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 1s26_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 0.000 176.320 176.300 0.033 0.000 2.045 294 D CA 0.000 54.016 54.000 0.026 0.000 0.868 294 D CB 0.000 40.809 40.800 0.016 0.000 0.688 295 V N -1.915 118.028 119.914 0.048 0.000 3.302 295 V HA 0.726 4.848 4.120 0.003 0.000 0.316 295 V C 0.295 176.419 176.094 0.050 0.000 1.111 295 V CA -0.754 61.575 62.300 0.048 0.000 1.029 295 V CB 1.641 33.509 31.823 0.074 0.000 1.170 295 V HN 0.108 nan 8.190 nan 0.000 0.452 296 L N 0.425 121.680 121.223 0.053 0.000 2.332 296 L HA 0.736 5.078 4.340 0.003 0.000 0.269 296 L C -0.050 176.871 176.870 0.085 0.000 1.016 296 L CA -0.848 54.033 54.840 0.068 0.000 0.809 296 L CB 1.865 43.971 42.059 0.079 0.000 1.280 296 L HN 0.741 nan 8.230 nan 0.000 0.447 297 K N -0.530 119.929 120.400 0.099 0.000 2.522 297 K HA 0.591 4.912 4.320 0.003 0.000 0.275 297 K C -0.350 176.336 176.600 0.144 0.000 1.006 297 K CA -0.419 55.937 56.287 0.116 0.000 0.890 297 K CB 2.155 34.701 32.500 0.078 0.000 1.475 297 K HN 0.779 nan 8.250 nan 0.000 0.441 298 G N 1.262 110.159 108.800 0.162 0.000 2.707 298 G HA2 -0.304 3.658 3.960 0.003 0.000 0.279 298 G HA3 -0.304 3.658 3.960 0.003 0.000 0.279 298 G C 0.676 175.728 174.900 0.253 0.000 1.345 298 G CA 0.343 45.535 45.100 0.153 0.000 0.912 298 G HN 0.737 nan 8.290 nan 0.000 0.563 299 E N -0.346 119.977 120.200 0.205 0.000 2.277 299 E HA -0.307 4.045 4.350 0.003 0.000 0.216 299 E C 2.277 178.969 176.600 0.153 0.000 1.068 299 E CA 2.097 58.611 56.400 0.190 0.000 0.866 299 E CB -0.217 29.550 29.700 0.112 0.000 0.749 299 E HN 0.573 nan 8.360 nan 0.000 0.465 300 K N 0.659 121.136 120.400 0.129 0.000 2.057 300 K HA -0.087 4.235 4.320 0.003 0.000 0.207 300 K C 1.912 178.584 176.600 0.120 0.000 1.049 300 K CA 1.571 57.918 56.287 0.100 0.000 0.931 300 K CB -0.382 32.166 32.500 0.081 0.000 0.714 300 K HN 0.109 nan 8.250 nan 0.000 0.440 301 A N 0.502 123.433 122.820 0.185 0.000 1.872 301 A HA -0.052 4.270 4.320 0.003 0.000 0.214 301 A C 2.119 179.833 177.584 0.216 0.000 1.187 301 A CA 1.349 53.520 52.037 0.225 0.000 0.614 301 A CB -0.841 18.339 19.000 0.300 0.000 0.826 301 A HN 0.352 nan 8.150 nan 0.000 0.442 302 L N 0.315 121.695 121.223 0.262 0.000 2.089 302 L HA -0.202 4.140 4.340 0.003 0.000 0.213 302 L C 1.789 178.579 176.870 -0.133 0.000 1.079 302 L CA 2.130 56.951 54.840 -0.032 0.000 0.758 302 L CB -0.411 41.702 42.059 0.089 0.000 0.891 302 L HN 0.350 nan 8.230 nan 0.000 0.433 303 K N -0.827 119.560 120.400 -0.021 0.000 2.611 303 K HA 0.089 4.410 4.320 0.003 0.000 0.193 303 K C 1.146 177.716 176.600 -0.051 0.000 1.026 303 K CA 0.482 56.746 56.287 -0.039 0.000 1.063 303 K CB -0.115 32.386 32.500 0.002 0.000 0.839 303 K HN 0.495 nan 8.250 nan 0.000 0.505 304 A N 0.217 122.995 122.820 -0.071 0.000 2.377 304 A HA 0.001 4.322 4.320 0.003 0.000 0.209 304 A C 1.828 179.344 177.584 -0.114 0.000 1.359 304 A CA 0.029 52.033 52.037 -0.054 0.000 1.026 304 A CB 0.199 19.205 19.000 0.010 0.000 1.224 304 A HN 0.232 nan 8.150 nan 0.000 0.528 305 S N -1.320 114.219 115.700 -0.269 0.000 2.461 305 S HA 0.331 4.803 4.470 0.003 0.000 0.228 305 S C 1.731 176.102 174.600 -0.381 0.000 1.005 305 S CA 1.458 59.405 58.200 -0.422 0.000 0.942 305 S CB -0.091 62.379 63.200 -1.217 0.000 0.776 305 S HN 1.943 nan 8.310 nan 0.000 0.514 306 G N 0.572 109.174 108.800 -0.331 0.000 2.268 306 G HA2 -0.233 3.729 3.960 0.003 0.000 0.240 306 G HA3 -0.233 3.729 3.960 0.003 0.000 0.240 306 G C -0.021 174.694 174.900 -0.309 0.000 1.010 306 G CA 0.177 45.130 45.100 -0.245 0.000 0.618 306 G HN 0.500 nan 8.290 nan 0.000 0.516 307 L N 0.949 121.842 121.223 -0.551 0.000 2.492 307 L HA 0.439 4.781 4.340 0.003 0.000 0.280 307 L C 1.076 177.717 176.870 -0.382 0.000 1.240 307 L CA 0.234 54.678 54.840 -0.661 0.000 0.831 307 L CB 0.884 42.315 42.059 -1.048 0.000 1.100 307 L HN 0.077 nan 8.230 nan 0.000 0.505 308 V N 4.561 124.330 119.914 -0.242 0.000 2.364 308 V HA 0.189 4.310 4.120 0.003 0.000 0.272 308 V C -1.282 174.824 176.094 0.020 0.000 1.036 308 V CA -1.148 61.132 62.300 -0.033 0.000 0.880 308 V CB 1.024 32.922 31.823 0.125 0.000 0.991 308 V HN 0.749 nan 8.190 nan 0.000 0.460 309 P HA -0.273 nan 4.420 nan 0.000 0.219 309 P C 1.213 178.518 177.300 0.008 0.000 1.159 309 P CA 1.715 64.819 63.100 0.007 0.000 0.944 309 P CB 0.391 32.108 31.700 0.028 0.000 0.792 310 E N -1.502 118.680 120.200 -0.028 0.000 2.273 310 E HA -0.207 4.144 4.350 0.003 0.000 0.198 310 E C 1.939 178.376 176.600 -0.272 0.000 1.002 310 E CA 1.389 57.706 56.400 -0.138 0.000 0.828 310 E CB -0.897 28.681 29.700 -0.204 0.000 0.747 310 E HN 0.598 nan 8.360 nan 0.000 0.491 311 H N -0.867 118.065 119.070 -0.231 0.000 2.418 311 H HA 0.313 4.870 4.556 0.002 0.000 0.300 311 H C 1.913 176.790 175.328 -0.752 0.000 1.041 311 H CA 0.912 56.656 56.048 -0.506 0.000 1.364 311 H CB -0.218 29.268 29.762 -0.460 0.000 1.439 311 H HN 0.197 nan 8.280 nan 0.000 0.540 312 A N 1.215 123.872 122.820 -0.273 0.000 1.865 312 A HA -0.221 4.101 4.320 0.003 0.000 0.217 312 A C 1.725 179.464 177.584 0.259 0.000 1.191 312 A CA 2.102 54.087 52.037 -0.087 0.000 0.623 312 A CB -0.491 18.383 19.000 -0.210 0.000 0.826 312 A HN 0.308 nan 8.150 nan 0.000 0.444 313 D N 0.122 120.667 120.400 0.242 0.000 2.088 313 D HA -0.104 4.537 4.640 0.003 0.000 0.191 313 D C 2.170 178.575 176.300 0.176 0.000 0.992 313 D CA 1.843 56.002 54.000 0.263 0.000 0.831 313 D CB -0.720 40.161 40.800 0.135 0.000 0.973 313 D HN 0.407 nan 8.370 nan 0.000 0.447 314 A N -0.190 122.653 122.820 0.039 0.000 2.194 314 A HA -0.169 4.152 4.320 0.003 0.000 0.220 314 A C 2.023 179.736 177.584 0.215 0.000 1.162 314 A CA 0.891 52.957 52.037 0.049 0.000 0.674 314 A CB -1.080 17.887 19.000 -0.054 0.000 0.789 314 A HN 0.281 nan 8.150 nan 0.000 0.470 315 F N -0.580 119.477 119.950 0.178 0.000 2.473 315 F HA -0.054 4.475 4.527 0.003 0.000 0.294 315 F C 2.241 178.155 175.800 0.189 0.000 1.103 315 F CA 0.553 58.671 58.000 0.197 0.000 1.442 315 F CB 0.040 39.188 39.000 0.248 0.000 1.097 315 F HN 0.182 nan 8.300 nan 0.000 0.547 316 K N 1.086 121.723 120.400 0.395 0.000 2.044 316 K HA -0.231 4.091 4.320 0.003 0.000 0.210 316 K C 1.734 178.426 176.600 0.153 0.000 1.049 316 K CA 1.685 58.116 56.287 0.240 0.000 0.927 316 K CB -0.237 32.349 32.500 0.144 0.000 0.713 316 K HN 0.198 nan 8.250 nan 0.000 0.443 317 K N 0.676 121.162 120.400 0.143 0.000 2.000 317 K HA -0.205 4.116 4.320 0.003 0.000 0.218 317 K C 2.068 178.721 176.600 0.089 0.000 1.053 317 K CA 2.013 58.356 56.287 0.093 0.000 0.946 317 K CB -0.443 32.105 32.500 0.079 0.000 0.723 317 K HN 0.013 nan 8.250 nan 0.000 0.446 318 I N 1.210 121.854 120.570 0.124 0.000 2.335 318 I HA -0.249 3.923 4.170 0.003 0.000 0.251 318 I C 2.348 178.505 176.117 0.068 0.000 1.129 318 I CA 1.371 62.727 61.300 0.092 0.000 1.402 318 I CB -0.649 37.416 38.000 0.109 0.000 1.069 318 I HN 0.203 nan 8.210 nan 0.000 0.424 319 A N 1.259 124.127 122.820 0.080 0.000 1.898 319 A HA -0.203 4.118 4.320 0.003 0.000 0.216 319 A C 2.460 180.055 177.584 0.019 0.000 1.181 319 A CA 1.881 53.944 52.037 0.043 0.000 0.620 319 A CB -0.558 18.477 19.000 0.059 0.000 0.819 319 A HN 0.536 nan 8.150 nan 0.000 0.442 320 R N -0.577 119.938 120.500 0.026 0.000 2.052 320 R HA 0.039 4.380 4.340 0.003 0.000 0.226 320 R C 1.898 178.208 176.300 0.016 0.000 1.145 320 R CA 1.204 57.310 56.100 0.010 0.000 0.952 320 R CB -0.777 29.529 30.300 0.009 0.000 0.847 320 R HN 0.452 nan 8.270 nan 0.000 0.431 321 E N 0.967 121.181 120.200 0.023 0.000 2.136 321 E HA -0.199 4.153 4.350 0.003 0.000 0.208 321 E C 1.537 178.148 176.600 0.018 0.000 1.035 321 E CA 2.058 58.470 56.400 0.019 0.000 0.838 321 E CB -0.125 29.589 29.700 0.023 0.000 0.748 321 E HN 0.473 nan 8.360 nan 0.000 0.459 322 L N 0.360 121.600 121.223 0.028 0.000 2.685 322 L HA 0.170 4.512 4.340 0.003 0.000 0.233 322 L C 0.408 177.299 176.870 0.035 0.000 1.173 322 L CA -0.363 54.495 54.840 0.030 0.000 0.961 322 L CB -0.752 41.338 42.059 0.051 0.000 1.217 322 L HN 0.154 nan 8.230 nan 0.000 0.478 323 N N 2.682 121.404 118.700 0.036 0.000 2.676 323 N HA -0.184 4.558 4.740 0.003 0.000 0.290 323 N C -0.591 175.005 175.510 0.143 0.000 1.109 323 N CA 0.796 53.888 53.050 0.069 0.000 0.779 323 N CB -0.049 38.467 38.487 0.048 0.000 0.947 323 N HN 0.587 nan 8.380 nan 0.000 0.566 324 T N -0.201 114.413 114.554 0.100 0.000 2.982 324 T HA 0.316 4.668 4.350 0.003 0.000 0.321 324 T C -0.779 173.946 174.700 0.042 0.000 1.229 324 T CA -0.782 61.411 62.100 0.155 0.000 1.044 324 T CB 0.823 69.785 68.868 0.157 0.000 1.184 324 T HN 0.188 nan 8.240 nan 0.000 0.477 325 Y N 1.574 121.894 120.300 0.033 0.000 2.335 325 Y HA 0.572 5.124 4.550 0.002 0.000 0.331 325 Y C 0.531 176.422 175.900 -0.015 0.000 1.094 325 Y CA -0.811 57.285 58.100 -0.008 0.000 1.253 325 Y CB 0.814 39.258 38.460 -0.027 0.000 1.203 325 Y HN 0.542 nan 8.280 nan 0.000 0.508 326 I N 5.763 126.367 120.570 0.057 0.000 2.382 326 I HA 0.244 4.415 4.170 0.003 0.000 0.285 326 I C -1.318 174.704 176.117 -0.159 0.000 1.007 326 I CA -0.702 60.526 61.300 -0.120 0.000 1.142 326 I CB 0.940 38.814 38.000 -0.210 0.000 1.289 326 I HN 0.298 nan 8.210 nan 0.000 0.453 327 L N 7.122 128.237 121.223 -0.181 0.000 2.313 327 L HA 0.531 4.872 4.340 0.003 0.000 0.283 327 L C -0.652 176.128 176.870 -0.149 0.000 1.013 327 L CA -0.027 54.782 54.840 -0.053 0.000 0.816 327 L CB 1.041 43.220 42.059 0.200 0.000 1.236 327 L HN 0.297 nan 8.230 nan 0.000 0.419 328 F N 1.823 121.871 119.950 0.163 0.000 2.492 328 F HA 0.608 5.137 4.527 0.003 0.000 0.327 328 F C 0.878 176.772 175.800 0.157 0.000 1.079 328 F CA -0.819 57.272 58.000 0.152 0.000 0.967 328 F CB 1.430 40.493 39.000 0.104 0.000 1.169 328 F HN 0.353 nan 8.300 nan 0.000 0.472 329 R N 1.637 122.371 120.500 0.390 0.000 2.652 329 R HA 0.347 4.689 4.340 0.003 0.000 0.272 329 R C -2.321 174.089 176.300 0.184 0.000 1.162 329 R CA -1.439 54.818 56.100 0.263 0.000 1.199 329 R CB -0.119 30.345 30.300 0.273 0.000 1.166 329 R HN 0.274 nan 8.270 nan 0.000 0.597 330 P HA 0.056 nan 4.420 nan 0.000 0.272 330 P C -0.932 176.387 177.300 0.031 0.000 1.254 330 P CA -0.114 63.015 63.100 0.049 0.000 0.795 330 P CB 0.517 32.241 31.700 0.041 0.000 1.022 331 V N 0.671 120.569 119.914 -0.027 0.000 2.612 331 V HA 0.208 4.329 4.120 0.003 0.000 0.301 331 V C -0.036 176.035 176.094 -0.039 0.000 1.059 331 V CA -0.816 61.468 62.300 -0.026 0.000 0.886 331 V CB 1.362 33.144 31.823 -0.068 0.000 1.007 331 V HN 0.551 nan 8.190 nan 0.000 0.426 332 N N 4.158 122.845 118.700 -0.022 0.000 2.347 332 N HA -0.057 4.685 4.740 0.003 0.000 0.278 332 N C 1.236 176.712 175.510 -0.056 0.000 1.367 332 N CA 0.036 53.068 53.050 -0.031 0.000 0.898 332 N CB 0.467 38.935 38.487 -0.032 0.000 1.203 332 N HN 0.603 nan 8.380 nan 0.000 0.491 333 K N 2.988 123.357 120.400 -0.051 0.000 2.103 333 K HA -0.119 4.203 4.320 0.003 0.000 0.207 333 K C 1.136 177.695 176.600 -0.068 0.000 1.048 333 K CA 0.935 57.184 56.287 -0.063 0.000 0.930 333 K CB 0.053 32.524 32.500 -0.047 0.000 0.716 333 K HN 0.623 nan 8.250 nan 0.000 0.444 334 L N 0.086 121.272 121.223 -0.062 0.000 2.622 334 L HA -0.026 4.315 4.340 0.003 0.000 0.233 334 L C 1.774 178.563 176.870 -0.136 0.000 1.156 334 L CA 0.902 55.692 54.840 -0.084 0.000 0.866 334 L CB -1.097 40.920 42.059 -0.070 0.000 0.980 334 L HN 0.144 nan 8.230 nan 0.000 0.448 335 A N -1.109 121.632 122.820 -0.132 0.000 2.108 335 A HA -0.024 4.297 4.320 0.003 0.000 0.206 335 A C 2.280 179.770 177.584 -0.156 0.000 1.212 335 A CA 0.940 52.872 52.037 -0.174 0.000 0.843 335 A CB -0.134 18.776 19.000 -0.150 0.000 0.902 335 A HN 0.309 nan 8.150 nan 0.000 0.477 336 T N 0.285 114.767 114.554 -0.121 0.000 2.720 336 T HA -0.192 4.160 4.350 0.003 0.000 0.268 336 T C 1.860 176.502 174.700 -0.097 0.000 1.037 336 T CA 2.095 64.129 62.100 -0.110 0.000 1.144 336 T CB -0.525 68.282 68.868 -0.102 0.000 0.864 336 T HN 0.388 nan 8.240 nan 0.000 0.444 337 N N 0.952 119.600 118.700 -0.087 0.000 2.069 337 N HA 0.004 4.745 4.740 0.003 0.000 0.191 337 N C 1.966 177.435 175.510 -0.067 0.000 1.031 337 N CA 1.274 54.286 53.050 -0.063 0.000 0.852 337 N CB -0.605 37.845 38.487 -0.061 0.000 1.018 337 N HN 0.451 nan 8.380 nan 0.000 0.423 338 L N 0.554 121.704 121.223 -0.122 0.000 2.017 338 L HA -0.139 4.203 4.340 0.003 0.000 0.208 338 L C 2.200 179.028 176.870 -0.069 0.000 1.073 338 L CA 0.933 55.693 54.840 -0.133 0.000 0.745 338 L CB -0.487 41.396 42.059 -0.293 0.000 0.894 338 L HN 0.150 nan 8.230 nan 0.000 0.432 339 I N 0.090 120.594 120.570 -0.110 0.000 2.127 339 I HA -0.359 3.813 4.170 0.003 0.000 0.241 339 I C 2.740 178.865 176.117 0.014 0.000 1.075 339 I CA 1.591 62.823 61.300 -0.114 0.000 1.334 339 I CB -0.537 37.266 38.000 -0.328 0.000 1.040 339 I HN 0.322 nan 8.210 nan 0.000 0.405 340 K N 1.217 121.620 120.400 0.004 0.000 2.127 340 K HA -0.235 4.086 4.320 0.003 0.000 0.208 340 K C 1.725 178.433 176.600 0.179 0.000 1.047 340 K CA 1.979 58.358 56.287 0.153 0.000 0.927 340 K CB -0.158 32.400 32.500 0.097 0.000 0.716 340 K HN 0.365 nan 8.250 nan 0.000 0.450 341 S N -0.907 114.853 115.700 0.101 0.000 2.767 341 S HA 0.209 4.680 4.470 0.003 0.000 0.253 341 S C 0.946 175.589 174.600 0.070 0.000 1.082 341 S CA 0.302 58.547 58.200 0.074 0.000 1.148 341 S CB -0.064 63.154 63.200 0.030 0.000 0.808 341 S HN 0.608 nan 8.310 nan 0.000 0.466 342 G N 0.175 109.058 108.800 0.139 0.000 2.304 342 G HA2 -0.313 3.648 3.960 0.003 0.000 0.252 342 G HA3 -0.313 3.648 3.960 0.003 0.000 0.252 342 G C 0.245 175.132 174.900 -0.022 0.000 1.014 342 G CA 0.023 45.098 45.100 -0.043 0.000 0.619 342 G HN 0.950 nan 8.290 nan 0.000 0.525 343 V N 1.906 121.863 119.914 0.071 0.000 2.953 343 V HA 0.338 4.460 4.120 0.003 0.000 0.304 343 V C 1.422 177.577 176.094 0.101 0.000 1.138 343 V CA 0.524 62.863 62.300 0.065 0.000 1.266 343 V CB 0.533 32.388 31.823 0.052 0.000 0.923 343 V HN 1.361 nan 8.190 nan 0.000 0.505 344 A N 3.893 126.752 122.820 0.065 0.000 2.313 344 A HA 0.635 4.957 4.320 0.003 0.000 0.261 344 A C 0.515 178.131 177.584 0.053 0.000 1.090 344 A CA 0.257 52.340 52.037 0.077 0.000 0.807 344 A CB 0.359 19.380 19.000 0.034 0.000 1.055 344 A HN 1.156 nan 8.150 nan 0.000 0.492 345 T N -0.843 113.733 114.554 0.036 0.000 2.856 345 T HA 0.573 4.924 4.350 0.003 0.000 0.283 345 T C -0.329 174.370 174.700 -0.001 0.000 1.008 345 T CA -0.920 61.166 62.100 -0.022 0.000 0.997 345 T CB 1.166 69.970 68.868 -0.106 0.000 0.992 345 T HN 0.832 nan 8.240 nan 0.000 0.454 346 K N 1.898 122.298 120.400 0.001 0.000 2.270 346 K HA 0.567 4.889 4.320 0.003 0.000 0.276 346 K C 0.391 177.011 176.600 0.032 0.000 1.023 346 K CA -0.693 55.599 56.287 0.008 0.000 0.955 346 K CB 0.583 33.088 32.500 0.007 0.000 0.975 346 K HN 0.759 nan 8.250 nan 0.000 0.471 347 G N 1.640 110.444 108.800 0.006 0.000 2.642 347 G HA2 0.254 4.216 3.960 0.003 0.000 0.291 347 G HA3 0.254 4.216 3.960 0.003 0.000 0.291 347 G C 0.560 175.434 174.900 -0.043 0.000 1.345 347 G CA -1.125 43.995 45.100 0.033 0.000 1.043 347 G HN 0.620 nan 8.290 nan 0.000 0.528 348 L N 0.762 121.944 121.223 -0.068 0.000 2.642 348 L HA -0.043 4.298 4.340 0.003 0.000 0.236 348 L C 1.768 178.448 176.870 -0.317 0.000 1.169 348 L CA 0.520 55.272 54.840 -0.146 0.000 0.851 348 L CB -0.346 41.651 42.059 -0.105 0.000 0.968 348 L HN 0.602 nan 8.230 nan 0.000 0.453 349 N N -0.617 117.900 118.700 -0.305 0.000 2.268 349 N HA 0.014 4.756 4.740 0.003 0.000 0.204 349 N C -0.276 175.002 175.510 -0.386 0.000 1.124 349 N CA 0.113 52.914 53.050 -0.415 0.000 0.838 349 N CB 0.509 38.656 38.487 -0.566 0.000 0.994 349 N HN 0.015 nan 8.380 nan 0.000 0.489 350 V N 1.039 120.729 119.914 -0.373 0.000 2.555 350 V HA 0.163 4.285 4.120 0.003 0.000 0.283 350 V C -0.702 175.294 176.094 -0.164 0.000 1.020 350 V CA -0.656 61.507 62.300 -0.228 0.000 0.883 350 V CB 0.880 32.642 31.823 -0.103 0.000 1.030 350 V HN 0.285 nan 8.190 nan 0.000 0.448 351 H N 2.587 121.624 119.070 -0.055 0.000 2.550 351 H HA 0.428 4.985 4.556 0.002 0.000 0.304 351 H C 1.108 176.404 175.328 -0.053 0.000 1.086 351 H CA 