REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s26_1_A DATA FIRST_RESID 292 DATA SEQUENCE RIDVLKGEKA LKASGLVPEH ADAFKKIARE LNTYILFRPV NKLATNLIKS DATA SEQUENCE GVATKGLNVH GKSSDWGPVA GYIPFDQDLS KKHGQQLAVE KGNLENKKSI DATA SEQUENCE TEHEGEIGKI PLKLDHLRIE ELKENGIILK GKKEIDNGKK YYLLESNNQV DATA SEQUENCE YEFRISDENN EVQYKTKEGK ITVLGEKFNW RNIEVMAKNV EGVLKPLTAD DATA SEQUENCE YDLFALAPSL TEIKKQIPQK EWDKVVNTPN SLEKQKGVTN LLIKYGIERK DATA SEQUENCE PDSTKGTLSN WQKQMLDRLN EAVKYTGYTG GDVVNHGTEQ DNEEFPEKDN DATA SEQUENCE EIFIINPEGE FILTKNWEMT GRFIEKNITG KDYLYYFNRS YNKIAPGNKA DATA SEQUENCE YIEWTDPITK AKINTIPTSA EFIKNLSSIR RSSXXXXXXX XXXXXXXXXX DATA SEQUENCE XSVKKIAGYL SDYYNSANHI FSQEKKRKIS IFRGIQAYNE IENVLKSKQI DATA SEQUENCE APEYKNYFQY LKERITNQVQ LLLTHQKXXX XFKLLYKQLN FTENETDNFE DATA SEQUENCE VFQKIID 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 292 R HA 0.000 nan 4.340 nan 0.000 0.208 292 R C 0.000 176.298 176.300 -0.003 0.000 0.893 292 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 292 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 293 I N 0.092 120.669 120.570 0.011 0.000 2.478 293 I HA 0.503 4.673 4.170 0.000 0.000 0.287 293 I C -0.584 175.552 176.117 0.031 0.000 1.042 293 I CA -0.961 60.349 61.300 0.017 0.000 1.067 293 I CB 2.225 40.239 38.000 0.024 0.000 1.233 293 I HN 0.587 nan 8.210 nan 0.000 0.431 294 D N 5.354 125.766 120.400 0.020 0.000 2.483 294 D HA 0.125 4.765 4.640 0.000 0.000 0.261 294 D C -0.506 175.809 176.300 0.026 0.000 1.318 294 D CA 0.600 54.613 54.000 0.022 0.000 1.201 294 D CB 0.281 41.090 40.800 0.014 0.000 1.127 294 D HN 0.426 nan 8.370 nan 0.000 0.519 295 V N 3.805 123.742 119.914 0.039 0.000 2.994 295 V HA 0.471 4.591 4.120 0.000 0.000 0.318 295 V C 0.046 176.164 176.094 0.040 0.000 1.085 295 V CA -0.929 61.392 62.300 0.034 0.000 0.998 295 V CB 1.855 33.711 31.823 0.055 0.000 1.063 295 V HN 0.339 nan 8.190 nan 0.000 0.447 296 L N 3.357 124.604 121.223 0.039 0.000 2.416 296 L HA 0.625 4.965 4.340 0.000 0.000 0.262 296 L C -0.060 176.859 176.870 0.083 0.000 1.093 296 L CA -0.663 54.212 54.840 0.058 0.000 0.801 296 L CB 1.389 43.484 42.059 0.061 0.000 1.191 296 L HN 0.577 nan 8.230 nan 0.000 0.459 297 K N -0.138 120.320 120.400 0.098 0.000 2.466 297 K HA 0.492 4.813 4.320 0.000 0.000 0.260 297 K C 0.008 176.704 176.600 0.160 0.000 1.011 297 K CA -0.271 56.091 56.287 0.125 0.000 0.871 297 K CB 1.876 34.429 32.500 0.088 0.000 1.404 297 K HN 0.729 nan 8.250 nan 0.000 0.450 298 G N 1.457 110.373 108.800 0.193 0.000 2.551 298 G HA2 -0.412 3.548 3.960 0.000 0.000 0.383 298 G HA3 -0.412 3.548 3.960 0.000 0.000 0.383 298 G C 0.986 176.051 174.900 0.276 0.000 1.370 298 G CA 1.244 46.468 45.100 0.207 0.000 0.940 298 G HN 0.802 nan 8.290 nan 0.000 0.524 299 E N -0.075 120.237 120.200 0.187 0.000 2.149 299 E HA -0.241 4.109 4.350 0.000 0.000 0.215 299 E C 2.460 179.126 176.600 0.109 0.000 1.055 299 E CA 2.636 59.124 56.400 0.147 0.000 0.870 299 E CB -0.370 29.377 29.700 0.079 0.000 0.764 299 E HN 0.633 nan 8.360 nan 0.000 0.463 300 K N -0.822 119.632 120.400 0.091 0.000 2.147 300 K HA -0.078 4.242 4.320 0.000 0.000 0.205 300 K C 2.069 178.710 176.600 0.069 0.000 1.049 300 K CA 1.197 57.521 56.287 0.061 0.000 0.936 300 K CB -0.194 32.337 32.500 0.052 0.000 0.722 300 K HN 0.247 nan 8.250 nan 0.000 0.446 301 A N 0.980 123.881 122.820 0.135 0.000 1.897 301 A HA -0.097 4.223 4.320 0.000 0.000 0.215 301 A C 2.034 179.672 177.584 0.089 0.000 1.181 301 A CA 0.863 53.005 52.037 0.174 0.000 0.620 301 A CB -0.446 18.731 19.000 0.295 0.000 0.821 301 A HN 0.247 nan 8.150 nan 0.000 0.443 302 L N -0.027 121.251 121.223 0.091 0.000 2.127 302 L HA -0.137 4.203 4.340 0.000 0.000 0.211 302 L C 2.091 178.784 176.870 -0.296 0.000 1.089 302 L CA 2.141 56.832 54.840 -0.249 0.000 0.757 302 L CB -0.458 41.589 42.059 -0.020 0.000 0.899 302 L HN 0.319 nan 8.230 nan 0.000 0.434 303 K N -0.611 119.712 120.400 -0.129 0.000 2.097 303 K HA -0.037 4.283 4.320 0.000 0.000 0.205 303 K C 1.919 178.431 176.600 -0.146 0.000 1.050 303 K CA 1.212 57.425 56.287 -0.122 0.000 0.938 303 K CB -0.275 32.191 32.500 -0.056 0.000 0.718 303 K HN 0.484 nan 8.250 nan 0.000 0.442 304 A N 0.958 123.702 122.820 -0.127 0.000 2.206 304 A HA -0.066 4.254 4.320 0.000 0.000 0.211 304 A C 2.021 179.499 177.584 -0.176 0.000 1.158 304 A CA 1.293 53.265 52.037 -0.108 0.000 0.761 304 A CB -0.309 18.664 19.000 -0.044 0.000 0.801 304 A HN 0.351 nan 8.150 nan 0.000 0.473 305 S N -1.617 113.868 115.700 -0.358 0.000 2.395 305 S HA 0.300 4.771 4.470 0.000 0.000 0.225 305 S C 1.698 176.057 174.600 -0.401 0.000 1.027 305 S CA 1.459 59.343 58.200 -0.527 0.000 0.965 305 S CB -0.348 62.018 63.200 -1.391 0.000 0.812 305 S HN 1.783 nan 8.310 nan 0.000 0.482 306 G N 0.352 108.940 108.800 -0.353 0.000 2.217 306 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 306 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 306 G C -0.125 174.604 174.900 -0.285 0.000 0.990 306 G CA 0.191 45.146 45.100 -0.242 0.000 0.627 306 G HN 0.518 nan 8.290 nan 0.000 0.522 307 L N 1.191 122.109 121.223 -0.509 0.000 2.452 307 L HA 0.532 4.872 4.340 0.000 0.000 0.267 307 L C 1.229 177.864 176.870 -0.390 0.000 1.188 307 L CA -0.257 54.233 54.840 -0.585 0.000 0.821 307 L CB 1.243 42.729 42.059 -0.956 0.000 1.102 307 L HN 0.020 nan 8.230 nan 0.000 0.470 308 V N 4.799 124.540 119.914 -0.288 0.000 2.572 308 V HA 0.049 4.169 4.120 0.000 0.000 0.291 308 V C -1.384 174.511 176.094 -0.332 0.000 1.039 308 V CA -0.783 61.299 62.300 -0.363 0.000 1.055 308 V CB 0.882 32.265 31.823 -0.733 0.000 0.969 308 V HN 0.747 nan 8.190 nan 0.000 0.482 309 P HA -0.158 nan 4.420 nan 0.000 0.214 309 P C 1.391 178.650 177.300 -0.069 0.000 1.163 309 P CA 1.153 64.178 63.100 -0.124 0.000 0.889 309 P CB 0.291 31.947 31.700 -0.073 0.000 0.790 310 E N -1.393 118.755 120.200 -0.087 0.000 2.086 310 E HA -0.238 4.112 4.350 0.000 0.000 0.200 310 E C 2.003 178.628 176.600 0.041 0.000 1.012 310 E CA 1.504 57.905 56.400 0.001 0.000 0.812 310 E CB -1.139 28.574 29.700 0.021 0.000 0.743 310 E HN 0.547 nan 8.360 nan 0.000 0.453 311 H N -0.564 118.381 119.070 -0.209 0.000 2.321 311 H HA -0.031 4.525 4.556 0.000 0.000 0.300 311 H C 2.031 176.911 175.328 -0.746 0.000 1.087 311 H CA 0.582 56.344 56.048 -0.477 0.000 1.319 311 H CB -0.051 29.457 29.762 -0.423 0.000 1.379 311 H HN 0.240 nan 8.280 nan 0.000 0.501 312 A N 1.086 123.715 122.820 -0.319 0.000 1.972 312 A HA -0.179 4.141 4.320 0.000 0.000 0.219 312 A C 1.774 179.506 177.584 0.246 0.000 1.169 312 A CA 1.781 53.736 52.037 -0.135 0.000 0.635 312 A CB -0.156 18.705 19.000 -0.231 0.000 0.810 312 A HN 0.321 nan 8.150 nan 0.000 0.446 313 D N 0.137 120.662 120.400 0.209 0.000 2.097 313 D HA -0.021 4.619 4.640 0.000 0.000 0.197 313 D C 2.249 178.668 176.300 0.198 0.000 0.984 313 D CA 1.494 55.647 54.000 0.254 0.000 0.826 313 D CB -0.474 40.420 40.800 0.156 0.000 0.973 313 D HN 0.396 nan 8.370 nan 0.000 0.460 314 A N 0.181 123.067 122.820 0.110 0.000 2.024 314 A HA -0.140 4.180 4.320 0.000 0.000 0.220 314 A C 2.050 179.826 177.584 0.321 0.000 1.164 314 A CA 0.877 53.003 52.037 0.149 0.000 0.643 314 A CB -1.023 18.019 19.000 0.071 0.000 0.806 314 A HN 0.272 nan 8.150 nan 0.000 0.451 315 F N -0.707 119.364 119.950 0.202 0.000 2.558 315 F HA -0.030 4.498 4.527 0.000 0.000 0.298 315 F C 2.285 178.211 175.800 0.211 0.000 1.119 315 F CA 0.514 58.642 58.000 0.213 0.000 1.451 315 F CB 0.032 39.192 39.000 0.267 0.000 1.091 315 F HN 0.183 nan 8.300 nan 0.000 0.563 316 K N 0.749 121.392 120.400 0.404 0.000 2.057 316 K HA -0.187 4.134 4.320 0.000 0.000 0.207 316 K C 1.883 178.583 176.600 0.167 0.000 1.049 316 K CA 1.165 57.612 56.287 0.266 0.000 0.931 316 K CB 0.002 32.606 32.500 0.172 0.000 0.714 316 K HN -0.012 nan 8.250 nan 0.000 0.440 317 K N 0.991 121.489 120.400 0.163 0.000 1.977 317 K HA -0.168 4.152 4.320 0.000 0.000 0.218 317 K C 1.856 178.514 176.600 0.097 0.000 1.051 317 K CA 1.574 57.926 56.287 0.108 0.000 0.953 317 K CB -0.436 32.126 32.500 0.103 0.000 0.727 317 K HN -0.024 nan 8.250 nan 0.000 0.445 318 I N 0.872 121.518 120.570 0.126 0.000 2.185 318 I HA -0.320 3.850 4.170 0.000 0.000 0.246 318 I C 2.107 178.263 176.117 0.065 0.000 1.088 318 I CA 1.779 63.132 61.300 0.089 0.000 1.347 318 I CB -0.757 37.296 38.000 0.088 0.000 1.041 318 I HN 0.239 nan 8.210 nan 0.000 0.415 319 A N -0.143 122.723 122.820 0.078 0.000 1.933 319 A HA -0.211 4.109 4.320 0.000 0.000 0.218 319 A C 2.467 180.054 177.584 0.005 0.000 1.175 319 A CA 1.732 53.789 52.037 0.034 0.000 0.628 319 A CB -0.483 18.542 19.000 0.042 0.000 0.814 319 A HN 0.343 nan 8.150 nan 0.000 0.444 320 R N -0.874 119.637 120.500 0.019 0.000 2.052 320 R HA -0.027 4.313 4.340 0.000 0.000 0.226 320 R C 2.331 178.635 176.300 0.007 0.000 1.145 320 R CA 1.219 57.321 56.100 0.002 0.000 0.952 320 R CB -0.387 29.917 30.300 0.007 0.000 0.847 320 R HN 0.733 nan 8.270 nan 0.000 0.431 321 E N 0.763 120.973 120.200 0.017 0.000 2.026 321 E HA -0.193 4.157 4.350 0.000 0.000 0.206 321 E C -0.213 176.393 176.600 0.009 0.000 1.028 321 E CA 1.233 57.641 56.400 0.012 0.000 0.845 321 E CB -0.130 29.581 29.700 0.018 0.000 0.772 321 E HN 0.114 nan 8.360 nan 0.000 0.462 322 L N 1.571 122.806 121.223 0.019 0.000 2.371 322 L HA 0.134 4.474 4.340 0.000 0.000 0.272 322 L C 0.640 177.522 176.870 0.020 0.000 1.124 322 L CA -0.297 54.554 54.840 0.018 0.000 0.816 322 L CB 0.434 42.515 42.059 0.036 0.000 1.129 322 L HN 0.173 nan 8.230 nan 0.000 0.448 323 N N 1.924 120.635 118.700 0.019 0.000 2.555 323 N HA 0.106 4.846 4.740 0.000 0.000 0.244 323 N C -0.996 174.588 175.510 0.124 0.000 1.114 323 N CA 0.036 53.113 53.050 0.045 0.000 0.963 323 N CB 0.714 39.219 38.487 0.030 0.000 1.276 323 N HN 0.727 nan 8.380 nan 0.000 0.510 324 T N 2.857 117.458 114.554 0.079 0.000 3.193 324 T HA 0.215 4.565 4.350 0.000 0.000 0.332 324 T C -1.402 173.330 174.700 0.053 0.000 1.208 324 T CA -0.464 61.719 62.100 0.139 0.000 1.080 324 T CB 0.403 69.346 68.868 0.125 0.000 1.180 324 T HN 0.265 nan 8.240 nan 0.000 0.469 325 Y N 4.101 124.395 120.300 -0.010 0.000 2.442 325 Y HA 0.461 5.011 4.550 0.000 0.000 0.330 325 Y C 0.791 176.680 175.900 -0.018 0.000 1.129 325 Y CA -0.343 57.737 58.100 -0.033 0.000 1.365 325 Y CB 0.425 38.846 38.460 -0.066 0.000 1.233 325 Y HN 0.461 nan 8.280 nan 0.000 0.529 326 I N 5.808 126.420 120.570 0.070 0.000 2.355 326 I HA 0.255 4.426 4.170 0.000 0.000 0.288 326 I C -1.236 174.771 176.117 -0.183 0.000 0.999 326 I CA -0.709 60.522 61.300 -0.116 0.000 1.163 326 I CB 0.857 38.739 38.000 -0.197 0.000 1.316 326 I HN 0.302 nan 8.210 nan 0.000 0.454 327 L N 7.205 128.315 121.223 -0.189 0.000 2.305 327 L HA 0.536 4.877 4.340 0.000 0.000 0.284 327 L C -0.565 176.240 176.870 -0.109 0.000 1.013 327 L CA -0.036 54.766 54.840 -0.064 0.000 0.819 327 L CB 0.792 42.961 42.059 0.184 0.000 1.227 327 L HN 0.298 nan 8.230 nan 0.000 0.417 328 F N 1.403 121.449 119.950 0.161 0.000 2.483 328 F HA 0.659 5.186 4.527 0.000 0.000 0.329 328 F C 0.817 176.723 175.800 0.176 0.000 1.064 328 F CA -0.791 57.324 58.000 0.193 0.000 0.986 328 F CB 1.213 40.324 39.000 0.184 0.000 1.218 328 F HN 0.309 nan 8.300 nan 0.000 0.484 329 R N 0.861 121.614 120.500 0.422 0.000 2.596 329 R HA 0.415 4.755 4.340 0.000 0.000 0.267 329 R C -2.516 173.906 176.300 0.203 0.000 1.026 329 R CA -1.775 54.495 56.100 0.282 0.000 1.087 329 R CB 0.562 31.051 30.300 0.314 0.000 1.132 329 R HN 0.254 nan 8.270 nan 0.000 0.531 330 P HA -0.083 nan 4.420 nan 0.000 0.266 330 P C -0.924 176.414 177.300 0.065 0.000 1.186 330 P CA 0.299 63.438 63.100 0.065 0.000 0.767 330 P CB 0.447 32.183 31.700 0.060 0.000 0.820 331 V N 3.359 123.276 119.914 0.005 0.000 2.407 331 V HA 0.191 4.311 4.120 0.000 0.000 0.291 331 V C 0.297 176.390 176.094 -0.002 0.000 1.018 331 V CA -0.951 61.364 62.300 0.023 0.000 0.842 331 V CB 1.301 33.125 31.823 0.001 0.000 0.996 331 V HN 0.581 nan 8.190 nan 0.000 0.426 332 N N 3.964 122.674 118.700 0.017 0.000 2.047 332 N HA -0.132 4.609 4.740 0.000 0.000 0.292 332 N C 1.137 176.627 175.510 -0.032 0.000 1.356 332 N CA 0.667 53.715 53.050 -0.003 0.000 0.836 332 N CB 0.399 38.883 38.487 -0.006 0.000 1.113 332 N HN 0.647 nan 8.380 nan 0.000 0.495 333 K N 3.164 123.543 120.400 -0.036 0.000 2.280 333 K HA -0.024 4.296 4.320 0.000 0.000 0.202 333 K C 1.177 177.740 176.600 -0.062 0.000 1.047 333 K CA 0.733 56.986 56.287 -0.056 0.000 0.942 333 K CB 0.164 32.636 32.500 -0.048 0.000 0.739 333 K HN 0.497 nan 8.250 nan 0.000 0.457 334 L N -0.505 120.683 121.223 -0.057 0.000 2.591 334 L HA 0.101 4.442 4.340 0.000 0.000 0.228 334 L C 1.669 178.467 176.870 -0.120 0.000 1.133 334 L CA 0.742 55.535 54.840 -0.079 0.000 0.880 334 L CB -0.583 41.435 42.059 -0.069 0.000 1.033 334 L HN 0.092 nan 8.230 nan 0.000 0.450 335 A N -0.929 121.826 122.820 -0.109 0.000 2.115 335 A HA 0.015 4.336 4.320 0.000 0.000 0.211 335 A C 2.153 179.667 177.584 -0.116 0.000 1.169 335 A CA 0.780 52.734 52.037 -0.138 0.000 0.787 335 A CB -0.201 18.737 19.000 -0.103 0.000 0.858 335 A HN 0.319 nan 8.150 nan 0.000 0.474 336 T N 1.145 115.644 114.554 -0.092 0.000 2.624 336 T HA -0.251 4.099 4.350 0.000 0.000 0.268 336 T C 1.703 176.340 174.700 -0.105 0.000 1.041 336 T CA 2.117 64.162 62.100 -0.092 0.000 1.159 336 T CB -0.622 68.180 68.868 -0.110 0.000 0.863 336 T HN 0.685 nan 8.240 nan 0.000 0.434 337 N N 0.614 119.250 118.700 -0.106 0.000 2.166 337 N HA 0.028 4.768 4.740 0.000 0.000 0.186 337 N C 1.911 177.367 175.510 -0.090 0.000 1.019 337 N CA 0.694 53.688 53.050 -0.094 0.000 0.856 337 N CB -0.277 38.159 38.487 -0.086 0.000 0.993 337 N HN 0.278 nan 8.380 nan 0.000 0.426 338 L N 1.026 122.170 121.223 -0.131 0.000 1.994 338 L HA -0.175 4.165 4.340 0.000 0.000 0.208 338 L C 2.226 179.062 176.870 -0.057 0.000 1.071 338 L CA 1.133 55.885 54.840 -0.146 0.000 0.745 338 L CB -0.528 41.342 42.059 -0.315 0.000 0.892 338 L HN 0.205 nan 8.230 nan 0.000 0.431 339 I N 0.033 120.572 120.570 -0.051 0.000 2.163 339 I HA -0.366 3.804 4.170 0.000 0.000 0.243 339 I C 2.755 178.958 176.117 0.144 0.000 1.085 339 I CA 1.560 62.881 61.300 0.036 0.000 1.347 339 I CB -0.390 37.565 38.000 -0.074 0.000 1.044 339 I HN 0.285 nan 8.210 nan 0.000 0.408 340 K N 1.116 121.522 120.400 0.009 0.000 2.063 340 K HA -0.211 4.110 4.320 0.000 0.000 0.208 340 K C 2.021 178.662 176.600 0.067 0.000 1.048 340 K CA 1.979 58.264 56.287 -0.002 0.000 0.928 340 K CB -0.123 32.314 32.500 -0.105 0.000 0.713 340 K HN 0.399 nan 8.250 nan 0.000 0.442 341 S N -0.910 114.807 115.700 0.028 0.000 2.660 341 S HA 0.109 4.579 4.470 0.000 0.000 0.223 341 S C 1.062 175.669 174.600 0.012 0.000 0.963 341 S CA 0.462 58.670 58.200 0.013 0.000 0.932 341 S CB 0.044 63.239 63.200 -0.008 0.000 0.775 341 S HN 0.573 nan 8.310 nan 0.000 0.531 342 G N 0.105 108.945 108.800 0.067 0.000 2.132 342 G HA2 -0.226 3.734 3.960 0.000 0.000 0.234 342 G HA3 -0.226 3.734 3.960 0.000 0.000 0.234 342 G C -0.015 174.849 174.900 -0.060 0.000 0.989 342 G CA -0.132 44.916 45.100 -0.086 0.000 0.676 342 G HN 0.648 nan 8.290 nan 0.000 0.522 343 V N 0.982 120.931 119.914 0.057 0.000 2.740 343 V HA 0.536 4.656 4.120 0.000 0.000 0.303 343 V C 1.340 177.498 176.094 0.105 0.000 1.054 343 V CA 0.058 62.391 62.300 0.055 0.000 1.106 343 V CB 1.207 33.049 31.823 0.031 0.000 0.957 343 V HN 1.261 nan 8.190 nan 0.000 0.486 344 A N 3.909 126.773 122.820 0.073 0.000 2.477 344 A HA 0.497 4.817 4.320 0.000 0.000 0.246 344 A C 0.742 178.377 177.584 0.086 0.000 1.078 344 A CA 0.312 52.405 52.037 0.094 0.000 0.770 344 A CB 0.027 19.055 19.000 0.047 0.000 1.011 344 A HN 1.084 nan 8.150 nan 0.000 0.494 345 T N 0.032 114.636 114.554 0.083 0.000 2.862 345 T HA 0.588 4.939 4.350 0.000 0.000 0.276 345 T C -0.097 174.619 174.700 0.028 0.000 0.974 345 T CA -0.572 61.539 62.100 0.018 0.000 0.966 345 T CB 0.667 69.499 68.868 -0.060 0.000 1.072 345 T HN 0.792 nan 8.240 nan 0.000 0.538 346 K N -0.081 120.337 120.400 0.030 0.000 2.207 346 K HA 0.726 5.046 4.320 0.000 0.000 0.255 346 K C 0.271 176.909 176.600 0.064 0.000 0.941 346 K CA -1.117 55.193 56.287 0.039 0.000 0.825 346 K CB 1.639 34.164 32.500 0.041 0.000 1.119 346 K HN 0.761 nan 8.250 nan 0.000 0.430 347 G N 1.199 110.019 108.800 0.033 0.000 2.568 347 G HA2 0.237 4.197 3.960 0.000 0.000 0.293 347 G HA3 0.237 4.197 3.960 0.000 0.000 0.293 347 G C 0.471 175.368 174.900 -0.005 0.000 1.347 347 G CA -1.174 43.959 45.100 0.054 0.000 1.039 347 G HN 0.608 nan 8.290 nan 0.000 0.523 348 L N 0.062 121.263 121.223 -0.037 0.000 2.456 348 L HA -0.045 4.296 4.340 0.000 0.000 0.224 348 L C 2.272 178.923 176.870 -0.365 0.000 1.148 348 L CA 1.073 55.827 54.840 -0.143 0.000 0.825 348 L CB -0.409 41.600 42.059 -0.083 0.000 0.937 348 L HN 0.750 nan 8.230 nan 0.000 0.450 349 N N -0.925 117.597 118.700 -0.297 0.000 2.461 349 N HA 0.007 4.748 4.740 0.000 0.000 0.188 349 N C -0.057 175.268 175.510 -0.309 0.000 1.134 349 N CA -0.135 52.677 53.050 -0.396 0.000 0.878 349 N CB 0.398 38.513 38.487 -0.621 0.000 0.972 