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 1lvc_1_B DATA FIRST_RESID 294 DATA SEQUENCE DVLKGEKALK ASGLVPEHAD AFKKIARELN TYILFRPVNK LATNLIKSGV DATA SEQUENCE ATKGLNVHGK SSDWGPVAGY IPFDQDLSKK HGQQLAVEKG NLENKKSITE DATA SEQUENCE HEGEIGKIPL KLDHLRIEEL KENGIILKGK KEIDNGKKYY LLESNNQVYE DATA SEQUENCE FRISDENNEV QYKTKEGKIT VLGEKFNWRN IEVMAKNVEG VLKPLTADYD DATA SEQUENCE LFALAPSLTE IKKQIPQKEW DKVVNTPNXX EKQKGVTNLL IKYGIERKPD DATA SEQUENCE STKGTLSNWQ KQMLDRLNEA VKYTGYTGGD VVNHGTEQDN EEFPEKDNEI DATA SEQUENCE FIINPEGEFI LTKNWEMTGR FIEKNITGKD YLYYFNRSYN KIAPGNKAYI DATA SEQUENCE EWTDPITKAK INTIPXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS DATA SEQUENCE VKKIAGYLSD YYNSANHIFS QEKKRKISIF RGIQAYNEIE NVLKSKQIAP DATA SEQUENCE EYKNYFQYLK ERITNQVQLL LTHQKXXXXF KLLYKQLNFT ENETDNFEVF DATA SEQUENCE QKIID 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 294 D HA 0.000 nan 4.640 nan 0.000 0.175 294 D C 0.000 176.313 176.300 0.022 0.000 2.045 294 D CA 0.000 54.010 54.000 0.016 0.000 0.868 294 D CB 0.000 40.804 40.800 0.006 0.000 0.688 295 V N -1.821 118.115 119.914 0.037 0.000 4.175 295 V HA 0.704 4.826 4.120 0.003 0.000 0.272 295 V C 0.042 176.159 176.094 0.038 0.000 1.171 295 V CA -0.362 61.961 62.300 0.038 0.000 0.803 295 V CB 0.755 32.622 31.823 0.073 0.000 1.223 295 V HN 0.095 nan 8.190 nan 0.000 0.413 296 L N 0.205 121.455 121.223 0.045 0.000 2.565 296 L HA 0.582 4.924 4.340 0.003 0.000 0.261 296 L C -0.839 176.078 176.870 0.078 0.000 0.932 296 L CA -0.509 54.366 54.840 0.058 0.000 0.878 296 L CB 2.293 44.388 42.059 0.059 0.000 1.333 296 L HN 0.743 nan 8.230 nan 0.000 0.409 297 K N 1.372 121.825 120.400 0.089 0.000 2.395 297 K HA 0.852 5.174 4.320 0.003 0.000 0.247 297 K C -0.051 176.629 176.600 0.134 0.000 0.973 297 K CA -0.523 55.831 56.287 0.112 0.000 0.828 297 K CB 2.393 34.945 32.500 0.086 0.000 1.272 297 K HN 0.747 nan 8.250 nan 0.000 0.439 298 G N 1.275 110.185 108.800 0.182 0.000 2.888 298 G HA2 -0.251 3.711 3.960 0.003 0.000 0.441 298 G HA3 -0.251 3.711 3.960 0.003 0.000 0.441 298 G C 0.578 175.615 174.900 0.228 0.000 1.461 298 G CA -0.141 45.068 45.100 0.182 0.000 0.897 298 G HN 0.695 nan 8.290 nan 0.000 0.547 299 E N 0.090 120.413 120.200 0.206 0.000 2.276 299 E HA -0.340 4.012 4.350 0.003 0.000 0.226 299 E C 2.242 178.926 176.600 0.141 0.000 1.090 299 E CA 2.088 58.596 56.400 0.180 0.000 0.930 299 E CB -0.336 29.433 29.700 0.115 0.000 0.791 299 E HN 0.735 nan 8.360 nan 0.000 0.467 300 K N 0.244 120.712 120.400 0.113 0.000 2.127 300 K HA -0.179 4.143 4.320 0.003 0.000 0.208 300 K C 2.007 178.666 176.600 0.098 0.000 1.047 300 K CA 1.598 57.937 56.287 0.086 0.000 0.927 300 K CB -0.114 32.429 32.500 0.072 0.000 0.716 300 K HN 0.175 nan 8.250 nan 0.000 0.450 301 A N 0.288 123.199 122.820 0.151 0.000 1.970 301 A HA -0.042 4.280 4.320 0.003 0.000 0.216 301 A C 1.871 179.563 177.584 0.180 0.000 1.170 301 A CA 0.630 52.774 52.037 0.179 0.000 0.645 301 A CB -0.275 18.863 19.000 0.230 0.000 0.816 301 A HN 0.300 nan 8.150 nan 0.000 0.447 302 L N -0.005 121.321 121.223 0.173 0.000 2.156 302 L HA -0.003 4.339 4.340 0.003 0.000 0.208 302 L C 1.718 178.536 176.870 -0.088 0.000 1.095 302 L CA 1.671 56.502 54.840 -0.015 0.000 0.770 302 L CB -0.385 41.725 42.059 0.086 0.000 0.914 302 L HN 0.284 nan 8.230 nan 0.000 0.439 303 K N -1.033 119.361 120.400 -0.011 0.000 2.569 303 K HA 0.149 4.471 4.320 0.003 0.000 0.193 303 K C 1.153 177.731 176.600 -0.038 0.000 1.026 303 K CA 0.538 56.810 56.287 -0.025 0.000 1.093 303 K CB 0.071 32.575 32.500 0.005 0.000 0.849 303 K HN 0.351 nan 8.250 nan 0.000 0.509 304 A N -0.243 122.546 122.820 -0.052 0.000 2.377 304 A HA 0.085 4.407 4.320 0.003 0.000 0.209 304 A C 1.638 179.166 177.584 -0.093 0.000 1.359 304 A CA -0.192 51.818 52.037 -0.045 0.000 1.026 304 A CB 0.383 19.383 19.000 -0.001 0.000 1.224 304 A HN 0.116 nan 8.150 nan 0.000 0.528 305 S N -0.614 114.967 115.700 -0.198 0.000 2.436 305 S HA 0.298 4.770 4.470 0.003 0.000 0.228 305 S C 1.805 176.198 174.600 -0.344 0.000 1.014 305 S CA 1.266 59.258 58.200 -0.348 0.000 0.950 305 S CB -0.049 62.574 63.200 -0.962 0.000 0.784 305 S HN 1.728 nan 8.310 nan 0.000 0.504 306 G N 0.855 109.476 108.800 -0.299 0.000 2.317 306 G HA2 -0.248 3.714 3.960 0.003 0.000 0.227 306 G HA3 -0.248 3.714 3.960 0.003 0.000 0.227 306 G C 0.074 174.804 174.900 -0.284 0.000 1.042 306 G CA 0.055 45.019 45.100 -0.226 0.000 0.623 306 G HN 0.375 nan 8.290 nan 0.000 0.509 307 L N 1.142 122.051 121.223 -0.523 0.000 2.503 307 L HA 0.363 4.705 4.340 0.003 0.000 0.287 307 L C 1.155 177.830 176.870 -0.324 0.000 1.252 307 L CA 0.429 54.885 54.840 -0.641 0.000 0.835 307 L CB 0.507 41.950 42.059 -1.028 0.000 1.099 307 L HN 0.129 nan 8.230 nan 0.000 0.516 308 V N 4.153 123.974 119.914 -0.154 0.000 2.432 308 V HA 0.177 4.299 4.120 0.003 0.000 0.275 308 V C -1.250 174.886 176.094 0.070 0.000 1.043 308 V CA -1.202 61.115 62.300 0.028 0.000 0.925 308 V CB 0.961 32.899 31.823 0.191 0.000 0.985 308 V HN 0.749 nan 8.190 nan 0.000 0.466 309 P HA -0.266 nan 4.420 nan 0.000 0.208 309 P C 1.289 178.625 177.300 0.060 0.000 0.999 309 P CA 1.687 64.821 63.100 0.057 0.000 0.988 309 P CB 0.306 32.036 31.700 0.049 0.000 0.745 310 E N -1.084 119.121 120.200 0.007 0.000 2.200 310 E HA -0.256 4.096 4.350 0.003 0.000 0.211 310 E C 2.177 178.671 176.600 -0.178 0.000 1.048 310 E CA 1.616 57.965 56.400 -0.085 0.000 0.851 310 E CB -1.217 28.389 29.700 -0.158 0.000 0.747 310 E HN 0.560 nan 8.360 nan 0.000 0.462 311 H N -0.441 118.525 119.070 -0.174 0.000 2.293 311 H HA -0.021 4.537 4.556 0.003 0.000 0.300 311 H C 2.117 177.141 175.328 -0.506 0.000 1.082 311 H CA 1.317 57.089 56.048 -0.460 0.000 1.308 311 H CB -0.484 29.049 29.762 -0.382 0.000 1.375 311 H HN 0.275 nan 8.280 nan 0.000 0.495 312 A N 1.912 124.744 122.820 0.020 0.000 1.859 312 A HA -0.260 4.062 4.320 0.003 0.000 0.218 312 A C 2.141 180.047 177.584 0.536 0.000 1.209 312 A CA 2.321 54.560 52.037 0.337 0.000 0.639 312 A CB -0.640 18.511 19.000 0.252 0.000 0.835 312 A HN 0.356 nan 8.150 nan 0.000 0.450 313 D N -0.082 120.527 120.400 0.347 0.000 2.108 313 D HA -0.140 4.502 4.640 0.003 0.000 0.190 313 D C 2.177 178.562 176.300 0.141 0.000 0.995 313 D CA 1.914 56.043 54.000 0.215 0.000 0.834 313 D CB -0.852 40.009 40.800 0.102 0.000 0.967 313 D HN 0.467 nan 8.370 nan 0.000 0.446 314 A N -0.217 122.610 122.820 0.012 0.000 2.148 314 A HA -0.193 4.129 4.320 0.003 0.000 0.222 314 A C 2.110 179.753 177.584 0.098 0.000 1.161 314 A CA 1.101 53.121 52.037 -0.029 0.000 0.662 314 A CB -0.998 17.902 19.000 -0.167 0.000 0.799 314 A HN 0.259 nan 8.150 nan 0.000 0.466 315 F N -0.660 119.412 119.950 0.204 0.000 2.220 315 F HA -0.055 4.473 4.527 0.003 0.000 0.290 315 F C 2.293 178.213 175.800 0.199 0.000 1.080 315 F CA 0.789 58.929 58.000 0.234 0.000 1.318 315 F CB -0.146 39.058 39.000 0.341 0.000 1.063 315 F HN 0.078 nan 8.300 nan 0.000 0.498 316 K N 0.918 121.572 120.400 0.424 0.000 2.117 316 K HA -0.317 4.005 4.320 0.003 0.000 0.215 316 K C 1.668 178.350 176.600 0.136 0.000 1.053 316 K CA 2.133 58.546 56.287 0.210 0.000 0.935 316 K CB -0.357 32.168 32.500 0.041 0.000 0.719 316 K HN 0.270 nan 8.250 nan 0.000 0.460 317 K N 0.462 120.940 120.400 0.130 0.000 1.969 317 K HA -0.199 4.123 4.320 0.003 0.000 0.223 317 K C 2.160 178.818 176.600 0.096 0.000 1.048 317 K CA 2.130 58.468 56.287 0.085 0.000 0.983 317 K CB -0.648 31.890 32.500 0.064 0.000 0.738 317 K HN 0.162 nan 8.250 nan 0.000 0.446 318 I N 0.430 121.079 120.570 0.132 0.000 2.229 318 I HA -0.299 3.873 4.170 0.003 0.000 0.250 318 I C 2.252 178.431 176.117 0.103 0.000 1.096 318 I CA 1.921 63.294 61.300 0.121 0.000 1.358 318 I CB -0.998 37.106 38.000 0.174 0.000 1.047 318 I HN 0.150 nan 8.210 nan 0.000 0.422 319 A N 0.875 123.764 122.820 0.116 0.000 1.929 319 A HA -0.129 4.193 4.320 0.003 0.000 0.216 319 A C 2.591 180.198 177.584 0.040 0.000 1.176 319 A CA 1.669 53.748 52.037 0.069 0.000 0.628 319 A CB -0.593 18.453 19.000 0.078 0.000 0.816 319 A HN 0.566 nan 8.150 nan 0.000 0.444 320 R N -0.044 120.479 120.500 0.039 0.000 2.057 320 R HA -0.027 4.315 4.340 0.003 0.000 0.224 320 R C 1.657 177.972 176.300 0.025 0.000 1.136 320 R CA 1.357 57.465 56.100 0.014 0.000 0.968 320 R CB -0.567 29.735 30.300 0.004 0.000 0.863 320 R HN 0.547 nan 8.270 nan 0.000 0.433 321 E N 0.458 120.677 120.200 0.032 0.000 2.187 321 E HA -0.196 4.156 4.350 0.003 0.000 0.199 321 E C 1.225 177.844 176.600 0.032 0.000 1.004 321 E CA 1.192 57.609 56.400 0.028 0.000 0.813 321 E CB 0.006 29.724 29.700 0.030 0.000 0.736 321 E HN 0.212 nan 8.360 nan 0.000 0.468 322 L N 0.761 122.011 121.223 0.046 0.000 2.700 322 L HA 0.079 4.421 4.340 0.003 0.000 0.234 322 L C 0.034 176.938 176.870 0.057 0.000 1.156 322 L CA -0.078 54.793 54.840 0.052 0.000 0.946 322 L CB -0.431 41.675 42.059 0.080 0.000 1.216 322 L HN 0.007 nan 8.230 nan 0.000 0.493 323 N N 1.321 120.054 118.700 0.055 0.000 2.652 323 N HA -0.227 4.515 4.740 0.003 0.000 0.281 323 N C -0.406 175.212 175.510 0.180 0.000 1.084 323 N CA 1.174 54.278 53.050 0.089 0.000 0.775 323 N CB -0.447 38.070 38.487 0.050 0.000 0.923 323 N HN 0.544 nan 8.380 nan 0.000 0.558 324 T N -1.035 113.615 114.554 0.160 0.000 2.840 324 T HA 0.510 4.862 4.350 0.003 0.000 0.317 324 T C -0.813 173.943 174.700 0.093 0.000 1.401 324 T CA -0.864 61.376 62.100 0.233 0.000 1.028 324 T CB 0.719 69.708 68.868 0.202 0.000 1.317 324 T HN 0.123 nan 8.240 nan 0.000 0.495 325 Y N 0.525 120.851 120.300 0.044 0.000 2.352 325 Y HA 0.725 5.277 4.550 0.003 0.000 0.326 325 Y C 0.331 176.213 175.900 -0.030 0.000 1.166 325 Y CA -1.162 56.929 58.100 -0.014 0.000 1.182 325 Y CB 1.364 39.800 38.460 -0.041 0.000 1.216 325 Y HN 0.564 nan 8.280 nan 0.000 0.474 326 I N 5.113 125.703 120.570 0.033 0.000 2.468 326 I HA 0.289 4.461 4.170 0.003 0.000 0.284 326 I C -1.495 174.471 176.117 -0.251 0.000 1.038 326 I CA -0.648 60.553 61.300 -0.165 0.000 1.083 326 I CB 1.134 38.959 38.000 -0.291 0.000 1.223 326 I HN 0.281 nan 8.210 nan 0.000 0.443 327 L N 6.260 127.354 121.223 -0.215 0.000 2.307 327 L HA 0.568 4.910 4.340 0.003 0.000 0.284 327 L C -0.693 176.083 176.870 -0.158 0.000 1.023 327 L CA -0.157 54.614 54.840 -0.116 0.000 0.810 327 L CB 1.004 43.136 42.059 0.123 0.000 1.231 327 L HN 0.321 nan 8.230 nan 0.000 0.423 328 F N 1.325 121.346 119.950 0.118 0.000 2.492 328 F HA 0.594 5.123 4.527 0.003 0.000 0.327 328 F C 0.862 176.728 175.800 0.109 0.000 1.079 328 F CA -0.780 57.287 58.000 0.112 0.000 0.967 328 F CB 1.503 40.538 39.000 0.059 0.000 1.169 328 F HN 0.393 nan 8.300 nan 0.000 0.472 329 R N 1.945 122.664 120.500 0.364 0.000 2.652 329 R HA 0.317 4.659 4.340 0.003 0.000 0.271 329 R C -2.265 174.125 176.300 0.150 0.000 1.129 329 R CA -1.415 54.829 56.100 0.241 0.000 1.200 329 R CB -0.046 30.401 30.300 0.244 0.000 1.146 329 R HN 0.282 nan 8.270 nan 0.000 0.581 330 P HA 0.033 nan 4.420 nan 0.000 0.274 330 P C -1.035 176.268 177.300 0.005 0.000 1.264 330 P CA -0.085 63.030 63.100 0.025 0.000 0.795 330 P CB 0.499 32.216 31.700 0.027 0.000 1.064 331 V N 0.676 120.567 119.914 -0.038 0.000 2.624 331 V HA 0.158 4.280 4.120 0.003 0.000 0.294 331 V C -0.181 175.892 176.094 -0.035 0.000 1.077 331 V CA -0.802 61.481 62.300 -0.028 0.000 0.905 331 V CB 1.009 32.796 31.823 -0.060 0.000 1.025 331 V HN 0.631 nan 8.190 nan 0.000 0.440 332 N N 4.558 123.248 118.700 -0.016 0.000 1.960 332 N HA -0.147 4.595 4.740 0.003 0.000 0.295 332 N C 1.276 176.758 175.510 -0.047 0.000 1.364 332 N CA 0.252 53.288 53.050 -0.024 0.000 0.887 332 N CB 0.389 38.861 38.487 -0.025 0.000 1.226 332 N HN 0.645 nan 8.380 nan 0.000 0.492 333 K N 3.152 123.526 120.400 -0.043 0.000 2.160 333 K HA -0.129 4.193 4.320 0.003 0.000 0.206 333 K C 1.400 177.964 176.600 -0.061 0.000 1.047 333 K CA 1.128 57.382 56.287 -0.055 0.000 0.930 333 K CB 0.061 32.536 32.500 -0.042 0.000 0.720 333 K HN 0.665 nan 8.250 nan 0.000 0.450 334 L N -0.507 120.681 121.223 -0.059 0.000 2.610 334 L HA -0.003 4.339 4.340 0.003 0.000 0.232 334 L C 1.856 178.651 176.870 -0.125 0.000 1.149 334 L CA 0.238 55.029 54.840 -0.081 0.000 0.872 334 L CB -0.112 41.903 42.059 -0.074 0.000 0.992 334 L HN 0.165 nan 8.230 nan 0.000 0.447 335 A N -0.982 121.767 122.820 -0.119 0.000 2.220 335 A HA -0.039 4.283 4.320 0.003 0.000 0.211 335 A C 2.240 179.740 177.584 -0.140 0.000 1.176 335 A CA 0.966 52.910 52.037 -0.155 0.000 0.834 335 A CB -0.171 18.752 19.000 -0.129 0.000 0.868 335 A HN 0.273 nan 8.150 nan 0.000 0.488 336 T N -0.303 114.188 114.554 -0.105 0.000 2.812 336 T HA -0.120 4.232 4.350 0.003 0.000 0.264 336 T C 1.847 176.499 174.700 -0.080 0.000 1.042 336 T CA 1.594 63.641 62.100 -0.088 0.000 1.140 336 T CB -0.462 68.360 68.868 -0.077 0.000 0.870 336 T HN 0.392 nan 8.240 nan 0.000 0.445 337 N N 0.629 119.283 118.700 -0.077 0.000 2.289 337 N HA -0.016 4.726 4.740 0.003 0.000 0.184 337 N C 1.649 177.120 175.510 -0.064 0.000 1.016 337 N CA 0.684 53.699 53.050 -0.058 0.000 0.872 337 N CB -0.316 38.136 38.487 -0.058 0.000 0.973 337 N HN 0.327 nan 8.380 nan 0.000 0.433 338 L N 0.952 122.107 121.223 -0.112 0.000 2.034 338 L HA 0.065 4.407 4.340 0.003 0.000 0.203 338 L C 2.240 179.075 176.870 -0.058 0.000 1.074 338 L CA 0.805 55.572 54.840 -0.123 0.000 0.748 338 L CB -0.732 41.172 42.059 -0.258 0.000 0.905 338 L HN 0.082 nan 8.230 nan 0.000 0.439 339 I N -0.198 120.313 120.570 -0.100 0.000 2.143 339 I HA -0.468 3.704 4.170 0.003 0.000 0.245 339 I C 2.587 178.728 176.117 0.040 0.000 1.068 339 I CA 1.829 63.069 61.300 -0.101 0.000 1.326 339 I CB -0.537 37.253 38.000 -0.350 0.000 1.028 339 I HN 0.383 nan 8.210 nan 0.000 0.412 340 K N 0.926 121.340 120.400 0.024 0.000 2.089 340 K HA -0.208 4.114 4.320 0.003 0.000 0.210 340 K C 1.618 178.318 176.600 0.166 0.000 1.048 340 K CA 1.997 58.362 56.287 0.130 0.000 0.926 340 K CB -0.079 32.465 32.500 0.074 0.000 0.714 340 K HN 0.202 nan 8.250 nan 0.000 0.448 341 S N -0.512 115.250 115.700 0.102 0.000 2.743 341 S HA 0.168 4.640 4.470 0.003 0.000 0.230 341 S C 0.793 175.440 174.600 0.079 0.000 0.950 341 S CA 0.409 58.656 58.200 0.078 0.000 0.976 341 S CB 0.468 63.689 63.200 0.035 0.000 0.779 341 S HN 0.683 nan 8.310 nan 0.000 0.487 342 G N 0.700 109.602 108.800 0.170 0.000 2.241 342 G HA2 -0.297 3.665 3.960 0.003 0.000 0.244 342 G HA3 -0.297 3.665 3.960 0.003 0.000 0.244 342 G C 0.263 175.156 174.900 -0.011 0.000 0.998 342 G CA -0.057 45.033 45.100 -0.017 0.000 0.621 342 G HN 0.492 nan 8.290 nan 0.000 0.519 343 V N 1.992 121.955 119.914 0.081 0.000 2.752 343 V HA 0.336 4.458 4.120 0.003 0.000 0.306 343 V C 1.443 177.594 176.094 0.094 0.000 1.099 343 V CA 0.405 62.746 62.300 0.069 0.000 1.240 343 V CB 0.207 32.066 31.823 0.060 0.000 0.887 343 V HN 1.438 nan 8.190 nan 0.000 0.499 344 A N 4.388 127.237 122.820 0.048 0.000 2.386 344 A HA 0.574 4.896 4.320 0.003 0.000 0.246 344 A C 0.656 178.262 177.584 0.038 0.000 1.089 344 A CA 0.343 52.411 52.037 0.052 0.000 0.790 344 A CB 0.205 19.208 19.000 0.004 0.000 1.042 344 A HN 1.212 nan 8.150 nan 0.000 0.497 345 T N -0.884 113.678 114.554 0.014 0.000 2.856 345 T HA 0.582 4.934 4.350 0.003 0.000 0.283 345 T C -0.302 174.367 174.700 -0.052 0.000 1.008 345 T CA -0.901 61.172 62.100 -0.045 0.000 0.997 345 T CB 1.022 69.818 68.868 -0.120 0.000 0.992 345 T HN 0.826 nan 8.240 nan 0.000 0.454 346 K N 1.842 122.215 120.400 -0.045 0.000 2.295 346 K HA 0.610 4.932 4.320 0.003 0.000 0.270 346 K C 0.592 177.132 176.600 -0.101 0.000 1.011 346 K CA -0.719 55.536 56.287 -0.054 0.000 0.953 346 K CB 0.511 33.002 32.500 -0.015 0.000 0.956 346 K HN 0.746 nan 8.250 nan 0.000 0.477 347 G N 1.318 110.035 108.800 -0.139 0.000 3.039 347 G HA2 0.196 4.158 3.960 0.003 0.000 0.159 347 G HA3 0.196 4.158 3.960 0.003 0.000 0.159 347 G C 0.274 175.098 174.900 -0.127 0.000 1.284 347 G CA -0.891 44.079 45.100 -0.218 0.000 0.996 347 G HN 0.448 nan 8.290 nan 0.000 0.592 348 L N 1.267 122.425 121.223 -0.109 0.000 2.552 348 L HA 0.030 4.372 4.340 0.003 0.000 0.227 348 L C 2.243 178.956 176.870 -0.262 0.000 1.146 348 L CA 1.094 55.922 54.840 -0.021 0.000 0.858 348 L CB -1.295 40.803 42.059 0.065 0.000 0.969 348 L HN 0.669 nan 8.230 nan 0.000 0.451 349 N N -0.361 118.151 