0.050 56.056 56.048 -0.071 0.000 1.089 351 H CB 0.913 30.607 29.762 -0.113 0.000 1.528 351 H HN 0.710 nan 8.280 nan 0.000 0.539 352 G N 0.600 109.434 108.800 0.058 0.000 2.420 352 G HA2 0.266 4.227 3.960 0.003 0.000 0.284 352 G HA3 0.266 4.227 3.960 0.003 0.000 0.284 352 G C -0.349 174.572 174.900 0.035 0.000 1.177 352 G CA -0.648 44.469 45.100 0.029 0.000 0.841 352 G HN 0.074 nan 8.290 nan 0.000 0.527 353 K N 0.512 120.929 120.400 0.028 0.000 2.174 353 K HA 0.395 4.717 4.320 0.003 0.000 0.275 353 K C 0.962 177.582 176.600 0.032 0.000 1.015 353 K CA -0.285 56.023 56.287 0.036 0.000 0.933 353 K CB 1.253 33.780 32.500 0.044 0.000 1.025 353 K HN 0.634 nan 8.250 nan 0.000 0.463 354 S N 0.480 116.197 115.700 0.029 0.000 2.617 354 S HA 0.291 4.763 4.470 0.003 0.000 0.259 354 S C 0.232 174.841 174.600 0.014 0.000 1.301 354 S CA -0.708 57.499 58.200 0.011 0.000 0.984 354 S CB 1.102 64.298 63.200 -0.006 0.000 0.954 354 S HN 0.436 nan 8.310 nan 0.000 0.572 355 S N -0.352 115.333 115.700 -0.025 0.000 2.568 355 S HA 0.533 5.005 4.470 0.003 0.000 0.302 355 S C -1.011 173.577 174.600 -0.021 0.000 1.082 355 S CA -0.465 57.710 58.200 -0.040 0.000 1.009 355 S CB 1.131 64.209 63.200 -0.203 0.000 1.069 355 S HN 0.844 nan 8.310 nan 0.000 0.500 356 D N 1.650 122.105 120.400 0.091 0.000 2.620 356 D HA 0.229 4.871 4.640 0.003 0.000 0.260 356 D C -0.032 176.396 176.300 0.214 0.000 1.367 356 D CA -0.423 53.641 54.000 0.106 0.000 0.805 356 D CB -0.223 40.647 40.800 0.117 0.000 1.096 356 D HN 0.568 nan 8.370 nan 0.000 0.488 357 W N -0.262 121.022 121.300 -0.027 0.000 3.025 357 W HA 0.569 5.231 4.660 0.003 0.000 0.343 357 W C 0.281 176.749 176.519 -0.085 0.000 1.246 357 W CA -0.757 56.572 57.345 -0.028 0.000 1.178 357 W CB 0.431 29.901 29.460 0.017 0.000 1.463 357 W HN 0.264 nan 8.180 nan 0.000 0.578 358 G N 1.359 110.192 108.800 0.055 0.000 2.682 358 G HA2 -0.292 3.669 3.960 0.003 0.000 0.256 358 G HA3 -0.292 3.669 3.960 0.003 0.000 0.256 358 G C -1.704 172.894 174.900 -0.504 0.000 1.333 358 G CA 0.234 45.104 45.100 -0.383 0.000 0.904 358 G HN 0.429 nan 8.290 nan 0.000 0.569 359 P HA -0.027 nan 4.420 nan 0.000 0.215 359 P C 1.952 179.048 177.300 -0.341 0.000 1.153 359 P CA 1.591 64.400 63.100 -0.485 0.000 0.853 359 P CB -0.071 31.274 31.700 -0.591 0.000 0.788 360 V N -0.711 118.933 119.914 -0.450 0.000 3.444 360 V HA 0.105 4.226 4.120 0.003 0.000 0.271 360 V C 0.807 176.829 176.094 -0.120 0.000 1.188 360 V CA 0.437 62.597 62.300 -0.235 0.000 1.168 360 V CB -1.824 29.797 31.823 -0.336 0.000 0.810 360 V HN 0.052 nan 8.190 nan 0.000 0.500 361 A N 0.262 122.942 122.820 -0.233 0.000 2.572 361 A HA 0.376 4.698 4.320 0.003 0.000 0.256 361 A C 1.679 179.141 177.584 -0.203 0.000 1.041 361 A CA 0.981 52.906 52.037 -0.187 0.000 0.790 361 A CB -1.052 17.858 19.000 -0.149 0.000 0.947 361 A HN 1.732 nan 8.150 nan 0.000 0.518 362 G N 1.594 110.266 108.800 -0.213 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 0.160 174.827 174.900 -0.387 0.000 1.009 362 G CA 0.314 45.211 45.100 -0.338 0.000 0.625 362 G HN 0.822 nan 8.290 nan 0.000 0.501 363 Y N 0.474 120.710 120.300 -0.107 0.000 2.496 363 Y HA 0.710 5.262 4.550 0.003 0.000 0.325 363 Y C 0.920 176.771 175.900 -0.082 0.000 1.271 363 Y CA -1.235 56.810 58.100 -0.092 0.000 1.368 363 Y CB 0.783 39.179 38.460 -0.106 0.000 1.415 363 Y HN -0.022 nan 8.280 nan 0.000 0.527 364 I N 3.212 123.863 120.570 0.135 0.000 2.313 364 I HA 0.255 4.427 4.170 0.003 0.000 0.286 364 I C -2.637 173.508 176.117 0.046 0.000 1.091 364 I CA -3.023 58.313 61.300 0.060 0.000 1.216 364 I CB -0.301 37.731 38.000 0.055 0.000 1.434 364 I HN 0.187 nan 8.210 nan 0.000 0.487 365 P HA -0.004 nan 4.420 nan 0.000 0.266 365 P C 0.759 178.086 177.300 0.044 0.000 1.195 365 P CA 0.033 63.121 63.100 -0.019 0.000 0.768 365 P CB 0.751 32.392 31.700 -0.098 0.000 0.838 366 F N 2.409 122.326 119.950 -0.056 0.000 2.084 366 F HA -0.096 4.433 4.527 0.002 0.000 0.296 366 F C 0.949 176.750 175.800 0.001 0.000 1.111 366 F CA 1.227 59.212 58.000 -0.024 0.000 1.224 366 F CB -0.395 38.590 39.000 -0.025 0.000 0.991 366 F HN 0.210 nan 8.300 nan 0.000 0.471 367 D N 1.264 121.656 120.400 -0.013 0.000 2.398 367 D HA -0.022 4.619 4.640 0.003 0.000 0.250 367 D C 1.046 177.331 176.300 -0.025 0.000 1.287 367 D CA 0.135 54.111 54.000 -0.039 0.000 0.992 367 D CB 0.413 41.294 40.800 0.135 0.000 1.071 367 D HN 0.285 nan 8.370 nan 0.000 0.514 368 Q N 2.195 121.960 119.800 -0.058 0.000 2.449 368 Q HA -0.194 4.147 4.340 0.003 0.000 0.214 368 Q C 0.746 176.819 176.000 0.122 0.000 0.986 368 Q CA 0.873 56.684 55.803 0.014 0.000 0.893 368 Q CB -0.010 28.726 28.738 -0.003 0.000 0.940 368 Q HN 0.596 nan 8.270 nan 0.000 0.477 369 D N -0.336 120.175 120.400 0.184 0.000 2.363 369 D HA -0.025 4.617 4.640 0.003 0.000 0.226 369 D C 1.128 177.661 176.300 0.387 0.000 1.020 369 D CA 0.288 54.503 54.000 0.358 0.000 0.892 369 D CB 0.124 41.207 40.800 0.472 0.000 0.900 369 D HN 0.189 nan 8.370 nan 0.000 0.531 370 L N -0.113 121.193 121.223 0.137 0.000 2.607 370 L HA 0.180 4.521 4.340 0.003 0.000 0.228 370 L C 1.074 177.904 176.870 -0.067 0.000 1.123 370 L CA -0.192 54.601 54.840 -0.079 0.000 0.890 370 L CB -0.054 41.777 42.059 -0.380 0.000 1.103 370 L HN 0.033 nan 8.230 nan 0.000 0.468 371 S N -0.601 115.192 115.700 0.155 0.000 2.623 371 S HA 0.128 4.600 4.470 0.003 0.000 0.278 371 S C 1.226 176.050 174.600 0.374 0.000 1.148 371 S CA -0.600 57.691 58.200 0.153 0.000 1.028 371 S CB 0.773 64.034 63.200 0.101 0.000 1.145 371 S HN 0.285 nan 8.310 nan 0.000 0.523 372 K N 0.031 120.586 120.400 0.258 0.000 2.280 372 K HA -0.004 4.318 4.320 0.003 0.000 0.202 372 K C 0.747 177.486 176.600 0.233 0.000 1.047 372 K CA 0.800 57.252 56.287 0.274 0.000 0.942 372 K CB -0.264 32.332 32.500 0.160 0.000 0.739 372 K HN 0.231 nan 8.250 nan 0.000 0.457 373 K N 1.629 122.153 120.400 0.207 0.000 2.546 373 K HA -0.013 4.309 4.320 0.003 0.000 0.198 373 K C -0.253 176.472 176.600 0.209 0.000 1.028 373 K CA -0.011 56.372 56.287 0.159 0.000 1.150 373 K CB -0.910 31.657 32.500 0.111 0.000 0.876 373 K HN 0.354 nan 8.250 nan 0.000 0.508 374 H N 0.744 119.939 119.070 0.209 0.000 3.192 374 H HA 0.102 4.660 4.556 0.003 0.000 0.295 374 H C 1.350 176.731 175.328 0.088 0.000 0.943 374 H CA 1.677 57.857 56.048 0.221 0.000 1.416 374 H CB -0.031 29.847 29.762 0.193 0.000 1.434 374 H HN 0.490 nan 8.280 nan 0.000 0.565 375 G N 3.877 112.526 108.800 -0.251 0.000 2.493 375 G HA2 -0.223 3.738 3.960 0.003 0.000 0.206 375 G HA3 -0.223 3.738 3.960 0.003 0.000 0.206 375 G C -0.211 174.634 174.900 -0.092 0.000 1.109 375 G CA 0.042 44.968 45.100 -0.290 0.000 0.689 375 G HN 0.701 nan 8.290 nan 0.000 0.516 376 Q N 1.267 121.056 119.800 -0.017 0.000 2.377 376 Q HA 0.604 4.945 4.340 0.003 0.000 0.249 376 Q C 1.065 177.073 176.000 0.013 0.000 1.005 376 Q CA 0.117 55.915 55.803 -0.008 0.000 0.912 376 Q CB 1.687 30.425 28.738 0.001 0.000 1.223 376 Q HN 0.574 nan 8.270 nan 0.000 0.459 377 Q N 2.950 122.754 119.800 0.007 0.000 2.118 377 Q HA -0.259 4.083 4.340 0.003 0.000 0.211 377 Q C 1.194 177.209 176.000 0.025 0.000 0.998 377 Q CA 1.610 57.426 55.803 0.022 0.000 0.872 377 Q CB 0.116 28.861 28.738 0.012 0.000 0.925 377 Q HN 0.690 nan 8.270 nan 0.000 0.414 378 L N -0.212 121.022 121.223 0.017 0.000 2.141 378 L HA -0.097 4.245 4.340 0.003 0.000 0.209 378 L C 2.402 179.284 176.870 0.021 0.000 1.094 378 L CA 1.563 56.414 54.840 0.018 0.000 0.763 378 L CB -1.551 40.516 42.059 0.014 0.000 0.908 378 L HN 0.382 nan 8.230 nan 0.000 0.437 379 A N -0.335 122.499 122.820 0.024 0.000 1.858 379 A HA -0.169 4.153 4.320 0.003 0.000 0.216 379 A C 2.399 180.004 177.584 0.035 0.000 1.190 379 A CA 1.925 53.979 52.037 0.030 0.000 0.617 379 A CB -0.854 18.168 19.000 0.036 0.000 0.827 379 A HN 0.190 nan 8.150 nan 0.000 0.443 380 V N 0.222 120.167 119.914 0.052 0.000 2.252 380 V HA -0.335 3.786 4.120 0.003 0.000 0.249 380 V C 2.481 178.590 176.094 0.024 0.000 1.056 380 V CA 2.538 64.873 62.300 0.059 0.000 1.022 380 V CB -0.999 30.882 31.823 0.096 0.000 0.641 380 V HN 0.664 nan 8.190 nan 0.000 0.445 381 E N -0.162 120.051 120.200 0.023 0.000 2.085 381 E HA -0.307 4.044 4.350 0.003 0.000 0.194 381 E C 2.231 178.828 176.600 -0.005 0.000 0.994 381 E CA 1.556 57.961 56.400 0.007 0.000 0.801 381 E CB -0.214 29.494 29.700 0.015 0.000 0.743 381 E HN 0.404 nan 8.360 nan 0.000 0.453 382 K N 0.859 121.259 120.400 -0.000 0.000 2.103 382 K HA -0.120 4.202 4.320 0.003 0.000 0.207 382 K C 1.864 178.451 176.600 -0.022 0.000 1.048 382 K CA 1.728 58.010 56.287 -0.009 0.000 0.930 382 K CB -0.742 31.754 32.500 -0.007 0.000 0.716 382 K HN 0.158 nan 8.250 nan 0.000 0.444 383 G N 0.487 109.274 108.800 -0.021 0.000 2.404 383 G HA2 -0.246 3.716 3.960 0.003 0.000 0.214 383 G HA3 -0.246 3.716 3.960 0.003 0.000 0.214 383 G C 1.369 176.223 174.900 -0.077 0.000 1.189 383 G CA 0.626 45.706 45.100 -0.034 0.000 0.789 383 G HN 0.331 nan 8.290 nan 0.000 0.533 384 N N 0.493 119.129 118.700 -0.105 0.000 2.060 384 N HA -0.151 4.590 4.740 0.003 0.000 0.195 384 N C 2.075 177.502 175.510 -0.138 0.000 1.028 384 N CA 1.311 54.245 53.050 -0.193 0.000 0.861 384 N CB -0.637 37.761 38.487 -0.149 0.000 1.029 384 N HN 0.283 nan 8.380 nan 0.000 0.428 385 L N 1.754 122.938 121.223 -0.064 0.000 2.083 385 L HA -0.101 4.241 4.340 0.003 0.000 0.209 385 L C 1.998 178.857 176.870 -0.017 0.000 1.083 385 L CA 1.718 56.541 54.840 -0.028 0.000 0.752 385 L CB -0.409 41.644 42.059 -0.009 0.000 0.899 385 L HN 0.039 nan 8.230 nan 0.000 0.433 386 E N -0.120 120.067 120.200 -0.022 0.000 2.077 386 E HA -0.180 4.172 4.350 0.003 0.000 0.193 386 E C 2.030 178.631 176.600 0.002 0.000 0.989 386 E CA 1.018 57.419 56.400 0.001 0.000 0.800 386 E CB -0.357 29.352 29.700 0.014 0.000 0.746 386 E HN 0.560 nan 8.360 nan 0.000 0.452 387 N N 1.017 119.697 118.700 -0.033 0.000 2.106 387 N HA -0.105 4.636 4.740 0.003 0.000 0.188 387 N C 1.700 177.278 175.510 0.113 0.000 1.029 387 N CA 0.972 54.025 53.050 0.006 0.000 0.848 387 N CB -0.170 38.232 38.487 -0.141 0.000 1.007 387 N HN 0.157 nan 8.380 nan 0.000 0.423 388 K N 0.964 121.408 120.400 0.074 0.000 2.074 388 K HA -0.125 4.197 4.320 0.003 0.000 0.209 388 K C 1.971 178.638 176.600 0.113 0.000 1.048 388 K CA 1.107 57.491 56.287 0.162 0.000 0.926 388 K CB -0.068 32.492 32.500 0.101 0.000 0.713 388 K HN 0.147 nan 8.250 nan 0.000 0.444 389 K N 0.597 121.038 120.400 0.069 0.000 2.097 389 K HA -0.106 4.215 4.320 0.003 0.000 0.206 389 K C 2.209 178.861 176.600 0.086 0.000 1.049 389 K CA 1.414 57.736 56.287 0.057 0.000 0.933 389 K CB 0.067 32.591 32.500 0.041 0.000 0.717 389 K HN 0.034 nan 8.250 nan 0.000 0.442 390 S N 1.156 116.916 115.700 0.101 0.000 2.348 390 S HA -0.129 4.343 4.470 0.003 0.000 0.221 390 S C 1.888 176.577 174.600 0.149 0.000 1.033 390 S CA 1.178 59.462 58.200 0.139 0.000 1.010 390 S CB -0.214 63.024 63.200 0.064 0.000 0.891 390 S HN 0.251 nan 8.310 nan 0.000 0.442 391 I N 1.496 122.139 120.570 0.122 0.000 2.248 391 I HA -0.249 3.923 4.170 0.003 0.000 0.248 391 I C 2.825 178.978 176.117 0.060 0.000 1.107 391 I CA 1.736 63.089 61.300 0.089 0.000 1.373 391 I CB -0.483 37.573 38.000 0.093 0.000 1.055 391 I HN 0.508 nan 8.210 nan 0.000 0.418 392 T N -2.662 111.923 114.554 0.052 0.000 2.939 392 T HA -0.027 4.325 4.350 0.003 0.000 0.254 392 T C 1.532 176.213 174.700 -0.032 0.000 1.041 392 T CA 0.445 62.554 62.100 0.014 0.000 1.142 392 T CB -0.315 68.562 68.868 0.016 0.000 0.874 392 T HN 0.346 nan 8.240 nan 0.000 0.452 393 E N 0.653 120.816 120.200 -0.063 0.000 2.478 393 E HA -0.039 4.312 4.350 0.003 0.000 0.198 393 E C 0.371 176.682 176.600 -0.483 0.000 1.046 393 E CA 0.541 56.805 56.400 -0.226 0.000 0.870 393 E CB -0.011 29.551 29.700 -0.230 0.000 0.818 393 E HN 0.663 nan 8.360 nan 0.000 0.527 394 H N 0.513 119.578 119.070 -0.009 0.000 2.674 394 H HA 0.164 4.722 4.556 0.002 0.000 0.235 394 H C -0.478 174.843 175.328 -0.012 0.000 1.330 394 H CA -0.412 55.628 56.048 -0.013 0.000 1.052 394 H CB 0.163 29.912 29.762 -0.021 0.000 1.954 394 H HN 0.031 nan 8.280 nan 0.000 0.566 395 E N 0.304 120.525 120.200 0.034 0.000 2.568 395 E HA 0.072 4.423 4.350 0.003 0.000 0.262 395 E C 1.463 178.081 176.600 0.029 0.000 0.961 395 E CA 1.546 57.958 56.400 0.021 0.000 0.945 395 E CB 0.179 29.877 29.700 -0.003 0.000 0.924 395 E HN 0.718 nan 8.360 nan 0.000 0.467 396 G N 4.306 113.117 108.800 0.019 0.000 2.377 396 G HA2 -0.374 3.588 3.960 0.003 0.000 0.250 396 G HA3 -0.374 3.588 3.960 0.003 0.000 0.250 396 G C 0.983 175.896 174.900 0.022 0.000 1.039 396 G CA 0.655 45.763 45.100 0.013 0.000 0.625 396 G HN 0.566 nan 8.290 nan 0.000 0.526 397 E N -0.016 120.213 120.200 0.049 0.000 2.014 397 E HA 0.237 4.588 4.350 0.003 0.000 0.190 397 E C 1.115 177.722 176.600 0.012 0.000 0.980 397 E CA 0.705 57.130 56.400 0.040 0.000 0.807 397 E CB 0.077 29.828 29.700 0.085 0.000 0.770 397 E HN 0.525 nan 8.360 nan 0.000 0.451 398 I N -0.576 120.012 120.570 0.029 0.000 2.750 398 I HA 0.510 4.682 4.170 0.003 0.000 0.308 398 I C 0.565 176.689 176.117 0.011 0.000 1.016 398 I CA -0.215 61.090 61.300 0.009 0.000 1.098 398 I CB 1.997 40.000 38.000 0.004 0.000 1.279 398 I HN 0.116 nan 8.210 nan 0.000 0.454 399 G N 2.961 111.758 108.800 -0.005 0.000 2.650 399 G HA2 0.670 4.631 3.960 0.003 0.000 0.310 399 G HA3 0.670 4.631 3.960 0.003 0.000 0.310 399 G C -1.896 172.974 174.900 -0.050 0.000 1.270 399 G CA -0.787 44.294 45.100 -0.031 0.000 0.810 399 G HN 0.571 nan 8.290 nan 0.000 0.493 400 K N -0.827 119.508 120.400 -0.108 0.000 2.501 400 K HA 0.741 5.063 4.320 0.003 0.000 0.252 400 K C -0.762 175.755 176.600 -0.138 0.000 0.934 400 K CA -0.856 55.350 56.287 -0.136 0.000 0.797 400 K CB 2.607 34.935 32.500 -0.287 0.000 1.270 400 K HN 0.924 nan 8.250 nan 0.000 0.431 401 I N -2.218 118.281 120.570 -0.119 0.000 3.042 401 I HA 0.593 4.764 4.170 0.003 0.000 0.310 401 I C -2.950 173.096 176.117 -0.117 0.000 1.117 401 I CA -3.033 58.200 61.300 -0.112 0.000 1.003 401 I CB 2.391 40.330 38.000 -0.101 0.000 1.228 401 I HN 0.358 nan 8.210 nan 0.000 0.443 402 P HA 0.166 nan 4.420 nan 0.000 0.272 402 P C -0.790 176.426 177.300 -0.140 0.000 1.223 402 P CA -0.243 62.801 63.100 -0.092 0.000 0.784 402 P CB 0.554 32.219 31.700 -0.057 0.000 0.923 403 L N 3.351 124.479 121.223 -0.158 0.000 2.315 403 L HA 0.238 4.579 4.340 0.003 0.000 0.283 403 L C -0.226 176.530 176.870 -0.191 0.000 1.089 403 L CA 0.452 55.143 54.840 -0.249 0.000 0.833 403 L CB -0.305 41.592 42.059 -0.270 0.000 1.170 403 L HN 0.177 nan 8.230 nan 0.000 0.442 404 K N 6.353 126.627 120.400 -0.210 0.000 2.235 404 K HA 0.480 4.801 4.320 0.003 0.000 0.266 404 K C -1.155 175.352 176.600 -0.154 0.000 0.980 404 K CA -0.506 55.691 56.287 -0.149 0.000 0.849 404 K CB 1.465 33.891 32.500 -0.124 0.000 1.098 404 K HN 0.595 nan 8.250 nan 0.000 0.445 405 L N 4.297 125.441 121.223 -0.132 0.000 2.280 405 L HA 0.183 4.525 4.340 0.003 0.000 0.287 405 L C 0.152 176.905 176.870 -0.194 0.000 1.023 405 L CA -0.770 53.998 54.840 -0.120 0.000 0.819 405 L CB 0.940 42.942 42.059 -0.095 0.000 1.212 405 L HN 0.751 nan 8.230 nan 0.000 0.420 406 D N 0.780 121.053 120.400 -0.212 0.000 2.414 406 D HA 0.014 4.656 4.640 0.003 0.000 0.251 406 D C 1.242 177.288 176.300 -0.422 0.000 1.252 406 D CA -0.126 53.619 54.000 -0.424 0.000 0.999 406 D CB 0.561 41.211 40.800 -0.249 0.000 1.093 406 D HN 0.396 nan 8.370 nan 0.000 0.515 407 H N -0.572 118.478 119.070 -0.032 0.000 2.290 407 H HA -0.088 4.470 4.556 0.003 0.000 0.298 407 H C 2.102 177.412 175.328 -0.031 0.000 1.087 407 H CA 1.029 57.053 56.048 -0.040 0.000 1.291 407 H CB -0.483 29.254 29.762 -0.041 0.000 1.369 407 H HN 0.290 nan 8.280 nan 0.000 0.492 408 L N 0.361 121.624 121.223 0.066 0.000 1.970 408 L HA -0.214 4.128 4.340 0.003 0.000 0.212 408 L C 2.960 179.830 176.870 -0.001 0.000 1.071 408 L CA 1.408 56.267 54.840 0.032 0.000 0.751 408 L CB -0.346 41.731 42.059 0.031 0.000 0.889 408 L HN 0.161 nan 8.230 nan 0.000 0.432 409 R N 0.610 121.099 120.500 -0.018 0.000 2.096 409 R HA -0.209 4.133 4.340 0.003 0.000 0.240 409 R C 2.056 178.338 176.300 -0.030 0.000 1.139 409 R CA 1.762 57.848 56.100 -0.023 0.000 0.952 409 R CB -0.664 29.627 30.300 -0.014 0.000 0.854 409 R HN 0.210 nan 8.270 nan 0.000 0.436 410 I N 0.869 121.414 120.570 -0.041 0.000 2.194 410 I HA -0.248 3.924 4.170 0.003 0.000 0.246 410 I C 2.181 178.285 176.117 -0.022 0.000 1.093 410 I CA 1.696 62.973 61.300 -0.038 0.000 1.355 410 I CB -1.219 36.752 38.000 -0.049 0.000 1.046 410 I HN 0.304 nan 8.210 nan 0.000 0.413 411 E N 1.422 121.614 120.200 -0.013 0.000 2.058 411 E HA -0.228 4.124 4.350 0.003 0.000 0.194 411 E C 2.049 178.645 176.600 -0.008 0.000 0.997 411 E CA 1.634 58.031 56.400 -0.006 0.000 0.801 411 E CB -0.119 29.583 29.700 0.002 0.000 0.746 411 E HN 0.483 nan 8.360 nan 0.000 0.450 412 E N -0.006 120.187 120.200 -0.012 0.000 2.058 412 E HA -0.186 4.165 4.350 0.003 0.000 0.194 412 E C 2.259 178.848 176.600 -0.018 0.000 0.997 412 E CA 1.330 57.720 56.400 -0.016 0.000 0.801 412 E CB -0.240 29.446 29.700 -0.024 0.000 0.746 412 E HN 0.335 nan 8.360 nan 0.000 0.450 413 L N 0.949 122.158 121.223 -0.022 0.000 2.201 413 L HA -0.141 4.201 4.340 0.003 0.000 0.212 413 L C 2.634 179.501 176.870 -0.005 0.000 1.105 413 L CA 0.908 55.736 54.840 -0.021 0.000 0.775 413 L CB -0.334 41.705 42.059 -0.034 0.000 0.913 413 L HN 0.077 nan 8.230 nan 0.000 0.440 414 K N 0.381 120.780 120.400 -0.003 0.000 2.148 414 K HA -0.205 4.117 4.320 0.003 0.000 0.204 414 K C 1.876 178.482 176.600 0.010 0.000 1.050 414 K CA 1.309 57.601 56.287 0.007 0.000 0.942 414 K CB 0.254 32.757 32.500 0.005 0.000 0.724 414 K HN 0.126 nan 8.250 nan 0.000 0.446 415 E N 0.767 120.969 120.200 0.004 0.000 2.076 415 E HA -0.058 4.294 4.350 0.003 0.000 0.190 415 E C 1.291 177.895 176.600 0.007 0.000 0.979 415 E CA 1.112 57.515 56.400 0.005 0.000 0.807 415 E CB -0.013 29.687 29.700 0.001 0.000 0.761 415 E HN 0.310 nan 8.360 nan 0.000 0.454 416 N N -0.252 118.449 118.700 0.003 0.000 2.635 416 N HA -0.006 4.736 4.740 0.003 0.000 0.191 416 N C 0.507 176.027 175.510 0.017 0.000 1.155 416 N CA 0.894 53.947 53.050 0.005 0.000 0.927 416 N CB 0.159 38.644 38.487 -0.003 0.000 0.976 416 N HN 0.257 nan 8.380 nan 0.000 0.448 417 G N 0.219 109.031 108.800 0.020 0.000 2.249 417 G HA2 -0.252 3.709 3.960 0.003 0.000 0.273 417 G HA3 -0.252 3.709 3.960 0.003 0.000 0.273 417 G C 0.715 175.641 174.900 0.044 0.000 1.036 417 G CA 0.212 45.331 45.100 0.031 0.000 0.824 417 G HN 0.260 nan 8.290 nan 0.000 0.504 418 I N -0.569 120.024 120.570 0.039 0.000 2.494 418 I HA 0.254 4.425 4.170 0.003 0.000 0.250 418 I C 1.379 177.534 176.117 0.063 0.000 1.112 418 I CA 1.485 62.817 61.300 0.054 0.000 1.438 418 I CB -0.536 37.479 38.000 0.024 0.000 1.111 418 I HN 0.529 nan 8.210 nan 0.000 0.431 419 I N -1.474 119.120 120.570 0.040 0.000 2.918 419 I HA 0.484 4.656 4.170 0.003 0.000 0.301 419 I C -1.356 174.790 176.117 0.048 0.000 1.312 419 I CA -0.735 60.596 61.300 0.052 0.000 1.007 419 I CB 2.267 40.272 38.000 0.008 0.000 1.281 419 I HN -0.221 nan 8.210 nan 0.000 0.440 420 L N 3.464 124.730 121.223 0.071 0.000 2.372 420 L HA 0.532 4.873 4.340 0.003 0.000 0.274 420 L C -0.195 176.720 176.870 0.076 0.000 0.988 420 L CA -0.816 54.061 54.840 0.062 0.000 0.833 420 L CB 1.824 43.921 42.059 0.063 0.000 1.236 420 L HN 0.714 nan 8.230 nan 0.000 0.410 421 K N 1.790 122.222 120.400 0.053 0.000 2.436 421 K HA 0.341 4.663 4.320 0.003 0.000 0.282 421 K C 0.309 176.965 176.600 0.093 0.000 1.044 421 K CA 0.309 56.632 56.287 0.060 0.000 1.028 421 K CB 0.842 33.333 32.500 -0.015 0.000 0.919 421 K HN 0.795 nan 8.250 nan 0.000 0.474 422 G N 3.468 112.363 108.800 0.158 0.000 3.356 422 G HA2 0.162 4.123 3.960 0.003 0.000 0.178 422 G HA3 0.162 4.123 3.960 0.003 0.000 0.178 422 G C -0.914 174.139 174.900 0.256 0.000 1.130 422 G CA -0.602 44.602 45.100 0.174 0.000 0.800 422 G HN 0.594 nan 8.290 nan 0.000 0.669 423 K N 0.810 121.317 120.400 0.178 0.000 2.591 423 K HA 0.029 4.351 4.320 0.003 0.000 0.280 423 K C 0.222 176.853 176.600 0.052 0.000 0.964 423 K CA 0.718 57.078 56.287 0.121 0.000 1.014 423 K CB 0.293 32.842 32.500 0.083 0.000 0.877 423 K HN 0.235 nan 8.250 nan 0.000 0.502 424 K N 1.931 122.277 120.400 -0.090 0.000 2.102 424 K HA 0.195 4.516 4.320 0.003 0.000 0.244 424 K C -0.465 176.023 176.600 -0.187 0.000 1.021 424 K CA -0.295 55.772 56.287 -0.367 0.000 0.913 424 K CB 0.928 33.213 32.500 -0.358 0.000 1.062 424 K HN 0.548 nan 8.250 nan 0.000 0.485 425 E N 1.198 121.281 120.200 -0.195 0.000 2.422 425 E HA 0.208 4.560 4.350 0.003 0.000 0.289 425 E C -1.715 174.866 176.600 -0.032 0.000 0.985 425 E CA -0.406 55.942 56.400 -0.087 0.000 0.812 425 E CB 1.222 30.869 29.700 -0.089 0.000 1.226 425 E HN 0.401 nan 8.360 nan 0.000 0.419 426 I N 3.534 124.095 120.570 -0.016 0.000 2.389 426 I HA 0.337 4.508 4.170 0.003 0.000 0.288 426 I C 0.137 176.271 176.117 0.028 0.000 0.999 426 I CA -0.597 60.717 61.300 0.025 0.000 1.129 426 I CB 1.348 39.346 38.000 -0.004 0.000 1.288 426 I HN 0.480 nan 8.210 nan 0.000 0.444 427 D N 3.869 124.319 120.400 0.085 0.000 2.570 427 D HA 0.222 4.863 4.640 0.003 0.000 0.266 427 D C -0.147 176.192 176.300 0.065 0.000 1.182 427 D CA -0.651 53.368 54.000 0.031 0.000 1.088 427 D CB 0.760 41.501 40.800 -0.098 0.000 1.186 427 D HN 0.341 nan 8.370 nan 0.000 0.618 428 N N 0.141 118.876 118.700 0.059 0.000 2.202 428 N HA 0.094 4.836 4.740 0.003 0.000 0.283 428 N C 0.632 176.176 175.510 0.056 0.000 1.391 428 N CA 0.948 54.029 53.050 0.052 0.000 0.910 428 N CB -0.422 38.096 38.487 0.052 0.000 1.267 428 N HN 0.517 nan 8.380 nan 0.000 0.493 429 G N 1.677 110.498 108.800 0.034 0.000 2.425 429 G HA2 -0.345 3.616 3.960 0.003 0.000 0.298 429 G HA3 -0.345 3.616 3.960 0.003 0.000 0.298 429 G C -0.091 174.816 174.900 0.010 0.000 0.837 429 G CA 0.806 45.917 45.100 0.019 0.000 0.961 429 G HN 0.547 nan 8.290 nan 0.000 0.496 430 K N -0.661 119.763 120.400 0.040 0.000 2.375 430 K HA 0.425 4.747 4.320 0.003 0.000 0.249 430 K C -0.149 176.422 176.600 -0.049 0.000 0.942 430 K CA -0.912 55.354 56.287 -0.034 0.000 0.806 430 K CB 1.926 34.401 32.500 -0.041 0.000 1.227 430 K HN 0.117 nan 8.250 nan 0.000 0.430 431 K N 2.497 122.771 120.400 -0.211 0.000 2.234 431 K HA 0.327 4.649 4.320 0.003 0.000 0.277 431 K C -1.053 175.346 176.600 -0.335 0.000 1.038 431 K CA -0.456 55.719 56.287 -0.188 0.000 0.888 431 K CB 0.642 33.050 32.500 -0.154 0.000 1.091 431 K HN 0.364 nan 8.250 nan 0.000 0.467 432 Y N 0.836 121.006 120.300 -0.217 0.000 2.662 432 Y HA 0.452 5.003 4.550 0.003 0.000 0.335 432 Y C -0.636 175.085 175.900 -0.298 0.000 1.066 432 Y CA -1.027 56.967 58.100 -0.176 0.000 1.116 432 Y CB 1.236 39.561 38.460 -0.226 0.000 1.308 432 Y HN 0.364 nan 8.280 nan 0.000 0.502 433 Y N 0.263 120.636 120.300 0.122 0.000 2.477 433 Y HA 0.535 5.086 4.550 0.003 0.000 0.347 433 Y C -1.039 174.911 175.900 0.083 0.000 0.981 433 Y CA -0.928 57.219 58.100 0.077 0.000 1.033 433 Y CB 1.682 40.176 38.460 0.057 0.000 1.245 433 Y HN 0.333 nan 8.280 nan 0.000 0.455 434 L N 3.679 125.049 121.223 0.245 0.000 2.326 434 L HA 0.380 4.722 4.340 0.003 0.000 0.278 434 L C -0.814 176.200 176.870 0.240 0.000 1.092 434 L CA 0.046 55.023 54.840 0.228 0.000 0.810 434 L CB 0.563 42.746 42.059 0.208 0.000 1.153 434 L HN 0.459 nan 8.230 nan 0.000 0.439 435 L N 4.220 125.605 121.223 0.270 0.000 2.265 435 L HA 0.369 4.711 4.340 0.003 0.000 0.289 435 L C -0.005 177.029 176.870 0.273 0.000 1.033 435 L CA -0.711 54.265 54.840 0.226 0.000 0.814 435 L CB 0.952 43.125 42.059 0.190 0.000 1.203 435 L HN 0.518 nan 8.230 nan 0.000 0.423 436 E N 2.084 122.408 120.200 0.207 0.000 2.374 436 E HA 0.405 4.757 4.350 0.003 0.000 0.260 436 E C -0.342 176.399 176.600 0.234 0.000 1.101 436 E CA -0.121 56.407 56.400 0.213 0.000 0.907 436 E CB 1.882 31.674 29.700 0.153 0.000 1.014 436 E HN 0.460 nan 8.360 nan 0.000 0.427 437 S N 0.965 116.821 115.700 0.261 0.000 2.548 437 S HA 0.082 4.554 4.470 0.003 0.000 0.278 437 S C 0.396 175.134 174.600 0.231 0.000 1.150 437 S CA -0.758 57.614 58.200 0.288 0.000 0.907 437 S CB 0.470 63.959 63.200 0.481 0.000 1.108 437 S HN 0.552 nan 8.310 nan 0.000 0.459 438 N N 3.878 122.686 118.700 0.179 0.000 2.609 438 N HA -0.120 4.621 4.740 0.003 0.000 0.190 438 N C 0.357 175.930 175.510 0.104 0.000 1.157 438 N CA 0.095 53.215 53.050 0.117 0.000 0.918 438 N CB -0.544 37.992 38.487 0.082 0.000 0.978 438 N HN 0.682 nan 8.380 nan 0.000 0.448 439 N N 1.571 120.373 118.700 0.169 0.000 2.453 439 N HA -0.093 4.649 4.740 0.003 0.000 0.253 439 N C 0.185 175.754 175.510 0.099 0.000 1.252 439 N CA 0.289 53.410 53.050 0.118 0.000 0.917 439 N CB 0.609 39.275 38.487 0.298 0.000 1.117 439 N HN 0.366 nan 8.380 nan 0.000 0.442 440 Q N 1.913 121.735 119.800 0.037 0.000 2.115 440 Q HA 0.185 4.527 4.340 0.003 0.000 0.249 440 Q C -0.271 175.684 176.000 -0.075 0.000 0.830 440 Q CA -0.156 55.643 55.803 -0.007 0.000 1.104 440 Q CB 0.110 28.837 28.738 -0.018 0.000 1.207 440 Q HN 0.392 nan 8.270 nan 0.000 0.464 441 V N -0.925 118.920 119.914 -0.114 0.000 3.250 441 V HA 0.264 4.385 4.120 0.003 0.000 0.240 441 V C -0.095 175.676 176.094 -0.539 0.000 1.275 441 V CA 0.546 62.631 62.300 -0.358 0.000 1.206 441 V CB 0.173 31.714 31.823 -0.469 0.000 0.976 441 V HN 0.240 nan 8.190 nan 0.000 0.467 442 Y N 0.178 120.424 120.300 -0.090 0.000 2.549 442 Y HA 0.719 5.271 4.550 0.003 0.000 0.339 442 Y C -0.007 175.660 175.900 -0.387 0.000 1.053 442 Y CA -0.871 57.062 58.100 -0.278 0.000 1.105 442 Y CB 1.672 39.963 38.460 -0.281 0.000 1.258 442 Y HN 0.004 nan 8.280 nan 0.000 0.478 443 E N 1.324 121.307 120.200 -0.363 0.000 2.248 443 E HA 0.552 4.903 4.350 0.003 0.000 0.267 443 E C -1.834 174.624 176.600 -0.237 0.000 0.877 443 E CA -0.461 55.801 56.400 -0.230 0.000 0.759 443 E CB 1.190 30.767 29.700 -0.205 0.000 1.182 443 E HN 0.473 nan 8.360 nan 0.000 0.418 444 F N 2.227 122.421 119.950 0.408 0.000 2.594 444 F HA 0.671 5.199 4.527 0.003 0.000 0.335 444 F C 0.168 176.255 175.800 0.478 0.000 1.058 444 F CA -0.801 57.488 58.000 0.482 0.000 0.981 444 F CB 1.705 40.865 39.000 0.266 0.000 1.289 444 F HN 0.419 nan 8.300 nan 0.000 0.490 445 R N 1.003 121.819 120.500 0.527 0.000 2.728 445 R HA 0.612 4.954 4.340 0.003 0.000 0.259 445 R C -2.505 173.905 176.300 0.183 0.000 1.057 445 R CA -0.778 55.439 56.100 0.195 0.000 0.908 445 R CB 1.414 31.548 30.300 -0.278 0.000 1.259 445 R HN 0.815 nan 8.270 nan 0.000 0.472 446 I N 2.246 122.936 120.570 0.200 0.000 2.466 446 I HA 0.316 4.487 4.170 0.003 0.000 0.289 446 I C -0.365 175.868 176.117 0.193 0.000 1.026 446 I CA -0.591 60.817 61.300 0.180 0.000 1.078 446 I CB 2.234 40.294 38.000 0.099 0.000 1.249 446 I HN 0.868 nan 8.210 nan 0.000 0.429 447 S N 4.205 119.969 115.700 0.108 0.000 2.509 447 S HA -0.027 4.444 4.470 0.003 0.000 0.287 447 S C 0.870 175.401 174.600 -0.115 0.000 1.248 447 S CA 0.202 58.268 58.200 -0.224 0.000 1.089 447 S CB 0.595 63.622 63.200 -0.288 0.000 0.900 447 S HN 0.853 nan 8.310 nan 0.000 0.496 448 D N 3.532 123.880 120.400 -0.087 0.000 2.218 448 D HA -0.106 4.536 4.640 0.003 0.000 0.204 448 D C 1.648 177.933 176.300 -0.025 0.000 0.976 448 D CA 1.275 55.301 54.000 0.044 0.000 0.853 448 D CB 0.199 41.098 40.800 0.166 0.000 0.939 448 D HN 0.665 nan 8.370 nan 0.000 0.481 449 E N 0.332 120.464 120.200 -0.112 0.000 2.015 449 E HA -0.131 4.220 4.350 0.003 0.000 0.191 449 E C 1.600 178.167 176.600 -0.055 0.000 0.991 449 E CA 1.292 57.640 56.400 -0.087 0.000 0.802 449 E CB -0.425 29.198 29.700 -0.128 0.000 0.759 449 E HN 0.570 nan 8.360 nan 0.000 0.447 450 N N -0.815 117.843 118.700 -0.070 0.000 2.184 450 N HA 0.056 4.797 4.740 0.003 0.000 0.206 450 N C -0.273 175.206 175.510 -0.051 0.000 1.151 450 N CA 0.221 53.242 53.050 -0.048 0.000 0.878 450 N CB -0.101 38.357 38.487 -0.049 0.000 1.014 450 N HN 0.132 nan 8.380 nan 0.000 0.512 451 N N -0.330 118.337 118.700 -0.055 0.000 2.901 451 N HA -0.159 4.583 4.740 0.003 0.000 0.248 451 N C -1.376 174.101 175.510 -0.055 0.000 1.044 451 N CA 0.345 53.355 53.050 -0.067 0.000 0.847 451 N CB -0.780 37.635 38.487 -0.121 0.000 1.127 451 N HN 0.481 nan 8.380 nan 0.000 0.562 452 E N 1.031 121.213 120.200 -0.031 0.000 2.354 452 E HA 0.280 4.631 4.350 0.003 0.000 0.269 452 E C 0.017 176.642 176.600 0.042 0.000 1.036 452 E CA -0.080 56.314 56.400 -0.009 0.000 0.876 452 E CB 1.636 31.341 29.700 0.009 0.000 1.009 452 E HN -0.035 nan 8.360 nan 0.000 0.416 453 V N 3.122 123.058 119.914 0.036 0.000 2.472 453 V HA 0.177 4.298 4.120 0.003 0.000 0.290 453 V C 0.130 176.342 176.094 0.196 0.000 1.037 453 V CA -0.509 61.850 62.300 0.098 0.000 0.908 453 V CB 1.337 33.172 31.823 0.020 0.000 0.985 453 V HN 0.637 nan 8.190 nan 0.000 0.454 454 Q N 2.916 122.909 119.800 0.322 0.000 2.445 454 Q HA 0.748 5.089 4.340 0.003 0.000 0.281 454 Q C -1.496 175.001 176.000 0.828 0.000 1.101 454 Q CA -0.784 55.316 55.803 0.494 0.000 0.833 454 Q CB 3.140 32.101 28.738 0.372 0.000 1.416 454 Q HN 0.855 nan 8.270 nan 0.000 0.451 455 Y N -1.892 118.742 120.300 0.556 0.000 2.656 455 Y HA 0.709 5.260 4.550 0.003 0.000 0.334 455 Y C -1.746 174.260 175.900 0.176 0.000 1.179 455 Y CA -1.248 57.043 58.100 0.319 0.000 1.050 455 Y CB 1.571 40.130 38.460 0.166 0.000 1.308 455 Y HN 0.669 nan 8.280 nan 0.000 0.456 456 K N -0.573 119.655 120.400 -0.287 0.000 2.615 456 K HA 0.524 4.846 4.320 0.003 0.000 0.291 456 K C -1.386 174.871 176.600 -0.572 0.000 1.017 456 K CA -0.729 55.259 56.287 -0.498 0.000 0.882 456 K CB 1.677 33.674 32.500 -0.838 0.000 1.522 456 K HN 0.844 nan 8.250 nan 0.000 0.412 457 T N -0.820 113.263 114.554 -0.784 0.000 2.904 457 T HA 0.313 4.665 4.350 0.003 0.000 0.290 457 T C -0.010 174.406 174.700 -0.474 0.000 1.018 457 T CA -0.575 61.142 62.100 -0.638 0.000 1.075 457 T CB 0.838 69.282 68.868 -0.706 0.000 0.986 457 T HN 0.535 nan 8.240 nan 0.000 0.523 458 K N 0.996 121.177 120.400 -0.365 0.000 2.155 458 K HA 0.181 4.503 4.320 0.003 0.000 0.237 458 K C 0.355 176.823 176.600 -0.221 0.000 1.040 458 K CA -0.620 55.510 56.287 -0.262 0.000 0.912 458 K CB 0.349 32.738 32.500 -0.186 0.000 1.137 458 K HN 0.701 nan 8.250 nan 0.000 0.498 459 E N 0.231 120.335 120.200 -0.159 0.000 2.765 459 E HA -0.160 4.192 4.350 0.003 0.000 0.256 459 E C 0.921 177.445 176.600 -0.126 0.000 0.935 459 E CA 0.668 56.992 56.400 -0.126 0.000 0.954 459 E CB -0.114 29.535 29.700 -0.086 0.000 0.908 459 E HN 0.836 nan 8.360 nan 0.000 0.500 460 G N 3.022 111.749 108.800 -0.122 0.000 2.335 460 G HA2 -0.413 3.548 3.960 0.003 0.000 0.264 460 G HA3 -0.413 3.548 3.960 0.003 0.000 0.264 460 G C 0.635 175.457 174.900 -0.130 0.000 0.990 460 G CA 1.347 46.380 45.100 -0.112 0.000 0.647 460 G HN 0.441 nan 8.290 nan 0.000 0.561 461 K N 0.789 121.094 120.400 -0.158 0.000 2.414 461 K HA 0.554 4.876 4.320 0.003 0.000 0.272 461 K C 0.408 176.879 176.600 -0.215 0.000 0.993 461 K CA -0.076 56.103 56.287 -0.179 0.000 0.964 461 K CB 0.079 32.458 32.500 -0.202 0.000 0.925 461 K HN 0.356 nan 8.250 nan 0.000 0.487 462 I N 1.657 122.111 120.570 -0.193 0.000 2.740 462 I HA 0.281 4.452 4.170 0.003 0.000 0.303 462 I C 0.435 176.436 176.117 -0.193 0.000 1.044 462 I CA -1.106 60.081 61.300 -0.188 0.000 1.064 462 I CB 2.058 39.986 38.000 -0.121 0.000 1.249 462 I HN 0.743 nan 8.210 nan 0.000 0.433 463 T N 0.749 115.202 114.554 -0.169 0.000 2.816 463 T HA 0.167 4.519 4.350 0.003 0.000 0.282 463 T C 1.116 175.810 174.700 -0.011 0.000 0.993 463 T CA -0.209 61.838 62.100 -0.090 0.000 0.994 463 T CB 1.607 70.492 68.868 0.028 0.000 1.025 463 T HN 0.513 nan 8.240 nan 0.000 0.529 464 V N 1.415 121.360 119.914 0.052 0.000 2.515 464 V HA 0.058 4.179 4.120 0.003 0.000 0.250 464 V C 1.810 177.932 176.094 0.046 0.000 1.058 464 V CA 1.428 63.749 62.300 0.036 0.000 1.064 464 V CB -0.979 30.873 31.823 0.049 0.000 0.675 464 V HN 0.797 nan 8.190 nan 0.000 0.461 465 L N 1.366 122.639 121.223 0.083 0.000 2.660 465 L HA 0.364 4.706 4.340 0.003 0.000 0.238 465 L C 1.605 178.506 176.870 0.052 0.000 1.161 465 L CA 0.660 55.543 54.840 0.071 0.000 0.937 465 L CB -0.984 41.133 42.059 0.097 0.000 1.122 465 L HN 0.674 nan 8.230 nan 0.000 0.435 466 G N 0.564 109.382 108.800 0.030 0.000 2.176 466 