349 N HN 0.041 nan 8.380 nan 0.000 0.456 350 V N 0.996 120.744 119.914 -0.276 0.000 2.462 350 V HA 0.135 4.256 4.120 0.000 0.000 0.288 350 V C -0.510 175.525 176.094 -0.098 0.000 1.020 350 V CA -0.653 61.564 62.300 -0.139 0.000 0.857 350 V CB 1.078 32.875 31.823 -0.044 0.000 1.013 350 V HN 0.279 nan 8.190 nan 0.000 0.431 351 H N 2.412 121.480 119.070 -0.004 0.000 2.586 351 H HA 0.291 4.848 4.556 0.000 0.000 0.273 351 H C 1.531 176.848 175.328 -0.018 0.000 0.997 351 H CA 0.126 56.158 56.048 -0.027 0.000 1.177 351 H CB 0.991 30.715 29.762 -0.065 0.000 1.471 351 H HN 0.732 nan 8.280 nan 0.000 0.538 352 G N 1.493 110.356 108.800 0.105 0.000 2.432 352 G HA2 0.025 3.986 3.960 0.000 0.000 0.239 352 G HA3 0.025 3.986 3.960 0.000 0.000 0.239 352 G C -0.019 174.919 174.900 0.063 0.000 1.291 352 G CA -0.523 44.615 45.100 0.065 0.000 0.863 352 G HN 0.096 nan 8.290 nan 0.000 0.560 353 K N 0.839 121.269 120.400 0.050 0.000 2.168 353 K HA 0.264 4.584 4.320 0.000 0.000 0.258 353 K C 0.945 177.573 176.600 0.046 0.000 1.010 353 K CA -0.309 56.010 56.287 0.053 0.000 0.929 353 K CB 1.221 33.754 32.500 0.055 0.000 0.998 353 K HN 0.637 nan 8.250 nan 0.000 0.479 354 S N -0.566 115.160 115.700 0.043 0.000 2.645 354 S HA 0.251 4.721 4.470 0.000 0.000 0.266 354 S C 0.325 174.934 174.600 0.015 0.000 1.258 354 S CA -0.715 57.498 58.200 0.021 0.000 0.990 354 S CB 1.382 64.588 63.200 0.009 0.000 0.967 354 S HN 0.494 nan 8.310 nan 0.000 0.556 355 S N -0.210 115.469 115.700 -0.034 0.000 2.654 355 S HA 0.484 4.954 4.470 0.000 0.000 0.283 355 S C -0.656 173.921 174.600 -0.038 0.000 1.180 355 S CA -0.435 57.721 58.200 -0.072 0.000 1.021 355 S CB 0.674 63.708 63.200 -0.276 0.000 1.018 355 S HN 0.872 nan 8.310 nan 0.000 0.532 356 D N 1.369 121.803 120.400 0.057 0.000 2.692 356 D HA 0.213 4.853 4.640 0.000 0.000 0.290 356 D C -0.193 176.229 176.300 0.203 0.000 1.455 356 D CA -0.431 53.626 54.000 0.094 0.000 0.796 356 D CB -0.337 40.539 40.800 0.127 0.000 1.131 356 D HN 0.568 nan 8.370 nan 0.000 0.467 357 W N -0.430 120.836 121.300 -0.056 0.000 3.059 357 W HA 0.518 5.178 4.660 0.000 0.000 0.329 357 W C 0.080 176.520 176.519 -0.131 0.000 1.246 357 W CA -0.723 56.581 57.345 -0.067 0.000 1.190 357 W CB 0.496 29.936 29.460 -0.034 0.000 1.423 357 W HN 0.379 nan 8.180 nan 0.000 0.571 358 G N 1.551 110.336 108.800 -0.025 0.000 2.894 358 G HA2 -0.245 3.715 3.960 0.000 0.000 0.247 358 G HA3 -0.245 3.715 3.960 0.000 0.000 0.247 358 G C -1.045 173.513 174.900 -0.569 0.000 1.442 358 G CA -0.110 44.705 45.100 -0.474 0.000 0.897 358 G HN 0.540 nan 8.290 nan 0.000 0.550 359 P HA -0.066 nan 4.420 nan 0.000 0.222 359 P C 1.296 178.361 177.300 -0.390 0.000 1.142 359 P CA 1.736 64.538 63.100 -0.497 0.000 0.788 359 P CB 0.124 31.489 31.700 -0.558 0.000 0.767 360 V N -0.828 118.783 119.914 -0.504 0.000 3.342 360 V HA 0.383 4.504 4.120 0.000 0.000 0.322 360 V C 0.759 176.722 176.094 -0.217 0.000 1.370 360 V CA -0.284 61.831 62.300 -0.309 0.000 1.170 360 V CB -1.003 30.580 31.823 -0.399 0.000 1.101 360 V HN 0.038 nan 8.190 nan 0.000 0.442 361 A N -0.005 122.657 122.820 -0.263 0.000 2.548 361 A HA 0.473 4.793 4.320 0.000 0.000 0.247 361 A C 1.671 179.154 177.584 -0.167 0.000 1.067 361 A CA 0.921 52.840 52.037 -0.197 0.000 0.757 361 A CB -0.463 18.449 19.000 -0.146 0.000 0.996 361 A HN 1.589 nan 8.150 nan 0.000 0.504 362 G N 1.292 109.990 108.800 -0.170 0.000 2.308 362 G HA2 -0.255 3.705 3.960 0.000 0.000 0.221 362 G HA3 -0.255 3.705 3.960 0.000 0.000 0.221 362 G C 0.246 174.963 174.900 -0.305 0.000 1.032 362 G CA 0.454 45.395 45.100 -0.264 0.000 0.623 362 G HN 0.798 nan 8.290 nan 0.000 0.506 363 Y N 0.672 120.904 120.300 -0.112 0.000 2.418 363 Y HA 0.687 5.237 4.550 0.000 0.000 0.327 363 Y C 1.140 176.988 175.900 -0.087 0.000 1.309 363 Y CA -0.964 57.079 58.100 -0.095 0.000 1.423 363 Y CB 0.724 39.114 38.460 -0.117 0.000 1.423 363 Y HN 0.017 nan 8.280 nan 0.000 0.532 364 I N 4.187 124.841 120.570 0.139 0.000 2.347 364 I HA 0.192 4.363 4.170 0.000 0.000 0.283 364 I C -2.572 173.571 176.117 0.044 0.000 1.058 364 I CA -2.272 59.067 61.300 0.065 0.000 1.202 364 I CB 0.257 38.299 38.000 0.071 0.000 1.386 364 I HN 0.190 nan 8.210 nan 0.000 0.475 365 P HA -0.021 nan 4.420 nan 0.000 0.271 365 P C 0.717 178.044 177.300 0.046 0.000 1.216 365 P CA -0.103 62.978 63.100 -0.033 0.000 0.771 365 P CB 1.099 32.719 31.700 -0.133 0.000 0.864 366 F N 3.117 123.027 119.950 -0.066 0.000 2.095 366 F HA -0.139 4.388 4.527 0.000 0.000 0.298 366 F C 0.901 176.700 175.800 -0.002 0.000 1.104 366 F CA 1.363 59.346 58.000 -0.029 0.000 1.232 366 F CB -0.493 38.487 39.000 -0.033 0.000 0.987 366 F HN 0.215 nan 8.300 nan 0.000 0.475 367 D N 1.153 121.510 120.400 -0.071 0.000 2.359 367 D HA -0.003 4.637 4.640 0.000 0.000 0.250 367 D C 0.910 177.177 176.300 -0.055 0.000 1.264 367 D CA 0.086 54.027 54.000 -0.099 0.000 0.911 367 D CB 0.567 41.423 40.800 0.094 0.000 1.056 367 D HN 0.278 nan 8.370 nan 0.000 0.499 368 Q N 2.303 122.059 119.800 -0.072 0.000 2.561 368 Q HA -0.144 4.196 4.340 0.000 0.000 0.217 368 Q C 0.594 176.660 176.000 0.109 0.000 0.980 368 Q CA 0.617 56.424 55.803 0.006 0.000 0.927 368 Q CB 0.117 28.850 28.738 -0.008 0.000 0.980 368 Q HN 0.584 nan 8.270 nan 0.000 0.525 369 D N -0.435 120.065 120.400 0.167 0.000 2.349 369 D HA -0.003 4.637 4.640 0.000 0.000 0.224 369 D C 1.238 177.768 176.300 0.383 0.000 1.029 369 D CA 0.251 54.454 54.000 0.337 0.000 0.879 369 D CB 0.199 41.261 40.800 0.437 0.000 0.906 369 D HN 0.175 nan 8.370 nan 0.000 0.528 370 L N -0.171 121.130 121.223 0.131 0.000 2.585 370 L HA 0.172 4.512 4.340 0.000 0.000 0.226 370 L C 1.204 178.025 176.870 -0.082 0.000 1.113 370 L CA -0.155 54.634 54.840 -0.085 0.000 0.876 370 L CB -0.062 41.772 42.059 -0.376 0.000 1.072 370 L HN 0.035 nan 8.230 nan 0.000 0.468 371 S N -0.131 115.633 115.700 0.107 0.000 2.652 371 S HA 0.054 4.524 4.470 0.000 0.000 0.267 371 S C 1.255 176.053 174.600 0.331 0.000 1.201 371 S CA -0.556 57.715 58.200 0.118 0.000 0.996 371 S CB 0.774 64.028 63.200 0.090 0.000 1.054 371 S HN 0.308 nan 8.310 nan 0.000 0.561 372 K N -0.316 120.233 120.400 0.249 0.000 2.362 372 K HA 0.020 4.341 4.320 0.000 0.000 0.200 372 K C 0.815 177.559 176.600 0.239 0.000 1.046 372 K CA 0.971 57.431 56.287 0.289 0.000 0.952 372 K CB -0.277 32.332 32.500 0.180 0.000 0.753 372 K HN 0.324 nan 8.250 nan 0.000 0.466 373 K N 1.582 122.105 120.400 0.204 0.000 2.546 373 K HA 0.022 4.342 4.320 0.000 0.000 0.198 373 K C -0.401 176.316 176.600 0.195 0.000 1.028 373 K CA -0.156 56.222 56.287 0.153 0.000 1.150 373 K CB -0.677 31.884 32.500 0.102 0.000 0.876 373 K HN 0.323 nan 8.250 nan 0.000 0.508 374 H N -0.322 118.860 119.070 0.187 0.000 3.115 374 H HA 0.109 4.665 4.556 0.000 0.000 0.324 374 H C 1.437 176.824 175.328 0.098 0.000 1.007 374 H CA 1.567 57.736 56.048 0.200 0.000 1.385 374 H CB 0.246 30.143 29.762 0.225 0.000 1.351 374 H HN 0.383 nan 8.280 nan 0.000 0.592 375 G N 3.571 112.093 108.800 -0.465 0.000 2.245 375 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 375 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 375 G C 0.039 174.848 174.900 -0.151 0.000 0.985 375 G CA 0.515 45.355 45.100 -0.434 0.000 0.625 375 G HN 0.743 nan 8.290 nan 0.000 0.536 376 Q N 0.448 120.212 119.800 -0.060 0.000 2.569 376 Q HA 0.474 4.814 4.340 0.000 0.000 0.226 376 Q C 1.221 177.224 176.000 0.004 0.000 1.136 376 Q CA 0.106 55.896 55.803 -0.021 0.000 0.947 376 Q CB 1.133 29.871 28.738 -0.001 0.000 1.218 376 Q HN 0.591 nan 8.270 nan 0.000 0.547 377 Q N 2.017 121.817 119.800 -0.000 0.000 2.142 377 Q HA -0.279 4.062 4.340 0.000 0.000 0.213 377 Q C 1.403 177.413 176.000 0.017 0.000 1.004 377 Q CA 1.829 57.640 55.803 0.014 0.000 0.883 377 Q CB 0.037 28.780 28.738 0.008 0.000 0.939 377 Q HN 0.686 nan 8.270 nan 0.000 0.413 378 L N -0.010 121.221 121.223 0.012 0.000 2.093 378 L HA -0.061 4.279 4.340 0.000 0.000 0.208 378 L C 2.246 179.124 176.870 0.013 0.000 1.085 378 L CA 1.901 56.749 54.840 0.013 0.000 0.755 378 L CB -0.604 41.463 42.059 0.013 0.000 0.904 378 L HN 0.352 nan 8.230 nan 0.000 0.435 379 A N -1.447 121.383 122.820 0.017 0.000 1.872 379 A HA -0.111 4.209 4.320 0.000 0.000 0.214 379 A C 2.239 179.836 177.584 0.022 0.000 1.187 379 A CA 1.668 53.715 52.037 0.017 0.000 0.614 379 A CB -0.966 18.050 19.000 0.026 0.000 0.826 379 A HN 0.220 nan 8.150 nan 0.000 0.442 380 V N 0.146 120.082 119.914 0.036 0.000 2.287 380 V HA -0.317 3.803 4.120 0.000 0.000 0.248 380 V C 2.454 178.557 176.094 0.015 0.000 1.053 380 V CA 2.454 64.780 62.300 0.044 0.000 1.027 380 V CB -0.870 30.998 31.823 0.074 0.000 0.646 380 V HN 0.646 nan 8.190 nan 0.000 0.447 381 E N -0.262 119.946 120.200 0.013 0.000 2.085 381 E HA -0.292 4.058 4.350 0.000 0.000 0.194 381 E C 2.254 178.848 176.600 -0.010 0.000 0.994 381 E CA 1.534 57.934 56.400 0.001 0.000 0.801 381 E CB -0.124 29.582 29.700 0.009 0.000 0.743 381 E HN 0.366 nan 8.360 nan 0.000 0.453 382 K N 0.313 120.707 120.400 -0.009 0.000 2.097 382 K HA -0.085 4.236 4.320 0.000 0.000 0.205 382 K C 1.834 178.418 176.600 -0.026 0.000 1.050 382 K CA 1.508 57.782 56.287 -0.022 0.000 0.938 382 K CB -0.723 31.758 32.500 -0.033 0.000 0.718 382 K HN 0.171 nan 8.250 nan 0.000 0.442 383 G N 0.791 109.579 108.800 -0.020 0.000 2.433 383 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 383 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 383 G C 1.374 176.245 174.900 -0.048 0.000 1.186 383 G CA 0.869 45.957 45.100 -0.019 0.000 0.779 383 G HN 0.337 nan 8.290 nan 0.000 0.543 384 N N 0.545 119.197 118.700 -0.081 0.000 2.104 384 N HA -0.069 4.671 4.740 0.000 0.000 0.190 384 N C 2.081 177.533 175.510 -0.096 0.000 1.024 384 N CA 0.565 53.518 53.050 -0.161 0.000 0.853 384 N CB -0.470 37.917 38.487 -0.166 0.000 1.008 384 N HN 0.196 nan 8.380 nan 0.000 0.424 385 L N 1.572 122.769 121.223 -0.043 0.000 2.131 385 L HA -0.125 4.216 4.340 0.000 0.000 0.210 385 L C 1.875 178.750 176.870 0.008 0.000 1.092 385 L CA 1.664 56.497 54.840 -0.011 0.000 0.759 385 L CB -0.246 41.810 42.059 -0.004 0.000 0.903 385 L HN 0.097 nan 8.230 nan 0.000 0.435 386 E N 0.141 120.346 120.200 0.009 0.000 2.047 386 E HA -0.172 4.178 4.350 0.000 0.000 0.191 386 E C 1.900 178.535 176.600 0.058 0.000 0.987 386 E CA 0.855 57.280 56.400 0.041 0.000 0.799 386 E CB -0.260 29.474 29.700 0.058 0.000 0.752 386 E HN 0.537 nan 8.360 nan 0.000 0.449 387 N N 1.080 119.808 118.700 0.047 0.000 2.166 387 N HA -0.140 4.601 4.740 0.000 0.000 0.186 387 N C 1.749 177.385 175.510 0.210 0.000 1.019 387 N CA 0.949 54.076 53.050 0.128 0.000 0.856 387 N CB -0.178 38.368 38.487 0.099 0.000 0.993 387 N HN 0.089 nan 8.380 nan 0.000 0.426 388 K N 1.114 121.602 120.400 0.147 0.000 2.057 388 K HA -0.019 4.302 4.320 0.000 0.000 0.207 388 K C 1.962 178.628 176.600 0.109 0.000 1.049 388 K CA 1.110 57.501 56.287 0.173 0.000 0.931 388 K CB 0.070 32.632 32.500 0.103 0.000 0.714 388 K HN 0.154 nan 8.250 nan 0.000 0.440 389 K N -0.086 120.356 120.400 0.071 0.000 2.057 389 K HA -0.061 4.260 4.320 0.000 0.000 0.207 389 K C 2.219 178.851 176.600 0.054 0.000 1.049 389 K CA 1.507 57.815 56.287 0.036 0.000 0.931 389 K CB -0.067 32.447 32.500 0.024 0.000 0.714 389 K HN 0.009 nan 8.250 nan 0.000 0.440 390 S N 1.255 117.024 115.700 0.115 0.000 2.370 390 S HA -0.116 4.354 4.470 0.000 0.000 0.226 390 S C 1.869 176.559 174.600 0.149 0.000 1.033 390 S CA 0.993 59.309 58.200 0.193 0.000 1.011 390 S CB -0.163 63.113 63.200 0.126 0.000 0.852 390 S HN 0.173 nan 8.310 nan 0.000 0.457 391 I N 2.005 122.639 120.570 0.107 0.000 2.394 391 I HA -0.105 4.065 4.170 0.000 0.000 0.251 391 I C 2.538 178.673 176.117 0.029 0.000 1.136 391 I CA 1.666 63.001 61.300 0.058 0.000 1.425 391 I CB -1.867 36.158 38.000 0.041 0.000 1.079 391 I HN 0.498 nan 8.210 nan 0.000 0.425 392 T N -2.463 112.103 114.554 0.019 0.000 3.053 392 T HA 0.063 4.414 4.350 0.000 0.000 0.236 392 T C 1.564 176.224 174.700 -0.067 0.000 0.996 392 T CA 0.028 62.119 62.100 -0.015 0.000 1.185 392 T CB -0.499 68.364 68.868 -0.009 0.000 0.892 392 T HN 0.225 nan 8.240 nan 0.000 0.432 393 E N 1.027 121.144 120.200 -0.139 0.000 2.396 393 E HA -0.126 4.224 4.350 0.000 0.000 0.200 393 E C 0.610 176.905 176.600 -0.508 0.000 1.023 393 E CA 0.815 57.024 56.400 -0.318 0.000 0.857 393 E CB -0.101 29.357 29.700 -0.404 0.000 0.775 393 E HN 0.664 nan 8.360 nan 0.000 0.525 394 H N -0.155 118.908 119.070 -0.011 0.000 2.637 394 H HA 0.134 4.690 4.556 0.000 0.000 0.245 394 H C -0.341 174.978 175.328 -0.015 0.000 1.190 394 H CA -0.269 55.770 56.048 -0.015 0.000 0.934 394 H CB -0.105 29.644 29.762 -0.021 0.000 1.950 394 H HN 0.179 nan 8.280 nan 0.000 0.614 395 E N 0.761 120.986 120.200 0.043 0.000 2.708 395 E HA 0.027 4.377 4.350 0.000 0.000 0.260 395 E C 1.072 177.688 176.600 0.027 0.000 0.937 395 E CA 1.424 57.838 56.400 0.022 0.000 0.953 395 E CB 0.265 29.964 29.700 -0.002 0.000 0.915 395 E HN 0.690 nan 8.360 nan 0.000 0.487 396 G N 4.138 112.947 108.800 0.015 0.000 2.358 396 G HA2 -0.339 3.621 3.960 0.000 0.000 0.224 396 G HA3 -0.339 3.621 3.960 0.000 0.000 0.224 396 G C 1.053 175.960 174.900 0.011 0.000 1.073 396 G CA 0.434 45.539 45.100 0.008 0.000 0.635 396 G HN 0.598 nan 8.290 nan 0.000 0.509 397 E N 0.105 120.322 120.200 0.028 0.000 2.102 397 E HA 0.274 4.625 4.350 0.000 0.000 0.190 397 E C 0.880 177.480 176.600 0.001 0.000 0.971 397 E CA 0.585 56.993 56.400 0.013 0.000 0.821 397 E CB 0.111 29.820 29.700 0.015 0.000 0.777 397 E HN 0.429 nan 8.360 nan 0.000 0.460 398 I N 0.483 121.066 120.570 0.022 0.000 2.465 398 I HA 0.540 4.710 4.170 0.000 0.000 0.291 398 I C 0.609 176.727 176.117 0.002 0.000 1.014 398 I CA -0.502 60.804 61.300 0.010 0.000 1.093 398 I CB 1.001 39.016 38.000 0.025 0.000 1.267 398 I HN 0.094 nan 8.210 nan 0.000 0.431 399 G N 5.803 114.589 108.800 -0.023 0.000 3.243 399 G HA2 0.780 4.741 3.960 0.000 0.000 0.248 399 G HA3 0.780 4.741 3.960 0.000 0.000 0.248 399 G C -1.194 173.652 174.900 -0.089 0.000 1.267 399 G CA -0.574 44.491 45.100 -0.058 0.000 0.906 399 G HN 0.581 nan 8.290 nan 0.000 0.592 400 K N -1.144 119.171 120.400 -0.140 0.000 2.523 400 K HA 0.708 5.029 4.320 0.000 0.000 0.257 400 K C -0.980 175.525 176.600 -0.159 0.000 0.932 400 K CA -0.842 55.340 56.287 -0.176 0.000 0.812 400 K CB 2.456 34.744 32.500 -0.354 0.000 1.326 400 K HN 0.849 nan 8.250 nan 0.000 0.433 401 I N -2.773 117.713 120.570 -0.140 0.000 3.095 401 I HA 0.535 4.705 4.170 0.000 0.000 0.310 401 I C -3.030 173.004 176.117 -0.137 0.000 1.196 401 I CA -3.033 58.190 61.300 -0.128 0.000 0.985 401 I CB 2.348 40.280 38.000 -0.113 0.000 1.250 401 I HN 0.368 nan 8.210 nan 0.000 0.446 402 P HA 0.174 nan 4.420 nan 0.000 0.268 402 P C -0.507 176.691 177.300 -0.170 0.000 1.204 402 P CA -0.145 62.884 63.100 -0.119 0.000 0.768 402 P CB 0.532 32.185 31.700 -0.079 0.000 0.842 403 L N 4.566 125.665 121.223 -0.206 0.000 2.455 403 L HA 0.158 4.498 4.340 0.000 0.000 0.272 403 L C -0.035 176.697 176.870 -0.230 0.000 1.174 403 L CA 0.846 55.509 54.840 -0.296 0.000 0.869 403 L CB -0.160 41.706 42.059 -0.322 0.000 1.130 403 L HN 0.240 nan 8.230 nan 0.000 0.474 404 K N 6.557 126.805 120.400 -0.254 0.000 2.483 404 K HA 0.421 4.742 4.320 0.000 0.000 0.256 404 K C -1.308 175.187 176.600 -0.175 0.000 0.961 404 K CA -0.442 55.737 56.287 -0.180 0.000 0.873 404 K CB 1.192 33.602 32.500 -0.149 0.000 1.107 404 K HN 0.582 nan 8.250 nan 0.000 0.432 405 L N 4.054 125.186 121.223 -0.151 0.000 2.255 405 L HA 0.182 4.523 4.340 0.000 0.000 0.289 405 L C 0.303 177.065 176.870 -0.181 0.000 1.046 405 L CA -0.570 54.193 54.840 -0.128 0.000 0.816 405 L CB 0.560 42.553 42.059 -0.110 0.000 1.197 405 L HN 0.686 nan 8.230 nan 0.000 0.427 406 D N 0.908 121.185 120.400 -0.204 0.000 2.411 406 D HA 0.047 4.687 4.640 0.000 0.000 0.251 406 D C 1.324 177.423 176.300 -0.335 0.000 1.201 406 D CA -0.345 53.414 54.000 -0.401 0.000 0.996 406 D CB 0.714 41.332 40.800 -0.303 0.000 1.101 406 D HN 0.413 nan 8.370 nan 0.000 0.504 407 H N 0.268 119.322 119.070 -0.027 0.000 2.289 407 H HA -0.166 4.390 4.556 0.000 0.000 0.294 407 H C 2.004 177.314 175.328 -0.031 0.000 1.095 407 H CA 1.444 57.472 56.048 -0.033 0.000 1.256 407 H CB -0.605 29.138 29.762 -0.032 0.000 1.359 407 H HN 0.368 nan 8.280 nan 0.000 0.487 408 L N 0.228 121.492 121.223 0.069 0.000 2.093 408 L HA -0.137 4.203 4.340 0.000 0.000 0.208 408 L C 2.884 179.749 176.870 -0.007 0.000 1.085 408 L CA 1.039 55.895 54.840 0.027 0.000 0.755 408 L CB -0.283 41.791 42.059 0.024 0.000 0.904 408 L HN 0.134 nan 8.230 nan 0.000 0.435 409 R N 0.836 121.321 120.500 -0.025 0.000 2.092 409 R HA -0.125 4.215 4.340 0.000 0.000 0.231 409 R C 2.078 178.356 176.300 -0.036 0.000 1.119 409 R CA 1.421 57.502 56.100 -0.030 0.000 0.970 409 R CB -0.430 29.857 30.300 -0.022 0.000 0.864 409 R HN 0.133 nan 8.270 nan 0.000 0.440 410 I N 0.933 121.478 120.570 -0.041 0.000 2.163 410 I HA -0.234 3.936 4.170 0.000 0.000 0.243 410 I C 2.019 178.120 176.117 -0.028 0.000 1.085 410 I CA 1.498 62.775 61.300 -0.039 0.000 1.347 410 I CB -1.141 36.836 38.000 -0.040 0.000 1.044 410 I HN 0.230 nan 8.210 nan 0.000 0.408 411 E N 1.199 121.388 120.200 -0.018 0.000 2.058 411 E HA -0.217 4.133 4.350 0.000 0.000 0.194 411 E C 2.121 178.710 176.600 -0.019 0.000 0.997 411 E CA 1.453 57.844 56.400 -0.015 0.000 0.801 411 E CB -0.124 29.572 29.700 -0.008 0.000 0.746 411 E HN 0.465 nan 8.360 nan 0.000 0.450 412 E N -0.215 119.971 120.200 -0.024 0.000 2.118 412 E HA -0.184 4.167 4.350 0.000 0.000 0.195 412 E C 2.148 178.729 176.600 -0.032 0.000 0.992 412 E CA 0.975 57.356 56.400 -0.031 0.000 0.804 412 E CB -0.160 29.517 29.700 -0.039 0.000 0.741 412 E HN 0.288 nan 8.360 nan 0.000 0.458 413 L N 0.811 122.012 121.223 -0.035 0.000 2.156 413 L HA -0.136 4.204 4.340 0.000 0.000 0.208 413 L C 2.582 179.440 176.870 -0.020 0.000 1.095 413 L CA 0.903 55.722 54.840 -0.035 0.000 0.770 413 L CB -0.264 41.765 42.059 -0.050 0.000 0.914 413 L HN 0.063 nan 8.230 nan 0.000 0.439 414 K N 0.178 120.568 120.400 -0.016 0.000 2.025 414 K HA -0.175 4.145 4.320 0.000 0.000 0.207 414 K C 1.998 178.595 176.600 -0.005 0.000 1.049 414 K CA 1.142 57.425 56.287 -0.006 0.000 0.933 414 K CB 0.132 32.628 32.500 -0.007 0.000 0.714 414 K HN 0.115 nan 8.250 nan 0.000 0.438 415 E N 0.858 121.052 120.200 -0.011 0.000 2.160 415 E HA -0.185 4.165 4.350 0.000 0.000 0.195 415 E C 1.272 177.867 176.600 -0.010 0.000 0.991 415 E CA 1.290 57.684 56.400 -0.010 0.000 0.810 415 E CB -0.370 29.321 29.700 -0.015 0.000 0.742 415 E HN 0.470 nan 8.360 nan 0.000 0.466 416 N N -0.312 118.381 118.700 -0.012 0.000 2.461 416 N HA 0.063 4.803 4.740 0.000 0.000 0.188 416 N C 0.565 176.077 175.510 0.003 0.000 1.134 416 N CA 0.310 53.354 53.050 -0.009 0.000 0.878 416 N CB 0.430 38.906 38.487 -0.018 0.000 0.972 416 N HN 0.134 nan 8.380 nan 0.000 0.456 417 G N 1.397 110.201 108.800 0.007 0.000 2.366 417 G HA2 -0.230 3.730 3.960 0.000 0.000 0.299 417 G HA3 -0.230 3.730 3.960 0.000 0.000 0.299 417 G C 0.594 175.512 174.900 0.030 0.000 1.020 417 G CA 0.061 45.172 45.100 0.018 0.000 1.026 417 G HN 0.271 nan 8.290 nan 0.000 0.512 418 I N -0.585 119.999 120.570 0.024 0.000 3.445 418 I HA 0.328 4.498 4.170 0.000 0.000 0.288 418 I C 1.462 177.605 176.117 0.043 0.000 1.198 418 I CA 1.253 62.576 61.300 0.039 0.000 1.417 418 I CB -0.296 37.709 38.000 0.009 0.000 1.205 418 I HN 0.586 nan 8.210 nan 0.000 0.448 419 I N -1.449 119.133 120.570 0.020 0.000 3.004 419 I HA 0.498 4.668 4.170 0.000 0.000 0.305 419 I C -1.750 174.384 176.117 0.028 0.000 1.312 419 I CA -0.842 60.474 61.300 0.027 0.000 0.992 419 I CB 2.704 40.690 38.000 -0.023 0.000 1.282 419 I HN -0.258 nan 8.210 nan 0.000 0.449 420 L N 2.716 123.969 121.223 0.050 0.000 2.408 420 L HA 0.526 4.867 4.340 0.000 0.000 0.268 420 L C -0.523 176.381 176.870 0.056 0.000 0.986 420 L CA -0.916 53.950 54.840 0.045 0.000 0.820 420 L CB 2.067 44.157 42.059 0.052 0.000 1.303 420 L HN 0.591 nan 8.230 nan 0.000 0.411 421 K N 1.721 122.142 120.400 0.036 0.000 2.382 421 K HA 0.336 4.656 4.320 0.000 0.000 0.286 421 K C 0.319 176.966 176.600 0.078 0.000 1.062 421 K CA 0.143 56.455 56.287 0.042 0.000 1.000 421 K CB 0.698 33.184 32.500 -0.023 0.000 0.954 421 K HN 0.669 nan 8.250 nan 0.000 0.470 422 G N 3.475 112.357 108.800 0.135 0.000 2.630 422 G HA2 0.146 4.107 3.960 0.000 0.000 0.223 422 G HA3 0.146 4.107 3.960 0.000 0.000 0.223 422 G C -0.751 174.276 174.900 0.212 0.000 1.434 422 G CA -0.664 44.527 45.100 0.153 0.000 1.057 422 G HN 0.736 nan 8.290 nan 0.000 0.570 423 K N 0.029 120.544 120.400 0.192 0.000 2.180 423 K HA 0.266 4.587 4.320 0.000 0.000 0.251 423 K C 0.082 176.817 176.600 0.226 0.000 1.014 423 K CA -0.389 56.018 56.287 0.199 0.000 0.913 423 K CB 1.175 33.753 32.500 0.130 0.000 1.008 423 K HN 0.413 nan 8.250 nan 0.000 0.490 424 K N 0.345 120.839 120.400 0.156 0.000 2.120 424 K HA 0.023 4.344 4.320 0.000 0.000 0.245 424 K C -0.837 175.755 176.600 -0.012 0.000 1.024 424 K CA -0.221 56.013 56.287 -0.088 0.000 0.906 424 K CB 0.677 33.072 32.500 -0.175 0.000 1.051 424 K HN 0.816 nan 8.250 nan 0.000 0.491 425 E N 1.791 121.970 120.200 -0.035 0.000 2.400 425 E HA 0.246 4.596 4.350 0.000 0.000 0.285 425 E C -1.653 175.012 176.600 0.108 0.000 1.005 425 E CA -0.608 55.834 56.400 0.070 0.000 0.816 425 E CB 1.138 30.935 29.700 0.162 0.000 1.220 425 E HN 0.531 nan 8.360 nan 0.000 0.426 426 I N 2.457 123.072 120.570 0.076 0.000 2.474 426 I HA 0.429 4.599 4.170 0.000 0.000 0.294 426 I C -1.002 175.149 176.117 0.056 0.000 1.005 426 I CA -0.804 60.550 61.300 0.091 0.000 1.113 426 I CB 1.927 39.944 38.000 0.028 0.000 1.289 426 I HN 0.418 nan 8.210 nan 0.000 0.436 427 D N 5.203 125.670 120.400 0.112 0.000 2.855 427 D HA 0.174 4.814 4.640 0.000 0.000 0.241 427 D C -0.198 176.132 176.300 0.050 0.000 1.277 427 D CA -0.380 53.601 54.000 -0.030 0.000 0.918 427 D CB 1.076 41.701 40.800 -0.292 0.000 1.462 427 D HN 0.536 nan 8.370 nan 0.000 0.559 428 N N 3.217 121.912 118.700 -0.008 0.000 2.707 428 N HA -0.212 4.528 4.740 0.000 0.000 0.253 428 N C 0.659 176.195 175.510 0.044 0.000 0.998 428 N CA 2.016 55.074 53.050 0.014 0.000 0.751 428 N CB -1.082 37.416 38.487 0.018 0.000 0.920 428 N HN 0.892 nan 8.380 nan 0.000 0.539 429 G N -0.533 108.290 108.800 0.037 0.000 2.246 429 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 429 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 429 G C -0.484 174.441 174.900 0.042 0.000 1.055 429 G CA 0.682 45.801 45.100 0.032 0.000 0.851 429 G HN 0.513 nan 8.290 nan 0.000 0.500 430 K N -0.210 120.240 120.400 0.083 0.000 2.443 430 K HA 0.404 4.724 4.320 0.000 0.000 0.252 430 K C -0.127 176.453 176.600 -0.033 0.000 0.933 430 K CA -0.938 55.367 56.287 0.031 0.000 0.792 430 K CB 2.034 34.631 32.500 0.162 0.000 1.185 430 K HN 0.303 nan 8.250 nan 0.000 0.425 431 K N 2.930 123.201 120.400 -0.216 0.000 2.258 431 K HA 0.280 4.600 4.320 0.000 0.000 0.284 431 K C -1.113 175.216 176.600 -0.452 0.000 1.051 431 K CA -0.109 56.037 56.287 -0.236 0.000 0.923 431 K CB 0.439 32.823 32.500 -0.195 0.000 1.046 431 K HN 0.409 nan 8.250 nan 0.000 0.474 432 Y N 2.515 122.750 120.300 -0.108 0.000 2.545 432 Y HA 0.344 4.894 4.550 0.000 0.000 0.348 432 Y C -1.107 174.660 175.900 -0.222 0.000 1.002 432 Y CA -0.792 57.289 58.100 -0.031 0.000 1.039 432 Y CB 1.668 40.260 38.460 0.220 0.000 1.271 432 Y HN 0.419 nan 8.280 nan 0.000 0.467 433 Y N 1.911 122.365 120.300 0.257 0.000 2.350 433 Y HA 0.469 5.020 4.550 0.000 0.000 0.338 433 Y C -0.737 175.267 175.900 0.174 0.000 0.961 433 Y CA -1.037 57.168 58.100 0.175 0.000 1.100 433 Y CB 1.241 39.767 38.460 0.110 0.000 1.179 433 Y HN 0.353 nan 8.280 nan 0.000 0.454 434 L N 3.961 125.363 121.223 0.299 0.000 2.473 434 L HA 0.204 4.545 4.340 0.000 0.000 0.268 434 L C -0.400 176.598 176.870 0.213 0.000 1.215 434 L CA 0.378 55.358 54.840 0.234 0.000 0.823 434 L CB 0.202 42.382 42.059 0.201 0.000 1.099 434 L HN 0.495 nan 8.230 nan 0.000 0.483 435 L N 2.024 123.373 121.223 0.211 0.000 2.372 435 L HA 0.393 4.733 4.340 0.000 0.000 0.273 435 L C -0.495 176.525 176.870 0.251 0.000 0.989 435 L CA -0.754 54.199 54.840 0.187 0.000 0.841 435 L CB 1.613 43.756 42.059 0.140 0.000 1.225 435 L HN 0.527 nan 8.230 nan 0.000 0.414 436 E N 1.931 122.246 120.200 0.192 0.000 2.319 436 E HA 0.616 4.966 4.350 0.000 0.000 0.268 436 E C -0.377 176.353 176.600 0.217 0.000 1.050 436 E CA -0.132 56.390 56.400 0.204 0.000 0.878 436 E CB 1.747 31.532 29.700 0.142 0.000 1.066 436 E HN 0.526 nan 8.360 nan 0.000 0.406 437 S N 0.343 116.197 115.700 0.258 0.000 2.537 437 S HA 0.210 4.680 4.470 0.000 0.000 0.271 437 S C -0.148 174.579 174.600 0.211 0.000 1.148 437 S CA -0.906 57.453 58.200 0.266 0.000 0.868 437 S CB 0.537 64.005 63.200 0.446 0.000 1.115 437 S HN 0.647 nan 8.310 nan 0.000 0.461 438 N N 1.702 120.492 118.700 0.150 0.000 2.551 438 N HA -0.093 4.647 4.740 0.000 0.000 0.199 438 N C 0.233 175.783 175.510 0.068 0.000 1.277 438 N CA -0.350 52.754 53.050 0.090 0.000 0.870 438 N CB -0.175 38.344 38.487 0.055 0.000 1.028 438 N HN 0.603 nan 8.380 nan 0.000 0.452 439 N N 1.520 120.296 118.700 0.127 0.000 2.525 439 N HA -0.059 4.682 4.740 0.000 0.000 0.271 439 N C 0.943 176.491 175.510 0.064 0.000 1.194 439 N CA -0.131 52.955 53.050 0.059 0.000 0.964 439 N CB 1.106 39.699 38.487 0.177 0.000 1.126 439 N HN 0.359 nan 8.380 nan 0.000 0.452 440 Q N 2.616 122.429 119.800 0.021 0.000 2.259 440 Q HA 0.005 4.346 4.340 0.000 0.000 0.201 440 Q C 1.502 177.474 176.000 -0.047 0.000 0.938 440 Q CA 1.121 56.922 55.803 -0.003 0.000 0.872 440 Q CB -0.604 28.126 28.738 -0.013 0.000 0.971 440 Q HN 0.441 nan 8.270 nan 0.000 0.494 441 V N 0.014 119.894 119.914 -0.058 0.000 2.488 441 V HA -0.011 4.109 4.120 0.000 0.000 0.246 441 V C 0.643 176.435 176.094 -0.504 0.000 1.046 441 V CA 1.111 63.239 62.300 -0.287 0.000 1.053 441 V CB -0.448 31.153 31.823 -0.370 0.000 0.679 441 V HN 0.159 nan 8.190 nan 0.000 0.458 442 Y N -0.731 119.539 120.300 -0.049 0.000 2.631 442 Y HA 0.692 5.242 4.550 0.000 0.000 0.328 442 Y C 0.167 175.829 175.900 -0.396 0.000 1.118 442 Y CA -1.259 56.706 58.100 -0.226 0.000 1.206 442 Y CB 1.175 39.501 38.460 -0.224 0.000 1.337 442 Y HN -0.012 nan 8.280 nan 0.000 0.515 443 E N 0.628 120.573 120.200 -0.424 0.000 2.321 443 E HA 0.514 4.864 4.350 0.000 0.000 0.278 443 E C -2.156 174.108 176.600 -0.560 0.000 0.902 443 E CA -0.472 55.697 56.400 -0.386 0.000 0.758 443 E CB 1.311 30.952 29.700 -0.098 0.000 1.213 443 E HN 0.447 nan 8.360 nan 0.000 0.426 444 F N 2.385 122.396 119.950 0.102 0.000 2.611 444 F HA 0.697 5.225 4.527 0.000 0.000 0.324 444 F C 0.184 175.961 175.800 -0.040 0.000 1.061 444 F CA -0.966 57.039 58.000 0.009 0.000 0.954 444 F CB 1.418 40.418 39.000 0.001 0.000 1.301 444 F HN 0.361 nan 8.300 nan 0.000 0.482 445 R N 1.327 121.868 120.500 0.068 0.000 2.663 445 R HA 0.654 4.995 4.340 0.000 0.000 0.267 445 R C -2.252 174.082 176.300 0.057 0.000 1.038 445 R CA -0.616 55.511 56.100 0.044 0.000 0.886 445 R CB 1.365 31.616 30.300 -0.082 0.000 1.249 445 R HN 0.890 nan 8.270 nan 0.000 0.463 446 I N 0.644 121.327 120.570 0.189 0.000 2.569 446 I HA 0.395 4.565 4.170 0.000 0.000 0.296 446 I C -0.293 175.975 176.117 0.251 0.000 1.028 446 I CA -0.554 60.852 61.300 0.177 0.000 1.082 446 I CB 2.264 40.329 38.000 0.107 0.000 1.264 446 I HN 0.852 nan 8.210 nan 0.000 0.429 447 S N 4.722 120.504 115.700 0.136 0.000 2.548 447 S HA 0.039 4.509 4.470 0.000 0.000 0.277 447 S C 0.794 175.356 174.600 -0.062 0.000 1.315 447 S CA -0.169 57.953 58.200 -0.130 0.000 1.050 447 S CB 0.794 63.941 63.200 -0.087 0.000 0.918 447 S HN 0.851 nan 8.310 nan 0.000 0.497 448 D N 3.005 123.335 120.400 -0.118 0.000 2.234 448 D HA -0.070 4.571 4.640 0.000 0.000 0.205 448 D C 1.328 177.634 176.300 0.010 0.000 0.962 448 D CA 0.965 54.992 54.000 0.044 0.000 0.855 448 D CB 0.223 41.064 40.800 0.070 0.000 0.951 448 D HN 0.823 nan 8.370 nan 0.000 0.500 449 E N 0.186 120.351 120.200 -0.058 0.000 2.016 449 E HA -0.124 4.226 4.350 0.000 0.000 0.190 449 E C 1.328 177.923 176.600 -0.008 0.000 0.985 449 E CA 1.090 57.472 56.400 -0.029 0.000 0.802 449 E CB 0.107 29.778 29.700 -0.049 0.000 0.762 449 E HN 0.298 nan 8.360 nan 0.000 0.448 450 N N -0.693 117.996 118.700 -0.019 0.000 2.177 450 N HA 0.025 4.765 4.740 0.000 0.000 0.218 450 N C -0.347 175.146 175.510 -0.028 0.000 1.182 450 N CA 0.024 53.066 53.050 -0.014 0.000 0.882 450 N CB 0.356 38.835 38.487 -0.014 0.000 1.052 450 N HN -0.033 nan 8.380 nan 0.000 0.519 451 N N 0.528 119.212 118.700 -0.026 0.000 2.776 451 N HA -0.158 4.582 4.740 0.000 0.000 0.250 451 N C -1.188 174.291 175.510 -0.050 0.000 1.112 451 N CA 0.693 53.716 53.050 -0.046 0.000 0.733 451 N CB -1.268 37.153 38.487 -0.109 0.000 1.097 451 N HN 0.642 nan 8.380 nan 0.000 0.558 452 E N 0.339 120.526 120.200 -0.022 0.000 2.313 452 E HA 0.377 4.727 4.350 0.000 0.000 0.276 452 E C 0.136 176.736 176.600 -0.001 0.000 1.031 452 E CA -0.436 55.950 56.400 -0.023 0.000 0.857 452 E CB 1.537 31.239 29.700 0.003 0.000 1.040 452 E HN -0.052 nan 8.360 nan 0.000 0.408 453 V N 3.300 123.186 119.914 -0.046 0.000 2.481 453 V HA 0.190 4.310 4.120 0.000 0.000 0.286 453 V C 0.028 176.100 176.094 -0.036 0.000 1.042 453 V CA -0.547 61.726 62.300 -0.045 0.000 0.928 453 V CB 1.247 33.005 31.823 -0.108 0.000 0.986 453 V HN 0.652 nan 8.190 nan 0.000 0.462 454 Q N 3.166 122.932 119.800 -0.057 0.000 2.433 454 Q HA 0.698 5.038 4.340 0.000 0.000 0.279 454 Q C -1.460 174.589 176.000 0.082 0.000 1.105 454 Q CA -0.780 54.990 55.803 -0.056 0.000 0.815 454 Q CB 3.145 31.663 28.738 -0.367 0.000 1.403 454 Q HN 0.865 nan 8.270 nan 0.000 0.435 455 Y N -1.591 118.665 120.300 -0.073 0.000 2.615 455 Y HA 0.785 5.335 4.550 0.000 0.000 0.341 455 Y C -1.385 174.602 175.900 0.144 0.000 1.089 455 Y CA -1.279 56.820 58.100 -0.003 0.000 1.049 455 Y CB 1.885 40.429 38.460 0.140 0.000 1.296 455 Y HN 0.641 nan 8.280 nan 0.000 0.470 456 K N -0.302 120.112 120.400 0.022 0.000 2.575 456 K HA 0.522 4.842 4.320 0.000 0.000 0.279 456 K C -1.413 175.032 176.600 -0.258 0.000 0.969 456 K CA -0.767 55.480 56.287 -0.067 0.000 0.868 456 K CB 1.966 34.543 32.500 0.129 0.000 1.457 456 K HN 0.820 nan 8.250 nan 0.000 0.426 457 T N -0.283 113.901 114.554 -0.617 0.000 2.860 457 T HA 0.252 4.602 4.350 0.000 0.000 0.299 457 T C -0.058 174.451 174.700 -0.318 0.000 1.045 457 T CA -0.683 61.069 62.100 -0.580 0.000 1.071 457 T CB 0.675 69.126 68.868 -0.694 0.000 0.985 457 T HN 0.509 nan 8.240 nan 0.000 0.537 458 K N 0.750 120.979 120.400 -0.285 0.000 2.118 458 K HA 0.249 4.569 4.320 0.000 0.000 0.264 458 K C 0.196 176.711 176.600 -0.142 0.000 1.000 458 K CA -0.733 55.453 56.287 -0.169 0.000 0.929 458 K CB 0.729 33.143 32.500 -0.143 0.000 1.021 458 K HN 0.646 nan 8.250 nan 0.000 0.463 459 E N 0.615 120.759 120.200 -0.093 0.000 2.694 459 E HA -0.072 4.278 4.350 0.000 0.000 0.250 459 E C 0.843 177.396 176.600 -0.078 0.000 0.963 459 E CA 1.769 58.123 56.400 -0.076 0.000 0.949 459 E CB -0.232 29.437 29.700 -0.051 0.000 0.911 459 E HN 0.713 nan 8.360 nan 0.000 0.500 460 G N 4.314 113.066 108.800 -0.079 0.000 2.304 460 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 460 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 460 G C 0.264 175.111 174.900 -0.089 0.000 1.014 460 G CA 0.495 45.552 45.100 -0.072 0.000 0.619 460 G HN 0.493 nan 8.290 nan 0.000 0.525 461 K N 0.235 120.563 120.400 -0.119 0.000 2.202 461 K HA 0.657 4.977 4.320 0.000 0.000 0.264 461 K C -0.167 176.330 176.600 -0.171 0.000 1.010 461 K CA -0.499 55.700 56.287 -0.147 0.000 0.940 461 K CB 1.581 33.968 32.500 -0.188 0.000 0.983 461 K HN 0.302 nan 8.250 nan 0.000 0.475 462 I N 0.047 120.525 120.570 -0.154 0.000 2.846 462 I HA 0.211 4.381 4.170 0.000 0.000 0.307 462 I C -0.009 176.022 176.117 -0.143 0.000 1.053 462 I CA -0.194 61.023 61.300 -0.138 0.000 1.050 462 I CB 2.217 40.170 38.000 -0.079 0.000 1.239 462 I HN 0.447 nan 8.210 nan 0.000 0.439 463 T N 3.845 118.339 114.554 -0.100 0.000 2.849 463 T HA 0.242 4.592 4.350 0.000 0.000 0.284 463 T C 1.400 176.117 174.700 0.028 0.000 1.004 463 T CA -0.446 61.644 62.100 -0.016 0.000 1.021 463 T CB 1.277 70.201 68.868 0.095 0.000 1.013 463 T HN 0.405 nan 8.240 nan 0.000 0.527 464 V N 2.124 122.082 119.914 0.074 0.000 2.324 464 V HA -0.146 3.974 4.120 0.000 0.000 0.250 464 V C 2.160 178.281 176.094 0.045 0.000 1.060 464 V CA 1.752 64.076 62.300 0.040 0.000 1.042 464 V CB -0.724 31.130 31.823 0.051 0.000 0.650 464 V HN 0.686 nan 8.190 nan 0.000 0.450 465 L N 0.662 121.932 121.223 0.078 0.000 2.650 465 L HA 0.294 4.634 4.340 0.000 0.000 0.235 465 L C 1.614 178.517 176.870 0.054 0.000 1.149 465 L CA 0.735 55.616 54.840 0.068 0.000 0.887 465 L CB -0.855 41.260 42.059 0.093 0.000 1.021 465 L HN 0.538 nan 8.230 nan 0.000 0.441 466 G N 0.307 109.129 108.800 0.038 0.000 2.176 466 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 466 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 466 G C 0.012 174.928 174.900 0.027 0.000 1.024 466 G CA 0.020 45.132 45.100 0.019 0.000 0.755 466 G HN 0.511 nan 8.290 nan 0.000 0.507 467 E N -0.245 119.984 120.200 0.049 0.000 2.239 467 E HA 0.723 5.073 4.350 0.000 0.000 0.261 467 E C 0.191 176.778 176.600 -0.023 0.000 1.016 467 E CA -0.874 55.571 56.400 0.075 0.000 0.882 467 E CB 1.231 31.058 29.700 0.210 0.000 1.190 467 E HN 0.516 nan 8.360 nan 0.000 0.415 468 K N 0.604 121.001 120.400 -0.006 0.000 2.542 468 K HA 0.634 4.955 4.320 0.000 0.000 0.259 468 K C -1.272 175.318 176.600 -0.017 0.000 0.932 468 K CA -0.889 55.300 56.287 -0.163 0.000 0.820 468 K CB 1.489 33.923 32.500 -0.109 0.000 1.345 468 K HN 0.541 nan 8.250 nan 0.000 0.432 469 F N -1.641 118.282 119.950 -0.044 0.000 2.770 469 F HA 0.453 4.980 4.527 0.000 0.000 0.313 469 F C -1.107 174.673 175.800 -0.032 0.000 1.154 469 F CA -1.138 56.840 58.000 -0.037 0.000 0.923 469 F CB 0.545 39.517 39.000 -0.048 0.000 1.301 469 F HN 0.559 nan 8.300 nan 0.000 0.449 470 N N -0.197 118.685 118.700 0.304 0.000 2.465 470 N HA 0.317 5.057 4.740 0.000 0.000 