118.700 -0.314 0.000 2.333 349 N HA -0.073 4.669 4.740 0.003 0.000 0.178 349 N C 0.481 175.755 175.510 -0.394 0.000 1.018 349 N CA 0.232 53.048 53.050 -0.389 0.000 0.882 349 N CB -0.232 37.869 38.487 -0.642 0.000 0.984 349 N HN 0.046 nan 8.380 nan 0.000 0.434 350 V N 0.992 120.717 119.914 -0.315 0.000 2.350 350 V HA 0.207 4.329 4.120 0.003 0.000 0.276 350 V C -0.082 175.923 176.094 -0.149 0.000 1.028 350 V CA -0.521 61.663 62.300 -0.192 0.000 0.860 350 V CB 0.938 32.714 31.823 -0.078 0.000 0.990 350 V HN 0.329 nan 8.190 nan 0.000 0.453 351 H N 2.226 121.293 119.070 -0.004 0.000 2.755 351 H HA 0.319 4.877 4.556 0.003 0.000 0.273 351 H C 1.454 176.776 175.328 -0.010 0.000 1.055 351 H CA 0.015 56.052 56.048 -0.018 0.000 1.191 351 H CB 1.029 30.757 29.762 -0.057 0.000 1.536 351 H HN 0.792 nan 8.280 nan 0.000 0.529 352 G N 1.168 110.024 108.800 0.093 0.000 2.554 352 G HA2 0.076 4.038 3.960 0.003 0.000 0.238 352 G HA3 0.076 4.038 3.960 0.003 0.000 0.238 352 G C -0.135 174.801 174.900 0.061 0.000 1.259 352 G CA -0.483 44.649 45.100 0.054 0.000 0.843 352 G HN 0.080 nan 8.290 nan 0.000 0.582 353 K N 0.917 121.349 120.400 0.053 0.000 2.156 353 K HA 0.297 4.619 4.320 0.003 0.000 0.271 353 K C 0.868 177.495 176.600 0.046 0.000 0.995 353 K CA -0.353 55.968 56.287 0.057 0.000 0.890 353 K CB 1.659 34.198 32.500 0.066 0.000 1.073 353 K HN 0.655 nan 8.250 nan 0.000 0.454 354 S N 0.856 116.577 115.700 0.036 0.000 2.658 354 S HA 0.052 4.524 4.470 0.003 0.000 0.249 354 S C 0.610 175.216 174.600 0.009 0.000 1.363 354 S CA -0.571 57.636 58.200 0.012 0.000 0.964 354 S CB 0.468 63.663 63.200 -0.008 0.000 0.973 354 S HN 0.613 nan 8.310 nan 0.000 0.588 355 S N -0.474 115.203 115.700 -0.038 0.000 2.638 355 S HA 0.594 5.066 4.470 0.003 0.000 0.302 355 S C -1.207 173.367 174.600 -0.043 0.000 1.096 355 S CA -0.328 57.832 58.200 -0.068 0.000 0.953 355 S CB 1.471 64.517 63.200 -0.255 0.000 1.107 355 S HN 0.820 nan 8.310 nan 0.000 0.503 356 D N 0.297 120.728 120.400 0.052 0.000 2.594 356 D HA 0.218 4.860 4.640 0.003 0.000 0.256 356 D C -0.086 176.322 176.300 0.181 0.000 1.393 356 D CA -0.315 53.737 54.000 0.086 0.000 0.797 356 D CB -0.223 40.648 40.800 0.117 0.000 1.110 356 D HN 0.590 nan 8.370 nan 0.000 0.495 357 W N 0.320 121.599 121.300 -0.036 0.000 3.083 357 W HA 0.605 5.267 4.660 0.003 0.000 0.333 357 W C 0.338 176.794 176.519 -0.106 0.000 1.217 357 W CA -0.880 56.439 57.345 -0.044 0.000 1.170 357 W CB 0.546 30.006 29.460 -0.001 0.000 1.437 357 W HN 0.251 nan 8.180 nan 0.000 0.557 358 G N 1.823 110.627 108.800 0.007 0.000 2.692 358 G HA2 -0.296 3.666 3.960 0.003 0.000 0.248 358 G HA3 -0.296 3.666 3.960 0.003 0.000 0.248 358 G C -1.718 172.879 174.900 -0.506 0.000 1.340 358 G CA 0.098 44.966 45.100 -0.386 0.000 0.896 358 G HN 0.406 nan 8.290 nan 0.000 0.570 359 P HA -0.072 nan 4.420 nan 0.000 0.214 359 P C 2.074 179.194 177.300 -0.301 0.000 1.163 359 P CA 2.307 65.133 63.100 -0.458 0.000 0.889 359 P CB -0.206 31.180 31.700 -0.523 0.000 0.790 360 V N -0.365 119.324 119.914 -0.375 0.000 2.688 360 V HA -0.174 3.948 4.120 0.003 0.000 0.256 360 V C 1.310 177.323 176.094 -0.136 0.000 1.084 360 V CA 0.648 62.829 62.300 -0.199 0.000 1.103 360 V CB -2.212 29.433 31.823 -0.297 0.000 0.688 360 V HN 0.159 nan 8.190 nan 0.000 0.480 361 A N 0.900 123.569 122.820 -0.252 0.000 2.568 361 A HA 0.241 4.563 4.320 0.003 0.000 0.273 361 A C 1.675 179.120 177.584 -0.231 0.000 0.978 361 A CA 1.180 53.094 52.037 -0.204 0.000 0.946 361 A CB -1.144 17.757 19.000 -0.165 0.000 0.842 361 A HN 1.555 nan 8.150 nan 0.000 0.484 362 G N 1.611 110.270 108.800 -0.234 0.000 2.284 362 G HA2 -0.230 3.732 3.960 0.003 0.000 0.216 362 G HA3 -0.230 3.732 3.960 0.003 0.000 0.216 362 G C 0.083 174.744 174.900 -0.399 0.000 1.009 362 G CA 0.267 45.153 45.100 -0.357 0.000 0.625 362 G HN 0.930 nan 8.290 nan 0.000 0.501 363 Y N 0.512 120.750 120.300 -0.105 0.000 2.419 363 Y HA 0.670 5.222 4.550 0.003 0.000 0.328 363 Y C 1.159 177.011 175.900 -0.080 0.000 1.162 363 Y CA -1.090 56.956 58.100 -0.089 0.000 1.174 363 Y CB 1.232 39.632 38.460 -0.100 0.000 1.228 363 Y HN 0.036 nan 8.280 nan 0.000 0.473 364 I N 5.409 126.058 120.570 0.132 0.000 2.293 364 I HA 0.131 4.303 4.170 0.003 0.000 0.299 364 I C -2.304 173.848 176.117 0.059 0.000 1.153 364 I CA -1.813 59.527 61.300 0.066 0.000 1.302 364 I CB -0.285 37.752 38.000 0.061 0.000 1.460 364 I HN 0.241 nan 8.210 nan 0.000 0.552 365 P HA -0.086 nan 4.420 nan 0.000 0.268 365 P C 0.360 177.702 177.300 0.070 0.000 1.208 365 P CA 0.065 63.170 63.100 0.009 0.000 0.777 365 P CB 0.661 32.326 31.700 -0.058 0.000 0.875 366 F N 1.944 121.871 119.950 -0.038 0.000 2.053 366 F HA -0.057 4.472 4.527 0.003 0.000 0.292 366 F C 0.942 176.757 175.800 0.025 0.000 1.125 366 F CA 1.149 59.144 58.000 -0.008 0.000 1.193 366 F CB -0.532 38.458 39.000 -0.017 0.000 0.996 366 F HN 0.212 nan 8.300 nan 0.000 0.470 367 D N 1.238 121.677 120.400 0.066 0.000 2.398 367 D HA -0.020 4.622 4.640 0.003 0.000 0.250 367 D C 1.020 177.345 176.300 0.042 0.000 1.287 367 D CA 0.148 54.170 54.000 0.037 0.000 0.992 367 D CB 0.354 41.293 40.800 0.231 0.000 1.071 367 D HN 0.265 nan 8.370 nan 0.000 0.514 368 Q N 2.336 122.132 119.800 -0.006 0.000 2.458 368 Q HA -0.216 4.126 4.340 0.003 0.000 0.215 368 Q C 0.765 176.861 176.000 0.159 0.000 0.989 368 Q CA 0.949 56.785 55.803 0.056 0.000 0.895 368 Q CB -0.167 28.594 28.738 0.038 0.000 0.934 368 Q HN 0.655 nan 8.270 nan 0.000 0.475 369 D N -0.701 119.829 120.400 0.217 0.000 2.371 369 D HA -0.081 4.561 4.640 0.003 0.000 0.234 369 D C 0.501 177.015 176.300 0.356 0.000 1.049 369 D CA 0.202 54.419 54.000 0.361 0.000 0.907 369 D CB 0.231 41.305 40.800 0.456 0.000 0.891 369 D HN 0.016 nan 8.370 nan 0.000 0.531 370 L N -0.195 121.134 121.223 0.178 0.000 2.808 370 L HA 0.279 4.621 4.340 0.003 0.000 0.246 370 L C 0.629 177.441 176.870 -0.096 0.000 1.153 370 L CA 0.023 54.829 54.840 -0.056 0.000 0.956 370 L CB -0.079 41.777 42.059 -0.338 0.000 1.270 370 L HN -0.008 nan 8.230 nan 0.000 0.528 371 S N -1.570 114.245 115.700 0.192 0.000 2.745 371 S HA 0.317 4.789 4.470 0.003 0.000 0.292 371 S C 1.319 176.162 174.600 0.406 0.000 1.127 371 S CA -0.437 57.865 58.200 0.171 0.000 1.007 371 S CB 0.960 64.226 63.200 0.109 0.000 1.165 371 S HN 0.276 nan 8.310 nan 0.000 0.544 372 K N 0.582 121.145 120.400 0.272 0.000 2.059 372 K HA -0.122 4.200 4.320 0.003 0.000 0.212 372 K C 0.703 177.450 176.600 0.245 0.000 1.050 372 K CA 1.161 57.612 56.287 0.274 0.000 0.927 372 K CB -0.526 32.068 32.500 0.157 0.000 0.714 372 K HN 0.292 nan 8.250 nan 0.000 0.447 373 K N 2.154 122.673 120.400 0.199 0.000 2.878 373 K HA -0.022 4.300 4.320 0.003 0.000 0.242 373 K C -0.123 176.604 176.600 0.212 0.000 0.985 373 K CA 0.130 56.512 56.287 0.157 0.000 1.168 373 K CB -1.047 31.523 32.500 0.116 0.000 0.993 373 K HN 0.389 nan 8.250 nan 0.000 0.476 374 H N 0.408 119.582 119.070 0.175 0.000 2.897 374 H HA 0.204 4.762 4.556 0.003 0.000 0.347 374 H C 1.366 176.725 175.328 0.052 0.000 1.068 374 H CA 1.389 57.536 56.048 0.165 0.000 1.426 374 H CB 0.490 30.284 29.762 0.052 0.000 1.410 374 H HN 0.508 nan 8.280 nan 0.000 0.597 375 G N 3.481 112.120 108.800 -0.267 0.000 2.205 375 G HA2 -0.281 3.681 3.960 0.003 0.000 0.261 375 G HA3 -0.281 3.681 3.960 0.003 0.000 0.261 375 G C 0.020 174.843 174.900 -0.129 0.000 0.980 375 G CA 0.419 45.270 45.100 -0.415 0.000 0.632 375 G HN 0.738 nan 8.290 nan 0.000 0.533 376 Q N 0.251 120.034 119.800 -0.028 0.000 2.360 376 Q HA 0.569 4.911 4.340 0.003 0.000 0.254 376 Q C 1.158 177.167 176.000 0.014 0.000 0.975 376 Q CA 0.043 55.835 55.803 -0.017 0.000 0.912 376 Q CB 1.500 30.237 28.738 -0.002 0.000 1.212 376 Q HN 0.492 nan 8.270 nan 0.000 0.452 377 Q N 3.042 122.847 119.800 0.008 0.000 2.062 377 Q HA -0.224 4.118 4.340 0.003 0.000 0.209 377 Q C 0.762 176.782 176.000 0.033 0.000 0.996 377 Q CA 1.574 57.393 55.803 0.026 0.000 0.859 377 Q CB 0.186 28.932 28.738 0.014 0.000 0.920 377 Q HN 0.579 nan 8.270 nan 0.000 0.415 378 L N -0.222 121.015 121.223 0.023 0.000 2.591 378 L HA 0.151 4.493 4.340 0.003 0.000 0.228 378 L C 1.927 178.817 176.870 0.033 0.000 1.133 378 L CA 0.944 55.800 54.840 0.027 0.000 0.880 378 L CB -0.941 41.130 42.059 0.019 0.000 1.033 378 L HN 0.314 nan 8.230 nan 0.000 0.450 379 A N -0.524 122.317 122.820 0.035 0.000 1.935 379 A HA -0.027 4.295 4.320 0.003 0.000 0.214 379 A C 2.322 179.939 177.584 0.056 0.000 1.178 379 A CA 0.914 52.976 52.037 0.043 0.000 0.640 379 A CB -0.188 18.835 19.000 0.038 0.000 0.825 379 A HN 0.135 nan 8.150 nan 0.000 0.447 380 V N 0.452 120.406 119.914 0.067 0.000 2.270 380 V HA -0.256 3.866 4.120 0.003 0.000 0.245 380 V C 2.395 178.520 176.094 0.052 0.000 1.043 380 V CA 2.247 64.596 62.300 0.081 0.000 1.014 380 V CB -0.939 30.954 31.823 0.118 0.000 0.645 380 V HN 0.624 nan 8.190 nan 0.000 0.447 381 E N 0.079 120.307 120.200 0.048 0.000 2.033 381 E HA -0.294 4.058 4.350 0.003 0.000 0.199 381 E C 2.312 178.926 176.600 0.025 0.000 1.011 381 E CA 1.442 57.862 56.400 0.033 0.000 0.815 381 E CB -0.307 29.414 29.700 0.036 0.000 0.755 381 E HN 0.397 nan 8.360 nan 0.000 0.451 382 K N 0.131 120.551 120.400 0.033 0.000 2.228 382 K HA -0.180 4.142 4.320 0.003 0.000 0.205 382 K C 2.043 178.660 176.600 0.029 0.000 1.045 382 K CA 1.204 57.513 56.287 0.037 0.000 0.931 382 K CB -0.314 32.216 32.500 0.051 0.000 0.727 382 K HN 0.241 nan 8.250 nan 0.000 0.458 383 G N 0.702 109.515 108.800 0.022 0.000 2.425 383 G HA2 -0.211 3.751 3.960 0.003 0.000 0.213 383 G HA3 -0.211 3.751 3.960 0.003 0.000 0.213 383 G C 1.157 176.035 174.900 -0.037 0.000 1.201 383 G CA 0.605 45.710 45.100 0.009 0.000 0.799 383 G HN 0.363 nan 8.290 nan 0.000 0.534 384 N N 0.184 118.844 118.700 -0.066 0.000 2.049 384 N HA -0.187 4.555 4.740 0.003 0.000 0.198 384 N C 2.219 177.652 175.510 -0.129 0.000 1.030 384 N CA 1.233 54.187 53.050 -0.161 0.000 0.870 384 N CB -0.226 38.189 38.487 -0.119 0.000 1.045 384 N HN 0.225 nan 8.380 nan 0.000 0.434 385 L N 1.677 122.871 121.223 -0.048 0.000 2.013 385 L HA -0.209 4.133 4.340 0.003 0.000 0.212 385 L C 2.175 179.042 176.870 -0.005 0.000 1.073 385 L CA 1.439 56.271 54.840 -0.014 0.000 0.753 385 L CB -0.188 41.879 42.059 0.013 0.000 0.890 385 L HN 0.145 nan 8.230 nan 0.000 0.432 386 E N -0.042 120.161 120.200 0.005 0.000 2.273 386 E HA -0.199 4.152 4.350 0.003 0.000 0.198 386 E C 1.817 178.427 176.600 0.017 0.000 1.002 386 E CA 0.835 57.257 56.400 0.037 0.000 0.828 386 E CB -0.294 29.446 29.700 0.067 0.000 0.747 386 E HN 0.555 nan 8.360 nan 0.000 0.491 387 N N 0.278 118.953 118.700 -0.041 0.000 2.258 387 N HA -0.029 4.713 4.740 0.003 0.000 0.183 387 N C 1.503 177.043 175.510 0.051 0.000 1.029 387 N CA 0.730 53.755 53.050 -0.041 0.000 0.857 387 N CB -0.133 38.209 38.487 -0.241 0.000 1.008 387 N HN 0.060 nan 8.380 nan 0.000 0.433 388 K N 1.045 121.455 120.400 0.016 0.000 2.286 388 K HA -0.110 4.212 4.320 0.003 0.000 0.203 388 K C 1.816 178.474 176.600 0.096 0.000 1.045 388 K CA 1.038 57.404 56.287 0.131 0.000 0.935 388 K CB 0.100 32.656 32.500 0.093 0.000 0.737 388 K HN 0.145 nan 8.250 nan 0.000 0.460 389 K N 0.124 120.559 120.400 0.057 0.000 2.098 389 K HA 0.024 4.346 4.320 0.003 0.000 0.203 389 K C 1.886 178.515 176.600 0.049 0.000 1.051 389 K CA 1.034 57.345 56.287 0.039 0.000 0.957 389 K CB 0.214 32.732 32.500 0.030 0.000 0.738 389 K HN 0.019 nan 8.250 nan 0.000 0.447 390 S N 1.252 116.999 115.700 0.079 0.000 2.442 390 S HA -0.076 4.396 4.470 0.003 0.000 0.236 390 S C 1.690 176.375 174.600 0.142 0.000 1.007 390 S CA 0.726 59.008 58.200 0.137 0.000 0.965 390 S CB -0.064 63.180 63.200 0.073 0.000 0.773 390 S HN 0.211 nan 8.310 nan 0.000 0.504 391 I N 1.990 122.629 120.570 0.115 0.000 2.584 391 I HA -0.048 4.124 4.170 0.003 0.000 0.255 391 I C 2.712 178.864 176.117 0.057 0.000 1.145 391 I CA 1.585 62.945 61.300 0.099 0.000 1.462 391 I CB -1.701 36.382 38.000 0.138 0.000 1.102 391 I HN 0.458 nan 8.210 nan 0.000 0.433 392 T N -2.725 111.851 114.554 0.036 0.000 3.039 392 T HA 0.064 4.416 4.350 0.003 0.000 0.250 392 T C 1.617 176.289 174.700 -0.046 0.000 1.052 392 T CA 0.383 62.485 62.100 0.003 0.000 1.125 392 T CB -0.030 68.843 68.868 0.008 0.000 0.908 392 T HN 0.223 nan 8.240 nan 0.000 0.473 393 E N 0.244 120.379 120.200 -0.107 0.000 2.216 393 E HA -0.025 4.327 4.350 0.003 0.000 0.192 393 E C 1.061 177.428 176.600 -0.389 0.000 0.988 393 E CA 0.644 56.891 56.400 -0.256 0.000 0.834 393 E CB 0.098 29.587 29.700 -0.353 0.000 0.772 393 E HN 0.596 nan 8.360 nan 0.000 0.479 394 H N 0.301 119.365 119.070 -0.010 0.000 2.488 394 H HA 0.120 4.678 4.556 0.003 0.000 0.294 394 H C -0.312 175.008 175.328 -0.013 0.000 1.088 394 H CA -0.172 55.867 56.048 -0.016 0.000 1.086 394 H CB -0.113 29.633 29.762 -0.027 0.000 1.569 394 H HN 0.052 nan 8.280 nan 0.000 0.548 395 E N 0.900 121.126 120.200 0.044 0.000 3.072 395 E HA -0.018 4.334 4.350 0.003 0.000 0.241 395 E C 1.296 177.916 176.600 0.033 0.000 0.962 395 E CA 1.237 57.654 56.400 0.028 0.000 0.955 395 E CB -0.447 29.256 29.700 0.004 0.000 0.899 395 E HN 0.704 nan 8.360 nan 0.000 0.547 396 G N 4.027 112.843 108.800 0.027 0.000 2.176 396 G HA2 -0.247 3.715 3.960 0.003 0.000 0.232 396 G HA3 -0.247 3.715 3.960 0.003 0.000 0.232 396 G C 0.687 175.597 174.900 0.018 0.000 0.986 396 G CA 0.325 45.435 45.100 0.016 0.000 0.643 396 G HN 0.546 nan 8.290 nan 0.000 0.522 397 E N -0.882 119.340 120.200 0.037 0.000 2.288 397 E HA 0.337 4.689 4.350 0.003 0.000 0.200 397 E C 0.443 177.037 176.600 -0.011 0.000 0.880 397 E CA 0.363 56.768 56.400 0.008 0.000 0.971 397 E CB 0.853 30.558 29.700 0.008 0.000 0.954 397 E HN 0.396 nan 8.360 nan 0.000 0.489 398 I N 0.791 121.372 120.570 0.018 0.000 2.545 398 I HA 0.560 4.732 4.170 0.003 0.000 0.292 398 I C 0.347 176.479 176.117 0.024 0.000 1.040 398 I CA -0.676 60.628 61.300 0.008 0.000 1.068 398 I CB 1.472 39.474 38.000 0.003 0.000 1.251 398 I HN 0.047 nan 8.210 nan 0.000 0.424 399 G N 5.664 114.468 108.800 0.007 0.000 2.870 399 G HA2 0.729 4.691 3.960 0.003 0.000 0.299 399 G HA3 0.729 4.691 3.960 0.003 0.000 0.299 399 G C -1.437 173.451 174.900 -0.019 0.000 1.324 399 G CA -0.660 44.436 45.100 -0.007 0.000 0.808 399 G HN 0.518 nan 8.290 nan 0.000 0.535 400 K N -1.039 119.313 120.400 -0.081 0.000 2.385 400 K HA 0.812 5.134 4.320 0.003 0.000 0.248 400 K C -0.758 175.762 176.600 -0.134 0.000 0.955 400 K CA -0.847 55.369 56.287 -0.118 0.000 0.816 400 K CB 2.850 35.177 32.500 -0.289 0.000 1.250 400 K HN 0.845 nan 8.250 nan 0.000 0.434 401 I N -2.404 118.089 120.570 -0.128 0.000 3.006 401 I HA 0.482 4.654 4.170 0.003 0.000 0.306 401 I C -3.136 172.899 176.117 -0.136 0.000 1.250 401 I CA -2.733 58.492 61.300 -0.125 0.000 0.996 401 I CB 2.551 40.484 38.000 -0.112 0.000 1.261 401 I HN 0.406 nan 8.210 nan 0.000 0.442 402 P HA 0.212 nan 4.420 nan 0.000 0.269 402 P C -0.833 176.371 177.300 -0.160 0.000 1.215 402 P CA -0.183 62.847 63.100 -0.117 0.000 0.780 402 P CB 0.594 32.247 31.700 -0.079 0.000 0.898 403 L N 2.857 123.973 121.223 -0.178 0.000 2.276 403 L HA 0.420 4.762 4.340 0.003 0.000 0.286 403 L C -0.312 176.445 176.870 -0.188 0.000 1.061 403 L CA 0.150 54.835 54.840 -0.258 0.000 0.807 403 L CB 0.409 42.303 42.059 -0.276 0.000 1.177 403 L HN 0.172 nan 8.230 nan 0.000 0.429 404 K N 5.088 125.367 120.400 -0.202 0.000 2.259 404 K HA 0.660 4.982 4.320 0.003 0.000 0.249 404 K C -1.454 175.076 176.600 -0.117 0.000 0.942 404 K CA -0.410 55.800 56.287 -0.128 0.000 0.816 404 K CB 1.887 34.326 32.500 -0.102 0.000 1.155 404 K HN 0.579 nan 8.250 nan 0.000 0.428 405 L N 4.004 125.168 121.223 -0.097 0.000 2.345 405 L HA 0.315 4.657 4.340 0.003 0.000 0.274 405 L C -0.263 176.512 176.870 -0.159 0.000 0.999 405 L CA -1.081 53.710 54.840 -0.082 0.000 0.849 405 L CB 1.051 43.071 42.059 -0.064 0.000 1.220 405 L HN 0.716 nan 8.230 nan 0.000 0.422 406 D N 1.037 121.345 120.400 -0.154 0.000 2.363 406 D HA -0.049 4.593 4.640 0.003 0.000 0.240 406 D C 0.966 177.081 176.300 -0.310 0.000 1.236 406 D CA -0.345 53.479 54.000 -0.294 0.000 0.927 406 D CB 0.715 41.461 40.800 -0.091 0.000 1.150 406 D HN 0.487 nan 8.370 nan 0.000 0.458 407 H N -0.727 118.347 119.070 0.006 0.000 2.518 407 H HA -0.120 4.438 4.556 0.003 0.000 0.294 407 H C 1.739 177.066 175.328 -0.002 0.000 1.083 407 H CA 0.490 56.539 56.048 0.002 0.000 1.264 407 H CB -0.016 29.748 29.762 0.002 0.000 1.370 407 H HN 0.292 nan 8.280 nan 0.000 0.560 408 L N 0.855 122.112 121.223 0.056 0.000 2.056 408 L HA -0.022 4.320 4.340 0.003 0.000 0.202 408 L C 2.794 179.667 176.870 0.005 0.000 1.086 408 L CA 1.152 56.013 54.840 0.036 0.000 0.758 408 L CB -0.354 41.727 42.059 0.037 0.000 0.912 408 L HN -0.086 nan 8.230 nan 0.000 0.446 409 R N 0.088 120.583 120.500 -0.007 0.000 2.140 409 R HA -0.221 4.121 4.340 0.003 0.000 0.250 409 R C 2.077 178.360 176.300 -0.028 0.000 1.150 409 R CA 2.092 58.182 56.100 -0.017 0.000 0.966 409 R CB -0.854 29.444 30.300 -0.003 0.000 0.869 409 R HN 0.454 nan 8.270 nan 0.000 0.445 410 I N 0.916 121.466 120.570 -0.035 0.000 2.335 410 I HA -0.244 3.928 4.170 0.003 0.000 0.251 410 I C 2.251 178.352 176.117 -0.026 0.000 1.129 410 I CA 1.697 62.975 61.300 -0.038 0.000 1.402 410 I CB -1.018 36.957 38.000 -0.043 0.000 1.069 410 I HN 0.492 nan 8.210 nan 0.000 0.424 411 E N 0.892 121.083 120.200 -0.014 0.000 2.047 411 E HA -0.213 4.139 4.350 0.003 0.000 0.191 411 E C 1.997 178.589 176.600 -0.013 0.000 0.987 411 E CA 1.065 57.461 56.400 -0.008 0.000 0.799 411 E CB 0.097 29.799 29.700 0.004 0.000 0.752 411 E HN 0.474 nan 8.360 nan 0.000 0.449 412 E N 0.521 120.711 120.200 -0.016 0.000 2.038 412 E HA -0.208 4.144 4.350 0.003 0.000 0.195 412 E C 2.288 178.872 176.600 -0.026 0.000 1.000 412 E CA 1.242 57.630 56.400 -0.021 0.000 0.803 412 E CB -0.165 29.518 29.700 -0.029 0.000 0.750 412 E HN 0.346 nan 8.360 nan 0.000 0.448 413 L N 1.006 122.208 121.223 -0.035 0.000 2.261 413 L HA -0.199 4.143 4.340 0.003 0.000 0.216 413 L C 2.558 179.414 176.870 -0.025 0.000 1.114 413 L CA 0.954 55.771 54.840 -0.038 0.000 0.777 413 L CB -0.371 41.655 42.059 -0.056 0.000 0.910 413 L HN 0.102 nan 8.230 nan 0.000 0.440 414 K N 0.172 120.560 120.400 -0.020 0.000 1.984 414 K HA -0.182 4.140 4.320 0.003 0.000 0.209 414 K C 2.088 178.685 176.600 -0.006 0.000 1.046 414 K CA 1.276 57.556 56.287 -0.011 0.000 0.934 414 K CB 0.101 32.594 32.500 -0.011 0.000 0.717 414 K HN 0.140 nan 8.250 nan 0.000 0.438 415 E N 0.983 121.179 120.200 -0.007 0.000 2.038 415 E HA -0.200 4.152 4.350 0.003 0.000 0.195 415 E C 1.734 178.332 176.600 -0.003 0.000 1.000 415 E CA 1.530 57.928 56.400 -0.004 0.000 0.803 415 E CB -0.670 29.027 29.700 -0.005 0.000 0.750 415 E HN 0.426 nan 8.360 nan 0.000 0.448 416 N N 0.056 118.751 118.700 -0.008 0.000 2.586 416 N HA -0.098 4.644 4.740 0.003 0.000 0.191 416 N C 0.821 176.334 175.510 0.003 0.000 1.085 416 N CA 0.703 53.749 53.050 -0.006 0.000 0.921 416 N CB -0.112 38.366 38.487 -0.015 0.000 0.954 416 N HN 0.305 nan 8.380 nan 0.000 0.448 417 G N 0.357 109.160 108.800 0.005 0.000 2.273 417 G HA2 -0.245 3.717 3.960 0.003 0.000 0.280 417 G HA3 -0.245 3.717 3.960 0.003 0.000 0.280 417 G C 0.671 175.584 174.900 0.022 0.000 1.047 417 G CA 0.071 45.179 45.100 0.014 0.000 0.869 417 G HN 0.238 nan 8.290 nan 0.000 0.502 418 I N -0.235 120.341 120.570 0.011 0.000 2.731 418 I HA 0.290 4.462 4.170 0.003 0.000 0.260 418 I C 1.745 177.868 176.117 0.010 0.000 1.138 418 I CA 1.388 62.697 61.300 0.015 0.000 1.461 418 I CB -0.675 37.316 38.000 -0.016 0.000 1.128 418 I HN 0.618 nan 8.210 nan 0.000 0.438 419 I N -1.999 118.566 120.570 -0.008 0.000 3.279 419 I HA 0.537 4.709 4.170 0.003 0.000 0.315 419 I C -1.596 174.525 176.117 0.006 0.000 1.225 419 I CA -0.966 60.330 61.300 -0.007 0.000 0.947 419 I CB 2.794 40.756 38.000 -0.064 0.000 1.293 419 I HN -0.265 nan 8.210 nan 0.000 0.468 420 L N 2.192 123.427 121.223 0.021 0.000 2.528 420 L HA 0.448 4.790 4.340 0.003 0.000 0.267 420 L C -0.514 176.366 176.870 0.017 0.000 0.961 420 L CA -0.508 54.342 54.840 0.016 0.000 0.866 420 L CB 2.028 44.103 42.059 0.027 0.000 1.248 420 L HN 0.625 nan 8.230 nan 0.000 0.404 421 K N 1.338 121.728 120.400 -0.017 0.000 2.436 421 K HA 0.508 4.830 4.320 0.003 0.000 0.275 421 K C 0.303 176.866 176.600 -0.060 0.000 0.999 421 K CA 0.645 56.901 56.287 -0.051 0.000 0.980 421 K CB 0.910 33.337 32.500 -0.121 0.000 0.919 421 K HN 0.767 nan 8.250 nan 0.000 0.484 422 G N 2.478 111.254 108.800 -0.041 0.000 2.933 422 G HA2 0.136 4.098 3.960 0.003 0.000 0.203 422 G HA3 0.136 4.098 3.960 0.003 0.000 0.203 422 G C -1.238 173.736 174.900 0.124 0.000 1.170 422 G CA -0.760 44.346 45.100 0.010 0.000 0.880 422 G HN 0.599 nan 8.290 nan 0.000 0.573 423 K N 1.099 121.611 120.400 0.188 0.000 2.547 423 K HA -0.048 4.274 4.320 0.003 0.000 0.275 423 K C 0.190 177.013 176.600 0.371 0.000 1.001 423 K CA 0.589 57.024 56.287 0.246 0.000 1.111 423 K CB 0.188 32.788 32.500 0.167 0.000 0.832 423 K HN 0.339 nan 8.250 nan 0.000 0.485 424 K N 2.838 123.420 120.400 0.303 0.000 2.202 424 K HA 0.041 4.363 4.320 0.003 0.000 0.264 424 K C -0.424 176.159 176.600 -0.028 0.000 1.010 424 K CA -0.088 56.166 56.287 -0.055 0.000 0.940 424 K CB 0.748 33.119 32.500 -0.216 0.000 0.983 424 K HN 0.696 nan 8.250 nan 0.000 0.475 425 E N 3.338 123.483 120.200 -0.091 0.000 2.372 425 E HA 0.349 4.701 4.350 0.003 0.000 0.279 425 E C -1.530 175.047 176.600 -0.038 0.000 0.946 425 E CA -0.685 55.704 56.400 -0.019 0.000 0.769 425 E CB 1.180 30.897 29.700 0.029 0.000 1.230 425 E HN 0.442 nan 8.360 nan 0.000 0.442 426 I N 3.081 123.639 120.570 -0.019 0.000 2.545 426 I HA 0.331 4.503 4.170 0.003 0.000 0.292 426 I C -0.347 175.778 176.117 0.014 0.000 1.040 426 I CA -0.580 60.701 61.300 -0.032 0.000 1.068 426 I CB 1.887 39.852 38.000 -0.058 0.000 1.251 426 I HN 0.726 nan 8.210 nan 0.000 0.424 427 D N 2.683 123.102 120.400 0.032 0.000 3.051 427 D HA 0.081 4.723 4.640 0.003 0.000 0.216 427 D C 0.672 176.991 176.300 0.032 0.000 1.454 427 D CA 0.425 54.457 54.000 0.054 0.000 1.400 427 D CB 0.217 41.075 40.800 0.097 0.000 0.975 427 D HN 0.413 nan 8.370 nan 0.000 0.212 428 N N 0.003 118.726 118.700 0.039 0.000 2.542 428 N HA 0.346 5.088 4.740 0.003 0.000 0.234 428 N C 0.215 175.711 175.510 -0.022 0.000 1.257 428 N CA 0.781 53.841 53.050 0.017 0.000 0.883 428 N CB 0.193 38.698 38.487 0.030 0.000 1.197 428 N HN 0.465 nan 8.380 nan 0.000 0.488 429 G N 0.149 108.927 108.800 -0.036 0.000 2.246 429 G HA2 -0.316 3.646 3.960 0.003 0.000 0.273 429 G HA3 -0.316 3.646 3.960 0.003 0.000 0.273 429 G C -0.147 174.687 174.900 -0.110 0.000 1.055 429 G CA 0.056 45.120 45.100 -0.060 0.000 0.851 429 G HN 0.360 nan 8.290 nan 0.000 0.500 430 K N -0.393 119.907 120.400 -0.168 0.000 2.318 430 K HA 0.455 4.777 4.320 0.003 0.000 0.249 430 K C 0.091 176.422 176.600 -0.449 0.000 0.942 430 K CA -0.949 55.145 56.287 -0.322 0.000 0.808 430 K CB 1.679 33.926 32.500 -0.421 0.000 1.189 430 K HN 0.127 nan 8.250 nan 0.000 0.428 431 K N 2.622 122.741 120.400 -0.469 0.000 2.316 431 K HA 0.216 4.538 4.320 0.003 0.000 0.289 431 K C -0.961 175.317 176.600 -0.537 0.000 1.070 431 K CA 0.081 56.119 56.287 -0.415 0.000 0.928 431 K CB 0.398 32.729 32.500 -0.282 0.000 1.039 431 K HN 0.435 nan 8.250 nan 0.000 0.480 432 Y N 1.023 121.181 120.300 -0.236 0.000 2.576 432 Y HA 0.329 4.881 4.550 0.003 0.000 0.346 432 Y C -0.794 174.961 175.900 -0.241 0.000 1.018 432 Y CA -1.169 56.807 58.100 -0.208 0.000 1.050 432 Y CB 2.038 40.350 38.460 -0.248 0.000 1.280 432 Y HN 0.414 nan 8.280 nan 0.000 0.474 433 Y N 3.311 123.696 120.300 0.140 0.000 2.327 433 Y HA 0.334 4.886 4.550 0.003 0.000 0.325 433 Y C -0.417 175.526 175.900 0.072 0.000 0.999 433 Y CA -1.256 56.894 58.100 0.082 0.000 1.195 433 Y CB 1.367 39.868 38.460 0.068 0.000 1.132 433 Y HN 0.443 nan 8.280 nan 0.000 0.455 434 L N 3.168 124.554 121.223 0.271 0.000 2.485 434 L HA 0.386 4.728 4.340 0.003 0.000 0.275 434 L C -1.191 175.812 176.870 0.222 0.000 1.207 434 L CA -0.155 54.824 54.840 0.232 0.000 0.855 434 L CB 0.579 42.792 42.059 0.256 0.000 1.114 434 L HN 0.511 nan 8.230 nan 0.000 0.485 435 L N 2.956 124.320 121.223 0.236 0.000 2.343 435 L HA 0.437 4.779 4.340 0.003 0.000 0.275 435 L C 0.336 177.336 176.870 0.217 0.000 1.056 435 L CA -0.500 54.443 54.840 0.172 0.000 0.804 435 L CB 1.383 43.517 42.059 0.124 0.000 1.203 435 L HN 0.676 nan 8.230 nan 0.000 0.440 436 E N 1.467 121.759 120.200 0.153 0.000 2.242 436 E HA 0.492 4.844 4.350 0.003 0.000 0.275 436 E C -0.873 175.834 176.600 0.178 0.000 1.002 436 E CA -0.235 56.268 56.400 0.171 0.000 0.841 436 E CB 2.056 31.827 29.700 0.119 0.000 1.109 436 E HN 0.432 nan 8.360 nan 0.000 0.394 437 S N 1.471 117.307 115.700 0.227 0.000 2.543 437 S HA 0.135 4.607 4.470 0.003 0.000 0.271 437 S C 0.057 174.784 174.600 0.212 0.000 1.148 437 S CA -0.854 57.493 58.200 0.245 0.000 0.914 437 S CB 0.529 63.981 63.200 0.421 0.000 1.096 437 S HN 0.521 nan 8.310 nan 0.000 0.471 438 N N 3.938 122.737 118.700 0.166 0.000 2.535 438 N HA -0.049 4.693 4.740 0.003 0.000 0.203 438 N C 0.136 175.720 175.510 0.124 0.000 1.301 438 N CA -0.117 53.005 53.050 0.121 0.000 0.859 438 N CB -0.562 37.977 38.487 0.087 0.000 1.055 438 N HN 0.679 nan 8.380 nan 0.000 0.457 439 N N 0.860 119.675 118.700 0.193 0.000 2.463 439 N HA 0.009 4.751 4.740 0.003 0.000 0.270 439 N C 0.188 175.781 175.510 0.138 0.000 1.205 439 N CA -0.266 52.887 53.050 0.173 0.000 0.974 439 N CB 0.589 39.277 38.487 0.335 0.000 1.197 439 N HN 0.239 nan 8.380 nan 0.000 0.504 440 Q N 1.448 121.305 119.800 0.095 0.000 2.089 440 Q HA 0.172 4.514 4.340 0.003 0.000 0.248 440 Q C -0.451 175.549 176.000 0.000 0.000 0.828 440 Q CA -0.098 55.732 55.803 0.044 0.000 1.102 440 Q CB 0.418 29.167 28.738 0.019 0.000 1.221 440 Q HN 0.387 nan 8.270 nan 0.000 0.455 441 V N -0.667 119.263 119.914 0.027 0.000 3.029 441 V HA 0.242 4.364 4.120 0.003 0.000 0.230 441 V C -0.115 175.784 176.094 -0.325 0.000 1.254 441 V CA 0.657 62.873 62.300 -0.141 0.000 1.276 441 V CB 0.107 31.895 31.823 -0.059 0.000 1.080 441 V HN 0.215 nan 8.190 nan 0.000 0.495 442 Y N 0.658 120.892 120.300 -0.111 0.000 2.420 442 Y HA 0.660 5.212 4.550 0.003 0.000 0.334 442 Y C 0.102 175.796 175.900 -0.343 0.000 1.094 442 Y CA -1.094 56.840 58.100 -0.277 0.000 1.126 442 Y CB 1.100 39.385 38.460 -0.292 0.000 1.217 442 Y HN 0.104 nan 8.280 nan 0.000 0.462 443 E N 2.165 122.192 120.200 -0.288 0.000 2.176 443 E HA 0.481 4.833 4.350 0.003 0.000 0.267 443 E C -1.637 174.858 176.600 -0.175 0.000 0.893 443 E CA -0.424 55.870 56.400 -0.177 0.000 0.761 443 E CB 0.873 30.436 29.700 -0.229 0.000 1.133 443 E HN 0.488 nan 8.360 nan 0.000 0.409 444 F N 2.583 122.726 119.950 0.322 0.000 2.461 444 F HA 0.644 5.173 4.527 0.003 0.000 0.332 444 F C 0.563 176.672 175.800 0.516 0.000 1.073 444 F CA -0.669 57.578 58.000 0.412 0.000 1.017 444 F CB 1.539 40.685 39.000 0.244 0.000 1.301 444 F HN 0.345 nan 8.300 nan 0.000 0.492 445 R N 1.031 121.879 120.500 0.580 0.000 2.739 445 R HA 0.578 4.920 4.340 0.003 0.000 0.266 445 R C -2.437 173.903 176.300 0.068 0.000 1.044 445 R CA -0.629 55.573 56.100 0.170 0.000 0.885 445 R CB 1.976 32.004 30.300 -0.453 0.000 1.260 445 R HN 0.822 nan 8.270 nan 0.000 0.477 446 I N 1.984 122.587 120.570 0.055 0.000 2.619 446 I HA 0.318 4.490 4.170 0.003 0.000 0.292 446 I C -0.646 175.626 176.117 0.258 0.000 1.100 446 I CA -0.502 60.861 61.300 0.106 0.000 1.043 446 I CB 2.300 40.359 38.000 0.098 0.000 1.239 446 I HN 0.775 nan 8.210 nan 0.000 0.420 447 S N 4.674 120.562 115.700 0.312 0.000 2.564 447 S HA 0.061 4.533 4.470 0.003 0.000 0.278 447 S C 0.660 175.333 174.600 0.123 0.000 1.333 447 S CA -0.093 58.318 58.200 0.351 0.000 1.048 447 S CB 0.962 64.331 63.200 0.281 0.000 0.900 447 S HN 0.818 nan 8.310 nan 0.000 0.505 448 D N 2.208 122.617 120.400 0.014 0.000 2.271 448 D HA -0.014 4.628 4.640 0.003 0.000 0.206 448 D C 1.128 177.434 176.300 0.009 0.000 0.967 448 D CA 0.732 54.752 54.000 0.034 0.000 0.867 448 D CB 0.298 41.093 40.800 -0.008 0.000 0.960 448 D HN 0.713 nan 8.370 nan 0.000 0.509 449 E N 0.600 120.768 120.200 -0.052 0.000 2.076 449 E HA -0.095 4.257 4.350 0.003 0.000 0.190 449 E C 1.360 177.957 176.600 -0.006 0.000 0.979 449 E CA 1.148 57.524 56.400 -0.039 0.000 0.807 449 E CB -0.038 29.612 29.700 -0.083 0.000 0.761 449 E HN 0.381 nan 8.360 nan 0.000 0.454 450 N N -1.349 117.350 118.700 -0.002 0.000 2.171 450 N HA 0.101 4.843 4.740 0.003 0.000 0.212 450 N C -0.431 175.081 175.510 0.004 0.000 1.184 450 N CA 0.143 53.196 53.050 0.005 0.000 0.888 450 N CB 0.345 38.831 38.487 -0.002 0.000 1.038 450 N HN -0.083 nan 8.380 nan 0.000 0.517 451 N N -0.416 118.292 118.700 0.013 0.000 2.828 451 N HA -0.191 4.551 4.740 0.003 0.000 0.248 451 N C -1.306 174.197 175.510 -0.012 0.000 1.044 451 N CA 0.993 54.034 53.050 -0.015 0.000 0.851 451 N CB -1.199 37.238 38.487 -0.083 0.000 1.136 451 N HN 0.582 nan 8.380 nan 0.000 0.572 452 E N 0.061 120.272 120.200 0.018 0.000 2.354 452 E HA 0.309 4.661 4.350 0.003 0.000 0.269 452 E C -0.132 176.487 176.600 0.030 0.000 1.036 452 E CA -0.271 56.134 56.400 0.008 0.000 0.876 452 E CB 1.237 30.951 29.700 0.023 0.000 1.009 452 E HN -0.036 nan 8.360 nan 0.000 0.416 453 V N 3.187 123.103 119.914 0.004 0.000 2.472 453 V HA 0.191 4.313 4.120 0.003 0.000 0.290 453 V C -0.106 176.040 176.094 0.086 0.000 1.037 453 V CA -0.465 61.859 62.300 0.040 0.000 0.908 453 V CB 1.388 33.215 31.823 0.006 0.000 0.985 453 V HN 0.645 nan 8.190 nan 0.000 0.454 454 Q N 3.373 123.275 119.800 0.170 0.000 2.394 454 Q HA 0.620 4.962 4.340 0.003 0.000 0.273 454 Q C -1.385 175.014 176.000 0.665 0.000 1.089 454 Q CA -0.688 55.310 55.803 0.325 0.000 0.812 454 Q CB 3.086 31.931 28.738 0.178 0.000 1.353 454 Q HN 0.861 nan 8.270 nan 0.000 0.438 455 Y N -1.124 119.414 120.300 0.396 0.000 2.773 455 Y HA 0.834 5.386 4.550 0.003 0.000 0.323 455 Y C -1.018 174.935 175.900 0.090 0.000 1.183 455 Y CA -1.310 56.926 58.100 0.226 0.000 1.144 455 Y CB 1.940 40.435 38.460 0.059 0.000 1.340 455 Y HN 0.616 nan 8.280 nan 0.000 0.531 456 K N -0.263 120.005 120.400 -0.221 0.000 2.675 456 K HA 0.248 4.570 4.320 0.003 0.000 0.280 456 K C -1.502 174.741 176.600 -0.594 0.000 0.993 456 K CA -0.515 55.516 56.287 -0.427 0.000 0.863 456 K CB 1.547 33.537 32.500 -0.850 0.000 1.438 456 K HN 0.949 nan 8.250 nan 0.000 0.389 457 T N 0.204 114.244 114.554 -0.856 0.000 2.900 457 T HA 0.184 4.536 4.350 0.003 0.000 0.307 457 T C 0.215 174.591 174.700 -0.541 0.000 1.065 457 T CA -0.198 61.413 62.100 -0.816 0.000 1.105 457 T CB 0.890 69.206 68.868 -0.920 0.000 0.979 457 T HN 0.637 nan 8.240 nan 0.000 0.544 458 K N 1.025 121.176 120.400 -0.415 0.000 2.102 458 K HA 0.221 4.543 4.320 0.003 0.000 0.244 458 K C 0.394 176.846 176.600 -0.246 0.000 1.021 458 K CA -0.511 55.606 56.287 -0.283 0.000 0.913 458 K CB 0.414 32.804 32.500 -0.183 0.000 1.062 458 K HN 0.741 nan 8.250 nan 0.000 0.485 459 E N 0.091 120.186 120.200 -0.176 0.000 2.534 459 E HA -0.126 4.226 4.350 0.003 0.000 0.264 459 E C 0.985 177.503 176.600 -0.136 0.000 0.981 459 E CA 0.835 57.152 56.400 -0.139 0.000 0.948 459 E CB 0.044 29.691 29.700 -0.090 0.000 0.934 459 E HN 0.815 nan 8.360 nan 0.000 0.459 460 G N 2.626 111.350 108.800 -0.127 0.000 3.015 460 G HA2 -0.441 3.521 3.960 0.003 0.000 0.232 460 G HA3 -0.441 3.521 3.960 0.003 0.000 0.232 460 G C 0.734 175.551 174.900 -0.138 0.000 1.148 460 G CA 1.468 46.499 45.100 -0.115 0.000 0.851 460 G HN 0.487 nan 8.290 nan 0.000 0.555 461 K N 0.953 121.258 120.400 -0.159 0.000 2.285 461 K HA 0.578 4.900 4.320 0.003 0.000 0.255 461 K C 0.318 176.774 176.600 -0.240 0.000 1.000 461 K CA 0.496 56.675 56.287 -0.180 0.000 0.887 461 K CB 0.211 32.599 32.500 -0.186 0.000 0.997 461 K HN 0.932 nan 8.250 nan 0.000 0.510 462 I N 0.028 120.451 120.570 -0.246 0.000 2.787 462 I HA 0.250 4.422 4.170 0.003 0.000 0.294 462 I C -0.156 175.796 176.117 -0.275 0.000 1.365 462 I CA -0.538 60.592 61.300 -0.283 0.000 1.029 462 I CB 1.829 39.714 38.000 -0.193 0.000 1.313 462 I HN 0.905 nan 8.210 nan 0.000 0.431 463 T N 2.950 117.303 114.554 -0.336 0.000 2.589 463 T HA 0.026 4.378 4.350 0.003 0.000 0.342 463 T C 1.310 175.981 174.700 -0.049 0.000 1.044 463 T CA 0.575 62.553 62.100 -0.203 0.000 1.020 463 T CB 0.733 69.534 68.868 -0.112 0.000 1.070 463 T HN 0.962 nan 8.240 nan 0.000 0.524 464 V N -0.599 119.352 119.914 0.061 0.000 3.052 464 V HA 0.286 4.408 4.120 0.003 0.000 