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 1k90_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 0.000 176.314 176.300 0.023 0.000 2.045 294 D CA 0.000 54.011 54.000 0.018 0.000 0.868 294 D CB 0.000 40.805 40.800 0.008 0.000 0.688 295 V N -1.171 118.766 119.914 0.037 0.000 4.263 295 V HA 0.741 4.860 4.120 -0.001 0.000 0.280 295 V C -0.103 176.013 176.094 0.036 0.000 1.327 295 V CA -0.634 61.685 62.300 0.032 0.000 0.863 295 V CB 0.930 32.782 31.823 0.049 0.000 1.289 295 V HN 0.262 nan 8.190 nan 0.000 0.450 296 L N -0.194 121.052 121.223 0.039 0.000 2.409 296 L HA 0.687 5.026 4.340 -0.001 0.000 0.262 296 L C -0.585 176.332 176.870 0.079 0.000 0.992 296 L CA -0.572 54.304 54.840 0.060 0.000 0.817 296 L CB 2.462 44.562 42.059 0.067 0.000 1.350 296 L HN 0.750 nan 8.230 nan 0.000 0.411 297 K N 0.069 120.529 120.400 0.099 0.000 2.430 297 K HA 0.783 5.102 4.320 -0.001 0.000 0.268 297 K C -0.072 176.629 176.600 0.169 0.000 1.043 297 K CA -0.278 56.086 56.287 0.128 0.000 0.899 297 K CB 2.091 34.643 32.500 0.086 0.000 1.472 297 K HN 0.750 nan 8.250 nan 0.000 0.451 298 G N 0.977 109.897 108.800 0.200 0.000 2.564 298 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.273 298 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.273 298 G C 0.507 175.604 174.900 0.329 0.000 1.242 298 G CA 0.325 45.547 45.100 0.203 0.000 0.951 298 G HN 0.640 nan 8.290 nan 0.000 0.564 299 E N 0.116 120.452 120.200 0.227 0.000 2.265 299 E HA -0.111 4.238 4.350 -0.001 0.000 0.196 299 E C 2.307 179.003 176.600 0.160 0.000 0.996 299 E CA 1.541 58.065 56.400 0.207 0.000 0.832 299 E CB -0.152 29.626 29.700 0.130 0.000 0.756 299 E HN 0.466 nan 8.360 nan 0.000 0.491 300 K N 1.339 121.825 120.400 0.144 0.000 2.025 300 K HA -0.013 4.306 4.320 -0.001 0.000 0.207 300 K C 1.963 178.639 176.600 0.126 0.000 1.049 300 K CA 1.356 57.708 56.287 0.108 0.000 0.933 300 K CB -0.389 32.163 32.500 0.088 0.000 0.714 300 K HN 0.041 nan 8.250 nan 0.000 0.438 301 A N 0.451 123.389 122.820 0.197 0.000 1.972 301 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 301 A C 2.100 179.853 177.584 0.283 0.000 1.169 301 A CA 1.471 53.664 52.037 0.261 0.000 0.635 301 A CB -0.612 18.573 19.000 0.309 0.000 0.810 301 A HN 0.357 nan 8.150 nan 0.000 0.446 302 L N -0.121 121.229 121.223 0.212 0.000 2.005 302 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 302 L C 2.076 178.851 176.870 -0.158 0.000 1.072 302 L CA 1.998 56.762 54.840 -0.127 0.000 0.744 302 L CB -0.398 41.647 42.059 -0.023 0.000 0.895 302 L HN 0.282 nan 8.230 nan 0.000 0.433 303 K N -0.573 119.807 120.400 -0.034 0.000 2.589 303 K HA -0.093 4.226 4.320 -0.001 0.000 0.195 303 K C 1.306 177.877 176.600 -0.048 0.000 1.042 303 K CA 0.780 57.045 56.287 -0.036 0.000 0.940 303 K CB -0.201 32.303 32.500 0.007 0.000 0.776 303 K HN 0.491 nan 8.250 nan 0.000 0.487 304 A N 0.130 122.916 122.820 -0.056 0.000 2.456 304 A HA 0.035 4.354 4.320 -0.001 0.000 0.237 304 A C 1.764 179.292 177.584 -0.092 0.000 1.217 304 A CA 0.072 52.083 52.037 -0.043 0.000 0.962 304 A CB 0.272 19.278 19.000 0.010 0.000 1.079 304 A HN 0.223 nan 8.150 nan 0.000 0.536 305 S N -1.570 113.993 115.700 -0.229 0.000 2.496 305 S HA 0.337 4.806 4.470 -0.001 0.000 0.224 305 S C 1.738 176.123 174.600 -0.358 0.000 0.996 305 S CA 1.350 59.317 58.200 -0.388 0.000 0.927 305 S CB -0.116 62.383 63.200 -1.169 0.000 0.774 305 S HN 1.841 nan 8.310 nan 0.000 0.524 306 G N 0.809 109.436 108.800 -0.288 0.000 2.304 306 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 306 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 306 G C 0.026 174.779 174.900 -0.244 0.000 1.014 306 G CA 0.374 45.351 45.100 -0.205 0.000 0.619 306 G HN 0.547 nan 8.290 nan 0.000 0.525 307 L N 1.095 122.039 121.223 -0.466 0.000 2.499 307 L HA 0.385 4.725 4.340 -0.001 0.000 0.281 307 L C 1.112 177.805 176.870 -0.296 0.000 1.234 307 L CA 0.348 54.847 54.840 -0.569 0.000 0.839 307 L CB 0.973 42.451 42.059 -0.969 0.000 1.104 307 L HN 0.103 nan 8.230 nan 0.000 0.500 308 V N 6.359 126.218 119.914 -0.092 0.000 2.427 308 V HA 0.115 4.234 4.120 -0.001 0.000 0.268 308 V C -1.169 174.972 176.094 0.078 0.000 1.046 308 V CA -1.077 61.259 62.300 0.061 0.000 0.970 308 V CB 0.739 32.703 31.823 0.235 0.000 1.001 308 V HN 0.792 nan 8.190 nan 0.000 0.476 309 P HA -0.272 nan 4.420 nan 0.000 0.216 309 P C 1.289 178.636 177.300 0.079 0.000 1.151 309 P CA 1.734 64.865 63.100 0.053 0.000 0.953 309 P CB 0.399 32.132 31.700 0.056 0.000 0.789 310 E N -0.948 119.275 120.200 0.038 0.000 2.108 310 E HA -0.236 4.113 4.350 -0.001 0.000 0.203 310 E C 2.119 178.633 176.600 -0.145 0.000 1.022 310 E CA 1.780 58.142 56.400 -0.063 0.000 0.823 310 E CB -1.335 28.276 29.700 -0.149 0.000 0.744 310 E HN 0.570 nan 8.360 nan 0.000 0.456 311 H N -0.348 118.683 119.070 -0.065 0.000 2.357 311 H HA 0.083 4.638 4.556 -0.002 0.000 0.301 311 H C 1.926 177.125 175.328 -0.215 0.000 1.082 311 H CA 1.355 57.278 56.048 -0.210 0.000 1.342 311 H CB -0.409 29.292 29.762 -0.102 0.000 1.389 311 H HN 0.241 nan 8.280 nan 0.000 0.511 312 A N 1.122 124.019 122.820 0.129 0.000 1.873 312 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 312 A C 1.913 179.772 177.584 0.457 0.000 1.193 312 A CA 2.176 54.375 52.037 0.270 0.000 0.629 312 A CB -0.619 18.374 19.000 -0.011 0.000 0.826 312 A HN 0.343 nan 8.150 nan 0.000 0.447 313 D N -0.094 120.505 120.400 0.331 0.000 2.106 313 D HA -0.116 4.523 4.640 -0.001 0.000 0.191 313 D C 2.181 178.574 176.300 0.155 0.000 0.997 313 D CA 1.815 55.978 54.000 0.271 0.000 0.834 313 D CB -0.550 40.332 40.800 0.137 0.000 0.956 313 D HN 0.433 nan 8.370 nan 0.000 0.448 314 A N -0.472 122.352 122.820 0.007 0.000 2.131 314 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 314 A C 2.059 179.621 177.584 -0.037 0.000 1.158 314 A CA 0.852 52.836 52.037 -0.088 0.000 0.665 314 A CB -0.959 17.902 19.000 -0.231 0.000 0.795 314 A HN 0.247 nan 8.150 nan 0.000 0.460 315 F N -0.069 119.987 119.950 0.177 0.000 2.293 315 F HA -0.073 4.453 4.527 -0.002 0.000 0.297 315 F C 2.271 178.177 175.800 0.177 0.000 1.089 315 F CA 1.014 59.134 58.000 0.200 0.000 1.377 315 F CB 0.003 39.171 39.000 0.279 0.000 1.051 315 F HN 0.139 nan 8.300 nan 0.000 0.511 316 K N 0.926 121.542 120.400 0.359 0.000 2.020 316 K HA -0.250 4.069 4.320 -0.001 0.000 0.212 316 K C 1.804 178.477 176.600 0.120 0.000 1.050 316 K CA 1.837 58.240 56.287 0.194 0.000 0.929 316 K CB -0.354 32.192 32.500 0.076 0.000 0.714 316 K HN 0.209 nan 8.250 nan 0.000 0.443 317 K N 0.443 120.899 120.400 0.094 0.000 2.107 317 K HA -0.208 4.112 4.320 -0.001 0.000 0.211 317 K C 2.080 178.722 176.600 0.070 0.000 1.049 317 K CA 1.753 58.070 56.287 0.050 0.000 0.927 317 K CB -0.321 32.186 32.500 0.013 0.000 0.714 317 K HN 0.055 nan 8.250 nan 0.000 0.452 318 I N 0.856 121.503 120.570 0.128 0.000 2.286 318 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 318 I C 2.371 178.560 176.117 0.120 0.000 1.104 318 I CA 1.157 62.543 61.300 0.142 0.000 1.397 318 I CB -0.613 37.530 38.000 0.238 0.000 1.072 318 I HN 0.115 nan 8.210 nan 0.000 0.417 319 A N 1.440 124.334 122.820 0.123 0.000 1.883 319 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 319 A C 2.447 180.045 177.584 0.022 0.000 1.186 319 A CA 2.306 54.377 52.037 0.057 0.000 0.624 319 A CB -0.705 18.317 19.000 0.036 0.000 0.822 319 A HN 0.526 nan 8.150 nan 0.000 0.444 320 R N -0.354 120.159 120.500 0.022 0.000 2.056 320 R HA -0.057 4.282 4.340 -0.001 0.000 0.227 320 R C 1.907 178.221 176.300 0.024 0.000 1.149 320 R CA 1.401 57.506 56.100 0.008 0.000 0.937 320 R CB -0.833 29.467 30.300 0.000 0.000 0.835 320 R HN 0.511 nan 8.270 nan 0.000 0.430 321 E N 1.040 121.257 120.200 0.030 0.000 2.055 321 E HA -0.219 4.130 4.350 -0.001 0.000 0.209 321 E C 2.008 178.632 176.600 0.040 0.000 1.036 321 E CA 2.049 58.466 56.400 0.030 0.000 0.849 321 E CB -0.278 29.440 29.700 0.030 0.000 0.767 321 E HN 0.355 nan 8.360 nan 0.000 0.461 322 L N 1.024 122.284 121.223 0.060 0.000 2.610 322 L HA -0.022 4.317 4.340 -0.001 0.000 0.232 322 L C 0.672 177.591 176.870 0.081 0.000 1.149 322 L CA -0.158 54.728 54.840 0.075 0.000 0.872 322 L CB -0.475 41.650 42.059 0.111 0.000 0.992 322 L HN 0.266 nan 8.230 nan 0.000 0.447 323 N N 2.013 120.755 118.700 0.071 0.000 2.650 323 N HA -0.178 4.561 4.740 -0.001 0.000 0.272 323 N C -0.534 175.090 175.510 0.191 0.000 1.058 323 N CA 1.160 54.268 53.050 0.098 0.000 0.765 323 N CB -0.330 38.205 38.487 0.079 0.000 0.902 323 N HN 0.498 nan 8.380 nan 0.000 0.551 324 T N -1.013 113.619 114.554 0.130 0.000 2.853 324 T HA 0.451 4.800 4.350 -0.001 0.000 0.311 324 T C -0.694 174.014 174.700 0.013 0.000 1.307 324 T CA -0.795 61.413 62.100 0.179 0.000 1.019 324 T CB 0.987 69.987 68.868 0.220 0.000 1.264 324 T HN 0.125 nan 8.240 nan 0.000 0.497 325 Y N 0.695 120.966 120.300 -0.048 0.000 2.316 325 Y HA 0.602 5.151 4.550 -0.002 0.000 0.331 325 Y C 0.417 176.284 175.900 -0.055 0.000 1.083 325 Y CA -0.881 57.174 58.100 -0.076 0.000 1.206 325 Y CB 0.928 39.320 38.460 -0.114 0.000 1.195 325 Y HN 0.510 nan 8.280 nan 0.000 0.497 326 I N 5.794 126.361 120.570 -0.004 0.000 2.359 326 I HA 0.215 4.385 4.170 -0.001 0.000 0.284 326 I C -1.364 174.550 176.117 -0.340 0.000 1.018 326 I CA -0.608 60.554 61.300 -0.231 0.000 1.173 326 I CB 0.622 38.440 38.000 -0.302 0.000 1.326 326 I HN 0.278 nan 8.210 nan 0.000 0.462 327 L N 7.290 128.319 121.223 -0.323 0.000 2.313 327 L HA 0.548 4.887 4.340 -0.001 0.000 0.283 327 L C -0.571 176.133 176.870 -0.278 0.000 1.013 327 L CA -0.055 54.674 54.840 -0.185 0.000 0.816 327 L CB 0.953 43.093 42.059 0.134 0.000 1.236 327 L HN 0.279 nan 8.230 nan 0.000 0.419 328 F N 1.594 121.612 119.950 0.113 0.000 2.556 328 F HA 0.647 5.173 4.527 -0.001 0.000 0.327 328 F C 0.817 176.694 175.800 0.129 0.000 1.059 328 F CA -0.948 57.113 58.000 0.102 0.000 0.953 328 F CB 1.504 40.508 39.000 0.007 0.000 1.227 328 F HN 0.327 nan 8.300 nan 0.000 0.478 329 R N 0.977 121.701 120.500 0.373 0.000 2.541 329 R HA 0.389 4.728 4.340 -0.001 0.000 0.263 329 R C -2.549 173.845 176.300 0.158 0.000 1.112 329 R CA -1.706 54.542 56.100 0.247 0.000 1.170 329 R CB -0.011 30.450 30.300 0.269 0.000 1.167 329 R HN 0.226 nan 8.270 nan 0.000 0.582 330 P HA 0.011 nan 4.420 nan 0.000 0.268 330 P C -0.923 176.392 177.300 0.025 0.000 1.205 330 P CA 0.084 63.208 63.100 0.041 0.000 0.771 330 P CB 0.555 32.277 31.700 0.036 0.000 0.858 331 V N 3.774 123.672 119.914 -0.028 0.000 2.378 331 V HA 0.192 4.311 4.120 -0.001 0.000 0.288 331 V C 0.484 176.554 176.094 -0.039 0.000 1.016 331 V CA -0.810 61.475 62.300 -0.024 0.000 0.840 331 V CB 0.829 32.631 31.823 -0.035 0.000 0.994 331 V HN 0.594 nan 8.190 nan 0.000 0.431 332 N N 4.271 122.955 118.700 -0.028 0.000 2.034 332 N HA -0.131 4.608 4.740 -0.001 0.000 0.293 332 N C 1.276 176.752 175.510 -0.056 0.000 1.336 332 N CA 0.246 53.275 53.050 -0.036 0.000 0.819 332 N CB 0.445 38.905 38.487 -0.045 0.000 1.071 332 N HN 0.601 nan 8.380 nan 0.000 0.495 333 K N 3.089 123.461 120.400 -0.047 0.000 2.057 333 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 333 K C 1.263 177.826 176.600 -0.063 0.000 1.049 333 K CA 0.929 57.183 56.287 -0.055 0.000 0.931 333 K CB 0.043 32.520 32.500 -0.038 0.000 0.714 333 K HN 0.593 nan 8.250 nan 0.000 0.440 334 L N 0.090 121.278 121.223 -0.059 0.000 2.549 334 L HA -0.055 4.284 4.340 -0.001 0.000 0.229 334 L C 1.875 178.665 176.870 -0.134 0.000 1.158 334 L CA 1.097 55.890 54.840 -0.078 0.000 0.842 334 L CB -1.078 40.941 42.059 -0.066 0.000 0.952 334 L HN 0.127 nan 8.230 nan 0.000 0.452 335 A N -1.598 121.137 122.820 -0.142 0.000 2.348 335 A HA 0.027 4.346 4.320 -0.001 0.000 0.224 335 A C 2.216 179.700 177.584 -0.167 0.000 1.227 335 A CA 0.732 52.650 52.037 -0.198 0.000 0.885 335 A CB -0.177 18.707 19.000 -0.192 0.000 0.933 335 A HN 0.275 nan 8.150 nan 0.000 0.506 336 T N 0.325 114.808 114.554 -0.118 0.000 2.777 336 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 336 T C 1.873 176.523 174.700 -0.083 0.000 1.040 336 T CA 1.801 63.846 62.100 -0.092 0.000 1.141 336 T CB -0.408 68.416 68.868 -0.073 0.000 0.868 336 T HN 0.489 nan 8.240 nan 0.000 0.444 337 N N 1.040 119.694 118.700 -0.077 0.000 2.188 337 N HA 0.028 4.768 4.740 -0.001 0.000 0.184 337 N C 1.995 177.468 175.510 -0.061 0.000 1.018 337 N CA 0.875 53.895 53.050 -0.051 0.000 0.858 337 N CB -0.400 38.059 38.487 -0.046 0.000 0.989 337 N HN 0.426 nan 8.380 nan 0.000 0.426 338 L N 0.896 122.046 121.223 -0.122 0.000 2.017 338 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 338 L C 2.217 179.041 176.870 -0.076 0.000 1.073 338 L CA 0.978 55.732 54.840 -0.142 0.000 0.745 338 L CB -0.496 41.375 42.059 -0.314 0.000 0.894 338 L HN 0.099 nan 8.230 nan 0.000 0.432 339 I N -0.050 120.451 120.570 -0.115 0.000 2.208 339 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 339 I C 2.715 178.862 176.117 0.050 0.000 1.097 339 I CA 1.406 62.638 61.300 -0.113 0.000 1.363 339 I CB -0.406 37.361 38.000 -0.390 0.000 1.051 339 I HN 0.282 nan 8.210 nan 0.000 0.413 340 K N 1.233 121.657 120.400 0.040 0.000 2.057 340 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 340 K C 2.183 178.879 176.600 0.160 0.000 1.049 340 K CA 1.819 58.203 56.287 0.161 0.000 0.931 340 K CB -0.064 32.497 32.500 0.101 0.000 0.714 340 K HN 0.364 nan 8.250 nan 0.000 0.440 341 S N -0.966 114.784 115.700 0.083 0.000 2.603 341 S HA 0.050 4.519 4.470 -0.001 0.000 0.229 341 S C 1.205 175.831 174.600 0.043 0.000 0.972 341 S CA 0.718 58.949 58.200 0.051 0.000 0.935 341 S CB -0.018 63.193 63.200 0.018 0.000 0.769 341 S HN 0.562 nan 8.310 nan 0.000 0.536 342 G N 0.048 108.914 108.800 0.112 0.000 2.157 342 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.239 342 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.239 342 G C 0.031 174.886 174.900 -0.075 0.000 0.982 342 G CA -0.123 44.942 45.100 -0.057 0.000 0.650 342 G HN 0.698 nan 8.290 nan 0.000 0.527 343 V N 1.106 121.045 119.914 0.042 0.000 2.872 343 V HA 0.492 4.612 4.120 -0.001 0.000 0.307 343 V C 1.372 177.503 176.094 0.063 0.000 1.072 343 V CA 0.172 62.487 62.300 0.024 0.000 1.148 343 V CB 1.048 32.872 31.823 0.000 0.000 0.954 343 V HN 1.249 nan 8.190 nan 0.000 0.490 344 A N 3.619 126.460 122.820 0.035 0.000 2.386 344 A HA 0.557 4.876 4.320 -0.001 0.000 0.248 344 A C 0.595 178.193 177.584 0.023 0.000 1.082 344 A CA 0.175 52.241 52.037 0.049 0.000 0.789 344 A CB 0.144 19.157 19.000 0.022 0.000 1.025 344 A HN 1.084 nan 8.150 nan 0.000 0.490 345 T N -0.188 114.370 114.554 0.007 0.000 2.859 345 T HA 0.548 4.897 4.350 -0.001 0.000 0.281 345 T C -0.168 174.523 174.700 -0.016 0.000 1.005 345 T CA -0.932 61.135 62.100 -0.054 0.000 1.025 345 T CB 1.037 69.818 68.868 -0.145 0.000 0.977 345 T HN 0.773 nan 8.240 nan 0.000 0.458 346 K N 1.995 122.391 120.400 -0.006 0.000 2.322 346 K HA 0.530 4.849 4.320 -0.001 0.000 0.283 346 K C 0.461 177.092 176.600 0.053 0.000 1.042 346 K CA -0.764 55.538 56.287 0.024 0.000 0.958 346 K CB 0.595 33.114 32.500 0.032 0.000 0.984 346 K HN 0.743 nan 8.250 nan 0.000 0.473 347 G N 1.839 110.672 108.800 0.056 0.000 2.583 347 G HA2 0.219 4.178 3.960 -0.001 0.000 0.280 347 G HA3 0.219 4.178 3.960 -0.001 0.000 0.280 347 G C 0.678 175.639 174.900 0.101 0.000 1.376 347 G CA -1.090 44.069 45.100 0.097 0.000 1.043 347 G HN 0.625 nan 8.290 nan 0.000 0.538 348 L N 0.609 121.896 121.223 0.107 0.000 2.549 348 L HA -0.065 4.274 4.340 -0.001 0.000 0.230 348 L C 2.184 179.143 176.870 0.148 0.000 1.162 348 L CA 0.779 55.686 54.840 0.111 0.000 0.834 348 L CB -0.440 41.673 42.059 0.090 0.000 0.947 348 L HN 0.633 nan 8.230 nan 0.000 0.452 349 N N -0.474 118.232 118.700 0.010 0.000 2.467 349 N HA -0.055 4.685 4.740 -0.001 0.000 0.184 349 N C 0.158 175.661 175.510 -0.011 0.000 1.106 349 N CA 0.375 53.338 53.050 -0.144 0.000 0.892 349 N CB 0.062 38.289 38.487 -0.434 0.000 0.969 349 N HN 0.074 nan 8.380 nan 0.000 0.454 350 V N 1.435 121.406 119.914 0.095 0.000 2.398 350 V HA 0.177 4.297 4.120 -0.001 0.000 0.282 350 V C -0.399 175.821 176.094 0.210 0.000 1.014 350 V CA -0.645 61.726 62.300 0.118 0.000 0.838 350 V CB 1.098 32.963 31.823 0.069 0.000 1.018 350 V HN 0.121 nan 8.190 nan 0.000 0.432 351 H N 2.537 121.588 119.070 -0.031 0.000 2.548 351 H HA 0.266 4.821 4.556 -0.002 0.000 0.265 351 H C 1.668 176.963 175.328 -0.055 