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 2xic_1_B DATA FIRST_RESID 288 DATA SEQUENCE PQTTSVLIRK YAIGDYSKLL EGATLQLTGX XXXSFQARVF SSNDIGERIE DATA SEQUENCE LSDGTYTLTE LNSPAGYSIA EPITFKVEAG KVYTIXXXXQ IENPNKEIVE DATA SEQUENCE PYSVEAYNDF EEFSVLTTQN YAKFYYAKNK NGSSQVVYCF NADLKSPPDS DATA SEQUENCE EDGGKTXTPD FTTGEVKYTH IAGRDLFKYT VKPRDTDPDT FLKHIKKVIE DATA SEQUENCE KGYREKGQAI EYSGLTETQL RAATQLAIYY FTDSAELDKD KLKDYHGFGD DATA SEQUENCE XNDSTLAVAK ILVEYAQDSN PPQLTDLDFF IPNNNKYQSL IGTQWHPEDL DATA SEQUENCE VDIIRXEDKK EVIPVTHNLT LRKTVTGLAG DRTKDFHFEI ELKNNKQELL DATA SEQUENCE SQTVKTDKTN LEFKDGKATI NLKHGESLTL QGLPEGYSYL VKETDSEGYK DATA SEQUENCE VKVNSQEVAN ATVSKTGITS DETLAFENNK EPV 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 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P C 0.000 177.314 177.300 0.024 0.000 1.155 288 P CA 0.000 63.114 63.100 0.023 0.000 0.800 288 P CB 0.000 31.717 31.700 0.028 0.000 0.726 289 Q N 1.597 121.410 119.800 0.020 0.000 2.307 289 Q HA 0.596 4.865 4.340 -0.118 0.000 0.262 289 Q C 0.050 176.063 176.000 0.022 0.000 0.961 289 Q CA -0.150 55.664 55.803 0.018 0.000 0.882 289 Q CB 1.812 30.556 28.738 0.011 0.000 1.264 289 Q HN 0.595 nan 8.270 nan 0.000 0.446 290 T N -0.204 114.365 114.554 0.025 0.000 2.709 290 T HA 0.387 4.667 4.350 -0.118 0.000 0.174 290 T C -0.066 174.647 174.700 0.021 0.000 0.774 290 T CA -0.073 62.046 62.100 0.031 0.000 1.309 290 T CB 0.465 69.362 68.868 0.049 0.000 2.586 290 T HN 0.468 nan 8.240 nan 0.000 0.401 291 T N 2.227 116.792 114.554 0.018 0.000 2.937 291 T HA 0.619 4.899 4.350 -0.118 0.000 0.297 291 T C -0.933 173.755 174.700 -0.020 0.000 0.991 291 T CA -0.531 61.570 62.100 0.001 0.000 0.990 291 T CB 1.618 70.494 68.868 0.013 0.000 0.991 291 T HN 0.434 nan 8.240 nan 0.000 0.440 292 S N 2.539 118.219 115.700 -0.034 0.000 2.523 292 S HA 0.572 4.971 4.470 -0.118 0.000 0.275 292 S C 0.398 174.951 174.600 -0.078 0.000 1.281 292 S CA -0.737 57.432 58.200 -0.051 0.000 1.050 292 S CB 0.614 63.785 63.200 -0.048 0.000 0.937 292 S HN 0.723 nan 8.310 nan 0.000 0.492 293 V N 2.255 122.109 119.914 -0.100 0.000 3.040 293 V HA 0.729 4.778 4.120 -0.118 0.000 0.312 293 V C -1.147 174.867 176.094 -0.134 0.000 1.115 293 V CA -1.016 61.200 62.300 -0.140 0.000 0.998 293 V CB 1.676 33.373 31.823 -0.210 0.000 1.042 293 V HN 0.725 nan 8.190 nan 0.000 0.433 294 L N 4.119 125.262 121.223 -0.133 0.000 2.349 294 L HA 0.554 4.824 4.340 -0.118 0.000 0.278 294 L C -0.725 176.087 176.870 -0.098 0.000 0.996 294 L CA -0.709 54.065 54.840 -0.110 0.000 0.825 294 L CB 1.858 43.869 42.059 -0.081 0.000 1.243 294 L HN 0.549 nan 8.230 nan 0.000 0.412 295 I N 4.149 124.667 120.570 -0.086 0.000 2.379 295 I HA 0.264 4.363 4.170 -0.118 0.000 0.290 295 I C 0.237 176.381 176.117 0.046 0.000 1.063 295 I CA 0.090 61.394 61.300 0.006 0.000 1.351 295 I CB 0.525 38.597 38.000 0.120 0.000 1.410 295 I HN 0.577 nan 8.210 nan 0.000 0.505 296 R N 4.282 124.824 120.500 0.069 0.000 2.480 296 R HA 0.407 4.676 4.340 -0.118 0.000 0.306 296 R C -0.582 175.768 176.300 0.083 0.000 0.958 296 R CA -1.044 55.082 56.100 0.044 0.000 0.861 296 R CB 2.412 32.759 30.300 0.079 0.000 1.171 296 R HN 0.293 nan 8.270 nan 0.000 0.445 297 K N 2.702 123.085 120.400 -0.027 0.000 2.211 297 K HA 0.299 4.549 4.320 -0.118 0.000 0.275 297 K C -1.478 175.059 176.600 -0.105 0.000 1.024 297 K CA -0.100 56.192 56.287 0.008 0.000 0.887 297 K CB 0.561 33.047 32.500 -0.022 0.000 1.084 297 K HN 0.341 nan 8.250 nan 0.000 0.463 298 Y N 0.873 121.219 120.300 0.077 0.000 2.630 298 Y HA 0.671 5.150 4.550 -0.118 0.000 0.337 298 Y C -0.177 175.763 175.900 0.068 0.000 1.051 298 Y CA -1.144 57.040 58.100 0.140 0.000 1.121 298 Y CB 2.191 40.831 38.460 0.299 0.000 1.299 298 Y HN 0.601 nan 8.280 nan 0.000 0.498 299 A N 1.900 124.859 122.820 0.232 0.000 2.303 299 A HA 0.587 4.836 4.320 -0.118 0.000 0.320 299 A C -0.669 176.916 177.584 0.002 0.000 1.192 299 A CA -0.678 51.425 52.037 0.110 0.000 0.821 299 A CB -0.098 18.970 19.000 0.112 0.000 1.188 299 A HN 0.715 nan 8.150 nan 0.000 0.492 300 I N 2.388 122.988 120.570 0.050 0.000 2.668 300 I HA 0.221 4.320 4.170 -0.118 0.000 0.285 300 I C 1.503 177.485 176.117 -0.225 0.000 1.168 300 I CA 1.829 63.091 61.300 -0.063 0.000 1.424 300 I CB 0.336 38.364 38.000 0.048 0.000 1.377 300 I HN 1.074 nan 8.210 nan 0.000 0.560 301 G N 4.715 113.217 108.800 -0.497 0.000 2.234 301 G HA2 -0.238 3.652 3.960 -0.118 0.000 0.235 301 G HA3 -0.238 3.652 3.960 -0.118 0.000 0.235 301 G C -0.033 174.658 174.900 -0.349 0.000 0.997 301 G CA 0.121 45.023 45.100 -0.330 0.000 0.623 301 G HN 0.664 nan 8.290 nan 0.000 0.514 302 D N -0.517 119.606 120.400 -0.461 0.000 2.336 302 D HA 0.545 5.115 4.640 -0.118 0.000 0.248 302 D C -0.059 176.141 176.300 -0.165 0.000 1.326 302 D CA -0.825 53.045 54.000 -0.217 0.000 0.973 302 D CB 0.115 40.885 40.800 -0.050 0.000 1.255 302 D HN 0.136 nan 8.370 nan 0.000 0.558 303 Y N 1.068 121.526 120.300 0.262 0.000 2.583 303 Y HA 0.109 4.588 4.550 -0.119 0.000 0.294 303 Y C 2.205 178.359 175.900 0.424 0.000 1.170 303 Y CA -0.112 58.234 58.100 0.410 0.000 1.265 303 Y CB 0.092 38.815 38.460 0.437 0.000 1.119 303 Y HN 0.328 nan 8.280 nan 0.000 0.522 304 S N 0.266 116.159 115.700 0.321 0.000 2.555 304 S HA 0.027 4.426 4.470 -0.118 0.000 0.230 304 S C 0.436 174.957 174.600 -0.132 0.000 0.978 304 S CA -0.017 58.257 58.200 0.123 0.000 0.934 304 S CB -0.445 62.768 63.200 0.022 0.000 0.766 304 S HN 0.520 nan 8.310 nan 0.000 0.533 305 K N -0.498 119.960 120.400 0.098 0.000 2.587 305 K HA 0.538 4.787 4.320 -0.118 0.000 0.276 305 K C -1.612 175.062 176.600 0.124 0.000 0.956 305 K CA -1.129 55.181 56.287 0.038 0.000 0.857 305 K CB 0.409 32.856 32.500 -0.089 0.000 1.431 305 K HN -0.048 nan 8.250 nan 0.000 0.420 306 L N 1.470 122.717 121.223 0.040 0.000 2.461 306 L HA 0.176 4.445 4.340 -0.118 0.000 0.272 306 L C -0.148 176.652 176.870 -0.116 0.000 1.197 306 L CA -0.182 54.536 54.840 -0.203 0.000 0.836 306 L CB 0.203 42.126 42.059 -0.225 0.000 1.105 306 L HN 0.622 nan 8.230 nan 0.000 0.477 307 L N 3.567 124.700 121.223 -0.149 0.000 2.295 307 L HA 0.243 4.512 4.340 -0.118 0.000 0.288 307 L C 0.249 177.045 176.870 -0.123 0.000 1.079 307 L CA 0.373 55.123 54.840 -0.150 0.000 0.830 307 L CB -0.260 41.651 42.059 -0.246 0.000 1.200 307 L HN 0.582 nan 8.230 nan 0.000 0.438 308 E N 3.384 123.534 120.200 -0.084 0.000 2.349 308 E HA 0.510 4.790 4.350 -0.118 0.000 0.262 308 E C 0.833 177.399 176.600 -0.056 0.000 1.088 308 E CA 0.155 56.524 56.400 -0.051 0.000 0.899 308 E CB 0.678 30.362 29.700 -0.026 0.000 1.044 308 E HN 0.842 nan 8.360 nan 0.000 0.420 309 G N 0.427 109.207 108.800 -0.032 0.000 2.175 309 G HA2 -0.259 3.631 3.960 -0.118 0.000 0.244 309 G HA3 -0.259 3.631 3.960 -0.118 0.000 0.244 309 G C 0.156 175.032 174.900 -0.041 0.000 0.982 309 G CA -0.046 45.038 45.100 -0.027 0.000 0.641 309 G HN 0.719 nan 8.290 nan 0.000 0.527 310 A N 0.526 123.311 122.820 -0.059 0.000 2.328 310 A HA 0.701 4.950 4.320 -0.118 0.000 0.284 310 A C 0.580 178.111 177.584 -0.088 0.000 1.160 310 A CA 0.717 52.712 52.037 -0.071 0.000 0.818 310 A CB 0.505 19.455 19.000 -0.084 0.000 1.087 310 A HN 0.700 nan 8.150 nan 0.000 0.504 311 T N 4.149 118.647 114.554 -0.094 0.000 2.723 311 T HA 0.484 4.764 4.350 -0.118 0.000 0.297 311 T C -0.092 174.478 174.700 -0.217 0.000 0.925 311 T CA 0.258 62.276 62.100 -0.138 0.000 1.030 311 T CB -0.320 68.497 68.868 -0.085 0.000 0.905 311 T HN 0.437 nan 8.240 nan 0.000 0.502 312 L N 3.006 123.966 121.223 -0.439 0.000 2.333 312 L HA 0.622 4.891 4.340 -0.118 0.000 0.269 312 L C 0.038 176.532 176.870 -0.626 0.000 1.010 312 L CA -0.947 53.549 54.840 -0.572 0.000 0.818 312 L CB 2.045 43.608 42.059 -0.827 0.000 1.306 312 L HN 0.484 nan 8.230 nan 0.000 0.430 313 Q N 2.468 122.091 119.800 -0.295 0.000 2.294 313 Q HA 0.419 4.688 4.340 -0.118 0.000 0.264 313 Q C -1.867 174.197 176.000 0.107 0.000 0.992 313 Q CA -0.753 55.004 55.803 -0.077 0.000 0.747 313 Q CB 2.299 31.025 28.738 -0.020 0.000 1.262 313 Q HN 0.495 nan 8.270 nan 0.000 0.452 314 L N 3.228 124.624 121.223 0.288 0.000 2.275 314 L HA 0.631 4.901 4.340 -0.118 0.000 0.288 314 L C -0.814 176.289 176.870 0.387 0.000 1.046 314 L CA 0.458 55.526 54.840 0.381 0.000 0.805 314 L CB 1.854 44.221 42.059 0.513 0.000 1.193 314 L HN 0.639 nan 8.230 nan 0.000 0.426 315 T N 3.144 117.896 114.554 0.330 0.000 2.906 315 T HA 0.935 5.214 4.350 -0.118 0.000 0.295 315 T C -0.543 174.313 174.700 0.260 0.000 1.061 315 T CA 0.019 62.314 62.100 0.325 0.000 1.000 315 T CB 1.424 70.396 68.868 0.174 0.000 1.103 315 T HN 1.019 nan 8.240 nan 0.000 0.486 322 F N 3.085 123.066 119.950 0.053 0.000 2.635 322 F HA 0.641 5.097 4.527 -0.118 0.000 0.314 322 F C -1.077 174.771 175.800 0.079 0.000 1.119 322 F CA -0.279 57.776 58.000 0.091 0.000 1.000 322 F CB 1.647 40.742 39.000 0.158 0.000 1.278 322 F HN 0.402 nan 8.300 nan 0.000 0.446 323 Q N 4.297 123.597 119.800 -0.833 0.000 2.314 323 Q HA 0.719 4.989 4.340 -0.118 0.000 0.259 323 Q C -0.708 174.862 176.000 -0.716 0.000 0.951 323 Q CA -0.469 55.001 55.803 -0.556 0.000 0.909 323 Q CB 1.741 30.277 28.738 -0.337 0.000 1.236 323 Q HN 0.797 nan 8.270 nan 0.000 0.444 324 A N 4.622 127.306 122.820 -0.226 0.000 2.462 324 A HA 0.576 4.825 4.320 -0.118 0.000 0.243 324 A C -0.441 177.141 177.584 -0.004 0.000 1.076 324 A CA -0.130 51.914 52.037 0.012 0.000 0.773 324 A CB 0.183 19.254 19.000 0.118 0.000 1.010 324 A HN 0.838 nan 8.150 nan 0.000 0.493 325 R N 0.588 121.148 120.500 0.099 0.000 2.707 325 R HA 0.699 4.968 4.340 -0.118 0.000 0.272 325 R C -2.096 174.322 176.300 0.196 0.000 1.011 325 R CA -0.738 55.433 56.100 0.118 0.000 0.893 325 R CB 1.298 31.665 30.300 0.112 0.000 1.233 325 R HN 0.345 nan 8.270 nan 0.000 0.464 326 V N 2.774 122.776 119.914 0.147 0.000 2.513 326 V HA 0.674 4.723 4.120 -0.118 0.000 0.299 326 V C -0.706 175.484 176.094 0.160 0.000 1.035 326 V CA -0.511 61.828 62.300 0.066 0.000 0.889 326 V CB 1.180 33.002 31.823 -0.002 0.000 0.988 326 V HN 0.739 nan 8.190 nan 0.000 0.440 327 F N 1.116 121.083 119.950 0.028 0.000 2.685 327 F HA 0.803 5.259 4.527 -0.118 0.000 0.315 327 F C -0.349 175.460 175.800 0.014 0.000 1.126 327 F CA -1.127 56.885 58.000 0.019 0.000 0.950 327 F CB 1.743 40.755 39.000 0.021 0.000 1.360 327 F HN 0.337 nan 8.300 nan 0.000 0.469 328 S N 1.011 116.838 115.700 0.213 0.000 2.489 328 S HA 0.535 4.934 4.470 -0.118 0.000 0.291 328 S C -0.420 174.297 174.600 0.196 0.000 1.151 328 S CA -0.349 57.911 58.200 0.100 0.000 1.082 328 S CB 0.476 63.719 63.200 0.071 0.000 1.019 328 S HN 1.091 nan 8.310 nan 0.000 0.492 329 S N 4.406 120.165 115.700 0.099 0.000 2.533 329 S HA 0.295 4.695 4.470 -0.118 0.000 0.282 329 S C 0.009 174.645 174.600 0.060 0.000 1.304 329 S CA -0.626 57.640 58.200 0.109 0.000 1.063 329 S CB 0.020 63.236 63.200 0.026 0.000 0.881 329 S HN 0.867 nan 8.310 nan 0.000 0.493 330 N N 0.689 119.420 118.700 0.052 0.000 3.002 330 N HA 0.323 4.993 4.740 -0.118 0.000 0.331 330 N C -0.166 175.340 175.510 -0.006 0.000 1.384 330 N CA -0.686 52.376 53.050 0.019 0.000 0.780 330 N CB 0.160 38.662 38.487 0.025 0.000 1.492 330 N HN 0.580 nan 8.380 nan 0.000 0.608 331 D N -1.083 119.317 120.400 0.000 0.000 2.355 331 D HA 0.001 4.570 4.640 -0.118 0.000 0.218 331 D C 1.366 177.679 176.300 0.021 0.000 1.004 331 D CA 0.405 54.411 54.000 0.010 0.000 0.880 331 D CB -0.142 40.672 40.800 0.023 0.000 0.911 331 D HN 0.702 nan 8.370 nan 0.000 0.528 332 I N -4.193 116.376 120.570 -0.001 0.000 4.244 332 I HA 0.475 4.574 4.170 -0.118 0.000 0.318 332 I C 0.706 176.802 176.117 -0.035 0.000 1.282 332 I CA 0.219 61.514 61.300 -0.010 0.000 1.276 332 I CB 0.814 38.810 38.000 -0.005 0.000 1.183 332 I HN 0.043 nan 8.210 nan 0.000 0.431 333 G N 2.351 111.128 108.800 -0.037 0.000 2.528 333 G HA2 -0.081 3.808 3.960 -0.118 0.000 0.681 333 G HA3 -0.081 3.808 3.960 -0.118 0.000 0.681 333 G C -1.323 173.532 174.900 -0.075 0.000 1.340 333 G CA -0.717 44.355 45.100 -0.047 0.000 0.855 333 G HN 0.341 nan 8.290 nan 0.000 0.649 334 E N 0.044 120.171 120.200 -0.121 0.000 2.129 334 E HA 0.548 4.828 4.350 -0.118 0.000 0.283 334 E C 0.626 177.087 176.600 -0.231 0.000 1.080 334 E CA -0.666 55.576 56.400 -0.263 0.000 0.867 334 E CB 0.566 29.873 29.700 -0.655 0.000 1.056 334 E HN 0.587 nan 8.360 nan 0.000 0.404 335 R N 4.904 125.301 120.500 -0.172 0.000 2.267 335 R HA 0.356 4.626 4.340 -0.118 0.000 0.319 335 R C -0.956 175.265 176.300 -0.131 0.000 1.067 335 R CA -0.055 55.969 56.100 -0.128 0.000 0.936 335 R CB -0.094 30.154 30.300 -0.087 0.000 1.006 335 R HN 0.592 nan 8.270 nan 0.000 0.452 336 I N 3.387 123.889 120.570 -0.114 0.000 2.582 336 I HA 0.312 4.412 4.170 -0.118 0.000 0.292 336 I C -0.346 175.741 176.117 -0.050 0.000 1.066 336 I CA -1.068 60.184 61.300 -0.080 0.000 1.053 336 I CB 2.383 40.332 38.000 -0.086 0.000 1.241 336 I HN 0.375 nan 8.210 nan 0.000 0.421 337 E N 6.882 127.076 120.200 -0.009 0.000 2.146 337 E HA 0.553 4.832 4.350 -0.118 0.000 0.282 337 E C -0.975 175.648 176.600 0.039 0.000 0.989 337 E CA -0.446 55.959 56.400 0.008 0.000 0.799 337 E CB 2.236 31.949 29.700 0.020 0.000 1.088 337 E HN 0.450 nan 8.360 nan 0.000 0.397 338 L N 1.705 122.931 121.223 0.004 0.000 2.365 338 L HA 0.366 4.635 4.340 -0.118 0.000 0.273 338 L C 0.322 177.244 176.870 0.086 0.000 1.000 338 L CA -0.805 54.028 54.840 -0.011 0.000 0.819 338 L CB 1.887 43.805 42.059 -0.234 0.000 1.284 338 L HN 0.294 nan 8.230 nan 0.000 0.418 339 S N 0.446 116.245 115.700 0.166 0.000 2.603 339 S HA 0.147 4.546 4.470 -0.118 0.000 0.268 339 S C -0.532 174.176 174.600 0.180 0.000 1.317 339 S CA -0.784 57.508 58.200 0.154 0.000 1.012 339 S CB 0.651 63.941 63.200 0.150 0.000 0.926 339 S HN 0.471 nan 8.310 nan 0.000 0.539 340 D N 1.278 121.749 120.400 0.118 0.000 2.533 340 D HA 0.465 5.034 4.640 -0.118 0.000 0.236 340 D C 0.553 176.872 176.300 0.032 0.000 1.137 340 D CA 1.151 55.211 54.000 0.101 0.000 0.867 340 D CB 0.314 41.154 40.800 0.067 0.000 1.170 340 D HN 0.750 nan 8.370 nan 0.000 0.474 341 G N 0.648 109.442 108.800 -0.011 0.000 2.321 341 G HA2 0.285 4.175 3.960 -0.118 0.000 0.298 341 G HA3 0.285 4.175 3.960 -0.118 0.000 0.298 341 G C -1.199 173.485 174.900 -0.360 0.000 1.385 341 G CA -0.846 44.098 45.100 -0.260 0.000 0.856 341 G HN 0.303 nan 8.290 nan 0.000 0.584 342 T N 1.188 115.450 114.554 -0.486 0.000 2.749 342 T HA 0.640 4.919 4.350 -0.118 0.000 0.287 342 T C -0.980 173.307 174.700 -0.688 0.000 0.970 342 T CA 0.181 62.031 62.100 -0.418 0.000 0.980 342 T CB 0.451 69.176 68.868 -0.239 