0.254 464 V C 1.962 178.081 176.094 0.041 0.000 1.100 464 V CA 0.813 63.141 62.300 0.046 0.000 1.112 464 V CB -0.922 30.944 31.823 0.072 0.000 0.738 464 V HN 0.751 nan 8.190 nan 0.000 0.469 465 L N 1.771 123.034 121.223 0.066 0.000 2.688 465 L HA 0.476 4.818 4.340 0.003 0.000 0.234 465 L C 1.610 178.500 176.870 0.033 0.000 1.192 465 L CA 0.591 55.466 54.840 0.058 0.000 0.984 465 L CB -0.555 41.557 42.059 0.089 0.000 1.232 465 L HN 0.655 nan 8.230 nan 0.000 0.465 466 G N 0.412 109.215 108.800 0.004 0.000 2.160 466 G HA2 -0.244 3.718 3.960 0.003 0.000 0.244 466 G HA3 -0.244 3.718 3.960 0.003 0.000 0.244 466 G C 0.006 174.892 174.900 -0.022 0.000 1.022 466 G CA -0.066 45.025 45.100 -0.016 0.000 0.741 466 G HN 0.475 nan 8.290 nan 0.000 0.508 467 E N -0.594 119.588 120.200 -0.030 0.000 2.212 467 E HA 0.706 5.058 4.350 0.003 0.000 0.270 467 E C -0.057 176.427 176.600 -0.193 0.000 0.956 467 E CA -0.778 55.603 56.400 -0.030 0.000 0.825 467 E CB 1.507 31.270 29.700 0.104 0.000 1.167 467 E HN 0.192 nan 8.360 nan 0.000 0.400 468 K N 2.300 122.592 120.400 -0.181 0.000 2.525 468 K HA 0.467 4.788 4.320 0.003 0.000 0.254 468 K C -1.898 174.575 176.600 -0.212 0.000 0.934 468 K CA -0.573 55.505 56.287 -0.349 0.000 0.802 468 K CB 0.902 33.271 32.500 -0.217 0.000 1.295 468 K HN 0.426 nan 8.250 nan 0.000 0.433 469 F N 1.067 120.889 119.950 -0.212 0.000 2.725 469 F HA 0.361 4.890 4.527 0.003 0.000 0.309 469 F C -0.276 175.359 175.800 -0.274 0.000 1.132 469 F CA -1.162 56.717 58.000 -0.202 0.000 0.957 469 F CB 0.475 39.366 39.000 -0.183 0.000 1.286 469 F HN 0.492 nan 8.300 nan 0.000 0.440 470 N N 0.818 119.577 118.700 0.098 0.000 2.297 470 N HA 0.099 4.841 4.740 0.003 0.000 0.204 470 N C -0.874 174.601 175.510 -0.059 0.000 1.036 470 N CA 0.606 53.618 53.050 -0.063 0.000 0.991 470 N CB 0.153 38.634 38.487 -0.010 0.000 1.198 470 N HN 0.714 nan 8.380 nan 0.000 0.515 471 W N 1.719 123.047 121.300 0.046 0.000 2.424 471 W HA 0.471 5.132 4.660 0.003 0.000 0.318 471 W C 0.207 176.742 176.519 0.027 0.000 1.016 471 W CA -0.823 56.539 57.345 0.029 0.000 1.268 471 W CB 1.353 30.797 29.460 -0.026 0.000 1.297 471 W HN 0.101 nan 8.180 nan 0.000 0.428 472 R N 1.377 122.059 120.500 0.304 0.000 2.981 472 R HA 0.470 4.812 4.340 0.003 0.000 0.228 472 R C -0.661 175.817 176.300 0.297 0.000 1.421 472 R CA -1.267 54.942 56.100 0.182 0.000 1.073 472 R CB 0.915 31.197 30.300 -0.030 0.000 1.568 472 R HN 0.202 nan 8.270 nan 0.000 0.514 473 N N 0.324 119.144 118.700 0.200 0.000 2.372 473 N HA 0.338 5.080 4.740 0.003 0.000 0.291 473 N C -0.979 174.568 175.510 0.061 0.000 1.024 473 N CA -0.407 52.717 53.050 0.123 0.000 0.873 473 N CB 1.128 39.641 38.487 0.042 0.000 1.206 473 N HN 0.348 nan 8.380 nan 0.000 0.486 474 I N 2.127 122.658 120.570 -0.066 0.000 2.379 474 I HA 0.066 4.238 4.170 0.003 0.000 0.290 474 I C 0.363 176.392 176.117 -0.146 0.000 1.063 474 I CA 0.040 61.191 61.300 -0.248 0.000 1.351 474 I CB 0.360 38.183 38.000 -0.295 0.000 1.410 474 I HN 0.300 nan 8.210 nan 0.000 0.505 475 E N 5.180 125.320 120.200 -0.100 0.000 2.231 475 E HA 0.555 4.907 4.350 0.003 0.000 0.277 475 E C -0.963 175.614 176.600 -0.038 0.000 0.999 475 E CA -0.669 55.677 56.400 -0.090 0.000 0.827 475 E CB 2.481 32.097 29.700 -0.139 0.000 1.101 475 E HN 0.274 nan 8.360 nan 0.000 0.393 476 V N 2.488 122.357 119.914 -0.074 0.000 2.960 476 V HA 0.309 4.431 4.120 0.003 0.000 0.315 476 V C -0.301 175.796 176.094 0.005 0.000 1.087 476 V CA -1.054 61.220 62.300 -0.043 0.000 0.982 476 V CB 1.886 33.607 31.823 -0.171 0.000 1.039 476 V HN 0.652 nan 8.190 nan 0.000 0.437 477 M N 2.704 122.339 119.600 0.057 0.000 2.217 477 M HA 0.680 5.162 4.480 0.003 0.000 0.354 477 M C -0.091 176.221 176.300 0.020 0.000 1.225 477 M CA 0.014 55.354 55.300 0.067 0.000 1.137 477 M CB 0.627 33.275 32.600 0.081 0.000 1.576 477 M HN 0.926 nan 8.290 nan 0.000 0.461 478 A N 3.751 126.573 122.820 0.004 0.000 2.606 478 A HA 0.759 5.081 4.320 0.003 0.000 0.293 478 A C -1.346 176.227 177.584 -0.019 0.000 1.082 478 A CA -1.020 51.008 52.037 -0.014 0.000 0.685 478 A CB 1.417 20.394 19.000 -0.039 0.000 1.284 478 A HN 0.771 nan 8.150 nan 0.000 0.408 479 K N 0.323 120.708 120.400 -0.025 0.000 2.166 479 K HA 0.600 4.922 4.320 0.003 0.000 0.245 479 K C -0.293 176.287 176.600 -0.033 0.000 0.967 479 K CA -0.619 55.648 56.287 -0.033 0.000 0.863 479 K CB 1.293 33.767 32.500 -0.044 0.000 1.107 479 K HN 0.646 nan 8.250 nan 0.000 0.436 480 N N 1.158 119.839 118.700 -0.031 0.000 2.497 480 N HA 0.127 4.868 4.740 0.003 0.000 0.271 480 N C -1.419 174.072 175.510 -0.032 0.000 1.142 480 N CA -0.463 52.569 53.050 -0.029 0.000 0.965 480 N CB 1.103 39.576 38.487 -0.023 0.000 1.077 480 N HN 0.419 nan 8.380 nan 0.000 0.462 481 V N 3.437 123.332 119.914 -0.032 0.000 2.385 481 V HA 0.272 4.394 4.120 0.003 0.000 0.277 481 V C -0.095 175.980 176.094 -0.032 0.000 1.012 481 V CA -0.865 61.414 62.300 -0.034 0.000 0.832 481 V CB 0.313 32.112 31.823 -0.040 0.000 1.028 481 V HN 0.997 nan 8.190 nan 0.000 0.436 482 E N 3.711 123.894 120.200 -0.028 0.000 2.393 482 E HA -0.268 4.084 4.350 0.003 0.000 0.169 482 E C 1.325 177.911 176.600 -0.024 0.000 1.591 482 E CA 0.901 57.286 56.400 -0.025 0.000 0.661 482 E CB -0.994 28.691 29.700 -0.026 0.000 1.097 482 E HN 1.630 nan 8.360 nan 0.000 0.356 483 G N 0.341 109.127 108.800 -0.023 0.000 2.609 483 G HA2 -0.430 3.532 3.960 0.003 0.000 0.235 483 G HA3 -0.430 3.532 3.960 0.003 0.000 0.235 483 G C 0.488 175.372 174.900 -0.026 0.000 1.177 483 G CA 0.837 45.924 45.100 -0.023 0.000 0.707 483 G HN 1.320 nan 8.290 nan 0.000 0.513 484 V N -0.708 119.189 119.914 -0.029 0.000 2.785 484 V HA 0.798 4.920 4.120 0.003 0.000 0.300 484 V C 0.546 176.619 176.094 -0.035 0.000 1.062 484 V CA -1.274 61.007 62.300 -0.032 0.000 1.029 484 V CB 1.823 33.626 31.823 -0.033 0.000 1.024 484 V HN 0.360 nan 8.190 nan 0.000 0.477 485 L N 4.158 125.357 121.223 -0.039 0.000 2.270 485 L HA 0.500 4.842 4.340 0.003 0.000 0.286 485 L C 0.286 177.128 176.870 -0.047 0.000 1.059 485 L CA -0.046 54.769 54.840 -0.042 0.000 0.839 485 L CB 0.511 42.541 42.059 -0.047 0.000 1.221 485 L HN 0.657 nan 8.230 nan 0.000 0.431 486 K N 5.753 126.129 120.400 -0.041 0.000 2.172 486 K HA 0.491 4.813 4.320 0.003 0.000 0.276 486 K C -2.373 174.209 176.600 -0.030 0.000 1.013 486 K CA -1.933 54.332 56.287 -0.037 0.000 0.913 486 K CB 1.150 33.631 32.500 -0.031 0.000 1.055 486 K HN 0.265 nan 8.250 nan 0.000 0.461 487 P HA 0.193 nan 4.420 nan 0.000 0.272 487 P C -0.462 176.888 177.300 0.083 0.000 1.230 487 P CA -0.237 62.852 63.100 -0.018 0.000 0.788 487 P CB 0.776 32.382 31.700 -0.156 0.000 0.949 488 L N 0.316 121.608 121.223 0.114 0.000 2.313 488 L HA 0.665 5.007 4.340 0.003 0.000 0.268 488 L C 1.075 178.027 176.870 0.135 0.000 1.010 488 L CA -0.509 54.392 54.840 0.101 0.000 0.814 488 L CB 1.841 43.926 42.059 0.042 0.000 1.304 488 L HN 0.402 nan 8.230 nan 0.000 0.441 489 T N -0.463 114.110 114.554 0.030 0.000 2.676 489 T HA 0.755 5.107 4.350 0.003 0.000 0.269 489 T C -0.631 174.041 174.700 -0.046 0.000 0.952 489 T CA -0.094 61.977 62.100 -0.050 0.000 1.040 489 T CB 1.541 70.323 68.868 -0.144 0.000 1.352 489 T HN 0.680 nan 8.240 nan 0.000 0.554 490 A N 1.310 124.089 122.820 -0.069 0.000 2.346 490 A HA 0.550 4.872 4.320 0.003 0.000 0.252 490 A C 0.178 177.717 177.584 -0.075 0.000 1.089 490 A CA -0.306 51.707 52.037 -0.039 0.000 0.797 490 A CB -0.143 18.841 19.000 -0.027 0.000 1.047 490 A HN 0.876 nan 8.150 nan 0.000 0.494 491 D N -1.065 119.325 120.400 -0.017 0.000 2.449 491 D HA 0.308 4.950 4.640 0.003 0.000 0.250 491 D C -1.381 174.960 176.300 0.068 0.000 1.050 491 D CA -0.446 53.519 54.000 -0.059 0.000 1.024 491 D CB 0.486 41.283 40.800 -0.005 0.000 1.218 491 D HN 0.328 nan 8.370 nan 0.000 0.566 492 Y N 0.451 120.729 120.300 -0.037 0.000 2.556 492 Y HA 0.249 4.800 4.550 0.003 0.000 0.352 492 Y C -0.186 175.801 175.900 0.144 0.000 1.006 492 Y CA -0.688 57.371 58.100 -0.068 0.000 1.277 492 Y CB -0.201 38.148 38.460 -0.186 0.000 1.136 492 Y HN 0.169 nan 8.280 nan 0.000 0.523 493 D N 3.156 123.742 120.400 0.310 0.000 2.264 493 D HA 0.286 4.928 4.640 0.003 0.000 0.250 493 D C -0.486 176.015 176.300 0.336 0.000 1.113 493 D CA -0.189 53.967 54.000 0.260 0.000 0.871 493 D CB 0.939 41.794 40.800 0.092 0.000 1.167 493 D HN 0.385 nan 8.370 nan 0.000 0.447 494 L N 3.875 125.252 121.223 0.256 0.000 2.281 494 L HA 0.184 4.526 4.340 0.003 0.000 0.285 494 L C 0.774 177.689 176.870 0.074 0.000 1.074 494 L CA -0.535 54.400 54.840 0.158 0.000 0.817 494 L CB 0.728 42.792 42.059 0.008 0.000 1.168 494 L HN 0.515 nan 8.230 nan 0.000 0.434 495 F N 3.931 123.865 119.950 -0.028 0.000 2.039 495 F HA 0.149 4.679 4.527 0.003 0.000 0.294 495 F C 0.953 176.680 175.800 -0.121 0.000 1.130 495 F CA 1.043 59.025 58.000 -0.030 0.000 1.189 495 F CB 0.264 39.269 39.000 0.008 0.000 0.983 495 F HN 0.468 nan 8.300 nan 0.000 0.471 496 A N -0.641 122.092 122.820 -0.146 0.000 2.599 496 A HA 0.632 4.954 4.320 0.003 0.000 0.290 496 A C -1.863 175.609 177.584 -0.187 0.000 1.101 496 A CA -0.680 51.160 52.037 -0.328 0.000 0.674 496 A CB 0.910 19.606 19.000 -0.506 0.000 1.277 496 A HN 0.182 nan 8.150 nan 0.000 0.419 497 L N 0.667 121.785 121.223 -0.176 0.000 2.404 497 L HA 0.675 5.017 4.340 0.003 0.000 0.272 497 L C -0.053 176.906 176.870 0.148 0.000 0.980 497 L CA -0.560 54.285 54.840 0.008 0.000 0.836 497 L CB 2.005 44.089 42.059 0.042 0.000 1.238 497 L HN 0.918 nan 8.230 nan 0.000 0.408 498 A N 5.778 128.721 122.820 0.205 0.000 2.399 498 A HA 0.723 5.044 4.320 0.003 0.000 0.327 498 A C -2.626 175.163 177.584 0.341 0.000 1.367 498 A CA -1.385 50.818 52.037 0.277 0.000 0.842 498 A CB 0.360 19.524 19.000 0.274 0.000 1.142 498 A HN 0.291 nan 8.150 nan 0.000 0.495 499 P HA 0.232 nan 4.420 nan 0.000 0.288 499 P C 0.118 177.538 177.300 0.200 0.000 1.267 499 P CA -0.149 63.058 63.100 0.178 0.000 0.815 499 P CB 1.550 33.179 31.700 -0.118 0.000 0.989 500 S N 3.095 118.919 115.700 0.208 0.000 2.546 500 S HA 0.009 4.481 4.470 0.003 0.000 0.290 500 S C 1.573 176.078 174.600 -0.158 0.000 1.290 500 S CA -0.523 57.611 58.200 -0.109 0.000 1.069 500 S CB -0.125 62.929 63.200 -0.243 0.000 0.846 500 S HN 0.481 nan 8.310 nan 0.000 0.495 501 L N 2.778 123.891 121.223 -0.182 0.000 2.197 501 L HA -0.194 4.148 4.340 0.003 0.000 0.215 501 L C 2.984 179.751 176.870 -0.171 0.000 1.095 501 L CA 2.004 56.751 54.840 -0.156 0.000 0.764 501 L CB -0.992 40.996 42.059 -0.117 0.000 0.897 501 L HN 1.127 nan 8.230 nan 0.000 0.436 502 T N -3.287 111.162 114.554 -0.175 0.000 2.652 502 T HA -0.284 4.067 4.350 0.003 0.000 0.267 502 T C 1.585 176.185 174.700 -0.165 0.000 1.039 502 T CA 1.384 63.392 62.100 -0.154 0.000 1.153 502 T CB -0.448 68.341 68.868 -0.132 0.000 0.863 502 T HN 0.364 nan 8.240 nan 0.000 0.428 503 E N 0.475 120.582 120.200 -0.156 0.000 2.501 503 E HA -0.058 4.294 4.350 0.003 0.000 0.203 503 E C 1.594 178.064 176.600 -0.216 0.000 1.072 503 E CA 0.432 56.739 56.400 -0.155 0.000 0.885 503 E CB -0.092 29.537 29.700 -0.119 0.000 0.813 503 E HN 0.633 nan 8.360 nan 0.000 0.556 504 I N 0.106 120.528 120.570 -0.247 0.000 3.265 504 I HA -0.124 4.048 4.170 0.003 0.000 0.282 504 I C 2.245 178.219 176.117 -0.237 0.000 1.207 504 I CA 0.696 61.830 61.300 -0.275 0.000 1.449 504 I CB -0.827 36.999 38.000 -0.290 0.000 1.121 504 I HN 0.064 nan 8.210 nan 0.000 0.442 505 K N 1.982 122.214 120.400 -0.281 0.000 2.155 505 K HA -0.085 4.237 4.320 0.003 0.000 0.203 505 K C 1.748 178.136 176.600 -0.353 0.000 1.052 505 K CA 1.004 57.034 56.287 -0.428 0.000 0.948 505 K CB -0.268 31.912 32.500 -0.533 0.000 0.728 505 K HN 0.107 nan 8.250 nan 0.000 0.448 506 K N 0.375 120.633 120.400 -0.237 0.000 2.442 506 K HA -0.166 4.155 4.320 0.003 0.000 0.199 506 K C 2.063 178.602 176.600 -0.102 0.000 1.044 506 K CA 1.318 57.512 56.287 -0.154 0.000 0.941 506 K CB 0.033 32.467 32.500 -0.111 0.000 0.759 506 K HN 0.224 nan 8.250 nan 0.000 0.472 507 Q N 0.756 120.498 119.800 -0.096 0.000 2.165 507 Q HA 0.083 4.425 4.340 0.003 0.000 0.197 507 Q C 0.326 176.377 176.000 0.084 0.000 0.952 507 Q CA 0.524 56.322 55.803 -0.010 0.000 0.848 507 Q CB 0.350 29.094 28.738 0.010 0.000 0.931 507 Q HN 0.180 nan 8.270 nan 0.000 0.470 508 I N 3.661 124.278 120.570 0.079 0.000 2.588 508 I HA 0.125 4.297 4.170 0.003 0.000 0.283 508 I C -1.883 174.282 176.117 0.080 0.000 1.119 508 I CA -1.804 59.604 61.300 0.181 0.000 1.419 508 I CB 0.330 38.239 38.000 -0.151 0.000 1.394 508 I HN 0.141 nan 8.210 nan 0.000 0.562 509 P HA -0.036 nan 4.420 nan 0.000 0.266 509 P C 0.240 177.616 177.300 0.126 0.000 1.215 509 P CA -0.112 63.062 63.100 0.123 0.000 0.763 509 P CB 1.008 32.797 31.700 0.149 0.000 0.806 510 Q N 3.476 123.337 119.800 0.102 0.000 2.118 510 Q HA -0.226 4.116 4.340 0.003 0.000 0.211 510 Q C 1.656 177.776 176.000 0.200 0.000 0.998 510 Q CA 2.105 58.004 55.803 0.161 0.000 0.872 510 Q CB -0.162 28.644 28.738 0.114 0.000 0.925 510 Q HN 0.535 nan 8.270 nan 0.000 0.414 511 K N 0.158 120.640 120.400 0.136 0.000 1.973 511 K HA -0.185 4.137 4.320 0.003 0.000 0.212 511 K C 2.079 178.755 176.600 0.126 0.000 1.047 511 K CA 1.393 57.747 56.287 0.111 0.000 0.937 511 K CB -0.338 32.211 32.500 0.081 0.000 0.721 511 K HN 0.270 nan 8.250 nan 0.000 0.440 512 E N -0.010 120.271 120.200 0.135 0.000 2.219 512 E HA -0.243 4.109 4.350 0.003 0.000 0.198 512 E C 1.750 178.453 176.600 0.171 0.000 0.998 512 E CA 1.111 57.589 56.400 0.129 0.000 0.818 512 E CB -0.070 29.710 29.700 0.134 0.000 0.741 512 E HN 0.384 nan 8.360 nan 0.000 0.477 513 W N 1.924 123.216 121.300 -0.014 0.000 2.418 513 W HA -0.105 4.556 4.660 0.003 0.000 0.292 513 W C 1.514 178.018 176.519 -0.026 0.000 1.213 513 W CA 1.397 58.722 57.345 -0.033 0.000 1.283 513 W CB -0.152 29.293 29.460 -0.026 0.000 1.119 513 W HN 0.096 nan 8.180 nan 0.000 0.542 514 D N -0.158 120.270 120.400 0.047 0.000 2.178 514 D HA -0.192 4.450 4.640 0.003 0.000 0.202 514 D C 1.821 178.061 176.300 -0.100 0.000 0.974 514 D CA 1.138 55.071 54.000 -0.112 0.000 0.841 514 D CB -0.393 40.391 40.800 -0.027 0.000 0.953 514 D HN 0.233 nan 8.370 nan 0.000 0.478 515 K N 0.947 121.327 120.400 -0.033 0.000 2.362 515 K HA -0.148 4.174 4.320 0.003 0.000 0.202 515 K C 1.583 178.150 176.600 -0.055 0.000 1.045 515 K CA 1.070 57.340 56.287 -0.028 0.000 0.936 515 K CB 0.284 32.787 32.500 0.004 0.000 0.747 515 K HN 0.194 nan 8.250 nan 0.000 0.467 516 V N -5.223 114.633 119.914 -0.097 0.000 3.309 516 V HA 0.085 4.207 4.120 0.003 0.000 0.268 516 V C 1.133 177.120 176.094 -0.177 0.000 1.631 516 V CA -0.001 62.235 62.300 -0.105 0.000 1.018 516 V CB 0.567 32.349 31.823 -0.069 0.000 0.841 516 V HN -0.028 nan 8.190 nan 0.000 0.418 517 V N 1.645 121.373 119.914 -0.310 0.000 3.306 517 V HA 0.248 4.370 4.120 0.003 0.000 0.264 517 V C 0.826 176.719 176.094 -0.334 0.000 1.149 517 V CA 1.290 63.320 62.300 -0.451 0.000 1.143 517 V CB -0.736 30.483 31.823 -1.007 0.000 0.767 517 V HN 0.710 nan 8.190 nan 0.000 0.476 518 N N 1.071 119.627 118.700 -0.240 0.000 2.767 518 N HA 0.146 4.888 4.740 0.003 0.000 0.238 518 N C 0.346 175.789 175.510 -0.112 0.000 1.083 518 N CA 0.548 53.498 53.050 -0.166 0.000 0.964 518 N CB 0.605 39.012 38.487 -0.133 0.000 1.252 518 N HN 0.271 nan 8.380 nan 0.000 0.512 519 T N 1.083 115.575 114.554 -0.104 0.000 3.935 519 T HA -0.096 4.256 4.350 0.003 0.000 0.346 519 T C -1.699 172.967 174.700 -0.057 0.000 0.758 519 T CA 0.336 62.393 62.100 -0.071 0.000 1.874 519 T CB -0.603 68.232 68.868 -0.055 0.000 1.875 519 T HN 0.449 nan 8.240 nan 0.000 0.802 520 P HA 0.120 nan 4.420 nan 0.000 0.236 520 P C 0.988 178.268 177.300 -0.033 0.000 1.177 520 P CA -0.058 63.014 63.100 -0.046 0.000 0.773 520 P CB 0.050 31.719 31.700 -0.052 0.000 0.878 525 K N 0.575 120.957 120.400 -0.030 0.000 2.063 525 K HA -0.331 3.991 4.320 0.003 0.000 0.225 525 K C 1.639 178.230 176.600 -0.015 0.000 0.954 525 K CA 2.461 58.728 56.287 -0.032 0.000 0.988 525 K CB -0.612 31.870 32.500 -0.030 0.000 0.842 525 K HN 0.222 nan 8.250 nan 0.000 0.475 526 Q N 0.563 120.359 119.800 -0.007 0.000 1.956 526 Q HA -0.138 4.204 4.340 0.003 0.000 0.208 526 Q C 2.082 178.079 176.000 -0.004 0.000 0.998 526 Q CA 2.066 57.869 55.803 -0.001 