0.000 0.969 351 H CA 0.276 56.287 56.048 -0.063 0.000 1.155 351 H CB 0.138 29.837 29.762 -0.106 0.000 1.394 351 H HN 0.714 nan 8.280 nan 0.000 0.570 352 G N 0.888 109.736 108.800 0.081 0.000 2.568 352 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.231 352 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.231 352 G C -0.097 174.812 174.900 0.014 0.000 1.261 352 G CA -0.304 44.811 45.100 0.026 0.000 0.855 352 G HN 0.096 nan 8.290 nan 0.000 0.576 353 K N 0.478 120.881 120.400 0.005 0.000 2.234 353 K HA 0.365 4.684 4.320 -0.001 0.000 0.282 353 K C 0.880 177.487 176.600 0.012 0.000 1.039 353 K CA -0.246 56.047 56.287 0.010 0.000 0.928 353 K CB 1.196 33.711 32.500 0.024 0.000 1.039 353 K HN 0.640 nan 8.250 nan 0.000 0.470 354 S N 0.847 116.552 115.700 0.008 0.000 2.608 354 S HA 0.283 4.752 4.470 -0.001 0.000 0.261 354 S C 0.302 174.900 174.600 -0.002 0.000 1.314 354 S CA -0.719 57.478 58.200 -0.004 0.000 0.992 354 S CB 1.134 64.322 63.200 -0.021 0.000 0.935 354 S HN 0.432 nan 8.310 nan 0.000 0.564 355 S N -0.246 115.429 115.700 -0.041 0.000 2.578 355 S HA 0.533 5.002 4.470 -0.001 0.000 0.301 355 S C -1.021 173.552 174.600 -0.045 0.000 1.091 355 S CA -0.502 57.653 58.200 -0.075 0.000 1.032 355 S CB 1.039 64.082 63.200 -0.262 0.000 1.064 355 S HN 0.853 nan 8.310 nan 0.000 0.508 356 D N 1.761 122.196 120.400 0.059 0.000 2.760 356 D HA 0.236 4.875 4.640 -0.001 0.000 0.314 356 D C -0.196 176.238 176.300 0.223 0.000 1.464 356 D CA -0.410 53.651 54.000 0.101 0.000 0.797 356 D CB -0.315 40.559 40.800 0.124 0.000 1.149 356 D HN 0.577 nan 8.370 nan 0.000 0.455 357 W N -0.570 120.714 121.300 -0.027 0.000 3.153 357 W HA 0.507 5.166 4.660 -0.001 0.000 0.316 357 W C 0.094 176.557 176.519 -0.093 0.000 1.255 357 W CA -0.750 56.576 57.345 -0.031 0.000 1.192 357 W CB 0.497 29.968 29.460 0.019 0.000 1.400 357 W HN 0.391 nan 8.180 nan 0.000 0.568 358 G N 1.403 110.182 108.800 -0.034 0.000 2.804 358 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.230 358 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.230 358 G C -2.010 172.577 174.900 -0.521 0.000 1.386 358 G CA -0.082 44.739 45.100 -0.466 0.000 0.875 358 G HN 0.410 nan 8.290 nan 0.000 0.557 359 P HA -0.059 nan 4.420 nan 0.000 0.214 359 P C 2.093 179.218 177.300 -0.291 0.000 1.163 359 P CA 1.755 64.605 63.100 -0.418 0.000 0.883 359 P CB -0.072 31.360 31.700 -0.446 0.000 0.788 360 V N -0.602 119.080 119.914 -0.387 0.000 3.284 360 V HA -0.077 4.043 4.120 -0.001 0.000 0.273 360 V C 0.789 176.831 176.094 -0.087 0.000 1.178 360 V CA 0.667 62.832 62.300 -0.226 0.000 1.177 360 V CB -1.929 29.686 31.823 -0.347 0.000 0.793 360 V HN 0.057 nan 8.190 nan 0.000 0.536 361 A N 0.158 122.860 122.820 -0.198 0.000 2.583 361 A HA 0.383 4.702 4.320 -0.001 0.000 0.249 361 A C 1.708 179.217 177.584 -0.123 0.000 1.035 361 A CA 0.887 52.830 52.037 -0.158 0.000 0.777 361 A CB -0.967 17.954 19.000 -0.132 0.000 0.942 361 A HN 1.894 nan 8.150 nan 0.000 0.516 362 G N 1.249 109.949 108.800 -0.166 0.000 2.234 362 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.235 362 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.235 362 G C 0.098 174.761 174.900 -0.395 0.000 0.997 362 G CA 0.584 45.502 45.100 -0.302 0.000 0.623 362 G HN 0.890 nan 8.290 nan 0.000 0.514 363 Y N -0.133 120.099 120.300 -0.113 0.000 2.654 363 Y HA 0.754 5.303 4.550 -0.001 0.000 0.328 363 Y C 0.728 176.576 175.900 -0.086 0.000 1.174 363 Y CA -1.454 56.590 58.100 -0.093 0.000 1.293 363 Y CB 0.743 39.143 38.460 -0.099 0.000 1.464 363 Y HN -0.024 nan 8.280 nan 0.000 0.559 364 I N 3.047 123.703 120.570 0.143 0.000 2.310 364 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 364 I C -2.702 173.443 176.117 0.048 0.000 1.073 364 I CA -3.390 57.947 61.300 0.062 0.000 1.216 364 I CB -0.224 37.812 38.000 0.060 0.000 1.415 364 I HN 0.178 nan 8.210 nan 0.000 0.480 365 P HA 0.072 nan 4.420 nan 0.000 0.269 365 P C 0.750 178.069 177.300 0.032 0.000 1.209 365 P CA -0.093 62.992 63.100 -0.026 0.000 0.776 365 P CB 0.849 32.479 31.700 -0.116 0.000 0.876 366 F N 1.953 121.871 119.950 -0.052 0.000 2.128 366 F HA -0.071 4.455 4.527 -0.002 0.000 0.295 366 F C 0.927 176.725 175.800 -0.004 0.000 1.100 366 F CA 1.167 59.155 58.000 -0.021 0.000 1.260 366 F CB -0.255 38.733 39.000 -0.019 0.000 1.009 366 F HN 0.201 nan 8.300 nan 0.000 0.476 367 D N 1.170 121.595 120.400 0.042 0.000 2.416 367 D HA -0.012 4.627 4.640 -0.001 0.000 0.240 367 D C 1.098 177.376 176.300 -0.035 0.000 1.250 367 D CA 0.144 54.146 54.000 0.004 0.000 0.967 367 D CB 0.448 41.335 40.800 0.146 0.000 1.059 367 D HN 0.265 nan 8.370 nan 0.000 0.512 368 Q N 2.062 121.820 119.800 -0.070 0.000 2.376 368 Q HA -0.200 4.140 4.340 -0.001 0.000 0.211 368 Q C 0.743 176.789 176.000 0.077 0.000 0.986 368 Q CA 0.909 56.703 55.803 -0.014 0.000 0.886 368 Q CB -0.020 28.701 28.738 -0.029 0.000 0.927 368 Q HN 0.596 nan 8.270 nan 0.000 0.457 369 D N -0.468 120.006 120.400 0.123 0.000 2.352 369 D HA -0.022 4.617 4.640 -0.001 0.000 0.232 369 D C 0.911 177.346 176.300 0.226 0.000 1.055 369 D CA 0.273 54.420 54.000 0.244 0.000 0.891 369 D CB 0.079 41.081 40.800 0.336 0.000 0.897 369 D HN 0.172 nan 8.370 nan 0.000 0.529 370 L N -0.330 120.922 121.223 0.049 0.000 2.906 370 L HA 0.222 4.561 4.340 -0.001 0.000 0.255 370 L C 0.888 177.642 176.870 -0.193 0.000 1.166 370 L CA -0.269 54.463 54.840 -0.180 0.000 0.977 370 L CB 0.243 42.014 42.059 -0.480 0.000 1.313 370 L HN 0.011 nan 8.230 nan 0.000 0.549 371 S N -0.721 115.034 115.700 0.090 0.000 2.666 371 S HA 0.162 4.631 4.470 -0.001 0.000 0.279 371 S C 1.200 176.013 174.600 0.355 0.000 1.149 371 S CA -0.583 57.677 58.200 0.099 0.000 1.020 371 S CB 0.843 64.085 63.200 0.070 0.000 1.127 371 S HN 0.303 nan 8.310 nan 0.000 0.537 372 K N -0.023 120.522 120.400 0.243 0.000 2.281 372 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 372 K C 0.769 177.519 176.600 0.250 0.000 1.046 372 K CA 0.923 57.379 56.287 0.282 0.000 0.938 372 K CB -0.262 32.329 32.500 0.151 0.000 0.737 372 K HN 0.214 nan 8.250 nan 0.000 0.458 373 K N 1.512 122.044 120.400 0.221 0.000 2.504 373 K HA 0.011 4.330 4.320 -0.001 0.000 0.199 373 K C -0.228 176.512 176.600 0.234 0.000 1.028 373 K CA -0.116 56.273 56.287 0.171 0.000 1.164 373 K CB -0.785 31.784 32.500 0.114 0.000 0.877 373 K HN 0.326 nan 8.250 nan 0.000 0.508 374 H N 1.443 120.641 119.070 0.213 0.000 3.193 374 H HA 0.085 4.640 4.556 -0.001 0.000 0.306 374 H C 1.059 176.422 175.328 0.059 0.000 0.960 374 H CA 1.535 57.691 56.048 0.180 0.000 1.375 374 H CB -0.165 29.565 29.762 -0.054 0.000 1.321 374 H HN 0.578 nan 8.280 nan 0.000 0.578 375 G N 3.821 112.744 108.800 0.204 0.000 2.593 375 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.237 375 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.237 375 G C -0.577 174.348 174.900 0.041 0.000 1.312 375 G CA 0.141 45.213 45.100 -0.045 0.000 0.896 375 G HN 1.140 nan 8.290 nan 0.000 0.574 376 Q N -1.341 118.458 119.800 -0.002 0.000 2.459 376 Q HA -0.272 4.067 4.340 -0.001 0.000 0.322 376 Q C 1.403 177.427 176.000 0.040 0.000 1.427 376 Q CA 1.158 56.971 55.803 0.016 0.000 0.861 376 Q CB -1.351 27.402 28.738 0.025 0.000 1.137 376 Q HN 0.846 nan 8.270 nan 0.000 0.394 377 Q N 0.627 120.450 119.800 0.038 0.000 2.105 377 Q HA -0.274 4.065 4.340 -0.001 0.000 0.217 377 Q C 1.661 177.687 176.000 0.043 0.000 1.029 377 Q CA 2.560 58.392 55.803 0.048 0.000 0.899 377 Q CB -0.129 28.628 28.738 0.031 0.000 1.000 377 Q HN 0.756 nan 8.270 nan 0.000 0.414 378 L N -0.809 120.432 121.223 0.029 0.000 2.156 378 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 378 L C 2.492 179.377 176.870 0.024 0.000 1.095 378 L CA 0.647 55.501 54.840 0.024 0.000 0.770 378 L CB -0.620 41.450 42.059 0.018 0.000 0.914 378 L HN 0.276 nan 8.230 nan 0.000 0.439 379 A N 0.347 123.185 122.820 0.030 0.000 1.845 379 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 379 A C 2.372 179.978 177.584 0.035 0.000 1.195 379 A CA 1.742 53.798 52.037 0.031 0.000 0.616 379 A CB -0.894 18.129 19.000 0.039 0.000 0.832 379 A HN 0.123 nan 8.150 nan 0.000 0.443 380 V N 0.565 120.514 119.914 0.058 0.000 2.231 380 V HA -0.373 3.746 4.120 -0.001 0.000 0.250 380 V C 2.492 178.601 176.094 0.025 0.000 1.058 380 V CA 2.581 64.919 62.300 0.065 0.000 1.022 380 V CB -1.110 30.778 31.823 0.108 0.000 0.640 380 V HN 0.665 nan 8.190 nan 0.000 0.445 381 E N 0.068 120.283 120.200 0.024 0.000 2.033 381 E HA -0.350 3.999 4.350 -0.001 0.000 0.199 381 E C 2.242 178.831 176.600 -0.018 0.000 1.011 381 E CA 1.793 58.195 56.400 0.003 0.000 0.815 381 E CB -0.351 29.357 29.700 0.013 0.000 0.755 381 E HN 0.453 nan 8.360 nan 0.000 0.451 382 K N 1.029 121.423 120.400 -0.011 0.000 2.089 382 K HA -0.178 4.141 4.320 -0.001 0.000 0.210 382 K C 1.968 178.545 176.600 -0.039 0.000 1.048 382 K CA 1.939 58.213 56.287 -0.023 0.000 0.926 382 K CB -0.915 31.575 32.500 -0.016 0.000 0.714 382 K HN 0.198 nan 8.250 nan 0.000 0.448 383 G N 0.568 109.347 108.800 -0.035 0.000 2.453 383 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.215 383 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.215 383 G C 1.410 176.253 174.900 -0.094 0.000 1.201 383 G CA 0.834 45.906 45.100 -0.047 0.000 0.784 383 G HN 0.357 nan 8.290 nan 0.000 0.545 384 N N 0.466 119.092 118.700 -0.123 0.000 2.037 384 N HA -0.156 4.583 4.740 -0.001 0.000 0.196 384 N C 2.111 177.507 175.510 -0.191 0.000 1.034 384 N CA 1.430 54.344 53.050 -0.226 0.000 0.861 384 N CB -0.604 37.773 38.487 -0.182 0.000 1.039 384 N HN 0.264 nan 8.380 nan 0.000 0.427 385 L N 2.106 123.266 121.223 -0.104 0.000 2.079 385 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 385 L C 1.965 178.793 176.870 -0.069 0.000 1.081 385 L CA 1.750 56.548 54.840 -0.070 0.000 0.752 385 L CB -0.482 41.550 42.059 -0.045 0.000 0.896 385 L HN 0.056 nan 8.230 nan 0.000 0.433 386 E N -0.221 119.935 120.200 -0.075 0.000 2.106 386 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 386 E C 2.007 178.582 176.600 -0.041 0.000 0.984 386 E CA 0.924 57.284 56.400 -0.065 0.000 0.806 386 E CB -0.438 29.236 29.700 -0.042 0.000 0.750 386 E HN 0.584 nan 8.360 nan 0.000 0.458 387 N N 1.352 120.009 118.700 -0.072 0.000 2.039 387 N HA -0.133 4.607 4.740 -0.001 0.000 0.193 387 N C 1.710 177.259 175.510 0.066 0.000 1.044 387 N CA 1.067 54.099 53.050 -0.032 0.000 0.847 387 N CB -0.278 38.069 38.487 -0.233 0.000 1.030 387 N HN 0.183 nan 8.380 nan 0.000 0.422 388 K N 1.156 121.567 120.400 0.017 0.000 2.059 388 K HA -0.141 4.178 4.320 -0.001 0.000 0.212 388 K C 1.934 178.578 176.600 0.073 0.000 1.050 388 K CA 1.289 57.645 56.287 0.116 0.000 0.927 388 K CB -0.077 32.459 32.500 0.060 0.000 0.714 388 K HN 0.242 nan 8.250 nan 0.000 0.447 389 K N 0.479 120.891 120.400 0.019 0.000 2.057 389 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 389 K C 2.355 178.971 176.600 0.027 0.000 1.049 389 K CA 1.497 57.779 56.287 -0.007 0.000 0.931 389 K CB -0.124 32.348 32.500 -0.047 0.000 0.714 389 K HN 0.052 nan 8.250 nan 0.000 0.440 390 S N 1.578 117.331 115.700 0.087 0.000 2.368 390 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 390 S C 2.014 176.717 174.600 0.171 0.000 1.030 390 S CA 0.972 59.289 58.200 0.196 0.000 0.999 390 S CB -0.189 63.097 63.200 0.144 0.000 0.844 390 S HN 0.219 nan 8.310 nan 0.000 0.459 391 I N 1.551 122.202 120.570 0.136 0.000 2.394 391 I HA -0.182 3.988 4.170 -0.001 0.000 0.251 391 I C 2.704 178.861 176.117 0.067 0.000 1.136 391 I CA 1.555 62.923 61.300 0.113 0.000 1.425 391 I CB -0.285 37.804 38.000 0.149 0.000 1.079 391 I HN 0.497 nan 8.210 nan 0.000 0.425 392 T N -2.939 111.641 114.554 0.042 0.000 2.988 392 T HA 0.012 4.361 4.350 -0.001 0.000 0.240 392 T C 1.542 176.212 174.700 -0.051 0.000 1.014 392 T CA 0.202 62.303 62.100 0.001 0.000 1.155 392 T CB -0.429 68.438 68.868 -0.001 0.000 0.872 392 T HN 0.277 nan 8.240 nan 0.000 0.440 393 E N 0.966 121.093 120.200 -0.122 0.000 2.409 393 E HA -0.093 4.256 4.350 -0.001 0.000 0.198 393 E C 0.553 176.871 176.600 -0.470 0.000 1.024 393 E CA 0.725 56.949 56.400 -0.293 0.000 0.861 393 E CB -0.095 29.375 29.700 -0.384 0.000 0.788 393 E HN 0.664 nan 8.360 nan 0.000 0.521 394 H N 0.399 119.471 119.070 0.003 0.000 2.562 394 H HA 0.176 4.731 4.556 -0.002 0.000 0.249 394 H C -0.364 174.968 175.328 0.008 0.000 1.195 394 H CA -0.414 55.638 56.048 0.006 0.000 0.938 394 H CB 0.039 29.806 29.762 0.009 0.000 1.891 394 H HN 0.066 nan 8.280 nan 0.000 0.595 395 E N 0.412 120.652 120.200 0.065 0.000 2.653 395 E HA 0.076 4.425 4.350 -0.001 0.000 0.264 395 E C 1.460 178.089 176.600 0.049 0.000 0.949 395 E CA 1.623 58.050 56.400 0.044 0.000 0.953 395 E CB 0.147 29.856 29.700 0.015 0.000 0.925 395 E HN 0.656 nan 8.360 nan 0.000 0.475 396 G N 4.217 113.038 108.800 0.035 0.000 2.396 396 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.242 396 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.242 396 G C 0.964 175.884 174.900 0.032 0.000 1.069 396 G CA 0.524 45.640 45.100 0.027 0.000 0.633 396 G HN 0.570 nan 8.290 nan 0.000 0.517 397 E N 0.110 120.342 120.200 0.053 0.000 2.024 397 E HA 0.260 4.609 4.350 -0.001 0.000 0.190 397 E C 0.997 177.615 176.600 0.030 0.000 0.974 397 E CA 0.652 57.076 56.400 0.040 0.000 0.810 397 E CB 0.116 29.847 29.700 0.051 0.000 0.775 397 E HN 0.511 nan 8.360 nan 0.000 0.453 398 I N -0.255 120.348 120.570 0.056 0.000 2.607 398 I HA 0.514 4.683 4.170 -0.001 0.000 0.305 398 I C 0.528 176.675 176.117 0.051 0.000 0.995 398 I CA -0.234 61.095 61.300 0.049 0.000 1.148 398 I CB 1.924 39.961 38.000 0.062 0.000 1.323 398 I HN 0.109 nan 8.210 nan 0.000 0.461 399 G N 3.731 112.554 108.800 0.037 0.000 2.634 399 G HA2 0.656 4.615 3.960 -0.001 0.000 0.309 399 G HA3 0.656 4.615 3.960 -0.001 0.000 0.309 399 G C -1.852 173.052 174.900 0.008 0.000 1.299 399 G CA -0.817 44.293 45.100 0.016 0.000 0.798 399 G HN 0.561 nan 8.290 nan 0.000 0.490 400 K N -0.866 119.508 120.400 -0.045 0.000 2.468 400 K HA 0.764 5.083 4.320 -0.001 0.000 0.252 400 K C -0.700 175.845 176.600 -0.092 0.000 0.932 400 K CA -0.842 55.405 56.287 -0.067 0.000 0.794 400 K CB 2.577 34.986 32.500 -0.152 0.000 1.241 400 K HN 0.866 nan 8.250 nan 0.000 0.428 401 I N -2.149 118.372 120.570 -0.082 0.000 3.002 401 I HA 0.593 4.762 4.170 -0.001 0.000 0.310 401 I C -2.900 173.159 176.117 -0.097 0.000 1.087 401 I CA -3.090 58.158 61.300 -0.086 0.000 1.017 401 I CB 2.327 40.282 38.000 -0.076 0.000 1.226 401 I HN 0.358 nan 8.210 nan 0.000 0.443 402 P HA 0.160 nan 4.420 nan 0.000 0.271 402 P C -0.866 176.364 177.300 -0.118 0.000 1.218 402 P CA -0.234 62.821 63.100 -0.074 0.000 0.780 402 P CB 0.563 32.237 31.700 -0.043 0.000 0.901 403 L N 3.913 125.057 121.223 -0.133 0.000 2.313 403 L HA 0.235 4.574 4.340 -0.001 0.000 0.282 403 L C -0.180 176.595 176.870 -0.158 0.000 1.092 403 L CA 0.503 55.212 54.840 -0.220 0.000 0.831 403 L CB -0.296 41.613 42.059 -0.250 0.000 1.159 403 L HN 0.206 nan 8.230 nan 0.000 0.442 404 K N 6.791 127.081 120.400 -0.182 0.000 2.507 404 K HA 0.404 4.724 4.320 -0.001 0.000 0.253 404 K C -1.191 175.327 176.600 -0.136 0.000 0.969 404 K CA -0.461 55.749 56.287 -0.129 0.000 0.908 404 K CB 1.159 33.594 32.500 -0.109 0.000 1.127 404 K HN 0.572 nan 8.250 nan 0.000 0.437 405 L N 4.965 126.118 121.223 -0.117 0.000 2.325 405 L HA 0.066 4.405 4.340 -0.001 0.000 0.284 405 L C 1.094 177.871 176.870 -0.154 0.000 1.089 405 L CA -0.467 54.315 54.840 -0.096 0.000 0.836 405 L CB -0.005 42.010 42.059 -0.073 0.000 1.184 405 L HN 0.726 nan 8.230 nan 0.000 0.444 406 D N 2.494 122.793 120.400 -0.169 0.000 2.223 406 D HA -0.105 4.534 4.640 -0.001 0.000 0.250 406 D C 0.836 176.930 176.300 -0.343 0.000 1.287 406 D CA 0.055 53.857 54.000 -0.331 0.000 0.977 406 D CB 0.527 41.204 40.800 -0.204 0.000 1.177 406 D HN 0.448 nan 8.370 nan 0.000 0.536 407 H N -0.727 118.324 119.070 -0.031 0.000 2.333 407 H HA 0.011 4.567 4.556 -0.001 0.000 0.302 407 H C 2.243 177.553 175.328 -0.031 0.000 1.075 407 H CA 0.737 56.761 56.048 -0.040 0.000 1.348 407 H CB -0.196 29.541 29.762 -0.041 0.000 1.393 407 H HN 0.302 nan 8.280 nan 0.000 0.509 408 L N 0.455 121.724 121.223 0.076 0.000 1.994 408 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 408 L C 2.859 179.735 176.870 0.010 0.000 1.071 408 L CA 1.200 56.063 54.840 0.039 0.000 0.745 408 L CB -0.432 41.646 42.059 