G HA2 -0.254 3.708 3.960 0.003 0.000 0.252 466 G HA3 -0.254 3.708 3.960 0.003 0.000 0.252 466 G C 0.055 174.966 174.900 0.018 0.000 1.024 466 G CA 0.114 45.220 45.100 0.011 0.000 0.755 466 G HN 0.484 nan 8.290 nan 0.000 0.507 467 E N -0.783 119.437 120.200 0.034 0.000 2.259 467 E HA 0.792 5.143 4.350 0.003 0.000 0.257 467 E C 0.077 176.650 176.600 -0.045 0.000 0.998 467 E CA -0.850 55.583 56.400 0.056 0.000 0.866 467 E CB 1.350 31.162 29.700 0.185 0.000 1.220 467 E HN 0.259 nan 8.360 nan 0.000 0.415 468 K N 1.247 121.626 120.400 -0.035 0.000 2.569 468 K HA 0.402 4.723 4.320 0.003 0.000 0.259 468 K C -2.070 174.478 176.600 -0.088 0.000 0.932 468 K CA -0.543 55.616 56.287 -0.214 0.000 0.833 468 K CB 0.788 33.198 32.500 -0.149 0.000 1.340 468 K HN 0.455 nan 8.250 nan 0.000 0.429 469 F N -0.018 119.845 119.950 -0.144 0.000 2.708 469 F HA 0.442 4.971 4.527 0.003 0.000 0.309 469 F C -0.911 174.746 175.800 -0.240 0.000 1.120 469 F CA -1.148 56.756 58.000 -0.160 0.000 0.978 469 F CB 0.389 39.299 39.000 -0.149 0.000 1.283 469 F HN 0.515 nan 8.300 nan 0.000 0.439 470 N N 0.700 119.438 118.700 0.064 0.000 2.374 470 N HA 0.278 5.019 4.740 0.003 0.000 0.284 470 N C -1.100 174.407 175.510 -0.005 0.000 1.280 470 N CA -0.542 52.450 53.050 -0.096 0.000 0.963 470 N CB 0.451 38.915 38.487 -0.038 0.000 1.141 470 N HN 0.698 nan 8.380 nan 0.000 0.565 471 W N 1.189 122.506 121.300 0.029 0.000 2.549 471 W HA 0.016 4.678 4.660 0.002 0.000 0.343 471 W C 0.784 177.312 176.519 0.015 0.000 1.278 471 W CA 0.148 57.502 57.345 0.014 0.000 1.277 471 W CB 0.072 29.497 29.460 -0.057 0.000 1.249 471 W HN 0.192 nan 8.180 nan 0.000 0.572 472 R N 2.095 122.758 120.500 0.273 0.000 2.930 472 R HA 0.378 4.719 4.340 0.003 0.000 0.257 472 R C -0.517 175.966 176.300 0.304 0.000 1.107 472 R CA -1.480 54.703 56.100 0.138 0.000 0.999 472 R CB 1.069 31.266 30.300 -0.171 0.000 1.209 472 R HN 0.233 nan 8.270 nan 0.000 0.486 473 N N 0.471 119.305 118.700 0.224 0.000 2.509 473 N HA 0.326 5.068 4.740 0.003 0.000 0.287 473 N C -0.768 174.893 175.510 0.251 0.000 1.121 473 N CA -0.297 52.883 53.050 0.217 0.000 0.977 473 N CB 0.858 39.405 38.487 0.101 0.000 1.167 473 N HN 0.365 nan 8.380 nan 0.000 0.476 474 I N 1.984 122.635 120.570 0.135 0.000 2.281 474 I HA 0.098 4.270 4.170 0.003 0.000 0.293 474 I C 0.460 176.542 176.117 -0.059 0.000 1.085 474 I CA -0.242 61.026 61.300 -0.053 0.000 1.257 474 I CB 0.285 38.158 38.000 -0.212 0.000 1.430 474 I HN 0.278 nan 8.210 nan 0.000 0.489 475 E N 4.943 125.135 120.200 -0.013 0.000 2.349 475 E HA 0.468 4.820 4.350 0.003 0.000 0.265 475 E C -0.852 175.734 176.600 -0.023 0.000 1.064 475 E CA -0.499 55.877 56.400 -0.041 0.000 0.886 475 E CB 2.105 31.759 29.700 -0.077 0.000 1.036 475 E HN 0.260 nan 8.360 nan 0.000 0.413 476 V N 2.933 122.810 119.914 -0.062 0.000 2.876 476 V HA 0.201 4.322 4.120 0.003 0.000 0.312 476 V C -0.223 175.867 176.094 -0.007 0.000 1.085 476 V CA -1.059 61.212 62.300 -0.049 0.000 0.945 476 V CB 1.992 33.707 31.823 -0.180 0.000 1.017 476 V HN 0.668 nan 8.190 nan 0.000 0.428 477 M N 3.191 122.820 119.600 0.049 0.000 2.248 477 M HA 0.515 4.997 4.480 0.003 0.000 0.345 477 M C 0.132 176.440 176.300 0.015 0.000 1.243 477 M CA 0.580 55.913 55.300 0.055 0.000 1.090 477 M CB 0.282 32.922 32.600 0.067 0.000 1.683 477 M HN 0.888 nan 8.290 nan 0.000 0.450 478 A N 3.885 126.705 122.820 -0.001 0.000 2.572 478 A HA 0.756 5.077 4.320 0.003 0.000 0.295 478 A C -0.933 176.642 177.584 -0.014 0.000 1.072 478 A CA -1.007 51.022 52.037 -0.013 0.000 0.691 478 A CB 1.619 20.596 19.000 -0.037 0.000 1.291 478 A HN 0.763 nan 8.150 nan 0.000 0.404 479 K N 0.353 120.745 120.400 -0.014 0.000 2.208 479 K HA 0.604 4.925 4.320 0.003 0.000 0.247 479 K C -0.311 176.278 176.600 -0.019 0.000 0.953 479 K CA -0.668 55.608 56.287 -0.018 0.000 0.837 479 K CB 1.247 33.736 32.500 -0.019 0.000 1.131 479 K HN 0.573 nan 8.250 nan 0.000 0.431 480 N N 1.430 120.120 118.700 -0.017 0.000 2.442 480 N HA 0.145 4.887 4.740 0.003 0.000 0.265 480 N C -1.434 174.067 175.510 -0.016 0.000 1.138 480 N CA -0.446 52.595 53.050 -0.016 0.000 0.956 480 N CB 0.950 39.430 38.487 -0.011 0.000 1.067 480 N HN 0.425 nan 8.380 nan 0.000 0.474 481 V N 3.563 123.465 119.914 -0.019 0.000 2.482 481 V HA 0.262 4.384 4.120 0.003 0.000 0.295 481 V C -0.146 175.936 176.094 -0.020 0.000 1.026 481 V CA -0.794 61.495 62.300 -0.019 0.000 0.856 481 V CB 0.923 32.732 31.823 -0.024 0.000 1.001 481 V HN 0.911 nan 8.190 nan 0.000 0.424 482 E N 3.536 123.726 120.200 -0.017 0.000 2.228 482 E HA -0.286 4.065 4.350 0.003 0.000 0.213 482 E C 1.326 177.916 176.600 -0.017 0.000 1.282 482 E CA 0.623 57.013 56.400 -0.016 0.000 0.707 482 E CB -1.121 28.568 29.700 -0.019 0.000 1.150 482 E HN 1.543 nan 8.360 nan 0.000 0.362 483 G N -1.408 107.383 108.800 -0.015 0.000 2.189 483 G HA2 -0.371 3.590 3.960 0.003 0.000 0.267 483 G HA3 -0.371 3.590 3.960 0.003 0.000 0.267 483 G C 0.334 175.222 174.900 -0.020 0.000 0.975 483 G CA 0.420 45.510 45.100 -0.016 0.000 0.644 483 G HN 0.458 nan 8.290 nan 0.000 0.537 484 V N 1.439 121.340 119.914 -0.022 0.000 2.448 484 V HA 0.580 4.701 4.120 0.003 0.000 0.295 484 V C 0.405 176.482 176.094 -0.028 0.000 1.025 484 V CA -1.184 61.100 62.300 -0.026 0.000 0.859 484 V CB 1.720 33.527 31.823 -0.028 0.000 0.988 484 V HN 0.207 nan 8.190 nan 0.000 0.431 485 L N 6.398 127.601 121.223 -0.032 0.000 2.534 485 L HA 0.241 4.583 4.340 0.003 0.000 0.271 485 L C 0.399 177.246 176.870 -0.038 0.000 1.178 485 L CA 0.727 55.545 54.840 -0.035 0.000 0.907 485 L CB -0.213 41.819 42.059 -0.044 0.000 1.164 485 L HN 0.519 nan 8.230 nan 0.000 0.482 486 K N 6.291 126.672 120.400 -0.031 0.000 2.270 486 K HA 0.545 4.867 4.320 0.003 0.000 0.255 486 K C -2.452 174.138 176.600 -0.016 0.000 0.936 486 K CA -2.000 54.271 56.287 -0.026 0.000 0.809 486 K CB 1.857 34.346 32.500 -0.019 0.000 1.131 486 K HN 0.254 nan 8.250 nan 0.000 0.427 487 P HA 0.212 nan 4.420 nan 0.000 0.272 487 P C -0.543 176.814 177.300 0.095 0.000 1.223 487 P CA -0.275 62.830 63.100 0.009 0.000 0.784 487 P CB 0.784 32.433 31.700 -0.085 0.000 0.923 488 L N 1.177 122.473 121.223 0.122 0.000 2.322 488 L HA 0.617 4.958 4.340 0.003 0.000 0.269 488 L C 0.957 177.894 176.870 0.112 0.000 1.012 488 L CA -0.483 54.415 54.840 0.098 0.000 0.815 488 L CB 1.830 43.918 42.059 0.048 0.000 1.295 488 L HN 0.343 nan 8.230 nan 0.000 0.438 489 T N -0.506 114.056 114.554 0.014 0.000 2.724 489 T HA 0.665 5.016 4.350 0.003 0.000 0.274 489 T C -0.439 174.226 174.700 -0.058 0.000 0.984 489 T CA -0.514 61.544 62.100 -0.070 0.000 1.024 489 T CB 1.666 70.439 68.868 -0.159 0.000 1.320 489 T HN 0.650 nan 8.240 nan 0.000 0.555 490 A N 1.548 124.319 122.820 -0.082 0.000 2.351 490 A HA 0.551 4.873 4.320 0.003 0.000 0.257 490 A C 0.108 177.634 177.584 -0.097 0.000 1.087 490 A CA -0.492 51.515 52.037 -0.051 0.000 0.798 490 A CB -0.107 18.872 19.000 -0.035 0.000 1.033 490 A HN 0.838 nan 8.150 nan 0.000 0.488 491 D N -0.391 119.979 120.400 -0.050 0.000 2.487 491 D HA 0.335 4.976 4.640 0.003 0.000 0.262 491 D C -1.142 175.154 176.300 -0.008 0.000 1.130 491 D CA -0.420 53.506 54.000 -0.123 0.000 1.038 491 D CB 0.211 40.991 40.800 -0.034 0.000 1.142 491 D HN 0.319 nan 8.370 nan 0.000 0.575 492 Y N 0.028 120.294 120.300 -0.058 0.000 2.393 492 Y HA 0.282 4.833 4.550 0.002 0.000 0.338 492 Y C -0.056 175.913 175.900 0.114 0.000 1.029 492 Y CA -0.582 57.496 58.100 -0.036 0.000 1.239 492 Y CB 0.421 38.823 38.460 -0.097 0.000 1.170 492 Y HN 0.108 nan 8.280 nan 0.000 0.515 493 D N 3.845 124.455 120.400 0.350 0.000 2.349 493 D HA 0.298 4.940 4.640 0.003 0.000 0.232 493 D C -0.334 176.160 176.300 0.323 0.000 1.071 493 D CA -0.360 53.796 54.000 0.260 0.000 0.832 493 D CB 1.314 42.264 40.800 0.251 0.000 1.086 493 D HN 0.398 nan 8.370 nan 0.000 0.504 494 L N 3.042 124.327 121.223 0.102 0.000 2.418 494 L HA 0.101 4.443 4.340 0.003 0.000 0.274 494 L C 1.278 178.150 176.870 0.002 0.000 1.135 494 L CA -0.408 54.377 54.840 -0.092 0.000 0.870 494 L CB 0.468 42.373 42.059 -0.258 0.000 1.154 494 L HN 0.418 nan 8.230 nan 0.000 0.462 495 F N 3.894 123.796 119.950 -0.079 0.000 2.163 495 F HA 0.230 4.758 4.527 0.003 0.000 0.297 495 F C 0.932 176.669 175.800 -0.104 0.000 1.094 495 F CA 0.702 58.692 58.000 -0.018 0.000 1.290 495 F CB 0.312 39.334 39.000 0.036 0.000 1.017 495 F HN 0.499 nan 8.300 nan 0.000 0.483 496 A N -0.482 122.196 122.820 -0.237 0.000 2.544 496 A HA 0.591 4.913 4.320 0.003 0.000 0.291 496 A C -1.963 175.494 177.584 -0.212 0.000 1.055 496 A CA -0.702 51.106 52.037 -0.382 0.000 0.651 496 A CB 0.498 19.188 19.000 -0.517 0.000 1.296 496 A HN 0.114 nan 8.150 nan 0.000 0.431 497 L N 0.444 121.547 121.223 -0.201 0.000 2.439 497 L HA 0.706 5.048 4.340 0.003 0.000 0.270 497 L C -0.014 176.949 176.870 0.154 0.000 0.972 497 L CA -0.584 54.261 54.840 0.008 0.000 0.836 497 L CB 2.136 44.219 42.059 0.040 0.000 1.255 497 L HN 1.013 nan 8.230 nan 0.000 0.404 498 A N 5.370 128.339 122.820 0.249 0.000 2.399 498 A HA 0.728 5.050 4.320 0.003 0.000 0.327 498 A C -2.619 175.179 177.584 0.356 0.000 1.367 498 A CA -1.395 50.836 52.037 0.324 0.000 0.842 498 A CB 0.327 19.537 19.000 0.350 0.000 1.142 498 A HN 0.296 nan 8.150 nan 0.000 0.495 499 P HA 0.247 nan 4.420 nan 0.000 0.282 499 P C 0.187 177.606 177.300 0.199 0.000 1.249 499 P CA -0.091 63.088 63.100 0.133 0.000 0.806 499 P CB 1.572 33.107 31.700 -0.275 0.000 0.984 500 S N 2.184 117.980 115.700 0.161 0.000 2.585 500 S HA 0.118 4.590 4.470 0.003 0.000 0.273 500 S C 1.587 176.057 174.600 -0.217 0.000 1.339 500 S CA -0.551 57.520 58.200 -0.214 0.000 1.028 500 S CB -0.006 62.963 63.200 -0.385 0.000 0.906 500 S HN 0.396 nan 8.310 nan 0.000 0.528 501 L N 1.823 122.893 121.223 -0.254 0.000 2.127 501 L HA -0.148 4.194 4.340 0.003 0.000 0.211 501 L C 3.101 179.852 176.870 -0.198 0.000 1.089 501 L CA 1.767 56.490 54.840 -0.195 0.000 0.757 501 L CB -1.157 40.807 42.059 -0.158 0.000 0.899 501 L HN 1.099 nan 8.230 nan 0.000 0.434 502 T N -3.399 111.036 114.554 -0.198 0.000 2.635 502 T HA -0.258 4.093 4.350 0.003 0.000 0.267 502 T C 1.726 176.317 174.700 -0.180 0.000 1.040 502 T CA 1.311 63.307 62.100 -0.174 0.000 1.156 502 T CB -0.347 68.434 68.868 -0.145 0.000 0.863 502 T HN 0.269 nan 8.240 nan 0.000 0.430 503 E N 0.989 121.085 120.200 -0.174 0.000 2.097 503 E HA -0.101 4.250 4.350 0.003 0.000 0.196 503 E C 2.298 178.771 176.600 -0.212 0.000 1.000 503 E CA 1.181 57.476 56.400 -0.175 0.000 0.804 503 E CB -0.297 29.298 29.700 -0.175 0.000 0.740 503 E HN 0.533 nan 8.360 nan 0.000 0.454 504 I N 1.127 121.541 120.570 -0.259 0.000 2.493 504 I HA -0.218 3.954 4.170 0.003 0.000 0.254 504 I C 2.395 178.393 176.117 -0.198 0.000 1.160 504 I CA 1.012 62.165 61.300 -0.245 0.000 1.445 504 I CB -0.856 36.990 38.000 -0.257 0.000 1.086 504 I HN 0.108 nan 8.210 nan 0.000 0.433 505 K N 1.933 122.185 120.400 -0.248 0.000 2.007 505 K HA -0.192 4.129 4.320 0.003 0.000 0.206 505 K C 2.024 178.456 176.600 -0.279 0.000 1.047 505 K CA 1.187 57.261 56.287 -0.356 0.000 0.937 505 K CB -0.132 32.117 32.500 -0.418 0.000 0.718 505 K HN 0.040 nan 8.250 nan 0.000 0.438 506 K N 0.463 120.743 120.400 -0.201 0.000 2.640 506 K HA -0.194 4.127 4.320 0.003 0.000 0.193 506 K C 1.524 178.079 176.600 -0.076 0.000 1.036 506 K CA 1.040 57.250 56.287 -0.130 0.000 0.962 506 K CB 0.136 32.576 32.500 -0.101 0.000 0.791 506 K HN 0.161 nan 8.250 nan 0.000 0.491 507 Q N 0.063 119.824 119.800 -0.065 0.000 2.402 507 Q HA 0.224 4.565 4.340 0.003 0.000 0.231 507 Q C -0.105 175.973 176.000 0.131 0.000 0.888 507 Q CA 0.093 55.911 55.803 0.024 0.000 0.938 507 Q CB 0.577 29.344 28.738 0.048 0.000 1.086 507 Q HN 0.273 nan 8.270 nan 0.000 0.543 508 I N 3.402 124.029 120.570 0.096 0.000 2.395 508 I HA 0.288 4.460 4.170 0.003 0.000 0.289 508 I C -1.955 174.217 176.117 0.092 0.000 1.023 508 I CA -2.288 59.123 61.300 0.186 0.000 1.350 508 I CB 0.849 38.774 38.000 -0.124 0.000 1.409 508 I HN 0.060 nan 8.210 nan 0.000 0.507 509 P HA -0.035 nan 4.420 nan 0.000 0.263 509 P C 0.149 177.536 177.300 0.146 0.000 1.195 509 P CA -0.128 63.050 63.100 0.130 0.000 0.762 509 P CB 0.935 32.723 31.700 0.146 0.000 0.799 510 Q N 2.511 122.385 119.800 0.124 0.000 2.325 510 Q HA -0.191 4.151 4.340 0.003 0.000 0.211 510 Q C 1.455 177.581 176.000 0.210 0.000 0.988 510 Q CA 1.737 57.654 55.803 0.190 0.000 0.887 510 Q CB 0.006 28.825 28.738 0.135 0.000 0.915 510 Q HN 0.581 nan 8.270 nan 0.000 0.440 511 K N 0.023 120.514 120.400 0.150 0.000 2.017 511 K HA -0.075 4.246 4.320 0.003 0.000 0.207 511 K C 1.904 178.580 176.600 0.127 0.000 1.035 511 K CA 0.590 56.946 56.287 0.116 0.000 0.947 511 K CB -0.236 32.315 32.500 0.085 0.000 0.749 511 K HN 0.008 nan 8.250 nan 0.000 0.443 512 E N 0.603 120.887 120.200 0.140 0.000 2.273 512 E HA -0.222 4.130 4.350 0.003 0.000 0.198 512 E C 1.628 178.327 176.600 0.165 0.000 1.002 512 E CA 1.046 57.525 56.400 0.131 0.000 0.828 512 E CB -0.016 29.771 29.700 0.146 0.000 0.747 512 E HN 0.363 nan 8.360 nan 0.000 0.491 513 W N 1.970 123.261 121.300 -0.014 0.000 2.407 513 W HA -0.088 4.574 4.660 0.003 0.000 0.305 513 W C 1.670 178.171 176.519 -0.030 0.000 1.196 513 W CA 1.510 58.832 57.345 -0.038 0.000 1.311 513 W CB -0.455 28.986 29.460 -0.033 0.000 1.135 513 W HN -0.008 nan 8.180 nan 0.000 0.514 514 D N 0.209 120.578 120.400 -0.052 0.000 2.144 514 D HA -0.231 4.410 4.640 0.003 0.000 0.199 514 D C 1.794 177.992 176.300 -0.170 0.000 0.984 514 D CA 1.538 55.394 54.000 -0.241 0.000 0.834 514 D CB -0.545 40.191 40.800 -0.107 0.000 0.955 514 D HN 0.225 nan 8.370 nan 0.000 0.465 515 K N 0.795 121.153 120.400 -0.069 0.000 2.520 515 K HA -0.152 4.169 4.320 0.003 0.000 0.198 515 K C 1.283 177.839 176.600 -0.074 0.000 1.045 515 K CA 0.985 57.242 56.287 -0.050 0.000 0.934 515 K CB 0.211 32.707 32.500 -0.007 0.000 0.766 515 K HN 0.209 nan 8.250 nan 0.000 0.483 516 V N -5.752 114.086 119.914 -0.126 0.000 3.363 516 V HA 0.077 4.198 4.120 0.003 0.000 0.270 516 V C 0.952 176.931 176.094 -0.191 0.000 1.667 516 V CA -0.043 62.184 62.300 -0.123 0.000 1.034 516 V CB 0.569 32.345 31.823 -0.077 0.000 0.857 516 V HN -0.026 nan 8.190 nan 0.000 0.410 517 V N 1.500 121.209 119.914 -0.341 0.000 3.541 517 V HA 0.294 4.415 4.120 0.003 0.000 0.267 517 V C 0.873 176.759 176.094 -0.347 0.000 1.213 517 V CA 1.180 63.213 62.300 -0.445 0.000 1.149 517 V CB -0.685 30.553 31.823 -0.975 0.000 0.822 517 V HN 0.702 nan 8.190 nan 0.000 0.462 518 N N 0.967 119.507 118.700 -0.267 0.000 3.322 518 N HA 0.138 4.880 4.740 0.003 0.000 0.290 518 N C 0.418 175.854 175.510 -0.123 0.000 1.297 518 N CA 0.539 53.477 53.050 -0.187 0.000 1.167 518 N CB 0.283 38.675 38.487 -0.159 0.000 1.434 518 N HN 0.283 nan 8.380 nan 0.000 0.526 519 T N 0.378 114.864 114.554 -0.113 0.000 4.093 519 T HA -0.089 4.262 4.350 0.003 0.000 0.334 519 T C -2.071 172.592 174.700 -0.061 0.000 0.773 519 T CA 0.119 62.173 62.100 -0.076 0.000 1.900 519 T CB -0.655 68.178 68.868 -0.058 0.000 1.911 519 T HN 0.353 nan 8.240 nan 0.000 0.844 520 P HA 0.178 nan 4.420 nan 0.000 0.259 520 P C 0.836 178.112 177.300 -0.039 0.000 1.480 520 P CA -0.368 62.702 63.100 -0.051 0.000 0.842 520 P CB -0.108 31.558 31.700 -0.056 0.000 1.513 525 K N 0.318 120.698 120.400 -0.034 0.000 2.015 525 K HA -0.306 4.015 4.320 0.003 0.000 0.220 525 K C 1.503 178.092 176.600 -0.017 0.000 1.055 525 K CA 2.349 58.615 56.287 -0.035 0.000 0.951 525 K CB -0.069 32.409 32.500 -0.036 0.000 0.725 525 K HN 0.150 nan 8.250 nan 0.000 0.449 526 Q N 0.683 120.477 119.800 -0.011 0.000 1.906 526 Q HA -0.239 4.102 4.340 0.003 0.000 0.221 526 Q C 1.906 177.901 176.000 -0.009 0.000 1.021 526 Q CA 2.130 57.930 55.803 -0.006 0.000 0.880 526 Q CB -0.280 28.455 28.738 -0.005 0.000 0.966 526 Q HN 0.202 nan 8.270 nan 0.000 0.418 527 K N -0.038 120.354 120.400 -0.013 0.000 2.589 527 K HA -0.141 4.180 4.320 0.003 0.000 0.195 527 K C 1.323 177.913 176.600 -0.016 0.000 1.042 527 K CA 1.030 57.308 56.287 -0.016 0.000 0.940 527 K CB -0.243 32.246 32.500 -0.018 0.000 0.776 527 K HN 0.370 nan 8.250 nan 0.000 0.487 528 G N -0.010 108.781 