0.000 0.855 526 Q CB -0.460 28.281 28.738 0.004 0.000 0.928 526 Q HN 0.443 nan 8.270 nan 0.000 0.418 527 K N 0.307 120.702 120.400 -0.008 0.000 2.520 527 K HA -0.109 4.213 4.320 0.003 0.000 0.197 527 K C 1.573 178.164 176.600 -0.014 0.000 1.043 527 K CA 1.099 57.379 56.287 -0.011 0.000 0.944 527 K CB -0.327 32.166 32.500 -0.012 0.000 0.770 527 K HN 0.344 nan 8.250 nan 0.000 0.480 528 G N 0.525 109.317 108.800 -0.012 0.000 2.508 528 G HA2 -0.126 3.836 3.960 0.003 0.000 0.212 528 G HA3 -0.126 3.836 3.960 0.003 0.000 0.212 528 G C 1.423 176.324 174.900 0.002 0.000 1.206 528 G CA 0.594 45.687 45.100 -0.011 0.000 0.822 528 G HN 0.188 nan 8.290 nan 0.000 0.550 529 V N 0.889 120.816 119.914 0.022 0.000 2.231 529 V HA -0.255 3.867 4.120 0.003 0.000 0.250 529 V C 3.000 179.103 176.094 0.014 0.000 1.058 529 V CA 3.262 65.595 62.300 0.055 0.000 1.022 529 V CB -1.990 29.869 31.823 0.060 0.000 0.640 529 V HN 0.544 nan 8.190 nan 0.000 0.445 530 T N -1.730 112.824 114.554 -0.000 0.000 2.674 530 T HA -0.265 4.087 4.350 0.003 0.000 0.265 530 T C 1.975 176.655 174.700 -0.033 0.000 1.039 530 T CA 1.855 63.946 62.100 -0.016 0.000 1.150 530 T CB -1.014 67.847 68.868 -0.012 0.000 0.864 530 T HN 0.507 nan 8.240 nan 0.000 0.427 531 N N 0.746 119.427 118.700 -0.032 0.000 2.430 531 N HA 0.023 4.765 4.740 0.003 0.000 0.186 531 N C 1.792 177.254 175.510 -0.080 0.000 1.032 531 N CA 0.709 53.733 53.050 -0.043 0.000 0.893 531 N CB -0.256 38.211 38.487 -0.033 0.000 0.957 531 N HN 0.478 nan 8.380 nan 0.000 0.442 532 L N -0.183 120.983 121.223 -0.096 0.000 2.145 532 L HA -0.062 4.280 4.340 0.003 0.000 0.201 532 L C 2.143 178.896 176.870 -0.195 0.000 1.075 532 L CA 0.228 54.949 54.840 -0.200 0.000 0.773 532 L CB -0.221 41.761 42.059 -0.128 0.000 0.936 532 L HN 0.092 nan 8.230 nan 0.000 0.451 533 L N 0.070 121.230 121.223 -0.106 0.000 2.187 533 L HA -0.232 4.110 4.340 0.003 0.000 0.213 533 L C 2.127 178.955 176.870 -0.071 0.000 1.100 533 L CA 1.782 56.570 54.840 -0.087 0.000 0.765 533 L CB -0.355 41.670 42.059 -0.056 0.000 0.904 533 L HN 0.158 nan 8.230 nan 0.000 0.437 534 I N -1.158 119.374 120.570 -0.063 0.000 2.277 534 I HA -0.212 3.960 4.170 0.003 0.000 0.243 534 I C 2.299 178.416 176.117 -0.001 0.000 1.094 534 I CA 0.839 62.112 61.300 -0.044 0.000 1.393 534 I CB -0.160 37.816 38.000 -0.040 0.000 1.078 534 I HN 0.147 nan 8.210 nan 0.000 0.417 535 K N 0.315 120.727 120.400 0.020 0.000 2.155 535 K HA -0.062 4.260 4.320 0.003 0.000 0.203 535 K C 1.396 178.282 176.600 0.475 0.000 1.052 535 K CA 1.558 57.959 56.287 0.191 0.000 0.948 535 K CB -0.140 32.489 32.500 0.217 0.000 0.728 535 K HN 0.425 nan 8.250 nan 0.000 0.448 536 Y N -2.778 117.510 120.300 -0.020 0.000 2.481 536 Y HA 0.257 4.808 4.550 0.002 0.000 0.247 536 Y C 1.583 177.463 175.900 -0.033 0.000 1.151 536 Y CA -0.279 57.814 58.100 -0.012 0.000 1.238 536 Y CB 1.224 39.660 38.460 -0.039 0.000 1.179 536 Y HN 0.106 nan 8.280 nan 0.000 0.524 537 G N -0.307 108.543 108.800 0.083 0.000 2.780 537 G HA2 0.080 4.042 3.960 0.003 0.000 0.198 537 G HA3 0.080 4.042 3.960 0.003 0.000 0.198 537 G C 0.899 175.782 174.900 -0.028 0.000 1.067 537 G CA 0.215 45.282 45.100 -0.056 0.000 0.765 537 G HN 0.100 nan 8.290 nan 0.000 0.581 538 I N 0.711 121.249 120.570 -0.053 0.000 4.327 538 I HA 0.193 4.365 4.170 0.003 0.000 0.331 538 I C 0.304 176.298 176.117 -0.205 0.000 1.348 538 I CA -0.127 61.056 61.300 -0.195 0.000 1.152 538 I CB 0.419 38.297 38.000 -0.204 0.000 1.151 538 I HN 0.167 nan 8.210 nan 0.000 0.410 539 E N 3.353 123.507 120.200 -0.077 0.000 2.259 539 E HA 0.308 4.660 4.350 0.003 0.000 0.281 539 E C -0.760 175.807 176.600 -0.056 0.000 1.027 539 E CA -0.219 56.142 56.400 -0.065 0.000 0.838 539 E CB 1.288 30.982 29.700 -0.009 0.000 1.066 539 E HN 0.054 nan 8.360 nan 0.000 0.401 540 R N 2.573 123.031 120.500 -0.070 0.000 2.562 540 R HA 0.378 4.720 4.340 0.003 0.000 0.298 540 R C -0.893 175.390 176.300 -0.029 0.000 0.961 540 R CA -0.798 55.273 56.100 -0.047 0.000 0.881 540 R CB 1.451 31.732 30.300 -0.031 0.000 1.159 540 R HN 0.488 nan 8.270 nan 0.000 0.450 541 K N 0.979 121.363 120.400 -0.026 0.000 2.340 541 K HA 0.645 4.967 4.320 0.003 0.000 0.244 541 K C -2.731 173.859 176.600 -0.016 0.000 0.973 541 K CA -2.278 53.998 56.287 -0.017 0.000 0.828 541 K CB 0.665 33.156 32.500 -0.014 0.000 1.226 541 K HN 0.148 nan 8.250 nan 0.000 0.437 542 P HA 0.090 nan 4.420 nan 0.000 0.267 542 P C -0.922 176.376 177.300 -0.003 0.000 1.205 542 P CA 0.277 63.376 63.100 -0.001 0.000 0.765 542 P CB 0.595 32.299 31.700 0.006 0.000 0.828 543 D N 0.419 120.818 120.400 -0.002 0.000 2.784 543 D HA 0.317 4.959 4.640 0.003 0.000 0.256 543 D C 0.643 176.946 176.300 0.005 0.000 1.129 543 D CA -0.244 53.754 54.000 -0.004 0.000 1.102 543 D CB 1.672 42.464 40.800 -0.013 0.000 1.330 543 D HN 0.228 nan 8.370 nan 0.000 0.626 544 S N -1.784 113.917 115.700 0.002 0.000 3.186 544 S HA 0.002 4.474 4.470 0.003 0.000 0.253 544 S C 1.622 176.223 174.600 0.002 0.000 1.071 544 S CA 1.134 59.340 58.200 0.009 0.000 0.796 544 S CB -0.568 62.638 63.200 0.010 0.000 0.818 544 S HN 0.523 nan 8.310 nan 0.000 0.498 545 T N 0.586 115.132 114.554 -0.014 0.000 2.978 545 T HA 0.311 4.663 4.350 0.003 0.000 0.262 545 T C 0.239 174.920 174.700 -0.032 0.000 1.063 545 T CA 0.520 62.598 62.100 -0.037 0.000 1.140 545 T CB -0.306 68.534 68.868 -0.047 0.000 0.886 545 T HN 0.191 nan 8.240 nan 0.000 0.470 546 K N 1.787 122.177 120.400 -0.016 0.000 2.183 546 K HA 0.642 4.964 4.320 0.003 0.000 0.274 546 K C 1.251 177.862 176.600 0.018 0.000 1.009 546 K CA -0.237 56.047 56.287 -0.004 0.000 0.888 546 K CB 0.986 33.474 32.500 -0.020 0.000 1.078 546 K HN 0.136 nan 8.250 nan 0.000 0.459 547 G N 1.568 110.401 108.800 0.056 0.000 2.800 547 G HA2 -0.125 3.837 3.960 0.003 0.000 0.190 547 G HA3 -0.125 3.837 3.960 0.003 0.000 0.190 547 G C -0.359 174.552 174.900 0.019 0.000 1.468 547 G CA 0.614 45.746 45.100 0.054 0.000 0.840 547 G HN 0.517 nan 8.290 nan 0.000 0.588 548 T N 0.587 115.143 114.554 0.003 0.000 2.861 548 T HA 0.599 4.951 4.350 0.003 0.000 0.287 548 T C -0.386 174.291 174.700 -0.039 0.000 1.003 548 T CA -0.226 61.866 62.100 -0.014 0.000 0.977 548 T CB 1.446 70.310 68.868 -0.008 0.000 0.996 548 T HN 0.654 nan 8.240 nan 0.000 0.448 549 L N -0.510 120.679 121.223 -0.057 0.000 2.963 549 L HA 0.896 5.238 4.340 0.003 0.000 0.273 549 L C -0.958 175.844 176.870 -0.114 0.000 1.078 549 L CA -1.105 53.670 54.840 -0.108 0.000 0.970 549 L CB 1.513 43.486 42.059 -0.143 0.000 1.564 549 L HN 0.545 nan 8.230 nan 0.000 0.381 550 S N -0.770 114.813 115.700 -0.194 0.000 2.664 550 S HA 0.459 4.931 4.470 0.003 0.000 0.304 550 S C 0.554 175.070 174.600 -0.140 0.000 1.099 550 S CA -0.674 57.455 58.200 -0.118 0.000 1.003 550 S CB 1.442 64.632 63.200 -0.017 0.000 1.092 550 S HN 0.796 nan 8.310 nan 0.000 0.525 551 N N 1.012 119.690 118.700 -0.037 0.000 2.104 551 N HA -0.165 4.577 4.740 0.003 0.000 0.190 551 N C 1.603 177.115 175.510 0.002 0.000 1.024 551 N CA 1.689 54.721 53.050 -0.029 0.000 0.853 551 N CB -0.415 38.057 38.487 -0.026 0.000 1.008 551 N HN 0.863 nan 8.380 nan 0.000 0.424 552 W N 2.854 124.128 121.300 -0.042 0.000 2.388 552 W HA -0.043 4.619 4.660 0.003 0.000 0.294 552 W C 1.984 178.495 176.519 -0.013 0.000 1.212 552 W CA 0.835 58.163 57.345 -0.028 0.000 1.271 552 W CB -0.483 28.965 29.460 -0.020 0.000 1.126 552 W HN -0.018 nan 8.180 nan 0.000 0.535 553 Q N 1.382 120.552 119.800 -1.051 0.000 1.985 553 Q HA -0.269 4.073 4.340 0.003 0.000 0.207 553 Q C 2.128 177.864 176.000 -0.439 0.000 0.996 553 Q CA 2.615 57.794 55.803 -1.039 0.000 0.851 553 Q CB -0.806 27.435 28.738 -0.828 0.000 0.921 553 Q HN 0.453 nan 8.270 nan 0.000 0.418 554 K N 1.060 121.301 120.400 -0.264 0.000 2.001 554 K HA -0.275 4.047 4.320 0.003 0.000 0.223 554 K C 2.202 178.755 176.600 -0.079 0.000 1.055 554 K CA 2.096 58.305 56.287 -0.129 0.000 0.965 554 K CB -0.483 31.967 32.500 -0.083 0.000 0.730 554 K HN 0.292 nan 8.250 nan 0.000 0.449 555 Q N 0.217 119.990 119.800 -0.045 0.000 2.165 555 Q HA -0.299 4.043 4.340 0.003 0.000 0.215 555 Q C 2.212 178.226 176.000 0.022 0.000 1.010 555 Q CA 2.400 58.211 55.803 0.013 0.000 0.896 555 Q CB -0.425 28.348 28.738 0.059 0.000 0.956 555 Q HN 0.367 nan 8.270 nan 0.000 0.413 556 M N 0.382 119.979 119.600 -0.005 0.000 2.132 556 M HA -0.101 4.381 4.480 0.003 0.000 0.263 556 M C 1.797 178.095 176.300 -0.003 0.000 1.065 556 M CA 1.352 56.662 55.300 0.017 0.000 1.122 556 M CB -0.272 32.329 32.600 0.001 0.000 1.365 556 M HN 0.201 nan 8.290 nan 0.000 0.411 557 L N 0.554 121.745 121.223 -0.054 0.000 2.349 557 L HA -0.198 4.144 4.340 0.003 0.000 0.220 557 L C 1.405 178.301 176.870 0.045 0.000 1.130 557 L CA 1.767 56.599 54.840 -0.014 0.000 0.791 557 L CB -1.064 40.968 42.059 -0.045 0.000 0.918 557 L HN 0.375 nan 8.230 nan 0.000 0.444 558 D N -1.214 119.212 120.400 0.043 0.000 2.214 558 D HA -0.021 4.621 4.640 0.003 0.000 0.217 558 D C 2.189 178.551 176.300 0.103 0.000 0.973 558 D CA 0.651 54.692 54.000 0.070 0.000 0.880 558 D CB -0.058 40.772 40.800 0.049 0.000 1.031 558 D HN 0.175 nan 8.370 nan 0.000 0.468 559 R N 0.368 120.923 120.500 0.092 0.000 2.211 559 R HA -0.097 4.245 4.340 0.003 0.000 0.240 559 R C 2.243 178.644 176.300 0.169 0.000 1.144 559 R CA 0.490 56.653 56.100 0.104 0.000 0.992 559 R CB -0.251 30.100 30.300 0.086 0.000 0.869 559 R HN 0.241 nan 8.270 nan 0.000 0.462 560 L N 0.214 121.559 121.223 0.203 0.000 2.095 560 L HA -0.133 4.209 4.340 0.003 0.000 0.204 560 L C 2.025 179.166 176.870 0.451 0.000 1.080 560 L CA 0.980 56.041 54.840 0.369 0.000 0.759 560 L CB -0.320 41.869 42.059 0.217 0.000 0.914 560 L HN 0.145 nan 8.230 nan 0.000 0.439 561 N N -0.125 118.749 118.700 0.290 0.000 2.106 561 N HA -0.167 4.575 4.740 0.003 0.000 0.188 561 N C 1.813 177.474 175.510 0.252 0.000 1.029 561 N CA 1.230 54.438 53.050 0.264 0.000 0.848 561 N CB -0.093 38.504 38.487 0.184 0.000 1.007 561 N HN 0.245 nan 8.380 nan 0.000 0.423 562 E N 1.368 121.695 120.200 0.211 0.000 2.017 562 E HA -0.008 4.344 4.350 0.003 0.000 0.193 562 E C 1.870 178.598 176.600 0.213 0.000 0.997 562 E CA 1.189 57.721 56.400 0.220 0.000 0.804 562 E CB -0.614 29.193 29.700 0.177 0.000 0.757 562 E HN 0.336 nan 8.360 nan 0.000 0.448 563 A N 0.564 123.454 122.820 0.118 0.000 2.204 563 A HA -0.190 4.132 4.320 0.003 0.000 0.220 563 A C 2.253 179.870 177.584 0.055 0.000 1.165 563 A CA 1.811 53.860 52.037 0.019 0.000 0.671 563 A CB -0.832 18.237 19.000 0.116 0.000 0.792 563 A HN 0.253 nan 8.150 nan 0.000 0.473 564 V N -3.739 116.254 119.914 0.131 0.000 3.263 564 V HA 0.032 4.154 4.120 0.003 0.000 0.248 564 V C 1.808 177.970 176.094 0.113 0.000 1.145 564 V CA 1.177 63.497 62.300 0.033 0.000 1.107 564 V CB -0.407 31.526 31.823 0.183 0.000 0.797 564 V HN 0.453 nan 8.190 nan 0.000 0.467 565 K N -0.125 120.422 120.400 0.245 0.000 2.032 565 K HA -0.164 4.158 4.320 0.003 0.000 0.209 565 K C 1.921 178.613 176.600 0.154 0.000 1.048 565 K CA 2.118 58.535 56.287 0.217 0.000 0.927 565 K CB -0.726 31.896 32.500 0.202 0.000 0.712 565 K HN 0.501 nan 8.250 nan 0.000 0.441 566 Y N 1.701 122.010 120.300 0.014 0.000 2.821 566 Y HA -0.192 4.360 4.550 0.003 0.000 0.292 566 Y C 1.803 177.682 175.900 -0.035 0.000 1.160 566 Y CA 0.974 59.071 58.100 -0.005 0.000 1.468 566 Y CB -0.641 37.819 38.460 0.000 0.000 0.962 566 Y HN 0.128 nan 8.280 nan 0.000 0.579 567 T N -2.886 111.700 114.554 0.054 0.000 2.955 567 T HA 0.335 4.687 4.350 0.003 0.000 0.251 567 T C 1.380 176.069 174.700 -0.018 0.000 1.002 567 T CA 0.674 62.756 62.100 -0.029 0.000 0.970 567 T CB 0.568 69.332 68.868 -0.173 0.000 1.091 567 T HN 0.342 nan 8.240 nan 0.000 0.495 568 G N 1.077 109.885 108.800 0.014 0.000 2.157 568 G HA2 -0.147 3.815 3.960 0.003 0.000 0.114 568 G HA3 -0.147 3.815 3.960 0.003 0.000 0.114 568 G C -0.469 174.472 174.900 0.068 0.000 1.041 568 G CA -0.754 44.355 45.100 0.015 0.000 0.714 568 G HN 0.416 nan 8.290 nan 0.000 0.492 569 Y N 2.323 122.617 120.300 -0.010 0.000 2.341 569 Y HA 0.515 5.067 4.550 0.003 0.000 0.340 569 Y C 1.616 177.526 175.900 0.017 0.000 0.997 569 Y CA 0.432 58.550 58.100 0.030 0.000 1.149 569 Y CB 1.521 40.047 38.460 0.110 0.000 1.171 569 Y HN 0.269 nan 8.280 nan 0.000 0.494 570 T N 0.091 114.278 114.554 -0.613 0.000 3.021 570 T HA 0.107 4.459 4.350 0.003 0.000 0.245 570 T C 1.578 175.941 174.700 -0.562 0.000 1.028 570 T CA 0.533 62.369 62.100 -0.440 0.000 1.139 570 T CB -0.670 68.036 68.868 -0.270 0.000 0.884 570 T HN 0.766 nan 8.240 nan 0.000 0.457 571 G N 2.066 110.313 108.800 -0.922 0.000 2.720 571 G HA2 0.377 4.339 3.960 0.003 0.000 0.262 571 G HA3 0.377 4.339 3.960 0.003 0.000 0.262 571 G C 1.009 175.795 174.900 -0.190 0.000 0.705 571 G CA 0.174 44.958 45.100 -0.527 0.000 2.018 571 G HN 1.040 nan 8.290 nan 0.000 0.570 572 G N 0.776 109.506 108.800 -0.118 0.000 2.578 572 G HA2 -0.282 3.680 3.960 0.003 0.000 0.275 572 G HA3 -0.282 3.680 3.960 0.003 0.000 0.275 572 G C 0.041 175.020 174.900 0.132 0.000 1.271 572 G CA 0.052 45.155 45.100 0.005 0.000 0.941 572 G HN 0.539 nan 8.290 nan 0.000 0.564 573 D N -1.166 119.300 120.400 0.110 0.000 2.398 573 D HA 0.445 5.087 4.640 0.003 0.000 0.247 573 D C 0.811 177.185 176.300 0.123 0.000 1.227 573 D CA 0.364 54.444 54.000 0.134 0.000 0.980 573 D CB 1.571 42.410 40.800 0.065 0.000 1.106 573 D HN 0.697 nan 8.370 nan 0.000 0.493 574 V N 0.609 120.553 119.914 0.049 0.000 3.070 574 V HA 0.187 4.309 4.120 0.003 0.000 0.355 574 V C -1.183 174.897 176.094 -0.023 0.000 1.400 574 V CA 0.013 62.220 62.300 -0.155 0.000 1.170 574 V CB 0.399 31.920 31.823 -0.503 0.000 1.169 574 V HN 0.292 nan 8.190 nan 0.000 0.554 575 V N 1.511 121.464 119.914 0.065 0.000 2.848 575 V HA 0.308 4.430 4.120 0.003 0.000 0.262 575 V C -0.139 175.981 176.094 0.044 0.000 1.061 575 V CA -0.415 61.971 62.300 0.143 0.000 0.930 575 V CB 1.386 33.351 31.823 0.237 0.000 1.058 575 V HN 0.512 nan 8.190 nan 0.000 0.491 576 N N 1.240 119.889 118.700 -0.086 0.000 2.407 576 N HA 0.158 4.900 4.740 0.003 0.000 0.182 576 N C 0.505 175.915 175.510 -0.166 0.000 1.079 576 N CA 0.194 53.128 53.050 -0.193 0.000 0.882 576 N CB 0.290 38.580 38.487 -0.328 0.000 1.106 576 N HN 0.861 nan 8.380 nan 0.000 0.461 577 H N -1.308 117.772 119.070 0.018 0.000 2.651 577 H HA 0.655 5.213 4.556 0.003 0.000 0.353 577 H C 0.374 175.688 175.328 -0.025 0.000 1.178 577 H CA -1.538 54.510 56.048 -0.001 0.000 1.224 577 H CB 0.850 30.619 29.762 0.013 0.000 1.702 577 H HN 0.003 nan 8.280 nan 0.000 0.550 578 G N 0.708 109.573 108.800 0.108 0.000 2.720 578 G HA2 0.098 4.060 3.960 0.003 0.000 0.237 578 G HA3 0.098 4.060 3.960 0.003 0.000 0.237 578 G C 0.285 175.149 174.900 -0.059 0.000 1.239 578 G CA -0.086 45.005 45.100 -0.016 0.000 0.847 578 G HN 0.770 nan 8.290 nan 0.000 0.593 579 T N -0.957 113.514 114.554 -0.138 0.000 2.932 579 T HA 0.085 4.437 4.350 0.003 0.000 0.312 579 T C 1.251 175.803 174.700 -0.246 0.000 1.071 579 T CA 0.375 62.349 62.100 -0.210 0.000 1.128 579 T CB 1.320 70.007 68.868 -0.302 0.000 0.984 579 T HN 0.635 nan 8.240 nan 0.000 0.549 580 E N 1.386 121.426 120.200 -0.267 0.000 2.114 580 E HA -0.262 4.090 4.350 0.003 0.000 0.199 580 E C 2.047 178.460 176.600 -0.312 0.000 1.008 580 E CA 1.676 57.932 56.400 -0.239 0.000 0.810 580 E CB -0.449 29.140 29.700 -0.186 0.000 0.739 580 E HN 0.681 nan 8.360 nan 0.000 0.456 581 Q N 0.130 119.629 119.800 -0.502 0.000 2.376 581 Q HA -0.160 4.182 4.340 0.003 0.000 0.211 581 Q C 0.751 176.488 176.000 -0.439 0.000 0.986 581 Q CA 1.364 56.812 55.803 -0.592 0.000 0.886 581 Q CB -0.084 28.130 28.738 -0.874 0.000 0.927 581 Q HN 0.512 nan 8.270 nan 0.000 0.457 582 D N 0.064 120.291 120.400 -0.288 0.000 2.398 582 D HA -0.005 4.637 4.640 0.003 0.000 0.210 582 D C -0.072 176.165 176.300 -0.105 0.000 1.094 582 D CA -0.053 53.858 54.000 -0.147 0.000 0.839 582 D CB 0.179 40.934 40.800 -0.075 0.000 0.963 582 D HN 0.090 nan 8.370 nan 0.000 0.506 583 N N 1.599 120.225 118.700 -0.123 0.000 2.469 583 N HA 0.021 4.763 4.740 0.003 0.000 0.239 583 N C 0.327 175.810 175.510 -0.044 0.000 1.053 583 N CA 0.143 53.163 53.050 -0.050 0.000 0.937 583 N CB 0.505 38.966 38.487 -0.043 0.000 1.163 583 N HN -0.049 nan 8.380 nan 0.000 