0.032 0.000 0.892 408 L HN 0.118 nan 8.230 nan 0.000 0.431 409 R N 0.827 121.324 120.500 -0.005 0.000 2.119 409 R HA -0.199 4.140 4.340 -0.001 0.000 0.246 409 R C 2.083 178.374 176.300 -0.015 0.000 1.146 409 R CA 1.764 57.858 56.100 -0.009 0.000 0.962 409 R CB -0.633 29.666 30.300 -0.001 0.000 0.863 409 R HN 0.201 nan 8.270 nan 0.000 0.442 410 I N 0.769 121.326 120.570 -0.022 0.000 2.163 410 I HA -0.234 3.935 4.170 -0.001 0.000 0.243 410 I C 2.189 178.300 176.117 -0.011 0.000 1.085 410 I CA 1.641 62.928 61.300 -0.022 0.000 1.347 410 I CB -1.291 36.692 38.000 -0.029 0.000 1.044 410 I HN 0.284 nan 8.210 nan 0.000 0.408 411 E N 1.457 121.656 120.200 -0.002 0.000 2.070 411 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 411 E C 2.051 178.651 176.600 -0.000 0.000 1.004 411 E CA 1.776 58.177 56.400 0.002 0.000 0.805 411 E CB -0.114 29.591 29.700 0.008 0.000 0.744 411 E HN 0.497 nan 8.360 nan 0.000 0.451 412 E N 0.046 120.244 120.200 -0.003 0.000 2.049 412 E HA -0.205 4.145 4.350 -0.001 0.000 0.198 412 E C 2.269 178.864 176.600 -0.009 0.000 1.007 412 E CA 1.465 57.861 56.400 -0.007 0.000 0.809 412 E CB -0.346 29.346 29.700 -0.013 0.000 0.749 412 E HN 0.330 nan 8.360 nan 0.000 0.450 413 L N 0.993 122.208 121.223 -0.013 0.000 2.353 413 L HA -0.150 4.189 4.340 -0.001 0.000 0.220 413 L C 2.563 179.433 176.870 -0.001 0.000 1.133 413 L CA 0.850 55.681 54.840 -0.014 0.000 0.798 413 L CB -0.339 41.703 42.059 -0.028 0.000 0.922 413 L HN 0.088 nan 8.230 nan 0.000 0.445 414 K N 0.231 120.632 120.400 0.002 0.000 2.167 414 K HA -0.165 4.154 4.320 -0.001 0.000 0.203 414 K C 1.906 178.513 176.600 0.013 0.000 1.052 414 K CA 0.935 57.228 56.287 0.010 0.000 0.956 414 K CB 0.296 32.801 32.500 0.010 0.000 0.735 414 K HN 0.072 nan 8.250 nan 0.000 0.451 415 E N 1.136 121.341 120.200 0.008 0.000 2.046 415 E HA -0.086 4.263 4.350 -0.001 0.000 0.190 415 E C 1.137 177.744 176.600 0.011 0.000 0.982 415 E CA 1.290 57.696 56.400 0.009 0.000 0.800 415 E CB -0.064 29.639 29.700 0.006 0.000 0.756 415 E HN 0.321 nan 8.360 nan 0.000 0.449 416 N N -0.181 118.524 118.700 0.008 0.000 2.571 416 N HA 0.061 4.800 4.740 -0.001 0.000 0.189 416 N C 0.510 176.033 175.510 0.022 0.000 1.154 416 N CA 0.849 53.906 53.050 0.011 0.000 0.907 416 N CB 0.185 38.674 38.487 0.004 0.000 0.977 416 N HN 0.231 nan 8.380 nan 0.000 0.449 417 G N 0.545 109.359 108.800 0.023 0.000 2.341 417 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.292 417 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.292 417 G C 0.742 175.668 174.900 0.044 0.000 1.021 417 G CA 0.351 45.470 45.100 0.033 0.000 0.905 417 G HN 0.249 nan 8.290 nan 0.000 0.508 418 I N -0.533 120.058 120.570 0.035 0.000 2.296 418 I HA 0.207 4.376 4.170 -0.001 0.000 0.242 418 I C 1.520 177.661 176.117 0.041 0.000 1.087 418 I CA 1.436 62.762 61.300 0.043 0.000 1.393 418 I CB -0.885 37.122 38.000 0.012 0.000 1.093 418 I HN 0.484 nan 8.210 nan 0.000 0.421 419 I N -1.622 118.958 120.570 0.017 0.000 2.969 419 I HA 0.575 4.744 4.170 -0.001 0.000 0.307 419 I C -1.022 175.117 176.117 0.036 0.000 1.149 419 I CA -0.939 60.373 61.300 0.022 0.000 1.008 419 I CB 2.213 40.191 38.000 -0.035 0.000 1.232 419 I HN -0.162 nan 8.210 nan 0.000 0.435 420 L N 3.047 124.306 121.223 0.060 0.000 2.446 420 L HA 0.505 4.844 4.340 -0.001 0.000 0.268 420 L C -0.264 176.654 176.870 0.080 0.000 0.975 420 L CA -0.637 54.240 54.840 0.062 0.000 0.848 420 L CB 1.739 43.838 42.059 0.067 0.000 1.225 420 L HN 0.726 nan 8.230 nan 0.000 0.410 421 K N 1.709 122.146 120.400 0.061 0.000 2.355 421 K HA 0.563 4.882 4.320 -0.001 0.000 0.270 421 K C 0.320 176.984 176.600 0.108 0.000 1.003 421 K CA 0.674 57.007 56.287 0.076 0.000 0.957 421 K CB 1.090 33.589 32.500 -0.001 0.000 0.939 421 K HN 0.734 nan 8.250 nan 0.000 0.482 422 G N 2.664 111.578 108.800 0.190 0.000 3.331 422 G HA2 0.013 3.972 3.960 -0.001 0.000 0.153 422 G HA3 0.013 3.972 3.960 -0.001 0.000 0.153 422 G C -1.178 173.892 174.900 0.284 0.000 1.216 422 G CA -0.668 44.556 45.100 0.207 0.000 1.426 422 G HN 0.614 nan 8.290 nan 0.000 0.705 423 K N 1.989 122.495 120.400 0.176 0.000 2.477 423 K HA 0.058 4.377 4.320 -0.001 0.000 0.275 423 K C -0.001 176.616 176.600 0.029 0.000 1.054 423 K CA 0.548 56.898 56.287 0.105 0.000 1.135 423 K CB 0.132 32.685 32.500 0.088 0.000 0.854 423 K HN 0.276 nan 8.250 nan 0.000 0.484 424 K N 3.224 123.547 120.400 -0.128 0.000 2.202 424 K HA 0.079 4.398 4.320 -0.001 0.000 0.264 424 K C -0.086 176.406 176.600 -0.180 0.000 1.010 424 K CA -0.142 55.907 56.287 -0.397 0.000 0.940 424 K CB 0.981 33.196 32.500 -0.475 0.000 0.983 424 K HN 0.586 nan 8.250 nan 0.000 0.475 425 E N 1.591 121.689 120.200 -0.169 0.000 2.392 425 E HA 0.494 4.843 4.350 -0.001 0.000 0.269 425 E C -1.389 175.190 176.600 -0.035 0.000 0.924 425 E CA -0.814 55.552 56.400 -0.057 0.000 0.784 425 E CB 1.467 31.149 29.700 -0.030 0.000 1.292 425 E HN 0.426 nan 8.360 nan 0.000 0.447 426 I N 2.062 122.631 120.570 -0.002 0.000 2.563 426 I HA 0.289 4.459 4.170 -0.001 0.000 0.285 426 I C -0.256 175.879 176.117 0.030 0.000 1.123 426 I CA -0.493 60.816 61.300 0.015 0.000 1.059 426 I CB 1.523 39.516 38.000 -0.010 0.000 1.229 426 I HN 0.516 nan 8.210 nan 0.000 0.442 427 D N 3.240 123.672 120.400 0.055 0.000 3.112 427 D HA 0.117 4.756 4.640 -0.001 0.000 0.212 427 D C 0.436 176.764 176.300 0.046 0.000 1.376 427 D CA 0.118 54.140 54.000 0.037 0.000 1.411 427 D CB 0.644 41.442 40.800 -0.004 0.000 0.965 427 D HN 0.448 nan 8.370 nan 0.000 0.192 428 N N 0.182 118.919 118.700 0.061 0.000 2.906 428 N HA 0.282 5.021 4.740 -0.001 0.000 0.282 428 N C 0.408 175.949 175.510 0.052 0.000 1.293 428 N CA 0.826 53.908 53.050 0.055 0.000 1.059 428 N CB -0.120 38.401 38.487 0.058 0.000 1.388 428 N HN 0.496 nan 8.380 nan 0.000 0.533 429 G N -0.212 108.611 108.800 0.039 0.000 2.153 429 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.252 429 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.252 429 G C 0.066 174.967 174.900 0.002 0.000 0.994 429 G CA 0.212 45.322 45.100 0.016 0.000 0.698 429 G HN 0.407 nan 8.290 nan 0.000 0.521 430 K N -0.309 120.108 120.400 0.027 0.000 2.267 430 K HA 0.507 4.826 4.320 -0.001 0.000 0.246 430 K C -0.053 176.460 176.600 -0.146 0.000 0.954 430 K CA -0.906 55.336 56.287 -0.075 0.000 0.824 430 K CB 1.510 33.965 32.500 -0.073 0.000 1.167 430 K HN 0.098 nan 8.250 nan 0.000 0.431 431 K N 2.515 122.728 120.400 -0.312 0.000 2.267 431 K HA 0.252 4.571 4.320 -0.001 0.000 0.282 431 K C -1.124 175.199 176.600 -0.463 0.000 1.078 431 K CA -0.234 55.880 56.287 -0.288 0.000 0.903 431 K CB 0.476 32.860 32.500 -0.194 0.000 1.111 431 K HN 0.383 nan 8.250 nan 0.000 0.475 432 Y N 1.125 121.315 120.300 -0.183 0.000 2.536 432 Y HA 0.336 4.885 4.550 -0.002 0.000 0.347 432 Y C -0.701 175.081 175.900 -0.196 0.000 1.000 432 Y CA -0.992 57.021 58.100 -0.145 0.000 1.051 432 Y CB 1.483 39.792 38.460 -0.252 0.000 1.259 432 Y HN 0.367 nan 8.280 nan 0.000 0.468 433 Y N 2.118 122.476 120.300 0.097 0.000 2.328 433 Y HA 0.429 4.978 4.550 -0.001 0.000 0.333 433 Y C -0.847 175.110 175.900 0.094 0.000 0.958 433 Y CA -0.950 57.194 58.100 0.074 0.000 1.167 433 Y CB 1.069 39.562 38.460 0.055 0.000 1.151 433 Y HN 0.376 nan 8.280 nan 0.000 0.470 434 L N 4.933 126.293 121.223 0.227 0.000 2.477 434 L HA 0.081 4.420 4.340 -0.001 0.000 0.272 434 L C -0.287 176.741 176.870 0.263 0.000 1.157 434 L CA 0.596 55.585 54.840 0.249 0.000 0.889 434 L CB -0.035 42.172 42.059 0.246 0.000 1.158 434 L HN 0.490 nan 8.230 nan 0.000 0.473 435 L N 4.658 126.055 121.223 0.290 0.000 2.278 435 L HA 0.243 4.582 4.340 -0.001 0.000 0.287 435 L C 0.303 177.332 176.870 0.266 0.000 1.072 435 L CA -0.408 54.570 54.840 0.231 0.000 0.819 435 L CB 0.458 42.628 42.059 0.185 0.000 1.176 435 L HN 0.527 nan 8.230 nan 0.000 0.435 436 E N 2.452 122.772 120.200 0.200 0.000 2.313 436 E HA 0.337 4.686 4.350 -0.001 0.000 0.276 436 E C -0.554 176.158 176.600 0.188 0.000 1.031 436 E CA -0.107 56.415 56.400 0.203 0.000 0.857 436 E CB 1.952 31.744 29.700 0.153 0.000 1.040 436 E HN 0.422 nan 8.360 nan 0.000 0.408 437 S N 1.827 117.671 115.700 0.239 0.000 2.536 437 S HA 0.139 4.608 4.470 -0.001 0.000 0.271 437 S C 0.367 175.101 174.600 0.225 0.000 1.134 437 S CA -0.886 57.457 58.200 0.237 0.000 0.897 437 S CB 0.573 63.974 63.200 0.335 0.000 1.094 437 S HN 0.514 nan 8.310 nan 0.000 0.473 438 N N 3.676 122.482 118.700 0.175 0.000 2.617 438 N HA -0.084 4.655 4.740 -0.001 0.000 0.198 438 N C 0.195 175.789 175.510 0.139 0.000 1.317 438 N CA 0.031 53.161 53.050 0.133 0.000 0.892 438 N CB -0.624 37.920 38.487 0.095 0.000 1.041 438 N HN 0.641 nan 8.380 nan 0.000 0.450 439 N N 0.923 119.754 118.700 0.217 0.000 2.483 439 N HA -0.011 4.729 4.740 -0.001 0.000 0.269 439 N C 0.958 176.566 175.510 0.162 0.000 1.209 439 N CA -0.317 52.861 53.050 0.213 0.000 0.969 439 N CB 0.678 39.409 38.487 0.407 0.000 1.173 439 N HN 0.234 nan 8.380 nan 0.000 0.475 440 Q N 1.192 121.056 119.800 0.107 0.000 2.316 440 Q HA 0.066 4.405 4.340 -0.001 0.000 0.235 440 Q C 0.973 176.970 176.000 -0.005 0.000 0.863 440 Q CA 0.390 56.219 55.803 0.043 0.000 0.939 440 Q CB 0.350 29.094 28.738 0.010 0.000 1.108 440 Q HN 0.407 nan 8.270 nan 0.000 0.522 441 V N 0.001 119.930 119.914 0.025 0.000 2.426 441 V HA 0.042 4.161 4.120 -0.001 0.000 0.242 441 V C 0.359 176.236 176.094 -0.362 0.000 1.036 441 V CA 1.036 63.241 62.300 -0.159 0.000 1.044 441 V CB -0.261 31.507 31.823 -0.092 0.000 0.688 441 V HN 0.173 nan 8.190 nan 0.000 0.462 442 Y N -0.260 120.020 120.300 -0.033 0.000 2.409 442 Y HA 0.616 5.165 4.550 -0.001 0.000 0.339 442 Y C 0.073 175.760 175.900 -0.355 0.000 1.033 442 Y CA -0.904 57.042 58.100 -0.258 0.000 1.094 442 Y CB 1.413 39.667 38.460 -0.343 0.000 1.210 442 Y HN 0.046 nan 8.280 nan 0.000 0.456 443 E N 2.650 122.652 120.200 -0.330 0.000 2.165 443 E HA 0.468 4.818 4.350 -0.001 0.000 0.266 443 E C -1.564 174.920 176.600 -0.193 0.000 0.889 443 E CA -0.409 55.882 56.400 -0.183 0.000 0.756 443 E CB 0.799 30.368 29.700 -0.218 0.000 1.131 443 E HN 0.445 nan 8.360 nan 0.000 0.411 444 F N 2.563 122.734 119.950 0.369 0.000 2.525 444 F HA 0.656 5.182 4.527 -0.001 0.000 0.346 444 F C 0.532 176.690 175.800 0.597 0.000 1.072 444 F CA -0.741 57.571 58.000 0.520 0.000 1.033 444 F CB 1.114 40.299 39.000 0.308 0.000 1.324 444 F HN 0.424 nan 8.300 nan 0.000 0.491 445 R N 0.301 121.172 120.500 0.618 0.000 2.765 445 R HA 0.677 5.016 4.340 -0.001 0.000 0.277 445 R C -2.449 173.971 176.300 0.200 0.000 1.028 445 R CA -0.849 55.396 56.100 0.241 0.000 0.860 445 R CB 1.477 31.610 30.300 -0.278 0.000 1.270 445 R HN 0.814 nan 8.270 nan 0.000 0.484 446 I N 1.526 122.220 120.570 0.207 0.000 2.569 446 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 446 I C -0.457 175.809 176.117 0.248 0.000 1.088 446 I CA -0.589 60.833 61.300 0.203 0.000 1.047 446 I CB 2.410 40.483 38.000 0.120 0.000 1.237 446 I HN 0.892 nan 8.210 nan 0.000 0.421 447 S N 3.932 119.758 115.700 0.210 0.000 2.563 447 S HA -0.024 4.445 4.470 -0.001 0.000 0.284 447 S C 0.538 175.108 174.600 -0.050 0.000 1.331 447 S CA 0.593 58.751 58.200 -0.069 0.000 1.047 447 S CB 0.938 64.095 63.200 -0.071 0.000 0.859 447 S HN 0.854 nan 8.310 nan 0.000 0.514 448 D N 1.012 121.340 120.400 -0.120 0.000 2.380 448 D HA 0.090 4.729 4.640 -0.001 0.000 0.212 448 D C 1.590 177.868 176.300 -0.037 0.000 1.021 448 D CA 0.323 54.330 54.000 0.011 0.000 0.884 448 D CB 0.086 40.961 40.800 0.125 0.000 1.001 448 D HN 0.568 nan 8.370 nan 0.000 0.506 449 E N 0.567 120.698 120.200 -0.114 0.000 2.072 449 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 449 E C 1.125 177.695 176.600 -0.050 0.000 0.985 449 E CA 1.190 57.540 56.400 -0.084 0.000 0.801 449 E CB -0.202 29.427 29.700 -0.119 0.000 0.750 449 E HN 0.563 nan 8.360 nan 0.000 0.452 450 N N -1.582 117.085 118.700 -0.055 0.000 2.118 450 N HA 0.059 4.798 4.740 -0.001 0.000 0.226 450 N C -0.295 175.189 175.510 -0.044 0.000 1.305 450 N CA 0.172 53.200 53.050 -0.037 0.000 0.890 450 N CB -0.180 38.288 38.487 -0.032 0.000 1.118 450 N HN 0.020 nan 8.380 nan 0.000 0.511 451 N N -0.129 118.545 118.700 -0.043 0.000 2.829 451 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 451 N C -1.397 174.091 175.510 -0.037 0.000 1.090 451 N CA 0.433 53.448 53.050 -0.058 0.000 0.781 451 N CB -0.694 37.715 38.487 -0.130 0.000 1.124 451 N HN 0.501 nan 8.380 nan 0.000 0.559 452 E N 0.659 120.860 120.200 0.002 0.000 2.343 452 E HA 0.363 4.712 4.350 -0.001 0.000 0.269 452 E C -0.084 176.562 176.600 0.077 0.000 1.047 452 E CA -0.316 56.099 56.400 0.024 0.000 0.874 452 E CB 1.748 31.475 29.700 0.046 0.000 1.033 452 E HN -0.051 nan 8.360 nan 0.000 0.409 453 V N 2.737 122.691 119.914 0.067 0.000 2.483 453 V HA 0.218 4.337 4.120 -0.001 0.000 0.295 453 V C -0.018 176.205 176.094 0.215 0.000 1.035 453 V CA -0.583 61.794 62.300 0.129 0.000 0.896 453 V CB 1.398 33.261 31.823 0.067 0.000 0.986 453 V HN 0.646 nan 8.190 nan 0.000 0.447 454 Q N 2.917 122.910 119.800 0.322 0.000 2.496 454 Q HA 0.767 5.106 4.340 -0.001 0.000 0.286 454 Q C -1.621 174.845 176.000 0.776 0.000 1.103 454 Q CA -0.853 55.228 55.803 0.464 0.000 0.813 454 Q CB 3.179 32.095 28.738 0.296 0.000 1.444 454 Q HN 0.859 nan 8.270 nan 0.000 0.443 455 Y N -1.727 118.858 120.300 0.474 0.000 2.521 455 Y HA 0.531 5.080 4.550 -0.001 0.000 0.328 455 Y C -1.308 174.672 175.900 0.133 0.000 1.151 455 Y CA -1.027 57.214 58.100 0.235 0.000 1.054 455 Y CB 1.159 39.649 38.460 0.051 0.000 1.338 455 Y HN 0.688 nan 8.280 nan 0.000 0.453 456 K N 0.837 121.013 120.400 -0.373 0.000 1.761 456 K HA 0.862 5.181 4.320 -0.001 0.000 0.275 456 K C -1.086 175.163 176.600 -0.584 0.000 0.950 456 K CA -0.456 55.512 56.287 -0.531 0.000 0.951 456 K CB 1.390 33.390 32.500 -0.834 0.000 2.864 456 K HN 0.815 nan 8.250 nan 0.000 1.032 457 T N -0.645 113.504 114.554 -0.674 0.000 2.991 457 T HA 0.402 4.751 4.350 -0.001 0.000 0.303 457 T C -0.872 173.553 174.700 -0.458 0.000 1.015 457 T CA -1.042 60.681 62.100 -0.628 0.000 1.007 457 T CB 1.442 69.866 68.868 -0.740 0.000 1.034 457 T HN 0.458 nan 8.240 nan 0.000 0.446 458 K N 2.122 122.309 120.400 -0.355 0.000 2.455 458 K HA 0.036 4.356 4.320 -0.001 0.000 0.269 458 K C 0.306 176.776 176.600 -0.217 0.000 0.972 458 K CA -0.090 56.051 56.287 -0.244 0.000 0.938 458 K CB 0.267 32.670 32.500 -0.162 0.000 0.931 458 K HN 0.671 nan 8.250 nan 0.000 0.507 459 E N 0.682 120.785 120.200 -0.161 0.000 3.601 459 E HA -0.227 4.122 4.350 -0.001 0.000 0.255 459 E C 0.944 177.464 176.600 -0.133 0.000 0.855 459 E CA 0.681 57.002 56.400 -0.131 0.000 0.956 459 E CB -0.403 29.244 29.700 -0.088 0.000 0.892 459 E HN 0.827 nan 8.360 nan 0.000 0.575 460 G N 3.555 112.272 108.800 -0.138 0.000 2.320 460 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.291 460 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.291 460 G C 0.378 175.193 174.900 -0.143 0.000 0.994 460 G CA 1.082 46.104 45.100 -0.129 0.000 0.760 460 G HN 0.385 nan 8.290 nan 0.000 0.514 461 K N 0.686 120.979 120.400 -0.178 0.000 2.292 461 K HA 0.529 4.848 4.320 -0.001 0.000 0.290 461 K C 0.691 177.147 176.600 -0.240 0.000 1.083 461 K CA -0.526 55.648 56.287 -0.188 0.000 0.918 461 K CB -0.089 32.291 32.500 -0.200 0.000 1.089 461 K HN 0.293 nan 8.250 nan 0.000 0.473 462 I N 3.618 124.076 120.570 -0.188 0.000 2.519 462 I HA 0.112 4.281 4.170 -0.001 0.000 0.287 462 I C 1.117 177.122 176.117 -0.187 0.000 1.047 462 I CA -0.510 60.677 61.300 -0.189 0.000 1.381 462 I CB 1.354 39.282 38.000 -0.119 0.000 1.417 462 I HN 0.704 nan 8.210 nan 0.000 0.540 463 T N 2.134 116.569 114.554 -0.198 0.000 2.810 463 T HA 0.270 4.619 4.350 -0.001 0.000 0.277 463 T C 1.350 176.047 174.700 -0.004 0.000 0.973 463 T CA -0.370 61.656 62.100 -0.123 0.000 0.949 463 T CB 1.227 70.032 68.868 -0.106 0.000 1.075 463 T HN 0.427 nan 8.240 nan 0.000 0.537 464 V N -0.023 119.939 119.914 0.081 0.000 2.231 464 V HA 0.036 4.155 4.120 -0.001 0.000 0.239 464 V C 1.623 177.759 176.094 0.071 0.000 1.035 464 V CA 0.892 63.240 62.300 0.080 0.000 0.989 464 V CB -1.626 30.275 31.823 0.129 0.000 0.636 464 V HN 0.760 nan 8.190 nan 0.000 0.457 465 L N 2.531 123.818 121.223 0.105 0.000 2.562 465 L HA 0.229 4.568 4.340 -0.001 0.000 0.271 465 L C 1.427 178.343 176.870 0.078 0.000 1.167 465 L CA 0.451 55.344 54.840 0.088 0.000 0.917 465 