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_C 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 RSSNVGVYKD SGDKDEFAKK DATA SEQUENCE ESVKKIAGYL 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 0.000 176.306 176.300 0.009 0.000 0.893 292 R CA 0.000 56.102 56.100 0.003 0.000 0.921 292 R CB 0.000 30.306 30.300 0.010 0.000 0.687 293 I N 2.931 123.511 120.570 0.017 0.000 2.578 293 I HA -0.039 4.131 4.170 -0.000 0.000 0.286 293 I C 0.425 176.568 176.117 0.042 0.000 1.126 293 I CA 0.348 61.666 61.300 0.031 0.000 1.380 293 I CB 0.326 38.363 38.000 0.062 0.000 1.408 293 I HN 0.483 nan 8.210 nan 0.000 0.532 294 D N 7.416 127.832 120.400 0.027 0.000 2.598 294 D HA 0.075 4.714 4.640 -0.000 0.000 0.231 294 D C -0.371 175.947 176.300 0.030 0.000 1.127 294 D CA 0.264 54.280 54.000 0.026 0.000 1.126 294 D CB 0.130 40.940 40.800 0.017 0.000 1.124 294 D HN 0.166 nan 8.370 nan 0.000 0.485 295 V N 3.207 123.148 119.914 0.044 0.000 3.093 295 V HA 0.462 4.582 4.120 -0.000 0.000 0.320 295 V C 0.176 176.296 176.094 0.043 0.000 1.093 295 V CA -0.896 61.428 62.300 0.039 0.000 1.016 295 V CB 1.855 33.714 31.823 0.061 0.000 1.096 295 V HN 0.324 nan 8.190 nan 0.000 0.452 296 L N 3.026 124.274 121.223 0.042 0.000 2.387 296 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 296 L C -0.107 176.814 176.870 0.085 0.000 1.059 296 L CA -0.693 54.183 54.840 0.060 0.000 0.801 296 L CB 1.487 43.583 42.059 0.062 0.000 1.223 296 L HN 0.580 nan 8.230 nan 0.000 0.456 297 K N -0.184 120.276 120.400 0.099 0.000 2.466 297 K HA 0.510 4.830 4.320 -0.000 0.000 0.260 297 K C -0.007 176.689 176.600 0.160 0.000 1.011 297 K CA -0.283 56.080 56.287 0.127 0.000 0.871 297 K CB 1.924 34.479 32.500 0.092 0.000 1.404 297 K HN 0.733 nan 8.250 nan 0.000 0.450 298 G N 1.474 110.391 108.800 0.195 0.000 2.551 298 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.383 298 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.383 298 G C 0.976 176.040 174.900 0.274 0.000 1.370 298 G CA 1.207 46.429 45.100 0.203 0.000 0.940 298 G HN 0.801 nan 8.290 nan 0.000 0.524 299 E N -0.061 120.251 120.200 0.187 0.000 2.149 299 E HA -0.242 4.108 4.350 -0.000 0.000 0.215 299 E C 2.453 179.122 176.600 0.116 0.000 1.055 299 E CA 2.645 59.136 56.400 0.153 0.000 0.870 299 E CB -0.374 29.376 29.700 0.083 0.000 0.764 299 E HN 0.634 nan 8.360 nan 0.000 0.463 300 K N -0.884 119.573 120.400 0.094 0.000 2.147 300 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 300 K C 2.030 178.673 176.600 0.072 0.000 1.049 300 K CA 1.132 57.458 56.287 0.064 0.000 0.936 300 K CB -0.155 32.377 32.500 0.054 0.000 0.722 300 K HN 0.246 nan 8.250 nan 0.000 0.446 301 A N 0.886 123.789 122.820 0.138 0.000 1.898 301 A HA -0.072 4.247 4.320 -0.000 0.000 0.214 301 A C 2.008 179.651 177.584 0.098 0.000 1.183 301 A CA 0.726 52.867 52.037 0.174 0.000 0.622 301 A CB -0.387 18.784 19.000 0.285 0.000 0.824 301 A HN 0.244 nan 8.150 nan 0.000 0.444 302 L N -0.029 121.264 121.223 0.116 0.000 2.131 302 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 302 L C 2.056 178.745 176.870 -0.302 0.000 1.092 302 L CA 2.091 56.795 54.840 -0.227 0.000 0.759 302 L CB -0.438 41.631 42.059 0.016 0.000 0.903 302 L HN 0.307 nan 8.230 nan 0.000 0.435 303 K N -0.534 119.789 120.400 -0.129 0.000 2.097 303 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 303 K C 1.976 178.483 176.600 -0.155 0.000 1.050 303 K CA 1.218 57.430 56.287 -0.125 0.000 0.938 303 K CB -0.288 32.179 32.500 -0.055 0.000 0.718 303 K HN 0.486 nan 8.250 nan 0.000 0.442 304 A N 1.063 123.801 122.820 -0.136 0.000 2.119 304 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 304 A C 2.075 179.542 177.584 -0.195 0.000 1.152 304 A CA 1.489 53.456 52.037 -0.118 0.000 0.708 304 A CB -0.375 18.596 19.000 -0.049 0.000 0.805 304 A HN 0.367 nan 8.150 nan 0.000 0.460 305 S N -1.384 114.078 115.700 -0.396 0.000 2.371 305 S HA 0.267 4.737 4.470 -0.000 0.000 0.224 305 S C 1.720 176.050 174.600 -0.450 0.000 1.029 305 S CA 1.594 59.433 58.200 -0.601 0.000 0.978 305 S CB -0.471 61.767 63.200 -1.604 0.000 0.833 305 S HN 1.838 nan 8.310 nan 0.000 0.466 306 G N 0.240 108.802 108.800 -0.398 0.000 2.194 306 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 306 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 306 G C -0.134 174.576 174.900 -0.316 0.000 0.987 306 G CA 0.189 45.127 45.100 -0.270 0.000 0.635 306 G HN 0.526 nan 8.290 nan 0.000 0.520 307 L N 1.050 121.943 121.223 -0.550 0.000 2.453 307 L HA 0.550 4.890 4.340 -0.000 0.000 0.261 307 L C 1.215 177.855 176.870 -0.382 0.000 1.179 307 L CA -0.368 54.111 54.840 -0.602 0.000 0.813 307 L CB 1.209 42.706 42.059 -0.936 0.000 1.110 307 L HN 0.007 nan 8.230 nan 0.000 0.466 308 V N 4.287 124.036 119.914 -0.275 0.000 2.521 308 V HA 0.056 4.176 4.120 -0.000 0.000 0.286 308 V C -1.397 174.512 176.094 -0.309 0.000 1.034 308 V CA -0.816 61.275 62.300 -0.349 0.000 1.045 308 V CB 0.842 32.230 31.823 -0.726 0.000 0.974 308 V HN 0.738 nan 8.190 nan 0.000 0.480 309 P HA -0.178 nan 4.420 nan 0.000 0.215 309 P C 1.424 178.696 177.300 -0.046 0.000 1.163 309 P CA 1.231 64.271 63.100 -0.100 0.000 0.894 309 P CB 0.290 31.958 31.700 -0.052 0.000 0.791 310 E N -1.372 118.786 120.200 -0.069 0.000 2.065 310 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 310 E C 2.002 178.631 176.600 0.048 0.000 1.016 310 E CA 1.581 57.989 56.400 0.012 0.000 0.818 310 E CB -1.169 28.549 29.700 0.031 0.000 0.749 310 E HN 0.549 nan 8.360 nan 0.000 0.453 311 H N -0.640 118.308 119.070 -0.204 0.000 2.352 311 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 311 H C 2.029 176.912 175.328 -0.742 0.000 1.097 311 H CA 0.573 56.332 56.048 -0.482 0.000 1.311 311 H CB -0.053 29.456 29.762 -0.421 0.000 1.377 311 H HN 0.245 nan 8.280 nan 0.000 0.504 312 A N 1.074 123.734 122.820 -0.267 0.000 1.969 312 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 312 A C 1.801 179.576 177.584 0.318 0.000 1.169 312 A CA 1.736 53.735 52.037 -0.063 0.000 0.635 312 A CB -0.138 18.758 19.000 -0.173 0.000 0.810 312 A HN 0.311 nan 8.150 nan 0.000 0.445 313 D N 0.227 120.785 120.400 0.263 0.000 2.084 313 D HA -0.040 4.600 4.640 -0.000 0.000 0.196 313 D C 2.265 178.688 176.300 0.205 0.000 0.985 313 D CA 1.577 55.740 54.000 0.271 0.000 0.826 313 D CB -0.549 40.346 40.800 0.160 0.000 0.978 313 D HN 0.386 nan 8.370 nan 0.000 0.456 314 A N 0.242 123.129 122.820 0.111 0.000 2.032 314 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 314 A C 2.072 179.852 177.584 0.326 0.000 1.165 314 A CA 0.983 53.107 52.037 0.146 0.000 0.645 314 A CB -1.077 17.954 19.000 0.052 0.000 0.807 314 A HN 0.284 nan 8.150 nan 0.000 0.453 315 F N -0.844 119.236 119.950 0.217 0.000 2.615 315 F HA -0.020 4.506 4.527 -0.000 0.000 0.297 315 F C 2.274 178.208 175.800 0.222 0.000 1.124 315 F CA 0.516 58.652 58.000 0.227 0.000 1.451 315 F CB 0.036 39.203 39.000 0.278 0.000 1.103 315 F HN 0.179 nan 8.300 nan 0.000 0.569 316 K N 0.719 121.362 120.400 0.406 0.000 2.097 316 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 316 K C 1.871 178.579 176.600 0.180 0.000 1.049 316 K CA 1.111 57.557 56.287 0.265 0.000 0.933 316 K CB 0.027 32.625 32.500 0.163 0.000 0.717 316 K HN -0.011 nan 8.250 nan 0.000 0.442 317 K N 0.983 121.497 120.400 0.189 0.000 1.977 317 K HA -0.163 4.157 4.320 -0.000 0.000 0.218 317 K C 1.839 178.521 176.600 0.136 0.000 1.051 317 K CA 1.557 57.932 56.287 0.146 0.000 0.953 317 K CB -0.437 32.161 32.500 0.163 0.000 0.727 317 K HN -0.030 nan 8.250 nan 0.000 0.445 318 I N 0.930 121.602 120.570 0.170 0.000 2.185 318 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 318 I C 2.122 178.296 176.117 0.094 0.000 1.088 318 I CA 1.822 63.200 61.300 0.130 0.000 1.347 318 I CB -0.780 37.297 38.000 0.128 0.000 1.041 318 I HN 0.243 nan 8.210 nan 0.000 0.415 319 A N -0.304 122.575 122.820 0.099 0.000 1.940 319 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 319 A C 2.452 180.048 177.584 0.020 0.000 1.176 319 A CA 1.896 53.962 52.037 0.049 0.000 0.631 319 A CB -0.497 18.532 19.000 0.048 0.000 0.814 319 A HN 0.313 nan 8.150 nan 0.000 0.446 320 R N -0.750 119.772 120.500 0.036 0.000 2.051 320 R HA -0.012 4.328 4.340 -0.000 0.000 0.225 320 R C 2.309 178.625 176.300 0.027 0.000 1.155 320 R CA 1.355 57.467 56.100 0.020 0.000 0.945 320 R CB -0.435 29.880 30.300 0.025 0.000 0.840 320 R HN 0.718 nan 8.270 nan 0.000 0.432 321 E N 0.366 120.591 120.200 0.042 0.000 2.055 321 E HA -0.197 4.153 4.350 -0.000 0.000 0.209 321 E C -0.242 176.379 176.600 0.034 0.000 1.036 321 E CA 1.195 57.619 56.400 0.040 0.000 0.849 321 E CB -0.125 29.609 29.700 0.056 0.000 0.767 321 E HN 0.142 nan 8.360 nan 0.000 0.461 322 L N 1.548 122.800 121.223 0.047 0.000 2.397 322 L HA 0.106 4.446 4.340 -0.000 0.000 0.271 322 L C 0.649 177.546 176.870 0.045 0.000 1.148 322 L CA -0.160 54.708 54.840 0.046 0.000 0.825 322 L CB 0.473 42.572 42.059 0.068 0.000 1.117 322 L HN 0.225 nan 8.230 nan 0.000 0.456 323 N N 1.838 120.565 118.700 0.044 0.000 2.801 323 N HA 0.145 4.885 4.740 -0.000 0.000 0.235 323 N C -1.036 174.577 175.510 0.171 0.000 1.069 323 N CA -0.058 53.038 53.050 0.075 0.000 0.946 323 N CB 0.816 39.334 38.487 0.051 0.000 1.212 323 N HN 0.649 nan 8.380 nan 0.000 0.509 324 T N 2.513 117.126 114.554 0.099 0.000 3.105 324 T HA 0.225 4.575 4.350 -0.000 0.000 0.321 324 T C -1.385 173.353 174.700 0.063 0.000 1.135 324 T CA -0.417 61.777 62.100 0.156 0.000 1.053 324 T CB 0.475 69.433 68.868 0.149 0.000 1.133 324 T HN 0.259 nan 8.240 nan 0.000 0.463 325 Y N 3.970 124.264 120.300 -0.010 0.000 2.442 325 Y HA 0.472 5.022 4.550 -0.000 0.000 0.330 325 Y C 0.781 176.672 175.900 -0.015 0.000 1.129 325 Y CA -0.368 57.713 58.100 -0.032 0.000 1.365 325 Y CB 0.468 38.888 38.460 -0.067 0.000 1.233 325 Y HN 0.457 nan 8.280 nan 0.000 0.529 326 I N 5.697 126.313 120.570 0.076 0.000 2.355 326 I HA 0.250 4.419 4.170 -0.000 0.000 0.288 326 I C -1.264 174.731 176.117 -0.204 0.000 0.999 326 I CA -0.696 60.533 61.300 -0.118 0.000 1.163 326 I CB 0.866 38.749 38.000 -0.195 0.000 1.316 326 I HN 0.302 nan 8.210 nan 0.000 0.454 327 L N 7.154 128.255 121.223 -0.202 0.000 2.305 327 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 327 L C -0.542 176.238 176.870 -0.151 0.000 1.013 327 L CA -0.015 54.775 54.840 -0.084 0.000 0.819 327 L CB 0.740 42.913 42.059 0.190 0.000 1.227 327 L HN 0.302 nan 8.230 nan 0.000 0.417 328 F N 1.541 121.585 119.950 0.156 0.000 2.483 328 F HA 0.656 5.183 4.527 -0.000 0.000 0.329 328 F C 0.769 176.681 175.800 0.186 0.000 1.064 328 F CA -0.764 57.350 58.000 0.190 0.000 0.986 328 F CB 1.246 40.360 39.000 0.189 0.000 1.218 328 F HN 0.306 nan 8.300 nan 0.000 0.484 329 R N 0.955 121.710 120.500 0.424 0.000 2.643 329 R HA 0.418 4.758 4.340 -0.000 0.000 0.272 329 R C -2.547 173.878 176.300 0.210 0.000 0.995 329 R CA -1.842 54.433 56.100 0.291 0.000 1.032 329 R CB 0.831 31.322 30.300 0.318 0.000 1.126 329 R HN 0.256 nan 8.270 nan 0.000 0.505 330 P HA -0.113 nan 4.420 nan 0.000 0.266 330 P C -0.933 176.404 177.300 0.061 0.000 1.180 330 P CA 0.369 63.508 63.100 0.065 0.000 0.765 330 P CB 0.428 32.164 31.700 0.061 0.000 0.806 331 V N 3.105 123.017 119.914 -0.003 0.000 2.531 331 V HA 0.215 4.335 4.120 -0.000 0.000 0.301 331 V C 0.304 176.394 176.094 -0.006 0.000 1.034 331 V CA -0.957 61.353 62.300 0.016 0.000 0.865 331 V CB 1.543 33.356 31.823 -0.016 0.000 0.995 331 V HN 0.551 nan 8.190 nan 0.000 0.424 332 N N 3.727 122.437 118.700 0.017 0.000 2.160 332 N HA -0.090 4.650 4.740 -0.000 0.000 0.283 332 N C 1.067 176.559 175.510 -0.029 0.000 1.363 332 N CA 0.625 53.675 53.050 0.001 0.000 0.848 332 N CB 0.470 38.957 38.487 0.000 0.000 1.127 332 N HN 0.639 nan 8.380 nan 0.000 0.493 333 K N 3.128 123.507 120.400 -0.035 0.000 2.280 333 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 333 K C 1.121 177.687 176.600 -0.057 0.000 1.047 333 K CA 0.702 56.956 56.287 -0.055 0.000 0.942 333 K CB 0.182 32.654 32.500 -0.047 0.000 0.739 333 K HN 0.493 nan 8.250 nan 0.000 0.457 334 L N -0.587 120.607 121.223 -0.049 0.000 2.591 334 L HA 0.114 4.454 4.340 -0.000 0.000 0.228 334 L C 1.683 178.490 176.870 -0.106 0.000 1.133 334 L CA 0.753 55.553 54.840 -0.067 0.000 0.880 334 L CB -0.523 41.503 42.059 -0.054 0.000 1.033 334 L HN 0.079 nan 8.230 nan 0.000 0.450 335 A N -0.961 121.800 122.820 -0.098 0.000 2.115 335 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 335 A C 2.145 179.666 177.584 -0.105 0.000 1.169 335 A CA 0.796 52.758 52.037 -0.126 0.000 0.787 335 A CB -0.216 18.728 19.000 -0.093 0.000 0.858 335 A HN 0.320 nan 8.150 nan 0.000 0.474 336 T N 1.150 115.653 114.554 -0.084 0.000 2.624 336 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 336 T C 1.682 176.323 174.700 -0.099 0.000 1.041 336 T CA 2.101 64.150 62.100 -0.086 0.000 1.159 336 T CB -0.620 68.183 68.868 -0.109 0.000 0.863 336 T HN 0.688 nan 8.240 nan 0.000 0.434 337 N N 0.601 119.241 118.700 -0.098 0.000 2.244 337 N HA 0.040 4.780 4.740 -0.000 0.000 0.183 337 N C 1.852 177.313 175.510 -0.081 0.000 1.016 337 N CA 0.586 53.584 53.050 -0.087 0.000 0.866 337 N CB -0.247 38.194 38.487 -0.076 0.000 0.980 337 N HN 0.298 nan 8.380 nan 0.000 0.430 338 L N 0.773 121.926 121.223 -0.117 0.000 2.027 338 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 338 L C 2.152 178.996 176.870 -0.044 0.000 1.074 338 L CA 0.912 55.672 54.840 -0.132 0.000 0.745 338 L CB -0.388 41.492 42.059 -0.299 0.000 0.898 338 L HN 0.184 nan 8.230 nan 0.000 0.433 339 I N 0.132 120.679 120.570 -0.038 0.000 2.127 339 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 339 I C 2.739 178.960 176.117 0.173 0.000 1.075 339 I CA 1.494 62.824 61.300 0.051 0.000 1.334 339 I CB -0.365 37.584 38.000 -0.085 0.000 1.040 339 I HN 0.261 nan 8.210 nan 0.000 0.405 340 K N 1.125 121.537 120.400 0.019 0.000 2.074 340 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 340 K C 2.004 178.652 176.600 0.079 0.000 1.048 340 K CA 2.016 58.305 56.287 0.003 0.000 0.926 340 K CB -0.149 32.283 32.500 -0.113 0.000 0.713 340 K HN 0.391 nan 8.250 nan 0.000 0.444 341 S N -0.804 114.918 115.700 0.037 0.000 2.720 341 S HA 0.102 4.572 4.470 -0.000 0.000 0.222 341 S C 1.015 175.621 174.600 0.009 0.000 0.958 341 S CA 0.480 58.691 58.200 0.018 0.000 0.943 341 S CB -0.066 63.133 63.200 -0.002 0.000 0.779 341 S HN 0.579 nan 8.310 nan 0.000 0.526 342 G N 0.120 108.954 108.800 0.057 0.000 2.137 342 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 342 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 342 G C -0.020 174.812 174.900 -0.112 0.000 1.002 342 G CA -0.086 44.924 45.100 -0.151 0.000 0.702 342 G HN 0.672 nan 8.290 nan 0.000 0.515 343 V N 0.892 120.838 119.914 0.053 0.000 2.715 343 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 343 V C 1.330 177.491 176.094 0.112 0.000 1.054 343 V CA 0.054 62.386 62.300 0.053 0.000 1.077 343 V CB 1.194 33.032 31.823 0.024 0.000 0.972 343 V HN 1.250 nan 8.190 nan 0.000 0.484 344 A N 4.110 126.973 122.820 0.073 0.000 2.477 344 A HA 0.493 4.813 4.320 -0.000 0.000 0.246 344 A C 0.736 178.373 177.584 0.089 0.000 1.078 344 A CA 0.328 52.423 52.037 0.096 0.000 0.770 344 A CB 0.037 19.065 19.000 0.046 0.000 1.011 344 A HN 1.073 nan 8.150 nan 0.000 0.494 345 T N 0.010 114.612 114.554 0.081 0.000 2.862 345 T HA 0.596 4.946 4.350 -0.000 0.000 0.276 345 T C -0.111 174.603 174.700 0.022 0.000 0.974 345 T CA -0.612 61.495 62.100 0.012 0.000 0.966 345 T CB 0.741 69.567 68.868 -0.070 0.000 1.072 345 T HN 0.801 nan 8.240 nan 0.000 0.538 346 K N 0.021 120.437 120.400 0.026 0.000 2.156 346 K HA 0.730 5.049 4.320 -0.000 0.000 0.254 346 K C 0.243 176.880 176.600 0.062 0.000 0.950 346 K CA -1.097 55.212 56.287 0.038 0.000 0.849 346 K CB 1.601 34.128 32.500 0.045 0.000 1.100 346 K HN 0.768 nan 8.250 nan 0.000 0.434 347 G N 1.181 110.003 108.800 0.036 0.000 2.613 347 G HA2 0.249 4.209 3.960 -0.000 0.000 0.303 347 G HA3 0.249 4.209 3.960 -0.000 0.000 0.303 347 G C 0.514 175.421 174.900 0.011 0.000 1.312 347 G CA -1.204 43.932 45.100 0.060 0.000 1.036 347 G HN 0.613 nan 8.290 nan 0.000 0.513 348 L N 0.040 121.257 121.223 -0.009 0.000 2.353 348 L HA -0.095 4.245 4.340 -0.000 0.000 0.220 348 L C 2.362 179.031 176.870 -0.335 0.000 1.133 348 L CA 1.305 56.084 54.840 -0.103 0.000 0.798 348 L CB -0.447 41.578 42.059 -0.056 0.000 0.922 348 L HN 0.759 nan 8.230 nan 0.000 0.445 349 N N -0.815 117.719 118.700 -0.278 0.000 2.521 349 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 349 N C -0.003 175.329 175.510 -0.297 0.000 1.146 349 N CA -0.107 52.714 53.050 -0.381 0.000 0.893 349 N CB 0.315 38.433 38.487 -0.616 0.000 0.975 349 N HN 0.063 nan 8.380 nan 0.000 0.451 350 V N 0.912 120.674 119.914 -0.253 0.000 2.419 350 V HA 0.143 4.262 4.120 -0.000 0.000 0.287 350 V C -0.453 175.607 176.094 -0.058 0.000 1.017 350 V CA -0.661 61.569 62.300 -0.117 0.000 0.844 350 V CB 1.149 32.956 31.823 -0.027 0.000 1.011 350 V HN 0.260 nan 8.190 nan 0.000 0.429 351 H N 2.427 121.499 119.070 0.004 0.000 2.622 351 H HA 0.283 4.838 4.556 -0.000 0.000 0.269 351 H C 1.580 176.904 175.328 -0.007 0.000 0.977 351 H CA 0.106 56.143 56.048 -0.017 0.000 1.179 351 H CB 1.013 30.743 29.762 -0.055 0.000 1.458 351 H HN 0.746 nan 8.280 nan 0.000 0.531 352 G N 1.533 110.404 108.800 0.118 0.000 2.484 352 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.235 352 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.235 352 G C -0.016 174.928 174.900 0.073 0.000 1.282 352 G CA -0.430 44.715 45.100 0.074 0.000 0.857 352 G HN 0.094 nan 8.290 nan 0.000 0.571 353 K N 0.519 120.955 120.400 0.060 0.000 2.098 353 K HA 0.319 4.639 4.320 -0.000 0.000 0.257 353 K C 0.865 177.499 176.600 0.058 0.000 0.999 353 K CA -0.362 55.962 56.287 0.063 0.000 0.924 353 K CB 1.366 33.905 32.500 0.064 0.000 1.028 353 K HN 0.640 nan 8.250 nan 0.000 0.466 354 S N -0.621 115.112 115.700 0.054 0.000 2.652 354 S HA 0.257 4.727 4.470 -0.000 0.000 0.270 354 S