108.800 -0.015 0.000 2.808 528 G HA2 -0.095 3.866 3.960 0.003 0.000 0.210 528 G HA3 -0.095 3.866 3.960 0.003 0.000 0.210 528 G C 1.296 176.195 174.900 -0.002 0.000 1.177 528 G CA 0.333 45.425 45.100 -0.014 0.000 0.853 528 G HN 0.187 nan 8.290 nan 0.000 0.625 529 V N 1.093 121.016 119.914 0.016 0.000 2.317 529 V HA -0.231 3.891 4.120 0.003 0.000 0.251 529 V C 2.887 178.991 176.094 0.017 0.000 1.065 529 V CA 3.096 65.429 62.300 0.056 0.000 1.049 529 V CB -1.895 29.970 31.823 0.070 0.000 0.651 529 V HN 0.520 nan 8.190 nan 0.000 0.450 530 T N -1.098 113.455 114.554 -0.002 0.000 2.737 530 T HA -0.167 4.184 4.350 0.003 0.000 0.265 530 T C 1.703 176.382 174.700 -0.035 0.000 1.038 530 T CA 1.820 63.910 62.100 -0.016 0.000 1.144 530 T CB -0.986 67.874 68.868 -0.014 0.000 0.866 530 T HN 0.477 nan 8.240 nan 0.000 0.434 531 N N 0.954 119.634 118.700 -0.035 0.000 2.443 531 N HA 0.127 4.869 4.740 0.003 0.000 0.184 531 N C 1.622 177.078 175.510 -0.090 0.000 1.037 531 N CA 0.510 53.533 53.050 -0.046 0.000 0.896 531 N CB -0.394 38.073 38.487 -0.033 0.000 0.959 531 N HN 0.412 nan 8.380 nan 0.000 0.442 532 L N -0.883 120.272 121.223 -0.113 0.000 2.168 532 L HA 0.035 4.376 4.340 0.003 0.000 0.203 532 L C 1.837 178.571 176.870 -0.226 0.000 1.078 532 L CA 0.289 54.983 54.840 -0.243 0.000 0.780 532 L CB -0.173 41.799 42.059 -0.146 0.000 0.939 532 L HN 0.180 nan 8.230 nan 0.000 0.451 533 L N -0.025 121.129 121.223 -0.115 0.000 2.131 533 L HA -0.208 4.134 4.340 0.003 0.000 0.210 533 L C 2.105 178.940 176.870 -0.058 0.000 1.092 533 L CA 1.669 56.458 54.840 -0.084 0.000 0.759 533 L CB -0.201 41.828 42.059 -0.050 0.000 0.903 533 L HN 0.109 nan 8.230 nan 0.000 0.435 534 I N -1.071 119.468 120.570 -0.052 0.000 2.130 534 I HA -0.208 3.964 4.170 0.003 0.000 0.232 534 I C 2.308 178.441 176.117 0.027 0.000 1.064 534 I CA 0.690 61.974 61.300 -0.025 0.000 1.338 534 I CB -0.416 37.567 38.000 -0.029 0.000 1.084 534 I HN 0.089 nan 8.210 nan 0.000 0.404 535 K N 0.779 121.209 120.400 0.051 0.000 2.144 535 K HA -0.205 4.117 4.320 0.003 0.000 0.209 535 K C 1.480 178.377 176.600 0.495 0.000 1.047 535 K CA 1.877 58.301 56.287 0.229 0.000 0.927 535 K CB -0.624 32.054 32.500 0.296 0.000 0.716 535 K HN 0.567 nan 8.250 nan 0.000 0.454 536 Y N -1.500 118.805 120.300 0.007 0.000 2.607 536 Y HA 0.220 4.771 4.550 0.001 0.000 0.266 536 Y C 1.670 177.588 175.900 0.031 0.000 1.178 536 Y CA -0.383 57.731 58.100 0.024 0.000 1.226 536 Y CB 0.892 39.347 38.460 -0.010 0.000 1.144 536 Y HN 0.105 nan 8.280 nan 0.000 0.528 537 G N -0.490 108.412 108.800 0.170 0.000 2.501 537 G HA2 0.046 4.008 3.960 0.003 0.000 0.211 537 G HA3 0.046 4.008 3.960 0.003 0.000 0.211 537 G C 0.999 175.994 174.900 0.159 0.000 1.409 537 G CA 0.130 45.275 45.100 0.074 0.000 0.531 537 G HN 0.016 nan 8.290 nan 0.000 1.086 538 I N 1.416 122.015 120.570 0.048 0.000 2.556 538 I HA 0.142 4.314 4.170 0.003 0.000 0.251 538 I C 1.181 177.198 176.117 -0.167 0.000 1.105 538 I CA 0.202 61.450 61.300 -0.088 0.000 1.436 538 I CB -0.775 37.158 38.000 -0.112 0.000 1.139 538 I HN 0.208 nan 8.210 nan 0.000 0.438 539 E N 3.040 123.202 120.200 -0.064 0.000 2.529 539 E HA -0.065 4.287 4.350 0.003 0.000 0.259 539 E C -0.518 176.033 176.600 -0.082 0.000 0.966 539 E CA 0.257 56.613 56.400 -0.072 0.000 0.937 539 E CB 0.588 30.287 29.700 -0.001 0.000 0.923 539 E HN 0.141 nan 8.360 nan 0.000 0.468 540 R N 2.987 123.411 120.500 -0.127 0.000 2.803 540 R HA 0.481 4.822 4.340 0.003 0.000 0.276 540 R C -0.828 175.426 176.300 -0.078 0.000 0.978 540 R CA -0.705 55.327 56.100 -0.114 0.000 0.939 540 R CB 1.894 32.108 30.300 -0.143 0.000 1.179 540 R HN 0.440 nan 8.270 nan 0.000 0.472 541 K N 1.781 122.143 120.400 -0.063 0.000 2.498 541 K HA 0.497 4.819 4.320 0.003 0.000 0.254 541 K C -2.774 173.804 176.600 -0.037 0.000 0.933 541 K CA -2.109 54.152 56.287 -0.044 0.000 0.806 541 K CB 2.076 34.555 32.500 -0.036 0.000 1.301 541 K HN 0.264 nan 8.250 nan 0.000 0.432 542 P HA 0.006 nan 4.420 nan 0.000 0.264 542 P C -1.240 176.054 177.300 -0.011 0.000 1.193 542 P CA 0.169 63.261 63.100 -0.013 0.000 0.763 542 P CB 0.608 32.305 31.700 -0.006 0.000 0.810 543 D N 0.902 121.298 120.400 -0.006 0.000 2.654 543 D HA 0.240 4.882 4.640 0.003 0.000 0.255 543 D C 0.608 176.913 176.300 0.008 0.000 1.101 543 D CA -0.389 53.609 54.000 -0.003 0.000 1.116 543 D CB 1.908 42.703 40.800 -0.008 0.000 1.348 543 D HN 0.223 nan 8.370 nan 0.000 0.609 544 S N -1.058 114.649 115.700 0.012 0.000 2.566 544 S HA -0.002 4.469 4.470 0.003 0.000 0.234 544 S C 1.509 176.120 174.600 0.019 0.000 1.075 544 S CA 1.268 59.479 58.200 0.018 0.000 0.926 544 S CB -0.290 62.922 63.200 0.019 0.000 0.811 544 S HN 0.570 nan 8.310 nan 0.000 0.518 545 T N 1.478 116.043 114.554 0.018 0.000 2.894 545 T HA 0.268 4.620 4.350 0.003 0.000 0.258 545 T C 0.311 175.039 174.700 0.045 0.000 1.043 545 T CA 0.595 62.706 62.100 0.017 0.000 1.141 545 T CB -0.222 68.655 68.868 0.016 0.000 0.873 545 T HN 0.270 nan 8.240 nan 0.000 0.449 546 K N 1.612 122.046 120.400 0.055 0.000 2.143 546 K HA 0.588 4.910 4.320 0.003 0.000 0.272 546 K C 1.024 177.665 176.600 0.067 0.000 1.001 546 K CA -0.366 55.982 56.287 0.100 0.000 0.915 546 K CB 1.028 33.558 32.500 0.050 0.000 1.047 546 K HN 0.213 nan 8.250 nan 0.000 0.458 547 G N 0.854 109.708 108.800 0.090 0.000 2.522 547 G HA2 -0.040 3.921 3.960 0.003 0.000 0.223 547 G HA3 -0.040 3.921 3.960 0.003 0.000 0.223 547 G C -0.433 174.477 174.900 0.018 0.000 1.565 547 G CA -0.420 44.704 45.100 0.039 0.000 1.053 547 G HN 0.526 nan 8.290 nan 0.000 0.547 548 T N 0.449 115.006 114.554 0.006 0.000 2.870 548 T HA 0.414 4.766 4.350 0.003 0.000 0.300 548 T C -0.326 174.351 174.700 -0.038 0.000 0.989 548 T CA 0.438 62.527 62.100 -0.018 0.000 1.139 548 T CB 0.756 69.612 68.868 -0.022 0.000 0.920 548 T HN 0.423 nan 8.240 nan 0.000 0.537 549 L N 2.813 123.995 121.223 -0.067 0.000 2.630 549 L HA 0.736 5.078 4.340 0.003 0.000 0.258 549 L C -0.823 175.958 176.870 -0.149 0.000 1.072 549 L CA -0.568 54.199 54.840 -0.121 0.000 0.885 549 L CB 2.097 44.089 42.059 -0.111 0.000 1.502 549 L HN 0.654 nan 8.230 nan 0.000 0.406 550 S N -0.244 115.307 115.700 -0.248 0.000 2.568 550 S HA 0.506 4.977 4.470 0.003 0.000 0.302 550 S C 0.361 174.838 174.600 -0.204 0.000 1.082 550 S CA -0.473 57.605 58.200 -0.203 0.000 1.009 550 S CB 1.342 64.407 63.200 -0.225 0.000 1.069 550 S HN 0.730 nan 8.310 nan 0.000 0.500 551 N N 0.468 119.125 118.700 -0.072 0.000 2.104 551 N HA -0.168 4.574 4.740 0.003 0.000 0.190 551 N C 1.524 177.031 175.510 -0.004 0.000 1.024 551 N CA 1.880 54.906 53.050 -0.040 0.000 0.853 551 N CB -0.346 38.129 38.487 -0.021 0.000 1.008 551 N HN 0.913 nan 8.380 nan 0.000 0.424 552 W N 2.407 123.689 121.300 -0.030 0.000 2.363 552 W HA -0.065 4.597 4.660 0.002 0.000 0.296 552 W C 1.887 178.397 176.519 -0.016 0.000 1.212 552 W CA 0.787 58.121 57.345 -0.019 0.000 1.260 552 W CB -0.620 28.837 29.460 -0.005 0.000 1.131 552 W HN 0.001 nan 8.180 nan 0.000 0.530 553 Q N 0.803 119.946 119.800 -1.096 0.000 2.181 553 Q HA -0.218 4.124 4.340 0.003 0.000 0.205 553 Q C 2.217 177.969 176.000 -0.414 0.000 0.980 553 Q CA 2.121 57.315 55.803 -1.014 0.000 0.862 553 Q CB -0.255 27.901 28.738 -0.971 0.000 0.905 553 Q HN 0.432 nan 8.270 nan 0.000 0.429 554 K N 0.431 120.673 120.400 -0.263 0.000 2.002 554 K HA -0.188 4.134 4.320 0.003 0.000 0.209 554 K C 2.138 178.696 176.600 -0.070 0.000 1.048 554 K CA 1.537 57.746 56.287 -0.130 0.000 0.930 554 K CB -0.006 32.443 32.500 -0.085 0.000 0.714 554 K HN 0.235 nan 8.250 nan 0.000 0.438 555 Q N 0.166 119.947 119.800 -0.032 0.000 2.096 555 Q HA -0.225 4.116 4.340 0.003 0.000 0.204 555 Q C 2.104 178.118 176.000 0.023 0.000 0.982 555 Q CA 1.719 57.534 55.803 0.019 0.000 0.850 555 Q CB -0.286 28.491 28.738 0.065 0.000 0.901 555 Q HN 0.241 nan 8.270 nan 0.000 0.422 556 M N 0.580 120.185 119.600 0.009 0.000 2.159 556 M HA -0.128 4.354 4.480 0.003 0.000 0.263 556 M C 1.624 177.906 176.300 -0.030 0.000 1.063 556 M CA 1.383 56.690 55.300 0.011 0.000 1.110 556 M CB -0.187 32.415 32.600 0.005 0.000 1.374 556 M HN 0.145 nan 8.290 nan 0.000 0.411 557 L N 0.460 121.647 121.223 -0.060 0.000 2.017 557 L HA -0.190 4.151 4.340 0.003 0.000 0.208 557 L C 1.945 178.829 176.870 0.024 0.000 1.073 557 L CA 1.947 56.765 54.840 -0.037 0.000 0.745 557 L CB -1.339 40.686 42.059 -0.056 0.000 0.894 557 L HN 0.302 nan 8.230 nan 0.000 0.432 558 D N -0.867 119.548 120.400 0.026 0.000 2.104 558 D HA -0.170 4.472 4.640 0.003 0.000 0.194 558 D C 2.329 178.676 176.300 0.078 0.000 0.994 558 D CA 1.036 55.069 54.000 0.054 0.000 0.830 558 D CB -0.169 40.656 40.800 0.041 0.000 0.959 558 D HN 0.265 nan 8.370 nan 0.000 0.452 559 R N 0.137 120.677 120.500 0.066 0.000 2.081 559 R HA -0.036 4.306 4.340 0.003 0.000 0.235 559 R C 2.591 178.971 176.300 0.134 0.000 1.131 559 R CA 0.524 56.670 56.100 0.078 0.000 0.960 559 R CB -0.544 29.791 30.300 0.060 0.000 0.856 559 R HN 0.267 nan 8.270 nan 0.000 0.436 560 L N 0.970 122.274 121.223 0.134 0.000 2.046 560 L HA -0.202 4.140 4.340 0.003 0.000 0.208 560 L C 2.087 179.201 176.870 0.407 0.000 1.077 560 L CA 1.167 56.160 54.840 0.255 0.000 0.747 560 L CB -0.474 41.608 42.059 0.038 0.000 0.896 560 L HN 0.201 nan 8.230 nan 0.000 0.432 561 N N -0.109 118.745 118.700 0.257 0.000 2.142 561 N HA -0.164 4.578 4.740 0.003 0.000 0.186 561 N C 1.726 177.383 175.510 0.245 0.000 1.023 561 N CA 1.185 54.383 53.050 0.245 0.000 0.852 561 N CB -0.106 38.483 38.487 0.171 0.000 0.998 561 N HN 0.449 nan 8.380 nan 0.000 0.424 562 E N 1.137 121.461 120.200 0.206 0.000 2.051 562 E HA -0.097 4.254 4.350 0.003 0.000 0.192 562 E C 2.010 178.748 176.600 0.230 0.000 0.991 562 E CA 1.103 57.629 56.400 0.211 0.000 0.799 562 E CB -0.138 29.645 29.700 0.139 0.000 0.748 562 E HN 0.319 nan 8.360 nan 0.000 0.449 563 A N 1.400 124.328 122.820 0.181 0.000 1.986 563 A HA -0.195 4.126 4.320 0.003 0.000 0.220 563 A C 2.554 180.238 177.584 0.167 0.000 1.171 563 A CA 1.864 53.987 52.037 0.143 0.000 0.640 563 A CB -0.943 18.189 19.000 0.221 0.000 0.811 563 A HN 0.264 nan 8.150 nan 0.000 0.451 564 V N -2.980 117.054 119.914 0.200 0.000 2.667 564 V HA -0.132 3.989 4.120 0.003 0.000 0.252 564 V C 2.001 178.221 176.094 0.211 0.000 1.065 564 V CA 1.805 64.194 62.300 0.148 0.000 1.083 564 V CB -0.669 31.315 31.823 0.269 0.000 0.692 564 V HN 0.326 nan 8.190 nan 0.000 0.468 565 K N 0.225 120.793 120.400 0.279 0.000 1.991 565 K HA -0.152 4.170 4.320 0.003 0.000 0.212 565 K C 1.995 178.701 176.600 0.177 0.000 1.049 565 K CA 1.992 58.422 56.287 0.237 0.000 0.932 565 K CB -0.957 31.689 32.500 0.242 0.000 0.717 565 K HN 0.578 nan 8.250 nan 0.000 0.441 566 Y N 1.743 122.072 120.300 0.049 0.000 2.821 566 Y HA -0.153 4.398 4.550 0.003 0.000 0.300 566 Y C 1.773 177.670 175.900 -0.006 0.000 1.162 566 Y CA 0.973 59.087 58.100 0.024 0.000 1.424 566 Y CB -0.616 37.862 38.460 0.030 0.000 0.972 566 Y HN 0.133 nan 8.280 nan 0.000 0.561 567 T N -3.057 111.550 114.554 0.089 0.000 2.985 567 T HA 0.327 4.678 4.350 0.003 0.000 0.254 567 T C 1.592 176.283 174.700 -0.015 0.000 1.021 567 T CA 0.604 62.697 62.100 -0.011 0.000 0.957 567 T CB 0.529 69.305 68.868 -0.153 0.000 1.047 567 T HN 0.359 nan 8.240 nan 0.000 0.511 568 G N 1.304 110.115 108.800 0.018 0.000 2.154 568 G HA2 -0.226 3.736 3.960 0.003 0.000 0.186 568 G HA3 -0.226 3.736 3.960 0.003 0.000 0.186 568 G C -0.188 174.741 174.900 0.048 0.000 1.000 568 G CA -0.534 44.571 45.100 0.008 0.000 0.664 568 G HN 0.517 nan 8.290 nan 0.000 0.513 569 Y N 2.505 122.805 120.300 0.000 0.000 2.539 569 Y HA 0.465 5.016 4.550 0.002 0.000 0.352 569 Y C 1.717 177.634 175.900 0.028 0.000 1.004 569 Y CA 0.791 58.919 58.100 0.047 0.000 1.278 569 Y CB 1.085 39.628 38.460 0.138 0.000 1.136 569 Y HN 0.255 nan 8.280 nan 0.000 0.528 570 T N 1.714 115.937 114.554 -0.551 0.000 2.809 570 T HA -0.050 4.302 4.350 0.003 0.000 0.260 570 T C 2.135 176.465 174.700 -0.618 0.000 1.039 570 T CA 1.190 63.024 62.100 -0.443 0.000 1.141 570 T CB -0.840 67.867 68.868 -0.269 0.000 0.869 570 T HN 0.822 nan 8.240 nan 0.000 0.437 571 G N 1.039 109.216 108.800 -1.039 0.000 2.928 571 G HA2 0.190 4.151 3.960 0.003 0.000 0.223 571 G HA3 0.190 4.151 3.960 0.003 0.000 0.223 571 G C 1.132 175.906 174.900 -0.211 0.000 1.074 571 G CA 0.674 45.395 45.100 -0.631 0.000 0.703 571 G HN 1.394 nan 8.290 nan 0.000 0.629 572 G N -0.546 108.171 108.800 -0.139 0.000 2.516 572 G HA2 -0.164 3.797 3.960 0.003 0.000 0.220 572 G HA3 -0.164 3.797 3.960 0.003 0.000 0.220 572 G C -0.703 174.358 174.900 0.267 0.000 1.165 572 G CA 0.006 45.154 45.100 0.080 0.000 1.013 572 G HN 0.367 nan 8.290 nan 0.000 0.590 573 D N -0.399 120.108 120.400 0.179 0.000 2.362 573 D HA 0.485 5.127 4.640 0.003 0.000 0.242 573 D C 0.993 177.358 176.300 0.109 0.000 1.132 573 D CA 0.429 54.520 54.000 0.152 0.000 0.907 573 D CB 1.773 42.627 40.800 0.091 0.000 1.195 573 D HN 0.529 nan 8.370 nan 0.000 0.429 574 V N 1.184 121.103 119.914 0.008 0.000 3.548 574 V HA 0.088 4.210 4.120 0.003 0.000 0.279 574 V C -0.373 175.655 176.094 -0.110 0.000 1.446 574 V CA 0.283 62.447 62.300 -0.227 0.000 1.023 574 V CB 0.878 32.396 31.823 -0.508 0.000 0.820 574 V HN 0.290 nan 8.190 nan 0.000 0.438 575 V N 2.118 122.057 119.914 0.043 0.000 2.380 575 V HA 0.471 4.593 4.120 0.003 0.000 0.286 575 V C 0.235 176.332 176.094 0.004 0.000 1.015 575 V CA -0.468 61.869 62.300 0.062 0.000 0.834 575 V CB 1.428 33.332 31.823 0.134 0.000 1.009 575 V HN 0.378 nan 8.190 nan 0.000 0.428 576 N N 3.463 122.147 118.700 -0.027 0.000 2.254 576 N HA 0.126 4.867 4.740 0.003 0.000 0.190 576 N C 0.371 175.941 175.510 0.099 0.000 1.107 576 N CA 0.211 53.295 53.050 0.057 0.000 0.869 576 N CB 0.588 39.164 38.487 0.149 0.000 0.983 576 N HN 0.933 nan 8.380 nan 0.000 0.487 577 H N -2.870 116.211 119.070 0.019 0.000 2.883 577 H HA 0.364 4.922 4.556 0.002 0.000 0.277 577 H C 0.116 175.426 175.328 -0.031 0.000 1.451 577 H CA -0.722 55.324 56.048 -0.004 0.000 1.157 577 H CB 0.077 29.846 29.762 0.012 0.000 1.851 577 H HN -0.101 nan 8.280 nan 0.000 0.566 578 G N 0.246 109.113 108.800 0.111 0.000 2.680 578 G HA2 0.297 4.258 3.960 0.003 0.000 0.274 578 G HA3 0.297 4.258 3.960 0.003 0.000 0.274 578 G C 0.108 174.999 174.900 -0.015 0.000 1.292 578 G CA 0.457 45.555 45.100 -0.003 0.000 1.007 578 G HN 0.851 nan 8.290 nan 0.000 0.578 579 T N -2.589 111.904 114.554 -0.101 0.000 2.899 579 T HA 0.333 4.684 4.350 0.003 0.000 0.284 579 T C 1.075 175.706 174.700 -0.116 0.000 1.004 579 T CA 0.008 62.016 62.100 -0.153 0.000 1.043 579 T CB 1.807 70.500 68.868 -0.291 0.000 1.013 579 T HN 0.512 nan 8.240 nan 0.000 0.518 580 E N 0.299 120.416 120.200 -0.137 0.000 2.267 580 E HA -0.171 4.181 4.350 0.003 0.000 0.197 580 E C 1.821 178.295 176.600 -0.211 0.000 0.998 580 E CA 1.206 57.551 56.400 -0.093 0.000 0.830 580 E CB -0.387 29.312 29.700 -0.001 0.000 0.751 580 E HN 0.556 nan 8.360 nan 0.000 0.491 581 Q N 0.197 119.764 119.800 -0.389 0.000 2.500 581 Q HA -0.060 4.281 4.340 0.003 0.000 0.213 581 Q C 0.442 176.301 176.000 -0.235 0.000 0.974 581 Q CA 0.930 56.459 55.803 -0.456 0.000 0.918 581 Q CB 0.241 28.517 28.738 -0.771 0.000 0.980 581 Q HN 0.466 nan 8.270 nan 0.000 0.505 582 D N -0.570 119.753 120.400 -0.129 0.000 2.469 582 D HA -0.016 4.626 4.640 0.003 0.000 0.213 582 D C 0.008 176.283 176.300 -0.041 0.000 1.135 582 D CA -0.068 53.905 54.000 -0.045 0.000 0.834 582 D CB 0.219 41.014 40.800 -0.008 0.000 1.009 582 D HN 0.077 nan 8.370 nan 0.000 0.507 583 N N 2.018 120.692 118.700 -0.043 0.000 2.739 583 N HA -0.010 4.731 4.740 0.003 0.000 0.266 583 N C 0.586 176.083 175.510 -0.022 0.000 1.168 583 N CA 0.260 53.313 53.050 0.004 0.000 1.055 583 N CB 0.242 38.754 38.487 0.042 0.000 1.393 583 N HN 0.038 nan 8.380 nan 0.000 0.514 584 E N 1.127 121.301 120.200 -0.043 0.000 2.447 584 E HA 0.011 4.363 4.350 0.003 0.000 0.195 584 E C 0.518 177.044 176.600 -0.122 0.000 1.028 584 E CA 0.456 56.810 56.400 -0.076 0.000 0.876 584 E CB 0.469 30.125 29.700 -0.073 0.000 0.885 584 E HN 0.666 nan 8.360 nan 0.000 0.500 585 E N -0.269 119.821 120.200 -0.184 0.000 2.251 585 E HA 0.054 4.405 4.350 0.003 0.000 0.194 585 E C -0.155 175.943 176.600 -0.836 0.000 0.964 585 E CA 0.390 56.471 56.400 -0.532 0.000 0.868 585 E CB 0.450 29.706 29.700 -0.739 0.000 0.828 585 E HN 0.120 nan 8.360 nan 0.000 0.481 586 F N 0.994 120.932 119.950 -0.021 0.000 2.584 586 F HA 0.328 4.857 4.527 0.002 0.000 0.328 586 F C -2.540 173.258 175.800 -0.003 0.000 1.407 586 F CA -2.437 55.549 58.000 -0.023 0.000 1.145 586 F CB 0.952 39.913 39.000 -0.064 0.000 1.440 586 F HN -0.216 nan 8.300 nan 0.000 0.580 587 P HA 0.109 nan 4.420 nan 0.000 0.272 587 P C -0.393 176.981 177.300 0.123 0.000 1.223 587 P CA 0.093 63.270 63.100 0.130 0.000 0.784 587 P CB 0.890 32.680 31.700 0.149 0.000 0.923 588 E N 1.554 121.839 120.200 0.142 0.000 2.224 588 E HA 0.225 4.576 4.350 0.003 0.000 0.265 588 E C -0.710 175.919 176.600 0.048 0.000 0.878 588 E CA -0.735 55.719 56.400 0.090 0.000 0.759 588 E CB 2.306 32.080 29.700 0.124 0.000 1.164 588 E HN 0.321 nan 8.360 nan 0.000 0.414 589 K N 3.297 123.603 120.400 -0.157 0.000 2.253 589 K HA 0.201 4.522 4.320 0.003 0.000 0.277 589 K C -0.953 175.528 176.600 -0.199 0.000 1.053 589 K CA -0.376 55.605 56.287 -0.509 0.000 0.892 589 K CB 0.689 32.704 32.500 -0.808 0.000 1.102 589 K HN 0.348 nan 8.250 nan 0.000 0.469 590 D N 3.067 123.487 120.400 0.034 0.000 2.185 590 D HA 0.136 4.778 4.640 0.003 0.000 0.247 590 D C 0.470 176.864 176.300 0.158 0.000 1.027 590 D CA -0.524 53.533 54.000 0.095 0.000 0.861 590 D CB 1.708 42.577 40.800 0.114 0.000 1.202 590 D HN 0.507 nan 8.370 nan 0.000 0.453 591 N N 1.071 119.826 118.700 0.090 0.000 2.047 591 N HA -0.095 4.646 4.740 0.003 0.000 0.193 591 N C 0.071 175.629 175.510 0.080 0.000 1.055 591 N CA 1.028 54.140 53.050 0.104 0.000 0.847 591 N CB 0.055 38.576 38.487 0.057 0.000 1.038 591 N HN 0.539 nan 8.380 nan 0.000 0.427 592 E N 0.647 120.871 120.200 0.040 0.000 2.249 592 E HA 0.348 4.700 4.350 0.003 0.000 0.280 592 E C -0.331 176.259 176.600 -0.017 0.000 1.016 592 E CA -0.262 56.144 56.400 0.010 0.000 0.830 592 E CB 1.704 31.418 29.700 0.024 0.000 1.081 592 E HN 0.119 nan 8.360 nan 0.000 0.395 593 I N 2.993 123.522 120.570 -0.070 0.000 2.498 593 I HA 0.240 4.412 4.170 0.003 0.000 0.290 593 I C -0.809 175.307 176.117 -0.002 0.000 1.032 593 I CA -0.775 60.461 61.300 -0.106 0.000 1.073 593 I CB 1.144 38.928 38.000 -0.361 0.000 1.251 593 I HN 0.525 nan 8.210 nan 0.000 0.426 594 F N 7.598 127.517 119.950 -0.050 0.000 2.411 594 F HA 0.583 5.111 4.527 0.003 0.000 0.350 594 F C -0.301 175.501 175.800 0.003 0.000 1.114 594 F CA -0.340 57.642 58.000 -0.031 0.000 1.135 594 F CB 0.669 39.656 39.000 -0.021 0.000 1.120 594 F HN 0.225 nan 8.300 nan 0.000 0.495 595 I N 7.372 127.586 120.570 -0.594 0.000 2.569 595 I HA 0.398 4.570 4.170 0.003 0.000 0.296 595 I C -0.785 175.056 176.117 -0.459 0.000 1.028 595 I CA -0.866 60.185 61.300 -0.415 0.000 1.082 595 I CB 2.207 39.981 38.000 -0.377 0.000 1.264 595 I HN 0.422 nan 8.210 nan 0.000 0.429 596 I N 5.093 125.570 120.570 -0.155 0.000 2.411 596 I HA 0.196 4.368 4.170 0.003 0.000 0.284 596 I C -0.504 175.609 176.117 -0.006 0.000 1.012 596 I CA -0.720 60.593 61.300 0.023 0.000 1.119 596 I CB 1.402 39.509 38.000 0.180 0.000 1.261 596 I HN 0.631 nan 8.210 nan 0.000 0.448 597 N N 8.043 126.715 118.700 -0.048 0.000 2.467 597 N HA 0.253 4.995 4.740 0.003 0.000 0.262 597 N C -1.936 173.376 175.510 -0.330 0.000 1.234 597 N CA -1.953 50.897 53.050 -0.332 0.000 0.952 597 N CB 0.079 38.444 38.487 -0.203 0.000 1.158 597 N HN 0.269 nan 8.380 nan 0.000 0.463 598 P HA -0.120 nan 4.420 nan 0.000 0.234 598 P C 0.162 177.390 177.300 -0.120 0.000 1.162 598 P CA 1.047 64.004 63.100 -0.237 0.000 0.759 598 P CB 0.329 31.916 31.700 -0.189 0.000 0.813 599 E N -0.719 119.404 120.200 -0.129 0.000 2.250 599 E HA 0.099 4.450 4.350 0.003 0.000 0.192 599 E C 1.658 178.225 176.600 -0.054 0.000 0.986 599 E CA 1.022 57.382 56.400 -0.067 0.000 0.849 599 E CB -0.285 29.380 29.700 -0.057 0.000 0.797 599 E HN 0.335 nan 8.360 nan 0.000 0.482 600 G N 1.679 110.447 108.800 -0.052 0.000 2.159 600 G HA2 -0.187 3.774 3.960 0.003 0.000 0.170 600 G HA3 -0.187 3.774 3.960 0.003 0.000 0.170 600 G C -0.093 174.730 174.900 -0.128 0.000 1.007 600 G CA -0.158 44.920 45.100 -0.038 0.000 0.672 600 G HN 0.213 nan 8.290 nan 0.000 0.507 601 E N -0.440 119.704 120.200 -0.094 0.000 2.250 601 E HA 0.659 5.010 4.350 0.003 0.000 0.269 601 E C -0.309 176.324 176.600 0.055 0.000 1.018 601 E CA -0.740 55.576 56.400 -0.139 0.000 0.873 601 E CB 1.096 30.762 29.700 -0.057 0.000 1.134 601 E HN 0.246 nan 8.360 nan 0.000 0.403 602 F N 2.086 122.002 119.950 -0.057 0.000 2.420 602 F HA 0.500 5.028 4.527 0.002 0.000 0.342 602 F C 0.254 175.950 175.800 -0.174 0.000 1.113 602 F CA -0.859 57.028 58.000 -0.188 0.000 1.059 602 F CB 0.895 39.911 39.000 0.028 0.000 1.128 602 F HN 0.102 nan 8.300 nan 0.000 0.475 603 I N 3.947 124.425 120.570 -0.154 0.000 2.686 603 I HA 0.382 4.553 4.170 0.003 0.000 0.295 603 I C -1.447 174.546 176.117 -0.206 0.000 1.114 603 I CA -0.932 60.301 61.300 -0.112 0.000 1.038 603 I CB 2.839 40.784 38.000 -0.092 0.000 1.238 603 I HN 0.407 nan 8.210 nan 0.000 0.420 604 L N 4.292 125.475 121.223 -0.067 0.000 2.406 604 L HA 0.468 4.810 4.340 0.003 0.000 0.270 604 L C -0.215 176.622 176.870 -0.055 0.000 0.982 604 L CA 0.103 54.929 54.840 -0.023 0.000 0.843 604 L CB 1.762 43.885 42.059 0.107 0.000 1.225 604 L HN 0.568 nan 8.230 nan 0.000 0.412 605 T N 3.759 118.239 114.554 -0.124 0.000 2.928 605 T HA 0.081 4.433 4.350 0.003 0.000 0.305 605 T C 1.176 175.855 174.700 -0.036 0.000 1.035 605 T CA 0.090 62.128 62.100 -0.104 0.000 1.145 605 T CB 0.718 69.488 68.868 -0.164 0.000 0.963 605 T HN 0.587 nan 8.240 nan 0.000 0.545 606 K N 2.294 122.687 120.400 -0.011 0.000 2.361 606 K HA 0.077 4.398 4.320 0.003 0.000 0.196 606 K C 0.839 177.452 176.600 0.023 0.000 1.039 606 K CA 0.330 56.623 56.287 0.010 0.000 1.001 606 K CB 0.160 32.669 32.500 0.015 0.000 0.795 606 K HN 0.709 nan 8.250 nan 0.000 0.495 607 N N -2.139 116.576 118.700 0.025 0.000 3.127 607 N HA -0.089 4.652 4.740 0.003 0.000 0.239 607 N C -0.196 175.383 175.510 0.115 0.000 1.407 607 N CA -0.724 52.372 53.050 0.076 0.000 0.891 607 N CB -0.032 38.496 38.487 0.068 0.000 1.447 607 N HN -0.036 nan 8.380 nan 0.000 0.507 608 W N 1.256 122.526 121.300 -0.050 0.000 2.290 608 W HA -0.286 4.375 4.660 0.003 0.000 0.328 608 W C 1.109 177.587 176.519 -0.068 0.000 1.272 608 W CA 2.679 59.999 57.345 -0.042 0.000 1.262 608 W CB 0.067 29.507 29.460 -0.034 0.000 1.151 608 W HN 0.728 nan 8.180 nan 0.000 0.473 609 E N -0.226 120.024 120.200 0.083 0.000 2.085 609 E HA -0.291 4.061 4.350 0.003 0.000 0.194 609 E C 2.109 178.613 176.600 -0.159 0.000 0.994 609 E CA 2.060 58.405 56.400 -0.092 0.000 0.801 609 E CB -0.932 28.754 29.700 -0.022 0.000 0.743 609 E HN 0.320 nan 8.360 nan 0.000 0.453 610 M N -0.038 119.511 119.600 -0.086 0.000 2.175 610 M HA -0.170 4.312 4.480 0.003 0.000 0.264 610 M C 1.716 177.951 176.300 -0.107 0.000 1.063 610 M CA 1.421 56.675 55.300 -0.077 0.000 1.119 610 M CB -0.060 32.522 32.600 -0.029 0.000 1.377 610 M HN 0.097 nan 8.290 nan 0.000 0.415 611 T N 0.186 114.635 114.554 -0.175 0.000 2.674 611 T HA -0.110 4.241 4.350 0.003 0.000 0.265 611 T C 1.608 176.186 174.700 -0.203 0.000 1.039 611 T CA 1.635 63.612 62.100 -0.204 0.000 1.150 611 T CB -0.914 67.757 68.868 -0.329 0.000 0.864 611 T HN 0.678 nan 8.240 nan 0.000 0.427 612 G N 1.272 109.783 108.800 -0.483 0.000 2.469 612 G HA2 -0.301 3.660 3.960 0.003 0.000 0.219 612 G HA3 -0.301 3.660 3.960 0.003 0.000 0.219 612 G C 1.554 176.183 174.900 -0.451 0.000 1.150 612 G CA 1.115 45.738 45.100 -0.795 0.000 0.763 612 G HN 0.445 nan 8.290 nan 0.000 0.561 613 R N -0.490 119.834 120.500 -0.293 0.000 2.070 613 R HA -0.084 4.257 4.340 0.003 0.000 0.232 613 R C 2.332 178.565 176.300 -0.112 0.000 1.138 613 R CA 1.658 57.644 56.100 -0.190 0.000 0.936 613 R CB -0.617 29.606 30.300 -0.128 0.000 0.839 613 R HN 0.352 nan 8.270 nan 0.000 0.429 614 F N 1.234 121.070 119.950 -0.191 0.000 2.154 614 F HA -0.241 4.287 4.527 0.002 0.000 0.301 614 F C 1.920 177.598 175.800 -0.204 0.000 1.087 614 F CA 1.598 59.501 58.000 -0.162 0.000 1.274 614 F CB -0.035 38.889 39.000 -0.126 0.000 1.009 614 F HN 0.064 nan 8.300 nan 0.000 0.485 615 I N 0.737 121.375 120.570 0.115 0.000 2.202 615 I HA -0.292 3.880 4.170 0.003 0.000 0.242 615 I C 2.497 178.482 176.117 -0.220 0.000 1.091 615 I CA 1.884 63.156 61.300 -0.047 0.000 1.368 615 I CB -0.787 37.184 38.000 -0.049 0.000 1.058 615 I HN 0.307 nan 8.210 nan 0.000 0.410 616 E N 1.782 121.860 120.200 -0.204 0.000 2.077 616 E HA -0.304 4.048 4.350 0.003 0.000 0.193 616 E C 2.149 178.634 176.600 -0.192 0.000 0.989 616 E CA 1.278 57.567 56.400 -0.184 0.000 0.800 616 E CB -0.433 29.164 29.700 -0.172 0.000 0.746 616 E HN 0.411 nan 8.360 nan 0.000 0.452 617 K N 0.785 121.048 120.400 -0.229 0.000 2.032 617 K HA -0.147 4.175 4.320 0.003 0.000 0.209 617 K C 1.542 177.975 176.600 -0.278 0.000 1.048 617 K CA 1.811 57.954 56.287 -0.240 0.000 0.927 617 K CB 0.018 32.353 32.500 -0.274 0.000 0.712 617 K HN 0.138 nan 8.250 nan 0.000 0.441 618 N N -0.652 117.789 118.700 -0.431 0.000 2.250 618 N HA 0.122 4.863 4.740 0.003 0.000 0.190 618 N C 1.348 176.589 175.510 -0.448 0.000 1.116 618 N CA 0.456 53.240 53.050 -0.443 0.000 0.881 618 N CB 0.759 38.829 38.487 -0.695 0.000 1.006 618 N HN 0.258 nan 8.380 nan 0.000 0.491 619 I N -0.673 119.655 120.570 -0.403 0.000 3.809 619 I HA -0.025 4.147 4.170 0.003 0.000 0.245 619 I C 1.781 177.849 176.117 -0.082 0.000 1.119 619 I CA 0.309 61.416 61.300 -0.321 0.000 1.597 619 I CB -0.258 37.469 38.000 -0.455 0.000 1.605 619 I HN -0.185 nan 8.210 nan 0.000 0.441 620 T N 0.530 114.995 114.554 -0.147 0.000 3.139 620 T HA -0.037 4.314 4.350 0.003 0.000 0.267 620 T C 1.353 176.047 174.700 -0.010 0.000 1.164 620 T CA 1.438 63.509 62.100 -0.048 0.000 1.075 620 T CB -0.360 68.461 68.868 -0.079 0.000 0.904 620 T HN 0.550 nan 8.240 nan 0.000 0.540 621 G N -0.332 108.446 108.800 -0.037 0.000 2.784 621 G HA2 0.139 4.101 3.960 0.003 0.000 0.208 621 G HA3 0.139 4.101 3.960 0.003 0.000 0.208 621 G C 1.004 175.917 174.900 0.021 0.000 1.120 621 G CA -0.134 44.953 45.100 -0.022 0.000 0.774 621 G HN 0.332 nan 8.290 nan 0.000 0.528 622 K N 0.962 121.410 120.400 0.080 0.000 2.896 622 K HA 0.249 4.571 4.320 0.003 0.000 0.210 622 K C 0.092 176.797 176.600 0.174 0.000 1.116 622 K CA -0.100 56.276 56.287 0.148 0.000 1.050 622 K CB 0.159 32.787 32.500 0.214 0.000 0.812 622 K HN 0.003 nan 8.250 nan 0.000 0.462 623 D N -1.178 119.275 120.400 0.089 0.000 2.876 623 D HA -0.226 4.416 4.640 0.003 0.000 0.196 623 D C -0.659 175.600 176.300 -0.070 0.000 1.014 623 D CA 1.087 55.073 54.000 -0.024 0.000 1.012 623 D CB -1.087 39.641 40.800 -0.120 0.000 1.080 623 D HN 0.268 nan 8.370 nan 0.000 0.438 624 Y N 0.519 120.840 120.300 0.035 0.000 2.308 624 Y HA 0.432 4.984 4.550 0.003 0.000 0.329 624 Y C 0.801 176.740 175.900 0.065 0.000 1.111 624 Y CA -0.981 57.153 58.100 0.057 0.000 1.179 624 Y CB 0.788 39.321 38.460 0.122 0.000 1.201 624 Y HN -0.056 nan 8.280 nan 0.000 0.483 625 L N 4.735 126.063 121.223 0.174 0.000 2.426 625 L HA 0.294 4.635 4.340 0.003 0.000 0.271 625 L C -1.253 175.791 176.870 0.289 0.000 1.169 625 L CA -0.389 54.537 54.840 0.143 0.000 0.836 625 L CB -0.209 41.838 42.059 -0.020 0.000 1.112 625 L HN 0.668 nan 8.230 nan 0.000 0.465 626 Y N 4.662 125.055 120.300 0.155 0.000 2.620 626 Y HA 0.508 5.060 4.550 0.002 0.000 0.331 626 Y C -1.776 174.238 175.900 0.189 0.000 1.173 626 Y CA -1.088 57.100 58.100 0.146 0.000 1.076 626 Y CB 1.190 39.699 38.460 0.083 0.000 1.336 626 Y HN 0.686 nan 8.280 nan 0.000 0.459 627 Y N 3.388 123.673 120.300 -0.025 0.000 2.544 627 Y HA 0.755 5.307 4.550 0.003 0.000 0.342 627 Y C -1.830 173.959 175.900 -0.185 0.000 1.062 627 Y CA -1.794 56.279 58.100 -0.044 0.000 1.023 627 Y CB 1.007 39.367 38.460 -0.165 0.000 1.308 627 Y HN 0.541 nan 8.280 nan 0.000 0.457 628 F N 0.075 120.019 119.950 -0.011 0.000 2.523 628 F HA 0.577 5.106 4.527 0.003 0.000 0.329 628 F C -0.151 175.395 175.800 -0.424 0.000 1.061 628 F CA -2.123 55.675 58.000 -0.336 0.000 0.967 628 F CB 0.940 39.689 39.000 -0.418 0.000 1.218 628 F HN 0.723 nan 8.300 nan 0.000 0.480 629 N N 1.515 119.943 118.700 -0.453 0.000 2.236 629 N HA -0.052 4.690 4.740 0.003 0.000 0.274 629 N C 0.747 176.098 175.510 -0.265 0.000 1.339 629 N CA 0.146 52.831 53.050 -0.608 0.000 0.845 629 N CB 0.414 38.127 38.487 -1.290 0.000 1.091 629 N HN 0.617 nan 8.380 nan 0.000 0.489 630 R N 1.416 121.841 120.500 -0.124 0.000 2.377 630 R HA -0.071 4.271 4.340 0.003 0.000 0.207 630 R C 0.961 177.279 176.300 0.030 0.000 1.075 630 R CA 0.521 56.614 56.100 -0.012 0.000 1.035 630 R CB 0.064 30.337 30.300 -0.044 0.000 0.857 630 R HN 0.451 nan 8.270 nan 0.000 0.475 631 S N -0.727 114.943 115.700 -0.049 0.000 2.492 631 S HA 0.112 4.583 4.470 0.003 0.000 0.218 631 S C 0.158 174.860 174.600 0.170 0.000 1.016 631 S CA -0.307 57.913 58.200 0.034 0.000 0.916 631 S CB 0.183 63.380 63.200 -0.004 0.000 0.791 631 S HN 0.254 nan 8.310 nan 0.000 0.513 632 Y N 2.682 123.034 120.300 0.087 0.000 2.757 632 Y HA -0.104 4.448 4.550 0.003 0.000 0.344 632 Y C 1.015 176.909 175.900 -0.010 0.000 1.263 632 Y CA -0.253 57.852 58.100 0.007 0.000 1.493 632 Y CB 0.151 38.569 38.460 -0.070 0.000 1.342 632 Y HN 0.245 nan 8.280 nan 0.000 0.627 633 N N 0.803 119.498 118.700 -0.009 0.000 2.693 633 N HA -0.214 4.528 4.740 0.003 0.000 0.249 633 N C -1.015 174.551 175.510 0.094 0.000 1.119 633 N CA 1.323 54.337 53.050 -0.061 0.000 0.717 633 N CB -1.006 37.538 38.487 0.094 0.000 1.071 633 N HN 0.592 nan 8.380 nan 0.000 0.555 634 K N -0.489 119.967 120.400 0.094 0.000 2.533 634 K HA 0.546 4.868 4.320 0.003 0.000 0.284 634 K C -0.339 176.423 176.600 0.268 0.000 1.025 634 K CA -0.750 55.665 56.287 0.213 0.000 0.900 634 K CB 1.454 34.038 32.500 0.140 0.000 1.519 634 K HN -0.096 nan 8.250 nan 0.000 0.432 635 I N 2.452 123.151 120.570 0.214 0.000 2.287 635 I HA 0.176 4.347 4.170 0.003 0.000 0.290 635 I C 0.064 176.221 176.117 0.068 0.000 1.069 635 I CA -0.464 60.936 61.300 0.167 0.000 1.237 635 I CB 1.000 39.059 38.000 0.098 0.000 1.418 635 I HN 0.631 nan 8.210 nan 0.000 0.481 636 A N 8.698 131.546 122.820 0.046 0.000 2.566 636 A HA 0.141 4.462 4.320 0.003 0.000 0.245 636 A C -1.507 176.022 177.584 -0.091 0.000 1.056 636 A CA -0.724 51.290 52.037 -0.037 0.000 0.757 636 A CB -0.238 18.729 19.000 -0.055 0.000 0.979 636 A HN 0.534 nan 8.150 nan 0.000 0.508 637 P HA -0.120 nan 4.420 nan 0.000 0.219 637 P C 1.580 178.749 177.300 -0.218 0.000 1.146 637 P CA 1.724 64.741 63.100 -0.139 0.000 0.808 637 P CB 0.192 31.816 31.700 -0.127 0.000 0.779 638 G N 0.905 109.428 108.800 -0.462 0.000 2.662 638 G HA2 -0.209 3.752 3.960 0.003 0.000 0.215 638 G HA3 -0.209 3.752 3.960 0.003 0.000 0.215 638 G C 1.135 175.913 174.900 -0.203 0.000 1.310 638 G CA 0.667 45.324 45.100 -0.739 0.000 0.849 638 G HN 0.422 nan 8.290 nan 0.000 0.568 639 N N -0.527 118.104 118.700 -0.115 0.000 2.461 639 N HA 0.004 4.745 4.740 0.003 0.000 0.188 639 N C 0.125 175.659 175.510 0.041 0.000 1.134 639 N CA 0.423 53.535 53.050 0.105 0.000 0.878 639 N CB 0.151 38.760 38.487 0.203 0.000 0.972 639 N HN -0.016 nan 8.380 nan 0.000 0.456 640 K N -0.816 119.580 120.400 -0.006 0.000 3.230 640 K HA -0.158 4.164 4.320 0.003 0.000 0.285 640 K C -0.254 176.378 176.600 0.052 0.000 1.196 640 K CA 0.760 57.058 56.287 0.018 0.000 0.838 640 K CB -2.303 30.209 32.500 0.021 0.000 1.262 640 K HN 0.555 nan 8.250 nan 0.000 0.492 641 A N 0.489 123.339 122.820 0.051 0.000 2.407 641 A HA 0.404 4.725 4.320 0.003 0.000 0.248 641 A C -0.325 177.338 177.584 0.132 0.000 1.082 641 A CA -0.072 52.007 52.037 0.071 0.000 0.785 641 A CB 0.184 19.210 19.000 0.044 0.000 1.020 641 A HN 0.319 nan 8.150 nan 0.000 0.489 642 Y N 2.915 123.209 120.300 -0.010 0.000 2.749 642 Y HA 0.541 5.093 4.550 0.003 0.000 0.343 642 Y C -0.820 175.069 175.900 -0.019 0.000 1.015 642 Y CA -0.788 57.315 58.100 0.005 0.000 