L CB -0.240 41.884 42.059 0.109 0.000 1.187 465 L HN 0.645 nan 8.230 nan 0.000 0.482 466 G N 4.544 113.373 108.800 0.048 0.000 2.332 466 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.292 466 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.292 466 G C 0.223 175.152 174.900 0.048 0.000 0.586 466 G CA 0.308 45.427 45.100 0.031 0.000 2.045 466 G HN 0.791 nan 8.290 nan 0.000 0.505 467 E N -0.163 120.068 120.200 0.050 0.000 2.445 467 E HA 0.759 5.108 4.350 -0.001 0.000 0.273 467 E C -0.443 176.138 176.600 -0.031 0.000 0.961 467 E CA -1.081 55.373 56.400 0.089 0.000 0.807 467 E CB 2.355 32.203 29.700 0.246 0.000 1.362 467 E HN 0.272 nan 8.360 nan 0.000 0.453 468 K N 1.141 121.522 120.400 -0.032 0.000 2.636 468 K HA 0.396 4.715 4.320 -0.001 0.000 0.268 468 K C -2.166 174.349 176.600 -0.142 0.000 0.958 468 K CA -0.563 55.549 56.287 -0.291 0.000 0.875 468 K CB 0.904 33.289 32.500 -0.192 0.000 1.382 468 K HN 0.487 nan 8.250 nan 0.000 0.405 469 F N -0.263 119.588 119.950 -0.166 0.000 2.704 469 F HA 0.383 4.909 4.527 -0.001 0.000 0.312 469 F C -0.798 174.852 175.800 -0.250 0.000 1.108 469 F CA -1.127 56.769 58.000 -0.174 0.000 1.005 469 F CB 0.263 39.170 39.000 -0.155 0.000 1.277 469 F HN 0.528 nan 8.300 nan 0.000 0.445 470 N N 0.871 119.574 118.700 0.004 0.000 2.294 470 N HA 0.210 4.949 4.740 -0.001 0.000 0.248 470 N C -0.957 174.521 175.510 -0.054 0.000 1.300 470 N CA -0.326 52.645 53.050 -0.132 0.000 0.925 470 N CB 0.450 38.903 38.487 -0.057 0.000 1.188 470 N HN 0.678 nan 8.380 nan 0.000 0.512 471 W N 1.450 122.731 121.300 -0.032 0.000 2.589 471 W HA -0.076 4.583 4.660 -0.002 0.000 0.350 471 W C 1.427 177.915 176.519 -0.052 0.000 1.201 471 W CA 0.127 57.439 57.345 -0.055 0.000 1.225 471 W CB 0.049 29.438 29.460 -0.119 0.000 1.226 471 W HN 0.355 nan 8.180 nan 0.000 0.578 472 R N 1.613 122.211 120.500 0.162 0.000 2.702 472 R HA 0.423 4.762 4.340 -0.001 0.000 0.166 472 R C -0.480 175.916 176.300 0.159 0.000 1.402 472 R CA -1.083 55.032 56.100 0.026 0.000 1.077 472 R CB 0.253 30.375 30.300 -0.296 0.000 1.947 472 R HN 0.251 nan 8.270 nan 0.000 0.494 473 N N -0.119 118.700 118.700 0.199 0.000 2.493 473 N HA 0.259 4.998 4.740 -0.001 0.000 0.279 473 N C -1.607 174.086 175.510 0.305 0.000 1.082 473 N CA -0.349 52.843 53.050 0.237 0.000 0.963 473 N CB 1.311 39.861 38.487 0.105 0.000 1.627 473 N HN 0.314 nan 8.380 nan 0.000 0.499 474 I N 2.275 122.994 120.570 0.248 0.000 2.389 474 I HA 0.103 4.272 4.170 -0.001 0.000 0.295 474 I C 0.451 176.558 176.117 -0.016 0.000 1.117 474 I CA 0.050 61.380 61.300 0.048 0.000 1.317 474 I CB 0.149 38.080 38.000 -0.116 0.000 1.431 474 I HN 0.335 nan 8.210 nan 0.000 0.521 475 E N 4.954 125.162 120.200 0.014 0.000 2.313 475 E HA 0.514 4.863 4.350 -0.001 0.000 0.272 475 E C -0.861 175.730 176.600 -0.015 0.000 1.038 475 E CA -0.525 55.861 56.400 -0.024 0.000 0.863 475 E CB 2.091 31.757 29.700 -0.055 0.000 1.060 475 E HN 0.294 nan 8.360 nan 0.000 0.402 476 V N 3.027 122.910 119.914 -0.051 0.000 2.876 476 V HA 0.226 4.345 4.120 -0.001 0.000 0.312 476 V C -0.256 175.847 176.094 0.016 0.000 1.085 476 V CA -1.085 61.191 62.300 -0.041 0.000 0.945 476 V CB 1.951 33.660 31.823 -0.190 0.000 1.017 476 V HN 0.684 nan 8.190 nan 0.000 0.428 477 M N 3.310 122.952 119.600 0.071 0.000 2.252 477 M HA 0.485 4.964 4.480 -0.001 0.000 0.348 477 M C 0.142 176.474 176.300 0.052 0.000 1.334 477 M CA 0.611 55.961 55.300 0.083 0.000 1.071 477 M CB 0.252 32.908 32.600 0.093 0.000 1.763 477 M HN 0.874 nan 8.290 nan 0.000 0.452 478 A N 4.458 127.300 122.820 0.035 0.000 2.498 478 A HA 0.771 5.091 4.320 -0.001 0.000 0.298 478 A C -0.568 177.028 177.584 0.020 0.000 1.075 478 A CA -0.938 51.113 52.037 0.022 0.000 0.714 478 A CB 1.751 20.749 19.000 -0.004 0.000 1.299 478 A HN 0.799 nan 8.150 nan 0.000 0.407 479 K N 0.197 120.606 120.400 0.015 0.000 2.185 479 K HA 0.587 4.906 4.320 -0.001 0.000 0.240 479 K C -0.379 176.222 176.600 0.002 0.000 0.983 479 K CA -0.675 55.617 56.287 0.009 0.000 0.873 479 K CB 1.085 33.589 32.500 0.006 0.000 1.118 479 K HN 0.561 nan 8.250 nan 0.000 0.441 480 N N 0.957 119.658 118.700 0.002 0.000 2.408 480 N HA 0.147 4.886 4.740 -0.001 0.000 0.257 480 N C -1.613 173.894 175.510 -0.005 0.000 1.064 480 N CA -0.562 52.487 53.050 -0.002 0.000 0.952 480 N CB 1.209 39.697 38.487 0.003 0.000 1.093 480 N HN 0.416 nan 8.380 nan 0.000 0.490 481 V N 4.127 124.035 119.914 -0.010 0.000 2.305 481 V HA 0.251 4.370 4.120 -0.001 0.000 0.275 481 V C -0.190 175.895 176.094 -0.015 0.000 1.020 481 V CA -0.629 61.663 62.300 -0.014 0.000 0.811 481 V CB 0.220 32.031 31.823 -0.021 0.000 1.031 481 V HN 0.931 nan 8.190 nan 0.000 0.439 482 E N 3.573 123.766 120.200 -0.012 0.000 2.271 482 E HA -0.276 4.073 4.350 -0.001 0.000 0.223 482 E C 1.320 177.913 176.600 -0.011 0.000 1.223 482 E CA 0.563 56.957 56.400 -0.011 0.000 0.704 482 E CB -1.233 28.458 29.700 -0.015 0.000 1.194 482 E HN 1.375 nan 8.360 nan 0.000 0.375 483 G N -1.787 107.008 108.800 -0.009 0.000 2.396 483 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.242 483 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.242 483 G C 0.501 175.393 174.900 -0.012 0.000 1.069 483 G CA 0.212 45.306 45.100 -0.009 0.000 0.633 483 G HN 0.481 nan 8.290 nan 0.000 0.517 484 V N 1.801 121.706 119.914 -0.015 0.000 2.644 484 V HA 0.682 4.801 4.120 -0.001 0.000 0.295 484 V C 0.506 176.590 176.094 -0.017 0.000 1.053 484 V CA -0.875 61.415 62.300 -0.018 0.000 0.987 484 V CB 1.751 33.562 31.823 -0.020 0.000 1.006 484 V HN 0.266 nan 8.190 nan 0.000 0.472 485 L N 5.210 126.421 121.223 -0.020 0.000 2.260 485 L HA 0.442 4.781 4.340 -0.001 0.000 0.289 485 L C 0.192 177.050 176.870 -0.020 0.000 1.057 485 L CA 0.076 54.904 54.840 -0.019 0.000 0.811 485 L CB 0.687 42.732 42.059 -0.024 0.000 1.184 485 L HN 0.522 nan 8.230 nan 0.000 0.429 486 K N 6.130 126.523 120.400 -0.012 0.000 2.206 486 K HA 0.517 4.837 4.320 -0.001 0.000 0.264 486 K C -2.469 174.138 176.600 0.011 0.000 0.967 486 K CA -2.046 54.237 56.287 -0.006 0.000 0.844 486 K CB 1.653 34.148 32.500 -0.008 0.000 1.099 486 K HN 0.280 nan 8.250 nan 0.000 0.441 487 P HA 0.122 nan 4.420 nan 0.000 0.269 487 P C -0.391 176.988 177.300 0.132 0.000 1.209 487 P CA -0.142 62.993 63.100 0.059 0.000 0.776 487 P CB 0.759 32.464 31.700 0.008 0.000 0.876 488 L N 1.668 122.979 121.223 0.147 0.000 2.358 488 L HA 0.572 4.911 4.340 -0.001 0.000 0.268 488 L C 1.087 178.020 176.870 0.105 0.000 1.032 488 L CA -0.380 54.523 54.840 0.104 0.000 0.805 488 L CB 1.447 43.545 42.059 0.064 0.000 1.253 488 L HN 0.401 nan 8.230 nan 0.000 0.452 489 T N -0.677 113.868 114.554 -0.015 0.000 2.693 489 T HA 0.619 4.968 4.350 -0.001 0.000 0.278 489 T C -0.702 173.936 174.700 -0.103 0.000 0.994 489 T CA -0.595 61.431 62.100 -0.124 0.000 1.033 489 T CB 1.599 70.336 68.868 -0.219 0.000 1.342 489 T HN 0.616 nan 8.240 nan 0.000 0.538 490 A N 1.755 124.491 122.820 -0.139 0.000 2.363 490 A HA 0.569 4.888 4.320 -0.001 0.000 0.270 490 A C 0.175 177.655 177.584 -0.173 0.000 1.121 490 A CA -0.612 51.360 52.037 -0.109 0.000 0.800 490 A CB -0.205 18.742 19.000 -0.088 0.000 1.052 490 A HN 0.809 nan 8.150 nan 0.000 0.493 491 D N 0.290 120.611 120.400 -0.132 0.000 2.478 491 D HA 0.247 4.886 4.640 -0.001 0.000 0.274 491 D C -1.017 175.194 176.300 -0.148 0.000 1.234 491 D CA -0.173 53.697 54.000 -0.216 0.000 1.069 491 D CB 0.052 40.783 40.800 -0.114 0.000 1.113 491 D HN 0.332 nan 8.370 nan 0.000 0.571 492 Y N -0.366 119.814 120.300 -0.199 0.000 2.434 492 Y HA 0.305 4.854 4.550 -0.002 0.000 0.341 492 Y C -0.466 175.365 175.900 -0.114 0.000 0.965 492 Y CA -1.083 56.855 58.100 -0.270 0.000 1.205 492 Y CB 0.498 38.684 38.460 -0.456 0.000 1.121 492 Y HN 0.101 nan 8.280 nan 0.000 0.507 493 D N 3.497 123.996 120.400 0.165 0.000 2.280 493 D HA 0.300 4.939 4.640 -0.001 0.000 0.243 493 D C -0.403 176.133 176.300 0.392 0.000 1.129 493 D CA -0.210 53.914 54.000 0.206 0.000 0.848 493 D CB 1.140 42.099 40.800 0.267 0.000 1.107 493 D HN 0.403 nan 8.370 nan 0.000 0.471 494 L N 3.332 124.723 121.223 0.279 0.000 2.361 494 L HA 0.134 4.473 4.340 -0.001 0.000 0.278 494 L C 1.116 178.054 176.870 0.113 0.000 1.113 494 L CA -0.465 54.450 54.840 0.125 0.000 0.849 494 L CB 0.511 42.529 42.059 -0.068 0.000 1.155 494 L HN 0.459 nan 8.230 nan 0.000 0.452 495 F N 4.096 124.047 119.950 0.003 0.000 2.146 495 F HA 0.159 4.686 4.527 -0.001 0.000 0.298 495 F C 0.948 176.731 175.800 -0.028 0.000 1.096 495 F CA 0.767 58.790 58.000 0.040 0.000 1.275 495 F CB 0.269 39.310 39.000 0.070 0.000 1.008 495 F HN 0.497 nan 8.300 nan 0.000 0.480 496 A N -0.607 122.129 122.820 -0.140 0.000 2.549 496 A HA 0.556 4.875 4.320 -0.001 0.000 0.291 496 A C -1.938 175.613 177.584 -0.055 0.000 1.034 496 A CA -0.741 51.161 52.037 -0.224 0.000 0.655 496 A CB 0.312 19.147 19.000 -0.275 0.000 1.299 496 A HN 0.099 nan 8.150 nan 0.000 0.427 497 L N 0.693 121.924 121.223 0.013 0.000 2.376 497 L HA 0.704 5.043 4.340 -0.001 0.000 0.275 497 L C 0.180 177.266 176.870 0.360 0.000 0.987 497 L CA -0.662 54.276 54.840 0.162 0.000 0.828 497 L CB 2.064 44.221 42.059 0.163 0.000 1.249 497 L HN 0.994 nan 8.230 nan 0.000 0.409 498 A N 5.646 128.681 122.820 0.358 0.000 2.412 498 A HA 0.679 4.998 4.320 -0.001 0.000 0.334 498 A C -2.558 175.252 177.584 0.378 0.000 1.419 498 A CA -1.398 50.872 52.037 0.389 0.000 0.930 498 A CB 0.077 19.232 19.000 0.257 0.000 1.149 498 A HN 0.300 nan 8.150 nan 0.000 0.515 499 P HA 0.225 nan 4.420 nan 0.000 0.294 499 P C 0.068 177.504 177.300 0.227 0.000 1.294 499 P CA -0.141 63.067 63.100 0.180 0.000 0.827 499 P CB 1.574 33.137 31.700 -0.228 0.000 0.992 500 S N 3.312 119.155 115.700 0.239 0.000 2.549 500 S HA 0.079 4.548 4.470 -0.001 0.000 0.286 500 S C 1.639 176.133 174.600 -0.177 0.000 1.314 500 S CA -0.478 57.643 58.200 -0.132 0.000 1.062 500 S CB -0.089 62.968 63.200 -0.239 0.000 0.865 500 S HN 0.367 nan 8.310 nan 0.000 0.498 501 L N 2.440 123.532 121.223 -0.218 0.000 2.129 501 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 501 L C 3.128 179.877 176.870 -0.203 0.000 1.087 501 L CA 1.776 56.496 54.840 -0.200 0.000 0.757 501 L CB -1.414 40.541 42.059 -0.173 0.000 0.896 501 L HN 1.048 nan 8.230 nan 0.000 0.434 502 T N -3.606 110.834 114.554 -0.189 0.000 2.759 502 T HA -0.227 4.122 4.350 -0.001 0.000 0.269 502 T C 1.725 176.333 174.700 -0.154 0.000 1.042 502 T CA 1.279 63.283 62.100 -0.160 0.000 1.140 502 T CB -0.214 68.576 68.868 -0.129 0.000 0.864 502 T HN 0.295 nan 8.240 nan 0.000 0.455 503 E N 0.736 120.848 120.200 -0.146 0.000 2.107 503 E HA 0.013 4.363 4.350 -0.001 0.000 0.191 503 E C 2.280 178.768 176.600 -0.187 0.000 0.982 503 E CA 0.613 56.934 56.400 -0.132 0.000 0.809 503 E CB -0.128 29.515 29.700 -0.095 0.000 0.756 503 E HN 0.497 nan 8.360 nan 0.000 0.459 504 I N 1.395 121.816 120.570 -0.249 0.000 2.567 504 I HA -0.220 3.950 4.170 -0.001 0.000 0.257 504 I C 2.343 178.327 176.117 -0.221 0.000 1.184 504 I CA 1.018 62.150 61.300 -0.280 0.000 1.451 504 I CB -0.872 36.938 38.000 -0.317 0.000 1.089 504 I HN 0.091 nan 8.210 nan 0.000 0.441 505 K N 1.853 122.101 120.400 -0.254 0.000 1.991 505 K HA -0.218 4.102 4.320 -0.001 0.000 0.207 505 K C 2.222 178.668 176.600 -0.258 0.000 1.045 505 K CA 1.401 57.483 56.287 -0.343 0.000 0.937 505 K CB -0.076 32.178 32.500 -0.411 0.000 0.720 505 K HN 0.077 nan 8.250 nan 0.000 0.438 506 K N 0.822 121.111 120.400 -0.185 0.000 2.052 506 K HA -0.344 3.975 4.320 -0.001 0.000 0.215 506 K C 2.295 178.820 176.600 -0.125 0.000 1.053 506 K CA 2.346 58.560 56.287 -0.121 0.000 0.934 506 K CB -0.226 32.224 32.500 -0.084 0.000 0.717 506 K HN 0.173 nan 8.250 nan 0.000 0.450 507 Q N 0.891 120.613 119.800 -0.130 0.000 2.173 507 Q HA -0.104 4.235 4.340 -0.001 0.000 0.208 507 Q C 0.238 176.076 176.000 -0.271 0.000 0.989 507 Q CA 1.533 57.253 55.803 -0.138 0.000 0.872 507 Q CB -0.159 28.532 28.738 -0.080 0.000 0.909 507 Q HN 0.433 nan 8.270 nan 0.000 0.420 508 I N 3.041 123.481 120.570 -0.218 0.000 2.634 508 I HA 0.098 4.267 4.170 -0.001 0.000 0.284 508 I C -1.916 174.102 176.117 -0.166 0.000 1.124 508 I CA -1.881 59.287 61.300 -0.220 0.000 1.417 508 I CB 0.524 38.512 38.000 -0.020 0.000 1.396 508 I HN 0.182 nan 8.210 nan 0.000 0.571 509 P HA 0.015 nan 4.420 nan 0.000 0.276 509 P C 0.048 177.412 177.300 0.107 0.000 1.264 509 P CA -0.273 62.809 63.100 -0.030 0.000 0.769 509 P CB 1.180 32.862 31.700 -0.030 0.000 0.840 510 Q N 3.180 123.050 119.800 0.116 0.000 2.217 510 Q HA -0.204 4.135 4.340 -0.001 0.000 0.209 510 Q C 1.496 177.608 176.000 0.186 0.000 0.988 510 Q CA 1.974 57.904 55.803 0.211 0.000 0.878 510 Q CB -0.021 28.804 28.738 0.145 0.000 0.909 510 Q HN 0.538 nan 8.270 nan 0.000 0.424 511 K N 0.005 120.474 120.400 0.115 0.000 2.031 511 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 511 K C 1.954 178.614 176.600 0.100 0.000 1.049 511 K CA 0.850 57.185 56.287 0.080 0.000 0.939 511 K CB -0.127 32.404 32.500 0.052 0.000 0.717 511 K HN 0.099 nan 8.250 nan 0.000 0.438 512 E N 0.465 120.746 120.200 0.135 0.000 2.268 512 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 512 E C 1.620 178.357 176.600 0.229 0.000 0.995 512 E CA 0.837 57.332 56.400 0.158 0.000 0.836 512 E CB 0.026 29.832 29.700 0.176 0.000 0.763 512 E HN 0.372 nan 8.360 nan 0.000 0.491 513 W N 2.340 123.670 121.300 0.050 0.000 2.409 513 W HA -0.066 4.595 4.660 0.002 0.000 0.299 513 W C 1.484 178.016 176.519 0.022 0.000 1.203 513 W CA 1.429 58.799 57.345 0.042 0.000 1.298 513 W CB -0.440 29.043 29.460 0.039 0.000 1.127 513 W HN -0.011 nan 8.180 nan 0.000 0.528 514 D N 0.398 120.729 120.400 -0.115 0.000 2.182 514 D HA -0.234 4.405 4.640 -0.001 0.000 0.201 514 D C 1.859 178.065 176.300 -0.157 0.000 0.986 514 D CA 1.595 55.418 54.000 -0.295 0.000 0.847 514 D CB -0.430 40.258 40.800 -0.186 0.000 0.942 514 D HN 0.276 nan 8.370 nan 0.000 0.467 515 K N 0.858 121.232 120.400 -0.043 0.000 2.160 515 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 515 K C 1.783 178.369 176.600 -0.024 0.000 1.047 515 K CA 1.454 57.731 56.287 -0.015 0.000 0.930 515 K CB 0.253 32.770 32.500 0.029 0.000 0.720 515 K HN 0.207 nan 8.250 nan 0.000 0.450 516 V N -4.213 115.689 119.914 -0.021 0.000 3.548 516 V HA 0.115 4.235 4.120 -0.001 0.000 0.279 516 V C 1.393 177.456 176.094 -0.052 0.000 1.446 516 V CA 0.170 62.463 62.300 -0.011 0.000 1.023 516 V CB 0.661 32.510 31.823 0.043 0.000 0.820 516 V HN 0.059 nan 8.190 nan 0.000 0.438 517 V N 1.381 121.191 119.914 -0.173 0.000 2.599 517 V HA 0.214 4.334 4.120 -0.001 0.000 0.245 517 V C 1.192 177.124 176.094 -0.270 0.000 1.046 517 V CA 1.254 63.389 62.300 -0.276 0.000 1.065 517 V CB -0.516 30.827 31.823 -0.800 0.000 0.703 517 V HN 0.689 nan 8.190 nan 0.000 0.464 518 N N 1.487 120.016 118.700 -0.285 0.000 2.543 518 N HA 0.009 4.748 4.740 -0.001 0.000 0.289 518 N C 0.441 175.877 175.510 -0.122 0.000 1.223 518 N CA 0.691 53.617 53.050 -0.208 0.000 1.080 518 N CB -0.123 38.249 38.487 -0.191 0.000 1.450 518 N HN 0.403 nan 8.380 nan 0.000 0.501 519 T N 0.847 115.341 114.554 -0.101 0.000 3.799 519 T HA -0.112 4.238 4.350 -0.001 0.000 0.358 519 T C -1.588 173.084 174.700 -0.046 0.000 0.759 519 T CA 0.212 62.275 62.100 -0.061 0.000 1.869 519 T CB -0.519 68.318 68.868 -0.052 0.000 1.837 519 T HN 0.456 nan 8.240 nan 0.000 0.762 520 P HA 0.052 nan 4.420 nan 0.000 0.222 520 P C 0.970 178.259 177.300 -0.018 0.000 1.153 520 P CA 0.303 63.385 63.100 -0.031 0.000 0.798 520 P CB 0.031 31.713 31.700 -0.030 0.000 0.796 525 K N 0.231 120.635 120.400 0.007 0.000 2.166 525 K HA -0.009 4.310 4.320 -0.001 0.000 0.201 525 K C 1.376 177.991 176.600 0.025 0.000 1.052 525 K CA 1.086 57.382 56.287 0.015 0.000 0.969 525 K CB 0.244 32.752 32.500 0.013 0.000 0.761 525 K HN -0.020 nan 8.250 nan 0.000 0.459 526 Q N 1.255 121.065 119.800 0.017 0.000 2.030 526 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 526 Q C 1.859 177.863 176.000 0.007 0.000 0.986 526 Q CA 1.858 57.670 55.803 0.015 0.000 0.843 526 Q CB -0.271 28.470 28.738 0.004 0.000 0.904 526 Q HN 0.209 nan 8.270 nan 0.000 0.420 527 K N 0.256 120.654 120.400 -0.003 0.000 2.286 527 K HA -0.171 4.148 4.320 -0.001 0.000 0.203 527 K C 1.790 178.387 176.600 -0.004 0.000 1.045 527 K CA 1.344 57.623 56.287 -0.012 0.000 0.935 527 K CB -0.440 32.049 32.500 -0.018 0.000 0.737 527 K HN 0.328 