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 2wkq_1_A DATA FIRST_RESID 405 DATA SEQUENCE ATTLERIEKN FVITDPRLPD NPIIFASDSF LQLTEYSREE ILGRNARFLQ DATA SEQUENCE GPETDRATVR KIRDAIDNQT EVTVQLINYT KSGKKFWNLF HLQPMRDQKG DATA SEQUENCE DVQYFIGVQL DGTEHVRDAA EREGVMLIKK TAENIDEAAK ELIKCVVVGD DATA SEQUENCE GAVGKTCLLI SYTTNAFPGE YIPTVFDNYS ANVMVDGKPV NLGLWDTAGL DATA SEQUENCE EDYDRLRPLS YPQTDVFLIC FSLVSPASFH HVRAKWYPEV RHHCPNTPII DATA SEQUENCE LVGTKLDLRD DKDTIEKLKE KKLTPITYPQ GLAMAKEIGA VKYLECSALT DATA SEQUENCE QRGLKTVFDE AIRAVLC 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 405 A HA 0.000 nan 4.320 nan 0.000 0.244 405 A C 0.000 177.581 177.584 -0.005 0.000 1.274 405 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 405 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 406 T N 0.913 115.461 114.554 -0.009 0.000 2.856 406 T HA 0.525 4.874 4.350 -0.003 0.000 0.306 406 T C 0.797 175.494 174.700 -0.006 0.000 1.062 406 T CA 0.855 62.954 62.100 -0.002 0.000 1.083 406 T CB -0.023 68.845 68.868 -0.000 0.000 0.984 406 T HN 1.544 nan 8.240 nan 0.000 0.542 407 T N 2.387 116.947 114.554 0.010 0.000 2.902 407 T HA 0.397 4.746 4.350 -0.003 0.000 0.280 407 T C 1.791 176.501 174.700 0.017 0.000 0.992 407 T CA -0.926 61.180 62.100 0.009 0.000 1.015 407 T CB 0.686 69.573 68.868 0.032 0.000 1.044 407 T HN 0.500 nan 8.240 nan 0.000 0.520 408 L N 0.788 122.003 121.223 -0.014 0.000 2.131 408 L HA -0.071 4.267 4.340 -0.003 0.000 0.210 408 L C 2.934 179.937 176.870 0.221 0.000 1.092 408 L CA 1.338 56.178 54.840 0.001 0.000 0.759 408 L CB -0.522 41.305 42.059 -0.386 0.000 0.903 408 L HN 0.835 nan 8.230 nan 0.000 0.435 409 E N 0.759 121.084 120.200 0.209 0.000 2.418 409 E HA -0.194 4.154 4.350 -0.003 0.000 0.197 409 E C 1.674 178.373 176.600 0.165 0.000 1.026 409 E CA 0.794 57.333 56.400 0.231 0.000 0.862 409 E CB -0.140 29.665 29.700 0.174 0.000 0.799 409 E HN 0.485 nan 8.360 nan 0.000 0.518 410 R N 0.450 121.029 120.500 0.130 0.000 2.310 410 R HA 0.315 4.653 4.340 -0.003 0.000 0.202 410 R C 0.501 176.869 176.300 0.113 0.000 0.933 410 R CA 0.005 56.164 56.100 0.098 0.000 1.054 410 R CB 0.163 30.501 30.300 0.063 0.000 0.985 410 R HN 0.154 nan 8.270 nan 0.000 0.489 411 I N 2.201 122.876 120.570 0.174 0.000 2.281 411 I HA 0.038 4.206 4.170 -0.003 0.000 0.293 411 I C 0.021 176.300 176.117 0.271 0.000 1.085 411 I CA 0.095 61.511 61.300 0.194 0.000 1.257 411 I CB 0.944 39.044 38.000 0.167 0.000 1.430 411 I HN -0.029 nan 8.210 nan 0.000 0.489 412 E N 7.097 127.402 120.200 0.174 0.000 2.232 412 E HA 0.190 4.539 4.350 -0.003 0.000 0.296 412 E C -0.510 176.190 176.600 0.168 0.000 1.372 412 E CA -0.204 56.287 56.400 0.152 0.000 1.527 412 E CB 0.226 29.983 29.700 0.094 0.000 1.424 412 E HN 0.355 nan 8.360 nan 0.000 0.485 413 K N 0.948 121.509 120.400 0.268 0.000 2.480 413 K HA 0.365 4.683 4.320 -0.003 0.000 0.258 413 K C -0.563 176.257 176.600 0.366 0.000 0.990 413 K CA -1.017 55.437 56.287 0.278 0.000 0.857 413 K CB 1.349 34.011 32.500 0.270 0.000 1.384 413 K HN 0.080 nan 8.250 nan 0.000 0.446 414 N N 1.922 120.811 118.700 0.316 0.000 2.430 414 N HA 0.356 5.094 4.740 -0.003 0.000 0.265 414 N C -0.439 175.369 175.510 0.497 0.000 1.100 414 N CA 0.135 53.395 53.050 0.351 0.000 0.961 414 N CB -0.055 38.615 38.487 0.306 0.000 1.075 414 N HN 0.429 nan 8.380 nan 0.000 0.478 415 F N -1.143 118.954 119.950 0.245 0.000 2.719 415 F HA 0.648 5.173 4.527 -0.003 0.000 0.309 415 F C -1.060 174.717 175.800 -0.038 0.000 1.138 415 F CA -1.345 56.741 58.000 0.142 0.000 0.943 415 F CB 0.623 39.703 39.000 0.133 0.000 1.304 415 F HN 0.139 nan 8.300 nan 0.000 0.445 416 V N -0.097 119.854 119.914 0.062 0.000 3.040 416 V HA 0.816 4.934 4.120 -0.003 0.000 0.312 416 V C -1.099 175.108 176.094 0.188 0.000 1.115 416 V CA -1.171 61.074 62.300 -0.092 0.000 0.998 416 V CB 2.014 33.594 31.823 -0.404 0.000 1.042 416 V HN 0.936 nan 8.190 nan 0.000 0.433 417 I N 2.381 123.041 120.570 0.151 0.000 2.465 417 I HA 0.662 4.831 4.170 -0.003 0.000 0.291 417 I C 0.124 176.280 176.117 0.065 0.000 1.014 417 I CA -0.348 61.024 61.300 0.119 0.000 1.093 417 I CB 2.383 40.395 38.000 0.019 0.000 1.267 417 I HN 1.011 nan 8.210 nan 0.000 0.431 418 T N 0.059 114.706 114.554 0.155 0.000 2.932 418 T HA 0.425 4.774 4.350 -0.003 0.000 0.289 418 T C -0.821 174.076 174.700 0.328 0.000 1.039 418 T CA -0.765 61.439 62.100 0.173 0.000 1.024 418 T CB 2.297 71.265 68.868 0.167 0.000 1.090 418 T HN 0.435 nan 8.240 nan 0.000 0.496 419 D N 2.096 122.670 120.400 0.291 0.000 2.460 419 D HA 0.348 4.986 4.640 -0.003 0.000 0.232 419 D C -1.536 174.911 176.300 0.245 0.000 1.079 419 D CA -2.613 51.620 54.000 0.388 0.000 0.864 419 D CB 1.671 42.743 40.800 0.454 0.000 1.048 419 D HN 0.254 nan 8.370 nan 0.000 0.523 420 P HA -0.007 nan 4.420 nan 0.000 0.237 420 P C 1.031 178.402 177.300 0.118 0.000 1.178 420 P CA 0.215 63.449 63.100 0.224 0.000 0.766 420 P CB 0.526 32.460 31.700 0.391 0.000 0.876 421 R N -0.641 119.909 120.500 0.082 0.000 2.148 421 R HA 0.110 4.449 