C 0.348 174.966 174.600 0.030 0.000 1.243 354 S CA -0.701 57.520 58.200 0.035 0.000 0.999 354 S CB 1.394 64.605 63.200 0.019 0.000 0.973 354 S HN 0.498 nan 8.310 nan 0.000 0.544 355 S N -0.181 115.509 115.700 -0.017 0.000 2.646 355 S HA 0.465 4.935 4.470 -0.000 0.000 0.276 355 S C -0.575 174.012 174.600 -0.021 0.000 1.222 355 S CA -0.375 57.793 58.200 -0.054 0.000 1.014 355 S CB 0.620 63.673 63.200 -0.246 0.000 0.991 355 S HN 0.881 nan 8.310 nan 0.000 0.533 356 D N 1.185 121.626 120.400 0.068 0.000 2.692 356 D HA 0.214 4.854 4.640 -0.000 0.000 0.290 356 D C -0.245 176.190 176.300 0.225 0.000 1.455 356 D CA -0.430 53.638 54.000 0.113 0.000 0.796 356 D CB -0.376 40.511 40.800 0.145 0.000 1.131 356 D HN 0.579 nan 8.370 nan 0.000 0.467 357 W N -0.477 120.806 121.300 -0.027 0.000 3.059 357 W HA 0.498 5.158 4.660 -0.000 0.000 0.329 357 W C 0.047 176.510 176.519 -0.092 0.000 1.246 357 W CA -0.706 56.618 57.345 -0.035 0.000 1.190 357 W CB 0.499 29.959 29.460 -0.001 0.000 1.423 357 W HN 0.415 nan 8.180 nan 0.000 0.571 358 G N 1.647 110.436 108.800 -0.017 0.000 2.877 358 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.279 358 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.279 358 G C -1.156 173.437 174.900 -0.512 0.000 1.431 358 G CA -0.123 44.719 45.100 -0.430 0.000 0.883 358 G HN 0.532 nan 8.290 nan 0.000 0.547 359 P HA -0.039 nan 4.420 nan 0.000 0.223 359 P C 1.332 178.426 177.300 -0.343 0.000 1.144 359 P CA 1.700 64.535 63.100 -0.442 0.000 0.783 359 P CB 0.132 31.542 31.700 -0.483 0.000 0.771 360 V N -0.766 118.875 119.914 -0.454 0.000 3.444 360 V HA 0.373 4.493 4.120 -0.000 0.000 0.308 360 V C 0.793 176.783 176.094 -0.174 0.000 1.371 360 V CA -0.268 61.874 62.300 -0.264 0.000 1.141 360 V CB -1.047 30.570 31.823 -0.345 0.000 1.037 360 V HN 0.035 nan 8.190 nan 0.000 0.433 361 A N -0.049 122.635 122.820 -0.226 0.000 2.565 361 A HA 0.459 4.778 4.320 -0.000 0.000 0.237 361 A C 1.704 179.207 177.584 -0.135 0.000 1.053 361 A CA 0.918 52.855 52.037 -0.167 0.000 0.755 361 A CB -0.442 18.485 19.000 -0.121 0.000 0.980 361 A HN 1.619 nan 8.150 nan 0.000 0.506 362 G N 1.003 109.718 108.800 -0.142 0.000 2.317 362 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 362 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 362 G C 0.254 174.981 174.900 -0.289 0.000 1.042 362 G CA 0.570 45.529 45.100 -0.235 0.000 0.623 362 G HN 0.827 nan 8.290 nan 0.000 0.509 363 Y N 0.629 120.875 120.300 -0.090 0.000 2.408 363 Y HA 0.682 5.232 4.550 -0.000 0.000 0.324 363 Y C 1.160 177.021 175.900 -0.064 0.000 1.302 363 Y CA -0.953 57.102 58.100 -0.074 0.000 1.384 363 Y CB 0.707 39.111 38.460 -0.093 0.000 1.367 363 Y HN 0.021 nan 8.280 nan 0.000 0.525 364 I N 4.294 124.958 120.570 0.157 0.000 2.310 364 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 364 I C -2.558 173.600 176.117 0.068 0.000 1.073 364 I CA -2.253 59.097 61.300 0.085 0.000 1.216 364 I CB 0.338 38.391 38.000 0.087 0.000 1.415 364 I HN 0.194 nan 8.210 nan 0.000 0.480 365 P HA 0.000 nan 4.420 nan 0.000 0.271 365 P C 0.670 178.014 177.300 0.073 0.000 1.216 365 P CA -0.152 62.949 63.100 0.002 0.000 0.771 365 P CB 1.179 32.827 31.700 -0.087 0.000 0.864 366 F N 2.780 122.707 119.950 -0.040 0.000 2.102 366 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 366 F C 0.900 176.713 175.800 0.021 0.000 1.105 366 F CA 1.325 59.321 58.000 -0.007 0.000 1.239 366 F CB -0.431 38.561 39.000 -0.012 0.000 0.991 366 F HN 0.209 nan 8.300 nan 0.000 0.474 367 D N 1.104 121.497 120.400 -0.011 0.000 2.374 367 D HA 0.000 4.640 4.640 -0.000 0.000 0.240 367 D C 0.913 177.203 176.300 -0.016 0.000 1.229 367 D CA 0.075 54.047 54.000 -0.046 0.000 0.895 367 D CB 0.621 41.511 40.800 0.151 0.000 1.046 367 D HN 0.276 nan 8.370 nan 0.000 0.498 368 Q N 2.351 122.123 119.800 -0.047 0.000 2.508 368 Q HA -0.150 4.190 4.340 -0.000 0.000 0.214 368 Q C 0.658 176.738 176.000 0.134 0.000 0.979 368 Q CA 0.652 56.472 55.803 0.028 0.000 0.911 368 Q CB 0.103 28.844 28.738 0.006 0.000 0.969 368 Q HN 0.592 nan 8.270 nan 0.000 0.504 369 D N -0.262 120.257 120.400 0.198 0.000 2.363 369 D HA -0.025 4.614 4.640 -0.000 0.000 0.220 369 D C 1.320 177.873 176.300 0.422 0.000 0.994 369 D CA 0.317 54.539 54.000 0.371 0.000 0.890 369 D CB 0.169 41.252 40.800 0.472 0.000 0.906 369 D HN 0.187 nan 8.370 nan 0.000 0.530 370 L N -0.124 121.204 121.223 0.175 0.000 2.567 370 L HA 0.146 4.486 4.340 -0.000 0.000 0.225 370 L C 1.302 178.149 176.870 -0.039 0.000 1.119 370 L CA -0.143 54.677 54.840 -0.033 0.000 0.871 370 L CB -0.178 41.699 42.059 -0.303 0.000 1.036 370 L HN 0.038 nan 8.230 nan 0.000 0.459 371 S N 0.018 115.802 115.700 0.140 0.000 2.625 371 S HA 0.044 4.514 4.470 -0.000 0.000 0.262 371 S C 1.236 176.044 174.600 0.346 0.000 1.223 371 S CA -0.522 57.764 58.200 0.143 0.000 0.993 371 S CB 0.665 63.934 63.200 0.115 0.000 1.051 371 S HN 0.308 nan 8.310 nan 0.000 0.562 372 K N -0.448 120.109 120.400 0.262 0.000 2.439 372 K HA 0.083 4.403 4.320 -0.000 0.000 0.197 372 K C 0.769 177.519 176.600 0.250 0.000 1.041 372 K CA 0.773 57.242 56.287 0.302 0.000 0.970 372 K CB -0.250 32.365 32.500 0.193 0.000 0.773 372 K HN 0.300 nan 8.250 nan 0.000 0.479 373 K N 1.606 122.136 120.400 0.216 0.000 2.551 373 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 373 K C -0.405 176.316 176.600 0.202 0.000 1.033 373 K CA -0.173 56.210 56.287 0.160 0.000 1.187 373 K CB -0.626 31.941 32.500 0.111 0.000 0.900 373 K HN 0.315 nan 8.250 nan 0.000 0.499 374 H N -0.369 118.819 119.070 0.197 0.000 3.038 374 H HA 0.139 4.695 4.556 -0.000 0.000 0.338 374 H C 1.445 176.834 175.328 0.102 0.000 1.041 374 H CA 1.555 57.731 56.048 0.212 0.000 1.394 374 H CB 0.293 30.203 29.762 0.248 0.000 1.357 374 H HN 0.369 nan 8.280 nan 0.000 0.600 375 G N 3.521 112.038 108.800 -0.471 0.000 2.267 375 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 375 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 375 G C 0.042 174.847 174.900 -0.158 0.000 0.998 375 G CA 0.485 45.313 45.100 -0.454 0.000 0.620 375 G HN 0.741 nan 8.290 nan 0.000 0.529 376 Q N 0.577 120.340 119.800 -0.062 0.000 2.503 376 Q HA 0.476 4.816 4.340 -0.000 0.000 0.227 376 Q C 1.229 177.232 176.000 0.004 0.000 1.109 376 Q CA 0.131 55.920 55.803 -0.023 0.000 0.922 376 Q CB 1.156 29.893 28.738 -0.001 0.000 1.249 376 Q HN 0.603 nan 8.270 nan 0.000 0.530 377 Q N 2.167 121.966 119.800 -0.002 0.000 2.118 377 Q HA -0.276 4.064 4.340 -0.000 0.000 0.211 377 Q C 1.415 177.425 176.000 0.017 0.000 0.998 377 Q CA 1.790 57.600 55.803 0.013 0.000 0.872 377 Q CB 0.040 28.781 28.738 0.005 0.000 0.925 377 Q HN 0.699 nan 8.270 nan 0.000 0.414 378 L N 0.090 121.320 121.223 0.011 0.000 2.056 378 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 378 L C 2.294 179.174 176.870 0.016 0.000 1.078 378 L CA 1.956 56.804 54.840 0.013 0.000 0.749 378 L CB -0.675 41.391 42.059 0.011 0.000 0.901 378 L HN 0.356 nan 8.230 nan 0.000 0.433 379 A N -1.320 121.511 122.820 0.019 0.000 1.873 379 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 379 A C 2.252 179.854 177.584 0.029 0.000 1.186 379 A CA 1.875 53.926 52.037 0.023 0.000 0.616 379 A CB -1.074 17.945 19.000 0.031 0.000 0.823 379 A HN 0.238 nan 8.150 nan 0.000 0.442 380 V N 0.082 120.022 119.914 0.043 0.000 2.324 380 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 380 V C 2.461 178.568 176.094 0.022 0.000 1.060 380 V CA 2.475 64.806 62.300 0.052 0.000 1.042 380 V CB -0.866 31.007 31.823 0.084 0.000 0.650 380 V HN 0.650 nan 8.190 nan 0.000 0.450 381 E N -0.293 119.918 120.200 0.019 0.000 2.077 381 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 381 E C 2.252 178.850 176.600 -0.004 0.000 0.989 381 E CA 1.426 57.830 56.400 0.006 0.000 0.800 381 E CB -0.117 29.590 29.700 0.012 0.000 0.746 381 E HN 0.373 nan 8.360 nan 0.000 0.452 382 K N 0.392 120.792 120.400 0.000 0.000 2.097 382 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 382 K C 1.846 178.440 176.600 -0.011 0.000 1.049 382 K CA 1.553 57.836 56.287 -0.007 0.000 0.933 382 K CB -0.763 31.730 32.500 -0.012 0.000 0.717 382 K HN 0.168 nan 8.250 nan 0.000 0.442 383 G N 0.839 109.635 108.800 -0.007 0.000 2.480 383 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.216 383 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.216 383 G C 1.358 176.231 174.900 -0.044 0.000 1.200 383 G CA 0.950 46.044 45.100 -0.009 0.000 0.782 383 G HN 0.352 nan 8.290 nan 0.000 0.554 384 N N 0.548 119.201 118.700 -0.079 0.000 2.149 384 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 384 N C 2.060 177.505 175.510 -0.107 0.000 1.019 384 N CA 0.575 53.525 53.050 -0.167 0.000 0.857 384 N CB -0.449 37.938 38.487 -0.166 0.000 0.997 384 N HN 0.216 nan 8.380 nan 0.000 0.426 385 L N 1.439 122.635 121.223 -0.045 0.000 2.131 385 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 385 L C 1.892 178.766 176.870 0.006 0.000 1.092 385 L CA 1.620 56.452 54.840 -0.013 0.000 0.759 385 L CB -0.226 41.832 42.059 -0.001 0.000 0.903 385 L HN 0.074 nan 8.230 nan 0.000 0.435 386 E N 0.268 120.473 120.200 0.008 0.000 2.028 386 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 386 E C 1.907 178.538 176.600 0.052 0.000 0.988 386 E CA 0.926 57.351 56.400 0.041 0.000 0.799 386 E CB -0.306 29.433 29.700 0.064 0.000 0.755 386 E HN 0.519 nan 8.360 nan 0.000 0.447 387 N N 1.115 119.835 118.700 0.034 0.000 2.104 387 N HA -0.162 4.577 4.740 -0.000 0.000 0.190 387 N C 1.769 177.392 175.510 0.188 0.000 1.024 387 N CA 1.089 54.201 53.050 0.104 0.000 0.853 387 N CB -0.260 38.242 38.487 0.024 0.000 1.008 387 N HN 0.087 nan 8.380 nan 0.000 0.424 388 K N 1.035 121.512 120.400 0.129 0.000 2.063 388 K HA -0.043 4.276 4.320 -0.000 0.000 0.208 388 K C 1.975 178.641 176.600 0.111 0.000 1.048 388 K CA 1.175 57.563 56.287 0.168 0.000 0.928 388 K CB 0.049 32.608 32.500 0.099 0.000 0.713 388 K HN 0.182 nan 8.250 nan 0.000 0.442 389 K N -0.218 120.225 120.400 0.071 0.000 2.057 389 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 389 K C 2.233 178.866 176.600 0.054 0.000 1.050 389 K CA 1.381 57.689 56.287 0.036 0.000 0.935 389 K CB -0.030 32.482 32.500 0.019 0.000 0.715 389 K HN -0.002 nan 8.250 nan 0.000 0.439 390 S N 1.273 117.043 115.700 0.116 0.000 2.370 390 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 390 S C 1.856 176.551 174.600 0.160 0.000 1.033 390 S CA 1.014 59.333 58.200 0.199 0.000 1.011 390 S CB -0.167 63.113 63.200 0.134 0.000 0.852 390 S HN 0.175 nan 8.310 nan 0.000 0.457 391 I N 1.955 122.598 120.570 0.122 0.000 2.454 391 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 391 I C 2.492 178.636 176.117 0.044 0.000 1.156 391 I CA 1.694 63.041 61.300 0.077 0.000 1.433 391 I CB -1.857 36.188 38.000 0.074 0.000 1.082 391 I HN 0.502 nan 8.210 nan 0.000 0.432 392 T N -2.716 111.856 114.554 0.030 0.000 3.044 392 T HA 0.078 4.428 4.350 -0.000 0.000 0.237 392 T C 1.544 176.207 174.700 -0.062 0.000 1.001 392 T CA -0.029 62.066 62.100 -0.007 0.000 1.160 392 T CB -0.430 68.437 68.868 -0.003 0.000 0.889 392 T HN 0.224 nan 8.240 nan 0.000 0.442 393 E N 1.009 121.128 120.200 -0.136 0.000 2.401 393 E HA -0.101 4.249 4.350 -0.000 0.000 0.199 393 E C 0.499 176.791 176.600 -0.512 0.000 1.023 393 E CA 0.734 56.946 56.400 -0.314 0.000 0.859 393 E CB -0.070 29.395 29.700 -0.391 0.000 0.780 393 E HN 0.652 nan 8.360 nan 0.000 0.523 394 H N -0.067 118.999 119.070 -0.007 0.000 2.637 394 H HA 0.134 4.690 4.556 0.000 0.000 0.245 394 H C -0.405 174.917 175.328 -0.010 0.000 1.190 394 H CA -0.269 55.772 56.048 -0.011 0.000 0.934 394 H CB -0.121 29.631 29.762 -0.017 0.000 1.950 394 H HN 0.173 nan 8.280 nan 0.000 0.614 395 E N 0.704 120.934 120.200 0.049 0.000 2.652 395 E HA 0.054 4.404 4.350 -0.000 0.000 0.255 395 E C 1.055 177.674 176.600 0.032 0.000 0.952 395 E CA 1.385 57.802 56.400 0.029 0.000 0.947 395 E CB 0.263 29.965 29.700 0.004 0.000 0.912 395 E HN 0.705 nan 8.360 nan 0.000 0.489 396 G N 4.199 113.012 108.800 0.021 0.000 2.358 396 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.224 396 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.224 396 G C 1.053 175.962 174.900 0.015 0.000 1.073 396 G CA 0.403 45.511 45.100 0.013 0.000 0.635 396 G HN 0.593 nan 8.290 nan 0.000 0.509 397 E N 0.050 120.270 120.200 0.033 0.000 2.166 397 E HA 0.295 4.645 4.350 -0.000 0.000 0.192 397 E C 0.829 177.431 176.600 0.005 0.000 0.967 397 E CA 0.535 56.944 56.400 0.016 0.000 0.840 397 E CB 0.138 29.848 29.700 0.016 0.000 0.795 397 E HN 0.431 nan 8.360 nan 0.000 0.470 398 I N 0.330 120.916 120.570 0.027 0.000 2.498 398 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 398 I C 0.555 176.682 176.117 0.016 0.000 1.032 398 I CA -0.549 60.762 61.300 0.018 0.000 1.073 398 I CB 1.099 39.119 38.000 0.034 0.000 1.251 398 I HN 0.082 nan 8.210 nan 0.000 0.426 399 G N 5.634 114.430 108.800 -0.007 0.000 3.166 399 G HA2 0.774 4.734 3.960 -0.000 0.000 0.267 399 G HA3 0.774 4.734 3.960 -0.000 0.000 0.267 399 G C -1.288 173.575 174.900 -0.063 0.000 1.256 399 G CA -0.599 44.478 45.100 -0.038 0.000 0.859 399 G HN 0.585 nan 8.290 nan 0.000 0.590 400 K N -1.119 119.210 120.400 -0.118 0.000 2.523 400 K HA 0.728 5.048 4.320 -0.000 0.000 0.257 400 K C -0.931 175.585 176.600 -0.141 0.000 0.932 400 K CA -0.841 55.356 56.287 -0.151 0.000 0.812 400 K CB 2.539 34.850 32.500 -0.315 0.000 1.326 400 K HN 0.843 nan 8.250 nan 0.000 0.433 401 I N -2.599 117.897 120.570 -0.122 0.000 3.095 401 I HA 0.531 4.701 4.170 -0.000 0.000 0.310 401 I C -3.039 173.006 176.117 -0.120 0.000 1.196 401 I CA -3.022 58.210 61.300 -0.112 0.000 0.985 401 I CB 2.339 40.279 38.000 -0.099 0.000 1.250 401 I HN 0.380 nan 8.210 nan 0.000 0.446 402 P HA 0.171 nan 4.420 nan 0.000 0.268 402 P C -0.464 176.747 177.300 -0.148 0.000 1.204 402 P CA -0.140 62.901 63.100 -0.098 0.000 0.768 402 P CB 0.524 32.186 31.700 -0.063 0.000 0.842 403 L N 4.479 125.596 121.223 -0.177 0.000 2.453 403 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 403 L C 0.008 176.757 176.870 -0.203 0.000 1.182 403 L CA 0.868 55.546 54.840 -0.269 0.000 0.858 403 L CB -0.112 41.776 42.059 -0.284 0.000 1.120 403 L HN 0.245 nan 8.230 nan 0.000 0.474 404 K N 6.342 126.601 120.400 -0.235 0.000 2.502 404 K HA 0.441 4.761 4.320 -0.000 0.000 0.254 404 K C -1.388 175.115 176.600 -0.162 0.000 0.947 404 K CA -0.465 55.724 56.287 -0.164 0.000 0.834 404 K CB 1.307 33.724 32.500 -0.138 0.000 1.112 404 K HN 0.569 nan 8.250 nan 0.000 0.427 405 L N 3.979 125.120 121.223 -0.135 0.000 2.262 405 L HA 0.216 4.556 4.340 -0.000 0.000 0.288 405 L C 0.162 176.928 176.870 -0.172 0.000 1.035 405 L CA -0.650 54.121 54.840 -0.114 0.000 0.820 405 L CB 0.792 42.797 42.059 -0.090 0.000 1.204 405 L HN 0.696 nan 8.230 nan 0.000 0.424 406 D N 0.833 121.119 120.400 -0.191 0.000 2.383 406 D HA 0.061 4.701 4.640 -0.000 0.000 0.248 406 D C 1.330 177.441 176.300 -0.315 0.000 1.170 406 D CA -0.382 53.389 54.000 -0.381 0.000 0.977 406 D CB 0.742 41.380 40.800 -0.271 0.000 1.120 406 D HN 0.431 nan 8.370 nan 0.000 0.481 407 H N 0.627 119.682 119.070 -0.025 0.000 2.292 407 H HA -0.188 4.368 4.556 -0.000 0.000 0.292 407 H C 1.948 177.259 175.328 -0.028 0.000 1.100 407 H CA 1.476 57.505 56.048 -0.033 0.000 1.238 407 H CB -0.552 29.190 29.762 -0.033 0.000 1.355 407 H HN 0.393 nan 8.280 nan 0.000 0.484 408 L N 0.184 121.455 121.223 0.080 0.000 2.093 408 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 408 L C 2.902 179.775 176.870 0.003 0.000 1.085 408 L CA 0.992 55.854 54.840 0.037 0.000 0.755 408 L CB -0.266 41.814 42.059 0.034 0.000 0.904 408 L HN 0.134 nan 8.230 nan 0.000 0.435 409 R N 0.909 121.402 120.500 -0.013 0.000 2.075 409 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 409 R C 2.084 178.371 176.300 -0.023 0.000 1.126 409 R CA 1.481 57.571 56.100 -0.017 0.000 0.963 409 R CB -0.476 29.819 30.300 -0.008 0.000 0.858 409 R HN 0.127 nan 8.270 nan 0.000 0.435 410 I N 0.987 121.539 120.570 -0.030 0.000 2.194 410 I HA -0.238 3.932 4.170 -0.000 0.000 0.246 410 I C 2.013 178.119 176.117 -0.018 0.000 1.093 410 I CA 1.504 62.787 61.300 -0.028 0.000 1.355 410 I CB -1.106 36.874 38.000 -0.033 0.000 1.046 410 I HN 0.244 nan 8.210 nan 0.000 0.413 411 E N 1.195 121.389 120.200 -0.011 0.000 2.051 411 E HA -0.205 4.144 4.350 -0.000 0.000 0.192 411 E C 2.115 178.708 176.600 -0.011 0.000 0.991 411 E CA 1.379 57.775 56.400 -0.008 0.000 0.799 411 E CB -0.107 29.592 29.700 -0.002 0.000 0.748 411 E HN 0.452 nan 8.360 nan 0.000 0.449 412 E N -0.124 120.067 120.200 -0.014 0.000 2.118 412 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 412 E C 2.163 178.751 176.600 -0.020 0.000 0.992 412 E CA 1.066 57.454 56.400 -0.020 0.000 0.804 412 E CB -0.184 29.499 29.700 -0.027 0.000 0.741 412 E HN 0.283 nan 8.360 nan 0.000 0.458 413 L N 0.825 122.036 121.223 -0.021 0.000 2.141 413 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 413 L C 2.613 179.479 176.870 -0.006 0.000 1.094 413 L CA 1.013 55.841 54.840 -0.019 0.000 0.763 413 L CB -0.307 41.734 42.059 -0.030 0.000 0.908 413 L HN 0.076 nan 8.230 nan 0.000 0.437 414 K N 0.106 120.503 120.400 -0.004 0.000 2.025 414 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 414 K C 1.995 178.598 176.600 0.004 0.000 1.049 414 K CA 1.104 57.393 56.287 0.004 0.000 0.933 414 K CB 0.135 32.636 32.500 0.002 0.000 0.714 414 K HN 0.131 nan 8.250 nan 0.000 0.438 415 E N 0.898 121.097 120.200 -0.002 0.000 2.118 415 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 415 E C 1.316 177.915 176.600 -0.001 0.000 0.992 415 E CA 1.284 57.683 56.400 -0.002 0.000 0.804 415 E CB -0.371 29.324 29.700 -0.008 0.000 0.741 415 E HN 0.473 nan 8.360 nan 0.000 0.458 416 N N -0.281 118.417 118.700 -0.002 0.000 2.461 416 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 416 N C 0.601 176.120 175.510 0.014 0.000 1.134 416 N CA 0.316 53.367 53.050 0.001 0.000 0.878 416 N CB 0.376 38.859 38.487 -0.006 0.000 0.972 416 N HN 0.144 nan 8.380 nan 0.000 0.456 