0.509 584 E N 1.762 121.950 120.200 -0.020 0.000 2.498 584 E HA 0.097 4.449 4.350 0.003 0.000 0.203 584 E C 0.222 176.817 176.600 -0.008 0.000 1.013 584 E CA 0.156 56.537 56.400 -0.032 0.000 0.927 584 E CB 0.686 30.358 29.700 -0.046 0.000 1.012 584 E HN 0.649 nan 8.360 nan 0.000 0.482 585 E N -0.313 119.918 120.200 0.052 0.000 2.465 585 E HA 0.123 4.475 4.350 0.003 0.000 0.209 585 E C -0.413 175.994 176.600 -0.322 0.000 0.951 585 E CA 0.153 56.529 56.400 -0.040 0.000 0.997 585 E CB 0.651 30.447 29.700 0.161 0.000 1.025 585 E HN 0.088 nan 8.360 nan 0.000 0.500 586 F N 0.637 120.570 119.950 -0.028 0.000 2.566 586 F HA 0.297 4.826 4.527 0.003 0.000 0.352 586 F C -2.605 173.184 175.800 -0.019 0.000 1.534 586 F CA -2.085 55.896 58.000 -0.032 0.000 1.097 586 F CB 0.994 39.955 39.000 -0.066 0.000 1.488 586 F HN -0.190 nan 8.300 nan 0.000 0.562 587 P HA 0.160 nan 4.420 nan 0.000 0.269 587 P C -0.610 176.741 177.300 0.085 0.000 1.209 587 P CA 0.143 63.305 63.100 0.104 0.000 0.776 587 P CB 0.853 32.628 31.700 0.124 0.000 0.876 588 E N 0.721 120.983 120.200 0.104 0.000 2.343 588 E HA 0.143 4.495 4.350 0.003 0.000 0.260 588 E C -0.843 175.790 176.600 0.056 0.000 0.908 588 E CA -0.779 55.656 56.400 0.059 0.000 0.814 588 E CB 0.947 30.700 29.700 0.087 0.000 1.302 588 E HN 0.229 nan 8.360 nan 0.000 0.408 589 K N 3.967 124.255 120.400 -0.187 0.000 2.310 589 K HA 0.132 4.454 4.320 0.003 0.000 0.290 589 K C -0.716 175.833 176.600 -0.086 0.000 1.077 589 K CA -0.168 55.802 56.287 -0.529 0.000 0.922 589 K CB 0.587 32.361 32.500 -1.211 0.000 1.057 589 K HN 0.309 nan 8.250 nan 0.000 0.479 590 D N 3.410 123.966 120.400 0.260 0.000 2.253 590 D HA 0.094 4.736 4.640 0.003 0.000 0.249 590 D C 0.419 176.854 176.300 0.226 0.000 1.049 590 D CA -0.417 53.701 54.000 0.196 0.000 0.929 590 D CB 1.544 42.456 40.800 0.186 0.000 1.176 590 D HN 0.562 nan 8.370 nan 0.000 0.437 591 N N 0.701 119.472 118.700 0.119 0.000 2.073 591 N HA -0.079 4.663 4.740 0.003 0.000 0.190 591 N C -0.123 175.421 175.510 0.056 0.000 1.075 591 N CA 0.926 54.038 53.050 0.103 0.000 0.866 591 N CB -0.137 38.382 38.487 0.054 0.000 1.051 591 N HN 0.454 nan 8.380 nan 0.000 0.437 592 E N 0.066 120.275 120.200 0.016 0.000 2.366 592 E HA 0.239 4.591 4.350 0.003 0.000 0.266 592 E C -0.455 176.109 176.600 -0.061 0.000 1.051 592 E CA 0.033 56.417 56.400 -0.027 0.000 0.884 592 E CB 0.914 30.611 29.700 -0.006 0.000 1.006 592 E HN 0.185 nan 8.360 nan 0.000 0.417 593 I N 2.195 122.690 120.570 -0.125 0.000 2.647 593 I HA 0.267 4.439 4.170 0.003 0.000 0.295 593 I C -0.991 175.099 176.117 -0.044 0.000 1.078 593 I CA -0.778 60.424 61.300 -0.164 0.000 1.048 593 I CB 1.390 39.113 38.000 -0.461 0.000 1.239 593 I HN 0.480 nan 8.210 nan 0.000 0.421 594 F N 6.956 126.844 119.950 -0.104 0.000 2.404 594 F HA 0.610 5.139 4.527 0.003 0.000 0.354 594 F C -0.268 175.487 175.800 -0.075 0.000 1.122 594 F CA -0.635 57.318 58.000 -0.079 0.000 1.080 594 F CB 0.677 39.664 39.000 -0.022 0.000 1.131 594 F HN 0.197 nan 8.300 nan 0.000 0.471 595 I N 7.416 127.639 120.570 -0.578 0.000 2.406 595 I HA 0.410 4.582 4.170 0.003 0.000 0.290 595 I C -0.786 175.070 176.117 -0.434 0.000 0.999 595 I CA -0.730 60.316 61.300 -0.423 0.000 1.124 595 I CB 1.835 39.605 38.000 -0.383 0.000 1.289 595 I HN 0.401 nan 8.210 nan 0.000 0.441 596 I N 6.143 126.579 120.570 -0.223 0.000 2.330 596 I HA 0.197 4.369 4.170 0.003 0.000 0.286 596 I C -0.188 175.893 176.117 -0.059 0.000 1.025 596 I CA -0.580 60.720 61.300 -0.001 0.000 1.197 596 I CB 1.002 39.118 38.000 0.194 0.000 1.358 596 I HN 0.685 nan 8.210 nan 0.000 0.467 597 N N 8.560 127.187 118.700 -0.122 0.000 2.424 597 N HA 0.248 4.990 4.740 0.003 0.000 0.257 597 N C -1.922 173.362 175.510 -0.375 0.000 1.250 597 N CA -2.075 50.696 53.050 -0.465 0.000 0.946 597 N CB 0.119 38.373 38.487 -0.389 0.000 1.175 597 N HN 0.245 nan 8.380 nan 0.000 0.477 598 P HA -0.116 nan 4.420 nan 0.000 0.226 598 P C 0.124 177.353 177.300 -0.118 0.000 1.146 598 P CA 1.109 64.087 63.100 -0.204 0.000 0.773 598 P CB 0.286 31.922 31.700 -0.107 0.000 0.772 599 E N -0.738 119.375 120.200 -0.145 0.000 2.489 599 E HA 0.117 4.469 4.350 0.003 0.000 0.193 599 E C 1.524 178.075 176.600 -0.082 0.000 1.057 599 E CA 0.529 56.880 56.400 -0.082 0.000 0.866 599 E CB -0.549 29.111 29.700 -0.066 0.000 0.916 599 E HN 0.299 nan 8.360 nan 0.000 0.500 600 G N 1.902 110.648 108.800 -0.090 0.000 2.136 600 G HA2 -0.283 3.679 3.960 0.003 0.000 0.242 600 G HA3 -0.283 3.679 3.960 0.003 0.000 0.242 600 G C -0.001 174.782 174.900 -0.194 0.000 0.989 600 G CA 0.194 45.232 45.100 -0.103 0.000 0.682 600 G HN 0.287 nan 8.290 nan 0.000 0.522 601 E N -0.605 119.519 120.200 -0.125 0.000 2.266 601 E HA 0.521 4.873 4.350 0.003 0.000 0.277 601 E C -0.336 176.293 176.600 0.048 0.000 1.018 601 E CA -0.671 55.665 56.400 -0.107 0.000 0.840 601 E CB 0.874 30.555 29.700 -0.032 0.000 1.082 601 E HN 0.268 nan 8.360 nan 0.000 0.395 602 F N 3.566 123.471 119.950 -0.075 0.000 2.371 602 F HA 0.372 4.901 4.527 0.003 0.000 0.363 602 F C 0.268 175.968 175.800 -0.168 0.000 1.122 602 F CA -0.729 57.156 58.000 -0.191 0.000 1.129 602 F CB 0.637 39.632 39.000 -0.008 0.000 1.173 602 F HN 0.144 nan 8.300 nan 0.000 0.489 603 I N 4.761 125.268 120.570 -0.105 0.000 2.646 603 I HA 0.490 4.662 4.170 0.003 0.000 0.299 603 I C -1.035 174.960 176.117 -0.204 0.000 1.036 603 I CA -1.051 60.201 61.300 -0.079 0.000 1.074 603 I CB 2.652 40.649 38.000 -0.005 0.000 1.258 603 I HN 0.460 nan 8.210 nan 0.000 0.430 604 L N 4.053 125.223 121.223 -0.088 0.000 2.439 604 L HA 0.521 4.863 4.340 0.003 0.000 0.270 604 L C -0.418 176.402 176.870 -0.085 0.000 0.972 604 L CA -0.018 54.784 54.840 -0.064 0.000 0.836 604 L CB 1.929 44.026 42.059 0.063 0.000 1.255 604 L HN 0.585 nan 8.230 nan 0.000 0.404 605 T N 3.118 117.580 114.554 -0.152 0.000 2.828 605 T HA 0.270 4.622 4.350 0.003 0.000 0.290 605 T C 0.800 175.459 174.700 -0.067 0.000 1.019 605 T CA -0.369 61.650 62.100 -0.135 0.000 1.031 605 T CB 1.272 70.008 68.868 -0.220 0.000 1.001 605 T HN 0.649 nan 8.240 nan 0.000 0.531 606 K N 0.769 121.142 120.400 -0.045 0.000 2.425 606 K HA 0.146 4.468 4.320 0.003 0.000 0.201 606 K C 0.063 176.660 176.600 -0.004 0.000 1.128 606 K CA -0.076 56.201 56.287 -0.017 0.000 1.000 606 K CB 0.369 32.865 32.500 -0.005 0.000 0.961 606 K HN 0.633 nan 8.250 nan 0.000 0.555 607 N N -1.408 117.286 118.700 -0.010 0.000 2.504 607 N HA -0.055 4.687 4.740 0.003 0.000 0.268 607 N C -0.119 175.424 175.510 0.055 0.000 1.184 607 N CA -0.806 52.267 53.050 0.038 0.000 0.875 607 N CB 0.036 38.543 38.487 0.034 0.000 1.630 607 N HN -0.020 nan 8.380 nan 0.000 0.486 608 W N 1.625 122.872 121.300 -0.088 0.000 2.274 608 W HA -0.322 4.340 4.660 0.003 0.000 0.314 608 W C 0.608 177.034 176.519 -0.155 0.000 1.254 608 W CA 2.632 59.917 57.345 -0.101 0.000 1.265 608 W CB 0.219 29.632 29.460 -0.080 0.000 1.141 608 W HN 0.746 nan 8.180 nan 0.000 0.505 609 E N -0.313 119.907 120.200 0.033 0.000 2.047 609 E HA -0.262 4.090 4.350 0.003 0.000 0.191 609 E C 2.163 178.649 176.600 -0.190 0.000 0.987 609 E CA 1.952 58.287 56.400 -0.108 0.000 0.799 609 E CB -0.970 28.708 29.700 -0.037 0.000 0.752 609 E HN 0.290 nan 8.360 nan 0.000 0.449 610 M N 0.111 119.637 119.600 -0.123 0.000 2.159 610 M HA -0.190 4.292 4.480 0.003 0.000 0.263 610 M C 1.897 178.108 176.300 -0.149 0.000 1.063 610 M CA 1.444 56.677 55.300 -0.110 0.000 1.110 610 M CB -0.103 32.462 32.600 -0.058 0.000 1.374 610 M HN 0.052 nan 8.290 nan 0.000 0.411 611 T N 0.338 114.745 114.554 -0.245 0.000 2.652 611 T HA -0.116 4.236 4.350 0.003 0.000 0.267 611 T C 1.607 176.116 174.700 -0.319 0.000 1.039 611 T CA 1.758 63.676 62.100 -0.304 0.000 1.153 611 T CB -0.958 67.624 68.868 -0.476 0.000 0.863 611 T HN 0.715 nan 8.240 nan 0.000 0.428 612 G N 1.397 109.828 108.800 -0.614 0.000 2.529 612 G HA2 -0.344 3.618 3.960 0.003 0.000 0.219 612 G HA3 -0.344 3.618 3.960 0.003 0.000 0.219 612 G C 1.622 176.266 174.900 -0.427 0.000 1.177 612 G CA 1.489 46.100 45.100 -0.816 0.000 0.773 612 G HN 0.367 nan 8.290 nan 0.000 0.573 613 R N 0.104 120.426 120.500 -0.296 0.000 2.103 613 R HA -0.090 4.252 4.340 0.003 0.000 0.242 613 R C 2.218 178.450 176.300 -0.114 0.000 1.142 613 R CA 1.738 57.727 56.100 -0.185 0.000 0.960 613 R CB -0.998 29.223 30.300 -0.133 0.000 0.858 613 R HN 0.422 nan 8.270 nan 0.000 0.439 614 F N -0.152 119.673 119.950 -0.209 0.000 2.186 614 F HA -0.041 4.487 4.527 0.003 0.000 0.299 614 F C 1.831 177.518 175.800 -0.187 0.000 1.090 614 F CA 1.333 59.233 58.000 -0.167 0.000 1.307 614 F CB -0.017 38.898 39.000 -0.142 0.000 1.019 614 F HN -0.002 nan 8.300 nan 0.000 0.489 615 I N 0.784 121.432 120.570 0.131 0.000 2.315 615 I HA -0.271 3.901 4.170 0.003 0.000 0.248 615 I C 2.461 178.494 176.117 -0.141 0.000 1.117 615 I CA 1.766 63.082 61.300 0.027 0.000 1.404 615 I CB -0.658 37.361 38.000 0.031 0.000 1.071 615 I HN 0.359 nan 8.210 nan 0.000 0.419 616 E N 1.721 121.827 120.200 -0.157 0.000 2.028 616 E HA -0.277 4.075 4.350 0.003 0.000 0.190 616 E C 2.194 178.698 176.600 -0.160 0.000 0.984 616 E CA 0.972 57.286 56.400 -0.145 0.000 0.800 616 E CB -0.402 29.215 29.700 -0.137 0.000 0.758 616 E HN 0.323 nan 8.360 nan 0.000 0.448 617 K N 0.523 120.802 120.400 -0.202 0.000 2.044 617 K HA -0.158 4.164 4.320 0.003 0.000 0.210 617 K C 1.942 178.389 176.600 -0.256 0.000 1.049 617 K CA 1.887 58.044 56.287 -0.216 0.000 0.927 617 K CB -0.019 32.329 32.500 -0.254 0.000 0.713 617 K HN 0.157 nan 8.250 nan 0.000 0.443 618 N N -0.381 118.067 118.700 -0.422 0.000 2.409 618 N HA 0.056 4.798 4.740 0.003 0.000 0.174 618 N C 1.667 176.885 175.510 -0.486 0.000 1.037 618 N CA 0.768 53.539 53.050 -0.465 0.000 0.898 618 N CB 0.462 38.482 38.487 -0.778 0.000 1.010 618 N HN 0.238 nan 8.380 nan 0.000 0.445 619 I N -0.588 119.731 120.570 -0.418 0.000 4.049 619 I HA -0.042 4.130 4.170 0.003 0.000 0.237 619 I C 1.750 177.851 176.117 -0.027 0.000 1.076 619 I CA 0.404 61.510 61.300 -0.324 0.000 1.610 619 I CB -0.491 37.321 38.000 -0.314 0.000 1.544 619 I HN -0.154 nan 8.210 nan 0.000 0.458 620 T N 0.653 115.172 114.554 -0.059 0.000 3.320 620 T HA 0.038 4.390 4.350 0.003 0.000 0.258 620 T C 1.044 175.750 174.700 0.011 0.000 1.176 620 T CA 1.083 63.184 62.100 0.003 0.000 1.037 620 T CB -0.615 68.217 68.868 -0.060 0.000 0.958 620 T HN 0.552 nan 8.240 nan 0.000 0.545 621 G N -0.033 108.764 108.800 -0.005 0.000 3.528 621 G HA2 0.295 4.257 3.960 0.003 0.000 0.266 621 G HA3 0.295 4.257 3.960 0.003 0.000 0.266 621 G C 0.571 175.491 174.900 0.033 0.000 1.004 621 G CA -0.324 44.773 45.100 -0.005 0.000 0.853 621 G HN 0.282 nan 8.290 nan 0.000 0.501 622 K N 1.095 121.559 120.400 0.108 0.000 2.788 622 K HA 0.237 4.559 4.320 0.003 0.000 0.190 622 K C 0.171 176.889 176.600 0.195 0.000 1.143 622 K CA -0.119 56.272 56.287 0.174 0.000 1.099 622 K CB 0.279 32.923 32.500 0.241 0.000 0.767 622 K HN 0.007 nan 8.250 nan 0.000 0.466 623 D N -1.158 119.308 120.400 0.110 0.000 2.981 623 D HA -0.216 4.426 4.640 0.003 0.000 0.203 623 D C -0.502 175.753 176.300 -0.075 0.000 1.049 623 D CA 0.983 54.973 54.000 -0.018 0.000 1.003 623 D CB -1.278 39.450 40.800 -0.119 0.000 1.085 623 D HN 0.237 nan 8.370 nan 0.000 0.432 624 Y N 0.497 120.825 120.300 0.046 0.000 2.376 624 Y HA 0.557 5.109 4.550 0.004 0.000 0.325 624 Y C 0.968 176.914 175.900 0.077 0.000 1.199 624 Y CA -0.830 57.311 58.100 0.068 0.000 1.206 624 Y CB 0.919 39.450 38.460 0.118 0.000 1.229 624 Y HN -0.034 nan 8.280 nan 0.000 0.480 625 L N 3.252 124.606 121.223 0.219 0.000 2.395 625 L HA 0.453 4.795 4.340 0.003 0.000 0.269 625 L C -1.349 175.719 176.870 0.330 0.000 1.133 625 L CA -0.383 54.562 54.840 0.175 0.000 0.812 625 L CB 0.777 42.842 42.059 0.010 0.000 1.125 625 L HN 0.826 nan 8.230 nan 0.000 0.452 626 Y N 4.088 124.506 120.300 0.197 0.000 2.638 626 Y HA 0.395 4.947 4.550 0.003 0.000 0.334 626 Y C -1.848 174.231 175.900 0.299 0.000 1.182 626 Y CA -1.147 57.104 58.100 0.252 0.000 1.102 626 Y CB 1.289 39.845 38.460 0.159 0.000 1.343 626 Y HN 0.578 nan 8.280 nan 0.000 0.463 627 Y N 3.766 124.267 120.300 0.335 0.000 2.479 627 Y HA 0.677 5.229 4.550 0.004 0.000 0.338 627 Y C -1.764 174.175 175.900 0.065 0.000 1.055 627 Y CA -1.667 56.522 58.100 0.148 0.000 1.023 627 Y CB 0.910 39.324 38.460 -0.077 0.000 1.287 627 Y HN 0.546 nan 8.280 nan 0.000 0.447 628 F N 0.840 120.796 119.950 0.010 0.000 2.397 628 F HA 0.528 5.057 4.527 0.004 0.000 0.331 628 F C 0.220 175.676 175.800 -0.572 0.000 1.090 628 F CA -1.587 56.185 58.000 -0.380 0.000 1.065 628 F CB 0.799 39.392 39.000 -0.678 0.000 1.184 628 F HN 0.807 nan 8.300 nan 0.000 0.499 629 N N 2.027 120.336 118.700 -0.651 0.000 1.990 629 N HA -0.151 4.591 4.740 0.003 0.000 0.291 629 N C 0.747 175.962 175.510 -0.492 0.000 1.249 629 N CA 0.156 52.726 53.050 -0.800 0.000 0.808 629 N CB 0.573 38.176 38.487 -1.473 0.000 1.040 629 N HN 0.665 nan 8.380 nan 0.000 0.484 630 R N 1.680 122.000 120.500 -0.300 0.000 2.313 630 R HA 0.012 4.354 4.340 0.003 0.000 0.199 630 R C 0.665 176.932 176.300 -0.054 0.000 0.958 630 R CA 0.235 56.252 56.100 -0.139 0.000 1.047 630 R CB 0.126 30.367 30.300 -0.098 0.000 0.955 630 R HN 0.465 nan 8.270 nan 0.000 0.481 631 S N -0.313 115.321 115.700 -0.109 0.000 2.517 631 S HA 0.160 4.632 4.470 0.003 0.000 0.214 631 S C 0.286 174.983 174.600 0.161 0.000 0.991 631 S CA -0.348 57.860 58.200 0.012 0.000 0.906 631 S CB 0.189 63.383 63.200 -0.009 0.000 0.789 631 S HN 0.252 nan 8.310 nan 0.000 0.513 632 Y N 2.628 122.981 120.300 0.088 0.000 2.709 632 Y HA -0.071 4.481 4.550 0.003 0.000 0.348 632 Y C 0.975 176.875 175.900 -0.001 0.000 1.267 632 Y CA -0.352 57.770 58.100 0.035 0.000 1.486 632 Y CB 0.186 38.691 38.460 0.076 0.000 1.356 632 Y HN 0.231 nan 8.280 nan 0.000 0.639 633 N N 1.132 119.813 118.700 -0.031 0.000 2.710 633 N HA -0.224 4.518 4.740 0.003 0.000 0.249 633 N C -1.188 174.417 175.510 0.157 0.000 1.059 633 N CA 1.266 54.275 53.050 -0.067 0.000 0.720 633 N CB -1.046 37.505 38.487 0.107 0.000 0.983 633 N HN 0.558 nan 8.380 nan 0.000 0.544 634 K N -0.544 119.948 120.400 0.155 0.000 2.587 634 K HA 0.417 4.739 4.320 0.003 0.000 0.276 634 K C -0.433 176.323 176.600 0.260 0.000 0.956 634 K CA -0.689 55.744 56.287 0.242 0.000 0.857 634 K CB 1.553 34.138 32.500 0.141 0.000 1.431 634 K HN -0.055 nan 8.250 nan 0.000 0.420 635 I N 2.809 123.507 120.570 0.213 0.000 2.576 635 I HA 0.033 4.205 4.170 0.003 0.000 0.288 635 I C 0.504 176.652 176.117 0.051 0.000 1.126 635 I CA 0.195 61.575 61.300 0.134 0.000 1.362 635 I CB 0.513 38.543 38.000 0.050 0.000 1.419 635 I HN 0.583 nan 8.210 nan 0.000 0.533 636 A N 8.907 131.743 122.820 0.026 0.000 2.540 636 A HA 0.200 4.522 4.320 0.003 0.000 0.239 636 A C -1.393 176.127 177.584 -0.107 0.000 1.061 636 A CA -0.902 51.110 52.037 -0.042 0.000 0.758 636 A CB -0.189 18.773 19.000 -0.065 0.000 0.991 636 A HN 0.564 nan 8.150 nan 0.000 0.502 637 P HA -0.118 nan 4.420 nan 0.000 0.216 637 P C 1.565 178.709 177.300 -0.259 0.000 1.150 637 P CA 1.826 64.842 63.100 -0.140 0.000 0.837 637 P CB 0.174 31.818 31.700 -0.093 0.000 0.786 638 G N 0.682 109.175 108.800 -0.511 0.000 2.654 638 G HA2 -0.189 3.773 3.960 0.003 0.000 0.215 638 G HA3 -0.189 3.773 3.960 0.003 0.000 0.215 638 G C 1.103 175.579 174.900 -0.707 0.000 1.310 638 G CA 0.584 45.070 45.100 -1.023 0.000 0.866 638 G HN 0.396 nan 8.290 nan 0.000 0.558 639 N N -0.097 118.207 118.700 -0.660 0.000 2.461 639 N HA -0.004 4.738 4.740 0.003 0.000 0.188 639 N C 0.151 175.575 175.510 -0.142 0.000 1.134 639 N CA 0.491 53.384 53.050 -0.262 0.000 0.878 639 N CB 0.147 38.560 38.487 -0.124 0.000 0.972 639 N HN 0.014 nan 8.380 nan 0.000 0.456 640 K N -1.061 119.248 120.400 -0.152 0.000 3.274 640 K HA -0.185 4.137 4.320 0.003 0.000 0.300 640 K C -0.007 176.582 176.600 -0.018 0.000 1.230 640 K CA 0.850 57.095 56.287 -0.070 0.000 0.884 640 K CB -2.425 30.041 32.500 -0.056 0.000 1.242 640 K HN 0.535 nan 8.250 nan 0.000 0.467 641 A N 0.589 123.392 122.820 -0.028 0.000 2.445 641 A HA 0.334 4.656 4.320 0.003 0.000 0.242 641 A C -0.311 177.319 177.584 0.077 0.000 1.075 641 A CA 0.038 52.079 52.037 0.007 0.000 0.777 641 A CB 0.089 19.075 19.000 -0.024 0.000 1.013 641 A HN 0.305 nan 