4.340 -0.003 0.000 0.223 421 R C 1.199 177.484 176.300 -0.025 0.000 1.088 421 R CA 0.382 56.495 56.100 0.023 0.000 0.985 421 R CB -0.330 29.968 30.300 -0.002 0.000 0.880 421 R HN 0.273 nan 8.270 nan 0.000 0.451 422 L N 1.750 122.947 121.223 -0.043 0.000 2.399 422 L HA 0.273 4.612 4.340 -0.003 0.000 0.266 422 L C -2.123 174.698 176.870 -0.082 0.000 1.114 422 L CA -2.385 52.339 54.840 -0.193 0.000 0.804 422 L CB 0.398 42.296 42.059 -0.269 0.000 1.146 422 L HN -0.264 nan 8.230 nan 0.000 0.451 423 P HA -0.019 nan 4.420 nan 0.000 0.263 423 P C -0.196 177.121 177.300 0.028 0.000 1.195 423 P CA 0.474 63.593 63.100 0.033 0.000 0.762 423 P CB 0.316 32.085 31.700 0.114 0.000 0.799 424 D N 2.734 123.150 120.400 0.027 0.000 3.012 424 D HA -0.236 4.402 4.640 -0.003 0.000 0.222 424 D C -0.088 176.218 176.300 0.010 0.000 1.167 424 D CA 1.137 55.147 54.000 0.017 0.000 0.854 424 D CB -1.983 38.830 40.800 0.021 0.000 1.107 424 D HN 0.571 nan 8.370 nan 0.000 0.421 425 N N -1.528 117.185 118.700 0.021 0.000 2.696 425 N HA -0.132 4.606 4.740 -0.003 0.000 0.256 425 N C -2.515 173.012 175.510 0.028 0.000 1.031 425 N CA 1.097 54.173 53.050 0.043 0.000 0.730 425 N CB -0.016 38.485 38.487 0.023 0.000 0.894 425 N HN 0.341 nan 8.380 nan 0.000 0.544 426 P HA 0.176 nan 4.420 nan 0.000 0.277 426 P C 0.505 177.790 177.300 -0.026 0.000 1.240 426 P CA -0.339 62.752 63.100 -0.015 0.000 0.798 426 P CB 0.673 32.347 31.700 -0.044 0.000 0.979 427 I N 2.559 123.098 120.570 -0.051 0.000 2.598 427 I HA -0.074 4.095 4.170 -0.003 0.000 0.284 427 I C 1.619 177.642 176.117 -0.157 0.000 1.140 427 I CA 0.243 61.491 61.300 -0.087 0.000 1.420 427 I CB 0.168 38.104 38.000 -0.106 0.000 1.387 427 I HN 0.324 nan 8.210 nan 0.000 0.553 428 I N 3.989 124.464 120.570 -0.158 0.000 4.227 428 I HA 0.414 4.582 4.170 -0.003 0.000 0.334 428 I C -0.215 175.808 176.117 -0.157 0.000 1.341 428 I CA 0.243 61.377 61.300 -0.277 0.000 1.123 428 I CB 0.233 37.985 38.000 -0.413 0.000 1.097 428 I HN 0.321 nan 8.210 nan 0.000 0.399 429 F N 1.462 121.264 119.950 -0.247 0.000 2.615 429 F HA 0.811 5.336 4.527 -0.003 0.000 0.312 429 F C -1.418 174.217 175.800 -0.274 0.000 1.119 429 F CA -0.787 57.082 58.000 -0.219 0.000 0.979 429 F CB 1.566 40.476 39.000 -0.150 0.000 1.266 429 F HN 0.010 nan 8.300 nan 0.000 0.444 430 A N 3.556 125.837 122.820 -0.898 0.000 2.374 430 A HA 0.654 4.973 4.320 -0.003 0.000 0.305 430 A C -0.751 176.301 177.584 -0.887 0.000 1.053 430 A CA -0.262 51.342 52.037 -0.723 0.000 0.726 430 A CB 1.176 19.897 19.000 -0.464 0.000 1.229 430 A HN 1.074 nan 8.150 nan 0.000 0.431 431 S N 1.434 116.704 115.700 -0.716 0.000 2.593 431 S HA 0.205 4.673 4.470 -0.003 0.000 0.269 431 S C 0.224 174.699 174.600 -0.208 0.000 1.334 431 S CA 0.081 57.977 58.200 -0.507 0.000 1.015 431 S CB 0.717 63.533 63.200 -0.640 0.000 0.912 431 S HN 0.566 nan 8.310 nan 0.000 0.541 432 D N 1.684 122.012 120.400 -0.121 0.000 2.149 432 D HA -0.060 4.578 4.640 -0.003 0.000 0.198 432 D C 2.052 178.347 176.300 -0.009 0.000 0.990 432 D CA 1.545 55.512 54.000 -0.055 0.000 0.839 432 D CB -0.544 40.239 40.800 -0.029 0.000 0.948 432 D HN 0.582 nan 8.370 nan 0.000 0.460 433 S N -0.090 115.621 115.700 0.019 0.000 2.368 433 S HA -0.155 4.314 4.470 -0.003 0.000 0.225 433 S C 1.733 176.361 174.600 0.047 0.000 1.030 433 S CA 0.503 58.726 58.200 0.038 0.000 0.999 433 S CB -0.412 62.838 63.200 0.083 0.000 0.844 433 S HN 0.322 nan 8.310 nan 0.000 0.459 434 F N 2.471 122.378 119.950 -0.071 0.000 2.126 434 F HA -0.102 4.424 4.527 -0.002 0.000 0.299 434 F C 1.799 177.586 175.800 -0.023 0.000 1.096 434 F CA 1.264 59.238 58.000 -0.044 0.000 1.255 434 F CB -0.288 38.667 39.000 -0.074 0.000 0.997 434 F HN 0.095 nan 8.300 nan 0.000 0.479 435 L N -0.245 121.046 121.223 0.112 0.000 2.046 435 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 435 L C 2.444 179.273 176.870 -0.069 0.000 1.077 435 L CA 1.535 56.396 54.840 0.034 0.000 0.747 435 L CB -1.068 41.007 42.059 0.026 0.000 0.896 435 L HN 0.237 nan 8.230 nan 0.000 0.432 436 Q N -0.144 119.612 119.800 -0.074 0.000 2.084 436 Q HA -0.231 4.107 4.340 -0.003 0.000 0.202 436 Q C 2.237 178.144 176.000 -0.156 0.000 0.978 436 Q CA 1.455 57.200 55.803 -0.096 0.000 0.844 436 Q CB -0.279 28.417 28.738 -0.069 0.000 0.898 436 Q HN 0.334 nan 8.270 nan 0.000 0.426 437 L N 0.675 121.770 121.223 -0.213 0.000 2.017 437 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 437 L C 2.303 178.955 176.870 -0.364 0.000 1.073 437 L CA 2.506 57.146 54.840 -0.333 0.000 0.745 437 L CB -0.872 40.945 42.059 -0.403 0.000 0.894 437 L HN 0.342 nan 8.230 nan 0.000 0.432 438 T N -4.631 109.721 114.554 -0.338 0.000 3.067 438 T HA 0.084 4.433 4.350 -0.003 0.000 0.257 438 T C 0.879 175.508 174.700 -0.117 0.000 1.105 438 T CA 0.556 62.560 62.100 -0.160 0.000 1.104 438 T CB -0.250 68.535 68.868 -0.137 0.000 0.925 438 T HN 0.593 nan 8.240 nan 0.000 0.498 439 E N -0.960 119.142 120.200 -0.163 0.000 3.927 439 E HA -0.179 4.169 4.350 -0.003 0.000 0.330 439 E C -0.958 175.477 