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 1pk0_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 56.103 56.100 0.006 0.000 0.921 292 R CB 0.000 30.302 30.300 0.004 0.000 0.687 293 I N 2.158 122.745 120.570 0.028 0.000 2.769 293 I HA 0.326 4.496 4.170 -0.000 0.000 0.298 293 I C -0.462 175.679 176.117 0.040 0.000 1.128 293 I CA -0.707 60.614 61.300 0.035 0.000 1.031 293 I CB 2.300 40.340 38.000 0.065 0.000 1.235 293 I HN 0.598 nan 8.210 nan 0.000 0.423 294 D N 4.111 124.527 120.400 0.028 0.000 2.608 294 D HA 0.285 4.925 4.640 -0.000 0.000 0.224 294 D C -0.915 175.401 176.300 0.026 0.000 1.123 294 D CA 0.107 54.122 54.000 0.025 0.000 1.030 294 D CB 0.334 41.144 40.800 0.016 0.000 1.093 294 D HN 0.366 nan 8.370 nan 0.000 0.497 295 V N 3.771 123.706 119.914 0.036 0.000 2.628 295 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 295 V C -0.291 175.820 176.094 0.030 0.000 1.045 295 V CA -0.941 61.372 62.300 0.022 0.000 0.905 295 V CB 1.517 33.348 31.823 0.014 0.000 0.997 295 V HN 0.283 nan 8.190 nan 0.000 0.436 296 L N 5.380 126.618 121.223 0.026 0.000 2.473 296 L HA 0.472 4.811 4.340 -0.000 0.000 0.268 296 L C 0.233 177.142 176.870 0.064 0.000 1.215 296 L CA -0.146 54.722 54.840 0.046 0.000 0.823 296 L CB 0.438 42.529 42.059 0.054 0.000 1.099 296 L HN 0.676 nan 8.230 nan 0.000 0.483 297 K N 0.267 120.717 120.400 0.083 0.000 2.477 297 K HA 0.539 4.859 4.320 -0.000 0.000 0.255 297 K C 0.056 176.738 176.600 0.137 0.000 0.952 297 K CA -0.336 56.015 56.287 0.106 0.000 0.826 297 K CB 2.114 34.660 32.500 0.078 0.000 1.331 297 K HN 0.779 nan 8.250 nan 0.000 0.437 298 G N 1.718 110.632 108.800 0.190 0.000 2.586 298 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.308 298 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.308 298 G C 0.850 175.896 174.900 0.243 0.000 1.317 298 G CA 0.920 46.141 45.100 0.201 0.000 0.922 298 G HN 0.845 nan 8.290 nan 0.000 0.551 299 E N -0.474 119.835 120.200 0.182 0.000 2.571 299 E HA -0.332 4.017 4.350 -0.000 0.000 0.249 299 E C 2.350 179.019 176.600 0.114 0.000 1.061 299 E CA 2.956 59.439 56.400 0.138 0.000 1.264 299 E CB -0.482 29.262 29.700 0.072 0.000 1.145 299 E HN 0.677 nan 8.360 nan 0.000 0.484 300 K N -0.869 119.586 120.400 0.091 0.000 2.044 300 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 300 K C 2.162 178.808 176.600 0.077 0.000 1.049 300 K CA 1.494 57.821 56.287 0.066 0.000 0.927 300 K CB -0.322 32.211 32.500 0.055 0.000 0.713 300 K HN 0.305 nan 8.250 nan 0.000 0.443 301 A N 1.273 124.174 122.820 0.136 0.000 1.873 301 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 301 A C 2.122 179.793 177.584 0.145 0.000 1.186 301 A CA 1.186 53.328 52.037 0.174 0.000 0.616 301 A CB -0.608 18.546 19.000 0.255 0.000 0.823 301 A HN 0.302 nan 8.150 nan 0.000 0.442 302 L N -0.123 121.222 121.223 0.204 0.000 2.081 302 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 302 L C 2.222 178.970 176.870 -0.204 0.000 1.080 302 L CA 2.519 57.319 54.840 -0.066 0.000 0.754 302 L CB -0.419 41.737 42.059 0.162 0.000 0.893 302 L HN 0.356 nan 8.230 nan 0.000 0.433 303 K N -0.644 119.715 120.400 -0.068 0.000 2.063 303 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 303 K C 1.898 178.426 176.600 -0.120 0.000 1.048 303 K CA 1.514 57.753 56.287 -0.081 0.000 0.928 303 K CB -0.257 32.227 32.500 -0.027 0.000 0.713 303 K HN 0.561 nan 8.250 nan 0.000 0.442 304 A N 0.457 123.214 122.820 -0.105 0.000 2.123 304 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 304 A C 1.972 179.446 177.584 -0.183 0.000 1.152 304 A CA 1.288 53.264 52.037 -0.101 0.000 0.728 304 A CB -0.258 18.719 19.000 -0.038 0.000 0.814 304 A HN 0.434 nan 8.150 nan 0.000 0.464 305 S N -1.240 114.240 115.700 -0.366 0.000 2.383 305 S HA 0.224 4.694 4.470 -0.000 0.000 0.227 305 S C 1.762 176.062 174.600 -0.500 0.000 1.026 305 S CA 1.646 59.465 58.200 -0.634 0.000 0.981 305 S CB -0.548 61.583 63.200 -1.782 0.000 0.818 305 S HN 1.841 nan 8.310 nan 0.000 0.472 306 G N 0.266 108.812 108.800 -0.423 0.000 2.217 306 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 306 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 306 G C -0.093 174.607 174.900 -0.332 0.000 0.990 306 G CA 0.166 45.091 45.100 -0.291 0.000 0.627 306 G HN 0.539 nan 8.290 nan 0.000 0.522 307 L N 1.121 121.997 121.223 -0.579 0.000 2.464 307 L HA 0.508 4.847 4.340 -0.000 0.000 0.264 307 L C 1.257 177.939 176.870 -0.315 0.000 1.199 307 L CA -0.322 54.157 54.840 -0.601 0.000 0.818 307 L CB 0.889 42.369 42.059 -0.964 0.000 1.102 307 L HN -0.010 nan 8.230 nan 0.000 0.473 308 V N 4.217 124.071 119.914 -0.100 0.000 2.479 308 V HA 0.031 4.150 4.120 -0.000 0.000 0.281 308 V C -1.280 174.664 176.094 -0.250 0.000 1.031 308 V CA -0.816 61.372 62.300 -0.186 0.000 1.038 308 V CB 0.729 32.335 31.823 -0.361 0.000 0.981 308 V HN 0.723 nan 8.190 nan 0.000 0.478 309 P HA -0.241 nan 4.420 nan 0.000 0.216 309 P C 1.477 178.717 177.300 -0.101 0.000 1.167 309 P CA 1.513 64.547 63.100 -0.110 0.000 0.933 309 P CB 0.260 31.914 31.700 -0.076 0.000 0.793 310 E N -1.739 118.361 120.200 -0.167 0.000 2.086 310 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 310 E C 1.960 178.491 176.600 -0.115 0.000 1.012 310 E CA 1.616 57.935 56.400 -0.135 0.000 0.812 310 E CB -1.074 28.513 29.700 -0.189 0.000 0.743 310 E HN 0.562 nan 8.360 nan 0.000 0.453 311 H N -0.627 118.308 119.070 -0.224 0.000 2.353 311 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 311 H C 2.032 176.888 175.328 -0.786 0.000 1.090 311 H CA 0.662 56.409 56.048 -0.501 0.000 1.327 311 H CB -0.033 29.473 29.762 -0.427 0.000 1.383 311 H HN 0.243 nan 8.280 nan 0.000 0.508 312 A N 1.198 123.838 122.820 -0.300 0.000 1.855 312 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 312 A C 1.834 179.598 177.584 0.300 0.000 1.191 312 A CA 1.918 53.915 52.037 -0.066 0.000 0.613 312 A CB -0.399 18.564 19.000 -0.063 0.000 0.829 312 A HN 0.292 nan 8.150 nan 0.000 0.442 313 D N 0.236 120.798 120.400 0.269 0.000 2.106 313 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 313 D C 2.183 178.598 176.300 0.192 0.000 0.997 313 D CA 1.849 55.991 54.000 0.236 0.000 0.834 313 D CB -0.543 40.324 40.800 0.111 0.000 0.956 313 D HN 0.426 nan 8.370 nan 0.000 0.448 314 A N -0.126 122.755 122.820 0.102 0.000 1.986 314 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 314 A C 2.193 179.963 177.584 0.311 0.000 1.171 314 A CA 1.105 53.227 52.037 0.142 0.000 0.640 314 A CB -1.051 17.990 19.000 0.069 0.000 0.811 314 A HN 0.306 nan 8.150 nan 0.000 0.451 315 F N -0.201 119.890 119.950 0.234 0.000 2.259 315 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 315 F C 2.353 178.292 175.800 0.232 0.000 1.088 315 F CA 0.859 59.003 58.000 0.240 0.000 1.358 315 F CB -0.093 39.070 39.000 0.271 0.000 1.040 315 F HN 0.176 nan 8.300 nan 0.000 0.505 316 K N 0.767 121.434 120.400 0.445 0.000 2.059 316 K HA -0.287 4.033 4.320 -0.000 0.000 0.212 316 K C 1.849 178.568 176.600 0.197 0.000 1.050 316 K CA 1.789 58.245 56.287 0.283 0.000 0.927 316 K CB -0.317 32.276 32.500 0.156 0.000 0.714 316 K HN 0.067 nan 8.250 nan 0.000 0.447 317 K N 1.179 121.700 120.400 0.202 0.000 2.015 317 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 317 K C 1.863 178.555 176.600 0.154 0.000 1.052 317 K CA 1.713 58.096 56.287 0.159 0.000 0.937 317 K CB -0.198 32.408 32.500 0.177 0.000 0.719 317 K HN -0.011 nan 8.250 nan 0.000 0.446 318 I N 0.822 121.511 120.570 0.198 0.000 2.315 318 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 318 I C 2.242 178.425 176.117 0.110 0.000 1.117 318 I CA 1.387 62.779 61.300 0.154 0.000 1.404 318 I CB -0.750 37.349 38.000 0.164 0.000 1.071 318 I HN 0.264 nan 8.210 nan 0.000 0.419 319 A N 0.328 123.219 122.820 0.119 0.000 1.877 319 A HA -0.233 4.086 4.320 -0.000 0.000 0.216 319 A C 2.498 180.100 177.584 0.029 0.000 1.186 319 A CA 1.904 53.980 52.037 0.065 0.000 0.620 319 A CB -0.577 18.471 19.000 0.080 0.000 0.822 319 A HN 0.301 nan 8.150 nan 0.000 0.443 320 R N -0.702 119.824 120.500 0.045 0.000 2.064 320 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 320 R C 2.318 178.636 176.300 0.030 0.000 1.144 320 R CA 1.650 57.765 56.100 0.024 0.000 0.932 320 R CB -0.412 29.906 30.300 0.031 0.000 0.833 320 R HN 0.698 nan 8.270 nan 0.000 0.429 321 E N 0.078 120.306 120.200 0.047 0.000 2.086 321 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 321 E C 1.363 177.985 176.600 0.036 0.000 1.012 321 E CA 1.606 58.033 56.400 0.044 0.000 0.812 321 E CB -0.046 29.691 29.700 0.062 0.000 0.743 321 E HN 0.282 nan 8.360 nan 0.000 0.453 322 L N 0.737 121.987 121.223 0.044 0.000 2.611 322 L HA 0.077 4.416 4.340 -0.000 0.000 0.229 322 L C 0.490 177.381 176.870 0.035 0.000 1.137 322 L CA -0.078 54.784 54.840 0.038 0.000 0.901 322 L CB -0.357 41.734 42.059 0.054 0.000 1.098 322 L HN 0.205 nan 8.230 nan 0.000 0.456 323 N N 1.186 119.907 118.700 0.035 0.000 2.652 323 N HA -0.215 4.525 4.740 -0.000 0.000 0.281 323 N C -0.485 175.086 175.510 0.101 0.000 1.084 323 N CA 0.764 53.849 53.050 0.058 0.000 0.775 323 N CB -0.177 38.353 38.487 0.072 0.000 0.923 323 N HN 0.239 nan 8.380 nan 0.000 0.558 324 T N 2.085 116.651 114.554 0.020 0.000 3.193 324 T HA 0.297 4.647 4.350 -0.000 0.000 0.332 324 T C -1.123 173.554 174.700 -0.039 0.000 1.208 324 T CA -0.446 61.675 62.100 0.036 0.000 1.080 324 T CB 0.499 69.409 68.868 0.071 0.000 1.180 324 T HN 0.230 nan 8.240 nan 0.000 0.469 325 Y N 3.840 124.084 120.300 -0.094 0.000 2.425 325 Y HA 0.513 5.063 4.550 -0.000 0.000 0.331 325 Y C 0.775 176.670 175.900 -0.009 0.000 1.157 325 Y CA -0.218 57.848 58.100 -0.057 0.000 1.372 325 Y CB 0.552 38.969 38.460 -0.072 0.000 1.253 325 Y HN 0.442 nan 8.280 nan 0.000 0.536 326 I N 5.147 125.793 120.570 0.127 0.000 2.418 326 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 326 I C -1.371 174.732 176.117 -0.024 0.000 1.008 326 I CA -0.804 60.488 61.300 -0.014 0.000 1.104 326 I CB 1.312 39.280 38.000 -0.054 0.000 1.264 326 I HN 0.277 nan 8.210 nan 0.000 0.438 327 L N 6.839 128.008 121.223 -0.089 0.000 2.349 327 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 327 L C -0.760 176.070 176.870 -0.067 0.000 0.996 327 L CA -0.063 54.797 54.840 0.034 0.000 0.825 327 L CB 1.099 43.313 42.059 0.258 0.000 1.243 327 L HN 0.296 nan 8.230 nan 0.000 0.412 328 F N 1.610 121.664 119.950 0.174 0.000 2.458 328 F HA 0.622 5.149 4.527 -0.000 0.000 0.330 328 F C 0.844 176.738 175.800 0.156 0.000 1.082 328 F CA -0.718 57.381 58.000 0.164 0.000 0.995 328 F CB 1.340 40.411 39.000 0.118 0.000 1.170 328 F HN 0.315 nan 8.300 nan 0.000 0.478 329 R N 1.835 122.546 120.500 0.352 0.000 2.560 329 R HA 0.345 4.685 4.340 -0.000 0.000 0.270 329 R C -2.391 174.013 176.300 0.174 0.000 1.074 329 R CA -1.623 54.626 56.100 0.248 0.000 1.140 329 R CB 0.197 30.660 30.300 0.271 0.000 1.073 329 R HN 0.280 nan 8.270 nan 0.000 0.527 330 P HA -0.093 nan 4.420 nan 0.000 0.267 330 P C -0.900 176.420 177.300 0.032 0.000 1.195 330 P CA 0.227 63.350 63.100 0.038 0.000 0.773 330 P CB 0.448 32.170 31.700 0.037 0.000 0.837 331 V N 1.895 121.791 119.914 -0.029 0.000 2.588 331 V HA 0.241 4.361 4.120 -0.000 0.000 0.304 331 V C 0.192 176.274 176.094 -0.021 0.000 1.042 331 V CA -0.896 61.399 62.300 -0.009 0.000 0.877 331 V CB 1.608 33.404 31.823 -0.045 0.000 0.996 331 V HN 0.489 nan 8.190 nan 0.000 0.425 332 N N 3.630 122.331 118.700 0.002 0.000 2.332 332 N HA -0.056 4.684 4.740 -0.000 0.000 0.274 332 N C 1.058 176.546 175.510 -0.037 0.000 1.351 332 N CA 0.622 53.665 53.050 -0.011 0.000 0.875 332 N CB 0.395 38.876 38.487 -0.010 0.000 1.140 332 N HN 0.629 nan 8.380 nan 0.000 0.489 333 K N 2.839 123.214 120.400 -0.042 0.000 2.103 333 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 333 K C 1.033 177.595 176.600 -0.063 0.000 1.048 333 K CA 0.904 57.155 56.287 -0.059 0.000 0.930 333 K CB 0.032 32.501 32.500 -0.051 0.000 0.716 333 K HN 0.481 nan 8.250 nan 0.000 0.444 334 L N 0.031 121.219 121.223 -0.058 0.000 2.622 334 L HA 0.005 4.345 4.340 -0.000 0.000 0.233 334 L C 1.722 178.518 176.870 -0.123 0.000 1.156 334 L CA 0.959 55.749 54.840 -0.082 0.000 0.866 334 L CB -1.117 40.897 42.059 -0.074 0.000 0.980 334 L HN 0.145 nan 8.230 nan 0.000 0.448 335 A N -1.432 121.325 122.820 -0.105 0.000 2.014 335 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 335 A C 2.192 179.712 177.584 -0.107 0.000 1.188 335 A CA 0.872 52.832 52.037 -0.129 0.000 0.731 335 A CB -0.219 18.730 19.000 -0.085 0.000 0.858 335 A HN 0.294 nan 8.150 nan 0.000 0.464 336 T N 1.707 116.216 114.554 -0.075 0.000 2.531 336 T HA -0.265 4.085 4.350 -0.000 0.000 0.261 336 T C 1.848 176.503 174.700 -0.075 0.000 1.141 336 T CA 2.061 64.125 62.100 -0.061 0.000 1.176 336 T CB -0.560 68.260 68.868 -0.080 0.000 0.863 336 T HN 0.519 nan 8.240 nan 0.000 0.424 337 N N 1.183 119.830 118.700 -0.088 0.000 2.094 337 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 337 N C 1.968 177.429 175.510 -0.081 0.000 1.023 337 N CA 1.009 54.010 53.050 -0.083 0.000 0.857 337 N CB -0.656 37.783 38.487 -0.081 0.000 1.013 337 N HN 0.368 nan 8.380 nan 0.000 0.426 338 L N 0.900 122.049 121.223 -0.125 0.000 2.012 338 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 338 L C 2.310 179.149 176.870 -0.052 0.000 1.073 338 L CA 1.030 55.788 54.840 -0.135 0.000 0.748 338 L CB -0.533 41.348 42.059 -0.296 0.000 0.891 338 L HN 0.139 nan 8.230 nan 0.000 0.431 339 I N 0.005 120.538 120.570 -0.061 0.000 2.091 339 I HA -0.379 3.791 4.170 -0.000 0.000 0.239 339 I C 2.765 178.917 176.117 0.059 0.000 1.061 339 I CA 1.575 62.853 61.300 -0.037 0.000 1.317 339 I CB -0.473 37.453 38.000 -0.123 0.000 1.031 339 I HN 0.307 nan 8.210 nan 0.000 0.401 340 K N 1.076 121.484 120.400 0.012 0.000 2.089 340 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 340 K C 1.908 178.548 176.600 0.067 0.000 1.048 340 K CA 2.109 58.399 56.287 0.005 0.000 0.926 340 K CB -0.187 32.259 32.500 -0.089 0.000 0.714 340 K HN 0.420 nan 8.250 nan 0.000 0.448 341 S N -0.668 115.058 115.700 0.043 0.000 2.803 341 S HA 0.080 4.550 4.470 -0.000 0.000 0.226 341 S C 0.973 175.620 174.600 0.079 0.000 0.962 341 S CA 0.592 58.818 58.200 0.045 0.000 0.968 341 S CB -0.260 62.950 63.200 0.017 0.000 0.786 341 S HN 0.547 nan 8.310 nan 0.000 0.527 342 G N -0.017 108.888 108.800 0.175 0.000 2.143 342 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 342 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 342 G C 0.018 174.982 174.900 0.108 0.000 0.991 342 G CA 0.001 45.189 45.100 0.146 0.000 0.689 342 G HN 0.723 nan 8.290 nan 0.000 0.522 343 V N 0.727 120.745 119.914 0.173 0.000 2.811 343 V HA 0.593 4.712 4.120 -0.000 0.000 0.302 343 V C 1.250 177.455 176.094 0.184 0.000 1.063 343 V CA -0.077 62.300 62.300 0.128 0.000 1.088 343 V CB 1.265 33.144 31.823 0.093 0.000 0.982 343 V HN 1.156 nan 8.190 nan 0.000 0.485 344 A N 3.620 126.507 122.820 0.112 0.000 2.407 344 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 344 A C 0.607 178.247 177.584 0.093 0.000 1.082 344 A CA 0.165 52.273 52.037 0.117 0.000 0.785 344 A CB 0.179 19.207 19.000 0.048 0.000 1.020 344 A HN 1.059 nan 8.150 nan 0.000 0.489 345 T N -0.522 114.075 114.554 0.072 0.000 2.943 345 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 345 T C -0.178 174.530 174.700 0.013 0.000 1.015 345 T CA -0.897 61.206 62.100 0.004 0.000 1.042 345 T CB 0.891 69.713 68.868 -0.077 0.000 1.055 345 T HN 0.747 nan 8.240 nan 0.000 0.500 346 K N 1.279 121.687 120.400 0.013 0.000 2.339 346 K HA 0.581 4.900 4.320 -0.000 0.000 0.286 346 K C 0.555 177.172 176.600 0.027 0.000 1.050 346 K CA -0.780 55.520 56.287 0.023 0.000 0.956 346 K CB 0.564 33.083 32.500 0.031 0.000 0.990 346 K HN 0.752 nan 8.250 nan 0.000 0.475 347 G N 1.888 110.704 108.800 0.027 0.000 2.532 347 G HA2 0.196 4.156 3.960 -0.000 0.000 0.291 347 G HA3 0.196 4.156 3.960 -0.000 0.000 0.291 347 G C 0.554 175.490 174.900 0.060 0.000 1.349 347 G CA -1.183 43.944 45.100 0.045 0.000 1.038 347 G HN 0.642 nan 8.290 nan 0.000 0.518 348 L N 0.028 121.301 121.223 0.083 0.000 2.549 348 L HA -0.085 4.255 4.340 -0.000 0.000 0.230 348 L C 2.120 179.110 176.870 0.201 0.000 1.162 348 L CA 1.243 56.166 54.840 0.138 0.000 0.834 348 L CB -0.467 41.667 42.059 0.125 0.000 0.947 348 L HN 0.751 nan 8.230 nan 0.000 0.452 349 N N -1.310 117.410 118.700 0.033 0.000 2.398 349 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 349 N C -0.154 175.346 175.510 -0.017 0.000 1.122 349 N CA -0.025 52.949 53.050 -0.127 0.000 0.866 349 N CB 0.526 38.724 38.487 -0.482 0.000 0.970 349 N HN -0.017 nan 8.380 nan 0.000 0.462 350 V N 1.209 121.202 119.914 0.132 0.000 2.462 350 V HA 0.180 4.300 4.120 -0.000 0.000 0.288 350 V C -0.843 175.392 176.094 0.234 0.000 1.020 350 V CA -0.708 61.679 62.300 0.144 0.000 0.857 350 V CB 1.149 33.013 31.823 0.069 0.000 1.013 350 V HN 0.242 nan 8.190 nan 0.000 0.431 351 H N 2.360 121.423 119.070 -0.012 0.000 2.542 351 H HA 0.390 4.946 4.556 -0.000 0.000 0.283 351 H C 1.241 176.555 175.328 -0.023 0.000 1.059 351 H CA 0.161 56.190 56.048 -0.031 0.000 1.162 351 H CB 0.736 30.453 29.762 -0.075 0.000 1.539 351 H HN 0.704 nan 8.280 nan 0.000 0.543 352 G N 0.851 109.711 108.800 0.100 0.000 2.483 352 G HA2 0.186 4.146 3.960 -0.000 0.000 0.248 352 G HA3 0.186 4.146 3.960 -0.000 0.000 0.248 352 G C -0.065 174.861 174.900 0.044 0.000 1.248 352 G CA -0.580 44.553 45.100 0.055 0.000 0.838 352 G HN 0.014 nan 8.290 nan 0.000 0.566 353 K N 0.980 121.404 120.400 0.040 0.000 2.174 353 K HA 0.289 4.609 4.320 -0.000 0.000 0.275 353 K C 0.908 177.536 176.600 0.046 0.000 1.015 353 K CA -0.346 55.967 56.287 0.043 0.000 0.933 353 K CB 1.465 33.996 32.500 0.053 0.000 1.025 353 K HN 0.639 nan 8.250 nan 0.000 0.463 354 S N 0.315 116.039 115.700 0.041 0.000 2.606 354 S HA 0.118 4.588 4.470 -0.000 0.000 0.257 354 S C 0.453 175.071 174.600 0.029 0.000 1.327 354 S CA -0.671 57.546 58.200 0.028 0.000 0.984 354 S CB 