nan 8.250 nan 0.000 0.460 528 G N 0.719 109.529 108.800 0.016 0.000 2.496 528 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.214 528 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.214 528 G C 1.429 176.361 174.900 0.052 0.000 1.234 528 G CA 1.168 46.291 45.100 0.039 0.000 0.807 528 G HN 0.236 nan 8.290 nan 0.000 0.543 529 V N 0.783 120.745 119.914 0.080 0.000 2.546 529 V HA -0.182 3.937 4.120 -0.001 0.000 0.254 529 V C 2.835 178.924 176.094 -0.009 0.000 1.076 529 V CA 2.618 64.961 62.300 0.071 0.000 1.087 529 V CB -1.848 30.031 31.823 0.093 0.000 0.674 529 V HN 0.575 nan 8.190 nan 0.000 0.470 530 T N -0.758 113.785 114.554 -0.019 0.000 2.684 530 T HA -0.108 4.241 4.350 -0.001 0.000 0.253 530 T C 1.656 176.310 174.700 -0.077 0.000 1.057 530 T CA 1.471 63.541 62.100 -0.051 0.000 1.162 530 T CB -0.944 67.898 68.868 -0.044 0.000 0.868 530 T HN 0.413 nan 8.240 nan 0.000 0.409 531 N N 0.979 119.638 118.700 -0.068 0.000 2.651 531 N HA 0.116 4.856 4.740 -0.001 0.000 0.193 531 N C 1.476 176.905 175.510 -0.135 0.000 1.149 531 N CA 0.320 53.314 53.050 -0.093 0.000 0.933 531 N CB -0.326 38.121 38.487 -0.068 0.000 0.974 531 N HN 0.409 nan 8.380 nan 0.000 0.448 532 L N -1.056 120.097 121.223 -0.117 0.000 2.286 532 L HA 0.119 4.459 4.340 -0.001 0.000 0.203 532 L C 1.640 178.380 176.870 -0.216 0.000 1.068 532 L CA 0.243 54.989 54.840 -0.158 0.000 0.811 532 L CB -0.005 42.038 42.059 -0.028 0.000 0.989 532 L HN 0.165 nan 8.230 nan 0.000 0.467 533 L N 0.180 121.309 121.223 -0.156 0.000 2.141 533 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 533 L C 2.155 178.918 176.870 -0.179 0.000 1.094 533 L CA 1.630 56.375 54.840 -0.159 0.000 0.763 533 L CB -0.304 41.677 42.059 -0.131 0.000 0.908 533 L HN 0.132 nan 8.230 nan 0.000 0.437 534 I N -0.662 119.800 120.570 -0.180 0.000 2.099 534 I HA -0.311 3.859 4.170 -0.001 0.000 0.239 534 I C 2.417 178.413 176.117 -0.202 0.000 1.066 534 I CA 1.130 62.322 61.300 -0.179 0.000 1.324 534 I CB -0.464 37.444 38.000 -0.155 0.000 1.037 534 I HN 0.222 nan 8.210 nan 0.000 0.401 535 K N 0.915 121.139 120.400 -0.294 0.000 1.965 535 K HA -0.168 4.151 4.320 -0.001 0.000 0.220 535 K C 1.660 178.138 176.600 -0.203 0.000 1.046 535 K CA 1.859 57.937 56.287 -0.348 0.000 0.974 535 K CB -1.151 30.940 32.500 -0.682 0.000 0.738 535 K HN 0.411 nan 8.250 nan 0.000 0.444 536 Y N 0.232 120.510 120.300 -0.036 0.000 2.497 536 Y HA 0.040 4.588 4.550 -0.002 0.000 0.345 536 Y C 1.618 177.478 175.900 -0.066 0.000 1.204 536 Y CA -0.317 57.770 58.100 -0.023 0.000 1.265 536 Y CB -0.242 38.185 38.460 -0.055 0.000 1.121 536 Y HN 0.282 nan 8.280 nan 0.000 0.493 537 G N -1.148 107.653 108.800 0.002 0.000 2.920 537 G HA2 0.039 3.998 3.960 -0.001 0.000 0.215 537 G HA3 0.039 3.998 3.960 -0.001 0.000 0.215 537 G C 0.876 175.720 174.900 -0.093 0.000 1.523 537 G CA 0.062 45.083 45.100 -0.132 0.000 0.667 537 G HN 0.061 nan 8.290 nan 0.000 1.029 538 I N 1.243 121.718 120.570 -0.159 0.000 2.731 538 I HA 0.171 4.340 4.170 -0.001 0.000 0.235 538 I C 1.149 177.124 176.117 -0.237 0.000 1.064 538 I CA 0.130 61.254 61.300 -0.292 0.000 1.439 538 I CB -1.169 36.664 38.000 -0.279 0.000 1.255 538 I HN 0.191 nan 8.210 nan 0.000 0.446 539 E N 3.443 123.549 120.200 -0.156 0.000 3.131 539 E HA -0.195 4.154 4.350 -0.001 0.000 0.258 539 E C -0.497 176.063 176.600 -0.066 0.000 0.901 539 E CA 0.568 56.904 56.400 -0.107 0.000 0.964 539 E CB 0.468 30.119 29.700 -0.082 0.000 0.903 539 E HN 0.175 nan 8.360 nan 0.000 0.537 540 R N 3.173 123.630 120.500 -0.072 0.000 2.856 540 R HA 0.552 4.891 4.340 -0.001 0.000 0.258 540 R C -0.590 175.691 176.300 -0.032 0.000 1.066 540 R CA -0.698 55.374 56.100 -0.047 0.000 1.045 540 R CB 1.508 31.785 30.300 -0.038 0.000 1.178 540 R HN 0.481 nan 8.270 nan 0.000 0.499 541 K N 0.925 121.310 120.400 -0.025 0.000 2.543 541 K HA 0.411 4.730 4.320 -0.001 0.000 0.255 541 K C -2.839 173.755 176.600 -0.011 0.000 0.934 541 K CA -1.914 54.364 56.287 -0.015 0.000 0.810 541 K CB 2.013 34.510 32.500 -0.005 0.000 1.315 541 K HN 0.259 nan 8.250 nan 0.000 0.433 542 P HA -0.041 nan 4.420 nan 0.000 0.262 542 P C -0.960 176.345 177.300 0.008 0.000 1.182 542 P CA 0.200 63.302 63.100 0.003 0.000 0.761 542 P CB 0.593 32.297 31.700 0.007 0.000 0.795 543 D N 0.771 121.178 120.400 0.013 0.000 2.541 543 D HA 0.231 4.870 4.640 -0.001 0.000 0.276 543 D C 0.742 177.058 176.300 0.026 0.000 1.190 543 D CA -0.222 53.789 54.000 0.017 0.000 1.095 543 D CB 1.284 42.093 40.800 0.016 0.000 1.173 543 D HN 0.091 nan 8.370 nan 0.000 0.604 544 S N -2.243 113.474 115.700 0.029 0.000 2.539 544 S HA 0.109 4.578 4.470 -0.001 0.000 0.226 544 S C 1.037 175.659 174.600 0.038 0.000 1.054 544 S CA 0.498 58.718 58.200 0.034 0.000 0.910 544 S CB 0.237 63.455 63.200 0.030 0.000 0.818 544 S HN 0.563 nan 8.310 nan 0.000 0.490 545 T N 0.429 115.006 114.554 0.038 0.000 2.980 545 T HA 0.329 4.679 4.350 -0.001 0.000 0.252 545 T C -0.230 174.510 174.700 0.067 0.000 0.962 545 T CA -0.140 61.985 62.100 0.042 0.000 0.932 545 T CB 0.467 69.354 68.868 0.033 0.000 1.188 545 T HN -0.001 nan 8.240 nan 0.000 0.500 546 K N 2.059 122.497 120.400 0.063 0.000 2.156 546 K HA 0.678 4.997 4.320 -0.001 0.000 0.271 546 K C 1.147 177.788 176.600 0.067 0.000 0.995 546 K CA -0.372 55.969 56.287 0.089 0.000 0.890 546 K CB 0.876 33.406 32.500 0.050 0.000 1.073 546 K HN 0.137 nan 8.250 nan 0.000 0.454 547 G N 1.145 109.990 108.800 0.076 0.000 2.434 547 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.150 547 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.150 547 G C -0.431 174.480 174.900 0.019 0.000 1.744 547 G CA 0.153 45.276 45.100 0.039 0.000 0.973 547 G HN 0.521 nan 8.290 nan 0.000 0.397 548 T N 0.727 115.282 114.554 0.002 0.000 2.771 548 T HA 0.519 4.868 4.350 -0.001 0.000 0.291 548 T C -0.675 174.007 174.700 -0.031 0.000 0.954 548 T CA -0.013 62.079 62.100 -0.013 0.000 1.045 548 T CB 1.229 70.085 68.868 -0.020 0.000 0.917 548 T HN 0.302 nan 8.240 nan 0.000 0.484 549 L N 3.047 124.243 121.223 -0.044 0.000 2.403 549 L HA 0.772 5.111 4.340 -0.001 0.000 0.253 549 L C -0.489 176.319 176.870 -0.104 0.000 1.045 549 L CA -0.550 54.234 54.840 -0.093 0.000 0.845 549 L CB 2.337 44.343 42.059 -0.089 0.000 1.447 549 L HN 0.654 nan 8.230 nan 0.000 0.411 550 S N 0.346 115.930 115.700 -0.193 0.000 2.537 550 S HA 0.483 4.952 4.470 -0.001 0.000 0.301 550 S C 0.528 175.058 174.600 -0.117 0.000 1.092 550 S CA -0.698 57.424 58.200 -0.129 0.000 1.048 550 S CB 1.226 64.349 63.200 -0.128 0.000 1.053 550 S HN 0.665 nan 8.310 nan 0.000 0.501 551 N N 1.087 119.798 118.700 0.018 0.000 2.021 551 N HA -0.210 4.529 4.740 -0.001 0.000 0.198 551 N C 1.551 177.094 175.510 0.056 0.000 1.041 551 N CA 2.198 55.277 53.050 0.048 0.000 0.862 551 N CB -0.670 37.883 38.487 0.110 0.000 1.048 551 N HN 0.949 nan 8.380 nan 0.000 0.427 552 W N 2.390 123.704 121.300 0.024 0.000 2.304 552 W HA -0.219 4.440 4.660 -0.002 0.000 0.315 552 W C 2.079 178.614 176.519 0.027 0.000 1.233 552 W CA 1.457 58.814 57.345 0.021 0.000 1.261 552 W CB -0.849 28.625 29.460 0.022 0.000 1.150 552 W HN 0.140 nan 8.180 nan 0.000 0.494 553 Q N 0.495 119.696 119.800 -0.999 0.000 2.084 553 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 553 Q C 2.300 178.085 176.000 -0.360 0.000 0.978 553 Q CA 2.213 57.437 55.803 -0.965 0.000 0.844 553 Q CB -0.331 27.827 28.738 -0.967 0.000 0.898 553 Q HN 0.406 nan 8.270 nan 0.000 0.426 554 K N 0.523 120.794 120.400 -0.215 0.000 2.044 554 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 554 K C 2.173 178.752 176.600 -0.035 0.000 1.049 554 K CA 1.714 57.947 56.287 -0.089 0.000 0.927 554 K CB -0.107 32.367 32.500 -0.043 0.000 0.713 554 K HN 0.270 nan 8.250 nan 0.000 0.443 555 Q N 0.225 120.021 119.800 -0.006 0.000 2.002 555 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 555 Q C 2.206 178.243 176.000 0.061 0.000 0.988 555 Q CA 1.861 57.693 55.803 0.047 0.000 0.843 555 Q CB -0.293 28.499 28.738 0.089 0.000 0.908 555 Q HN 0.239 nan 8.270 nan 0.000 0.420 556 M N 0.696 120.331 119.600 0.058 0.000 2.144 556 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 556 M C 1.725 178.068 176.300 0.072 0.000 1.067 556 M CA 1.436 56.789 55.300 0.088 0.000 1.095 556 M CB -0.403 32.244 32.600 0.078 0.000 1.365 556 M HN 0.177 nan 8.290 nan 0.000 0.406 557 L N 0.513 121.748 121.223 0.020 0.000 1.955 557 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 557 L C 1.995 178.925 176.870 0.100 0.000 1.072 557 L CA 2.260 57.128 54.840 0.047 0.000 0.755 557 L CB -1.236 40.824 42.059 0.002 0.000 0.888 557 L HN 0.324 nan 8.230 nan 0.000 0.432 558 D N -0.850 119.597 120.400 0.078 0.000 2.149 558 D HA -0.222 4.417 4.640 -0.001 0.000 0.194 558 D C 2.305 178.676 176.300 0.118 0.000 1.001 558 D CA 1.109 55.164 54.000 0.091 0.000 0.849 558 D CB -0.228 40.615 40.800 0.071 0.000 0.939 558 D HN 0.289 nan 8.370 nan 0.000 0.449 559 R N 0.153 120.726 120.500 0.121 0.000 2.083 559 R HA -0.095 4.245 4.340 -0.001 0.000 0.237 559 R C 2.657 179.069 176.300 0.188 0.000 1.137 559 R CA 0.696 56.875 56.100 0.132 0.000 0.951 559 R CB -0.768 29.611 30.300 0.132 0.000 0.851 559 R HN 0.311 nan 8.270 nan 0.000 0.434 560 L N 0.942 122.332 121.223 0.279 0.000 2.042 560 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 560 L C 2.168 179.249 176.870 0.352 0.000 1.076 560 L CA 1.287 56.436 54.840 0.514 0.000 0.749 560 L CB -0.681 41.723 42.059 0.575 0.000 0.893 560 L HN 0.226 nan 8.230 nan 0.000 0.432 561 N N 0.156 119.003 118.700 0.245 0.000 2.080 561 N HA -0.162 4.577 4.740 -0.001 0.000 0.189 561 N C 1.771 177.382 175.510 0.168 0.000 1.036 561 N CA 1.313 54.476 53.050 0.189 0.000 0.846 561 N CB -0.204 38.373 38.487 0.150 0.000 1.015 561 N HN 0.451 nan 8.380 nan 0.000 0.423 562 E N 1.278 121.570 120.200 0.154 0.000 2.070 562 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 562 E C 2.045 178.744 176.600 0.166 0.000 1.004 562 E CA 1.201 57.701 56.400 0.166 0.000 0.805 562 E CB -0.153 29.631 29.700 0.139 0.000 0.744 562 E HN 0.343 nan 8.360 nan 0.000 0.451 563 A N 1.314 124.180 122.820 0.078 0.000 1.917 563 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 563 A C 2.593 180.164 177.584 -0.021 0.000 1.182 563 A CA 2.057 54.079 52.037 -0.026 0.000 0.633 563 A CB -1.099 17.848 19.000 -0.087 0.000 0.819 563 A HN 0.274 nan 8.150 nan 0.000 0.448 564 V N -2.529 117.388 119.914 0.004 0.000 2.515 564 V HA -0.198 3.921 4.120 -0.001 0.000 0.250 564 V C 2.059 178.241 176.094 0.148 0.000 1.058 564 V CA 2.123 64.460 62.300 0.062 0.000 1.064 564 V CB -0.776 31.197 31.823 0.250 0.000 0.675 564 V HN 0.354 nan 8.190 nan 0.000 0.461 565 K N 0.002 120.528 120.400 0.211 0.000 2.001 565 K HA -0.191 4.129 4.320 -0.001 0.000 0.214 565 K C 2.074 178.756 176.600 0.136 0.000 1.050 565 K CA 2.272 58.673 56.287 0.190 0.000 0.934 565 K CB -1.016 31.586 32.500 0.171 0.000 0.718 565 K HN 0.605 nan 8.250 nan 0.000 0.443 566 Y N 1.848 122.151 120.300 0.004 0.000 2.425 566 Y HA -0.218 4.331 4.550 -0.002 0.000 0.285 566 Y C 2.347 178.223 175.900 -0.040 0.000 1.170 566 Y CA 1.522 59.612 58.100 -0.016 0.000 1.304 566 Y CB -0.635 37.813 38.460 -0.021 0.000 0.972 566 Y HN 0.175 nan 8.280 nan 0.000 0.558 567 T N -2.517 112.077 114.554 0.066 0.000 3.014 567 T HA 0.206 4.556 4.350 -0.001 0.000 0.263 567 T C 1.736 176.424 174.700 -0.020 0.000 1.078 567 T CA 1.041 63.115 62.100 -0.044 0.000 1.135 567 T CB -0.156 68.563 68.868 -0.248 0.000 0.895 567 T HN 0.471 nan 8.240 nan 0.000 0.480 568 G N 0.540 109.355 108.800 0.024 0.000 2.183 568 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.168 568 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.168 568 G C -0.140 174.803 174.900 0.072 0.000 1.008 568 G CA -0.535 44.578 45.100 0.022 0.000 0.677 568 G HN 0.505 nan 8.290 nan 0.000 0.498 569 Y N 3.172 123.488 120.300 0.028 0.000 2.587 569 Y HA 0.400 4.949 4.550 -0.002 0.000 0.344 569 Y C 1.882 177.804 175.900 0.037 0.000 1.061 569 Y CA 1.000 59.150 58.100 0.083 0.000 1.370 569 Y CB 0.918 39.513 38.460 0.225 0.000 1.163 569 Y HN 0.275 nan 8.280 nan 0.000 0.527 570 T N 0.635 114.884 114.554 -0.509 0.000 2.894 570 T HA -0.018 4.331 4.350 -0.001 0.000 0.258 570 T C 2.159 176.506 174.700 -0.589 0.000 1.043 570 T CA 0.780 62.633 62.100 -0.412 0.000 1.141 570 T CB -0.829 67.879 68.868 -0.266 0.000 0.873 570 T HN 0.744 nan 8.240 nan 0.000 0.449 571 G N 1.577 109.730 108.800 -1.079 0.000 2.697 571 G HA2 0.186 4.145 3.960 -0.001 0.000 0.223 571 G HA3 0.186 4.145 3.960 -0.001 0.000 0.223 571 G C 1.110 175.860 174.900 -0.250 0.000 1.083 571 G CA 0.677 45.349 45.100 -0.714 0.000 0.722 571 G HN 1.346 nan 8.290 nan 0.000 0.604 572 G N -0.432 108.272 108.800 -0.161 0.000 2.601 572 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.224 572 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.224 572 G C -0.756 174.320 174.900 0.292 0.000 1.171 572 G CA 0.040 45.194 45.100 0.090 0.000 1.009 572 G HN 0.375 nan 8.290 nan 0.000 0.589 573 D N -0.108 120.400 120.400 0.180 0.000 2.339 573 D HA 0.482 5.121 4.640 -0.001 0.000 0.245 573 D C 0.833 177.173 176.300 0.067 0.000 1.115 573 D CA 0.546 54.626 54.000 0.133 0.000 0.917 573 D CB 1.873 42.719 40.800 0.076 0.000 1.192 573 D HN 0.771 nan 8.370 nan 0.000 0.428 574 V N 1.290 121.178 119.914 -0.044 0.000 3.382 574 V HA 0.148 4.267 4.120 -0.001 0.000 0.296 574 V C -0.759 175.249 176.094 -0.144 0.000 1.529 574 V CA 0.162 62.297 62.300 -0.275 0.000 1.048 574 V CB 0.613 32.054 31.823 -0.636 0.000 0.878 574 V HN 0.281 nan 8.190 nan 0.000 0.442 575 V N 2.411 122.321 119.914 -0.007 0.000 2.439 575 V HA 0.466 4.585 4.120 -0.001 0.000 0.277 575 V C 0.224 176.292 176.094 -0.044 0.000 1.008 575 V CA -0.451 61.855 62.300 0.011 0.000 0.846 575 V CB 1.435 33.346 31.823 0.147 0.000 1.031 575 V HN 0.449 nan 8.190 nan 0.000 0.441 576 N N 2.504 121.124 118.700 -0.133 0.000 2.368 576 N HA 0.103 4.842 4.740 -0.001 0.000 0.178 576 N C 0.550 176.061 175.510 0.001 0.000 1.076 576 N CA 0.352 53.373 53.050 -0.047 0.000 0.889 576 N CB 0.601 39.103 38.487 0.025 0.000 1.040 576 N HN 0.856 nan 8.380 nan 0.000 0.463 577 H N -1.570 117.514 119.070 0.023 0.000 2.906 577 H HA 0.596 5.152 4.556 -0.002 0.000 0.337 577 H C 0.291 175.610 175.328 -0.014 0.000 1.257 577 H CA -0.911 55.139 56.048 0.005 0.000 1.192 577 H CB 0.364 30.130 29.762 0.006 0.000 1.912 577 H HN -0.111 nan 8.280 nan 0.000 0.573 578 G N 0.098 108.996 108.800 0.164 0.000 2.712 578 G HA2 0.253 4.212 3.960 -0.001 0.000 0.258 578 G HA3 0.253 4.212 3.960 -0.001 0.000 0.258 578 G C 0.063 174.994 174.900 0.051 0.000 1.241 578 G CA 0.176 45.296 45.100 0.034 0.000 0.923 578 G HN 0.824 nan 8.290 nan 0.000 0.548 579 T N -2.350 112.162 114.554 -0.071 0.000 2.899 579 T HA 0.242 4.591 4.350 -0.001 0.000 0.295 579 T C 1.168 175.789 174.700 -0.132 0.000 1.033 579 T CA 0.159 62.187 62.100 -0.120 0.000 1.084 579 T CB 1.691 70.408 68.868 -0.252 0.000 0.979 579 T HN 0.541 nan 8.240 nan 0.000 0.532 580 E N 0.785 120.907 120.200 -0.130 0.000 2.171 580 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 580 E C 1.919 178.353 176.600 -0.276 0.000 0.997 580 E CA 1.432 57.765 56.400 -0.111 0.000 0.810 580 E CB -0.464 29.236 29.700 -0.000 0.000 0.738 580 E HN 0.622 nan 8.360 nan 0.000 0.467 581 Q N 0.231 119.731 119.800 -0.500 0.000 2.515 581 Q HA -0.112 4.227 4.340 -0.001 0.000 0.215 581 Q C 0.479 176.181 176.000 -0.497 0.000 0.983 581 Q CA 1.141 56.537 55.803 -0.678 0.000 0.905 581 Q CB 0.056 28.176 28.738 -1.030 0.000 0.961 581 Q HN 0.476 nan 8.270 nan 0.000 0.503 582 D N -0.607 119.614 120.400 -0.298 0.000 2.469 582 D HA -0.013 4.626 4.640 -0.001 0.000 0.213 582 D C 0.020 176.247 176.300 -0.123 0.000 1.135 582 D CA -0.057 53.843 54.000 -0.166 0.000 0.834 582 D CB 0.113 40.858 40.800 -0.091 0.000 1.009 582 D HN 0.093 nan 8.370 nan 0.000 0.507 583 N N 1.863 120.487 118.700 -0.128 0.000 3.124 583 N HA -0.003 4.736 4.740 -0.001 0.000 0.284 583 N C 0.685 176.143 175.510 -0.085 0.000 1.209 583 N CA 0.149 53.160 53.050 -0.066 0.000 1.149 583 N CB 0.103 38.578 38.487 -0.018 0.000 1.434 583 N HN 0.040 nan 8.380 nan 0.000 0.529 584 E N 0.162 120.295 120.200 -0.112 0.000 2.371 584 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 584 E C 0.846 177.339 176.600 -0.177 0.000 1.012 584 E CA 0.399 56.722 56.400 -0.129 0.000 0.860 584 E