176.600 -0.275 0.000 0.751 439 E CA 0.478 56.748 56.400 -0.217 0.000 1.254 439 E CB -2.203 27.342 29.700 -0.258 0.000 1.643 439 E HN 0.696 nan 8.360 nan 0.000 0.430 440 Y N 1.132 121.386 120.300 -0.077 0.000 2.335 440 Y HA 0.339 4.887 4.550 -0.003 0.000 0.323 440 Y C 1.225 177.081 175.900 -0.074 0.000 1.224 440 Y CA -0.096 57.955 58.100 -0.082 0.000 1.241 440 Y CB 1.185 39.589 38.460 -0.094 0.000 1.235 440 Y HN 0.023 nan 8.280 nan 0.000 0.492 441 S N 1.447 117.197 115.700 0.083 0.000 2.632 441 S HA 0.294 4.762 4.470 -0.003 0.000 0.271 441 S C 1.122 175.714 174.600 -0.014 0.000 1.260 441 S CA -0.824 57.381 58.200 0.008 0.000 1.010 441 S CB 1.488 64.674 63.200 -0.023 0.000 0.965 441 S HN 0.849 nan 8.310 nan 0.000 0.534 442 R N 1.120 121.585 120.500 -0.058 0.000 2.091 442 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 442 R C 2.283 178.496 176.300 -0.146 0.000 1.136 442 R CA 2.120 58.152 56.100 -0.114 0.000 0.959 442 R CB -0.492 29.718 30.300 -0.151 0.000 0.856 442 R HN 0.967 nan 8.270 nan 0.000 0.437 443 E N -0.200 119.927 120.200 -0.121 0.000 2.268 443 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 443 E C 1.226 177.733 176.600 -0.155 0.000 0.995 443 E CA 1.269 57.583 56.400 -0.144 0.000 0.836 443 E CB -0.055 29.596 29.700 -0.082 0.000 0.763 443 E HN 0.515 nan 8.360 nan 0.000 0.491 444 E N 0.260 120.383 120.200 -0.129 0.000 2.371 444 E HA 0.028 4.376 4.350 -0.003 0.000 0.194 444 E C 1.809 178.225 176.600 -0.308 0.000 1.012 444 E CA 0.553 56.852 56.400 -0.169 0.000 0.860 444 E CB 0.193 29.855 29.700 -0.063 0.000 0.811 444 E HN 0.435 nan 8.360 nan 0.000 0.502 445 I N 0.332 120.752 120.570 -0.251 0.000 3.194 445 I HA 0.008 4.177 4.170 -0.003 0.000 0.271 445 I C 0.712 176.723 176.117 -0.177 0.000 1.150 445 I CA -0.029 61.126 61.300 -0.242 0.000 1.440 445 I CB 0.354 38.325 38.000 -0.049 0.000 1.276 445 I HN -0.053 nan 8.210 nan 0.000 0.457 446 L N 1.712 122.803 121.223 -0.219 0.000 2.485 446 L HA 0.147 4.485 4.340 -0.003 0.000 0.275 446 L C 1.293 178.016 176.870 -0.246 0.000 1.207 446 L CA 0.838 55.524 54.840 -0.256 0.000 0.855 446 L CB -0.011 41.840 42.059 -0.348 0.000 1.114 446 L HN 0.553 nan 8.230 nan 0.000 0.485 447 G N 2.263 110.936 108.800 -0.212 0.000 2.176 447 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.253 447 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.253 447 G C 0.287 175.134 174.900 -0.088 0.000 0.979 447 G CA -0.153 44.851 45.100 -0.160 0.000 0.641 447 G HN 0.608 nan 8.290 nan 0.000 0.530 448 R N 0.063 120.524 120.500 -0.066 0.000 2.778 448 R HA 0.450 4.788 4.340 -0.003 0.000 0.277 448 R C -0.062 176.274 176.300 0.061 0.000 0.977 448 R CA -0.919 55.182 56.100 0.002 0.000 0.950 448 R CB 0.853 31.145 30.300 -0.013 0.000 1.165 448 R HN 0.161 nan 8.270 nan 0.000 0.474 449 N N 0.901 119.638 118.700 0.061 0.000 2.492 449 N HA -0.034 4.705 4.740 -0.003 0.000 0.260 449 N C 0.427 175.944 175.510 0.013 0.000 1.215 449 N CA 0.240 53.304 53.050 0.022 0.000 0.923 449 N CB 1.430 39.914 38.487 -0.004 0.000 1.092 449 N HN 0.745 nan 8.380 nan 0.000 0.448 450 A N 4.195 126.923 122.820 -0.153 0.000 2.216 450 A HA -0.141 4.177 4.320 -0.003 0.000 0.214 450 A C 1.879 179.047 177.584 -0.694 0.000 1.160 450 A CA 0.726 52.476 52.037 -0.478 0.000 0.725 450 A CB -0.348 18.450 19.000 -0.337 0.000 0.784 450 A HN 0.889 nan 8.150 nan 0.000 0.472 451 R N -0.064 120.220 120.500 -0.360 0.000 2.293 451 R HA -0.120 4.218 4.340 -0.003 0.000 0.219 451 R C 1.517 177.667 176.300 -0.249 0.000 1.091 451 R CA 1.483 57.413 56.100 -0.283 0.000 1.004 451 R CB -1.147 29.067 30.300 -0.145 0.000 0.865 451 R HN 0.621 nan 8.270 nan 0.000 0.469 452 F N -0.033 119.860 119.950 -0.096 0.000 2.494 452 F HA 0.068 4.593 4.527 -0.003 0.000 0.298 452 F C 1.380 177.154 175.800 -0.044 0.000 1.106 452 F CA 0.406 58.349 58.000 -0.095 0.000 1.452 452 F CB -0.317 38.577 39.000 -0.177 0.000 1.085 452 F HN -0.101 nan 8.300 nan 0.000 0.569 453 L N 0.056 121.040 121.223 -0.398 0.000 2.376 453 L HA -0.005 4.333 4.340 -0.003 0.000 0.219 453 L C 1.088 177.929 176.870 -0.048 0.000 1.133 453 L CA 0.490 55.245 54.840 -0.142 0.000 0.816 453 L CB -0.644 41.242 42.059 -0.289 0.000 0.933 453 L HN 0.280 nan 8.230 nan 0.000 0.449 454 Q N -0.837 118.914 119.800 -0.082 0.000 2.256 454 Q HA 0.552 4.890 4.340 -0.003 0.000 0.232 454 Q C 0.246 176.252 176.000 0.010 0.000 0.965 454 Q CA 0.133 55.913 55.803 -0.039 0.000 0.908 454 Q CB 1.482 30.158 28.738 -0.103 0.000 1.209 454 Q HN 0.167 nan 8.270 nan 0.000 0.489 455 G N -0.415 108.398 108.800 0.022 0.000 2.650 455 G HA2 0.265 4.224 3.960 -0.003 0.000 0.310 455 G HA3 0.265 4.224 3.960 -0.003 0.000 0.310 455 G C -2.427 172.390 174.900 -0.137 0.000 1.270 455 G CA -0.805 44.122 45.100 -0.288 0.000 0.810 455 G HN 0.345 nan 8.290 nan 0.000 0.493 456 P HA -0.001 nan 4.420 nan 0.000 0.215 456 P C 1.197 178.501 177.300 0.007 0.000 1.153 456 P CA 1.318 64.363 63.100 -0.092 0.000 0.853 456 P CB 0.242 31.876 31.700 -0.110 0.000 0.788 457 E N -1.597 118.668 120.200 0.108 