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 2wkp_1_A DATA FIRST_RESID 404 DATA SEQUENCE LATTLERIEK NFVITDPRLP DNPIIFASDS FLQLTEYSRE EILGRNCRFL DATA SEQUENCE QGPETDRATV RKIRDAIDNQ TEVTVQLINY TKSGKKFWNL FHLQPMRDQK DATA SEQUENCE GDVQYFIGVQ LDGTEHVRDA AEREGVMLIK KTAENIDEAA KELIKCVVVG DATA SEQUENCE DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP VNLGLWDTAG DATA SEQUENCE LEDYDRLRPL SYPQTDVFLI CFSLVSPASF HHVRAKWYPE VRHHCPNTPI DATA SEQUENCE ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG AVKYLECSAL DATA SEQUENCE TQRGLKTVFD EAIRAVLCPP 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 404 L HA 0.000 nan 4.340 nan 0.000 0.249 404 L C 0.000 176.871 176.870 0.001 0.000 1.165 404 L CA 0.000 54.842 54.840 0.004 0.000 0.813 404 L CB 0.000 42.061 42.059 0.004 0.000 0.961 405 A N 0.390 123.208 122.820 -0.004 0.000 2.521 405 A HA 0.315 4.634 4.320 -0.003 0.000 0.237 405 A C 0.271 177.851 177.584 -0.007 0.000 1.087 405 A CA 0.960 52.992 52.037 -0.009 0.000 0.777 405 A CB 0.019 19.009 19.000 -0.018 0.000 1.035 405 A HN 0.546 nan 8.150 nan 0.000 0.510 406 T N 0.108 114.656 114.554 -0.010 0.000 2.855 406 T HA 0.399 4.748 4.350 -0.003 0.000 0.314 406 T C 0.787 175.482 174.700 -0.008 0.000 1.077 406 T CA 0.457 62.555 62.100 -0.003 0.000 1.095 406 T CB -0.275 68.591 68.868 -0.002 0.000 0.987 406 T HN 1.083 nan 8.240 nan 0.000 0.546 407 T N 2.643 117.201 114.554 0.008 0.000 2.847 407 T HA 0.368 4.717 4.350 -0.003 0.000 0.279 407 T C 1.811 176.518 174.700 0.011 0.000 0.984 407 T CA -0.897 61.207 62.100 0.007 0.000 0.988 407 T CB 0.591 69.479 68.868 0.034 0.000 1.040 407 T HN 0.511 nan 8.240 nan 0.000 0.528 408 L N 0.786 121.998 121.223 -0.019 0.000 2.131 408 L HA -0.066 4.272 4.340 -0.003 0.000 0.210 408 L C 2.935 179.937 176.870 0.221 0.000 1.092 408 L CA 1.314 56.159 54.840 0.008 0.000 0.759 408 L CB -0.577 41.274 42.059 -0.347 0.000 0.903 408 L HN 0.832 nan 8.230 nan 0.000 0.435 409 E N 0.716 121.039 120.200 0.205 0.000 2.418 409 E HA -0.193 4.156 4.350 -0.003 0.000 0.197 409 E C 1.748 178.443 176.600 0.159 0.000 1.026 409 E CA 0.780 57.312 56.400 0.221 0.000 0.862 409 E CB -0.127 29.673 29.700 0.166 0.000 0.799 409 E HN 0.499 nan 8.360 nan 0.000 0.518 410 R N 0.473 121.049 120.500 0.127 0.000 2.276 410 R HA 0.294 4.632 4.340 -0.003 0.000 0.196 410 R C 0.692 177.057 176.300 0.109 0.000 0.961 410 R CA 0.057 56.213 56.100 0.094 0.000 1.024 410 R CB 0.142 30.478 30.300 0.060 0.000 0.940 410 R HN 0.159 nan 8.270 nan 0.000 0.480 411 I N 2.949 123.616 120.570 0.162 0.000 2.329 411 I HA 0.014 4.182 4.170 -0.003 0.000 0.295 411 I C 0.111 176.390 176.117 0.271 0.000 1.109 411 I CA 0.062 61.474 61.300 0.187 0.000 1.297 411 I CB 0.643 38.735 38.000 0.152 0.000 1.433 411 I HN -0.124 nan 8.210 nan 0.000 0.509 412 E N 7.283 127.587 120.200 0.174 0.000 2.261 412 E HA 0.229 4.578 4.350 -0.003 0.000 0.308 412 E C -0.314 176.384 176.600 0.165 0.000 1.400 412 E CA -0.050 56.441 56.400 0.151 0.000 1.542 412 E CB 0.007 29.763 29.700 0.093 0.000 1.369 412 E HN 0.407 nan 8.360 nan 0.000 0.493 413 K N 0.823 121.379 120.400 0.261 0.000 2.480 413 K HA 0.382 4.701 4.320 -0.003 0.000 0.258 413 K C -0.156 176.643 176.600 0.332 0.000 0.990 413 K CA -0.984 55.466 56.287 0.271 0.000 0.857 413 K CB 1.434 34.105 32.500 0.285 0.000 1.384 413 K HN 0.015 nan 8.250 nan 0.000 0.446 414 N N 1.966 120.839 118.700 0.289 0.000 2.420 414 N HA 0.317 5.056 4.740 -0.003 0.000 0.262 414 N C -0.428 175.356 175.510 0.457 0.000 1.144 414 N CA 0.184 53.425 53.050 0.319 0.000 0.952 414 N CB -0.155 38.511 38.487 0.298 0.000 1.081 414 N HN 0.435 nan 8.380 nan 0.000 0.480 415 F N -1.072 119.021 119.950 0.238 0.000 2.719 415 F HA 0.663 5.188 4.527 -0.003 0.000 0.309 415 F C -1.021 174.733 175.800 -0.078 0.000 1.138 415 F CA -1.341 56.734 58.000 0.125 0.000 0.943 415 F CB 0.698 39.770 39.000 0.120 0.000 1.304 415 F HN 0.134 nan 8.300 nan 0.000 0.445 416 V N 0.039 119.993 119.914 0.067 0.000 3.040 416 V HA 0.803 4.922 4.120 -0.003 0.000 0.312 416 V C -1.076 175.134 176.094 0.194 0.000 1.115 416 V CA -1.149 61.106 62.300 -0.076 0.000 0.998 416 V CB 1.985 33.575 31.823 -0.388 0.000 1.042 416 V HN 0.932 nan 8.190 nan 0.000 0.433 417 I N 2.546 123.209 120.570 0.154 0.000 2.465 417 I HA 0.668 4.837 4.170 -0.003 0.000 0.291 417 I C 0.184 176.337 176.117 0.061 0.000 1.014 417 I CA -0.340 61.023 61.300 0.105 0.000 1.093 417 I CB 2.351 40.343 38.000 -0.015 0.000 1.267 417 I HN 1.012 nan 8.210 nan 0.000 0.431 418 T N 0.076 114.722 114.554 0.154 0.000 2.942 418 T HA 0.437 4.785 4.350 -0.003 0.000 0.289 418 T C -0.864 174.043 174.700 0.346 0.000 1.044 418 T CA -0.756 61.450 62.100 0.178 0.000 1.023 418 T CB 2.348 71.315 68.868 0.166 0.000 1.123 418 T HN 0.450 nan 8.240 nan 0.000 0.512 419 D N 1.785 122.369 120.400 0.305 0.000 2.461 419 D HA 0.355 4.994 4.640 -0.003 0.000 0.240 419 D C -1.651 174.795 176.300 0.244 0.000 1.094 419 D CA -2.605 51.631 54.000 0.393 0.000 0.868 419 D CB 1.751 42.823 40.800 0.453 0.000 1.062 419 D HN 0.244 nan 8.370 nan 0.000 0.530 420 P HA 0.014 nan 4.420 nan 0.000 0.241 420 P C 1.019 178.389 177.300 0.116 0.000 1.191 420 P CA 0.174 63.410 63.100 0.226 0.000 0.771 420 P CB 0.531 32.473 31.700 0.404 0.000 0.929 421 R N -0.599 119.945 120.500 0.072 0.000 2.148 421 R HA 0.105 4.444 4.340 -0.003 0.000 0.223 421 R C 1.188 177.468 176.300 -0.033 0.000 1.088 421 R CA 0.398 56.506 56.100 0.013 0.000 0.985 421 R CB -0.341 29.948 30.300 -0.019 0.000 0.880 421 R HN 0.272 nan 8.270 nan 0.000 0.451 422 L N 1.842 123.032 121.223 -0.055 0.000 2.418 422 L HA 0.270 4.609 4.340 -0.003 0.000 0.265 422 L C -2.120 174.717 176.870 -0.054 0.000 1.143 422 L CA -2.389 52.336 54.840 -0.191 0.000 0.809 422 L CB 0.339 42.225 42.059 -0.288 0.000 1.124 422 L HN -0.265 nan 8.230 nan 0.000 0.456 423 P HA -0.015 nan 4.420 nan 0.000 0.263 423 P C -0.171 177.162 177.300 0.055 0.000 1.195 423 P CA 0.524 63.666 63.100 0.071 0.000 0.762 423 P CB 0.329 32.125 31.700 0.160 0.000 0.799 424 D N 2.747 123.172 120.400 0.042 0.000 3.076 424 D HA -0.225 4.413 4.640 -0.003 0.000 0.218 424 D C -0.070 176.240 176.300 0.017 0.000 1.156 424 D CA 1.146 55.162 54.000 0.027 0.000 0.921 424 D CB -1.929 38.891 40.800 0.033 0.000 1.113 424 D HN 0.553 nan 8.370 nan 0.000 0.418 425 N N -1.452 117.265 118.700 0.029 0.000 2.708 425 N HA -0.125 4.613 4.740 -0.003 0.000 0.255 425 N C -2.535 172.995 175.510 0.035 0.000 1.046 425 N CA 1.124 54.202 53.050 0.048 0.000 0.715 425 N CB -0.092 38.407 38.487 0.021 0.000 0.895 425 N HN 0.347 nan 8.380 nan 0.000 0.545 426 P HA 0.192 nan 4.420 nan 0.000 0.276 426 P C 0.525 177.813 177.300 -0.021 0.000 1.244 426 P CA -0.412 62.684 63.100 -0.007 0.000 0.801 426 P CB 0.689 32.370 31.700 -0.032 0.000 1.006 427 I N 2.358 122.899 120.570 -0.048 0.000 2.598 427 I HA -0.081 4.088 4.170 -0.003 0.000 0.284 427 I C 1.611 177.629 176.117 -0.165 0.000 1.140 427 I CA 0.277 61.526 61.300 -0.086 0.000 1.420 427 I CB 0.081 38.020 38.000 -0.101 0.000 1.387 427 I HN 0.314 nan 8.210 nan 0.000 0.553 428 I N 4.042 124.512 120.570 -0.166 0.000 4.139 428 I HA 0.415 4.584 4.170 -0.003 0.000 0.335 428 I C -0.155 175.862 176.117 -0.165 0.000 1.327 428 I CA 0.241 61.360 61.300 -0.302 0.000 1.112 428 I CB 0.216 37.947 38.000 -0.449 0.000 1.058 428 I HN 0.326 nan 8.210 nan 0.000 0.396 429 F N 1.371 121.174 119.950 -0.246 0.000 2.635 429 F HA 0.798 5.323 4.527 -0.003 0.000 0.314 429 F C -1.463 174.191 175.800 -0.245 0.000 1.119 429 F CA -0.765 57.112 58.000 -0.205 0.000 1.000 429 F CB 1.517 40.438 39.000 -0.133 0.000 1.278 429 F HN -0.008 nan 8.300 nan 0.000 0.446 430 A N 3.509 125.856 122.820 -0.789 0.000 2.398 430 A HA 0.652 4.970 4.320 -0.003 0.000 0.301 430 A C -0.750 176.367 177.584 -0.779 0.000 1.041 430 A CA -0.262 51.396 52.037 -0.632 0.000 0.711 430 A CB 1.209 19.941 19.000 -0.446 0.000 1.240 430 A HN 1.079 nan 8.150 nan 0.000 0.420 431 S N 1.510 116.803 115.700 -0.678 0.000 2.585 431 S HA 0.183 4.651 4.470 -0.003 0.000 0.273 431 S C 0.265 174.733 174.600 -0.220 0.000 1.339 431 S CA 0.075 57.965 58.200 -0.517 0.000 1.028 431 S CB 0.672 63.404 63.200 -0.780 0.000 0.906 431 S HN 0.575 nan 8.310 nan 0.000 0.528 432 D N 1.560 121.881 120.400 -0.132 0.000 2.158 432 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 432 D C 2.013 178.300 176.300 -0.021 0.000 0.995 432 D CA 1.649 55.610 54.000 -0.065 0.000 0.846 432 D CB -0.592 40.186 40.800 -0.036 0.000 0.941 432 D HN 0.588 nan 8.370 nan 0.000 0.456 433 S N -0.771 114.930 115.700 0.001 0.000 2.368 433 S HA -0.172 4.296 4.470 -0.003 0.000 0.225 433 S C 1.824 176.445 174.600 0.034 0.000 1.030 433 S CA 0.676 58.889 58.200 0.021 0.000 0.999 433 S CB -0.453 62.783 63.200 0.059 0.000 0.844 433 S HN 0.276 nan 8.310 nan 0.000 0.459 434 F N 1.533 121.429 119.950 -0.090 0.000 2.126 434 F HA -0.080 4.445 4.527 -0.002 0.000 0.299 434 F C 1.679 177.461 175.800 -0.030 0.000 1.096 434 F CA 1.192 59.159 58.000 -0.055 0.000 1.255 434 F CB -0.332 38.620 39.000 -0.079 0.000 0.997 434 F HN 0.201 nan 8.300 nan 0.000 0.479 435 L N 0.580 121.883 121.223 0.134 0.000 2.012 435 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 435 L C 2.471 179.305 176.870 -0.060 0.000 1.073 435 L CA 1.857 56.727 54.840 0.050 0.000 0.748 435 L CB -1.441 40.632 42.059 0.022 0.000 0.891 435 L HN 0.230 nan 8.230 nan 0.000 0.431 436 Q N -1.277 118.481 119.800 -0.070 0.000 2.061 436 Q HA -0.246 4.092 4.340 -0.003 0.000 0.204 436 Q C 2.212 178.118 176.000 -0.157 0.000 0.984 436 Q CA 1.678 57.423 55.803 -0.096 0.000 0.846 436 Q CB -0.440 28.255 28.738 -0.072 0.000 0.902 436 Q HN 0.360 nan 8.270 nan 0.000 0.421 437 L N 0.527 121.622 121.223 -0.215 0.000 2.012 437 L HA -0.180 4.159 4.340 -0.003 0.000 0.210 437 L C 2.295 178.945 176.870 -0.367 0.000 1.073 437 L CA 2.535 57.169 54.840 -0.343 0.000 0.748 437 L CB -0.883 40.916 42.059 -0.433 0.000 0.891 437 L HN 0.371 nan 8.230 nan 0.000 0.431 438 T N -4.761 109.589 114.554 -0.339 0.000 3.067 438 T HA 0.088 4.437 4.350 -0.003 0.000 0.257 438 T C 0.897 175.513 174.700 -0.140 0.000 1.105 438 T CA 0.561 62.564 62.100 -0.161 0.000 1.104 438 T CB -0.202 68.600 68.868 -0.111 0.000 0.925 438 T HN 0.582 nan 8.240 nan 0.000 0.498 439 E N -0.992 119.104 120.200 -0.175 0.000 3.927 439 E HA -0.171 4.177 4.350 -0.003 0.000 0.330 439 E C -0.948 175.482 176.600 -0.283 0.000 0.751 439 E CA 0.443 56.704 56.400 -0.232 0.000 1.254 439 E CB -2.144 27.387 29.700 -0.281 0.000 1.643 439 E HN 0.689 nan 8.360 nan 0.000 0.430 440 Y N 1.220 121.469 120.300 -0.086 0.000 2.354 440 Y HA 0.321 4.869 4.550 -0.002 0.000 0.322 440 Y C 1.290 177.139 175.900 -0.085 0.000 1.253 440 Y CA -0.039 58.003 58.100 -0.096 0.000 1.272 440 Y CB 1.067 39.452 38.460 -0.125 0.000 1.255 440 Y HN 0.025 nan 8.280 nan 0.000 0.500 441 S N 1.466 117.211 115.700 0.075 0.000 2.632 441 S HA 0.243 4.712 4.470 -0.003 0.000 0.267 441 S C 1.185 175.773 174.600 -0.020 0.000 1.276 441 S CA -0.726 57.475 58.200 0.002 0.000 0.998 441 S CB 1.359 64.544 63.200 -0.025 0.000 0.953 441 S HN 0.849 nan 8.310 nan 0.000 0.547 442 R N 0.605 121.065 120.500 -0.067 0.000 2.081 442 R HA -0.118 4.221 4.340 -0.003 0.000 0.235 442 R C 1.608 177.811 176.300 -0.162 0.000 1.131 442 R CA 1.953 57.978 56.100 -0.125 0.000 0.960 442 R CB -0.456 29.746 30.300 -0.162 0.000 0.856 442 R HN 0.795 nan 8.270 nan 0.000 0.436 443 E N 0.387 120.504 120.200 -0.139 0.000 2.152 443 E HA -0.130 4.219 4.350 -0.003 0.000 0.192 443 E C 1.685 178.174 176.600 -0.186 0.000 0.983 443 E CA 1.192 57.483 56.400 -0.181 0.000 0.818 443 E CB 0.036 29.680 29.700 -0.093 0.000 0.758 443 E HN 0.458 nan 8.360 nan 0.000 0.467 444 E N -0.016 120.101 120.200 -0.139 0.000 2.153 444 E HA -0.141 4.208 4.350 -0.003 0.000 0.194 444 E C 1.933 178.358 176.600 -0.292 0.000 0.988 444 E CA 1.320 57.622 56.400 -0.163 0.000 0.811 444 E CB -0.062 29.599 29.700 -0.065 0.000 0.746 444 E HN 0.468 nan 8.360 nan 0.000 0.466 445 I N -1.958 118.445 120.570 -0.279 0.000 3.339 445 I HA 0.100 4.269 4.170 -0.003 0.000 0.285 445 I C 0.774 176.774 176.117 -0.195 0.000 1.201 445 I CA -0.183 60.926 61.300 -0.318 0.000 1.434 445 I CB -0.031 37.847 38.000 -0.203 0.000 1.152 445 I HN -0.145 nan 8.210 nan 0.000 0.443 446 L N 3.225 124.309 121.223 -0.231 0.000 2.514 446 L HA 0.173 4.511 4.340 -0.003 0.000 0.280 446 L C 1.375 178.088 176.870 -0.261 0.000 1.223 446 L CA 1.316 55.994 54.840 -0.270 0.000 0.864 446 L CB 0.161 41.999 42.059 -0.367 0.000 1.118 446 L HN 0.661 nan 8.230 nan 0.000 0.494 447 G N 2.576 111.243 108.800 -0.221 0.000 2.176 447 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.253 447 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.253 447 G C 0.301 175.152 174.900 -0.082 0.000 0.979 447 G CA -0.141 44.863 45.100 -0.159 0.000 0.641 447 G HN 0.610 nan 8.290 nan 0.000 0.530 448 R N -0.030 120.432 120.500 -0.063 0.000 2.778 448 R HA 0.442 4.780 4.340 -0.003 0.000 0.277 448 R C -0.196 176.145 176.300 0.067 0.000 0.977 448 R CA -0.943 55.162 56.100 0.009 0.000 0.950 448 R CB 0.879 31.179 30.300 -0.001 0.000 1.165 448 R HN 0.159 nan 8.270 nan 0.000 0.474 449 N N 0.616 119.357 118.700 0.069 0.000 2.492 449 N HA -0.032 4.707 4.740 -0.003 0.000 0.260 449 N C 0.455 175.967 175.510 0.003 0.000 1.215 449 N CA -0.043 53.022 53.050 0.024 0.000 0.923 449 N CB 0.900 39.385 38.487 -0.003 0.000 1.092 449 N HN 0.589 nan 8.380 nan 0.000 0.448 450 C N 2.619 121.811 119.300 -0.179 0.000 2.466 450 C HA -0.035 4.423 4.460 -0.003 0.000 0.283 450 C C 2.233 176.779 174.990 -0.740 0.000 1.472 450 C CA 0.029 58.722 59.018 -0.541 0.000 1.765 450 C CB -1.547 25.971 27.740 -0.369 0.000 1.724 450 C HN 0.769 nan 8.230 nan 0.000 0.560 451 R N 2.008 122.278 120.500 -0.383 0.000 2.293 451 R HA -0.137 4.201 4.340 -0.003 0.000 0.219 451 R C 1.785 177.932 176.300 -0.254 0.000 1.091 451 R CA 1.669 57.596 56.100 -0.287 0.000 1.004 451 R CB -1.066 29.146 30.300 -0.146 0.000 0.865 451 R HN 0.585 nan 8.270 nan 0.000 0.469 452 F N 0.316 120.217 119.950 -0.083 0.000 2.373 452 F HA -0.002 4.523 4.527 -0.003 0.000 0.300 452 F C 1.476 177.264 175.800 -0.020 0.000 1.080 452 F CA 0.584 58.539 58.000 -0.075 0.000 1.417 452 F CB -0.355 38.556 39.000 -0.149 0.000 1.070 452 F HN -0.098 nan 8.300 nan 0.000 0.546 453 L N 0.066 121.082 121.223 -0.344 0.000 2.376 453 L HA -0.025 4.314 4.340 -0.003 0.000 0.219 453 L C 1.044 177.898 176.870 -0.027 0.000 1.133 453 L CA 0.524 55.308 54.840 -0.094 0.000 0.816 453 L CB -0.677 41.235 42.059 -0.245 0.000 0.933 453 L HN 0.306 nan 8.230 nan 0.000 0.449 454 Q N -0.788 118.966 119.800 -0.078 0.000 2.312 454 Q HA 0.529 4.868 4.340 -0.003 0.000 0.236 454 Q C 0.256 176.239 176.000 -0.028 0.000 0.965 454 Q CA 0.117 55.897 55.803 -0.039 0.000 0.894 454 Q CB 1.489 30.165 28.738 -0.103 0.000 1.225 454 Q HN 0.169 nan 8.270 nan 0.000 0.478 455 G N -0.241 108.545 108.800 -0.024 0.000 2.753 455 G HA2 0.286 4.244 3.960 -0.003 0.000 0.303 455 G HA3 0.286 4.244 3.960 -0.003 0.000 0.303 455 G C -2.378 172.429 174.900 -0.154 0.000 1.242 455 G CA -0.816 44.072 45.100 -0.353 0.000 0.810 455 G HN 0.354 nan 8.290 nan 0.000 0.515 456 P HA -0.002 nan 4.420 nan 0.000 0.215 456 P C 1.195 178.502 177.300 0.011 0.000 1.153 456 P CA 1.323 64.376 63.100 -0.078 0.000 0.853 456 P CB 0.255 31.905 31.700 -0.083 0.000 0.788 457 E N -1.639 118.626 120.200 0.109 0.000 2.478 457 E HA 0.028 4.376 4.350 -0.003 0.000 0.194 457 E C 0.028 176.600 176.600 -0.047 0.000 1.045 457 E CA 0.155 56.576 56.400 0.036 0.000 0.868 457 E CB -0.311 29.399 29.700 0.016 0.000 0.885 457 E HN 0.219 nan 8.360 nan 0.000 0.505 458 T N 2.015 116.554 114.554 -0.024 0.000 2.867 458 T HA -0.053 4.295 4.350 -0.003 0.000 0.297 458 T C -0.014 174.640 174.700 -0.076 0.000 0.989 458 T CA -0.014 62.021 62.100 -0.108 0.000 1.159 458 T CB 0.560 69.379 68.868 -0.082 0.000 0.928 458 T HN -0.011 nan 8.240 nan 0.000 0.538 459 D N 2.612 122.966 120.400 -0.078 0.000 2.346 459 D HA 0.031 4.669 4.640 -0.003 0.000 0.260 459 D C 1.197 177.485 176.300 -0.020 0.000 1.252 459 D CA -0.474 53.514 54.000 -0.020 0.000 0.895 459 D CB 0.593 41.408 40.800 0.026 0.000 1.097 459 D HN 0.258 nan 8.370 nan 0.000 0.489 460 R N 3.400 123.891 120.500 -0.016 0.000 2.152 460 R HA -0.103 4.235 4.340 -0.003 0.000 0.232 460 R C 1.761 178.057 176.300 -0.007 0.000 1.117 460 R CA 1.026 57.115 56.100 -0.019 0.000 0.981 460 R CB -0.960 29.329 30.300 -0.018 0.000 0.870 460 R HN 0.512 nan 8.270 nan 0.000 0.451 461 A N 0.491 123.316 122.820 0.008 0.000 1.933 461 A HA -0.132 4.187 4.320 -0.003 0.000 0.218 461 A C 2.172 179.770 177.584 0.023 0.000 1.175 461 A CA 1.981 54.028 52.037 0.017 0.000 0.628 461 A CB -0.711 18.305 19.000 0.027 0.000 0.814 461 A HN 0.306 nan 8.150 nan 0.000 0.444 462 T N -0.345 114.226 114.554 0.029 0.000 2.777 462 T HA -0.094 4.255 4.350 -0.003 0.000 0.266 462 T C 1.863 176.575 174.700 0.020 0.000 1.040 462 T CA 1.443 63.567 62.100 0.040 0.000 1.141 462 T CB -0.414 68.486 68.868 0.053 0.000 0.868 462 T HN 0.160 nan 8.240 nan 0.000 0.444 463 V N 1.712 121.619 119.914 -0.011 0.000 2.332 463 V HA -0.202 3.917 4.120 -0.003 0.000 0.248 463 V C 2.609 178.691 176.094 -0.021 0.000 1.055 463 V CA 1.623 63.902 62.300 -0.034 0.000 1.038 463 V CB -0.605 31.183 31.823 -0.058 0.000 0.651 463 V HN 0.409 nan 8.190 nan 0.000 0.450 464 R N -0.010 120.484 120.500 -0.011 0.000 2.120 464 R HA -0.161 4.178 4.340 -0.003 0.000 0.234 464 R C 2.385 178.686 176.300 0.002 0.000 1.123 464 R CA 1.299 57.395 56.100 -0.007 0.000 0.975 464 R CB -0.325 29.974 30.300 -0.002 0.000 0.866 464 R HN 0.520 nan 8.270 nan 0.000 0.446 465 K N 0.479 120.888 120.400 0.016 0.000 2.097 465 K HA -0.110 4.209 4.320 -0.003 0.000 0.206 465 K C 2.052 178.667 176.600 0.024 0.000 1.049 465 K CA 1.240 57.543 56.287 0.026 0.000 0.933 465 K CB -0.101 32.425 32.500 0.044 0.000 0.717 465 K HN 0.176 nan 8.250 nan 0.000 0.442 466 I N 0.655 121.243 120.570 0.030 0.000 2.202 466 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 466 I C 2.718 178.820 176.117 -0.026 0.000 1.091 466 I CA 0.953 62.274 61.300 0.036 0.000 1.368 466 I CB -0.265 37.774 38.000 0.065 0.000 1.058 466 I HN 0.159 nan 8.210 nan 0.000 0.410 467 R N 1.173 121.651 120.500 -0.038 0.000 2.091 467 R HA -0.218 4.120 4.340 -0.003 0.000 0.238 467 R C 1.715 177.987 176.300 -0.046 0.000 1.136 467 R CA 2.164 58.229 56.100 -0.058 0.000 0.959 467 R CB -0.369 29.905 30.300 -0.044 0.000 0.856 467 R HN 0.311 nan 8.270 nan 0.000 0.437 468 D N 0.310 120.698 120.400 -0.020 0.000 2.144 468 D HA -0.118 4.520 4.640 -0.003 0.000 0.199 468 D C 1.731 178.029 176.300 -0.002 0.000 0.984 468 D CA 1.534 55.531 54.000 -0.006 0.000 0.834 468 D CB -0.227 40.577 40.800 0.005 0.000 0.955 468 D HN 0.396 nan 8.370 nan 0.000 0.465 469 A N 0.548 123.364 122.820 -0.007 0.000 1.898 469 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 469 A C 2.366 179.951 177.584 0.000 0.000 1.181 469 A CA 0.754 52.795 52.037 0.007 0.000 0.620 469 A CB -0.641 18.360 19.000 0.003 0.000 0.819 469 A HN 0.179 nan 8.150 nan 0.000 0.442 470 I N 0.052 120.554 120.570 -0.114 0.000 2.179 470 I HA -0.250 3.919 4.170 -0.003 0.000 0.242 470 I C 1.782 177.879 176.117 -0.034 0.000 1.088 470 I CA 1.518 62.648 61.300 -0.283 0.000 1.357 470 I CB -0.458 37.240 38.000 -0.504 0.000 1.051 470 I HN 0.227 nan 8.210 nan 0.000 0.409 471 D N 0.793 121.180 120.400 -0.020 0.000 2.178 471 D HA -0.155 4.484 4.640 -0.003 0.000 0.201 471 D C 1.563 177.900 176.300 0.062 0.000 0.980 471 D CA 1.331 55.347 54.000 0.026 0.000 0.842 471 D CB -0.469 40.337 40.800 0.009 0.000 0.948 471 D HN 0.414 nan 8.370 nan 0.000 0.472 472 N N 0.196 118.933 118.700 0.062 0.000 2.336 472 N HA 0.044 4.782 4.740 -0.003 0.000 0.189 472 N C -0.441 175.130 175.510 0.101 0.000 1.113 472 N CA -0.042 53.048 53.050 0.067 0.000 0.858 472 N CB 0.260 38.775 38.487 0.047 0.000 0.970 472 N HN 0.027 nan 8.380 nan 0.000 0.471 473 Q N -0.067 119.840 119.800 0.179 0.000 2.451 473 Q HA -0.176 4.162 4.340 -0.003 0.000 0.305 473 Q C -0.721 175.373 176.000 0.157 0.000 1.345 473 Q CA 0.853 56.800 55.803 0.241 0.000 0.854 473 Q CB -2.186 26.630 28.738 0.129 0.000 1.162 473 Q HN 0.521 nan 8.270 nan 0.000 0.440 474 T N -3.530 111.120 114.554 0.159 0.000 2.901 474 T HA 0.575 4.923 4.350 -0.003 0.000 0.293 474 T C -0.065 174.691 174.700 0.095 0.000 1.084 474 T CA -0.857 61.301 62.100 0.097 0.000 1.008 474 T CB 2.116 71.021 68.868 0.061 0.000 1.170 474 T HN 0.317 nan 8.240 nan 0.000 0.509 475 E N 0.154 120.385 120.200 0.050 0.000 2.349 475 E HA 0.648 4.997 4.350 -0.003 0.000 0.262 475 E C -0.841 175.745 176.600 -0.025 0.000 1.088 475 E CA -1.015 55.378 56.400 -0.013 0.000 0.899 475 E CB 1.367 31.079 29.700 0.019 0.000 1.044 475 E HN 0.497 nan 8.360 nan 0.000 0.420 476 V N 0.939 120.779 119.914 -0.124 0.000 3.120 476 V HA 0.441 4.560 4.120 -0.003 0.000 0.303 476 V C -1.517 174.530 176.094 -0.078 0.000 1.238 476 V CA -0.376 61.893 62.300 -0.052 0.000 1.008 476 V CB 2.860 34.672 31.823 -0.018 0.000 1.064 476 V HN 0.933 nan 8.190 nan 0.000 0.434 477 T N 4.392 118.974 114.554 0.047 0.000 2.881 477 T HA 0.735 5.084 4.350 -0.003 0.000 0.291 477 T C -0.788 173.963 174.700 0.085 0.000 0.990 477 T CA -0.330 61.820 62.100 0.084 0.000 0.976 477 T CB 1.353 70.314 68.868 0.155 0.000 0.970 477 T HN 1.182 nan 8.240 nan 0.000 0.438 478 V N 1.092 121.078 119.914 0.120 0.000 3.182 478 V HA 0.739 4.857 4.120 -0.003 0.000 0.308 478 V C -1.631 174.559 176.094 0.160 0.000 1.240 478 V CA -1.259 61.127 62.300 0.142 0.000 1.063 478 V CB 2.224 34.149 31.823 0.171 0.000 1.076 478 V HN 0.775 nan 8.190 nan 0.000 0.446 479 Q N 1.708 121.584 119.800 0.126 0.000 2.340 479 Q HA 0.859 5.198 4.340 -0.003 0.000 0.268 479 Q C -1.117 175.033 176.000 0.251 0.000 1.031 479 Q CA -0.639 55.262 55.803 0.164 0.000 0.804 479 Q CB 2.625 31.313 28.738 -0.083 0.000 1.286 479 Q HN 0.883 nan 8.270 nan 0.000 0.448 480 L N -1.005 120.311 121.223 0.155 0.000 2.540 480 L HA 0.664 5.002 4.340 -0.003 0.000 0.256 480 L C -1.334 175.190 176.870 -0.577 0.000 1.001 480 L CA -1.217 53.522 54.840 -0.169 0.000 0.843 480 L CB 1.539 43.518 42.059 -0.133 0.000 1.436 480 L HN 0.535 nan 8.230 nan 0.000 0.410 481 I N 2.143 122.160 120.570 -0.921 0.000 2.416 481 I HA 0.287 4.455 4.170 -0.003 0.000 0.288 481 I C -0.003 175.640 176.117 -0.789 0.000 1.051 481 I CA 0.282 60.934 61.300 -1.080 0.000 1.375 481 I CB 0.821 38.191 38.000 -1.050 0.000 1.407 481 I HN 0.690 nan 8.210 nan 0.000 0.516 482 N N 4.197 122.262 118.700 -1.059 0.000 2.701 482 N HA 0.595 5.333 4.740 -0.003 0.000 0.290 482 N C -1.689 173.128 175.510 -1.155 0.000 1.338 482 