CB 0.385 30.015 29.700 -0.117 0.000 0.811 584 E HN 0.550 nan 8.360 nan 0.000 0.502 585 E N 0.163 120.213 120.200 -0.250 0.000 2.028 585 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 585 E C 0.078 176.114 176.600 -0.941 0.000 0.984 585 E CA 0.897 56.920 56.400 -0.629 0.000 0.800 585 E CB 0.243 29.550 29.700 -0.655 0.000 0.758 585 E HN 0.187 nan 8.360 nan 0.000 0.448 586 F N 0.489 120.442 119.950 0.004 0.000 2.622 586 F HA 0.337 4.863 4.527 -0.002 0.000 0.338 586 F C -2.416 173.390 175.800 0.011 0.000 1.334 586 F CA -2.364 55.642 58.000 0.009 0.000 1.179 586 F CB 1.128 40.130 39.000 0.002 0.000 1.471 586 F HN -0.221 nan 8.300 nan 0.000 0.576 587 P HA -0.022 nan 4.420 nan 0.000 0.265 587 P C -0.333 177.044 177.300 0.128 0.000 1.187 587 P CA 0.442 63.625 63.100 0.137 0.000 0.766 587 P CB 0.703 32.502 31.700 0.165 0.000 0.820 588 E N 2.611 122.899 120.200 0.145 0.000 2.155 588 E HA 0.170 4.519 4.350 -0.001 0.000 0.264 588 E C -0.385 176.251 176.600 0.061 0.000 0.886 588 E CA -0.665 55.794 56.400 0.098 0.000 0.752 588 E CB 1.696 31.474 29.700 0.130 0.000 1.133 588 E HN 0.305 nan 8.360 nan 0.000 0.414 589 K N 3.839 124.145 120.400 -0.157 0.000 2.268 589 K HA 0.142 4.461 4.320 -0.001 0.000 0.276 589 K C -0.884 175.581 176.600 -0.226 0.000 1.080 589 K CA -0.351 55.616 56.287 -0.534 0.000 0.910 589 K CB 0.479 32.466 32.500 -0.854 0.000 1.163 589 K HN 0.309 nan 8.250 nan 0.000 0.465 590 D N 3.016 123.441 120.400 0.041 0.000 2.168 590 D HA 0.105 4.744 4.640 -0.001 0.000 0.246 590 D C 0.594 176.998 176.300 0.173 0.000 1.050 590 D CA -0.450 53.614 54.000 0.106 0.000 0.857 590 D CB 1.574 42.456 40.800 0.136 0.000 1.169 590 D HN 0.531 nan 8.370 nan 0.000 0.453 591 N N 1.150 119.906 118.700 0.093 0.000 2.188 591 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 591 N C -0.047 175.501 175.510 0.063 0.000 1.018 591 N CA 0.956 54.065 53.050 0.097 0.000 0.858 591 N CB 0.480 38.996 38.487 0.048 0.000 0.989 591 N HN 0.565 nan 8.380 nan 0.000 0.426 592 E N 0.529 120.748 120.200 0.032 0.000 2.199 592 E HA 0.449 4.798 4.350 -0.001 0.000 0.269 592 E C -0.551 176.027 176.600 -0.036 0.000 0.899 592 E CA -0.506 55.890 56.400 -0.006 0.000 0.772 592 E CB 2.352 32.060 29.700 0.014 0.000 1.155 592 E HN -0.049 nan 8.360 nan 0.000 0.408 593 I N 3.236 123.742 120.570 -0.106 0.000 2.439 593 I HA 0.197 4.366 4.170 -0.001 0.000 0.283 593 I C -0.680 175.403 176.117 -0.057 0.000 1.023 593 I CA -0.746 60.467 61.300 -0.145 0.000 1.100 593 I CB 0.705 38.441 38.000 -0.440 0.000 1.238 593 I HN 0.556 nan 8.210 nan 0.000 0.445 594 F N 7.906 127.807 119.950 -0.083 0.000 2.506 594 F HA 0.377 4.903 4.527 -0.001 0.000 0.371 594 F C -0.011 175.747 175.800 -0.070 0.000 1.078 594 F CA 0.113 58.071 58.000 -0.070 0.000 1.195 594 F CB 0.372 39.349 39.000 -0.039 0.000 1.099 594 F HN 0.255 nan 8.300 nan 0.000 0.548 595 I N 7.898 128.115 120.570 -0.590 0.000 2.465 595 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 595 I C -0.667 175.187 176.117 -0.439 0.000 1.014 595 I CA -0.740 60.292 61.300 -0.446 0.000 1.093 595 I CB 1.985 39.699 38.000 -0.477 0.000 1.267 595 I HN 0.396 nan 8.210 nan 0.000 0.431 596 I N 5.908 126.355 120.570 -0.207 0.000 2.382 596 I HA 0.186 4.355 4.170 -0.001 0.000 0.285 596 I C -0.357 175.712 176.117 -0.081 0.000 1.007 596 I CA -0.652 60.630 61.300 -0.031 0.000 1.142 596 I CB 1.221 39.297 38.000 0.126 0.000 1.289 596 I HN 0.629 nan 8.210 nan 0.000 0.453 597 N N 8.010 126.626 118.700 -0.139 0.000 2.445 597 N HA 0.280 5.019 4.740 -0.001 0.000 0.264 597 N C -1.930 173.323 175.510 -0.428 0.000 1.227 597 N CA -1.838 50.895 53.050 -0.529 0.000 0.963 597 N CB 0.058 38.351 38.487 -0.324 0.000 1.188 597 N HN 0.260 nan 8.380 nan 0.000 0.491 598 P HA -0.132 nan 4.420 nan 0.000 0.234 598 P C -0.234 176.987 177.300 -0.132 0.000 1.162 598 P CA 1.109 64.062 63.100 -0.244 0.000 0.759 598 P CB 0.213 31.812 31.700 -0.167 0.000 0.813 599 E N -0.678 119.433 120.200 -0.149 0.000 2.444 599 E HA 0.183 4.532 4.350 -0.001 0.000 0.191 599 E C 1.416 177.958 176.600 -0.096 0.000 1.041 599 E CA 0.152 56.497 56.400 -0.091 0.000 0.883 599 E CB -0.519 29.136 29.700 -0.075 0.000 1.024 599 E HN 0.257 nan 8.360 nan 0.000 0.470 600 G N 2.101 110.843 108.800 -0.097 0.000 2.179 600 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 600 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 600 G C -0.039 174.714 174.900 -0.244 0.000 1.010 600 G CA 0.530 45.564 45.100 -0.110 0.000 0.736 600 G HN 0.332 nan 8.290 nan 0.000 0.513 601 E N -1.027 119.063 120.200 -0.184 0.000 2.250 601 E HA 0.663 5.012 4.350 -0.001 0.000 0.269 601 E C -0.327 176.234 176.600 -0.065 0.000 1.018 601 E CA -0.827 55.443 56.400 -0.218 0.000 0.873 601 E CB 1.104 30.751 29.700 -0.088 0.000 1.134 601 E HN 0.249 nan 8.360 nan 0.000 0.403 602 F N 1.826 121.727 119.950 -0.083 0.000 2.426 602 F HA 0.465 4.991 4.527 -0.002 0.000 0.348 602 F C 0.047 175.716 175.800 -0.219 0.000 1.124 602 F CA -0.875 56.986 58.000 -0.233 0.000 1.008 602 F CB 0.927 39.923 39.000 -0.006 0.000 1.139 602 F HN 0.095 nan 8.300 nan 0.000 0.452 603 I N 4.894 125.349 120.570 -0.192 0.000 2.498 603 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 603 I C -1.308 174.653 176.117 -0.261 0.000 1.032 603 I CA -0.949 60.264 61.300 -0.145 0.000 1.073 603 I CB 2.430 40.377 38.000 -0.087 0.000 1.251 603 I HN 0.371 nan 8.210 nan 0.000 0.426 604 L N 5.639 126.803 121.223 -0.099 0.000 2.333 604 L HA 0.547 4.886 4.340 -0.001 0.000 0.280 604 L C -0.049 176.772 176.870 -0.083 0.000 1.004 604 L CA 0.182 54.989 54.840 -0.054 0.000 0.820 604 L CB 1.894 44.005 42.059 0.088 0.000 1.247 604 L HN 0.533 nan 8.230 nan 0.000 0.416 605 T N 3.925 118.398 114.554 -0.136 0.000 2.910 605 T HA 0.254 4.603 4.350 -0.001 0.000 0.293 605 T C 0.982 175.649 174.700 -0.055 0.000 1.015 605 T CA -0.333 61.692 62.100 -0.124 0.000 1.094 605 T CB 1.006 69.757 68.868 -0.195 0.000 0.968 605 T HN 0.605 nan 8.240 nan 0.000 0.521 606 K N 1.433 121.813 120.400 -0.033 0.000 2.354 606 K HA 0.141 4.460 4.320 -0.001 0.000 0.194 606 K C 0.566 177.169 176.600 0.006 0.000 1.045 606 K CA 0.071 56.354 56.287 -0.007 0.000 1.026 606 K CB 0.283 32.782 32.500 -0.000 0.000 0.866 606 K HN 0.663 nan 8.250 nan 0.000 0.530 607 N N -1.447 117.256 118.700 0.004 0.000 2.636 607 N HA -0.067 4.672 4.740 -0.001 0.000 0.261 607 N C -0.223 175.334 175.510 0.077 0.000 1.195 607 N CA -0.713 52.368 53.050 0.051 0.000 0.902 607 N CB 0.201 38.712 38.487 0.039 0.000 1.627 607 N HN -0.003 nan 8.380 nan 0.000 0.491 608 W N 1.729 122.976 121.300 -0.088 0.000 2.290 608 W HA -0.305 4.355 4.660 -0.001 0.000 0.323 608 W C 0.882 177.315 176.519 -0.144 0.000 1.260 608 W CA 2.613 59.900 57.345 -0.098 0.000 1.266 608 W CB 0.168 29.582 29.460 -0.076 0.000 1.149 608 W HN 0.724 nan 8.180 nan 0.000 0.482 609 E N -0.225 119.991 120.200 0.026 0.000 2.085 609 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 609 E C 2.066 178.544 176.600 -0.203 0.000 0.994 609 E CA 2.133 58.458 56.400 -0.126 0.000 0.801 609 E CB -1.001 28.670 29.700 -0.049 0.000 0.743 609 E HN 0.382 nan 8.360 nan 0.000 0.453 610 M N -0.090 119.431 119.600 -0.132 0.000 2.132 610 M HA -0.166 4.313 4.480 -0.001 0.000 0.263 610 M C 1.961 178.162 176.300 -0.166 0.000 1.065 610 M CA 1.539 56.767 55.300 -0.120 0.000 1.122 610 M CB -0.111 32.450 32.600 -0.064 0.000 1.365 610 M HN 0.036 nan 8.290 nan 0.000 0.411 611 T N 0.313 114.718 114.554 -0.250 0.000 2.720 611 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 611 T C 1.562 176.067 174.700 -0.325 0.000 1.037 611 T CA 1.606 63.524 62.100 -0.303 0.000 1.144 611 T CB -0.774 67.826 68.868 -0.446 0.000 0.864 611 T HN 0.724 nan 8.240 nan 0.000 0.444 612 G N 1.040 109.484 108.800 -0.594 0.000 2.440 612 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.218 612 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.218 612 G C 1.568 176.208 174.900 -0.432 0.000 1.154 612 G CA 0.976 45.584 45.100 -0.819 0.000 0.767 612 G HN 0.438 nan 8.290 nan 0.000 0.552 613 R N -0.540 119.787 120.500 -0.288 0.000 2.070 613 R HA -0.070 4.269 4.340 -0.001 0.000 0.233 613 R C 2.315 178.549 176.300 -0.109 0.000 1.137 613 R CA 1.576 57.569 56.100 -0.179 0.000 0.945 613 R CB -0.565 29.658 30.300 -0.129 0.000 0.845 613 R HN 0.362 nan 8.270 nan 0.000 0.430 614 F N 1.190 121.014 119.950 -0.210 0.000 2.120 614 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 614 F C 1.977 177.632 175.800 -0.242 0.000 1.095 614 F CA 1.652 59.539 58.000 -0.189 0.000 1.249 614 F CB -0.069 38.831 39.000 -0.166 0.000 0.995 614 F HN 0.034 nan 8.300 nan 0.000 0.480 615 I N 0.611 121.244 120.570 0.106 0.000 2.394 615 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 615 I C 2.342 178.338 176.117 -0.202 0.000 1.136 615 I CA 1.791 63.038 61.300 -0.088 0.000 1.425 615 I CB -0.600 37.357 38.000 -0.071 0.000 1.079 615 I HN 0.400 nan 8.210 nan 0.000 0.425 616 E N 1.372 121.478 120.200 -0.156 0.000 2.140 616 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 616 E C 2.168 178.680 176.600 -0.147 0.000 0.973 616 E CA 0.469 56.796 56.400 -0.123 0.000 0.829 616 E CB -0.242 29.393 29.700 -0.108 0.000 0.781 616 E HN 0.326 nan 8.360 nan 0.000 0.466 617 K N 0.312 120.592 120.400 -0.199 0.000 2.217 617 K HA -0.031 4.288 4.320 -0.001 0.000 0.202 617 K C 1.173 177.609 176.600 -0.274 0.000 1.051 617 K CA 1.293 57.449 56.287 -0.218 0.000 0.952 617 K CB 0.180 32.537 32.500 -0.239 0.000 0.736 617 K HN 0.126 nan 8.250 nan 0.000 0.453 618 N N -0.732 117.722 118.700 -0.411 0.000 2.297 618 N HA 0.128 4.867 4.740 -0.001 0.000 0.208 618 N C 1.351 176.630 175.510 -0.385 0.000 1.176 618 N CA 0.244 53.039 53.050 -0.424 0.000 0.882 618 N CB 0.705 38.743 38.487 -0.748 0.000 1.134 618 N HN 0.139 nan 8.380 nan 0.000 0.489 619 I N 0.028 120.349 120.570 -0.416 0.000 4.412 619 I HA -0.015 4.154 4.170 -0.001 0.000 0.236 619 I C 2.068 178.143 176.117 -0.070 0.000 1.046 619 I CA 0.371 61.465 61.300 -0.343 0.000 1.677 619 I CB -0.608 37.059 38.000 -0.556 0.000 1.542 619 I HN -0.149 nan 8.210 nan 0.000 0.459 620 T N 0.464 114.946 114.554 -0.120 0.000 2.896 620 T HA -0.113 4.236 4.350 -0.001 0.000 0.270 620 T C 1.008 175.737 174.700 0.048 0.000 1.104 620 T CA 1.517 63.638 62.100 0.035 0.000 1.115 620 T CB -0.435 68.480 68.868 0.078 0.000 0.843 620 T HN 0.554 nan 8.240 nan 0.000 0.523 621 G N 0.055 108.858 108.800 0.004 0.000 4.828 621 G HA2 0.473 4.432 3.960 -0.001 0.000 0.294 621 G HA3 0.473 4.432 3.960 -0.001 0.000 0.294 621 G C 0.062 174.974 174.900 0.019 0.000 1.288 621 G CA -0.391 44.715 45.100 0.009 0.000 0.987 621 G HN 0.164 nan 8.290 nan 0.000 0.587 622 K N 0.845 121.290 120.400 0.074 0.000 3.199 622 K HA 0.213 4.532 4.320 -0.001 0.000 0.181 622 K C 0.481 177.131 176.600 0.082 0.000 1.067 622 K CA -0.292 56.064 56.287 0.115 0.000 1.021 622 K CB 0.056 32.680 32.500 0.206 0.000 0.688 622 K HN 0.120 nan 8.250 nan 0.000 0.415 623 D N -1.102 119.305 120.400 0.012 0.000 2.946 623 D HA -0.255 4.384 4.640 -0.001 0.000 0.202 623 D C -0.336 175.878 176.300 -0.142 0.000 1.068 623 D CA 1.221 55.164 54.000 -0.095 0.000 1.011 623 D CB -1.041 39.649 40.800 -0.184 0.000 1.105 623 D HN 0.306 nan 8.370 nan 0.000 0.425 624 Y N 0.188 120.503 120.300 0.024 0.000 2.301 624 Y HA 0.387 4.936 4.550 -0.001 0.000 0.325 624 Y C 0.820 176.751 175.900 0.052 0.000 1.203 624 Y CA -0.963 57.165 58.100 0.047 0.000 1.255 624 Y CB 0.752 39.274 38.460 0.103 0.000 1.232 624 Y HN -0.066 nan 8.280 nan 0.000 0.501 625 L N 4.712 126.044 121.223 0.181 0.000 2.361 625 L HA 0.281 4.620 4.340 -0.001 0.000 0.278 625 L C -1.447 175.588 176.870 0.275 0.000 1.113 625 L CA -0.170 54.729 54.840 0.098 0.000 0.849 625 L CB -0.614 41.367 42.059 -0.130 0.000 1.155 625 L HN 0.613 nan 8.230 nan 0.000 0.452 626 Y N 5.210 125.604 120.300 0.158 0.000 2.625 626 Y HA 0.678 5.227 4.550 -0.002 0.000 0.338 626 Y C -1.512 174.569 175.900 0.302 0.000 1.123 626 Y CA -0.854 57.393 58.100 0.245 0.000 1.046 626 Y CB 1.714 40.264 38.460 0.149 0.000 1.299 626 Y HN 0.627 nan 8.280 nan 0.000 0.464 627 Y N 1.756 121.715 120.300 -0.568 0.000 2.620 627 Y HA 0.630 5.180 4.550 -0.001 0.000 0.331 627 Y C -2.065 173.430 175.900 -0.676 0.000 1.173 627 Y CA -1.947 55.877 58.100 -0.460 0.000 1.076 627 Y CB 0.742 38.969 38.460 -0.389 0.000 1.336 627 Y HN 0.541 nan 8.280 nan 0.000 0.459 628 F N 0.110 119.782 119.950 -0.462 0.000 2.507 628 F HA 0.561 5.088 4.527 -0.001 0.000 0.327 628 F C -0.089 175.221 175.800 -0.816 0.000 1.068 628 F CA -2.026 55.501 58.000 -0.789 0.000 0.965 628 F CB 1.034 39.504 39.000 -0.882 0.000 1.192 628 F HN 0.722 nan 8.300 nan 0.000 0.476 629 N N 1.967 120.138 118.700 -0.882 0.000 2.256 629 N HA -0.080 4.659 4.740 -0.001 0.000 0.277 629 N C 0.976 176.193 175.510 -0.489 0.000 1.362 629 N CA 0.101 52.622 53.050 -0.881 0.000 0.861 629 N CB 0.456 38.121 38.487 -1.369 0.000 1.136 629 N HN 0.612 nan 8.380 nan 0.000 0.492 630 R N 1.536 121.901 120.500 -0.225 0.000 2.261 630 R HA -0.133 4.206 4.340 -0.001 0.000 0.236 630 R C 1.252 177.552 176.300 -0.000 0.000 1.141 630 R CA 0.894 56.964 56.100 -0.050 0.000 1.001 630 R CB -0.101 30.164 30.300 -0.058 0.000 0.866 630 R HN 0.496 nan 8.270 nan 0.000 0.468 631 S N -0.340 115.316 115.700 -0.073 0.000 2.461 631 S HA 0.032 4.502 4.470 -0.001 0.000 0.228 631 S C 0.390 175.078 174.600 0.147 0.000 1.005 631 S CA 0.010 58.223 58.200 0.021 0.000 0.942 631 S CB 0.006 63.202 63.200 -0.007 0.000 0.776 631 S HN 0.271 nan 8.310 nan 0.000 0.514 632 Y N 2.397 122.704 120.300 0.012 0.000 2.812 632 Y HA -0.136 4.413 4.550 -0.001 0.000 0.348 632 Y C 1.084 176.931 175.900 -0.088 0.000 1.274 632 Y CA -0.240 57.828 58.100 -0.053 0.000 1.489 632 Y CB 0.135 38.526 38.460 -0.115 0.000 1.348 632 Y HN 0.240 nan 8.280 nan 0.000 0.646 633 N N 0.826 119.464 118.700 -0.103 0.000 2.678 633 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 633 N C -1.087 174.418 175.510 -0.008 0.000 1.119 633 N CA 1.422 54.352 53.050 -0.200 0.000 0.718 633 N CB -0.972 37.520 38.487 0.009 0.000 1.060 633 N HN 0.562 nan 8.380 nan 0.000 0.552 634 K N -0.505 119.904 120.400 0.016 0.000 2.548 634 K HA 0.510 4.829 4.320 -0.001 0.000 0.282 634 K C -0.349 176.416 176.600 0.276 0.000 1.006 634 K CA -0.768 55.646 56.287 0.212 0.000 0.892 634 K CB 1.450 34.030 32.500 0.133 0.000 1.499 634 K HN -0.096 nan 8.250 nan 0.000 0.433 635 I N 2.421 123.139 120.570 0.247 0.000 2.308 635 I HA 0.149 4.319 4.170 -0.001 0.000 0.293 635 I C 0.293 176.465 176.117 0.093 0.000 1.078 635 I CA -0.437 60.978 61.300 0.192 0.000 1.292 635 I CB 0.915 38.983 38.000 0.114 0.000 1.423 635 I HN 0.637 nan 8.210 nan 0.000 0.493 636 A N 8.823 131.688 122.820 0.076 0.000 2.561 636 A HA 0.111 4.430 4.320 -0.001 0.000 0.251 636 A C -1.439 176.121 177.584 -0.040 0.000 1.062 636 A CA -0.714 51.325 52.037 0.003 0.000 0.761 636 A CB -0.284 18.717 19.000 0.002 0.000 0.986 636 A HN 0.551 nan 8.150 nan 0.000 0.510 637 P HA -0.159 nan 4.420 nan 0.000 0.217 637 P C 1.590 178.803 177.300 -0.144 0.000 1.148 637 P CA 1.927 64.966 63.100 -0.101 0.000 0.828 637 P CB 0.228 31.858 31.700 -0.118 0.000 0.783 638 G N 0.367 108.977 108.800 -0.317 0.000 2.624 638 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 638 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 638 G C 1.068 176.021 174.900 0.088 0.000 1.274 638 G CA 0.499 45.377 45.100 -0.370 0.000 0.856 638 G HN 0.405 nan 8.290 nan 0.000 0.555 639 N N -0.220 118.590 118.700 0.184 0.000 2.461 639 N HA 0.019 4.758 4.740 -0.001 0.000 0.188 639 N C -0.031 175.546 175.510 0.112 0.000 1.134 639 N CA 0.241 53.431 53.050 0.233 0.000 0.878 639 N CB 0.120 38.776 38.487 0.283 0.000 0.972 639 N HN -0.032 nan 8.380 nan 0.000 0.456 640 K N -0.459 119.980 120.400 0.066 0.000 3.096 640 K HA -0.166 4.153 4.320 -0.001 0.000 0.266 640 K C -0.596 176.049 176.600 0.076 0.000 1.043 640 K CA 0.704 57.026 56.287 0.058 0.000 0.758 640 K CB -2.120 30.410 32.500 0.050 0.000 1.260 640 K HN 0.562 nan 8.250 nan 0.000 0.481 641 A N 0.736 123.604 122.820 0.081 0.000 2.309 641 A HA 0.489 4.808 4.320 -0.001 0.000 0.298 641 A C -0.633 177.031 177.584 0.134 0.000 1.165 641 A CA -0.443 51.645 52.037 0.085 0.000 0.821 641 A CB 0.408 19.441 19.000 0.055 0.000 1.102 641 A HN 0.308 nan 8.150 nan 0.000 0.500 642 Y N 3.731 124.024 120.300 -0.011 0.000 2.854 642 Y HA 0.521 5.071 