417 G N 1.361 110.172 108.800 0.018 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 0.606 175.532 174.900 0.044 0.000 1.020 417 G CA 0.045 45.163 45.100 0.030 0.000 1.026 417 G HN 0.268 nan 8.290 nan 0.000 0.512 418 I N -0.596 119.999 120.570 0.041 0.000 3.172 418 I HA 0.322 4.492 4.170 -0.000 0.000 0.278 418 I C 1.488 177.644 176.117 0.066 0.000 1.174 418 I CA 1.254 62.588 61.300 0.058 0.000 1.445 418 I CB -0.365 37.651 38.000 0.028 0.000 1.175 418 I HN 0.585 nan 8.210 nan 0.000 0.447 419 I N -1.590 119.005 120.570 0.043 0.000 3.004 419 I HA 0.503 4.673 4.170 -0.000 0.000 0.305 419 I C -1.686 174.462 176.117 0.050 0.000 1.312 419 I CA -0.859 60.473 61.300 0.053 0.000 0.992 419 I CB 2.716 40.722 38.000 0.009 0.000 1.282 419 I HN -0.268 nan 8.210 nan 0.000 0.449 420 L N 2.548 123.814 121.223 0.072 0.000 2.410 420 L HA 0.519 4.859 4.340 -0.000 0.000 0.270 420 L C -0.567 176.346 176.870 0.072 0.000 0.983 420 L CA -0.915 53.962 54.840 0.061 0.000 0.822 420 L CB 2.066 44.165 42.059 0.066 0.000 1.285 420 L HN 0.591 nan 8.230 nan 0.000 0.409 421 K N 1.823 122.250 120.400 0.045 0.000 2.382 421 K HA 0.329 4.649 4.320 -0.000 0.000 0.286 421 K C 0.335 176.982 176.600 0.077 0.000 1.062 421 K CA 0.131 56.446 56.287 0.046 0.000 1.000 421 K CB 0.666 33.151 32.500 -0.024 0.000 0.954 421 K HN 0.668 nan 8.250 nan 0.000 0.470 422 G N 3.480 112.360 108.800 0.133 0.000 2.582 422 G HA2 0.135 4.095 3.960 -0.000 0.000 0.232 422 G HA3 0.135 4.095 3.960 -0.000 0.000 0.232 422 G C -0.721 174.296 174.900 0.195 0.000 1.458 422 G CA -0.641 44.547 45.100 0.147 0.000 1.062 422 G HN 0.730 nan 8.290 nan 0.000 0.566 423 K N 0.025 120.529 120.400 0.173 0.000 2.138 423 K HA 0.281 4.601 4.320 -0.000 0.000 0.251 423 K C 0.023 176.730 176.600 0.178 0.000 1.015 423 K CA -0.416 55.975 56.287 0.173 0.000 0.917 423 K CB 1.179 33.745 32.500 0.110 0.000 1.021 423 K HN 0.394 nan 8.250 nan 0.000 0.485 424 K N 0.365 120.827 120.400 0.104 0.000 2.138 424 K HA 0.021 4.341 4.320 -0.000 0.000 0.251 424 K C -0.853 175.688 176.600 -0.098 0.000 1.015 424 K CA -0.209 55.985 56.287 -0.156 0.000 0.917 424 K CB 0.699 33.073 32.500 -0.209 0.000 1.021 424 K HN 0.808 nan 8.250 nan 0.000 0.485 425 E N 2.189 122.298 120.200 -0.152 0.000 2.380 425 E HA 0.268 4.618 4.350 -0.000 0.000 0.281 425 E C -1.624 174.957 176.600 -0.031 0.000 0.999 425 E CA -0.635 55.733 56.400 -0.054 0.000 0.800 425 E CB 1.175 30.860 29.700 -0.025 0.000 1.228 425 E HN 0.530 nan 8.360 nan 0.000 0.436 426 I N 2.345 122.914 120.570 -0.002 0.000 2.569 426 I HA 0.435 4.605 4.170 -0.000 0.000 0.296 426 I C -1.041 175.106 176.117 0.050 0.000 1.028 426 I CA -0.824 60.492 61.300 0.026 0.000 1.082 426 I CB 1.979 39.974 38.000 -0.008 0.000 1.264 426 I HN 0.424 nan 8.210 nan 0.000 0.429 427 D N 5.094 125.553 120.400 0.099 0.000 2.890 427 D HA 0.172 4.812 4.640 -0.000 0.000 0.233 427 D C -0.234 176.116 176.300 0.084 0.000 1.306 427 D CA -0.370 53.669 54.000 0.064 0.000 0.929 427 D CB 1.057 41.840 40.800 -0.029 0.000 1.512 427 D HN 0.544 nan 8.370 nan 0.000 0.568 428 N N 3.221 121.952 118.700 0.052 0.000 2.714 428 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 428 N C 0.678 176.211 175.510 0.039 0.000 1.014 428 N CA 2.062 55.139 53.050 0.045 0.000 0.735 428 N CB -1.085 37.432 38.487 0.051 0.000 0.924 428 N HN 0.895 nan 8.380 nan 0.000 0.540 429 G N -0.629 108.188 108.800 0.027 0.000 2.221 429 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 429 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 429 G C -0.472 174.422 174.900 -0.010 0.000 1.041 429 G CA 0.678 45.782 45.100 0.006 0.000 0.807 429 G HN 0.509 nan 8.290 nan 0.000 0.502 430 K N -0.150 120.253 120.400 0.005 0.000 2.443 430 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 430 K C -0.116 176.370 176.600 -0.191 0.000 0.933 430 K CA -0.924 55.308 56.287 -0.093 0.000 0.792 430 K CB 2.025 34.515 32.500 -0.016 0.000 1.185 430 K HN 0.309 nan 8.250 nan 0.000 0.425 431 K N 3.032 123.224 120.400 -0.347 0.000 2.258 431 K HA 0.272 4.592 4.320 -0.000 0.000 0.284 431 K C -1.089 175.126 176.600 -0.641 0.000 1.051 431 K CA -0.107 55.956 56.287 -0.373 0.000 0.923 431 K CB 0.440 32.767 32.500 -0.289 0.000 1.046 431 K HN 0.399 nan 8.250 nan 0.000 0.474 432 Y N 2.467 122.566 120.300 -0.334 0.000 2.570 432 Y HA 0.358 4.908 4.550 -0.000 0.000 0.345 432 Y C -1.068 174.572 175.900 -0.433 0.000 1.014 432 Y CA -0.782 57.139 58.100 -0.298 0.000 1.063 432 Y CB 1.646 39.935 38.460 -0.285 0.000 1.272 432 Y HN 0.417 nan 8.280 nan 0.000 0.477 433 Y N 1.584 121.944 120.300 0.101 0.000 2.361 433 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 433 Y C -0.786 175.165 175.900 0.086 0.000 0.965 433 Y CA -1.025 57.117 58.100 0.071 0.000 1.091 433 Y CB 1.290 39.777 38.460 0.045 0.000 1.182 433 Y HN 0.342 nan 8.280 nan 0.000 0.450 434 L N 3.907 125.267 121.223 0.228 0.000 2.464 434 L HA 0.240 4.580 4.340 -0.000 0.000 0.264 434 L C -0.440 176.566 176.870 0.227 0.000 1.199 434 L CA 0.314 55.280 54.840 0.210 0.000 0.818 434 L CB 0.245 42.422 42.059 0.197 0.000 1.102 434 L HN 0.490 nan 8.230 nan 0.000 0.473 435 L N 1.980 123.362 121.223 0.266 0.000 2.372 435 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 435 L C -0.524 176.534 176.870 0.314 0.000 0.989 435 L CA -0.752 54.233 54.840 0.241 0.000 0.841 435 L CB 1.630 43.813 42.059 0.207 0.000 1.225 435 L HN 0.524 nan 8.230 nan 0.000 0.414 436 E N 1.926 122.268 120.200 0.236 0.000 2.319 436 E HA 0.629 4.978 4.350 -0.000 0.000 0.268 436 E C -0.403 176.350 176.600 0.255 0.000 1.050 436 E CA -0.161 56.386 56.400 0.246 0.000 0.878 436 E CB 1.793 31.596 29.700 0.171 0.000 1.066 436 E HN 0.522 nan 8.360 nan 0.000 0.406 437 S N 0.361 116.237 115.700 0.294 0.000 2.537 437 S HA 0.204 4.674 4.470 -0.000 0.000 0.271 437 S C -0.147 174.595 174.600 0.236 0.000 1.148 437 S CA -0.908 57.470 58.200 0.297 0.000 0.868 437 S CB 0.519 64.009 63.200 0.482 0.000 1.115 437 S HN 0.650 nan 8.310 nan 0.000 0.461 438 N N 1.839 120.641 118.700 0.170 0.000 2.617 438 N HA -0.101 4.639 4.740 -0.000 0.000 0.198 438 N C 0.246 175.805 175.510 0.082 0.000 1.317 438 N CA -0.328 52.785 53.050 0.105 0.000 0.892 438 N CB -0.186 38.341 38.487 0.067 0.000 1.041 438 N HN 0.607 nan 8.380 nan 0.000 0.450 439 N N 1.492 120.279 118.700 0.146 0.000 2.525 439 N HA -0.059 4.681 4.740 -0.000 0.000 0.271 439 N C 0.931 176.481 175.510 0.065 0.000 1.194 439 N CA -0.125 52.968 53.050 0.071 0.000 0.964 439 N CB 1.116 39.724 38.487 0.202 0.000 1.126 439 N HN 0.361 nan 8.380 nan 0.000 0.452 440 Q N 2.567 122.375 119.800 0.014 0.000 2.324 440 Q HA 0.008 4.348 4.340 -0.000 0.000 0.207 440 Q C 1.521 177.479 176.000 -0.070 0.000 0.928 440 Q CA 1.083 56.876 55.803 -0.017 0.000 0.890 440 Q CB -0.618 28.104 28.738 -0.027 0.000 1.001 440 Q HN 0.437 nan 8.270 nan 0.000 0.517 441 V N 0.057 119.920 119.914 -0.086 0.000 2.488 441 V HA -0.021 4.099 4.120 -0.000 0.000 0.246 441 V C 0.636 176.423 176.094 -0.511 0.000 1.046 441 V CA 1.130 63.237 62.300 -0.322 0.000 1.053 441 V CB -0.447 31.119 31.823 -0.428 0.000 0.679 441 V HN 0.165 nan 8.190 nan 0.000 0.458 442 Y N -0.690 119.552 120.300 -0.096 0.000 2.602 442 Y HA 0.667 5.217 4.550 -0.000 0.000 0.330 442 Y C 0.168 175.807 175.900 -0.435 0.000 1.114 442 Y CA -1.140 56.792 58.100 -0.279 0.000 1.182 442 Y CB 1.220 39.533 38.460 -0.246 0.000 1.305 442 Y HN -0.007 nan 8.280 nan 0.000 0.502 443 E N 0.942 120.902 120.200 -0.401 0.000 2.292 443 E HA 0.548 4.898 4.350 -0.000 0.000 0.272 443 E C -2.060 174.384 176.600 -0.259 0.000 0.881 443 E CA -0.506 55.713 56.400 -0.302 0.000 0.754 443 E CB 1.264 30.874 29.700 -0.151 0.000 1.201 443 E HN 0.469 nan 8.360 nan 0.000 0.425 444 F N 1.997 122.222 119.950 0.458 0.000 2.611 444 F HA 0.662 5.189 4.527 -0.000 0.000 0.324 444 F C 0.200 176.222 175.800 0.370 0.000 1.061 444 F CA -0.941 57.353 58.000 0.490 0.000 0.954 444 F CB 1.668 40.829 39.000 0.268 0.000 1.301 444 F HN 0.452 nan 8.300 nan 0.000 0.482 445 R N 0.914 121.649 120.500 0.390 0.000 2.692 445 R HA 0.772 5.112 4.340 -0.000 0.000 0.269 445 R C -2.358 174.031 176.300 0.148 0.000 1.030 445 R CA -0.842 55.332 56.100 0.124 0.000 0.882 445 R CB 2.189 32.317 30.300 -0.287 0.000 1.250 445 R HN 0.859 nan 8.270 nan 0.000 0.465 446 I N 1.087 121.773 120.570 0.192 0.000 2.569 446 I HA 0.349 4.519 4.170 -0.000 0.000 0.296 446 I C -0.460 175.769 176.117 0.186 0.000 1.028 446 I CA -0.676 60.731 61.300 0.179 0.000 1.082 446 I CB 2.425 40.491 38.000 0.111 0.000 1.264 446 I HN 0.859 nan 8.210 nan 0.000 0.429 447 S N 4.613 120.359 115.700 0.077 0.000 2.549 447 S HA 0.023 4.493 4.470 -0.000 0.000 0.279 447 S C 0.787 175.310 174.600 -0.129 0.000 1.321 447 S CA -0.081 57.989 58.200 -0.217 0.000 1.054 447 S CB 0.709 63.814 63.200 -0.158 0.000 0.899 447 S HN 0.852 nan 8.310 nan 0.000 0.497 448 D N 2.885 123.164 120.400 -0.202 0.000 2.249 448 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 448 D C 1.317 177.591 176.300 -0.042 0.000 0.962 448 D CA 0.819 54.806 54.000 -0.021 0.000 0.860 448 D CB 0.229 41.027 40.800 -0.003 0.000 0.955 448 D HN 0.799 nan 8.370 nan 0.000 0.505 449 E N 0.317 120.448 120.200 -0.115 0.000 2.016 449 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 449 E C 1.361 177.935 176.600 -0.043 0.000 0.985 449 E CA 1.156 57.512 56.400 -0.074 0.000 0.802 449 E CB 0.096 29.736 29.700 -0.099 0.000 0.762 449 E HN 0.296 nan 8.360 nan 0.000 0.448 450 N N -0.589 118.078 118.700 -0.055 0.000 2.187 450 N HA 0.019 4.759 4.740 -0.000 0.000 0.212 450 N C -0.365 175.117 175.510 -0.047 0.000 1.152 450 N CA 0.046 53.073 53.050 -0.039 0.000 0.872 450 N CB 0.345 38.809 38.487 -0.037 0.000 1.025 450 N HN -0.017 nan 8.380 nan 0.000 0.514 451 N N 0.508 119.179 118.700 -0.049 0.000 2.776 451 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 451 N C -1.221 174.258 175.510 -0.053 0.000 1.112 451 N CA 0.669 53.682 53.050 -0.061 0.000 0.733 451 N CB -1.299 37.116 38.487 -0.120 0.000 1.097 451 N HN 0.641 nan 8.380 nan 0.000 0.558 452 E N 0.365 120.550 120.200 -0.024 0.000 2.283 452 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 452 E C 0.136 176.760 176.600 0.041 0.000 1.027 452 E CA -0.463 55.933 56.400 -0.007 0.000 0.843 452 E CB 1.568 31.275 29.700 0.012 0.000 1.062 452 E HN -0.050 nan 8.360 nan 0.000 0.401 453 V N 3.471 123.398 119.914 0.020 0.000 2.481 453 V HA 0.167 4.286 4.120 -0.000 0.000 0.286 453 V C 0.095 176.275 176.094 0.143 0.000 1.042 453 V CA -0.496 61.845 62.300 0.068 0.000 0.928 453 V CB 1.171 32.989 31.823 -0.008 0.000 0.986 453 V HN 0.653 nan 8.190 nan 0.000 0.462 454 Q N 3.248 123.197 119.800 0.248 0.000 2.416 454 Q HA 0.708 5.047 4.340 -0.000 0.000 0.279 454 Q C -1.388 175.066 176.000 0.757 0.000 1.101 454 Q CA -0.773 55.281 55.803 0.418 0.000 0.830 454 Q CB 3.116 32.039 28.738 0.309 0.000 1.402 454 Q HN 0.864 nan 8.270 nan 0.000 0.445 455 Y N -1.710 118.932 120.300 0.570 0.000 2.615 455 Y HA 0.778 5.328 4.550 -0.000 0.000 0.341 455 Y C -1.459 174.644 175.900 0.338 0.000 1.089 455 Y CA -1.298 57.093 58.100 0.485 0.000 1.049 455 Y CB 1.878 40.551 38.460 0.355 0.000 1.296 455 Y HN 0.650 nan 8.280 nan 0.000 0.470 456 K N -0.367 119.952 120.400 -0.136 0.000 2.575 456 K HA 0.505 4.825 4.320 -0.000 0.000 0.279 456 K C -1.446 174.798 176.600 -0.593 0.000 0.969 456 K CA -0.763 55.234 56.287 -0.483 0.000 0.868 456 K CB 1.924 33.861 32.500 -0.939 0.000 1.457 456 K HN 0.814 nan 8.250 nan 0.000 0.426 457 T N -0.295 113.723 114.554 -0.894 0.000 2.860 457 T HA 0.260 4.610 4.350 -0.000 0.000 0.299 457 T C -0.031 174.340 174.700 -0.547 0.000 1.045 457 T CA -0.681 60.955 62.100 -0.773 0.000 1.071 457 T CB 0.695 69.054 68.868 -0.848 0.000 0.985 457 T HN 0.511 nan 8.240 nan 0.000 0.537 458 K N 0.550 120.686 120.400 -0.440 0.000 2.087 458 K HA 0.267 4.587 4.320 -0.000 0.000 0.255 458 K C 0.157 176.602 176.600 -0.259 0.000 0.988 458 K CA -0.757 55.343 56.287 -0.310 0.000 0.915 458 K CB 0.695 33.054 32.500 -0.234 0.000 1.043 458 K HN 0.638 nan 8.250 nan 0.000 0.457 459 E N 0.516 120.598 120.200 -0.196 0.000 2.606 459 E HA -0.031 4.319 4.350 -0.000 0.000 0.248 459 E C 0.765 177.283 176.600 -0.137 0.000 1.005 459 E CA 1.658 57.966 56.400 -0.153 0.000 0.946 459 E CB -0.255 29.378 29.700 -0.111 0.000 0.928 459 E HN 0.707 nan 8.360 nan 0.000 0.494 460 G N 4.348 113.067 108.800 -0.135 0.000 2.267 460 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 460 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 460 G C 0.245 175.065 174.900 -0.134 0.000 0.998 460 G CA 0.432 45.463 45.100 -0.116 0.000 0.620 460 G HN 0.482 nan 8.290 nan 0.000 0.529 461 K N 0.220 120.515 120.400 -0.174 0.000 2.185 461 K HA 0.675 4.995 4.320 -0.000 0.000 0.271 461 K C -0.231 176.232 176.600 -0.229 0.000 1.013 461 K CA -0.543 55.624 56.287 -0.200 0.000 0.943 461 K CB 1.674 34.028 32.500 -0.243 0.000 0.998 461 K HN 0.300 nan 8.250 nan 0.000 0.468 462 I N 0.137 120.586 120.570 -0.202 0.000 2.785 462 I HA 0.207 4.377 4.170 -0.000 0.000 0.302 462 I C -0.033 175.971 176.117 -0.188 0.000 1.069 462 I CA -0.179 61.010 61.300 -0.185 0.000 1.045 462 I CB 2.199 40.129 38.000 -0.117 0.000 1.236 462 I HN 0.451 nan 8.210 nan 0.000 0.429 463 T N 4.078 118.542 114.554 -0.150 0.000 2.849 463 T HA 0.219 4.569 4.350 -0.000 0.000 0.284 463 T C 1.413 176.111 174.700 -0.003 0.000 1.004 463 T CA -0.428 61.634 62.100 -0.063 0.000 1.021 463 T CB 1.225 70.117 68.868 0.041 0.000 1.013 463 T HN 0.413 nan 8.240 nan 0.000 0.527 464 V N 2.131 122.076 119.914 0.051 0.000 2.332 464 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 464 V C 2.076 178.189 176.094 0.031 0.000 1.055 464 V CA 1.724 64.040 62.300 0.026 0.000 1.038 464 V CB -0.688 31.162 31.823 0.045 0.000 0.651 464 V HN 0.680 nan 8.190 nan 0.000 0.450 465 L N 0.769 122.031 121.223 0.064 0.000 2.645 465 L HA 0.315 4.655 4.340 -0.000 0.000 0.235 465 L C 1.584 178.477 176.870 0.039 0.000 1.150 465 L CA 0.659 55.532 54.840 0.056 0.000 0.911 465 L CB -0.933 41.175 42.059 0.083 0.000 1.077 465 L HN 0.516 nan 8.230 nan 0.000 0.438 466 G N 0.357 109.167 108.800 0.017 0.000 2.221 466 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 466 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 466 G C 0.037 174.936 174.900 -0.002 0.000 1.041 466 G CA 0.146 45.242 45.100 -0.005 0.000 0.807 466 G HN 0.536 nan 8.290 nan 0.000 0.502 467 E N -0.328 119.880 120.200 0.012 0.000 2.243 467 E HA 0.724 5.074 4.350 -0.000 0.000 0.260 467 E C 0.215 176.764 176.600 -0.085 0.000 0.985 467 E CA -0.897 55.521 56.400 0.030 0.000 0.858 467 E CB 1.257 31.055 29.700 0.163 0.000 1.210 467 E HN 0.520 nan 8.360 nan 0.000 0.411 468 K N 0.583 120.937 120.400 -0.077 0.000 2.527 468 K HA 0.652 4.972 4.320 -0.000 0.000 0.260 468 K C -1.273 175.257 176.600 -0.116 0.000 0.937 468 K CA -0.903 55.231 56.287 -0.254 0.000 0.826 468 K CB 1.565 33.952 32.500 -0.187 0.000 1.359 468 K HN 0.540 nan 8.250 nan 0.000 0.434 469 F N -1.836 118.016 119.950 -0.164 0.000 2.769 469 F HA 0.456 4.983 4.527 -0.000 0.000 0.313 469 F C -1.457 174.199 175.800 -0.239 0.000 1.146 469 F CA -1.118 56.784 58.000 -0.163 0.000 0.934 469 F CB 0.601 39.518 39.000 -0.139 0.000 1.283 469 F HN 0.569 nan 8.300 nan 0.000 0.443 470 N N -0.027 118.733 118.700 0.101 0.000 2.495 470 N HA 0.389 5.129 4.740 -0.000 0.000 0.294 470 N C -1.299 174.228 175.510 0.029 0.000 1.276 470 N CA -0.781 52.215 53.050 -0.091 0.000 0.973 470 N CB 0.620 39.071 38.487 -0.061 0.000 1.143 470 N HN 0.703 nan 8.380 nan 0.000 0.589 471 W N 1.102 122.437 121.300 0.058 0.000 2.484 471 W HA 0.021 4.680 4.660 -0.000 0.000 0.337 471 W C 0.758 177.314 176.519 0.062 0.000 1.214 471 W CA 0.202 57.576 57.345 0.048 0.000 1.296 471 W CB 0.072 29.504 29.460 -0.046 0.000 1.174 471 W HN 0.384 nan 8.180 nan 0.000 0.564 472 R N 1.813 122.563 120.500 0.416 0.000 2.634 472 R HA 0.336 4.676 4.340 -0.000 0.000 0.263 472 R C -0.922 175.608 176.300 0.382 0.000 1.060 472 R CA -1.261 54.997 56.100 0.264 0.000 0.898 472 R CB 0.438 30.772 30.300 0.058 0.000 1.253 472 R HN 0.250 nan 8.270 nan 0.000 0.461 473 N N 1.226 120.073 118.700 0.246 0.000 2.374 473 N HA 0.129 4.869 4.740 -0.000 0.000 0.241 473 N C -0.378 175.253 175.510 0.203 0.000 1.262 473 N CA 0.115 53.283 53.050 0.197 0.000 0.880 473 N CB 0.395 38.936 38.487 0.089 0.000 1.105 473 N HN 0.463 nan 8.380 nan 0.000 0.438 474 I N 1.422 122.015 120.570 0.039 0.000 2.304 474 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 474 I C 0.377 176.428 176.117 -0.109 0.000 1.018 474 I CA -0.303 60.891 61.300 -0.177 0.000 1.260 474 I CB 0.605 38.422 38.000 -0.305 0.000 1.390 474 I HN 0.267 nan 8.210 nan 0.000 0.475 475 E N 5.792 125.960 120.200 -0.053 0.000 2.231 475 E HA 0.483 4.833 4.350 -0.000 0.000 0.277 475 E C -0.840 175.741 176.600 -0.032 0.000 0.999 475 E CA -0.662 55.708 56.400 -0.051 0.000 0.827 475 E CB 2.435 32.103 29.700 -0.053 0.000 1.101 475 E HN 0.419 nan 8.360 nan 0.000 0.393 476 V N -0.549 119.318 119.914 -0.078 0.000 2.864 476 V HA 0.479 4.599 4.120 -0.000 0.000 0.314 476 V C -0.142 175.946 176.094 -0.010 0.000 1.073 476 V CA -1.297 60.973 62.300 -0.050 0.000 0.956 476 V CB 1.726 33.448 31.823 -0.168 0.000 1.023 476 V HN 0.566 nan 8.190 nan 0.000 0.435 477 M N 2.970 122.603 119.600 0.054 0.000 2.238 477 M HA 0.633 5.113 4.480 -0.000 0.000 0.350 477 M C 0.180 176.498 176.300 0.029 0.000 1.321 477 M CA 0.469 55.806 55.300 0.061 0.000 1.097 477 M CB 0.361 33.017 32.600 0.094 0.000 1.713 477 M HN 1.152 nan 8.290 nan 0.000 0.455 478 A N 4.119 126.943 122.820 0.007 0.000 2.469 478 A HA 0.820 5.140 4.320 -0.000 0.000 0.299 478 A C -0.626 176.957 177.584 -0.002 0.000 1.098 478 A CA -0.903 51.134 52.037 -0.001 0.000 0.737 478 A CB 1.674 20.658 19.000 -0.027 0.000 1.312 478 A HN 0.785 nan 8.150 nan 0.000 0.414 479 K N 0.839 121.238 120.400 -0.002 0.000 2.221 479 K HA 0.518 4.838 4.320 -0.000 0.000 0.243 479 K C -0.551 176.042 176.600 -0.011 0.000 0.968 479 K CA -0.783 55.499 56.287 -0.008 0.000 0.846 479 K CB 1.279 33.774 32.500 -0.008 0.000 1.141 479 K HN 0.446 nan 8.250 nan 0.000 0.434 480 N N 1.624 120.317 118.700 -0.013 0.000 2.444 480 N HA 0.197 4.937 4.740 -0.000 0.000 0.271 480 N C -1.491 174.011 175.510 -0.013 0.000 1.069 480 N CA -0.304 52.738 53.050 -0.013 0.000 0.965 480 N CB 1.189 39.670 38.487 -0.010 0.000 1.092 480 N HN 0.425 nan 8.380 nan 0.000 0.476 481 V N 4.085 123.990 119.914 -0.015 0.000 2.419 481 V HA 0.188 4.308 4.120 -0.000 0.000 0.287 481 V C -0.329 175.755 176.094 -0.017 0.000 1.017 481 V CA -0.690 61.600 62.300 -0.016 0.000 0.844 481 V CB 1.197 33.008 31.823 -0.020 0.000 1.011 481 V HN 0.692 nan 8.190 nan 0.000 0.429 482 E N 3.440 123.632 120.200 -0.014 0.000 2.297 482 E HA -0.253 4.097 4.350 -0.000 0.000 0.228 482 E C 1.263 177.855 176.600 -0.013 0.000 1.213 482 E CA 1.089 57.481 56.400 -0.013 0.000 0.712 482 E CB -1.342 28.350 29.700 -0.014 0.000 1.202 482 E HN 1.668 nan 8.360 nan 0.000 0.376 483 G N -1.836 106.957 108.800 -0.013 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 0.272 175.162 174.900 -0.017 0.000 0.983 483 G CA 0.380 45.472 45.100 -0.013 0.000 0.676 483 G HN 0.432 nan 8.290 nan 0.000 0.528 484 V N 0.776 120.679 119.914 -0.018 0.000 2.588 484 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 484 V C 0.081 176.161 176.094 -0.023 0.000 1.042 484 V CA -1.210 61.077 62.300 -0.022 0.000 0.877 484 V CB 1.854 33.664 31.823 -0.022 0.000 0.996 484 V HN 0.172 nan 8.190 nan 0.000 0.425 485 L N 5.392 126.598 121.223 -0.028 0.000 2.369 485 L HA 0.388 4.728 4.340 -0.000 0.000 0.279 485 L C 0.300 177.152 176.870 -0.031 0.000 1.108 485 L CA 0.419 55.241 54.840 -0.030 0.000 0.852 485 L CB 0.206 42.241 42.059 -0.040 0.000 1.169 485 L HN 0.571 nan 8.230 nan 0.000 0.452 486 K N 6.412 126.800 120.400 -0.021 0.000 2.292 486 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 486 K C -2.378 174.225 176.600 0.005 0.000 0.940 486 K CA -1.753 54.527 56.287 -0.013 0.000 0.811 486 K CB 2.004 34.499 32.500 -0.008 0.000 1.120 486 K HN 0.330 nan 8.250 nan 0.000 0.428 487 P HA 0.017 nan 4.420 nan 0.000 0.267 487 P C -0.735 176.651 177.300 0.143 0.000 1.200 487 P CA 0.101 63.237 63.100 0.059 0.000 0.772 487 P CB 0.700 32.401 31.700 0.001 0.000 0.855 488 L N 1.301 122.619 121.223 0.159 0.000 2.334 488 L HA 0.702 5.042 4.340 -0.000 0.000 0.270 488 L C 1.114 178.062 176.870 0.130 0.000 1.018 488 L CA -0.383 54.530 54.840 0.121 0.000 0.811 488 L CB 1.827 43.931 42.059 0.075 0.000 1.271 488 L HN 0.429 nan 8.230 nan 0.000 0.443 489 T N -0.270 114.304 114.554 0.033 0.000 2.696 489 T HA 0.745 5.095 4.350 -0.000 0.000 0.291 489 T C -0.768 173.918 174.700 -0.023 0.000 1.095 489 T CA -0.116 61.954 62.100 -0.050 0.000 1.026 489 T CB 1.407 70.170 68.868 -0.174 0.000 1.390 489 T HN 0.715 nan 8.240 nan 0.000 0.513 490 A N 1.484 124.283 122.820 -0.035 0.000 2.448 490 A HA 0.544 4.864 4.320 -0.000 0.000 0.239 490 A C 0.146 177.716 177.584 -0.022 0.000 1.080 490 A CA 0.181 52.220 52.037 0.004 0.000 0.779 490 A CB -0.405 18.606 19.000 0.020 0.000 1.026 490 A HN 0.923 nan 8.150 nan 0.000 0.499 491 D N -1.588 118.821 120.400 0.014 0.000 2.689 491 D HA 0.475 5.115 4.640 -0.000 0.000 0.255 491 D C -1.311 175.049 176.300 0.099 0.000 1.113 491 D CA -0.492 53.469 54.000 -0.064 0.000 1.115 491 D CB 0.079 40.858 40.800 -0.036 0.000 1.334 491 D HN 0.291 nan 8.370 nan 0.000 0.621 492 Y N -0.293 120.019 120.300 0.020 0.000 2.335 492 Y HA 0.414 4.964 4.550 -0.000 0.000 0.339 492 Y C -0.378 175.605 175.900 0.139 0.000 0.987 492 Y CA -1.056 57.093 58.100 0.082 0.000 1.140 492 Y CB 0.883 39.398 38.460 0.092 0.000 1.173 492 Y HN 0.154 nan 8.280 nan 0.000 0.486 493 D N 3.162 123.784 120.400 0.370 0.000 2.329 493 D HA 0.320 4.960 4.640 -0.000 0.000 0.232 493 D C -0.778 175.710 176.300 0.313 0.000 1.088 493 D CA -0.442 53.722 54.000 0.274 0.000 0.835 493 D CB 1.035 42.013 40.800 0.296 0.000 1.078 493 D HN 0.245 nan 8.370 nan 0.000 0.495 494 L N 2.989 124.299 121.223 0.144 0.000 2.462 494 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 494 L C 0.983 177.906 176.870 0.088 0.000 1.166 494 L CA 0.265 55.104 54.840 -0.002 0.000 0.880 494 L CB 0.202 42.172 42.059 -0.150 0.000 1.142 494 L HN 0.458 nan 8.230 nan 0.000 0.473 495 F N 3.409 123.350 119.950 -0.016 0.000 2.179 495 F HA 0.463 4.990 4.527 -0.000 0.000 0.292 495 F C 0.901 176.693 175.800 -0.013 0.000 1.089 495 F CA 0.766 58.797 58.000 0.052 0.000 1.295 495 F CB 0.315 39.377 39.000 0.105 0.000 1.041 495 F HN 0.479 nan 8.300 nan 0.000 0.487 496 A N 0.063 122.863 122.820 -0.033 0.000 2.610 496 A HA 0.652 4.972 4.320 -0.000 0.000 0.291 496 A C -1.916 175.654 177.584 -0.023 0.000 1.086 496 A CA -0.671 51.282 52.037 -0.141 0.000 0.677 496 A CB 0.990 19.994 19.000 0.006 0.000 1.278 496 A HN 0.169 nan 8.150 nan 0.000 0.414 497 L N 0.589 121.820 121.223 0.013 0.000 2.439 497 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 497 L C -0.079 176.999 176.870 0.347 0.000 0.972 497 L CA -0.563 54.387 54.840 0.183 0.000 0.836 497 L CB 2.117 44.316 42.059 0.233 0.000 1.255 497 L HN 0.929 nan 8.230 nan 0.000 0.404 498 A N 5.444 128.468 122.820 0.339 0.000 2.399 498 A HA 0.735 5.055 4.320 -0.000 0.000 0.327 498 A C -2.643 175.137 177.584 0.326 0.000 1.367 498 A CA -1.380 50.872 52.037 0.357 0.000 0.842 498 A CB 0.380 19.562 19.000 0.304 0.000 1.142 498 A HN 0.293 nan 8.150 nan 0.000 0.495 499 P HA 0.270 nan 4.420 nan 0.000 0.284 499 P C 0.128 177.538 177.300 0.184 0.000 1.258 499 P CA -0.157 62.977 63.100 0.057 0.000 0.824 499 P CB 1.632 33.072 31.700 -0.432 0.000 1.038 500 S N 2.066 117.844 115.700 0.130 0.000 2.576 500 S HA 0.121 4.591 4.470 -0.000 0.000 0.276 500 S C 1.634 176.103 174.600 -0.219 0.000 1.339 500 S CA -0.517 57.530 58.200 -0.255 0.000 1.039 500 S CB -0.109 62.877 63.200 -0.356 0.000 0.902 500 S HN 0.364 nan 8.310 nan 0.000 0.516 501 L N 2.133 123.211 121.223 -0.241 0.000 2.043 501 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 501 L C 3.156 179.929 176.870 -0.161 0.000 1.075 501 L CA 1.944 56.687 54.840 -0.162 0.000 0.752 501 L CB -1.397 40.590 42.059 -0.120 0.000 0.891 501 L HN 1.049 nan 8.230 nan 0.000 0.432 502 T N -3.055 111.393 114.554 -0.176 0.000 2.720 502 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 502 T C 1.699 176.305 174.700 -0.158 0.000 1.037 502 T CA 1.463 63.465 62.100 -0.164 0.000 1.144 502 T CB -0.367 68.409 68.868 -0.152 0.000 0.864 502 T HN 0.212 nan 8.240 nan 0.000 0.444 503 E N 0.984 121.096 120.200 -0.147 0.000 2.204 503 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 503 E C 1.923 178.429 176.600 -0.157 0.000 0.990 503 E CA 0.725 57.049 56.400 -0.127 0.000 0.821 503 E CB -0.569 29.070 29.700 -0.101 0.000 0.750 503 E HN 0.522 nan 8.360 nan 0.000 0.477 504 I N 0.450 120.905 120.570 -0.193 0.000 2.353 504 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 504 I C 2.106 178.140 176.117 -0.138 0.000 1.119 504 I CA 0.847 62.029 61.300 -0.197 0.000 1.417 504 I CB -0.877 37.001 38.000 -0.204 0.000 1.078 504 I HN 0.152 nan 8.210 nan 0.000 0.421 505 K N 2.281 122.585 120.400 -0.159 0.000 2.059 505 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 505 K C 1.827 178.290 176.600 -0.227 0.000 1.050 505 K CA 1.795 57.954 56.287 -0.213 0.000 0.927 505 K CB -0.320 32.006 32.500 -0.290 0.000 0.714 505 K HN 0.213 nan 8.250 nan 0.000 0.447 506 K N -0.064 120.225 120.400 -0.186 0.000 2.442 506 K HA -0.193 4.127 4.320 -0.000 0.000 0.200 506 K C 1.950 178.466 176.600 -0.140 0.000 1.045 506 K CA 1.241 57.435 56.287 -0.153 0.000 0.937 506 K CB -0.077 32.360 32.500 -0.105 0.000 0.757 506 K HN 0.216 nan 8.250 nan 0.000 0.474 507 Q N 0.737 120.450 119.800 -0.144 0.000 2.424 507 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 507 Q C 0.047 175.778 176.000 -0.449 0.000 0.933 507 Q CA 0.358 56.089 55.803 -0.121 0.000 0.929 507 Q CB 0.383 29.149 28.738 0.047 0.000 1.037 507 Q HN 0.243 nan 8.270 nan 0.000 0.511 508 I N 2.773 123.026 120.570 -0.529 0.000 2.365 508 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 508 I C -2.018 173.855 176.117 -0.406 0.000 1.004 508 I CA -2.410 58.406 61.300 -0.807 0.000 1.311 508 I CB 1.204 38.963 38.000 -0.402 0.000 1.401 508 I HN 0.001 nan 8.210 nan 0.000 0.491 509 P HA -0.039 nan 4.420 nan 0.000 0.266 509 P C -0.206 177.077 177.300 -0.028 0.000 1.215 509 P CA -0.279 62.751 63.100 -0.116 0.000 0.763 509 P CB 0.874 32.552 31.700 -0.037 0.000 0.806 510 Q N 2.594 122.385 119.800 -0.015 0.000 2.536 510 Q HA -0.128 4.212 4.340 -0.000 0.000 0.207 510 Q C 1.116 177.173 176.000 0.094 0.000 0.940 510 Q CA 1.304 57.138 55.803 0.052 0.000 1.020 510 Q CB -0.633 28.110 28.738 0.009 0.000 1.019 510 Q HN 0.411 nan 8.270 nan 0.000 0.554 511 K N -1.543 118.908 120.400 0.085 0.000 2.462 511 K HA 0.174 4.494 4.320 -0.000 0.000 0.201 511 K C 1.215 177.861 176.600 0.078 0.000 1.268 511 K CA 0.250 56.580 56.287 0.072 0.000 0.933 511 K CB 0.472 33.001 32.500 0.049 0.000 1.162 511 K HN 0.190 nan 8.250 nan 0.000 0.527 512 E N -0.835 119.423 120.200 0.096 0.000 2.170 512 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 512 E C 0.947 177.613 176.600 0.110 0.000 0.981 512 E CA 0.556 57.014 56.400 0.096 0.000 0.830 512 E CB 0.066 29.841 29.700 0.126 0.000 0.775 512 E HN 0.315 nan 8.360 nan 0.000 0.470 513 W N 1.927 123.216 121.300 -0.018 0.000 2.699 513 W HA -0.075 4.585 4.660 -0.000 0.000 0.249 513 W C 1.075 177.587 176.519 -0.011 0.000 1.280 513 W CA 0.859 58.193 57.345 -0.018 0.000 1.345 513 W CB 0.352 29.786 29.460 -0.043 0.000 1.128 513 W HN 0.007 nan 8.180 nan 0.000 0.642 514 D N -0.437 120.018 120.400 0.092 0.000 2.214 514 D HA -0.137 4.503 4.640 -0.000 0.000 0.217 514 D C 1.872 178.126 176.300 -0.077 0.000 0.973 514 D CA 1.211 55.217 54.000 0.009 0.000 0.880 514 D CB -0.567 40.279 40.800 0.077 0.000 1.031 514 D HN 0.046 nan 8.370 nan 0.000 0.468 515 K N 0.847 121.226 120.400 -0.036 0.000 2.293 515 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 515 K C 1.544 178.092 176.600 -0.088 0.000 1.045 515 K CA 0.932 57.193 56.287 -0.044 0.000 0.933 515 K CB 0.201 32.692 32.500 -0.015 0.000 0.736 515 K HN -0.013 nan 8.250 nan 0.000 0.463 516 V N -0.595 119.228 119.914 -0.151 0.000 2.672 516 V HA -0.098 4.022 4.120 -0.000 0.000 0.242 516 V C 1.894 177.815 176.094 -0.289 0.000 1.059 516 V CA 0.932 63.114 62.300 -0.198 0.000 1.081 516 V CB 0.568 32.266 31.823 -0.209 0.000 0.752 516 V HN 0.193 nan 8.190 nan 0.000 0.472 517 V N 1.166 120.798 119.914 -0.469 0.000 2.594 517 V HA -0.086 4.034 4.120 -0.000 0.000 0.253 517 V C 0.790 176.723 176.094 -0.269 0.000 1.069 517 V CA 1.647 63.629 62.300 -0.531 0.000 1.082 517 V CB -0.614 30.656 31.823 -0.921 0.000 0.680 517 V HN 0.675 nan 8.190 nan 0.000 0.469 518 N N 0.623 119.209 118.700 -0.190 0.000 2.678 518 N HA 0.409 5.149 4.740 -0.000 0.000 0.231 518 N C -0.571 174.887 175.510 -0.086 0.000 1.038 518 N CA 0.073 53.060 53.050 -0.105 0.000 0.932 518 N CB 1.120 39.567 38.487 -0.067 0.000 1.176 518 N HN 0.298 nan 8.380 nan 0.000 0.511 519 T N -0.085 114.422 114.554 -0.079 0.000 2.718 519 T HA 0.315 4.664 4.350 -0.000 0.000 0.306 519 T C -1.929 172.742 174.700 -0.048 0.000 1.485 519 T CA -0.857 61.207 62.100 -0.061 0.000 0.997 519 T CB 1.100 69.926 68.868 -0.070 0.000 1.504 519 T HN 0.169 nan 8.240 nan 0.000 0.497 520 P HA 0.207 nan 4.420 nan 0.000 0.196 520 P C -0.293 176.993 177.300 -0.023 0.000 1.166 520 P CA 0.059 63.144 63.100 -0.026 0.000 0.854 520 P CB -0.289 31.400 31.700 -0.019 0.000 0.701 521 N N 1.809 120.499 118.700 -0.017 0.000 2.090 521 N HA -0.083 4.656 4.740 -0.000 0.000 0.287 521 N C 1.527 177.027 175.510 -0.016 0.000 1.383 521 N CA 0.734 53.778 53.050 -0.010 0.000 0.899 521 N CB 0.082 38.563 38.487 -0.009 0.000 1.251 521 N HN 0.332 nan 8.380 nan 0.000 0.492 522 S N 1.977 117.671 115.700 -0.009 0.000 2.374 522 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 522 S C 1.741 176.334 174.600 -0.011 0.000 1.037 522 S CA 0.571 58.763 58.200 -0.013 0.000 1.024 522 S CB -0.170 63.029 63.200 -0.002 0.000 0.861 522 S HN 0.502 nan 8.310 nan 0.000 0.456 523 L N 1.683 122.907 121.223 0.001 0.000 2.456 523 L HA 0.191 4.531 4.340 -0.000 0.000 0.224 523 L C 2.091 178.951 176.870 -0.017 0.000 1.148 523 L CA 1.665 56.503 54.840 -0.002 0.000 0.825 523 L CB -0.726 41.336 42.059 0.004 0.000 0.937 523 L HN 0.364 nan 8.230 nan 0.000 0.450 524 E N -1.080 119.107 120.200 -0.023 0.000 2.415 524 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 524 E C 2.080 178.654 176.600 -0.042 0.000 1.007 524 E CA 0.427 56.809 56.400 -0.031 0.000 0.890 524 E CB 0.097 29.778 29.700 -0.030 0.000 0.891 524 E HN 0.427 nan 8.360 nan 0.000 0.496 525 K N 0.116 120.487 120.400 -0.048 0.000 2.021 525 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 525 K C 2.136 178.698 176.600 -0.064 0.000 1.047 525 K CA 1.182 57.424 56.287 -0.074 0.000 0.943 525 K CB -0.055 32.398 32.500 -0.078 0.000 0.725 525 K HN 0.097 nan 8.250 nan 0.000 0.439 526 Q N 1.159 120.936 119.800 -0.037 0.000 2.029 526 Q HA -0.274 4.065 4.340 -0.000 0.000 0.209 526 Q C 2.057 178.048 176.000 -0.015 0.000 0.999 526 Q CA 2.235 58.027 55.803 -0.018 0.000 0.857 526 Q CB -0.127 28.610 28.738 -0.002 0.000 0.926 526 Q HN 0.185 nan 8.270 nan 0.000 0.415 527 K N -0.882 119.508 120.400 -0.016 0.000 2.218 527 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 527 K C 1.776 178.366 176.600 -0.017 0.000 1.046 527 K CA 1.359 57.638 56.287 -0.013 0.000 0.933 527 K CB -0.325 32.165 32.500 -0.017 0.000 0.728 527 K HN 0.395 nan 8.250 nan 0.000 0.454 528 G N 0.142 108.922 108.800 -0.032 0.000 2.396 528 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 528 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 528 G C 1.436 176.321 174.900 -0.024 0.000 1.166 528 G CA 0.611 45.688 45.100 -0.039 0.000 0.793 528 G HN 0.167 nan 8.290 nan 0.000 0.533 529 V N 1.110 121.003 119.914 -0.034 0.000 2.237 529 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 529 V C 3.089 179.217 176.094 0.057 0.000 1.046 529 V CA 2.411 64.719 62.300 0.013 0.000 1.007 529 V CB -1.284 30.550 31.823 0.019 0.000 0.638 529 V HN 0.352 nan 8.190 nan 0.000 0.445 530 T N 0.503 115.079 114.554 0.036 0.000 2.685 530 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 530 T C 1.769 176.490 174.700 0.035 0.000 1.034 530 T CA 1.935 64.056 62.100 0.036 0.000 1.149 530 T CB -0.447 68.433 68.868 0.020 0.000 0.860 530 T HN 0.445 nan 8.240 nan 0.000 0.449 531 N N 0.695 119.411 118.700 0.026 0.000 2.459 531 N HA 0.097 4.837 4.740 -0.000 0.000 0.181 531 N C 1.764 177.301 175.510 0.044 0.000 1.046 531 N CA 0.508 53.569 53.050 0.018 0.000 0.904 531 N CB -0.125 38.364 38.487 0.004 0.000 0.964 531 N HN 0.398 nan 8.380 nan 0.000 0.444 532 L N 0.454 121.739 121.223 0.103 0.000 2.095 532 L HA -0.003 4.337 4.340 -0.000 0.000 0.204 532 L C 2.395 179.403 176.870 0.229 0.000 1.080 532 L CA 0.434 55.406 54.840 0.221 0.000 0.759 532 L CB -0.401 41.829 42.059 0.285 0.000 0.914 532 L HN 0.135 nan 8.230 nan 0.000 0.439 533 L N 0.400 121.717 121.223 0.157 0.000 1.971 533 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 533 L C 2.560 179.476 176.870 0.077 0.000 1.072 533 L CA 1.842 56.753 54.840 0.119 0.000 0.758 533 L CB -0.176 41.932 42.059 0.082 0.000 0.889 533 L HN 0.184 nan 8.230 nan 0.000 0.433 534 I N -0.233 120.358 120.570 0.034 0.000 2.335 534 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 534 I C 2.606 178.694 176.117 -0.049 0.000 1.129 534 I CA 1.006 62.297 61.300 -0.014 0.000 1.402 534 I CB -0.399 37.581 38.000 -0.033 0.000 1.069 534 I HN 0.319 nan 8.210 nan 0.000 0.424 535 K N 0.626 120.981 120.400 -0.074 0.000 2.116 535 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 535 K C 1.508 177.870 176.600 -0.398 0.000 1.052 535 K CA 1.628 57.758 56.287 -0.261 0.000 0.952 535 K CB 0.073 32.358 32.500 -0.359 0.000 0.729 535 K HN 0.287 nan 8.250 nan 0.000 0.446 536 Y N -1.443 118.900 120.300 0.070 0.000 2.444 536 Y HA 0.239 4.789 4.550 -0.000 0.000 0.249 536 Y C 1.829 177.818 175.900 0.149 0.000 1.134 536 Y CA 0.412 58.574 58.100 0.102 0.000 1.261 536 Y CB 1.092 39.595 38.460 0.071 0.000 1.143 536 Y HN 0.142 nan 8.280 nan 0.000 0.523 537 G N -1.462 107.465 108.800 0.212 0.000 2.599 537 G HA2 0.114 4.074 3.960 -0.000 0.000 0.196 537 G HA3 0.114 4.074 3.960 -0.000 0.000 0.196 537 G C 1.194 176.275 174.900 0.302 0.000 1.148 537 G CA 0.137 45.361 45.100 0.207 0.000 0.809 537 G HN 0.230 nan 8.290 nan 0.000 0.764 538 I N 0.343 120.976 120.570 0.105 0.000 2.947 538 I HA 0.191 4.361 4.170 -0.000 0.000 0.263 538 I C 1.125 177.132 176.117 -0.182 0.000 1.130 538 I CA -0.006 61.262 61.300 -0.053 0.000 1.448 538 I CB 0.303 38.246 38.000 -0.094 0.000 1.222 538 I HN 0.078 nan 8.210 nan 0.000 0.453 539 E N 2.617 122.742 120.200 -0.124 0.000 2.442 539 E HA 0.079 4.429 4.350 -0.000 0.000 0.262 539 E C -0.524 175.981 176.600 -0.158 0.000 1.004 539 E CA 0.232 56.538 56.400 -0.157 0.000 0.928 539 E CB 0.616 30.240 29.700 -0.126 0.000 0.937 539 E HN 0.193 nan 8.360 nan 0.000 0.446 540 R N 2.717 123.107 120.500 -0.183 0.000 2.837 540 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 540 R C -0.866 175.359 176.300 -0.126 0.000 0.993 540 R CA -0.865 55.135 56.100 -0.166 0.000 0.931 540 R CB 1.938 32.123 30.300 -0.192 0.000 1.206 540 R HN 0.339 nan 8.270 nan 0.000 0.474 541 K N 1.083 121.422 120.400 -0.102 0.000 2.508 541 K HA 0.418 4.738 4.320 -0.000 0.000 0.260 541 K C -2.749 173.815 176.600 -0.060 0.000 0.949 541 K CA -2.071 54.170 56.287 -0.076 0.000 0.834 541 K CB 2.698 35.160 32.500 -0.065 0.000 1.365 541 K HN 0.380 nan 8.250 nan 0.000 0.437 542 P HA -0.001 nan 4.420 nan 0.000 0.271 542 P C -1.164 176.123 177.300 -0.023 0.000 1.216 542 P CA 0.186 63.268 63.100 -0.029 0.000 0.771 542 P CB 0.829 32.517 31.700 -0.020 0.000 0.864 543 D N 1.294 121.685 120.400 -0.016 0.000 2.269 543 D HA 0.089 4.729 4.640 -0.000 0.000 0.244 543 D C 1.262 177.562 