0.000 2.489 457 E HA 0.029 4.377 4.350 -0.003 0.000 0.193 457 E C 0.019 176.587 176.600 -0.054 0.000 1.057 457 E CA 0.188 56.608 56.400 0.032 0.000 0.866 457 E CB -0.341 29.369 29.700 0.016 0.000 0.916 457 E HN 0.231 nan 8.360 nan 0.000 0.500 458 T N 2.052 116.584 114.554 -0.035 0.000 2.853 458 T HA -0.043 4.306 4.350 -0.003 0.000 0.298 458 T C -0.009 174.642 174.700 -0.080 0.000 0.978 458 T CA -0.077 61.952 62.100 -0.118 0.000 1.152 458 T CB 0.616 69.428 68.868 -0.094 0.000 0.914 458 T HN -0.014 nan 8.240 nan 0.000 0.539 459 D N 2.358 122.710 120.400 -0.081 0.000 2.346 459 D HA 0.042 4.681 4.640 -0.003 0.000 0.260 459 D C 1.243 177.529 176.300 -0.023 0.000 1.252 459 D CA -0.188 53.800 54.000 -0.020 0.000 0.895 459 D CB 0.533 41.350 40.800 0.029 0.000 1.097 459 D HN 0.418 nan 8.370 nan 0.000 0.489 460 R N 2.939 123.429 120.500 -0.018 0.000 2.152 460 R HA -0.106 4.232 4.340 -0.003 0.000 0.232 460 R C 1.882 178.176 176.300 -0.009 0.000 1.117 460 R CA 1.138 57.226 56.100 -0.021 0.000 0.981 460 R CB -0.036 30.252 30.300 -0.019 0.000 0.870 460 R HN 0.463 nan 8.270 nan 0.000 0.451 461 A N 0.624 123.447 122.820 0.006 0.000 1.933 461 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 461 A C 2.115 179.712 177.584 0.021 0.000 1.175 461 A CA 1.753 53.800 52.037 0.016 0.000 0.628 461 A CB -0.629 18.387 19.000 0.027 0.000 0.814 461 A HN 0.230 nan 8.150 nan 0.000 0.444 462 T N -0.259 114.310 114.554 0.025 0.000 2.746 462 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 462 T C 1.863 176.570 174.700 0.011 0.000 1.039 462 T CA 1.532 63.651 62.100 0.032 0.000 1.142 462 T CB -0.446 68.447 68.868 0.042 0.000 0.866 462 T HN 0.163 nan 8.240 nan 0.000 0.444 463 V N 1.538 121.440 119.914 -0.019 0.000 2.332 463 V HA -0.191 3.927 4.120 -0.003 0.000 0.248 463 V C 2.606 178.685 176.094 -0.026 0.000 1.055 463 V CA 1.625 63.900 62.300 -0.042 0.000 1.038 463 V CB -0.594 31.190 31.823 -0.065 0.000 0.651 463 V HN 0.395 nan 8.190 nan 0.000 0.450 464 R N -0.122 120.369 120.500 -0.014 0.000 2.115 464 R HA -0.129 4.209 4.340 -0.003 0.000 0.230 464 R C 2.390 178.691 176.300 0.001 0.000 1.111 464 R CA 1.164 57.259 56.100 -0.009 0.000 0.976 464 R CB -0.266 30.032 30.300 -0.004 0.000 0.870 464 R HN 0.516 nan 8.270 nan 0.000 0.445 465 K N 0.460 120.868 120.400 0.014 0.000 2.097 465 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 465 K C 2.014 178.628 176.600 0.024 0.000 1.049 465 K CA 1.247 57.549 56.287 0.025 0.000 0.933 465 K CB -0.102 32.423 32.500 0.042 0.000 0.717 465 K HN 0.165 nan 8.250 nan 0.000 0.442 466 I N 0.478 121.066 120.570 0.029 0.000 2.202 466 I HA -0.264 3.904 4.170 -0.003 0.000 0.242 466 I C 2.566 178.669 176.117 -0.024 0.000 1.091 466 I CA 0.955 62.277 61.300 0.037 0.000 1.368 466 I CB -0.168 37.870 38.000 0.063 0.000 1.058 466 I HN 0.074 nan 8.210 nan 0.000 0.410 467 R N 1.496 121.975 120.500 -0.036 0.000 2.083 467 R HA -0.213 4.125 4.340 -0.003 0.000 0.237 467 R C 1.810 178.085 176.300 -0.042 0.000 1.137 467 R CA 2.031 58.099 56.100 -0.054 0.000 0.951 467 R CB -0.542 29.733 30.300 -0.041 0.000 0.851 467 R HN 0.277 nan 8.270 nan 0.000 0.434 468 D N -0.017 120.371 120.400 -0.018 0.000 2.123 468 D HA -0.140 4.498 4.640 -0.003 0.000 0.196 468 D C 1.726 178.024 176.300 -0.003 0.000 0.992 468 D CA 1.779 55.776 54.000 -0.005 0.000 0.833 468 D CB -0.449 40.354 40.800 0.006 0.000 0.954 468 D HN 0.424 nan 8.370 nan 0.000 0.455 469 A N 0.609 123.424 122.820 -0.008 0.000 1.902 469 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 469 A C 2.394 179.975 177.584 -0.005 0.000 1.181 469 A CA 0.898 52.937 52.037 0.003 0.000 0.623 469 A CB -0.700 18.298 19.000 -0.003 0.000 0.818 469 A HN 0.192 nan 8.150 nan 0.000 0.443 470 I N -0.025 120.476 120.570 -0.114 0.000 2.179 470 I HA -0.243 3.925 4.170 -0.003 0.000 0.242 470 I C 1.793 177.894 176.117 -0.026 0.000 1.088 470 I CA 1.510 62.652 61.300 -0.263 0.000 1.357 470 I CB -0.464 37.255 38.000 -0.469 0.000 1.051 470 I HN 0.230 nan 8.210 nan 0.000 0.409 471 D N 0.784 121.173 120.400 -0.018 0.000 2.178 471 D HA -0.142 4.496 4.640 -0.003 0.000 0.201 471 D C 1.587 177.923 176.300 0.060 0.000 0.980 471 D CA 1.097 55.113 54.000 0.026 0.000 0.842 471 D CB -0.401 40.405 40.800 0.009 0.000 0.948 471 D HN 0.315 nan 8.370 nan 0.000 0.472 472 N N 0.660 119.396 118.700 0.060 0.000 2.336 472 N HA -0.014 4.724 4.740 -0.003 0.000 0.189 472 N C -0.184 175.385 175.510 0.098 0.000 1.113 472 N CA 0.079 53.168 53.050 0.065 0.000 0.858 472 N CB 0.305 38.820 38.487 0.046 0.000 0.970 472 N HN 0.259 nan 8.380 nan 0.000 0.471 473 Q N 0.074 119.978 119.800 0.174 0.000 2.451 473 Q HA -0.160 4.179 4.340 -0.003 0.000 0.305 473 Q C -0.552 175.546 176.000 0.162 0.000 1.345 473 Q CA 0.712 56.662 55.803 0.244 0.000 0.854 473 Q CB -2.097 26.719 28.738 0.130 0.000 1.162 473 Q HN 0.475 nan 8.270 nan 0.000 0.440 474 T N -3.516 111.137 114.554 0.165 0.000 2.901 474 T HA 0.560 4.909 4.350 -0.003 0.000 0.293 474 T C -0.099 174.657 174.700 0.094 0.000 1.084 474 T CA -0.903 