4.550 -0.001 0.000 0.330 642 Y C -0.642 175.236 175.900 -0.037 0.000 1.037 642 Y CA -0.861 57.237 58.100 -0.003 0.000 1.263 642 Y CB 0.246 38.701 38.460 -0.008 0.000 1.120 642 Y HN 0.516 nan 8.280 nan 0.000 0.532 643 I N 5.133 125.550 120.570 -0.256 0.000 2.304 643 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 643 I C -0.124 175.760 176.117 -0.389 0.000 1.018 643 I CA -0.440 60.655 61.300 -0.342 0.000 1.260 643 I CB 1.059 38.854 38.000 -0.343 0.000 1.390 643 I HN 0.477 nan 8.210 nan 0.000 0.475 644 E N 6.001 126.028 120.200 -0.288 0.000 2.301 644 E HA 0.269 4.618 4.350 -0.001 0.000 0.275 644 E C -1.225 175.414 176.600 0.064 0.000 1.030 644 E CA -0.335 55.965 56.400 -0.168 0.000 0.852 644 E CB 1.861 31.498 29.700 -0.105 0.000 1.060 644 E HN 0.464 nan 8.360 nan 0.000 0.401 645 W N 2.472 123.623 121.300 -0.249 0.000 3.259 645 W HA 0.140 4.799 4.660 -0.001 0.000 0.331 645 W C -1.076 175.282 176.519 -0.267 0.000 1.144 645 W CA -0.599 56.564 57.345 -0.302 0.000 1.227 645 W CB 1.907 31.070 29.460 -0.495 0.000 1.371 645 W HN 0.342 nan 8.180 nan 0.000 0.491 646 T N 3.866 118.188 114.554 -0.387 0.000 2.778 646 T HA -0.088 4.261 4.350 -0.001 0.000 0.282 646 T C -0.416 174.339 174.700 0.092 0.000 0.983 646 T CA 1.044 63.048 62.100 -0.160 0.000 1.193 646 T CB 0.095 68.820 68.868 -0.238 0.000 0.938 646 T HN 0.268 nan 8.240 nan 0.000 0.523 647 D N 4.110 124.603 120.400 0.155 0.000 2.440 647 D HA 0.369 5.008 4.640 -0.001 0.000 0.252 647 D C -1.728 174.706 176.300 0.222 0.000 1.180 647 D CA -2.495 51.693 54.000 0.314 0.000 0.894 647 D CB 1.561 42.589 40.800 0.378 0.000 1.111 647 D HN 0.061 nan 8.370 nan 0.000 0.544 648 P HA -0.207 nan 4.420 nan 0.000 0.219 648 P C 1.523 178.897 177.300 0.124 0.000 1.161 648 P CA 1.203 64.387 63.100 0.139 0.000 0.909 648 P CB 0.131 31.912 31.700 0.135 0.000 0.793 649 I N -1.782 118.872 120.570 0.139 0.000 2.761 649 I HA -0.240 3.929 4.170 -0.001 0.000 0.266 649 I C 1.449 177.636 176.117 0.117 0.000 1.239 649 I CA 1.479 62.849 61.300 0.117 0.000 1.451 649 I CB -0.660 37.410 38.000 0.117 0.000 1.096 649 I HN 0.122 nan 8.210 nan 0.000 0.465 650 T N -1.078 113.550 114.554 0.125 0.000 3.071 650 T HA -0.001 4.348 4.350 -0.001 0.000 0.239 650 T C 1.724 176.484 174.700 0.100 0.000 0.997 650 T CA 0.079 62.249 62.100 0.116 0.000 1.134 650 T CB 0.130 69.070 68.868 0.120 0.000 0.928 650 T HN 0.007 nan 8.240 nan 0.000 0.453 651 K N 2.817 123.271 120.400 0.090 0.000 2.071 651 K HA -0.098 4.221 4.320 -0.001 0.000 0.217 651 K C 0.951 177.589 176.600 0.063 0.000 1.054 651 K CA 1.822 58.150 56.287 0.068 0.000 0.937 651 K CB -0.491 32.044 32.500 0.059 0.000 0.719 651 K HN 0.330 nan 8.250 nan 0.000 0.454 652 A N 0.400 123.259 122.820 0.065 0.000 3.173 652 A HA 0.298 4.617 4.320 -0.001 0.000 0.304 652 A C -0.502 177.121 177.584 0.065 0.000 1.318 652 A CA -0.485 51.584 52.037 0.054 0.000 1.069 652 A CB 0.093 19.119 19.000 0.044 0.000 1.147 652 A HN 0.149 nan 8.150 nan 0.000 0.547 653 K N 2.167 122.615 120.400 0.079 0.000 2.805 653 K HA 0.372 4.691 4.320 -0.001 0.000 0.227 653 K C -0.288 176.348 176.600 0.061 0.000 1.207 653 K CA -0.244 56.099 56.287 0.093 0.000 1.153 653 K CB -0.666 31.913 32.500 0.131 0.000 1.688 653 K HN 0.628 nan 8.250 nan 0.000 0.467 654 I N -0.424 120.154 120.570 0.013 0.000 2.859 654 I HA 0.473 4.642 4.170 -0.001 0.000 0.296 654 I C -1.095 174.981 176.117 -0.068 0.000 1.300 654 I CA -0.800 60.459 61.300 -0.067 0.000 1.020 654 I CB 0.024 37.977 38.000 -0.078 0.000 1.823 654 I HN 0.089 nan 8.210 nan 0.000 0.599 655 N N 1.484 120.157 118.700 -0.045 0.000 3.418 655 N HA 0.726 5.466 4.740 -0.001 0.000 0.316 655 N C -0.680 174.794 175.510 -0.060 0.000 1.601 655 N CA -0.655 52.382 53.050 -0.022 0.000 0.805 655 N CB 1.263 39.827 38.487 0.128 0.000 1.873 655 N HN 0.362 nan 8.380 nan 0.000 0.615 656 T N -2.053 112.469 114.554 -0.053 0.000 2.841 656 T HA 0.828 5.177 4.350 -0.001 0.000 0.296 656 T C -0.811 173.910 174.700 0.034 0.000 1.166 656 T CA -0.738 61.313 62.100 -0.081 0.000 1.007 656 T CB 1.455 70.163 68.868 -0.266 0.000 1.253 656 T HN 0.704 nan 8.240 nan 0.000 0.511 657 I N 0.339 120.945 120.570 0.059 0.000 2.397 657 I HA 0.333 4.502 4.170 -0.001 0.000 0.311 657 I C -2.367 173.818 176.117 0.113 0.000 2.151 657 I CA -1.391 60.000 61.300 0.152 0.000 0.931 657 I CB 0.921 39.122 38.000 0.336 0.000 1.653 657 I HN 0.850 nan 8.210 nan 0.000 0.634 694 V N -0.136 119.787 119.914 0.016 0.000 4.056 694 V HA -0.115 4.004 4.120 -0.001 0.000 0.459 694 V C 0.013 176.118 176.094 0.018 0.000 0.682 694 V CA 1.480 63.790 62.300 0.017 0.000 1.872 694 V CB -1.290 30.541 31.823 0.014 0.000 2.268 694 V HN 1.089 nan 8.190 nan 0.000 0.494 695 K N 5.053 125.466 120.400 0.022 0.000 2.367 695 K HA 0.621 4.940 4.320 -0.001 0.000 0.263 695 K C 0.390 177.007 176.600 0.028 0.000 1.000 695 K CA -0.457 55.845 56.287 0.026 0.000 0.891 695 K CB 1.072 33.591 32.500 0.032 0.000 1.117 695 K HN 0.663 nan 8.250 nan 0.000 0.443 696 K N 4.109 124.522 120.400 0.021 0.000 2.726 696 K HA 0.124 4.443 4.320 -0.001 0.000 0.189 696 K C 0.964 177.567 176.600 0.006 0.000 1.691 696 K CA -0.163 56.134 56.287 0.018 0.000 1.250 696 K CB 0.330 32.837 32.500 0.013 0.000 1.705 696 K HN 0.449 nan 8.250 nan 0.000 0.606 697 I N 2.230 122.802 120.570 0.002 0.000 2.500 697 I HA 0.061 4.230 4.170 -0.001 0.000 0.252 697 I C 1.195 177.307 176.117 -0.008 0.000 1.142 697 I CA 0.667 61.962 61.300 -0.007 0.000 1.451 697 I CB -0.688 37.309 38.000 -0.004 0.000 1.093 697 I HN 0.128 nan 8.210 nan 0.000 0.430 698 A N 0.235 123.056 122.820 0.001 0.000 2.303 698 A HA 0.660 4.979 4.320 -0.001 0.000 0.317 698 A C 0.524 178.119 177.584 0.019 0.000 1.149 698 A CA 0.404 52.441 52.037 -0.001 0.000 0.822 698 A CB 0.950 19.954 19.000 0.006 0.000 1.131 698 A HN 0.528 nan 8.150 nan 0.000 0.493 699 G N -0.599 108.204 108.800 0.006 0.000 2.384 699 G HA2 0.128 4.087 3.960 -0.001 0.000 0.668 699 G HA3 0.128 4.087 3.960 -0.001 0.000 0.668 699 G C -1.098 173.823 174.900 0.035 0.000 1.280 699 G CA -0.790 44.360 45.100 0.083 0.000 0.992 699 G HN 0.873 nan 8.290 nan 0.000 0.512 700 Y N 0.518 120.825 120.300 0.011 0.000 2.568 700 Y HA 0.511 5.060 4.550 -0.002 0.000 0.338 700 Y C 1.167 177.071 175.900 0.006 0.000 1.245 700 Y CA -0.279 57.828 58.100 0.011 0.000 1.667 700 Y CB 0.267 38.736 38.460 0.017 0.000 1.568 700 Y HN 0.364 nan 8.280 nan 0.000 0.471 701 L N 1.246 122.507 121.223 0.064 0.000 3.358 701 L HA 0.231 4.571 4.340 -0.001 0.000 0.301 701 L C 0.506 177.357 176.870 -0.031 0.000 1.276 701 L CA -0.036 54.811 54.840 0.012 0.000 1.028 701 L CB 0.291 42.345 42.059 -0.008 0.000 1.421 701 L HN 0.424 nan 8.230 nan 0.000 0.604 702 S N -2.711 112.978 115.700 -0.019 0.000 2.690 702 S HA 0.133 4.602 4.470 -0.001 0.000 0.227 702 S C -0.157 174.438 174.600 -0.007 0.000 0.750 702 S CA -0.203 57.978 58.200 -0.033 0.000 1.015 702 S CB -0.728 62.443 63.200 -0.048 0.000 1.556 702 S HN 0.272 nan 8.310 nan 0.000 0.487 703 D N -0.608 119.810 120.400 0.029 0.000 2.650 703 D HA 0.166 4.805 4.640 -0.001 0.000 0.265 703 D C 0.869 177.218 176.300 0.082 0.000 1.339 703 D CA -0.714 53.316 54.000 0.049 0.000 0.816 703 D CB -0.330 40.486 40.800 0.027 0.000 1.091 703 D HN 0.152 nan 8.370 nan 0.000 0.483 704 Y N 1.619 121.861 120.300 -0.097 0.000 2.136 704 Y HA -0.318 4.231 4.550 -0.001 0.000 0.271 704 Y C -0.201 175.648 175.900 -0.084 0.000 1.252 704 Y CA 1.562 59.564 58.100 -0.162 0.000 1.117 704 Y CB -0.512 37.722 38.460 -0.376 0.000 0.932 704 Y HN 0.222 nan 8.280 nan 0.000 0.512 705 Y N 1.835 122.074 120.300 -0.101 0.000 2.616 705 Y HA 0.118 4.668 4.550 -0.001 0.000 0.350 705 Y C 0.357 176.197 175.900 -0.100 0.000 1.119 705 Y CA -0.674 57.311 58.100 -0.191 0.000 1.467 705 Y CB -0.273 38.147 38.460 -0.068 0.000 1.287 705 Y HN 0.087 nan 8.280 nan 0.000 0.504 706 N N 1.789 120.508 118.700 0.031 0.000 2.511 706 N HA 0.005 4.744 4.740 -0.001 0.000 0.249 706 N C 0.796 176.317 175.510 0.018 0.000 0.971 706 N CA 0.065 53.131 53.050 0.028 0.000 0.938 706 N CB 1.685 40.174 38.487 0.003 0.000 1.131 706 N HN 0.513 nan 8.380 nan 0.000 0.505 707 S N 2.833 118.549 115.700 0.025 0.000 2.407 707 S HA -0.174 4.296 4.470 -0.001 0.000 0.235 707 S C 1.366 176.033 174.600 0.112 0.000 1.036 707 S CA 1.545 59.748 58.200 0.005 0.000 1.013 707 S CB -0.069 63.104 63.200 -0.044 0.000 0.820 707 S HN 0.668 nan 8.310 nan 0.000 0.476 708 A N 1.287 124.194 122.820 0.145 0.000 2.233 708 A HA 0.155 4.474 4.320 -0.001 0.000 0.230 708 A C 1.318 178.996 177.584 0.156 0.000 1.347 708 A CA 0.210 52.406 52.037 0.265 0.000 1.087 708 A CB -0.677 18.419 19.000 0.160 0.000 0.871 708 A HN 0.569 nan 8.150 nan 0.000 0.519 709 N N -0.007 118.805 118.700 0.188 0.000 2.187 709 N HA -0.055 4.684 4.740 -0.001 0.000 0.212 709 N C 1.071 176.709 175.510 0.213 0.000 1.152 709 N CA 0.299 53.377 53.050 0.047 0.000 0.872 709 N CB 0.058 38.518 38.487 -0.044 0.000 1.025 709 N HN 0.796 nan 8.380 nan 0.000 0.514 710 H N 0.253 119.386 119.070 0.104 0.000 2.529 710 H HA 0.037 4.592 4.556 -0.002 0.000 0.277 710 H C 1.901 177.309 175.328 0.134 0.000 0.999 710 H CA 0.471 56.578 56.048 0.099 0.000 1.256 710 H CB -0.143 29.657 29.762 0.064 0.000 1.402 710 H HN 0.378 nan 8.280 nan 0.000 0.566 711 I N -2.598 117.850 120.570 -0.204 0.000 2.628 711 I HA 0.157 4.326 4.170 -0.001 0.000 0.255 711 I C 0.167 176.315 176.117 0.051 0.000 1.119 711 I CA -0.273 60.946 61.300 -0.135 0.000 1.448 711 I CB -0.511 37.353 38.000 -0.227 0.000 1.133 711 I HN -0.248 nan 8.210 nan 0.000 0.438 712 F N 4.714 124.627 119.950 -0.061 0.000 2.571 712 F HA 0.058 4.584 4.527 -0.002 0.000 0.390 712 F C 1.563 177.372 175.800 0.015 0.000 1.043 712 F CA -0.323 57.676 58.000 -0.002 0.000 1.164 712 F CB -0.330 38.692 39.000 0.038 0.000 1.049 712 F HN 0.189 nan 8.300 nan 0.000 0.552 713 S N 2.816 118.577 115.700 0.101 0.000 2.593 713 S HA -0.181 4.288 4.470 -0.001 0.000 0.303 713 S C 1.150 175.818 174.600 0.114 0.000 1.267 713 S CA -0.339 57.906 58.200 0.075 0.000 1.047 713 S CB 0.445 63.664 63.200 0.031 0.000 0.777 713 S HN 0.626 nan 8.310 nan 0.000 0.498 714 Q N 2.074 121.927 119.800 0.089 0.000 2.268 714 Q HA -0.190 4.149 4.340 -0.001 0.000 0.210 714 Q C 1.533 177.593 176.000 0.100 0.000 0.988 714 Q CA 2.341 58.202 55.803 0.097 0.000 0.883 714 Q CB -0.680 28.104 28.738 0.076 0.000 0.911 714 Q HN 0.932 nan 8.270 nan 0.000 0.430 715 E N 0.877 121.124 120.200 0.078 0.000 2.033 715 E HA -0.110 4.240 4.350 -0.001 0.000 0.189 715 E C 1.884 178.547 176.600 0.105 0.000 0.979 715 E CA 0.957 57.398 56.400 0.068 0.000 0.802 715 E CB -0.133 29.585 29.700 0.031 0.000 0.763 715 E HN 0.387 nan 8.360 nan 0.000 0.449 716 K N 1.561 122.035 120.400 0.123 0.000 2.281 716 K HA -0.178 4.141 4.320 -0.001 0.000 0.203 716 K C 1.786 178.525 176.600 0.232 0.000 1.046 716 K CA 1.105 57.501 56.287 0.182 0.000 0.938 716 K CB 0.160 32.801 32.500 0.235 0.000 0.737 716 K HN -0.051 nan 8.250 nan 0.000 0.458 717 K N 0.460 120.984 120.400 0.206 0.000 1.969 717 K HA -0.187 4.132 4.320 -0.001 0.000 0.216 717 K C 1.992 178.716 176.600 0.206 0.000 1.048 717 K CA 2.106 58.505 56.287 0.187 0.000 0.948 717 K CB -0.244 32.351 32.500 0.158 0.000 0.726 717 K HN 0.285 nan 8.250 nan 0.000 0.442 718 R N 1.374 121.995 120.500 0.202 0.000 2.293 718 R HA -0.107 4.232 4.340 -0.001 0.000 0.219 718 R C 1.984 178.446 176.300 0.270 0.000 1.091 718 R CA 1.317 57.556 56.100 0.232 0.000 1.004 718 R CB -0.155 30.271 30.300 0.211 0.000 0.865 718 R HN 0.155 nan 8.270 nan 0.000 0.469 719 K N 2.059 122.610 120.400 0.251 0.000 2.044 719 K HA -0.002 4.318 4.320 -0.001 0.000 0.204 719 K C 2.262 179.139 176.600 0.462 0.000 1.045 719 K CA 0.960 57.412 56.287 0.275 0.000 0.951 719 K CB -0.016 32.564 32.500 0.133 0.000 0.738 719 K HN 0.315 nan 8.250 nan 0.000 0.443 720 I N -1.163 119.646 120.570 0.398 0.000 2.546 720 I HA -0.105 4.064 4.170 -0.001 0.000 0.255 720 I C 2.255 178.646 176.117 0.456 0.000 1.163 720 I CA 1.009 62.589 61.300 0.466 0.000 1.457 720 I CB -0.380 37.817 38.000 0.328 0.000 1.092 720 I HN 0.111 nan 8.210 nan 0.000 0.434 721 S N 2.389 118.317 115.700 0.379 0.000 2.354 721 S HA -0.181 4.289 4.470 -0.001 0.000 0.219 721 S C 2.099 176.957 174.600 0.430 0.000 1.035 721 S CA 1.914 60.365 58.200 0.418 0.000 1.037 721 S CB -0.562 62.858 63.200 0.367 0.000 0.956 721 S HN 0.539 nan 8.310 nan 0.000 0.428 722 I N 0.515 121.328 120.570 0.404 0.000 2.229 722 I HA -0.221 3.948 4.170 -0.001 0.000 0.250 722 I C 2.200 178.438 176.117 0.201 0.000 1.096 722 I CA 1.861 63.371 61.300 0.350 0.000 1.358 722 I CB -0.485 37.807 38.000 0.487 0.000 1.047 722 I HN 0.368 nan 8.210 nan 0.000 0.422 723 F N 2.006 121.993 119.950 0.062 0.000 2.060 723 F HA -0.189 4.337 4.527 -0.002 0.000 0.295 723 F C 2.669 178.467 175.800 -0.004 0.000 1.120 723 F CA 1.515 59.416 58.000 -0.165 0.000 1.205 723 F CB -0.335 38.682 39.000 0.029 0.000 0.986 723 F HN -0.120 nan 8.300 nan 0.000 0.470 724 R N 0.722 121.339 120.500 0.195 0.000 2.133 724 R HA -0.182 4.157 4.340 -0.001 0.000 0.247 724 R C 2.397 178.633 176.300 -0.108 0.000 1.151 724 R CA 1.207 57.374 56.100 0.112 0.000 0.971 724 R CB -2.108 28.442 30.300 0.416 0.000 0.866 724 R HN 0.523 nan 8.270 nan 0.000 0.447 725 G N 1.170 109.891 108.800 -0.132 0.000 2.424 725 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.214 725 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.214 725 G C 1.606 176.370 174.900 -0.227 0.000 1.202 725 G CA 0.449 45.392 45.100 -0.262 0.000 0.793 725 G HN 0.257 nan 8.290 nan 0.000 0.534 726 I N 0.902 121.349 120.570 -0.205 0.000 2.567 726 I HA -0.186 3.983 4.170 -0.001 0.000 0.257 726 I C 2.807 178.564 176.117 -0.600 0.000 1.184 726 I CA 0.954 62.084 61.300 -0.283 0.000 1.451 726 I CB -0.176 37.581 38.000 -0.405 0.000 1.089 726 I HN 0.214 nan 8.210 nan 0.000 0.441 727 Q N 1.937 121.333 119.800 -0.673 0.000 2.124 727 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 727 Q C 2.090 177.858 176.000 -0.387 0.000 0.977 727 Q CA 2.249 57.664 55.803 -0.647 0.000 0.850 727 Q CB -0.037 28.389 28.738 -0.520 0.000 0.901 727 Q HN 0.540 nan 8.270 nan 0.000 0.429 728 A N -0.854 121.779 122.820 -0.311 0.000 2.238 728 A HA -0.017 4.303 4.320 -0.001 0.000 0.210 728 A C 1.594 179.029 177.584 -0.248 0.000 1.179 728 A CA -0.034 51.849 52.037 -0.257 0.000 0.827 728 A CB -0.532 18.309 19.000 -0.267 0.000 0.856 728 A HN 0.413 nan 8.150 nan 0.000 0.488 729 Y N 0.764 120.860 120.300 -0.339 0.000 2.151 729 Y HA -0.138 4.411 4.550 -0.001 0.000 0.284 729 Y C 1.209 176.962 175.900 -0.245 0.000 1.166 729 Y CA 1.924 59.854 58.100 -0.283 0.000 1.163 729 Y CB 0.030 38.294 38.460 -0.327 0.000 0.974 729 Y HN 0.399 nan 8.280 nan 0.000 0.511 730 N N -0.019 118.640 118.700 -0.070 0.000 2.672 730 N HA 0.052 4.791 4.740 -0.001 0.000 0.295 730 N C 0.453 175.893 175.510 -0.117 0.000 1.924 730 N CA 0.043 53.049 53.050 -0.073 0.000 0.851 730 N CB 0.560 39.020 38.487 -0.046 0.000 1.281 730 N HN 0.438 nan 8.380 nan 0.000 0.494 731 E N 0.589 120.703 120.200 -0.143 0.000 2.007 731 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 731 E C 0.666 177.209 176.600 -0.094 0.000 0.999 731 E CA 1.014 57.336 56.400 -0.129 0.000 0.811 731 E CB 0.426 30.032 29.700 -0.157 0.000 0.762 731 E HN 0.365 nan 8.360 nan 0.000 0.450 732 I N 0.644 121.147 120.570 -0.112 0.000 2.882 732 I HA 0.045 4.214 4.170 -0.001 0.000 0.316 732 I C 1.063 177.113 176.117 -0.112 0.000 1.500 732 I CA -0.073 61.176 61.300 -0.084 0.000 0.808 732 I CB 0.621 38.575 38.000 -0.078 0.000 1.803 732 I HN 0.132 nan 8.210 nan 0.000 0.658 733 E N 1.925 122.056 120.200 -0.115 0.000 2.042 733 E HA -0.086 4.264 4.350 -0.001 0.000 0.189 733 E C 1.307 177.907 176.600 -0.001 0.000 0.974 733 E CA 0.574 56.910 56.400 -0.106 0.000 0.806 733 E CB 0.210 29.837 29.700 -0.120 0.000 0.769 733 E HN 0.360 nan 8.360 nan 0.000 0.451 734 N N 1.536 120.245 118.700 0.015 0.000 2.938 734 N HA -0.078 4.662 4.740 -0.001 0.000 0.286 734 N C 0.196 175.731 175.510 0.041 0.000 1.316 734 N CA 0.119 53.196 53.050 0.044 0.000 1.063 734 N CB 0.345 38.860 38.487 0.046 0.000 1.388 734 N HN 0.087 nan 8.380 nan 0.000 0.545 735 V N 1.559 121.503 119.914 0.050 0.000 3.276 735 V HA 0.124 4.243 4.120 -0.001 0.000 0.319 735 V C 1.665 177.808 176.094 0.082 0.000 1.427 735 V CA -0.119 62.212 62.300 0.052 0.000 1.102 735 V CB -0.072 