0.294 470 N C -1.211 174.546 175.510 0.412 0.000 1.333 470 N CA -0.407 52.797 53.050 0.257 0.000 0.932 470 N CB 0.273 38.850 38.487 0.151 0.000 1.092 470 N HN 0.627 nan 8.380 nan 0.000 0.519 471 W N 1.601 122.932 121.300 0.052 0.000 2.343 471 W HA 0.166 4.826 4.660 0.000 0.000 0.337 471 W C 0.480 177.027 176.519 0.048 0.000 1.320 471 W CA 0.494 57.859 57.345 0.033 0.000 1.290 471 W CB -0.419 29.015 29.460 -0.044 0.000 1.206 471 W HN 0.390 nan 8.180 nan 0.000 0.565 472 R N 2.532 123.117 120.500 0.142 0.000 2.644 472 R HA 0.317 4.657 4.340 0.000 0.000 0.257 472 R C -0.768 175.634 176.300 0.169 0.000 1.082 472 R CA -1.134 55.028 56.100 0.103 0.000 0.927 472 R CB 0.400 30.682 30.300 -0.031 0.000 1.258 472 R HN 0.237 nan 8.270 nan 0.000 0.459 473 N N 1.425 120.197 118.700 0.120 0.000 2.305 473 N HA 0.092 4.832 4.740 0.000 0.000 0.232 473 N C -0.354 175.246 175.510 0.150 0.000 1.274 473 N CA 0.197 53.305 53.050 0.097 0.000 0.870 473 N CB 0.378 38.887 38.487 0.036 0.000 1.105 473 N HN 0.473 nan 8.380 nan 0.000 0.436 474 I N 1.397 121.962 120.570 -0.007 0.000 2.312 474 I HA 0.116 4.286 4.170 0.000 0.000 0.290 474 I C 0.314 176.348 176.117 -0.139 0.000 1.008 474 I CA -0.322 60.858 61.300 -0.200 0.000 1.226 474 I CB 0.621 38.404 38.000 -0.361 0.000 1.371 474 I HN 0.281 nan 8.210 nan 0.000 0.468 475 E N 5.785 125.942 120.200 -0.071 0.000 2.231 475 E HA 0.490 4.840 4.350 0.000 0.000 0.277 475 E C -0.841 175.727 176.600 -0.052 0.000 0.999 475 E CA -0.669 55.691 56.400 -0.066 0.000 0.827 475 E CB 2.457 32.127 29.700 -0.050 0.000 1.101 475 E HN 0.412 nan 8.360 nan 0.000 0.393 476 V N -0.650 119.204 119.914 -0.100 0.000 2.864 476 V HA 0.481 4.601 4.120 0.000 0.000 0.314 476 V C -0.151 175.922 176.094 -0.035 0.000 1.073 476 V CA -1.297 60.958 62.300 -0.076 0.000 0.956 476 V CB 1.730 33.435 31.823 -0.197 0.000 1.023 476 V HN 0.566 nan 8.190 nan 0.000 0.435 477 M N 2.945 122.562 119.600 0.028 0.000 2.219 477 M HA 0.644 5.124 4.480 0.000 0.000 0.353 477 M C 0.171 176.475 176.300 0.007 0.000 1.304 477 M CA 0.445 55.767 55.300 0.035 0.000 1.115 477 M CB 0.421 33.064 32.600 0.073 0.000 1.664 477 M HN 1.147 nan 8.290 nan 0.000 0.459 478 A N 4.052 126.864 122.820 -0.014 0.000 2.469 478 A HA 0.827 5.147 4.320 0.000 0.000 0.299 478 A C -0.639 176.936 177.584 -0.015 0.000 1.098 478 A CA -0.891 51.135 52.037 -0.018 0.000 0.737 478 A CB 1.705 20.679 19.000 -0.044 0.000 1.312 478 A HN 0.790 nan 8.150 nan 0.000 0.414 479 K N 0.823 121.216 120.400 -0.012 0.000 2.281 479 K HA 0.526 4.846 4.320 0.000 0.000 0.242 479 K C -0.560 176.030 176.600 -0.017 0.000 0.971 479 K CA -0.794 55.484 56.287 -0.015 0.000 0.834 479 K CB 1.285 33.778 32.500 -0.013 0.000 1.181 479 K HN 0.442 nan 8.250 nan 0.000 0.435 480 N N 1.494 120.184 118.700 -0.017 0.000 2.444 480 N HA 0.207 4.948 4.740 0.000 0.000 0.271 480 N C -1.477 174.024 175.510 -0.016 0.000 1.069 480 N CA -0.295 52.745 53.050 -0.017 0.000 0.965 480 N CB 1.184 39.663 38.487 -0.014 0.000 1.092 480 N HN 0.424 nan 8.380 nan 0.000 0.476 481 V N 4.018 123.922 119.914 -0.018 0.000 2.462 481 V HA 0.184 4.304 4.120 0.000 0.000 0.288 481 V C -0.374 175.709 176.094 -0.018 0.000 1.020 481 V CA -0.688 61.601 62.300 -0.018 0.000 0.857 481 V CB 1.207 33.017 31.823 -0.021 0.000 1.013 481 V HN 0.694 nan 8.190 nan 0.000 0.431 482 E N 3.391 123.582 120.200 -0.015 0.000 2.320 482 E HA -0.250 4.100 4.350 0.000 0.000 0.234 482 E C 1.266 177.857 176.600 -0.015 0.000 1.183 482 E CA 1.116 57.507 56.400 -0.014 0.000 0.713 482 E CB -1.346 28.345 29.700 -0.016 0.000 1.226 482 E HN 1.683 nan 8.360 nan 0.000 0.382 483 G N -1.866 106.926 108.800 -0.015 0.000 2.155 483 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 483 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 483 G C 0.274 175.163 174.900 -0.019 0.000 0.983 483 G CA 0.385 45.475 45.100 -0.015 0.000 0.676 483 G HN 0.441 nan 8.290 nan 0.000 0.528 484 V N 0.764 120.665 119.914 -0.021 0.000 2.588 484 V HA 0.613 4.733 4.120 0.000 0.000 0.304 484 V C 0.059 176.136 176.094 -0.028 0.000 1.042 484 V CA -1.213 61.072 62.300 -0.026 0.000 0.877 484 V CB 1.860 33.668 31.823 -0.026 0.000 0.996 484 V HN 0.174 nan 8.190 nan 0.000 0.425 485 L N 5.267 126.470 121.223 -0.034 0.000 2.361 485 L HA 0.409 4.749 4.340 0.000 0.000 0.278 485 L C 0.279 177.125 176.870 -0.039 0.000 1.113 485 L CA 0.402 55.220 54.840 -0.038 0.000 0.849 485 L CB 0.315 42.344 42.059 -0.049 0.000 1.155 485 L HN 0.577 nan 8.230 nan 0.000 0.452 486 K N 6.243 126.625 120.400 -0.030 0.000 2.292 486 K HA 0.483 4.803 4.320 0.000 0.000 0.257 486 K C -2.407 174.188 176.600 -0.009 0.000 0.940 486 K CA -1.749 54.525 56.287 -0.023 0.000 0.811 486 K CB 2.083 34.574 32.500 -0.015 0.000 1.120 486 K HN 0.330 nan 8.250 nan 0.000 0.428 487 P HA 0.049 nan 4.420 nan 0.000 0.269 487 P C -0.738 176.638 177.300 0.126 0.000 1.209 487 P CA 0.024 63.142 63.100 0.030 0.000 0.776 487 P CB 0.713 32.381 31.700 -0.054 0.000 0.876 488 L N 1.210 122.520 121.223 0.145 0.000 2.334 488 L HA 0.712 5.052 4.340 0.000 0.000 0.270 488 L C 1.084 178.037 176.870 0.138 0.000 1.018 488 L CA -0.382 54.529 54.840 0.117 0.000 0.811 488 L CB 1.821 43.921 42.059 0.068 0.000 1.271 488 L HN 0.421 nan 8.230 nan 0.000 0.443 489 T N -0.292 114.285 114.554 0.037 0.000 2.778 489 T HA 0.741 5.092 4.350 0.000 0.000 0.293 489 T C -0.718 173.966 174.700 -0.026 0.000 1.144 489 T CA -0.110 61.961 62.100 -0.049 0.000 1.010 489 T CB 1.435 70.201 68.868 -0.171 0.000 1.325 489 T HN 0.725 nan 8.240 nan 0.000 0.515 490 A N 1.495 124.291 122.820 -0.039 0.000 2.429 490 A HA 0.545 4.865 4.320 0.000 0.000 0.242 490 A C 0.181 177.749 177.584 -0.027 0.000 1.088 490 A CA 0.277 52.314 52.037 -0.001 0.000 0.784 490 A CB -0.395 18.613 19.000 0.013 0.000 1.038 490 A HN 0.939 nan 8.150 nan 0.000 0.501 491 D N -1.909 118.496 120.400 0.008 0.000 2.758 491 D HA 0.460 5.101 4.640 0.000 0.000 0.262 491 D C -1.353 174.989 176.300 0.070 0.000 1.113 491 D CA -0.492 53.460 54.000 -0.080 0.000 1.114 491 D CB 0.023 40.801 40.800 -0.036 0.000 1.363 491 D HN 0.288 nan 8.370 nan 0.000 0.617 492 Y N -0.225 120.097 120.300 0.037 0.000 2.341 492 Y HA 0.420 4.971 4.550 0.000 0.000 0.340 492 Y C -0.370 175.631 175.900 0.169 0.000 0.997 492 Y CA -1.019 57.136 58.100 0.093 0.000 1.149 492 Y CB 0.825 39.343 38.460 0.096 0.000 1.171 492 Y HN 0.139 nan 8.280 nan 0.000 0.494 493 D N 3.203 123.840 120.400 0.395 0.000 2.373 493 D HA 0.311 4.951 4.640 0.000 0.000 0.227 493 D C -0.795 175.708 176.300 0.337 0.000 1.091 493 D CA -0.438 53.736 54.000 0.291 0.000 0.840 493 D CB 0.949 41.931 40.800 0.302 0.000 1.060 493 D HN 0.241 nan 8.370 nan 0.000 0.502 494 L N 2.992 124.306 121.223 0.152 0.000 2.462 494 L HA 0.106 4.446 4.340 0.000 0.000 0.272 494 L C 0.965 177.893 176.870 0.096 0.000 1.166 494 L CA 0.340 55.171 54.840 -0.014 0.000 0.880 494 L CB 0.174 42.132 42.059 -0.169 0.000 1.142 494 L HN 0.464 nan 8.230 nan 0.000 0.473 495 F N 3.364 123.305 119.950 -0.016 0.000 2.262 495 F HA 0.469 4.996 4.527 0.000 0.000 0.292 495 F C 0.904 176.698 175.800 -0.010 0.000 1.081 495 F CA 0.735 58.767 58.000 0.052 0.000 1.355 495 F CB 0.331 39.395 39.000 0.107 0.000 1.069 495 F HN 0.495 nan 8.300 nan 0.000 0.506 496 A N -0.024 122.793 122.820 -0.006 0.000 2.586 496 A HA 0.646 4.966 4.320 0.000 0.000 0.290 496 A C -1.963 175.606 177.584 -0.024 0.000 1.086 496 A CA -0.675 51.288 52.037 -0.124 0.000 0.665 496 A CB 0.873 19.879 19.000 0.009 0.000 1.279 496 A HN 0.137 nan 8.150 nan 0.000 0.423 497 L N 0.304 121.538 121.223 0.019 0.000 2.476 497 L HA 0.683 5.023 4.340 0.000 0.000 0.269 497 L C -0.164 176.910 176.870 0.341 0.000 0.965 497 L CA -0.524 54.427 54.840 0.184 0.000 0.845 497 L CB 2.126 44.325 42.059 0.234 0.000 1.259 497 L HN 0.983 nan 8.230 nan 0.000 0.403 498 A N 5.300 128.319 122.820 0.332 0.000 2.431 498 A HA 0.769 5.090 4.320 0.000 0.000 0.318 498 A C -2.677 175.096 177.584 0.315 0.000 1.330 498 A CA -1.373 50.871 52.037 0.345 0.000 0.804 498 A CB 0.498 19.675 19.000 0.296 0.000 1.135 498 A HN 0.282 nan 8.150 nan 0.000 0.483 499 P HA 0.285 nan 4.420 nan 0.000 0.284 499 P C 0.130 177.525 177.300 0.158 0.000 1.258 499 P CA -0.174 62.950 63.100 0.040 0.000 0.824 499 P CB 1.668 33.091 31.700 -0.461 0.000 1.038 500 S N 2.079 117.827 115.700 0.080 0.000 2.576 500 S HA 0.122 4.592 4.470 0.000 0.000 0.276 500 S C 1.613 176.051 174.600 -0.270 0.000 1.339 500 S CA -0.498 57.495 58.200 -0.345 0.000 1.039 500 S CB -0.117 62.808 63.200 -0.459 0.000 0.902 500 S HN 0.363 nan 8.310 nan 0.000 0.516 501 L N 2.070 123.122 121.223 -0.284 0.000 2.081 501 L HA -0.156 4.184 4.340 0.000 0.000 0.212 501 L C 3.110 179.855 176.870 -0.207 0.000 1.080 501 L CA 1.838 56.556 54.840 -0.203 0.000 0.754 501 L CB -1.288 40.677 42.059 -0.156 0.000 0.893 501 L HN 1.045 nan 8.230 nan 0.000 0.433 502 T N -3.307 111.119 114.554 -0.213 0.000 2.746 502 T HA -0.240 4.110 4.350 0.000 0.000 0.267 502 T C 1.702 176.289 174.700 -0.189 0.000 1.039 502 T CA 1.338 63.322 62.100 -0.193 0.000 1.142 502 T CB -0.288 68.480 68.868 -0.166 0.000 0.866 502 T HN 0.193 nan 8.240 nan 0.000 0.444 503 E N 0.954 121.045 120.200 -0.180 0.000 2.204 503 E HA -0.050 4.300 4.350 0.000 0.000 0.195 503 E C 1.908 178.393 176.600 -0.191 0.000 0.990 503 E CA 0.652 56.957 56.400 -0.158 0.000 0.821 503 E CB -0.548 29.072 29.700 -0.134 0.000 0.750 503 E HN 0.498 nan 8.360 nan 0.000 0.477 504 I N 0.472 120.901 120.570 -0.236 0.000 2.406 504 I HA -0.153 4.017 4.170 0.000 0.000 0.249 504 I C 2.121 178.119 176.117 -0.198 0.000 1.122 504 I CA 0.864 62.019 61.300 -0.242 0.000 1.431 504 I CB -0.916 36.933 38.000 -0.250 0.000 1.087 504 I HN 0.153 nan 8.210 nan 0.000 0.424 505 K N 2.260 122.516 120.400 -0.240 0.000 2.034 505 K HA -0.228 4.093 4.320 0.000 0.000 0.214 505 K C 1.850 178.270 176.600 -0.300 0.000 1.051 505 K CA 1.846 57.935 56.287 -0.330 0.000 0.931 505 K CB -0.343 31.927 32.500 -0.385 0.000 0.715 505 K HN 0.212 nan 8.250 nan 0.000 0.446 506 K N -0.107 120.161 120.400 -0.219 0.000 2.362 506 K HA -0.209 4.111 4.320 0.000 0.000 0.202 506 K C 2.043 178.565 176.600 -0.130 0.000 1.045 506 K CA 1.376 57.565 56.287 -0.163 0.000 0.936 506 K CB -0.102 32.332 32.500 -0.110 0.000 0.747 506 K HN 0.227 nan 8.250 nan 0.000 0.467 507 Q N 0.718 120.445 119.800 -0.121 0.000 2.389 507 Q HA 0.116 4.456 4.340 0.000 0.000 0.204 507 Q C 0.093 175.968 176.000 -0.207 0.000 0.944 507 Q CA 0.413 56.201 55.803 -0.025 0.000 0.908 507 Q CB 0.361 29.163 28.738 0.107 0.000 1.002 507 Q HN 0.247 nan 8.270 nan 0.000 0.493 508 I N 2.818 123.129 120.570 -0.432 0.000 2.365 508 I HA 0.265 4.435 4.170 0.000 0.000 0.291 508 I C -1.974 173.875 176.117 -0.446 0.000 1.004 508 I CA -2.383 58.448 61.300 -0.783 0.000 1.311 508 I CB 1.068 38.700 38.000 -0.614 0.000 1.401 508 I HN 0.016 nan 8.210 nan 0.000 0.491 509 P HA -0.072 nan 4.420 nan 0.000 0.265 509 P C -0.405 176.853 177.300 -0.070 0.000 1.193 509 P CA -0.181 62.833 63.100 -0.143 0.000 0.765 509 P CB 0.769 32.428 31.700 -0.068 0.000 0.823 510 Q N 2.786 122.574 119.800 -0.019 0.000 2.259 510 Q HA -0.005 4.335 4.340 0.000 0.000 0.228 510 Q C 0.986 177.052 176.000 0.110 0.000 0.909 510 Q CA 0.810 56.646 55.803 0.056 0.000 0.948 510 Q CB -0.392 28.368 28.738 0.037 0.000 1.041 510 Q HN 0.534 nan 8.270 nan 0.000 0.445 511 K N -1.486 118.965 120.400 0.085 0.000 2.608 511 K HA 0.079 4.399 4.320 0.000 0.000 0.209 511 K C 0.695 177.332 176.600 0.061 0.000 1.369 511 K CA 0.238 56.565 56.287 0.068 0.000 1.029 511 K CB 0.244 32.768 32.500 0.041 0.000 1.139 511 K HN 0.203 nan 8.250 nan 0.000 0.623 512 E N -0.141 120.106 120.200 0.078 0.000 2.166 512 E HA -0.043 4.307 4.350 0.000 0.000 0.192 512 E C 1.282 177.958 176.600 0.127 0.000 0.967 512 E CA 0.388 56.837 56.400 0.082 0.000 0.840 512 E CB -0.021 29.721 29.700 0.070 0.000 0.795 512 E HN 0.389 nan 8.360 nan 0.000 0.470 513 W N 2.325 123.588 121.300 -0.062 0.000 2.381 513 W HA -0.120 4.541 4.660 0.000 0.000 0.301 513 W C 1.428 177.927 176.519 -0.033 0.000 1.205 513 W CA 1.498 58.810 57.345 -0.055 0.000 1.285 513 W CB -0.262 29.151 29.460 -0.079 0.000 1.133 513 W HN 0.062 nan 8.180 nan 0.000 0.521 514 D N 0.161 120.560 120.400 -0.002 0.000 2.133 514 D HA -0.244 4.396 4.640 0.000 0.000 0.195 514 D C 1.953 178.149 176.300 -0.174 0.000 0.997 514 D CA 1.652 55.548 54.000 -0.173 0.000 0.840 514 D CB -0.610 40.167 40.800 -0.039 0.000 0.947 514 D HN 0.149 nan 8.370 nan 0.000 0.452 515 K N 0.728 121.080 120.400 -0.080 0.000 2.442 515 K HA -0.079 4.241 4.320 0.000 0.000 0.198 515 K C 1.395 177.943 176.600 -0.087 0.000 1.044 515 K CA 0.446 56.695 56.287 -0.063 0.000 0.948 515 K CB 0.271 32.761 32.500 -0.016 0.000 0.762 515 K HN 0.052 nan 8.250 nan 0.000 0.472 516 V N -0.467 119.363 119.914 -0.140 0.000 2.908 516 V HA -0.095 4.025 4.120 0.000 0.000 0.240 516 V C 2.051 178.005 176.094 -0.233 0.000 1.117 516 V CA 0.441 62.657 62.300 -0.139 0.000 1.133 516 V CB 0.533 32.309 31.823 -0.079 0.000 0.857 516 V HN -0.033 nan 8.190 nan 0.000 0.478 517 V N 1.229 120.879 119.914 -0.441 0.000 2.688 517 V HA -0.235 3.886 4.120 0.000 0.000 0.256 517 V C 1.300 177.218 176.094 -0.294 0.000 1.084 517 V CA 2.101 64.092 62.300 -0.515 0.000 1.103 517 V CB -1.061 30.214 31.823 -0.912 0.000 0.688 517 V HN 0.662 nan 8.190 nan 0.000 0.480 518 N N -0.901 117.665 118.700 -0.223 0.000 2.321 518 N HA 0.097 4.837 4.740 0.000 0.000 0.242 518 N C -0.185 175.267 175.510 -0.097 0.000 1.141 518 N CA -0.184 52.781 53.050 -0.142 0.000 0.864 518 N CB 0.503 38.917 38.487 -0.121 0.000 1.100 518 N HN 0.284 nan 8.380 nan 0.000 0.510 519 T N 1.479 115.978 114.554 -0.092 0.000 2.729 519 T HA 0.122 4.472 4.350 0.000 0.000 0.296 519 T C -1.465 173.208 174.700 -0.045 0.000 0.928 519 T CA -1.233 60.832 62.100 -0.058 0.000 1.045 519 T CB 1.679 70.518 68.868 -0.048 0.000 0.902 519 T HN 0.026 nan 8.240 nan 0.000 0.500 520 P HA -0.124 nan 4.420 nan 0.000 0.212 520 P C 0.720 178.011 177.300 -0.014 0.000 1.178 520 P CA 0.712 63.798 63.100 -0.024 0.000 0.915 520 P CB 0.074 31.763 31.700 -0.019 0.000 0.788 521 N N -0.508 118.188 118.700 -0.007 0.000 2.454 521 N HA -0.049 4.692 4.740 0.000 0.000 0.260 521 N C 1.209 176.721 175.510 0.003 0.000 1.218 521 N CA 0.669 53.722 53.050 0.006 0.000 0.904 521 N CB 0.737 39.230 38.487 0.009 0.000 1.065 521 N HN 0.046 nan 8.380 nan 0.000 0.462 522 S N 4.175 119.884 115.700 0.015 0.000 2.345 522 S HA -0.135 4.335 4.470 0.000 0.000 0.219 522 S C 1.962 176.571 174.600 0.014 0.000 1.031 522 S CA 0.332 58.540 58.200 0.013 0.000 0.984 522 S CB -0.417 62.798 63.200 0.024 0.000 0.874 522 S HN 0.485 nan 8.310 nan 0.000 0.451 523 L N 2.092 123.328 121.223 0.020 0.000 2.129 523 L HA -0.039 4.301 4.340 0.000 0.000 0.212 523 L C 2.570 179.437 176.870 -0.005 0.000 1.087 523 L CA 2.048 56.890 54.840 0.004 0.000 0.757 523 L CB -0.828 41.214 42.059 -0.028 0.000 0.896 523 L HN 0.460 nan 8.230 nan 0.000 0.434 524 E N -0.875 119.322 120.200 -0.005 0.000 2.250 524 E HA -0.149 4.201 4.350 0.000 0.000 0.192 524 E C 2.173 178.772 176.600 -0.003 0.000 0.986 524 E CA 0.761 57.158 56.400 -0.006 0.000 0.849 524 E CB -0.067 29.628 29.700 -0.008 0.000 0.797 524 E HN 0.358 nan 8.360 nan 0.000 0.482 525 K N 0.114 120.511 120.400 -0.006 0.000 2.057 525 K HA -0.177 4.143 4.320 0.000 0.000 0.206 525 K C 2.150 178.752 176.600 0.002 0.000 1.050 525 K CA 1.314 57.593 56.287 -0.014 0.000 0.935 525 K CB -0.020 32.465 32.500 -0.025 0.000 0.715 525 K HN 0.162 nan 8.250 nan 0.000 0.439 526 Q N 0.785 120.592 119.800 0.011 0.000 1.967 526 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 526 Q C 2.145 178.163 176.000 0.030 0.000 0.985 526 Q CA 1.987 57.804 55.803 0.025 0.000 0.839 526 Q CB -0.101 28.652 28.738 0.026 0.000 0.906 526 Q HN 0.252 nan 8.270 nan 0.000 0.423 527 K N -0.427 119.986 120.400 0.022 0.000 2.127 527 K HA -0.188 4.132 4.320 0.000 0.000 0.208 527 K C 1.800 178.419 176.600 0.031 0.000 1.047 527 K CA 1.665 57.966 56.287 0.023 0.000 0.927 527 K CB -0.407 32.100 32.500 0.013 0.000 0.716 527 K HN 0.296 nan 8.250 nan 0.000 0.450 528 G N 0.289 109.107 108.800 0.030 0.000 2.403 528 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 528 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 528 G C 1.449 176.391 174.900 0.069 0.000 1.154 528 G CA 0.594 45.718 45.100 0.041 0.000 0.784 528 G HN 0.202 nan 8.290 nan 0.000 0.538 529 V N 1.115 121.071 119.914 0.070 0.000 2.379 529 V HA -0.148 3.972 4.120 0.000 0.000 0.245 529 V C 3.161 179.320 176.094 0.108 0.000 1.044 529 V CA 2.303 64.671 62.300 0.114 0.000 1.036 529 V CB -0.742 31.146 31.823 0.108 0.000 0.664 529 V HN 0.379 nan 8.190 nan 0.000 0.453 530 T N -0.113 114.487 114.554 0.076 0.000 2.746 530 T HA -0.228 4.123 4.350 0.000 0.000 0.267 530 T C 1.684 176.422 174.700 0.064 0.000 1.039 530 T CA 1.971 64.108 62.100 0.062 0.000 1.142 530 T CB -0.526 68.369 68.868 0.044 0.000 0.866 530 T HN 0.537 nan 8.240 nan 0.000 0.444 531 N N 0.365 119.103 118.700 0.064 0.000 2.364 531 N HA 0.069 4.810 4.740 0.000 0.000 0.183 