61.257 62.100 0.100 0.000 1.008 474 T CB 2.183 71.088 68.868 0.062 0.000 1.170 474 T HN 0.332 nan 8.240 nan 0.000 0.509 475 E N 0.273 120.503 120.200 0.050 0.000 2.374 475 E HA 0.606 4.954 4.350 -0.003 0.000 0.260 475 E C -0.836 175.748 176.600 -0.026 0.000 1.101 475 E CA -0.956 55.436 56.400 -0.014 0.000 0.907 475 E CB 1.288 31.007 29.700 0.030 0.000 1.014 475 E HN 0.533 nan 8.360 nan 0.000 0.427 476 V N 1.402 121.242 119.914 -0.124 0.000 3.120 476 V HA 0.443 4.562 4.120 -0.003 0.000 0.303 476 V C -1.510 174.544 176.094 -0.067 0.000 1.238 476 V CA -0.365 61.907 62.300 -0.046 0.000 1.008 476 V CB 2.840 34.651 31.823 -0.019 0.000 1.064 476 V HN 0.951 nan 8.190 nan 0.000 0.434 477 T N 4.333 118.921 114.554 0.057 0.000 2.879 477 T HA 0.752 5.101 4.350 -0.003 0.000 0.290 477 T C -0.733 174.022 174.700 0.092 0.000 0.993 477 T CA -0.294 61.861 62.100 0.092 0.000 0.975 477 T CB 1.408 70.370 68.868 0.157 0.000 0.981 477 T HN 1.233 nan 8.240 nan 0.000 0.439 478 V N 1.005 120.996 119.914 0.130 0.000 3.167 478 V HA 0.744 4.863 4.120 -0.003 0.000 0.310 478 V C -1.643 174.544 176.094 0.155 0.000 1.207 478 V CA -1.237 61.149 62.300 0.144 0.000 1.059 478 V CB 2.208 34.134 31.823 0.170 0.000 1.079 478 V HN 0.794 nan 8.190 nan 0.000 0.446 479 Q N 1.718 121.580 119.800 0.104 0.000 2.337 479 Q HA 0.843 5.181 4.340 -0.003 0.000 0.270 479 Q C -1.134 174.991 176.000 0.209 0.000 1.043 479 Q CA -0.616 55.262 55.803 0.124 0.000 0.794 479 Q CB 2.597 31.250 28.738 -0.143 0.000 1.281 479 Q HN 0.887 nan 8.270 nan 0.000 0.446 480 L N -0.893 120.414 121.223 0.141 0.000 2.540 480 L HA 0.671 5.010 4.340 -0.003 0.000 0.256 480 L C -1.311 175.212 176.870 -0.577 0.000 1.001 480 L CA -1.238 53.500 54.840 -0.170 0.000 0.843 480 L CB 1.563 43.534 42.059 -0.146 0.000 1.436 480 L HN 0.530 nan 8.230 nan 0.000 0.410 481 I N 2.194 122.203 120.570 -0.935 0.000 2.416 481 I HA 0.284 4.452 4.170 -0.003 0.000 0.288 481 I C 0.049 175.679 176.117 -0.810 0.000 1.051 481 I CA 0.322 60.968 61.300 -1.090 0.000 1.375 481 I CB 0.746 38.098 38.000 -1.080 0.000 1.407 481 I HN 0.684 nan 8.210 nan 0.000 0.516 482 N N 4.168 122.216 118.700 -1.086 0.000 2.701 482 N HA 0.592 5.330 4.740 -0.003 0.000 0.290 482 N C -1.679 173.101 175.510 -1.216 0.000 1.338 482 N CA -0.804 51.650 53.050 -0.993 0.000 0.799 482 N CB 1.935 39.768 38.487 -1.091 0.000 1.491 482 N HN 0.294 nan 8.380 nan 0.000 0.540 483 Y N -0.134 119.912 120.300 -0.424 0.000 2.457 483 Y HA 0.238 4.786 4.550 -0.003 0.000 0.343 483 Y C 0.596 176.626 175.900 0.217 0.000 0.994 483 Y CA -0.890 57.168 58.100 -0.071 0.000 1.031 483 Y CB 1.679 40.110 38.460 -0.048 0.000 1.246 483 Y HN 0.475 nan 8.280 nan 0.000 0.449 484 T N -1.865 112.934 114.554 0.408 0.000 2.698 484 T HA 0.134 4.482 4.350 -0.003 0.000 0.295 484 T C 1.305 176.060 174.700 0.091 0.000 1.007 484 T CA -0.478 61.768 62.100 0.243 0.000 0.980 484 T CB 0.910 69.824 68.868 0.076 0.000 1.036 484 T HN 0.812 nan 8.240 nan 0.000 0.526 485 K N 0.116 120.349 120.400 -0.279 0.000 2.103 485 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 485 K C 2.195 178.680 176.600 -0.193 0.000 1.048 485 K CA 1.707 57.675 56.287 -0.532 0.000 0.930 485 K CB -0.519 31.332 32.500 -1.083 0.000 0.716 485 K HN 0.729 nan 8.250 nan 0.000 0.444 486 S N -1.291 114.331 115.700 -0.129 0.000 2.603 486 S HA 0.148 4.617 4.470 -0.003 0.000 0.220 486 S C 1.118 175.718 174.600 0.001 0.000 0.967 486 S CA 0.346 58.507 58.200 -0.064 0.000 0.920 486 S CB 0.389 63.551 63.200 -0.063 0.000 0.773 486 S HN 0.541 nan 8.310 nan 0.000 0.529 487 G N 0.924 109.759 108.800 0.059 0.000 2.141 487 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.231 487 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.231 487 G C -0.182 174.856 174.900 0.229 0.000 0.984 487 G CA -0.191 44.989 45.100 0.133 0.000 0.660 487 G HN 0.560 nan 8.290 nan 0.000 0.525 488 K N 0.837 121.339 120.400 0.170 0.000 2.339 488 K HA 0.314 4.632 4.320 -0.003 0.000 0.286 488 K C 0.686 177.367 176.600 0.135 0.000 1.050 488 K CA -0.243 56.127 56.287 0.139 0.000 0.956 488 K CB 0.970 33.523 32.500 0.088 0.000 0.990 488 K HN 0.323 nan 8.250 nan 0.000 0.475 489 K N 4.201 124.599 120.400 -0.004 0.000 2.270 489 K HA 0.186 4.505 4.320 -0.003 0.000 0.276 489 K C -0.896 175.660 176.600 -0.073 0.000 1.023 489 K CA -0.299 55.789 56.287 -0.332 0.000 0.955 489 K CB 0.401 32.694 32.500 -0.345 0.000 0.975 489 K HN 0.468 nan 8.250 nan 0.000 0.471 490 F N 0.744 120.484 119.950 -0.350 0.000 2.631 490 F HA 0.490 5.015 4.527 -0.003 0.000 0.308 490 F C -1.721 173.936 175.800 -0.238 0.000 1.097 490 F CA -1.472 56.421 58.000 -0.178 0.000 0.952 490 F CB 0.475 39.423 39.000 -0.088 0.000 1.307 490 F HN 0.413 nan 8.300 nan 0.000 0.450 491 W N 2.262 123.580 121.300 0.029 0.000 2.315 491 W HA 0.441 5.100 4.660 -0.003 0.000 0.316 491 W C -0.086 176.495 176.519 0.102 0.000 1.211 491 W CA 0.071 57.393 57.345 -0.038 0.000 1.201 491 W CB 1.135 30.592 29.460 -0.006 0.000 1.184 491 W HN 0.580 nan 8.180 nan 0.000 0.544 492 N N 4.008 122.845 