0.000 0.924 342 T HN 0.356 nan 8.240 nan 0.000 0.456 343 Y N 0.826 120.757 120.300 -0.616 0.000 2.587 343 Y HA 0.628 5.107 4.550 -0.118 0.000 0.337 343 Y C 0.801 176.323 175.900 -0.629 0.000 1.065 343 Y CA -1.015 56.654 58.100 -0.719 0.000 1.126 343 Y CB 1.969 39.789 38.460 -1.066 0.000 1.279 343 Y HN 0.420 nan 8.280 nan 0.000 0.489 344 T N 2.831 117.305 114.554 -0.133 0.000 2.879 344 T HA 0.398 4.678 4.350 -0.118 0.000 0.290 344 T C -1.685 173.095 174.700 0.135 0.000 0.993 344 T CA -0.528 61.572 62.100 -0.001 0.000 0.975 344 T CB 1.121 69.996 68.868 0.013 0.000 0.981 344 T HN 0.385 nan 8.240 nan 0.000 0.439 345 L N 3.859 125.211 121.223 0.215 0.000 2.272 345 L HA 0.675 4.945 4.340 -0.118 0.000 0.289 345 L C -0.406 176.546 176.870 0.136 0.000 1.032 345 L CA 0.270 55.249 54.840 0.232 0.000 0.810 345 L CB 1.041 43.288 42.059 0.314 0.000 1.205 345 L HN 0.623 nan 8.230 nan 0.000 0.422 346 T N 3.934 118.539 114.554 0.085 0.000 2.841 346 T HA 0.331 4.610 4.350 -0.118 0.000 0.283 346 T C -0.748 173.950 174.700 -0.003 0.000 1.000 346 T CA -0.465 61.663 62.100 0.046 0.000 0.977 346 T CB 1.447 70.340 68.868 0.041 0.000 0.979 346 T HN 0.599 nan 8.240 nan 0.000 0.446 347 E N 3.120 123.321 120.200 0.002 0.000 2.081 347 E HA 0.295 4.574 4.350 -0.118 0.000 0.281 347 E C 0.535 177.125 176.600 -0.017 0.000 0.986 347 E CA -0.363 56.022 56.400 -0.025 0.000 0.796 347 E CB 0.371 30.069 29.700 -0.005 0.000 1.085 347 E HN 0.558 nan 8.360 nan 0.000 0.398 348 L N 3.579 124.780 121.223 -0.037 0.000 2.095 348 L HA 0.019 4.289 4.340 -0.118 0.000 0.204 348 L C 0.562 177.427 176.870 -0.008 0.000 1.080 348 L CA 0.599 55.427 54.840 -0.019 0.000 0.759 348 L CB -0.458 41.582 42.059 -0.031 0.000 0.914 348 L HN 0.563 nan 8.230 nan 0.000 0.439 349 N N -1.446 117.243 118.700 -0.018 0.000 2.396 349 N HA 0.355 5.025 4.740 -0.118 0.000 0.275 349 N C -0.881 174.624 175.510 -0.008 0.000 1.218 349 N CA -0.606 52.442 53.050 -0.004 0.000 0.812 349 N CB 1.594 40.080 38.487 -0.002 0.000 1.592 349 N HN -0.023 nan 8.380 nan 0.000 0.480 350 S N -0.792 114.916 115.700 0.013 0.000 2.689 350 S HA 0.769 5.168 4.470 -0.118 0.000 0.306 350 S C -2.775 171.850 174.600 0.041 0.000 1.104 350 S CA -1.223 56.988 58.200 0.018 0.000 0.973 350 S CB 1.098 64.331 63.200 0.055 0.000 1.121 350 S HN 0.493 nan 8.310 nan 0.000 0.523 351 P HA 0.308 nan 4.420 nan 0.000 0.270 351 P C -0.676 176.743 177.300 0.197 0.000 1.223 351 P CA -0.212 62.943 63.100 0.091 0.000 0.785 351 P CB 0.098 31.820 31.700 0.037 0.000 0.923 352 A N 1.889 124.789 122.820 0.133 0.000 2.548 352 A HA 0.417 4.666 4.320 -0.118 0.000 0.247 352 A C 1.462 179.102 177.584 0.094 0.000 1.067 352 A CA 0.933 53.023 52.037 0.088 0.000 0.757 352 A CB -1.418 17.608 19.000 0.043 0.000 0.996 352 A HN 0.857 nan 8.150 nan 0.000 0.504 353 G N 1.197 109.994 108.800 -0.006 0.000 2.259 353 G HA2 -0.199 3.691 3.960 -0.118 0.000 0.217 353 G HA3 -0.199 3.691 3.960 -0.118 0.000 0.217 353 G C -0.026 174.683 174.900 -0.318 0.000 1.001 353 G CA 0.257 45.236 45.100 -0.202 0.000 0.627 353 G HN 0.817 nan 8.290 nan 0.000 0.501 354 Y N 1.620 121.912 120.300 -0.014 0.000 2.446 354 Y HA 0.713 5.192 4.550 -0.119 0.000 0.338 354 Y C 0.893 176.788 175.900 -0.007 0.000 1.055 354 Y CA -0.423 57.673 58.100 -0.007 0.000 1.101 354 Y CB 1.996 40.457 38.460 0.002 0.000 1.221 354 Y HN 0.115 nan 8.280 nan 0.000 0.460 355 S N 1.966 117.754 115.700 0.146 0.000 2.614 355 S HA 0.393 4.792 4.470 -0.118 0.000 0.265 355 S C -0.044 174.612 174.600 0.093 0.000 1.303 355 S CA -0.702 57.548 58.200 0.084 0.000 1.000 355 S CB 0.400 63.635 63.200 0.058 0.000 0.935 355 S HN 0.400 nan 8.310 nan 0.000 0.551 356 I N 1.887 122.494 120.570 0.060 0.000 2.556 356 I HA 0.175 4.274 4.170 -0.118 0.000 0.284 356 I C 0.714 176.865 176.117 0.057 0.000 1.114 356 I CA -0.344 60.987 61.300 0.052 0.000 1.418 356 I CB 0.513 38.538 38.000 0.042 0.000 1.394 356 I HN 0.614 nan 8.210 nan 0.000 0.552 357 A N 6.839 129.693 122.820 0.056 0.000 2.322 357 A HA 0.255 4.505 4.320 -0.118 0.000 0.269 357 A C 0.189 177.809 177.584 0.060 0.000 1.094 357 A CA -0.571 51.504 52.037 0.063 0.000 0.807 357 A CB 0.378 19.419 19.000 0.067 0.000 1.047 357 A HN 0.682 nan 8.150 nan 0.000 0.487 358 E N 1.253 121.490 120.200 0.062 0.000 2.414 358 E HA 0.133 4.413 4.350 -0.118 0.000 0.263 358 E C -2.098 174.544 176.600 0.070 0.000 1.000 358 E CA -0.964 55.473 56.400 0.062 0.000 0.914 358 E CB 0.123 29.859 29.700 0.060 0.000 0.948 358 E HN 0.322 nan 8.360 nan 0.000 0.444 359 P HA 0.053 nan 4.420 nan 0.000 0.268 359 P C -0.455 176.904 177.300 0.099 0.000 1.204 359 P CA 0.022 63.171 63.100 0.081 0.000 0.768 359 P CB 0.387 32.128 31.700 0.068 0.000 0.842 360 I N 2.858 123.509 120.570 0.136 0.000 2.325 360 I HA 0.169 4.268 4.170 -0.118 0.000 0.291 360 I C 0.585 176.831 176.117 0.216 0.000 1.019 360 I CA 0.128 61.535 61.300 0.178 0.000 1.302 360 I CB 0.403 38.530 38.000 0.212 0.000 1.401 360 I HN 0.192 nan 8.210 nan 0.000 0.485 361 T N 8.172 122.826 114.554 0.167 0.000 2.749 361 T HA 0.612 4.892 4.350 -0.118 0.000 0.287 361 T C -0.319 174.495 174.700 0.190 0.000 0.970 361 T CA -0.239 61.924 62.100 0.104 0.000 0.980 361 T CB 0.446 69.338 68.868 0.039 0.000 0.924 361 T HN 0.394 nan 8.240 nan 0.000 0.456 362 F N 0.705 120.718 119.950 0.104 0.000 2.640 362 F HA 0.851 5.308 4.527 -0.117 0.000 0.324 362 F C -0.610 175.280 175.800 0.150 0.000 1.077 362 F CA -1.534 56.537 58.000 0.117 0.000 0.965 362 F CB 1.722 40.782 39.000 0.101 0.000 1.351 362 F HN 0.273 nan 8.300 nan 0.000 0.487 363 K N 1.946 122.571 120.400 0.375 0.000 2.507 363 K HA 0.643 4.892 4.320 -0.118 0.000 0.252 363 K C -2.079 174.754 176.600 0.389 0.000 0.943 363 K CA -0.720 55.723 56.287 0.260 0.000 0.808 363 K CB 2.170 34.785 32.500 0.192 0.000 1.142 363 K HN 0.717 nan 8.250 nan 0.000 0.426 364 V N 3.670 123.787 119.914 0.338 0.000 2.439 364 V HA 0.394 4.443 4.120 -0.118 0.000 0.282 364 V C -0.398 175.832 176.094 0.226 0.000 1.039 364 V CA -0.308 62.167 62.300 0.293 0.000 0.913 364 V CB 1.265 33.273 31.823 0.309 0.000 0.983 364 V HN 0.857 nan 8.190 nan 0.000 0.460 365 E N 3.836 124.175 120.200 0.232 0.000 2.415 365 E HA 0.505 4.784 4.350 -0.118 0.000 0.302 365 E C -0.189 176.521 176.600 0.184 0.000 0.907 365 E CA -0.069 56.453 56.400 0.205 0.000 0.798 365 E CB 1.535 31.376 29.700 0.236 0.000 1.315 365 E HN 1.151 nan 8.360 nan 0.000 0.396 366 A N 3.143 126.032 122.820 0.116 0.000 2.610 366 A HA -0.157 4.092 4.320 -0.118 0.000 0.299 366 A C 1.206 178.832 177.584 0.070 0.000 1.487 366 A CA 1.814 53.904 52.037 0.088 0.000 0.743 366 A CB -2.358 16.697 19.000 0.092 0.000 1.070 366 A HN 1.843 nan 8.150 nan 0.000 0.439 367 G N -1.846 106.988 108.800 0.057 0.000 2.212 367 G HA2 -0.313 3.576 3.960 -0.118 0.000 0.266 367 G HA3 -0.313 3.576 3.960 -0.118 0.000 0.266 367 G C 0.218 175.114 174.900 -0.007 0.000 0.978 367 G CA 1.448 46.564 45.100 0.026 0.000 0.632 367 G HN 1.180 nan 8.290 nan 0.000 0.537 368 K N -0.532 119.857 120.400 -0.019 0.000 2.221 368 K HA 0.721 4.971 4.320 -0.118 0.000 0.243 368 K C -0.264 176.213 176.600 -0.205 0.000 0.968 368 K CA -0.844 55.348 56.287 -0.158 0.000 0.846 368 K CB 2.674 35.015 32.500 -0.266 0.000 1.141 368 K HN 0.035 nan 8.250 nan 0.000 0.434 369 V N 2.337 122.059 119.914 -0.320 0.000 2.513 369 V HA 0.423 4.472 4.120 -0.118 0.000 0.299 369 V C -1.248 174.600 176.094 -0.408 0.000 1.035 369 V CA -0.768 61.414 62.300 -0.197 0.000 0.889 369 V CB 0.867 32.619 31.823 -0.117 0.000 0.988 369 V HN 0.586 nan 8.190 nan 0.000 0.440 370 Y N 1.542 121.912 120.300 0.116 0.000 2.499 370 Y HA 0.731 5.211 4.550 -0.118 0.000 0.347 370 Y C 0.549 176.533 175.900 0.140 0.000 0.987 370 Y CA -0.714 57.442 58.100 0.094 0.000 1.044 370 Y CB 2.446 40.950 38.460 0.073 0.000 1.245 370 Y HN 0.752 nan 8.280 nan 0.000 0.461 371 T N -0.759 113.946 114.554 0.253 0.000 2.742 371 T HA 0.750 5.029 4.350 -0.118 0.000 0.282 371 T C -0.765 174.024 174.700 0.149 0.000 1.025 371 T CA -0.762 61.462 62.100 0.207 0.000 1.020 371 T CB 1.449 70.411 68.868 0.158 0.000 1.317 371 T HN 0.336 nan 8.240 nan 0.000 0.538 378 I N -1.106 119.532 120.570 0.113 0.000 3.067 378 I HA 0.668 4.768 4.170 -0.118 0.000 0.312 378 I C -0.133 176.136 176.117 0.253 0.000 1.073 378 I CA -1.255 60.132 61.300 0.144 0.000 1.016 378 I CB 1.924 39.968 38.000 0.073 0.000 1.227 378 I HN 0.557 nan 8.210 nan 0.000 0.456 379 E N 1.947 122.280 120.200 0.222 0.000 2.392 379 E HA -0.013 4.266 4.350 -0.118 0.000 0.264 379 E C -0.233 176.363 176.600 -0.008 0.000 1.024 379 E CA -0.178 56.268 56.400 0.076 0.000 0.903 379 E CB 0.479 30.187 29.700 0.013 0.000 0.963 379 E HN 0.574 nan 8.360 nan 0.000 0.432 380 N N 4.979 123.622 118.700 -0.094 0.000 2.386 380 N HA -0.053 4.617 4.740 -0.118 0.000 0.273 380 N C -1.857 173.617 175.510 -0.060 0.000 1.331 380 N CA -1.013 51.994 53.050 -0.071 0.000 0.891 380 N CB 0.780 39.193 38.487 -0.122 0.000 1.139 380 N HN 0.285 nan 8.380 nan 0.000 0.487 381 P HA -0.026 nan 4.420 nan 0.000 0.236 381 P C -0.932 176.329 177.300 -0.065 0.000 1.177 381 P CA 0.643 63.713 63.100 -0.050 0.000 0.773 381 P CB 0.097 31.772 31.700 -0.042 0.000 0.878 382 N N 0.903 119.559 118.700 -0.074 0.000 2.609 382 N HA 0.217 4.887 4.740 -0.118 0.000 0.234 382 N C -0.450 175.008 175.510 -0.085 0.000 1.001 382 N CA -0.367 52.630 53.050 -0.088 0.000 0.926 382 N CB 0.725 39.158 38.487 -0.091 0.000 1.130 382 N HN -0.067 nan 8.380 nan 0.000 0.510 383 K N 2.200 122.553 120.400 -0.078 0.000 2.413 383 K HA 0.371 4.620 4.320 -0.118 0.000 0.257 383 K C -0.819 175.696 176.600 -0.141 0.000 0.946 383 K CA -0.539 55.697 56.287 -0.086 0.000 0.823 383 K CB 1.855 34.334 32.500 -0.035 0.000 1.109 383 K HN 0.469 nan 8.250 nan 0.000 0.427 384 E N 2.656 122.764 120.200 -0.153 0.000 2.383 384 E HA 0.310 4.590 4.350 -0.118 0.000 0.275 384 E C -0.129 176.370 176.600 -0.168 0.000 0.918 384 E CA -0.981 55.307 56.400 -0.186 0.000 0.764 384 E CB 2.114 31.755 29.700 -0.098 0.000 1.252 384 E HN 0.512 nan 8.360 nan 0.000 0.449 385 I N -1.177 119.289 120.570 -0.173 0.000 2.993 385 I HA 0.003 4.102 4.170 -0.118 0.000 0.286 385 I C 0.997 177.078 176.117 -0.061 0.000 1.215 385 I CA -0.609 60.640 61.300 -0.084 0.000 1.393 385 I CB 0.431 38.435 38.000 0.008 0.000 1.371 385 I HN 0.314 nan 8.210 nan 0.000 0.602 386 V N 1.985 121.875 119.914 -0.040 0.000 2.379 386 V HA -0.107 3.942 4.120 -0.118 0.000 0.245 386 V C 1.334 177.410 176.094 -0.030 0.000 1.044 386 V CA 1.550 63.828 62.300 -0.038 0.000 1.036 386 V CB -0.902 30.903 31.823 -0.030 0.000 0.664 386 V HN 0.855 nan 8.190 nan 0.000 0.453 387 E N 2.175 122.365 120.200 -0.016 0.000 2.055 387 E HA 0.231 4.511 4.350 -0.118 0.000 0.274 387 E C -2.523 174.063 176.600 -0.023 0.000 0.949 387 E CA -2.388 54.009 56.400 -0.005 0.000 0.775 387 E CB 1.528 31.237 29.700 0.015 0.000 1.097 387 E HN 0.292 nan 8.360 nan 0.000 0.404 388 P HA -0.003 nan 4.420 nan 0.000 0.274 388 P C -0.943 176.278 177.300 -0.131 0.000 1.231 388 P CA -0.034 62.918 63.100 -0.247 0.000 0.790 388 P CB 0.303 31.781 31.700 -0.370 0.000 0.951 389 Y N -0.417 119.940 120.300 0.096 0.000 3.125 389 Y HA -0.207 4.272 4.550 -0.118 0.000 0.200 389 Y C 1.094 177.035 175.900 0.068 0.000 1.373 389 Y CA 1.041 59.183 58.100 0.071 0.000 1.180 389 Y CB -3.098 35.375 38.460 0.021 0.000 1.381 389 Y HN 0.495 nan 8.280 nan 0.000 0.501 390 S N -3.653 112.141 115.700 0.158 0.000 2.687 390 S HA 0.426 4.825 4.470 -0.118 0.000 0.247 390 S C 0.099 174.777 174.600 0.131 0.000 1.050 390 S CA 0.145 58.419 58.200 0.123 0.000 1.063 390 S CB 0.457 63.706 63.200 0.082 0.000 1.039 390 S HN 0.092 nan 8.310 nan 0.000 0.580 391 V N 3.063 123.087 119.914 0.184 0.000 2.432 391 V HA 0.355 4.404 4.120 -0.118 0.000 0.275 391 V C -0.166 176.032 176.094 0.174 0.000 1.043 391 V CA -0.475 61.923 62.300 0.164 0.000 0.925 391 V CB 1.256 33.215 31.823 0.228 0.000 0.985 391 V HN 0.411 nan 8.190 nan 0.000 0.466 392 E N 3.407 123.660 120.200 0.088 0.000 2.229 392 E HA 0.610 4.890 4.350 -0.118 0.000 0.283 392 E C -0.209 176.373 176.600 -0.029 0.000 1.030 392 E CA -0.215 56.244 56.400 0.098 0.000 0.836 392 E CB 1.499 31.252 29.700 0.088 0.000 1.068 392 E HN 0.800 nan 8.360 nan 0.000 0.401 393 A N 3.419 126.178 122.820 -0.102 0.000 2.380 393 A HA 0.704 4.953 4.320 -0.118 0.000 0.315 393 A C -1.367 176.225 177.584 0.013 0.000 1.101 393 A CA -0.656 51.184 52.037 -0.328 0.000 0.771 393 A CB 0.678 19.085 19.000 -0.990 0.000 1.287 393 A HN 0.643 nan 8.150 nan 0.000 0.436 394 Y N -0.540 119.743 120.300 -0.028 0.000 2.644 394 Y HA 0.761 5.240 4.550 -0.118 0.000 0.338 394 Y C -0.802 175.239 175.900 0.234 0.000 1.119 394 Y CA -1.490 56.675 58.100 0.108 0.000 1.060 394 Y CB 1.330 39.852 38.460 0.104 0.000 1.294 394 Y HN 0.553 nan 8.280 nan 0.000 0.472 395 N N 1.263 120.244 118.700 0.469 0.000 2.476 395 N HA 0.151 4.820 4.740 -0.118 0.000 0.257 395 N C -1.651 174.204 175.510 0.574 0.000 0.970 395 N CA -0.429 52.923 53.050 0.503 0.000 0.938 395 N CB 0.960 39.755 38.487 0.514 0.000 1.144 395 N HN 0.748 nan 8.380 nan 0.000 0.500 396 D N 4.026 124.791 120.400 0.609 0.000 2.441 396 D HA -0.034 4.535 4.640 -0.118 0.000 0.243 396 D C 0.601 177.132 176.300 0.385 0.000 1.257 396 D CA 0.022 54.341 54.000 0.533 0.000 1.027 396 D CB -0.259 40.859 40.800 0.530 0.000 1.084 396 D HN 0.570 nan 8.370 nan 0.000 0.514 397 F N 2.299 122.382 119.950 0.221 0.000 2.216 397 F HA -0.142 4.312 4.527 -0.123 0.000 0.300 397 F C 2.049 177.936 175.800 0.144 0.000 1.085 397 F CA 1.029 59.131 58.000 0.171 0.000 1.326 397 F CB 0.504 39.587 39.000 0.138 0.000 1.027 397 F HN 0.284 nan 8.300 nan 0.000 0.497 398 E N 0.653 120.993 120.200 0.233 0.000 2.435 398 E HA -0.069 4.210 4.350 -0.118 0.000 0.195 398 E C 0.362 176.995 176.600 0.055 0.000 1.029 398 E CA -0.013 56.468 56.400 0.135 0.000 0.865 398 E CB -0.106 29.667 29.700 0.121 0.000 0.833 398 E HN 0.359 nan 8.360 nan 0.000 0.510 399 E N 0.082 120.275 120.200 -0.012 0.000 2.257 399 E HA 0.063 4.342 4.350 -0.118 0.000 0.278 399 E C -1.208 175.287 176.600 -0.176 0.000 1.049 399 E CA -0.192 56.083 56.400 -0.209 0.000 0.876 399 E CB 0.308 29.692 29.700 -0.526 0.000 1.035 399 E HN 0.002 nan 8.360 nan 0.000 0.419 400 F N 3.621 123.449 119.950 -0.204 0.000 2.477 400 F HA 0.387 4.846 4.527 -0.114 0.000 0.335 400 F C -0.799 175.006 175.800 0.008 0.000 1.130 400 F CA -0.377 57.601 58.000 -0.037 0.000 0.948 400 F CB 1.842 40.823 39.000 -0.031 0.000 1.154 400 F HN 0.292 nan 8.300 nan 0.000 0.439 401 S N 5.879 121.601 115.700 0.036 0.000 2.652 401 S HA 0.484 4.883 4.470 -0.118 0.000 0.273 