N CA -0.776 51.693 53.050 -0.968 0.000 0.799 482 N CB 1.998 39.815 38.487 -1.116 0.000 1.491 482 N HN 0.282 nan 8.380 nan 0.000 0.540 483 Y N -0.242 119.797 120.300 -0.435 0.000 2.492 483 Y HA 0.253 4.801 4.550 -0.003 0.000 0.346 483 Y C 0.576 176.605 175.900 0.215 0.000 0.997 483 Y CA -0.899 57.154 58.100 -0.079 0.000 1.025 483 Y CB 1.634 40.065 38.460 -0.049 0.000 1.263 483 Y HN 0.465 nan 8.280 nan 0.000 0.454 484 T N -1.994 112.803 114.554 0.406 0.000 2.754 484 T HA 0.151 4.499 4.350 -0.003 0.000 0.286 484 T C 1.267 176.025 174.700 0.097 0.000 0.997 484 T CA -0.528 61.717 62.100 0.241 0.000 0.982 484 T CB 0.947 69.859 68.868 0.073 0.000 1.027 484 T HN 0.813 nan 8.240 nan 0.000 0.529 485 K N 0.118 120.362 120.400 -0.260 0.000 2.152 485 K HA -0.135 4.183 4.320 -0.003 0.000 0.206 485 K C 2.133 178.624 176.600 -0.181 0.000 1.048 485 K CA 1.688 57.680 56.287 -0.493 0.000 0.933 485 K CB -0.491 31.337 32.500 -1.119 0.000 0.721 485 K HN 0.725 nan 8.250 nan 0.000 0.447 486 S N -1.395 114.230 115.700 -0.124 0.000 2.593 486 S HA 0.165 4.634 4.470 -0.003 0.000 0.217 486 S C 1.124 175.728 174.600 0.007 0.000 0.966 486 S CA 0.307 58.471 58.200 -0.061 0.000 0.914 486 S CB 0.458 63.619 63.200 -0.064 0.000 0.776 486 S HN 0.536 nan 8.310 nan 0.000 0.523 487 G N 0.885 109.726 108.800 0.069 0.000 2.157 487 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.239 487 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.239 487 G C -0.161 174.881 174.900 0.237 0.000 0.982 487 G CA -0.171 45.018 45.100 0.149 0.000 0.650 487 G HN 0.559 nan 8.290 nan 0.000 0.527 488 K N 1.005 121.504 120.400 0.165 0.000 2.379 488 K HA 0.321 4.640 4.320 -0.003 0.000 0.284 488 K C 0.729 177.396 176.600 0.110 0.000 1.044 488 K CA -0.183 56.180 56.287 0.126 0.000 0.974 488 K CB 0.874 33.422 32.500 0.081 0.000 0.962 488 K HN 0.370 nan 8.250 nan 0.000 0.474 489 K N 4.341 124.717 120.400 -0.040 0.000 2.270 489 K HA 0.198 4.516 4.320 -0.003 0.000 0.276 489 K C -0.882 175.660 176.600 -0.097 0.000 1.023 489 K CA -0.331 55.727 56.287 -0.381 0.000 0.955 489 K CB 0.426 32.664 32.500 -0.436 0.000 0.975 489 K HN 0.468 nan 8.250 nan 0.000 0.471 490 F N 0.538 120.282 119.950 -0.343 0.000 2.626 490 F HA 0.517 5.042 4.527 -0.003 0.000 0.311 490 F C -1.660 174.011 175.800 -0.214 0.000 1.088 490 F CA -1.471 56.429 58.000 -0.167 0.000 0.949 490 F CB 0.492 39.443 39.000 -0.082 0.000 1.322 490 F HN 0.423 nan 8.300 nan 0.000 0.461 491 W N 2.034 123.362 121.300 0.046 0.000 2.316 491 W HA 0.462 5.120 4.660 -0.003 0.000 0.321 491 W C -0.157 176.429 176.519 0.112 0.000 1.203 491 W CA 0.088 57.419 57.345 -0.023 0.000 1.214 491 W CB 1.192 30.654 29.460 0.003 0.000 1.169 491 W HN 0.594 nan 8.180 nan 0.000 0.561 492 N N 3.772 122.625 118.700 0.255 0.000 2.531 492 N HA 0.178 4.917 4.740 -0.003 0.000 0.268 492 N C -1.957 173.724 175.510 0.286 0.000 1.023 492 N CA -0.682 52.536 53.050 0.279 0.000 0.896 492 N CB 0.891 39.453 38.487 0.125 0.000 1.233 492 N HN 0.364 nan 8.380 nan 0.000 0.512 493 L N 5.072 126.459 121.223 0.274 0.000 2.312 493 L HA 0.502 4.840 4.340 -0.003 0.000 0.287 493 L C -1.342 175.700 176.870 0.285 0.000 1.091 493 L CA -0.280 54.692 54.840 0.219 0.000 0.846 493 L CB -0.662 41.479 42.059 0.137 0.000 1.219 493 L HN 0.435 nan 8.230 nan 0.000 0.439 494 F N 5.169 125.194 119.950 0.124 0.000 2.444 494 F HA 0.478 5.004 4.527 -0.003 0.000 0.342 494 F C -0.917 174.979 175.800 0.159 0.000 1.121 494 F CA -0.612 57.468 58.000 0.134 0.000 0.997 494 F CB 0.897 39.950 39.000 0.089 0.000 1.130 494 F HN 0.676 nan 8.300 nan 0.000 0.454 495 H N 6.001 124.683 119.070 -0.647 0.000 2.529 495 H HA 0.643 5.198 4.556 -0.002 0.000 0.348 495 H C -2.025 172.796 175.328 -0.845 0.000 1.079 495 H CA -0.818 54.858 56.048 -0.620 0.000 1.198 495 H CB 1.641 31.259 29.762 -0.240 0.000 1.521 495 H HN 0.748 nan 8.280 nan 0.000 0.514 496 L N 5.225 125.669 121.223 -1.299 0.000 2.346 496 L HA 0.467 4.806 4.340 -0.003 0.000 0.276 496 L C -1.399 175.105 176.870 -0.610 0.000 1.006 496 L CA -0.294 54.093 54.840 -0.755 0.000 0.817 496 L CB 1.544 43.346 42.059 -0.427 0.000 1.272 496 L HN 0.926 nan 8.230 nan 0.000 0.421 497 Q N 4.014 123.689 119.800 -0.208 0.000 2.377 497 Q HA 0.664 5.003 4.340 -0.003 0.000 0.279 497 Q C -2.959 173.084 176.000 0.072 0.000 1.049 497 Q CA -2.101 53.681 55.803 -0.035 0.000 0.825 497 Q CB 2.006 30.734 28.738 -0.017 0.000 1.401 497 Q HN 0.358 nan 8.270 nan 0.000 0.404 498 P HA 0.114 nan 4.420 nan 0.000 0.275 498 P C -1.056 176.125 177.300 -0.198 0.000 1.228 498 P CA -0.220 62.659 63.100 -0.368 0.000 0.786 498 P CB 0.591 32.064 31.700 -0.379 0.000 0.927 499 M N 3.204 122.678 119.600 -0.210 0.000 2.227 499 M HA 0.389 4.868 4.480 -0.003 0.000 0.335 499 M C -0.499 175.721 176.300 -0.133 0.000 1.053 499 M CA -0.502 54.743 55.300 -0.091 0.000 0.973 499 M CB 1.223 33.843 32.600 0.034 0.000 1.623 499 M HN 0.234 nan 8.290 nan 0.000 0.434 500 R N 2.118 122.557 120.500 -0.102 0.000 2.604 500 R HA 0.389 4.727 4.340 -0.003 0.000 0.287 500 R C -0.683 175.563 176.300 -0.090 0.000 0.970 500 R CA -0.808 55.225 56.100 -0.112 0.000 0.946 500 R CB 1.169 31.416 30.300 -0.089 0.000 1.127 500 R HN 0.708 nan 8.270 nan 0.000 0.473 501 D N 0.489 120.826 120.400 -0.105 0.000 2.447 501 D HA -0.021 4.618 4.640 -0.003 0.000 0.265 501 D C 0.608 176.872 176.300 -0.059 0.000 1.250 501 D CA -0.305 53.643 54.000 -0.087 0.000 1.046 501 D CB 0.478 41.212 40.800 -0.110 0.000 1.095 501 D HN 0.406 nan 8.370 nan 0.000 0.555 502 Q N -0.648 119.123 119.800 -0.047 0.000 2.112 502 Q HA -0.198 4.141 4.340 -0.003 0.000 0.206 502 Q C 1.928 177.908 176.000 -0.034 0.000 0.987 502 Q CA 1.706 57.489 55.803 -0.034 0.000 0.858 502 Q CB -0.168 28.553 28.738 -0.027 0.000 0.905 502 Q HN 0.440 nan 8.270 nan 0.000 0.420 503 K N -1.177 119.201 120.400 -0.038 0.000 2.032 503 K HA -0.134 4.184 4.320 -0.003 0.000 0.209 503 K C 1.312 177.890 176.600 -0.035 0.000 1.048 503 K CA 1.195 57.462 56.287 -0.034 0.000 0.927 503 K CB -0.053 32.425 32.500 -0.036 0.000 0.712 503 K HN 0.428 nan 8.250 nan 0.000 0.441 504 G N 1.008 109.780 108.800 -0.046 0.000 2.234 504 G HA2 -0.117 3.842 3.960 -0.003 0.000 0.153 504 G HA3 -0.117 3.842 3.960 -0.003 0.000 0.153 504 G C -0.855 174.011 174.900 -0.057 0.000 1.013 504 G CA -0.307 44.766 45.100 -0.046 0.000 0.712 504 G HN 0.163 nan 8.290 nan 0.000 0.491 505 D N 0.623 120.982 120.400 -0.067 0.000 2.283 505 D HA 0.466 5.104 4.640 -0.003 0.000 0.248 505 D C 0.809 177.037 176.300 -0.121 0.000 1.072 505 D CA -0.376 53.577 54.000 -0.080 0.000 0.929 505 D CB 2.086 42.843 40.800 -0.071 0.000 1.182 505 D HN 0.050 nan 8.370 nan 0.000 0.433 506 V N 1.878 121.708 119.914 -0.140 0.000 2.540 506 V HA -0.059 4.059 4.120 -0.003 0.000 0.297 506 V C 1.439 177.387 176.094 -0.243 0.000 1.024 506 V CA 0.662 62.828 62.300 -0.223 0.000 1.105 506 V CB 0.998 32.656 31.823 -0.276 0.000 0.938 506 V HN 0.580 nan 8.190 nan 0.000 0.482 507 Q N 3.670 123.283 119.800 -0.311 0.000 2.462 507 Q HA 0.181 4.519 4.340 -0.003 0.000 0.224 507 Q C -0.576 175.086 176.000 -0.564 0.000 0.911 507 Q CA 0.442 55.959 55.803 -0.476 0.000 0.925 507 Q CB 0.661 29.035 28.738 -0.606 0.000 1.063 507 Q HN 0.727 nan 8.270 nan 0.000 0.572 508 Y N -1.590 118.631 120.300 -0.132 0.000 2.609 508 Y HA 0.452 5.001 4.550 -0.002 0.000 0.342 508 Y C -1.139 174.615 175.900 -0.243 0.000 1.058 508 Y CA -1.307 56.755 58.100 -0.063 0.000 1.055 508 Y CB 1.293 39.769 38.460 0.025 0.000 1.292 508 Y HN -0.092 nan 8.280 nan 0.000 0.476 509 F N 1.548 121.631 119.950 0.221 0.000 2.450 509 F HA 0.640 5.166 4.527 -0.002 0.000 0.332 509 F C -0.320 175.543 175.800 0.105 0.000 1.093 509 F CA -0.698 57.373 58.000 0.118 0.000 1.003 509 F CB 1.208 40.258 39.000 0.084 0.000 1.151 509 F HN 0.103 nan 8.300 nan 0.000 0.474 510 I N 1.813 122.524 120.570 0.234 0.000 2.404 510 I HA 0.601 4.770 4.170 -0.003 0.000 0.293 510 I C 0.082 176.284 176.117 0.142 0.000 0.992 510 I CA -0.490 60.901 61.300 0.150 0.000 1.149 510 I CB 1.783 39.814 38.000 0.051 0.000 1.315 510 I HN 0.675 nan 8.210 nan 0.000 0.446 511 G N 5.362 114.285 108.800 0.205 0.000 2.609 511 G HA2 0.637 4.596 3.960 -0.003 0.000 0.308 511 G HA3 0.637 4.596 3.960 -0.003 0.000 0.308 511 G C -1.347 173.758 174.900 0.341 0.000 1.369 511 G CA -0.339 44.920 45.100 0.265 0.000 0.958 511 G HN 0.322 nan 8.290 nan 0.000 0.499 512 V N 2.071 122.137 119.914 0.253 0.000 2.495 512 V HA 0.484 4.603 4.120 -0.003 0.000 0.298 512 V C -0.629 175.709 176.094 0.407 0.000 1.031 512 V CA -0.820 61.675 62.300 0.324 0.000 0.871 512 V CB 1.684 33.634 31.823 0.212 0.000 0.988 512 V HN 0.753 nan 8.190 nan 0.000 0.432 513 Q N 4.026 124.089 119.800 0.437 0.000 2.331 513 Q HA 0.551 4.889 4.340 -0.003 0.000 0.267 513 Q C -0.936 175.240 176.000 0.293 0.000 1.006 513 Q CA -0.289 55.770 55.803 0.428 0.000 0.818 513 Q CB 2.280 31.290 28.738 0.454 0.000 1.276 513 Q HN 0.536 nan 8.270 nan 0.000 0.450 514 L N 4.747 126.123 121.223 0.256 0.000 2.283 514 L HA 0.384 4.722 4.340 -0.003 0.000 0.281 514 L C -0.948 176.040 176.870 0.197 0.000 1.033 514 L CA -0.369 54.580 54.840 0.182 0.000 0.848 514 L CB 0.591 42.735 42.059 0.141 0.000 1.226 514 L HN 0.798 nan 8.230 nan 0.000 0.429 515 D N 3.157 123.648 120.400 0.153 0.000 2.255 515 D HA 0.581 5.220 4.640 -0.003 0.000 0.249 515 D C 0.035 176.429 176.300 0.157 0.000 1.078 515 D CA -0.254 53.856 54.000 0.184 0.000 0.896 515 D CB 2.776 43.543 40.800 -0.055 0.000 1.194 515 D HN 0.569 nan 8.370 nan 0.000 0.429 516 G N -0.589 108.356 108.800 0.242 0.000 2.749 516 G HA2 0.421 4.379 3.960 -0.003 0.000 0.300 516 G HA3 0.421 4.379 3.960 -0.003 0.000 0.300 516 G C 0.178 175.229 174.900 0.252 0.000 1.352 516 G CA -0.232 44.980 45.100 0.186 0.000 0.789 516 G HN 0.480 nan 8.290 nan 0.000 0.509 517 T N -2.375 112.288 114.554 0.181 0.000 3.054 517 T HA 0.377 4.725 4.350 -0.003 0.000 0.255 517 T C 0.282 175.113 174.700 0.219 0.000 1.035 517 T CA 0.706 62.931 62.100 0.210 0.000 0.941 517 T CB 0.068 69.008 68.868 0.120 0.000 1.026 517 T HN 0.758 nan 8.240 nan 0.000 0.533 518 E N 0.584 120.800 120.200 0.027 0.000 2.445 518 E HA 0.214 4.563 4.350 -0.003 0.000 0.279 518 E C -1.627 174.477 176.600 -0.827 0.000 1.018 518 E CA -0.861 55.308 56.400 -0.386 0.000 0.816 518 E CB 0.608 30.194 29.700 -0.190 0.000 1.356 518 E HN 0.396 nan 8.360 nan 0.000 0.462 519 H N 0.372 118.540 119.070 -1.503 0.000 2.929 519 H HA 0.366 4.920 4.556 -0.002 0.000 0.317 519 H C 0.246 175.258 175.328 -0.527 0.000 1.031 519 H CA -0.203 55.100 56.048 -1.242 0.000 1.466 519 H CB 0.713 29.702 29.762 -1.289 0.000 1.482 519 H HN 0.445 nan 8.280 nan 0.000 0.561 520 V N 3.144 122.986 119.914 -0.119 0.000 2.966 520 V HA 0.688 4.806 4.120 -0.003 0.000 0.317 520 V C -0.072 176.078 176.094 0.093 0.000 1.070 520 V CA -0.948 61.346 62.300 -0.010 0.000 1.008 520 V CB 2.026 33.826 31.823 -0.039 0.000 1.070 520 V HN 0.877 nan 8.190 nan 0.000 0.457 521 R N 0.239 120.759 120.500 0.033 0.000 2.831 521 R HA 0.462 4.801 4.340 -0.003 0.000 0.266 521 R C -0.703 175.601 176.300 0.008 0.000 1.051 521 R CA -0.585 55.533 56.100 0.030 0.000 0.943 521 R CB 1.062 31.357 30.300 -0.007 0.000 1.228 521 R HN 0.939 nan 8.270 nan 0.000 0.467 522 D N 0.295 120.699 120.400 0.006 0.000 3.584 522 D HA -0.361 4.278 4.640 -0.003 0.000 0.153 522 D C 1.227 