0.823 64.031 63.200 0.013 0.000 0.941 354 S HN 0.510 nan 8.310 nan 0.000 0.576 355 S N -0.099 115.593 115.700 -0.014 0.000 2.549 355 S HA 0.485 4.955 4.470 -0.000 0.000 0.297 355 S C -0.789 173.787 174.600 -0.040 0.000 1.115 355 S CA -0.595 57.576 58.200 -0.049 0.000 1.059 355 S CB 0.885 63.951 63.200 -0.224 0.000 1.046 355 S HN 0.811 nan 8.310 nan 0.000 0.506 356 D N 2.329 122.770 120.400 0.068 0.000 2.650 356 D HA 0.236 4.875 4.640 -0.000 0.000 0.265 356 D C -0.081 176.340 176.300 0.201 0.000 1.339 356 D CA -0.423 53.637 54.000 0.101 0.000 0.816 356 D CB -0.231 40.649 40.800 0.133 0.000 1.091 356 D HN 0.564 nan 8.370 nan 0.000 0.483 357 W N -0.720 120.552 121.300 -0.047 0.000 2.989 357 W HA 0.533 5.193 4.660 -0.000 0.000 0.344 357 W C 0.102 176.544 176.519 -0.129 0.000 1.233 357 W CA -0.837 56.471 57.345 -0.062 0.000 1.187 357 W CB 0.463 29.905 29.460 -0.029 0.000 1.443 357 W HN 0.350 nan 8.180 nan 0.000 0.573 358 G N 1.456 110.167 108.800 -0.148 0.000 2.888 358 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.441 358 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.441 358 G C -0.987 173.565 174.900 -0.580 0.000 1.461 358 G CA -0.146 44.611 45.100 -0.572 0.000 0.897 358 G HN 0.515 nan 8.290 nan 0.000 0.547 359 P HA -0.140 nan 4.420 nan 0.000 0.217 359 P C 1.696 178.812 177.300 -0.306 0.000 1.151 359 P CA 2.025 64.886 63.100 -0.398 0.000 0.849 359 P CB 0.009 31.478 31.700 -0.386 0.000 0.787 360 V N -0.813 118.845 119.914 -0.427 0.000 3.630 360 V HA 0.259 4.378 4.120 -0.000 0.000 0.273 360 V C 0.903 176.881 176.094 -0.193 0.000 1.248 360 V CA 0.135 62.288 62.300 -0.245 0.000 1.170 360 V CB -1.645 29.974 31.823 -0.339 0.000 0.899 360 V HN 0.058 nan 8.190 nan 0.000 0.457 361 A N -0.051 122.600 122.820 -0.281 0.000 2.540 361 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 361 A C 1.703 179.169 177.584 -0.197 0.000 1.061 361 A CA 0.750 52.647 52.037 -0.233 0.000 0.758 361 A CB -0.465 18.421 19.000 -0.191 0.000 0.991 361 A HN 1.724 nan 8.150 nan 0.000 0.502 362 G N 0.847 109.535 108.800 -0.187 0.000 2.299 362 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.237 362 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.237 362 G C 0.320 175.039 174.900 -0.300 0.000 1.027 362 G CA 0.663 45.598 45.100 -0.274 0.000 0.619 362 G HN 0.807 nan 8.290 nan 0.000 0.513 363 Y N 0.015 120.255 120.300 -0.100 0.000 2.564 363 Y HA 0.722 5.272 4.550 -0.000 0.000 0.347 363 Y C 1.124 176.984 175.900 -0.068 0.000 1.284 363 Y CA -1.017 57.034 58.100 -0.080 0.000 1.449 363 Y CB 0.686 39.089 38.460 -0.096 0.000 1.606 363 Y HN 0.004 nan 8.280 nan 0.000 0.594 364 I N 3.486 124.152 120.570 0.161 0.000 2.460 364 I HA 0.206 4.376 4.170 -0.000 0.000 0.277 364 I C -2.689 173.462 176.117 0.057 0.000 1.057 364 I CA -2.287 59.060 61.300 0.079 0.000 1.179 364 I CB 0.461 38.509 38.000 0.080 0.000 1.329 364 I HN 0.162 nan 8.210 nan 0.000 0.478 365 P HA -0.001 nan 4.420 nan 0.000 0.271 365 P C 0.690 178.033 177.300 0.071 0.000 1.216 365 P CA -0.082 63.018 63.100 0.001 0.000 0.771 365 P CB 1.193 32.843 31.700 -0.082 0.000 0.864 366 F N 2.810 122.737 119.950 -0.038 0.000 2.186 366 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 366 F C 1.029 176.843 175.800 0.023 0.000 1.090 366 F CA 1.183 59.180 58.000 -0.005 0.000 1.307 366 F CB -0.163 38.830 39.000 -0.012 0.000 1.019 366 F HN 0.225 nan 8.300 nan 0.000 0.489 367 D N 1.274 121.698 120.400 0.040 0.000 2.483 367 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 367 D C 0.779 177.095 176.300 0.026 0.000 1.173 367 D CA -0.000 54.011 54.000 0.018 0.000 0.964 367 D CB 0.476 41.391 40.800 0.191 0.000 1.046 367 D HN 0.332 nan 8.370 nan 0.000 0.517 368 Q N 1.587 121.371 119.800 -0.027 0.000 2.522 368 Q HA -0.189 4.151 4.340 -0.000 0.000 0.216 368 Q C 0.710 176.801 176.000 0.153 0.000 0.986 368 Q CA 0.815 56.643 55.803 0.041 0.000 0.901 368 Q CB 0.079 28.820 28.738 0.006 0.000 0.954 368 Q HN 0.547 nan 8.270 nan 0.000 0.502 369 D N -0.363 120.170 120.400 0.222 0.000 2.349 369 D HA -0.009 4.631 4.640 -0.000 0.000 0.224 369 D C 1.185 177.785 176.300 0.500 0.000 1.029 369 D CA 0.248 54.486 54.000 0.397 0.000 0.879 369 D CB 0.159 41.250 40.800 0.484 0.000 0.906 369 D HN 0.182 nan 8.370 nan 0.000 0.528 370 L N -0.124 121.254 121.223 0.258 0.000 2.640 370 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 370 L C 1.136 178.030 176.870 0.039 0.000 1.123 370 L CA -0.160 54.731 54.840 0.085 0.000 0.900 370 L CB 0.022 41.952 42.059 -0.216 0.000 1.146 370 L HN 0.034 nan 8.230 nan 0.000 0.484 371 S N -0.471 115.355 115.700 0.210 0.000 2.666 371 S HA 0.118 4.588 4.470 -0.000 0.000 0.279 371 S C 1.274 176.113 174.600 0.400 0.000 1.149 371 S CA -0.492 57.816 58.200 0.179 0.000 1.020 371 S CB 0.961 64.238 63.200 0.128 0.000 1.127 371 S HN 0.300 nan 8.310 nan 0.000 0.537 372 K N -0.146 120.423 120.400 0.281 0.000 2.209 372 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 372 K C 1.064 177.815 176.600 0.251 0.000 1.048 372 K CA 0.976 57.441 56.287 0.298 0.000 0.940 372 K CB -0.295 32.312 32.500 0.177 0.000 0.729 372 K HN 0.245 nan 8.250 nan 0.000 0.451 373 K N 1.544 122.071 120.400 0.211 0.000 2.589 373 K HA -0.008 4.312 4.320 -0.000 0.000 0.192 373 K C -0.326 176.387 176.600 0.188 0.000 1.029 373 K CA 0.062 56.443 56.287 0.156 0.000 1.031 373 K CB -1.110 31.458 32.500 0.113 0.000 0.821 373 K HN 0.400 nan 8.250 nan 0.000 0.502 374 H N -0.016 119.172 119.070 0.196 0.000 3.152 374 H HA 0.088 4.644 4.556 -0.000 0.000 0.319 374 H C 1.324 176.702 175.328 0.084 0.000 0.994 374 H CA 1.457 57.622 56.048 0.196 0.000 1.370 374 H CB 0.089 29.961 29.762 0.184 0.000 1.322 374 H HN 0.403 nan 8.280 nan 0.000 0.590 375 G N 3.715 112.194 108.800 -0.535 0.000 2.162 375 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 375 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 375 G C 0.089 174.888 174.900 -0.168 0.000 0.976 375 G CA 0.489 45.309 45.100 -0.467 0.000 0.655 375 G HN 0.747 nan 8.290 nan 0.000 0.533 376 Q N -0.105 119.655 119.800 -0.067 0.000 2.721 376 Q HA 0.476 4.816 4.340 -0.000 0.000 0.257 376 Q C 1.241 177.243 176.000 0.004 0.000 1.070 376 Q CA -0.138 55.651 55.803 -0.023 0.000 0.910 376 Q CB 0.956 29.695 28.738 0.001 0.000 1.163 376 Q HN 0.540 nan 8.270 nan 0.000 0.501 377 Q N 1.141 120.940 119.800 -0.002 0.000 2.094 377 Q HA -0.317 4.023 4.340 -0.000 0.000 0.217 377 Q C 1.422 177.434 176.000 0.020 0.000 1.046 377 Q CA 2.095 57.906 55.803 0.014 0.000 0.911 377 Q CB -0.009 28.732 28.738 0.006 0.000 1.038 377 Q HN 0.602 nan 8.270 nan 0.000 0.422 378 L N -0.112 121.121 121.223 0.016 0.000 2.042 378 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 378 L C 2.291 179.175 176.870 0.024 0.000 1.076 378 L CA 2.274 57.126 54.840 0.020 0.000 0.749 378 L CB -1.089 40.982 42.059 0.020 0.000 0.893 378 L HN 0.396 nan 8.230 nan 0.000 0.432 379 A N -1.539 121.298 122.820 0.027 0.000 1.898 379 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 379 A C 2.308 179.913 177.584 0.034 0.000 1.181 379 A CA 1.829 53.886 52.037 0.033 0.000 0.620 379 A CB -0.968 18.056 19.000 0.040 0.000 0.819 379 A HN 0.238 nan 8.150 nan 0.000 0.442 380 V N -0.003 119.938 119.914 0.045 0.000 2.255 380 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 380 V C 2.477 178.585 176.094 0.022 0.000 1.051 380 V CA 2.433 64.765 62.300 0.054 0.000 1.018 380 V CB -0.880 30.992 31.823 0.081 0.000 0.641 380 V HN 0.647 nan 8.190 nan 0.000 0.445 381 E N -0.180 120.032 120.200 0.020 0.000 2.058 381 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 381 E C 2.252 178.848 176.600 -0.008 0.000 0.997 381 E CA 1.696 58.100 56.400 0.005 0.000 0.801 381 E CB -0.142 29.566 29.700 0.013 0.000 0.746 381 E HN 0.393 nan 8.360 nan 0.000 0.450 382 K N 0.429 120.829 120.400 -0.000 0.000 2.097 382 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 382 K C 1.847 178.433 176.600 -0.022 0.000 1.049 382 K CA 1.613 57.894 56.287 -0.009 0.000 0.933 382 K CB -0.732 31.768 32.500 0.001 0.000 0.717 382 K HN 0.159 nan 8.250 nan 0.000 0.442 383 G N 0.599 109.390 108.800 -0.014 0.000 2.421 383 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 383 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 383 G C 1.309 176.171 174.900 -0.063 0.000 1.171 383 G CA 0.889 45.976 45.100 -0.021 0.000 0.775 383 G HN 0.366 nan 8.290 nan 0.000 0.543 384 N N 0.651 119.294 118.700 -0.095 0.000 2.058 384 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 384 N C 2.060 177.486 175.510 -0.140 0.000 1.037 384 N CA 0.623 53.558 53.050 -0.192 0.000 0.848 384 N CB -0.769 37.605 38.487 -0.190 0.000 1.021 384 N HN 0.154 nan 8.380 nan 0.000 0.422 385 L N 1.964 123.142 121.223 -0.075 0.000 2.051 385 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 385 L C 1.810 178.657 176.870 -0.038 0.000 1.076 385 L CA 1.946 56.760 54.840 -0.044 0.000 0.758 385 L CB -0.968 41.073 42.059 -0.029 0.000 0.890 385 L HN 0.133 nan 8.230 nan 0.000 0.433 386 E N 0.066 120.238 120.200 -0.046 0.000 2.085 386 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 386 E C 1.987 178.589 176.600 0.002 0.000 0.994 386 E CA 1.105 57.484 56.400 -0.036 0.000 0.801 386 E CB -0.289 29.397 29.700 -0.023 0.000 0.743 386 E HN 0.573 nan 8.360 nan 0.000 0.453 387 N N 0.838 119.529 118.700 -0.015 0.000 2.106 387 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 387 N C 1.739 177.337 175.510 0.146 0.000 1.029 387 N CA 1.005 54.085 53.050 0.050 0.000 0.848 387 N CB -0.239 38.197 38.487 -0.085 0.000 1.007 387 N HN 0.098 nan 8.380 nan 0.000 0.423 388 K N 1.111 121.565 120.400 0.090 0.000 2.074 388 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 388 K C 1.960 178.626 176.600 0.110 0.000 1.048 388 K CA 1.183 57.565 56.287 0.157 0.000 0.926 388 K CB 0.016 32.568 32.500 0.087 0.000 0.713 388 K HN 0.176 nan 8.250 nan 0.000 0.444 389 K N 0.092 120.529 120.400 0.062 0.000 2.026 389 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 389 K C 2.300 178.959 176.600 0.099 0.000 1.048 389 K CA 1.549 57.863 56.287 0.045 0.000 0.929 389 K CB -0.109 32.394 32.500 0.005 0.000 0.713 389 K HN 0.017 nan 8.250 nan 0.000 0.439 390 S N 1.235 117.017 115.700 0.136 0.000 2.374 390 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 390 S C 1.891 176.606 174.600 0.191 0.000 1.037 390 S CA 1.010 59.333 58.200 0.205 0.000 1.024 390 S CB -0.171 63.112 63.200 0.137 0.000 0.861 390 S HN 0.193 nan 8.310 nan 0.000 0.456 391 I N 1.782 122.444 120.570 0.154 0.000 2.315 391 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 391 I C 2.738 178.903 176.117 0.080 0.000 1.117 391 I CA 1.871 63.240 61.300 0.114 0.000 1.404 391 I CB -1.747 36.327 38.000 0.124 0.000 1.071 391 I HN 0.502 nan 8.210 nan 0.000 0.419 392 T N -1.844 112.750 114.554 0.066 0.000 2.925 392 T HA 0.013 4.363 4.350 -0.000 0.000 0.245 392 T C 1.473 176.159 174.700 -0.024 0.000 1.025 392 T CA 0.206 62.319 62.100 0.022 0.000 1.149 392 T CB -0.500 68.377 68.868 0.016 0.000 0.866 392 T HN 0.291 nan 8.240 nan 0.000 0.437 393 E N 0.900 121.056 120.200 -0.074 0.000 2.515 393 E HA -0.065 4.285 4.350 -0.000 0.000 0.201 393 E C 0.427 176.748 176.600 -0.464 0.000 1.071 393 E CA 0.532 56.783 56.400 -0.248 0.000 0.880 393 E CB -0.084 29.431 29.700 -0.307 0.000 0.828 393 E HN 0.673 nan 8.360 nan 0.000 0.540 394 H N -0.092 118.982 119.070 0.007 0.000 2.904 394 H HA 0.107 4.663 4.556 -0.000 0.000 0.242 394 H C -0.297 175.035 175.328 0.006 0.000 1.193 394 H CA -0.305 55.748 56.048 0.008 0.000 0.946 394 H CB 0.041 29.810 29.762 0.013 0.000 2.135 394 H HN 0.180 nan 8.280 nan 0.000 0.652 395 E N 0.470 120.714 120.200 0.074 0.000 2.696 395 E HA -0.035 4.315 4.350 -0.000 0.000 0.270 395 E C 1.370 177.998 176.600 0.047 0.000 0.958 395 E CA 1.742 58.170 56.400 0.047 0.000 0.964 395 E CB 0.279 29.990 29.700 0.017 0.000 0.948 395 E HN 0.597 nan 8.360 nan 0.000 0.472 396 G N 3.190 112.007 108.800 0.029 0.000 2.322 396 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.264 396 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.264 396 G C 1.032 175.948 174.900 0.026 0.000 0.992 396 G CA 0.928 46.040 45.100 0.020 0.000 0.624 396 G HN 0.635 nan 8.290 nan 0.000 0.543 397 E N -0.265 119.964 120.200 0.048 0.000 2.057 397 E HA 0.283 4.633 4.350 -0.000 0.000 0.190 397 E C 1.111 177.723 176.600 0.020 0.000 0.969 397 E CA 0.653 57.078 56.400 0.041 0.000 0.812 397 E CB 0.090 29.838 29.700 0.079 0.000 0.777 397 E HN 0.410 nan 8.360 nan 0.000 0.455 398 I N -0.297 120.297 120.570 0.039 0.000 2.740 398 I HA 0.635 4.805 4.170 -0.000 0.000 0.303 398 I C 0.575 176.709 176.117 0.028 0.000 1.044 398 I CA -0.553 60.762 61.300 0.026 0.000 1.064 398 I CB 1.266 39.283 38.000 0.029 0.000 1.249 398 I HN 0.172 nan 8.210 nan 0.000 0.433 399 G N 4.337 113.143 108.800 0.009 0.000 2.682 399 G HA2 0.623 4.583 3.960 -0.000 0.000 0.303 399 G HA3 0.623 4.583 3.960 -0.000 0.000 0.303 399 G C -1.638 173.239 174.900 -0.039 0.000 1.341 399 G CA -0.651 44.438 45.100 -0.018 0.000 0.784 399 G HN 0.597 nan 8.290 nan 0.000 0.497 400 K N -1.083 119.258 120.400 -0.098 0.000 2.435 400 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 400 K C -0.781 175.740 176.600 -0.131 0.000 0.954 400 K CA -0.839 55.372 56.287 -0.127 0.000 0.820 400 K CB 2.732 35.070 32.500 -0.270 0.000 1.292 400 K HN 0.948 nan 8.250 nan 0.000 0.436 401 I N -3.185 117.312 120.570 -0.121 0.000 3.006 401 I HA 0.484 4.654 4.170 -0.000 0.000 0.306 401 I C -3.091 172.951 176.117 -0.125 0.000 1.250 401 I CA -3.055 58.176 61.300 -0.115 0.000 0.996 401 I CB 2.455 40.393 38.000 -0.104 0.000 1.261 401 I HN 0.337 nan 8.210 nan 0.000 0.442 402 P HA 0.180 nan 4.420 nan 0.000 0.271 402 P C -0.759 176.452 177.300 -0.148 0.000 1.216 402 P CA -0.176 62.864 63.100 -0.100 0.000 0.776 402 P CB 0.597 32.258 31.700 -0.064 0.000 0.881 403 L N 4.109 125.230 121.223 -0.171 0.000 2.319 403 L HA 0.270 4.609 4.340 -0.000 0.000 0.280 403 L C -0.286 176.477 176.870 -0.178 0.000 1.099 403 L CA 0.559 55.248 54.840 -0.252 0.000 0.828 403 L CB -0.110 41.789 42.059 -0.267 0.000 1.150 403 L HN 0.208 nan 8.230 nan 0.000 0.442 404 K N 6.440 126.725 120.400 -0.191 0.000 2.323 404 K HA 0.471 4.791 4.320 -0.000 0.000 0.259 404 K C -1.260 175.271 176.600 -0.115 0.000 0.947 404 K CA -0.572 55.637 56.287 -0.130 0.000 0.819 404 K CB 1.646 34.075 32.500 -0.117 0.000 1.109 404 K HN 0.601 nan 8.250 nan 0.000 0.429 405 L N 3.753 124.920 121.223 -0.094 0.000 2.259 405 L HA 0.146 4.486 4.340 -0.000 0.000 0.288 405 L C 0.132 176.923 176.870 -0.131 0.000 1.051 405 L CA -0.784 54.014 54.840 -0.070 0.000 0.824 405 L CB 0.620 42.648 42.059 -0.052 0.000 1.206 405 L HN 0.690 nan 8.230 nan 0.000 0.429 406 D N 1.988 122.317 120.400 -0.119 0.000 2.400 406 D HA -0.087 4.553 4.640 -0.000 0.000 0.238 406 D C 1.413 177.605 176.300 -0.179 0.000 1.157 406 D CA 0.137 54.017 54.000 -0.199 0.000 0.889 406 D CB 0.746 41.501 40.800 -0.074 0.000 1.199 406 D HN 0.397 nan 8.370 nan 0.000 0.436 407 H N 2.309 121.375 119.070 -0.007 0.000 2.357 407 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 407 H C 1.887 177.205 175.328 -0.016 0.000 1.108 407 H CA 1.464 57.503 56.048 -0.014 0.000 1.273 407 H CB -0.211 29.542 29.762 -0.015 0.000 1.367 407 H HN 0.440 nan 8.280 nan 0.000 0.498 408 L N 0.150 121.430 121.223 0.096 0.000 2.109 408 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 408 L C 2.859 179.737 176.870 0.013 0.000 1.086 408 L CA 0.778 55.645 54.840 0.045 0.000 0.760 408 L CB -0.246 41.834 42.059 0.036 0.000 0.910 408 L HN 0.086 nan 8.230 nan 0.000 0.437 409 R N 0.912 121.413 120.500 0.001 0.000 2.081 409 R HA -0.151 4.188 4.340 -0.000 0.000 0.235 409 R C 2.106 178.395 176.300 -0.019 0.000 1.131 409 R CA 1.613 57.706 56.100 -0.012 0.000 0.960 409 R CB -0.509 29.790 30.300 -0.002 0.000 0.856 409 R HN 0.142 nan 8.270 nan 0.000 0.436 410 I N 0.803 121.362 120.570 -0.017 0.000 2.163 410 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 410 I C 2.133 178.240 176.117 -0.016 0.000 1.085 410 I CA 1.641 62.930 61.300 -0.020 0.000 1.347 410 I CB -1.127 36.863 38.000 -0.017 0.000 1.044 410 I HN 0.297 nan 8.210 nan 0.000 0.408 411 E N 1.154 121.350 120.200 -0.008 0.000 2.038 411 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 411 E C 2.104 178.696 176.600 -0.014 0.000 1.000 411 E CA 1.609 58.004 56.400 -0.008 0.000 0.803 411 E CB -0.044 29.655 29.700 -0.002 0.000 0.750 411 E HN 0.425 nan 8.360 nan 0.000 0.448 412 E N -0.049 120.140 120.200 -0.018 0.000 2.070 412 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 412 E C 2.235 178.818 176.600 -0.029 0.000 1.004 412 E CA 1.357 57.742 56.400 -0.026 0.000 0.805 412 E CB -0.228 29.450 29.700 -0.036 0.000 0.744 412 E HN 0.326 nan 8.360 nan 0.000 0.451 413 L N 0.817 122.021 121.223 -0.031 0.000 2.083 413 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 413 L C 2.678 179.537 176.870 -0.018 0.000 1.083 413 L CA 1.186 56.006 54.840 -0.032 0.000 0.752 413 L CB -0.426 41.608 42.059 -0.042 0.000 0.899 413 L HN 0.105 nan 8.230 nan 0.000 0.433 414 K N 0.050 120.441 120.400 -0.014 0.000 2.026 414 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 414 K C 2.027 178.625 176.600 -0.004 0.000 1.048 414 K CA 1.309 57.593 56.287 -0.006 0.000 0.929 414 K CB 0.121 32.617 32.500 -0.007 0.000 0.713 414 K HN 0.194 nan 8.250 nan 0.000 0.439 415 E N 1.070 121.265 120.200 -0.009 0.000 2.012 415 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 415 E C 1.752 178.348 176.600 -0.006 0.000 1.007 415 E CA 1.596 57.992 56.400 -0.008 0.000 0.816 415 E CB -0.801 28.892 29.700 -0.013 0.000 0.762 415 E HN 0.432 nan 8.360 nan 0.000 0.451 416 N N 0.084 118.777 118.700 -0.011 0.000 2.493 416 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 416 N C 0.591 176.104 175.510 0.004 0.000 1.041 416 N CA 0.763 53.808 53.050 -0.008 0.000 0.904 416 N CB -0.124 38.353 38.487 -0.017 0.000 0.948 416 N HN 0.331 nan 8.380 nan 0.000 0.446 417 G N 