401 S C -1.059 173.553 174.600 0.019 0.000 1.172 401 S CA -0.714 57.571 58.200 0.143 0.000 1.009 401 S CB 0.487 63.814 63.200 0.212 0.000 1.094 401 S HN 0.834 nan 8.310 nan 0.000 0.471 402 V N 4.145 124.049 119.914 -0.016 0.000 3.096 402 V HA 0.491 4.541 4.120 -0.118 0.000 0.306 402 V C 1.038 177.100 176.094 -0.053 0.000 1.088 402 V CA -0.095 62.165 62.300 -0.066 0.000 1.129 402 V CB 0.775 32.616 31.823 0.031 0.000 1.014 402 V HN 0.818 nan 8.190 nan 0.000 0.486 403 L N 2.228 123.408 121.223 -0.071 0.000 2.269 403 L HA 0.244 4.513 4.340 -0.118 0.000 0.200 403 L C 1.943 178.788 176.870 -0.043 0.000 1.069 403 L CA 2.300 57.089 54.840 -0.086 0.000 0.804 403 L CB 0.001 42.007 42.059 -0.088 0.000 0.987 403 L HN 1.104 nan 8.230 nan 0.000 0.468 404 T N -3.466 111.076 114.554 -0.021 0.000 3.511 404 T HA 0.036 4.315 4.350 -0.118 0.000 0.220 404 T C 1.145 175.855 174.700 0.016 0.000 0.962 404 T CA 0.656 62.757 62.100 0.000 0.000 1.099 404 T CB 0.216 69.088 68.868 0.006 0.000 1.197 404 T HN 0.218 nan 8.240 nan 0.000 0.343 405 T N -0.367 114.197 114.554 0.017 0.000 3.023 405 T HA 0.447 4.727 4.350 -0.118 0.000 0.253 405 T C 0.344 175.071 174.700 0.044 0.000 1.038 405 T CA -0.107 62.013 62.100 0.034 0.000 0.962 405 T CB 0.463 69.349 68.868 0.030 0.000 1.018 405 T HN 0.196 nan 8.240 nan 0.000 0.521 406 Q N 1.008 120.811 119.800 0.006 0.000 2.379 406 Q HA 0.415 4.684 4.340 -0.118 0.000 0.278 406 Q C -1.299 174.602 176.000 -0.164 0.000 1.068 406 Q CA -1.066 54.721 55.803 -0.028 0.000 0.816 406 Q CB 1.806 30.525 28.738 -0.031 0.000 1.387 406 Q HN 0.145 nan 8.270 nan 0.000 0.413 407 N N 1.057 119.522 118.700 -0.392 0.000 2.219 407 N HA -0.182 4.488 4.740 -0.118 0.000 0.263 407 N C 0.207 175.512 175.510 -0.340 0.000 1.269 407 N CA 0.712 53.340 53.050 -0.702 0.000 0.831 407 N CB 0.388 38.240 38.487 -1.058 0.000 1.059 407 N HN 0.622 nan 8.380 nan 0.000 0.475 408 Y N 4.752 124.798 120.300 -0.423 0.000 2.128 408 Y HA -0.169 4.311 4.550 -0.117 0.000 0.284 408 Y C 1.687 177.254 175.900 -0.555 0.000 1.154 408 Y CA 2.272 60.066 58.100 -0.511 0.000 1.149 408 Y CB -0.755 37.307 38.460 -0.663 0.000 0.976 408 Y HN 0.733 nan 8.280 nan 0.000 0.505 409 A N 0.048 122.498 122.820 -0.616 0.000 2.832 409 A HA -0.292 3.957 4.320 -0.118 0.000 0.280 409 A C 0.795 177.951 177.584 -0.713 0.000 1.464 409 A CA 1.469 53.216 52.037 -0.483 0.000 0.804 409 A CB -2.172 16.613 19.000 -0.358 0.000 1.020 409 A HN 0.572 nan 8.150 nan 0.000 0.563 410 K N -0.881 118.675 120.400 -1.408 0.000 3.278 410 K HA 0.330 4.579 4.320 -0.118 0.000 0.200 410 K C -0.938 174.629 176.600 -1.720 0.000 1.107 410 K CA -0.235 55.096 56.287 -1.593 0.000 0.923 410 K CB 0.325 31.839 32.500 -1.643 0.000 0.787 410 K HN 0.351 nan 8.250 nan 0.000 0.481 411 F N 1.625 121.105 119.950 -0.783 0.000 2.567 411 F HA 0.216 4.676 4.527 -0.112 0.000 0.352 411 F C -0.060 175.430 175.800 -0.516 0.000 1.229 411 F CA -0.600 57.099 58.000 -0.502 0.000 1.228 411 F CB -0.163 38.775 39.000 -0.104 0.000 1.568 411 F HN 0.084 nan 8.300 nan 0.000 0.634 412 Y N 1.549 121.623 120.300 -0.376 0.000 2.308 412 Y HA 0.475 4.950 4.550 -0.124 0.000 0.329 412 Y C -0.337 175.096 175.900 -0.780 0.000 1.111 412 Y CA -1.591 56.253 58.100 -0.427 0.000 1.179 412 Y CB 0.321 38.601 38.460 -0.301 0.000 1.201 412 Y HN 0.344 nan 8.280 nan 0.000 0.483 413 Y N 0.047 120.076 120.300 -0.452 0.000 2.609 413 Y HA 0.785 5.265 4.550 -0.116 0.000 0.342 413 Y C -0.507 174.961 175.900 -0.720 0.000 1.058 413 Y CA -1.597 56.119 58.100 -0.639 0.000 1.055 413 Y CB 2.080 39.964 38.460 -0.960 0.000 1.292 413 Y HN 0.593 nan 8.280 nan 0.000 0.476 414 A N 1.756 124.319 122.820 -0.428 0.000 2.359 414 A HA 0.606 4.855 4.320 -0.118 0.000 0.303 414 A C -1.325 176.060 177.584 -0.332 0.000 1.066 414 A CA -1.089 50.576 52.037 -0.620 0.000 0.730 414 A CB 0.818 19.046 19.000 -1.285 0.000 1.211 414 A HN 0.708 nan 8.150 nan 0.000 0.439 415 K N 2.716 122.997 120.400 -0.198 0.000 2.349 415 K HA 0.184 4.433 4.320 -0.118 0.000 0.288 415 K C -0.182 176.331 176.600 -0.145 0.000 1.058 415 K CA -0.423 55.816 56.287 -0.080 0.000 0.953 415 K CB 0.576 33.084 32.500 0.013 0.000 0.997 415 K HN 0.704 nan 8.250 nan 0.000 0.477 416 N N 2.216 120.821 118.700 -0.159 0.000 2.381 416 N HA -0.005 4.664 4.740 -0.118 0.000 0.254 416 N C 0.988 176.432 175.510 -0.110 0.000 1.264 416 N CA -0.191 52.721 53.050 -0.230 0.000 0.942 416 N CB 0.724 39.021 38.487 -0.316 0.000 1.190 416 N HN 0.456 nan 8.380 nan 0.000 0.495 417 K N 0.738 121.084 120.400 -0.090 0.000 2.063 417 K HA -0.183 4.066 4.320 -0.118 0.000 0.208 417 K C 1.136 177.729 176.600 -0.012 0.000 1.048 417 K CA 1.484 57.755 56.287 -0.028 0.000 0.928 417 K CB -0.115 32.383 32.500 -0.004 0.000 0.713 417 K HN 0.543 nan 8.250 nan 0.000 0.442 418 N N -0.620 118.078 118.700 -0.003 0.000 2.520 418 N HA -0.077 4.593 4.740 -0.118 0.000 0.185 418 N C 1.174 176.683 175.510 -0.002 0.000 1.068 418 N CA 1.533 54.587 53.050 0.006 0.000 0.911 418 N CB 0.064 38.565 38.487 0.023 0.000 0.961 418 N HN 0.405 nan 8.380 nan 0.000 0.446 419 G N -0.759 108.034 108.800 -0.011 0.000 2.253 419 G HA2 -0.256 3.633 3.960 -0.118 0.000 0.209 419 G HA3 -0.256 3.633 3.960 -0.118 0.000 0.209 419 G C 0.086 174.978 174.900 -0.013 0.000 0.997 419 G CA 0.219 45.310 45.100 -0.014 0.000 0.640 419 G HN 0.830 nan 8.290 nan 0.000 0.496 420 S N 0.274 115.972 115.700 -0.004 0.000 2.593 420 S HA 0.688 5.088 4.470 -0.118 0.000 0.269 420 S C 0.269 174.868 174.600 -0.001 0.000 1.334 420 S CA 0.654 58.857 58.200 0.004 0.000 1.015 420 S CB 1.780 64.998 63.200 0.029 0.000 0.912 420 S HN 0.848 nan 8.310 nan 0.000 0.541 421 S N 1.623 117.330 115.700 0.011 0.000 2.509 421 S HA 0.490 4.890 4.470 -0.118 0.000 0.297 421 S C -0.422 174.216 174.600 0.065 0.000 1.118 421 S CA -0.925 57.289 58.200 0.023 0.000 1.074 421 S CB 1.273 64.478 63.200 0.007 0.000 1.038 421 S HN 0.832 nan 8.310 nan 0.000 0.498 422 Q N 0.484 120.314 119.800 0.050 0.000 2.342 422 Q HA 0.711 4.981 4.340 -0.118 0.000 0.267 422 Q C -1.136 174.903 176.000 0.065 0.000 1.038 422 Q CA -1.014 54.839 55.803 0.083 0.000 0.832 422 Q CB 0.936 29.721 28.738 0.079 0.000 1.323 422 Q HN 0.336 nan 8.270 nan 0.000 0.448 423 V N 2.919 122.851 119.914 0.030 0.000 2.585 423 V HA 0.243 4.293 4.120 -0.118 0.000 0.296 423 V C 0.430 176.368 176.094 -0.259 0.000 1.035 423 V CA -0.122 62.057 62.300 -0.201 0.000 1.084 423 V CB 0.480 32.203 31.823 -0.166 0.000 0.953 423 V HN 0.675 nan 8.190 nan 0.000 0.483 424 V N 3.463 123.130 119.914 -0.413 0.000 3.126 424 V HA 0.765 4.815 4.120 -0.118 0.000 0.314 424 V C -1.399 174.446 176.094 -0.416 0.000 1.138 424 V CA -0.973 61.155 62.300 -0.286 0.000 1.034 424 V CB 2.201 33.884 31.823 -0.233 0.000 1.075 424 V HN 0.595 nan 8.190 nan 0.000 0.442 425 Y N 0.174 120.548 120.300 0.123 0.000 2.462 425 Y HA 0.628 5.105 4.550 -0.122 0.000 0.346 425 Y C 0.391 176.405 175.900 0.190 0.000 0.976 425 Y CA -0.600 57.617 58.100 0.195 0.000 1.044 425 Y CB 1.665 40.221 38.460 0.160 0.000 1.230 425 Y HN 1.059 nan 8.280 nan 0.000 0.455 426 C N 3.596 123.115 119.300 0.365 0.000 2.648 426 C HA 0.083 4.472 4.460 -0.118 0.000 0.419 426 C C 1.382 176.644 174.990 0.453 0.000 1.352 426 C CA 0.108 59.291 59.018 0.275 0.000 1.816 426 C CB -1.189 26.721 27.740 0.283 0.000 2.598 426 C HN 0.911 nan 8.230 nan 0.000 0.598 427 F N 3.402 123.516 119.950 0.274 0.000 2.731 427 F HA 0.313 4.771 4.527 -0.115 0.000 0.298 427 F C 0.756 176.786 175.800 0.383 0.000 1.106 427 F CA 0.246 58.468 58.000 0.369 0.000 1.329 427 F CB 0.054 39.292 39.000 0.397 0.000 1.100 427 F HN 0.680 nan 8.300 nan 0.000 0.592 428 N N -0.272 118.668 118.700 0.399 0.000 2.716 428 N HA 0.383 5.052 4.740 -0.118 0.000 0.253 428 N C 0.708 176.262 175.510 0.074 0.000 1.170 428 N CA 0.184 53.367 53.050 0.223 0.000 0.807 428 N CB 1.374 40.001 38.487 0.234 0.000 1.183 428 N HN 0.033 nan 8.380 nan 0.000 0.524 429 A N 1.106 123.838 122.820 -0.146 0.000 1.940 429 A HA -0.261 3.988 4.320 -0.118 0.000 0.221 429 A C 1.612 178.905 177.584 -0.484 0.000 1.190 429 A CA 1.662 53.270 52.037 -0.714 0.000 0.647 429 A CB -0.160 18.105 19.000 -1.225 0.000 0.821 429 A HN 0.544 nan 8.150 nan 0.000 0.457 430 D N -0.925 119.361 120.400 -0.191 0.000 2.333 430 D HA 0.158 4.727 4.640 -0.118 0.000 0.208 430 D C 0.676 176.971 176.300 -0.008 0.000 0.984 430 D CA 0.154 54.141 54.000 -0.021 0.000 0.873 430 D CB 0.019 40.831 40.800 0.020 0.000 0.935 430 D HN 0.401 nan 8.370 nan 0.000 0.521 431 L N 0.913 122.130 121.223 -0.010 0.000 2.456 431 L HA 0.192 4.461 4.340 -0.118 0.000 0.257 431 L C 0.847 177.683 176.870 -0.056 0.000 1.162 431 L CA -0.547 54.286 54.840 -0.012 0.000 0.808 431 L CB 0.749 42.838 42.059 0.050 0.000 1.136 431 L HN -0.375 nan 8.230 nan 0.000 0.466 432 K N 0.730 121.030 120.400 -0.167 0.000 2.448 432 K HA 0.080 4.330 4.320 -0.118 0.000 0.278 432 K C 0.215 176.733 176.600 -0.136 0.000 1.009 432 K CA -0.208 55.910 56.287 -0.281 0.000 0.995 432 K CB 0.669 32.692 32.500 -0.795 0.000 0.917 432 K HN 0.690 nan 8.250 nan 0.000 0.481 433 S N 3.533 119.196 115.700 -0.062 0.000 2.589 433 S HA 0.247 4.647 4.470 -0.118 0.000 0.265 433 S C -2.100 172.564 174.600 0.107 0.000 1.342 433 S CA -1.313 56.841 58.200 -0.077 0.000 1.005 433 S CB 0.426 63.647 63.200 0.034 0.000 0.909 433 S HN 0.372 nan 8.310 nan 0.000 0.555 434 P HA 0.256 nan 4.420 nan 0.000 0.270 434 P C -2.678 174.799 177.300 0.295 0.000 1.223 434 P CA -1.377 61.859 63.100 0.227 0.000 0.785 434 P CB -1.279 30.436 31.700 0.026 0.000 0.923 435 P HA -0.044 nan 4.420 nan 0.000 0.261 435 P C -0.299 177.157 177.300 0.260 0.000 1.165 435 P CA 0.898 64.150 63.100 0.254 0.000 0.759 435 P CB -0.032 31.780 31.700 0.186 0.000 0.772 436 D N 0.975 121.498 120.400 0.207 0.000 2.414 436 D HA 0.195 4.764 4.640 -0.118 0.000 0.242 436 D C 0.355 176.744 176.300 0.149 0.000 1.129 436 D CA 0.714 54.829 54.000 0.192 0.000 0.885 436 D CB 0.276 41.056 40.800 -0.033 0.000 1.198 436 D HN 0.074 nan 8.370 nan 0.000 0.437 437 S N 0.622 116.451 115.700 0.214 0.000 2.547 437 S HA 0.212 4.611 4.470 -0.118 0.000 0.281 437 S C 0.271 174.953 174.600 0.137 0.000 1.118 437 S CA -0.688 57.578 58.200 0.109 0.000 0.947 437 S CB 1.133 64.346 63.200 0.022 0.000 1.053 437 S HN 0.331 nan 8.310 nan 0.000 0.482 438 E N 1.517 121.753 120.200 0.061 0.000 2.474 438 E HA 0.043 4.322 4.350 -0.118 0.000 0.194 438 E C -0.461 176.161 176.600 0.037 0.000 1.041 438 E CA 0.326 56.779 56.400 0.089 0.000 0.874 438 E CB 0.247 29.978 29.700 0.052 0.000 0.914 438 E HN 0.733 nan 8.360 nan 0.000 0.498 439 D N -0.897 119.485 120.400 -0.030 0.000 2.819 439 D HA 0.152 4.722 4.640 -0.118 0.000 0.326 439 D C 0.656 176.865 176.300 -0.151 0.000 1.408 439 D CA -0.403 53.555 54.000 -0.070 0.000 0.811 439 D CB 0.190 40.949 40.800 -0.069 0.000 1.148 439 D HN 0.053 nan 8.370 nan 0.000 0.457 440 G N 0.058 108.756 108.800 -0.169 0.000 2.273 440 G HA2 0.039 3.928 3.960 -0.118 0.000 0.280 440 G HA3 0.039 3.928 3.960 -0.118 0.000 0.280 440 G C 1.166 175.660 174.900 -0.676 0.000 1.047 440 G CA 0.432 45.366 45.100 -0.276 0.000 0.869 440 G HN 1.493 nan 8.290 nan 0.000 0.502 441 G N -1.324 106.848 108.800 -1.046 0.000 2.175 441 G HA2 -0.285 3.604 3.960 -0.118 0.000 0.244 441 G HA3 -0.285 3.604 3.960 -0.118 0.000 0.244 441 G C 1.152 175.723 174.900 -0.548 0.000 0.982 441 G CA 1.229 45.445 45.100 -1.473 0.000 0.641 441 G HN 0.932 nan 8.290 nan 0.000 0.527 442 K N 0.039 120.234 120.400 -0.342 0.000 2.062 442 K HA 0.159 4.409 4.320 -0.118 0.000 0.205 442 K C 1.662 178.184 176.600 -0.131 0.000 1.051 442 K CA 1.627 57.803 56.287 -0.184 0.000 0.941 442 K CB -0.067 32.353 32.500 -0.134 0.000 0.719 442 K HN 0.687 nan 8.250 nan 0.000 0.440 446 P HA 0.438 nan 4.420 nan 0.000 0.274 446 P C -0.662 176.685 177.300 0.078 0.000 1.246 446 P CA -0.448 62.672 63.100 0.033 0.000 0.795 446 P CB 0.539 32.246 31.700 0.012 0.000 1.006 447 D N -0.480 119.957 120.400 0.062 0.000 2.304 447 D HA 0.064 4.634 4.640 -0.118 0.000 0.250 447 D C 0.713 177.098 176.300 0.142 0.000 1.107 447 D CA -0.272 53.819 54.000 0.153 0.000 0.885 447 D CB 0.200 41.083 40.800 0.139 0.000 1.192 447 D HN 0.263 nan 8.370 nan 0.000 0.436 448 F N 2.145 122.130 119.950 0.057 0.000 2.161 448 F HA -0.206 4.250 4.527 -0.117 0.000 0.300 448 F C 2.222 178.036 175.800 0.025 0.000 1.089 448 F CA 2.099 60.118 58.000 0.032 0.000 1.282 448 F CB 0.058 39.076 39.000 0.030 0.000 1.010 448 F HN 0.561 nan 8.300 nan 0.000 0.485 449 T N -4.501 110.121 114.554 0.113 0.000 3.010 449 T HA -0.018 4.261 4.350 -0.118 0.000 0.252 449 T C 1.569 176.249 174.700 -0.033 0.000 1.047 449 T CA 1.027 63.144 62.100 0.028 0.000 1.140 449 T CB -0.628 68.311 68.868 0.119 0.000 0.885 449 T HN 0.290 nan 8.240 nan 0.000 0.464 450 T N -1.752 112.796 114.554 -0.011 0.000 3.084 450 T HA 0.582 4.861 4.350 -0.118 0.000 0.270 450 T C 1.276 175.931 174.700 -0.074 0.000 1.008 450 T CA 0.400 62.472 62.100 -0.047 0.000 0.900 450 T CB -0.079 68.763 68.868 -0.043 0.000 1.084 450 T HN 1.022 nan 8.240 nan 0.000 0.538 451 G N 1.773 110.531 108.800 -0.070 0.000 2.553 451 G HA2 -0.203 3.686 3.960 -0.118 0.000 0.242 451 G HA3 -0.203 3.686 3.960 -0.118 0.000 0.242 451 G C -0.662 174.196 174.900 -0.069 0.000 1.277 451 G CA -0.501 44.557 45.100 -0.070 0.000 0.910 451 G HN 0.623 nan 8.290 nan 0.000 0.576 452 E N -0.501 119.662 120.200 -0.061 0.000 2.415 452 E HA 0.350 4.629 4.350 -0.118 0.000 0.263 452 E C 0.217 176.750 176.600 -0.111 0.000 0.995 452 E CA -0.069 56.296 56.400 -0.058 0.000 0.915 452 E CB 1.013 30.698 29.700 -0.025 0.000 0.951 452 E HN 0.455 nan 8.360 nan 0.000 0.449 453 V N 5.243 125.063 119.914 -0.158 0.000 2.339 453 V HA 0.137 4.187 4.120 -0.118 0.000 0.261 453 V C 0.134 176.145 176.094 -0.138 0.000 1.058 453 V CA -0.019 62.101 62.300 -0.299 0.000 0.897 453 V CB 0.353 31.827 31.823 -0.581 0.000 1.052 453 V HN 0.572 nan 8.190 nan 0.000 0.480 454 K N 3.544 123.871 120.400 -0.121 0.000 2.258 454 K HA 0.741 4.990 4.320 -0.118 0.000 0.236 454 K C -1.534 175.075 176.600 0.015 0.000 1.008 454 K CA -0.719 55.624 56.287 0.094 0.000 0.869 454 K CB 2.040 34.618 32.500 0.131 0.000 1.171 454 K HN 0.455 nan 8.250 nan 0.000 0.447 455 Y N -0.518 119.889 120.300 0.178 0.000 2.462 455 Y HA 0.282 4.759 4.550 -0.121 0.000 0.346 455 Y C -0.166 175.838 175.900 0.173 0.000 0.976 455 Y CA -0.907 57.332 58.100 0.232 0.000 1.044 455 Y CB 2.247 40.832 38.460 0.209 0.000 1.230 455 Y HN 0.399 nan 8.280 nan 0.000 0.455 456 T N 2.723 117.381 114.554 0.174 0.000 2.780 456 T HA 0.064 4.343 4.350 -0.118 0.000 0.294 456 T C -0.564 174.218 