8.150 nan 0.000 0.493 642 Y N 3.773 124.037 120.300 -0.060 0.000 2.447 642 Y HA 0.494 5.046 4.550 0.003 0.000 0.325 642 Y C -0.701 175.152 175.900 -0.079 0.000 0.976 642 Y CA -1.155 56.920 58.100 -0.042 0.000 1.280 642 Y CB 0.592 39.026 38.460 -0.043 0.000 1.104 642 Y HN 0.493 nan 8.280 nan 0.000 0.486 643 I N 5.490 125.791 120.570 -0.449 0.000 2.359 643 I HA 0.313 4.485 4.170 0.003 0.000 0.294 643 I C -0.207 175.579 176.117 -0.552 0.000 0.987 643 I CA -0.691 60.307 61.300 -0.503 0.000 1.225 643 I CB 1.604 39.342 38.000 -0.436 0.000 1.366 643 I HN 0.547 nan 8.210 nan 0.000 0.466 644 E N 5.928 125.888 120.200 -0.401 0.000 2.191 644 E HA 0.341 4.693 4.350 0.003 0.000 0.278 644 E C -1.344 175.276 176.600 0.033 0.000 0.972 644 E CA -0.451 55.825 56.400 -0.206 0.000 0.804 644 E CB 2.773 32.396 29.700 -0.129 0.000 1.110 644 E HN 0.491 nan 8.360 nan 0.000 0.394 645 W N 2.614 123.754 121.300 -0.267 0.000 3.439 645 W HA 0.089 4.751 4.660 0.003 0.000 0.323 645 W C -0.891 175.430 176.519 -0.330 0.000 1.174 645 W CA -0.585 56.551 57.345 -0.347 0.000 1.224 645 W CB 1.854 30.943 29.460 -0.619 0.000 1.348 645 W HN 0.337 nan 8.180 nan 0.000 0.498 646 T N 2.292 116.668 114.554 -0.296 0.000 2.758 646 T HA -0.051 4.301 4.350 0.003 0.000 0.281 646 T C -0.343 174.410 174.700 0.089 0.000 0.963 646 T CA 0.363 62.396 62.100 -0.111 0.000 1.201 646 T CB 0.495 69.255 68.868 -0.180 0.000 0.906 646 T HN 0.263 nan 8.240 nan 0.000 0.528 647 D N 3.842 124.340 120.400 0.163 0.000 2.443 647 D HA 0.330 4.972 4.640 0.003 0.000 0.221 647 D C -1.578 174.848 176.300 0.210 0.000 1.097 647 D CA -2.644 51.546 54.000 0.316 0.000 0.865 647 D CB 1.468 42.498 40.800 0.382 0.000 1.034 647 D HN 0.107 nan 8.370 nan 0.000 0.511 648 P HA -0.080 nan 4.420 nan 0.000 0.218 648 P C 1.093 178.462 177.300 0.115 0.000 1.146 648 P CA 0.850 64.026 63.100 0.128 0.000 0.813 648 P CB 0.161 31.932 31.700 0.118 0.000 0.778 649 I N -1.856 118.794 120.570 0.133 0.000 3.528 649 I HA -0.080 4.092 4.170 0.003 0.000 0.298 649 I C 1.014 177.193 176.117 0.103 0.000 1.281 649 I CA 1.076 62.438 61.300 0.104 0.000 1.269 649 I CB -0.468 37.590 38.000 0.098 0.000 1.013 649 I HN 0.022 nan 8.210 nan 0.000 0.512 650 T N -1.623 112.996 114.554 0.110 0.000 3.098 650 T HA 0.063 4.415 4.350 0.003 0.000 0.256 650 T C 1.831 176.584 174.700 0.089 0.000 0.921 650 T CA -0.326 61.835 62.100 0.101 0.000 0.916 650 T CB 0.411 69.345 68.868 0.109 0.000 1.246 650 T HN -0.007 nan 8.240 nan 0.000 0.511 651 K N 2.403 122.852 120.400 0.082 0.000 2.032 651 K HA -0.029 4.293 4.320 0.003 0.000 0.218 651 K C 1.228 177.863 176.600 0.058 0.000 1.054 651 K CA 1.524 57.848 56.287 0.061 0.000 0.941 651 K CB -0.386 32.146 32.500 0.053 0.000 0.720 651 K HN 0.341 nan 8.250 nan 0.000 0.449 652 A N 1.814 124.670 122.820 0.059 0.000 3.158 652 A HA 0.173 4.495 4.320 0.003 0.000 0.319 652 A C 0.024 177.644 177.584 0.060 0.000 1.204 652 A CA -0.340 51.728 52.037 0.051 0.000 0.992 652 A CB 0.145 19.171 19.000 0.043 0.000 1.110 652 A HN 0.026 nan 8.150 nan 0.000 0.519 653 K N 2.088 122.535 120.400 0.078 0.000 3.127 653 K HA 0.311 4.633 4.320 0.003 0.000 0.236 653 K C -0.248 176.408 176.600 0.092 0.000 1.271 653 K CA -0.238 56.104 56.287 0.092 0.000 1.224 653 K CB -0.730 31.839 32.500 0.114 0.000 1.482 653 K HN 0.649 nan 8.250 nan 0.000 0.435 654 I N -0.710 119.876 120.570 0.028 0.000 2.557 654 I HA 0.452 4.624 4.170 0.003 0.000 0.277 654 I C -0.879 175.193 176.117 -0.074 0.000 1.106 654 I CA -0.583 60.680 61.300 -0.061 0.000 1.180 654 I CB 0.341 38.281 38.000 -0.099 0.000 1.392 654 I HN 0.151 nan 8.210 nan 0.000 0.506 655 N N 3.080 121.743 118.700 -0.062 0.000 3.643 655 N HA 0.660 5.402 4.740 0.003 0.000 0.336 655 N C -1.084 174.365 175.510 -0.102 0.000 1.559 655 N CA -0.832 52.178 53.050 -0.067 0.000 0.644 655 N CB 1.465 39.991 38.487 0.065 0.000 2.909 655 N HN 0.381 nan 8.380 nan 0.000 0.592 656 T N 0.381 114.931 114.554 -0.007 0.000 3.393 656 T HA 0.578 4.930 4.350 0.003 0.000 0.359 656 T C -1.323 173.484 174.700 0.179 0.000 1.380 656 T CA -0.471 61.618 62.100 -0.018 0.000 1.132 656 T CB 0.974 69.721 68.868 -0.201 0.000 1.284 656 T HN 0.540 nan 8.240 nan 0.000 0.477 657 I N 1.581 122.223 120.570 0.119 0.000 2.857 657 I HA 0.437 4.609 4.170 0.003 0.000 0.304 657 I C -2.169 173.997 176.117 0.082 0.000 1.643 657 I CA -1.605 59.800 61.300 0.174 0.000 0.942 657 I CB 1.414 39.513 38.000 0.165 0.000 1.368 657 I HN 0.623 nan 8.210 nan 0.000 0.583 694 V N 1.167 121.097 119.914 0.026 0.000 4.923 694 V HA -0.168 3.954 4.120 0.003 0.000 0.378 694 V C 0.435 176.548 176.094 0.032 0.000 0.678 694 V CA 1.473 63.789 62.300 0.026 0.000 1.503 694 V CB -1.195 30.640 31.823 0.020 0.000 1.812 694 V HN 1.093 nan 8.190 nan 0.000 0.469 695 K N 4.811 125.235 120.400 0.039 0.000 2.250 695 K HA 0.468 4.790 4.320 0.003 0.000 0.280 695 K C 0.533 177.160 176.600 0.045 0.000 1.098 695 K CA -0.019 56.297 56.287 0.049 0.000 0.916 695 K CB 0.645 33.182 32.500 0.061 0.000 1.209 695 K HN 0.719 nan 8.250 nan 0.000 0.461 696 K N 3.966 124.389 120.400 0.038 0.000 3.095 696 K HA 0.071 4.393 4.320 0.003 0.000 0.220 696 K C 1.198 177.814 176.600 0.026 0.000 1.926 696 K CA -0.359 55.946 56.287 0.030 0.000 1.367 696 K CB 0.145 32.656 32.500 0.018 0.000 2.243 696 K HN 0.345 nan 8.250 nan 0.000 0.554 697 I N 2.802 123.385 120.570 0.022 0.000 2.094 697 I HA -0.000 4.172 4.170 0.003 0.000 0.234 697 I C 1.658 177.787 176.117 0.021 0.000 1.063 697 I CA 1.287 62.598 61.300 0.019 0.000 1.328 697 I CB -1.192 36.818 38.000 0.017 0.000 1.058 697 I HN 0.313 nan 8.210 nan 0.000 0.400 698 A N -0.201 122.633 122.820 0.023 0.000 2.310 698 A HA 0.500 4.822 4.320 0.003 0.000 0.260 698 A C 0.679 178.287 177.584 0.040 0.000 1.112 698 A CA 0.590 52.639 52.037 0.020 0.000 0.804 698 A CB -0.123 18.893 19.000 0.026 0.000 1.081 698 A HN 0.765 nan 8.150 nan 0.000 0.499 699 G N -2.013 106.812 108.800 0.040 0.000 2.525 699 G HA2 0.116 4.078 3.960 0.003 0.000 0.685 699 G HA3 0.116 4.078 3.960 0.003 0.000 0.685 699 G C -1.023 173.928 174.900 0.083 0.000 1.290 699 G CA -0.460 44.721 45.100 0.134 0.000 0.915 699 G HN 1.005 nan 8.290 nan 0.000 0.548 700 Y N 0.326 120.660 120.300 0.056 0.000 2.802 700 Y HA 0.566 5.118 4.550 0.003 0.000 0.330 700 Y C 0.775 176.717 175.900 0.071 0.000 1.193 700 Y CA -0.656 57.481 58.100 0.062 0.000 1.427 700 Y CB 0.639 39.137 38.460 0.064 0.000 1.357 700 Y HN 0.386 nan 8.280 nan 0.000 0.501 701 L N 1.903 123.209 121.223 0.138 0.000 3.186 701 L HA 0.319 4.661 4.340 0.003 0.000 0.317 701 L C 0.053 176.967 176.870 0.073 0.000 1.296 701 L CA -0.320 54.587 54.840 0.111 0.000 0.870 701 L CB 0.191 42.301 42.059 0.085 0.000 1.302 701 L HN 0.384 nan 8.230 nan 0.000 0.590 702 S N -1.780 113.967 115.700 0.078 0.000 2.653 702 S HA 0.285 4.757 4.470 0.003 0.000 0.155 702 S C -0.434 174.217 174.600 0.085 0.000 0.868 702 S CA -0.446 57.792 58.200 0.064 0.000 0.958 702 S CB -0.593 62.630 63.200 0.038 0.000 1.694 702 S HN 0.348 nan 8.310 nan 0.000 0.550 703 D N -0.989 119.481 120.400 0.116 0.000 3.118 703 D HA 0.142 4.784 4.640 0.003 0.000 0.352 703 D C 0.505 176.871 176.300 0.111 0.000 1.498 703 D CA -0.659 53.423 54.000 0.137 0.000 0.759 703 D CB -0.583 40.303 40.800 0.143 0.000 1.251 703 D HN 0.119 nan 8.370 nan 0.000 0.504 704 Y N 1.253 121.492 120.300 -0.102 0.000 2.108 704 Y HA -0.276 4.276 4.550 0.003 0.000 0.274 704 Y C -0.313 175.379 175.900 -0.347 0.000 1.229 704 Y CA 1.702 59.618 58.100 -0.306 0.000 1.129 704 Y CB -0.202 37.903 38.460 -0.593 0.000 0.946 704 Y HN 0.188 nan 8.280 nan 0.000 0.509 705 Y N -0.103 120.253 120.300 0.093 0.000 2.354 705 Y HA 0.400 4.952 4.550 0.003 0.000 0.322 705 Y C 0.029 175.919 175.900 -0.016 0.000 1.253 705 Y CA -0.616 57.485 58.100 0.002 0.000 1.272 705 Y CB 0.931 39.434 38.460 0.072 0.000 1.255 705 Y HN 0.080 nan 8.280 nan 0.000 0.500 706 N N -1.131 117.631 118.700 0.103 0.000 5.024 706 N HA 0.016 4.758 4.740 0.003 0.000 0.160 706 N C -0.580 174.920 175.510 -0.017 0.000 1.071 706 N CA -0.002 53.071 53.050 0.038 0.000 1.071 706 N CB 0.594 39.085 38.487 0.007 0.000 1.562 706 N HN 0.434 nan 8.380 nan 0.000 0.985 707 S N 1.600 117.288 115.700 -0.021 0.000 2.441 707 S HA -0.148 4.324 4.470 0.003 0.000 0.242 707 S C 1.344 175.881 174.600 -0.105 0.000 1.018 707 S CA 1.352 59.503 58.200 -0.082 0.000 0.988 707 S CB -0.266 62.863 63.200 -0.118 0.000 0.778 707 S HN 0.747 nan 8.310 nan 0.000 0.498 708 A N 1.495 124.277 122.820 -0.063 0.000 2.478 708 A HA 0.151 4.473 4.320 0.003 0.000 0.239 708 A C 1.150 178.624 177.584 -0.183 0.000 1.480 708 A CA 0.088 52.113 52.037 -0.021 0.000 1.308 708 A CB -0.534 18.471 19.000 0.009 0.000 0.899 708 A HN 0.393 nan 8.150 nan 0.000 0.600 709 N N -0.487 118.124 118.700 -0.148 0.000 2.110 709 N HA -0.066 4.676 4.740 0.003 0.000 0.230 709 N C 0.847 176.353 175.510 -0.007 0.000 1.353 709 N CA 0.382 53.220 53.050 -0.354 0.000 0.807 709 N CB 0.248 38.545 38.487 -0.316 0.000 1.244 709 N HN 0.725 nan 8.380 nan 0.000 0.504 710 H N 0.579 119.641 119.070 -0.013 0.000 2.582 710 H HA 0.179 4.737 4.556 0.003 0.000 0.269 710 H C 1.854 177.253 175.328 0.118 0.000 0.962 710 H CA 0.341 56.417 56.048 0.047 0.000 1.230 710 H CB -0.199 29.585 29.762 0.038 0.000 1.445 710 H HN 0.268 nan 8.280 nan 0.000 0.528 711 I N -1.124 119.452 120.570 0.010 0.000 2.333 711 I HA 0.050 4.222 4.170 0.003 0.000 0.246 711 I C 0.247 176.466 176.117 0.170 0.000 1.106 711 I CA 0.052 61.311 61.300 -0.068 0.000 1.411 711 I CB -0.777 37.306 38.000 0.137 0.000 1.082 711 I HN -0.212 nan 8.210 nan 0.000 0.420 712 F N 3.007 122.933 119.950 -0.040 0.000 2.578 712 F HA 0.157 4.685 4.527 0.003 0.000 0.376 712 F C 1.411 177.185 175.800 -0.042 0.000 1.085 712 F CA -0.459 57.523 58.000 -0.030 0.000 1.260 712 F CB -0.372 38.625 39.000 -0.005 0.000 1.095 712 F HN -0.029 nan 8.300 nan 0.000 0.573 713 S N 1.953 117.717 115.700 0.106 0.000 2.572 713 S HA -0.073 4.399 4.470 0.003 0.000 0.262 713 S C 1.338 175.968 174.600 0.051 0.000 1.375 713 S CA -0.170 58.056 58.200 0.044 0.000 0.996 713 S CB 0.589 63.791 63.200 0.004 0.000 0.892 713 S HN 0.632 nan 8.310 nan 0.000 0.562 714 Q N 1.297 121.107 119.800 0.016 0.000 2.124 714 Q HA -0.025 4.317 4.340 0.003 0.000 0.202 714 Q C 1.695 177.689 176.000 -0.010 0.000 0.977 714 Q CA 1.778 57.582 55.803 0.003 0.000 0.850 714 Q CB -0.404 28.324 28.738 -0.016 0.000 0.901 714 Q HN 0.726 nan 8.270 nan 0.000 0.429 715 E N 0.473 120.662 120.200 -0.019 0.000 2.153 715 E HA -0.177 4.175 4.350 0.003 0.000 0.194 715 E C 1.693 178.280 176.600 -0.021 0.000 0.988 715 E CA 1.225 57.605 56.400 -0.033 0.000 0.811 715 E CB 0.050 29.724 29.700 -0.042 0.000 0.746 715 E HN 0.251 nan 8.360 nan 0.000 0.466 716 K N 1.574 121.984 120.400 0.016 0.000 2.021 716 K HA -0.080 4.242 4.320 0.003 0.000 0.205 716 K C 2.000 178.634 176.600 0.057 0.000 1.047 716 K CA 1.159 57.482 56.287 0.060 0.000 0.943 716 K CB -0.178 32.420 32.500 0.163 0.000 0.725 716 K HN -0.144 nan 8.250 nan 0.000 0.439 717 K N 0.988 121.417 120.400 0.049 0.000 2.063 717 K HA -0.191 4.131 4.320 0.003 0.000 0.208 717 K C 1.898 178.476 176.600 -0.037 0.000 1.048 717 K CA 1.794 58.066 56.287 -0.026 0.000 0.928 717 K CB -0.140 32.346 32.500 -0.023 0.000 0.713 717 K HN 0.235 nan 8.250 nan 0.000 0.442 718 R N 0.080 120.577 120.500 -0.006 0.000 2.313 718 R HA -0.016 4.326 4.340 0.003 0.000 0.199 718 R C 1.805 178.139 176.300 0.057 0.000 0.958 718 R CA 0.956 57.068 56.100 0.019 0.000 1.047 718 R CB 0.117 30.420 30.300 0.004 0.000 0.955 718 R HN 0.069 nan 8.270 nan 0.000 0.481 719 K N 0.936 121.358 120.400 0.038 0.000 2.266 719 K HA 0.046 4.368 4.320 0.003 0.000 0.209 719 K C 1.897 178.554 176.600 0.094 0.000 1.065 719 K CA 0.567 56.897 56.287 0.071 0.000 0.946 719 K CB 0.020 32.468 32.500 -0.086 0.000 1.069 719 K HN 0.182 nan 8.250 nan 0.000 0.472 720 I N 0.997 121.566 120.570 -0.002 0.000 2.335 720 I HA -0.212 3.960 4.170 0.003 0.000 0.251 720 I C 1.937 178.076 176.117 0.038 0.000 1.129 720 I CA 1.671 62.961 61.300 -0.017 0.000 1.402 720 I CB -0.839 37.179 38.000 0.030 0.000 1.069 720 I HN 0.170 nan 8.210 nan 0.000 0.424 721 S N 2.191 117.870 115.700 -0.035 0.000 2.349 721 S HA -0.142 4.330 4.470 0.003 0.000 0.216 721 S C 2.100 176.788 174.600 0.147 0.000 1.033 721 S CA 1.514 59.619 58.200 -0.158 0.000 1.021 721 S CB -1.461 61.563 63.200 -0.294 0.000 0.968 721 S HN 0.545 nan 8.310 nan 0.000 0.426 722 I N 0.531 121.220 120.570 0.199 0.000 2.285 722 I HA -0.267 3.905 4.170 0.003 0.000 0.254 722 I C 2.337 178.553 176.117 0.164 0.000 1.093 722 I CA 1.892 63.301 61.300 0.182 0.000 1.368 722 I CB -0.553 37.545 38.000 0.164 0.000 1.054 722 I HN 0.191 nan 8.210 nan 0.000 0.435 723 F N 1.590 121.550 119.950 0.017 0.000 2.074 723 F HA -0.101 4.428 4.527 0.003 0.000 0.290 723 F C 2.679 178.511 175.800 0.053 0.000 1.118 723 F CA 1.328 59.328 58.000 0.000 0.000 1.199 723 F CB -0.483 38.488 39.000 -0.048 0.000 1.012 723 F HN -0.095 nan 8.300 nan 0.000 0.472 724 R N 0.270 120.919 120.500 0.248 0.000 2.134 724 R HA -0.208 4.134 4.340 0.003 0.000 0.248 724 R C 2.373 178.757 176.300 0.141 0.000 1.143 724 R CA 1.540 57.749 56.100 0.182 0.000 0.957 724 R CB -2.137 28.245 30.300 0.136 0.000 0.867 724 R HN 0.460 nan 8.270 nan 0.000 0.441 725 G N 1.034 109.967 108.800 0.222 0.000 2.408 725 G HA2 -0.156 3.806 3.960 0.003 0.000 0.217 725 G HA3 -0.156 3.806 3.960 0.003 0.000 0.217 725 G C 1.602 176.463 174.900 -0.064 0.000 1.150 725 G CA 0.348 45.477 45.100 0.048 0.000 0.776 725 G HN 0.260 nan 8.290 nan 0.000 0.542 726 I N 0.010 120.539 120.570 -0.068 0.000 2.876 726 I HA -0.069 4.103 4.170 0.003 0.000 0.264 726 I C 2.763 178.693 176.117 -0.311 0.000 1.204 726 I CA 0.479 61.703 61.300 -0.127 0.000 1.485 726 I CB 0.041 37.858 38.000 -0.304 0.000 1.103 726 I HN 0.230 nan 8.210 nan 0.000 0.446 727 Q N 1.572 121.194 119.800 -0.297 0.000 2.049 727 Q HA -0.173 4.169 4.340 0.003 0.000 0.198 727 Q C 2.226 178.121 176.000 -0.176 0.000 0.971 727 Q CA 1.870 57.487 55.803 -0.310 0.000 0.833 727 Q CB -0.022 28.668 28.738 -0.080 0.000 0.896 727 Q HN 0.482 nan 8.270 nan 0.000 0.434 728 A N -0.160 122.612 122.820 -0.080 0.000 2.172 728 A HA -0.154 4.168 4.320 0.003 0.000 0.216 728 A C 1.557 179.113 177.584 -0.047 0.000 1.154 728 A CA 0.571 52.577 52.037 -0.051 0.000 0.701 728 A CB -0.762 18.211 19.000 -0.044 0.000 0.789 728 A HN 0.544 nan 8.150 nan 0.000 0.465 729 Y N 0.447 120.616 120.300 -0.219 0.000 2.651 729 Y HA 0.012 4.564 4.550 0.003 0.000 0.296 729 Y C 0.446 176.235 175.900 -0.185 0.000 1.150 729 Y CA 0.580 58.550 58.100 -0.218 0.000 1.348 729 Y CB -0.292 37.985 38.460 -0.305 0.000 0.983 729 Y HN 0.480 nan 8.280 nan 0.000 0.555 730 N N -0.198 118.499 118.700 -0.005 0.000 3.321 730 N HA 0.045 4.787 4.740 0.003 0.000 0.217 730 N C -0.671 174.793 175.510 -0.076 0.000 1.405 730 N CA -0.005 53.012 53.050 -0.054 0.000 0.799 730 N CB 0.600 39.006 38.487 -0.136 0.000 1.619 730 N HN 0.040 nan 8.380 nan 0.000 0.648 731 E N 1.637 121.814 120.200 -0.038 0.000 2.645 731 E HA 0.342 4.694 4.350 0.003 0.000 0.198 731 E C 0.858 177.447 176.600 -0.017 0.000 1.091 731 E CA -0.034 56.353 56.400 -0.022 0.000 1.096 731 E CB 0.805 30.502 29.700 -0.006 0.000 2.013 731 E HN 0.289 nan 8.360 nan 0.000 0.537 732 I N 1.111 121.668 120.570 -0.021 0.000 4.018 732 I HA 0.134 4.306 4.170 0.003 0.000 0.337 732 I C 1.793 177.866 176.117 -0.073 0.000 1.327 732 I CA 0.106 61.383 61.300 -0.038 0.000 1.100 732 I CB 0.168 38.149 38.000 -0.033 0.000 1.025 732 I HN 0.238 nan 8.210 nan 0.000 0.396 733 E N 2.137 122.303 120.200 -0.056 0.000 2.045 733 E HA -0.336 4.016 4.350 0.003 0.000 0.212 733 E C 1.806 178.356 176.600 -0.084 0.000 1.039 733 E CA 1.839 58.201 56.400 -0.064 0.000 0.860 733 E CB -0.099 29.597 29.700 -0.006 0.000 0.776 733 E HN 0.332 nan 8.360 nan 0.000 0.467 734 N N 0.660 119.332 118.700 -0.046 0.000 2.661 734 N HA -0.145 4.597 4.740 0.003 0.000 0.196 734 N C 1.264 176.732 175.510 -0.069 0.000 1.129 734 N CA 0.503 53.528 53.050 -0.041 0.000 0.938 734 N CB -0.212 38.264 38.487 -0.020 0.000 0.966 734 N HN 0.145 nan 8.380 nan 0.000 0.450 735 V N 1.011 120.859 119.914 -0.110 0.000 3.467 735 V HA -0.147 3.975 4.120 0.003 0.000 0.275 735 V C 