0.288 109.092 108.800 0.007 0.000 2.333 417 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.296 417 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.296 417 G C 0.520 175.438 174.900 0.030 0.000 1.059 417 G CA -0.015 45.096 45.100 0.019 0.000 1.050 417 G HN 0.235 nan 8.290 nan 0.000 0.508 418 I N -0.766 119.818 120.570 0.023 0.000 3.300 418 I HA 0.331 4.501 4.170 -0.000 0.000 0.279 418 I C 1.449 177.588 176.117 0.037 0.000 1.172 418 I CA 1.260 62.580 61.300 0.034 0.000 1.431 418 I CB -0.471 37.529 38.000 -0.001 0.000 1.240 418 I HN 0.561 nan 8.210 nan 0.000 0.453 419 I N -1.451 119.129 120.570 0.016 0.000 3.102 419 I HA 0.581 4.751 4.170 -0.000 0.000 0.310 419 I C -1.439 174.697 176.117 0.032 0.000 1.246 419 I CA -0.829 60.488 61.300 0.028 0.000 0.979 419 I CB 2.759 40.748 38.000 -0.018 0.000 1.267 419 I HN -0.225 nan 8.210 nan 0.000 0.451 420 L N 2.367 123.623 121.223 0.054 0.000 2.436 420 L HA 0.509 4.848 4.340 -0.000 0.000 0.268 420 L C -0.438 176.462 176.870 0.049 0.000 0.974 420 L CA -0.771 54.095 54.840 0.044 0.000 0.826 420 L CB 2.106 44.196 42.059 0.052 0.000 1.291 420 L HN 0.632 nan 8.230 nan 0.000 0.406 421 K N 1.732 122.141 120.400 0.016 0.000 2.378 421 K HA 0.332 4.652 4.320 -0.000 0.000 0.288 421 K C 0.217 176.825 176.600 0.014 0.000 1.057 421 K CA 0.037 56.325 56.287 0.001 0.000 0.971 421 K CB 0.968 33.419 32.500 -0.081 0.000 0.975 421 K HN 0.817 nan 8.250 nan 0.000 0.475 422 G N 3.109 111.957 108.800 0.080 0.000 2.849 422 G HA2 0.144 4.104 3.960 -0.000 0.000 0.174 422 G HA3 0.144 4.104 3.960 -0.000 0.000 0.174 422 G C -0.754 174.241 174.900 0.158 0.000 1.370 422 G CA -0.604 44.559 45.100 0.105 0.000 1.040 422 G HN 0.695 nan 8.290 nan 0.000 0.582 423 K N -0.079 120.423 120.400 0.169 0.000 2.336 423 K HA 0.211 4.531 4.320 -0.000 0.000 0.262 423 K C 0.336 177.106 176.600 0.284 0.000 0.992 423 K CA -0.159 56.246 56.287 0.197 0.000 0.927 423 K CB 0.710 33.291 32.500 0.135 0.000 0.956 423 K HN 0.546 nan 8.250 nan 0.000 0.495 424 K N 0.622 121.170 120.400 0.246 0.000 2.090 424 K HA 0.167 4.486 4.320 -0.000 0.000 0.250 424 K C -0.953 175.649 176.600 0.005 0.000 1.004 424 K CA -0.617 55.699 56.287 0.048 0.000 0.919 424 K CB 1.203 33.620 32.500 -0.138 0.000 1.045 424 K HN 0.821 nan 8.250 nan 0.000 0.471 425 E N 1.834 121.995 120.200 -0.065 0.000 2.352 425 E HA 0.337 4.687 4.350 -0.000 0.000 0.280 425 E C -1.627 174.978 176.600 0.007 0.000 0.930 425 E CA -0.747 55.655 56.400 0.004 0.000 0.765 425 E CB 1.549 31.272 29.700 0.038 0.000 1.219 425 E HN 0.628 nan 8.360 nan 0.000 0.434 426 I N 3.424 124.010 120.570 0.027 0.000 2.436 426 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 426 I C -0.046 176.115 176.117 0.073 0.000 1.010 426 I CA -0.410 60.916 61.300 0.043 0.000 1.098 426 I CB 1.725 39.726 38.000 0.001 0.000 1.266 426 I HN 0.615 nan 8.210 nan 0.000 0.434 427 D N 3.785 124.259 120.400 0.123 0.000 2.482 427 D HA 0.057 4.696 4.640 -0.000 0.000 0.251 427 D C -0.058 176.288 176.300 0.077 0.000 1.073 427 D CA 0.655 54.706 54.000 0.085 0.000 0.892 427 D CB 0.722 41.541 40.800 0.032 0.000 1.202 427 D HN 0.482 nan 8.370 nan 0.000 0.496 428 N N -0.567 118.185 118.700 0.087 0.000 2.701 428 N HA 0.324 5.063 4.740 -0.000 0.000 0.258 428 N C 0.116 175.655 175.510 0.049 0.000 1.262 428 N CA 0.383 53.470 53.050 0.061 0.000 0.780 428 N CB 1.112 39.639 38.487 0.067 0.000 1.380 428 N HN 0.035 nan 8.380 nan 0.000 0.548 429 G N 1.934 110.751 108.800 0.028 0.000 2.475 429 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.321 429 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.321 429 G C -0.191 174.703 174.900 -0.009 0.000 0.922 429 G CA 1.025 46.129 45.100 0.007 0.000 0.843 429 G HN 0.492 nan 8.290 nan 0.000 0.511 430 K N -0.581 119.825 120.400 0.011 0.000 2.324 430 K HA 0.445 4.765 4.320 -0.000 0.000 0.253 430 K C -0.043 176.473 176.600 -0.139 0.000 0.932 430 K CA -0.878 55.364 56.287 -0.074 0.000 0.799 430 K CB 1.943 34.430 32.500 -0.022 0.000 1.154 430 K HN 0.057 nan 8.250 nan 0.000 0.425 431 K N 3.003 123.213 120.400 -0.317 0.000 2.227 431 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 431 K C -1.291 174.956 176.600 -0.588 0.000 1.041 431 K CA -0.210 55.871 56.287 -0.344 0.000 0.905 431 K CB 0.496 32.816 32.500 -0.300 0.000 1.068 431 K HN 0.454 nan 8.250 nan 0.000 0.470 432 Y N 1.919 122.048 120.300 -0.286 0.000 2.576 432 Y HA 0.338 4.888 4.550 -0.000 0.000 0.346 432 Y C -0.999 174.712 175.900 -0.315 0.000 1.018 432 Y CA -0.767 57.181 58.100 -0.254 0.000 1.050 432 Y CB 1.744 40.051 38.460 -0.254 0.000 1.280 432 Y HN 0.422 nan 8.280 nan 0.000 0.474 433 Y N 1.653 122.015 120.300 0.104 0.000 2.338 433 Y HA 0.407 4.957 4.550 -0.000 0.000 0.333 433 Y C -0.776 175.169 175.900 0.075 0.000 0.968 433 Y CA -1.015 57.127 58.100 0.069 0.000 1.123 433 Y CB 1.417 39.903 38.460 0.044 0.000 1.165 433 Y HN 0.386 nan 8.280 nan 0.000 0.452 434 L N 4.456 125.836 121.223 0.261 0.000 2.483 434 L HA 0.118 4.458 4.340 -0.000 0.000 0.276 434 L C -0.638 176.362 176.870 0.216 0.000 1.213 434 L CA 0.773 55.743 54.840 0.217 0.000 0.843 434 L CB 0.232 42.420 42.059 0.215 0.000 1.107 434 L HN 0.488 nan 8.230 nan 0.000 0.487 435 L N 3.450 124.819 121.223 0.243 0.000 2.349 435 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 435 L C -0.348 176.692 176.870 0.283 0.000 0.996 435 L CA -0.664 54.302 54.840 0.211 0.000 0.825 435 L CB 1.767 43.933 42.059 0.179 0.000 1.243 435 L HN 0.587 nan 8.230 nan 0.000 0.412 436 E N 1.538 121.869 120.200 0.218 0.000 2.254 436 E HA 0.724 5.074 4.350 -0.000 0.000 0.261 436 E C -0.626 176.120 176.600 0.242 0.000 1.051 436 E CA -0.458 56.093 56.400 0.251 0.000 0.902 436 E CB 1.950 31.759 29.700 0.180 0.000 1.168 436 E HN 0.536 nan 8.360 nan 0.000 0.423 437 S N -0.481 115.388 115.700 0.283 0.000 2.543 437 S HA 0.139 4.609 4.470 -0.000 0.000 0.274 437 S C -0.161 174.580 174.600 0.235 0.000 1.149 437 S CA -0.956 57.405 58.200 0.269 0.000 0.866 437 S CB 0.472 63.908 63.200 0.393 0.000 1.111 437 S HN 0.699 nan 8.310 nan 0.000 0.457 438 N N 1.958 120.760 118.700 0.170 0.000 2.627 438 N HA -0.129 4.611 4.740 -0.000 0.000 0.196 438 N C 0.295 175.868 175.510 0.105 0.000 1.268 438 N CA -0.148 52.972 53.050 0.115 0.000 0.904 438 N CB -0.287 38.247 38.487 0.078 0.000 1.016 438 N HN 0.672 nan 8.380 nan 0.000 0.448 439 N N 1.694 120.498 118.700 0.173 0.000 2.508 439 N HA -0.073 4.667 4.740 -0.000 0.000 0.264 439 N C 0.821 176.394 175.510 0.105 0.000 1.216 439 N CA 0.004 53.125 53.050 0.118 0.000 0.943 439 N CB 1.019 39.663 38.487 0.262 0.000 1.113 439 N HN 0.337 nan 8.380 nan 0.000 0.447 440 Q N 2.026 121.853 119.800 0.045 0.000 2.317 440 Q HA 0.067 4.407 4.340 -0.000 0.000 0.220 440 Q C 0.997 176.968 176.000 -0.048 0.000 0.873 440 Q CA 0.504 56.310 55.803 0.006 0.000 0.936 440 Q CB -0.005 28.726 28.738 -0.011 0.000 1.105 440 Q HN 0.436 nan 8.270 nan 0.000 0.520 441 V N -0.278 119.604 119.914 -0.053 0.000 2.575 441 V HA 0.107 4.227 4.120 -0.000 0.000 0.242 441 V C 0.478 176.301 176.094 -0.451 0.000 1.045 441 V CA 0.850 62.991 62.300 -0.265 0.000 1.065 441 V CB -0.283 31.347 31.823 -0.322 0.000 0.717 441 V HN 0.131 nan 8.190 nan 0.000 0.467 442 Y N -0.157 120.096 120.300 -0.079 0.000 2.534 442 Y HA 0.654 5.204 4.550 -0.000 0.000 0.329 442 Y C 0.178 175.811 175.900 -0.446 0.000 1.154 442 Y CA -0.988 56.938 58.100 -0.290 0.000 1.192 442 Y CB 1.211 39.524 38.460 -0.244 0.000 1.275 442 Y HN 0.027 nan 8.280 nan 0.000 0.491 443 E N 1.218 121.152 120.200 -0.443 0.000 2.256 443 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 443 E C -2.067 174.438 176.600 -0.159 0.000 0.877 443 E CA -0.539 55.698 56.400 -0.271 0.000 0.757 443 E CB 1.054 30.630 29.700 -0.207 0.000 1.183 443 E HN 0.454 nan 8.360 nan 0.000 0.418 444 F N 3.167 123.434 119.950 0.529 0.000 2.546 444 F HA 0.624 5.151 4.527 -0.000 0.000 0.320 444 F C 0.389 176.396 175.800 0.345 0.000 1.076 444 F CA -0.951 57.369 58.000 0.533 0.000 0.928 444 F CB 1.484 40.660 39.000 0.293 0.000 1.189 444 F HN 0.315 nan 8.300 nan 0.000 0.465 445 R N 2.596 123.249 120.500 0.254 0.000 2.739 445 R HA 0.710 5.050 4.340 -0.000 0.000 0.271 445 R C -2.268 174.065 176.300 0.054 0.000 1.010 445 R CA -0.647 55.454 56.100 0.001 0.000 0.897 445 R CB 1.933 31.971 30.300 -0.436 0.000 1.236 445 R HN 0.908 nan 8.270 nan 0.000 0.466 446 I N 1.076 121.729 120.570 0.138 0.000 2.569 446 I HA 0.323 4.493 4.170 -0.000 0.000 0.296 446 I C -0.322 175.897 176.117 0.170 0.000 1.028 446 I CA -0.594 60.795 61.300 0.148 0.000 1.082 446 I CB 2.293 40.355 38.000 0.103 0.000 1.264 446 I HN 0.884 nan 8.210 nan 0.000 0.429 447 S N 4.632 120.375 115.700 0.071 0.000 2.548 447 S HA 0.058 4.528 4.470 -0.000 0.000 0.277 447 S C 0.705 175.218 174.600 -0.146 0.000 1.315 447 S CA -0.210 57.853 58.200 -0.228 0.000 1.050 447 S CB 1.033 64.110 63.200 -0.205 0.000 0.918 447 S HN 0.816 nan 8.310 nan 0.000 0.497 448 D N 2.897 123.165 120.400 -0.221 0.000 2.162 448 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 448 D C 1.455 177.717 176.300 -0.064 0.000 0.967 448 D CA 1.143 55.104 54.000 -0.066 0.000 0.840 448 D CB 0.089 40.829 40.800 -0.101 0.000 0.972 448 D HN 0.833 nan 8.370 nan 0.000 0.482 449 E N 0.347 120.467 120.200 -0.133 0.000 1.998 449 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 449 E C 1.632 178.199 176.600 -0.054 0.000 1.003 449 E CA 1.508 57.856 56.400 -0.088 0.000 0.829 449 E CB -0.167 29.465 29.700 -0.113 0.000 0.777 449 E HN 0.337 nan 8.360 nan 0.000 0.460 450 N N -0.034 118.625 118.700 -0.069 0.000 2.353 450 N HA -0.017 4.723 4.740 -0.000 0.000 0.185 450 N C -0.229 175.246 175.510 -0.060 0.000 1.098 450 N CA 0.191 53.210 53.050 -0.052 0.000 0.872 450 N CB 0.223 38.682 38.487 -0.047 0.000 0.970 450 N HN 0.036 nan 8.380 nan 0.000 0.467 451 N N 0.162 118.824 118.700 -0.063 0.000 2.776 451 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 451 N C -1.325 174.152 175.510 -0.055 0.000 1.111 451 N CA 0.678 53.687 53.050 -0.069 0.000 0.711 451 N CB -1.384 37.023 38.487 -0.133 0.000 1.065 451 N HN 0.650 nan 8.380 nan 0.000 0.556 452 E N 0.031 120.214 120.200 -0.029 0.000 2.301 452 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 452 E C 0.130 176.750 176.600 0.034 0.000 1.030 452 E CA -0.558 55.836 56.400 -0.010 0.000 0.852 452 E CB 1.595 31.300 29.700 0.008 0.000 1.060 452 E HN -0.053 nan 8.360 nan 0.000 0.401 453 V N 3.136 123.063 119.914 0.022 0.000 2.481 453 V HA 0.187 4.307 4.120 -0.000 0.000 0.286 453 V C 0.030 176.201 176.094 0.128 0.000 1.042 453 V CA -0.552 61.788 62.300 0.065 0.000 0.928 453 V CB 1.197 33.031 31.823 0.018 0.000 0.986 453 V HN 0.644 nan 8.190 nan 0.000 0.462 454 Q N 3.338 123.253 119.800 0.191 0.000 2.416 454 Q HA 0.716 5.056 4.340 -0.000 0.000 0.279 454 Q C -1.455 174.965 176.000 0.700 0.000 1.101 454 Q CA -0.793 55.220 55.803 0.350 0.000 0.830 454 Q CB 3.161 31.998 28.738 0.165 0.000 1.402 454 Q HN 0.870 nan 8.270 nan 0.000 0.445 455 Y N -1.682 118.996 120.300 0.629 0.000 2.597 455 Y HA 0.750 5.300 4.550 -0.000 0.000 0.340 455 Y C -1.478 174.667 175.900 0.409 0.000 1.097 455 Y CA -1.284 57.187 58.100 0.617 0.000 1.037 455 Y CB 1.822 40.502 38.460 0.367 0.000 1.305 455 Y HN 0.642 nan 8.280 nan 0.000 0.463 456 K N -0.120 120.118 120.400 -0.269 0.000 2.533 456 K HA 0.585 4.905 4.320 -0.000 0.000 0.272 456 K C -1.433 174.760 176.600 -0.680 0.000 0.985 456 K CA -0.777 55.147 56.287 -0.604 0.000 0.876 456 K CB 2.127 33.997 32.500 -1.050 0.000 1.452 456 K HN 0.809 nan 8.250 nan 0.000 0.439 457 T N -0.386 113.616 114.554 -0.920 0.000 2.910 457 T HA 0.273 4.623 4.350 -0.000 0.000 0.293 457 T C 0.032 174.381 174.700 -0.585 0.000 1.015 457 T CA -0.815 60.793 62.100 -0.820 0.000 1.094 457 T CB 0.793 69.098 68.868 -0.939 0.000 0.968 457 T HN 0.503 nan 8.240 nan 0.000 0.521 458 K N 1.270 121.392 120.400 -0.463 0.000 2.187 458 K HA 0.125 4.445 4.320 -0.000 0.000 0.247 458 K C 0.459 176.888 176.600 -0.285 0.000 1.019 458 K CA -0.504 55.587 56.287 -0.328 0.000 0.893 458 K CB 0.440 32.798 32.500 -0.236 0.000 1.025 458 K HN 0.723 nan 8.250 nan 0.000 0.500 459 E N -0.171 119.902 120.200 -0.213 0.000 2.465 459 E HA -0.041 4.309 4.350 -0.000 0.000 0.260 459 E C 0.862 177.370 176.600 -0.152 0.000 0.980 459 E CA 1.306 57.603 56.400 -0.170 0.000 0.927 459 E CB 0.093 29.718 29.700 -0.124 0.000 0.934 459 E HN 0.684 nan 8.360 nan 0.000 0.459 460 G N 3.843 112.556 108.800 -0.144 0.000 2.284 460 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.268 460 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.268 460 G C 0.270 175.086 174.900 -0.139 0.000 0.980 460 G CA 0.752 45.779 45.100 -0.123 0.000 0.631 460 G HN 0.436 nan 8.290 nan 0.000 0.548 461 K N 0.054 120.346 120.400 -0.179 0.000 2.258 461 K HA 0.629 4.949 4.320 -0.000 0.000 0.264 461 K C 0.088 176.552 176.600 -0.227 0.000 1.007 461 K CA -0.502 55.665 56.287 -0.199 0.000 0.941 461 K CB 1.406 33.762 32.500 -0.241 0.000 0.966 461 K HN 0.358 nan 8.250 nan 0.000 0.480 462 I N 0.470 120.921 120.570 -0.197 0.000 2.608 462 I HA 0.147 4.317 4.170 -0.000 0.000 0.295 462 I C -0.088 175.923 176.117 -0.176 0.000 1.049 462 I CA -0.258 60.934 61.300 -0.179 0.000 1.063 462 I CB 1.973 39.908 38.000 -0.110 0.000 1.248 462 I HN 0.495 nan 8.210 nan 0.000 0.424 463 T N 4.948 119.412 114.554 -0.151 0.000 2.802 463 T HA 0.069 4.419 4.350 -0.000 0.000 0.305 463 T C 1.477 176.183 174.700 0.010 0.000 1.053 463 T CA -0.597 61.475 62.100 -0.046 0.000 1.058 463 T CB 1.069 70.001 68.868 0.107 0.000 0.988 463 T HN 0.417 nan 8.240 nan 0.000 0.539 464 V N 1.308 121.261 119.914 0.065 0.000 2.287 464 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 464 V C 2.294 178.411 176.094 0.039 0.000 1.053 464 V CA 1.658 63.977 62.300 0.031 0.000 1.027 464 V CB -0.814 31.033 31.823 0.041 0.000 0.646 464 V HN 0.701 nan 8.190 nan 0.000 0.447 465 L N 0.862 122.131 121.223 0.077 0.000 2.675 465 L HA 0.227 4.567 4.340 -0.000 0.000 0.238 465 L C 1.378 178.280 176.870 0.053 0.000 1.155 465 L CA 0.659 55.539 54.840 0.067 0.000 0.881 465 L CB -1.103 41.011 42.059 0.093 0.000 1.008 465 L HN 0.610 nan 8.230 nan 0.000 0.443 466 G N 1.197 110.019 108.800 0.036 0.000 2.385 466 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.294 466 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.294 466 G C -0.200 174.719 174.900 0.033 0.000 1.070 466 G CA 0.015 45.124 45.100 0.014 0.000 1.172 466 G HN 0.482 nan 8.290 nan 0.000 0.516 467 E N -0.457 119.772 120.200 0.047 0.000 2.393 467 E HA 0.807 5.157 4.350 -0.000 0.000 0.265 467 E C 0.046 176.641 176.600 -0.008 0.000 0.941 467 E CA -0.973 55.486 56.400 0.098 0.000 0.801 467 E CB 1.645 31.499 29.700 0.256 0.000 1.313 467 E HN 0.528 nan 8.360 nan 0.000 0.435 468 K N 0.804 121.213 120.400 0.016 0.000 2.580 468 K HA 0.435 4.755 4.320 -0.000 0.000 0.258 468 K C -1.704 174.853 176.600 -0.072 0.000 0.936 468 K CA -0.720 55.428 56.287 -0.232 0.000 0.852 468 K CB 0.764 33.148 32.500 -0.192 0.000 1.329 468 K HN 0.449 nan 8.250 nan 0.000 0.430 469 F N -1.029 118.827 119.950 -0.157 0.000 2.713 469 F HA 0.526 5.053 4.527 -0.000 0.000 0.311 469 F C -0.894 174.771 175.800 -0.226 0.000 1.141 469 F CA -1.109 56.799 58.000 -0.153 0.000 0.939 469 F CB 0.732 39.658 39.000 -0.123 0.000 1.325 469 F HN 0.582 nan 8.300 nan 0.000 0.453 470 N N -0.326 118.411 118.700 0.062 0.000 2.495 470 N HA 0.350 5.090 4.740 -0.000 0.000 0.294 470 N C -1.357 174.166 175.510 0.022 0.000 1.276 470 N CA -0.772 52.214 53.050 -0.107 0.000 0.973 470 N CB 0.604 39.053 38.487 -0.063 0.000 1.143 470 N HN 0.690 nan 8.380 nan 0.000 0.589 471 W N 0.920 122.233 121.300 0.023 0.000 2.343 471 W HA 0.086 4.745 4.660 -0.000 0.000 0.337 471 W C 0.582 177.135 176.519 0.056 0.000 1.320 471 W CA 0.034 57.393 57.345 0.023 0.000 1.290 471 W CB 0.193 29.613 29.460 -0.067 0.000 1.206 471 W HN 0.406 nan 8.180 nan 0.000 0.565 472 R N 1.802 122.561 120.500 0.431 0.000 2.634 472 R HA 0.339 4.679 4.340 -0.000 0.000 0.263 472 R C -1.065 175.468 176.300 0.389 0.000 1.060 472 R CA -1.276 54.994 56.100 0.284 0.000 0.898 472 R CB 0.423 30.799 30.300 0.126 0.000 1.253 472 R HN 0.260 nan 8.270 nan 0.000 0.461 473 N N 1.102 119.951 118.700 0.250 0.000 2.395 473 N HA 0.104 4.844 4.740 -0.000 0.000 0.246 473 N C -0.445 175.193 175.510 0.213 0.000 1.246 473 N CA 0.194 53.365 53.050 0.202 0.000 0.879 473 N CB 0.440 38.983 38.487 0.093 0.000 1.098 473 N HN 0.445 nan 8.380 nan 0.000 0.444 474 I N 1.867 122.477 120.570 0.066 0.000 2.291 474 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 474 I C 0.335 176.397 176.117 -0.093 0.000 1.050 474 I CA -0.277 60.946 61.300 -0.128 0.000 1.245 474 I CB 0.329 38.159 38.000 -0.283 0.000 1.405 474 I HN 0.353 nan 8.210 nan 0.000 0.478 475 E N 5.640 125.815 120.200 -0.042 0.000 2.313 475 E HA 0.479 4.829 4.350 -0.000 0.000 0.272 475 E C -0.866 175.710 176.600 -0.039 0.000 1.038 475 E CA -0.605 55.759 56.400 -0.060 0.000 0.863 475 E CB 2.000 31.643 29.700 -0.096 0.000 1.060 475 E HN 0.366 nan 8.360 nan 0.000 0.402 476 V N -0.439 119.428 119.914 -0.079 0.000 2.789 476 V HA 0.389 4.509 4.120 -0.000 0.000 0.311 476 V C -0.193 175.889 176.094 -0.020 0.000 1.073 476 V CA -1.400 60.865 62.300 -0.059 0.000 0.921 476 V CB 1.625 33.332 31.823 -0.192 0.000 1.009 476 V HN 0.580 nan 8.190 nan 0.000 0.426 477 M N 2.730 122.359 119.600 0.048 0.000 2.248 477 M HA 0.625 5.105 4.480 -0.000 0.000 0.345 477 M C 0.219 176.530 176.300 0.019 0.000 1.243 477 M CA 0.688 56.025 55.300 0.060 0.000 1.090 477 M CB 0.289 32.944 32.600 0.092 0.000 1.683 477 M HN 1.157 nan 8.290 nan 0.000 0.450 478 A N 3.590 126.414 122.820 0.008 0.000 2.594 478 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 478 A C -0.809 176.775 177.584 0.000 0.000 1.105 478 A CA -0.959 51.076 52.037 -0.005 0.000 0.694 478 A CB 1.746 20.726 19.000 -0.034 0.000 1.291 478 A HN 0.787 nan 8.150 nan 0.000 0.410 479 K N 0.570 120.969 120.400 -0.002 0.000 