531 N C 1.614 177.184 175.510 0.101 0.000 1.022 531 N CA 0.382 53.469 53.050 0.063 0.000 0.883 531 N CB -0.136 38.383 38.487 0.053 0.000 0.965 531 N HN 0.303 nan 8.380 nan 0.000 0.438 532 L N -0.168 121.142 121.223 0.144 0.000 2.209 532 L HA -0.034 4.306 4.340 0.000 0.000 0.207 532 L C 1.942 178.943 176.870 0.219 0.000 1.094 532 L CA 0.241 55.220 54.840 0.231 0.000 0.790 532 L CB -0.053 42.145 42.059 0.232 0.000 0.932 532 L HN 0.241 nan 8.230 nan 0.000 0.447 533 L N 0.251 121.553 121.223 0.131 0.000 2.005 533 L HA -0.179 4.161 4.340 0.000 0.000 0.207 533 L C 2.295 179.213 176.870 0.081 0.000 1.072 533 L CA 1.745 56.640 54.840 0.092 0.000 0.744 533 L CB -0.288 41.807 42.059 0.061 0.000 0.895 533 L HN 0.060 nan 8.230 nan 0.000 0.433 534 I N -0.423 120.179 120.570 0.053 0.000 2.127 534 I HA -0.377 3.793 4.170 0.000 0.000 0.241 534 I C 2.587 178.702 176.117 -0.004 0.000 1.075 534 I CA 1.865 63.171 61.300 0.010 0.000 1.334 534 I CB -0.482 37.514 38.000 -0.007 0.000 1.040 534 I HN 0.322 nan 8.210 nan 0.000 0.405 535 K N 0.431 120.833 120.400 0.002 0.000 2.063 535 K HA -0.209 4.111 4.320 0.000 0.000 0.208 535 K C 1.772 178.221 176.600 -0.253 0.000 1.048 535 K CA 1.862 58.079 56.287 -0.117 0.000 0.928 535 K CB -0.101 32.341 32.500 -0.097 0.000 0.713 535 K HN 0.280 nan 8.250 nan 0.000 0.442 536 Y N -1.687 118.641 120.300 0.047 0.000 2.458 536 Y HA 0.223 4.773 4.550 0.000 0.000 0.256 536 Y C 1.681 177.655 175.900 0.124 0.000 1.159 536 Y CA 0.280 58.422 58.100 0.070 0.000 1.261 536 Y CB 1.449 39.925 38.460 0.026 0.000 1.119 536 Y HN 0.227 nan 8.280 nan 0.000 0.524 537 G N -1.461 107.463 108.800 0.206 0.000 2.512 537 G HA2 0.083 4.044 3.960 0.000 0.000 0.193 537 G HA3 0.083 4.044 3.960 0.000 0.000 0.193 537 G C 1.182 176.296 174.900 0.358 0.000 1.278 537 G CA 0.087 45.329 45.100 0.236 0.000 0.722 537 G HN 0.210 nan 8.290 nan 0.000 0.925 538 I N 0.531 121.184 120.570 0.137 0.000 2.628 538 I HA 0.146 4.316 4.170 0.000 0.000 0.255 538 I C 1.110 177.136 176.117 -0.151 0.000 1.119 538 I CA 0.180 61.479 61.300 -0.001 0.000 1.448 538 I CB 0.250 38.215 38.000 -0.058 0.000 1.133 538 I HN 0.070 nan 8.210 nan 0.000 0.438 539 E N 3.095 123.231 120.200 -0.106 0.000 2.415 539 E HA 0.074 4.424 4.350 0.000 0.000 0.263 539 E C -0.556 175.944 176.600 -0.167 0.000 0.995 539 E CA 0.164 56.471 56.400 -0.155 0.000 0.915 539 E CB 0.621 30.247 29.700 -0.123 0.000 0.951 539 E HN 0.229 nan 8.360 nan 0.000 0.449 540 R N 3.125 123.503 120.500 -0.203 0.000 2.892 540 R HA 0.561 4.901 4.340 0.000 0.000 0.265 540 R C -0.598 175.617 176.300 -0.142 0.000 1.025 540 R CA -0.797 55.191 56.100 -0.186 0.000 0.982 540 R CB 1.823 31.996 30.300 -0.212 0.000 1.185 540 R HN 0.321 nan 8.270 nan 0.000 0.484 541 K N 1.092 121.421 120.400 -0.118 0.000 2.508 541 K HA 0.410 4.730 4.320 0.000 0.000 0.260 541 K C -2.725 173.832 176.600 -0.070 0.000 0.949 541 K CA -2.067 54.167 56.287 -0.089 0.000 0.834 541 K CB 2.656 35.108 32.500 -0.079 0.000 1.365 541 K HN 0.399 nan 8.250 nan 0.000 0.437 542 P HA 0.010 nan 4.420 nan 0.000 0.276 542 P C -1.158 176.125 177.300 -0.028 0.000 1.230 542 P CA 0.153 63.232 63.100 -0.035 0.000 0.776 542 P CB 0.850 32.535 31.700 -0.025 0.000 0.888 543 D N 1.472 121.860 120.400 -0.020 0.000 2.299 543 D HA 0.086 4.727 4.640 0.000 0.000 0.243 543 D C 1.285 177.584 176.300 -0.002 0.000 0.982 543 D CA -0.406 53.586 54.000 -0.014 0.000 0.924 543 D CB 1.932 42.722 40.800 -0.015 0.000 1.238 543 D HN 0.262 nan 8.370 nan 0.000 0.484 544 S N 1.077 116.777 115.700 0.000 0.000 2.400 544 S HA -0.194 4.276 4.470 0.000 0.000 0.232 544 S C 1.515 176.119 174.600 0.008 0.000 1.025 544 S CA 2.099 60.303 58.200 0.007 0.000 0.993 544 S CB -0.366 62.838 63.200 0.007 0.000 0.808 544 S HN 0.670 nan 8.310 nan 0.000 0.478 545 T N -2.957 111.601 114.554 0.006 0.000 3.028 545 T HA 0.360 4.711 4.350 0.000 0.000 0.262 545 T C 0.878 175.594 174.700 0.028 0.000 0.916 545 T CA -0.520 61.582 62.100 0.003 0.000 0.873 545 T CB -0.142 68.722 68.868 -0.007 0.000 1.232 545 T HN 0.315 nan 8.240 nan 0.000 0.529 546 K N 1.969 122.391 120.400 0.036 0.000 2.446 546 K HA 0.512 4.832 4.320 0.000 0.000 0.203 546 K C 1.332 177.978 176.600 0.076 0.000 1.027 546 K CA 0.098 56.430 56.287 0.075 0.000 1.166 546 K CB 0.363 32.885 32.500 0.036 0.000 0.869 546 K HN 0.549 nan 8.250 nan 0.000 0.504 547 G N 1.168 109.991 108.800 0.038 0.000 2.601 547 G HA2 -0.289 3.671 3.960 0.000 0.000 0.261 547 G HA3 -0.289 3.671 3.960 0.000 0.000 0.261 547 G C -0.286 174.615 174.900 0.001 0.000 1.289 547 G CA -0.445 44.667 45.100 0.019 0.000 0.920 547 G HN 0.205 nan 8.290 nan 0.000 0.571 548 T N 1.695 116.242 114.554 -0.010 0.000 2.780 548 T HA 0.578 4.928 4.350 0.000 0.000 0.294 548 T C -0.004 174.659 174.700 -0.061 0.000 0.949 548 T CA 0.850 62.926 62.100 -0.041 0.000 1.074 548 T CB 0.567 69.406 68.868 -0.049 0.000 0.910 548 T HN 1.415 nan 8.240 nan 0.000 0.501 549 L N 0.798 121.962 121.223 -0.098 0.000 2.671 549 L HA 0.776 5.117 4.340 0.000 0.000 0.259 549 L C 0.174 176.920 176.870 -0.206 0.000 1.021 549 L CA -1.367 53.377 54.840 -0.161 0.000 0.871 549 L CB 0.661 42.620 42.059 -0.167 0.000 1.472 549 L HN 0.543 nan 8.230 nan 0.000 0.410 550 S N -0.515 114.990 115.700 -0.324 0.000 2.671 550 S HA 0.470 4.941 4.470 0.000 0.000 0.272 550 S C 0.406 174.830 174.600 -0.294 0.000 1.174 550 S CA -0.288 57.718 58.200 -0.323 0.000 1.004 550 S CB 0.538 63.463 63.200 -0.458 0.000 1.077 550 S HN 0.699 nan 8.310 nan 0.000 0.553 551 N N 0.755 119.353 118.700 -0.170 0.000 2.290 551 N HA 0.021 4.762 4.740 0.000 0.000 0.179 551 N C 1.774 177.282 175.510 -0.003 0.000 1.016 551 N CA 1.310 54.322 53.050 -0.064 0.000 0.871 551 N CB -0.432 38.065 38.487 0.016 0.000 0.987 551 N HN 0.889 nan 8.380 nan 0.000 0.431 552 W N 1.740 123.049 121.300 0.016 0.000 2.374 552 W HA -0.055 4.605 4.660 0.000 0.000 0.288 552 W C 1.271 177.797 176.519 0.012 0.000 1.218 552 W CA 0.362 57.721 57.345 0.023 0.000 1.245 552 W CB -0.979 28.501 29.460 0.035 0.000 1.126 552 W HN 0.102 nan 8.180 nan 0.000 0.545 553 Q N 1.165 120.585 119.800 -0.633 0.000 2.124 553 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 553 Q C 2.374 178.235 176.000 -0.231 0.000 0.977 553 Q CA 1.886 57.335 55.803 -0.590 0.000 0.850 553 Q CB -0.201 28.049 28.738 -0.813 0.000 0.901 553 Q HN 0.336 nan 8.270 nan 0.000 0.429 554 K N 0.566 120.864 120.400 -0.169 0.000 2.057 554 K HA -0.190 4.130 4.320 0.000 0.000 0.207 554 K C 2.106 178.691 176.600 -0.025 0.000 1.049 554 K CA 1.331 57.570 56.287 -0.080 0.000 0.931 554 K CB -0.088 32.379 32.500 -0.056 0.000 0.714 554 K HN 0.304 nan 8.250 nan 0.000 0.440 555 Q N 0.346 120.155 119.800 0.015 0.000 2.050 555 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 555 Q C 2.181 178.210 176.000 0.048 0.000 0.980 555 Q CA 1.516 57.349 55.803 0.050 0.000 0.840 555 Q CB -0.224 28.570 28.738 0.093 0.000 0.898 555 Q HN 0.190 nan 8.270 nan 0.000 0.424 556 M N 0.718 120.356 119.600 0.063 0.000 2.080 556 M HA -0.173 4.307 4.480 0.000 0.000 0.260 556 M C 1.741 178.037 176.300 -0.006 0.000 1.068 556 M CA 1.478 56.809 55.300 0.052 0.000 1.109 556 M CB -0.462 32.192 32.600 0.091 0.000 1.342 556 M HN 0.172 nan 8.290 nan 0.000 0.405 557 L N 0.640 121.844 121.223 -0.032 0.000 1.971 557 L HA -0.277 4.063 4.340 0.000 0.000 0.215 557 L C 2.062 178.932 176.870 -0.001 0.000 1.072 557 L CA 2.232 57.051 54.840 -0.036 0.000 0.758 557 L CB -1.257 40.774 42.059 -0.046 0.000 0.889 557 L HN 0.346 nan 8.230 nan 0.000 0.433 558 D N -1.154 119.253 120.400 0.012 0.000 2.104 558 D HA -0.173 4.467 4.640 0.000 0.000 0.194 558 D C 2.331 178.658 176.300 0.045 0.000 0.994 558 D CA 0.922 54.940 54.000 0.030 0.000 0.830 558 D CB -0.177 40.640 40.800 0.030 0.000 0.959 558 D HN 0.180 nan 8.370 nan 0.000 0.452 559 R N 0.384 120.909 120.500 0.042 0.000 2.083 559 R HA -0.062 4.278 4.340 0.000 0.000 0.237 559 R C 2.658 179.005 176.300 0.079 0.000 1.137 559 R CA 0.434 56.567 56.100 0.054 0.000 0.951 559 R CB -1.136 29.192 30.300 0.048 0.000 0.851 559 R HN 0.320 nan 8.270 nan 0.000 0.434 560 L N 1.108 122.359 121.223 0.046 0.000 2.012 560 L HA -0.216 4.124 4.340 0.000 0.000 0.210 560 L C 2.083 179.078 176.870 0.207 0.000 1.073 560 L CA 1.317 56.194 54.840 0.063 0.000 0.748 560 L CB -0.530 41.448 42.059 -0.136 0.000 0.891 560 L HN 0.195 nan 8.230 nan 0.000 0.431 561 N N -0.135 118.640 118.700 0.125 0.000 2.244 561 N HA -0.162 4.578 4.740 0.000 0.000 0.183 561 N C 1.723 177.310 175.510 0.129 0.000 1.016 561 N CA 1.101 54.222 53.050 0.119 0.000 0.866 561 N CB -0.054 38.479 38.487 0.076 0.000 0.980 561 N HN 0.464 nan 8.380 nan 0.000 0.430 562 E N 0.854 121.128 120.200 0.123 0.000 2.072 562 E HA -0.021 4.329 4.350 0.000 0.000 0.190 562 E C 2.018 178.715 176.600 0.162 0.000 0.982 562 E CA 0.880 57.355 56.400 0.126 0.000 0.803 562 E CB -0.068 29.688 29.700 0.093 0.000 0.755 562 E HN 0.299 nan 8.360 nan 0.000 0.453 563 A N 1.313 124.242 122.820 0.182 0.000 1.917 563 A HA -0.209 4.111 4.320 0.000 0.000 0.219 563 A C 2.560 180.262 177.584 0.196 0.000 1.182 563 A CA 2.041 54.207 52.037 0.216 0.000 0.633 563 A CB -0.976 18.216 19.000 0.321 0.000 0.819 563 A HN 0.249 nan 8.150 nan 0.000 0.448 564 V N -2.632 117.360 119.914 0.130 0.000 2.591 564 V HA -0.109 4.011 4.120 0.000 0.000 0.249 564 V C 1.999 178.138 176.094 0.074 0.000 1.053 564 V CA 2.037 64.305 62.300 -0.053 0.000 1.068 564 V CB -0.825 30.753 31.823 -0.409 0.000 0.689 564 V HN 0.462 nan 8.190 nan 0.000 0.462 565 K N -0.467 120.019 120.400 0.143 0.000 2.057 565 K HA -0.146 4.175 4.320 0.000 0.000 0.207 565 K C 2.129 178.824 176.600 0.159 0.000 1.049 565 K CA 2.015 58.398 56.287 0.161 0.000 0.931 565 K CB -0.486 32.104 32.500 0.150 0.000 0.714 565 K HN 0.566 nan 8.250 nan 0.000 0.440 566 Y N 1.692 122.032 120.300 0.066 0.000 2.315 566 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 566 Y C 2.310 178.246 175.900 0.060 0.000 1.154 566 Y CA 1.787 59.922 58.100 0.059 0.000 1.229 566 Y CB -0.249 38.248 38.460 0.062 0.000 0.980 566 Y HN 0.156 nan 8.280 nan 0.000 0.540 567 T N -3.851 110.786 114.554 0.138 0.000 3.129 567 T HA 0.319 4.669 4.350 0.000 0.000 0.251 567 T C 1.611 176.348 174.700 0.062 0.000 1.117 567 T CA 0.740 62.894 62.100 0.090 0.000 1.034 567 T CB -0.160 68.796 68.868 0.146 0.000 0.968 567 T HN 0.519 nan 8.240 nan 0.000 0.526 568 G N 0.231 109.065 108.800 0.056 0.000 2.253 568 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 568 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 568 G C -0.119 174.834 174.900 0.089 0.000 0.997 568 G CA -0.205 44.923 45.100 0.046 0.000 0.640 568 G HN 0.650 nan 8.290 nan 0.000 0.496 569 Y N 3.109 123.429 120.300 0.033 0.000 2.802 569 Y HA 0.309 4.859 4.550 0.000 0.000 0.333 569 Y C 1.804 177.706 175.900 0.003 0.000 1.244 569 Y CA 1.640 59.759 58.100 0.031 0.000 1.558 569 Y CB 0.963 39.406 38.460 -0.029 0.000 1.233 569 Y HN 0.325 nan 8.280 nan 0.000 0.547 570 T N 0.556 114.770 114.554 -0.567 0.000 3.054 570 T HA 0.196 4.546 4.350 0.000 0.000 0.255 570 T C 1.517 175.870 174.700 -0.579 0.000 1.035 570 T CA 0.291 62.133 62.100 -0.430 0.000 0.941 570 T CB -0.056 68.662 68.868 -0.250 0.000 1.026 570 T HN 0.716 nan 8.240 nan 0.000 0.533 571 G N 0.235 108.292 108.800 -1.238 0.000 2.880 571 G HA2 0.523 4.483 3.960 0.000 0.000 0.209 571 G HA3 0.523 4.483 3.960 0.000 0.000 0.209 571 G C 0.922 175.726 174.900 -0.160 0.000 1.157 571 G CA 0.133 44.835 45.100 -0.664 0.000 0.779 571 G HN 1.059 nan 8.290 nan 0.000 0.539 572 G N -0.095 108.700 108.800 -0.009 0.000 2.358 572 G HA2 -0.134 3.827 3.960 0.000 0.000 0.198 572 G HA3 -0.134 3.827 3.960 0.000 0.000 0.198 572 G C -1.284 173.795 174.900 0.298 0.000 1.220 572 G CA -0.256 44.932 45.100 0.147 0.000 1.187 572 G HN 0.158 nan 8.290 nan 0.000 0.544 573 D N -0.215 120.283 120.400 0.163 0.000 2.344 573 D HA 0.492 5.132 4.640 0.000 0.000 0.244 573 D C 0.910 177.211 176.300 0.000 0.000 1.134 573 D CA 0.151 54.203 54.000 0.088 0.000 0.930 573 D CB 1.955 42.782 40.800 0.045 0.000 1.175 573 D HN 0.288 nan 8.370 nan 0.000 0.437 574 V N 1.012 120.846 119.914 -0.133 0.000 3.562 574 V HA 0.038 4.159 4.120 0.000 0.000 0.270 574 V C 0.011 175.992 176.094 -0.188 0.000 1.418 574 V CA 0.286 62.373 62.300 -0.356 0.000 1.033 574 V CB 1.131 32.567 31.823 -0.646 0.000 0.820 574 V HN 0.253 nan 8.190 nan 0.000 0.441 575 V N 1.863 121.759 119.914 -0.030 0.000 2.407 575 V HA 0.472 4.593 4.120 0.000 0.000 0.291 575 V C 0.110 176.173 176.094 -0.053 0.000 1.018 575 V CA -0.430 61.876 62.300 0.009 0.000 0.842 575 V CB 1.611 33.478 31.823 0.074 0.000 0.996 575 V HN 0.372 nan 8.190 nan 0.000 0.426 576 N N 3.432 122.065 118.700 -0.112 0.000 2.187 576 N HA 0.175 4.916 4.740 0.000 0.000 0.212 576 N C -0.075 175.453 175.510 0.031 0.000 1.152 576 N CA 0.096 53.135 53.050 -0.019 0.000 0.872 576 N CB 0.729 39.267 38.487 0.085 0.000 1.025 576 N HN 1.001 nan 8.380 nan 0.000 0.514 577 H N -3.812 115.273 119.070 0.025 0.000 2.876 577 H HA 0.492 5.048 4.556 0.000 0.000 0.284 577 H C 0.280 175.600 175.328 -0.014 0.000 1.445 577 H CA -0.888 55.164 56.048 0.006 0.000 1.141 577 H CB -0.013 29.763 29.762 0.022 0.000 1.816 577 H HN -0.097 nan 8.280 nan 0.000 0.511 578 G N -0.330 108.565 108.800 0.159 0.000 2.661 578 G HA2 0.360 4.320 3.960 0.000 0.000 0.272 578 G HA3 0.360 4.320 3.960 0.000 0.000 0.272 578 G C 0.196 175.140 174.900 0.073 0.000 1.296 578 G CA -0.004 45.119 45.100 0.039 0.000 0.998 578 G HN 1.011 nan 8.290 nan 0.000 0.553 579 T N -2.823 111.707 114.554 -0.041 0.000 2.816 579 T HA 0.242 4.592 4.350 0.000 0.000 0.282 579 T C 1.158 175.830 174.700 -0.047 0.000 0.993 579 T CA 0.227 62.285 62.100 -0.069 0.000 0.994 579 T CB 1.460 70.211 68.868 -0.195 0.000 1.025 579 T HN 0.478 nan 8.240 nan 0.000 0.529 580 E N 0.060 120.211 120.200 -0.081 0.000 2.333 580 E HA -0.125 4.226 4.350 0.000 0.000 0.198 580 E C 1.884 178.370 176.600 -0.190 0.000 1.007 580 E CA 1.066 57.422 56.400 -0.073 0.000 0.845 580 E CB -0.336 29.341 29.700 -0.038 0.000 0.766 580 E HN 0.582 nan 8.360 nan 0.000 0.507 581 Q N 0.059 119.664 119.800 -0.324 0.000 2.472 581 Q HA -0.035 4.305 4.340 0.000 0.000 0.208 581 Q C 0.310 176.207 176.000 -0.171 0.000 0.958 581 Q CA 0.744 56.321 55.803 -0.377 0.000 0.932 581 Q CB 0.353 28.721 28.738 -0.618 0.000 1.007 581 Q HN 0.402 nan 8.270 nan 0.000 0.508 582 D N -0.087 120.259 120.400 -0.090 0.000 2.431 582 D HA -0.003 4.638 4.640 0.000 0.000 0.213 582 D C -0.043 176.232 176.300 -0.042 0.000 1.130 582 D CA -0.049 53.922 54.000 -0.047 0.000 0.834 582 D CB 0.178 40.963 40.800 -0.026 0.000 0.985 582 D HN 0.053 nan 8.370 nan 0.000 0.504 583 N N 1.778 120.456 118.700 -0.036 0.000 3.034 583 N HA 0.012 4.752 4.740 0.000 0.000 0.265 583 N C 0.764 176.268 175.510 -0.010 0.000 1.166 583 N CA 0.133 53.187 53.050 0.007 0.000 1.081 583 N CB 0.228 38.743 38.487 0.046 0.000 1.378 583 N HN 0.052 nan 8.380 nan 0.000 0.520 584 E N 0.580 120.756 120.200 -0.041 0.000 2.230 584 E HA -0.049 4.301 4.350 0.000 0.000 0.192 584 E C 0.771 177.305 176.600 -0.110 0.000 0.987 584 E CA 0.533 56.894 56.400 -0.064 0.000 0.841 584 E CB 0.420 30.077 29.700 -0.072 0.000 0.783 584 E HN 0.621 nan 8.360 nan 0.000 0.481 585 E N -0.006 120.090 120.200 -0.173 0.000 2.060 585 E HA -0.018 4.332 4.350 0.000 0.000 0.189 585 E C 0.053 176.169 176.600 -0.807 0.000 0.974 585 E CA 0.669 56.781 56.400 -0.480 0.000 0.808 585 E CB 0.301 29.686 29.700 -0.526 0.000 0.768 585 E HN 0.139 nan 8.360 nan 0.000 0.453 586 F N 1.172 121.114 119.950 -0.012 0.000 2.597 586 F HA 0.272 4.800 4.527 0.000 0.000 0.336 586 F C -2.272 173.531 175.800 0.005 0.000 1.432 586 F CA -2.206 55.785 58.000 -0.015 0.000 1.120 586 F CB 0.863 39.831 39.000 -0.054 0.000 1.253 586 F HN -0.147 nan 8.300 nan 0.000 0.546 587 P HA -0.009 nan 4.420 nan 0.000 0.265 587 P C -0.190 177.175 177.300 0.109 0.000 1.193 587 P CA 0.386 63.566 63.100 0.133 0.000 0.765 587 P CB 1.282 33.087 31.700 0.175 0.000 0.823 588 E N 2.189 122.463 120.200 0.124 0.000 2.212 588 E HA 0.333 4.683 4.350 0.000 0.000 0.270 588 E C -0.242 176.368 176.600 0.016 0.000 0.956 588 E CA -0.756 55.691 56.400 0.077 0.000 0.825 588 E CB 2.018 31.791 29.700 0.123 0.000 1.167 588 E HN 0.404 nan 8.360 nan 0.000 0.400 589 K N 2.644 122.973 120.400 -0.118 0.000 2.616 589 K HA 0.201 4.522 4.320 0.000 0.000 0.241 589 K C -1.264 175.238 176.600 -0.164 0.000 0.961 589 K CA -0.440 55.620 56.287 -0.379 0.000 0.942 589 K CB 0.670 32.736 32.500 -0.723 0.000 1.153 589 K HN 0.311 nan 8.250 nan 0.000 0.452 590 D N 2.913 123.345 120.400 0.052 0.000 2.175 590 D HA 0.104 4.744 4.640 0.000 0.000 0.248 590 D C 0.518 176.910 176.300 0.152 0.000 1.047 590 D CA -0.486 53.574 54.000 0.099 0.000 0.883 590 D CB 1.572 42.448 40.800 0.127 0.000 1.180 590 D HN 0.500 nan 8.370 nan 0.000 0.438 591 N N 0.831 119.587 118.700 0.092 0.000 2.171 591 N HA -0.085 4.656 4.740 0.000 0.000 0.184 591 N C -0.115 175.445 175.510 0.083 0.000 1.021 591 N CA 0.939 54.052 53.050 0.105 0.000 0.854 591 N CB 0.377 38.898 38.487 0.058 