174.700 0.136 0.000 0.949 456 T CA -0.348 61.734 62.100 -0.029 0.000 1.074 456 T CB -0.237 68.431 68.868 -0.332 0.000 0.910 456 T HN 0.585 nan 8.240 nan 0.000 0.501 457 H N 5.263 124.330 119.070 -0.005 0.000 2.652 457 H HA 0.541 5.026 4.556 -0.118 0.000 0.298 457 H C -0.321 174.891 175.328 -0.192 0.000 1.076 457 H CA -0.794 55.142 56.048 -0.187 0.000 1.360 457 H CB 0.328 30.037 29.762 -0.087 0.000 1.421 457 H HN 0.646 nan 8.280 nan 0.000 0.464 458 I N 1.894 122.252 120.570 -0.353 0.000 3.108 458 I HA 0.717 4.817 4.170 -0.118 0.000 0.312 458 I C -0.705 175.282 176.117 -0.216 0.000 1.095 458 I CA -1.335 59.782 61.300 -0.305 0.000 1.000 458 I CB 1.971 39.883 38.000 -0.148 0.000 1.229 458 I HN 0.564 nan 8.210 nan 0.000 0.454 459 A N 1.866 124.628 122.820 -0.098 0.000 2.401 459 A HA 0.520 4.770 4.320 -0.118 0.000 0.259 459 A C 0.754 178.318 177.584 -0.032 0.000 1.103 459 A CA 0.023 52.120 52.037 0.100 0.000 0.789 459 A CB 0.072 19.171 19.000 0.165 0.000 1.035 459 A HN 1.092 nan 8.150 nan 0.000 0.491 460 G N 2.452 111.238 108.800 -0.024 0.000 3.284 460 G HA2 0.401 4.290 3.960 -0.118 0.000 0.251 460 G HA3 0.401 4.290 3.960 -0.118 0.000 0.251 460 G C 0.335 175.127 174.900 -0.179 0.000 0.913 460 G CA -0.319 44.690 45.100 -0.151 0.000 1.947 460 G HN 0.725 nan 8.290 nan 0.000 0.635 461 R N 0.044 120.445 120.500 -0.165 0.000 2.778 461 R HA 0.450 4.720 4.340 -0.118 0.000 0.277 461 R C -0.277 175.963 176.300 -0.100 0.000 0.977 461 R CA -0.921 55.108 56.100 -0.118 0.000 0.950 461 R CB 1.256 31.497 30.300 -0.098 0.000 1.165 461 R HN 0.137 nan 8.270 nan 0.000 0.474 462 D N 1.156 121.536 120.400 -0.035 0.000 2.699 462 D HA -0.154 4.416 4.640 -0.118 0.000 0.239 462 D C -0.056 176.279 176.300 0.057 0.000 1.136 462 D CA 0.565 54.570 54.000 0.008 0.000 0.668 462 D CB -0.550 40.226 40.800 -0.041 0.000 1.060 462 D HN 0.598 nan 8.370 nan 0.000 0.429 463 L N -0.642 120.645 121.223 0.107 0.000 2.446 463 L HA 0.091 4.361 4.340 -0.118 0.000 0.219 463 L C 2.243 179.391 176.870 0.462 0.000 1.116 463 L CA 0.117 55.046 54.840 0.148 0.000 0.844 463 L CB -0.273 41.799 42.059 0.022 0.000 0.970 463 L HN 0.231 nan 8.230 nan 0.000 0.457 464 F N 2.242 122.308 119.950 0.193 0.000 2.120 464 F HA -0.300 4.160 4.527 -0.113 0.000 0.300 464 F C 2.559 178.308 175.800 -0.084 0.000 1.095 464 F CA 1.704 59.625 58.000 -0.132 0.000 1.249 464 F CB 0.051 38.978 39.000 -0.121 0.000 0.995 464 F HN 0.053 nan 8.300 nan 0.000 0.480 465 K N -0.947 119.415 120.400 -0.063 0.000 2.555 465 K HA -0.168 4.081 4.320 -0.118 0.000 0.193 465 K C 0.819 177.307 176.600 -0.187 0.000 1.032 465 K CA 1.219 57.385 56.287 -0.200 0.000 1.004 465 K CB -0.681 31.714 32.500 -0.174 0.000 0.804 465 K HN 0.395 nan 8.250 nan 0.000 0.496 466 Y N 2.388 122.758 120.300 0.115 0.000 2.462 466 Y HA 0.026 4.503 4.550 -0.121 0.000 0.261 466 Y C 1.030 177.113 175.900 0.305 0.000 1.146 466 Y CA 0.141 58.422 58.100 0.302 0.000 1.283 466 Y CB 0.264 38.964 38.460 0.399 0.000 1.090 466 Y HN 0.097 nan 8.280 nan 0.000 0.526 467 T N -2.715 111.956 114.554 0.195 0.000 2.910 467 T HA 0.264 4.543 4.350 -0.118 0.000 0.293 467 T C 1.121 175.778 174.700 -0.072 0.000 1.015 467 T CA -0.488 61.619 62.100 0.012 0.000 1.094 467 T CB 1.971 70.647 68.868 -0.320 0.000 0.968 467 T HN -0.048 nan 8.240 nan 0.000 0.521 468 V N 1.520 121.421 119.914 -0.022 0.000 2.426 468 V HA 0.265 4.315 4.120 -0.118 0.000 0.242 468 V C 1.381 177.436 176.094 -0.065 0.000 1.036 468 V CA 1.098 63.383 62.300 -0.026 0.000 1.044 468 V CB -0.466 31.368 31.823 0.017 0.000 0.688 468 V HN 1.015 nan 8.190 nan 0.000 0.462 469 K N 1.325 121.686 120.400 -0.064 0.000 3.098 469 K HA 0.282 4.532 4.320 -0.118 0.000 0.170 469 K C -2.934 173.636 176.600 -0.049 0.000 1.106 469 K CA -1.590 54.665 56.287 -0.054 0.000 0.864 469 K CB 1.534 34.018 32.500 -0.026 0.000 1.047 469 K HN 0.203 nan 8.250 nan 0.000 0.609 470 P HA 0.128 nan 4.420 nan 0.000 0.277 470 P C -0.253 177.101 177.300 0.089 0.000 1.240 470 P CA -0.382 62.716 63.100 -0.003 0.000 0.798 470 P CB 1.651 33.256 31.700 -0.159 0.000 0.979 471 R N 0.893 121.491 120.500 0.163 0.000 2.093 471 R HA 0.017 4.286 4.340 -0.118 0.000 0.224 471 R C 0.366 176.798 176.300 0.221 0.000 1.101 471 R CA 0.824 56.988 56.100 0.108 0.000 0.979 471 R CB 0.045 30.338 30.300 -0.012 0.000 0.877 471 R HN 0.549 nan 8.270 nan 0.000 0.441 472 D N -0.781 119.856 120.400 0.394 0.000 2.329 472 D HA 0.004 4.573 4.640 -0.118 0.000 0.246 472 D C 0.763 177.210 176.300 0.247 0.000 1.111 472 D CA 0.467 54.675 54.000 0.348 0.000 0.941 472 D CB 1.889 42.965 40.800 0.460 0.000 1.169 472 D HN 0.261 nan 8.370 nan 0.000 0.441 473 T N -2.959 111.639 114.554 0.073 0.000 2.969 473 T HA 0.020 4.299 4.350 -0.118 0.000 0.250 473 T C 0.391 174.906 174.700 -0.308 0.000 1.021 473 T CA -0.261 61.828 62.100 -0.020 0.000 1.003 473 T CB 0.344 69.226 68.868 0.022 0.000 1.040 473 T HN 0.137 nan 8.240 nan 0.000 0.492 474 D N 2.583 122.807 120.400 -0.294 0.000 2.249 474 D HA 0.392 4.961 4.640 -0.118 0.000 0.246 474 D C -1.800 174.184 176.300 -0.527 0.000 1.114 474 D CA -2.587 51.205 54.000 -0.347 0.000 0.854 474 D CB 2.064 42.758 40.800 -0.177 0.000 1.132 474 D HN -0.071 nan 8.370 nan 0.000 0.461 475 P HA -0.065 nan 4.420 nan 0.000 0.217 475 P C 0.492 177.729 177.300 -0.107 0.000 1.150 475 P CA 0.751 63.579 63.100 -0.454 0.000 0.832 475 P CB 0.394 31.948 31.700 -0.242 0.000 0.787 476 D N -1.154 119.166 120.400 -0.133 0.000 2.097 476 D HA -0.106 4.463 4.640 -0.118 0.000 0.195 476 D C 1.857 178.060 176.300 -0.161 0.000 0.989 476 D CA 1.479 55.414 54.000 -0.109 0.000 0.827 476 D CB -1.203 39.533 40.800 -0.107 0.000 0.966 476 D HN 0.113 nan 8.370 nan 0.000 0.456 477 T N 0.421 114.852 114.554 -0.205 0.000 2.833 477 T HA -0.147 4.132 4.350 -0.118 0.000 0.269 477 T C 1.681 176.062 174.700 -0.532 0.000 1.054 477 T CA 0.624 62.505 62.100 -0.365 0.000 1.135 477 T CB -0.373 68.336 68.868 -0.266 0.000 0.869 477 T HN 0.136 nan 8.240 nan 0.000 0.466 478 F N 1.618 121.374 119.950 -0.323 0.000 2.128 478 F HA 0.059 4.514 4.527 -0.120 0.000 0.295 478 F C 1.934 177.665 175.800 -0.115 0.000 1.100 478 F CA 0.598 58.524 58.000 -0.124 0.000 1.260 478 F CB -0.504 38.587 39.000 0.151 0.000 1.009 478 F HN 0.022 nan 8.300 nan 0.000 0.476 479 L N 1.265 122.439 121.223 -0.083 0.000 2.079 479 L HA -0.190 4.080 4.340 -0.118 0.000 0.210 479 L C 2.461 179.171 176.870 -0.265 0.000 1.081 479 L CA 2.019 56.765 54.840 -0.157 0.000 0.752 479 L CB -1.081 40.957 42.059 -0.035 0.000 0.896 479 L HN 0.246 nan 8.230 nan 0.000 0.433 480 K N -1.234 118.986 120.400 -0.300 0.000 2.009 480 K HA -0.252 3.998 4.320 -0.118 0.000 0.210 480 K C 2.087 178.489 176.600 -0.329 0.000 1.049 480 K CA 2.178 58.282 56.287 -0.304 0.000 0.929 480 K CB -0.381 31.915 32.500 -0.340 0.000 0.714 480 K HN 0.593 nan 8.250 nan 0.000 0.440 481 H N -0.077 118.694 119.070 -0.498 0.000 2.353 481 H HA -0.102 4.383 4.556 -0.118 0.000 0.300 481 H C 2.170 177.041 175.328 -0.762 0.000 1.090 481 H CA 1.154 56.708 56.048 -0.824 0.000 1.327 481 H CB 0.153 29.010 29.762 -1.508 0.000 1.383 481 H HN 0.166 nan 8.280 nan 0.000 0.508 482 I N 1.351 121.590 120.570 -0.552 0.000 2.163 482 I HA -0.224 3.876 4.170 -0.118 0.000 0.240 482 I C 2.141 178.186 176.117 -0.120 0.000 1.081 482 I CA 1.317 62.440 61.300 -0.295 0.000 1.353 482 I CB -0.852 37.012 38.000 -0.226 0.000 1.054 482 I HN 0.225 nan 8.210 nan 0.000 0.407 483 K N 0.853 121.175 120.400 -0.129 0.000 2.107 483 K HA -0.225 4.025 4.320 -0.118 0.000 0.211 483 K C 2.015 178.612 176.600 -0.005 0.000 1.049 483 K CA 1.638 57.887 56.287 -0.063 0.000 0.927 483 K CB -0.114 32.327 32.500 -0.099 0.000 0.714 483 K HN 0.335 nan 8.250 nan 0.000 0.452 484 K N 0.289 120.675 120.400 -0.022 0.000 2.296 484 K HA -0.029 4.221 4.320 -0.118 0.000 0.200 484 K C 2.029 178.758 176.600 0.214 0.000 1.048 484 K CA 0.671 57.023 56.287 0.110 0.000 0.966 484 K CB 0.182 32.620 32.500 -0.103 0.000 0.754 484 K HN -0.014 nan 8.250 nan 0.000 0.466 485 V N 1.964 121.935 119.914 0.094 0.000 2.323 485 V HA -0.209 3.840 4.120 -0.118 0.000 0.244 485 V C 2.239 178.374 176.094 0.068 0.000 1.041 485 V CA 1.223 63.584 62.300 0.102 0.000 1.025 485 V CB -0.294 31.578 31.823 0.082 0.000 0.656 485 V HN 0.217 nan 8.190 nan 0.000 0.451 486 I N 0.249 120.857 120.570 0.062 0.000 2.264 486 I HA -0.234 3.865 4.170 -0.118 0.000 0.248 486 I C 2.502 178.681 176.117 0.104 0.000 1.111 486 I CA 1.685 63.040 61.300 0.092 0.000 1.382 486 I CB -1.047 37.029 38.000 0.127 0.000 1.060 486 I HN 0.540 nan 8.210 nan 0.000 0.418 487 E N 1.382 121.646 120.200 0.105 0.000 2.017 487 E HA -0.223 4.056 4.350 -0.118 0.000 0.193 487 E C 1.835 178.469 176.600 0.057 0.000 0.997 487 E CA 1.321 57.777 56.400 0.094 0.000 0.804 487 E CB 0.108 29.894 29.700 0.144 0.000 0.757 487 E HN 0.360 nan 8.360 nan 0.000 0.448 488 K N 0.074 120.503 120.400 0.047 0.000 2.444 488 K HA 0.093 4.342 4.320 -0.118 0.000 0.193 488 K C 0.875 177.547 176.600 0.120 0.000 1.024 488 K CA 0.191 56.480 56.287 0.003 0.000 1.077 488 K CB 0.817 33.225 32.500 -0.152 0.000 0.833 488 K HN 0.114 nan 8.250 nan 0.000 0.517 489 G N 0.293 109.161 108.800 0.114 0.000 2.504 489 G HA2 -0.033 3.856 3.960 -0.118 0.000 0.257 489 G HA3 -0.033 3.856 3.960 -0.118 0.000 0.257 489 G C -1.097 173.943 174.900 0.234 0.000 1.451 489 G CA -0.323 44.861 45.100 0.141 0.000 1.059 489 G HN 0.166 nan 8.290 nan 0.000 0.550 490 Y N 0.164 120.559 120.300 0.157 0.000 2.367 490 Y HA 0.534 5.014 4.550 -0.118 0.000 0.342 490 Y C 1.462 177.506 175.900 0.240 0.000 0.979 490 Y CA -0.524 57.692 58.100 0.193 0.000 1.161 490 Y CB 1.161 39.740 38.460 0.199 0.000 1.155 490 Y HN 0.404 nan 8.280 nan 0.000 0.503 491 R N 2.752 123.106 120.500 -0.244 0.000 2.310 491 R HA 0.258 4.527 4.340 -0.118 0.000 0.199 491 R C -0.487 175.635 176.300 -0.297 0.000 0.891 491 R CA 0.128 56.137 56.100 -0.151 0.000 1.060 491 R CB 0.835 31.122 30.300 -0.021 0.000 1.188 491 R HN 0.578 nan 8.270 nan 0.000 0.607 492 E N 0.758 120.655 120.200 -0.505 0.000 2.340 492 E HA 0.278 4.557 4.350 -0.118 0.000 0.273 492 E C -1.270 175.130 176.600 -0.332 0.000 0.891 492 E CA -0.727 55.492 56.400 -0.301 0.000 0.757 492 E CB 2.429 32.053 29.700 -0.126 0.000 1.231 492 E HN -0.096 nan 8.360 nan 0.000 0.439 493 K N 0.523 120.894 120.400 -0.048 0.000 2.379 493 K HA 0.267 4.516 4.320 -0.118 0.000 0.284 493 K C 0.633 177.291 176.600 0.095 0.000 1.044 493 K CA 0.545 56.910 56.287 0.130 0.000 0.974 493 K CB 0.641 33.237 32.500 0.162 0.000 0.962 493 K HN 0.847 nan 8.250 nan 0.000 0.474 494 G N 2.180 111.070 108.800 0.150 0.000 2.137 494 G HA2 -0.304 3.585 3.960 -0.118 0.000 0.237 494 G HA3 -0.304 3.585 3.960 -0.118 0.000 0.237 494 G C 0.056 175.002 174.900 0.077 0.000 1.002 494 G CA 0.524 45.687 45.100 0.104 0.000 0.702 494 G HN 0.736 nan 8.290 nan 0.000 0.515 495 Q N -0.192 119.655 119.800 0.079 0.000 2.312 495 Q HA 0.734 5.003 4.340 -0.118 0.000 0.236 495 Q C 0.499 176.545 176.000 0.077 0.000 0.965 495 Q CA -0.201 55.629 55.803 0.045 0.000 0.894 495 Q CB 1.178 29.908 28.738 -0.014 0.000 1.225 495 Q HN 1.232 nan 8.270 nan 0.000 0.478 496 A N 3.015 125.859 122.820 0.040 0.000 2.492 496 A HA 0.271 4.521 4.320 -0.118 0.000 0.254 496 A C -0.162 177.446 177.584 0.040 0.000 1.091 496 A CA -0.516 51.538 52.037 0.029 0.000 0.768 496 A CB -0.076 18.920 19.000 -0.006 0.000 1.028 496 A HN 0.644 nan 8.150 nan 0.000 0.498 497 I N 3.668 124.271 120.570 0.054 0.000 2.269 497 I HA 0.063 4.162 4.170 -0.118 0.000 0.293 497 I C 1.437 177.530 176.117 -0.039 0.000 1.106 497 I CA 0.272 61.614 61.300 0.069 0.000 1.248 497 I CB -0.197 37.874 38.000 0.119 0.000 1.444 497 I HN 1.045 nan 8.210 nan 0.000 0.497 498 E N 5.560 125.636 120.200 -0.207 0.000 2.147 498 E HA -0.219 4.061 4.350 -0.118 0.000 0.199 498 E C -0.270 176.093 176.600 -0.394 0.000 1.005 498 E CA 1.479 57.637 56.400 -0.404 0.000 0.810 498 E CB 0.115 29.393 29.700 -0.702 0.000 0.736 498 E HN 0.504 nan 8.360 nan 0.000 0.460 499 Y N 0.961 121.259 120.300 -0.003 0.000 2.404 499 Y HA 0.181 4.661 4.550 -0.115 0.000 0.344 499 Y C 0.526 176.423 175.900 -0.005 0.000 0.995 499 Y CA -0.531 57.564 58.100 -0.009 0.000 1.201 499 Y CB 1.175 39.627 38.460 -0.014 0.000 1.151 499 Y HN -0.170 nan 8.280 nan 0.000 0.517 500 S N 2.530 118.292 115.700 0.103 0.000 2.572 500 S HA 0.374 4.774 4.470 -0.118 0.000 0.279 500 S C 1.073 175.710 174.600 0.062 0.000 1.341 500 S CA 0.326 58.561 58.200 0.059 0.000 1.043 500 S CB -0.038 63.184 63.200 0.035 0.000 0.887 500 S HN 1.316 nan 8.310 nan 0.000 0.516 501 G N 2.167 110.992 108.800 0.042 0.000 2.246 501 G HA2 -0.184 3.706 3.960 -0.118 0.000 0.273 501 G HA3 -0.184 3.706 3.960 -0.118 0.000 0.273 501 G C -0.590 174.328 174.900 0.030 0.000 1.055 501 G CA 0.402 45.521 45.100 0.031 0.000 0.851 501 G HN 0.855 nan 8.290 nan 0.000 0.500 502 L N 0.581 121.828 121.223 0.039 0.000 2.493 502 L HA 0.716 4.985 4.340 -0.118 0.000 0.265 502 L C 0.763 177.648 176.870 0.024 0.000 0.954 502 L CA 0.190 55.047 54.840 0.029 0.000 0.844 502 L CB 2.027 44.119 42.059 0.056 0.000 1.302 502 L HN 0.481 nan 8.230 nan 0.000 0.405 503 T N -0.978 113.571 114.554 -0.008 0.000 2.788 503 T HA 0.305 4.585 4.350 -0.118 0.000 0.280 503 T C 0.905 175.572 174.700 -0.054 0.000 0.984 503 T CA -0.297 61.795 62.100 -0.014 0.000 0.972 503 T CB 0.771 69.627 68.868 -0.020 0.000 1.039 503 T HN 0.673 nan 8.240 nan 0.000 0.530 504 E N 0.201 120.363 120.200 -0.063 0.000 2.077 504 E HA -0.111 4.169 4.350 -0.118 0.000 0.193 504 E C 2.182 178.486 176.600 -0.495 0.000 0.989 504 E CA 1.621 57.888 56.400 -0.222 0.000 0.800 504 E CB -0.394 29.265 29.700 -0.069 0.000 0.746 504 E HN 0.730 nan 8.360 nan 0.000 0.452 505 T N 0.881 115.279 114.554 -0.261 0.000 2.995 505 T HA -0.104 4.176 4.350 -0.118 0.000 0.269 505 T C 1.663 176.119 174.700 -0.406 0.000 1.091 505 T CA 0.810 62.755 62.100 -0.258 0.000 1.128 505 T CB -0.013 68.865 68.868 0.018 0.000 0.891 505 T HN 0.166 nan 8.240 nan 0.000 0.492 506 Q N -0.080 119.553 119.800 -0.279 0.000 2.163 506 Q HA 0.146 4.416 4.340 -0.118 0.000 0.198 506 Q C 2.173 178.039 176.000 -0.223 0.000 0.954 506 Q CA 0.546 56.200 55.803 -0.248 0.000 0.851 506 Q CB -0.159 28.496 28.738 -0.138 0.000 0.928 506 Q HN 0.304 nan 8.270 nan 0.000 0.459 507 L N 1.019 122.134 121.223 -0.180 0.000 2.093 507 L HA -0.140 4.129 4.340 -0.118 0.000 0.208 507 L C 2.337 179.146 176.870 -0.101 0.000 1.085 507 L CA 1.661 56.442 54.840 -0.098 0.000 0.755 507 L CB -0.326 41.768 42.059 0.059 0.000 0.904 507 L HN 0.032 nan 8.230 nan 0.000 0.435 508 R N -0.580 119.768 120.500 -0.253 0.000 