2.221 479 K HA 0.593 4.913 4.320 -0.000 0.000 0.243 479 K C -0.505 176.089 176.600 -0.010 0.000 0.968 479 K CA -0.820 55.464 56.287 -0.005 0.000 0.846 479 K CB 1.231 33.728 32.500 -0.004 0.000 1.141 479 K HN 0.444 nan 8.250 nan 0.000 0.434 480 N N 1.485 120.180 118.700 -0.008 0.000 2.422 480 N HA 0.167 4.907 4.740 -0.000 0.000 0.264 480 N C -1.517 173.986 175.510 -0.012 0.000 1.063 480 N CA -0.413 52.631 53.050 -0.010 0.000 0.959 480 N CB 1.056 39.540 38.487 -0.005 0.000 1.087 480 N HN 0.455 nan 8.380 nan 0.000 0.483 481 V N 4.011 123.915 119.914 -0.016 0.000 2.419 481 V HA 0.256 4.376 4.120 -0.000 0.000 0.287 481 V C -0.094 175.989 176.094 -0.019 0.000 1.017 481 V CA -0.765 61.524 62.300 -0.019 0.000 0.844 481 V CB 1.007 32.815 31.823 -0.025 0.000 1.011 481 V HN 0.732 nan 8.190 nan 0.000 0.429 482 E N 3.495 123.686 120.200 -0.016 0.000 2.320 482 E HA -0.284 4.066 4.350 -0.000 0.000 0.234 482 E C 1.324 177.915 176.600 -0.014 0.000 1.183 482 E CA 0.939 57.331 56.400 -0.014 0.000 0.713 482 E CB -1.329 28.361 29.700 -0.017 0.000 1.226 482 E HN 1.630 nan 8.360 nan 0.000 0.382 483 G N -1.820 106.973 108.800 -0.012 0.000 2.245 483 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.264 483 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.264 483 G C 0.422 175.313 174.900 -0.016 0.000 0.985 483 G CA 0.421 45.513 45.100 -0.012 0.000 0.625 483 G HN 0.388 nan 8.290 nan 0.000 0.536 484 V N 1.130 121.033 119.914 -0.018 0.000 2.547 484 V HA 0.674 4.794 4.120 -0.000 0.000 0.299 484 V C 0.223 176.303 176.094 -0.023 0.000 1.040 484 V CA -0.968 61.319 62.300 -0.022 0.000 0.913 484 V CB 1.784 33.593 31.823 -0.023 0.000 0.992 484 V HN 0.216 nan 8.190 nan 0.000 0.449 485 L N 5.775 126.981 121.223 -0.028 0.000 2.261 485 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 485 L C 0.199 177.048 176.870 -0.035 0.000 1.059 485 L CA 0.351 55.172 54.840 -0.031 0.000 0.816 485 L CB 0.416 42.452 42.059 -0.038 0.000 1.191 485 L HN 0.545 nan 8.230 nan 0.000 0.431 486 K N 6.512 126.895 120.400 -0.027 0.000 2.244 486 K HA 0.496 4.816 4.320 -0.000 0.000 0.260 486 K C -2.444 174.148 176.600 -0.014 0.000 0.951 486 K CA -1.762 54.511 56.287 -0.023 0.000 0.826 486 K CB 1.845 34.335 32.500 -0.016 0.000 1.108 486 K HN 0.325 nan 8.250 nan 0.000 0.433 487 P HA 0.028 nan 4.420 nan 0.000 0.268 487 P C -0.662 176.690 177.300 0.086 0.000 1.208 487 P CA 0.096 63.192 63.100 -0.006 0.000 0.777 487 P CB 0.746 32.387 31.700 -0.098 0.000 0.875 488 L N 0.995 122.285 121.223 0.112 0.000 2.332 488 L HA 0.733 5.073 4.340 -0.000 0.000 0.269 488 L C 0.984 177.952 176.870 0.164 0.000 1.016 488 L CA -0.471 54.439 54.840 0.116 0.000 0.809 488 L CB 1.864 43.967 42.059 0.072 0.000 1.280 488 L HN 0.433 nan 8.230 nan 0.000 0.447 489 T N -0.336 114.264 114.554 0.077 0.000 2.762 489 T HA 0.660 5.010 4.350 -0.000 0.000 0.301 489 T C -1.060 173.634 174.700 -0.011 0.000 1.299 489 T CA -0.199 61.909 62.100 0.013 0.000 1.005 489 T CB 1.489 70.312 68.868 -0.075 0.000 1.377 489 T HN 0.736 nan 8.240 nan 0.000 0.504 490 A N 2.436 125.239 122.820 -0.028 0.000 2.561 490 A HA 0.462 4.782 4.320 -0.000 0.000 0.234 490 A C 0.461 178.026 177.584 -0.032 0.000 1.055 490 A CA 0.237 52.269 52.037 -0.009 0.000 0.756 490 A CB -0.308 18.694 19.000 0.003 0.000 0.986 490 A HN 0.837 nan 8.150 nan 0.000 0.505 491 D N -0.064 120.332 120.400 -0.006 0.000 2.569 491 D HA 0.331 4.971 4.640 -0.000 0.000 0.266 491 D C -1.175 175.198 176.300 0.122 0.000 1.164 491 D CA -0.463 53.505 54.000 -0.054 0.000 1.071 491 D CB 0.296 41.071 40.800 -0.041 0.000 1.183 491 D HN 0.340 nan 8.370 nan 0.000 0.613 492 Y N 0.394 120.682 120.300 -0.020 0.000 2.454 492 Y HA 0.235 4.785 4.550 -0.000 0.000 0.345 492 Y C 0.161 176.126 175.900 0.109 0.000 0.970 492 Y CA -0.889 57.258 58.100 0.079 0.000 1.204 492 Y CB 0.136 38.679 38.460 0.139 0.000 1.122 492 Y HN 0.108 nan 8.280 nan 0.000 0.514 493 D N 4.708 125.273 120.400 0.275 0.000 2.280 493 D HA 0.194 4.834 4.640 -0.000 0.000 0.243 493 D C -0.114 176.290 176.300 0.173 0.000 1.129 493 D CA -0.234 53.845 54.000 0.132 0.000 0.848 493 D CB 1.830 42.748 40.800 0.197 0.000 1.107 493 D HN 0.420 nan 8.370 nan 0.000 0.471 494 L N 3.326 124.538 121.223 -0.018 0.000 2.361 494 L HA 0.069 4.409 4.340 -0.000 0.000 0.278 494 L C 1.360 178.223 176.870 -0.012 0.000 1.113 494 L CA -0.389 54.350 54.840 -0.169 0.000 0.849 494 L CB 0.627 42.504 42.059 -0.303 0.000 1.155 494 L HN 0.484 nan 8.230 nan 0.000 0.452 495 F N 3.965 123.861 119.950 -0.090 0.000 2.163 495 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 495 F C 0.893 176.654 175.800 -0.064 0.000 1.094 495 F CA 0.860 58.862 58.000 0.003 0.000 1.290 495 F CB 0.373 39.416 39.000 0.072 0.000 1.017 495 F HN 0.497 nan 8.300 nan 0.000 0.483 496 A N 0.073 122.802 122.820 -0.152 0.000 2.590 496 A HA 0.528 4.848 4.320 -0.000 0.000 0.296 496 A C -1.852 175.659 177.584 -0.121 0.000 1.050 496 A CA -0.671 51.185 52.037 -0.301 0.000 0.697 496 A CB 0.377 19.155 19.000 -0.369 0.000 1.277 496 A HN 0.150 nan 8.150 nan 0.000 0.411 497 L N 1.695 122.844 121.223 -0.124 0.000 2.316 497 L HA 0.677 5.017 4.340 -0.000 0.000 0.280 497 L C 0.349 177.373 176.870 0.257 0.000 1.006 497 L CA -0.500 54.398 54.840 0.097 0.000 0.836 497 L CB 1.803 43.960 42.059 0.164 0.000 1.221 497 L HN 0.931 nan 8.230 nan 0.000 0.418 498 A N 6.510 129.476 122.820 0.244 0.000 2.316 498 A HA 0.707 5.027 4.320 -0.000 0.000 0.324 498 A C -2.544 175.162 177.584 0.203 0.000 1.375 498 A CA -1.387 50.807 52.037 0.263 0.000 0.882 498 A CB 0.276 19.471 19.000 0.325 0.000 1.152 498 A HN 0.315 nan 8.150 nan 0.000 0.512 499 P HA 0.263 nan 4.420 nan 0.000 0.281 499 P C 0.079 177.507 177.300 0.212 0.000 1.264 499 P CA -0.369 62.723 63.100 -0.013 0.000 0.824 499 P CB 1.612 33.022 31.700 -0.483 0.000 1.092 500 S N 0.488 116.320 115.700 0.219 0.000 2.565 500 S HA 0.131 4.600 4.470 -0.000 0.000 0.276 500 S C 1.708 176.268 174.600 -0.066 0.000 1.326 500 S CA -0.590 57.678 58.200 0.113 0.000 1.045 500 S CB -0.563 62.644 63.200 0.012 0.000 0.918 500 S HN 0.371 nan 8.310 nan 0.000 0.505 501 L N 3.596 124.751 121.223 -0.113 0.000 2.051 501 L HA -0.177 4.163 4.340 -0.000 0.000 0.214 501 L C 2.969 179.763 176.870 -0.127 0.000 1.076 501 L CA 2.117 56.895 54.840 -0.104 0.000 0.758 501 L CB -1.097 40.910 42.059 -0.087 0.000 0.890 501 L HN 0.998 nan 8.230 nan 0.000 0.433 502 T N -2.754 111.719 114.554 -0.135 0.000 2.652 502 T HA -0.306 4.044 4.350 -0.000 0.000 0.267 502 T C 1.686 176.297 174.700 -0.147 0.000 1.039 502 T CA 1.554 63.569 62.100 -0.142 0.000 1.153 502 T CB -0.434 68.358 68.868 -0.126 0.000 0.863 502 T HN 0.277 nan 8.240 nan 0.000 0.428 503 E N 0.921 121.046 120.200 -0.125 0.000 2.187 503 E HA -0.130 4.220 4.350 -0.000 0.000 0.199 503 E C 1.973 178.467 176.600 -0.175 0.000 1.004 503 E CA 1.107 57.432 56.400 -0.126 0.000 0.813 503 E CB -0.624 29.015 29.700 -0.101 0.000 0.736 503 E HN 0.573 nan 8.360 nan 0.000 0.468 504 I N 0.427 120.870 120.570 -0.210 0.000 2.353 504 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 504 I C 2.146 178.154 176.117 -0.181 0.000 1.119 504 I CA 1.017 62.180 61.300 -0.228 0.000 1.417 504 I CB -0.908 36.960 38.000 -0.221 0.000 1.078 504 I HN 0.162 nan 8.210 nan 0.000 0.421 505 K N 2.091 122.375 120.400 -0.194 0.000 2.044 505 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 505 K C 1.865 178.297 176.600 -0.280 0.000 1.049 505 K CA 1.708 57.838 56.287 -0.262 0.000 0.927 505 K CB -0.251 32.059 32.500 -0.315 0.000 0.713 505 K HN 0.192 nan 8.250 nan 0.000 0.443 506 K N -0.098 120.168 120.400 -0.224 0.000 2.442 506 K HA -0.197 4.123 4.320 -0.000 0.000 0.199 506 K C 2.059 178.535 176.600 -0.208 0.000 1.044 506 K CA 1.267 57.439 56.287 -0.192 0.000 0.941 506 K CB -0.062 32.359 32.500 -0.132 0.000 0.759 506 K HN 0.193 nan 8.250 nan 0.000 0.472 507 Q N 0.777 120.429 119.800 -0.247 0.000 2.269 507 Q HA 0.100 4.439 4.340 -0.000 0.000 0.201 507 Q C 0.223 175.773 176.000 -0.749 0.000 0.946 507 Q CA 0.493 56.101 55.803 -0.325 0.000 0.877 507 Q CB 0.315 28.954 28.738 -0.165 0.000 0.963 507 Q HN 0.237 nan 8.270 nan 0.000 0.472 508 I N 3.179 123.346 120.570 -0.671 0.000 2.471 508 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 508 I C -1.965 173.946 176.117 -0.342 0.000 1.079 508 I CA -2.007 58.880 61.300 -0.688 0.000 1.398 508 I CB 0.583 38.467 38.000 -0.193 0.000 1.403 508 I HN 0.032 nan 8.210 nan 0.000 0.530 509 P HA -0.035 nan 4.420 nan 0.000 0.266 509 P C 0.154 177.476 177.300 0.037 0.000 1.215 509 P CA -0.104 62.969 63.100 -0.046 0.000 0.763 509 P CB 0.853 32.579 31.700 0.043 0.000 0.806 510 Q N 3.984 123.795 119.800 0.018 0.000 2.308 510 Q HA -0.221 4.119 4.340 -0.000 0.000 0.209 510 Q C 1.674 177.782 176.000 0.180 0.000 0.985 510 Q CA 1.889 57.744 55.803 0.087 0.000 0.881 510 Q CB -0.311 28.451 28.738 0.040 0.000 0.917 510 Q HN 0.379 nan 8.270 nan 0.000 0.443 511 K N -0.538 119.939 120.400 0.130 0.000 2.098 511 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 511 K C 1.888 178.558 176.600 0.116 0.000 1.051 511 K CA 1.020 57.373 56.287 0.110 0.000 0.957 511 K CB 0.048 32.594 32.500 0.076 0.000 0.738 511 K HN 0.281 nan 8.250 nan 0.000 0.447 512 E N -0.724 119.561 120.200 0.141 0.000 2.152 512 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 512 E C 1.413 178.118 176.600 0.175 0.000 0.983 512 E CA 0.705 57.192 56.400 0.145 0.000 0.818 512 E CB 0.010 29.820 29.700 0.183 0.000 0.758 512 E HN 0.362 nan 8.360 nan 0.000 0.467 513 W N 1.766 123.088 121.300 0.037 0.000 2.519 513 W HA -0.086 4.574 4.660 -0.000 0.000 0.266 513 W C 1.318 177.848 176.519 0.019 0.000 1.253 513 W CA 1.017 58.380 57.345 0.029 0.000 1.274 513 W CB 0.211 29.676 29.460 0.008 0.000 1.114 513 W HN 0.056 nan 8.180 nan 0.000 0.596 514 D N -0.191 120.253 120.400 0.074 0.000 2.149 514 D HA -0.122 4.517 4.640 -0.000 0.000 0.206 514 D C 1.646 177.886 176.300 -0.100 0.000 0.967 514 D CA 1.042 55.008 54.000 -0.057 0.000 0.848 514 D CB -0.368 40.461 40.800 0.047 0.000 0.998 514 D HN 0.168 nan 8.370 nan 0.000 0.474 515 K N 1.074 121.454 120.400 -0.033 0.000 2.589 515 K HA -0.074 4.245 4.320 -0.000 0.000 0.195 515 K C 1.714 178.273 176.600 -0.070 0.000 1.040 515 K CA 0.422 56.688 56.287 -0.036 0.000 0.950 515 K CB 0.271 32.770 32.500 -0.000 0.000 0.781 515 K HN 0.203 nan 8.250 nan 0.000 0.486 516 V N -5.301 114.532 119.914 -0.135 0.000 3.350 516 V HA 0.082 4.202 4.120 -0.000 0.000 0.246 516 V C 1.387 177.321 176.094 -0.268 0.000 1.363 516 V CA -0.067 62.135 62.300 -0.163 0.000 1.162 516 V CB 0.453 32.195 31.823 -0.134 0.000 0.947 516 V HN -0.041 nan 8.190 nan 0.000 0.454 517 V N 2.034 121.680 119.914 -0.446 0.000 3.461 517 V HA 0.287 4.407 4.120 -0.000 0.000 0.267 517 V C 0.581 176.486 176.094 -0.316 0.000 1.186 517 V CA 1.001 62.971 62.300 -0.550 0.000 1.154 517 V CB -0.953 30.193 31.823 -1.128 0.000 0.802 517 V HN 0.727 nan 8.190 nan 0.000 0.474 518 N N 0.848 119.417 118.700 -0.219 0.000 2.707 518 N HA 0.444 5.184 4.740 -0.000 0.000 0.235 518 N C -0.689 174.764 175.510 -0.095 0.000 1.028 518 N CA 0.124 53.096 53.050 -0.129 0.000 0.906 518 N CB 1.242 39.674 38.487 -0.092 0.000 1.131 518 N HN 0.299 nan 8.380 nan 0.000 0.509 519 T N -0.145 114.358 114.554 -0.085 0.000 2.831 519 T HA 0.224 4.574 4.350 -0.000 0.000 0.333 519 T C -1.920 172.750 174.700 -0.051 0.000 1.684 519 T CA -0.835 61.228 62.100 -0.062 0.000 1.049 519 T CB 1.036 69.865 68.868 -0.064 0.000 1.518 519 T HN 0.147 nan 8.240 nan 0.000 0.491 520 P HA 0.108 nan 4.420 nan 0.000 0.203 520 P C -0.109 177.178 177.300 -0.022 0.000 1.211 520 P CA 0.328 63.413 63.100 -0.026 0.000 0.913 520 P CB -0.443 31.246 31.700 -0.018 0.000 0.745 521 N N 1.337 120.027 118.700 -0.015 0.000 1.703 521 N HA -0.125 4.615 4.740 -0.000 0.000 0.308 521 N C 1.346 176.851 175.510 -0.009 0.000 1.310 521 N CA 0.479 53.525 53.050 -0.007 0.000 0.904 521 N CB -0.088 38.393 38.487 -0.011 0.000 1.234 521 N HN 0.241 nan 8.380 nan 0.000 0.486 522 S N 1.792 117.493 115.700 0.002 0.000 2.374 522 S HA -0.179 4.290 4.470 -0.000 0.000 0.227 522 S C 1.747 176.351 174.600 0.005 0.000 1.037 522 S CA 0.904 59.105 58.200 0.002 0.000 1.024 522 S CB 0.044 63.252 63.200 0.013 0.000 0.861 522 S HN 0.538 nan 8.310 nan 0.000 0.456 523 L N 1.823 123.054 121.223 0.014 0.000 2.044 523 L HA 0.175 4.515 4.340 -0.000 0.000 0.205 523 L C 2.107 178.973 176.870 -0.007 0.000 1.075 523 L CA 2.124 56.970 54.840 0.009 0.000 0.747 523 L CB -0.837 41.226 42.059 0.007 0.000 0.903 523 L HN 0.368 nan 8.230 nan 0.000 0.435 524 E N -0.918 119.272 120.200 -0.016 0.000 2.516 524 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 524 E C 1.848 178.430 176.600 -0.030 0.000 1.069 524 E CA 0.172 56.558 56.400 -0.023 0.000 0.876 524 E CB 0.136 29.820 29.700 -0.026 0.000 0.843 524 E HN 0.326 nan 8.360 nan 0.000 0.530 525 K N 0.812 121.195 120.400 -0.029 0.000 2.007 525 K HA -0.182 4.137 4.320 -0.000 0.000 0.206 525 K C 2.045 178.622 176.600 -0.038 0.000 1.047 525 K CA 1.704 57.963 56.287 -0.046 0.000 0.937 525 K CB -0.131 32.345 32.500 -0.039 0.000 0.718 525 K HN 0.143 nan 8.250 nan 0.000 0.438 526 Q N 0.676 120.468 119.800 -0.013 0.000 2.016 526 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 526 Q C 2.013 178.017 176.000 0.008 0.000 0.978 526 Q CA 1.878 57.684 55.803 0.005 0.000 0.833 526 Q CB -0.260 28.488 28.738 0.016 0.000 0.895 526 Q HN 0.303 nan 8.270 nan 0.000 0.427 527 K N -0.394 120.007 120.400 0.002 0.000 2.228 527 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 527 K C 1.765 178.366 176.600 0.001 0.000 1.045 527 K CA 1.546 57.835 56.287 0.002 0.000 0.931 527 K CB -0.469 32.028 32.500 -0.006 0.000 0.727 527 K HN 0.395 nan 8.250 nan 0.000 0.458 528 G N 0.364 109.157 108.800 -0.011 0.000 2.404 528 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 528 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 528 G C 1.445 176.353 174.900 0.015 0.000 1.189 528 G CA 0.771 45.861 45.100 -0.016 0.000 0.789 528 G HN 0.196 nan 8.290 nan 0.000 0.533 529 V N 1.047 120.976 119.914 0.025 0.000 2.358 529 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 529 V C 3.127 179.282 176.094 0.102 0.000 1.047 529 V CA 2.231 64.592 62.300 0.102 0.000 1.035 529 V CB -1.019 30.882 31.823 0.130 0.000 0.658 529 V HN 0.362 nan 8.190 nan 0.000 0.452 530 T N 0.268 114.861 114.554 0.065 0.000 2.685 530 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 530 T C 1.862 176.590 174.700 0.046 0.000 1.034 530 T CA 1.864 63.996 62.100 0.053 0.000 1.149 530 T CB -0.425 68.464 68.868 0.034 0.000 0.860 530 T HN 0.404 nan 8.240 nan 0.000 0.449 531 N N 0.528 119.250 118.700 0.037 0.000 2.457 531 N HA 0.084 4.824 4.740 -0.000 0.000 0.180 531 N C 1.677 177.207 175.510 0.035 0.000 1.050 531 N CA 0.456 53.518 53.050 0.020 0.000 0.906 531 N CB -0.023 38.467 38.487 0.006 0.000 0.968 531 N HN 0.407 nan 8.380 nan 0.000 0.445 532 L N -0.042 121.237 121.223 0.094 0.000 2.168 532 L HA -0.055 4.285 4.340 -0.000 0.000 0.203 532 L C 2.304 179.283 176.870 0.182 0.000 1.078 532 L CA 0.308 55.251 54.840 0.171 0.000 0.780 532 L CB -0.524 41.707 42.059 0.288 0.000 0.939 532 L HN 0.092 nan 8.230 nan 0.000 0.451 533 L N 0.601 121.912 121.223 0.147 0.000 2.051 533 L HA -0.252 4.088 4.340 -0.000 0.000 0.214 533 L C 2.269 179.192 176.870 0.089 0.000 1.076 533 L CA 1.887 56.796 54.840 0.115 0.000 0.758 533 L CB -0.376 41.735 42.059 0.087 0.000 0.890 533 L HN 0.081 nan 8.230 nan 0.000 0.433 534 I N -0.635 119.965 120.570 0.050 0.000 2.086 534 I HA -0.274 3.895 4.170 -0.000 0.000 0.233 534 I C 2.557 178.665 176.117 -0.016 0.000 1.060 534 I CA 1.497 62.800 61.300 0.005 0.000 1.326 534 I CB -0.684 37.302 38.000 -0.023 0.000 1.067 534 I HN 0.272 nan 8.210 nan 0.000 0.398 535 K N 0.677 121.031 120.400 -0.077 0.000 2.163 535 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 535 K C 1.869 178.302 176.600 -0.277 0.000 1.048 535 K CA 2.186 58.341 56.287 -0.219 0.000 0.928 535 K CB -0.248 32.052 32.500 -0.332 0.000 0.716 535 K HN 0.342 nan 8.250 nan 0.000 0.459 536 Y N -1.662 118.679 120.300 0.068 0.000 2.449 536 Y HA 0.192 4.742 4.550 -0.000 0.000 0.254 536 Y C 1.992 177.988 175.900 0.161 0.000 1.140 536 Y CA 0.592 58.751 58.100 0.098 0.000 1.272 536 Y CB 1.024 39.521 38.460 0.062 0.000 1.114 536 Y HN 0.213 nan 8.280 nan 0.000 0.525 537 G N -1.913 107.048 108.800 0.268 0.000 2.578 537 G HA2 0.102 4.062 3.960 -0.000 0.000 0.184 537 G HA3 0.102 4.062 3.960 -0.000 0.000 0.184 537 G C 1.188 176.314 174.900 0.377 0.000 1.289 537 G CA 0.077 45.363 45.100 0.311 0.000 0.847 537 G HN 0.226 nan 8.290 nan 0.000 0.880 538 I N 0.453 121.100 120.570 0.128 0.000 2.927 538 I HA 0.191 4.361 4.170 -0.000 0.000 0.268 538 I C 1.117 177.111 176.117 -0.204 0.000 1.153 538 I CA 0.093 61.359 61.300 -0.057 0.000 1.459 538 I CB 0.427 38.383 38.000 -0.074 0.000 1.149 538 I HN 0.093 nan 8.210 nan 0.000 0.443 539 E N 2.477 122.608 120.200 -0.116 0.000 2.392 539 E HA 0.192 4.542 4.350 -0.000 0.000 0.264 539 E C -0.502 176.003 176.600 -0.158 0.000 1.024 539 E CA -0.011 56.298 56.400 -0.152 0.000 0.903 539 E CB 0.706 30.339 29.700 -0.113 0.000 0.963 539 E HN 0.180 nan 8.360 nan 0.000 0.432 540 R N 2.566 122.957 120.500 -0.182 0.000 2.808 540 R HA 0.526 4.866 4.340 -0.000 0.000 0.272 540 R C -0.957 175.271 176.300 -0.120 0.000 0.995 540 R CA -0.845 55.156 56.100 -0.165 0.000 0.917 540 R CB 2.019 32.201 30.300 -0.197 0.000 1.217 540 R HN 0.373 nan 8.270 nan 0.000 0.471 541 K N 1.154 121.494 120.400 -0.099 0.000 2.502 541 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 541 K C -2.707 173.858 176.600 -0.058 0.000 0.938 541 K CA -2.039 54.205 56.287 -0.072 0.000 0.819 541 K CB 2.594 35.059 32.500 -0.059 0.000 1.333 541 K HN 0.342 nan 8.250 nan 0.000 0.434 542 P HA -0.003 nan 4.420 nan 0.000 0.268 542 P C -1.003 176.285 177.300 -0.020 0.000 1.282 542 P CA 0.142 63.225 63.100 -0.029 0.000 0.880 542 P CB 0.253 31.941 31.700 -0.020 0.000 0.971 543 D N 2.427 122.815 120.400 -0.019 0.000 2.358 543 D HA 0.055 4.695 4.640 -0.000 0.000 0.244 543 D C 1.556 177.858 176.300 0.003 0.000 1.163 543 D CA -0.317 53.677 54.000 -0.010 0.000 0.945 543 D CB 1.074 41.866 40.800 -0.012 0.000 1.152 543 D HN 0.182 nan 8.370 nan 0.000 0.451 544 S N 0.550 116.255 115.700 0.008 0.000 2.354 544 S HA -0.238 4.231 4.470 -0.000 0.000 0.219 544 S C 1.783 176.399 174.600 0.027 0.000 1.035 544 S CA 1.935 60.145 58.200 0.018 0.000 1.037 544 S CB -1.033 62.178 63.200 0.018 0.000 0.956 544 S HN 0.732 nan 8.310 nan 0.000 0.428 545 T N -2.130 112.440 114.554 0.026 0.000 3.010 545 T HA 0.377 4.727 4.350 -0.000 0.000 0.257 545 T C 0.990 175.714 174.700 0.040 0.000 1.020 545 T CA -0.418 61.703 62.100 0.033 0.000 0.938 545 T CB -0.087 68.797 68.868 0.027 0.000 1.049 545 T HN 0.350 nan 8.240 nan 0.000 0.522 546 K N 1.536 121.954 120.400 0.031 0.000 2.437 546 K HA 0.449 4.769 4.320 -0.000 0.000 0.198 546 K C 1.403 178.030 176.600 0.045 0.000 1.024 546 K CA 0.092 56.403 56.287 0.040 0.000 1.148 546 K CB 0.136 32.643 32.500 0.010 0.000 0.860 546 K HN 0.538 nan 8.250 nan 0.000 0.515 547 G N 1.152 109.970 108.800 0.031 0.000 2.575 547 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 547 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 547 G C -0.319 174.574 174.900 -0.012 0.000 1.264 547 G CA -0.372 44.732 45.100 0.007 0.000 0.935 547 G HN 0.198 nan 8.290 nan 0.000 0.568 548 T N 1.986 116.523 114.554 -0.028 0.000 2.747 548 T HA 0.562 4.912 4.350 -0.000 0.000 0.301 548 T C 0.030 174.691 174.700 -0.066 0.000 0.952 548 T CA 0.580 62.652 62.100 -0.046 0.000 0.983 548 T CB 0.309 69.148 68.868 -0.048 0.000 0.930 548 T HN 1.196 nan 8.240 nan 0.000 0.494 549 L N 1.073 122.241 121.223 -0.091 0.000 2.397 549 L HA 0.896 5.235 4.340 -0.000 0.000 0.251 549 L C 0.295 177.051 176.870 -0.189 0.000 1.064 549 L CA -1.423 53.327 54.840 -0.150 0.000 0.859 549 L CB 0.558 42.520 42.059 -0.162 0.000 1.468 549 L HN 0.464 nan 8.230 nan 0.000 0.411 550 S N -0.935 114.579 115.700 -0.311 0.000 2.666 550 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 550 S C 0.428 174.871 174.600 -0.263 0.000 1.149 550 S CA -0.422 57.592 58.200 -0.310 0.000 1.020 550 S CB 0.635 63.543 63.200 -0.486 0.000 1.127 550 S HN 0.669 nan 8.310 nan 0.000 0.537 551 N N 0.705 119.325 118.700 -0.132 0.000 2.251 551 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 551 N C 1.831 177.362 175.510 0.035 0.000 1.019 551 N CA 1.416 54.457 53.050 -0.015 0.000 0.862 551 N CB -0.374 38.169 38.487 0.094 0.000 0.992 551 N HN 0.892 nan 8.380 nan 0.000 0.429 552 W N 1.771 123.101 121.300 0.050 0.000 2.363 552 W HA -0.079 4.581 4.660 -0.000 0.000 0.296 552 W C 1.379 177.912 176.519 0.023 0.000 1.212 552 W CA 0.379 57.748 57.345 0.041 0.000 1.260 552 W CB -1.012 28.477 29.460 0.049 0.000 1.131 552 W HN 0.091 nan 8.180 nan 0.000 0.530 553 Q N 1.179 120.614 119.800 -0.609 0.000 2.084 553 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 553 Q C 2.363 178.227 176.000 -0.226 0.000 0.978 553 Q CA 1.950 57.395 55.803 -0.597 0.000 0.844 553 Q CB -0.293 27.935 28.738 -0.851 0.000 0.898 553 Q HN 0.330 nan 8.270 nan 0.000 0.426 554 K N 0.497 120.797 120.400 -0.167 0.000 2.063 554 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 554 K C 2.162 178.751 176.600 -0.019 0.000 1.048 554 K CA 1.527 57.769 56.287 -0.075 0.000 0.928 554 K CB -0.010 32.463 32.500 -0.046 0.000 0.713 554 K HN 0.263 nan 8.250 nan 0.000 0.442 555 Q N 0.141 119.956 119.800 0.026 0.000 1.967 555 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 555 Q C 2.175 178.210 176.000 0.059 0.000 0.985 555 Q CA 1.803 57.643 55.803 0.061 0.000 0.839 555 Q CB -0.241 28.561 28.738 0.107 0.000 0.906 555 Q HN 0.211 nan 8.270 nan 0.000 0.423 556 M N 0.729 120.382 119.600 0.088 0.000 2.146 556 M HA -0.223 4.257 4.480 -0.000 0.000 0.256 556 M C 1.772 178.079 176.300 0.011 0.000 1.075 556 M CA 1.453 56.800 55.300 0.079 0.000 1.082 556 M CB -0.415 32.267 32.600 0.136 0.000 1.355 556 M HN 0.202 nan 8.290 nan 0.000 0.402 557 L N 0.488 121.697 121.223 -0.023 0.000 1.970 557 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 557 L C 2.046 178.912 176.870 -0.008 0.000 1.071 557 L CA 2.305 57.121 54.840 -0.040 0.000 0.751 557 L CB -1.099 40.927 42.059 -0.055 0.000 0.889 557 L HN 0.396 nan 8.230 nan 0.000 0.432 558 D N -1.004 119.399 120.400 0.005 0.000 2.149 558 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 558 D C 2.224 178.537 176.300 0.022 0.000 0.990 558 D CA 0.907 54.915 54.000 0.013 0.000 0.839 558 D CB -0.149 40.664 40.800 0.021 0.000 0.948 558 D HN 0.303 nan 8.370 nan 0.000 0.460 559 R N 0.586 121.112 120.500 0.042 0.000 2.081 559 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 559 R C 2.700 179.044 176.300 0.074 0.000 1.131 559 R CA 0.348 56.489 56.100 0.068 0.000 0.960 559 R CB -1.052 29.303 30.300 0.092 0.000 0.856 559 R HN 0.311 nan 8.270 nan 0.000 0.436 560 L N 1.227 122.488 121.223 0.062 0.000 2.012 560 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 560 L C 2.108 179.089 176.870 0.185 0.000 1.073 560 L CA 1.344 56.258 54.840 0.124 0.000 0.748 560 L CB -0.544 41.496 42.059 -0.031 0.000 0.891 560 L HN 0.212 nan 8.230 nan 0.000 0.431 561 N N -0.236 118.506 118.700 0.071 0.000 2.244 561 N HA -0.165 4.574 4.740 -0.000 0.000 0.183 561 N C 1.691 177.170 175.510 -0.052 0.000 1.016 561 N CA 1.119 54.187 53.050 0.030 0.000 0.866 561 N CB -0.108 38.387 38.487 0.014 0.000 0.980 561 N HN 0.477 nan 8.380 nan 0.000 0.430 562 E N 1.360 121.488 120.200 -0.119 0.000 2.017 562 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 562 E C 2.131 178.315 176.600 -0.693 0.000 0.997 562 E CA 1.172 57.338 56.400 -0.390 0.000 0.804 562 E CB -0.175 29.354 29.700 -0.285 0.000 0.757 562 E HN 0.299 nan 8.360 nan 0.000 0.448 563 A N 1.300 123.939 122.820 -0.300 0.000 1.896 563 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 563 A C 2.587 180.169 177.584 -0.003 0.000 1.206 563 A CA 2.518 54.536 52.037 -0.032 0.000 0.647 563 A CB -1.336 17.842 19.000 0.297 0.000 0.828 563 A HN 0.284 nan 8.150 nan 0.000 0.455 564 V N -2.710 117.205 119.914 0.001 0.000 2.759 564 V HA -0.126 3.993 4.120 -0.000 0.000 0.256 564 V C 1.851 177.995 176.094 0.084 0.000 1.080 564 V CA 2.265 64.559 62.300 -0.009 0.000 1.101 564 V CB -0.740 30.862 31.823 -0.368 0.000 0.698 564 V HN 0.524 nan 8.190 nan 0.000 0.477 565 K N -0.582 119.806 120.400 -0.020 0.000 2.228 565 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 565 K C 2.006 178.660 176.600 0.090 0.000 1.051 565 K CA 1.511 57.809 56.287 0.020 0.000 0.960 565 K CB -0.312 32.147 32.500 -0.068 0.000 0.743 565 K HN 0.630 nan 8.250 nan 0.000 0.458 566 Y N 0.806 121.168 120.300 0.104 0.000 2.352 566 Y HA -0.192 4.358 4.550 -0.000 0.000 0.292 566 Y C 2.672 178.622 175.900 0.083 0.000 1.136 566 Y CA 1.016 59.166 58.100 0.083 0.000 1.227 566 Y CB -0.145 38.365 38.460 0.084 0.000 0.991 566 Y HN 0.210 nan 8.280 nan 0.000 0.545 567 T N -4.243 110.456 114.554 0.243 0.000 3.081 567 T HA 0.335 4.685 4.350 -0.000 0.000 0.255 567 T C 1.637 176.426 174.700 0.149 0.000 1.113 567 T CA 0.730 62.937 62.100 0.179 0.000 1.082 567 T CB 0.374 69.351 68.868 0.181 0.000 0.939 567 T HN 0.461 nan 8.240 nan 0.000 0.506 568 G N 0.184 109.080 108.800 0.160 0.000 2.296 568 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.188 568 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.188 568 G C -0.161 174.817 174.900 0.131 0.000 1.000 568 G CA -0.253 44.918 45.100 0.119 0.000 0.672 568 G HN 0.585 nan 8.290 nan 0.000 0.483 569 Y N 3.624 123.972 120.300 0.080 0.000 2.770 569 Y HA 0.332 4.882 4.550 -0.000 0.000 0.342 569 Y C 1.728 177.631 175.900 0.005 0.000 1.221 569 Y CA 1.272 59.404 58.100 0.053 0.000 1.560 569 Y CB 0.662 39.137 38.460 0.025 0.000 1.213 569 Y HN 0.228 nan 8.280 nan 0.000 0.525 570 T N 0.576 114.832 114.554 -0.497 0.000 3.069 570 T HA 0.183 4.533 4.350 -0.000 0.000 0.252 570 T C 1.717 176.039 174.700 -0.630 0.000 1.053 570 T CA 0.260 62.095 62.100 -0.441 0.000 0.964 570 T CB 0.152 68.894 68.868 -0.211 0.000 1.005 570 T HN 0.708 nan 8.240 nan 0.000 0.532 571 G N 0.829 108.844 108.800 -1.309 0.000 2.511 571 G HA2 0.459 4.419 3.960 -0.000 0.000 0.217 571 G HA3 0.459 4.419 3.960 -0.000 0.000 0.217 571 G C 0.944 175.575 174.900 -0.448 0.000 1.133 571 G CA 0.284 44.903 45.100 -0.802 0.000 0.792 571 G HN 1.003 nan 8.290 nan 0.000 0.539 572 G N -0.193 108.309 108.800 -0.497 0.000 2.348 572 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.199 572 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.199 572 G C -1.343 173.672 174.900 0.192 0.000 1.235 572 G CA -0.149 44.905 45.100 -0.076 0.000 1.264 572 G HN 0.189 nan 8.290 nan 0.000 0.543 573 D N 0.222 120.707 120.400 0.140 0.000 2.304 573 D HA 0.431 5.071 4.640 -0.000 0.000 0.247 573 D C 0.861 177.189 176.300 0.046 0.000 1.089 573 D CA 0.238 54.297 54.000 0.099 0.000 0.910 573 D CB 2.266 43.083 40.800 0.027 0.000 1.199 573 D HN 0.387 nan 8.370 nan 0.000 0.426 574 V N 1.742 121.575 119.914 -0.135 0.000 3.570 574 V HA 0.044 4.163 4.120 -0.000 0.000 0.257 574 V C -0.013 175.942 176.094 -0.232 0.000 1.272 574 V CA 0.507 62.542 62.300 -0.442 0.000 1.079 574 V CB 0.831 32.145 31.823 -0.848 0.000 0.829 574 V HN 0.261 nan 8.190 nan 0.000 0.454 575 V N 2.302 122.179 119.914 -0.062 0.000 2.409 575 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 575 V C -0.016 176.040 176.094 -0.065 0.000 1.020 575 V CA -0.486 61.805 62.300 -0.016 0.000 0.848 575 V CB 1.605 33.456 31.823 0.047 0.000 0.990 575 V HN 0.452 nan 8.190 nan 0.000 0.430 576 N N 3.463 122.088 118.700 -0.125 0.000 2.197 576 N HA 0.182 4.922 4.740 -0.000 0.000 0.228 576 N C -0.348 175.149 175.510 -0.021 0.000 1.212 576 N CA -0.053 52.960 53.050 -0.061 0.000 0.883 576 N CB 0.777 39.263 38.487 -0.002 0.000 1.107 576 N HN 1.002 nan 8.380 nan 0.000 0.519 577 H N -3.608 115.452 119.070 -0.016 0.000 3.043 577 H HA 0.471 5.027 4.556 -0.000 0.000 0.317 577 H C 0.417 175.704 175.328 -0.067 0.000 1.321 577 H CA -0.839 55.187 56.048 -0.037 0.000 1.243 577 H CB -0.039 29.706 29.762 -0.028 0.000 1.924 577 H HN -0.046 nan 8.280 nan 0.000 0.527 578 G N 0.544 109.416 108.800 0.120 0.000 3.515 578 G HA2 0.207 4.167 3.960 -0.000 0.000 0.293 578 G HA3 0.207 4.167 3.960 -0.000 0.000 0.293 578 G C 0.408 175.361 174.900 0.088 0.000 1.296 578 G CA 0.381 45.488 45.100 0.013 0.000 0.980 578 G HN 1.166 nan 8.290 nan 0.000 0.661 579 T N -3.110 111.407 114.554 -0.061 0.000 2.810 579 T HA 0.401 4.750 4.350 -0.000 0.000 0.277 579 T C 1.194 175.837 174.700 -0.095 0.000 0.973 579 T CA 0.473 62.508 62.100 -0.107 0.000 0.949 579 T CB 1.547 70.257 68.868 -0.264 0.000 1.075 579 T HN 0.545 nan 8.240 nan 0.000 0.537 580 E N -0.281 119.823 120.200 -0.161 0.000 2.216 580 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 580 E C 2.007 178.465 176.600 -0.237 0.000 0.988 580 E CA 0.897 57.235 56.400 -0.105 0.000 0.834 580 E CB -0.391 29.295 29.700 -0.024 0.000 0.772 580 E HN 0.570 nan 8.360 nan 0.000 0.479 581 Q N 0.406 119.942 119.800 -0.440 0.000 2.561 581 Q HA -0.100 4.240 4.340 -0.000 0.000 0.217 581 Q C 0.319 176.153 176.000 -0.277 0.000 0.980 581 Q CA 0.960 56.457 55.803 -0.510 0.000 0.927 581 Q CB 0.151 28.404 28.738 -0.807 0.000 0.980 581 Q HN 0.449 nan 8.270 nan 0.000 0.525 582 D N -0.454 119.849 120.400 -0.163 0.000 2.469 582 D HA -0.003 4.636 4.640 -0.000 0.000 0.213 582 D C -0.079 176.177 176.300 -0.074 0.000 1.135 582 D CA -0.068 53.887 54.000 -0.075 0.000 0.834 582 D CB 0.143 40.921 40.800 -0.037 0.000 1.009 582 D HN 0.119 nan 8.370 nan 0.000 0.507 583 N N 1.750 120.402 118.700 -0.081 0.000 3.124 583 N HA 0.010 4.750 4.740 -0.000 0.000 0.284 583 N C 0.801 176.300 175.510 -0.018 0.000 1.209 583 N CA 0.160 53.190 53.050 -0.033 0.000 1.149 583 N CB 0.188 38.666 38.487 -0.015 0.000 1.434 583 N HN -0.001 nan 8.380 nan 0.000 0.529 584 E N 0.484 120.661 120.200 -0.038 0.000 2.285 584 E HA -0.085 4.264 4.350 -0.000 0.000 0.194 584 E C 0.795 177.350 176.600 -0.075 0.000 0.997 584 E CA 0.688 57.057 56.400 -0.051 0.000 0.845 584 E CB 0.287 29.951 29.700 -0.060 0.000 0.782 584 E HN 0.661 nan 8.360 nan 0.000 0.491 585 E N -0.233 119.911 120.200 -0.095 0.000 2.122 585 E HA 0.000 4.350 4.350 -0.000 0.000 0.190 585 E C -0.122 176.067 176.600 -0.684 0.000 0.977 585 E CA 0.553 56.743 56.400 -0.350 0.000 0.820 585 E CB 0.343 29.861 29.700 -0.304 0.000 0.770 585 E HN 0.125 nan 8.360 nan 0.000 0.462 586 F N 1.115 121.083 119.950 0.031 0.000 2.584 586 F HA 0.265 4.792 4.527 -0.000 0.000 0.328 586 F C -2.389 173.436 175.800 0.041 0.000 1.407 586 F CA -2.259 55.764 58.000 0.039 0.000 1.145 586 F CB 1.209 40.234 39.000 0.042 0.000 1.440 586 F HN -0.192 nan 8.300 nan 0.000 0.580 587 P HA 0.067 nan 4.420 nan 0.000 0.271 587 P C -0.354 177.026 177.300 0.134 0.000 1.220 587 P CA 0.076 63.271 63.100 0.157 0.000 0.768 587 P CB 1.297 33.117 31.700 0.199 0.000 0.848 588 E N 2.660 122.944 120.200 0.140 0.000 2.197 588 E HA 0.182 4.532 4.350 -0.000 0.000 0.281 588 E C 0.075 176.704 176.600 0.048 0.000 0.995 588 E CA -0.505 55.952 56.400 0.094 0.000 0.808 588 E CB 1.496 31.269 29.700 0.123 0.000 1.093 588 E HN 0.333 nan 8.360 nan 0.000 0.394 589 K N 4.291 124.623 120.400 -0.112 0.000 2.357 589 K HA 0.132 4.452 4.320 -0.000 0.000 0.251 589 K C -0.992 175.490 176.600 -0.197 0.000 1.069 589 K CA -0.439 55.612 56.287 -0.393 0.000 0.994 589 K CB 0.234 32.309 32.500 -0.708 0.000 1.411 589 K HN 0.351 nan 8.250 nan 0.000 0.450 590 D N 2.422 122.840 120.400 0.031 0.000 2.313 590 D HA 0.076 4.716 4.640 -0.000 0.000 0.247 590 D C 0.895 177.281 176.300 0.143 0.000 1.094 590 D CA -0.384 53.668 54.000 0.086 0.000 0.925 590 D CB 1.140 42.014 40.800 0.123 0.000 1.188 590 D HN 0.392 nan 8.370 nan 0.000 0.430 591 N N 0.697 119.452 118.700 0.092 0.000 2.132 591 N HA -0.079 4.661 4.740 -0.000 0.000 0.187 591 N C -0.064 175.498 175.510 0.087 0.000 1.038 591 N CA 0.826 53.941 53.050 0.110 0.000 0.846 591 N CB 0.142 38.666 38.487 0.062 0.000 1.012 591 N HN 0.490 nan 8.380 nan 0.000 0.429 592 E N 0.782 121.009 120.200 0.046 0.000 2.115 592 E HA 0.269 4.619 4.350 -0.000 0.000 0.282 592 E C -0.425 176.172 176.600 -0.005 0.000 0.987 592 E CA -0.314 56.095 56.400 0.015 0.000 0.797 592 E CB 1.402 31.112 29.700 0.016 0.000 1.086 592 E HN 0.078 nan 8.360 nan 0.000 0.397 593 I N 3.258 123.788 120.570 -0.068 0.000 2.437 593 I HA 0.256 4.426 4.170 -0.000 0.000 0.298 593 I C -0.425 175.697 176.117 0.008 0.000 0.984 593 I CA -0.743 60.493 61.300 -0.108 0.000 1.214 593 I CB 0.775 38.568 38.000 -0.345 0.000 1.365 593 I HN 0.490 nan 8.210 nan 0.000 0.469 594 F N 7.398 127.306 119.950 -0.069 0.000 2.388 594 F HA 0.577 5.104 4.527 -0.000 0.000 0.358 594 F C -0.400 175.400 175.800 0.001 0.000 1.122 594 F CA -0.653 57.312 58.000 -0.059 0.000 1.056 594 F CB 0.609 39.575 39.000 -0.056 0.000 1.155 594 F HN 0.212 nan 8.300 nan 0.000 0.461 595 I N 7.283 127.560 120.570 -0.489 0.000 2.441 595 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 595 I C -0.687 175.160 176.117 -0.449 0.000 0.994 595 I CA -0.813 60.267 61.300 -0.366 0.000 1.144 595 I CB 2.089 39.885 38.000 -0.341 0.000 1.314 595 I HN 0.413 nan 8.210 nan 0.000 0.445 596 I N 5.346 125.815 120.570 -0.168 0.000 2.420 596 I HA 0.218 4.388 4.170 -0.000 0.000 0.282 596 I C -0.609 175.539 176.117 0.051 0.000 1.019 596 I CA -0.754 60.549 61.300 0.006 0.000 1.130 596 I CB 1.283 39.363 38.000 0.134 0.000 1.262 596 I HN 0.624 nan 8.210 nan 0.000 0.454 597 N N 7.867 126.582 118.700 0.024 0.000 2.483 597 N HA 0.284 5.024 4.740 -0.000 0.000 0.269 597 N C -1.882 173.461 175.510 -0.278 0.000 1.209 597 N CA -2.129 50.767 53.050 -0.257 0.000 0.969 597 N CB 0.055 38.460 38.487 -0.137 0.000 1.173 597 N HN 0.258 nan 8.380 nan 0.000 0.475 598 P HA -0.157 nan 4.420 nan 0.000 0.227 598 P C 0.221 177.458 177.300 -0.105 0.000 1.145 598 P CA 1.164 64.128 63.100 -0.225 0.000 0.769 598 P CB 0.362 31.931 31.700 -0.219 0.000 0.769 599 E N -0.442 119.696 120.200 -0.104 0.000 2.122 599 E HA 0.125 4.475 4.350 -0.000 0.000 0.190 599 E C 1.743 178.322 176.600 -0.035 0.000 0.977 599 E CA 1.294 57.666 56.400 -0.047 0.000 0.820 599 E CB -0.778 28.903 29.700 -0.032 0.000 0.770 599 E HN 0.327 nan 8.360 nan 0.000 0.462 600 G N 0.479 109.263 108.800 -0.028 0.000 2.159 600 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.170 600 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.170 600 G C -0.105 174.731 174.900 -0.107 0.000 1.007 600 G CA -0.057 45.033 45.100 -0.017 0.000 0.672 600 G HN 0.234 nan 8.290 nan 0.000 0.507 601 E N -0.516 119.652 120.200 -0.053 0.000 2.314 601 E HA 0.628 4.978 4.350 -0.000 0.000 0.262 601 E C -0.433 176.253 176.600 0.144 0.000 1.093 601 E CA -0.533 55.821 56.400 -0.076 0.000 0.908 601 E CB 0.945 30.645 29.700 -0.001 0.000 1.091 601 E HN 0.251 nan 8.360 nan 0.000 0.425 602 F N 2.097 122.021 119.950 -0.044 0.000 2.444 602 F HA 0.416 4.943 4.527 -0.000 0.000 0.342 602 F C 0.044 175.775 175.800 -0.116 0.000 1.121 602 F CA -1.072 56.849 58.000 -0.132 0.000 0.997 602 F CB 1.003 40.029 39.000 0.044 0.000 1.130 602 F HN 0.065 nan 8.300 nan 0.000 0.454 603 I N 4.645 125.168 120.570 -0.079 0.000 2.608 603 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 603 I C -1.110 174.907 176.117 -0.167 0.000 1.049 603 I CA -1.023 60.209 61.300 -0.113 0.000 1.063 603 I CB 2.275 40.125 38.000 -0.249 0.000 1.248 603 I HN 0.540 nan 8.210 nan 0.000 0.424 604 L N 5.178 126.360 121.223 -0.067 0.000 2.427 604 L HA 0.395 4.735 4.340 -0.000 0.000 0.264 604 L C 0.382 177.207 176.870 -0.075 0.000 0.989 604 L CA -0.107 54.721 54.840 -0.018 0.000 0.865 604 L CB 1.411 43.534 42.059 0.106 0.000 1.209 604 L HN 0.865 nan 8.230 nan 0.000 0.430 605 T N 0.216 114.677 114.554 -0.155 0.000 2.946 605 T HA 0.101 4.451 4.350 -0.000 0.000 0.311 605 T C 0.963 175.633 174.700 -0.050 