0.000 0.994 591 N HN 0.562 nan 8.380 nan 0.000 0.426 592 E N 0.720 120.949 120.200 0.047 0.000 2.158 592 E HA 0.362 4.712 4.350 0.000 0.000 0.271 592 E C -0.537 176.052 176.600 -0.018 0.000 0.911 592 E CA -0.538 55.869 56.400 0.011 0.000 0.767 592 E CB 2.143 31.853 29.700 0.016 0.000 1.120 592 E HN -0.041 nan 8.360 nan 0.000 0.405 593 I N 2.912 123.429 120.570 -0.089 0.000 2.377 593 I HA 0.259 4.430 4.170 0.000 0.000 0.293 593 I C -0.465 175.641 176.117 -0.019 0.000 0.987 593 I CA -0.938 60.282 61.300 -0.133 0.000 1.185 593 I CB 0.598 38.359 38.000 -0.398 0.000 1.341 593 I HN 0.536 nan 8.210 nan 0.000 0.455 594 F N 7.742 127.654 119.950 -0.063 0.000 2.404 594 F HA 0.535 5.063 4.527 0.000 0.000 0.358 594 F C -0.217 175.596 175.800 0.022 0.000 1.120 594 F CA -0.581 57.397 58.000 -0.037 0.000 1.144 594 F CB 0.471 39.454 39.000 -0.028 0.000 1.133 594 F HN 0.235 nan 8.300 nan 0.000 0.495 595 I N 7.569 127.801 120.570 -0.564 0.000 2.441 595 I HA 0.378 4.548 4.170 0.000 0.000 0.295 595 I C -0.579 175.240 176.117 -0.496 0.000 0.994 595 I CA -0.838 60.194 61.300 -0.447 0.000 1.144 595 I CB 2.010 39.767 38.000 -0.404 0.000 1.314 595 I HN 0.423 nan 8.210 nan 0.000 0.445 596 I N 5.578 126.018 120.570 -0.218 0.000 2.411 596 I HA 0.196 4.367 4.170 0.000 0.000 0.284 596 I C -0.430 175.685 176.117 -0.003 0.000 1.012 596 I CA -0.737 60.547 61.300 -0.027 0.000 1.119 596 I CB 1.326 39.395 38.000 0.115 0.000 1.261 596 I HN 0.629 nan 8.210 nan 0.000 0.448 597 N N 8.052 126.733 118.700 -0.033 0.000 2.445 597 N HA 0.307 5.048 4.740 0.000 0.000 0.264 597 N C -1.959 173.352 175.510 -0.331 0.000 1.227 597 N CA -2.099 50.757 53.050 -0.322 0.000 0.963 597 N CB 0.028 38.389 38.487 -0.211 0.000 1.188 597 N HN 0.228 nan 8.380 nan 0.000 0.491 598 P HA -0.127 nan 4.420 nan 0.000 0.226 598 P C -0.186 177.038 177.300 -0.127 0.000 1.146 598 P CA 1.278 64.227 63.100 -0.252 0.000 0.773 598 P CB 0.192 31.758 31.700 -0.224 0.000 0.772 599 E N -1.032 119.093 120.200 -0.126 0.000 2.463 599 E HA 0.293 4.643 4.350 0.000 0.000 0.193 599 E C 1.417 177.984 176.600 -0.055 0.000 1.041 599 E CA 0.455 56.815 56.400 -0.067 0.000 0.879 599 E CB -0.737 28.930 29.700 -0.054 0.000 0.997 599 E HN 0.190 nan 8.360 nan 0.000 0.478 600 G N 1.072 109.845 108.800 -0.044 0.000 2.147 600 G HA2 -0.327 3.634 3.960 0.000 0.000 0.244 600 G HA3 -0.327 3.634 3.960 0.000 0.000 0.244 600 G C -0.155 174.688 174.900 -0.096 0.000 1.005 600 G CA 0.185 45.271 45.100 -0.022 0.000 0.713 600 G HN 0.326 nan 8.290 nan 0.000 0.515 601 E N -0.818 119.347 120.200 -0.059 0.000 2.283 601 E HA 0.623 4.973 4.350 0.000 0.000 0.267 601 E C -0.283 176.392 176.600 0.124 0.000 1.045 601 E CA -0.753 55.596 56.400 -0.085 0.000 0.884 601 E CB 1.026 30.714 29.700 -0.022 0.000 1.106 601 E HN 0.265 nan 8.360 nan 0.000 0.408 602 F N 2.107 122.051 119.950 -0.009 0.000 2.411 602 F HA 0.377 4.904 4.527 0.000 0.000 0.352 602 F C 0.027 175.795 175.800 -0.052 0.000 1.123 602 F CA -1.044 56.922 58.000 -0.058 0.000 1.044 602 F CB 0.867 39.956 39.000 0.148 0.000 1.135 602 F HN 0.078 nan 8.300 nan 0.000 0.461 603 I N 4.527 125.096 120.570 -0.001 0.000 2.785 603 I HA 0.509 4.679 4.170 0.000 0.000 0.302 603 I C -0.862 175.198 176.117 -0.096 0.000 1.069 603 I CA -1.161 60.114 61.300 -0.043 0.000 1.045 603 I CB 2.116 40.027 38.000 -0.148 0.000 1.236 603 I HN 0.516 nan 8.210 nan 0.000 0.429 604 L N 4.115 125.319 121.223 -0.032 0.000 2.528 604 L HA 0.466 4.806 4.340 0.000 0.000 0.267 604 L C 0.046 176.883 176.870 -0.056 0.000 0.961 604 L CA -0.086 54.757 54.840 0.004 0.000 0.866 604 L CB 1.748 43.883 42.059 0.128 0.000 1.248 604 L HN 0.851 nan 8.230 nan 0.000 0.404 605 T N 0.400 114.881 114.554 -0.123 0.000 2.899 605 T HA 0.348 4.699 4.350 0.000 0.000 0.295 605 T C 0.786 175.462 174.700 -0.040 0.000 1.033 605 T CA -0.663 61.375 62.100 -0.103 0.000 1.084 605 T CB 1.296 70.067 68.868 -0.162 0.000 0.979 605 T HN 0.607 nan 8.240 nan 0.000 0.532 606 K N 1.513 121.902 120.400 -0.018 0.000 2.166 606 K HA 0.105 4.425 4.320 0.000 0.000 0.201 606 K C 0.847 177.460 176.600 0.022 0.000 1.052 606 K CA 0.668 56.958 56.287 0.005 0.000 0.969 606 K CB -0.171 32.334 32.500 0.009 0.000 0.761 606 K HN 0.889 nan 8.250 nan 0.000 0.459 607 N N -1.499 117.217 118.700 0.026 0.000 2.494 607 N HA -0.018 4.722 4.740 0.000 0.000 0.270 607 N C 0.242 175.823 175.510 0.117 0.000 1.285 607 N CA -0.665 52.432 53.050 0.078 0.000 0.812 607 N CB 0.798 39.325 38.487 0.068 0.000 1.557 607 N HN 0.010 nan 8.380 nan 0.000 0.487 608 W N 1.379 122.654 121.300 -0.041 0.000 2.275 608 W HA -0.311 4.350 4.660 0.000 0.000 0.321 608 W C 0.790 177.271 176.519 -0.063 0.000 1.269 608 W CA 2.424 59.751 57.345 -0.030 0.000 1.274 608 W CB 0.187 29.636 29.460 -0.018 0.000 1.141 608 W HN 0.704 nan 8.180 nan 0.000 0.493 609 E N -0.302 119.926 120.200 0.047 0.000 2.077 609 E HA -0.271 4.080 4.350 0.000 0.000 0.193 609 E C 2.127 178.619 176.600 -0.180 0.000 0.989 609 E CA 1.948 58.283 56.400 -0.109 0.000 0.800 609 E CB -1.044 28.638 29.700 -0.031 0.000 0.746 609 E HN 0.326 nan 8.360 nan 0.000 0.452 610 M N 0.085 119.623 119.600 -0.103 0.000 2.159 610 M HA -0.164 4.316 4.480 0.000 0.000 0.263 610 M C 1.534 177.754 176.300 -0.132 0.000 1.063 610 M CA 1.466 56.711 55.300 -0.091 0.000 1.110 610 M CB -0.064 32.511 32.600 -0.042 0.000 1.374 610 M HN 0.073 nan 8.290 nan 0.000 0.411 611 T N -0.002 114.426 114.554 -0.209 0.000 2.788 611 T HA -0.068 4.283 4.350 0.000 0.000 0.268 611 T C 1.576 176.094 174.700 -0.302 0.000 1.044 611 T CA 1.422 63.367 62.100 -0.259 0.000 1.139 611 T CB -0.669 67.980 68.868 -0.366 0.000 0.867 611 T HN 0.682 nan 8.240 nan 0.000 0.454 612 G N 1.294 109.773 108.800 -0.535 0.000 2.403 612 G HA2 -0.146 3.815 3.960 0.000 0.000 0.216 612 G HA3 -0.146 3.815 3.960 0.000 0.000 0.216 612 G C 1.719 176.359 174.900 -0.434 0.000 1.154 612 G CA 0.152 44.800 45.100 -0.755 0.000 0.784 612 G HN 0.402 nan 8.290 nan 0.000 0.538 613 R N -0.721 119.613 120.500 -0.277 0.000 2.073 613 R HA -0.006 4.335 4.340 0.000 0.000 0.234 613 R C 2.271 178.496 176.300 -0.126 0.000 1.134 613 R CA 1.295 57.286 56.100 -0.180 0.000 0.952 613 R CB -0.647 29.584 30.300 -0.115 0.000 0.850 613 R HN 0.385 nan 8.270 nan 0.000 0.433 614 F N 1.638 121.461 119.950 -0.213 0.000 2.043 614 F HA -0.242 4.285 4.527 0.000 0.000 0.297 614 F C 2.143 177.793 175.800 -0.251 0.000 1.121 614 F CA 1.668 59.553 58.000 -0.192 0.000 1.199 614 F CB -0.229 38.671 39.000 -0.168 0.000 0.968 614 F HN -0.101 nan 8.300 nan 0.000 0.478 615 I N 0.155 120.750 120.570 0.043 0.000 2.315 615 I HA -0.321 3.849 4.170 0.000 0.000 0.251 615 I C 2.430 178.373 176.117 -0.290 0.000 1.125 615 I CA 1.894 63.087 61.300 -0.178 0.000 1.392 615 I CB -0.602 37.303 38.000 -0.159 0.000 1.065 615 I HN 0.384 nan 8.210 nan 0.000 0.424 616 E N 1.167 121.222 120.200 -0.242 0.000 2.046 616 E HA -0.242 4.108 4.350 0.000 0.000 0.190 616 E C 2.276 178.757 176.600 -0.199 0.000 0.982 616 E CA 0.946 57.224 56.400 -0.202 0.000 0.800 616 E CB 0.067 29.647 29.700 -0.201 0.000 0.756 616 E HN 0.156 nan 8.360 nan 0.000 0.449 617 K N 0.263 120.518 120.400 -0.241 0.000 2.217 617 K HA -0.072 4.249 4.320 0.000 0.000 0.202 617 K C 0.691 177.119 176.600 -0.287 0.000 1.051 617 K CA 1.116 57.262 56.287 -0.234 0.000 0.952 617 K CB 0.100 32.460 32.500 -0.233 0.000 0.736 617 K HN 0.116 nan 8.250 nan 0.000 0.453 618 N N -0.875 117.554 118.700 -0.452 0.000 2.181 618 N HA 0.218 4.958 4.740 0.000 0.000 0.207 618 N C 1.077 176.319 175.510 -0.448 0.000 1.182 618 N CA 0.098 52.873 53.050 -0.457 0.000 0.893 618 N CB 0.857 38.892 38.487 -0.753 0.000 1.032 618 N HN 0.090 nan 8.380 nan 0.000 0.513 619 I N -1.731 118.568 120.570 -0.451 0.000 3.809 619 I HA 0.021 4.191 4.170 0.000 0.000 0.245 619 I C 1.694 177.750 176.117 -0.102 0.000 1.119 619 I CA 0.262 61.316 61.300 -0.410 0.000 1.597 619 I CB -0.298 37.311 38.000 -0.652 0.000 1.605 619 I HN -0.113 nan 8.210 nan 0.000 0.441 620 T N 0.428 114.891 114.554 -0.152 0.000 2.996 620 T HA -0.065 4.286 4.350 0.000 0.000 0.271 620 T C 1.109 175.828 174.700 0.032 0.000 1.126 620 T CA 1.531 63.631 62.100 -0.001 0.000 1.103 620 T CB -0.383 68.493 68.868 0.014 0.000 0.870 620 T HN 0.521 nan 8.240 nan 0.000 0.528 621 G N 0.094 108.889 108.800 -0.009 0.000 4.250 621 G HA2 0.414 4.374 3.960 0.000 0.000 0.295 621 G HA3 0.414 4.374 3.960 0.000 0.000 0.295 621 G C 0.225 175.139 174.900 0.025 0.000 1.081 621 G CA -0.399 44.706 45.100 0.007 0.000 0.854 621 G HN 0.298 nan 8.290 nan 0.000 0.524 622 K N 1.115 121.564 120.400 0.082 0.000 3.307 622 K HA 0.201 4.521 4.320 0.000 0.000 0.188 622 K C -0.153 176.556 176.600 0.180 0.000 1.063 622 K CA -0.418 55.952 56.287 0.137 0.000 0.949 622 K CB 0.117 32.719 32.500 0.170 0.000 0.707 622 K HN 0.013 nan 8.250 nan 0.000 0.441 623 D N 0.802 121.246 120.400 0.074 0.000 2.705 623 D HA -0.254 4.386 4.640 0.000 0.000 0.240 623 D C -1.143 175.026 176.300 -0.218 0.000 1.137 623 D CA 1.283 55.249 54.000 -0.058 0.000 0.677 623 D CB -0.896 39.823 40.800 -0.135 0.000 1.049 623 D HN 0.316 nan 8.370 nan 0.000 0.427 624 Y N -0.870 119.448 120.300 0.030 0.000 2.492 624 Y HA 0.409 4.960 4.550 0.000 0.000 0.346 624 Y C 0.237 176.175 175.900 0.063 0.000 0.997 624 Y CA -1.258 56.868 58.100 0.045 0.000 1.025 624 Y CB 1.403 39.910 38.460 0.079 0.000 1.263 624 Y HN -0.004 nan 8.280 nan 0.000 0.454 625 L N 4.262 125.589 121.223 0.174 0.000 2.410 625 L HA 0.302 4.642 4.340 0.000 0.000 0.273 625 L C -1.534 175.505 176.870 0.282 0.000 1.144 625 L CA -0.039 54.883 54.840 0.138 0.000 0.863 625 L CB -0.426 41.609 42.059 -0.040 0.000 1.140 625 L HN 0.618 nan 8.230 nan 0.000 0.463 626 Y N 5.030 125.422 120.300 0.153 0.000 2.558 626 Y HA 0.556 5.106 4.550 0.000 0.000 0.333 626 Y C -1.585 174.417 175.900 0.171 0.000 1.125 626 Y CA -0.977 57.196 58.100 0.121 0.000 1.039 626 Y CB 1.479 39.991 38.460 0.087 0.000 1.331 626 Y HN 0.602 nan 8.280 nan 0.000 0.456 627 Y N 3.674 123.627 120.300 -0.579 0.000 2.482 627 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 627 Y C -1.848 173.705 175.900 -0.578 0.000 1.091 627 Y CA -2.044 55.815 58.100 -0.402 0.000 1.027 627 Y CB 0.635 38.897 38.460 -0.329 0.000 1.306 627 Y HN 0.509 nan 8.280 nan 0.000 0.446 628 F N 0.552 120.361 119.950 -0.235 0.000 2.432 628 F HA 0.569 5.096 4.527 0.000 0.000 0.329 628 F C 0.119 175.594 175.800 -0.542 0.000 1.076 628 F CA -1.782 55.899 58.000 -0.531 0.000 1.018 628 F CB 0.851 39.462 39.000 -0.649 0.000 1.201 628 F HN 0.762 nan 8.300 nan 0.000 0.489 629 N N 1.958 120.291 118.700 -0.611 0.000 2.131 629 N HA -0.089 4.651 4.740 0.000 0.000 0.276 629 N C 0.908 176.219 175.510 -0.331 0.000 1.295 629 N CA 0.222 52.856 53.050 -0.694 0.000 0.818 629 N CB 0.520 38.129 38.487 -1.464 0.000 1.049 629 N HN 0.664 nan 8.380 nan 0.000 0.484 630 R N 1.354 121.745 120.500 -0.182 0.000 2.237 630 R HA -0.068 4.273 4.340 0.000 0.000 0.219 630 R C 1.412 177.736 176.300 0.040 0.000 1.080 630 R CA 0.796 56.864 56.100 -0.054 0.000 0.995 630 R CB 0.028 30.276 30.300 -0.085 0.000 0.875 630 R HN 0.465 nan 8.270 nan 0.000 0.462 631 S N -0.339 115.362 115.700 0.003 0.000 2.461 631 S HA 0.042 4.512 4.470 0.000 0.000 0.228 631 S C 0.272 175.028 174.600 0.261 0.000 1.005 631 S CA 0.067 58.330 58.200 0.105 0.000 0.942 631 S CB 0.033 63.280 63.200 0.078 0.000 0.776 631 S HN 0.257 nan 8.310 nan 0.000 0.514 632 Y N 2.127 122.481 120.300 0.090 0.000 2.757 632 Y HA -0.076 4.474 4.550 0.000 0.000 0.344 632 Y C 1.189 177.119 175.900 0.050 0.000 1.263 632 Y CA -0.028 58.089 58.100 0.029 0.000 1.493 632 Y CB -0.068 38.361 38.460 -0.051 0.000 1.342 632 Y HN 0.329 nan 8.280 nan 0.000 0.627 633 N N 0.884 119.633 118.700 0.082 0.000 2.741 633 N HA -0.223 4.517 4.740 0.000 0.000 0.250 633 N C -1.074 174.608 175.510 0.286 0.000 1.115 633 N CA 0.668 53.771 53.050 0.089 0.000 0.724 633 N CB -0.599 37.991 38.487 0.172 0.000 1.090 633 N HN 0.520 nan 8.380 nan 0.000 0.558 634 K N -0.164 120.412 120.400 0.293 0.000 2.466 634 K HA 0.558 4.878 4.320 0.000 0.000 0.277 634 K C -0.846 175.965 176.600 0.351 0.000 1.039 634 K CA -0.790 55.681 56.287 0.306 0.000 0.904 634 K CB 1.579 34.189 32.500 0.183 0.000 1.506 634 K HN -0.076 nan 8.250 nan 0.000 0.441 635 I N 2.366 123.056 120.570 0.201 0.000 2.307 635 I HA 0.194 4.364 4.170 0.000 0.000 0.287 635 I C 0.137 176.295 176.117 0.068 0.000 1.054 635 I CA -0.535 60.851 61.300 0.143 0.000 1.218 635 I CB 1.162 39.194 38.000 0.054 0.000 1.398 635 I HN 0.628 nan 8.210 nan 0.000 0.475 636 A N 8.670 131.525 122.820 0.057 0.000 2.587 636 A HA 0.123 4.443 4.320 0.000 0.000 0.235 636 A C -1.656 175.878 177.584 -0.084 0.000 1.044 636 A CA -0.551 51.471 52.037 -0.025 0.000 0.754 636 A CB -0.186 18.788 19.000 -0.044 0.000 0.968 636 A HN 0.524 nan 8.150 nan 0.000 0.509 637 P HA -0.066 nan 4.420 nan 0.000 0.215 637 P C 1.777 178.944 177.300 -0.223 0.000 1.157 637 P CA 1.647 64.661 63.100 -0.143 0.000 0.859 637 P CB 0.048 31.666 31.700 -0.136 0.000 0.786 638 G N 0.884 109.382 108.800 -0.503 0.000 2.552 638 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 638 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 638 G C 1.111 175.865 174.900 -0.244 0.000 1.240 638 G CA 1.236 45.800 45.100 -0.894 0.000 0.796 638 G HN 0.482 nan 8.290 nan 0.000 0.568 639 N N -0.978 117.624 118.700 -0.164 0.000 2.230 639 N HA 0.074 4.814 4.740 0.000 0.000 0.202 639 N C 0.174 175.708 175.510 0.040 0.000 1.119 639 N CA 0.090 53.208 53.050 0.113 0.000 0.851 639 N CB 0.307 38.935 38.487 0.235 0.000 0.990 639 N HN -0.040 nan 8.380 nan 0.000 0.497 640 K N -0.814 119.579 120.400 -0.011 0.000 3.130 640 K HA -0.195 4.126 4.320 0.000 0.000 0.282 640 K C -0.030 176.594 176.600 0.040 0.000 1.145 640 K CA 0.832 57.125 56.287 0.010 0.000 0.831 640 K CB -2.438 30.072 32.500 0.016 0.000 1.226 640 K HN 0.566 nan 8.250 nan 0.000 0.478 641 A N 0.561 123.403 122.820 0.037 0.000 2.445 641 A HA 0.314 4.634 4.320 0.000 0.000 0.242 641 A C -0.178 177.475 177.584 0.115 0.000 1.075 641 A CA 0.105 52.172 52.037 0.049 0.000 0.777 641 A CB 0.074 19.083 19.000 0.015 0.000 1.013 641 A HN 0.328 nan 8.150 nan 0.000 0.493 642 Y N 2.831 123.107 120.300 -0.040 0.000 2.787 642 Y HA 0.527 5.078 4.550 0.001 0.000 0.352 642 Y C -0.919 174.943 175.900 -0.064 0.000 1.027 642 Y CA -1.090 56.995 58.100 -0.025 0.000 1.219 642 Y CB 0.141 38.591 38.460 -0.017 0.000 1.110 642 Y HN 0.491 nan 8.280 nan 0.000 0.614 643 I N 4.571 124.908 120.570 -0.390 0.000 2.352 643 I HA 0.169 4.339 4.170 0.000 0.000 0.290 643 I C 0.113 175.938 176.117 -0.488 0.000 1.036 643 I CA 0.023 61.017 61.300 -0.511 0.000 1.336 643 I CB 0.698 38.323 38.000 -0.625 0.000 1.407 643 I HN 0.446 nan 8.210 nan 0.000 0.497 644 E N 5.831 125.816 120.200 -0.358 0.000 2.349 644 E HA 0.273 4.623 4.350 0.000 0.000 0.265 644 E C -1.061 175.659 176.600 0.200 0.000 1.064 644 E CA -0.423 55.887 56.400 -0.150 0.000 0.886 644 E CB 1.931 31.566 29.700 -0.109 0.000 1.036 644 E HN 0.532 nan 8.360 nan 0.000 0.413 645 W N 1.400 122.623 121.300 -0.128 0.000 3.479 645 W HA 0.088 4.749 4.660 0.000 0.000 0.304 645 W C -1.136 175.264 176.519 -0.199 0.000 1.243 645 W CA -0.593 56.645 57.345 -0.177 0.000 1.202 645 W CB 2.019 31.300 29.460 -0.298 0.000 1.346 645 W HN 0.405 nan 8.180 nan 0.000 0.539 646 T N 2.178 116.502 114.554 -0.382 0.000 2.769 646 T HA 0.064 4.414 4.350 0.000 0.000 0.293 646 T C -0.482 174.244 174.700 0.044 0.000 0.931 646 T CA 0.057 62.053 62.100 -0.173 0.000 1.139 646 T CB 1.077 69.794 68.868 -0.251 0.000 0.881 646 T HN 0.238 nan 8.240 nan 0.000 0.532 647 D N 4.022 124.510 120.400 0.146 0.000 2.453 647 D HA 0.271 4.911 4.640 0.000 0.000 0.238 647 D C -1.188 175.238 176.300 0.209 0.000 1.088 647 D CA -2.597 51.585 54.000 0.303 0.000 0.854 647 D CB 1.783 42.805 40.800 0.370 0.000 1.076 647 D HN 0.167 nan 8.370 nan 0.000 0.533 648 P HA -0.142 nan 4.420 nan 0.000 0.216 648 P C 1.841 179.218 177.300 0.130 0.000 1.150 648 P CA 0.723 63.904 63.100 0.136 0.000 0.837 648 P CB 0.558 32.334 31.700 0.127 0.000 0.786 649 I N -0.197 120.463 120.570 0.150 0.000 2.315 649 I HA -0.223 3.947 4.170 0.000 0.000 0.251 649 I C 2.166 178.354 176.117 0.118 0.000 1.125 649 I CA 1.786 63.160 61.300 0.124 0.000 1.392 649 I CB -1.086 36.989 38.000 0.124 0.000 1.065 649 I HN 0.032 nan 8.210 nan 0.000 0.424 650 T N 0.394 115.030 114.554 0.135 0.000 2.942 650 T HA -0.081 4.269 4.350 0.000 0.000 0.265 650 T C 1.801 176.565 174.700 0.106 0.000 1.062 650 T CA 0.831 63.007 62.100 0.126 0.000 1.139 650 T CB -0.047 68.904 68.868 0.140 0.000 0.883 650 T HN 0.343 nan 8.240 nan 0.000 0.468 651 K N 1.694 122.151 120.400 0.095 0.000 2.113 651 K HA -0.025 4.295 4.320 0.000 0.000 0.208 651 K C 2.433 179.075 176.600 0.069 0.000 1.047 651 K CA 1.384 57.716 56.287 0.075 0.000 0.928 651 K CB -0.206 32.332 32.500 0.063 0.000 0.716 651 K HN 0.282 nan 8.250 nan 0.000 0.446 652 A N 1.407 124.270 122.820 0.073 0.000 2.123 652 A HA -0.076 4.245 4.320 0.000 0.000 0.214 652 A C 1.950 179.568 177.584 0.057 0.000 1.152 652 A CA 