2.083 508 R HA -0.192 4.077 4.340 -0.118 0.000 0.237 508 R C 2.154 178.406 176.300 -0.081 0.000 1.137 508 R CA 1.607 57.648 56.100 -0.099 0.000 0.951 508 R CB -0.405 29.688 30.300 -0.345 0.000 0.851 508 R HN 0.497 nan 8.270 nan 0.000 0.434 509 A N 0.440 123.000 122.820 -0.433 0.000 1.898 509 A HA -0.051 4.198 4.320 -0.118 0.000 0.216 509 A C 2.342 179.927 177.584 0.001 0.000 1.181 509 A CA 1.536 53.341 52.037 -0.387 0.000 0.620 509 A CB -0.755 17.825 19.000 -0.700 0.000 0.819 509 A HN 0.542 nan 8.150 nan 0.000 0.442 510 A N -0.840 121.924 122.820 -0.094 0.000 1.933 510 A HA -0.078 4.172 4.320 -0.118 0.000 0.218 510 A C 2.290 179.791 177.584 -0.139 0.000 1.175 510 A CA 2.277 54.249 52.037 -0.107 0.000 0.628 510 A CB -1.239 17.666 19.000 -0.160 0.000 0.814 510 A HN 0.436 nan 8.150 nan 0.000 0.444 511 T N -0.446 114.022 114.554 -0.143 0.000 2.708 511 T HA -0.188 4.091 4.350 -0.118 0.000 0.266 511 T C 2.101 176.548 174.700 -0.422 0.000 1.037 511 T CA 1.763 63.698 62.100 -0.275 0.000 1.146 511 T CB -0.275 68.397 68.868 -0.325 0.000 0.865 511 T HN 0.572 nan 8.240 nan 0.000 0.435 512 Q N 0.856 120.477 119.800 -0.298 0.000 2.061 512 Q HA -0.074 4.195 4.340 -0.118 0.000 0.204 512 Q C 2.128 177.905 176.000 -0.372 0.000 0.984 512 Q CA 1.379 57.051 55.803 -0.219 0.000 0.846 512 Q CB -0.818 28.068 28.738 0.246 0.000 0.902 512 Q HN 0.424 nan 8.270 nan 0.000 0.421 513 L N 0.058 121.123 121.223 -0.263 0.000 2.131 513 L HA -0.008 4.261 4.340 -0.118 0.000 0.210 513 L C 2.044 178.811 176.870 -0.171 0.000 1.092 513 L CA 2.069 56.700 54.840 -0.348 0.000 0.759 513 L CB -0.939 40.821 42.059 -0.498 0.000 0.903 513 L HN 0.292 nan 8.230 nan 0.000 0.435 514 A N -0.706 122.014 122.820 -0.167 0.000 2.015 514 A HA -0.116 4.133 4.320 -0.118 0.000 0.219 514 A C 2.097 179.722 177.584 0.069 0.000 1.163 514 A CA 1.513 53.494 52.037 -0.094 0.000 0.646 514 A CB -0.614 18.331 19.000 -0.091 0.000 0.806 514 A HN 0.408 nan 8.150 nan 0.000 0.448 515 I N -1.308 119.255 120.570 -0.012 0.000 2.233 515 I HA -0.165 3.935 4.170 -0.118 0.000 0.243 515 I C 2.267 178.487 176.117 0.171 0.000 1.093 515 I CA 1.216 62.569 61.300 0.088 0.000 1.380 515 I CB -1.668 36.313 38.000 -0.032 0.000 1.067 515 I HN 0.357 nan 8.210 nan 0.000 0.413 516 Y N 0.232 120.575 120.300 0.071 0.000 2.256 516 Y HA -0.283 4.220 4.550 -0.078 0.000 0.288 516 Y C 2.684 178.591 175.900 0.013 0.000 1.155 516 Y CA 0.715 58.846 58.100 0.051 0.000 1.203 516 Y CB -1.662 36.840 38.460 0.069 0.000 0.980 516 Y HN 0.189 nan 8.280 nan 0.000 0.530 517 Y N -0.582 119.696 120.300 -0.037 0.000 2.114 517 Y HA -0.329 4.150 4.550 -0.117 0.000 0.282 517 Y C 1.872 177.601 175.900 -0.285 0.000 1.165 517 Y CA 1.998 59.929 58.100 -0.283 0.000 1.148 517 Y CB -0.633 37.491 38.460 -0.560 0.000 0.972 517 Y HN 0.009 nan 8.280 nan 0.000 0.504 518 F N -1.180 118.903 119.950 0.223 0.000 2.317 518 F HA -0.043 4.414 4.527 -0.117 0.000 0.293 518 F C 2.682 178.674 175.800 0.319 0.000 1.085 518 F CA 1.360 59.521 58.000 0.268 0.000 1.390 518 F CB -1.093 38.082 39.000 0.292 0.000 1.077 518 F HN 0.083 nan 8.300 nan 0.000 0.517 519 T N -3.505 111.267 114.554 0.362 0.000 2.937 519 T HA -0.045 4.235 4.350 -0.118 0.000 0.260 519 T C 1.145 175.880 174.700 0.058 0.000 1.051 519 T CA 1.343 63.527 62.100 0.141 0.000 1.141 519 T CB -0.170 68.616 68.868 -0.137 0.000 0.879 519 T HN 0.129 nan 8.240 nan 0.000 0.459 520 D N 0.489 120.936 120.400 0.078 0.000 2.563 520 D HA 0.269 4.838 4.640 -0.118 0.000 0.237 520 D C -0.260 176.028 176.300 -0.020 0.000 1.282 520 D CA -0.077 53.937 54.000 0.024 0.000 0.816 520 D CB 0.637 41.444 40.800 0.012 0.000 1.066 520 D HN 0.255 nan 8.370 nan 0.000 0.501 521 S N 0.781 116.432 115.700 -0.081 0.000 3.559 521 S HA -0.202 4.197 4.470 -0.118 0.000 0.369 521 S C 0.473 174.931 174.600 -0.236 0.000 0.987 521 S CA 0.431 58.503 58.200 -0.214 0.000 1.187 521 S CB -1.249 61.858 63.200 -0.154 0.000 0.914 521 S HN 0.545 nan 8.310 nan 0.000 0.480 522 A N 0.998 123.694 122.820 -0.205 0.000 2.425 522 A HA 0.514 4.763 4.320 -0.118 0.000 0.249 522 A C 0.560 177.985 177.584 -0.265 0.000 1.084 522 A CA -0.164 51.706 52.037 -0.278 0.000 0.781 522 A CB 0.380 19.292 19.000 -0.148 0.000 1.019 522 A HN 0.382 nan 8.150 nan 0.000 0.490 523 E N 1.213 121.240 120.200 -0.288 0.000 2.242 523 E HA 0.351 4.631 4.350 -0.118 0.000 0.275 523 E C -0.699 175.836 176.600 -0.109 0.000 1.002 523 E CA -0.407 55.902 56.400 -0.151 0.000 0.841 523 E CB 1.467 31.075 29.700 -0.154 0.000 1.109 523 E HN 0.562 nan 8.360 nan 0.000 0.394 524 L N 2.308 123.515 121.223 -0.026 0.000 2.783 524 L HA 0.263 4.532 4.340 -0.118 0.000 0.235 524 L C 0.242 177.078 176.870 -0.058 0.000 1.260 524 L CA -0.113 54.689 54.840 -0.062 0.000 1.184 524 L CB 0.051 42.056 42.059 -0.090 0.000 1.472 524 L HN 0.192 nan 8.230 nan 0.000 0.426 525 D N 0.867 121.230 120.400 -0.060 0.000 2.787 525 D HA 0.076 4.646 4.640 -0.118 0.000 0.246 525 D C 0.523 176.807 176.300 -0.026 0.000 1.150 525 D CA -0.412 53.563 54.000 -0.042 0.000 0.864 525 D CB 2.423 43.197 40.800 -0.044 0.000 1.481 525 D HN 0.124 nan 8.370 nan 0.000 0.509 526 K N 2.664 123.058 120.400 -0.011 0.000 2.032 526 K HA -0.200 4.050 4.320 -0.118 0.000 0.209 526 K C 0.625 177.234 176.600 0.014 0.000 1.048 526 K CA 1.860 58.152 56.287 0.009 0.000 0.927 526 K CB 0.206 32.710 32.500 0.007 0.000 0.712 526 K HN 0.370 nan 8.250 nan 0.000 0.441 527 D N 0.127 120.529 120.400 0.003 0.000 2.144 527 D HA -0.104 4.465 4.640 -0.118 0.000 0.200 527 D C 1.381 177.684 176.300 0.005 0.000 0.978 527 D CA 1.274 55.277 54.000 0.005 0.000 0.833 527 D CB 0.084 40.882 40.800 -0.003 0.000 0.961 527 D HN 0.164 nan 8.370 nan 0.000 0.470 528 K N -0.347 120.046 120.400 -0.012 0.000 2.444 528 K HA 0.218 4.468 4.320 -0.118 0.000 0.193 528 K C 1.187 177.778 176.600 -0.015 0.000 1.024 528 K CA 0.088 56.359 56.287 -0.026 0.000 1.077 528 K CB 0.371 32.832 32.500 -0.065 0.000 0.833 528 K HN 0.131 nan 8.250 nan 0.000 0.517 529 L N 0.611 121.850 121.223 0.026 0.000 2.640 529 L HA 0.056 4.325 4.340 -0.118 0.000 0.230 529 L C 1.727 178.711 176.870 0.190 0.000 1.123 529 L CA 0.141 55.054 54.840 0.121 0.000 0.900 529 L CB 0.097 42.232 42.059 0.126 0.000 1.146 529 L HN 0.117 nan 8.230 nan 0.000 0.484 530 K N -1.064 119.406 120.400 0.116 0.000 2.362 530 K HA -0.103 4.146 4.320 -0.118 0.000 0.200 530 K C 0.158 176.815 176.600 0.095 0.000 1.046 530 K CA 1.190 57.536 56.287 0.098 0.000 0.952 530 K CB 0.095 32.630 32.500 0.058 0.000 0.753 530 K HN 0.149 nan 8.250 nan 0.000 0.466 531 D N -0.166 120.298 120.400 0.107 0.000 2.599 531 D HA 0.017 4.587 4.640 -0.118 0.000 0.249 531 D C -1.267 175.081 176.300 0.079 0.000 1.313 531 D CA -0.322 53.718 54.000 0.067 0.000 0.815 531 D CB 0.223 41.040 40.800 0.028 0.000 1.077 531 D HN 0.179 nan 8.370 nan 0.000 0.492 532 Y N 2.469 122.797 120.300 0.046 0.000 2.751 532 Y HA 0.109 4.606 4.550 -0.087 0.000 0.333 532 Y C 0.424 176.481 175.900 0.261 0.000 1.122 532 Y CA -0.278 57.873 58.100 0.085 0.000 1.367 532 Y CB -0.819 37.736 38.460 0.158 0.000 1.242 532 Y HN 0.131 nan 8.280 nan 0.000 0.505 533 H N 2.911 121.913 119.070 -0.112 0.000 2.820 533 H HA -0.205 4.318 4.556 -0.055 0.000 0.295 533 H C 1.422 176.719 175.328 -0.052 0.000 1.187 533 H CA 0.988 56.975 56.048 -0.103 0.000 1.144 533 H CB -1.423 28.237 29.762 -0.170 0.000 1.354 533 H HN 1.040 nan 8.280 nan 0.000 0.395 534 G N -0.687 108.138 108.800 0.042 0.000 2.153 534 G HA2 -0.355 3.535 3.960 -0.118 0.000 0.252 534 G HA3 -0.355 3.535 3.960 -0.118 0.000 0.252 534 G C 0.628 175.496 174.900 -0.053 0.000 0.994 534 G CA 0.493 45.573 45.100 -0.033 0.000 0.698 534 G HN 0.452 nan 8.290 nan 0.000 0.521 535 F N 1.042 121.092 119.950 0.168 0.000 2.811 535 F HA 0.281 4.726 4.527 -0.137 0.000 0.301 535 F C 2.463 178.336 175.800 0.122 0.000 1.151 535 F CA 0.910 59.019 58.000 0.181 0.000 1.412 535 F CB 0.189 39.361 39.000 0.287 0.000 1.113 535 F HN 0.217 nan 8.300 nan 0.000 0.579 536 G N -0.884 108.054 108.800 0.229 0.000 2.625 536 G HA2 -0.156 3.733 3.960 -0.118 0.000 0.214 536 G HA3 -0.156 3.733 3.960 -0.118 0.000 0.214 536 G C 0.322 175.274 174.900 0.087 0.000 1.132 536 G CA 0.295 45.478 45.100 0.138 0.000 0.782 536 G HN 0.237 nan 8.290 nan 0.000 0.538 540 D N -0.118 120.281 120.400 -0.001 0.000 2.264 540 D HA -0.032 4.537 4.640 -0.118 0.000 0.208 540 D C 0.925 177.212 176.300 -0.021 0.000 0.966 540 D CA 1.260 55.255 54.000 -0.009 0.000 0.864 540 D CB -0.071 40.725 40.800 -0.006 0.000 0.933 540 D HN 0.537 nan 8.370 nan 0.000 0.499 541 S N -0.063 115.626 115.700 -0.020 0.000 2.368 541 S HA -0.089 4.310 4.470 -0.118 0.000 0.224 541 S C 2.101 176.671 174.600 -0.051 0.000 1.029 541 S CA 1.078 59.262 58.200 -0.027 0.000 0.988 541 S CB -0.192 62.999 63.200 -0.015 0.000 0.838 541 S HN 0.281 nan 8.310 nan 0.000 0.462 542 T N 2.612 117.135 114.554 -0.051 0.000 2.812 542 T HA 0.049 4.328 4.350 -0.118 0.000 0.264 542 T C 1.802 176.449 174.700 -0.087 0.000 1.042 542 T CA 0.819 62.873 62.100 -0.076 0.000 1.140 542 T CB -0.417 68.414 68.868 -0.061 0.000 0.870 542 T HN 0.175 nan 8.240 nan 0.000 0.445 543 L N 1.410 122.599 121.223 -0.055 0.000 2.042 543 L HA -0.056 4.214 4.340 -0.118 0.000 0.210 543 L C 2.600 179.411 176.870 -0.098 0.000 1.076 543 L CA 1.849 56.650 54.840 -0.064 0.000 0.749 543 L CB -0.746 41.291 42.059 -0.035 0.000 0.893 543 L HN 0.236 nan 8.230 nan 0.000 0.432 544 A N -1.236 121.531 122.820 -0.089 0.000 1.908 544 A HA -0.168 4.081 4.320 -0.118 0.000 0.218 544 A C 2.231 179.725 177.584 -0.149 0.000 1.181 544 A CA 2.055 54.033 52.037 -0.098 0.000 0.627 544 A CB -1.093 17.866 19.000 -0.068 0.000 0.818 544 A HN 0.308 nan 8.150 nan 0.000 0.445 545 V N -0.216 119.577 119.914 -0.201 0.000 2.515 545 V HA -0.204 3.845 4.120 -0.118 0.000 0.250 545 V C 2.998 178.905 176.094 -0.311 0.000 1.058 545 V CA 1.682 63.769 62.300 -0.355 0.000 1.064 545 V CB -1.182 30.346 31.823 -0.492 0.000 0.675 545 V HN 0.617 nan 8.190 nan 0.000 0.461 546 A N -0.230 122.454 122.820 -0.226 0.000 1.933 546 A HA -0.241 4.008 4.320 -0.118 0.000 0.218 546 A C 2.327 179.775 177.584 -0.227 0.000 1.175 546 A CA 1.946 53.859 52.037 -0.208 0.000 0.628 546 A CB -0.401 18.494 19.000 -0.176 0.000 0.814 546 A HN 0.521 nan 8.150 nan 0.000 0.444 547 K N -0.530 119.747 120.400 -0.206 0.000 2.026 547 K HA -0.039 4.211 4.320 -0.118 0.000 0.208 547 K C 1.833 178.327 176.600 -0.178 0.000 1.048 547 K CA 1.481 57.641 56.287 -0.211 0.000 0.929 547 K CB -0.356 32.052 32.500 -0.153 0.000 0.713 547 K HN 0.527 nan 8.250 nan 0.000 0.439 548 I N 1.320 121.803 120.570 -0.144 0.000 2.208 548 I HA -0.322 3.778 4.170 -0.118 0.000 0.245 548 I C 2.210 178.305 176.117 -0.037 0.000 1.097 548 I CA 1.256 62.507 61.300 -0.082 0.000 1.363 548 I CB -0.267 37.679 38.000 -0.090 0.000 1.051 548 I HN 0.169 nan 8.210 nan 0.000 0.413 549 L N -0.182 120.988 121.223 -0.088 0.000 2.046 549 L HA -0.205 4.065 4.340 -0.118 0.000 0.208 549 L C 2.551 179.444 176.870 0.038 0.000 1.077 549 L CA 1.090 55.928 54.840 -0.002 0.000 0.747 549 L CB -0.542 41.480 42.059 -0.062 0.000 0.896 549 L HN 0.091 nan 8.230 nan 0.000 0.432 550 V N -0.315 119.527 119.914 -0.120 0.000 2.358 550 V HA -0.240 3.809 4.120 -0.118 0.000 0.246 550 V C 2.245 178.270 176.094 -0.114 0.000 1.047 550 V CA 1.672 63.842 62.300 -0.218 0.000 1.035 550 V CB -0.455 30.893 31.823 -0.791 0.000 0.658 550 V HN 0.453 nan 8.190 nan 0.000 0.452 551 E N -0.994 119.147 120.200 -0.099 0.000 2.204 551 E HA -0.213 4.066 4.350 -0.118 0.000 0.194 551 E C 2.022 178.650 176.600 0.047 0.000 0.989 551 E CA 1.241 57.620 56.400 -0.036 0.000 0.824 551 E CB -0.163 29.518 29.700 -0.031 0.000 0.756 551 E HN 0.768 nan 8.360 nan 0.000 0.477 552 Y N 1.159 121.448 120.300 -0.019 0.000 2.220 552 Y HA -0.069 4.410 4.550 -0.119 0.000 0.291 552 Y C 2.192 178.107 175.900 0.024 0.000 1.129 552 Y CA 1.124 59.230 58.100 0.010 0.000 1.161 552 Y CB -0.433 38.039 38.460 0.020 0.000 0.997 552 Y HN -0.029 nan 8.280 nan 0.000 0.522 553 A N 0.385 123.157 122.820 -0.081 0.000 1.908 553 A HA -0.267 3.983 4.320 -0.118 0.000 0.218 553 A C 2.085 179.611 177.584 -0.096 0.000 1.181 553 A CA 2.157 54.110 52.037 -0.139 0.000 0.627 553 A CB -0.744 18.269 19.000 0.022 0.000 0.818 553 A HN 0.679 nan 8.150 nan 0.000 0.445 554 Q N -0.102 119.658 119.800 -0.066 0.000 2.389 554 Q HA -0.023 4.246 4.340 -0.118 0.000 0.204 554 Q C 0.055 176.059 176.000 0.006 0.000 0.944 554 Q CA 0.392 56.180 55.803 -0.025 0.000 0.908 554 Q CB -0.125 28.600 28.738 -0.022 0.000 1.002 554 Q HN 0.902 nan 8.270 nan 0.000 0.493 555 D N -1.115 119.249 120.400 -0.060 0.000 2.363 555 D HA -0.008 4.561 4.640 -0.118 0.000 0.240 555 D C 0.410 176.670 176.300 -0.067 0.000 1.236 555 D CA -0.055 53.915 54.000 -0.050 0.000 0.927 555 D CB 0.790 41.567 40.800 -0.038 0.000 1.150 555 D HN -0.266 nan 8.370 nan 0.000 0.458 556 S N -0.499 115.178 115.700 -0.038 0.000 2.489 556 S HA -0.045 4.355 4.470 -0.118 0.000 0.228 556 S C 0.429 174.996 174.600 -0.056 0.000 0.995 556 S CA -0.226 57.953 58.200 -0.036 0.000 0.934 556 S CB -0.595 62.596 63.200 -0.016 0.000 0.771 556 S HN 0.448 nan 8.310 nan 0.000 0.522 557 N N 3.336 121.995 118.700 -0.069 0.000 2.357 557 N HA 0.085 4.755 4.740 -0.118 0.000 0.257 557 N C -2.508 172.945 175.510 -0.094 0.000 1.250 557 N CA -0.652 52.364 53.050 -0.057 0.000 0.862 557 N CB 0.142 38.621 38.487 -0.014 0.000 1.066 557 N HN 0.216 nan 8.380 nan 0.000 0.468 558 P HA 0.205 nan 4.420 nan 0.000 0.274 558 P C -2.590 174.674 177.300 -0.059 0.000 1.237 558 P CA -1.146 61.914 63.100 -0.067 0.000 0.793 558 P CB -0.123 31.551 31.700 -0.044 0.000 0.977 559 P HA 0.122 nan 4.420 nan 0.000 0.271 559 P C 0.594 177.886 177.300 -0.013 0.000 1.216 559 P CA 0.086 63.158 63.100 -0.046 0.000 0.771 559 P CB 0.836 32.487 31.700 -0.083 0.000 0.864 560 Q N 1.374 121.193 119.800 0.032 0.000 2.163 560 Q HA 0.114 4.383 4.340 -0.118 0.000 0.198 560 Q C 0.792 176.784 176.000 -0.013 0.000 0.954 560 Q CA 0.693 56.509 55.803 0.021 0.000 0.851 560 Q CB -0.010 28.758 28.738 0.051 0.000 0.928 560 Q HN 0.531 nan 8.270 nan 0.000 0.459 561 L N 2.140 123.351 121.223 -0.021 0.000 2.410 561 L HA 0.030 4.299 4.340 -0.118 0.000 0.273 561 L C 1.788 178.578 176.870 -0.134 0.000 1.152 561 L CA 0.025 54.825 54.840 -0.066 0.000 0.855 561 L CB 0.841 42.870 42.059 -0.050 0.000 1.129 561 L HN 0.222 nan 8.230 nan 0.000 0.463 562 T N -1.507 112.929 114.554 -0.197 0.000 2.894 562 T HA 0.048 4.327 4.350 -0.118 0.000 0.258 562 T C 0.481 174.931 174.700 -0.416 0.000 1.043 562 T CA 0.403 62.352 62.100 -0.253 0.000 1.141 562 T CB 0.300 