0.000 1.063 605 T CA -0.333 61.691 62.100 -0.126 0.000 1.139 605 T CB 0.897 69.663 68.868 -0.170 0.000 0.994 605 T HN 0.606 nan 8.240 nan 0.000 0.547 606 K N 1.859 122.245 120.400 -0.024 0.000 2.211 606 K HA 0.050 4.369 4.320 -0.000 0.000 0.201 606 K C 0.887 177.498 176.600 0.018 0.000 1.052 606 K CA 0.636 56.923 56.287 0.001 0.000 0.973 606 K CB -0.080 32.424 32.500 0.007 0.000 0.766 606 K HN 0.909 nan 8.250 nan 0.000 0.466 607 N N -1.882 116.832 118.700 0.022 0.000 2.484 607 N HA -0.060 4.680 4.740 -0.000 0.000 0.269 607 N C 0.228 175.800 175.510 0.105 0.000 1.237 607 N CA -0.656 52.437 53.050 0.072 0.000 0.838 607 N CB 0.310 38.835 38.487 0.064 0.000 1.593 607 N HN -0.010 nan 8.380 nan 0.000 0.485 608 W N 1.715 122.988 121.300 -0.045 0.000 2.280 608 W HA -0.322 4.338 4.660 -0.000 0.000 0.332 608 W C 0.941 177.422 176.519 -0.064 0.000 1.300 608 W CA 2.672 59.994 57.345 -0.038 0.000 1.274 608 W CB 0.052 29.497 29.460 -0.025 0.000 1.141 608 W HN 0.739 nan 8.180 nan 0.000 0.474 609 E N -0.235 120.016 120.200 0.084 0.000 2.097 609 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 609 E C 2.157 178.653 176.600 -0.172 0.000 1.000 609 E CA 2.269 58.620 56.400 -0.082 0.000 0.804 609 E CB -0.928 28.765 29.700 -0.012 0.000 0.740 609 E HN 0.355 nan 8.360 nan 0.000 0.454 610 M N -0.131 119.409 119.600 -0.100 0.000 2.099 610 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 610 M C 1.778 178.000 176.300 -0.131 0.000 1.067 610 M CA 1.656 56.901 55.300 -0.091 0.000 1.124 610 M CB -0.137 32.440 32.600 -0.039 0.000 1.353 610 M HN 0.073 nan 8.290 nan 0.000 0.410 611 T N 0.251 114.692 114.554 -0.188 0.000 2.778 611 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 611 T C 1.552 176.090 174.700 -0.270 0.000 1.050 611 T CA 1.449 63.414 62.100 -0.225 0.000 1.137 611 T CB -0.872 67.788 68.868 -0.347 0.000 0.860 611 T HN 0.708 nan 8.240 nan 0.000 0.468 612 G N 1.487 109.985 108.800 -0.505 0.000 2.402 612 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 612 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 612 G C 1.761 176.387 174.900 -0.455 0.000 1.162 612 G CA 0.137 44.785 45.100 -0.754 0.000 0.777 612 G HN 0.374 nan 8.290 nan 0.000 0.539 613 R N -0.504 119.822 120.500 -0.290 0.000 2.070 613 R HA -0.032 4.307 4.340 -0.000 0.000 0.233 613 R C 2.298 178.510 176.300 -0.146 0.000 1.137 613 R CA 1.109 57.092 56.100 -0.195 0.000 0.945 613 R CB -1.013 29.213 30.300 -0.124 0.000 0.845 613 R HN 0.420 nan 8.270 nan 0.000 0.430 614 F N 2.026 121.855 119.950 -0.202 0.000 2.065 614 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 614 F C 2.326 177.993 175.800 -0.221 0.000 1.112 614 F CA 1.591 59.488 58.000 -0.172 0.000 1.212 614 F CB -0.283 38.629 39.000 -0.147 0.000 0.975 614 F HN -0.106 nan 8.300 nan 0.000 0.476 615 I N 0.101 120.659 120.570 -0.021 0.000 2.264 615 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 615 I C 2.438 178.375 176.117 -0.301 0.000 1.111 615 I CA 1.947 63.132 61.300 -0.192 0.000 1.382 615 I CB -0.784 37.131 38.000 -0.141 0.000 1.060 615 I HN 0.387 nan 8.210 nan 0.000 0.418 616 E N 1.871 121.912 120.200 -0.264 0.000 2.015 616 E HA -0.293 4.057 4.350 -0.000 0.000 0.191 616 E C 2.289 178.766 176.600 -0.205 0.000 0.991 616 E CA 1.460 57.729 56.400 -0.219 0.000 0.802 616 E CB -0.089 29.479 29.700 -0.220 0.000 0.759 616 E HN 0.317 nan 8.360 nan 0.000 0.447 617 K N 0.044 120.300 120.400 -0.239 0.000 2.097 617 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 617 K C 1.227 177.675 176.600 -0.254 0.000 1.049 617 K CA 1.795 57.950 56.287 -0.221 0.000 0.933 617 K CB -0.037 32.331 32.500 -0.220 0.000 0.717 617 K HN 0.217 nan 8.250 nan 0.000 0.442 618 N N -0.787 117.655 118.700 -0.430 0.000 2.205 618 N HA 0.162 4.902 4.740 -0.000 0.000 0.201 618 N C 0.859 176.157 175.510 -0.352 0.000 1.128 618 N CA 0.033 52.842 53.050 -0.401 0.000 0.867 618 N CB 0.737 38.803 38.487 -0.701 0.000 0.996 618 N HN 0.156 nan 8.380 nan 0.000 0.503 619 I N -1.052 119.316 120.570 -0.336 0.000 3.694 619 I HA -0.065 4.105 4.170 -0.000 0.000 0.259 619 I C 1.940 178.064 176.117 0.012 0.000 1.070 619 I CA 0.286 61.448 61.300 -0.229 0.000 1.833 619 I CB -0.190 37.523 38.000 -0.478 0.000 1.648 619 I HN -0.149 nan 8.210 nan 0.000 0.431 620 T N 0.457 114.958 114.554 -0.088 0.000 3.139 620 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 620 T C 1.171 175.893 174.700 0.037 0.000 1.164 620 T CA 1.577 63.688 62.100 0.018 0.000 1.075 620 T CB -0.439 68.425 68.868 -0.008 0.000 0.904 620 T HN 0.543 nan 8.240 nan 0.000 0.540 621 G N -0.174 108.630 108.800 0.006 0.000 3.596 621 G HA2 0.312 4.272 3.960 -0.000 0.000 0.274 621 G HA3 0.312 4.272 3.960 -0.000 0.000 0.274 621 G C 0.419 175.336 174.900 0.028 0.000 1.007 621 G CA -0.379 44.726 45.100 0.008 0.000 0.825 621 G HN 0.326 nan 8.290 nan 0.000 0.508 622 K N 1.956 122.406 120.400 0.083 0.000 3.271 622 K HA 0.224 4.544 4.320 -0.000 0.000 0.192 622 K C -0.327 176.284 176.600 0.018 0.000 1.108 622 K CA -0.474 55.872 56.287 0.098 0.000 0.902 622 K CB 0.196 32.819 32.500 0.205 0.000 0.889 622 K HN 0.106 nan 8.250 nan 0.000 0.520 623 D N 0.800 121.186 120.400 -0.023 0.000 2.697 623 D HA -0.277 4.363 4.640 -0.000 0.000 0.238 623 D C -0.801 175.352 176.300 -0.244 0.000 1.152 623 D CA 1.234 55.157 54.000 -0.128 0.000 0.666 623 D CB -1.071 39.600 40.800 -0.214 0.000 1.037 623 D HN 0.343 nan 8.370 nan 0.000 0.423 624 Y N -0.967 119.373 120.300 0.068 0.000 2.524 624 Y HA 0.398 4.948 4.550 -0.000 0.000 0.347 624 Y C 0.260 176.224 175.900 0.105 0.000 1.005 624 Y CA -1.405 56.750 58.100 0.092 0.000 1.025 624 Y CB 1.440 39.994 38.460 0.157 0.000 1.275 624 Y HN 0.014 nan 8.280 nan 0.000 0.460 625 L N 4.036 125.407 121.223 0.248 0.000 2.360 625 L HA 0.298 4.638 4.340 -0.000 0.000 0.276 625 L C -1.550 175.504 176.870 0.307 0.000 1.121 625 L CA -0.082 54.871 54.840 0.188 0.000 0.845 625 L CB -0.371 41.698 42.059 0.017 0.000 1.143 625 L HN 0.630 nan 8.230 nan 0.000 0.452 626 Y N 5.315 125.733 120.300 0.196 0.000 2.480 626 Y HA 0.497 5.047 4.550 -0.000 0.000 0.329 626 Y C -1.589 174.435 175.900 0.206 0.000 1.127 626 Y CA -1.001 57.202 58.100 0.171 0.000 1.037 626 Y CB 1.349 39.885 38.460 0.127 0.000 1.320 626 Y HN 0.608 nan 8.280 nan 0.000 0.446 627 Y N 4.586 124.772 120.300 -0.189 0.000 2.457 627 Y HA 0.737 5.286 4.550 -0.000 0.000 0.343 627 Y C -1.724 174.031 175.900 -0.242 0.000 0.994 627 Y CA -1.931 56.096 58.100 -0.122 0.000 1.031 627 Y CB 0.926 39.274 38.460 -0.187 0.000 1.246 627 Y HN 0.469 nan 8.280 nan 0.000 0.449 628 F N 0.640 120.538 119.950 -0.087 0.000 2.422 628 F HA 0.532 5.059 4.527 -0.000 0.000 0.333 628 F C 0.082 175.553 175.800 -0.547 0.000 1.095 628 F CA -1.885 55.856 58.000 -0.432 0.000 1.038 628 F CB 0.844 39.503 39.000 -0.568 0.000 1.156 628 F HN 0.763 nan 8.300 nan 0.000 0.483 629 N N 2.600 120.919 118.700 -0.634 0.000 2.030 629 N HA -0.131 4.608 4.740 -0.000 0.000 0.292 629 N C 0.915 176.210 175.510 -0.357 0.000 1.315 629 N CA 0.274 52.890 53.050 -0.724 0.000 0.810 629 N CB 0.492 38.153 38.487 -1.377 0.000 1.048 629 N HN 0.697 nan 8.380 nan 0.000 0.492 630 R N 1.511 121.906 120.500 -0.175 0.000 2.293 630 R HA -0.076 4.264 4.340 -0.000 0.000 0.219 630 R C 1.240 177.561 176.300 0.036 0.000 1.091 630 R CA 0.903 56.973 56.100 -0.049 0.000 1.004 630 R CB 0.048 30.307 30.300 -0.068 0.000 0.865 630 R HN 0.494 nan 8.270 nan 0.000 0.469 631 S N -0.420 115.278 115.700 -0.003 0.000 2.446 631 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 631 S C 0.318 175.071 174.600 0.254 0.000 1.016 631 S CA -0.011 58.248 58.200 0.099 0.000 0.943 631 S CB 0.031 63.275 63.200 0.074 0.000 0.786 631 S HN 0.274 nan 8.310 nan 0.000 0.508 632 Y N 2.567 122.928 120.300 0.101 0.000 2.890 632 Y HA -0.125 4.425 4.550 -0.000 0.000 0.341 632 Y C 1.212 177.148 175.900 0.060 0.000 1.269 632 Y CA 0.067 58.199 58.100 0.053 0.000 1.517 632 Y CB -0.120 38.348 38.460 0.013 0.000 1.314 632 Y HN 0.357 nan 8.280 nan 0.000 0.622 633 N N 0.706 119.442 118.700 0.060 0.000 2.753 633 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 633 N C -0.967 174.665 175.510 0.204 0.000 1.097 633 N CA 0.742 53.812 53.050 0.034 0.000 0.786 633 N CB -0.661 37.925 38.487 0.165 0.000 1.137 633 N HN 0.539 nan 8.380 nan 0.000 0.566 634 K N 0.187 120.711 120.400 0.206 0.000 2.469 634 K HA 0.560 4.880 4.320 -0.000 0.000 0.268 634 K C -0.543 176.241 176.600 0.306 0.000 1.027 634 K CA -0.788 55.658 56.287 0.264 0.000 0.893 634 K CB 1.660 34.262 32.500 0.170 0.000 1.460 634 K HN -0.065 nan 8.250 nan 0.000 0.449 635 I N 2.326 123.029 120.570 0.221 0.000 2.281 635 I HA 0.140 4.310 4.170 -0.000 0.000 0.293 635 I C 0.268 176.433 176.117 0.081 0.000 1.085 635 I CA -0.480 60.922 61.300 0.171 0.000 1.257 635 I CB 0.981 39.034 38.000 0.089 0.000 1.430 635 I HN 0.616 nan 8.210 nan 0.000 0.489 636 A N 8.799 131.660 122.820 0.068 0.000 2.566 636 A HA 0.116 4.436 4.320 -0.000 0.000 0.245 636 A C -1.531 176.004 177.584 -0.083 0.000 1.056 636 A CA -0.661 51.366 52.037 -0.016 0.000 0.757 636 A CB -0.222 18.761 19.000 -0.027 0.000 0.979 636 A HN 0.528 nan 8.150 nan 0.000 0.508 637 P HA -0.141 nan 4.420 nan 0.000 0.215 637 P C 1.772 178.924 177.300 -0.246 0.000 1.157 637 P CA 1.910 64.922 63.100 -0.147 0.000 0.868 637 P CB 0.103 31.722 31.700 -0.135 0.000 0.788 638 G N 0.194 108.670 108.800 -0.540 0.000 2.453 638 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 638 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 638 G C 1.039 175.694 174.900 -0.408 0.000 1.201 638 G CA 1.174 45.667 45.100 -1.011 0.000 0.784 638 G HN 0.503 nan 8.290 nan 0.000 0.545 639 N N -1.614 116.932 118.700 -0.256 0.000 2.204 639 N HA 0.143 4.883 4.740 -0.000 0.000 0.219 639 N C 0.396 175.926 175.510 0.034 0.000 1.151 639 N CA -0.202 52.898 53.050 0.084 0.000 0.867 639 N CB 0.439 39.074 38.487 0.247 0.000 1.043 639 N HN -0.112 nan 8.380 nan 0.000 0.516 640 K N -1.011 119.377 120.400 -0.019 0.000 3.130 640 K HA -0.219 4.101 4.320 -0.000 0.000 0.282 640 K C 0.005 176.636 176.600 0.052 0.000 1.145 640 K CA 0.868 57.163 56.287 0.014 0.000 0.831 640 K CB -2.525 29.987 32.500 0.020 0.000 1.226 640 K HN 0.582 nan 8.250 nan 0.000 0.478 641 A N 0.448 123.298 122.820 0.050 0.000 2.466 641 A HA 0.288 4.608 4.320 -0.000 0.000 0.238 641 A C -0.067 177.598 177.584 0.135 0.000 1.074 641 A CA 0.234 52.312 52.037 0.069 0.000 0.774 641 A CB 0.062 19.087 19.000 0.043 0.000 1.015 641 A HN 0.351 nan 8.150 nan 0.000 0.498 642 Y N 2.295 122.583 120.300 -0.021 0.000 2.662 642 Y HA 0.524 5.074 4.550 -0.000 0.000 0.358 642 Y C -0.947 174.928 175.900 -0.041 0.000 1.041 642 Y CA -0.961 57.136 58.100 -0.005 0.000 1.184 642 Y CB 0.086 38.543 38.460 -0.003 0.000 1.114 642 Y HN 0.478 nan 8.280 nan 0.000 0.650 643 I N 4.140 124.508 120.570 -0.336 0.000 2.352 643 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 643 I C -0.002 175.833 176.117 -0.471 0.000 1.036 643 I CA 0.051 61.073 61.300 -0.464 0.000 1.336 643 I CB 0.790 38.441 38.000 -0.581 0.000 1.407 643 I HN 0.440 nan 8.210 nan 0.000 0.497 644 E N 5.815 125.814 120.200 -0.335 0.000 2.277 644 E HA 0.335 4.685 4.350 -0.000 0.000 0.274 644 E C -1.129 175.562 176.600 0.152 0.000 1.022 644 E CA -0.593 55.712 56.400 -0.158 0.000 0.853 644 E CB 2.137 31.766 29.700 -0.119 0.000 1.086 644 E HN 0.536 nan 8.360 nan 0.000 0.397 645 W N 1.382 122.579 121.300 -0.171 0.000 3.296 645 W HA 0.141 4.801 4.660 -0.000 0.000 0.314 645 W C -1.158 175.217 176.519 -0.240 0.000 1.238 645 W CA -0.619 56.580 57.345 -0.243 0.000 1.193 645 W CB 2.194 31.407 29.460 -0.412 0.000 1.383 645 W HN 0.366 nan 8.180 nan 0.000 0.545 646 T N 2.536 116.789 114.554 -0.501 0.000 2.738 646 T HA 0.040 4.389 4.350 -0.000 0.000 0.293 646 T C -0.493 174.212 174.700 0.009 0.000 0.913 646 T CA 0.222 62.178 62.100 -0.240 0.000 1.103 646 T CB 0.653 69.327 68.868 -0.323 0.000 0.880 646 T HN 0.248 nan 8.240 nan 0.000 0.526 647 D N 3.903 124.392 120.400 0.148 0.000 2.462 647 D HA 0.354 4.994 4.640 -0.000 0.000 0.249 647 D C -1.637 174.797 176.300 0.222 0.000 1.117 647 D CA -2.583 51.617 54.000 0.332 0.000 0.900 647 D CB 1.345 42.410 40.800 0.442 0.000 1.039 647 D HN 0.081 nan 8.370 nan 0.000 0.516 648 P HA -0.247 nan 4.420 nan 0.000 0.222 648 P C 1.653 179.028 177.300 0.125 0.000 1.159 648 P CA 1.184 64.361 63.100 0.129 0.000 0.920 648 P CB 0.227 32.003 31.700 0.126 0.000 0.793 649 I N -1.392 119.266 120.570 0.146 0.000 2.143 649 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 649 I C 2.045 178.232 176.117 0.117 0.000 1.068 649 I CA 2.136 63.510 61.300 0.123 0.000 1.326 649 I CB -0.934 37.143 38.000 0.128 0.000 1.028 649 I HN 0.087 nan 8.210 nan 0.000 0.412 650 T N -0.388 114.248 114.554 0.137 0.000 2.770 650 T HA -0.189 4.160 4.350 -0.000 0.000 0.263 650 T C 1.804 176.567 174.700 0.106 0.000 1.039 650 T CA 0.938 63.114 62.100 0.128 0.000 1.142 650 T CB -0.208 68.747 68.868 0.145 0.000 0.868 650 T HN 0.260 nan 8.240 nan 0.000 0.435 651 K N 1.140 121.598 120.400 0.097 0.000 2.589 651 K HA -0.034 4.286 4.320 -0.000 0.000 0.195 651 K C 1.319 177.957 176.600 0.062 0.000 1.042 651 K CA 0.899 57.228 56.287 0.071 0.000 0.940 651 K CB -0.094 32.440 32.500 0.056 0.000 0.776 651 K HN 0.346 nan 8.250 nan 0.000 0.487 652 A N 0.476 123.337 122.820 0.069 0.000 2.600 652 A HA 0.065 4.385 4.320 -0.000 0.000 0.252 652 A C 0.978 178.591 177.584 0.050 0.000 1.200 652 A CA -0.378 51.693 52.037 0.056 0.000 0.981 652 A CB 0.153 19.189 19.000 0.060 0.000 1.207 652 A HN 0.345 nan 8.150 nan 0.000 0.577 653 K N 0.642 121.079 120.400 0.063 0.000 2.591 653 K HA 0.229 4.549 4.320 -0.000 0.000 0.197 653 K C 0.640 177.248 176.600 0.014 0.000 1.026 653 K CA 0.757 57.074 56.287 0.049 0.000 1.127 653 K CB -0.501 32.049 32.500 0.083 0.000 0.871 653 K HN 0.495 nan 8.250 nan 0.000 0.507 654 I N -0.164 120.413 120.570 0.013 0.000 3.081 654 I HA -0.041 4.129 4.170 -0.000 0.000 0.274 654 I C 0.758 176.831 176.117 -0.074 0.000 1.178 654 I CA 0.268 61.557 61.300 -0.018 0.000 1.460 654 I CB -0.044 37.974 38.000 0.030 0.000 1.137 654 I HN 0.244 nan 8.210 nan 0.000 0.443 655 N N 0.440 119.113 118.700 -0.045 0.000 2.279 655 N HA 0.155 4.895 4.740 -0.000 0.000 0.226 655 N C -0.519 174.958 175.510 -0.054 0.000 1.126 655 N CA -0.009 53.006 53.050 -0.059 0.000 0.846 655 N CB 0.696 39.169 38.487 -0.022 0.000 1.050 655 N HN 0.102 nan 8.380 nan 0.000 0.502 656 T N 0.889 115.404 114.554 -0.065 0.000 2.861 656 T HA 0.404 4.753 4.350 -0.000 0.000 0.287 656 T C 0.116 174.754 174.700 -0.103 0.000 1.003 656 T CA -0.481 61.596 62.100 -0.039 0.000 0.977 656 T CB 1.979 70.864 68.868 0.028 0.000 0.996 656 T HN -0.014 nan 8.240 nan 0.000 0.448 657 I N 5.477 125.967 120.570 -0.133 0.000 2.575 657 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 657 I C -1.655 174.420 176.117 -0.070 0.000 1.085 657 I CA -2.138 59.037 61.300 -0.208 0.000 1.403 657 I CB 0.986 38.676 38.000 -0.517 0.000 1.409 657 I HN 0.339 nan 8.210 nan 0.000 0.557 658 P HA 0.066 nan 4.420 nan 0.000 0.272 658 P C -0.418 176.846 177.300 -0.059 0.000 1.223 658 P CA -0.217 62.859 63.100 -0.041 0.000 0.784 658 P CB 0.579 32.300 31.700 0.034 0.000 0.923 659 T N 1.141 115.633 114.554 -0.103 0.000 2.904 659 T HA 0.033 4.382 4.350 -0.000 0.000 0.290 659 T C 1.694 176.407 174.700 0.022 0.000 1.018 659 T CA 0.088 62.097 62.100 -0.151 0.000 1.075 659 T CB 0.499 69.246 68.868 -0.202 0.000 0.986 659 T HN 0.435 nan 8.240 nan 0.000 0.523 660 S N 1.564 117.284 115.700 0.033 0.000 2.374 660 S HA -0.190 4.279 4.470 -0.000 0.000 0.227 660 S C 2.184 176.902 174.600 0.197 0.000 1.037 660 S CA 1.665 59.920 58.200 0.093 0.000 1.024 660 S CB -0.453 62.794 63.200 0.078 0.000 0.861 660 S HN 0.751 nan 8.310 nan 0.000 0.456 661 A N 1.004 123.888 122.820 0.105 0.000 1.872 661 A HA 0.066 4.385 4.320 -0.000 0.000 0.214 661 A C 1.638 179.284 177.584 0.103 0.000 1.187 661 A CA 1.128 53.216 52.037 0.085 0.000 0.614 661 A CB -0.650 18.367 19.000 0.029 0.000 0.826 661 A HN 0.702 nan 8.150 nan 0.000 0.442 662 E N -1.433 118.819 120.200 0.087 0.000 3.187 662 E HA 0.139 4.489 4.350 -0.000 0.000 0.297 662 E C 0.068 176.825 176.600 0.261 0.000 1.515 662 E CA 0.105 56.569 56.400 0.107 0.000 1.641 662 E CB -0.359 29.365 29.700 0.041 0.000 1.314 662 E HN 0.582 nan 8.360 nan 0.000 0.462 663 F N -0.029 119.963 119.950 0.070 0.000 1.722 663 F HA 0.119 4.646 4.527 -0.000 0.000 0.273 663 F C 0.809 176.634 175.800 0.042 0.000 1.184 663 F CA -0.145 57.943 58.000 0.146 0.000 1.299 663 F CB -0.119 38.966 39.000 0.141 0.000 1.836 663 F HN 0.082 nan 8.300 nan 0.000 0.309 664 I N 1.824 122.390 120.570 -0.006 0.000 2.361 664 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 664 I C 1.847 177.837 176.117 -0.211 0.000 1.133 664 I CA 1.507 62.702 61.300 -0.176 0.000 1.413 664 I CB -0.343 37.670 38.000 0.021 0.000 1.073 664 I HN 0.248 nan 8.210 nan 0.000 0.424 665 K N 0.529 120.857 120.400 -0.120 0.000 2.062 665 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 665 K C 1.823 178.306 176.600 -0.195 0.000 1.051 665 K CA 1.382 57.598 56.287 -0.118 0.000 0.941 665 K CB -0.161 32.309 32.500 -0.051 0.000 0.719 665 K HN 0.245 nan 8.250 nan 0.000 0.440 666 N N 1.280 119.832 118.700 -0.247 0.000 2.069 666 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 666 N C 1.649 176.800 175.510 -0.599 0.000 1.031 666 N CA 1.045 53.857 53.050 -0.397 0.000 0.852 666 N CB -0.346 37.851 38.487 -0.483 0.000 1.018 666 N HN 0.062 nan 8.380 nan 0.000 0.423 667 L N -0.215 120.586 121.223 -0.705 0.000 2.263 667 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 667 L C 2.307 178.951 176.870 -0.378 0.000 1.111 667 L CA 0.853 55.299 54.840 -0.657 0.000 0.773 667 L CB -0.481 41.233 42.059 -0.575 0.000 0.906 667 L HN 0.241 nan 8.230 nan 0.000 0.439 668 S N -0.875 114.652 115.700 -0.288 0.000 2.348 668 S HA -0.168 4.302 4.470 -0.000 0.000 0.219 668 S C 2.281 176.792 174.600 -0.148 0.000 1.033 668 S CA 