176.300 0.000 0.000 0.992 543 D CA -0.425 53.569 54.000 -0.010 0.000 0.894 543 D CB 1.935 42.729 40.800 -0.011 0.000 1.248 543 D HN 0.260 nan 8.370 nan 0.000 0.468 544 S N 1.101 116.802 115.700 0.002 0.000 2.419 544 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 544 S C 1.504 176.109 174.600 0.009 0.000 1.019 544 S CA 2.120 60.325 58.200 0.007 0.000 0.982 544 S CB -0.372 62.833 63.200 0.007 0.000 0.789 544 S HN 0.676 nan 8.310 nan 0.000 0.490 545 T N -3.085 111.474 114.554 0.008 0.000 3.073 545 T HA 0.349 4.699 4.350 -0.000 0.000 0.264 545 T C 0.842 175.561 174.700 0.033 0.000 0.893 545 T CA -0.517 61.588 62.100 0.009 0.000 0.863 545 T CB -0.173 68.695 68.868 -0.000 0.000 1.247 545 T HN 0.308 nan 8.240 nan 0.000 0.546 546 K N 1.993 122.416 120.400 0.038 0.000 2.446 546 K HA 0.517 4.837 4.320 -0.000 0.000 0.203 546 K C 1.362 178.006 176.600 0.074 0.000 1.027 546 K CA 0.116 56.448 56.287 0.075 0.000 1.166 546 K CB 0.364 32.885 32.500 0.035 0.000 0.869 546 K HN 0.557 nan 8.250 nan 0.000 0.504 547 G N 1.146 109.968 108.800 0.036 0.000 2.578 547 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.275 547 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.275 547 G C -0.274 174.626 174.900 -0.001 0.000 1.271 547 G CA -0.361 44.748 45.100 0.014 0.000 0.941 547 G HN 0.215 nan 8.290 nan 0.000 0.564 548 T N 1.749 116.296 114.554 -0.012 0.000 2.780 548 T HA 0.580 4.930 4.350 -0.000 0.000 0.294 548 T C -0.011 174.656 174.700 -0.056 0.000 0.949 548 T CA 0.775 62.853 62.100 -0.037 0.000 1.074 548 T CB 0.580 69.421 68.868 -0.043 0.000 0.910 548 T HN 1.330 nan 8.240 nan 0.000 0.501 549 L N 0.907 122.077 121.223 -0.089 0.000 2.720 549 L HA 0.817 5.157 4.340 -0.000 0.000 0.261 549 L C 0.159 176.916 176.870 -0.187 0.000 1.046 549 L CA -1.354 53.397 54.840 -0.149 0.000 0.886 549 L CB 0.699 42.662 42.059 -0.159 0.000 1.493 549 L HN 0.532 nan 8.230 nan 0.000 0.407 550 S N -0.712 114.806 115.700 -0.303 0.000 2.694 550 S HA 0.494 4.964 4.470 -0.000 0.000 0.278 550 S C 0.345 174.784 174.600 -0.269 0.000 1.152 550 S CA -0.393 57.628 58.200 -0.298 0.000 1.010 550 S CB 0.718 63.656 63.200 -0.437 0.000 1.104 550 S HN 0.677 nan 8.310 nan 0.000 0.547 551 N N 0.751 119.375 118.700 -0.127 0.000 2.290 551 N HA 0.015 4.755 4.740 -0.000 0.000 0.179 551 N C 1.764 177.295 175.510 0.035 0.000 1.016 551 N CA 1.301 54.338 53.050 -0.022 0.000 0.871 551 N CB -0.420 38.111 38.487 0.073 0.000 0.987 551 N HN 0.891 nan 8.380 nan 0.000 0.431 552 W N 1.762 123.091 121.300 0.049 0.000 2.363 552 W HA -0.050 4.610 4.660 0.000 0.000 0.296 552 W C 1.294 177.832 176.519 0.032 0.000 1.212 552 W CA 0.359 57.733 57.345 0.048 0.000 1.260 552 W CB -1.016 28.480 29.460 0.061 0.000 1.131 552 W HN 0.097 nan 8.180 nan 0.000 0.530 553 Q N 1.154 120.587 119.800 -0.610 0.000 2.124 553 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 553 Q C 2.352 178.216 176.000 -0.227 0.000 0.977 553 Q CA 1.921 57.376 55.803 -0.580 0.000 0.850 553 Q CB -0.207 28.050 28.738 -0.802 0.000 0.901 553 Q HN 0.345 nan 8.270 nan 0.000 0.429 554 K N 0.472 120.777 120.400 -0.158 0.000 2.097 554 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 554 K C 2.094 178.682 176.600 -0.020 0.000 1.049 554 K CA 1.196 57.439 56.287 -0.073 0.000 0.933 554 K CB -0.042 32.431 32.500 -0.045 0.000 0.717 554 K HN 0.302 nan 8.250 nan 0.000 0.442 555 Q N 0.331 120.145 119.800 0.023 0.000 2.046 555 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 555 Q C 2.173 178.207 176.000 0.057 0.000 0.975 555 Q CA 1.445 57.283 55.803 0.060 0.000 0.836 555 Q CB -0.192 28.612 28.738 0.109 0.000 0.896 555 Q HN 0.176 nan 8.270 nan 0.000 0.428 556 M N 0.643 120.285 119.600 0.071 0.000 2.108 556 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 556 M C 1.698 177.994 176.300 -0.007 0.000 1.066 556 M CA 1.432 56.766 55.300 0.058 0.000 1.107 556 M CB -0.371 32.285 32.600 0.093 0.000 1.356 556 M HN 0.160 nan 8.290 nan 0.000 0.406 557 L N 0.511 121.714 121.223 -0.034 0.000 1.970 557 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 557 L C 2.050 178.909 176.870 -0.018 0.000 1.071 557 L CA 2.189 57.002 54.840 -0.045 0.000 0.751 557 L CB -1.193 40.834 42.059 -0.054 0.000 0.889 557 L HN 0.322 nan 8.230 nan 0.000 0.432 558 D N -1.049 119.349 120.400 -0.004 0.000 2.133 558 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 558 D C 2.329 178.637 176.300 0.014 0.000 0.997 558 D CA 0.934 54.938 54.000 0.006 0.000 0.840 558 D CB -0.167 40.644 40.800 0.018 0.000 0.947 558 D HN 0.184 nan 8.370 nan 0.000 0.452 559 R N 0.344 120.864 120.500 0.033 0.000 2.073 559 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 559 R C 2.684 179.017 176.300 0.055 0.000 1.134 559 R CA 0.412 56.546 56.100 0.057 0.000 0.952 559 R CB -1.143 29.204 30.300 0.078 0.000 0.850 559 R HN 0.314 nan 8.270 nan 0.000 0.433 560 L N 1.158 122.396 121.223 0.025 0.000 2.012 560 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 560 L C 2.112 179.066 176.870 0.140 0.000 1.073 560 L CA 1.313 56.176 54.840 0.039 0.000 0.748 560 L CB -0.527 41.444 42.059 -0.147 0.000 0.891 560 L HN 0.192 nan 8.230 nan 0.000 0.431 561 N N -0.162 118.564 118.700 0.043 0.000 2.244 561 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 561 N C 1.736 177.207 175.510 -0.065 0.000 1.016 561 N CA 1.125 54.179 53.050 0.005 0.000 0.866 561 N CB -0.061 38.419 38.487 -0.012 0.000 0.980 561 N HN 0.457 nan 8.380 nan 0.000 0.430 562 E N 0.810 120.942 120.200 -0.114 0.000 2.072 562 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 562 E C 2.000 178.257 176.600 -0.572 0.000 0.985 562 E CA 0.929 57.115 56.400 -0.357 0.000 0.801 562 E CB -0.076 29.467 29.700 -0.261 0.000 0.750 562 E HN 0.308 nan 8.360 nan 0.000 0.452 563 A N 1.264 123.988 122.820 -0.160 0.000 1.917 563 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 563 A C 2.541 180.115 177.584 -0.016 0.000 1.182 563 A CA 1.965 54.031 52.037 0.047 0.000 0.633 563 A CB -0.919 18.269 19.000 0.313 0.000 0.819 563 A HN 0.253 nan 8.150 nan 0.000 0.448 564 V N -2.788 117.075 119.914 -0.086 0.000 2.719 564 V HA -0.074 4.046 4.120 -0.000 0.000 0.252 564 V C 1.947 177.979 176.094 -0.102 0.000 1.065 564 V CA 2.003 64.159 62.300 -0.241 0.000 1.086 564 V CB -0.750 30.716 31.823 -0.594 0.000 0.700 564 V HN 0.454 nan 8.190 nan 0.000 0.467 565 K N -0.208 120.116 120.400 -0.127 0.000 2.148 565 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 565 K C 1.916 178.514 176.600 -0.003 0.000 1.050 565 K CA 1.895 58.140 56.287 -0.070 0.000 0.942 565 K CB -0.396 32.011 32.500 -0.156 0.000 0.724 565 K HN 0.641 nan 8.250 nan 0.000 0.446 566 Y N 0.320 120.656 120.300 0.059 0.000 2.632 566 Y HA -0.114 4.436 4.550 -0.000 0.000 0.301 566 Y C 2.002 177.936 175.900 0.057 0.000 1.172 566 Y CA 0.551 58.684 58.100 0.055 0.000 1.328 566 Y CB 0.078 38.574 38.460 0.059 0.000 1.016 566 Y HN 0.209 nan 8.280 nan 0.000 0.529 567 T N -5.548 109.109 114.554 0.172 0.000 3.003 567 T HA 0.456 4.806 4.350 -0.000 0.000 0.261 567 T C 1.489 176.274 174.700 0.143 0.000 1.003 567 T CA 0.443 62.634 62.100 0.152 0.000 0.917 567 T CB 0.819 69.779 68.868 0.154 0.000 1.084 567 T HN 0.323 nan 8.240 nan 0.000 0.522 568 G N 0.733 109.612 108.800 0.131 0.000 2.255 568 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.196 568 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.196 568 G C -0.151 174.810 174.900 0.101 0.000 0.998 568 G CA -0.276 44.887 45.100 0.105 0.000 0.656 568 G HN 0.616 nan 8.290 nan 0.000 0.490 569 Y N 3.285 123.606 120.300 0.035 0.000 2.815 569 Y HA 0.298 4.848 4.550 -0.000 0.000 0.346 569 Y C 1.870 177.762 175.900 -0.012 0.000 1.267 569 Y CA 1.530 59.641 58.100 0.019 0.000 1.604 569 Y CB 0.813 39.242 38.460 -0.052 0.000 1.218 569 Y HN 0.310 nan 8.280 nan 0.000 0.527 570 T N 0.524 114.743 114.554 -0.558 0.000 3.086 570 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 570 T C 1.633 176.001 174.700 -0.554 0.000 1.074 570 T CA 0.376 62.221 62.100 -0.425 0.000 0.988 570 T CB -0.110 68.615 68.868 -0.239 0.000 0.988 570 T HN 0.712 nan 8.240 nan 0.000 0.530 571 G N 0.190 108.297 108.800 -1.154 0.000 2.712 571 G HA2 0.507 4.467 3.960 -0.000 0.000 0.212 571 G HA3 0.507 4.467 3.960 -0.000 0.000 0.212 571 G C 0.926 175.737 174.900 -0.147 0.000 1.142 571 G CA 0.136 44.865 45.100 -0.619 0.000 0.789 571 G HN 1.065 nan 8.290 nan 0.000 0.535 572 G N -0.143 108.648 108.800 -0.014 0.000 2.395 572 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.201 572 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.201 572 G C -1.240 173.806 174.900 0.243 0.000 1.206 572 G CA -0.214 44.954 45.100 0.113 0.000 1.210 572 G HN 0.168 nan 8.290 nan 0.000 0.557 573 D N -0.258 120.214 120.400 0.121 0.000 2.329 573 D HA 0.498 5.138 4.640 -0.000 0.000 0.246 573 D C 0.905 177.178 176.300 -0.046 0.000 1.111 573 D CA 0.156 54.180 54.000 0.041 0.000 0.941 573 D CB 1.968 42.770 40.800 0.004 0.000 1.169 573 D HN 0.280 nan 8.370 nan 0.000 0.441 574 V N 0.808 120.611 119.914 -0.184 0.000 3.562 574 V HA 0.038 4.158 4.120 -0.000 0.000 0.270 574 V C 0.004 175.956 176.094 -0.237 0.000 1.418 574 V CA 0.280 62.337 62.300 -0.405 0.000 1.033 574 V CB 1.157 32.558 31.823 -0.704 0.000 0.820 574 V HN 0.248 nan 8.190 nan 0.000 0.441 575 V N 1.871 121.737 119.914 -0.079 0.000 2.376 575 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 575 V C 0.098 176.137 176.094 -0.092 0.000 1.015 575 V CA -0.435 61.844 62.300 -0.035 0.000 0.834 575 V CB 1.578 33.425 31.823 0.040 0.000 1.001 575 V HN 0.366 nan 8.190 nan 0.000 0.428 576 N N 3.562 122.170 118.700 -0.153 0.000 2.203 576 N HA 0.173 4.913 4.740 -0.000 0.000 0.207 576 N C -0.089 175.417 175.510 -0.006 0.000 1.130 576 N CA 0.101 53.116 53.050 -0.058 0.000 0.861 576 N CB 0.603 39.120 38.487 0.050 0.000 1.005 576 N HN 1.003 nan 8.380 nan 0.000 0.507 577 H N -4.062 115.017 119.070 0.015 0.000 2.904 577 H HA 0.465 5.021 4.556 -0.000 0.000 0.290 577 H C 0.276 175.592 175.328 -0.020 0.000 1.437 577 H CA -0.887 55.160 56.048 -0.001 0.000 1.147 577 H CB -0.047 29.724 29.762 0.016 0.000 1.824 577 H HN -0.093 nan 8.280 nan 0.000 0.505 578 G N -0.237 108.661 108.800 0.163 0.000 2.785 578 G HA2 0.347 4.307 3.960 -0.000 0.000 0.256 578 G HA3 0.347 4.307 3.960 -0.000 0.000 0.256 578 G C 0.256 175.206 174.900 0.084 0.000 1.248 578 G CA 0.025 45.152 45.100 0.045 0.000 0.914 578 G HN 1.035 nan 8.290 nan 0.000 0.580 579 T N -2.745 111.783 114.554 -0.043 0.000 2.788 579 T HA 0.223 4.573 4.350 -0.000 0.000 0.287 579 T C 1.192 175.856 174.700 -0.059 0.000 1.007 579 T CA 0.335 62.389 62.100 -0.077 0.000 1.005 579 T CB 1.367 70.109 68.868 -0.210 0.000 1.012 579 T HN 0.494 nan 8.240 nan 0.000 0.530 580 E N 0.044 120.183 120.200 -0.102 0.000 2.338 580 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 580 E C 1.964 178.443 176.600 -0.203 0.000 1.007 580 E CA 1.062 57.410 56.400 -0.086 0.000 0.849 580 E CB -0.359 29.317 29.700 -0.041 0.000 0.774 580 E HN 0.588 nan 8.360 nan 0.000 0.506 581 Q N 0.163 119.747 119.800 -0.359 0.000 2.488 581 Q HA -0.058 4.282 4.340 -0.000 0.000 0.211 581 Q C 0.320 176.199 176.000 -0.201 0.000 0.967 581 Q CA 0.848 56.398 55.803 -0.422 0.000 0.926 581 Q CB 0.257 28.579 28.738 -0.693 0.000 0.992 581 Q HN 0.399 nan 8.270 nan 0.000 0.506 582 D N -0.055 120.281 120.400 -0.106 0.000 2.440 582 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 582 D C -0.105 176.170 176.300 -0.042 0.000 1.150 582 D CA -0.054 53.916 54.000 -0.049 0.000 0.832 582 D CB 0.121 40.906 40.800 -0.024 0.000 0.992 582 D HN 0.047 nan 8.370 nan 0.000 0.502 583 N N 1.650 120.326 118.700 -0.040 0.000 3.034 583 N HA 0.024 4.764 4.740 -0.000 0.000 0.265 583 N C 0.744 176.252 175.510 -0.002 0.000 1.166 583 N CA 0.095 53.150 53.050 0.008 0.000 1.081 583 N CB 0.261 38.774 38.487 0.043 0.000 1.378 583 N HN 0.035 nan 8.380 nan 0.000 0.520 584 E N 0.501 120.683 120.200 -0.030 0.000 2.299 584 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 584 E C 0.733 177.279 176.600 -0.091 0.000 0.998 584 E CA 0.491 56.861 56.400 -0.050 0.000 0.851 584 E CB 0.460 30.123 29.700 -0.060 0.000 0.795 584 E HN 0.617 nan 8.360 nan 0.000 0.492 585 E N -0.064 120.051 120.200 -0.141 0.000 2.086 585 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 585 E C 0.016 176.156 176.600 -0.766 0.000 0.975 585 E CA 0.626 56.763 56.400 -0.439 0.000 0.813 585 E CB 0.342 29.765 29.700 -0.461 0.000 0.768 585 E HN 0.132 nan 8.360 nan 0.000 0.457 586 F N 1.130 121.078 119.950 -0.003 0.000 2.597 586 F HA 0.275 4.802 4.527 -0.000 0.000 0.336 586 F C -2.289 173.518 175.800 0.010 0.000 1.432 586 F CA -2.141 55.854 58.000 -0.008 0.000 1.120 586 F CB 0.920 39.892 39.000 -0.047 0.000 1.253 586 F HN -0.150 nan 8.300 nan 0.000 0.546 587 P HA -0.013 nan 4.420 nan 0.000 0.266 587 P C -0.205 177.169 177.300 0.123 0.000 1.195 587 P CA 0.395 63.585 63.100 0.150 0.000 0.768 587 P CB 1.276 33.094 31.700 0.197 0.000 0.838 588 E N 2.024 122.305 120.200 0.135 0.000 2.212 588 E HA 0.332 4.682 4.350 -0.000 0.000 0.270 588 E C -0.261 176.361 176.600 0.036 0.000 0.956 588 E CA -0.771 55.681 56.400 0.086 0.000 0.825 588 E CB 2.095 31.870 29.700 0.126 0.000 1.167 588 E HN 0.399 nan 8.360 nan 0.000 0.400 589 K N 2.700 123.038 120.400 -0.104 0.000 2.559 589 K HA 0.214 4.534 4.320 -0.000 0.000 0.249 589 K C -1.247 175.261 176.600 -0.153 0.000 0.958 589 K CA -0.453 55.616 56.287 -0.362 0.000 0.901 589 K CB 0.717 32.799 32.500 -0.697 0.000 1.124 589 K HN 0.296 nan 8.250 nan 0.000 0.437 590 D N 3.113 123.549 120.400 0.059 0.000 2.175 590 D HA 0.108 4.748 4.640 -0.000 0.000 0.248 590 D C 0.501 176.893 176.300 0.154 0.000 1.047 590 D CA -0.503 53.560 54.000 0.105 0.000 0.883 590 D CB 1.643 42.527 40.800 0.141 0.000 1.180 590 D HN 0.513 nan 8.370 nan 0.000 0.438 591 N N 0.902 119.657 118.700 0.092 0.000 2.142 591 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 591 N C -0.124 175.439 175.510 0.088 0.000 1.023 591 N CA 1.000 54.112 53.050 0.104 0.000 0.852 591 N CB 0.346 38.867 38.487 0.057 0.000 0.998 591 N HN 0.567 nan 8.380 nan 0.000 0.424 592 E N 0.613 120.845 120.200 0.053 0.000 2.176 592 E HA 0.363 4.713 4.350 -0.000 0.000 0.267 592 E C -0.551 176.047 176.600 -0.004 0.000 0.893 592 E CA -0.544 55.867 56.400 0.018 0.000 0.761 592 E CB 2.162 31.873 29.700 0.020 0.000 1.133 592 E HN -0.042 nan 8.360 nan 0.000 0.409 593 I N 2.875 123.402 120.570 -0.071 0.000 2.377 593 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 593 I C -0.462 175.660 176.117 0.008 0.000 0.987 593 I CA -0.926 60.311 61.300 -0.104 0.000 1.185 593 I CB 0.617 38.397 38.000 -0.367 0.000 1.341 593 I HN 0.534 nan 8.210 nan 0.000 0.455 594 F N 7.687 127.609 119.950 -0.046 0.000 2.411 594 F HA 0.553 5.079 4.527 -0.000 0.000 0.355 594 F C -0.260 175.559 175.800 0.032 0.000 1.117 594 F CA -0.638 57.347 58.000 -0.025 0.000 1.139 594 F CB 0.519 39.511 39.000 -0.013 0.000 1.120 594 F HN 0.235 nan 8.300 nan 0.000 0.493 595 I N 7.467 127.725 120.570 -0.521 0.000 2.530 595 I HA 0.391 4.561 4.170 -0.000 0.000 0.297 595 I C -0.653 175.170 176.117 -0.490 0.000 1.011 595 I CA -0.858 60.182 61.300 -0.432 0.000 1.107 595 I CB 2.115 39.883 38.000 -0.386 0.000 1.285 595 I HN 0.418 nan 8.210 nan 0.000 0.436 596 I N 5.437 125.874 120.570 -0.222 0.000 2.420 596 I HA 0.199 4.369 4.170 -0.000 0.000 0.282 596 I C -0.435 175.684 176.117 0.003 0.000 1.019 596 I CA -0.732 60.549 61.300 -0.031 0.000 1.130 596 I CB 1.304 39.368 38.000 0.106 0.000 1.262 596 I HN 0.627 nan 8.210 nan 0.000 0.454 597 N N 8.054 126.742 118.700 -0.020 0.000 2.408 597 N HA 0.302 5.042 4.740 -0.000 0.000 0.260 597 N C -1.954 173.369 175.510 -0.311 0.000 1.242 597 N CA -2.063 50.813 53.050 -0.291 0.000 0.959 597 N CB 0.034 38.411 38.487 -0.183 0.000 1.201 597 N HN 0.219 nan 8.380 nan 0.000 0.511 598 P HA -0.125 nan 4.420 nan 0.000 0.226 598 P C -0.161 177.069 177.300 -0.117 0.000 1.146 598 P CA 1.300 64.254 63.100 -0.244 0.000 0.773 598 P CB 0.190 31.755 31.700 -0.225 0.000 0.772 599 E N -1.041 119.089 120.200 -0.116 0.000 2.465 599 E HA 0.288 4.638 4.350 -0.000 0.000 0.191 599 E C 1.427 177.999 176.600 -0.047 0.000 1.053 599 E CA 0.478 56.843 56.400 -0.059 0.000 0.869 599 E CB -0.765 28.908 29.700 -0.046 0.000 0.977 599 E HN 0.196 nan 8.360 nan 0.000 0.483 600 G N 1.030 109.808 108.800 -0.037 0.000 2.143 600 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.248 600 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.248 600 G C -0.164 174.680 174.900 -0.092 0.000 0.991 600 G CA 0.143 45.232 45.100 -0.018 0.000 0.689 600 G HN 0.325 nan 8.290 nan 0.000 0.522 601 E N -0.749 119.420 120.200 -0.051 0.000 2.283 601 E HA 0.609 4.959 4.350 -0.000 0.000 0.267 601 E C -0.251 176.435 176.600 0.144 0.000 1.045 601 E CA -0.716 55.643 56.400 -0.069 0.000 0.884 601 E CB 1.009 30.704 29.700 -0.008 0.000 1.106 601 E HN 0.274 nan 8.360 nan 0.000 0.408 602 F N 2.228 122.177 119.950 -0.002 0.000 2.404 602 F HA 0.383 4.910 4.527 -0.000 0.000 0.354 602 F C 0.066 175.846 175.800 -0.032 0.000 1.122 602 F CA -1.037 56.938 58.000 -0.043 0.000 1.080 602 F CB 0.878 39.974 39.000 0.160 0.000 1.131 602 F HN 0.082 nan 8.300 nan 0.000 0.471 603 I N 4.545 125.128 120.570 0.021 0.000 2.785 603 I HA 0.502 4.672 4.170 -0.000 0.000 0.302 603 I C -0.906 175.169 176.117 -0.070 0.000 1.069 603 I CA -1.116 60.166 61.300 -0.029 0.000 1.045 603 I CB 2.118 40.024 38.000 -0.156 0.000 1.236 603 I HN 0.518 nan 8.210 nan 0.000 0.429 604 L N 4.228 125.440 121.223 -0.018 0.000 2.528 604 L HA 0.491 4.831 4.340 -0.000 0.000 0.267 604 L C 0.069 176.908 176.870 -0.052 0.000 0.961 604 L CA -0.071 54.779 54.840 0.017 0.000 0.866 604 L CB 1.789 43.928 42.059 0.132 0.000 1.248 604 L HN 0.857 nan 8.230 nan 0.000 0.404 605 T N 0.428 114.911 114.554 -0.117 0.000 2.868 605 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 605 T C 0.747 175.425 174.700 -0.036 0.000 1.028 605 T CA -0.666 61.376 62.100 -0.098 0.000 1.059 605 T CB 1.292 70.066 