118.700 0.229 0.000 2.483 492 N HA 0.185 4.924 4.740 -0.003 0.000 0.267 492 N C -1.857 173.819 175.510 0.277 0.000 0.998 492 N CA -0.690 52.523 53.050 0.271 0.000 0.918 492 N CB 0.903 39.458 38.487 0.114 0.000 1.215 492 N HN 0.363 nan 8.380 nan 0.000 0.500 493 L N 5.176 126.561 121.223 0.271 0.000 2.295 493 L HA 0.498 4.836 4.340 -0.003 0.000 0.288 493 L C -1.334 175.708 176.870 0.287 0.000 1.079 493 L CA -0.260 54.713 54.840 0.222 0.000 0.830 493 L CB -0.588 41.559 42.059 0.147 0.000 1.200 493 L HN 0.438 nan 8.230 nan 0.000 0.438 494 F N 5.226 125.250 119.950 0.123 0.000 2.482 494 F HA 0.484 5.010 4.527 -0.003 0.000 0.331 494 F C -1.026 174.868 175.800 0.156 0.000 1.115 494 F CA -0.611 57.468 58.000 0.132 0.000 0.955 494 F CB 0.969 40.019 39.000 0.084 0.000 1.136 494 F HN 0.677 nan 8.300 nan 0.000 0.452 495 H N 5.951 124.636 119.070 -0.641 0.000 2.529 495 H HA 0.655 5.209 4.556 -0.003 0.000 0.348 495 H C -2.031 172.816 175.328 -0.803 0.000 1.079 495 H CA -0.790 54.901 56.048 -0.595 0.000 1.198 495 H CB 1.658 31.281 29.762 -0.232 0.000 1.521 495 H HN 0.755 nan 8.280 nan 0.000 0.514 496 L N 5.120 125.591 121.223 -1.253 0.000 2.346 496 L HA 0.473 4.811 4.340 -0.003 0.000 0.276 496 L C -1.377 175.121 176.870 -0.619 0.000 1.006 496 L CA -0.307 54.091 54.840 -0.738 0.000 0.817 496 L CB 1.550 43.346 42.059 -0.438 0.000 1.272 496 L HN 0.934 nan 8.230 nan 0.000 0.421 497 Q N 4.248 123.928 119.800 -0.200 0.000 2.391 497 Q HA 0.656 4.994 4.340 -0.003 0.000 0.279 497 Q C -2.979 173.070 176.000 0.081 0.000 1.028 497 Q CA -2.046 53.739 55.803 -0.030 0.000 0.836 497 Q CB 2.138 30.868 28.738 -0.012 0.000 1.414 497 Q HN 0.360 nan 8.270 nan 0.000 0.397 498 P HA 0.127 nan 4.420 nan 0.000 0.275 498 P C -0.826 176.360 177.300 -0.189 0.000 1.228 498 P CA 0.001 62.885 63.100 -0.360 0.000 0.786 498 P CB 0.635 32.101 31.700 -0.390 0.000 0.927 499 M N 2.960 122.438 119.600 -0.203 0.000 2.149 499 M HA 0.313 4.792 4.480 -0.003 0.000 0.342 499 M C 0.455 176.673 176.300 -0.136 0.000 1.068 499 M CA -0.328 54.919 55.300 -0.088 0.000 0.991 499 M CB 1.441 34.065 32.600 0.040 0.000 1.596 499 M HN 0.247 nan 8.290 nan 0.000 0.439 500 R N 1.116 121.553 120.500 -0.105 0.000 2.598 500 R HA 0.367 4.706 4.340 -0.003 0.000 0.279 500 R C -0.552 175.694 176.300 -0.091 0.000 0.984 500 R CA -0.920 55.112 56.100 -0.113 0.000 0.999 500 R CB 1.012 31.258 30.300 -0.089 0.000 1.114 500 R HN 0.603 nan 8.270 nan 0.000 0.493 501 D N 0.395 120.733 120.400 -0.104 0.000 2.447 501 D HA -0.026 4.612 4.640 -0.003 0.000 0.265 501 D C 0.625 176.891 176.300 -0.057 0.000 1.250 501 D CA -0.388 53.560 54.000 -0.086 0.000 1.046 501 D CB 0.464 41.199 40.800 -0.107 0.000 1.095 501 D HN 0.410 nan 8.370 nan 0.000 0.555 502 Q N -0.769 119.005 119.800 -0.044 0.000 2.197 502 Q HA -0.175 4.164 4.340 -0.003 0.000 0.207 502 Q C 1.535 177.516 176.000 -0.032 0.000 0.984 502 Q CA 1.383 57.167 55.803 -0.032 0.000 0.869 502 Q CB -0.190 28.534 28.738 -0.024 0.000 0.906 502 Q HN 0.463 nan 8.270 nan 0.000 0.426 503 K N -0.927 119.450 120.400 -0.037 0.000 2.486 503 K HA 0.035 4.353 4.320 -0.003 0.000 0.194 503 K C 1.026 177.604 176.600 -0.036 0.000 1.033 503 K CA 0.560 56.827 56.287 -0.034 0.000 1.004 503 K CB 0.396 32.875 32.500 -0.034 0.000 0.798 503 K HN 0.368 nan 8.250 nan 0.000 0.495 504 G N 1.855 110.628 108.800 -0.044 0.000 2.175 504 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.244 504 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.244 504 G C -0.520 174.346 174.900 -0.057 0.000 0.982 504 G CA -0.072 45.001 45.100 -0.045 0.000 0.641 504 G HN 0.262 nan 8.290 nan 0.000 0.527 505 D N 0.089 120.448 120.400 -0.068 0.000 2.253 505 D HA 0.500 5.138 4.640 -0.003 0.000 0.249 505 D C 0.780 177.008 176.300 -0.121 0.000 1.049 505 D CA -0.451 53.501 54.000 -0.079 0.000 0.929 505 D CB 1.801 42.559 40.800 -0.069 0.000 1.176 505 D HN 0.095 nan 8.370 nan 0.000 0.437 506 V N 1.702 121.532 119.914 -0.139 0.000 2.529 506 V HA -0.019 4.099 4.120 -0.003 0.000 0.292 506 V C 1.362 177.310 176.094 -0.243 0.000 1.028 506 V CA 0.570 62.736 62.300 -0.223 0.000 1.074 506 V CB 1.056 32.716 31.823 -0.271 0.000 0.958 506 V HN 0.575 nan 8.190 nan 0.000 0.481 507 Q N 3.695 123.305 119.800 -0.318 0.000 2.511 507 Q HA 0.193 4.531 4.340 -0.003 0.000 0.236 507 Q C -0.580 175.075 176.000 -0.574 0.000 0.893 507 Q CA 0.347 55.862 55.803 -0.479 0.000 0.947 507 Q CB 0.701 29.077 28.738 -0.603 0.000 1.110 507 Q HN 0.707 nan 8.270 nan 0.000 0.591 508 Y N -1.443 118.780 120.300 -0.128 0.000 2.609 508 Y HA 0.472 5.021 4.550 -0.002 0.000 0.342 508 Y C -1.160 174.596 175.900 -0.240 0.000 1.058 508 Y CA -1.407 56.658 58.100 -0.058 0.000 1.055 508 Y CB 1.342 39.819 38.460 0.028 0.000 1.292 508 Y HN -0.076 nan 8.280 nan 0.000 0.476 509 F N 1.568 121.652 119.950 0.223 0.000 2.480 509 F HA 0.637 5.162 4.527 -0.003 0.000 0.329 509 F C -0.319 175.547 175.800 0.110 0.000 1.091 509 F CA -0.721 57.351 58.000 0.120 0.000 0.972 509 F CB 1.256 40.305 39.000 0.082 0.000 1.150 509 F HN 