1.721 177.726 176.094 -0.147 0.000 1.230 735 V CA 0.436 62.657 62.300 -0.131 0.000 1.196 735 V CB -0.679 31.038 31.823 -0.177 0.000 0.884 735 V HN 0.229 nan 8.190 nan 0.000 0.548 736 L N 0.338 121.492 121.223 -0.115 0.000 1.915 736 L HA -0.116 4.226 4.340 0.003 0.000 0.225 736 L C 1.684 178.519 176.870 -0.060 0.000 1.084 736 L CA 1.558 56.347 54.840 -0.085 0.000 0.788 736 L CB -0.767 41.268 42.059 -0.039 0.000 0.892 736 L HN 0.213 nan 8.230 nan 0.000 0.434 737 K N 1.498 121.876 120.400 -0.037 0.000 3.000 737 K HA 0.201 4.523 4.320 0.003 0.000 0.265 737 K C 0.054 176.633 176.600 -0.034 0.000 1.260 737 K CA 0.074 56.344 56.287 -0.027 0.000 1.209 737 K CB -0.224 32.267 32.500 -0.014 0.000 1.484 737 K HN 0.198 nan 8.250 nan 0.000 0.283 738 S N 1.033 116.703 115.700 -0.050 0.000 2.607 738 S HA 0.155 4.627 4.470 0.003 0.000 0.272 738 S C 1.445 176.021 174.600 -0.041 0.000 1.166 738 S CA -0.756 57.413 58.200 -0.050 0.000 1.021 738 S CB 0.802 63.959 63.200 -0.071 0.000 1.113 738 S HN 0.236 nan 8.310 nan 0.000 0.531 739 K N 0.775 121.152 120.400 -0.038 0.000 1.988 739 K HA -0.160 4.162 4.320 0.003 0.000 0.231 739 K C 0.821 177.407 176.600 -0.023 0.000 1.044 739 K CA 1.806 58.076 56.287 -0.029 0.000 1.013 739 K CB -0.524 31.957 32.500 -0.031 0.000 0.736 739 K HN 0.603 nan 8.250 nan 0.000 0.446 740 Q N -0.284 119.500 119.800 -0.027 0.000 2.263 740 Q HA 0.417 4.759 4.340 0.003 0.000 0.266 740 Q C -1.459 174.530 176.000 -0.019 0.000 1.002 740 Q CA -0.170 55.624 55.803 -0.014 0.000 0.790 740 Q CB 1.472 30.207 28.738 -0.005 0.000 1.272 740 Q HN 0.375 nan 8.270 nan 0.000 0.435 741 I N 2.793 123.363 120.570 0.000 0.000 2.336 741 I HA 0.796 4.968 4.170 0.003 0.000 0.292 741 I C -0.661 175.504 176.117 0.079 0.000 0.991 741 I CA -0.729 60.583 61.300 0.020 0.000 1.227 741 I CB 1.132 39.147 38.000 0.025 0.000 1.366 741 I HN 0.873 nan 8.210 nan 0.000 0.466 742 A N 8.559 131.457 122.820 0.129 0.000 2.451 742 A HA 0.385 4.707 4.320 0.003 0.000 0.266 742 A C -1.751 175.967 177.584 0.223 0.000 1.119 742 A CA -1.174 50.980 52.037 0.195 0.000 0.786 742 A CB -0.118 19.074 19.000 0.320 0.000 1.061 742 A HN 0.725 nan 8.150 nan 0.000 0.503 743 P HA -0.213 nan 4.420 nan 0.000 0.217 743 P C 1.347 178.720 177.300 0.122 0.000 1.151 743 P CA 1.262 64.434 63.100 0.120 0.000 0.849 743 P CB 0.360 32.104 31.700 0.073 0.000 0.787 744 E N -1.591 118.669 120.200 0.099 0.000 2.072 744 E HA -0.162 4.190 4.350 0.003 0.000 0.191 744 E C 2.008 178.614 176.600 0.010 0.000 0.985 744 E CA 1.245 57.652 56.400 0.011 0.000 0.801 744 E CB -0.847 28.811 29.700 -0.070 0.000 0.750 744 E HN 0.333 nan 8.360 nan 0.000 0.452 745 Y N 1.261 121.609 120.300 0.079 0.000 2.128 745 Y HA -0.259 4.293 4.550 0.003 0.000 0.284 745 Y C 2.616 178.645 175.900 0.215 0.000 1.154 745 Y CA 2.145 60.334 58.100 0.148 0.000 1.149 745 Y CB -0.152 38.570 38.460 0.437 0.000 0.976 745 Y HN 0.013 nan 8.280 nan 0.000 0.505 746 K N 0.301 121.011 120.400 0.516 0.000 2.015 746 K HA -0.280 4.042 4.320 0.003 0.000 0.216 746 K C 1.882 178.660 176.600 0.297 0.000 1.052 746 K CA 2.009 58.584 56.287 0.480 0.000 0.937 746 K CB -0.301 32.367 32.500 0.280 0.000 0.719 746 K HN 0.226 nan 8.250 nan 0.000 0.446 747 N N -0.366 118.432 118.700 0.164 0.000 2.258 747 N HA -0.206 4.536 4.740 0.003 0.000 0.187 747 N C 1.593 177.173 175.510 0.116 0.000 1.012 747 N CA 1.083 54.203 53.050 0.118 0.000 0.870 747 N CB -0.232 38.271 38.487 0.027 0.000 0.977 747 N HN 0.313 nan 8.380 nan 0.000 0.434 748 Y N 0.124 120.295 120.300 -0.216 0.000 2.314 748 Y HA -0.053 4.499 4.550 0.003 0.000 0.293 748 Y C 1.498 177.187 175.900 -0.353 0.000 1.129 748 Y CA 0.983 58.844 58.100 -0.398 0.000 1.201 748 Y CB -0.294 37.719 38.460 -0.746 0.000 0.999 748 Y HN -0.044 nan 8.280 nan 0.000 0.541 749 F N -1.458 118.567 119.950 0.124 0.000 2.289 749 F HA -0.021 4.508 4.527 0.003 0.000 0.280 749 F C 2.544 178.357 175.800 0.023 0.000 1.045 749 F CA 0.635 58.648 58.000 0.022 0.000 1.236 749 F CB -1.168 37.873 39.000 0.068 0.000 1.116 749 F HN -0.238 nan 8.300 nan 0.000 0.550 750 Q N 0.691 120.666 119.800 0.291 0.000 2.082 750 Q HA -0.310 4.032 4.340 0.003 0.000 0.211 750 Q C 2.170 178.231 176.000 0.102 0.000 1.002 750 Q CA 2.298 58.201 55.803 0.168 0.000 0.868 750 Q CB -1.145 27.698 28.738 0.174 0.000 0.931 750 Q HN 0.525 nan 8.270 nan 0.000 0.414 751 Y N 1.075 121.378 120.300 0.004 0.000 2.040 751 Y HA -0.302 4.250 4.550 0.003 0.000 0.275 751 Y C 2.374 178.226 175.900 -0.079 0.000 1.171 751 Y CA 2.256 60.336 58.100 -0.034 0.000 1.123 751 Y CB -0.764 37.678 38.460 -0.031 0.000 0.963 751 Y HN 0.157 nan 8.280 nan 0.000 0.493 752 L N 0.338 121.517 121.223 -0.073 0.000 2.085 752 L HA -0.388 3.954 4.340 0.003 0.000 0.218 752 L C 2.674 179.366 176.870 -0.297 0.000 1.080 752 L CA 2.311 57.034 54.840 -0.195 0.000 0.776 752 L CB -0.927 41.054 42.059 -0.129 0.000 0.891 752 L HN 0.270 nan 8.230 nan 0.000 0.437 753 K N 0.710 120.959 120.400 -0.250 0.000 2.002 753 K HA -0.240 4.082 4.320 0.003 0.000 0.209 753 K C 2.010 178.409 176.600 -0.336 0.000 1.048 753 K CA 1.855 57.930 56.287 -0.353 0.000 0.930 753 K CB -0.104 32.271 32.500 -0.208 0.000 0.714 753 K HN 0.311 nan 8.250 nan 0.000 0.438 754 E N 0.179 120.212 120.200 -0.279 0.000 2.130 754 E HA -0.202 4.150 4.350 0.003 0.000 0.196 754 E C 2.242 178.616 176.600 -0.376 0.000 0.998 754 E CA 1.250 57.482 56.400 -0.280 0.000 0.806 754 E CB 0.169 29.724 29.700 -0.242 0.000 0.738 754 E HN 0.249 nan 8.360 nan 0.000 0.459 755 R N -0.080 120.094 120.500 -0.543 0.000 2.051 755 R HA -0.031 4.311 4.340 0.003 0.000 0.225 755 R C 2.543 178.649 176.300 -0.324 0.000 1.155 755 R CA 1.134 56.953 56.100 -0.468 0.000 0.945 755 R CB -0.417 29.561 30.300 -0.538 0.000 0.840 755 R HN 0.197 nan 8.270 nan 0.000 0.432 756 I N 0.892 121.246 120.570 -0.359 0.000 2.147 756 I HA -0.416 3.756 4.170 0.003 0.000 0.245 756 I C 2.059 178.009 176.117 -0.277 0.000 1.059 756 I CA 1.830 62.909 61.300 -0.369 0.000 1.320 756 I CB -0.709 36.994 38.000 -0.496 0.000 1.021 756 I HN 0.350 nan 8.210 nan 0.000 0.415 757 T N 0.858 115.265 114.554 -0.245 0.000 2.452 757 T HA -0.254 4.098 4.350 0.003 0.000 0.251 757 T C 1.669 176.352 174.700 -0.028 0.000 1.232 757 T CA 1.822 63.880 62.100 -0.071 0.000 1.226 757 T CB -0.698 68.133 68.868 -0.061 0.000 0.864 757 T HN 0.336 nan 8.240 nan 0.000 0.399 758 N N 1.068 119.735 118.700 -0.055 0.000 2.069 758 N HA -0.230 4.512 4.740 0.003 0.000 0.196 758 N C 2.067 177.566 175.510 -0.018 0.000 1.024 758 N CA 1.795 54.828 53.050 -0.029 0.000 0.869 758 N CB -0.545 37.914 38.487 -0.048 0.000 1.035 758 N HN 0.573 nan 8.380 nan 0.000 0.434 759 Q N 0.819 120.583 119.800 -0.061 0.000 2.062 759 Q HA -0.153 4.189 4.340 0.003 0.000 0.209 759 Q C 1.889 177.889 176.000 0.001 0.000 0.996 759 Q CA 1.980 57.753 55.803 -0.049 0.000 0.859 759 Q CB 0.065 28.717 28.738 -0.145 0.000 0.920 759 Q HN 0.182 nan 8.270 nan 0.000 0.415 760 V N 0.592 120.499 119.914 -0.013 0.000 2.626 760 V HA -0.213 3.909 4.120 0.003 0.000 0.252 760 V C 2.218 178.365 176.094 0.088 0.000 1.067 760 V CA 1.703 64.026 62.300 0.039 0.000 1.081 760 V CB -0.650 31.177 31.823 0.006 0.000 0.686 760 V HN 0.365 nan 8.190 nan 0.000 0.468 761 Q N 0.435 120.286 119.800 0.085 0.000 1.993 761 Q HA -0.172 4.170 4.340 0.003 0.000 0.202 761 Q C 2.040 178.096 176.000 0.093 0.000 0.984 761 Q CA 1.824 57.685 55.803 0.097 0.000 0.837 761 Q CB -0.750 28.026 28.738 0.064 0.000 0.902 761 Q HN 0.486 nan 8.270 nan 0.000 0.423 762 L N -0.152 121.117 121.223 0.076 0.000 2.261 762 L HA -0.123 4.219 4.340 0.003 0.000 0.216 762 L C 1.769 178.728 176.870 0.148 0.000 1.114 762 L CA 1.489 56.380 54.840 0.085 0.000 0.777 762 L CB -0.317 41.782 42.059 0.066 0.000 0.910 762 L HN 0.321 nan 8.230 nan 0.000 0.440 763 L N -2.228 119.083 121.223 0.146 0.000 2.084 763 L HA -0.135 4.207 4.340 0.003 0.000 0.202 763 L C 2.333 179.305 176.870 0.170 0.000 1.074 763 L CA 0.861 55.800 54.840 0.165 0.000 0.757 763 L CB -0.515 41.629 42.059 0.140 0.000 0.918 763 L HN 0.209 nan 8.230 nan 0.000 0.444 764 L N -0.165 121.148 121.223 0.150 0.000 1.948 764 L HA -0.198 4.144 4.340 0.003 0.000 0.212 764 L C 2.726 179.688 176.870 0.153 0.000 1.074 764 L CA 2.068 56.998 54.840 0.151 0.000 0.753 764 L CB -1.309 40.840 42.059 0.150 0.000 0.888 764 L HN 0.413 nan 8.230 nan 0.000 0.432 765 T N -3.760 110.875 114.554 0.135 0.000 3.026 765 T HA -0.280 4.072 4.350 0.003 0.000 0.271 765 T C 1.788 176.564 174.700 0.127 0.000 1.149 765 T CA 1.312 63.478 62.100 0.110 0.000 1.088 765 T CB -0.686 68.227 68.868 0.075 0.000 0.857 765 T HN 0.357 nan 8.240 nan 0.000 0.551 766 H N 1.780 120.884 119.070 0.056 0.000 2.293 766 H HA 0.076 4.634 4.556 0.003 0.000 0.300 766 H C 1.120 176.474 175.328 0.044 0.000 1.082 766 H CA 1.871 57.948 56.048 0.048 0.000 1.308 766 H CB -0.003 29.790 29.762 0.052 0.000 1.375 766 H HN 0.513 nan 8.280 nan 0.000 0.495 767 Q N 0.637 120.603 119.800 0.277 0.000 3.180 767 Q HA 0.221 4.563 4.340 0.003 0.000 0.317 767 Q C -1.002 175.065 176.000 0.111 0.000 0.824 767 Q CA -0.368 55.537 55.803 0.170 0.000 0.926 767 Q CB 0.586 29.392 28.738 0.112 0.000 1.487 767 Q HN 0.063 nan 8.270 nan 0.000 0.389 774 K N 1.469 121.631 120.400 -0.397 0.000 2.642 774 K HA 0.015 4.337 4.320 0.003 0.000 0.194 774 K C 1.203 177.744 176.600 -0.099 0.000 1.039 774 K CA 1.219 57.304 56.287 -0.337 0.000 0.947 774 K CB -0.411 31.949 32.500 -0.234 0.000 0.784 774 K HN 0.529 nan 8.250 nan 0.000 0.491 775 L N -0.660 120.569 121.223 0.011 0.000 2.023 775 L HA 0.084 4.426 4.340 0.003 0.000 0.205 775 L C 0.761 177.692 176.870 0.102 0.000 1.073 775 L CA 1.233 56.114 54.840 0.068 0.000 0.745 775 L CB -0.994 41.128 42.059 0.106 0.000 0.900 775 L HN 0.150 nan 8.230 nan 0.000 0.435 776 L N -1.938 119.399 121.223 0.190 0.000 2.543 776 L HA 0.175 4.517 4.340 0.003 0.000 0.265 776 L C -0.764 176.339 176.870 0.389 0.000 0.945 776 L CA -0.340 54.628 54.840 0.213 0.000 0.869 776 L CB 2.733 44.888 42.059 0.159 0.000 1.294 776 L HN -0.032 nan 8.230 nan 0.000 0.405 777 Y N 1.895 122.298 120.300 0.171 0.000 2.779 777 Y HA 0.303 4.855 4.550 0.003 0.000 0.251 777 Y C 0.868 176.820 175.900 0.086 0.000 1.145 777 Y CA -0.578 57.652 58.100 0.216 0.000 1.201 777 Y CB 0.431 39.065 38.460 0.291 0.000 1.281 777 Y HN 0.442 nan 8.280 nan 0.000 0.563 778 K N -0.199 120.204 120.400 0.004 0.000 2.379 778 K HA 0.035 4.357 4.320 0.003 0.000 0.194 778 K C 1.664 178.228 176.600 -0.060 0.000 1.031 778 K CA 0.441 56.683 56.287 -0.076 0.000 1.037 778 K CB 0.430 32.922 32.500 -0.015 0.000 0.824 778 K HN 0.319 nan 8.250 nan 0.000 0.516 779 Q N 0.819 120.616 119.800 -0.006 0.000 2.339 779 Q HA 0.068 4.410 4.340 0.003 0.000 0.205 779 Q C 0.305 176.308 176.000 0.004 0.000 0.925 779 Q CA 0.191 56.005 55.803 0.018 0.000 0.898 779 Q CB 0.435 29.215 28.738 0.071 0.000 1.013 779 Q HN 0.233 nan 8.270 nan 0.000 0.504 780 L N 2.997 124.205 121.223 -0.024 0.000 2.376 780 L HA 0.189 4.530 4.340 0.003 0.000 0.250 780 L C -0.200 176.626 176.870 -0.074 0.000 1.335 780 L CA -0.233 54.612 54.840 0.009 0.000 1.214 780 L CB -0.430 41.698 42.059 0.115 0.000 1.395 780 L HN 0.078 nan 8.230 nan 0.000 0.424 781 N N 1.806 120.514 118.700 0.013 0.000 2.479 781 N HA 0.276 5.018 4.740 0.003 0.000 0.261 781 N C -1.201 174.381 175.510 0.119 0.000 0.979 781 N CA -0.437 52.625 53.050 0.019 0.000 0.930 781 N CB 1.046 39.504 38.487 -0.050 0.000 1.172 781 N HN 0.013 nan 8.380 nan 0.000 0.499 782 F N 1.455 121.355 119.950 -0.084 0.000 2.411 782 F HA 0.267 4.795 4.527 0.003 0.000 0.355 782 F C 1.791 177.576 175.800 -0.024 0.000 1.117 782 F CA -0.317 57.657 58.000 -0.043 0.000 1.139 782 F CB 1.587 40.552 39.000 -0.058 0.000 1.120 782 F HN 0.438 nan 8.300 nan 0.000 0.493 783 T N -1.536 113.059 114.554 0.067 0.000 3.028 783 T HA 0.269 4.621 4.350 0.003 0.000 0.250 783 T C 0.419 175.148 174.700 0.047 0.000 0.979 783 T CA -0.158 61.971 62.100 0.048 0.000 1.004 783 T CB 0.056 68.930 68.868 0.010 0.000 1.120 783 T HN 0.419 nan 8.240 nan 0.000 0.482 784 E N 2.360 122.570 120.200 0.017 0.000 2.601 784 E HA 0.434 4.786 4.350 0.003 0.000 0.250 784 E C -0.649 175.994 176.600 0.072 0.000 1.099 784 E CA -1.179 55.238 56.400 0.028 0.000 0.968 784 E CB 0.478 30.177 29.700 -0.002 0.000 1.290 784 E HN 0.368 nan 8.360 nan 0.000 0.505 785 N N 1.181 119.934 118.700 0.087 0.000 2.518 785 N HA 0.018 4.760 4.740 0.003 0.000 0.283 785 N C 0.323 175.947 175.510 0.190 0.000 1.119 785 N CA -0.154 52.987 53.050 0.152 0.000 0.983 785 N CB 1.443 40.002 38.487 0.120 0.000 1.139 785 N HN 0.560 nan 8.380 nan 0.000 0.465 786 E N 0.387 120.792 120.200 0.341 0.000 2.446 786 E HA -0.417 3.935 4.350 0.003 0.000 0.248 786 E C 1.329 178.276 176.600 0.577 0.000 1.081 786 E CA 2.935 59.689 56.400 0.589 0.000 1.143 786 E CB -0.601 29.550 29.700 0.752 0.000 1.012 786 E HN 0.819 nan 8.360 nan 0.000 0.487 787 T N 0.600 115.316 114.554 0.270 0.000 2.624 787 T HA -0.264 4.088 4.350 0.003 0.000 0.266 787 T C 1.503 176.259 174.700 0.094 0.000 1.050 787 T CA 2.252 64.355 62.100 0.006 0.000 1.163 787 T CB -0.378 68.445 68.868 -0.075 0.000 0.861 787 T HN 0.162 nan 8.240 nan 0.000 0.443 788 D N 0.348 120.799 120.400 0.084 0.000 2.312 788 D HA -0.006 4.636 4.640 0.003 0.000 0.211 788 D C 1.746 178.078 176.300 0.055 0.000 0.964 788 D CA 0.621 54.649 54.000 0.047 0.000 0.877 788 D CB -0.162 40.646 40.800 0.014 0.000 0.924 788 D HN 0.567 nan 8.370 nan 0.000 0.515 789 N N -0.324 118.437 118.700 0.102 0.000 2.282 789 N HA -0.021 4.721 4.740 0.003 0.000 0.185 789 N C 1.492 177.177 175.510 0.291 0.000 1.099 789 N CA -0.163 52.916 53.050 0.049 0.000 0.878 789 N CB -0.051 38.183 38.487 -0.421 0.000 0.993 789 N HN 0.071 nan 8.380 nan 0.000 0.481 790 F N 3.079 123.080 119.950 0.085 0.000 2.087 790 F HA -0.244 4.285 4.527 0.003 0.000 0.299 790 F C 2.516 178.227 175.800 -0.149 0.000 1.100 790 F CA 1.711 59.589 58.000 -0.202 0.000 1.226 790 F CB -0.287 38.621 39.000 -0.155 0.000 0.983 790 F HN 0.214 nan 8.300 nan 0.000 0.479 791 E N -0.562 119.714 120.200 0.126 0.000 2.153 791 E HA -0.139 4.213 4.350 0.003 0.000 0.194 791 E C 1.509 178.133 176.600 0.040 0.000 0.988 791 E CA 1.467 57.892 56.400 0.042 0.000 0.811 791 E CB -0.749 28.974 29.700 0.038 0.000 0.746 791 E HN 0.257 nan 8.360 nan 0.000 0.466 792 V N 0.791 120.756 119.914 0.085 0.000 3.564 792 V HA -0.025 4.097 4.120 0.003 0.000 0.283 792 V C 0.399 176.634 176.094 0.234 0.000 1.227 792 V CA 0.991 63.355 62.300 0.107 0.000 1.217 792 V CB -1.312 30.545 31.823 0.057 0.000 0.994 792 V HN 0.378 nan 8.190 nan 0.000 0.446 793 F N -0.395 119.544 119.950 -0.018 0.000 2.958 793 F HA 0.224 4.753 4.527 0.003 0.000 0.418 793 F C 1.188 176.925 175.800 -0.105 0.000 0.961 793 F CA -0.075 57.909 58.000 -0.027 0.000 0.919 793 F CB 0.215 39.250 39.000 0.058 0.000 1.395 793 F HN 0.099 nan 8.300 nan 0.000 0.545 794 Q N 1.810 121.379 119.800 -0.385 0.000 2.476 794 Q HA 0.123 4.465 4.340 0.003 0.000 0.215 794 Q C 0.679 176.497 176.000 -0.304 0.000 0.966 794 Q CA 1.107 56.638 55.803 -0.452 0.000 0.976 794 Q CB -0.220 28.375 28.738 -0.238 0.000 0.988 794 Q HN 0.608 nan 8.270 nan 0.000 0.526 795 K N -1.766 118.478 120.400 -0.260 0.000 2.648 795 K HA 0.154 4.476 4.320 0.003 0.000 0.194 795 K C -0.077 176.467 176.600 -0.093 0.000 1.721 795 K CA -0.229 55.973 56.287 -0.143 0.000 1.183 795 K CB 0.600 33.056 32.500 -0.073 0.000 1.618 795 K HN 0.025 nan 8.250 nan 0.000 0.595 796 I N 4.623 125.166 120.570 -0.045 0.000 2.946 796 I HA -0.055 4.117 4.170 0.003 0.000 0.286 796 I C 1.166 177.336 176.117 0.087 0.000 0.964 796 I CA 1.174 62.524 61.300 0.084 0.000 2.338 796 I CB -1.678 36.477 38.000 0.259 0.000 1.482 796 I HN 0.282 nan 8.210 nan 0.000 1.017 797 I N -1.262 119.311 120.570 0.004 0.000 4.057 797 I HA 0.189 4.361 4.170 0.003 0.000 0.334 797 I C 0.236 176.374 176.117 0.036 0.000 1.308 797 I CA -0.357 60.953 61.300 0.016 0.000 1.125 797 I CB 0.018 37.987 38.000 -0.050 0.000 1.034 797 I HN 0.207 nan 8.210 nan 0.000 0.401 798 D N 0.000 120.420 120.400 0.033 0.000 6.856 798 D HA 0.000 4.642 4.640 0.003 0.000 0.175 798 D CA 0.000 54.020 54.000 0.034 0.000 0.868 798 D CB 0.000 40.811 40.800 0.018 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683