1.399 59.499 58.200 -0.167 0.000 0.974 668 S CB -0.045 63.076 63.200 -0.132 0.000 0.868 668 S HN 0.407 nan 8.310 nan 0.000 0.459 669 S N 0.884 116.480 115.700 -0.173 0.000 2.370 669 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 669 S C 1.807 176.317 174.600 -0.151 0.000 1.033 669 S CA 1.399 59.516 58.200 -0.138 0.000 1.011 669 S CB -0.636 62.485 63.200 -0.132 0.000 0.852 669 S HN 0.624 nan 8.310 nan 0.000 0.457 670 I N 0.732 121.144 120.570 -0.263 0.000 3.083 670 I HA 0.054 4.224 4.170 -0.000 0.000 0.273 670 I C 2.015 178.100 176.117 -0.053 0.000 1.297 670 I CA 0.592 61.730 61.300 -0.271 0.000 1.452 670 I CB -0.116 37.492 38.000 -0.654 0.000 1.078 670 I HN 0.206 nan 8.210 nan 0.000 0.484 671 R N 0.459 120.943 120.500 -0.027 0.000 2.391 671 R HA 0.109 4.449 4.340 -0.000 0.000 0.249 671 R C 1.203 177.524 176.300 0.035 0.000 0.957 671 R CA -0.138 56.018 56.100 0.094 0.000 1.093 671 R CB 0.120 30.457 30.300 0.062 0.000 1.156 671 R HN 0.223 nan 8.270 nan 0.000 0.526 672 R N -0.969 119.535 120.500 0.007 0.000 2.334 672 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 672 R C 0.148 176.450 176.300 0.004 0.000 0.905 672 R CA 0.250 56.347 56.100 -0.005 0.000 1.064 672 R CB 0.859 31.145 30.300 -0.023 0.000 1.046 672 R HN -0.055 nan 8.270 nan 0.000 0.508 673 S N 0.474 116.188 115.700 0.023 0.000 2.457 673 S HA 0.287 4.757 4.470 -0.000 0.000 0.237 673 S C -0.276 174.334 174.600 0.017 0.000 1.213 673 S CA -0.230 57.982 58.200 0.019 0.000 1.218 673 S CB 0.514 63.730 63.200 0.026 0.000 0.922 673 S HN 0.179 nan 8.310 nan 0.000 0.488 674 S N 1.195 116.899 115.700 0.008 0.000 2.654 674 S HA 0.404 4.874 4.470 -0.000 0.000 0.267 674 S C -2.046 172.549 174.600 -0.008 0.000 1.151 674 S CA -0.773 57.420 58.200 -0.011 0.000 0.873 674 S CB 0.544 63.725 63.200 -0.032 0.000 1.181 674 S HN 0.399 nan 8.310 nan 0.000 0.489 675 N N 0.280 118.971 118.700 -0.015 0.000 2.417 675 N HA 0.585 5.325 4.740 -0.000 0.000 0.300 675 N C -0.965 174.543 175.510 -0.003 0.000 1.102 675 N CA -0.336 52.709 53.050 -0.009 0.000 0.886 675 N CB 1.816 40.296 38.487 -0.012 0.000 1.203 675 N HN 0.533 nan 8.380 nan 0.000 0.496 676 V N 2.265 122.181 119.914 0.002 0.000 2.607 676 V HA 0.810 4.930 4.120 -0.000 0.000 0.289 676 V C 0.640 176.740 176.094 0.010 0.000 1.053 676 V CA 0.927 63.233 62.300 0.010 0.000 0.996 676 V CB 0.487 32.315 31.823 0.007 0.000 0.995 676 V HN 0.919 nan 8.190 nan 0.000 0.476 677 G N 4.764 113.576 108.800 0.020 0.000 3.403 677 G HA2 0.351 4.311 3.960 -0.000 0.000 0.156 677 G HA3 0.351 4.311 3.960 -0.000 0.000 0.156 677 G C -0.951 173.970 174.900 0.034 0.000 1.210 677 G CA 0.356 45.467 45.100 0.019 0.000 1.452 677 G HN 0.912 nan 8.290 nan 0.000 0.720 678 V N 1.320 121.257 119.914 0.038 0.000 2.531 678 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 678 V C 0.530 176.678 176.094 0.090 0.000 1.034 678 V CA -0.528 61.807 62.300 0.058 0.000 0.865 678 V CB 1.466 33.306 31.823 0.028 0.000 0.995 678 V HN 0.595 nan 8.190 nan 0.000 0.424 679 Y N 4.099 124.397 120.300 -0.004 0.000 2.200 679 Y HA 0.015 4.565 4.550 -0.000 0.000 0.290 679 Y C 1.484 177.381 175.900 -0.005 0.000 1.137 679 Y CA 1.522 59.623 58.100 0.002 0.000 1.163 679 Y CB 0.218 38.687 38.460 0.015 0.000 0.988 679 Y HN 0.550 nan 8.280 nan 0.000 0.518 680 K N 1.447 121.827 120.400 -0.034 0.000 2.270 680 K HA 0.006 4.326 4.320 -0.000 0.000 0.276 680 K C -0.430 176.098 176.600 -0.120 0.000 1.023 680 K CA 0.239 56.448 56.287 -0.130 0.000 0.955 680 K CB 0.239 32.715 32.500 -0.039 0.000 0.975 680 K HN 0.324 nan 8.250 nan 0.000 0.471 681 D N 2.507 122.811 120.400 -0.159 0.000 3.620 681 D HA -0.120 4.520 4.640 -0.000 0.000 0.237 681 D C -0.900 175.353 176.300 -0.078 0.000 1.111 681 D CA 0.653 54.587 54.000 -0.110 0.000 1.070 681 D CB -0.713 40.045 40.800 -0.069 0.000 0.891 681 D HN 0.575 nan 8.370 nan 0.000 0.412 682 S N 0.458 116.110 115.700 -0.079 0.000 2.603 682 S HA 0.335 4.804 4.470 -0.000 0.000 0.232 682 S C 0.857 175.451 174.600 -0.010 0.000 1.016 682 S CA 0.149 58.316 58.200 -0.056 0.000 0.976 682 S CB 1.286 64.427 63.200 -0.098 0.000 0.921 682 S HN 0.600 nan 8.310 nan 0.000 0.516 683 G N 0.793 109.618 108.800 0.042 0.000 2.504 683 G HA2 0.272 4.232 3.960 -0.000 0.000 0.288 683 G HA3 0.272 4.232 3.960 -0.000 0.000 0.288 683 G C 0.223 175.150 174.900 0.044 0.000 1.182 683 G CA -0.274 44.873 45.100 0.078 0.000 0.894 683 G HN 0.139 nan 8.290 nan 0.000 0.521 684 D N -0.083 120.334 120.400 0.028 0.000 2.162 684 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 684 D C 0.741 177.055 176.300 0.024 0.000 0.967 684 D CA 0.700 54.709 54.000 0.014 0.000 0.840 684 D CB 0.163 40.963 40.800 0.001 0.000 0.972 684 D HN 0.315 nan 8.370 nan 0.000 0.482 685 K N 1.173 121.595 120.400 0.038 0.000 2.326 685 K HA 0.038 4.357 4.320 -0.000 0.000 0.275 685 K C 0.454 177.093 176.600 0.065 0.000 1.018 685 K CA -0.161 56.152 56.287 0.044 0.000 0.962 685 K CB 0.934 33.459 32.500 0.042 0.000 0.953 685 K HN 0.007 nan 8.250 nan 0.000 0.475 686 D N 2.103 122.531 120.400 0.047 0.000 2.348 686 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 686 D C 0.588 176.921 176.300 0.054 0.000 0.998 686 D CA 0.812 54.836 54.000 0.040 0.000 0.873 686 D CB 0.422 41.235 40.800 0.022 0.000 0.925 686 D HN 0.557 nan 8.370 nan 0.000 0.524 687 E N -0.325 119.922 120.200 0.078 0.000 2.435 687 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 687 E C -0.074 176.633 176.600 0.179 0.000 1.029 687 E CA 0.142 56.599 56.400 0.096 0.000 0.865 687 E CB 0.348 30.096 29.700 0.079 0.000 0.833 687 E HN 0.065 nan 8.360 nan 0.000 0.510 688 F N 0.516 120.456 119.950 -0.017 0.000 2.507 688 F HA 0.478 5.005 4.527 -0.000 0.000 0.328 688 F C -0.971 174.811 175.800 -0.031 0.000 1.136 688 F CA -1.091 56.896 58.000 -0.022 0.000 0.930 688 F CB 1.720 40.706 39.000 -0.023 0.000 1.166 688 F HN -0.254 nan 8.300 nan 0.000 0.436 689 A N 6.597 129.122 122.820 -0.493 0.000 3.355 689 A HA 0.601 4.921 4.320 -0.000 0.000 0.290 689 A C -0.768 176.527 177.584 -0.482 0.000 0.973 689 A CA -0.377 51.445 52.037 -0.359 0.000 0.933 689 A CB 0.116 19.009 19.000 -0.178 0.000 1.138 689 A HN 0.468 nan 8.150 nan 0.000 0.490 690 K N 1.010 120.979 120.400 -0.718 0.000 2.707 690 K HA 0.074 4.394 4.320 -0.000 0.000 0.275 690 K C -1.874 174.506 176.600 -0.367 0.000 1.060 690 K CA -0.199 55.787 56.287 -0.502 0.000 0.969 690 K CB 0.678 32.933 32.500 -0.409 0.000 1.379 690 K HN 0.394 nan 8.250 nan 0.000 0.409 691 K N 2.783 123.077 120.400 -0.177 0.000 2.310 691 K HA 0.074 4.394 4.320 -0.000 0.000 0.290 691 K C -0.156 176.483 176.600 0.065 0.000 1.077 691 K CA -0.453 55.853 56.287 0.033 0.000 0.922 691 K CB 0.728 33.241 32.500 0.022 0.000 1.057 691 K HN 0.453 nan 8.250 nan 0.000 0.479 692 E N 1.888 122.173 120.200 0.143 0.000 2.975 692 E HA -0.194 4.156 4.350 -0.000 0.000 0.269 692 E C -0.569 176.069 176.600 0.063 0.000 0.905 692 E CA 1.065 57.529 56.400 0.106 0.000 0.967 692 E CB 0.048 29.831 29.700 0.138 0.000 0.925 692 E HN 0.600 nan 8.360 nan 0.000 0.507 693 S N 1.224 116.935 115.700 0.018 0.000 3.783 693 S HA -0.197 4.273 4.470 -0.000 0.000 0.360 693 S C 1.130 175.745 174.600 0.025 0.000 1.006 693 S CA 0.391 58.571 58.200 -0.034 0.000 1.115 693 S CB -2.561 60.583 63.200 -0.092 0.000 0.893 693 S HN 0.709 nan 8.310 nan 0.000 0.475 694 V N -0.559 119.403 119.914 0.081 0.000 2.231 694 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 694 V C 2.004 178.238 176.094 0.233 0.000 1.058 694 V CA 2.176 64.606 62.300 0.217 0.000 1.022 694 V CB -0.497 31.461 31.823 0.225 0.000 0.640 694 V HN 0.575 nan 8.190 nan 0.000 0.445 695 K N -0.894 119.578 120.400 0.120 0.000 2.365 695 K HA 0.153 4.472 4.320 -0.000 0.000 0.195 695 K C 2.237 178.819 176.600 -0.031 0.000 1.079 695 K CA -0.002 56.336 56.287 0.086 0.000 0.979 695 K CB 0.134 32.685 32.500 0.085 0.000 0.929 695 K HN 0.410 nan 8.250 nan 0.000 0.523 696 K N 1.007 121.318 120.400 -0.148 0.000 2.089 696 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 696 K C 1.865 178.125 176.600 -0.567 0.000 1.048 696 K CA 1.810 57.834 56.287 -0.439 0.000 0.926 696 K CB -0.263 31.800 32.500 -0.728 0.000 0.714 696 K HN 0.183 nan 8.250 nan 0.000 0.448 697 I N 0.692 121.004 120.570 -0.429 0.000 2.248 697 I HA -0.339 3.830 4.170 -0.000 0.000 0.248 697 I C 2.474 178.327 176.117 -0.440 0.000 1.107 697 I CA 1.249 62.289 61.300 -0.432 0.000 1.373 697 I CB -0.425 37.349 38.000 -0.376 0.000 1.055 697 I HN 0.221 nan 8.210 nan 0.000 0.418 698 A N 0.907 123.558 122.820 -0.281 0.000 1.832 698 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 698 A C 2.478 180.039 177.584 -0.039 0.000 1.204 698 A CA 1.537 53.465 52.037 -0.182 0.000 0.606 698 A CB -1.518 17.540 19.000 0.096 0.000 0.849 698 A HN 0.400 nan 8.150 nan 0.000 0.445 699 G N -1.133 107.693 108.800 0.043 0.000 2.553 699 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 699 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 699 G C 1.482 176.511 174.900 0.214 0.000 1.195 699 G CA 1.317 46.500 45.100 0.138 0.000 0.779 699 G HN 0.647 nan 8.290 nan 0.000 0.577 700 Y N 0.246 120.508 120.300 -0.065 0.000 2.446 700 Y HA -0.062 4.487 4.550 -0.000 0.000 0.287 700 Y C 2.678 178.551 175.900 -0.045 0.000 1.159 700 Y CA 0.029 58.087 58.100 -0.071 0.000 1.297 700 Y CB -0.108 38.282 38.460 -0.117 0.000 0.974 700 Y HN 0.141 nan 8.280 nan 0.000 0.557 701 L N -1.810 119.468 121.223 0.093 0.000 2.202 701 L HA -0.125 4.214 4.340 -0.000 0.000 0.205 701 L C 2.559 179.544 176.870 0.192 0.000 1.083 701 L CA 0.594 55.480 54.840 0.076 0.000 0.790 701 L CB -0.363 41.648 42.059 -0.080 0.000 0.942 701 L HN 0.012 nan 8.230 nan 0.000 0.452 702 S N -0.413 115.370 115.700 0.137 0.000 2.447 702 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 702 S C 1.455 176.141 174.600 0.144 0.000 1.006 702 S CA 1.113 59.400 58.200 0.145 0.000 0.957 702 S CB -0.126 63.134 63.200 0.099 0.000 0.773 702 S HN 0.364 nan 8.310 nan 0.000 0.507 703 D N -0.355 120.112 120.400 0.111 0.000 2.162 703 D HA -0.013 4.627 4.640 -0.000 0.000 0.203 703 D C 1.446 177.762 176.300 0.027 0.000 0.967 703 D CA 0.757 54.776 54.000 0.033 0.000 0.840 703 D CB -0.430 40.338 40.800 -0.053 0.000 0.972 703 D HN 0.544 nan 8.370 nan 0.000 0.482 704 Y N 0.414 120.689 120.300 -0.042 0.000 2.097 704 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 704 Y C 0.419 176.183 175.900 -0.227 0.000 1.152 704 Y CA 1.388 59.397 58.100 -0.151 0.000 1.136 704 Y CB -0.166 38.200 38.460 -0.156 0.000 0.975 704 Y HN -0.092 nan 8.280 nan 0.000 0.498 705 Y N 1.528 121.950 120.300 0.203 0.000 2.724 705 Y HA 0.202 4.752 4.550 -0.000 0.000 0.332 705 Y C -0.287 175.638 175.900 0.041 0.000 1.276 705 Y CA -0.651 57.521 58.100 0.119 0.000 1.597 705 Y CB -0.414 38.138 38.460 0.153 0.000 1.584 705 Y HN 0.043 nan 8.280 nan 0.000 0.478 706 N N 0.258 118.991 118.700 0.055 0.000 2.443 706 N HA 0.115 4.855 4.740 -0.000 0.000 0.269 706 N C 0.535 176.077 175.510 0.054 0.000 0.985 706 N CA -0.068 53.014 53.050 0.053 0.000 0.921 706 N CB 1.635 40.131 38.487 0.016 0.000 1.195 706 N HN 0.213 nan 8.380 nan 0.000 0.492 707 S N 2.064 117.802 115.700 0.064 0.000 2.493 707 S HA -0.110 4.360 4.470 -0.000 0.000 0.243 707 S C 1.700 176.369 174.600 0.116 0.000 0.991 707 S CA 1.145 59.373 58.200 0.047 0.000 0.957 707 S CB -0.075 63.113 63.200 -0.020 0.000 0.756 707 S HN 0.726 nan 8.310 nan 0.000 0.521 708 A N 2.075 124.984 122.820 0.149 0.000 2.019 708 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 708 A C 1.699 179.511 177.584 0.380 0.000 1.164 708 A CA 1.492 53.683 52.037 0.256 0.000 0.644 708 A CB -0.618 18.503 19.000 0.202 0.000 0.805 708 A HN 0.505 nan 8.150 nan 0.000 0.449 709 N N 0.374 119.238 118.700 0.272 0.000 2.588 709 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 709 N C 1.264 176.978 175.510 0.341 0.000 1.094 709 N CA 1.181 54.413 53.050 0.302 0.000 0.921 709 N CB -0.507 38.006 38.487 0.042 0.000 0.959 709 N HN 0.842 nan 8.380 nan 0.000 0.448 710 H N -0.032 119.119 119.070 0.134 0.000 2.572 710 H HA 0.062 4.618 4.556 -0.000 0.000 0.278 710 H C 1.004 176.344 175.328 0.020 0.000 1.050 710 H CA 0.322 56.410 56.048 0.066 0.000 1.168 710 H CB -0.503 29.280 29.762 0.035 0.000 1.316 710 H HN 0.469 nan 8.280 nan 0.000 0.610 711 I N -4.748 115.664 120.570 -0.265 0.000 4.338 711 I HA 0.364 4.534 4.170 -0.000 0.000 0.329 711 I C -0.820 175.011 176.117 -0.476 0.000 1.378 711 I CA -0.645 60.350 61.300 -0.509 0.000 1.170 711 I CB 0.184 37.812 38.000 -0.619 0.000 1.206 711 I HN -0.180 nan 8.210 nan 0.000 0.432 712 F N 1.792 121.687 119.950 -0.093 0.000 2.461 712 F HA 0.614 5.141 4.527 -0.000 0.000 0.332 712 F C 1.071 176.838 175.800 -0.054 0.000 1.073 712 F CA -0.792 57.171 58.000 -0.061 0.000 1.017 712 F CB 1.151 40.125 39.000 -0.043 0.000 1.301 712 F HN -0.016 nan 8.300 nan 0.000 0.492 713 S N 0.200 116.008 115.700 0.179 0.000 2.616 713 S HA 0.200 4.670 4.470 -0.000 0.000 0.277 713 S C 0.615 175.248 174.600 0.055 0.000 1.234 713 S CA -0.831 57.414 58.200 0.076 0.000 1.028 713 S CB 1.518 64.747 63.200 0.048 0.000 0.988 713 S HN 0.568 nan 8.310 nan 0.000 0.522 714 Q N 1.495 121.306 119.800 0.018 0.000 2.029 714 Q HA -0.247 4.093 4.340 -0.000 0.000 0.209 714 Q C 1.915 177.900 176.000 -0.025 0.000 0.999 714 Q CA 2.382 58.174 55.803 -0.019 0.000 0.857 714 Q CB -0.959 27.760 28.738 -0.031 0.000 0.926 714 Q HN 0.995 nan 8.270 nan 0.000 0.415 715 E N 1.063 121.258 120.200 -0.008 0.000 2.114 715 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 715 E C 1.840 178.435 176.600 -0.009 0.000 1.008 715 E CA 2.069 58.464 56.400 -0.008 0.000 0.810 715 E CB -0.082 29.617 29.700 -0.001 0.000 0.739 715 E HN 0.167 nan 8.360 nan 0.000 0.456 716 K N 0.658 121.066 120.400 0.012 0.000 1.984 716 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 716 K C 1.877 178.447 176.600 -0.051 0.000 1.046 716 K CA 1.953 58.245 56.287 0.009 0.000 0.934 716 K CB -0.232 32.329 32.500 0.102 0.000 0.717 716 K HN 0.069 nan 8.250 nan 0.000 0.438 717 K N 0.344 120.710 120.400 -0.057 0.000 2.015 717 K HA -0.256 4.064 4.320 -0.000 0.000 0.220 717 K C 2.245 178.772 176.600 -0.122 0.000 1.055 717 K CA 2.475 58.690 56.287 -0.120 0.000 0.951 717 K CB -0.366 32.081 32.500 -0.088 0.000 0.725 717 K HN 0.127 nan 8.250 nan 0.000 0.449 718 R N 1.204 121.654 120.500 -0.083 0.000 2.112 718 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 718 R C 2.351 178.674 176.300 0.038 0.000 1.137 718 R CA 1.980 58.052 56.100 -0.046 0.000 0.944 718 R CB -0.354 29.924 30.300 -0.037 0.000 0.857 718 R HN 0.222 nan 8.270 nan 0.000 0.435 719 K N 0.758 121.193 120.400 0.059 0.000 1.977 719 K HA -0.189 4.131 4.320 -0.000 0.000 0.218 719 K C 2.283 179.059 176.600 0.294 0.000 1.051 719 K CA 2.182 58.580 56.287 0.184 0.000 0.953 719 K CB -0.611 31.938 32.500 0.080 0.000 0.727 719 K HN 0.312 nan 8.250 nan 0.000 0.445 720 I N -0.677 119.958 120.570 0.107 0.000 2.248 720 I HA -0.292 3.877 4.170 -0.000 0.000 0.248 720 I C 2.033 178.114 176.117 -0.060 0.000 1.107 720 I CA 1.631 62.924 61.300 -0.011 0.000 1.373 720 I CB -0.431 37.428 38.000 -0.234 0.000 1.055 720 I HN -0.035 nan 8.210 nan 0.000 0.418 721 S N 1.657 117.276 115.700 -0.135 0.000 2.335 721 S HA 0.030 4.500 4.470 -0.000 0.000 0.217 721 S C 2.043 176.656 174.600 0.022 0.000 1.032 721 S CA 1.442 59.478 58.200 -0.274 0.000 0.985 721 S CB -0.440 62.452 63.200 -0.515 0.000 0.896 721 S HN 0.430 nan 8.310 nan 0.000 0.445 722 I N 0.747 121.394 120.570 0.129 0.000 2.181 722 I HA -0.284 3.886 4.170 -0.000 0.000 0.247 722 I C 2.141 178.329 176.117 0.118 0.000 1.081 722 I CA 1.595 63.026 61.300 0.218 0.000 1.340 722 I CB -0.351 37.875 38.000 0.376 0.000 1.036 722 I HN 0.218 nan 8.210 nan 0.000 0.417 723 F N 1.678 121.558 119.950 -0.118 0.000 2.039 723 F HA -0.165 4.362 4.527 -0.000 0.000 0.294 723 F C 2.706 178.341 175.800 -0.274 0.000 1.130 723 F CA 1.537 59.252 58.000 -0.475 0.000 1.189 723 F CB -0.465 38.227 39.000 -0.513 0.000 0.983 723 F HN -0.198 nan 8.300 nan 0.000 0.471 724 R N -0.020 120.392 120.500 -0.148 0.000 2.174 724 R HA -0.206 4.134 4.340 -0.000 0.000 0.253 724 R C 2.444 178.687 176.300 -0.096 0.000 1.165 724 R CA 1.343 57.338 56.100 -0.175 0.000 0.984 724 R CB -1.241 29.021 30.300 -0.063 0.000 0.873 724 R HN 0.540 nan 8.270 nan 0.000 0.456 725 G N 0.813 109.619 108.800 0.011 0.000 2.414 725 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 725 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 725 G C 1.407 176.282 174.900 -0.042 0.000 1.188 725 G CA 0.513 45.613 45.100 -0.001 0.000 0.783 725 G HN 0.174 nan 8.290 nan 0.000 0.537 726 I N 0.564 121.075 120.570 -0.099 0.000 2.335 726 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 726 I C 2.986 178.998 176.117 -0.176 0.000 1.129 726 I CA 1.049 62.299 61.300 -0.084 0.000 1.402 726 I CB -0.257 37.595 38.000 -0.248 0.000 1.069 726 I HN 0.295 nan 8.210 nan 0.000 0.424 727 Q N 0.608 120.177 119.800 -0.384 0.000 2.020 727 Q HA -0.199 4.140 4.340 -0.000 0.000 0.202 727 Q C 2.545 178.574 176.000 0.047 0.000 0.982 727 Q CA 1.889 57.525 55.803 -0.279 0.000 0.838 727 Q CB -0.266 28.218 28.738 -0.424 0.000 0.899 727 Q HN 0.586 nan 8.270 nan 0.000 0.423 728 A N 0.246 123.112 122.820 0.077 0.000 1.933 728 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 728 A C 1.878 179.433 177.584 -0.048 0.000 1.175 728 A CA 1.316 53.362 52.037 0.015 0.000 0.628 728 A CB -0.919 18.059 19.000 -0.038 0.000 0.814 728 A HN 0.530 nan 8.150 nan 0.000 0.444 729 Y N 0.978 121.207 120.300 -0.118 0.000 2.465 729 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 729 Y C 1.993 177.852 175.900 -0.069 0.000 1.150 729 Y CA 1.604 59.640 58.100 -0.107 0.000 1.293 729 Y CB -0.372 38.063 38.460 -0.041 0.000 0.977 729 Y HN 0.448 nan 8.280 nan 0.000 0.556 730 N N -0.335 118.316 118.700 -0.081 0.000 2.245 730 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 730 N C 1.500 176.940 175.510 -0.118 0.000 