177.527 176.300 -0.000 0.000 0.949 522 D CA 1.960 55.960 54.000 0.000 0.000 1.011 522 D CB -1.050 39.745 40.800 -0.007 0.000 0.476 522 D HN 0.637 nan 8.370 nan 0.000 0.460 523 A N 0.667 123.484 122.820 -0.004 0.000 1.908 523 A HA 0.015 4.334 4.320 -0.003 0.000 0.218 523 A C 2.338 179.920 177.584 -0.003 0.000 1.181 523 A CA 4.042 56.077 52.037 -0.004 0.000 0.627 523 A CB -0.952 18.045 19.000 -0.005 0.000 0.818 523 A HN 0.728 nan 8.150 nan 0.000 0.445 524 A N -0.518 122.300 122.820 -0.004 0.000 1.902 524 A HA -0.179 4.140 4.320 -0.003 0.000 0.217 524 A C 2.047 179.630 177.584 -0.001 0.000 1.181 524 A CA 1.835 53.870 52.037 -0.003 0.000 0.623 524 A CB -0.561 18.434 19.000 -0.007 0.000 0.818 524 A HN 0.698 nan 8.150 nan 0.000 0.443 525 E N -0.355 119.846 120.200 0.002 0.000 2.051 525 E HA -0.252 4.096 4.350 -0.003 0.000 0.192 525 E C 2.290 178.892 176.600 0.002 0.000 0.991 525 E CA 1.310 57.713 56.400 0.005 0.000 0.799 525 E CB -0.178 29.532 29.700 0.017 0.000 0.748 525 E HN 0.573 nan 8.360 nan 0.000 0.449 526 R N 0.367 120.867 120.500 0.000 0.000 2.091 526 R HA -0.179 4.160 4.340 -0.003 0.000 0.238 526 R C 2.151 178.445 176.300 -0.010 0.000 1.136 526 R CA 1.967 58.064 56.100 -0.005 0.000 0.959 526 R CB -0.039 30.258 30.300 -0.005 0.000 0.856 526 R HN 0.280 nan 8.270 nan 0.000 0.437 527 E N -1.145 119.051 120.200 -0.007 0.000 2.077 527 E HA -0.131 4.218 4.350 -0.003 0.000 0.193 527 E C 1.947 178.543 176.600 -0.006 0.000 0.989 527 E CA 1.095 57.491 56.400 -0.007 0.000 0.800 527 E CB -0.216 29.482 29.700 -0.003 0.000 0.746 527 E HN 0.559 nan 8.360 nan 0.000 0.452 528 G N 1.129 109.930 108.800 0.000 0.000 2.418 528 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.217 528 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.217 528 G C 1.773 176.670 174.900 -0.004 0.000 1.158 528 G CA 0.749 45.855 45.100 0.009 0.000 0.771 528 G HN 0.116 nan 8.290 nan 0.000 0.545 529 V N 1.115 121.019 119.914 -0.016 0.000 2.343 529 V HA -0.233 3.886 4.120 -0.003 0.000 0.247 529 V C 2.921 178.963 176.094 -0.086 0.000 1.051 529 V CA 2.182 64.453 62.300 -0.047 0.000 1.036 529 V CB -0.419 31.382 31.823 -0.037 0.000 0.654 529 V HN 0.389 nan 8.190 nan 0.000 0.451 530 M N -1.116 118.448 119.600 -0.060 0.000 2.117 530 M HA -0.169 4.310 4.480 -0.003 0.000 0.262 530 M C 2.148 178.410 176.300 -0.063 0.000 1.065 530 M CA 1.689 56.950 55.300 -0.066 0.000 1.114 530 M CB -0.491 32.084 32.600 -0.042 0.000 1.361 530 M HN 0.251 nan 8.290 nan 0.000 0.408 531 L N 0.681 121.881 121.223 -0.038 0.000 1.994 531 L HA -0.181 4.158 4.340 -0.003 0.000 0.208 531 L C 2.429 179.279 176.870 -0.033 0.000 1.071 531 L CA 1.815 56.641 54.840 -0.023 0.000 0.745 531 L CB -1.075 40.986 42.059 0.002 0.000 0.892 531 L HN 0.389 nan 8.230 nan 0.000 0.431 532 I N -3.323 117.225 120.570 -0.038 0.000 2.394 532 I HA -0.190 3.978 4.170 -0.003 0.000 0.251 532 I C 2.487 178.532 176.117 -0.121 0.000 1.136 532 I CA 1.261 62.543 61.300 -0.029 0.000 1.425 532 I CB -0.491 37.523 38.000 0.023 0.000 1.079 532 I HN 0.107 nan 8.210 nan 0.000 0.425 533 K N 2.310 122.558 120.400 -0.254 0.000 2.057 533 K HA -0.210 4.108 4.320 -0.003 0.000 0.207 533 K C 2.102 178.609 176.600 -0.156 0.000 1.049 533 K CA 1.937 58.013 56.287 -0.351 0.000 0.931 533 K CB -0.313 31.971 32.500 -0.360 0.000 0.714 533 K HN 0.291 nan 8.250 nan 0.000 0.440 534 K N -0.156 120.180 120.400 -0.106 0.000 2.057 534 K HA -0.045 4.274 4.320 -0.003 0.000 0.207 534 K C 1.814 178.377 176.600 -0.062 0.000 1.049 534 K CA 2.142 58.388 56.287 -0.069 0.000 0.931 534 K CB -0.791 31.679 32.500 -0.050 0.000 0.714 534 K HN 0.211 nan 8.250 nan 0.000 0.440 535 T N 0.479 115.001 114.554 -0.053 0.000 2.684 535 T HA -0.137 4.212 4.350 -0.003 0.000 0.267 535 T C 1.815 176.455 174.700 -0.100 0.000 1.036 535 T CA 1.521 63.586 62.100 -0.058 0.000 1.148 535 T CB -0.587 68.276 68.868 -0.009 0.000 0.863 535 T HN 0.407 nan 8.240 nan 0.000 0.436 536 A N 1.788 124.576 122.820 -0.054 0.000 1.908 536 A HA -0.171 4.148 4.320 -0.003 0.000 0.218 536 A C 2.303 179.846 177.584 -0.067 0.000 1.181 536 A CA 1.448 53.465 52.037 -0.034 0.000 0.627 536 A CB -0.432 18.643 19.000 0.125 0.000 0.818 536 A HN 0.378 nan 8.150 nan 0.000 0.445 537 E N 0.360 120.526 120.200 -0.057 0.000 2.110 537 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 537 E C 1.689 178.240 176.600 -0.081 0.000 0.988 537 E CA 1.131 57.496 56.400 -0.058 0.000 0.804 537 E CB -0.468 29.204 29.700 -0.047 0.000 0.745 537 E HN 0.598 nan 8.360 nan 0.000 0.458 538 N N 0.903 119.543 118.700 -0.099 0.000 2.166 538 N HA -0.100 4.638 4.740 -0.003 0.000 0.186 538 N C 2.074 177.480 175.510 -0.173 0.000 1.019 538 N CA 0.727 53.709 53.050 -0.114 0.000 0.856 538 N CB -0.283 38.141 38.487 -0.105 0.000 0.993 538 N HN 0.223 nan 8.380 nan 0.000 0.426 539 I N 0.996 121.409 120.570 -0.261 0.000 2.252 539 I HA -0.220 3.949 4.170 -0.003 0.000 0.245 539 I C 2.227 178.209 176.117 -0.226 0.000 1.102 539 I CA 1.061 62.132 61.300 -0.382 0.000 1.385 539 I CB -0.243 37.397 38.000 -0.600 0.000 1.064 539 I HN 0.109 nan 8.210 nan 0.000 0.414 540 D N 1.084 121.397 120.400 -0.146 0.000 2.104 540 D HA -0.283 4.356 4.640 -0.003 0.000 0.194 540 D C 2.006 178.266 176.300 -0.067 0.000 0.994 540 D CA 1.690 55.642 54.000 -0.080 0.000 0.830 540 D CB 0.024 40.794 40.800 -0.051 0.000 0.959 540 D HN 0.447 nan 8.370 nan 0.000 0.452 541 E N 0.003 120.160 120.200 -0.073 0.000 2.051 541 E HA -0.173 4.176 4.350 -0.003 0.000 0.192 541 E C 2.065 178.629 176.600 -0.061 0.000 0.991 541 E CA 1.176 57.542 56.400 -0.055 0.000 0.799 541 E CB -0.145 29.525 29.700 -0.051 0.000 0.748 541 E HN 0.280 nan 8.360 nan 0.000 0.449 542 A N 1.057 123.822 122.820 -0.092 0.000 1.930 542 A HA -0.036 4.282 4.320 -0.003 0.000 0.217 542 A C 2.344 179.867 177.584 -0.103 0.000 1.175 542 A CA 1.611 53.591 52.037 -0.095 0.000 0.627 542 A CB -0.621 18.305 19.000 -0.123 0.000 0.815 542 A HN 0.411 nan 8.150 nan 0.000 0.443 543 A N -0.178 122.567 122.820 -0.124 0.000 2.067 543 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 543 A C 1.958 179.538 177.584 -0.007 0.000 1.158 543 A CA 1.524 53.495 52.037 -0.110 0.000 0.661 543 A CB -0.397 18.531 19.000 -0.121 0.000 0.801 543 A HN 0.554 nan 8.150 nan 0.000 0.452 544 K N -0.162 120.238 120.400 0.001 0.000 2.211 544 K HA -0.127 4.191 4.320 -0.003 0.000 0.204 544 K C 0.784 177.400 176.600 0.027 0.000 1.047 544 K CA 1.270 57.572 56.287 0.026 0.000 0.935 544 K CB 0.027 32.530 32.500 0.005 0.000 0.728 544 K HN 0.377 nan 8.250 nan 0.000 0.452 545 E N 0.567 120.773 120.200 0.009 0.000 2.476 545 E HA 0.016 4.364 4.350 -0.003 0.000 0.196 545 E C -0.195 176.424 176.600 0.031 0.000 1.029 545 E CA -0.174 56.237 56.400 0.018 0.000 0.896 545 E CB 0.070 29.776 29.700 0.009 0.000 1.012 545 E HN 0.094 nan 8.360 nan 0.000 0.475 546 L N 1.984 123.226 121.223 0.032 0.000 2.500 546 L HA 0.119 4.458 4.340 -0.003 0.000 0.272 546 L C -0.076 176.863 176.870 0.114 0.000 1.149 546 L CA 0.211 55.085 54.840 0.057 0.000 0.897 546 L CB 0.012 42.085 42.059 0.023 0.000 1.178 546 L HN -0.059 nan 8.230 nan 0.000 0.473 547 I N 5.573 126.215 120.570 0.121 0.000 2.471 547 I HA 0.128 4.296 4.170 -0.003 0.000 0.286 547 I C 0.446 176.663 176.117 0.167 0.000 1.079 547 I CA -0.111 61.258 61.300 0.116 0.000 1.398 547 I CB 0.432 38.495 38.000 0.104 0.000 1.403 547 I HN 0.619 nan 8.210 nan 0.000 0.530 548 K N 6.803 127.245 120.400 0.070 0.000 2.281 548 K HA 0.365 4.684 4.320 -0.003 0.000 0.272 548 K C -1.227 175.315 176.600 -0.097 0.000 1.048 548 K CA -0.472 55.793 56.287 -0.037 0.000 0.898 548 K CB 1.105 33.389 32.500 -0.362 0.000 1.128 548 K HN 0.716 nan 8.250 nan 0.000 0.460 549 C N 5.106 124.458 119.300 0.087 0.000 2.345 549 C HA 0.623 5.082 4.460 -0.003 0.000 0.323 549 C C -0.829 174.218 174.990 0.094 0.000 1.276 549 C CA -0.458 58.585 59.018 0.041 0.000 1.543 549 C CB 0.456 28.298 27.740 0.170 0.000 2.211 549 C HN 0.623 nan 8.230 nan 0.000 0.493 550 V N 6.715 126.557 119.914 -0.119 0.000 2.495 550 V HA 0.523 4.642 4.120 -0.003 0.000 0.298 550 V C -0.278 175.922 176.094 0.176 0.000 1.031 550 V CA -0.410 61.918 62.300 0.047 0.000 0.871 550 V CB 1.849 33.590 31.823 -0.136 0.000 0.988 550 V HN 0.733 nan 8.190 nan 0.000 0.432 551 V N 5.959 126.026 119.914 0.255 0.000 2.357 551 V HA 0.646 4.764 4.120 -0.003 0.000 0.284 551 V C -0.090 176.085 176.094 0.136 0.000 1.018 551 V CA -0.434 61.973 62.300 0.178 0.000 0.841 551 V CB 1.555 33.473 31.823 0.158 0.000 0.991 551 V HN 0.754 nan 8.190 nan 0.000 0.437 552 V N 2.002 121.931 119.914 0.025 0.000 3.074 552 V HA 1.168 5.286 4.120 -0.003 0.000 0.314 552 V C 0.007 175.723 176.094 -0.630 0.000 1.117 552 V CA -0.095 62.064 62.300 -0.235 0.000 1.014 552 V CB 1.734 33.485 31.823 -0.121 0.000 1.057 552 V HN 1.464 nan 8.190 nan 0.000 0.438 553 G N 0.627 108.626 108.800 -1.334 0.000 2.353 553 G HA2 0.318 4.276 3.960 -0.003 0.000 0.308 553 G HA3 0.318 4.276 3.960 -0.003 0.000 0.308 553 G C -1.634 172.919 174.900 -0.578 0.000 1.418 553 G CA -0.597 43.726 45.100 -1.295 0.000 0.966 553 G HN 0.963 nan 8.290 nan 0.000 0.638 554 D N -0.110 120.333 120.400 0.072 0.000 2.443 554 D HA 0.426 5.064 4.640 -0.003 0.000 0.234 554 D C 1.393 177.816 176.300 0.205 0.000 1.172 554 D CA 1.376 55.614 54.000 0.397 0.000 0.878 554 D CB 0.490 41.559 40.800 0.449 0.000 1.204 554 D HN 0.811 nan 8.370 nan 0.000 0.453 555 G N -0.062 108.886 108.800 0.247 0.000 2.353 555 G HA2 0.331 4.289 3.960 -0.003 0.000 0.239 555 G HA3 0.331 4.289 3.960 -0.003 0.000 0.239 555 G C 0.763 175.714 174.900 0.085 0.000 1.295 555 G CA 0.201 45.419 45.100 0.197 0.000 0.884 555 G HN 0.963 nan 8.290 nan 0.000 0.537 556 A N 0.227 123.031 122.820 -0.027 0.000 3.021 556 A HA -0.216 4.102 4.320 -0.003 0.000 0.257 556 A C 1.870 179.367 177.584 -0.145 0.000 1.277 556 A CA 2.088 53.930 52.037 -0.325 0.000 1.012 556 A CB -2.213 16.477 19.000 -0.516 0.000 1.147 556 A HN 2.233 nan 8.150 nan 0.000 0.861 557 V N -3.680 116.210 119.914 -0.040 0.000 3.041 557 V HA 0.496 4.614 4.120 -0.003 0.000 0.260 557 V C 1.867 177.934 176.094 -0.045 0.000 1.105 557 V CA 1.554 63.840 62.300 -0.023 0.000 1.125 557 V CB -0.220 31.612 31.823 0.014 0.000 0.730 557 V HN 2.501 nan 8.190 nan 0.000 0.479 558 G N 0.079 108.854 108.800 -0.041 0.000 2.148 558 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.157 558 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.157 558 G C 0.556 175.432 174.900 -0.039 0.000 1.012 558 G CA 0.243 45.324 45.100 -0.032 0.000 0.677 558 G HN 0.465 nan 8.290 nan 0.000 0.506 559 K N -0.193 120.189 120.400 -0.030 0.000 2.032 559 K HA -0.067 4.251 4.320 -0.003 0.000 0.209 559 K C 2.515 179.091 176.600 -0.041 0.000 1.048 559 K CA 1.916 58.187 56.287 -0.028 0.000 0.927 559 K CB -0.289 32.201 32.500 -0.016 0.000 0.712 559 K HN 0.301 nan 8.250 nan 0.000 0.441 560 T N 0.868 115.406 114.554 -0.027 0.000 2.777 560 T HA -0.131 4.218 4.350 -0.003 0.000 0.266 560 T C 2.154 176.758 174.700 -0.160 0.000 1.040 560 T CA 1.037 63.101 62.100 -0.060 0.000 1.141 560 T CB -0.362 68.522 68.868 0.026 0.000 0.868 560 T HN 0.290 nan 8.240 nan 0.000 0.444 561 C N 1.716 120.916 119.300 -0.167 0.000 2.425 561 C HA -0.019 4.440 4.460 -0.003 0.000 0.277 561 C C 2.621 177.479 174.990 -0.220 0.000 1.280 561 C CA 0.735 59.562 59.018 -0.318 0.000 1.744 