69.036 68.868 -0.220 0.000 0.873 562 T HN 0.529 nan 8.240 nan 0.000 0.449 563 D N -0.279 119.709 120.400 -0.688 0.000 2.602 563 D HA 0.633 5.202 4.640 -0.118 0.000 0.236 563 D C -1.263 174.593 176.300 -0.739 0.000 1.209 563 D CA -0.553 52.862 54.000 -0.974 0.000 0.831 563 D CB 2.531 42.152 40.800 -1.965 0.000 1.478 563 D HN 0.212 nan 8.370 nan 0.000 0.438 564 L N 0.731 121.741 121.223 -0.355 0.000 2.393 564 L HA 0.349 4.619 4.340 -0.118 0.000 0.260 564 L C -0.562 176.504 176.870 0.326 0.000 1.002 564 L CA -1.020 53.876 54.840 0.094 0.000 0.818 564 L CB 2.330 44.443 42.059 0.090 0.000 1.369 564 L HN 0.159 nan 8.230 nan 0.000 0.412 565 D N 1.147 121.819 120.400 0.454 0.000 2.372 565 D HA 0.335 4.904 4.640 -0.118 0.000 0.243 565 D C -1.027 175.321 176.300 0.081 0.000 1.121 565 D CA 0.634 54.810 54.000 0.294 0.000 0.898 565 D CB 1.466 42.401 40.800 0.225 0.000 1.202 565 D HN 0.158 nan 8.370 nan 0.000 0.428 566 F N 1.279 120.983 119.950 -0.409 0.000 2.588 566 F HA 0.513 4.968 4.527 -0.120 0.000 0.310 566 F C -1.578 173.806 175.800 -0.693 0.000 1.082 566 F CA -0.874 56.872 58.000 -0.424 0.000 0.929 566 F CB 1.364 40.145 39.000 -0.365 0.000 1.254 566 F HN 0.115 nan 8.300 nan 0.000 0.455 567 F N 5.644 125.250 119.950 -0.573 0.000 2.561 567 F HA 0.613 5.068 4.527 -0.119 0.000 0.313 567 F C -0.853 174.868 175.800 -0.132 0.000 1.126 567 F CA -0.799 57.077 58.000 -0.205 0.000 0.918 567 F CB 1.836 40.696 39.000 -0.233 0.000 1.199 567 F HN 0.132 nan 8.300 nan 0.000 0.444 568 I N 4.976 125.740 120.570 0.324 0.000 2.406 568 I HA 0.423 4.522 4.170 -0.118 0.000 0.290 568 I C -2.438 173.868 176.117 0.315 0.000 0.999 568 I CA -2.228 59.273 61.300 0.335 0.000 1.124 568 I CB 2.024 40.239 38.000 0.358 0.000 1.289 568 I HN 0.257 nan 8.210 nan 0.000 0.441 569 P HA 0.124 nan 4.420 nan 0.000 0.276 569 P C -0.586 176.646 177.300 -0.114 0.000 1.261 569 P CA -0.412 62.379 63.100 -0.515 0.000 0.800 569 P CB 0.599 31.995 31.700 -0.507 0.000 1.066 570 N N -0.230 118.302 118.700 -0.279 0.000 2.346 570 N HA 0.040 4.709 4.740 -0.118 0.000 0.225 570 N C -0.412 174.937 175.510 -0.268 0.000 1.144 570 N CA -0.218 52.587 53.050 -0.408 0.000 0.837 570 N CB -0.731 37.448 38.487 -0.514 0.000 1.069 570 N HN 0.234 nan 8.380 nan 0.000 0.487 571 N N 0.843 119.455 118.700 -0.147 0.000 2.572 571 N HA 0.034 4.703 4.740 -0.118 0.000 0.287 571 N C -0.567 175.023 175.510 0.134 0.000 1.136 571 N CA -0.352 52.696 53.050 -0.003 0.000 0.900 571 N CB 0.877 39.371 38.487 0.012 0.000 1.484 571 N HN 0.179 nan 8.380 nan 0.000 0.526 572 N N 2.817 121.584 118.700 0.111 0.000 2.571 572 N HA -0.046 4.624 4.740 -0.118 0.000 0.189 572 N C 0.450 176.040 175.510 0.133 0.000 1.154 572 N CA 0.678 53.807 53.050 0.132 0.000 0.907 572 N CB 0.091 38.633 38.487 0.093 0.000 0.977 572 N HN 0.531 nan 8.380 nan 0.000 0.449 573 K N -0.979 119.512 120.400 0.152 0.000 2.400 573 K HA 0.048 4.298 4.320 -0.118 0.000 0.194 573 K C -0.422 176.177 176.600 -0.001 0.000 1.033 573 K CA 0.228 56.553 56.287 0.064 0.000 1.021 573 K CB 0.080 32.589 32.500 0.015 0.000 0.808 573 K HN 0.192 nan 8.250 nan 0.000 0.505 574 Y N 2.196 122.525 120.300 0.049 0.000 2.352 574 Y HA 0.078 4.568 4.550 -0.101 0.000 0.326 574 Y C 0.533 176.494 175.900 0.102 0.000 1.166 574 Y CA -1.124 57.012 58.100 0.060 0.000 1.182 574 Y CB 0.945 39.423 38.460 0.030 0.000 1.216 574 Y HN 0.020 nan 8.280 nan 0.000 0.474 575 Q N 0.837 120.783 119.800 0.243 0.000 2.299 575 Q HA 0.444 4.713 4.340 -0.118 0.000 0.246 575 Q C -0.552 175.614 176.000 0.277 0.000 0.935 575 Q CA -0.658 55.283 55.803 0.231 0.000 0.887 575 Q CB 1.065 29.900 28.738 0.161 0.000 1.223 575 Q HN 0.565 nan 8.270 nan 0.000 0.439 576 S N 1.719 117.590 115.700 0.285 0.000 2.614 576 S HA 0.443 4.843 4.470 -0.118 0.000 0.265 576 S C -0.199 174.380 174.600 -0.036 0.000 1.303 576 S CA -0.611 57.665 58.200 0.126 0.000 1.000 576 S CB 0.338 63.612 63.200 0.124 0.000 0.935 576 S HN 0.493 nan 8.310 nan 0.000 0.551 577 L N 2.187 123.161 121.223 -0.415 0.000 2.409 577 L HA 0.536 4.806 4.340 -0.118 0.000 0.272 577 L C -0.862 175.738 176.870 -0.450 0.000 0.980 577 L CA -0.765 53.918 54.840 -0.262 0.000 0.826 577 L CB 1.441 43.380 42.059 -0.200 0.000 1.268 577 L HN 0.462 nan 8.230 nan 0.000 0.407 578 I N 2.428 122.978 120.570 -0.034 0.000 2.352 578 I HA 0.507 4.607 4.170 -0.118 0.000 0.290 578 I C 0.775 177.065 176.117 0.290 0.000 1.036 578 I CA 0.275 61.693 61.300 0.197 0.000 1.336 578 I CB 1.137 39.419 38.000 0.470 0.000 1.407 578 I HN 0.587 nan 8.210 nan 0.000 0.497 579 G N 3.983 112.971 108.800 0.313 0.000 2.599 579 G HA2 0.377 4.267 3.960 -0.118 0.000 0.264 579 G HA3 0.377 4.267 3.960 -0.118 0.000 0.264 579 G C 0.632 175.710 174.900 0.297 0.000 1.200 579 G CA 0.258 45.561 45.100 0.338 0.000 0.896 579 G HN 0.739 nan 8.290 nan 0.000 0.536 580 T N -2.589 112.115 114.554 0.250 0.000 3.015 580 T HA 0.212 4.491 4.350 -0.118 0.000 0.250 580 T C 0.948 175.776 174.700 0.213 0.000 1.057 580 T CA 0.303 62.537 62.100 0.224 0.000 1.066 580 T CB 0.093 69.064 68.868 0.171 0.000 0.959 580 T HN 0.505 nan 8.240 nan 0.000 0.488 581 Q N -0.249 119.710 119.800 0.265 0.000 2.293 581 Q HA 0.460 4.730 4.340 -0.118 0.000 0.216 581 Q C -1.372 174.901 176.000 0.456 0.000 1.003 581 Q CA -1.123 54.866 55.803 0.309 0.000 0.995 581 Q CB 1.705 30.662 28.738 0.365 0.000 1.172 581 Q HN 0.553 nan 8.270 nan 0.000 0.518 582 W N 0.720 122.099 121.300 0.132 0.000 2.934 582 W HA 0.306 4.895 4.660 -0.119 0.000 0.333 582 W C -1.801 174.714 176.519 -0.007 0.000 1.035 582 W CA -0.395 57.022 57.345 0.119 0.000 1.256 582 W CB 1.086 30.570 29.460 0.040 0.000 1.306 582 W HN 0.779 nan 8.180 nan 0.000 0.430 583 H N 6.287 125.062 119.070 -0.491 0.000 2.418 583 H HA 0.233 4.719 4.556 -0.118 0.000 0.238 583 H C -1.688 173.220 175.328 -0.701 0.000 1.403 583 H CA -1.710 54.054 56.048 -0.474 0.000 1.419 583 H CB 0.936 30.601 29.762 -0.161 0.000 1.463 583 H HN 0.163 nan 8.280 nan 0.000 0.515 584 P HA -0.073 nan 4.420 nan 0.000 0.237 584 P C 0.504 177.620 177.300 -0.306 0.000 1.178 584 P CA 0.603 63.258 63.100 -0.741 0.000 0.766 584 P CB 0.669 32.015 31.700 -0.590 0.000 0.876 585 E N 0.606 120.680 120.200 -0.211 0.000 2.072 585 E HA -0.139 4.140 4.350 -0.118 0.000 0.191 585 E C 1.418 177.977 176.600 -0.068 0.000 0.985 585 E CA 1.231 57.570 56.400 -0.103 0.000 0.801 585 E CB -0.635 29.030 29.700 -0.059 0.000 0.750 585 E HN 0.301 nan 8.360 nan 0.000 0.452 586 D N 0.001 120.378 120.400 -0.037 0.000 2.349 586 D HA 0.036 4.605 4.640 -0.118 0.000 0.215 586 D C 0.130 176.396 176.300 -0.055 0.000 1.016 586 D CA 0.292 54.291 54.000 -0.001 0.000 0.870 586 D CB 0.266 41.121 40.800 0.092 0.000 0.917 586 D HN 0.164 nan 8.370 nan 0.000 0.524 587 L N 1.369 122.514 121.223 -0.129 0.000 2.307 587 L HA 0.351 4.620 4.340 -0.118 0.000 0.282 587 L C 0.343 177.141 176.870 -0.119 0.000 1.051 587 L CA -0.859 53.875 54.840 -0.176 0.000 0.804 587 L CB 1.801 43.711 42.059 -0.248 0.000 1.197 587 L HN -0.202 nan 8.230 nan 0.000 0.431 588 V N -1.504 118.346 119.914 -0.107 0.000 3.103 588 V HA 0.497 4.547 4.120 -0.118 0.000 0.318 588 V C -0.414 175.622 176.094 -0.096 0.000 1.114 588 V CA -1.005 61.241 62.300 -0.089 0.000 1.020 588 V CB 2.133 33.910 31.823 -0.077 0.000 1.085 588 V HN 0.568 nan 8.190 nan 0.000 0.446 589 D N 2.280 122.620 120.400 -0.100 0.000 2.343 589 D HA 0.335 4.905 4.640 -0.118 0.000 0.255 589 D C -0.579 175.640 176.300 -0.136 0.000 1.187 589 D CA 0.222 54.149 54.000 -0.122 0.000 0.875 589 D CB 1.166 41.883 40.800 -0.138 0.000 1.136 589 D HN 0.365 nan 8.370 nan 0.000 0.469 590 I N 4.179 124.673 120.570 -0.127 0.000 2.354 590 I HA 0.217 4.316 4.170 -0.118 0.000 0.292 590 I C 0.353 176.374 176.117 -0.160 0.000 0.989 590 I CA -0.789 60.444 61.300 -0.112 0.000 1.188 590 I CB 1.396 39.370 38.000 -0.044 0.000 1.342 590 I HN 0.138 nan 8.210 nan 0.000 0.457 591 I N 6.362 126.802 120.570 -0.217 0.000 2.291 591 I HA 0.303 4.402 4.170 -0.118 0.000 0.292 591 I C 0.599 176.681 176.117 -0.059 0.000 1.064 591 I CA -0.149 60.998 61.300 -0.255 0.000 1.269 591 I CB -0.006 37.688 38.000 -0.511 0.000 1.418 591 I HN 0.643 nan 8.210 nan 0.000 0.485 595 D N 1.807 122.276 120.400 0.115 0.000 2.198 595 D HA 0.206 4.776 4.640 -0.118 0.000 0.245 595 D C -0.565 175.871 176.300 0.227 0.000 1.079 595 D CA -0.300 53.773 54.000 0.122 0.000 0.854 595 D CB 1.260 42.052 40.800 -0.014 0.000 1.148 595 D HN 0.074 nan 8.370 nan 0.000 0.456 596 K N 2.134 122.659 120.400 0.208 0.000 2.262 596 K HA 0.164 4.414 4.320 -0.118 0.000 0.282 596 K C -0.271 176.429 176.600 0.166 0.000 1.066 596 K CA -0.703 55.684 56.287 0.167 0.000 0.901 596 K CB 0.643 33.197 32.500 0.088 0.000 1.089 596 K HN 0.245 nan 8.250 nan 0.000 0.476 597 K N 3.049 123.492 120.400 0.071 0.000 2.270 597 K HA 0.007 4.256 4.320 -0.118 0.000 0.276 597 K C -0.377 176.134 176.600 -0.149 0.000 1.023 597 K CA -0.358 55.751 56.287 -0.297 0.000 0.955 597 K CB 0.830 33.063 32.500 -0.444 0.000 0.975 597 K HN 0.517 nan 8.250 nan 0.000 0.471 598 E N 2.546 122.648 120.200 -0.163 0.000 2.373 598 E HA -0.041 4.238 4.350 -0.118 0.000 0.267 598 E C 0.523 177.068 176.600 -0.091 0.000 1.032 598 E CA 0.075 56.421 56.400 -0.090 0.000 0.889 598 E CB 1.401 31.056 29.700 -0.075 0.000 0.984 598 E HN 0.410 nan 8.360 nan 0.000 0.425 599 V N 5.087 124.970 119.914 -0.052 0.000 2.343 599 V HA -0.013 4.037 4.120 -0.118 0.000 0.247 599 V C 0.831 176.899 176.094 -0.044 0.000 1.051 599 V CA 1.371 63.644 62.300 -0.044 0.000 1.036 599 V CB -0.006 31.803 31.823 -0.024 0.000 0.654 599 V HN 0.590 nan 8.190 nan 0.000 0.451 600 I N 2.108 122.658 120.570 -0.033 0.000 2.330 600 I HA 0.291 4.391 4.170 -0.118 0.000 0.289 600 I C -1.148 174.937 176.117 -0.053 0.000 1.001 600 I CA -1.579 59.704 61.300 -0.028 0.000 1.193 600 I CB 1.857 39.860 38.000 0.004 0.000 1.345 600 I HN 0.185 nan 8.210 nan 0.000 0.461 601 P HA -0.065 nan 4.420 nan 0.000 0.221 601 P C 0.580 177.811 177.300 -0.115 0.000 1.150 601 P CA 0.689 63.731 63.100 -0.097 0.000 0.800 601 P CB 0.135 31.784 31.700 -0.086 0.000 0.787 602 V N 2.066 121.912 119.914 -0.114 0.000 2.644 602 V HA 0.030 4.080 4.120 -0.118 0.000 0.305 602 V C 1.177 177.049 176.094 -0.371 0.000 1.053 602 V CA 0.922 63.103 62.300 -0.199 0.000 1.186 602 V CB -0.280 31.457 31.823 -0.143 0.000 0.895 602 V HN 0.345 nan 8.190 nan 0.000 0.490 603 T N 2.666 116.964 114.554 -0.428 0.000 2.932 603 T HA 0.644 4.924 4.350 -0.118 0.000 0.289 603 T C -0.733 173.632 174.700 -0.559 0.000 1.039 603 T CA -0.853 60.977 62.100 -0.450 0.000 1.024 603 T CB 1.935 70.677 68.868 -0.210 0.000 1.090 603 T HN 0.666 nan 8.240 nan 0.000 0.496 604 H N 1.028 120.087 119.070 -0.019 0.000 2.797 604 H HA 0.501 4.986 4.556 -0.118 0.000 0.372 604 H C -0.477 174.837 175.328 -0.022 0.000 1.168 604 H CA -0.918 55.142 56.048 0.019 0.000 1.163 604 H CB 1.854 31.690 29.762 0.125 0.000 1.778 604 H HN 0.607 nan 8.280 nan 0.000 0.551 605 N N 1.319 120.109 118.700 0.151 0.000 2.443 605 N HA 0.244 4.914 4.740 -0.118 0.000 0.295 605 N C -0.860 174.712 175.510 0.104 0.000 1.076 605 N CA -0.682 52.411 53.050 0.073 0.000 0.919 605 N CB 2.601 41.118 38.487 0.049 0.000 1.176 605 N HN 0.267 nan 8.380 nan 0.000 0.487 606 L N 1.418 122.679 121.223 0.063 0.000 2.343 606 L HA 0.416 4.686 4.340 -0.118 0.000 0.278 606 L C -0.668 176.208 176.870 0.011 0.000 0.996 606 L CA -0.185 54.701 54.840 0.077 0.000 0.831 606 L CB 1.393 43.520 42.059 0.114 0.000 1.232 606 L HN 0.416 nan 8.230 nan 0.000 0.413 607 T N 5.826 120.377 114.554 -0.006 0.000 2.824 607 T HA 0.690 4.970 4.350 -0.118 0.000 0.280 607 T C -0.687 173.969 174.700 -0.073 0.000 0.995 607 T CA -0.281 61.796 62.100 -0.038 0.000 1.009 607 T CB 1.138 69.990 68.868 -0.028 0.000 0.955 607 T HN 0.300 nan 8.240 nan 0.000 0.452 608 L N 3.801 124.953 121.223 -0.118 0.000 2.333 608 L HA 0.551 4.821 4.340 -0.118 0.000 0.280 608 L C 0.363 177.121 176.870 -0.185 0.000 1.004 608 L CA -0.456 54.278 54.840 -0.177 0.000 0.820 608 L CB 1.394 43.235 42.059 -0.364 0.000 1.247 608 L HN 0.432 nan 8.230 nan 0.000 0.416 609 R N 1.825 122.257 120.500 -0.115 0.000 2.778 609 R HA 0.758 5.027 4.340 -0.118 0.000 0.277 609 R C -0.935 175.324 176.300 -0.068 0.000 0.977 609 R CA -1.252 54.786 56.100 -0.103 0.000 0.950 609 R CB 2.369 32.627 30.300 -0.070 0.000 1.165 609 R HN 0.248 nan 8.270 nan 0.000 0.474 610 K N 0.606 120.960 120.400 -0.075 0.000 2.324 610 K HA 0.404 4.653 4.320 -0.118 0.000 0.253 610 K C -1.506 175.055 176.600 -0.066 0.000 0.932 610 K CA -0.276 55.995 56.287 -0.027 0.000 0.799 610 K CB 2.075 34.583 32.500 0.012 0.000 1.154 610 K HN 0.588 nan 8.250 nan 0.000 0.425 611 T N 2.317 116.856 114.554 -0.025 0.000 2.921 611 T HA 0.435 4.714 4.350 -0.118 0.000 0.297 611 T C -1.182 173.597 174.700 0.131 0.000 1.013 611 T CA -0.753 61.380 62.100 0.055 0.000 0.990 611 T CB 1.419 70.309 68.868 0.037 0.000 1.023 611 T HN 0.248 nan 8.240 nan 0.000 0.447 612 V N 3.799 123.934 119.914 0.370 0.000 2.398 612 V HA 0.726 4.776 4.120 -0.118 0.000 0.286 612 V C 0.611 176.787 176.094 0.137 0.000 1.026 612 V CA -0.647 61.759 62.300 0.176 0.000 0.868 612 V CB 1.367 33.296 31.823 0.176 0.000 0.982 612 V HN 1.141 nan 8.190 nan 0.000 0.443 613 T N 0.871 115.504 114.554 0.132 0.000 2.926 613 T HA 0.900 5.180 4.350 -0.118 0.000 0.289 613 T C 0.080 174.840 174.700 0.100 0.000 1.054 613 T CA -0.196 61.962 62.100 0.096 0.000 1.015 613 T CB 1.770 70.689 68.868 0.085 0.000 1.167 613 T HN 2.024 nan 8.240 nan 0.000 0.526 614 G N 0.170 109.006 108.800 0.061 0.000 2.721 614 G HA2 -0.045 3.844 3.960 -0.118 0.000 0.686 614 G HA3 -0.045 3.844 3.960 -0.118 0.000 0.686 614 G C 0.088 175.007 174.900 0.033 0.000 1.236 614 G CA -0.382 44.744 45.100 0.044 0.000 0.786 614 G HN 0.813 nan 8.290 nan 0.000 0.616 615 L N 0.895 122.127 121.223 0.016 0.000 2.376 615 L HA 0.146 4.416 4.340 -0.118 0.000 0.219 615 L C 2.888 179.763 176.870 0.009 0.000 1.133 615 L CA 2.466 57.312 54.840 0.009 0.000 0.816 615 L CB -1.345 40.716 42.059 0.004 0.000 0.933 615 L HN 1.136 nan 8.230 nan 0.000 0.449 616 A N -0.575 122.248 122.820 0.005 0.000 2.308 616 A HA 0.413 4.662 4.320 -0.118 0.000 0.217 616 A C 1.281 178.874 177.584 0.015 0.000 1.216 616 A CA 0.198 52.230 52.037 -0.008 0.000 0.864 616 A CB -0.379 18.596 19.000 -0.042 0.000 0.902 616 A HN 0.313 nan 8.150 nan 0.000 0.499 617 G N -0.154 108.695 108.800 0.083 0.000 2.390 617 G HA2 0.392 4.282 3.960 -0.118 0.000 0.270 617 G HA3 0.392 4.282 3.960 -0.118 0.000 0.270 617 G C -0.942 174.089 174.900 0.217 0.000 1.211 617 G CA -0.177 45.071 45.100 0.248 0.000 0.842 