0.785 52.859 52.037 0.062 0.000 0.728 652 A CB -0.209 18.832 19.000 0.067 0.000 0.814 652 A HN 0.205 nan 8.150 nan 0.000 0.464 653 K N -0.117 120.326 120.400 0.073 0.000 2.034 653 K HA -0.224 4.096 4.320 0.000 0.000 0.214 653 K C 1.673 178.295 176.600 0.037 0.000 1.051 653 K CA 1.972 58.301 56.287 0.071 0.000 0.931 653 K CB -0.367 32.205 32.500 0.120 0.000 0.715 653 K HN 0.361 nan 8.250 nan 0.000 0.446 654 I N 1.763 122.369 120.570 0.060 0.000 2.502 654 I HA -0.244 3.927 4.170 0.000 0.000 0.258 654 I C 0.600 176.697 176.117 -0.034 0.000 1.172 654 I CA 1.572 62.891 61.300 0.031 0.000 1.430 654 I CB -0.129 37.910 38.000 0.065 0.000 1.086 654 I HN 0.251 nan 8.210 nan 0.000 0.440 655 N N -0.092 118.595 118.700 -0.021 0.000 2.204 655 N HA 0.142 4.882 4.740 0.000 0.000 0.219 655 N C -0.100 175.383 175.510 -0.044 0.000 1.151 655 N CA 0.661 53.687 53.050 -0.040 0.000 0.867 655 N CB 0.347 38.828 38.487 -0.010 0.000 1.043 655 N HN 0.449 nan 8.380 nan 0.000 0.516 656 T N -1.351 113.177 114.554 -0.044 0.000 2.908 656 T HA 0.670 5.020 4.350 0.000 0.000 0.290 656 T C 0.240 174.886 174.700 -0.091 0.000 1.034 656 T CA -0.956 61.127 62.100 -0.029 0.000 1.010 656 T CB 1.958 70.855 68.868 0.049 0.000 1.068 656 T HN 0.108 nan 8.240 nan 0.000 0.481 657 I N -0.192 120.299 120.570 -0.132 0.000 2.488 657 I HA 0.640 4.811 4.170 0.000 0.000 0.299 657 I C -2.530 173.564 176.117 -0.038 0.000 0.984 657 I CA -2.820 58.366 61.300 -0.190 0.000 1.250 657 I CB 1.480 39.236 38.000 -0.406 0.000 1.389 657 I HN 0.394 nan 8.210 nan 0.000 0.488 658 P HA 0.052 nan 4.420 nan 0.000 0.271 658 P C -0.136 177.171 177.300 0.010 0.000 1.216 658 P CA 0.004 63.103 63.100 -0.001 0.000 0.776 658 P CB 1.087 32.831 31.700 0.074 0.000 0.881 659 T N 0.481 114.987 114.554 -0.081 0.000 2.788 659 T HA 0.086 4.436 4.350 0.000 0.000 0.287 659 T C 1.794 176.536 174.700 0.070 0.000 1.007 659 T CA 0.344 62.395 62.100 -0.082 0.000 1.005 659 T CB 0.092 68.829 68.868 -0.219 0.000 1.012 659 T HN 0.502 nan 8.240 nan 0.000 0.530 660 S N 2.571 118.331 115.700 0.099 0.000 2.353 660 S HA -0.122 4.349 4.470 0.000 0.000 0.222 660 S C 2.422 177.142 174.600 0.200 0.000 1.035 660 S CA 1.338 59.637 58.200 0.166 0.000 1.025 660 S CB -1.331 61.950 63.200 0.134 0.000 0.902 660 S HN 0.970 nan 8.310 nan 0.000 0.440 661 A N 2.783 125.669 122.820 0.110 0.000 1.852 661 A HA -0.265 4.055 4.320 0.000 0.000 0.217 661 A C 2.214 179.857 177.584 0.098 0.000 1.215 661 A CA 2.593 54.679 52.037 0.081 0.000 0.641 661 A CB -1.557 17.464 19.000 0.036 0.000 0.838 661 A HN 0.796 nan 8.150 nan 0.000 0.450 662 E N -1.081 119.174 120.200 0.091 0.000 2.187 662 E HA -0.247 4.103 4.350 0.000 0.000 0.199 662 E C 1.579 178.305 176.600 0.209 0.000 1.004 662 E CA 1.887 58.355 56.400 0.113 0.000 0.813 662 E CB -0.559 29.197 29.700 0.093 0.000 0.736 662 E HN 0.576 nan 8.360 nan 0.000 0.468 663 F N 0.414 120.426 119.950 0.102 0.000 2.186 663 F HA 0.045 4.572 4.527 0.000 0.000 0.299 663 F C 1.840 177.712 175.800 0.120 0.000 1.090 663 F CA 1.335 59.446 58.000 0.184 0.000 1.307 663 F CB -0.109 38.981 39.000 0.150 0.000 1.019 663 F HN 0.072 nan 8.300 nan 0.000 0.489 664 I N 0.141 120.735 120.570 0.039 0.000 2.206 664 I HA -0.237 3.933 4.170 0.000 0.000 0.239 664 I C 2.081 178.118 176.117 -0.134 0.000 1.078 664 I CA 1.053 62.291 61.300 -0.103 0.000 1.367 664 I CB -0.561 37.448 38.000 0.014 0.000 1.078 664 I HN -0.066 nan 8.210 nan 0.000 0.413 665 K N 1.022 121.385 120.400 -0.062 0.000 2.520 665 K HA -0.150 4.171 4.320 0.000 0.000 0.197 665 K C 0.488 177.010 176.600 -0.130 0.000 1.043 665 K CA 0.908 57.152 56.287 -0.072 0.000 0.944 665 K CB -0.328 32.155 32.500 -0.027 0.000 0.770 665 K HN 0.313 nan 8.250 nan 0.000 0.480 666 N N -0.034 118.539 118.700 -0.211 0.000 2.238 666 N HA 0.144 4.884 4.740 0.000 0.000 0.222 666 N C 0.305 175.450 175.510 -0.608 0.000 1.133 666 N CA 0.182 53.009 53.050 -0.371 0.000 0.854 666 N CB 0.643 38.917 38.487 -0.355 0.000 1.041 666 N HN 0.050 nan 8.380 nan 0.000 0.510 667 L N -1.522 119.438 121.223 -0.438 0.000 3.086 667 L HA 0.292 4.632 4.340 0.000 0.000 0.274 667 L C 1.409 178.149 176.870 -0.218 0.000 1.184 667 L CA 0.155 54.749 54.840 -0.409 0.000 1.002 667 L CB 0.514 42.348 42.059 -0.375 0.000 1.383 667 L HN 0.085 nan 8.230 nan 0.000 0.582 668 S N -0.667 114.922 115.700 -0.186 0.000 2.514 668 S HA -0.022 4.448 4.470 0.000 0.000 0.223 668 S C 1.848 176.384 174.600 -0.105 0.000 1.046 668 S CA 0.815 58.949 58.200 -0.111 0.000 0.914 668 S CB 0.278 63.428 63.200 -0.084 0.000 0.807 668 S HN 0.389 nan 8.310 nan 0.000 0.497 669 S N 0.570 116.185 115.700 -0.143 0.000 2.497 669 S HA 0.283 4.753 4.470 0.000 0.000 0.218 669 S C 1.664 176.173 174.600 -0.151 0.000 1.023 669 S CA -0.186 57.941 58.200 -0.121 0.000 0.913 669 S CB -0.313 62.821 63.200 -0.111 0.000 0.800 669 S HN 0.391 nan 8.310 nan 0.000 0.505 670 I N 2.286 122.713 120.570 -0.238 0.000 2.439 670 I HA 0.176 4.346 4.170 0.000 0.000 0.251 670 I C 1.665 177.704 176.117 -0.129 0.000 1.139 670 I CA 0.651 61.775 61.300 -0.293 0.000 1.438 670 I CB -0.566 37.059 38.000 -0.625 0.000 1.085 670 I HN 0.281 nan 8.210 nan 0.000 0.427 671 R N 0.983 121.436 120.500 -0.079 0.000 4.609 671 R HA 0.059 4.399 4.340 0.000 0.000 0.235 671 R C 1.219 177.511 176.300 -0.014 0.000 1.836 671 R CA -0.056 56.053 56.100 0.015 0.000 1.564 671 R CB 0.075 30.387 30.300 0.021 0.000 1.382 671 R HN 0.154 nan 8.270 nan 0.000 0.776 672 R N -0.689 119.797 120.500 -0.024 0.000 2.107 672 R HA 0.070 4.410 4.340 0.000 0.000 0.195 672 R C 0.748 177.038 176.300 -0.016 0.000 1.214 672 R CA 0.777 56.861 56.100 -0.028 0.000 1.129 672 R CB -0.289 29.986 30.300 -0.042 0.000 1.045 672 R HN 0.258 nan 8.270 nan 0.000 0.489 673 S N 1.461 117.152 115.700 -0.015 0.000 4.117 673 S HA 0.266 4.736 4.470 0.000 0.000 0.191 673 S C 0.126 174.732 174.600 0.010 0.000 1.308 673 S CA 0.011 58.206 58.200 -0.008 0.000 0.906 673 S CB -0.287 62.906 63.200 -0.012 0.000 1.565 673 S HN 0.329 nan 8.310 nan 0.000 0.439 694 V N 6.352 126.298 119.914 0.053 0.000 2.259 694 V HA 0.379 4.500 4.120 0.000 0.000 0.267 694 V C 1.207 177.308 176.094 0.010 0.000 1.051 694 V CA -0.321 61.981 62.300 0.005 0.000 0.830 694 V CB 0.984 32.789 31.823 -0.029 0.000 1.080 694 V HN 0.784 nan 8.190 nan 0.000 0.467 695 K N 2.747 123.149 120.400 0.003 0.000 2.487 695 K HA 0.088 4.408 4.320 0.000 0.000 0.192 695 K C 1.736 178.290 176.600 -0.077 0.000 1.027 695 K CA 0.373 56.671 56.287 0.018 0.000 1.054 695 K CB 0.176 32.695 32.500 0.032 0.000 0.824 695 K HN 0.516 nan 8.250 nan 0.000 0.510 696 K N 0.406 120.699 120.400 -0.178 0.000 2.147 696 K HA -0.104 4.216 4.320 0.000 0.000 0.205 696 K C 1.770 177.924 176.600 -0.743 0.000 1.049 696 K CA 1.212 57.251 56.287 -0.413 0.000 0.936 696 K CB -0.014 32.222 32.500 -0.440 0.000 0.722 696 K HN 0.203 nan 8.250 nan 0.000 0.446 697 I N 0.748 120.998 120.570 -0.533 0.000 2.233 697 I HA -0.186 3.984 4.170 0.000 0.000 0.243 697 I C 2.255 178.113 176.117 -0.432 0.000 1.093 697 I CA 0.895 61.851 61.300 -0.573 0.000 1.380 697 I CB -0.393 37.281 38.000 -0.543 0.000 1.067 697 I HN 0.062 nan 8.210 nan 0.000 0.413 698 A N 0.743 123.435 122.820 -0.213 0.000 2.248 698 A HA 0.051 4.371 4.320 0.000 0.000 0.210 698 A C 2.113 179.702 177.584 0.008 0.000 1.174 698 A CA 1.409 53.438 52.037 -0.013 0.000 0.750 698 A CB -0.971 18.187 19.000 0.263 0.000 0.780 698 A HN 0.518 nan 8.150 nan 0.000 0.478 699 G N -1.780 106.995 108.800 -0.043 0.000 2.662 699 G HA2 0.051 4.011 3.960 0.000 0.000 0.207 699 G HA3 0.051 4.011 3.960 0.000 0.000 0.207 699 G C 1.384 176.387 174.900 0.171 0.000 1.154 699 G CA 0.478 45.613 45.100 0.058 0.000 0.837 699 G HN 0.546 nan 8.290 nan 0.000 0.580 700 Y N 0.962 121.233 120.300 -0.049 0.000 2.081 700 Y HA -0.181 4.370 4.550 0.000 0.000 0.280 700 Y C 2.867 178.761 175.900 -0.010 0.000 1.163 700 Y CA 0.592 58.661 58.100 -0.052 0.000 1.135 700 Y CB -0.321 38.076 38.460 -0.105 0.000 0.970 700 Y HN 0.031 nan 8.280 nan 0.000 0.498 701 L N -0.811 120.489 121.223 0.127 0.000 2.129 701 L HA -0.273 4.067 4.340 0.000 0.000 0.212 701 L C 2.631 179.628 176.870 0.212 0.000 1.087 701 L CA 1.262 56.166 54.840 0.106 0.000 0.757 701 L CB -0.589 41.449 42.059 -0.034 0.000 0.896 701 L HN 0.158 nan 8.230 nan 0.000 0.434 702 S N -0.761 115.036 115.700 0.161 0.000 2.428 702 S HA -0.132 4.338 4.470 0.000 0.000 0.230 702 S C 1.475 176.175 174.600 0.166 0.000 1.014 702 S CA 0.949 59.248 58.200 0.165 0.000 0.957 702 S CB -0.083 63.188 63.200 0.118 0.000 0.784 702 S HN 0.401 nan 8.310 nan 0.000 0.499 703 D N -0.234 120.254 120.400 0.148 0.000 2.137 703 D HA -0.020 4.620 4.640 0.000 0.000 0.202 703 D C 1.477 177.811 176.300 0.057 0.000 0.970 703 D CA 0.810 54.858 54.000 0.080 0.000 0.837 703 D CB -0.507 40.315 40.800 0.035 0.000 0.981 703 D HN 0.539 nan 8.370 nan 0.000 0.475 704 Y N 0.254 120.529 120.300 -0.042 0.000 2.165 704 Y HA -0.255 4.296 4.550 0.000 0.000 0.286 704 Y C 0.551 176.298 175.900 -0.254 0.000 1.155 704 Y CA 1.412 59.409 58.100 -0.172 0.000 1.164 704 Y CB -0.118 38.216 38.460 -0.210 0.000 0.978 704 Y HN -0.056 nan 8.280 nan 0.000 0.513 705 Y N 1.144 121.591 120.300 0.244 0.000 2.832 705 Y HA 0.174 4.724 4.550 0.000 0.000 0.372 705 Y C -0.388 175.551 175.900 0.065 0.000 1.238 705 Y CA -0.732 57.461 58.100 0.155 0.000 1.713 705 Y CB -0.467 38.091 38.460 0.163 0.000 1.809 705 Y HN 0.047 nan 8.280 nan 0.000 0.472 706 N N -0.335 118.411 118.700 0.077 0.000 2.457 706 N HA 0.106 4.846 4.740 0.000 0.000 0.250 706 N C 0.665 176.213 175.510 0.063 0.000 0.982 706 N CA 0.070 53.158 53.050 0.063 0.000 0.941 706 N CB 1.208 39.706 38.487 0.018 0.000 1.120 706 N HN 0.130 nan 8.380 nan 0.000 0.505 707 S N 2.360 118.104 115.700 0.073 0.000 2.440 707 S HA -0.175 4.295 4.470 0.000 0.000 0.240 707 S C 1.756 176.417 174.600 0.100 0.000 1.014 707 S CA 1.245 59.476 58.200 0.052 0.000 0.980 707 S CB -0.295 62.905 63.200 -0.000 0.000 0.775 707 S HN 0.774 nan 8.310 nan 0.000 0.499 708 A N 2.232 125.136 122.820 0.139 0.000 2.019 708 A HA -0.149 4.171 4.320 0.000 0.000 0.219 708 A C 1.746 179.566 177.584 0.393 0.000 1.164 708 A CA 1.506 53.695 52.037 0.254 0.000 0.644 708 A CB -0.699 18.423 19.000 0.204 0.000 0.805 708 A HN 0.473 nan 8.150 nan 0.000 0.449 709 N N 0.251 119.102 118.700 0.251 0.000 2.493 709 N HA -0.185 4.556 4.740 0.000 0.000 0.191 709 N C 1.423 177.169 175.510 0.393 0.000 1.041 709 N CA 1.359 54.553 53.050 0.240 0.000 0.904 709 N CB -0.531 37.959 38.487 0.003 0.000 0.948 709 N HN 0.859 nan 8.380 nan 0.000 0.446 710 H N 0.065 119.241 119.070 0.177 0.000 2.563 710 H HA 0.008 4.564 4.556 0.000 0.000 0.272 710 H C 1.312 176.685 175.328 0.074 0.000 1.005 710 H CA 0.566 56.681 56.048 0.111 0.000 1.171 710 H CB -0.414 29.385 29.762 0.062 0.000 1.351 710 H HN 0.481 nan 8.280 nan 0.000 0.602 711 I N -3.661 116.765 120.570 -0.240 0.000 3.956 711 I HA 0.314 4.485 4.170 0.000 0.000 0.333 711 I C -0.696 175.140 176.117 -0.468 0.000 1.302 711 I CA -0.574 60.422 61.300 -0.507 0.000 1.122 711 I CB -0.096 37.565 38.000 -0.565 0.000 1.013 711 I HN -0.195 nan 8.210 nan 0.000 0.405 712 F N 1.374 121.268 119.950 -0.093 0.000 2.525 712 F HA 0.571 5.098 4.527 0.001 0.000 0.346 712 F C 1.065 176.836 175.800 -0.049 0.000 1.072 712 F CA -0.934 57.032 58.000 -0.057 0.000 1.033 712 F CB 0.895 39.874 39.000 -0.036 0.000 1.324 712 F HN -0.038 nan 8.300 nan 0.000 0.491 713 S N 0.077 115.887 115.700 0.184 0.000 2.616 713 S HA 0.198 4.669 4.470 0.000 0.000 0.277 713 S C 0.641 175.284 174.600 0.073 0.000 1.234 713 S CA -0.796 57.455 58.200 0.086 0.000 1.028 713 S CB 1.424 64.658 63.200 0.057 0.000 0.988 713 S HN 0.558 nan 8.310 nan 0.000 0.522 714 Q N 1.283 121.105 119.800 0.037 0.000 2.062 714 Q HA -0.239 4.101 4.340 0.000 0.000 0.209 714 Q C 1.943 177.946 176.000 0.005 0.000 0.996 714 Q CA 2.347 58.155 55.803 0.009 0.000 0.859 714 Q CB -0.876 27.864 28.738 0.004 0.000 0.920 714 Q HN 0.991 nan 8.270 nan 0.000 0.415 715 E N 1.080 121.292 120.200 0.021 0.000 2.086 715 E HA -0.244 4.106 4.350 0.000 0.000 0.200 715 E C 1.886 178.497 176.600 0.017 0.000 1.012 715 E CA 1.982 58.394 56.400 0.019 0.000 0.812 715 E CB -0.069 29.643 29.700 0.020 0.000 0.743 715 E HN 0.133 nan 8.360 nan 0.000 0.453 716 K N 0.765 121.188 120.400 0.039 0.000 1.985 716 K HA -0.142 4.178 4.320 0.000 0.000 0.210 716 K C 1.917 178.495 176.600 -0.036 0.000 1.047 716 K CA 2.076 58.386 56.287 0.040 0.000 0.932 716 K CB -0.237 32.354 32.500 0.152 0.000 0.716 716 K HN 0.074 nan 8.250 nan 0.000 0.439 717 K N 0.135 120.506 120.400 -0.049 0.000 2.032 717 K HA -0.223 4.098 4.320 0.000 0.000 0.218 717 K C 2.303 178.829 176.600 -0.124 0.000 1.054 717 K CA 2.292 58.504 56.287 -0.125 0.000 0.941 717 K CB -0.294 32.155 32.500 -0.085 0.000 0.720 717 K HN 0.135 nan 8.250 nan 0.000 0.449 718 R N 0.783 121.241 120.500 -0.070 0.000 2.117 718 R HA -0.119 4.222 4.340 0.000 0.000 0.243 718 R C 2.295 178.618 176.300 0.039 0.000 1.143 718 R CA 1.230 57.308 56.100 -0.036 0.000 0.968 718 R CB -0.094 30.198 30.300 -0.014 0.000 0.863 718 R HN 0.099 nan 8.270 nan 0.000 0.444 719 K N 0.937 121.374 120.400 0.060 0.000 1.985 719 K HA -0.131 4.189 4.320 0.000 0.000 0.210 719 K C 2.195 178.986 176.600 0.317 0.000 1.047 719 K CA 1.620 58.014 56.287 0.178 0.000 0.932 719 K CB -0.528 32.031 32.500 0.097 0.000 0.716 719 K HN 0.351 nan 8.250 nan 0.000 0.439 720 I N -1.126 119.523 120.570 0.132 0.000 2.454 720 I HA -0.166 4.004 4.170 0.000 0.000 0.254 720 I C 1.940 178.039 176.117 -0.031 0.000 1.156 720 I CA 1.293 62.623 61.300 0.050 0.000 1.433 720 I CB -0.350 37.526 38.000 -0.208 0.000 1.082 720 I HN -0.145 nan 8.210 nan 0.000 0.432 721 S N 1.766 117.381 115.700 -0.141 0.000 2.345 721 S HA 0.090 4.560 4.470 0.000 0.000 0.219 721 S C 2.014 176.606 174.600 -0.013 0.000 1.031 721 S CA 1.183 59.188 58.200 -0.324 0.000 0.984 721 S CB -0.354 62.504 63.200 -0.571 0.000 0.874 721 S HN 0.418 nan 8.310 nan 0.000 0.451 722 I N 0.623 121.261 120.570 0.113 0.000 2.530 722 I HA -0.206 3.965 4.170 0.000 0.000 0.257 722 I C 1.979 178.184 176.117 0.147 0.000 1.179 722 I CA 1.150 62.578 61.300 0.214 0.000 1.440 722 I CB -0.222 37.975 38.000 0.328 0.000 1.087 722 I HN 0.232 nan 8.210 nan 0.000 0.440 723 F N 1.607 121.502 119.950 -0.092 0.000 2.164 723 F HA -0.012 4.515 4.527 0.000 0.000 0.287 723 F C 2.570 178.192 175.800 -0.297 0.000 1.086 723 F CA 1.111 58.824 58.000 -0.478 0.000 1.249 723 F CB -0.330 38.357 39.000 -0.521 0.000 1.059 723 F HN -0.245 nan 8.300 nan 0.000 0.490 724 R N 0.158 120.521 120.500 -0.227 0.000 2.211 724 R HA -0.137 4.203 4.340 0.000 0.000 0.240 724 R C 2.337 178.539 176.300 -0.163 0.000 1.144 724 R CA 1.046 56.979 56.100 -0.278 0.000 0.992 724 R CB -1.021 29.201 30.300 -0.129 0.000 0.869 724 R HN 0.518 nan 8.270 nan 0.000 0.462 725 G N 1.056 109.836 108.800 -0.033 0.000 2.456 725 G HA2 -0.175 3.785 3.960 0.000 0.000 0.213 725 G HA3 -0.175 3.785 3.960 0.000 0.000 0.213 725 G C 1.381 176.263 174.900 -0.029 0.000 1.215 725 G CA 0.237 45.347 45.100 0.017 0.000 0.805 725 G HN 0.134 nan 8.290 nan 0.000 0.537 726 I N 0.857 121.395 120.570 -0.054 0.000 2.399 726 I HA -0.275 3.895 4.170 0.000 0.000 0.254 726 I C 3.001 179.089 176.117 -0.049 0.000 1.146 726 I CA 1.085 62.409 61.300 0.040 0.000 1.412 726 I CB -0.224 37.752 38.000 -0.041 0.000 1.076 726 I HN 0.312 nan 8.210 nan 0.000 0.432 727 Q N 0.545 120.138 119.800 -0.346 0.000 2.020 727 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 727 Q C 2.542 178.630 176.000 0.147 0.000 0.982 727 Q CA 1.883 57.476 55.803 -0.349 0.000 0.838 727 Q CB -0.294 27.904 28.738 -0.899 0.000 0.899 727 Q HN 0.597 nan 8.270 nan 0.000 0.423 728 A N 0.284 123.235 122.820 0.219 0.000 1.972 728 A HA -0.204 4.117 4.320 0.000 0.000 0.219 728 A C 1.834 179.443 177.584 0.042 0.000 1.169 728 A CA 1.210 53.373 52.037 0.211 0.000 0.635 728 A CB -0.787 18.245 19.000 0.054 0.000 0.810 728 A HN 0.524 nan 8.150 nan 0.000 0.446 729 Y N 0.827 121.092 120.300 -0.059 0.000 2.639 729 Y HA -0.082 4.469 4.550 0.001 0.000 0.297 729 Y C 1.836 177.711 175.900 -0.041 0.000 1.151 729 Y CA 1.121 59.167 58.100 -0.090 0.000 1.335 729 Y CB -0.424 37.996 38.460 -0.067 0.000 0.994 729 Y HN 0.471 nan 8.280 nan 0.000 0.548 730 N N -0.483 118.205 118.700 -0.020 0.000 2.322 730 N HA -0.102 4.638 4.740 0.000 0.000 0.186 730 N C 1.712 177.200 175.510 -0.037 0.000 1.037 730 N CA 1.289 54.368 53.050 0.048 0.000 0.869 730 N CB -0.056 38.563 38.487 0.220 0.000 1.036 730 N HN 0.129 nan 8.380 nan 0.000 0.439 731 E N 0.694 120.873 120.200 -0.035 0.000 2.097 731 E HA -0.173 4.177 4.350 0.000 0.000 0.196 731 E C 2.075 178.555 176.600 -0.201 0.000 1.000 731 E CA 0.918 57.244 56.400 -0.124 0.000 0.804 731 E CB -0.333 29.218 29.700 -0.249 0.000 0.740 731 E HN 0.535 nan 8.360 nan 0.000 0.454 732 I N 0.816 121.212 120.570 -0.290 0.000 2.286 732 I HA -0.267 3.903 4.170 0.000 0.000 0.248 732 I C 2.569 178.519 176.117 -0.277 0.000 1.115 732 I CA 1.127 62.175 61.300 -0.421 0.000 1.392 732 I CB -0.233 37.494 