561 C CB -1.417 26.082 27.740 -0.402 0.000 1.989 561 C HN 0.686 nan 8.230 nan 0.000 0.491 562 L N -0.402 120.760 121.223 -0.103 0.000 2.156 562 L HA 0.024 4.363 4.340 -0.003 0.000 0.208 562 L C 2.083 178.955 176.870 0.004 0.000 1.095 562 L CA 1.864 56.703 54.840 -0.002 0.000 0.770 562 L CB -1.095 40.985 42.059 0.035 0.000 0.914 562 L HN 0.217 nan 8.230 nan 0.000 0.439 563 L N -0.434 120.693 121.223 -0.160 0.000 2.072 563 L HA -0.089 4.250 4.340 -0.003 0.000 0.205 563 L C 2.646 179.222 176.870 -0.490 0.000 1.079 563 L CA 1.223 55.816 54.840 -0.411 0.000 0.752 563 L CB -0.465 41.073 42.059 -0.868 0.000 0.906 563 L HN 0.251 nan 8.230 nan 0.000 0.436 564 I N -0.997 119.321 120.570 -0.421 0.000 2.252 564 I HA -0.285 3.884 4.170 -0.003 0.000 0.245 564 I C 2.827 178.866 176.117 -0.129 0.000 1.102 564 I CA 1.223 62.390 61.300 -0.221 0.000 1.385 564 I CB -0.216 37.689 38.000 -0.159 0.000 1.064 564 I HN 0.202 nan 8.210 nan 0.000 0.414 565 S N 0.029 115.667 115.700 -0.103 0.000 2.368 565 S HA -0.248 4.220 4.470 -0.003 0.000 0.224 565 S C 2.173 176.795 174.600 0.037 0.000 1.029 565 S CA 1.293 59.492 58.200 -0.001 0.000 0.988 565 S CB -0.369 62.872 63.200 0.068 0.000 0.838 565 S HN 0.491 nan 8.310 nan 0.000 0.462 566 Y N 2.480 122.716 120.300 -0.106 0.000 2.200 566 Y HA -0.074 4.475 4.550 -0.002 0.000 0.290 566 Y C 2.684 178.478 175.900 -0.176 0.000 1.137 566 Y CA 2.185 60.199 58.100 -0.143 0.000 1.163 566 Y CB -0.962 37.304 38.460 -0.322 0.000 0.988 566 Y HN 0.476 nan 8.280 nan 0.000 0.518 567 T N -4.280 110.104 114.554 -0.284 0.000 3.067 567 T HA 0.006 4.354 4.350 -0.003 0.000 0.257 567 T C 1.341 175.928 174.700 -0.189 0.000 1.105 567 T CA 1.137 63.051 62.100 -0.310 0.000 1.104 567 T CB -0.545 68.244 68.868 -0.130 0.000 0.925 567 T HN 0.453 nan 8.240 nan 0.000 0.498 568 T N -2.074 112.406 114.554 -0.123 0.000 3.041 568 T HA 0.229 4.578 4.350 -0.003 0.000 0.276 568 T C 0.688 175.357 174.700 -0.053 0.000 0.948 568 T CA 0.018 62.072 62.100 -0.076 0.000 0.885 568 T CB -0.145 68.700 68.868 -0.039 0.000 1.175 568 T HN 0.206 nan 8.240 nan 0.000 0.529 569 N N 1.054 119.726 118.700 -0.047 0.000 2.778 569 N HA -0.137 4.602 4.740 -0.003 0.000 0.249 569 N C 0.278 175.806 175.510 0.030 0.000 1.069 569 N CA 1.060 54.108 53.050 -0.004 0.000 0.831 569 N CB -1.550 36.928 38.487 -0.014 0.000 1.142 569 N HN 0.937 nan 8.380 nan 0.000 0.573 570 A N -0.464 122.371 122.820 0.025 0.000 2.247 570 A HA 0.763 5.081 4.320 -0.003 0.000 0.313 570 A C -0.466 177.192 177.584 0.122 0.000 1.109 570 A CA -0.342 51.732 52.037 0.061 0.000 0.890 570 A CB 0.685 19.704 19.000 0.032 0.000 1.239 570 A HN 0.137 nan 8.150 nan 0.000 0.506 571 F N 0.533 120.487 119.950 0.005 0.000 2.499 571 F HA 0.523 5.048 4.527 -0.002 0.000 0.333 571 F C -1.381 174.429 175.800 0.016 0.000 1.138 571 F CA -1.716 56.290 58.000 0.010 0.000 0.945 571 F CB 2.011 41.016 39.000 0.009 0.000 1.181 571 F HN 0.435 nan 8.300 nan 0.000 0.435 572 P HA 0.148 nan 4.420 nan 0.000 0.217 572 P C 1.110 178.468 177.300 0.097 0.000 1.151 572 P CA 1.548 64.606 63.100 -0.070 0.000 0.828 572 P CB 0.035 31.639 31.700 -0.159 0.000 0.788 573 G N 0.907 109.841 108.800 0.223 0.000 2.889 573 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.308 573 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.308 573 G C 0.100 175.126 174.900 0.211 0.000 1.248 573 G CA 0.328 45.652 45.100 0.374 0.000 0.982 573 G HN 0.639 nan 8.290 nan 0.000 0.571 574 E N 1.138 121.429 120.200 0.151 0.000 2.752 574 E HA 0.100 4.448 4.350 -0.003 0.000 0.241 574 E C -0.021 176.671 176.600 0.153 0.000 1.016 574 E CA -0.298 56.183 56.400 0.134 0.000 0.952 574 E CB -0.252 29.499 29.700 0.084 0.000 0.921 574 E HN 0.551 nan 8.360 nan 0.000 0.515 575 Y N 5.869 126.197 120.300 0.047 0.000 2.745 575 Y HA 0.106 4.654 4.550 -0.003 0.000 0.335 575 Y C -0.608 175.308 175.900 0.026 0.000 1.212 575 Y CA 0.090 58.211 58.100 0.034 0.000 1.535 575 Y CB 0.119 38.606 38.460 0.044 0.000 1.220 575 Y HN 0.408 nan 8.280 nan 0.000 0.531 576 I N 9.763 130.163 120.570 -0.283 0.000 2.410 576 I HA 0.306 4.475 4.170 -0.003 0.000 0.286 576 I C -2.154 173.670 176.117 -0.489 0.000 1.009 576 I CA -2.156 58.907 61.300 -0.394 0.000 1.111 576 I CB 1.538 39.444 38.000 -0.158 0.000 1.262 576 I HN 0.534 nan 8.210 nan 0.000 0.443 577 P HA 0.102 nan 4.420 nan 0.000 0.266 577 P C -0.445 176.742 177.300 -0.189 0.000 1.195 577 P CA -0.013 62.868 63.100 -0.365 0.000 0.768 577 P CB 0.429 31.983 31.700 -0.244 0.000 0.838 578 T N 1.384 115.851 114.554 -0.145 0.000 2.909 578 T HA 0.251 4.599 4.350 -0.003 0.000 0.286 578 T C 1.296 175.789 174.700 -0.345 0.000 1.002 578 T CA -0.568 61.437 62.100 -0.158 0.000 1.074 578 T CB 1.124 69.945 68.868 -0.078 0.000 0.984 578 T HN -0.012 nan 8.240 nan 0.000 0.495 579 V N 1.100 120.841 119.914 -0.289 0.000 2.693 579 V HA 0.404 4.523 4.120 -0.003 0.000 0.223 579 V C -0.176 175.607 176.094 -0.520 0.000 1.131 579 V CA 0.579 62.611 62.300 -0.446 0.000 1.177 579 V CB -0.162 31.584 31.823 -0.128 0.000 0.852 579 V HN 0.742 nan 8.190 nan 0.000 0.507 580 F N -0.402 119.536 119.950 -0.021 0.000 2.563 580 F HA 0.695 5.220 4.527 -0.003 0.000 0.316 580 F C -0.458 175.334 175.800 -0.013 0.000 1.076 580 F CA -0.530 57.483 58.000 0.021 0.000 0.921 580 F CB 2.107 41.144 39.000 0.061 0.000 1.209 580 F HN 0.101 nan 8.300 nan 0.000 0.462 581 D N 0.704 121.224 120.400 0.200 0.000 2.599 581 D HA 0.346 4.984 4.640 -0.003 0.000 0.252 581 D C -1.660 174.588 176.300 -0.087 0.000 1.232 581 D CA -0.529 53.472 54.000 0.001 0.000 0.819 581 D CB 2.243 43.023 40.800 -0.033 0.000 1.401 581 D HN 0.477 nan 8.370 nan 0.000 0.429 582 N N 0.525 119.007 118.700 -0.364 0.000 2.262 582 N HA 0.449 5.187 4.740 -0.003 0.000 0.295 582 N C -1.339 173.760 175.510 -0.686 0.000 1.161 582 N CA -0.306 52.487 53.050 -0.429 0.000 0.767 582 N CB 2.046 40.193 38.487 -0.566 0.000 1.499 582 N HN 0.296 nan 8.380 nan 0.000 0.476 583 Y N -0.335 119.862 120.300 -0.172 0.000 2.581 583 Y HA 0.418 4.966 4.550 -0.003 0.000 0.345 583 Y C 0.129 175.955 175.900 -0.122 0.000 1.036 583 Y CA -0.714 57.306 58.100 -0.133 0.000 1.042 583 Y CB 1.975 40.387 38.460 -0.080 0.000 1.289 583 Y HN 0.468 nan 8.280 nan 0.000 0.471 584 S N 0.635 116.348 115.700 0.023 0.000 2.569 584 S HA 0.991 5.459 4.470 -0.003 0.000 0.280 584 S C -1.260 173.342 174.600 0.003 0.000 1.111 584 S CA -0.700 57.513 58.200 0.022 0.000 0.887 584 S CB 2.149 65.325 63.200 -0.041 0.000 1.095 584 S HN 1.146 nan 8.310 nan 0.000 0.476 585 A N 1.803 124.655 122.820 0.055 0.000 2.520 585 A HA 0.755 5.074 4.320 -0.003 0.000 0.298 585 A C -1.481 176.148 177.584 0.076 0.000 1.051 585 A CA -0.954 51.086 52.037 0.006 0.000 0.690 585 A CB 1.198 20.200 19.000 0.002 0.000 1.281 585 A HN 0.737 nan 8.150 nan 0.000 0.402 586 N N 1.234 119.961 118.700 0.044 0.000 2.469 586 N HA 0.471 5.210 4.740 -0.003 0.000 0.253 586 N C -1.053 174.494 175.510 0.062 0.000 0.970 586 N CA -0.134 52.962 53.050 0.076 0.000 0.940 586 N CB 1.741 40.273 38.487 0.074 0.000 1.128 586 N HN 0.331 nan 8.380 nan 0.000 0.503 587 V N 3.066 123.037 119.914 0.095 0.000 2.448 587 V HA 0.354 4.473 4.120 -0.003 0.000 0.295 587 V C 0.314 176.462 176.094 0.090 0.000 1.025 587 V CA -0.805 61.562 62.300 0.111 0.000 0.859 587 V CB 1.760 33.687 31.823 0.173 0.000 0.988 587 V HN 0.496 nan 8.190 nan 0.000 0.431 588 M N 5.063 124.709 119.600 0.076 0.000 2.220 588 M HA 0.314 4.792 4.480 -0.003 0.000 0.343 588 M C -0.585 175.755 176.300 0.067 0.000 1.470 588 M CA 0.138 55.475 55.300 0.063 0.000 1.161 588 M CB 0.605 33.235 32.600 0.050 0.000 1.737 588 M HN 0.375 nan 8.290 nan 0.000 0.464 589 V N 4.283 124.233 119.914 0.061 0.000 2.444 589 V HA 0.242 4.360 4.120 -0.003 0.000 0.294 589 V C -0.035 176.085 176.094 0.045 0.000 1.022 589 V CA -0.762 61.572 62.300 0.057 0.000 0.850 589 V CB 1.614 33.474 31.823 0.062 0.000 0.992 589 V HN 0.838 nan 8.190 nan 0.000 0.426 590 D N 4.502 124.926 120.400 0.040 0.000 2.692 590 D HA -0.202 4.437 4.640 -0.003 0.000 0.233 590 D C 1.403 177.721 176.300 0.030 0.000 1.172 590 D CA 1.740 55.759 54.000 0.032 0.000 0.636 590 D CB -0.958 39.860 40.800 0.029 0.000 1.028 590 D HN 1.399 nan 8.370 nan 0.000 0.419 591 G N -0.309 108.510 108.800 0.032 0.000 2.189 591 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.267 591 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.267 591 G C 0.361 175.279 174.900 0.030 0.000 0.975 591 G CA 0.972 46.089 45.100 0.029 0.000 0.644 591 G HN 0.679 nan 8.290 nan 0.000 0.537 592 K N 1.018 121.439 120.400 0.034 0.000 2.221 592 K HA 0.621 4.940 4.320 -0.003 0.000 0.258 592 K C -2.682 173.943 176.600 0.042 0.000 0.944 592 K CA -2.420 53.888 56.287 0.034 0.000 0.823 592 K CB 2.114 34.633 32.500 0.032 0.000 1.113 592 K HN -0.021 nan 8.250 nan 0.000 0.431 593 P HA 0.089 nan 4.420 nan 0.000 0.276 593 P C -1.246 176.087 177.300 0.055 0.000 1.230 593 P CA -0.481 62.649 63.100 0.050 0.000 0.776 593 P CB 1.069 32.798 31.700 0.048 0.000 0.888 594 V N 3.853 123.808 119.914 0.069 0.000 2.638 594 V HA 0.299 4.417 4.120 -0.003 0.000 0.306 594 V C -0.103 176.047 176.094 0.094 0.000 1.052 594 V CA -0.698 61.647 62.300 0.075 0.000 0.885 594 V CB 1.870 33.742 31.823 0.082 0.000 0.999 594 V HN 0.422 nan 8.190 nan 0.000 0.424 595 N N 3.585 122.338 118.700 0.089 0.000 2.419 595 N HA 0.567 5.306 4.740 -0.003 0.000 0.264 595 N C -0.980 174.615 175.510 0.141 0.000 1.031 595 N CA -0.441 52.681 53.050 0.120 0.000 0.951 595 N CB 1.483 40.013 38.487 0.071 0.000 1.101 595 N HN 0.498 nan 8.380 nan 0.000 0.488 596 L N 2.047 123.375 121.223 0.175 0.000 2.333 596 L HA 0.673 5.011 4.340 -0.003 0.000 0.280 596 L C -0.117 176.894 176.870 0.234 0.000 1.004 596 L CA -0.429 54.531 54.840 0.200 0.000 0.820 596 L CB 1.292 43.472 42.059 0.202 0.000 1.247 596 L HN 0.524 nan 8.230 nan 0.000 0.416 597 G N 5.657 114.646 108.800 0.314 0.000 2.372 597 G HA2 0.616 4.575 3.960 -0.003 0.000 0.323 597 G HA3 0.616 4.575 3.960 -0.003 0.000 0.323 597 G C -1.425 173.772 174.900 0.495 0.000 1.152 597 G CA -0.511 44.798 45.100 0.348 0.000 0.906 597 G HN 0.572 nan 8.290 nan 0.000 0.460 598 L N 2.211 123.627 121.223 0.323 0.000 2.319 598 L HA 0.402 4.741 4.340 -0.003 0.000 0.281 598 L C -0.494 176.618 176.870 0.403 0.000 1.005 598 L CA -0.723 54.370 54.840 0.421 0.000 0.828 598 L CB 1.773 44.014 42.059 0.304 0.000 1.227 598 L HN 0.459 nan 8.230 nan 0.000 0.415 599 W N 2.948 124.362 121.300 0.190 0.000 2.308 599 W HA 0.191 4.850 4.660 -0.002 0.000 0.311 599 W C -0.157 176.511 176.519 0.248 0.000 1.088 599 W CA -0.435 57.035 57.345 0.210 0.000 1.309 599 W CB 1.865 31.434 29.460 0.182 0.000 1.229 599 W HN 0.439 nan 8.180 nan 0.000 0.427 600 D N 2.541 123.191 120.400 0.416 0.000 2.210 600 D HA 0.298 4.937 4.640 -0.003 0.000 0.249 600 D C 0.090 176.576 176.300 0.310 0.000 1.078 600 D CA 0.420 54.615 54.000 0.326 0.000 0.875 600 D CB 1.514 42.516 40.800 0.337 0.000 1.175 600 D HN 0.272 nan 8.370 nan 0.000 0.440 601 T N -0.527 114.142 114.554 0.191 0.000 2.864 601 T HA 0.780 5.128 4.350 -0.003 0.000 0.289 601 T C -0.545 174.091 174.700 -0.107 0.000 1.082 601 T CA -1.038 61.099 62.100 0.062 0.000 1.009 601 T CB 1.219 70.216 68.868 0.215 0.000 1.234 601 T HN 0.341 nan 8.240 nan 0.000 0.526 602 A N 0.174 122.823 122.820 -0.286 0.000 2.320 602 A HA 