617 G HN 0.113 nan 8.290 nan 0.000 0.519 618 D N 1.105 121.699 120.400 0.323 0.000 2.365 618 D HA 0.151 4.721 4.640 -0.118 0.000 0.237 618 D C 1.379 177.786 176.300 0.177 0.000 1.190 618 D CA -0.380 53.733 54.000 0.189 0.000 0.867 618 D CB 0.703 41.595 40.800 0.155 0.000 1.050 618 D HN 0.367 nan 8.370 nan 0.000 0.491 619 R N 1.413 121.970 120.500 0.094 0.000 2.297 619 R HA 0.021 4.290 4.340 -0.118 0.000 0.197 619 R C 1.150 177.516 176.300 0.110 0.000 0.943 619 R CA 0.600 56.750 56.100 0.083 0.000 1.038 619 R CB 0.213 30.466 30.300 -0.079 0.000 0.957 619 R HN 0.394 nan 8.270 nan 0.000 0.484 620 T N -1.709 112.888 114.554 0.070 0.000 3.258 620 T HA 0.199 4.478 4.350 -0.118 0.000 0.263 620 T C 0.122 174.832 174.700 0.017 0.000 0.983 620 T CA -0.471 61.658 62.100 0.048 0.000 0.907 620 T CB 0.082 68.967 68.868 0.029 0.000 1.096 620 T HN -0.057 nan 8.240 nan 0.000 0.556 621 K N 1.158 121.562 120.400 0.007 0.000 2.221 621 K HA 0.291 4.541 4.320 -0.118 0.000 0.258 621 K C -1.238 175.269 176.600 -0.155 0.000 0.944 621 K CA -0.644 55.568 56.287 -0.126 0.000 0.823 621 K CB 1.025 33.361 32.500 -0.273 0.000 1.113 621 K HN 0.078 nan 8.250 nan 0.000 0.431 622 D N 4.712 124.998 120.400 -0.190 0.000 2.336 622 D HA 0.109 4.679 4.640 -0.118 0.000 0.249 622 D C -0.470 175.594 176.300 -0.393 0.000 1.213 622 D CA 0.184 54.054 54.000 -0.217 0.000 0.870 622 D CB 0.282 40.941 40.800 -0.234 0.000 1.076 622 D HN 0.290 nan 8.370 nan 0.000 0.483 623 F N 1.338 121.138 119.950 -0.251 0.000 2.375 623 F HA 0.199 4.656 4.527 -0.118 0.000 0.333 623 F C 0.994 176.446 175.800 -0.580 0.000 1.104 623 F CA -0.307 57.474 58.000 -0.364 0.000 1.149 623 F CB 0.836 39.590 39.000 -0.409 0.000 1.190 623 F HN 0.257 nan 8.300 nan 0.000 0.533 624 H N 1.777 120.621 119.070 -0.376 0.000 2.469 624 H HA 0.501 4.986 4.556 -0.118 0.000 0.342 624 H C -1.248 173.730 175.328 -0.583 0.000 1.115 624 H CA -0.659 55.208 56.048 -0.302 0.000 1.204 624 H CB 1.138 30.802 29.762 -0.164 0.000 1.492 624 H HN 0.345 nan 8.280 nan 0.000 0.499 625 F N 0.613 120.550 119.950 -0.022 0.000 2.507 625 F HA 0.257 4.713 4.527 -0.118 0.000 0.325 625 F C 0.230 176.011 175.800 -0.032 0.000 1.116 625 F CA -0.789 57.152 58.000 -0.098 0.000 0.930 625 F CB 1.805 40.673 39.000 -0.218 0.000 1.146 625 F HN 0.469 nan 8.300 nan 0.000 0.447 626 E N 4.576 124.859 120.200 0.138 0.000 2.073 626 E HA 0.481 4.760 4.350 -0.118 0.000 0.269 626 E C -1.092 175.600 176.600 0.154 0.000 0.917 626 E CA -0.339 56.126 56.400 0.109 0.000 0.757 626 E CB 0.777 30.522 29.700 0.075 0.000 1.111 626 E HN 0.542 nan 8.360 nan 0.000 0.410 627 I N 3.557 124.227 120.570 0.166 0.000 2.359 627 I HA 0.288 4.387 4.170 -0.118 0.000 0.294 627 I C 0.075 176.407 176.117 0.357 0.000 0.987 627 I CA -0.506 60.953 61.300 0.264 0.000 1.225 627 I CB 1.519 39.714 38.000 0.324 0.000 1.366 627 I HN 0.488 nan 8.210 nan 0.000 0.466 628 E N 6.555 126.952 120.200 0.328 0.000 2.220 628 E HA 0.425 4.705 4.350 -0.118 0.000 0.256 628 E C -1.709 175.043 176.600 0.254 0.000 0.881 628 E CA -0.774 55.803 56.400 0.295 0.000 0.766 628 E CB 1.391 31.215 29.700 0.206 0.000 1.187 628 E HN 0.342 nan 8.360 nan 0.000 0.419 629 L N 3.978 125.303 121.223 0.171 0.000 2.325 629 L HA 0.507 4.777 4.340 -0.118 0.000 0.278 629 L C -0.039 176.870 176.870 0.065 0.000 1.023 629 L CA -0.429 54.457 54.840 0.077 0.000 0.811 629 L CB 1.379 43.306 42.059 -0.219 0.000 1.249 629 L HN 0.465 nan 8.230 nan 0.000 0.431 630 K N 1.497 121.961 120.400 0.105 0.000 2.395 630 K HA 0.524 4.773 4.320 -0.118 0.000 0.247 630 K C -0.767 175.889 176.600 0.094 0.000 0.973 630 K CA -1.047 55.284 56.287 0.074 0.000 0.828 630 K CB 2.132 34.667 32.500 0.058 0.000 1.272 630 K HN 0.633 nan 8.250 nan 0.000 0.439 631 N N 0.153 118.890 118.700 0.063 0.000 2.448 631 N HA 0.021 4.690 4.740 -0.118 0.000 0.274 631 N C 0.617 176.163 175.510 0.059 0.000 1.239 631 N CA -0.371 52.721 53.050 0.070 0.000 0.982 631 N CB 0.068 38.580 38.487 0.042 0.000 1.199 631 N HN 0.490 nan 8.380 nan 0.000 0.576 632 N N -0.366 118.368 118.700 0.058 0.000 2.139 632 N HA -0.238 4.432 4.740 -0.118 0.000 0.199 632 N C 0.141 175.664 175.510 0.021 0.000 1.003 632 N CA 1.621 54.692 53.050 0.036 0.000 0.892 632 N CB -0.157 38.349 38.487 0.032 0.000 1.039 632 N HN 0.630 nan 8.380 nan 0.000 0.461 633 K N 0.118 120.533 120.400 0.025 0.000 2.446 633 K HA 0.127 4.376 4.320 -0.118 0.000 0.203 633 K C -0.276 176.337 176.600 0.021 0.000 1.027 633 K CA -0.063 56.237 56.287 0.021 0.000 1.166 633 K CB 0.547 33.062 32.500 0.024 0.000 0.869 633 K HN 0.017 nan 8.250 nan 0.000 0.504 634 Q N 0.451 120.264 119.800 0.022 0.000 2.494 634 Q HA -0.188 4.081 4.340 -0.118 0.000 0.272 634 Q C -1.202 174.815 176.000 0.030 0.000 1.145 634 Q CA 0.983 56.800 55.803 0.022 0.000 0.943 634 Q CB -1.752 26.994 28.738 0.013 0.000 1.338 634 Q HN 0.423 nan 8.270 nan 0.000 0.492 635 E N 0.225 120.445 120.200 0.034 0.000 2.197 635 E HA 0.313 4.592 4.350 -0.118 0.000 0.281 635 E C -0.224 176.400 176.600 0.041 0.000 0.995 635 E CA -0.958 55.464 56.400 0.037 0.000 0.808 635 E CB 0.860 30.582 29.700 0.036 0.000 1.093 635 E HN 0.007 nan 8.360 nan 0.000 0.394 636 L N 3.572 124.823 121.223 0.048 0.000 2.499 636 L HA 0.068 4.338 4.340 -0.118 0.000 0.273 636 L C 0.088 176.988 176.870 0.050 0.000 1.195 636 L CA 0.559 55.433 54.840 0.058 0.000 0.882 636 L CB -0.457 41.645 42.059 0.071 0.000 1.133 636 L HN 0.503 nan 8.230 nan 0.000 0.483 637 L N 3.446 124.687 121.223 0.030 0.000 2.315 637 L HA 0.173 4.443 4.340 -0.118 0.000 0.283 637 L C 0.553 177.463 176.870 0.067 0.000 1.089 637 L CA 0.049 54.891 54.840 0.002 0.000 0.833 637 L CB 0.570 42.559 42.059 -0.116 0.000 1.170 637 L HN 0.604 nan 8.230 nan 0.000 0.442 638 S N 4.379 120.124 115.700 0.075 0.000 2.457 638 S HA 0.323 4.722 4.470 -0.118 0.000 0.216 638 S C -0.309 174.346 174.600 0.092 0.000 1.392 638 S CA -0.709 57.556 58.200 0.107 0.000 1.102 638 S CB 0.306 63.557 63.200 0.085 0.000 1.114 638 S HN 0.683 nan 8.310 nan 0.000 0.484 639 Q N -0.111 119.758 119.800 0.115 0.000 2.693 639 Q HA 0.506 4.775 4.340 -0.118 0.000 0.306 639 Q C -1.367 174.715 176.000 0.137 0.000 0.969 639 Q CA -1.043 54.813 55.803 0.088 0.000 0.757 639 Q CB 0.850 29.609 28.738 0.036 0.000 1.494 639 Q HN 0.113 nan 8.270 nan 0.000 0.459 640 T N 1.442 116.053 114.554 0.095 0.000 2.747 640 T HA 0.356 4.636 4.350 -0.118 0.000 0.301 640 T C -0.423 174.335 174.700 0.096 0.000 0.952 640 T CA -0.367 61.796 62.100 0.105 0.000 0.983 640 T CB 0.474 69.379 68.868 0.062 0.000 0.930 640 T HN 0.336 nan 8.240 nan 0.000 0.494 641 V N 4.924 124.937 119.914 0.166 0.000 2.461 641 V HA 0.260 4.310 4.120 -0.118 0.000 0.275 641 V C 0.683 176.828 176.094 0.085 0.000 1.047 641 V CA -0.605 61.760 62.300 0.108 0.000 0.955 641 V CB 1.073 32.996 31.823 0.167 0.000 0.988 641 V HN 0.689 nan 8.190 nan 0.000 0.471 642 K N 3.058 123.479 120.400 0.035 0.000 2.185 642 K HA 0.529 4.778 4.320 -0.118 0.000 0.271 642 K C 0.172 176.785 176.600 0.021 0.000 1.013 642 K CA -0.226 56.075 56.287 0.023 0.000 0.943 642 K CB 1.016 33.520 32.500 0.006 0.000 0.998 642 K HN 0.964 nan 8.250 nan 0.000 0.468 643 T N -1.377 113.187 114.554 0.016 0.000 2.865 643 T HA 0.154 4.433 4.350 -0.118 0.000 0.294 643 T C 0.601 175.301 174.700 0.000 0.000 1.119 643 T CA -0.709 61.396 62.100 0.009 0.000 1.007 643 T CB 1.170 70.045 68.868 0.011 0.000 1.225 643 T HN 0.686 nan 8.240 nan 0.000 0.515 644 D N -0.073 120.324 120.400 -0.005 0.000 2.350 644 D HA 0.006 4.575 4.640 -0.118 0.000 0.216 644 D C 0.678 176.973 176.300 -0.009 0.000 0.968 644 D CA 0.712 54.707 54.000 -0.008 0.000 0.894 644 D CB 0.317 41.109 40.800 -0.012 0.000 0.909 644 D HN 0.589 nan 8.370 nan 0.000 0.520 645 K N 0.039 120.434 120.400 -0.009 0.000 2.750 645 K HA 0.233 4.482 4.320 -0.118 0.000 0.272 645 K C 0.261 176.859 176.600 -0.004 0.000 0.975 645 K CA -0.436 55.846 56.287 -0.008 0.000 1.410 645 K CB -0.159 32.333 32.500 -0.013 0.000 3.286 645 K HN 0.018 nan 8.250 nan 0.000 1.039 646 T N 1.023 115.574 114.554 -0.005 0.000 2.884 646 T HA 0.200 4.479 4.350 -0.118 0.000 0.298 646 T C 0.171 174.872 174.700 0.002 0.000 0.998 646 T CA -0.838 61.261 62.100 -0.002 0.000 1.124 646 T CB 0.196 69.061 68.868 -0.004 0.000 0.931 646 T HN 0.178 nan 8.240 nan 0.000 0.531 647 N N 1.507 120.212 118.700 0.008 0.000 2.416 647 N HA 0.232 4.901 4.740 -0.118 0.000 0.246 647 N C -0.751 174.771 175.510 0.020 0.000 1.260 647 N CA -0.509 52.553 53.050 0.020 0.000 0.897 647 N CB 0.284 38.784 38.487 0.022 0.000 1.110 647 N HN 0.562 nan 8.380 nan 0.000 0.439 648 L N 1.708 122.958 121.223 0.045 0.000 2.319 648 L HA 0.234 4.503 4.340 -0.118 0.000 0.281 648 L C -0.168 176.738 176.870 0.060 0.000 1.005 648 L CA -0.320 54.533 54.840 0.022 0.000 0.828 648 L CB 0.911 42.993 42.059 0.039 0.000 1.227 648 L HN 0.329 nan 8.230 nan 0.000 0.415 649 E N 4.628 124.822 120.200 -0.009 0.000 2.052 649 E HA 0.142 4.421 4.350 -0.118 0.000 0.283 649 E C -1.034 175.551 176.600 -0.025 0.000 1.071 649 E CA -0.060 56.358 56.400 0.029 0.000 0.851 649 E CB 0.462 30.167 29.700 0.010 0.000 1.066 649 E HN 0.326 nan 8.360 nan 0.000 0.396 650 F N 2.658 122.618 119.950 0.017 0.000 2.410 650 F HA 0.204 4.661 4.527 -0.117 0.000 0.348 650 F C 1.014 176.830 175.800 0.026 0.000 1.106 650 F CA 0.011 58.026 58.000 0.025 0.000 1.163 650 F CB 0.892 39.908 39.000 0.026 0.000 1.129 650 F HN -0.035 nan 8.300 nan 0.000 0.516 651 K N 2.535 123.025 120.400 0.149 0.000 2.463 651 K HA 0.210 4.460 4.320 -0.118 0.000 0.255 651 K C -0.828 175.842 176.600 0.117 0.000 0.942 651 K CA -0.842 55.509 56.287 0.107 0.000 0.814 651 K CB 1.730 34.259 32.500 0.048 0.000 1.122 651 K HN 0.615 nan 8.250 nan 0.000 0.425 652 D N 1.760 122.226 120.400 0.111 0.000 2.772 652 D HA -0.199 4.370 4.640 -0.118 0.000 0.233 652 D C 0.810 177.188 176.300 0.130 0.000 1.143 652 D CA 1.953 56.013 54.000 0.099 0.000 0.700 652 D CB -0.885 39.959 40.800 0.073 0.000 1.076 652 D HN 1.034 nan 8.370 nan 0.000 0.430 653 G N -1.026 107.881 108.800 0.179 0.000 2.234 653 G HA2 -0.373 3.517 3.960 -0.118 0.000 0.260 653 G HA3 -0.373 3.517 3.960 -0.118 0.000 0.260 653 G C 0.422 175.553 174.900 0.384 0.000 0.987 653 G CA 0.768 45.998 45.100 0.216 0.000 0.625 653 G HN 0.590 nan 8.290 nan 0.000 0.532 654 K N 0.427 121.018 120.400 0.319 0.000 2.156 654 K HA 0.811 5.060 4.320 -0.118 0.000 0.250 654 K C -0.121 176.462 176.600 -0.028 0.000 0.955 654 K CA -0.001 56.423 56.287 0.228 0.000 0.855 654 K CB 2.154 34.718 32.500 0.106 0.000 1.101 654 K HN 0.889 nan 8.250 nan 0.000 0.434 655 A N 1.097 123.747 122.820 -0.283 0.000 2.594 655 A HA 0.501 4.750 4.320 -0.118 0.000 0.296 655 A C -1.219 176.199 177.584 -0.278 0.000 1.061 655 A CA -0.694 50.988 52.037 -0.592 0.000 0.689 655 A CB 1.791 19.802 19.000 -1.648 0.000 1.280 655 A HN 0.503 nan 8.150 nan 0.000 0.406 656 T N 2.456 116.906 114.554 -0.173 0.000 2.807 656 T HA 0.651 4.930 4.350 -0.118 0.000 0.279 656 T C 0.121 174.813 174.700 -0.013 0.000 0.993 656 T CA -0.121 61.957 62.100 -0.037 0.000 0.970 656 T CB 0.626 69.498 68.868 0.006 0.000 0.950 656 T HN 0.927 nan 8.240 nan 0.000 0.441 657 I N 1.085 121.687 120.570 0.053 0.000 3.170 657 I HA 0.793 4.893 4.170 -0.118 0.000 0.312 657 I C -1.112 175.075 176.117 0.116 0.000 1.085 657 I CA -1.171 60.160 61.300 0.052 0.000 0.999 657 I CB 2.386 40.388 38.000 0.003 0.000 1.233 657 I HN 0.544 nan 8.210 nan 0.000 0.467 658 N N 2.792 121.511 118.700 0.032 0.000 2.264 658 N HA 0.545 5.214 4.740 -0.118 0.000 0.288 658 N C -1.858 173.658 175.510 0.010 0.000 1.094 658 N CA -0.580 52.433 53.050 -0.062 0.000 0.817 658 N CB 2.424 40.656 38.487 -0.426 0.000 1.604 658 N HN 0.536 nan 8.380 nan 0.000 0.473 659 L N 0.733 122.036 121.223 0.134 0.000 2.422 659 L HA 0.515 4.784 4.340 -0.118 0.000 0.264 659 L C 0.284 177.259 176.870 0.176 0.000 0.984 659 L CA -0.582 54.324 54.840 0.109 0.000 0.819 659 L CB 1.650 43.734 42.059 0.042 0.000 1.330 659 L HN 0.619 nan 8.230 nan 0.000 0.410 660 K N -0.211 120.258 120.400 0.116 0.000 2.177 660 K HA 0.393 4.643 4.320 -0.118 0.000 0.238 660 K C -0.457 176.242 176.600 0.165 0.000 1.015 660 K CA -1.023 55.369 56.287 0.175 0.000 0.922 660 K CB 0.864 33.432 32.500 0.113 0.000 1.127 660 K HN 0.564 nan 8.250 nan 0.000 0.469 661 H N -0.243 118.897 119.070 0.117 0.000 3.167 661 H HA 0.016 4.502 4.556 -0.117 0.000 0.306 661 H C 1.003 176.355 175.328 0.040 0.000 0.965 661 H CA 1.955 58.044 56.048 0.067 0.000 1.408 661 H CB -0.088 29.720 29.762 0.077 0.000 1.406 661 H HN 0.783 nan 8.280 nan 0.000 0.576 662 G N 3.464 111.956 108.800 -0.513 0.000 2.162 662 G HA2 -0.260 3.630 3.960 -0.118 0.000 0.260 662 G HA3 -0.260 3.630 3.960 -0.118 0.000 0.260 662 G C 0.026 174.835 174.900 -0.151 0.000 0.976 662 G CA 0.355 45.230 45.100 -0.375 0.000 0.655 662 G HN 0.701 nan 8.290 nan 0.000 0.533 663 E N 0.437 120.579 120.200 -0.097 0.000 2.214 663 E HA 0.621 4.901 4.350 -0.118 0.000 0.274 663 E C 0.204 176.754 176.600 -0.083 0.000 0.977 663 E CA 0.096 56.459 56.400 -0.062 0.000 0.827 663 E CB 1.680 31.364 29.700 -0.026 0.000 1.130 663 E HN 0.537 nan 8.360 nan 0.000 0.394 664 S N 1.839 117.492 115.700 -0.079 0.000 2.651 664 S HA 0.752 5.151 4.470 -0.118 0.000 0.279 664 S C -1.290 173.259 174.600 -0.084 0.000 1.148 664 S CA -0.949 57.194 58.200 -0.095 0.000 0.837 664 S CB 1.627 64.779 63.200 -0.080 0.000 1.138 664 S HN 0.306 nan 8.310 nan 0.000 0.478 665 L N 0.865 122.030 121.223 -0.096 0.000 2.562 665 L HA 0.595 4.864 4.340 -0.118 0.000 0.266 665 L C -1.173 175.660 176.870 -0.061 0.000 0.949 665 L CA 0.135 54.931 54.840 -0.074 0.000 0.879 665 L CB 2.130 44.138 42.059 -0.085 0.000 1.278 665 L HN 0.916 nan 8.230 nan 0.000 0.404 666 T N 5.897 120.430 114.554 -0.035 0.000 2.753 666 T HA 0.530 4.810 4.350 -0.118 0.000 0.297 666 T C -0.278 174.417 174.700 -0.007 0.000 0.981 666 T CA -0.275 61.812 62.100 -0.021 0.000 0.956 666 T CB 0.367 69.226 68.868 -0.014 0.000 0.936 666 T HN 0.281 nan 8.240 nan 0.000 0.463 667 L N 4.198 125.421 121.223 0.001 0.000 2.367 667 L HA 0.314 4.583 4.340 -0.118 0.000 0.275 667 L C 0.674 177.535 176.870 -0.016 0.000 1.129 667 L CA 0.476 55.323 54.840 0.012 0.000 0.839 667 L CB 0.394 42.472 42.059 0.033 0.000 1.133 667 L HN 0.574 nan 8.230 nan 0.000 0.453 668 Q N 1.315 121.102 119.800 -0.023 0.000 2.351 668 Q HA 0.610 4.879 4.340 -0.118 0.000 0.273 668 Q C 0.641 176.601 176.000 -0.066 0.000 1.077 668 Q CA -0.428 55.354 55.803 -0.035 0.000 0.843 668 Q CB 1.770 30.495 28.738 -0.021 0.000 1.367 668 Q HN 0.822 nan 8.270 nan 0.000 0.449 669 G N 1.126 109.880 108.800 -0.076 0.000 2.221 669 G HA2 -0.257 3.632 3.960 -0.118 0.000 0.265 669 G HA3 -0.257 3.632 3.960 -0.118 0.000 0.265 669 G C -0.206 174.610 174.900 -0.141 0.000 1.041 669 G CA -0.032 45.010 45.100 -0.097 0.000 0.807 669 G HN 0.374 nan 8.290 nan 0.000 0.502 670 L N 1.265 122.369 121.223 -0.199 0.000 2.380 670 L HA 0.380 4.650 4.340 -0.118 0.000 0.273 670 L C -1.073 175.685 176.870 -0.187 0.000 1.138 670 L CA -2.003 52.632 54.840 -0.341 0.000 0.832 670 L CB 0.697 42.290 42.059 -0.775 0.000 1.124 670 L HN 0.034 nan 8.230 nan 0.000 0.454 671 P HA 0.065 nan 4.420 nan 0.000 0.274 671 P C -0.723 176.703 177.300 0.210 0.000 1.246 671 P CA -0.555 62.553 63.100 0.013 0.000 0.795 671 P CB 0.709 32.412 31.700 0.004 0.000 1.006 672 E N 0.343 120.646 120.200 0.170 0.000 2.414 672 E HA 0.293 4.572 4.350 -0.118 0.000 0.263 672 E C 1.181 177.895 176.600 0.189 0.000 1.000 672 E CA 1.244 57.798 56.400 0.257 0.000 0.914 672 E CB -0.887 28.901 29.700 0.147 0.000 0.948 672 E HN 0.768 nan 8.360 nan 0.000 0.444 673 G N 3.259 112.151 108.800 0.152 0.000 2.153 673 G HA2 -0.336 3.554 3.960 -0.118 0.000 0.252 673 G HA3 -0.336 3.554 3.960 -0.118 0.000 0.252 673 G C 0.015 174.936 174.900 0.035 0.000 0.994 673 G CA 0.603 45.727 45.100 0.040 0.000 0.698 673 G HN 0.706 nan 8.290 nan 0.000 0.521 674 Y N 0.878 121.178 120.300 -0.001 0.000 2.258 674 Y HA 0.674 5.153 4.550 -0.118 0.000 0.345 674 Y C 0.539 176.412 175.900 -0.046 0.000 1.303 674 Y CA -0.453 57.640 58.100 -0.011 0.000 1.537 674 Y CB 0.859 39.325 38.460 0.011 0.000 1.383 674 Y HN 0.786 nan 8.280 nan 0.000 0.606 675 S N 0.730 116.333 115.700 -0.160 0.000 2.569 675 S HA 0.665 5.065 4.470 -0.118 0.000 0.280 675 S C -1.470 173.128 174.600 -0.005 0.000 1.111 675 S CA -0.777 57.235 58.200 -0.312 0.000 0.887 675 S CB 1.216 64.311 63.200 -0.174 0.000 1.095 675 S HN 1.066 nan 8.310 nan 0.000 0.476 676 Y N 0.090 120.376 120.300 -0.023 0.000 2.602 676 Y HA 0.904 5.383 4.550 -0.117 0.000 0.342 676 Y C -1.257 174.692 175.900 0.082 0.000 1.029 676 Y CA -1.699 56.466 58.100 0.108 0.000 1.080 676 Y CB 1.381 39.950 38.460 0.181 0.000 1.284 676 Y HN 0.692 nan 8.280 nan 0.000 0.485 677 L N 2.683 124.168 121.223 0.437 0.000 2.573 677 L HA 0.551 4.821 4.340 -0.118 0.000 0.260 677 L C -1.933 175.123 176.870 0.311 0.000 0.997 677 L CA -0.498 54.543 54.840 0.336 0.000 0.890 677 L CB 1.503 43.680 42.059 0.196 0.000 1.179 677 L HN 0.647 nan 8.230 nan 0.000 0.439 678 V N 4.505 124.615 119.914 0.327 0.000 2.370 678 V HA 0.523 4.573 4.120 -0.118 0.000 0.283 678 V C -0.025 176.250 176.094 0.301 0.000 1.023 678 V CA -0.615 61.847 62.300 0.270 0.000 0.857 678 V CB 1.533 33.485 31.823 0.216 0.000 0.985 678 V HN 0.699 nan 8.190 nan 0.000 0.443 679 K N 3.693 124.230 120.400 0.228 0.000 2.270 679 K HA 0.454 4.704 4.320 -0.118 0.000 0.255 679 K C -0.380 176.267 176.600 0.078 0.000 0.936 679 K CA -0.609 55.787 56.287 0.181 0.000 0.809 679 K CB 1.792 34.364 32.500 0.120 0.000 1.131 679 K HN 0.758 nan 8.250 nan 0.000 0.427 680 E N 2.840 123.043 120.200 0.005 0.000 2.052 680 E HA 0.020 4.300 4.350 -0.118 0.000 0.283 680 E C 0.416 176.929 176.600 -0.145 0.000 1.071 680 E CA -0.209 56.004 56.400 -0.312 0.000 0.851 680 E CB 0.768 30.231 29.700 -0.396 0.000 1.066 680 E HN 0.778 nan 8.360 nan 0.000 0.396 681 T N 0.585 115.051 114.554 -0.148 0.000 2.985 681 T HA -0.127 4.153 4.350 -0.118 0.000 0.266 681 T C 0.646 175.319 174.700 -0.044 0.000 1.076 681 T CA 0.684 62.747 62.100 -0.061 0.000 1.135 681 T CB -0.029 68.805 68.868 -0.056 0.000 0.890 681 T HN 0.440 nan 8.240 nan 0.000 0.480 682 D N 1.698 122.067 120.400 -0.051 0.000 3.035 682 D HA 0.198 4.767 4.640 -0.118 0.000 0.290 682 D C 1.086 177.430 176.300 0.073 0.000 1.360 682 D CA -0.339 53.656 54.000 -0.009 0.000 0.862 682 D CB -0.126 40.651 40.800 -0.038 0.000 1.078 682 D HN 0.458 nan 8.370 nan 0.000 0.487 683 S N -0.701 115.056 115.700 0.096 0.000 2.603 683 S HA -0.111 4.288 4.470 -0.118 0.000 0.220 683 S C 0.781 175.533 174.600 0.252 0.000 0.967 683 S CA -0.524 57.787 58.200 0.185 0.000 0.920 683 S CB -0.574 62.702 63.200 0.126 0.000 0.773 683 S HN 0.442 nan 8.310 nan 0.000 0.529 684 E N 1.514 121.821 120.200 0.178 0.000 2.529 684 E HA 0.244 4.524 4.350 -0.118 0.000 0.259 684 E C 1.150 177.873 176.600 0.204 0.000 0.966 684 E CA 0.730 57.219 56.400 0.148 0.000 0.937 684 E CB -0.098 29.650 29.700 0.081 0.000 0.923 684 E HN 0.429 nan 8.360 nan 0.000 0.468 685 G N 2.957 111.825 108.800 0.113 0.000 2.358 685 G HA2 -0.296 3.593 3.960 -0.118 0.000 0.224 685 G HA3 -0.296 3.593 3.960 -0.118 0.000 0.224 685 G C -0.230 174.627 174.900 -0.071 0.000 1.073 685 G CA 0.178 45.271 45.100 -0.012 0.000 0.635 685 G HN 0.572 nan 8.290 nan 0.000 0.509 686 Y N 1.281 121.639 120.300 0.096 0.000 2.352 686 Y HA 0.621 5.101 4.550 -0.118 0.000 0.326 686 Y C 0.829 176.770 175.900 0.069 0.000 1.166 686 Y CA -0.550 57.608 58.100 0.097 0.000 1.182 686 Y CB 1.162 39.709 38.460 0.144 0.000 1.216 686 Y HN -0.022 nan 8.280 nan 0.000 0.474 687 K N 2.379 122.898 120.400 0.198 0.000 2.267 687 K HA 0.406 4.656 4.320 -0.118 0.000 0.282 687 K C -1.218 175.463 176.600 0.136 0.000 1.078 687 K CA -0.406 55.960 56.287 0.131 0.000 0.903 687 K CB 0.773 33.322 32.500 0.082 0.000 1.111 687 K HN 0.326 nan 8.250 nan 0.000 0.475 688 V N 4.054 124.041 119.914 0.121 0.000 2.439 688 V HA 0.256 4.305 4.120 -0.118 0.000 0.282 688 V C -0.014 176.118 176.094 0.063 0.000 1.039 688 V CA -0.690 61.675 62.300 0.109 0.000 0.913 688 V CB 1.111 33.024 31.823 0.150 0.000 0.983 688 V HN 0.638 nan 8.190 nan 0.000 0.460 689 K N 3.365 123.783 120.400 0.030 0.000 2.270 689 K HA 0.714 4.964 4.320 -0.118 0.000 0.255 689 K C -1.413 175.110 176.600 -0.128 0.000 0.936 689 K CA -0.737 55.532 56.287 -0.030 0.000 0.809 689 K CB 2.556 35.044 32.500 -0.020 0.000 1.131 689 K HN 0.425 nan 8.250 nan 0.000 0.427 690 V N 3.712 123.489 119.914 -0.229 0.000 2.384 690 V HA 0.121 4.170 4.120 -0.118 0.000 0.287 690 V C -0.096 175.852 176.094 -0.243 0.000 1.020 690 V CA -0.915 61.123 62.300 -0.436 0.000 0.850 690 V CB 1.098 32.536 31.823 -0.641 0.000 0.987 690 V HN 0.844 nan 8.190 nan 0.000 0.436 691 N N 3.724 122.301 118.700 -0.205 0.000 2.714 691 N HA -0.223 4.446 4.740 -0.118 0.000 0.252 691 N C 0.887 176.349 175.510 -0.079 0.000 1.014 691 N CA 1.364 54.345 53.050 -0.116 0.000 0.735 691 N CB -1.000 37.427 38.487 -0.099 0.000 0.924 691 N HN 1.439 nan 8.380 nan 0.000 0.540 692 S N -3.733 111.925 115.700 -0.070 0.000 3.476 692 S HA -0.338 4.061 4.470 -0.118 0.000 0.309 692 S C -0.093 174.485 174.600 -0.037 0.000 1.222 692 S CA 1.628 59.803 58.200 -0.042 0.000 0.922 692 S CB -1.311 61.872 63.200 -0.028 0.000 1.023 692 S HN 0.776 nan 8.310 nan 0.000 0.591 693 Q N 1.554 121.323 119.800 -0.051 0.000 2.333 693 Q HA 0.507 4.776 4.340 -0.118 0.000 0.268 693 Q C -0.454 175.527 176.000 -0.031 0.000 1.007 693 Q CA -0.469 55.311 55.803 -0.038 0.000 0.810 693 Q CB 1.257 29.969 28.738 -0.043 0.000 1.264 693 Q HN 0.453 nan 8.270 nan 0.000 0.452 694 E N 2.584 122.777 120.200 -0.011 0.000 2.585 694 E HA 0.053 4.332 4.350 -0.118 0.000 0.252 694 E C -0.783 175.821 176.600 0.006 0.000 0.981 694 E CA 0.367 56.770 56.400 0.004 0.000 0.943 694 E CB 0.626 30.332 29.700 0.010 0.000 0.923 694 E HN 0.371 nan 8.360 nan 0.000 0.486 695 V N 3.317 123.242 119.914 0.017 0.000 2.380 695 V HA 0.149 4.198 4.120 -0.118 0.000 0.286 695 V C 0.941 177.067 176.094 0.054 0.000 1.015 695 V CA -0.150 62.169 62.300 0.030 0.000 0.834 695 V CB 1.249 33.087 31.823 0.025 0.000 1.009 695 V HN 0.788 nan 8.190 nan 0.000 0.428 696 A N 3.916 126.765 122.820 0.048 0.000 1.933 696 A HA -0.152 4.097 4.320 -0.118 0.000 0.218 696 A C 1.717 179.339 177.584 0.064 0.000 1.175 696 A CA 2.280 54.348 52.037 0.052 0.000 0.628 696 A CB -0.292 18.732 19.000 0.040 0.000 0.814 696 A HN 0.753 nan 8.150 nan 0.000 0.444 697 N N -1.565 117.176 118.700 0.069 0.000 2.230 697 N HA 0.321 4.990 4.740 -0.118 0.000 0.202 697 N C 0.515 176.087 175.510 0.103 0.000 1.119 697 N CA 0.927 54.023 53.050 0.076 0.000 0.851 697 N CB 0.063 38.589 38.487 0.066 0.000 0.990 697 N HN 0.629 nan 8.380 nan 0.000 0.497 698 A N -1.114 121.782 122.820 0.127 0.000 2.826 698 A HA -0.180 4.070 4.320 -0.118 0.000 0.274 698 A C -0.001 177.739 177.584 0.259 0.000 1.443 698 A CA 1.469 53.628 52.037 0.203 0.000 0.833 698 A CB -2.584 16.527 19.000 0.184 0.000 1.023 698 A HN 0.279 nan 8.150 nan 0.000 0.600 699 T N 0.019 114.685 114.554 0.186 0.000 2.824 699 T HA 0.632 4.911 4.350 -0.118 0.000 0.282 699 T C -0.141 174.658 174.700 0.165 0.000 0.993 699 T CA 0.047 62.264 62.100 0.194 0.000 0.967 699 T CB 1.899 70.852 68.868 0.142 0.000 0.960 699 T HN 1.623 nan 8.240 nan 0.000 0.441 700 V N 0.428 120.468 119.914 0.210 0.000 2.789 700 V HA 0.993 5.042 4.120 -0.118 0.000 0.311 700 V C -0.302 175.969 176.094 0.295 0.000 1.073 700 V CA -0.976 61.437 62.300 0.188 0.000 0.921 700 V CB 1.780 33.680 31.823 0.129 0.000 1.009 700 V HN 0.978 nan 8.190 nan 0.000 0.426 701 S N 2.372 118.187 115.700 0.192 0.000 2.634 701 S HA 0.906 5.305 4.470 -0.118 0.000 0.296 701 S C -0.861 173.603 174.600 -0.227 0.000 1.104 701 S CA -0.809 57.431 58.200 0.068 0.000 0.920 701 S CB 2.384 65.589 63.200 0.008 0.000 1.111 701 S HN 1.229 nan 8.310 nan 0.000 0.493 702 K N 0.469 120.457 120.400 -0.686 0.000 2.557 702 K HA 0.503 4.753 4.320 -0.118 0.000 0.257 702 K C -1.445 174.773 176.600 -0.636 0.000 0.933 702 K CA -0.358 55.512 56.287 -0.696 0.000 0.820 702 K CB 1.959 33.903 32.500 -0.927 0.000 1.330 702 K HN 1.027 nan 8.250 nan 0.000 0.432 703 T N -0.844 113.471 114.554 -0.397 0.000 2.930 703 T HA 0.616 4.895 4.350 -0.118 0.000 0.290 703 T C 0.617 175.148 174.700 -0.282 0.000 1.052 703 T CA -0.050 61.861 62.100 -0.315 0.000 1.017 703 T CB 1.634 70.388 68.868 -0.190 0.000 1.137 703 T HN 0.950 nan 8.240 nan 0.000 0.511 704 G N 1.348 110.005 108.800 -0.238 0.000 2.366 704 G HA2 -0.200 3.690 3.960 -0.118 0.000 0.299 704 G HA3 -0.200 3.690 3.960 -0.118 0.000 0.299 704 G C 0.018 174.785 174.900 -0.222 0.000 1.020 704 G CA 0.048 45.040 45.100 -0.179 0.000 1.026 704 G HN 0.988 nan 8.290 nan 0.000 0.512 705 I N 1.123 121.481 120.570 -0.354 0.000 2.505 705 I HA 0.165 4.264 4.170 -0.118 0.000 0.287 705 I C 1.762 177.706 176.117 -0.289 0.000 1.104 705 I CA 0.724 61.792 61.300 -0.385 0.000 1.387 705 I CB 0.846 38.435 38.000 -0.684 0.000 1.404 705 I HN 0.330 nan 8.210 nan 0.000 0.528 706 T N 0.523 114.911 114.554 -0.277 0.000 3.105 706 T HA 0.218 4.498 4.350 -0.118 0.000 0.253 706 T C 0.419 174.817 174.700 -0.503 0.000 1.047 706 T CA -0.057 61.882 62.100 -0.268 0.000 0.944 706 T CB -0.066 68.737 68.868 -0.108 0.000 1.016 706 T HN 0.652 nan 8.240 nan 0.000 0.544 707 S N -0.456 114.849 115.700 -0.658 0.000 2.672 707 S HA 0.520 4.920 4.470 -0.118 0.000 0.271 707 S C -1.927 172.558 174.600 -0.191 0.000 1.171 707 S CA -1.013 56.947 58.200 -0.401 0.000 0.817 707 S CB 0.856 63.989 63.200 -0.111 0.000 1.150 707 S HN 0.037 nan 8.310 nan 0.000 0.478 708 D N 1.626 122.062 120.400 0.059 0.000 2.423 708 D HA 0.515 5.084 4.640 -0.118 0.000 0.238 708 D C -0.050 176.293 176.300 0.071 0.000 1.142 708 D CA 0.581 54.647 54.000 0.110 0.000 0.884 708 D CB 0.311 41.171 40.800 0.099 0.000 1.199 708 D HN 0.428 nan 8.370 nan 0.000 0.438 709 E N 0.109 120.374 120.200 0.108 0.000 2.416 709 E HA 0.567 4.846 4.350 -0.118 0.000 0.273 709 E C -0.794 175.844 176.600 0.064 0.000 0.935 709 E CA -0.774 55.685 56.400 0.099 0.000 0.784 709 E CB 2.171 31.986 29.700 0.192 0.000 1.301 709 E HN 0.197 nan 8.360 nan 0.000 0.454 710 T N 1.198 115.771 114.554 0.031 0.000 2.971 710 T HA 0.449 4.728 4.350 -0.118 0.000 0.304 710 T C -0.488 174.186 174.700 -0.042 0.000 1.038 710 T CA -0.538 61.556 62.100 -0.011 0.000 1.007 710 T CB 0.635 69.494 68.868 -0.014 0.000 1.055 710 T HN 0.165 nan 8.240 nan 0.000 0.451 711 L N 2.810 123.991 121.223 -0.071 0.000 2.371 711 L HA 0.594 4.864 4.340 -0.118 0.000 0.262 711 L C 0.466 177.303 176.870 -0.055 0.000 1.054 711 L CA -0.895 53.879 54.840 -0.111 0.000 0.924 711 L CB 0.769 42.780 42.059 -0.080 0.000 1.295 711 L HN 0.734 nan 8.230 nan 0.000 0.441 712 A N 3.602 126.362 122.820 -0.101 0.000 2.415 712 A HA 0.486 4.736 4.320 -0.118 0.000 0.309 712 A C -0.474 177.065 177.584 -0.075 0.000 1.356 712 A CA -0.166 51.843 52.037 -0.046 0.000 0.998 712 A CB -0.441 18.527 19.000 -0.053 0.000 1.145 712 A HN 0.482 nan 8.150 nan 0.000 0.545 713 F N 1.229 121.134 119.950 -0.074 0.000 2.427 713 F HA 0.302 4.758 4.527 -0.118 0.000 0.352 713 F C 0.949 176.709 175.800 -0.067 0.000 1.100 713 F CA 0.269 58.249 58.000 -0.033 0.000 1.191 713 F CB 1.107 40.144 39.000 0.061 0.000 1.128 713 F HN 0.649 nan 8.300 nan 0.000 0.533 714 E N 3.688 123.931 120.200 0.072 0.000 2.158 714 E HA 0.231 4.510 4.350 -0.118 0.000 0.271 714 E C -1.134 175.470 176.600 0.006 0.000 0.911 714 E CA -0.802 55.614 56.400 0.027 0.000 0.767 714 E CB 0.711 30.424 29.700 0.022 0.000 1.120 714 E HN 0.521 nan 8.360 nan 0.000 0.405 715 N N 4.213 122.864 118.700 -0.081 0.000 2.621 715 N HA 0.139 4.808 4.740 -0.118 0.000 0.237 715 N C -1.074 174.546 175.510 0.183 0.000 0.997 715 N CA -0.465 52.524 53.050 -0.102 0.000 0.918 715 N CB 1.007 39.057 38.487 -0.727 0.000 1.122 715 N HN 0.513 nan 8.380 nan 0.000 0.510 716 N N 1.461 120.302 118.700 0.234 0.000 2.524 716 N HA 0.171 4.841 4.740 -0.118 0.000 0.283 716 N C -0.788 174.867 175.510 0.241 0.000 1.142 716 N CA -0.028 53.151 53.050 0.215 0.000 0.984 716 N CB 0.929 39.485 38.487 0.115 0.000 1.155 716 N HN 0.292 nan 8.380 nan 0.000 0.467 717 K N 2.100 122.570 120.400 0.116 0.000 2.793 717 K HA 0.155 4.405 4.320 -0.118 0.000 0.269 717 K C -1.310 175.266 176.600 -0.040 0.000 1.124 717 K CA -0.477 55.767 56.287 -0.071 0.000 1.074 717 K CB 0.481 32.745 32.500 -0.393 0.000 1.322 717 K HN 0.557 nan 8.250 nan 0.000 0.532 718 E N 3.162 123.347 120.200 -0.026 0.000 2.392 718 E HA 0.241 4.520 4.350 -0.118 0.000 0.259 718 E C -2.036 174.544 176.600 -0.035 0.000 1.108 718 E CA -1.135 55.254 56.400 -0.018 0.000 0.916 718 E CB 0.573 30.269 29.700 -0.007 0.000 0.989 718 E HN 0.372 nan 8.360 nan 0.000 0.432 719 P HA 0.183 nan 4.420 nan 0.000 0.297 719 P C -0.591 176.696 177.300 -0.021 0.000 1.307 719 P CA -0.580 62.505 63.100 -0.027 0.000 0.773 719 P CB 0.477 32.166 31.700 -0.018 0.000 1.265 720 V N 0.000 119.902 119.914 -0.019 0.000 2.409 720 V HA 0.000 4.049 4.120 -0.118 0.000 0.244 720 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 720 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 720 V HN 0.000 nan 8.190 nan 0.000 0.556