38.000 -0.456 0.000 1.065 732 I HN 0.064 nan 8.210 nan 0.000 0.418 733 E N 2.168 122.207 120.200 -0.268 0.000 2.038 733 E HA -0.271 4.079 4.350 0.000 0.000 0.195 733 E C 1.687 178.233 176.600 -0.090 0.000 1.000 733 E CA 2.221 58.495 56.400 -0.209 0.000 0.803 733 E CB -0.299 29.238 29.700 -0.270 0.000 0.750 733 E HN 0.641 nan 8.360 nan 0.000 0.448 734 N N -0.653 118.003 118.700 -0.073 0.000 2.459 734 N HA -0.097 4.643 4.740 0.000 0.000 0.181 734 N C 1.463 176.969 175.510 -0.008 0.000 1.046 734 N CA 1.123 54.151 53.050 -0.036 0.000 0.904 734 N CB -0.200 38.268 38.487 -0.031 0.000 0.964 734 N HN 0.097 nan 8.380 nan 0.000 0.444 735 V N 0.651 120.559 119.914 -0.010 0.000 2.407 735 V HA -0.026 4.095 4.120 0.000 0.000 0.245 735 V C 2.171 178.346 176.094 0.136 0.000 1.041 735 V CA 1.062 63.400 62.300 0.064 0.000 1.040 735 V CB -0.507 31.354 31.823 0.064 0.000 0.671 735 V HN 0.338 nan 8.190 nan 0.000 0.455 736 L N -0.470 120.836 121.223 0.138 0.000 2.376 736 L HA -0.061 4.279 4.340 0.000 0.000 0.219 736 L C 2.268 179.191 176.870 0.087 0.000 1.133 736 L CA 0.792 55.731 54.840 0.165 0.000 0.816 736 L CB -0.371 41.787 42.059 0.165 0.000 0.933 736 L HN 0.222 nan 8.230 nan 0.000 0.449 737 K N -0.460 119.969 120.400 0.049 0.000 2.418 737 K HA 0.066 4.386 4.320 0.000 0.000 0.195 737 K C 1.369 177.985 176.600 0.027 0.000 1.035 737 K CA 0.239 56.541 56.287 0.025 0.000 1.003 737 K CB 0.094 32.593 32.500 -0.002 0.000 0.793 737 K HN 0.129 nan 8.250 nan 0.000 0.494 738 S N -0.034 115.691 115.700 0.042 0.000 2.354 738 S HA 0.201 4.671 4.470 0.000 0.000 0.209 738 S C -0.064 174.558 174.600 0.037 0.000 1.248 738 S CA -0.232 57.989 58.200 0.036 0.000 1.211 738 S CB 0.048 63.274 63.200 0.044 0.000 0.896 738 S HN -0.105 nan 8.310 nan 0.000 0.447 739 K N 1.848 122.268 120.400 0.034 0.000 2.183 739 K HA 0.327 4.647 4.320 0.000 0.000 0.274 739 K C -1.141 175.477 176.600 0.029 0.000 1.009 739 K CA -0.133 56.168 56.287 0.022 0.000 0.888 739 K CB 0.734 33.237 32.500 0.005 0.000 1.078 739 K HN 0.184 nan 8.250 nan 0.000 0.459 740 Q N 4.639 124.455 119.800 0.025 0.000 2.546 740 Q HA 0.020 4.360 4.340 0.000 0.000 0.237 740 Q C 0.894 176.883 176.000 -0.018 0.000 1.333 740 Q CA 0.153 55.971 55.803 0.024 0.000 0.877 740 Q CB -0.247 28.506 28.738 0.025 0.000 1.629 740 Q HN 0.524 nan 8.270 nan 0.000 0.549 741 I N 0.447 120.992 120.570 -0.040 0.000 2.052 741 I HA -0.225 3.945 4.170 0.000 0.000 0.235 741 I C 0.870 176.891 176.117 -0.160 0.000 1.046 741 I CA 1.218 62.450 61.300 -0.112 0.000 1.308 741 I CB -1.051 36.849 38.000 -0.167 0.000 1.031 741 I HN 0.496 nan 8.210 nan 0.000 0.395 742 A N 0.598 123.268 122.820 -0.251 0.000 2.276 742 A HA 0.458 4.779 4.320 0.000 0.000 0.316 742 A C -1.532 176.028 177.584 -0.041 0.000 1.229 742 A CA -1.288 50.618 52.037 -0.217 0.000 0.851 742 A CB 0.741 19.444 19.000 -0.496 0.000 1.165 742 A HN 0.074 nan 8.150 nan 0.000 0.513 743 P HA -0.205 nan 4.420 nan 0.000 0.216 743 P C 0.859 178.184 177.300 0.042 0.000 1.154 743 P CA 1.532 64.639 63.100 0.013 0.000 0.865 743 P CB 0.317 32.019 31.700 0.003 0.000 0.789 744 E N -2.978 117.266 120.200 0.072 0.000 2.489 744 E HA -0.049 4.302 4.350 0.000 0.000 0.193 744 E C 1.286 177.939 176.600 0.088 0.000 1.057 744 E CA 0.238 56.680 56.400 0.069 0.000 0.866 744 E CB -0.194 29.532 29.700 0.043 0.000 0.916 744 E HN 0.380 nan 8.360 nan 0.000 0.500 745 Y N 1.456 121.675 120.300 -0.134 0.000 2.286 745 Y HA -0.058 4.493 4.550 0.001 0.000 0.293 745 Y C 2.361 178.090 175.900 -0.286 0.000 1.124 745 Y CA 0.704 58.653 58.100 -0.253 0.000 1.178 745 Y CB -0.026 38.249 38.460 -0.308 0.000 1.010 745 Y HN -0.110 nan 8.280 nan 0.000 0.536 746 K N 0.504 120.916 120.400 0.019 0.000 2.218 746 K HA -0.248 4.072 4.320 0.000 0.000 0.205 746 K C 1.143 177.788 176.600 0.076 0.000 1.046 746 K CA 1.878 58.191 56.287 0.045 0.000 0.933 746 K CB -0.094 32.447 32.500 0.068 0.000 0.728 746 K HN 0.351 nan 8.250 nan 0.000 0.454 747 N N -0.339 118.395 118.700 0.057 0.000 2.173 747 N HA -0.138 4.602 4.740 0.000 0.000 0.184 747 N C 1.430 177.043 175.510 0.171 0.000 1.025 747 N CA 1.019 54.122 53.050 0.089 0.000 0.852 747 N CB -0.477 38.033 38.487 0.038 0.000 0.998 747 N HN 0.166 nan 8.380 nan 0.000 0.427 748 Y N 0.742 121.027 120.300 -0.026 0.000 2.181 748 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 748 Y C 1.567 177.691 175.900 0.375 0.000 1.179 748 Y CA 1.548 59.705 58.100 0.094 0.000 1.179 748 Y CB -0.530 37.837 38.460 -0.155 0.000 0.973 748 Y HN 0.114 nan 8.280 nan 0.000 0.519 749 F N 0.155 120.175 119.950 0.117 0.000 2.149 749 F HA -0.203 4.324 4.527 0.000 0.000 0.294 749 F C 2.598 178.421 175.800 0.039 0.000 1.095 749 F CA 0.600 58.619 58.000 0.032 0.000 1.276 749 F CB -0.487 38.576 39.000 0.105 0.000 1.023 749 F HN 0.118 nan 8.300 nan 0.000 0.480 750 Q N 0.156 120.127 119.800 0.285 0.000 2.234 750 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 750 Q C 1.806 177.926 176.000 0.201 0.000 0.980 750 Q CA 1.809 57.733 55.803 0.202 0.000 0.869 750 Q CB -0.857 27.979 28.738 0.164 0.000 0.912 750 Q HN 0.567 nan 8.270 nan 0.000 0.436 751 Y N 1.511 121.840 120.300 0.049 0.000 2.153 751 Y HA -0.004 4.546 4.550 0.000 0.000 0.289 751 Y C 1.946 177.814 175.900 -0.052 0.000 1.119 751 Y CA 0.903 59.002 58.100 -0.002 0.000 1.116 751 Y CB -0.372 38.089 38.460 0.002 0.000 1.004 751 Y HN 0.024 nan 8.280 nan 0.000 0.501 752 L N 0.370 121.455 121.223 -0.230 0.000 2.013 752 L HA -0.323 4.017 4.340 0.000 0.000 0.212 752 L C 2.465 179.206 176.870 -0.215 0.000 1.073 752 L CA 2.071 56.696 54.840 -0.358 0.000 0.753 752 L CB -0.697 41.186 42.059 -0.293 0.000 0.890 752 L HN 0.186 nan 8.230 nan 0.000 0.432 753 K N -0.161 120.211 120.400 -0.047 0.000 2.089 753 K HA -0.291 4.029 4.320 0.000 0.000 0.210 753 K C 2.053 178.608 176.600 -0.074 0.000 1.048 753 K CA 2.059 58.402 56.287 0.093 0.000 0.926 753 K CB -0.191 32.451 32.500 0.237 0.000 0.714 753 K HN 0.357 nan 8.250 nan 0.000 0.448 754 E N 0.713 120.858 120.200 -0.092 0.000 2.072 754 E HA -0.179 4.171 4.350 0.000 0.000 0.191 754 E C 2.057 178.512 176.600 -0.242 0.000 0.985 754 E CA 0.899 57.217 56.400 -0.137 0.000 0.801 754 E CB 0.204 29.887 29.700 -0.028 0.000 0.750 754 E HN 0.189 nan 8.360 nan 0.000 0.452 755 R N 0.349 120.657 120.500 -0.320 0.000 2.070 755 R HA -0.136 4.204 4.340 0.000 0.000 0.232 755 R C 2.462 178.572 176.300 -0.317 0.000 1.138 755 R CA 1.408 57.311 56.100 -0.328 0.000 0.936 755 R CB -0.560 29.485 30.300 -0.425 0.000 0.839 755 R HN 0.303 nan 8.270 nan 0.000 0.429 756 I N 1.116 121.492 120.570 -0.324 0.000 2.181 756 I HA -0.309 3.861 4.170 0.000 0.000 0.247 756 I C 2.249 178.059 176.117 -0.512 0.000 1.081 756 I CA 1.756 62.851 61.300 -0.341 0.000 1.340 756 I CB -1.583 36.275 38.000 -0.238 0.000 1.036 756 I HN 0.245 nan 8.210 nan 0.000 0.417 757 T N 1.850 116.003 114.554 -0.668 0.000 2.622 757 T HA -0.154 4.196 4.350 0.000 0.000 0.266 757 T C 1.686 175.982 174.700 -0.672 0.000 1.047 757 T CA 1.728 63.203 62.100 -1.041 0.000 1.159 757 T CB -0.366 68.004 68.868 -0.831 0.000 0.863 757 T HN 0.346 nan 8.240 nan 0.000 0.422 758 N N 1.140 119.602 118.700 -0.397 0.000 2.205 758 N HA -0.137 4.604 4.740 0.000 0.000 0.186 758 N C 1.977 177.372 175.510 -0.193 0.000 1.015 758 N CA 1.130 54.035 53.050 -0.241 0.000 0.862 758 N CB -0.455 37.937 38.487 -0.158 0.000 0.986 758 N HN 0.390 nan 8.380 nan 0.000 0.429 759 Q N 1.258 120.928 119.800 -0.215 0.000 2.016 759 Q HA -0.013 4.327 4.340 0.000 0.000 0.200 759 Q C 2.003 177.949 176.000 -0.090 0.000 0.978 759 Q CA 1.213 56.934 55.803 -0.135 0.000 0.833 759 Q CB -0.373 28.258 28.738 -0.178 0.000 0.895 759 Q HN 0.119 nan 8.270 nan 0.000 0.427 760 V N 0.755 120.575 119.914 -0.157 0.000 2.223 760 V HA -0.294 3.826 4.120 0.000 0.000 0.244 760 V C 2.396 178.487 176.094 -0.006 0.000 1.045 760 V CA 2.155 64.430 62.300 -0.042 0.000 1.000 760 V CB -1.000 30.800 31.823 -0.039 0.000 0.635 760 V HN 0.490 nan 8.190 nan 0.000 0.445 761 Q N -0.341 119.392 119.800 -0.112 0.000 2.242 761 Q HA -0.270 4.071 4.340 0.000 0.000 0.211 761 Q C 1.800 177.811 176.000 0.019 0.000 0.992 761 Q CA 2.098 57.888 55.803 -0.023 0.000 0.889 761 Q CB -0.570 28.105 28.738 -0.105 0.000 0.913 761 Q HN 0.556 nan 8.270 nan 0.000 0.422 762 L N -0.861 120.365 121.223 0.005 0.000 2.007 762 L HA -0.030 4.310 4.340 0.000 0.000 0.205 762 L C 2.075 179.008 176.870 0.105 0.000 1.073 762 L CA 1.483 56.352 54.840 0.049 0.000 0.744 762 L CB -0.502 41.579 42.059 0.037 0.000 0.898 762 L HN 0.340 nan 8.230 nan 0.000 0.435 763 L N -1.163 120.116 121.223 0.092 0.000 2.081 763 L HA -0.279 4.061 4.340 0.000 0.000 0.212 763 L C 2.456 179.407 176.870 0.134 0.000 1.080 763 L CA 1.190 56.092 54.840 0.102 0.000 0.754 763 L CB -0.648 41.453 42.059 0.070 0.000 0.893 763 L HN 0.320 nan 8.230 nan 0.000 0.433 764 L N -0.439 120.858 121.223 0.123 0.000 1.994 764 L HA -0.193 4.147 4.340 0.000 0.000 0.208 764 L C 2.828 179.759 176.870 0.101 0.000 1.071 764 L CA 2.003 56.913 54.840 0.117 0.000 0.745 764 L CB -1.056 41.080 42.059 0.129 0.000 0.892 764 L HN 0.444 nan 8.230 nan 0.000 0.431 765 T N -4.681 109.928 114.554 0.091 0.000 2.977 765 T HA -0.241 4.109 4.350 0.000 0.000 0.271 765 T C 1.798 176.532 174.700 0.056 0.000 1.105 765 T CA 0.921 63.057 62.100 0.059 0.000 1.116 765 T CB -0.535 68.356 68.868 0.037 0.000 0.878 765 T HN 0.321 nan 8.240 nan 0.000 0.509 766 H N 0.731 119.816 119.070 0.025 0.000 2.559 766 H HA 0.181 4.737 4.556 0.000 0.000 0.273 766 H C 1.755 177.094 175.328 0.018 0.000 1.000 766 H CA 0.913 56.974 56.048 0.021 0.000 1.195 766 H CB 0.358 30.134 29.762 0.024 0.000 1.368 766 H HN 0.623 nan 8.280 nan 0.000 0.592 767 Q N -0.676 119.196 119.800 0.121 0.000 2.125 767 Q HA 0.159 4.499 4.340 0.000 0.000 0.164 767 Q C 0.463 176.485 176.000 0.037 0.000 0.559 767 Q CA -0.328 55.520 55.803 0.076 0.000 0.782 767 Q CB 1.394 30.174 28.738 0.070 0.000 1.078 767 Q HN 0.023 nan 8.270 nan 0.000 0.431 774 K N 1.995 122.400 120.400 0.009 0.000 2.160 774 K HA -0.109 4.212 4.320 0.000 0.000 0.206 774 K C 1.836 178.456 176.600 0.034 0.000 1.047 774 K CA 2.167 58.451 56.287 -0.005 0.000 0.930 774 K CB -0.492 32.100 32.500 0.155 0.000 0.720 774 K HN 0.494 nan 8.250 nan 0.000 0.450 775 L N -0.445 120.804 121.223 0.043 0.000 2.043 775 L HA -0.209 4.131 4.340 0.000 0.000 0.212 775 L C 1.730 178.613 176.870 0.022 0.000 1.075 775 L CA 1.212 56.078 54.840 0.044 0.000 0.752 775 L CB -0.714 41.375 42.059 0.051 0.000 0.891 775 L HN 0.032 nan 8.230 nan 0.000 0.432 776 L N -1.962 119.257 121.223 -0.006 0.000 2.567 776 L HA 0.011 4.351 4.340 0.000 0.000 0.225 776 L C 1.991 178.849 176.870 -0.020 0.000 1.119 776 L CA 0.633 55.472 54.840 -0.001 0.000 0.871 776 L CB -0.708 41.372 42.059 0.035 0.000 1.036 776 L HN 0.106 nan 8.230 nan 0.000 0.459 777 Y N 0.139 120.307 120.300 -0.220 0.000 2.578 777 Y HA -0.005 4.545 4.550 0.000 0.000 0.297 777 Y C 1.941 177.837 175.900 -0.007 0.000 1.176 777 Y CA 0.575 58.561 58.100 -0.190 0.000 1.315 777 Y CB -0.013 38.285 38.460 -0.269 0.000 1.031 777 Y HN -0.021 nan 8.280 nan 0.000 0.524 778 K N 0.321 120.686 120.400 -0.059 0.000 2.108 778 K HA -0.011 4.309 4.320 0.000 0.000 0.204 778 K C 0.638 177.200 176.600 -0.063 0.000 1.036 778 K CA 0.787 57.054 56.287 -0.034 0.000 0.965 778 K CB -0.669 31.845 32.500 0.023 0.000 0.804 778 K HN 0.501 nan 8.250 nan 0.000 0.454 779 Q N 2.610 122.378 119.800 -0.052 0.000 2.962 779 Q HA 0.238 4.579 4.340 0.000 0.000 0.251 779 Q C -0.720 175.219 176.000 -0.102 0.000 1.380 779 Q CA -0.052 55.719 55.803 -0.052 0.000 0.926 779 Q CB -0.888 27.838 28.738 -0.019 0.000 1.704 779 Q HN 0.014 nan 8.270 nan 0.000 0.563 780 L N -1.946 119.135 121.223 -0.237 0.000 2.653 780 L HA 0.459 4.799 4.340 0.000 0.000 0.257 780 L C -1.400 175.053 176.870 -0.695 0.000 0.969 780 L CA -1.193 53.432 54.840 -0.357 0.000 0.869 780 L CB 1.171 43.015 42.059 -0.358 0.000 1.439 780 L HN 0.178 nan 8.230 nan 0.000 0.414 781 N N 0.464 118.880 118.700 -0.473 0.000 2.499 781 N HA 0.636 5.377 4.740 0.000 0.000 0.281 781 N C -0.686 174.534 175.510 -0.484 0.000 1.098 781 N CA -0.394 52.423 53.050 -0.389 0.000 0.979 781 N CB 1.058 39.496 38.487 -0.081 0.000 1.121 781 N HN 0.658 nan 8.380 nan 0.000 0.466 782 F N -1.387 118.556 119.950 -0.012 0.000 2.784 782 F HA 0.101 4.629 4.527 0.001 0.000 0.316 782 F C 2.480 178.287 175.800 0.011 0.000 1.026 782 F CA -0.440 57.557 58.000 -0.005 0.000 1.188 782 F CB -0.939 38.041 39.000 -0.033 0.000 0.999 782 F HN 0.397 nan 8.300 nan 0.000 0.605 783 T N -0.796 113.952 114.554 0.325 0.000 2.594 783 T HA -0.223 4.127 4.350 0.000 0.000 0.266 783 T C 0.458 175.227 174.700 0.114 0.000 1.070 783 T CA 1.819 64.028 62.100 0.182 0.000 1.166 783 T CB -0.430 68.531 68.868 0.154 0.000 0.862 783 T HN 0.215 nan 8.240 nan 0.000 0.436 784 E N 1.342 121.599 120.200 0.096 0.000 2.367 784 E HA 0.526 4.876 4.350 0.000 0.000 0.273 784 E C -0.749 175.898 176.600 0.079 0.000 0.903 784 E CA -0.778 55.666 56.400 0.075 0.000 0.764 784 E CB 1.459 31.194 29.700 0.058 0.000 1.252 784 E HN 0.529 nan 8.360 nan 0.000 0.446 785 N N 0.656 119.400 118.700 0.073 0.000 2.389 785 N HA 0.173 4.913 4.740 0.000 0.000 0.260 785 N C -0.343 175.213 175.510 0.077 0.000 1.191 785 N CA -0.210 52.889 53.050 0.082 0.000 0.885 785 N CB 0.532 39.069 38.487 0.083 0.000 1.162 785 N HN 0.210 nan 8.380 nan 0.000 0.512 786 E N -0.599 119.645 120.200 0.072 0.000 2.549 786 E HA 0.309 4.659 4.350 0.000 0.000 0.200 786 E C 0.220 176.868 176.600 0.079 0.000 0.732 786 E CA -0.461 55.978 56.400 0.066 0.000 0.987 786 E CB -0.341 29.390 29.700 0.052 0.000 1.810 786 E HN -0.006 nan 8.360 nan 0.000 0.377 787 T N 1.288 115.884 114.554 0.070 0.000 3.440 787 T HA -0.090 4.261 4.350 0.000 0.000 0.260 787 T C 0.797 175.558 174.700 0.102 0.000 1.188 787 T CA 1.108 63.269 62.100 0.101 0.000 1.020 787 T CB -0.377 68.547 68.868 0.094 0.000 0.963 787 T HN 0.321 nan 8.240 nan 0.000 0.556 788 D N 1.317 121.764 120.400 0.078 0.000 2.240 788 D HA 0.018 4.659 4.640 0.000 0.000 0.206 788 D C 1.879 178.213 176.300 0.057 0.000 0.963 788 D CA 0.728 54.760 54.000 0.052 0.000 0.863 788 D CB -0.010 40.816 40.800 0.043 0.000 0.973 788 D HN 0.439 nan 8.370 nan 0.000 0.501 789 N N -0.612 118.146 118.700 0.097 0.000 2.171 789 N HA -0.128 4.612 4.740 0.000 0.000 0.184 789 N C 1.366 176.967 175.510 0.151 0.000 1.021 789 N CA 0.403 53.524 53.050 0.120 0.000 0.854 789 N CB -0.228 38.362 38.487 0.171 0.000 0.994 789 N HN 0.094 nan 8.380 nan 0.000 0.426 790 F N 2.866 122.739 119.950 -0.129 0.000 2.307 790 F HA -0.128 4.399 4.527 0.000 0.000 0.301 790 F C 2.001 177.689 175.800 -0.186 0.000 1.076 790 F CA 1.069 58.778 58.000 -0.485 0.000 1.383 790 F CB -0.110 38.540 39.000 -0.584 0.000 1.055 790 F HN -0.014 nan 8.300 nan 0.000 0.526 791 E N 0.285 120.394 120.200 -0.151 0.000 2.001 791 E HA -0.146 4.204 4.350 0.000 0.000 0.193 791 E C 2.570 179.065 176.600 -0.175 0.000 0.994 791 E CA 1.634 57.903 56.400 -0.217 0.000 0.815 791 E CB -1.163 28.475 29.700 -0.103 0.000 0.770 791 E HN 0.269 nan 8.360 nan 0.000 0.453 792 V N 2.186 122.057 119.914 -0.071 0.000 2.278 792 V HA -0.293 3.827 4.120 0.000 0.000 0.251 792 V C 2.243 178.316 176.094 -0.035 0.000 1.062 792 V CA 2.145 64.416 62.300 -0.048 0.000 1.038 792 V CB -0.757 31.058 31.823 -0.014 0.000 0.646 792 V HN 0.141 nan 8.190 nan 0.000 0.447 793 F N 1.251 121.118 119.950 -0.139 0.000 2.015 793 F HA -0.296 4.231 4.527 0.001 0.000 0.297 793 F C 2.642 178.336 175.800 -0.178 0.000 1.141 793 F CA 2.323 60.263 58.000 -0.100 0.000 1.192 793 F CB -0.885 38.098 39.000 -0.028 0.000 0.957 793 F HN 0.107 nan 8.300 nan 0.000 0.491 794 Q N 0.721 120.167 119.800 -0.590 0.000 2.165 794 Q HA -0.295 4.045 4.340 0.000 0.000 0.215 794 Q C 2.132 177.854 176.000 -0.464 0.000 1.010 794 Q CA 2.762 58.161 55.803 -0.672 0.000 0.896 794 Q CB -0.664 27.713 28.738 -0.602 0.000 0.956 794 Q HN 0.605 nan 8.270 nan 0.000 0.413 795 K N -0.248 119.962 120.400 -0.316 0.000 2.103 795 K HA -0.031 4.289 4.320 0.000 0.000 0.204 795 K C 2.179 178.665 176.600 -0.190 0.000 1.052 795 K CA 0.778 56.936 56.287 -0.214 0.000 0.945 795 K CB -0.058 32.352 32.500 -0.151 0.000 0.722 795 K HN 0.144 nan 8.250 nan 0.000 0.443 796 I N 2.200 122.656 120.570 -0.189 0.000 2.208 796 I HA -0.237 3.934 4.170 0.000 0.000 0.245 796 I C 2.361 178.392 176.117 -0.143 0.000 1.097 796 I CA 1.361 62.585 61.300 -0.126 0.000 1.363 796 I CB -1.201 36.768 38.000 -0.051 0.000 1.051 796 I HN 0.177 nan 8.210 nan 0.000 0.413 797 I N -0.936 119.481 120.570 -0.255 0.000 3.010 797 I HA -0.046 4.124 4.170 0.000 0.000 0.271 797 I C 0.789 176.827 176.117 -0.133 0.000 1.293 797 I CA 0.510 61.689 61.300 -0.203 0.000 1.452 797 I CB -0.970 36.836 38.000 -0.325 0.000 1.082 797 I HN 0.052 nan 8.210 nan 0.000 0.484 798 D N 0.000 120.322 120.400 -0.131 0.000 6.856 798 D HA 0.000 4.640 4.640 0.000 0.000 0.175 798 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 798 D CB 0.000 40.740 40.800 -0.099 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683