0.654 4.972 4.320 -0.003 0.000 0.287 602 A C 1.421 178.993 177.584 -0.021 0.000 1.181 602 A CA -0.199 51.637 52.037 -0.335 0.000 0.831 602 A CB 0.006 18.429 19.000 -0.961 0.000 1.102 602 A HN 1.236 nan 8.150 nan 0.000 0.513 603 G N 2.060 110.900 108.800 0.067 0.000 2.484 603 G HA2 0.105 4.063 3.960 -0.003 0.000 0.218 603 G HA3 0.105 4.063 3.960 -0.003 0.000 0.218 603 G C 0.649 175.783 174.900 0.389 0.000 1.130 603 G CA -0.023 45.237 45.100 0.267 0.000 0.784 603 G HN 0.625 nan 8.290 nan 0.000 0.543 604 L N 0.966 122.371 121.223 0.304 0.000 2.453 604 L HA 0.082 4.420 4.340 -0.003 0.000 0.272 604 L C 1.654 178.713 176.870 0.315 0.000 1.182 604 L CA -0.058 54.987 54.840 0.342 0.000 0.858 604 L CB 1.028 43.344 42.059 0.429 0.000 1.120 604 L HN 0.315 nan 8.230 nan 0.000 0.474 605 E N 1.598 121.899 120.200 0.168 0.000 2.160 605 E HA -0.228 4.121 4.350 -0.003 0.000 0.195 605 E C 0.839 177.468 176.600 0.048 0.000 0.991 605 E CA 1.276 57.716 56.400 0.066 0.000 0.810 605 E CB 0.300 29.990 29.700 -0.016 0.000 0.742 605 E HN 0.655 nan 8.360 nan 0.000 0.466 606 D N -0.560 119.851 120.400 0.019 0.000 2.378 606 D HA -0.124 4.514 4.640 -0.003 0.000 0.222 606 D C 0.394 176.569 176.300 -0.210 0.000 0.980 606 D CA 0.689 54.623 54.000 -0.110 0.000 0.907 606 D CB -0.008 40.685 40.800 -0.179 0.000 0.899 606 D HN 0.394 nan 8.370 nan 0.000 0.527 607 Y N 0.245 120.555 120.300 0.017 0.000 2.468 607 Y HA 0.051 4.599 4.550 -0.003 0.000 0.268 607 Y C 1.549 177.461 175.900 0.019 0.000 1.177 607 Y CA -0.238 57.863 58.100 0.002 0.000 1.265 607 Y CB 0.396 38.839 38.460 -0.028 0.000 1.103 607 Y HN -0.188 nan 8.280 nan 0.000 0.522 608 D N 0.359 120.833 120.400 0.123 0.000 2.182 608 D HA -0.154 4.485 4.640 -0.003 0.000 0.201 608 D C 1.879 178.226 176.300 0.079 0.000 0.986 608 D CA 1.273 55.329 54.000 0.092 0.000 0.847 608 D CB 0.014 40.830 40.800 0.028 0.000 0.942 608 D HN 0.336 nan 8.370 nan 0.000 0.467 609 R N -0.414 120.123 120.500 0.061 0.000 2.193 609 R HA 0.117 4.455 4.340 -0.003 0.000 0.213 609 R C 2.137 178.488 176.300 0.084 0.000 1.055 609 R CA 0.323 56.459 56.100 0.060 0.000 0.995 609 R CB 0.143 30.465 30.300 0.037 0.000 0.893 609 R HN 0.240 nan 8.270 nan 0.000 0.459 610 L N -0.538 120.759 121.223 0.125 0.000 2.253 610 L HA 0.059 4.397 4.340 -0.003 0.000 0.205 610 L C 2.572 179.598 176.870 0.261 0.000 1.078 610 L CA 0.375 55.341 54.840 0.210 0.000 0.805 610 L CB -0.277 41.948 42.059 0.277 0.000 0.963 610 L HN 0.089 nan 8.230 nan 0.000 0.459 611 R N 0.922 121.515 120.500 0.154 0.000 2.113 611 R HA -0.203 4.136 4.340 -0.003 0.000 0.244 611 R C -0.728 175.439 176.300 -0.221 0.000 1.142 611 R CA 2.024 58.189 56.100 0.107 0.000 0.953 611 R CB -1.050 29.329 30.300 0.131 0.000 0.860 611 R HN 0.229 nan 8.270 nan 0.000 0.438 612 P HA -0.068 nan 4.420 nan 0.000 0.234 612 P C 0.719 177.697 177.300 -0.537 0.000 1.167 612 P CA 0.841 63.284 63.100 -1.095 0.000 0.763 612 P CB -0.018 31.191 31.700 -0.818 0.000 0.835 613 L N -0.410 120.697 121.223 -0.194 0.000 2.187 613 L HA -0.167 4.171 4.340 -0.003 0.000 0.213 613 L C 2.201 178.985 176.870 -0.143 0.000 1.100 613 L CA 1.872 56.646 54.840 -0.110 0.000 0.765 613 L CB -0.944 41.084 42.059 -0.051 0.000 0.904 613 L HN 0.165 nan 8.230 nan 0.000 0.437 614 S N -1.967 113.654 115.700 -0.131 0.000 2.527 614 S HA -0.074 4.394 4.470 -0.003 0.000 0.222 614 S C 1.716 176.343 174.600 0.045 0.000 0.985 614 S CA 0.100 58.283 58.200 -0.029 0.000 0.921 614 S CB -0.272 63.079 63.200 0.252 0.000 0.772 614 S HN 0.319 nan 8.310 nan 0.000 0.529 615 Y N 2.061 122.348 120.300 -0.022 0.000 2.314 615 Y HA 0.333 4.881 4.550 -0.003 0.000 0.294 615 Y C -1.820 174.055 175.900 -0.043 0.000 1.119 615 Y CA -1.987 56.138 58.100 0.040 0.000 1.179 615 Y CB -2.147 36.398 38.460 0.141 0.000 1.025 615 Y HN 0.228 nan 8.280 nan 0.000 0.541 616 P HA -0.006 nan 4.420 nan 0.000 0.265 616 P C 0.159 177.398 177.300 -0.101 0.000 1.193 616 P CA 0.892 63.995 63.100 0.005 0.000 0.765 616 P CB 0.388 32.072 31.700 -0.027 0.000 0.823 617 Q N -1.527 118.222 119.800 -0.085 0.000 2.465 617 Q HA -0.143 4.195 4.340 -0.003 0.000 0.248 617 Q C -0.260 175.627 176.000 -0.189 0.000 0.819 617 Q CA 1.087 56.812 55.803 -0.130 0.000 1.219 617 Q CB -3.063 25.571 28.738 -0.174 0.000 1.472 617 Q HN 0.476 nan 8.270 nan 0.000 0.630 618 T N 1.344 115.766 114.554 -0.219 0.000 2.916 618 T HA 0.096 4.444 4.350 -0.003 0.000 0.303 618 T C 1.137 175.689 174.700 -0.248 0.000 1.025 618 T CA -0.023 61.854 62.100 -0.372 0.000 1.142 618 T CB 0.566 69.039 68.868 -0.658 0.000 0.947 618 T HN 0.035 nan 8.240 nan 0.000 0.544 619 D N 0.951 121.216 120.400 -0.225 0.000 2.277 619 D HA 0.155 4.793 4.640 -0.003 0.000 0.209 619 D C 0.419 176.667 176.300 -0.088 0.000 0.970 619 D CA 0.606 54.542 54.000 -0.107 0.000 0.874 619 D CB 0.601 41.369 40.800 -0.053 0.000 0.982 619 D HN 0.286 nan 8.370 nan 0.000 0.504 620 V N 0.273 120.086 119.914 -0.169 0.000 3.000 620 V HA 0.347 4.466 4.120 -0.003 0.000 0.300 620 V C -1.926 174.050 176.094 -0.197 0.000 1.251 620 V CA -0.792 61.461 62.300 -0.079 0.000 0.972 620 V CB 1.926 33.748 31.823 -0.003 0.000 1.065 620 V HN -0.192 nan 8.190 nan 0.000 0.431 621 F N 5.610 125.560 119.950 0.001 0.000 2.443 621 F HA 0.661 5.186 4.527 -0.002 0.000 0.335 621 F C 0.136 175.940 175.800 0.006 0.000 1.104 621 F CA -0.648 57.352 58.000 -0.001 0.000 1.013 621 F CB 1.859 40.843 39.000 -0.026 0.000 1.136 621 F HN 0.268 nan 8.300 nan 0.000 0.470 622 L N 5.165 126.497 121.223 0.183 0.000 2.265 622 L HA 0.476 4.814 4.340 -0.003 0.000 0.289 622 L C -0.528 176.401 176.870 0.097 0.000 1.033 622 L CA -0.432 54.460 54.840 0.087 0.000 0.814 622 L CB 1.058 43.113 42.059 -0.008 0.000 1.203 622 L HN 0.510 nan 8.230 nan 0.000 0.423 623 I N 2.789 123.415 120.570 0.094 0.000 2.315 623 I HA 0.269 4.438 4.170 -0.003 0.000 0.291 623 I C -0.280 175.879 176.117 0.069 0.000 1.006 623 I CA -0.233 61.103 61.300 0.060 0.000 1.265 623 I CB 1.346 39.427 38.000 0.135 0.000 1.387 623 I HN 0.614 nan 8.210 nan 0.000 0.475 624 C N 6.697 125.982 119.300 -0.025 0.000 2.435 624 C HA 0.758 5.217 4.460 -0.003 0.000 0.333 624 C C -0.250 174.810 174.990 0.116 0.000 1.202 624 C CA -0.633 58.377 59.018 -0.014 0.000 1.830 624 C CB 0.684 28.366 27.740 -0.098 0.000 2.326 624 C HN 0.680 nan 8.230 nan 0.000 0.507 625 F N 0.040 120.017 119.950 0.045 0.000 2.631 625 F HA 0.704 5.229 4.527 -0.002 0.000 0.308 625 F C -0.383 175.454 175.800 0.062 0.000 1.097 625 F CA -0.805 57.249 58.000 0.089 0.000 0.952 625 F CB 0.942 40.064 39.000 0.204 0.000 1.307 625 F HN 0.424 nan 8.300 nan 0.000 0.450 626 S N 2.210 117.967 115.700 0.095 0.000 2.523 626 S HA 0.354 4.823 4.470 -0.003 0.000 0.275 626 S C 0.778 175.401 174.600 0.038 0.000 1.281 626 S CA -0.662 57.517 58.200 -0.034 0.000 1.050 626 S CB 0.470 63.686 63.200 0.027 0.000 0.937 626 S HN 0.804 nan 8.310 nan 0.000 0.492 627 L N 4.521 125.677 121.223 -0.112 0.000 2.456 627 L HA -0.012 4.327 4.340 -0.003 0.000 0.224 627 L C 1.503 178.383 176.870 0.017 0.000 1.148 627 L CA 0.555 55.391 54.840 -0.007 0.000 0.825 627 L CB -0.261 41.761 42.059 -0.062 0.000 0.937 627 L HN 0.772 nan 8.230 nan 0.000 0.450 628 V N -5.761 114.159 119.914 0.010 0.000 3.214 628 V HA 0.249 4.368 4.120 -0.003 0.000 0.330 628 V C 0.498 176.603 176.094 0.018 0.000 1.403 628 V CA -0.282 62.022 62.300 0.005 0.000 1.143 628 V CB 0.432 32.252 31.823 -0.006 0.000 1.098 628 V HN 0.168 nan 8.190 nan 0.000 0.463 629 S N 1.183 116.912 115.700 0.049 0.000 2.664 629 S HA 0.569 5.037 4.470 -0.003 0.000 0.262 629 S C -1.825 172.789 174.600 0.023 0.000 1.229 629 S CA -0.936 57.290 58.200 0.043 0.000 1.151 629 S CB 1.767 65.006 63.200 0.064 0.000 1.054 629 S HN 0.224 nan 8.310 nan 0.000 0.483 630 P HA -0.060 nan 4.420 nan 0.000 0.218 630 P C 1.431 178.512 177.300 -0.366 0.000 1.148 630 P CA 1.188 64.164 63.100 -0.207 0.000 0.822 630 P CB 0.153 31.769 31.700 -0.139 0.000 0.784 631 A N 0.220 122.940 122.820 -0.168 0.000 1.902 631 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 631 A C 2.409 179.753 177.584 -0.400 0.000 1.181 631 A CA 2.397 54.285 52.037 -0.247 0.000 0.623 631 A CB -1.651 17.283 19.000 -0.110 0.000 0.818 631 A HN 0.348 nan 8.150 nan 0.000 0.443 632 S N -1.310 114.350 115.700 -0.067 0.000 2.399 632 S HA -0.164 4.304 4.470 -0.003 0.000 0.231 632 S C 1.797 176.515 174.600 0.197 0.000 1.022 632 S CA 1.445 59.746 58.200 0.168 0.000 0.983 632 S CB -0.636 62.727 63.200 0.272 0.000 0.803 632 S HN 0.522 nan 8.310 nan 0.000 0.480 633 F N 2.791 122.634 119.950 -0.178 0.000 2.128 633 F HA 0.067 4.593 4.527 -0.002 0.000 0.295 633 F C 2.194 177.806 175.800 -0.312 0.000 1.100 633 F CA 1.521 59.216 58.000 -0.508 0.000 1.260 633 F CB -0.924 37.660 39.000 -0.692 0.000 1.009 633 F HN 0.287 nan 8.300 nan 0.000 0.476 634 H N -1.876 117.050 119.070 -0.240 0.000 2.422 634 H HA -0.166 4.388 4.556 -0.002 0.000 0.298 634 H C 1.796 177.048 175.328 -0.127 0.000 1.098 634 H CA 1.694 57.573 56.048 -0.281 0.000 1.315 634 H CB -0.454 29.193 29.762 -0.192 0.000 1.382 634 H HN 0.490 nan 8.280 nan 0.000 0.523 635 H N -0.616 118.515 119.070 0.101 0.000 2.521 635 H HA -0.068 4.486 4.556 -0.002 0.000 0.286 635 H C 2.149 177.571 175.328 0.156 0.000 1.034 635 H CA 0.244 56.351 56.048 0.098 0.000 1.278 635 H CB 0.380 30.249 29.762 0.178 0.000 1.386 635 H HN 0.119 nan 8.280 nan 0.000 0.567 636 V N 0.881 120.947 119.914 0.254 0.000 2.255 636 V HA -0.293 3.825 4.120 -0.003 0.000 0.247 636 V C 2.500 178.672 176.094 0.129 0.000 1.051 636 V CA 2.069 64.510 62.300 0.234 0.000 1.018 636 V CB -0.401 31.404 31.823 -0.030 0.000 0.641 636 V HN 0.390 nan 8.190 nan 0.000 0.445 637 R N -0.073 120.408 120.500 -0.032 0.000 2.075 637 R HA -0.087 4.252 4.340 -0.003 0.000 0.232 637 R C 2.159 178.495 176.300 0.060 0.000 1.126 637 R CA 1.557 57.656 56.100 -0.001 0.000 0.963 637 R CB -0.335 29.895 30.300 -0.116 0.000 0.858 637 R HN 0.493 nan 8.270 nan 0.000 0.435 638 A N 0.077 122.915 122.820 0.030 0.000 2.021 638 A HA -0.018 4.301 4.320 -0.003 0.000 0.216 638 A C 1.906 179.441 177.584 -0.081 0.000 1.163 638 A CA 0.858 52.892 52.037 -0.006 0.000 0.676 638 A CB 0.053 19.072 19.000 0.031 0.000 0.818 638 A HN 0.230 nan 8.150 nan 0.000 0.453 639 K N -2.220 118.098 120.400 -0.136 0.000 2.509 639 K HA 0.047 4.365 4.320 -0.003 0.000 0.205 639 K C 1.689 178.102 176.600 -0.311 0.000 1.336 639 K CA 0.237 56.307 56.287 -0.362 0.000 0.912 639 K CB -0.155 31.915 32.500 -0.717 0.000 1.568 639 K HN 0.481 nan 8.250 nan 0.000 0.475 640 W N 0.694 122.043 121.300 0.082 0.000 2.407 640 W HA -0.172 4.487 4.660 -0.002 0.000 0.305 640 W C 2.202 178.754 176.519 0.054 0.000 1.196 640 W CA 0.948 58.341 57.345 0.080 0.000 1.311 640 W CB -0.609 28.920 29.460 0.114 0.000 1.135 640 W HN 0.232 nan 8.180 nan 0.000 0.514 641 Y N 1.942 122.336 120.300 0.156 0.000 2.097 641 Y HA -0.169 4.380 4.550 -0.002 0.000 0.282 641 Y C -0.771 175.126 175.900 -0.005 0.000 1.152 641 Y CA 1.379 59.502 58.100 0.039 0.000 1.136 641 Y CB -2.005 36.463 38.460 0.013 0.000 0.975 641 Y HN -0.198 nan 8.280 nan 0.000 0.498 642 P HA -0.170 nan 4.420 nan 0.000 0.217 642 P C 1.385 178.586 177.300 -0.165 0.000 1.150 642 P CA 2.323 65.229 63.100 -0.324 0.000 0.832 642 P CB -0.134 31.448 31.700 -0.196 0.000 0.787 643 E N -0.229 119.934 120.200 -0.062 0.000 2.047 643 