0.099 nan 8.300 nan 0.000 0.467 510 I N 1.950 122.666 120.570 0.243 0.000 2.404 510 I HA 0.575 4.743 4.170 -0.003 0.000 0.293 510 I C 0.123 176.325 176.117 0.142 0.000 0.992 510 I CA -0.473 60.925 61.300 0.164 0.000 1.149 510 I CB 1.650 39.693 38.000 0.072 0.000 1.315 510 I HN 0.681 nan 8.210 nan 0.000 0.446 511 G N 5.519 114.438 108.800 0.199 0.000 2.609 511 G HA2 0.639 4.597 3.960 -0.003 0.000 0.308 511 G HA3 0.639 4.597 3.960 -0.003 0.000 0.308 511 G C -1.264 173.820 174.900 0.307 0.000 1.369 511 G CA -0.338 44.896 45.100 0.223 0.000 0.958 511 G HN 0.325 nan 8.290 nan 0.000 0.499 512 V N 2.025 122.071 119.914 0.221 0.000 2.495 512 V HA 0.496 4.614 4.120 -0.003 0.000 0.298 512 V C -0.606 175.713 176.094 0.375 0.000 1.031 512 V CA -0.830 61.652 62.300 0.303 0.000 0.871 512 V CB 1.737 33.679 31.823 0.197 0.000 0.988 512 V HN 0.762 nan 8.190 nan 0.000 0.432 513 Q N 3.501 123.548 119.800 0.412 0.000 2.331 513 Q HA 0.639 4.977 4.340 -0.003 0.000 0.267 513 Q C -0.868 175.300 176.000 0.281 0.000 1.006 513 Q CA -0.157 55.889 55.803 0.405 0.000 0.818 513 Q CB 2.584 31.586 28.738 0.439 0.000 1.276 513 Q HN 0.731 nan 8.270 nan 0.000 0.450 514 L N 3.981 125.352 121.223 0.247 0.000 2.295 514 L HA 0.453 4.791 4.340 -0.003 0.000 0.281 514 L C -0.997 175.991 176.870 0.197 0.000 1.018 514 L CA -0.655 54.291 54.840 0.178 0.000 0.841 514 L CB 0.680 42.822 42.059 0.138 0.000 1.218 514 L HN 0.731 nan 8.230 nan 0.000 0.424 515 D N 3.607 124.098 120.400 0.153 0.000 2.225 515 D HA 0.621 5.259 4.640 -0.003 0.000 0.249 515 D C -0.138 176.257 176.300 0.157 0.000 1.052 515 D CA -0.254 53.855 54.000 0.183 0.000 0.909 515 D CB 2.516 43.279 40.800 -0.062 0.000 1.186 515 D HN 0.592 nan 8.370 nan 0.000 0.431 516 G N -0.637 108.307 108.800 0.241 0.000 2.663 516 G HA2 0.387 4.345 3.960 -0.003 0.000 0.299 516 G HA3 0.387 4.345 3.960 -0.003 0.000 0.299 516 G C 0.317 175.369 174.900 0.253 0.000 1.372 516 G CA -0.148 45.064 45.100 0.186 0.000 0.781 516 G HN 0.468 nan 8.290 nan 0.000 0.491 517 T N -2.390 112.276 114.554 0.186 0.000 3.037 517 T HA 0.352 4.701 4.350 -0.003 0.000 0.251 517 T C 0.289 175.145 174.700 0.260 0.000 1.079 517 T CA 0.536 62.767 62.100 0.219 0.000 1.067 517 T CB 0.353 69.296 68.868 0.125 0.000 0.948 517 T HN 0.307 nan 8.240 nan 0.000 0.496 518 E N 0.833 121.072 120.200 0.065 0.000 2.343 518 E HA 0.255 4.603 4.350 -0.003 0.000 0.270 518 E C -1.446 174.728 176.600 -0.710 0.000 0.895 518 E CA -0.788 55.446 56.400 -0.277 0.000 0.767 518 E CB 1.763 31.372 29.700 -0.153 0.000 1.248 518 E HN 0.506 nan 8.360 nan 0.000 0.440 519 H N 1.092 119.265 119.070 -1.496 0.000 3.082 519 H HA 0.191 4.745 4.556 -0.003 0.000 0.275 519 H C 0.223 175.221 175.328 -0.550 0.000 1.032 519 H CA -0.541 54.722 56.048 -1.308 0.000 1.477 519 H CB 0.269 29.155 29.762 -1.459 0.000 1.520 519 H HN 0.191 nan 8.280 nan 0.000 0.521 520 V N 3.989 123.854 119.914 -0.082 0.000 2.785 520 V HA 0.560 4.679 4.120 -0.003 0.000 0.300 520 V C 0.026 176.157 176.094 0.061 0.000 1.062 520 V CA -0.860 61.430 62.300 -0.016 0.000 1.029 520 V CB 1.648 33.459 31.823 -0.019 0.000 1.024 520 V HN 0.727 nan 8.190 nan 0.000 0.477 521 R N 1.252 121.748 120.500 -0.007 0.000 2.855 521 R HA 0.491 4.830 4.340 -0.003 0.000 0.266 521 R C -0.413 175.879 176.300 -0.014 0.000 1.034 521 R CA -0.417 55.674 56.100 -0.015 0.000 0.944 521 R CB 0.887 31.142 30.300 -0.076 0.000 1.219 521 R HN 1.012 nan 8.270 nan 0.000 0.474 522 D N 0.314 120.707 120.400 -0.011 0.000 3.452 522 D HA -0.322 4.316 4.640 -0.003 0.000 0.164 522 D C 1.179 177.475 176.300 -0.006 0.000 1.074 522 D CA 2.007 56.000 54.000 -0.011 0.000 1.069 522 D CB -0.997 39.791 40.800 -0.020 0.000 0.527 522 D HN 0.570 nan 8.370 nan 0.000 0.558 523 A N 0.601 123.416 122.820 -0.009 0.000 1.908 523 A HA 0.034 4.352 4.320 -0.003 0.000 0.218 523 A C 2.315 179.897 177.584 -0.004 0.000 1.181 523 A CA 4.077 56.111 52.037 -0.007 0.000 0.627 523 A CB -0.935 18.060 19.000 -0.008 0.000 0.818 523 A HN 0.782 nan 8.150 nan 0.000 0.445 524 A N -0.579 122.238 122.820 -0.006 0.000 1.933 524 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 524 A C 2.039 179.625 177.584 0.003 0.000 1.175 524 A CA 1.785 53.820 52.037 -0.003 0.000 0.628 524 A CB -0.476 18.519 19.000 -0.007 0.000 0.814 524 A HN 0.713 nan 8.150 nan 0.000 0.444 525 E N -0.300 119.904 120.200 0.006 0.000 2.047 525 E HA -0.211 4.138 4.350 -0.003 0.000 0.191 525 E C 2.280 178.886 176.600 0.010 0.000 0.987 525 E CA 1.000 57.410 56.400 0.016 0.000 0.799 525 E CB -0.191 29.526 29.700 0.028 0.000 0.752 525 E HN 0.576 nan 8.360 nan 0.000 0.449 526 R N 0.529 121.032 120.500 0.005 0.000 2.091 526 R HA -0.185 4.153 4.340 -0.003 0.000 0.238 526 R C 2.078 178.374 176.300 -0.006 0.000 1.136 526 R CA 1.953 58.052 56.100 -0.001 0.000 0.959 526 R CB -0.049 30.249 30.300 -0.003 0.000 0.856 526 R HN 0.258 nan 8.270 nan 0.000 0.437 527 E N -1.159 119.039 120.200 -0.004 0.000 2.072 527 E HA -0.116 4.233 4.350 -0.003 0.000 0.191 527 E C 1.898 178.496 176.600 -0.004 0.000 