68.868 -0.155 0.000 0.991 605 T HN 0.604 nan 8.240 nan 0.000 0.531 606 K N 1.307 121.697 120.400 -0.016 0.000 2.202 606 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 606 K C 0.795 177.408 176.600 0.022 0.000 1.051 606 K CA 0.585 56.876 56.287 0.006 0.000 0.977 606 K CB -0.136 32.370 32.500 0.010 0.000 0.792 606 K HN 0.881 nan 8.250 nan 0.000 0.469 607 N N -1.472 117.244 118.700 0.027 0.000 2.494 607 N HA -0.020 4.720 4.740 -0.000 0.000 0.270 607 N C 0.254 175.833 175.510 0.115 0.000 1.285 607 N CA -0.667 52.429 53.050 0.077 0.000 0.812 607 N CB 0.752 39.278 38.487 0.065 0.000 1.557 607 N HN 0.003 nan 8.380 nan 0.000 0.487 608 W N 1.373 122.643 121.300 -0.050 0.000 2.275 608 W HA -0.315 4.345 4.660 -0.000 0.000 0.321 608 W C 0.855 177.324 176.519 -0.083 0.000 1.269 608 W CA 2.482 59.799 57.345 -0.046 0.000 1.274 608 W CB 0.167 29.608 29.460 -0.033 0.000 1.141 608 W HN 0.699 nan 8.180 nan 0.000 0.493 609 E N -0.247 119.985 120.200 0.054 0.000 2.058 609 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 609 E C 2.120 178.614 176.600 -0.178 0.000 0.997 609 E CA 2.042 58.376 56.400 -0.109 0.000 0.801 609 E CB -1.082 28.598 29.700 -0.033 0.000 0.746 609 E HN 0.328 nan 8.360 nan 0.000 0.450 610 M N 0.099 119.639 119.600 -0.099 0.000 2.213 610 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 610 M C 1.504 177.726 176.300 -0.130 0.000 1.062 610 M CA 1.470 56.717 55.300 -0.088 0.000 1.105 610 M CB -0.061 32.516 32.600 -0.039 0.000 1.385 610 M HN 0.077 nan 8.290 nan 0.000 0.417 611 T N -0.128 114.298 114.554 -0.212 0.000 2.867 611 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 611 T C 1.563 176.079 174.700 -0.307 0.000 1.057 611 T CA 1.372 63.314 62.100 -0.264 0.000 1.136 611 T CB -0.609 68.028 68.868 -0.385 0.000 0.874 611 T HN 0.678 nan 8.240 nan 0.000 0.466 612 G N 1.203 109.678 108.800 -0.540 0.000 2.403 612 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 612 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 612 G C 1.728 176.377 174.900 -0.417 0.000 1.154 612 G CA 0.054 44.707 45.100 -0.744 0.000 0.784 612 G HN 0.388 nan 8.290 nan 0.000 0.538 613 R N -0.797 119.543 120.500 -0.267 0.000 2.066 613 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 613 R C 2.241 178.471 176.300 -0.116 0.000 1.131 613 R CA 1.181 57.178 56.100 -0.171 0.000 0.955 613 R CB -0.579 29.655 30.300 -0.110 0.000 0.851 613 R HN 0.391 nan 8.270 nan 0.000 0.432 614 F N 1.673 121.502 119.950 -0.202 0.000 2.010 614 F HA -0.247 4.280 4.527 -0.000 0.000 0.296 614 F C 2.187 177.848 175.800 -0.233 0.000 1.146 614 F CA 1.672 59.564 58.000 -0.179 0.000 1.181 614 F CB -0.333 38.573 39.000 -0.157 0.000 0.965 614 F HN -0.116 nan 8.300 nan 0.000 0.480 615 I N 0.291 120.898 120.570 0.061 0.000 2.236 615 I HA -0.375 3.795 4.170 -0.000 0.000 0.249 615 I C 2.476 178.426 176.117 -0.279 0.000 1.102 615 I CA 2.045 63.244 61.300 -0.168 0.000 1.365 615 I CB -0.647 37.269 38.000 -0.139 0.000 1.051 615 I HN 0.403 nan 8.210 nan 0.000 0.420 616 E N 1.125 121.191 120.200 -0.223 0.000 2.047 616 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 616 E C 2.264 178.751 176.600 -0.189 0.000 0.987 616 E CA 1.147 57.436 56.400 -0.184 0.000 0.799 616 E CB 0.018 29.608 29.700 -0.183 0.000 0.752 616 E HN 0.170 nan 8.360 nan 0.000 0.449 617 K N 0.163 120.422 120.400 -0.235 0.000 2.296 617 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 617 K C 0.579 177.010 176.600 -0.282 0.000 1.048 617 K CA 1.011 57.161 56.287 -0.228 0.000 0.966 617 K CB 0.120 32.485 32.500 -0.225 0.000 0.754 617 K HN 0.123 nan 8.250 nan 0.000 0.466 618 N N -0.924 117.508 118.700 -0.447 0.000 2.210 618 N HA 0.225 4.965 4.740 -0.000 0.000 0.203 618 N C 1.050 176.300 175.510 -0.434 0.000 1.175 618 N CA 0.075 52.855 53.050 -0.451 0.000 0.894 618 N CB 0.880 38.909 38.487 -0.763 0.000 1.041 618 N HN 0.073 nan 8.380 nan 0.000 0.506 619 I N -1.695 118.613 120.570 -0.438 0.000 3.809 619 I HA 0.023 4.193 4.170 -0.000 0.000 0.245 619 I C 1.653 177.722 176.117 -0.080 0.000 1.119 619 I CA 0.273 61.341 61.300 -0.387 0.000 1.597 619 I CB -0.254 37.364 38.000 -0.636 0.000 1.605 619 I HN -0.107 nan 8.210 nan 0.000 0.441 620 T N 0.462 114.936 114.554 -0.133 0.000 3.052 620 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 620 T C 1.052 175.778 174.700 0.043 0.000 1.147 620 T CA 1.457 63.567 62.100 0.016 0.000 1.089 620 T CB -0.426 68.461 68.868 0.032 0.000 0.875 620 T HN 0.521 nan 8.240 nan 0.000 0.541 621 G N 0.202 109.004 108.800 0.003 0.000 4.543 621 G HA2 0.426 4.386 3.960 -0.000 0.000 0.286 621 G HA3 0.426 4.386 3.960 -0.000 0.000 0.286 621 G C 0.151 175.070 174.900 0.031 0.000 1.112 621 G CA -0.432 44.677 45.100 0.015 0.000 0.870 621 G HN 0.304 nan 8.290 nan 0.000 0.540 622 K N 1.159 121.613 120.400 0.090 0.000 3.360 622 K HA 0.192 4.512 4.320 -0.000 0.000 0.179 622 K C -0.197 176.511 176.600 0.180 0.000 1.034 622 K CA -0.419 55.954 56.287 0.143 0.000 0.938 622 K CB 0.060 32.669 32.500 0.181 0.000 0.696 622 K HN 0.025 nan 8.250 nan 0.000 0.437 623 D N 0.940 121.385 120.400 0.075 0.000 2.746 623 D HA -0.257 4.383 4.640 -0.000 0.000 0.241 623 D C -1.128 175.041 176.300 -0.218 0.000 1.140 623 D CA 1.321 55.288 54.000 -0.056 0.000 0.707 623 D CB -0.814 39.907 40.800 -0.131 0.000 1.034 623 D HN 0.315 nan 8.370 nan 0.000 0.423 624 Y N -0.901 119.428 120.300 0.047 0.000 2.492 624 Y HA 0.404 4.954 4.550 -0.000 0.000 0.346 624 Y C 0.183 176.132 175.900 0.081 0.000 0.997 624 Y CA -1.255 56.884 58.100 0.065 0.000 1.025 624 Y CB 1.385 39.903 38.460 0.097 0.000 1.263 624 Y HN 0.019 nan 8.280 nan 0.000 0.454 625 L N 4.102 125.445 121.223 0.201 0.000 2.410 625 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 625 L C -1.567 175.481 176.870 0.297 0.000 1.144 625 L CA -0.094 54.839 54.840 0.155 0.000 0.863 625 L CB -0.382 41.662 42.059 -0.025 0.000 1.140 625 L HN 0.613 nan 8.230 nan 0.000 0.463 626 Y N 5.066 125.467 120.300 0.168 0.000 2.558 626 Y HA 0.561 5.111 4.550 -0.000 0.000 0.333 626 Y C -1.581 174.434 175.900 0.191 0.000 1.125 626 Y CA -0.952 57.236 58.100 0.146 0.000 1.039 626 Y CB 1.528 40.049 38.460 0.102 0.000 1.331 626 Y HN 0.604 nan 8.280 nan 0.000 0.456 627 Y N 3.837 123.778 120.300 -0.599 0.000 2.482 627 Y HA 0.675 5.225 4.550 -0.000 0.000 0.334 627 Y C -1.886 173.654 175.900 -0.599 0.000 1.091 627 Y CA -2.017 55.834 58.100 -0.416 0.000 1.027 627 Y CB 0.616 38.879 38.460 -0.330 0.000 1.306 627 Y HN 0.512 nan 8.280 nan 0.000 0.446 628 F N 0.724 120.509 119.950 -0.275 0.000 2.399 628 F HA 0.553 5.080 4.527 -0.000 0.000 0.328 628 F C 0.119 175.579 175.800 -0.567 0.000 1.084 628 F CA -1.772 55.882 58.000 -0.576 0.000 1.053 628 F CB 0.887 39.456 39.000 -0.720 0.000 1.209 628 F HN 0.772 nan 8.300 nan 0.000 0.502 629 N N 2.200 120.526 118.700 -0.624 0.000 2.223 629 N HA -0.088 4.652 4.740 -0.000 0.000 0.271 629 N C 0.922 176.235 175.510 -0.329 0.000 1.315 629 N CA 0.164 52.803 53.050 -0.685 0.000 0.835 629 N CB 0.480 38.139 38.487 -1.379 0.000 1.066 629 N HN 0.671 nan 8.380 nan 0.000 0.486 630 R N 1.435 121.833 120.500 -0.170 0.000 2.241 630 R HA -0.097 4.243 4.340 -0.000 0.000 0.224 630 R C 1.455 177.787 176.300 0.053 0.000 1.101 630 R CA 0.938 57.013 56.100 -0.041 0.000 0.995 630 R CB 0.008 30.264 30.300 -0.074 0.000 0.870 630 R HN 0.480 nan 8.270 nan 0.000 0.463 631 S N -0.403 115.307 115.700 0.016 0.000 2.461 631 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 631 S C 0.266 175.028 174.600 0.269 0.000 1.005 631 S CA 0.078 58.349 58.200 0.117 0.000 0.942 631 S CB 0.010 63.265 63.200 0.091 0.000 0.776 631 S HN 0.266 nan 8.310 nan 0.000 0.514 632 Y N 2.212 122.570 120.300 0.097 0.000 2.788 632 Y HA -0.115 4.434 4.550 -0.000 0.000 0.341 632 Y C 1.194 177.121 175.900 0.045 0.000 1.258 632 Y CA 0.093 58.216 58.100 0.039 0.000 1.503 632 Y CB -0.123 38.326 38.460 -0.019 0.000 1.325 632 Y HN 0.352 nan 8.280 nan 0.000 0.614 633 N N 0.737 119.470 118.700 0.056 0.000 2.741 633 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 633 N C -1.049 174.621 175.510 0.268 0.000 1.112 633 N CA 0.681 53.766 53.050 0.059 0.000 0.750 633 N CB -0.607 37.977 38.487 0.162 0.000 1.119 633 N HN 0.522 nan 8.380 nan 0.000 0.561 634 K N -0.083 120.481 120.400 0.274 0.000 2.466 634 K HA 0.566 4.886 4.320 -0.000 0.000 0.277 634 K C -0.835 175.979 176.600 0.356 0.000 1.039 634 K CA -0.784 55.689 56.287 0.310 0.000 0.904 634 K CB 1.636 34.249 32.500 0.188 0.000 1.506 634 K HN -0.073 nan 8.250 nan 0.000 0.441 635 I N 2.374 123.072 120.570 0.214 0.000 2.307 635 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 635 I C 0.138 176.300 176.117 0.075 0.000 1.054 635 I CA -0.531 60.863 61.300 0.156 0.000 1.218 635 I CB 1.136 39.173 38.000 0.063 0.000 1.398 635 I HN 0.625 nan 8.210 nan 0.000 0.475 636 A N 8.640 131.499 122.820 0.065 0.000 2.587 636 A HA 0.119 4.439 4.320 -0.000 0.000 0.235 636 A C -1.642 175.893 177.584 -0.081 0.000 1.044 636 A CA -0.557 51.469 52.037 -0.018 0.000 0.754 636 A CB -0.185 18.795 19.000 -0.033 0.000 0.968 636 A HN 0.519 nan 8.150 nan 0.000 0.509 637 P HA -0.078 nan 4.420 nan 0.000 0.215 637 P C 1.785 178.944 177.300 -0.236 0.000 1.157 637 P CA 1.696 64.707 63.100 -0.147 0.000 0.859 637 P CB 0.048 31.665 31.700 -0.139 0.000 0.786 638 G N 0.774 109.257 108.800 -0.529 0.000 2.552 638 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 638 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 638 G C 1.116 175.852 174.900 -0.272 0.000 1.240 638 G CA 1.247 45.790 45.100 -0.929 0.000 0.796 638 G HN 0.485 nan 8.290 nan 0.000 0.568 639 N N -1.088 117.509 118.700 -0.172 0.000 2.230 639 N HA 0.079 4.819 4.740 -0.000 0.000 0.202 639 N C 0.191 175.726 175.510 0.042 0.000 1.119 639 N CA 0.079 53.197 53.050 0.113 0.000 0.851 639 N CB 0.319 38.951 38.487 0.242 0.000 0.990 639 N HN -0.046 nan 8.380 nan 0.000 0.497 640 K N -0.844 119.550 120.400 -0.010 0.000 3.209 640 K HA -0.191 4.129 4.320 -0.000 0.000 0.289 640 K C -0.004 176.623 176.600 0.045 0.000 1.191 640 K CA 0.830 57.124 56.287 0.012 0.000 0.851 640 K CB -2.468 30.042 32.500 0.017 0.000 1.242 640 K HN 0.559 nan 8.250 nan 0.000 0.480 641 A N 0.512 123.358 122.820 0.044 0.000 2.483 641 A HA 0.312 4.632 4.320 -0.000 0.000 0.238 641 A C -0.179 177.481 177.584 0.127 0.000 1.070 641 A CA 0.180 52.252 52.037 0.058 0.000 0.770 641 A CB 0.075 19.091 19.000 0.028 0.000 1.008 641 A HN 0.336 nan 8.150 nan 0.000 0.497 642 Y N 2.447 122.727 120.300 -0.035 0.000 2.705 642 Y HA 0.539 5.089 4.550 -0.000 0.000 0.355 642 Y C -1.019 174.845 175.900 -0.060 0.000 1.039 642 Y CA -1.025 57.063 58.100 -0.020 0.000 1.233 642 Y CB 0.251 38.703 38.460 -0.014 0.000 1.103 642 Y HN 0.484 nan 8.280 nan 0.000 0.624 643 I N 4.672 125.006 120.570 -0.393 0.000 2.325 643 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 643 I C 0.028 175.851 176.117 -0.489 0.000 1.019 643 I CA -0.118 60.878 61.300 -0.507 0.000 1.302 643 I CB 0.923 38.546 38.000 -0.628 0.000 1.401 643 I HN 0.457 nan 8.210 nan 0.000 0.485 644 E N 5.670 125.658 120.200 -0.353 0.000 2.319 644 E HA 0.292 4.642 4.350 -0.000 0.000 0.268 644 E C -1.133 175.575 176.600 0.180 0.000 1.050 644 E CA -0.466 55.842 56.400 -0.153 0.000 0.878 644 E CB 1.985 31.616 29.700 -0.116 0.000 1.066 644 E HN 0.516 nan 8.360 nan 0.000 0.406 645 W N 1.437 122.660 121.300 -0.129 0.000 3.479 645 W HA 0.083 4.743 4.660 0.000 0.000 0.304 645 W C -1.149 175.250 176.519 -0.200 0.000 1.243 645 W CA -0.582 56.657 57.345 -0.177 0.000 1.202 645 W CB 1.974 31.255 29.460 -0.300 0.000 1.346 645 W HN 0.403 nan 8.180 nan 0.000 0.539 646 T N 2.161 116.467 114.554 -0.414 0.000 2.769 646 T HA 0.055 4.405 4.350 -0.000 0.000 0.293 646 T C -0.443 174.290 174.700 0.054 0.000 0.931 646 T CA 0.116 62.111 62.100 -0.175 0.000 1.139 646 T CB 0.896 69.617 68.868 -0.245 0.000 0.881 646 T HN 0.257 nan 8.240 nan 0.000 0.532 647 D N 3.748 124.242 120.400 0.156 0.000 2.464 647 D HA 0.347 4.987 4.640 -0.000 0.000 0.243 647 D C -1.673 174.759 176.300 0.221 0.000 1.104 647 D CA -2.679 51.513 54.000 0.321 0.000 0.883 647 D CB 1.549 42.594 40.800 0.408 0.000 1.050 647 D HN 0.090 nan 8.370 nan 0.000 0.524 648 P HA -0.196 nan 4.420 nan 0.000 0.218 648 P C 1.691 179.070 177.300 0.131 0.000 1.154 648 P CA 1.076 64.258 63.100 0.137 0.000 0.872 648 P CB 0.241 32.020 31.700 0.132 0.000 0.790 649 I N -1.079 119.582 120.570 0.152 0.000 2.145 649 I HA -0.326 3.843 4.170 -0.000 0.000 0.244 649 I C 1.963 178.151 176.117 0.118 0.000 1.075 649 I CA 2.194 63.570 61.300 0.126 0.000 1.332 649 I CB -1.260 36.818 38.000 0.131 0.000 1.033 649 I HN 0.079 nan 8.210 nan 0.000 0.410 650 T N 0.007 114.643 114.554 0.136 0.000 2.821 650 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 650 T C 1.854 176.617 174.700 0.104 0.000 1.046 650 T CA 1.229 63.404 62.100 0.126 0.000 1.139 650 T CB -0.233 68.719 68.868 0.139 0.000 0.871 650 T HN 0.334 nan 8.240 nan 0.000 0.454 651 K N 1.420 121.877 120.400 0.095 0.000 2.074 651 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 651 K C 2.383 179.024 176.600 0.068 0.000 1.048 651 K CA 1.429 57.760 56.287 0.073 0.000 0.926 651 K CB -0.321 32.217 32.500 0.063 0.000 0.713 651 K HN 0.338 nan 8.250 nan 0.000 0.444 652 A N 0.785 123.648 122.820 0.072 0.000 2.067 652 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 652 A C 1.848 179.466 177.584 0.057 0.000 1.156 652 A CA 1.013 53.087 52.037 0.062 0.000 0.683 652 A CB -0.269 18.772 19.000 0.068 0.000 0.808 652 A HN 0.345 nan 8.150 nan 0.000 0.455 653 K N 0.251 120.693 120.400 0.071 0.000 2.218 653 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 653 K C 1.518 178.141 176.600 0.038 0.000 1.046 653 K CA 1.447 57.774 56.287 0.066 0.000 0.933 653 K CB -0.420 32.144 32.500 0.106 0.000 0.728 653 K HN 0.596 nan 8.250 nan 0.000 0.454 654 I N 0.850 121.449 120.570 0.048 0.000 2.099 654 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 654 I C 0.868 176.961 176.117 -0.039 0.000 1.066 654 I CA 1.731 63.046 61.300 0.025 0.000 1.324 654 I CB -0.387 37.636 38.000 0.039 0.000 1.037 654 I HN 0.269 nan 8.210 nan 0.000 0.401 655 N N -0.174 118.510 118.700 -0.026 0.000 2.322 655 N HA 0.080 4.820 4.740 -0.000 0.000 0.216 655 N C -0.566 174.915 175.510 -0.048 0.000 1.144 655 N CA -0.047 52.973 53.050 -0.050 0.000 0.830 655 N CB 0.415 38.890 38.487 -0.021 0.000 1.034 655 N HN 0.191 nan 8.380 nan 0.000 0.484 656 T N 0.770 115.295 114.554 -0.048 0.000 2.829 656 T HA 0.386 4.736 4.350 -0.000 0.000 0.280 656 T C 0.220 174.866 174.700 -0.089 0.000 0.999 656 T CA -0.538 61.545 62.100 -0.027 0.000 0.983 656 T CB 1.798 70.684 68.868 0.031 0.000 0.968 656 T HN 0.005 nan 8.240 nan 0.000 0.446 657 I N 5.522 126.018 120.570 -0.124 0.000 2.474 657 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 657 I C -1.599 174.480 176.117 -0.064 0.000 1.048 657 I CA -2.230 58.948 61.300 -0.203 0.000 1.383 657 I CB 1.158 38.855 38.000 -0.506 0.000 1.412 657 I HN 0.350 nan 8.210 nan 0.000 0.531 658 P HA 0.039 nan 4.420 nan 0.000 0.269 658 P C -0.312 176.991 177.300 0.004 0.000 1.215 658 P CA -0.122 62.969 63.100 -0.015 0.000 0.780 658 P CB 0.618 32.332 31.700 0.025 0.000 0.898 659 T N 0.725 115.265 114.554 -0.023 0.000 2.847 659 T HA 0.083 4.433 4.350 -0.000 0.000 0.279 659 T C 1.667 176.393 174.700 0.043 0.000 0.984 659 T CA -0.050 62.013 62.100 -0.062 0.000 0.988 659 T CB 0.663 69.436 68.868 -0.158 0.000 1.040 659 T HN 0.406 nan 8.240 nan 0.000 0.528 660 S N 0.988 116.713 115.700 0.041 0.000 2.365 660 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 660 S C 2.261 176.965 174.600 0.173 0.000 1.039 660 S CA 1.784 60.028 58.200 0.073 0.000 1.033 660 S CB -0.617 62.620 63.200 0.062 0.000 0.887 660 S HN 0.730 nan 8.310 nan 0.000 0.447 661 A N 1.222 124.104 122.820 0.104 0.000 1.877 661 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 661 A C 1.304 178.968 177.584 0.133 0.000 1.186 661 A CA 1.290 53.385 52.037 0.096 0.000 0.620 661 A CB -0.667 18.355 19.000 0.037 0.000 0.822 661 A HN 0.728 nan 8.150 nan 0.000 0.443 662 E N -1.583 118.696 120.200 0.132 0.000 2.778 662 E HA 0.291 4.641 4.350 -0.000 0.000 0.318 662 E C -0.205 176.620 176.600 0.375 0.000 1.309 662 E CA -0.021 56.485 56.400 0.177 0.000 1.419 662 E CB -0.340 29.436 29.700 0.128 0.000 1.150 662 E HN 0.668 nan 8.360 nan 0.000 0.492 663 F N -0.825 119.208 119.950 0.139 0.000 1.745 663 F HA 0.040 4.567 4.527 -0.000 0.000 0.246 663 F C 0.759 176.598 175.800 0.065 0.000 1.254 663 F CA -0.122 58.017 58.000 0.233 0.000 1.282 663 F CB -0.149 38.982 39.000 0.219 0.000 2.009 663 F HN 0.051 nan 8.300 nan 0.000 0.139 664 I N 1.966 122.661 120.570 0.210 0.000 2.264 664 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 664 I C 1.860 177.908 176.117 -0.114 0.000 1.111 664 I CA 1.711 63.014 61.300 0.005 0.000 1.382 664 I CB -0.444 37.623 38.000 0.111 0.000 1.060 664 I HN 0.291 nan 8.210 nan 0.000 0.418 665 K N 0.635 120.998 120.400 -0.062 0.000 2.076 665 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 665 K C 1.781 178.268 176.600 -0.188 0.000 1.051 665 K CA 1.201 57.432 56.287 -0.094 0.000 0.949 665 K CB -0.240 32.237 32.500 -0.038 0.000 0.726 665 K HN 0.426 nan 8.250 nan 0.000 0.443 666 N N 1.098 119.646 118.700 -0.253 0.000 2.205 666 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 666 N C 1.814 176.948 175.510 -0.626 0.000 1.015 666 N CA 0.803 53.579 53.050 -0.458 0.000 0.862 666 N CB -0.121 37.937 38.487 -0.715 0.000 0.986 666 N HN 0.116 nan 8.380 nan 0.000 0.429 667 L N 0.147 120.997 121.223 -0.623 0.000 2.141 667 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 667 L C 2.653 179.332 176.870 -0.318 0.000 1.094 667 L CA 0.617 55.116 54.840 -0.569 0.000 0.763 667 L CB -0.506 41.274 42.059 -0.465 0.000 0.908 667 L HN 0.165 nan 8.230 nan 0.000 0.437 668 S N -0.424 115.132 115.700 -0.239 0.000 2.356 668 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 668 S C 2.232 176.753 174.600 -0.132 0.000 1.032 668 S CA 1.864 