1.036 730 N CA 1.189 54.188 53.050 -0.085 0.000 0.857 730 N CB -0.166 38.274 38.487 -0.079 0.000 1.015 730 N HN 0.093 nan 8.380 nan 0.000 0.436 731 E N 0.150 120.264 120.200 -0.142 0.000 2.455 731 E HA -0.115 4.235 4.350 -0.000 0.000 0.202 731 E C 1.402 177.863 176.600 -0.232 0.000 1.045 731 E CA 0.500 56.779 56.400 -0.202 0.000 0.872 731 E CB 0.036 29.505 29.700 -0.385 0.000 0.792 731 E HN 0.560 nan 8.360 nan 0.000 0.542 732 I N -0.540 119.864 120.570 -0.275 0.000 2.899 732 I HA -0.122 4.048 4.170 -0.000 0.000 0.257 732 I C 2.285 178.243 176.117 -0.265 0.000 1.115 732 I CA 0.174 61.245 61.300 -0.383 0.000 1.451 732 I CB 0.022 37.761 38.000 -0.436 0.000 1.251 732 I HN -0.065 nan 8.210 nan 0.000 0.456 733 E N 2.176 122.197 120.200 -0.298 0.000 2.147 733 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 733 E C 1.562 178.133 176.600 -0.048 0.000 1.005 733 E CA 2.211 58.481 56.400 -0.217 0.000 0.810 733 E CB -0.280 29.238 29.700 -0.302 0.000 0.736 733 E HN 0.602 nan 8.360 nan 0.000 0.460 734 N N -1.065 117.622 118.700 -0.022 0.000 2.457 734 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 734 N C 1.441 176.982 175.510 0.052 0.000 1.050 734 N CA 1.108 54.180 53.050 0.037 0.000 0.906 734 N CB -0.219 38.305 38.487 0.061 0.000 0.968 734 N HN 0.089 nan 8.380 nan 0.000 0.445 735 V N 0.757 120.696 119.914 0.042 0.000 2.379 735 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 735 V C 2.254 178.462 176.094 0.190 0.000 1.044 735 V CA 1.147 63.526 62.300 0.132 0.000 1.036 735 V CB -0.537 31.380 31.823 0.157 0.000 0.664 735 V HN 0.334 nan 8.190 nan 0.000 0.453 736 L N -0.468 120.864 121.223 0.183 0.000 2.313 736 L HA -0.053 4.287 4.340 -0.000 0.000 0.214 736 L C 2.374 179.306 176.870 0.102 0.000 1.119 736 L CA 0.882 55.830 54.840 0.180 0.000 0.809 736 L CB -0.413 41.754 42.059 0.179 0.000 0.933 736 L HN 0.234 nan 8.230 nan 0.000 0.449 737 K N -0.334 120.111 120.400 0.076 0.000 2.432 737 K HA 0.004 4.324 4.320 -0.000 0.000 0.196 737 K C 2.049 178.670 176.600 0.034 0.000 1.038 737 K CA 0.618 56.934 56.287 0.049 0.000 0.986 737 K CB 0.101 32.627 32.500 0.043 0.000 0.782 737 K HN 0.034 nan 8.250 nan 0.000 0.485 738 S N -0.479 115.252 115.700 0.052 0.000 2.339 738 S HA 0.132 4.602 4.470 -0.000 0.000 0.213 738 S C 0.165 174.762 174.600 -0.006 0.000 1.033 738 S CA 0.515 58.732 58.200 0.028 0.000 0.950 738 S CB 0.115 63.368 63.200 0.088 0.000 0.893 738 S HN 0.136 nan 8.310 nan 0.000 0.492 739 K N 0.542 120.963 120.400 0.034 0.000 2.579 739 K HA 0.403 4.723 4.320 -0.000 0.000 0.284 739 K C -2.298 174.325 176.600 0.038 0.000 0.990 739 K CA -0.470 55.820 56.287 0.005 0.000 0.880 739 K CB 1.037 33.526 32.500 -0.019 0.000 1.488 739 K HN -0.153 nan 8.250 nan 0.000 0.425 740 Q N 2.630 122.440 119.800 0.016 0.000 2.322 740 Q HA 0.352 4.692 4.340 -0.000 0.000 0.256 740 Q C 0.367 176.368 176.000 0.001 0.000 0.960 740 Q CA -0.194 55.622 55.803 0.022 0.000 0.934 740 Q CB 0.855 29.599 28.738 0.011 0.000 1.200 740 Q HN 0.517 nan 8.270 nan 0.000 0.435 741 I N 0.261 120.829 120.570 -0.002 0.000 2.685 741 I HA 0.297 4.467 4.170 -0.000 0.000 0.251 741 I C 0.399 176.435 176.117 -0.135 0.000 1.102 741 I CA 0.506 61.770 61.300 -0.059 0.000 1.442 741 I CB -0.320 37.647 38.000 -0.054 0.000 1.194 741 I HN 0.571 nan 8.210 nan 0.000 0.448 742 A N 0.296 123.032 122.820 -0.140 0.000 2.455 742 A HA 0.586 4.906 4.320 -0.000 0.000 0.300 742 A C -2.112 175.465 177.584 -0.011 0.000 1.040 742 A CA -0.933 51.018 52.037 -0.143 0.000 0.697 742 A CB 1.192 19.974 19.000 -0.363 0.000 1.265 742 A HN -0.071 nan 8.150 nan 0.000 0.407 743 P HA -0.183 nan 4.420 nan 0.000 0.215 743 P C 1.084 178.412 177.300 0.047 0.000 1.157 743 P CA 1.419 64.533 63.100 0.023 0.000 0.874 743 P CB 0.393 32.100 31.700 0.011 0.000 0.790 744 E N -2.068 118.179 120.200 0.078 0.000 2.216 744 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 744 E C 1.911 178.551 176.600 0.066 0.000 0.988 744 E CA 0.861 57.301 56.400 0.068 0.000 0.834 744 E CB -0.546 29.186 29.700 0.054 0.000 0.772 744 E HN 0.394 nan 8.360 nan 0.000 0.479 745 Y N 1.535 121.747 120.300 -0.148 0.000 2.293 745 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 745 Y C 2.441 178.108 175.900 -0.388 0.000 1.137 745 Y CA 0.971 58.892 58.100 -0.298 0.000 1.202 745 Y CB -0.177 38.104 38.460 -0.299 0.000 0.990 745 Y HN -0.028 nan 8.280 nan 0.000 0.537 746 K N 0.481 120.869 120.400 -0.021 0.000 2.026 746 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 746 K C 1.537 178.166 176.600 0.049 0.000 1.048 746 K CA 1.980 58.274 56.287 0.012 0.000 0.929 746 K CB -0.204 32.329 32.500 0.054 0.000 0.713 746 K HN 0.273 nan 8.250 nan 0.000 0.439 747 N N -0.076 118.653 118.700 0.048 0.000 2.120 747 N HA -0.187 4.552 4.740 -0.000 0.000 0.188 747 N C 1.550 177.138 175.510 0.130 0.000 1.024 747 N CA 1.300 54.394 53.050 0.074 0.000 0.852 747 N CB -0.441 38.068 38.487 0.036 0.000 1.003 747 N HN 0.243 nan 8.380 nan 0.000 0.424 748 Y N 0.477 120.749 120.300 -0.045 0.000 2.193 748 Y HA -0.187 4.363 4.550 -0.000 0.000 0.285 748 Y C 1.559 177.666 175.900 0.345 0.000 1.166 748 Y CA 1.540 59.671 58.100 0.051 0.000 1.181 748 Y CB -0.469 37.880 38.460 -0.186 0.000 0.976 748 Y HN 0.129 nan 8.280 nan 0.000 0.520 749 F N 0.158 120.175 119.950 0.113 0.000 2.293 749 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 749 F C 2.481 178.300 175.800 0.031 0.000 1.089 749 F CA 0.517 58.540 58.000 0.038 0.000 1.377 749 F CB -0.309 38.761 39.000 0.117 0.000 1.051 749 F HN 0.175 nan 8.300 nan 0.000 0.511 750 Q N -0.019 119.937 119.800 0.260 0.000 2.291 750 Q HA -0.248 4.092 4.340 -0.000 0.000 0.205 750 Q C 1.775 177.886 176.000 0.185 0.000 0.970 750 Q CA 1.481 57.395 55.803 0.186 0.000 0.876 750 Q CB -0.687 28.140 28.738 0.149 0.000 0.935 750 Q HN 0.515 nan 8.270 nan 0.000 0.455 751 Y N 1.594 121.901 120.300 0.012 0.000 2.153 751 Y HA -0.019 4.531 4.550 -0.000 0.000 0.289 751 Y C 1.931 177.779 175.900 -0.088 0.000 1.119 751 Y CA 0.906 58.978 58.100 -0.047 0.000 1.116 751 Y CB -0.429 37.983 38.460 -0.079 0.000 1.004 751 Y HN 0.029 nan 8.280 nan 0.000 0.501 752 L N 0.351 121.461 121.223 -0.188 0.000 1.997 752 L HA -0.364 3.976 4.340 -0.000 0.000 0.216 752 L C 2.489 179.254 176.870 -0.175 0.000 1.074 752 L CA 2.166 56.834 54.840 -0.288 0.000 0.763 752 L CB -0.813 41.122 42.059 -0.206 0.000 0.890 752 L HN 0.210 nan 8.230 nan 0.000 0.434 753 K N -0.080 120.311 120.400 -0.014 0.000 2.030 753 K HA -0.328 3.992 4.320 -0.000 0.000 0.222 753 K C 2.037 178.594 176.600 -0.071 0.000 1.056 753 K CA 2.369 58.739 56.287 0.138 0.000 0.957 753 K CB -0.362 32.287 32.500 0.248 0.000 0.727 753 K HN 0.338 nan 8.250 nan 0.000 0.452 754 E N 0.646 120.796 120.200 -0.084 0.000 2.070 754 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 754 E C 2.123 178.561 176.600 -0.270 0.000 1.004 754 E CA 1.334 57.640 56.400 -0.158 0.000 0.805 754 E CB 0.120 29.786 29.700 -0.056 0.000 0.744 754 E HN 0.214 nan 8.360 nan 0.000 0.451 755 R N 0.181 120.487 120.500 -0.322 0.000 2.096 755 R HA -0.168 4.172 4.340 -0.000 0.000 0.229 755 R C 2.509 178.603 176.300 -0.343 0.000 1.134 755 R CA 1.560 57.452 56.100 -0.346 0.000 0.917 755 R CB -0.746 29.287 30.300 -0.444 0.000 0.832 755 R HN 0.312 nan 8.270 nan 0.000 0.430 756 I N 1.221 121.586 120.570 -0.341 0.000 2.181 756 I HA -0.335 3.835 4.170 -0.000 0.000 0.247 756 I C 2.301 178.072 176.117 -0.577 0.000 1.081 756 I CA 1.796 62.875 61.300 -0.368 0.000 1.340 756 I CB -1.570 36.280 38.000 -0.249 0.000 1.036 756 I HN 0.290 nan 8.210 nan 0.000 0.417 757 T N 1.700 115.780 114.554 -0.791 0.000 2.595 757 T HA -0.177 4.173 4.350 -0.000 0.000 0.264 757 T C 1.727 176.007 174.700 -0.699 0.000 1.058 757 T CA 1.802 63.170 62.100 -1.221 0.000 1.166 757 T CB -0.376 67.929 68.868 -0.938 0.000 0.863 757 T HN 0.333 nan 8.240 nan 0.000 0.415 758 N N 1.008 119.459 118.700 -0.416 0.000 2.061 758 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 758 N C 2.026 177.425 175.510 -0.185 0.000 1.030 758 N CA 1.485 54.391 53.050 -0.240 0.000 0.856 758 N CB -0.615 37.771 38.487 -0.168 0.000 1.023 758 N HN 0.356 nan 8.380 nan 0.000 0.424 759 Q N 1.365 121.044 119.800 -0.202 0.000 2.014 759 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 759 Q C 2.059 178.019 176.000 -0.067 0.000 0.993 759 Q CA 1.509 57.240 55.803 -0.120 0.000 0.850 759 Q CB -0.637 28.001 28.738 -0.167 0.000 0.916 759 Q HN 0.162 nan 8.270 nan 0.000 0.417 760 V N 0.607 120.451 119.914 -0.117 0.000 2.214 760 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 760 V C 2.423 178.544 176.094 0.045 0.000 1.051 760 V CA 2.304 64.608 62.300 0.007 0.000 1.003 760 V CB -0.979 30.870 31.823 0.044 0.000 0.635 760 V HN 0.528 nan 8.190 nan 0.000 0.447 761 Q N -0.482 119.307 119.800 -0.019 0.000 2.290 761 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 761 Q C 1.797 177.822 176.000 0.042 0.000 0.991 761 Q CA 2.100 57.926 55.803 0.038 0.000 0.893 761 Q CB -0.596 28.125 28.738 -0.028 0.000 0.913 761 Q HN 0.583 nan 8.270 nan 0.000 0.428 762 L N -0.939 120.297 121.223 0.021 0.000 2.044 762 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 762 L C 1.970 178.905 176.870 0.108 0.000 1.075 762 L CA 1.429 56.300 54.840 0.052 0.000 0.747 762 L CB -0.385 41.696 42.059 0.036 0.000 0.903 762 L HN 0.341 nan 8.230 nan 0.000 0.435 763 L N -1.190 120.094 121.223 0.101 0.000 2.079 763 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 763 L C 2.477 179.429 176.870 0.137 0.000 1.081 763 L CA 1.242 56.148 54.840 0.109 0.000 0.752 763 L CB -0.680 41.429 42.059 0.084 0.000 0.896 763 L HN 0.298 nan 8.230 nan 0.000 0.433 764 L N -0.376 120.925 121.223 0.129 0.000 2.017 764 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 764 L C 2.769 179.705 176.870 0.109 0.000 1.073 764 L CA 1.977 56.891 54.840 0.123 0.000 0.745 764 L CB -1.080 41.059 42.059 0.133 0.000 0.894 764 L HN 0.448 nan 8.230 nan 0.000 0.432 765 T N -4.775 109.838 114.554 0.098 0.000 3.098 765 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 765 T C 1.817 176.561 174.700 0.074 0.000 1.145 765 T CA 0.744 62.885 62.100 0.068 0.000 1.092 765 T CB -0.470 68.423 68.868 0.041 0.000 0.908 765 T HN 0.316 nan 8.240 nan 0.000 0.526 766 H N 1.076 120.162 119.070 0.028 0.000 2.428 766 H HA 0.142 4.697 4.556 -0.000 0.000 0.296 766 H C 1.985 177.325 175.328 0.019 0.000 1.062 766 H CA 1.476 57.538 56.048 0.023 0.000 1.350 766 H CB 0.288 30.066 29.762 0.026 0.000 1.403 766 H HN 0.577 nan 8.280 nan 0.000 0.533 767 Q N -0.704 119.191 119.800 0.158 0.000 2.619 767 Q HA 0.154 4.494 4.340 -0.000 0.000 0.230 767 Q C 0.690 176.723 176.000 0.056 0.000 0.871 767 Q CA -0.094 55.768 55.803 0.099 0.000 0.934 767 Q CB 1.504 30.287 28.738 0.076 0.000 1.183 767 Q HN 0.054 nan 8.270 nan 0.000 0.631 774 K N 2.124 122.497 120.400 -0.046 0.000 2.113 774 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 774 K C 1.895 178.519 176.600 0.040 0.000 1.047 774 K CA 2.372 58.634 56.287 -0.042 0.000 0.928 774 K CB -0.627 31.952 32.500 0.131 0.000 0.716 774 K HN 0.541 nan 8.250 nan 0.000 0.446 775 L N -0.656 120.597 121.223 0.050 0.000 2.010 775 L HA -0.230 4.110 4.340 -0.000 0.000 0.219 775 L C 1.553 178.451 176.870 0.046 0.000 1.077 775 L CA 1.430 56.304 54.840 0.056 0.000 0.773 775 L CB -0.899 41.195 42.059 0.058 0.000 0.892 775 L HN 0.015 nan 8.230 nan 0.000 0.436 776 L N -1.587 119.652 121.223 0.027 0.000 2.653 776 L HA 0.058 4.398 4.340 -0.000 0.000 0.232 776 L C 1.628 178.519 176.870 0.036 0.000 1.169 776 L CA 0.703 55.569 54.840 0.044 0.000 0.951 776 L CB -0.819 41.287 42.059 0.078 0.000 1.181 776 L HN 0.212 nan 8.230 nan 0.000 0.460 777 Y N -0.438 119.766 120.300 -0.160 0.000 2.507 777 Y HA 0.091 4.641 4.550 -0.000 0.000 0.263 777 Y C 2.096 177.992 175.900 -0.008 0.000 1.093 777 Y CA 0.642 58.634 58.100 -0.179 0.000 1.285 777 Y CB 0.418 38.688 38.460 -0.318 0.000 1.115 777 Y HN -0.043 nan 8.280 nan 0.000 0.533 778 K N 0.930 121.325 120.400 -0.009 0.000 2.148 778 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 778 K C 0.269 176.855 176.600 -0.023 0.000 1.050 778 K CA 0.935 57.206 56.287 -0.026 0.000 0.942 778 K CB -0.349 32.170 32.500 0.033 0.000 0.724 778 K HN 0.601 nan 8.250 nan 0.000 0.446 779 Q N 1.655 121.452 119.800 -0.005 0.000 2.771 779 Q HA 0.414 4.754 4.340 -0.000 0.000 0.239 779 Q C -0.740 175.277 176.000 0.029 0.000 1.231 779 Q CA -0.532 55.285 55.803 0.023 0.000 1.056 779 Q CB -0.278 28.484 28.738 0.039 0.000 1.284 779 Q HN -0.049 nan 8.270 nan 0.000 0.558 780 L N -2.041 119.191 121.223 0.015 0.000 2.794 780 L HA 0.497 4.837 4.340 -0.000 0.000 0.261 780 L C -1.470 175.427 176.870 0.045 0.000 0.989 780 L CA -1.030 53.814 54.840 0.005 0.000 0.900 780 L CB 1.427 43.428 42.059 -0.097 0.000 1.473 780 L HN 0.352 nan 8.230 nan 0.000 0.414 781 N N -0.467 118.263 118.700 0.050 0.000 2.508 781 N HA 0.621 5.361 4.740 -0.000 0.000 0.285 781 N C -0.719 174.824 175.510 0.054 0.000 1.144 781 N CA -0.439 52.700 53.050 0.149 0.000 0.978 781 N CB 1.135 39.701 38.487 0.132 0.000 1.180 781 N HN 0.609 nan 8.380 nan 0.000 0.484 782 F N -0.882 119.069 119.950 0.002 0.000 2.421 782 F HA 0.067 4.594 4.527 -0.000 0.000 0.270 782 F C 2.583 178.400 175.800 0.027 0.000 0.894 782 F CA 0.087 58.092 58.000 0.009 0.000 1.128 782 F CB -0.868 38.123 39.000 -0.014 0.000 1.011 782 F HN 0.506 nan 8.300 nan 0.000 0.788 783 T N -1.254 113.454 114.554 0.258 0.000 2.836 783 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 783 T C 0.238 174.999 174.700 0.101 0.000 1.080 783 T CA 1.608 63.791 62.100 0.138 0.000 1.128 783 T CB -0.370 68.555 68.868 0.096 0.000 0.839 783 T HN 0.145 nan 8.240 nan 0.000 0.507 784 E N 1.214 121.475 120.200 0.103 0.000 2.551 784 E HA 0.261 4.611 4.350 -0.000 0.000 0.321 784 E C -0.380 176.273 176.600 0.089 0.000 0.975 784 E CA -0.449 56.001 56.400 0.083 0.000 0.784 784 E CB 0.592 30.335 29.700 0.071 0.000 1.493 784 E HN 0.358 nan 8.360 nan 0.000 0.385 785 N N 1.552 120.305 118.700 0.089 0.000 2.617 785 N HA -0.103 4.637 4.740 -0.000 0.000 0.198 785 N C 0.238 175.800 175.510 0.086 0.000 1.317 785 N CA 0.610 53.716 53.050 0.093 0.000 0.892 785 N CB 0.303 38.843 38.487 0.090 0.000 1.041 785 N HN 0.323 nan 8.380 nan 0.000 0.450 786 E N -0.265 119.984 120.200 0.080 0.000 2.875 786 E HA 0.239 4.589 4.350 -0.000 0.000 0.208 786 E C -0.208 176.444 176.600 0.087 0.000 0.712 786 E CA -0.358 56.084 56.400 0.070 0.000 1.321 786 E CB -0.383 29.352 29.700 0.057 0.000 1.796 786 E HN -0.000 nan 8.360 nan 0.000 0.410 787 T N 1.786 116.388 114.554 0.080 0.000 4.578 787 T HA 0.093 4.443 4.350 -0.000 0.000 0.236 787 T C -0.102 174.650 174.700 0.088 0.000 1.038 787 T CA 0.613 62.777 62.100 0.107 0.000 1.067 787 T CB -0.435 68.487 68.868 0.090 0.000 1.390 787 T HN 0.342 nan 8.240 nan 0.000 1.076 788 D N 0.778 121.239 120.400 0.102 0.000 2.119 788 D HA 0.069 4.709 4.640 -0.000 0.000 0.311 788 D C 1.482 177.839 176.300 0.095 0.000 1.155 788 D CA -0.164 53.879 54.000 0.072 0.000 1.036 788 D CB 0.065 40.902 40.800 0.062 0.000 1.855 788 D HN 0.247 nan 8.370 nan 0.000 0.523 789 N N -0.141 118.645 118.700 0.144 0.000 2.443 789 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 789 N C 0.947 176.607 175.510 0.249 0.000 1.037 789 N CA 0.392 53.555 53.050 0.189 0.000 0.896 789 N CB 0.066 38.681 38.487 0.214 0.000 0.959 789 N HN 0.160 nan 8.380 nan 0.000 0.442 790 F N 2.289 122.199 119.950 -0.065 0.000 2.615 790 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 790 F C 1.939 177.630 175.800 -0.181 0.000 1.124 790 F CA 0.461 58.227 58.000 -0.389 0.000 1.451 790 F CB 0.056 38.735 39.000 -0.536 0.000 1.103 790 F HN -0.111 nan 8.300 nan 0.000 0.569 791 E N 0.297 120.414 120.200 -0.138 0.000 2.047 791 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 791 E C 2.547 179.062 176.600 -0.142 0.000 0.987 791 E CA 1.466 57.736 56.400 -0.217 0.000 0.799 791 E CB -0.941 28.694 29.700 -0.108 0.000 0.752 791 E HN 0.284 nan 8.360 nan 0.000 0.449 792 V N 1.983 121.886 119.914 -0.018 0.000 2.255 792 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 792 V C 2.240 178.366 176.094 0.053 0.000 1.051 792 V CA 1.957 64.271 62.300 0.023 0.000 1.018 792 V CB -0.774 31.095 31.823 0.076 0.000 0.641 792 V HN 0.104 nan 8.190 nan 0.000 0.445 793 F N 1.443 121.372 119.950 -0.035 0.000 2.045 793 F HA -0.300 4.227 4.527 -0.000 0.000 0.297 793 F C 2.629 178.383 175.800 -0.076 0.000 1.114 793 F CA 2.188 60.196 58.000 0.012 0.000 1.207 793 F CB -0.794 38.279 39.000 0.122 0.000 0.964 793 F HN 0.144 nan 8.300 nan 0.000 0.486 794 Q N 0.642 120.217 119.800 -0.376 0.000 2.103 794 Q HA -0.303 4.037 4.340 -0.000 0.000 0.213 794 Q C 2.180 177.963 176.000 -0.363 0.000 1.008 794 Q CA 2.751 58.260 55.803 -0.491 0.000 0.879 794 Q CB -0.755 27.716 28.738 -0.444 0.000 0.946 794 Q HN 0.553 nan 8.270 nan 0.000 0.413 795 K N -0.243 120.017 120.400 -0.233 0.000 2.167 795 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 795 K C 2.196 178.714 176.600 -0.136 0.000 1.052 795 K CA 0.615 56.807 56.287 -0.158 0.000 0.956 795 K CB -0.021 32.417 32.500 -0.103 0.000 0.735 795 K HN 0.130 nan 8.250 nan 0.000 0.451 796 I N 1.904 122.402 120.570 -0.120 0.000 2.208 796 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 796 I C 2.344 178.406 176.117 -0.093 0.000 1.097 796 I CA 1.472 62.738 61.300 -0.056 0.000 1.363 796 I CB -1.191 36.842 38.000 0.054 0.000 1.051 796 I HN 0.174 nan 8.210 nan 0.000 0.413 797 I N -0.812 119.625 120.570 -0.223 0.000 2.756 797 I HA -0.051 4.119 4.170 -0.000 0.000 0.262 797 I C 0.910 176.954 176.117 -0.120 0.000 1.225 797 I CA 0.683 61.869 61.300 -0.189 0.000 1.472 797 I CB -0.870 36.919 38.000 -0.351 0.000 1.094 797 I HN 0.040 nan 8.210 nan 0.000 0.454 798 D N 0.000 120.326 120.400 -0.124 0.000 6.856 798 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 798 D CA 0.000 53.950 54.000 -0.084 0.000 0.868 798 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683