31.775 31.823 0.040 0.000 1.020 735 V HN 0.282 nan 8.190 nan 0.000 0.456 736 L N -0.043 121.237 121.223 0.096 0.000 1.951 736 L HA -0.137 4.203 4.340 -0.001 0.000 0.222 736 L C 2.181 179.093 176.870 0.069 0.000 1.078 736 L CA 1.671 56.574 54.840 0.106 0.000 0.778 736 L CB -0.741 41.373 42.059 0.092 0.000 0.893 736 L HN 0.158 nan 8.230 nan 0.000 0.436 737 K N 0.319 120.750 120.400 0.052 0.000 2.589 737 K HA 0.030 4.349 4.320 -0.001 0.000 0.204 737 K C 1.861 178.479 176.600 0.030 0.000 1.029 737 K CA 0.212 56.521 56.287 0.036 0.000 1.177 737 K CB -0.089 32.430 32.500 0.032 0.000 0.902 737 K HN 0.210 nan 8.250 nan 0.000 0.501 738 S N 0.468 116.188 115.700 0.034 0.000 2.369 738 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 738 S C 0.845 175.454 174.600 0.016 0.000 1.043 738 S CA 1.518 59.733 58.200 0.025 0.000 1.074 738 S CB 0.321 63.537 63.200 0.028 0.000 0.962 738 S HN 0.401 nan 8.310 nan 0.000 0.433 739 K N -1.454 118.953 120.400 0.011 0.000 1.791 739 K HA 0.245 4.564 4.320 -0.001 0.000 0.260 739 K C -1.358 175.240 176.600 -0.002 0.000 0.699 739 K CA -0.669 55.620 56.287 0.002 0.000 0.474 739 K CB 0.122 32.619 32.500 -0.005 0.000 2.095 739 K HN -0.044 nan 8.250 nan 0.000 0.693 740 Q N 2.490 122.282 119.800 -0.013 0.000 2.553 740 Q HA 0.314 4.653 4.340 -0.001 0.000 0.221 740 Q C -1.274 174.702 176.000 -0.040 0.000 1.219 740 Q CA 0.247 56.038 55.803 -0.019 0.000 0.955 740 Q CB -0.546 28.180 28.738 -0.020 0.000 1.399 740 Q HN 0.321 nan 8.270 nan 0.000 0.551 741 I N 3.293 123.842 120.570 -0.034 0.000 2.307 741 I HA 0.418 4.587 4.170 -0.001 0.000 0.287 741 I C 0.515 176.602 176.117 -0.051 0.000 1.054 741 I CA -1.028 60.231 61.300 -0.069 0.000 1.218 741 I CB 0.828 38.813 38.000 -0.025 0.000 1.398 741 I HN 0.565 nan 8.210 nan 0.000 0.475 742 A N 8.054 130.834 122.820 -0.066 0.000 2.577 742 A HA 0.071 4.390 4.320 -0.001 0.000 0.233 742 A C -1.147 176.449 177.584 0.020 0.000 1.076 742 A CA -0.456 51.571 52.037 -0.016 0.000 0.767 742 A CB -0.454 18.543 19.000 -0.005 0.000 1.017 742 A HN 0.609 nan 8.150 nan 0.000 0.511 743 P HA -0.238 nan 4.420 nan 0.000 0.222 743 P C 1.294 178.591 177.300 -0.006 0.000 1.154 743 P CA 1.982 65.085 63.100 0.005 0.000 0.874 743 P CB 0.298 31.997 31.700 -0.002 0.000 0.787 744 E N -2.201 118.000 120.200 0.001 0.000 2.057 744 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 744 E C 2.027 178.553 176.600 -0.124 0.000 0.959 744 E CA 0.842 57.204 56.400 -0.064 0.000 0.828 744 E CB -1.142 28.480 29.700 -0.131 0.000 0.800 744 E HN 0.185 nan 8.360 nan 0.000 0.460 745 Y N 1.978 122.089 120.300 -0.314 0.000 2.024 745 Y HA -0.377 4.172 4.550 -0.001 0.000 0.257 745 Y C 2.639 177.902 175.900 -1.061 0.000 1.233 745 Y CA 2.697 60.346 58.100 -0.751 0.000 1.087 745 Y CB -0.539 37.636 38.460 -0.475 0.000 0.905 745 Y HN 0.101 nan 8.280 nan 0.000 0.503 746 K N 0.006 120.237 120.400 -0.282 0.000 1.973 746 K HA -0.253 4.066 4.320 -0.001 0.000 0.212 746 K C 2.055 178.616 176.600 -0.065 0.000 1.047 746 K CA 1.604 57.815 56.287 -0.127 0.000 0.937 746 K CB -0.501 31.994 32.500 -0.009 0.000 0.721 746 K HN 0.236 nan 8.250 nan 0.000 0.440 747 N N -0.023 118.660 118.700 -0.028 0.000 2.417 747 N HA -0.211 4.528 4.740 -0.001 0.000 0.187 747 N C 1.544 177.105 175.510 0.085 0.000 1.027 747 N CA 1.087 54.150 53.050 0.021 0.000 0.891 747 N CB -0.065 38.425 38.487 0.004 0.000 0.956 747 N HN 0.368 nan 8.380 nan 0.000 0.442 748 Y N -0.079 120.162 120.300 -0.099 0.000 2.230 748 Y HA 0.137 4.686 4.550 -0.002 0.000 0.294 748 Y C 1.910 177.909 175.900 0.164 0.000 1.120 748 Y CA 1.000 59.102 58.100 0.004 0.000 1.129 748 Y CB -0.860 37.508 38.460 -0.153 0.000 1.040 748 Y HN -0.046 nan 8.280 nan 0.000 0.519 749 F N 0.220 120.067 119.950 -0.171 0.000 2.269 749 F HA -0.238 4.288 4.527 -0.001 0.000 0.301 749 F C 2.588 178.248 175.800 -0.233 0.000 1.082 749 F CA 0.875 58.704 58.000 -0.284 0.000 1.360 749 F CB -0.160 38.800 39.000 -0.066 0.000 1.041 749 F HN 0.189 nan 8.300 nan 0.000 0.512 750 Q N 0.163 119.996 119.800 0.055 0.000 2.137 750 Q HA -0.207 4.132 4.340 -0.001 0.000 0.198 750 Q C 1.956 177.949 176.000 -0.012 0.000 0.960 750 Q CA 1.377 57.192 55.803 0.020 0.000 0.847 750 Q CB -0.449 28.319 28.738 0.050 0.000 0.915 750 Q HN 0.533 nan 8.270 nan 0.000 0.448 751 Y N 0.814 121.042 120.300 -0.121 0.000 2.153 751 Y HA -0.117 4.432 4.550 -0.002 0.000 0.289 751 Y C 2.125 177.904 175.900 -0.202 0.000 1.127 751 Y CA 1.251 59.281 58.100 -0.117 0.000 1.131 751 Y CB -0.635 37.802 38.460 -0.039 0.000 0.995 751 Y HN 0.104 nan 8.280 nan 0.000 0.505 752 L N 0.878 121.814 121.223 -0.478 0.000 2.089 752 L HA -0.304 4.035 4.340 -0.001 0.000 0.213 752 L C 2.610 179.173 176.870 -0.512 0.000 1.079 752 L CA 2.294 56.774 54.840 -0.599 0.000 0.758 752 L CB -0.546 41.102 42.059 -0.686 0.000 0.891 752 L HN 0.354 nan 8.230 nan 0.000 0.433 753 K N 0.138 120.281 120.400 -0.427 0.000 2.009 753 K HA -0.254 4.065 4.320 -0.001 0.000 0.210 753 K C 1.772 178.102 176.600 -0.451 0.000 1.049 753 K CA 2.128 58.125 56.287 -0.484 0.000 0.929 753 K CB -0.263 32.019 32.500 -0.362 0.000 0.714 753 K HN 0.478 nan 8.250 nan 0.000 0.440 754 E N 0.176 120.164 120.200 -0.352 0.000 2.130 754 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 754 E C 2.316 178.688 176.600 -0.381 0.000 0.998 754 E CA 1.102 57.323 56.400 -0.299 0.000 0.806 754 E CB -0.052 29.531 29.700 -0.196 0.000 0.738 754 E HN 0.309 nan 8.360 nan 0.000 0.459 755 R N 0.586 120.775 120.500 -0.518 0.000 2.075 755 R HA -0.094 4.245 4.340 -0.001 0.000 0.230 755 R C 2.541 178.621 176.300 -0.367 0.000 1.140 755 R CA 1.357 57.185 56.100 -0.453 0.000 0.928 755 R CB -0.534 29.459 30.300 -0.512 0.000 0.834 755 R HN 0.189 nan 8.270 nan 0.000 0.429 756 I N 0.808 121.139 120.570 -0.400 0.000 2.290 756 I HA -0.340 3.829 4.170 -0.001 0.000 0.253 756 I C 2.175 178.071 176.117 -0.368 0.000 1.112 756 I CA 1.482 62.559 61.300 -0.372 0.000 1.377 756 I CB -0.746 37.004 38.000 -0.418 0.000 1.060 756 I HN 0.272 nan 8.210 nan 0.000 0.428 757 T N 0.928 115.212 114.554 -0.450 0.000 2.652 757 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 757 T C 1.721 176.054 174.700 -0.611 0.000 1.039 757 T CA 1.805 63.489 62.100 -0.693 0.000 1.153 757 T CB -0.326 68.260 68.868 -0.470 0.000 0.863 757 T HN 0.395 nan 8.240 nan 0.000 0.428 758 N N 0.914 119.397 118.700 -0.362 0.000 2.171 758 N HA -0.081 4.658 4.740 -0.001 0.000 0.184 758 N C 2.039 177.441 175.510 -0.181 0.000 1.021 758 N CA 0.788 53.695 53.050 -0.239 0.000 0.854 758 N CB -0.414 37.974 38.487 -0.164 0.000 0.994 758 N HN 0.523 nan 8.380 nan 0.000 0.426 759 Q N 1.054 120.747 119.800 -0.180 0.000 2.152 759 Q HA -0.101 4.238 4.340 -0.001 0.000 0.206 759 Q C 1.577 177.545 176.000 -0.052 0.000 0.985 759 Q CA 1.304 57.046 55.803 -0.102 0.000 0.863 759 Q CB 0.243 28.897 28.738 -0.141 0.000 0.904 759 Q HN 0.109 nan 8.270 nan 0.000 0.422 760 V N 0.137 119.987 119.914 -0.105 0.000 2.878 760 V HA -0.125 3.994 4.120 -0.001 0.000 0.250 760 V C 2.060 178.169 176.094 0.026 0.000 1.075 760 V CA 1.265 63.584 62.300 0.031 0.000 1.096 760 V CB -0.226 31.701 31.823 0.173 0.000 0.724 760 V HN 0.301 nan 8.190 nan 0.000 0.467 761 Q N 0.484 120.202 119.800 -0.137 0.000 2.020 761 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 761 Q C 2.074 178.085 176.000 0.018 0.000 0.982 761 Q CA 1.933 57.687 55.803 -0.081 0.000 0.838 761 Q CB -0.639 28.003 28.738 -0.159 0.000 0.899 761 Q HN 0.487 nan 8.270 nan 0.000 0.423 762 L N -0.154 121.069 121.223 0.001 0.000 2.081 762 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 762 L C 1.853 178.780 176.870 0.095 0.000 1.080 762 L CA 1.644 56.498 54.840 0.024 0.000 0.754 762 L CB -0.508 41.546 42.059 -0.009 0.000 0.893 762 L HN 0.348 nan 8.230 nan 0.000 0.433 763 L N -1.643 119.657 121.223 0.129 0.000 1.961 763 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 763 L C 2.498 179.498 176.870 0.215 0.000 1.072 763 L CA 1.645 56.607 54.840 0.202 0.000 0.749 763 L CB -0.776 41.414 42.059 0.219 0.000 0.889 763 L HN 0.252 nan 8.230 nan 0.000 0.432 764 L N -0.323 121.019 121.223 0.199 0.000 1.989 764 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 764 L C 2.885 179.848 176.870 0.156 0.000 1.071 764 L CA 2.082 57.035 54.840 0.187 0.000 0.749 764 L CB -1.160 41.028 42.059 0.216 0.000 0.890 764 L HN 0.498 nan 8.230 nan 0.000 0.431 765 T N -4.212 110.425 114.554 0.138 0.000 2.849 765 T HA -0.309 4.040 4.350 -0.001 0.000 0.270 765 T C 1.731 176.528 174.700 0.162 0.000 1.066 765 T CA 1.609 63.779 62.100 0.118 0.000 1.130 765 T CB -0.793 68.122 68.868 0.079 0.000 0.864 765 T HN 0.493 nan 8.240 nan 0.000 0.481 766 H N 0.744 119.849 119.070 0.059 0.000 2.352 766 H HA -0.015 4.540 4.556 -0.002 0.000 0.299 766 H C 0.800 176.158 175.328 0.050 0.000 1.097 766 H CA 1.220 57.300 56.048 0.053 0.000 1.311 766 H CB 0.229 30.028 29.762 0.063 0.000 1.377 766 H HN 0.368 nan 8.280 nan 0.000 0.504 767 Q N 0.449 120.308 119.800 0.099 0.000 3.402 767 Q HA 0.186 4.525 4.340 -0.001 0.000 0.196 767 Q C -1.524 174.498 176.000 0.038 0.000 0.825 767 Q CA -0.417 55.389 55.803 0.006 0.000 0.814 767 Q CB 0.860 29.529 28.738 -0.114 0.000 1.454 767 Q HN 0.127 nan 8.270 nan 0.000 0.460 774 K N 1.917 122.487 120.400 0.284 0.000 2.699 774 K HA 0.205 4.524 4.320 -0.001 0.000 0.205 774 K C 0.877 177.567 176.600 0.149 0.000 1.008 774 K CA 0.710 57.103 56.287 0.177 0.000 1.100 774 K CB -0.818 31.758 32.500 0.126 0.000 0.878 774 K HN 0.410 nan 8.250 nan 0.000 0.496 775 L N -0.839 120.487 121.223 0.172 0.000 2.249 775 L HA 0.159 4.498 4.340 -0.001 0.000 0.207 775 L C 0.500 177.438 176.870 0.115 0.000 1.090 775 L CA 0.603 55.521 54.840 0.131 0.000 0.802 775 L CB 0.117 42.261 42.059 0.143 0.000 0.947 775 L HN 0.205 nan 8.230 nan 0.000 0.453 776 L N -1.447 119.858 121.223 0.136 0.000 2.447 776 L HA -0.029 4.310 4.340 -0.001 0.000 0.250 776 L C -0.083 176.852 176.870 0.108 0.000 1.275 776 L CA -0.288 54.613 54.840 0.102 0.000 0.860 776 L CB 0.254 42.357 42.059 0.074 0.000 1.024 776 L HN -0.052 nan 8.230 nan 0.000 0.574 777 Y N 0.574 120.857 120.300 -0.028 0.000 2.544 777 Y HA 0.043 4.592 4.550 -0.002 0.000 0.286 777 Y C 1.871 177.725 175.900 -0.076 0.000 1.141 777 Y CA 1.138 59.169 58.100 -0.114 0.000 1.299 777 Y CB 0.239 38.583 38.460 -0.194 0.000 1.030 777 Y HN 0.282 nan 8.280 nan 0.000 0.543 778 K N -0.006 120.327 120.400 -0.112 0.000 2.147 778 K HA -0.179 4.140 4.320 -0.001 0.000 0.205 778 K C 1.583 178.074 176.600 -0.182 0.000 1.049 778 K CA 1.532 57.721 56.287 -0.163 0.000 0.936 778 K CB -0.144 32.324 32.500 -0.054 0.000 0.722 778 K HN 0.476 nan 8.250 nan 0.000 0.446 779 Q N 0.506 120.236 119.800 -0.117 0.000 2.557 779 Q HA -0.009 4.330 4.340 -0.001 0.000 0.217 779 Q C -0.156 175.779 176.000 -0.108 0.000 0.978 779 Q CA 0.449 56.203 55.803 -0.080 0.000 0.950 779 Q CB -0.049 28.678 28.738 -0.019 0.000 0.991 779 Q HN 0.274 nan 8.270 nan 0.000 0.533 780 L N 1.588 122.666 121.223 -0.242 0.000 2.408 780 L HA 0.330 4.669 4.340 -0.001 0.000 0.257 780 L C -0.411 176.274 176.870 -0.309 0.000 1.053 780 L CA -0.592 54.100 54.840 -0.246 0.000 0.922 780 L CB 0.544 42.429 42.059 -0.289 0.000 1.261 780 L HN 0.008 nan 8.230 nan 0.000 0.458 781 N N 2.974 121.525 118.700 -0.249 0.000 2.501 781 N HA 0.299 5.038 4.740 -0.001 0.000 0.245 781 N C -1.403 173.982 175.510 -0.209 0.000 0.974 781 N CA -0.355 52.590 53.050 -0.174 0.000 0.941 781 N CB 0.824 39.224 38.487 -0.145 0.000 1.122 781 N HN 0.159 nan 8.380 nan 0.000 0.507 782 F N 2.097 121.980 119.950 -0.111 0.000 2.334 782 F HA 0.266 4.792 4.527 -0.002 0.000 0.367 782 F C 1.535 177.318 175.800 -0.027 0.000 1.115 782 F CA -0.306 57.665 58.000 -0.049 0.000 1.116 782 F CB 1.561 40.527 39.000 -0.058 0.000 1.230 782 F HN 0.487 nan 8.300 nan 0.000 0.484 783 T N -1.981 112.619 114.554 0.076 0.000 3.098 783 T HA 0.156 4.505 4.350 -0.001 0.000 0.256 783 T C 0.147 174.878 174.700 0.051 0.000 0.921 783 T CA -0.254 61.881 62.100 0.058 0.000 0.916 783 T CB -0.053 68.826 68.868 0.019 0.000 1.246 783 T HN 0.226 nan 8.240 nan 0.000 0.511 784 E N 3.387 123.602 120.200 0.026 0.000 2.283 784 E HA 0.514 4.863 4.350 -0.001 0.000 0.267 784 E C -0.368 176.275 176.600 0.073 0.000 1.045 784 E CA -1.048 55.371 56.400 0.031 0.000 0.884 784 E CB -0.099 29.601 29.700 -0.001 0.000 1.106 784 E HN 0.518 nan 8.360 nan 0.000 0.408 785 N N 0.456 119.205 118.700 0.080 0.000 2.329 785 N HA -0.101 4.638 4.740 -0.001 0.000 0.237 785 N C 0.201 175.811 175.510 0.168 0.000 1.258 785 N CA 0.074 53.195 53.050 0.117 0.000 0.866 785 N CB 0.279 38.818 38.487 0.086 0.000 1.102 785 N HN 0.633 nan 8.380 nan 0.000 0.440 786 E N -0.341 120.014 120.200 0.258 0.000 2.097 786 E HA -0.297 4.053 4.350 -0.001 0.000 0.196 786 E C 1.345 178.110 176.600 0.275 0.000 1.000 786 E CA 1.826 58.494 56.400 0.447 0.000 0.804 786 E CB -0.288 29.735 29.700 0.538 0.000 0.740 786 E HN 0.820 nan 8.360 nan 0.000 0.454 787 T N 0.068 114.702 114.554 0.134 0.000 2.946 787 T HA -0.202 4.147 4.350 -0.001 0.000 0.271 787 T C 1.360 176.133 174.700 0.122 0.000 1.104 787 T CA 1.843 63.982 62.100 0.065 0.000 1.114 787 T CB -0.168 68.707 68.868 0.012 0.000 0.867 787 T HN 0.144 nan 8.240 nan 0.000 0.513 788 D N 0.417 120.881 120.400 0.107 0.000 2.232 788 D HA 0.007 4.646 4.640 -0.001 0.000 0.220 788 D C 2.035 178.363 176.300 0.047 0.000 0.982 788 D CA 0.873 54.911 54.000 0.064 0.000 0.892 788 D CB -0.403 40.417 40.800 0.033 0.000 1.040 788 D HN 0.346 nan 8.370 nan 0.000 0.463 789 N N -0.771 117.942 118.700 0.023 0.000 2.364 789 N HA -0.178 4.561 4.740 -0.001 0.000 0.183 789 N C 1.557 177.074 175.510 0.013 0.000 1.022 789 N CA 0.519 53.543 53.050 -0.045 0.000 0.883 789 N CB -0.481 37.860 38.487 -0.243 0.000 0.965 789 N HN 0.173 nan 8.380 nan 0.000 0.438 790 F N 2.009 121.867 119.950 -0.152 0.000 2.141 790 F HA -0.299 4.227 4.527 -0.002 0.000 0.300 790 F C 2.054 177.762 175.800 -0.153 0.000 1.079 790 F CA 2.252 60.062 58.000 -0.316 0.000 1.264 790 F CB -0.478 38.366 39.000 -0.259 0.000 1.011 790 F HN 0.419 nan 8.300 nan 0.000 0.487 791 E N -0.764 119.320 120.200 -0.193 0.000 2.060 791 E HA -0.097 4.252 4.350 -0.001 0.000 0.189 791 E C 2.133 178.610 176.600 -0.206 0.000 0.974 791 E CA 1.483 57.725 56.400 -0.264 0.000 0.808 791 E CB -1.017 28.613 29.700 -0.115 0.000 0.768 791 E HN 0.275 nan 8.360 nan 0.000 0.453 792 V N 1.402 121.247 119.914 -0.115 0.000 2.233 792 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 792 V C 2.326 178.379 176.094 -0.068 0.000 1.050 792 V CA 2.213 64.460 62.300 -0.088 0.000 1.010 792 V CB -0.889 30.890 31.823 -0.074 0.000 0.637 792 V HN 0.293 nan 8.190 nan 0.000 0.444 793 F N 1.097 120.952 119.950 -0.159 0.000 2.069 793 F HA -0.273 4.253 4.527 -0.002 0.000 0.298 793 F C 2.601 178.329 175.800 -0.120 0.000 1.113 793 F CA 2.359 60.306 58.000 -0.088 0.000 1.214 793 F CB -0.828 38.188 39.000 0.026 0.000 0.978 793 F HN 0.163 nan 8.300 nan 0.000 0.474 794 Q N 0.059 119.500 119.800 -0.598 0.000 2.389 794 Q HA -0.255 4.084 4.340 -0.001 0.000 0.213 794 Q C 1.518 177.221 176.000 -0.495 0.000 0.989 794 Q CA 2.036 57.424 55.803 -0.692 0.000 0.891 794 Q CB -0.094 28.268 28.738 -0.627 0.000 0.923 794 Q HN 0.552 nan 8.270 nan 0.000 0.455 795 K N -1.110 119.072 120.400 -0.364 0.000 2.399 795 K HA 0.101 4.420 4.320 -0.001 0.000 0.196 795 K C 1.680 178.164 176.600 -0.194 0.000 1.103 795 K CA -0.184 55.960 56.287 -0.239 0.000 0.986 795 K CB 0.529 32.925 32.500 -0.173 0.000 0.952 795 K HN 0.108 nan 8.250 nan 0.000 0.541 796 I N 2.604 123.057 120.570 -0.196 0.000 2.163 796 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 796 I C 2.429 178.496 176.117 -0.084 0.000 1.085 796 I CA 1.689 62.934 61.300 -0.092 0.000 1.347 796 I CB -0.978 37.036 38.000 0.023 0.000 1.044 796 I HN 0.202 nan 8.210 nan 0.000 0.408 797 I N -1.242 119.228 120.570 -0.166 0.000 2.454 797 I HA -0.123 4.046 4.170 -0.001 0.000 0.254 797 I C 0.815 176.888 176.117 -0.074 0.000 1.156 797 I CA 0.895 62.141 61.300 -0.090 0.000 1.433 797 I CB -0.545 37.370 38.000 -0.142 0.000 1.082 797 I HN 0.057 nan 8.210 nan 0.000 0.432 798 D N 0.000 120.334 120.400 -0.111 0.000 6.856 798 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 798 D CA 0.000 53.951 54.000 -0.081 0.000 0.868 798 D CB 0.000 40.738 40.800 -0.103 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683