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 643 E C 1.829 178.511 176.600 0.138 0.000 0.987 643 E CA 1.097 57.549 56.400 0.086 0.000 0.799 643 E CB -0.406 29.382 29.700 0.146 0.000 0.752 643 E HN -0.092 nan 8.360 nan 0.000 0.449 644 V N 1.422 121.292 119.914 -0.074 0.000 2.295 644 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 644 V C 2.559 178.485 176.094 -0.279 0.000 1.049 644 V CA 1.771 63.813 62.300 -0.430 0.000 1.024 644 V CB -0.521 30.878 31.823 -0.705 0.000 0.648 644 V HN 0.260 nan 8.190 nan 0.000 0.447 645 R N -0.643 119.719 120.500 -0.231 0.000 2.148 645 R HA -0.138 4.200 4.340 -0.003 0.000 0.227 645 R C 2.188 178.417 176.300 -0.117 0.000 1.103 645 R CA 1.504 57.486 56.100 -0.198 0.000 0.983 645 R CB -0.894 29.199 30.300 -0.345 0.000 0.874 645 R HN 0.739 nan 8.270 nan 0.000 0.451 646 H N -0.015 118.946 119.070 -0.182 0.000 2.353 646 H HA -0.090 4.464 4.556 -0.003 0.000 0.300 646 H C 1.700 176.891 175.328 -0.230 0.000 1.090 646 H CA 1.889 57.809 56.048 -0.215 0.000 1.327 646 H CB 0.096 29.700 29.762 -0.264 0.000 1.383 646 H HN 0.254 nan 8.280 nan 0.000 0.508 647 H N -1.875 117.176 119.070 -0.031 0.000 2.465 647 H HA 0.218 4.773 4.556 -0.002 0.000 0.289 647 H C 0.278 175.600 175.328 -0.010 0.000 1.022 647 H CA 0.949 56.997 56.048 0.000 0.000 1.340 647 H CB 0.300 30.229 29.762 0.279 0.000 1.437 647 H HN 0.264 nan 8.280 nan 0.000 0.539 648 C N 2.334 121.678 119.300 0.073 0.000 3.328 648 C HA 0.214 4.672 4.460 -0.003 0.000 0.230 648 C C -1.481 173.518 174.990 0.014 0.000 1.232 648 C CA -1.096 57.968 59.018 0.076 0.000 1.431 648 C CB 1.157 29.014 27.740 0.196 0.000 1.818 648 C HN 0.252 nan 8.230 nan 0.000 0.484 649 P HA -0.061 nan 4.420 nan 0.000 0.222 649 P C 0.554 177.863 177.300 0.016 0.000 1.147 649 P CA 1.529 64.617 63.100 -0.021 0.000 0.790 649 P CB 0.135 31.816 31.700 -0.032 0.000 0.780 650 N N -2.785 115.937 118.700 0.037 0.000 2.171 650 N HA 0.063 4.802 4.740 -0.003 0.000 0.212 650 N C -0.361 175.192 175.510 0.073 0.000 1.184 650 N CA 0.020 53.098 53.050 0.048 0.000 0.888 650 N CB 0.218 38.725 38.487 0.033 0.000 1.038 650 N HN -0.073 nan 8.380 nan 0.000 0.517 651 T N 2.677 117.296 114.554 0.109 0.000 2.851 651 T HA 0.217 4.565 4.350 -0.003 0.000 0.298 651 T C -2.433 172.370 174.700 0.172 0.000 0.977 651 T CA -1.066 61.129 62.100 0.159 0.000 1.126 651 T CB 1.129 70.172 68.868 0.292 0.000 0.916 651 T HN -0.080 nan 8.240 nan 0.000 0.529 652 P HA 0.251 nan 4.420 nan 0.000 0.265 652 P C -0.635 176.768 177.300 0.171 0.000 1.193 652 P CA -0.040 63.132 63.100 0.121 0.000 0.765 652 P CB 0.364 32.113 31.700 0.081 0.000 0.823 653 I N 3.477 124.133 120.570 0.144 0.000 2.474 653 I HA 0.387 4.555 4.170 -0.003 0.000 0.294 653 I C 0.079 176.261 176.117 0.108 0.000 1.005 653 I CA -0.730 60.664 61.300 0.158 0.000 1.113 653 I CB 1.520 39.603 38.000 0.138 0.000 1.289 653 I HN 0.107 nan 8.210 nan 0.000 0.436 654 I N 6.294 126.923 120.570 0.098 0.000 2.354 654 I HA 0.262 4.430 4.170 -0.003 0.000 0.292 654 I C -0.651 175.518 176.117 0.086 0.000 0.989 654 I CA -0.836 60.501 61.300 0.062 0.000 1.188 654 I CB 1.869 39.868 38.000 -0.002 0.000 1.342 654 I HN 0.309 nan 8.210 nan 0.000 0.457 655 L N 8.686 129.992 121.223 0.139 0.000 2.281 655 L HA 0.420 4.758 4.340 -0.003 0.000 0.285 655 L C -0.581 176.408 176.870 0.198 0.000 1.074 655 L CA 0.008 54.994 54.840 0.244 0.000 0.817 655 L CB 1.152 43.426 42.059 0.358 0.000 1.168 655 L HN 0.290 nan 8.230 nan 0.000 0.434 656 V N 5.009 124.987 119.914 0.106 0.000 2.444 656 V HA 0.611 4.729 4.120 -0.003 0.000 0.294 656 V C 0.582 176.488 176.094 -0.313 0.000 1.022 656 V CA -0.522 61.700 62.300 -0.131 0.000 0.850 656 V CB 1.339 33.048 31.823 -0.189 0.000 0.992 656 V HN 0.897 nan 8.190 nan 0.000 0.426 657 G N 2.926 111.438 108.800 -0.480 0.000 2.320 657 G HA2 0.564 4.522 3.960 -0.003 0.000 0.300 657 G HA3 0.564 4.522 3.960 -0.003 0.000 0.300 657 G C 0.149 174.744 174.900 -0.507 0.000 1.126 657 G CA -0.023 44.559 45.100 -0.864 0.000 0.896 657 G HN 0.766 nan 8.290 nan 0.000 0.436 658 T N -0.682 113.590 114.554 -0.471 0.000 2.937 658 T HA 0.509 4.858 4.350 -0.003 0.000 0.283 658 T C 0.431 175.032 174.700 -0.166 0.000 1.012 658 T CA -0.743 61.210 62.100 -0.246 0.000 0.997 658 T CB 1.255 70.014 68.868 -0.182 0.000 1.136 658 T HN 0.632 nan 8.240 nan 0.000 0.551 659 K N -0.104 120.245 120.400 -0.085 0.000 3.071 659 K HA -0.152 4.167 4.320 -0.003 0.000 0.265 659 K C 0.774 177.342 176.600 -0.054 0.000 1.060 659 K CA 0.474 56.734 56.287 -0.045 0.000 0.767 659 K CB -1.638 30.839 32.500 -0.038 0.000 1.241 659 K HN 0.551 nan 8.250 nan 0.000 0.486 660 L N 1.959 123.144 121.223 -0.064 0.000 2.129 660 L HA -0.217 4.122 4.340 -0.003 0.000 0.212 660 L C 2.191 179.040 176.870 -0.035 0.000 1.087 660 L CA 2.604 57.412 54.840 -0.053 0.000 0.757 660 L CB -0.319 41.707 42.059 -0.055 0.000 0.896 660 L HN 0.427 nan 8.230 nan 0.000 0.434 661 D N -0.858 119.522 120.400 -0.034 0.000 2.263 661 D HA -0.247 4.391 4.640 -0.003 0.000 0.208 661 D C 1.924 178.204 176.300 -0.034 0.000 0.971 661 D CA 1.350 55.329 54.000 -0.034 0.000 0.867 661 D CB -0.369 40.406 40.800 -0.043 0.000 0.929 661 D HN 0.502 nan 8.370 nan 0.000 0.492 662 L N -0.120 121.083 121.223 -0.032 0.000 2.509 662 L HA 0.139 4.477 4.340 -0.003 0.000 0.222 662 L C 2.755 179.612 176.870 -0.022 0.000 1.123 662 L CA -0.102 54.721 54.840 -0.028 0.000 0.856 662 L CB -0.218 41.825 42.059 -0.026 0.000 0.985 662 L HN -0.063 nan 8.230 nan 0.000 0.456 663 R N 0.463 120.950 120.500 -0.021 0.000 2.152 663 R HA -0.146 4.193 4.340 -0.003 0.000 0.232 663 R C 0.837 177.130 176.300 -0.011 0.000 1.117 663 R CA 1.407 57.498 56.100 -0.014 0.000 0.981 663 R CB 0.145 30.440 30.300 -0.008 0.000 0.870 663 R HN 0.266 nan 8.270 nan 0.000 0.451 664 D N -0.141 120.250 120.400 -0.014 0.000 2.395 664 D HA -0.001 4.637 4.640 -0.003 0.000 0.213 664 D C -0.743 175.548 176.300 -0.015 0.000 1.110 664 D CA 0.042 54.035 54.000 -0.013 0.000 0.835 664 D CB 0.186 40.978 40.800 -0.014 0.000 0.965 664 D HN 0.212 nan 8.370 nan 0.000 0.505 665 D N 1.255 121.645 120.400 -0.017 0.000 2.371 665 D HA -0.010 4.628 4.640 -0.003 0.000 0.256 665 D C 1.410 177.701 176.300 -0.014 0.000 1.193 665 D CA -0.014 53.974 54.000 -0.019 0.000 0.881 665 D CB 1.104 41.890 40.800 -0.023 0.000 1.143 665 D HN -0.223 nan 8.370 nan 0.000 0.473 666 K N 2.798 123.190 120.400 -0.013 0.000 2.032 666 K HA -0.194 4.124 4.320 -0.003 0.000 0.209 666 K C 0.753 177.349 176.600 -0.008 0.000 1.048 666 K CA 1.505 57.786 56.287 -0.010 0.000 0.927 666 K CB 0.136 32.631 32.500 -0.009 0.000 0.712 666 K HN 0.507 nan 8.250 nan 0.000 0.441 667 D N -0.205 120.189 120.400 -0.009 0.000 2.117 667 D HA -0.119 4.519 4.640 -0.003 0.000 0.197 667 D C 1.830 178.126 176.300 -0.006 0.000 0.987 667 D CA 1.417 55.413 54.000 -0.007 0.000 0.829 667 D CB -0.487 40.308 40.800 -0.008 0.000 0.961 667 D HN 0.264 nan 8.370 nan 0.000 0.460 668 T N 0.932 115.481 114.554 -0.008 0.000 2.746 668 T HA -0.055 4.293 4.350 -0.003 0.000 0.267 668 T C 2.220 176.918 174.700 -0.004 0.000 1.039 668 T CA 0.539 62.635 62.100 -0.007 0.000 1.142 668 T CB -0.188 68.674 68.868 -0.011 0.000 0.866 668 T HN 0.154 nan 8.240 nan 0.000 0.444 669 I N 0.879 121.446 120.570 -0.005 0.000 2.286 669 I HA -0.155 4.014 4.170 -0.003 0.000 0.248 669 I C 2.731 178.848 176.117 -0.001 0.000 1.115 669 I CA 1.333 62.631 61.300 -0.003 0.000 1.392 669 I CB -0.310 37.688 38.000 -0.004 0.000 1.065 669 I HN 0.341 nan 8.210 nan 0.000 0.418 670 E N 1.462 121.661 120.200 -0.001 0.000 2.072 670 E HA -0.231 4.118 4.350 -0.003 0.000 0.191 670 E C 2.131 178.733 176.600 0.003 0.000 0.985 670 E CA 1.149 57.550 56.400 0.001 0.000 0.801 670 E CB 0.140 29.840 29.700 0.000 0.000 0.750 670 E HN 0.395 nan 8.360 nan 0.000 0.452 671 K N 0.315 120.717 120.400 0.003 0.000 2.057 671 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 671 K C 2.297 178.902 176.600 0.008 0.000 1.049 671 K CA 1.189 57.479 56.287 0.006 0.000 0.931 671 K CB -0.134 32.369 32.500 0.006 0.000 0.714 671 K HN 0.187 nan 8.250 nan 0.000 0.440 672 L N 1.156 122.383 121.223 0.006 0.000 2.042 672 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 672 L C 2.578 179.454 176.870 0.010 0.000 1.076 672 L CA 1.303 56.147 54.840 0.008 0.000 0.749 672 L CB -0.312 41.749 42.059 0.004 0.000 0.893 672 L HN 0.170 nan 8.230 nan 0.000 0.432 673 K N 0.442 120.846 120.400 0.007 0.000 2.097 673 K HA -0.219 4.099 4.320 -0.003 0.000 0.206 673 K C 1.888 178.494 176.600 0.010 0.000 1.049 673 K CA 1.493 57.785 56.287 0.008 0.000 0.933 673 K CB 0.026 32.530 32.500 0.006 0.000 0.717 673 K HN 0.300 nan 8.250 nan 0.000 0.442 674 E N 0.182 120.388 120.200 0.010 0.000 2.160 674 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 674 E C 1.266 177.875 176.600 0.014 0.000 0.991 674 E CA 1.286 57.693 56.400 0.011 0.000 0.810 674 E CB 0.089 29.795 29.700 0.011 0.000 0.742 674 E HN 0.281 nan 8.360 nan 0.000 0.466 675 K N 0.266 120.676 120.400 0.016 0.000 2.404 675 K HA 0.085 4.403 4.320 -0.003 0.000 0.194 675 K C -0.176 176.437 176.600 0.022 0.000 1.023 675 K CA 0.064 56.363 56.287 0.020 0.000 1.094 675 K CB 0.356 32.870 32.500 0.023 0.000 0.841 675 K HN -0.040 nan 8.250 nan 0.000 0.523 676 K N 0.694 121.105 120.400 0.018 0.000 3.167 676 K HA -0.182 4.137 4.320 -0.003 0.000 0.272 676 K C -0.641 175.972 176.600 0.023 0.000 1.137 676 K CA 0.471 56.770 56.287 0.019 0.000 0.800 676 K CB -1.856 30.655 32.500 0.019 0.000 1.253 676 K HN 0.169 nan 8.250 nan 0.000 0.497 677 L N -1.283 119.952 121.223 0.021 0.000 2.257 677 L HA 0.659 4.997 4.340 -0.003 0.000 0.257 677 L C 0.240 177.117 176.870 0.012 0.000 1.033 677 L CA -1.004 53.849 54.840 0.022 0.000 0.835 677 L CB 2.258 44.331 42.059 0.023 0.000 1.398 677 L HN 0.044 nan 8.230 nan 0.000 0.429 678 T N -0.457 114.101 114.554 0.006 0.000 2.864 678 T HA 0.554 4.903 4.350 -0.003 0.000 0.299 678 T C -2.745 171.944 174.700 -0.018 0.000 1.166 678 T CA -1.342 60.756 62.100 -0.003 0.000 1.007 678 T CB 2.154 71.021 68.868 -0.002 0.000 1.219 678 T HN 0.212 nan 8.240 nan 0.000 0.506 679 P HA 0.257 nan 4.420 nan 0.000 0.270 679 P C -0.388 176.872 177.300 -0.067 0.000 1.223 679 P CA -0.518 62.563 63.100 -0.033 0.000 0.785 679 P CB 0.240 31.929 31.700 -0.019 0.000 0.923 680 I N 1.258 121.763 120.570 -0.108 0.000 2.556 680 I HA 0.071 4.239 4.170 -0.003 0.000 0.284 680 I C 1.289 177.342 176.117 -0.107 0.000 1.114 680 I CA 0.282 61.445 61.300 -0.228 0.000 1.418 680 I CB -0.204 37.543 38.000 -0.423 0.000 1.394 680 I HN 0.407 nan 8.210 nan 0.000 0.552 681 T N 2.940 117.432 114.554 -0.103 0.000 2.902 681 T HA 0.203 4.551 4.350 -0.003 0.000 0.280 681 T C 1.075 175.806 174.700 0.051 0.000 0.992 681 T CA -0.379 61.723 62.100 0.004 0.000 1.015 681 T CB 1.145 70.021 68.868 0.013 0.000 1.044 681 T HN 0.532 nan 8.240 nan 0.000 0.520 682 Y N 2.409 122.740 120.300 0.052 0.000 2.128 682 Y HA 0.037 4.586 4.550 -0.002 0.000 0.284 682 Y C -0.994 174.939 175.900 0.054 0.000 1.154 682 Y CA 1.562 59.750 58.100 0.147 0.000 1.149 682 Y CB -1.519 37.028 38.460 0.144 0.000 0.976 682 Y HN 0.512 nan 8.280 nan 0.000 0.505 683 P HA -0.174 nan 4.420 nan 0.000 0.216 683 P C 1.192 178.408 177.300 -0.140 0.000 1.150 683 P CA 2.144 65.240 63.100 -0.008 0.000 0.837 683 P CB -0.083 31.655 31.700 0.064 0.000 