1.270 642 Y CB 0.295 38.753 38.460 -0.003 0.000 1.097 642 Y HN 0.508 nan 8.280 nan 0.000 0.571 643 I N 4.525 124.916 120.570 -0.299 0.000 2.331 643 I HA 0.254 4.425 4.170 0.003 0.000 0.292 643 I C -0.149 175.733 176.117 -0.393 0.000 0.998 643 I CA -0.416 60.672 61.300 -0.353 0.000 1.267 643 I CB 1.257 39.079 38.000 -0.296 0.000 1.386 643 I HN 0.470 nan 8.210 nan 0.000 0.476 644 E N 5.912 125.939 120.200 -0.288 0.000 2.249 644 E HA 0.305 4.657 4.350 0.003 0.000 0.280 644 E C -1.351 175.305 176.600 0.093 0.000 1.016 644 E CA -0.487 55.828 56.400 -0.141 0.000 0.830 644 E CB 2.089 31.733 29.700 -0.093 0.000 1.081 644 E HN 0.478 nan 8.360 nan 0.000 0.395 645 W N 2.464 123.618 121.300 -0.243 0.000 3.256 645 W HA 0.159 4.821 4.660 0.002 0.000 0.324 645 W C -1.081 175.276 176.519 -0.270 0.000 1.196 645 W CA -0.650 56.501 57.345 -0.323 0.000 1.206 645 W CB 1.995 31.116 29.460 -0.565 0.000 1.385 645 W HN 0.384 nan 8.180 nan 0.000 0.522 646 T N 2.840 117.070 114.554 -0.541 0.000 2.817 646 T HA 0.010 4.362 4.350 0.003 0.000 0.295 646 T C -0.458 174.226 174.700 -0.025 0.000 0.958 646 T CA 0.283 62.219 62.100 -0.273 0.000 1.157 646 T CB 0.782 69.447 68.868 -0.338 0.000 0.898 646 T HN 0.228 nan 8.240 nan 0.000 0.536 647 D N 3.505 123.971 120.400 0.110 0.000 2.453 647 D HA 0.338 4.980 4.640 0.003 0.000 0.238 647 D C -1.789 174.615 176.300 0.172 0.000 1.088 647 D CA -2.649 51.518 54.000 0.278 0.000 0.854 647 D CB 1.889 42.909 40.800 0.366 0.000 1.076 647 D HN 0.078 nan 8.370 nan 0.000 0.533 648 P HA -0.075 nan 4.420 nan 0.000 0.216 648 P C 1.614 178.969 177.300 0.091 0.000 1.153 648 P CA 0.817 63.974 63.100 0.095 0.000 0.858 648 P CB 0.241 31.992 31.700 0.086 0.000 0.789 649 I N -1.490 119.146 120.570 0.110 0.000 2.908 649 I HA -0.222 3.950 4.170 0.003 0.000 0.271 649 I C 1.203 177.374 176.117 0.089 0.000 1.275 649 I CA 1.401 62.754 61.300 0.088 0.000 1.446 649 I CB -0.536 37.519 38.000 0.092 0.000 1.092 649 I HN 0.093 nan 8.210 nan 0.000 0.482 650 T N -1.507 113.106 114.554 0.099 0.000 2.987 650 T HA 0.024 4.376 4.350 0.003 0.000 0.248 650 T C 1.647 176.391 174.700 0.073 0.000 0.997 650 T CA -0.117 62.039 62.100 0.093 0.000 1.013 650 T CB 0.380 69.312 68.868 0.108 0.000 1.077 650 T HN 0.001 nan 8.240 nan 0.000 0.483 651 K N 2.790 123.227 120.400 0.062 0.000 2.001 651 K HA -0.043 4.278 4.320 0.003 0.000 0.223 651 K C 1.037 177.659 176.600 0.037 0.000 1.055 651 K CA 1.737 58.048 56.287 0.039 0.000 0.965 651 K CB -0.411 32.106 32.500 0.028 0.000 0.730 651 K HN 0.306 nan 8.250 nan 0.000 0.449 652 A N 0.549 123.390 122.820 0.034 0.000 3.094 652 A HA 0.233 4.555 4.320 0.003 0.000 0.288 652 A C -0.346 177.258 177.584 0.033 0.000 1.519 652 A CA -0.294 51.758 52.037 0.025 0.000 1.227 652 A CB -0.019 18.991 19.000 0.016 0.000 1.175 652 A HN 0.168 nan 8.150 nan 0.000 0.568 653 K N 2.282 122.710 120.400 0.047 0.000 3.016 653 K HA 0.336 4.658 4.320 0.003 0.000 0.226 653 K C -0.299 176.323 176.600 0.037 0.000 1.245 653 K CA -0.230 56.091 56.287 0.056 0.000 1.174 653 K CB -0.629 31.925 32.500 0.090 0.000 1.572 653 K HN 0.642 nan 8.250 nan 0.000 0.462 654 I N -0.742 119.820 120.570 -0.014 0.000 2.692 654 I HA 0.439 4.611 4.170 0.003 0.000 0.285 654 I C -0.849 175.207 176.117 -0.103 0.000 1.191 654 I CA -0.674 60.572 61.300 -0.090 0.000 1.128 654 I CB 0.239 38.178 38.000 -0.103 0.000 1.585 654 I HN 0.103 nan 8.210 nan 0.000 0.558 655 N N 2.410 121.054 118.700 -0.092 0.000 3.512 655 N HA 0.743 5.484 4.740 0.003 0.000 0.360 655 N C -0.892 174.534 175.510 -0.140 0.000 1.593 655 N CA -0.784 52.211 53.050 -0.092 0.000 0.672 655 N CB 1.619 40.122 38.487 0.026 0.000 2.105 655 N HN 0.446 nan 8.380 nan 0.000 0.645 656 T N -1.079 113.419 114.554 -0.095 0.000 3.578 656 T HA 0.615 4.967 4.350 0.003 0.000 0.343 656 T C -1.062 173.688 174.700 0.083 0.000 1.126 656 T CA -0.638 61.406 62.100 -0.093 0.000 1.092 656 T CB 0.380 69.088 68.868 -0.266 0.000 1.160 656 T HN 0.605 nan 8.240 nan 0.000 0.469 657 I N 2.080 122.708 120.570 0.097 0.000 2.793 657 I HA 0.511 4.683 4.170 0.003 0.000 0.295 657 I C -2.315 173.856 176.117 0.091 0.000 1.610 657 I CA -1.632 59.761 61.300 0.154 0.000 0.986 657 I CB 1.449 39.558 38.000 0.181 0.000 1.402 657 I HN 0.740 nan 8.210 nan 0.000 0.500 694 V N -0.085 119.841 119.914 0.020 0.000 4.438 694 V HA -0.126 3.996 4.120 0.003 0.000 0.425 694 V C 0.082 176.191 176.094 0.024 0.000 0.682 694 V CA 1.472 63.785 62.300 0.022 0.000 1.725 694 V CB -1.238 30.597 31.823 0.019 0.000 2.088 694 V HN 1.088 nan 8.190 nan 0.000 0.484 695 K N 5.020 125.438 120.400 0.029 0.000 2.347 695 K HA 0.558 4.880 4.320 0.003 0.000 0.262 695 K C 0.412 177.034 176.600 0.036 0.000 1.052 695 K CA -0.394 55.913 56.287 0.033 0.000 0.946 695 K CB 0.950 33.473 32.500 0.039 0.000 1.220 695 K HN 0.697 nan 8.250 nan 0.000 0.450 696 K N 3.921 124.340 120.400 0.031 0.000 2.890 696 K HA 0.150 4.472 4.320 0.003 0.000 0.202 696 K C 1.210 177.824 176.600 0.022 0.000 1.592 696 K CA -0.288 56.016 56.287 0.029 0.000 1.197 696 K CB 0.256 32.770 32.500 0.024 0.000 1.913 696 K HN 0.397 nan 8.250 nan 0.000 0.550 697 I N 2.653 123.233 120.570 0.018 0.000 2.657 697 I HA -0.104 4.067 4.170 0.003 0.000 0.261 697 I C 1.200 177.324 176.117 0.011 0.000 1.212 697 I CA 0.938 62.245 61.300 0.012 0.000 1.453 697 I CB -1.115 36.893 38.000 0.013 0.000 1.092 697 I HN 0.224 nan 8.210 nan 0.000 0.452 698 A N -0.444 122.387 122.820 0.018 0.000 2.313 698 A HA 0.742 5.064 4.320 0.003 0.000 0.323 698 A C 0.464 178.071 177.584 0.038 0.000 1.133 698 A CA 0.254 52.302 52.037 0.018 0.000 0.847 698 A CB 1.362 20.374 19.000 0.020 0.000 1.308 698 A HN 0.458 nan 8.150 nan 0.000 0.475 699 G N -1.695 107.127 108.800 0.038 0.000 2.498 699 G HA2 0.061 4.022 3.960 0.003 0.000 0.651 699 G HA3 0.061 4.022 3.960 0.003 0.000 0.651 699 G C -0.830 174.123 174.900 0.088 0.000 1.284 699 G CA -0.407 44.762 45.100 0.115 0.000 0.950 699 G HN 1.041 nan 8.290 nan 0.000 0.511 700 Y N 0.284 120.598 120.300 0.024 0.000 2.889 700 Y HA 0.434 4.985 4.550 0.002 0.000 0.367 700 Y C 1.275 177.192 175.900 0.027 0.000 1.197 700 Y CA -0.001 58.115 58.100 0.027 0.000 1.993 700 Y CB -0.161 38.316 38.460 0.029 0.000 2.112 700 Y HN 0.332 nan 8.280 nan 0.000 0.413 701 L N 0.872 122.152 121.223 0.094 0.000 3.255 701 L HA 0.277 4.619 4.340 0.003 0.000 0.293 701 L C 0.305 177.184 176.870 0.015 0.000 1.302 701 L CA -0.237 54.632 54.840 0.049 0.000 0.977 701 L CB 0.052 42.126 42.059 0.026 0.000 1.390 701 L HN 0.286 nan 8.230 nan 0.000 0.588 702 S N -2.266 113.448 115.700 0.024 0.000 2.619 702 S HA 0.177 4.649 4.470 0.003 0.000 0.179 702 S C -0.216 174.406 174.600 0.037 0.000 0.810 702 S CA -0.221 57.989 58.200 0.017 0.000 0.898 702 S CB -0.761 62.435 63.200 -0.006 0.000 1.650 702 S HN 0.330 nan 8.310 nan 0.000 0.554 703 D N -1.018 119.426 120.400 0.073 0.000 2.615 703 D HA 0.116 4.757 4.640 0.003 0.000 0.274 703 D C 0.744 177.124 176.300 0.133 0.000 1.512 703 D CA -0.494 53.563 54.000 0.094 0.000 0.803 703 D CB -0.681 40.142 40.800 0.039 0.000 1.182 703 D HN 0.170 nan 8.370 nan 0.000 0.473 704 Y N 1.706 121.983 120.300 -0.038 0.000 2.066 704 Y HA -0.391 4.161 4.550 0.003 0.000 0.235 704 Y C -0.192 175.598 175.900 -0.183 0.000 1.262 704 Y CA 1.825 59.823 58.100 -0.170 0.000 1.032 704 Y CB -0.470 37.760 38.460 -0.383 0.000 0.832 704 Y HN 0.113 nan 8.280 nan 0.000 0.520 705 Y N 1.854 122.308 120.300 0.255 0.000 2.637 705 Y HA 0.132 4.684 4.550 0.003 0.000 0.350 705 Y C 0.228 176.147 175.900 0.031 0.000 1.069 705 Y CA -0.157 58.013 58.100 0.117 0.000 1.397 705 Y CB -0.144 38.436 38.460 0.201 0.000 1.163 705 Y HN 0.145 nan 8.280 nan 0.000 0.527 706 N N 1.688 120.428 118.700 0.068 0.000 2.443 706 N HA 0.059 4.801 4.740 0.003 0.000 0.269 706 N C 0.645 176.181 175.510 0.043 0.000 0.985 706 N CA -0.022 53.055 53.050 0.045 0.000 0.921 706 N CB 1.822 40.300 38.487 -0.014 0.000 1.195 706 N HN 0.575 nan 8.380 nan 0.000 0.492 707 S N 2.380 118.120 115.700 0.066 0.000 2.400 707 S HA -0.081 4.390 4.470 0.003 0.000 0.232 707 S C 0.961 175.629 174.600 0.115 0.000 1.025 707 S CA 1.024 59.256 58.200 0.052 0.000 0.993 707 S CB -0.051 63.159 63.200 0.015 0.000 0.808 707 S HN 0.674 nan 8.310 nan 0.000 0.478 708 A N 1.830 124.728 122.820 0.129 0.000 3.026 708 A HA 0.340 4.661 4.320 0.003 0.000 0.272 708 A C 0.761 178.371 177.584 0.044 0.000 1.782 708 A CA -0.168 52.003 52.037 0.223 0.000 1.451 708 A CB -0.577 18.529 19.000 0.175 0.000 1.081 708 A HN 0.511 nan 8.150 nan 0.000 0.611 709 N N -0.071 118.714 118.700 0.140 0.000 1.938 709 N HA -0.088 4.654 4.740 0.003 0.000 0.225 709 N C 1.021 176.595 175.510 0.107 0.000 1.400 709 N CA 0.450 53.384 53.050 -0.194 0.000 0.772 709 N CB 0.228 38.583 38.487 -0.219 0.000 1.124 709 N HN 0.797 nan 8.380 nan 0.000 0.513 710 H N 1.468 120.588 119.070 0.084 0.000 2.395 710 H HA 0.022 4.579 4.556 0.002 0.000 0.299 710 H C 2.135 177.563 175.328 0.168 0.000 1.070 710 H CA 1.055 57.168 56.048 0.108 0.000 1.356 710 H CB -0.610 29.201 29.762 0.082 0.000 1.401 710 H HN 0.298 nan 8.280 nan 0.000 0.524 711 I N -0.274 120.124 120.570 -0.287 0.000 2.076 711 I HA -0.124 4.047 4.170 0.003 0.000 0.237 711 I C 0.595 176.776 176.117 0.107 0.000 1.059 711 I CA 0.540 61.760 61.300 -0.133 0.000 1.317 711 I CB -1.265 36.618 38.000 -0.194 0.000 1.037 711 I HN -0.201 nan 8.210 nan 0.000 0.398 712 F N 3.743 123.638 119.950 -0.091 0.000 2.623 712 F HA 0.007 4.535 4.527 0.002 0.000 0.386 712 F C 1.559 177.350 175.800 -0.014 0.000 1.068 712 F CA -0.309 57.671 58.000 -0.034 0.000 1.265 712 F CB -0.568 38.429 39.000 -0.004 0.000 1.026 712 F HN 0.223 nan 8.300 nan 0.000 0.568 713 S N 2.583 118.368 115.700 0.141 0.000 2.596 713 S HA 0.084 4.556 4.470 0.003 0.000 0.260 713 S C 1.101 175.762 174.600 0.102 0.000 1.336 713 S CA -0.359 57.894 58.200 0.090 0.000 0.993 713 S CB 0.788 64.012 63.200 0.040 0.000 0.923 713 S HN 0.590 nan 8.310 nan 0.000 0.567 714 Q N 0.960 120.806 119.800 0.077 0.000 2.152 714 Q HA -0.183 4.158 4.340 0.003 0.000 0.206 714 Q C 1.622 177.659 176.000 0.062 0.000 0.985 714 Q CA 2.307 58.157 55.803 0.078 0.000 0.863 714 Q CB -0.892 27.891 28.738 0.075 0.000 0.904 714 Q HN 0.900 nan 8.270 nan 0.000 0.422 715 E N 0.432 120.652 120.200 0.034 0.000 2.106 715 E HA -0.180 4.172 4.350 0.003 0.000 0.192 715 E C 1.851 178.472 176.600 0.035 0.000 0.984 715 E CA 1.208 57.614 56.400 0.011 0.000 0.806 715 E CB -0.079 29.610 29.700 -0.018 0.000 0.750 715 E HN 0.282 nan 8.360 nan 0.000 0.458 716 K N 1.837 122.280 120.400 0.070 0.000 2.001 716 K HA -0.134 4.187 4.320 0.003 0.000 0.208 716 K C 1.753 178.439 176.600 0.142 0.000 1.048 716 K CA 1.484 57.847 56.287 0.127 0.000 0.932 716 K CB 0.028 32.658 32.500 0.217 0.000 0.715 716 K HN -0.087 nan 8.250 nan 0.000 0.437 717 K N 0.498 120.971 120.400 0.122 0.000 2.000 717 K HA -0.247 4.075 4.320 0.003 0.000 0.218 717 K C 2.201 178.825 176.600 0.040 0.000 1.053 717 K CA 2.334 58.645 56.287 0.041 0.000 0.946 717 K CB -0.461 32.065 32.500 0.044 0.000 0.723 717 K HN 0.318 nan 8.250 nan 0.000 0.446 718 R N 1.536 122.082 120.500 0.076 0.000 2.152 718 R HA -0.115 4.226 4.340 0.003 0.000 0.232 718 R C 2.085 178.465 176.300 0.134 0.000 1.117 718 R CA 1.713 57.878 56.100 0.107 0.000 0.981 718 R CB -0.195 30.179 30.300 0.122 0.000 0.870 718 R HN 0.088 nan 8.270 nan 0.000 0.451 719 K N 1.739 122.199 120.400 0.100 0.000 2.062 719 K HA -0.052 4.270 4.320 0.003 0.000 0.205 719 K C 2.118 178.835 176.600 0.195 0.000 1.051 719 K CA 1.585 57.920 56.287 0.080 0.000 0.941 719 K CB -0.094 32.390 32.500 -0.026 0.000 0.719 719 K HN 0.480 nan 8.250 nan 0.000 0.440 720 I N -1.634 119.050 120.570 0.190 0.000 3.428 720 I HA 0.014 4.185 4.170 0.003 0.000 0.286 720 I C 1.859 178.124 176.117 0.248 0.000 1.287 720 I CA 0.586 62.058 61.300 0.286 0.000 1.396 720 I CB 0.180 38.312 38.000 0.220 0.000 1.062 720 I HN 0.057 nan 8.210 nan 0.000 0.471 721 S N 2.215 118.003 115.700 0.146 0.000 2.336 721 S HA -0.005 4.467 4.470 0.003 0.000 0.216 721 S C 2.000 176.761 174.600 0.268 0.000 1.032 721 S CA 1.031 59.244 58.200 0.021 0.000 0.973 721 S CB -0.404 62.794 63.200 -0.003 0.000 0.888 721 S HN 0.539 nan 8.310 nan 0.000 0.455 722 I N 0.781 121.575 120.570 0.373 0.000 2.300 722 I HA -0.199 3.973 4.170 0.003 0.000 0.252 722 I C 2.147 178.501 176.117 0.395 0.000 1.119 722 I CA 1.597 63.175 61.300 0.462 0.000 1.384 722 I CB -0.422 37.931 38.000 0.587 0.000 1.062 722 I HN 0.357 nan 8.210 nan 0.000 0.426 723 F N 1.628 121.754 119.950 0.294 0.000 2.234 723 F HA -0.061 4.468 4.527 0.002 0.000 0.296 723 F C 2.572 178.438 175.800 0.110 0.000 1.089 723 F CA 1.106 59.185 58.000 0.132 0.000 1.343 723 F CB -0.150 39.076 39.000 0.376 0.000 1.040 723 F HN -0.154 nan 8.300 nan 0.000 0.498 724 R N 0.507 121.137 120.500 0.217 0.000 2.081 724 R HA -0.069 4.272 4.340 0.003 0.000 0.235 724 R C 2.504 178.848 176.300 0.073 0.000 1.131 724 R CA 1.198 57.365 56.100 0.111 0.000 0.960 724 R CB -1.937 28.414 30.300 0.085 0.000 0.856 724 R HN 0.448 nan 8.270 nan 0.000 0.436 725 G N 1.290 110.195 108.800 0.175 0.000 2.421 725 G HA2 -0.187 3.775 3.960 0.003 0.000 0.216 725 G HA3 -0.187 3.775 3.960 0.003 0.000 0.216 725 G C 1.615 176.510 174.900 -0.008 0.000 1.171 725 G CA 0.488 45.654 45.100 0.111 0.000 0.775 725 G HN 0.243 nan 8.290 nan 0.000 0.543 726 I N 0.796 121.311 120.570 -0.091 0.000 2.439 726 I HA -0.151 4.020 4.170 0.003 0.000 0.251 726 I C 2.849 178.632 176.117 -0.556 0.000 1.139 726 I CA 1.054 62.174 61.300 -0.301 0.000 1.438 726 I CB -0.191 37.488 38.000 -0.535 0.000 1.085 726 I HN 0.238 nan 8.210 nan 0.000 0.427 727 Q N 2.098 121.539 119.800 -0.599 0.000 2.181 727 Q HA -0.214 4.128 4.340 0.003 0.000 0.205 727 Q C 2.011 177.838 176.000 -0.288 0.000 0.980 727 Q CA 2.287 57.763 55.803 -0.545 0.000 0.862 727 Q CB -0.010 28.477 28.738 -0.418 0.000 0.905 727 Q HN 0.525 nan 8.270 nan 0.000 0.429 728 A N -0.670 122.033 122.820 -0.196 0.000 2.095 728 A HA -0.026 4.295 4.320 0.003 0.000 0.212 728 A C 1.738 179.246 177.584 -0.127 0.000 1.162 728 A CA 0.269 52.222 52.037 -0.139 0.000 0.753 728 A CB -0.622 18.308 19.000 -0.116 0.000 0.840 728 A HN 0.416 nan 8.150 nan 0.000 0.468 729 Y N 1.069 121.200 120.300 -0.282 0.000 2.193 729 Y HA -0.202 4.349 4.550 0.003 0.000 0.285 729 Y C 1.917 177.666 175.900 -0.251 0.000 1.166 729 Y CA 1.884 59.814 58.100 -0.282 0.000 1.181 729 Y CB -0.212 38.014 38.460 -0.389 0.000 0.976 729 Y HN 0.496 nan 8.280 nan 0.000 0.520 730 N N -0.750 117.907 118.700 -0.071 0.000 2.205 730 N HA -0.018 4.723 4.740 0.003 0.000 0.201 730 N C 1.387 176.854 175.510 -0.072 0.000 1.128 730 N CA 0.332 53.334 53.050 -0.080 0.000 0.867 730 N CB 0.259 38.638 38.487 -0.179 0.000 0.996 730 N HN 0.516 nan 8.380 nan 0.000 0.503 731 E N 0.874 121.020 120.200 -0.090 0.000 1.997 731 E HA -0.183 4.169 4.350 0.003 0.000 0.201 731 E C 0.990 177.566 176.600 -0.039 0.000 1.011 731 E CA 1.127 57.483 56.400 -0.073 0.000 0.847 731 E CB -0.186 29.466 29.700 -0.079 0.000 0.787 731 E HN 0.365 nan 8.360 nan 0.000 0.472 732 I N 0.763 121.306 120.570 -0.045 0.000 4.050 732 I HA 0.098 4.269 4.170 0.003 0.000 0.327 732 I C 2.050 178.159 176.117 -0.014 0.000 1.473 732 I CA -0.166 61.123 61.300 -0.019 0.000 1.124 732 I CB 0.307 38.294 38.000 -0.021 0.000 1.129 732 I HN 0.207 nan 8.210 nan 0.000 0.428 733 E N 2.295 122.473 120.200 -0.036 0.000 2.001 733 E HA -0.266 4.085 4.350 0.003 0.000 0.195 733 E C 1.690 178.327 176.600 0.062 0.000 1.002 733 E CA 1.306 57.696 56.400 -0.016 0.000 0.819 733 E CB -0.037 29.636 29.700 -0.045 0.000 0.769 733 E HN 0.367 nan 8.360 nan 0.000 0.454 734 N N 1.027 119.760 118.700 0.055 0.000 2.696 734 N HA -0.116 4.625 4.740 0.003 0.000 0.196 734 N C 0.790 176.344 175.510 0.073 0.000 1.220 734 N CA 0.135 53.227 53.050 0.071 0.000 0.940 734 N CB -0.011 38.515 38.487 0.064 0.000 0.999 734 N HN 0.062 nan 8.380 nan 0.000 0.447 735 V N 1.664 121.627 119.914 0.082 0.000 3.451 735 V HA -0.009 4.112 4.120 0.003 0.000 0.332 735 V C 1.681 177.836 176.094 0.102 0.000 1.198 735 V CA 0.158 62.507 62.300 0.082 0.000 1.317 735 V CB -0.803 31.069 31.823 0.082 