59.977 58.200 -0.145 0.000 1.005 668 S CB -0.035 63.096 63.200 -0.116 0.000 0.867 668 S HN 0.392 nan 8.310 nan 0.000 0.449 669 S N 0.930 116.527 115.700 -0.172 0.000 2.368 669 S HA 0.092 4.562 4.470 -0.000 0.000 0.224 669 S C 1.651 176.159 174.600 -0.153 0.000 1.029 669 S CA 1.078 59.190 58.200 -0.145 0.000 0.988 669 S CB -0.379 62.730 63.200 -0.153 0.000 0.838 669 S HN 0.627 nan 8.310 nan 0.000 0.462 670 I N 1.245 121.662 120.570 -0.255 0.000 3.550 670 I HA 0.061 4.231 4.170 -0.000 0.000 0.295 670 I C 1.804 177.914 176.117 -0.012 0.000 1.291 670 I CA 0.450 61.600 61.300 -0.251 0.000 1.298 670 I CB -0.043 37.571 38.000 -0.644 0.000 1.026 670 I HN 0.071 nan 8.210 nan 0.000 0.491 671 R N 0.189 120.684 120.500 -0.009 0.000 2.393 671 R HA 0.152 4.492 4.340 -0.000 0.000 0.244 671 R C 1.143 177.458 176.300 0.025 0.000 0.920 671 R CA -0.175 55.971 56.100 0.076 0.000 1.076 671 R CB 0.258 30.583 30.300 0.041 0.000 1.119 671 R HN 0.194 nan 8.270 nan 0.000 0.524 672 R N -0.550 119.948 120.500 -0.005 0.000 2.334 672 R HA 0.200 4.539 4.340 -0.000 0.000 0.216 672 R C -0.006 176.291 176.300 -0.005 0.000 0.905 672 R CA 0.175 56.267 56.100 -0.014 0.000 1.064 672 R CB 0.930 31.210 30.300 -0.033 0.000 1.046 672 R HN -0.068 nan 8.270 nan 0.000 0.508 673 S N 0.327 116.036 115.700 0.015 0.000 2.422 673 S HA 0.308 4.778 4.470 -0.000 0.000 0.226 673 S C -0.467 174.149 174.600 0.027 0.000 1.242 673 S CA -0.294 57.916 58.200 0.017 0.000 1.231 673 S CB 0.658 63.870 63.200 0.020 0.000 1.067 673 S HN 0.187 nan 8.310 nan 0.000 0.462 674 S N 1.191 116.900 115.700 0.014 0.000 2.701 674 S HA 0.313 4.783 4.470 -0.000 0.000 0.267 674 S C -1.717 172.883 174.600 -0.000 0.000 1.034 674 S CA -0.797 57.403 58.200 -0.000 0.000 0.867 674 S CB 0.415 63.610 63.200 -0.009 0.000 1.123 674 S HN 0.426 nan 8.310 nan 0.000 0.470 675 N N 0.115 118.810 118.700 -0.007 0.000 2.463 675 N HA 0.626 5.366 4.740 -0.000 0.000 0.270 675 N C -1.014 174.499 175.510 0.004 0.000 1.205 675 N CA -0.078 52.970 53.050 -0.004 0.000 0.974 675 N CB 1.610 40.093 38.487 -0.008 0.000 1.197 675 N HN 0.569 nan 8.380 nan 0.000 0.504 676 V N 0.763 120.680 119.914 0.006 0.000 2.555 676 V HA 0.856 4.976 4.120 -0.000 0.000 0.302 676 V C 0.419 176.521 176.094 0.013 0.000 1.038 676 V CA 0.550 62.859 62.300 0.015 0.000 0.887 676 V CB 0.865 32.694 31.823 0.011 0.000 0.991 676 V HN 0.926 nan 8.190 nan 0.000 0.434 677 G N 4.606 113.420 108.800 0.023 0.000 4.103 677 G HA2 0.245 4.205 3.960 -0.000 0.000 0.123 677 G HA3 0.245 4.205 3.960 -0.000 0.000 0.123 677 G C -0.734 174.185 174.900 0.031 0.000 1.189 677 G CA 0.589 45.700 45.100 0.018 0.000 1.111 677 G HN 1.037 nan 8.290 nan 0.000 0.399 678 V N 1.797 121.732 119.914 0.035 0.000 2.488 678 V HA 0.347 4.467 4.120 -0.000 0.000 0.293 678 V C 0.465 176.603 176.094 0.072 0.000 1.027 678 V CA -0.627 61.702 62.300 0.048 0.000 0.862 678 V CB 1.265 33.098 31.823 0.016 0.000 1.008 678 V HN 0.492 nan 8.190 nan 0.000 0.428 679 Y N 4.267 124.556 120.300 -0.019 0.000 2.207 679 Y HA -0.063 4.487 4.550 -0.000 0.000 0.287 679 Y C 1.544 177.425 175.900 -0.031 0.000 1.156 679 Y CA 1.648 59.736 58.100 -0.020 0.000 1.182 679 Y CB 0.200 38.658 38.460 -0.005 0.000 0.979 679 Y HN 0.548 nan 8.280 nan 0.000 0.521 680 K N 1.787 122.152 120.400 -0.060 0.000 2.412 680 K HA -0.066 4.254 4.320 -0.000 0.000 0.281 680 K C -0.203 176.300 176.600 -0.162 0.000 1.027 680 K CA 0.563 56.758 56.287 -0.153 0.000 0.989 680 K CB 0.019 32.485 32.500 -0.056 0.000 0.935 680 K HN 0.378 nan 8.250 nan 0.000 0.475 681 D N 3.214 123.487 120.400 -0.212 0.000 3.133 681 D HA -0.124 4.516 4.640 -0.000 0.000 0.239 681 D C -0.266 175.952 176.300 -0.137 0.000 1.136 681 D CA 0.631 54.538 54.000 -0.156 0.000 0.898 681 D CB -0.667 40.075 40.800 -0.095 0.000 0.959 681 D HN 0.637 nan 8.370 nan 0.000 0.415 682 S N -0.079 115.512 115.700 -0.182 0.000 2.423 682 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 682 S C 1.396 175.937 174.600 -0.097 0.000 1.014 682 S CA 0.804 58.912 58.200 -0.153 0.000 0.965 682 S CB 0.256 63.331 63.200 -0.207 0.000 0.785 682 S HN 0.645 nan 8.310 nan 0.000 0.495 683 G N 0.728 109.483 108.800 -0.074 0.000 2.553 683 G HA2 0.149 4.109 3.960 -0.000 0.000 0.278 683 G HA3 0.149 4.109 3.960 -0.000 0.000 0.278 683 G C 0.319 175.201 174.900 -0.029 0.000 1.349 683 G CA -0.180 44.896 45.100 -0.041 0.000 1.037 683 G HN 0.223 nan 8.290 nan 0.000 0.508 684 D N -0.890 119.501 120.400 -0.016 0.000 2.277 684 D HA -0.013 4.627 4.640 -0.000 0.000 0.209 684 D C 0.550 176.849 176.300 -0.001 0.000 0.970 684 D CA 0.359 54.352 54.000 -0.011 0.000 0.874 684 D CB 0.119 40.912 40.800 -0.011 0.000 0.982 684 D HN 0.249 nan 8.370 nan 0.000 0.504 685 K N 1.604 122.010 120.400 0.010 0.000 2.416 685 K HA 0.039 4.359 4.320 -0.000 0.000 0.283 685 K C 0.058 176.678 176.600 0.033 0.000 1.037 685 K CA 0.082 56.384 56.287 0.024 0.000 0.995 685 K CB 0.957 33.480 32.500 0.037 0.000 0.938 685 K HN 0.022 nan 8.250 nan 0.000 0.475 686 D N 2.618 123.034 120.400 0.028 0.000 2.340 686 D HA -0.027 4.613 4.640 -0.000 0.000 0.217 686 D C 0.024 176.354 176.300 0.049 0.000 1.081 686 D CA 0.442 54.458 54.000 0.025 0.000 0.842 686 D CB 0.505 41.311 40.800 0.011 0.000 0.934 686 D HN 0.559 nan 8.370 nan 0.000 0.511 687 E N 0.312 120.557 120.200 0.074 0.000 2.359 687 E HA 0.108 4.458 4.350 -0.000 0.000 0.187 687 E C -0.475 176.251 176.600 0.210 0.000 1.081 687 E CA -0.114 56.343 56.400 0.095 0.000 0.929 687 E CB 0.251 29.984 29.700 0.056 0.000 1.086 687 E HN 0.002 nan 8.360 nan 0.000 0.462 688 F N 0.317 120.254 119.950 -0.022 0.000 2.655 688 F HA 0.332 4.859 4.527 -0.000 0.000 0.324 688 F C -1.702 174.078 175.800 -0.034 0.000 1.081 688 F CA -1.058 56.927 58.000 -0.024 0.000 1.088 688 F CB 0.897 39.882 39.000 -0.026 0.000 1.327 688 F HN -0.207 nan 8.300 nan 0.000 0.522 689 A N 5.765 128.225 122.820 -0.600 0.000 3.317 689 A HA 0.671 4.991 4.320 -0.000 0.000 0.307 689 A C -0.790 176.406 177.584 -0.646 0.000 1.003 689 A CA -0.370 51.356 52.037 -0.519 0.000 0.882 689 A CB 0.320 19.174 19.000 -0.244 0.000 1.136 689 A HN 0.622 nan 8.150 nan 0.000 0.488 690 K N 0.534 120.332 120.400 -1.003 0.000 2.583 690 K HA 0.297 4.617 4.320 -0.000 0.000 0.260 690 K C -1.650 174.728 176.600 -0.370 0.000 0.931 690 K CA -0.441 55.494 56.287 -0.588 0.000 0.849 690 K CB 1.236 33.476 32.500 -0.434 0.000 1.347 690 K HN 0.292 nan 8.250 nan 0.000 0.425 691 K N 2.965 123.287 120.400 -0.131 0.000 2.347 691 K HA 0.114 4.433 4.320 -0.000 0.000 0.262 691 K C -0.809 175.828 176.600 0.063 0.000 1.052 691 K CA -0.798 55.502 56.287 0.023 0.000 0.946 691 K CB 1.372 33.899 32.500 0.046 0.000 1.220 691 K HN 0.515 nan 8.250 nan 0.000 0.450 692 E N 1.649 121.910 120.200 0.102 0.000 3.417 692 E HA -0.225 4.125 4.350 -0.000 0.000 0.279 692 E C -0.557 176.065 176.600 0.038 0.000 0.851 692 E CA 1.177 57.622 56.400 0.075 0.000 0.980 692 E CB -0.057 29.691 29.700 0.080 0.000 0.934 692 E HN 0.628 nan 8.360 nan 0.000 0.541 693 S N 0.788 116.493 115.700 0.008 0.000 3.787 693 S HA -0.209 4.261 4.470 -0.000 0.000 0.321 693 S C 1.081 175.678 174.600 -0.005 0.000 1.119 693 S CA 0.397 58.571 58.200 -0.043 0.000 0.918 693 S CB -2.658 60.485 63.200 -0.096 0.000 0.913 693 S HN 0.708 nan 8.310 nan 0.000 0.506 694 V N 0.313 120.255 119.914 0.046 0.000 2.266 694 V HA -0.224 3.896 4.120 -0.000 0.000 0.234 694 V C 1.991 178.168 176.094 0.139 0.000 1.008 694 V CA 2.040 64.412 62.300 0.120 0.000 0.999 694 V CB -0.641 31.248 31.823 0.111 0.000 0.650 694 V HN 0.512 nan 8.190 nan 0.000 0.477 695 K N -0.644 119.820 120.400 0.107 0.000 2.487 695 K HA 0.024 4.344 4.320 -0.000 0.000 0.192 695 K C 2.149 178.752 176.600 0.006 0.000 1.027 695 K CA 0.186 56.531 56.287 0.096 0.000 1.054 695 K CB -0.053 32.503 32.500 0.094 0.000 0.824 695 K HN 0.445 nan 8.250 nan 0.000 0.510 696 K N 0.746 121.106 120.400 -0.067 0.000 2.057 696 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 696 K C 1.868 178.215 176.600 -0.422 0.000 1.049 696 K CA 1.237 57.392 56.287 -0.221 0.000 0.931 696 K CB -0.141 32.175 32.500 -0.307 0.000 0.714 696 K HN 0.224 nan 8.250 nan 0.000 0.440 697 I N 0.966 121.316 120.570 -0.367 0.000 2.194 697 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 697 I C 2.507 178.316 176.117 -0.514 0.000 1.093 697 I CA 1.433 62.459 61.300 -0.457 0.000 1.355 697 I CB -0.470 37.321 38.000 -0.348 0.000 1.046 697 I HN 0.124 nan 8.210 nan 0.000 0.413 698 A N 0.992 123.547 122.820 -0.441 0.000 1.873 698 A HA -0.066 4.253 4.320 -0.000 0.000 0.215 698 A C 2.489 180.000 177.584 -0.122 0.000 1.186 698 A CA 1.682 53.484 52.037 -0.392 0.000 0.616 698 A CB -1.460 17.483 19.000 -0.096 0.000 0.823 698 A HN 0.444 nan 8.150 nan 0.000 0.442 699 G N -1.140 107.653 108.800 -0.013 0.000 2.513 699 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 699 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 699 G C 1.470 176.514 174.900 0.240 0.000 1.160 699 G CA 1.254 46.431 45.100 0.128 0.000 0.767 699 G HN 0.679 nan 8.290 nan 0.000 0.571 700 Y N 0.169 120.420 120.300 -0.082 0.000 2.574 700 Y HA 0.083 4.633 4.550 -0.000 0.000 0.294 700 Y C 2.619 178.497 175.900 -0.037 0.000 1.142 700 Y CA -0.306 57.754 58.100 -0.068 0.000 1.314 700 Y CB -0.032 38.367 38.460 -0.102 0.000 0.991 700 Y HN 0.128 nan 8.280 nan 0.000 0.555 701 L N -1.637 119.641 121.223 0.092 0.000 2.162 701 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 701 L C 2.566 179.545 176.870 0.181 0.000 1.086 701 L CA 0.669 55.555 54.840 0.077 0.000 0.778 701 L CB -0.405 41.618 42.059 -0.060 0.000 0.928 701 L HN 0.045 nan 8.230 nan 0.000 0.446 702 S N -0.402 115.374 115.700 0.126 0.000 2.428 702 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 702 S C 1.471 176.147 174.600 0.127 0.000 1.014 702 S CA 1.097 59.375 58.200 0.131 0.000 0.957 702 S CB -0.089 63.162 63.200 0.085 0.000 0.784 702 S HN 0.373 nan 8.310 nan 0.000 0.499 703 D N -0.294 120.162 120.400 0.092 0.000 2.162 703 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 703 D C 1.480 177.785 176.300 0.008 0.000 0.967 703 D CA 0.795 54.804 54.000 0.016 0.000 0.840 703 D CB -0.483 40.274 40.800 -0.072 0.000 0.972 703 D HN 0.538 nan 8.370 nan 0.000 0.482 704 Y N 0.276 120.535 120.300 -0.067 0.000 2.165 704 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 704 Y C 0.513 176.249 175.900 -0.273 0.000 1.155 704 Y CA 1.402 59.392 58.100 -0.183 0.000 1.164 704 Y CB -0.129 38.207 38.460 -0.207 0.000 0.978 704 Y HN -0.065 nan 8.280 nan 0.000 0.513 705 Y N 1.201 121.622 120.300 0.201 0.000 2.812 705 Y HA 0.183 4.733 4.550 -0.000 0.000 0.354 705 Y C -0.413 175.508 175.900 0.036 0.000 1.276 705 Y CA -0.738 57.434 58.100 0.121 0.000 1.639 705 Y CB -0.419 38.129 38.460 0.147 0.000 1.741 705 Y HN 0.045 nan 8.280 nan 0.000 0.479 706 N N -0.319 118.407 118.700 0.044 0.000 2.444 706 N HA 0.123 4.863 4.740 -0.000 0.000 0.262 706 N C 0.610 176.145 175.510 0.042 0.000 0.974 706 N CA 0.012 53.084 53.050 0.037 0.000 0.933 706 N CB 1.270 39.750 38.487 -0.011 0.000 1.137 706 N HN 0.143 nan 8.380 nan 0.000 0.498 707 S N 2.310 118.045 115.700 0.057 0.000 2.440 707 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 707 S C 1.748 176.406 174.600 0.097 0.000 1.010 707 S CA 1.218 59.443 58.200 0.042 0.000 0.972 707 S CB -0.285 62.910 63.200 -0.008 0.000 0.774 707 S HN 0.772 nan 8.310 nan 0.000 0.501 708 A N 2.175 125.073 122.820 0.131 0.000 2.019 708 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 708 A C 1.743 179.555 177.584 0.381 0.000 1.164 708 A CA 1.451 53.635 52.037 0.246 0.000 0.644 708 A CB -0.669 18.444 19.000 0.188 0.000 0.805 708 A HN 0.468 nan 8.150 nan 0.000 0.449 709 N N 0.230 119.074 118.700 0.239 0.000 2.503 709 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 709 N C 1.448 177.180 175.510 0.371 0.000 1.048 709 N CA 1.329 54.514 53.050 0.226 0.000 0.905 709 N CB -0.519 37.963 38.487 -0.008 0.000 0.951 709 N HN 0.856 nan 8.380 nan 0.000 0.446 710 H N 0.111 119.279 119.070 0.163 0.000 2.563 710 H HA -0.002 4.554 4.556 -0.000 0.000 0.272 710 H C 1.338 176.706 175.328 0.067 0.000 1.005 710 H CA 0.618 56.726 56.048 0.100 0.000 1.171 710 H CB -0.396 29.397 29.762 0.052 0.000 1.351 710 H HN 0.479 nan 8.280 nan 0.000 0.602 711 I N -3.577 116.820 120.570 -0.287 0.000 3.956 711 I HA 0.310 4.480 4.170 -0.000 0.000 0.333 711 I C -0.692 175.136 176.117 -0.482 0.000 1.302 711 I CA -0.559 60.419 61.300 -0.537 0.000 1.122 711 I CB -0.095 37.543 38.000 -0.603 0.000 1.013 711 I HN -0.190 nan 8.210 nan 0.000 0.405 712 F N 1.275 121.161 119.950 -0.106 0.000 2.525 712 F HA 0.574 5.101 4.527 -0.000 0.000 0.346 712 F C 1.054 176.821 175.800 -0.054 0.000 1.072 712 F CA -0.937 57.024 58.000 -0.065 0.000 1.033 712 F CB 0.904 39.878 39.000 -0.043 0.000 1.324 712 F HN -0.042 nan 8.300 nan 0.000 0.491 713 S N 0.069 115.876 115.700 0.178 0.000 2.632 713 S HA 0.192 4.662 4.470 -0.000 0.000 0.271 713 S C 0.653 175.295 174.600 0.070 0.000 1.260 713 S CA -0.784 57.466 58.200 0.083 0.000 1.010 713 S CB 1.373 64.606 63.200 0.056 0.000 0.965 713 S HN 0.560 nan 8.310 nan 0.000 0.534 714 Q N 1.197 121.019 119.800 0.036 0.000 2.096 714 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 714 Q C 1.958 177.962 176.000 0.006 0.000 0.993 714 Q CA 2.328 58.136 55.803 0.009 0.000 0.862 714 Q CB -0.863 27.878 28.738 0.005 0.000 0.915 714 Q HN 0.990 nan 8.270 nan 0.000 0.416 715 E N 1.082 121.296 120.200 0.022 0.000 2.070 715 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 715 E C 1.885 178.497 176.600 0.020 0.000 1.004 715 E CA 1.933 58.346 56.400 0.022 0.000 0.805 715 E CB -0.056 29.657 29.700 0.022 0.000 0.744 715 E HN 0.128 nan 8.360 nan 0.000 0.451 716 K N 0.775 121.198 120.400 0.038 0.000 1.985 716 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 716 K C 1.910 178.488 176.600 -0.037 0.000 1.047 716 K CA 2.042 58.350 56.287 0.036 0.000 0.932 716 K CB -0.221 32.362 32.500 0.139 0.000 0.716 716 K HN 0.067 nan 8.250 nan 0.000 0.439 717 K N 0.150 120.519 120.400 -0.051 0.000 2.032 717 K HA -0.219 4.101 4.320 -0.000 0.000 0.218 717 K C 2.311 178.842 176.600 -0.115 0.000 1.054 717 K CA 2.266 58.479 56.287 -0.123 0.000 0.941 717 K CB -0.287 32.162 32.500 -0.085 0.000 0.720 717 K HN 0.131 nan 8.250 nan 0.000 0.449 718 R N 0.815 121.278 120.500 -0.061 0.000 2.103 718 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 718 R C 2.311 178.643 176.300 0.054 0.000 1.142 718 R CA 1.299 57.385 56.100 -0.023 0.000 0.960 718 R CB -0.122 30.176 30.300 -0.003 0.000 0.858 718 R HN 0.099 nan 8.270 nan 0.000 0.439 719 K N 0.940 121.384 120.400 0.073 0.000 1.985 719 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 719 K C 2.201 179.002 176.600 0.334 0.000 1.047 719 K CA 1.697 58.098 56.287 0.191 0.000 0.932 719 K CB -0.568 31.994 32.500 0.103 0.000 0.716 719 K HN 0.365 nan 8.250 nan 0.000 0.439 720 I N -1.155 119.503 120.570 0.148 0.000 2.454 720 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 720 I C 1.952 178.068 176.117 -0.002 0.000 1.156 720 I CA 1.259 62.602 61.300 0.072 0.000 1.433 720 I CB -0.331 37.552 38.000 -0.195 0.000 1.082 720 I HN -0.143 nan 8.210 nan 0.000 0.432 721 S N 1.803 117.439 115.700 -0.107 0.000 2.345 721 S HA 0.083 4.553 4.470 -0.000 0.000 0.219 721 S C 2.015 176.642 174.600 0.045 0.000 1.031 721 S CA 1.203 59.243 58.200 -0.268 0.000 0.984 721 S CB -0.360 62.541 63.200 -0.498 0.000 0.874 721 S HN 0.417 nan 8.310 nan 0.000 0.451 722 I N 0.645 121.308 120.570 0.155 0.000 2.502 722 I HA -0.220 3.950 4.170 -0.000 0.000 0.258 722 I C 1.997 178.224 176.117 0.183 0.000 1.172 722 I CA 1.215 62.663 61.300 0.247 0.000 1.430 722 I CB -0.239 37.973 38.000 0.353 0.000 1.086 722 I HN 0.233 nan 8.210 nan 0.000 0.440 723 F N 1.589 121.514 119.950 -0.042 0.000 2.123 723 F HA -0.018 4.509 4.527 -0.000 0.000 0.289 723 F C 2.579 178.252 175.800 -0.212 0.000 1.099 723 F CA 1.126 58.878 58.000 -0.412 0.000 1.234 723 F CB -0.314 38.419 39.000 -0.446 0.000 1.034 723 F HN -0.243 nan 8.300 nan 0.000 0.479 724 R N 0.139 120.555 120.500 -0.140 0.000 2.211 724 R HA -0.127 4.213 4.340 -0.000 0.000 0.240 724 R C 2.346 178.614 176.300 -0.053 0.000 1.144 724 R CA 1.028 57.024 56.100 -0.173 0.000 0.992 724 R CB -1.002 29.248 30.300 -0.082 0.000 0.869 724 R HN 0.513 nan 8.270 nan 0.000 0.462 725 G N 1.078 109.901 108.800 0.039 0.000 2.456 725 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.213 725 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.213 725 G C 1.379 176.294 174.900 0.025 0.000 1.215 725 G CA 0.237 45.373 45.100 0.061 0.000 0.805 725 G HN 0.135 nan 8.290 nan 0.000 0.537 726 I N 0.860 121.430 120.570 -0.001 0.000 2.399 726 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 726 I C 2.991 179.120 176.117 0.019 0.000 1.146 726 I CA 1.066 62.417 61.300 0.085 0.000 1.412 726 I CB -0.222 37.772 38.000 -0.010 0.000 1.076 726 I HN 0.312 nan 8.210 nan 0.000 0.432 727 Q N 0.559 120.240 119.800 -0.197 0.000 2.020 727 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 727 Q C 2.544 178.668 176.000 0.207 0.000 0.982 727 Q CA 1.844 57.613 55.803 -0.058 0.000 0.838 727 Q CB -0.280 28.328 28.738 -0.216 0.000 0.899 727 Q HN 0.593 nan 8.270 nan 0.000 0.423 728 A N 0.266 123.201 122.820 0.192 0.000 1.972 728 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 728 A C 1.838 179.406 177.584 -0.027 0.000 1.169 728 A CA 1.164 53.221 52.037 0.034 0.000 0.635 728 A CB -0.762 18.239 19.000 0.001 0.000 0.810 728 A HN 0.517 nan 8.150 nan 0.000 0.446 729 Y N 0.903 121.156 120.300 -0.078 0.000 2.574 729 Y HA -0.099 4.451 4.550 -0.000 0.000 0.294 729 Y C 1.866 177.733 175.900 -0.056 0.000 1.142 729 Y CA 1.173 59.216 58.100 -0.094 0.000 1.314 729 Y CB -0.430 37.997 38.460 -0.054 0.000 0.991 729 Y HN 0.469 nan 8.280 nan 0.000 0.555 730 N N -0.398 118.265 118.700 -0.061 0.000 2.245 730 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 730 N C 1.725 177.175 175.510 -0.100 0.000 1.036 730 N CA 1.374 54.425 