0.786 684 Q N -1.011 118.708 119.800 -0.136 0.000 2.079 684 Q HA -0.067 4.272 4.340 -0.003 0.000 0.200 684 Q C 2.404 178.273 176.000 -0.219 0.000 0.974 684 Q CA 1.625 57.343 55.803 -0.142 0.000 0.840 684 Q CB -0.988 27.643 28.738 -0.178 0.000 0.898 684 Q HN 0.253 nan 8.270 nan 0.000 0.430 685 G N 0.974 109.496 108.800 -0.464 0.000 2.418 685 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.217 685 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.217 685 G C 1.369 175.510 174.900 -1.265 0.000 1.158 685 G CA 0.610 45.221 45.100 -0.815 0.000 0.771 685 G HN 0.242 nan 8.290 nan 0.000 0.545 686 L N 1.389 121.896 121.223 -1.193 0.000 2.042 686 L HA 0.086 4.425 4.340 -0.003 0.000 0.210 686 L C 3.061 179.726 176.870 -0.341 0.000 1.076 686 L CA 2.190 56.615 54.840 -0.691 0.000 0.749 686 L CB -0.643 41.138 42.059 -0.463 0.000 0.893 686 L HN 0.238 nan 8.230 nan 0.000 0.432 687 A N -1.013 121.655 122.820 -0.253 0.000 1.902 687 A HA -0.254 4.065 4.320 -0.003 0.000 0.217 687 A C 2.318 179.815 177.584 -0.144 0.000 1.181 687 A CA 2.081 54.034 52.037 -0.140 0.000 0.623 687 A CB -0.674 18.276 19.000 -0.082 0.000 0.818 687 A HN 0.549 nan 8.150 nan 0.000 0.443 688 M N 0.338 119.848 119.600 -0.150 0.000 2.086 688 M HA -0.032 4.446 4.480 -0.003 0.000 0.261 688 M C 2.150 178.327 176.300 -0.204 0.000 1.067 688 M CA 1.834 57.015 55.300 -0.198 0.000 1.116 688 M CB -0.621 31.836 32.600 -0.237 0.000 1.348 688 M HN 0.365 nan 8.290 nan 0.000 0.407 689 A N 0.094 122.804 122.820 -0.184 0.000 1.892 689 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 689 A C 2.201 179.716 177.584 -0.114 0.000 1.188 689 A CA 2.326 54.303 52.037 -0.101 0.000 0.631 689 A CB -0.801 18.191 19.000 -0.014 0.000 0.822 689 A HN 0.629 nan 8.150 nan 0.000 0.447 690 K N -0.762 119.571 120.400 -0.112 0.000 2.097 690 K HA -0.172 4.147 4.320 -0.003 0.000 0.206 690 K C 2.155 178.683 176.600 -0.120 0.000 1.049 690 K CA 1.430 57.663 56.287 -0.089 0.000 0.933 690 K CB -0.143 32.315 32.500 -0.069 0.000 0.717 690 K HN 0.719 nan 8.250 nan 0.000 0.442 691 E N 1.298 121.405 120.200 -0.155 0.000 2.085 691 E HA -0.197 4.152 4.350 -0.003 0.000 0.194 691 E C 1.729 178.158 176.600 -0.284 0.000 0.994 691 E CA 1.391 57.684 56.400 -0.179 0.000 0.801 691 E CB -0.024 29.566 29.700 -0.183 0.000 0.743 691 E HN 0.476 nan 8.360 nan 0.000 0.453 692 I N -3.745 116.569 120.570 -0.427 0.000 3.883 692 I HA 0.390 4.559 4.170 -0.003 0.000 0.326 692 I C 1.085 176.895 176.117 -0.512 0.000 1.283 692 I CA 0.446 61.210 61.300 -0.892 0.000 1.161 692 I CB 0.446 37.792 38.000 -1.091 0.000 1.012 692 I HN 0.153 nan 8.210 nan 0.000 0.421 693 G N 1.833 110.498 108.800 -0.224 0.000 2.198 693 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.257 693 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.257 693 G C 0.353 175.233 174.900 -0.033 0.000 1.042 693 G CA 0.047 45.100 45.100 -0.078 0.000 0.791 693 G HN 0.949 nan 8.290 nan 0.000 0.502 694 A N -0.468 122.323 122.820 -0.047 0.000 2.425 694 A HA 0.670 4.989 4.320 -0.003 0.000 0.249 694 A C 1.824 179.427 177.584 0.033 0.000 1.084 694 A CA 0.545 52.592 52.037 0.015 0.000 0.781 694 A CB 0.748 19.771 19.000 0.037 0.000 1.019 694 A HN 1.648 nan 8.150 nan 0.000 0.490 695 V N -1.012 118.930 119.914 0.048 0.000 2.809 695 V HA 0.169 4.288 4.120 -0.003 0.000 0.256 695 V C 0.652 176.776 176.094 0.050 0.000 1.080 695 V CA 1.929 64.255 62.300 0.045 0.000 1.102 695 V CB -1.030 30.820 31.823 0.045 0.000 0.705 695 V HN 0.757 nan 8.190 nan 0.000 0.475 696 K N -0.820 119.617 120.400 0.062 0.000 2.546 696 K HA 0.499 4.817 4.320 -0.003 0.000 0.264 696 K C -1.802 174.873 176.600 0.126 0.000 0.937 696 K CA -0.752 55.579 56.287 0.073 0.000 0.833 696 K CB 1.991 34.511 32.500 0.032 0.000 1.378 696 K HN 0.193 nan 8.250 nan 0.000 0.432 697 Y N 4.228 124.531 120.300 0.005 0.000 2.341 697 Y HA 0.682 5.231 4.550 -0.003 0.000 0.338 697 Y C -1.672 174.239 175.900 0.018 0.000 0.965 697 Y CA -0.866 57.232 58.100 -0.004 0.000 1.108 697 Y CB 0.804 39.223 38.460 -0.068 0.000 1.180 697 Y HN 0.491 nan 8.280 nan 0.000 0.458 698 L N 5.536 126.368 121.223 -0.652 0.000 2.409 698 L HA 0.565 4.904 4.340 -0.003 0.000 0.262 698 L C -0.959 175.511 176.870 -0.667 0.000 0.992 698 L CA -0.918 53.598 54.840 -0.540 0.000 0.817 698 L CB 2.713 44.599 42.059 -0.288 0.000 1.350 698 L HN 0.576 nan 8.230 nan 0.000 0.411 699 E N 1.126 121.070 120.200 -0.426 0.000 2.227 699 E HA 0.665 5.014 4.350 -0.003 0.000 0.268 699 E C -1.259 175.223 176.600 -0.197 0.000 0.907 699 E CA -0.663 55.555 56.400 -0.303 0.000 0.786 699 E CB 2.612 32.219 29.700 -0.155 0.000 1.191 699 E HN 0.682 nan 8.360 nan 0.000 0.411 700 C N -0.304 118.891 119.300 -0.175 0.000 3.311 700 C HA 0.785 5.244 4.460 -0.003 0.000 0.325 700 C C -0.760 174.183 174.990 -0.077 0.000 1.352 700 C CA -0.901 58.048 59.018 -0.115 0.000 1.308 700 C CB 1.306 28.968 27.740 -0.130 0.000 1.619 700 C HN 0.620 nan 8.230 nan 0.000 0.469 701 S N 0.213 115.895 115.700 -0.028 0.000 2.552 701 S HA 0.658 5.127 4.470 -0.003 0.000 0.314 701 S C 0.746 175.386 174.600 0.068 0.000 1.099 701 S CA 0.276 58.481 58.200 0.009 0.000 1.070 701 S CB 1.448 64.650 63.200 0.003 0.000 0.998 701 S HN 2.007 nan 8.310 nan 0.000 0.474 702 A N 4.556 127.452 122.820 0.126 0.000 2.015 702 A HA 0.064 4.382 4.320 -0.003 0.000 0.219 702 A C 1.784 179.577 177.584 0.347 0.000 1.163 702 A CA 1.074 53.238 52.037 0.212 0.000 0.646 702 A CB -0.528 18.588 19.000 0.193 0.000 0.806 702 A HN 0.822 nan 8.150 nan 0.000 0.448 703 L N 0.149 121.524 121.223 0.254 0.000 2.023 703 L HA -0.053 4.285 4.340 -0.003 0.000 0.205 703 L C 2.572 179.457 176.870 0.025 0.000 1.073 703 L CA 2.879 57.734 54.840 0.026 0.000 0.745 703 L CB -0.761 41.160 42.059 -0.230 0.000 0.900 703 L HN 0.472 nan 8.230 nan 0.000 0.435 704 T N -4.568 109.997 114.554 0.018 0.000 3.065 704 T HA 0.056 4.405 4.350 -0.003 0.000 0.252 704 T C 1.013 175.737 174.700 0.039 0.000 1.099 704 T CA 0.504 62.611 62.100 0.012 0.000 1.063 704 T CB -0.024 68.839 68.868 -0.008 0.000 0.948 704 T HN 0.542 nan 8.240 nan 0.000 0.506 705 Q N -0.633 119.206 119.800 0.066 0.000 2.374 705 Q HA -0.192 4.147 4.340 -0.003 0.000 0.218 705 Q C 0.309 176.339 176.000 0.051 0.000 0.691 705 Q CA 0.586 56.437 55.803 0.079 0.000 1.340 705 Q CB -1.541 27.250 28.738 0.089 0.000 1.498 705 Q HN 0.606 nan 8.270 nan 0.000 0.739 706 R N 0.421 120.935 120.500 0.024 0.000 2.480 706 R HA 0.156 4.495 4.340 -0.003 0.000 0.303 706 R C 1.379 177.672 176.300 -0.011 0.000 0.985 706 R CA 1.700 57.802 56.100 0.003 0.000 1.051 706 R CB -0.093 30.200 30.300 -0.011 0.000 0.935 706 R HN 0.414 nan 8.270 nan 0.000 0.410 707 G N 3.315 112.107 108.800 -0.014 0.000 2.184 707 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.264 707 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.264 707 G C 0.473 175.343 174.900 -0.050 0.000 0.975 707 G CA 0.333 45.407 45.100 -0.044 0.000 0.642 707 G HN 0.558 nan 8.290 nan 0.000 0.536 708 L N 0.585 121.811 121.223 0.006 0.000 2.027 708 L HA 0.255 4.593 4.340 -0.003 0.000 0.206 708 L C 2.686 179.591 176.870 0.058 0.000 1.074 708 L CA 2.952 57.815 54.840 0.038 0.000 0.745 708 L CB -0.533 41.617 42.059 0.152 0.000 0.898 708 L HN 0.371 nan 8.230 nan 0.000 0.433 709 K N -1.381 119.097 120.400 0.131 0.000 2.057 709 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 709 K C 1.884 178.519 176.600 0.059 0.000 1.049 709 K CA 1.846 58.241 56.287 0.181 0.000 0.931 709 K CB -0.429 32.185 32.500 0.190 0.000 0.714 709 K HN 0.351 nan 8.250 nan 0.000 0.440 710 T N 1.210 115.762 114.554 -0.004 0.000 2.759 710 T HA -0.111 4.237 4.350 -0.003 0.000 0.269 710 T C 1.991 176.611 174.700 -0.135 0.000 1.042 710 T CA 1.086 63.158 62.100 -0.046 0.000 1.140 710 T CB -0.192 68.647 68.868 -0.048 0.000 0.864 710 T HN -0.044 nan 8.240 nan 0.000 0.455 711 V N 0.818 120.572 119.914 -0.267 0.000 2.287 711 V HA -0.174 3.944 4.120 -0.003 0.000 0.248 711 V C 2.076 177.842 176.094 -0.547 0.000 1.053 711 V CA 1.829 63.833 62.300 -0.492 0.000 1.027 711 V CB -0.711 30.638 31.823 -0.790 0.000 0.646 711 V HN 0.445 nan 8.190 nan 0.000 0.447 712 F N 0.110 119.895 119.950 -0.275 0.000 2.293 712 F HA -0.018 4.507 4.527 -0.003 0.000 0.297 712 F C 2.149 177.891 175.800 -0.095 0.000 1.089 712 F CA 1.379 59.227 58.000 -0.254 0.000 1.377 712 F CB -0.670 37.983 39.000 -0.578 0.000 1.051 712 F HN 0.198 nan 8.300 nan 0.000 0.511 713 D N 0.263 120.710 120.400 0.079 0.000 2.104 713 D HA -0.178 4.460 4.640 -0.003 0.000 0.194 713 D C 2.086 178.406 176.300 0.034 0.000 0.994 713 D CA 1.483 55.528 54.000 0.075 0.000 0.830 713 D CB 0.076 40.914 40.800 0.063 0.000 0.959 713 D HN 0.056 nan 8.370 nan 0.000 0.452 714 E N -0.031 120.160 120.200 -0.016 0.000 2.150 714 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 714 E C 2.111 178.704 176.600 -0.013 0.000 0.985 714 E CA 0.806 57.194 56.400 -0.020 0.000 0.814 714 E CB -0.355 29.318 29.700 -0.046 0.000 0.752 714 E HN 0.390 nan 8.360 nan 0.000 0.466 715 A N 1.386 124.187 122.820 -0.031 0.000 1.883 715 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 715 A C 2.322 179.932 177.584 0.044 0.000 1.186 715 A CA 1.210 53.249 52.037 0.003 0.000 0.624 715 A CB -0.666 18.341 19.000 0.012 0.000 0.822 715 A HN 0.168 nan 8.150 nan 0.000 0.444 716 I N -0.967 119.644 120.570 0.068 0.000 2.179 716 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 716 I C 2.731 178.879 176.117 0.053 0.000 1.088 716 I CA 1.406 62.751 61.300 0.075 0.000 1.357 716 I CB -0.329 37.728 38.000 0.096 0.000 1.051 716 I HN 0.273 nan 8.210 nan 0.000 0.409 717 R N 0.740 121.266 120.500 0.044 0.000 2.120 717 R HA -0.115 4.224 4.340 -0.003 0.000 0.234 717 R C 2.364 178.684 176.300 0.032 0.000 1.123 717 R CA 1.287 57.408 56.100 0.036 0.000 0.975 717 R CB -0.447 29.871 30.300 0.031 0.000 0.866 717 R HN 0.368 nan 8.270 nan 0.000 0.446 718 A N 0.460 123.299 122.820 0.031 0.000 2.070 718 A HA -0.080 4.238 4.320 -0.003 0.000 0.220 718 A C 2.157 179.761 177.584 0.033 0.000 1.159 718 A CA 1.194 53.250 52.037 0.032 0.000 0.656 718 A CB -0.061 18.958 19.000 0.033 0.000 0.800 718 A HN 0.119 nan 8.150 nan 0.000 0.453 719 V N -0.750 119.184 119.914 0.033 0.000 2.492 719 V HA -0.021 4.097 4.120 -0.003 0.000 0.241 719 V C 2.337 178.449 176.094 0.029 0.000 1.041 719 V CA 1.158 63.476 62.300 0.030 0.000 1.057 719 V CB -0.491 31.350 31.823 0.031 0.000 0.711 719 V HN 0.511 nan 8.190 nan 0.000 0.468 720 L N -0.474 120.768 121.223 0.033 0.000 2.209 720 L HA 0.002 4.341 4.340 -0.003 0.000 0.207 720 L C 0.935 177.821 176.870 0.027 0.000 1.094 720 L CA 0.760 55.619 54.840 0.031 0.000 0.790 720 L CB -0.131 41.950 42.059 0.036 0.000 0.932 720 L HN 0.387 nan 8.230 nan 0.000 0.447 721 C N 0.494 119.811 119.300 0.028 0.000 2.987 721 C HA 0.341 4.799 4.460 -0.003 0.000 0.262 721 C C -2.226 172.779 174.990 0.025 0.000 1.531 721 C CA -1.457 57.577 59.018 0.025 0.000 1.571 721 C CB -0.863 26.892 27.740 0.026 0.000 2.381 721 C HN 0.094 nan 8.230 nan 0.000 0.519 722 P HA 0.316 nan 4.420 nan 0.000 0.276 722 P C -1.857 175.456 177.300 0.022 0.000 1.264 722 P CA -0.183 62.932 63.100 0.025 0.000 0.769 722 P CB 0.025 31.739 31.700 0.024 0.000 0.840 723 P HA 0.000 nan 4.420 nan 0.000 0.216 723 P CA 0.000 63.112 63.100 0.021 0.000 0.800 723 P CB 0.000 31.713 31.700 0.022 0.000 0.726