0.000 1.117 735 V HN 0.285 nan 8.190 nan 0.000 0.421 736 L N -0.170 121.113 121.223 0.100 0.000 2.083 736 L HA -0.054 4.287 4.340 0.003 0.000 0.209 736 L C 2.290 179.194 176.870 0.058 0.000 1.083 736 L CA 1.202 56.097 54.840 0.093 0.000 0.752 736 L CB -0.507 41.603 42.059 0.084 0.000 0.899 736 L HN 0.211 nan 8.230 nan 0.000 0.433 737 K N -0.243 120.185 120.400 0.047 0.000 2.387 737 K HA 0.075 4.397 4.320 0.003 0.000 0.198 737 K C 1.913 178.528 176.600 0.024 0.000 1.022 737 K CA 0.353 56.658 56.287 0.031 0.000 1.128 737 K CB 0.266 32.783 32.500 0.028 0.000 0.853 737 K HN 0.180 nan 8.250 nan 0.000 0.523 738 S N 0.861 116.580 115.700 0.032 0.000 2.427 738 S HA -0.241 4.231 4.470 0.003 0.000 0.261 738 S C 0.835 175.440 174.600 0.009 0.000 1.091 738 S CA 1.644 59.858 58.200 0.024 0.000 1.251 738 S CB 0.242 63.461 63.200 0.032 0.000 1.160 738 S HN 0.381 nan 8.310 nan 0.000 0.436 739 K N -1.643 118.756 120.400 -0.002 0.000 2.410 739 K HA 0.206 4.527 4.320 0.003 0.000 0.261 739 K C -1.480 175.106 176.600 -0.023 0.000 0.847 739 K CA -0.696 55.584 56.287 -0.012 0.000 0.673 739 K CB 0.121 32.610 32.500 -0.018 0.000 1.377 739 K HN 0.111 nan 8.250 nan 0.000 0.330 740 Q N 2.442 122.223 119.800 -0.032 0.000 2.320 740 Q HA 0.170 4.512 4.340 0.003 0.000 0.262 740 Q C -0.983 174.974 176.000 -0.071 0.000 1.225 740 Q CA 0.628 56.406 55.803 -0.041 0.000 0.916 740 Q CB -0.761 27.954 28.738 -0.039 0.000 1.417 740 Q HN 0.320 nan 8.270 nan 0.000 0.462 741 I N 3.633 124.165 120.570 -0.063 0.000 2.297 741 I HA 0.329 4.501 4.170 0.003 0.000 0.291 741 I C 0.223 176.295 176.117 -0.074 0.000 1.033 741 I CA -0.956 60.285 61.300 -0.098 0.000 1.253 741 I CB 1.073 39.041 38.000 -0.053 0.000 1.396 741 I HN 0.640 nan 8.210 nan 0.000 0.476 742 A N 8.680 131.439 122.820 -0.101 0.000 2.567 742 A HA 0.148 4.469 4.320 0.003 0.000 0.240 742 A C -1.552 176.059 177.584 0.045 0.000 1.053 742 A CA -0.724 51.314 52.037 0.003 0.000 0.755 742 A CB -0.255 18.794 19.000 0.082 0.000 0.978 742 A HN 0.571 nan 8.150 nan 0.000 0.507 743 P HA -0.182 nan 4.420 nan 0.000 0.217 743 P C 1.224 178.525 177.300 0.001 0.000 1.148 743 P CA 1.203 64.308 63.100 0.008 0.000 0.834 743 P CB 0.261 31.963 31.700 0.003 0.000 0.783 744 E N -1.660 118.549 120.200 0.014 0.000 2.110 744 E HA -0.177 4.174 4.350 0.003 0.000 0.193 744 E C 1.903 178.388 176.600 -0.190 0.000 0.988 744 E CA 1.359 57.719 56.400 -0.067 0.000 0.804 744 E CB -0.642 29.003 29.700 -0.092 0.000 0.745 744 E HN 0.415 nan 8.360 nan 0.000 0.458 745 Y N 0.800 120.900 120.300 -0.333 0.000 2.176 745 Y HA -0.064 4.488 4.550 0.003 0.000 0.291 745 Y C 2.549 177.904 175.900 -0.908 0.000 1.122 745 Y CA 1.299 58.908 58.100 -0.819 0.000 1.128 745 Y CB -0.243 37.755 38.460 -0.769 0.000 1.005 745 Y HN -0.061 nan 8.280 nan 0.000 0.509 746 K N 0.429 120.684 120.400 -0.240 0.000 2.025 746 K HA -0.192 4.129 4.320 0.003 0.000 0.207 746 K C 2.072 178.682 176.600 0.018 0.000 1.049 746 K CA 1.333 57.574 56.287 -0.076 0.000 0.933 746 K CB -0.329 32.169 32.500 -0.003 0.000 0.714 746 K HN 0.177 nan 8.250 nan 0.000 0.438 747 N N -0.178 118.534 118.700 0.019 0.000 2.430 747 N HA -0.218 4.523 4.740 0.003 0.000 0.186 747 N C 1.422 177.013 175.510 0.135 0.000 1.032 747 N CA 1.150 54.236 53.050 0.059 0.000 0.893 747 N CB 0.039 38.542 38.487 0.027 0.000 0.957 747 N HN 0.349 nan 8.380 nan 0.000 0.442 748 Y N -0.178 120.133 120.300 0.018 0.000 2.314 748 Y HA 0.192 4.744 4.550 0.002 0.000 0.294 748 Y C 2.008 178.109 175.900 0.334 0.000 1.139 748 Y CA 0.779 58.972 58.100 0.156 0.000 1.162 748 Y CB -0.688 37.804 38.460 0.053 0.000 1.121 748 Y HN -0.081 nan 8.280 nan 0.000 0.529 749 F N 0.144 120.167 119.950 0.122 0.000 2.161 749 F HA -0.277 4.252 4.527 0.003 0.000 0.300 749 F C 2.508 178.255 175.800 -0.088 0.000 1.089 749 F CA 0.933 58.934 58.000 0.002 0.000 1.282 749 F CB -0.161 38.900 39.000 0.103 0.000 1.010 749 F HN 0.199 nan 8.300 nan 0.000 0.485 750 Q N 0.109 120.007 119.800 0.164 0.000 2.245 750 Q HA -0.205 4.136 4.340 0.003 0.000 0.201 750 Q C 1.851 177.857 176.000 0.010 0.000 0.955 750 Q CA 1.140 56.981 55.803 0.064 0.000 0.870 750 Q CB -0.401 28.383 28.738 0.077 0.000 0.945 750 Q HN 0.572 nan 8.270 nan 0.000 0.461 751 Y N 0.328 120.563 120.300 -0.109 0.000 2.263 751 Y HA -0.087 4.465 4.550 0.003 0.000 0.292 751 Y C 1.925 177.689 175.900 -0.226 0.000 1.130 751 Y CA 0.822 58.830 58.100 -0.154 0.000 1.179 751 Y CB -0.419 37.945 38.460 -0.160 0.000 0.998 751 Y HN 0.050 nan 8.280 nan 0.000 0.532 752 L N 0.860 121.771 121.223 -0.519 0.000 2.042 752 L HA -0.277 4.064 4.340 0.003 0.000 0.210 752 L C 2.726 179.298 176.870 -0.496 0.000 1.076 752 L CA 2.157 56.640 54.840 -0.595 0.000 0.749 752 L CB -0.501 41.301 42.059 -0.429 0.000 0.893 752 L HN 0.273 nan 8.230 nan 0.000 0.432 753 K N 0.139 120.301 120.400 -0.397 0.000 2.103 753 K HA -0.239 4.082 4.320 0.003 0.000 0.207 753 K C 1.698 178.089 176.600 -0.347 0.000 1.048 753 K CA 1.829 57.855 56.287 -0.435 0.000 0.930 753 K CB -0.096 32.192 32.500 -0.354 0.000 0.716 753 K HN 0.460 nan 8.250 nan 0.000 0.444 754 E N -0.020 119.989 120.200 -0.319 0.000 2.204 754 E HA -0.158 4.194 4.350 0.003 0.000 0.195 754 E C 2.190 178.602 176.600 -0.314 0.000 0.990 754 E CA 0.778 57.027 56.400 -0.253 0.000 0.821 754 E CB 0.070 29.663 29.700 -0.179 0.000 0.750 754 E HN 0.328 nan 8.360 nan 0.000 0.477 755 R N 0.532 120.761 120.500 -0.452 0.000 2.048 755 R HA 0.051 4.392 4.340 0.003 0.000 0.224 755 R C 2.521 178.648 176.300 -0.288 0.000 1.163 755 R CA 0.739 56.611 56.100 -0.381 0.000 0.956 755 R CB -0.373 29.648 30.300 -0.464 0.000 0.849 755 R HN 0.120 nan 8.270 nan 0.000 0.435 756 I N 1.129 121.517 120.570 -0.304 0.000 2.290 756 I HA -0.334 3.837 4.170 0.003 0.000 0.253 756 I C 2.002 178.032 176.117 -0.146 0.000 1.112 756 I CA 1.463 62.633 61.300 -0.217 0.000 1.377 756 I CB -0.679 37.157 38.000 -0.274 0.000 1.060 756 I HN 0.267 nan 8.210 nan 0.000 0.428 757 T N 0.545 114.973 114.554 -0.210 0.000 2.737 757 T HA -0.098 4.253 4.350 0.003 0.000 0.265 757 T C 1.724 176.118 174.700 -0.510 0.000 1.038 757 T CA 1.420 63.285 62.100 -0.391 0.000 1.144 757 T CB -0.230 68.533 68.868 -0.176 0.000 0.866 757 T HN 0.369 nan 8.240 nan 0.000 0.434 758 N N 0.951 119.478 118.700 -0.289 0.000 2.250 758 N HA -0.042 4.700 4.740 0.003 0.000 0.181 758 N C 2.001 177.407 175.510 -0.173 0.000 1.017 758 N CA 0.601 53.522 53.050 -0.215 0.000 0.866 758 N CB -0.312 38.090 38.487 -0.142 0.000 0.985 758 N HN 0.501 nan 8.380 nan 0.000 0.429 759 Q N 0.985 120.691 119.800 -0.158 0.000 2.135 759 Q HA -0.067 4.275 4.340 0.003 0.000 0.204 759 Q C 0.826 176.799 176.000 -0.046 0.000 0.981 759 Q CA 1.151 56.900 55.803 -0.089 0.000 0.856 759 Q CB 0.293 28.961 28.738 -0.115 0.000 0.902 759 Q HN 0.071 nan 8.270 nan 0.000 0.425 760 V N 1.107 120.958 119.914 -0.105 0.000 3.421 760 V HA 0.018 4.139 4.120 0.003 0.000 0.316 760 V C 1.106 177.069 176.094 -0.218 0.000 1.347 760 V CA 0.495 62.776 62.300 -0.033 0.000 1.183 760 V CB 0.415 32.359 31.823 0.202 0.000 1.092 760 V HN 0.286 nan 8.190 nan 0.000 0.433 761 Q N 0.333 119.993 119.800 -0.233 0.000 2.442 761 Q HA 0.123 4.465 4.340 0.003 0.000 0.228 761 Q C 1.700 177.664 176.000 -0.059 0.000 0.902 761 Q CA 0.916 56.594 55.803 -0.207 0.000 0.933 761 Q CB 0.014 28.611 28.738 -0.235 0.000 1.071 761 Q HN 0.448 nan 8.270 nan 0.000 0.562 762 L N -0.010 121.194 121.223 -0.032 0.000 2.156 762 L HA 0.086 4.428 4.340 0.003 0.000 0.208 762 L C 1.755 178.677 176.870 0.085 0.000 1.095 762 L CA 1.325 56.172 54.840 0.012 0.000 0.770 762 L CB -0.266 41.788 42.059 -0.008 0.000 0.914 762 L HN 0.310 nan 8.230 nan 0.000 0.439 763 L N -1.469 119.816 121.223 0.103 0.000 2.083 763 L HA -0.235 4.106 4.340 0.003 0.000 0.209 763 L C 2.340 179.305 176.870 0.158 0.000 1.083 763 L CA 1.242 56.181 54.840 0.165 0.000 0.752 763 L CB -0.603 41.556 42.059 0.167 0.000 0.899 763 L HN 0.294 nan 8.230 nan 0.000 0.433 764 L N -0.640 120.655 121.223 0.121 0.000 1.982 764 L HA -0.139 4.203 4.340 0.003 0.000 0.206 764 L C 2.792 179.722 176.870 0.099 0.000 1.078 764 L CA 1.777 56.683 54.840 0.110 0.000 0.749 764 L CB -1.298 40.824 42.059 0.106 0.000 0.894 764 L HN 0.350 nan 8.230 nan 0.000 0.436 765 T N -3.710 110.892 114.554 0.079 0.000 2.918 765 T HA -0.316 4.035 4.350 0.003 0.000 0.271 765 T C 1.635 176.410 174.700 0.125 0.000 1.104 765 T CA 1.699 63.843 62.100 0.074 0.000 1.114 765 T CB -0.902 67.988 68.868 0.037 0.000 0.855 765 T HN 0.494 nan 8.240 nan 0.000 0.518 766 H N 0.659 119.743 119.070 0.023 0.000 2.353 766 H HA 0.034 4.591 4.556 0.002 0.000 0.300 766 H C 1.056 176.398 175.328 0.023 0.000 1.090 766 H CA 1.123 57.186 56.048 0.025 0.000 1.327 766 H CB 0.240 30.022 29.762 0.033 0.000 1.383 766 H HN 0.387 nan 8.280 nan 0.000 0.508 767 Q N 0.504 120.350 119.800 0.076 0.000 4.082 767 Q HA 0.202 4.543 4.340 0.003 0.000 0.180 767 Q C -1.579 174.422 176.000 0.001 0.000 0.863 767 Q CA -0.342 55.452 55.803 -0.016 0.000 0.772 767 Q CB 0.658 29.305 28.738 -0.150 0.000 1.527 767 Q HN 0.159 nan 8.270 nan 0.000 0.441 774 K N 2.053 122.633 120.400 0.299 0.000 2.242 774 K HA -0.157 4.165 4.320 0.003 0.000 0.206 774 K C 1.603 178.302 176.600 0.165 0.000 1.045 774 K CA 1.416 57.818 56.287 0.190 0.000 0.930 774 K CB -0.582 31.998 32.500 0.132 0.000 0.726 774 K HN 0.182 nan 8.250 nan 0.000 0.462 775 L N -0.530 120.796 121.223 0.171 0.000 1.963 775 L HA -0.150 4.192 4.340 0.003 0.000 0.220 775 L C 1.108 178.055 176.870 0.130 0.000 1.076 775 L CA 1.680 56.601 54.840 0.136 0.000 0.772 775 L CB -1.028 41.116 42.059 0.142 0.000 0.892 775 L HN 0.262 nan 8.230 nan 0.000 0.435 776 L N -1.690 119.630 121.223 0.161 0.000 2.422 776 L HA 0.075 4.417 4.340 0.003 0.000 0.263 776 L C -0.342 176.617 176.870 0.147 0.000 1.372 776 L CA -0.362 54.555 54.840 0.128 0.000 0.857 776 L CB 1.059 43.172 42.059 0.092 0.000 1.024 776 L HN 0.060 nan 8.230 nan 0.000 0.507 777 Y N 0.944 121.250 120.300 0.010 0.000 2.470 777 Y HA 0.170 4.721 4.550 0.002 0.000 0.284 777 Y C 1.392 177.264 175.900 -0.046 0.000 1.188 777 Y CA 0.330 58.388 58.100 -0.070 0.000 1.269 777 Y CB 0.166 38.532 38.460 -0.157 0.000 1.094 777 Y HN 0.319 nan 8.280 nan 0.000 0.518 778 K N -0.435 119.912 120.400 -0.088 0.000 2.379 778 K HA 0.041 4.363 4.320 0.003 0.000 0.194 778 K C 1.022 177.542 176.600 -0.134 0.000 1.031 778 K CA 0.473 56.685 56.287 -0.124 0.000 1.037 778 K CB 0.278 32.757 32.500 -0.035 0.000 0.824 778 K HN 0.463 nan 8.250 nan 0.000 0.516 779 Q N 0.469 120.210 119.800 -0.098 0.000 2.280 779 Q HA 0.151 4.492 4.340 0.003 0.000 0.201 779 Q C -0.086 175.845 176.000 -0.115 0.000 0.890 779 Q CA 0.199 55.961 55.803 -0.069 0.000 0.947 779 Q CB 0.380 29.120 28.738 0.004 0.000 1.081 779 Q HN 0.183 nan 8.270 nan 0.000 0.502 780 L N 1.711 122.788 121.223 -0.244 0.000 2.581 780 L HA 0.342 4.683 4.340 0.003 0.000 0.241 780 L C -0.447 176.198 176.870 -0.375 0.000 1.265 780 L CA -0.543 54.121 54.840 -0.294 0.000 0.954 780 L CB 0.322 42.232 42.059 -0.247 0.000 1.269 780 L HN 0.039 nan 8.230 nan 0.000 0.475 781 N N 1.891 120.387 118.700 -0.339 0.000 2.425 781 N HA 0.369 5.110 4.740 0.003 0.000 0.268 781 N C -1.436 173.928 175.510 -0.243 0.000 0.991 781 N CA -0.298 52.630 53.050 -0.203 0.000 0.931 781 N CB 1.058 39.446 38.487 -0.166 0.000 1.130 781 N HN 0.030 nan 8.380 nan 0.000 0.493 782 F N 1.360 121.225 119.950 -0.142 0.000 2.426 782 F HA 0.329 4.858 4.527 0.002 0.000 0.348 782 F C 1.444 177.219 175.800 -0.043 0.000 1.124 782 F CA -0.527 57.429 58.000 -0.073 0.000 1.008 782 F CB 2.049 40.997 39.000 -0.087 0.000 1.139 782 F HN 0.510 nan 8.300 nan 0.000 0.452 783 T N -2.136 112.476 114.554 0.098 0.000 3.074 783 T HA 0.187 4.538 4.350 0.003 0.000 0.258 783 T C 0.076 174.815 174.700 0.064 0.000 0.891 783 T CA -0.220 61.919 62.100 0.066 0.000 0.867 783 T CB -0.033 68.849 68.868 0.024 0.000 1.261 783 T HN 0.303 nan 8.240 nan 0.000 0.537 784 E N 3.048 123.286 120.200 0.063 0.000 2.254 784 E HA 0.554 4.905 4.350 0.003 0.000 0.258 784 E C -0.459 176.209 176.600 0.114 0.000 1.033 784 E CA -1.077 55.363 56.400 0.066 0.000 0.893 784 E CB -0.078 29.645 29.700 0.039 0.000 1.204 784 E HN 0.438 nan 8.360 nan 0.000 0.425 785 N N -0.079 118.684 118.700 0.105 0.000 2.479 785 N HA -0.027 4.715 4.740 0.003 0.000 0.257 785 N C 0.214 175.850 175.510 0.210 0.000 1.232 785 N CA -0.163 52.967 53.050 0.134 0.000 0.920 785 N CB 0.263 38.805 38.487 0.092 0.000 1.105 785 N HN 0.601 nan 8.380 nan 0.000 0.444 786 E N -0.410 119.966 120.200 0.293 0.000 2.197 786 E HA -0.343 4.009 4.350 0.003 0.000 0.205 786 E C 1.206 178.050 176.600 0.407 0.000 1.029 786 E CA 1.956 58.693 56.400 0.562 0.000 0.828 786 E CB -0.218 29.829 29.700 0.579 0.000 0.737 786 E HN 0.818 nan 8.360 nan 0.000 0.464 787 T N -0.155 114.505 114.554 0.176 0.000 2.962 787 T HA -0.161 4.190 4.350 0.003 0.000 0.270 787 T C 1.467 176.246 174.700 0.132 0.000 1.088 787 T CA 1.635 63.781 62.100 0.076 0.000 1.127 787 T CB -0.135 68.721 68.868 -0.020 0.000 0.883 787 T HN 0.104 nan 8.240 nan 0.000 0.493 788 D N 0.536 121.008 120.400 0.120 0.000 2.103 788 D HA -0.040 4.601 4.640 0.003 0.000 0.199 788 D C 2.006 178.342 176.300 0.060 0.000 0.978 788 D CA 0.972 55.017 54.000 0.076 0.000 0.829 788 D CB -0.223 40.608 40.800 0.052 0.000 0.981 788 D HN 0.428 nan 8.370 nan 0.000 0.464 789 N N -1.247 117.496 118.700 0.072 0.000 2.373 789 N HA -0.052 4.690 4.740 0.003 0.000 0.181 789 N C 1.203 176.737 175.510 0.040 0.000 1.082 789 N CA -0.021 53.025 53.050 -0.006 0.000 0.885 789 N CB -0.327 38.042 38.487 -0.196 0.000 0.977 789 N HN 0.097 nan 8.380 nan 0.000 0.462 790 F N 2.072 121.947 119.950 -0.125 0.000 2.225 790 F HA -0.271 4.257 4.527 0.002 0.000 0.302 790 F C 1.867 177.569 175.800 -0.163 0.000 1.068 790 F CA 1.912 59.700 58.000 -0.354 0.000 1.327 790 F CB -0.121 38.682 39.000 -0.328 0.000 1.043 790 F HN 0.318 nan 8.300 nan 0.000 0.506 791 E N -0.365 119.756 120.200 -0.131 0.000 2.021 791 E HA -0.113 4.239 4.350 0.003 0.000 0.191 791 E C 2.139 178.634 176.600 -0.176 0.000 0.971 791 E CA 1.359 57.643 56.400 -0.192 0.000 0.825 791 E CB -1.164 28.503 29.700 -0.054 0.000 0.788 791 E HN 0.180 nan 8.360 nan 0.000 0.460 792 V N 1.359 121.219 119.914 -0.090 0.000 2.277 792 V HA -0.333 3.789 4.120 0.003 0.000 0.255 792 V C 2.367 178.432 176.094 -0.049 0.000 1.074 792 V CA 2.434 64.692 62.300 -0.071 0.000 1.058 792 V CB -0.960 30.825 31.823 -0.062 0.000 0.656 792 V HN 0.334 nan 8.190 nan 0.000 0.449 793 F N 0.983 120.822 119.950 -0.185 0.000 2.095 793 F HA -0.242 4.286 4.527 0.002 0.000 0.298 793 F C 2.485 178.192 175.800 -0.155 0.000 1.104 793 F CA 2.281 60.198 58.000 -0.138 0.000 1.232 793 F CB -0.780 38.176 39.000 -0.073 0.000 0.987 793 F HN 0.154 nan 8.300 nan 0.000 0.475 794 Q N -0.125 119.316 119.800 -0.600 0.000 2.522 794 Q HA -0.190 4.152 4.340 0.003 0.000 0.216 794 Q C 1.384 177.124 176.000 -0.434 0.000 0.986 794 Q CA 1.472 56.863 55.803 -0.687 0.000 0.901 794 Q CB -0.049 28.314 28.738 -0.626 0.000 0.954 794 Q HN 0.506 nan 8.270 nan 0.000 0.502 795 K N -1.360 118.857 120.400 -0.305 0.000 2.464 795 K HA 0.123 4.445 4.320 0.003 0.000 0.206 795 K C 1.198 177.717 176.600 -0.135 0.000 1.186 795 K CA -0.266 55.906 56.287 -0.191 0.000 0.990 795 K CB 0.665 33.081 32.500 -0.139 0.000 1.003 795 K HN 0.096 nan 8.250 nan 0.000 0.562 796 I N 2.444 122.944 120.570 -0.116 0.000 2.530 796 I HA -0.229 3.943 4.170 0.003 0.000 0.257 796 I C 2.133 178.248 176.117 -0.003 0.000 1.179 796 I CA 1.570 62.862 61.300 -0.013 0.000 1.440 796 I CB -0.777 37.297 38.000 0.125 0.000 1.087 796 I HN 0.227 nan 8.210 nan 0.000 0.440 797 I N -1.973 118.551 120.570 -0.076 0.000 2.429 797 I HA 0.035 4.206 4.170 0.003 0.000 0.247 797 I C 1.004 177.098 176.117 -0.039 0.000 1.099 797 I CA 0.141 61.420 61.300 -0.034 0.000 1.422 797 I CB -0.624 37.327 38.000 -0.083 0.000 1.112 797 I HN -0.069 nan 8.210 nan 0.000 0.430 798 D N 0.000 120.353 120.400 -0.078 0.000 6.856 798 D HA 0.000 4.642 4.640 0.003 0.000 0.175 798 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 798 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683