53.050 0.000 0.000 0.857 730 N CB -0.087 38.505 38.487 0.175 0.000 1.015 730 N HN 0.138 nan 8.380 nan 0.000 0.436 731 E N 0.654 120.762 120.200 -0.153 0.000 2.097 731 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 731 E C 2.090 178.551 176.600 -0.231 0.000 1.000 731 E CA 0.916 57.189 56.400 -0.213 0.000 0.804 731 E CB -0.339 29.137 29.700 -0.373 0.000 0.740 731 E HN 0.539 nan 8.360 nan 0.000 0.454 732 I N 0.800 121.187 120.570 -0.305 0.000 2.226 732 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 732 I C 2.572 178.527 176.117 -0.269 0.000 1.100 732 I CA 1.120 62.175 61.300 -0.407 0.000 1.374 732 I CB -0.236 37.510 38.000 -0.424 0.000 1.057 732 I HN 0.064 nan 8.210 nan 0.000 0.413 733 E N 2.192 122.231 120.200 -0.267 0.000 2.023 733 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 733 E C 1.679 178.226 176.600 -0.089 0.000 1.003 733 E CA 2.250 58.526 56.400 -0.208 0.000 0.809 733 E CB -0.317 29.218 29.700 -0.274 0.000 0.755 733 E HN 0.637 nan 8.360 nan 0.000 0.449 734 N N -0.650 118.004 118.700 -0.076 0.000 2.512 734 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 734 N C 1.423 176.936 175.510 0.005 0.000 1.073 734 N CA 1.108 54.138 53.050 -0.033 0.000 0.911 734 N CB -0.151 38.318 38.487 -0.030 0.000 0.964 734 N HN 0.103 nan 8.380 nan 0.000 0.447 735 V N 0.564 120.479 119.914 0.003 0.000 2.488 735 V HA -0.007 4.113 4.120 -0.000 0.000 0.246 735 V C 2.160 178.349 176.094 0.157 0.000 1.046 735 V CA 1.005 63.357 62.300 0.086 0.000 1.053 735 V CB -0.486 31.389 31.823 0.088 0.000 0.679 735 V HN 0.335 nan 8.190 nan 0.000 0.458 736 L N -0.451 120.862 121.223 0.150 0.000 2.376 736 L HA -0.056 4.283 4.340 -0.000 0.000 0.219 736 L C 2.267 179.195 176.870 0.097 0.000 1.133 736 L CA 0.788 55.734 54.840 0.176 0.000 0.816 736 L CB -0.365 41.798 42.059 0.172 0.000 0.933 736 L HN 0.222 nan 8.230 nan 0.000 0.449 737 K N -0.449 119.987 120.400 0.059 0.000 2.418 737 K HA 0.064 4.384 4.320 -0.000 0.000 0.195 737 K C 1.366 177.987 176.600 0.035 0.000 1.035 737 K CA 0.240 56.545 56.287 0.031 0.000 1.003 737 K CB 0.083 32.585 32.500 0.002 0.000 0.793 737 K HN 0.130 nan 8.250 nan 0.000 0.494 738 S N -0.049 115.688 115.700 0.061 0.000 2.354 738 S HA 0.204 4.674 4.470 -0.000 0.000 0.209 738 S C -0.057 174.577 174.600 0.057 0.000 1.248 738 S CA -0.235 58.003 58.200 0.063 0.000 1.211 738 S CB 0.058 63.320 63.200 0.104 0.000 0.896 738 S HN -0.105 nan 8.310 nan 0.000 0.447 739 K N 1.796 122.236 120.400 0.066 0.000 2.183 739 K HA 0.334 4.654 4.320 -0.000 0.000 0.274 739 K C -1.163 175.465 176.600 0.047 0.000 1.009 739 K CA -0.150 56.164 56.287 0.044 0.000 0.888 739 K CB 0.775 33.295 32.500 0.035 0.000 1.078 739 K HN 0.175 nan 8.250 nan 0.000 0.459 740 Q N 4.721 124.543 119.800 0.036 0.000 2.580 740 Q HA 0.053 4.393 4.340 -0.000 0.000 0.232 740 Q C 0.895 176.889 176.000 -0.010 0.000 1.326 740 Q CA 0.082 55.905 55.803 0.032 0.000 0.887 740 Q CB -0.292 28.465 28.738 0.032 0.000 1.617 740 Q HN 0.521 nan 8.270 nan 0.000 0.554 741 I N 0.463 121.013 120.570 -0.034 0.000 2.044 741 I HA -0.258 3.912 4.170 -0.000 0.000 0.234 741 I C 0.860 176.884 176.117 -0.154 0.000 1.031 741 I CA 1.370 62.606 61.300 -0.108 0.000 1.305 741 I CB -1.163 36.736 38.000 -0.168 0.000 1.026 741 I HN 0.493 nan 8.210 nan 0.000 0.392 742 A N 0.518 123.193 122.820 -0.242 0.000 2.276 742 A HA 0.469 4.789 4.320 -0.000 0.000 0.316 742 A C -1.522 176.044 177.584 -0.030 0.000 1.229 742 A CA -1.287 50.628 52.037 -0.204 0.000 0.851 742 A CB 0.777 19.493 19.000 -0.473 0.000 1.165 742 A HN 0.104 nan 8.150 nan 0.000 0.513 743 P HA -0.213 nan 4.420 nan 0.000 0.216 743 P C 0.877 178.205 177.300 0.047 0.000 1.154 743 P CA 1.558 64.669 63.100 0.019 0.000 0.865 743 P CB 0.315 32.020 31.700 0.008 0.000 0.789 744 E N -2.964 117.283 120.200 0.078 0.000 2.478 744 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 744 E C 1.347 177.999 176.600 0.087 0.000 1.045 744 E CA 0.268 56.711 56.400 0.072 0.000 0.868 744 E CB -0.214 29.513 29.700 0.045 0.000 0.885 744 E HN 0.383 nan 8.360 nan 0.000 0.505 745 Y N 1.482 121.703 120.300 -0.131 0.000 2.286 745 Y HA -0.068 4.482 4.550 -0.000 0.000 0.293 745 Y C 2.370 178.095 175.900 -0.291 0.000 1.124 745 Y CA 0.745 58.693 58.100 -0.254 0.000 1.178 745 Y CB -0.040 38.239 38.460 -0.301 0.000 1.010 745 Y HN -0.110 nan 8.280 nan 0.000 0.536 746 K N 0.493 120.905 120.400 0.020 0.000 2.218 746 K HA -0.250 4.070 4.320 -0.000 0.000 0.205 746 K C 1.147 177.793 176.600 0.077 0.000 1.046 746 K CA 1.881 58.197 56.287 0.048 0.000 0.933 746 K CB -0.099 32.444 32.500 0.073 0.000 0.728 746 K HN 0.354 nan 8.250 nan 0.000 0.454 747 N N -0.349 118.385 118.700 0.056 0.000 2.173 747 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 747 N C 1.427 177.037 175.510 0.167 0.000 1.025 747 N CA 1.007 54.110 53.050 0.088 0.000 0.852 747 N CB -0.476 38.033 38.487 0.037 0.000 0.998 747 N HN 0.165 nan 8.380 nan 0.000 0.427 748 Y N 0.747 121.027 120.300 -0.033 0.000 2.181 748 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 748 Y C 1.552 177.672 175.900 0.366 0.000 1.179 748 Y CA 1.544 59.691 58.100 0.078 0.000 1.179 748 Y CB -0.532 37.814 38.460 -0.190 0.000 0.973 748 Y HN 0.117 nan 8.280 nan 0.000 0.519 749 F N 0.131 120.138 119.950 0.094 0.000 2.187 749 F HA -0.197 4.330 4.527 -0.000 0.000 0.295 749 F C 2.580 178.404 175.800 0.041 0.000 1.091 749 F CA 0.588 58.602 58.000 0.023 0.000 1.308 749 F CB -0.449 38.613 39.000 0.103 0.000 1.030 749 F HN 0.124 nan 8.300 nan 0.000 0.487 750 Q N 0.134 120.107 119.800 0.288 0.000 2.234 750 Q HA -0.278 4.061 4.340 -0.000 0.000 0.206 750 Q C 1.819 177.940 176.000 0.202 0.000 0.980 750 Q CA 1.758 57.684 55.803 0.205 0.000 0.869 750 Q CB -0.853 27.985 28.738 0.167 0.000 0.912 750 Q HN 0.556 nan 8.270 nan 0.000 0.436 751 Y N 1.578 121.909 120.300 0.051 0.000 2.153 751 Y HA -0.015 4.535 4.550 -0.000 0.000 0.289 751 Y C 1.947 177.818 175.900 -0.047 0.000 1.119 751 Y CA 0.915 59.016 58.100 0.001 0.000 1.116 751 Y CB -0.372 38.090 38.460 0.003 0.000 1.004 751 Y HN 0.023 nan 8.280 nan 0.000 0.501 752 L N 0.345 121.431 121.223 -0.229 0.000 1.990 752 L HA -0.324 4.016 4.340 -0.000 0.000 0.213 752 L C 2.470 179.219 176.870 -0.202 0.000 1.072 752 L CA 2.083 56.717 54.840 -0.343 0.000 0.755 752 L CB -0.708 41.193 42.059 -0.263 0.000 0.889 752 L HN 0.183 nan 8.230 nan 0.000 0.432 753 K N -0.157 120.222 120.400 -0.035 0.000 2.089 753 K HA -0.294 4.026 4.320 -0.000 0.000 0.210 753 K C 2.049 178.603 176.600 -0.077 0.000 1.048 753 K CA 2.079 58.426 56.287 0.100 0.000 0.926 753 K CB -0.201 32.447 32.500 0.247 0.000 0.714 753 K HN 0.359 nan 8.250 nan 0.000 0.448 754 E N 0.719 120.865 120.200 -0.091 0.000 2.072 754 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 754 E C 2.066 178.521 176.600 -0.241 0.000 0.985 754 E CA 0.921 57.239 56.400 -0.137 0.000 0.801 754 E CB 0.201 29.884 29.700 -0.027 0.000 0.750 754 E HN 0.192 nan 8.360 nan 0.000 0.452 755 R N 0.328 120.640 120.500 -0.314 0.000 2.070 755 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 755 R C 2.467 178.580 176.300 -0.312 0.000 1.138 755 R CA 1.382 57.289 56.100 -0.322 0.000 0.936 755 R CB -0.535 29.516 30.300 -0.414 0.000 0.839 755 R HN 0.302 nan 8.270 nan 0.000 0.429 756 I N 1.118 121.497 120.570 -0.318 0.000 2.145 756 I HA -0.310 3.860 4.170 -0.000 0.000 0.244 756 I C 2.255 178.067 176.117 -0.509 0.000 1.075 756 I CA 1.763 62.861 61.300 -0.337 0.000 1.332 756 I CB -1.603 36.258 38.000 -0.231 0.000 1.033 756 I HN 0.241 nan 8.210 nan 0.000 0.410 757 T N 1.949 116.097 114.554 -0.676 0.000 2.595 757 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 757 T C 1.679 175.972 174.700 -0.680 0.000 1.058 757 T CA 1.793 63.258 62.100 -1.058 0.000 1.166 757 T CB -0.404 67.956 68.868 -0.847 0.000 0.863 757 T HN 0.349 nan 8.240 nan 0.000 0.415 758 N N 1.129 119.588 118.700 -0.402 0.000 2.205 758 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 758 N C 1.975 177.370 175.510 -0.191 0.000 1.015 758 N CA 1.140 54.045 53.050 -0.242 0.000 0.862 758 N CB -0.451 37.941 38.487 -0.159 0.000 0.986 758 N HN 0.395 nan 8.380 nan 0.000 0.429 759 Q N 1.270 120.940 119.800 -0.217 0.000 2.016 759 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 759 Q C 2.015 177.962 176.000 -0.089 0.000 0.978 759 Q CA 1.220 56.940 55.803 -0.138 0.000 0.833 759 Q CB -0.383 28.243 28.738 -0.188 0.000 0.895 759 Q HN 0.120 nan 8.270 nan 0.000 0.427 760 V N 0.769 120.590 119.914 -0.154 0.000 2.220 760 V HA -0.294 3.825 4.120 -0.000 0.000 0.246 760 V C 2.403 178.499 176.094 0.004 0.000 1.049 760 V CA 2.153 64.434 62.300 -0.032 0.000 1.003 760 V CB -0.998 30.811 31.823 -0.022 0.000 0.634 760 V HN 0.488 nan 8.190 nan 0.000 0.444 761 Q N -0.313 119.425 119.800 -0.105 0.000 2.242 761 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 761 Q C 1.815 177.830 176.000 0.025 0.000 0.992 761 Q CA 2.113 57.906 55.803 -0.017 0.000 0.889 761 Q CB -0.591 28.085 28.738 -0.104 0.000 0.913 761 Q HN 0.552 nan 8.270 nan 0.000 0.422 762 L N -0.803 120.425 121.223 0.010 0.000 2.007 762 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 762 L C 2.101 179.038 176.870 0.112 0.000 1.073 762 L CA 1.550 56.423 54.840 0.054 0.000 0.744 762 L CB -0.539 41.546 42.059 0.042 0.000 0.898 762 L HN 0.348 nan 8.230 nan 0.000 0.435 763 L N -1.192 120.091 121.223 0.101 0.000 2.081 763 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 763 L C 2.468 179.424 176.870 0.144 0.000 1.080 763 L CA 1.215 56.123 54.840 0.112 0.000 0.754 763 L CB -0.667 41.443 42.059 0.085 0.000 0.893 763 L HN 0.319 nan 8.230 nan 0.000 0.433 764 L N -0.417 120.885 121.223 0.133 0.000 2.017 764 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 764 L C 2.828 179.763 176.870 0.108 0.000 1.073 764 L CA 2.005 56.921 54.840 0.126 0.000 0.745 764 L CB -1.065 41.077 42.059 0.138 0.000 0.894 764 L HN 0.450 nan 8.230 nan 0.000 0.432 765 T N -4.745 109.868 114.554 0.098 0.000 3.007 765 T HA -0.236 4.114 4.350 -0.000 0.000 0.270 765 T C 1.812 176.549 174.700 0.061 0.000 1.107 765 T CA 0.901 63.039 62.100 0.064 0.000 1.118 765 T CB -0.528 68.365 68.868 0.042 0.000 0.889 765 T HN 0.322 nan 8.240 nan 0.000 0.506 766 H N 0.816 119.904 119.070 0.030 0.000 2.546 766 H HA 0.161 4.717 4.556 -0.000 0.000 0.277 766 H C 1.813 177.154 175.328 0.022 0.000 1.004 766 H CA 1.014 57.078 56.048 0.026 0.000 1.231 766 H CB 0.359 30.139 29.762 0.029 0.000 1.382 766 H HN 0.627 nan 8.280 nan 0.000 0.580 767 Q N -0.648 119.228 119.800 0.127 0.000 2.274 767 Q HA 0.161 4.501 4.340 -0.000 0.000 0.172 767 Q C 0.528 176.553 176.000 0.042 0.000 0.613 767 Q CA -0.313 55.538 55.803 0.080 0.000 0.789 767 Q CB 1.360 30.143 28.738 0.075 0.000 1.125 767 Q HN 0.018 nan 8.270 nan 0.000 0.501 774 K N 2.000 122.411 120.400 0.020 0.000 2.160 774 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 774 K C 1.836 178.461 176.600 0.043 0.000 1.047 774 K CA 2.172 58.461 56.287 0.003 0.000 0.930 774 K CB -0.498 32.100 32.500 0.163 0.000 0.720 774 K HN 0.495 nan 8.250 nan 0.000 0.450 775 L N -0.444 120.811 121.223 0.053 0.000 2.043 775 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 775 L C 1.730 178.620 176.870 0.032 0.000 1.075 775 L CA 1.206 56.077 54.840 0.052 0.000 0.752 775 L CB -0.716 41.378 42.059 0.059 0.000 0.891 775 L HN 0.032 nan 8.230 nan 0.000 0.432 776 L N -1.952 119.274 121.223 0.006 0.000 2.567 776 L HA 0.009 4.349 4.340 -0.000 0.000 0.225 776 L C 1.992 178.859 176.870 -0.005 0.000 1.119 776 L CA 0.651 55.498 54.840 0.012 0.000 0.871 776 L CB -0.730 41.359 42.059 0.050 0.000 1.036 776 L HN 0.107 nan 8.230 nan 0.000 0.459 777 Y N 0.145 120.320 120.300 -0.207 0.000 2.578 777 Y HA -0.005 4.545 4.550 -0.000 0.000 0.297 777 Y C 1.932 177.833 175.900 0.002 0.000 1.176 777 Y CA 0.572 58.565 58.100 -0.178 0.000 1.315 777 Y CB -0.023 38.281 38.460 -0.260 0.000 1.031 777 Y HN -0.021 nan 8.280 nan 0.000 0.524 778 K N 0.300 120.671 120.400 -0.048 0.000 2.108 778 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 778 K C 0.622 177.190 176.600 -0.053 0.000 1.036 778 K CA 0.769 57.041 56.287 -0.025 0.000 0.965 778 K CB -0.649 31.869 32.500 0.030 0.000 0.804 778 K HN 0.500 nan 8.250 nan 0.000 0.454 779 Q N 2.613 122.387 119.800 -0.043 0.000 2.962 779 Q HA 0.248 4.588 4.340 -0.000 0.000 0.251 779 Q C -0.716 175.231 176.000 -0.089 0.000 1.380 779 Q CA -0.066 55.712 55.803 -0.042 0.000 0.926 779 Q CB -0.877 27.855 28.738 -0.010 0.000 1.704 779 Q HN 0.013 nan 8.270 nan 0.000 0.563 780 L N -1.935 119.155 121.223 -0.222 0.000 2.653 780 L HA 0.458 4.798 4.340 -0.000 0.000 0.257 780 L C -1.410 175.056 176.870 -0.673 0.000 0.969 780 L CA -1.188 53.448 54.840 -0.340 0.000 0.869 780 L CB 1.174 43.028 42.059 -0.342 0.000 1.439 780 L HN 0.181 nan 8.230 nan 0.000 0.414 781 N N 0.483 118.912 118.700 -0.452 0.000 2.472 781 N HA 0.631 5.371 4.740 -0.000 0.000 0.277 781 N C -0.697 174.536 175.510 -0.461 0.000 1.081 781 N CA -0.396 52.433 53.050 -0.368 0.000 0.973 781 N CB 1.040 39.489 38.487 -0.063 0.000 1.105 781 N HN 0.656 nan 8.380 nan 0.000 0.470 782 F N -1.454 118.497 119.950 0.002 0.000 2.819 782 F HA 0.110 4.637 4.527 -0.000 0.000 0.325 782 F C 2.471 178.285 175.800 0.023 0.000 1.041 782 F CA -0.452 57.553 58.000 0.009 0.000 1.184 782 F CB -0.810 38.174 39.000 -0.027 0.000 1.019 782 F HN 0.390 nan 8.300 nan 0.000 0.590 783 T N -1.686 113.067 114.554 0.332 0.000 2.721 783 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 783 T C 0.645 175.420 174.700 0.126 0.000 1.038 783 T CA 1.951 64.169 62.100 0.197 0.000 1.145 783 T CB -0.088 68.880 68.868 0.167 0.000 0.858 783 T HN 0.269 nan 8.240 nan 0.000 0.459 784 E N 0.776 121.042 120.200 0.110 0.000 2.350 784 E HA 0.520 4.870 4.350 -0.000 0.000 0.243 784 E C -0.968 175.689 176.600 0.094 0.000 0.959 784 E CA -0.626 55.826 56.400 0.087 0.000 0.883 784 E CB 0.888 30.628 29.700 0.068 0.000 1.820 784 E HN 0.413 nan 8.360 nan 0.000 0.441 785 N N -0.488 118.262 118.700 0.083 0.000 2.475 785 N HA 0.243 4.983 4.740 -0.000 0.000 0.272 785 N C -0.515 175.048 175.510 0.089 0.000 1.482 785 N CA -0.214 52.893 53.050 0.095 0.000 0.863 785 N CB 0.732 39.277 38.487 0.097 0.000 1.400 785 N HN 0.111 nan 8.380 nan 0.000 0.489 786 E N -0.119 120.129 120.200 0.080 0.000 3.846 786 E HA 0.303 4.653 4.350 -0.000 0.000 0.262 786 E C 0.227 176.879 176.600 0.087 0.000 0.786 786 E CA -0.143 56.300 56.400 0.071 0.000 1.620 786 E CB -0.490 29.242 29.700 0.053 0.000 1.928 786 E HN 0.015 nan 8.360 nan 0.000 0.410 787 T N 1.735 116.332 114.554 0.071 0.000 3.400 787 T HA -0.059 4.291 4.350 -0.000 0.000 0.254 787 T C 0.759 175.524 174.700 0.109 0.000 1.153 787 T CA 0.883 63.044 62.100 0.102 0.000 1.012 787 T CB -0.366 68.556 68.868 0.090 0.000 0.994 787 T HN 0.272 nan 8.240 nan 0.000 0.555 788 D N 1.394 121.847 120.400 0.088 0.000 2.240 788 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 788 D C 1.874 178.217 176.300 0.071 0.000 0.963 788 D CA 0.729 54.766 54.000 0.063 0.000 0.863 788 D CB 0.013 40.844 40.800 0.052 0.000 0.973 788 D HN 0.419 nan 8.370 nan 0.000 0.501 789 N N -0.601 118.169 118.700 0.115 0.000 2.142 789 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 789 N C 1.366 176.982 175.510 0.178 0.000 1.023 789 N CA 0.403 53.539 53.050 0.143 0.000 0.852 789 N CB -0.225 38.383 38.487 0.202 0.000 0.998 789 N HN 0.095 nan 8.380 nan 0.000 0.424 790 F N 2.858 122.746 119.950 -0.102 0.000 2.307 790 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 790 F C 2.003 177.702 175.800 -0.167 0.000 1.076 790 F CA 1.065 58.789 58.000 -0.459 0.000 1.383 790 F CB -0.103 38.554 39.000 -0.572 0.000 1.055 790 F HN -0.015 nan 8.300 nan 0.000 0.526 791 E N 0.285 120.403 120.200 -0.135 0.000 2.001 791 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 791 E C 2.570 179.072 176.600 -0.164 0.000 0.994 791 E CA 1.631 57.909 56.400 -0.204 0.000 0.815 791 E CB -1.165 28.479 29.700 -0.093 0.000 0.770 791 E HN 0.267 nan 8.360 nan 0.000 0.453 792 V N 2.185 122.064 119.914 -0.059 0.000 2.278 792 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 792 V C 2.248 178.330 176.094 -0.021 0.000 1.062 792 V CA 2.165 64.444 62.300 -0.035 0.000 1.038 792 V CB -0.760 31.062 31.823 -0.001 0.000 0.646 792 V HN 0.144 nan 8.190 nan 0.000 0.447 793 F N 1.240 121.117 119.950 -0.121 0.000 2.015 793 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 793 F C 2.641 178.343 175.800 -0.163 0.000 1.141 793 F CA 2.320 60.273 58.000 -0.079 0.000 1.192 793 F CB -0.876 38.130 39.000 0.009 0.000 0.957 793 F HN 0.110 nan 8.300 nan 0.000 0.491 794 Q N 0.727 120.180 119.800 -0.579 0.000 2.142 794 Q HA -0.293 4.047 4.340 -0.000 0.000 0.213 794 Q C 2.135 177.862 176.000 -0.456 0.000 1.004 794 Q CA 2.746 58.149 55.803 -0.667 0.000 0.883 794 Q CB -0.654 27.724 28.738 -0.599 0.000 0.939 794 Q HN 0.603 nan 8.270 nan 0.000 0.413 795 K N -0.239 119.976 120.400 -0.307 0.000 2.103 795 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 795 K C 2.180 178.672 176.600 -0.181 0.000 1.052 795 K CA 0.770 56.933 56.287 -0.206 0.000 0.945 795 K CB -0.058 32.356 32.500 -0.143 0.000 0.722 795 K HN 0.142 nan 8.250 nan 0.000 0.443 796 I N 2.207 122.670 120.570 -0.178 0.000 2.208 796 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 796 I C 2.368 178.406 176.117 -0.132 0.000 1.097 796 I CA 1.371 62.602 61.300 -0.114 0.000 1.363 796 I CB -1.207 36.770 38.000 -0.037 0.000 1.051 796 I HN 0.177 nan 8.210 nan 0.000 0.413 797 I N -0.926 119.499 120.570 -0.243 0.000 3.010 797 I HA -0.051 4.119 4.170 -0.000 0.000 0.271 797 I C 0.793 176.835 176.117 -0.124 0.000 1.293 797 I CA 0.534 61.719 61.300 -0.192 0.000 1.452 797 I CB -0.966 36.846 38.000 -0.314 0.000 1.082 797 I HN 0.053 nan 8.210 nan 0.000 0.484 798 D N 0.000 120.326 120.400 -0.123 0.000 6.856 798 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 798 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 798 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683