0.985 527 E CA 1.042 57.440 56.400 -0.005 0.000 0.801 527 E CB -0.174 29.525 29.700 -0.001 0.000 0.750 527 E HN 0.574 nan 8.360 nan 0.000 0.452 528 G N 0.888 109.690 108.800 0.004 0.000 2.418 528 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.217 528 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.217 528 G C 1.738 176.637 174.900 -0.001 0.000 1.158 528 G CA 0.737 45.844 45.100 0.013 0.000 0.771 528 G HN 0.121 nan 8.290 nan 0.000 0.545 529 V N 0.897 120.805 119.914 -0.010 0.000 2.343 529 V HA -0.213 3.905 4.120 -0.003 0.000 0.247 529 V C 2.880 178.926 176.094 -0.080 0.000 1.051 529 V CA 2.106 64.382 62.300 -0.040 0.000 1.036 529 V CB -0.398 31.410 31.823 -0.026 0.000 0.654 529 V HN 0.369 nan 8.190 nan 0.000 0.451 530 M N -1.007 118.560 119.600 -0.055 0.000 2.117 530 M HA -0.154 4.324 4.480 -0.003 0.000 0.262 530 M C 2.140 178.402 176.300 -0.064 0.000 1.065 530 M CA 1.867 57.130 55.300 -0.061 0.000 1.114 530 M CB -0.372 32.205 32.600 -0.038 0.000 1.361 530 M HN 0.268 nan 8.290 nan 0.000 0.408 531 L N 0.268 121.466 121.223 -0.041 0.000 2.017 531 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 531 L C 2.451 179.297 176.870 -0.040 0.000 1.073 531 L CA 1.314 56.138 54.840 -0.028 0.000 0.745 531 L CB -0.744 41.314 42.059 -0.003 0.000 0.894 531 L HN 0.423 nan 8.230 nan 0.000 0.432 532 I N -2.900 117.641 120.570 -0.049 0.000 2.546 532 I HA -0.214 3.955 4.170 -0.003 0.000 0.255 532 I C 2.285 178.310 176.117 -0.154 0.000 1.163 532 I CA 1.290 62.560 61.300 -0.050 0.000 1.457 532 I CB -0.425 37.578 38.000 0.006 0.000 1.092 532 I HN 0.153 nan 8.210 nan 0.000 0.434 533 K N 1.439 121.678 120.400 -0.268 0.000 2.097 533 K HA -0.169 4.149 4.320 -0.003 0.000 0.205 533 K C 2.163 178.665 176.600 -0.163 0.000 1.050 533 K CA 1.427 57.500 56.287 -0.357 0.000 0.938 533 K CB -0.100 32.189 32.500 -0.351 0.000 0.718 533 K HN 0.138 nan 8.250 nan 0.000 0.442 534 K N 0.949 121.282 120.400 -0.111 0.000 2.057 534 K HA -0.079 4.240 4.320 -0.003 0.000 0.206 534 K C 1.842 178.401 176.600 -0.068 0.000 1.050 534 K CA 1.843 58.086 56.287 -0.073 0.000 0.935 534 K CB -0.555 31.913 32.500 -0.053 0.000 0.715 534 K HN -0.040 nan 8.250 nan 0.000 0.439 535 T N 0.486 115.002 114.554 -0.062 0.000 2.720 535 T HA -0.126 4.223 4.350 -0.003 0.000 0.268 535 T C 1.800 176.434 174.700 -0.110 0.000 1.037 535 T CA 1.527 63.585 62.100 -0.069 0.000 1.144 535 T CB -0.549 68.305 68.868 -0.024 0.000 0.864 535 T HN 0.396 nan 8.240 nan 0.000 0.444 536 A N 1.697 124.478 122.820 -0.066 0.000 1.908 536 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 536 A C 2.311 179.854 177.584 -0.068 0.000 1.181 536 A CA 1.341 53.354 52.037 -0.039 0.000 0.627 536 A CB -0.401 18.668 19.000 0.114 0.000 0.818 536 A HN 0.335 nan 8.150 nan 0.000 0.445 537 E N 0.502 120.665 120.200 -0.060 0.000 2.077 537 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 537 E C 1.722 178.274 176.600 -0.080 0.000 0.989 537 E CA 1.189 57.554 56.400 -0.057 0.000 0.800 537 E CB -0.475 29.196 29.700 -0.048 0.000 0.746 537 E HN 0.589 nan 8.360 nan 0.000 0.452 538 N N 0.787 119.428 118.700 -0.099 0.000 2.120 538 N HA -0.094 4.644 4.740 -0.003 0.000 0.188 538 N C 2.083 177.493 175.510 -0.166 0.000 1.024 538 N CA 0.738 53.720 53.050 -0.112 0.000 0.852 538 N CB -0.287 38.137 38.487 -0.105 0.000 1.003 538 N HN 0.222 nan 8.380 nan 0.000 0.424 539 I N 0.942 121.360 120.570 -0.255 0.000 2.315 539 I HA -0.211 3.957 4.170 -0.003 0.000 0.248 539 I C 2.203 178.194 176.117 -0.210 0.000 1.117 539 I CA 1.011 62.092 61.300 -0.364 0.000 1.404 539 I CB -0.250 37.395 38.000 -0.593 0.000 1.071 539 I HN 0.119 nan 8.210 nan 0.000 0.419 540 D N 1.080 121.400 120.400 -0.134 0.000 2.104 540 D HA -0.229 4.410 4.640 -0.003 0.000 0.194 540 D C 1.911 178.175 176.300 -0.060 0.000 0.994 540 D CA 1.471 55.429 54.000 -0.071 0.000 0.830 540 D CB 0.106 40.880 40.800 -0.044 0.000 0.959 540 D HN 0.266 nan 8.370 nan 0.000 0.452 541 E N 0.529 120.689 120.200 -0.067 0.000 2.077 541 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 541 E C 2.104 178.672 176.600 -0.054 0.000 0.989 541 E CA 0.949 57.319 56.400 -0.050 0.000 0.800 541 E CB -0.479 29.194 29.700 -0.046 0.000 0.746 541 E HN 0.387 nan 8.360 nan 0.000 0.452 542 A N 1.341 124.111 122.820 -0.083 0.000 1.930 542 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 542 A C 2.354 179.884 177.584 -0.089 0.000 1.175 542 A CA 1.762 53.748 52.037 -0.085 0.000 0.627 542 A CB -0.428 18.503 19.000 -0.114 0.000 0.815 542 A HN 0.245 nan 8.150 nan 0.000 0.443 543 A N -0.628 122.130 122.820 -0.103 0.000 2.121 543 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 543 A C 1.900 179.488 177.584 0.006 0.000 1.154 543 A CA 1.761 53.747 52.037 -0.086 0.000 0.679 543 A CB -0.300 18.646 19.000 -0.090 0.000 0.795 543 A HN 0.395 nan 8.150 nan 0.000 0.458 544 K N 0.224 120.629 120.400 0.008 0.000 2.280 544 K HA -0.069 4.250 4.320 -0.003 0.000 0.202 544 K C 1.058 177.676 176.600 0.030 0.000 1.047 544 K CA 1.125 57.430 56.287 0.030 0.000 0.942 544 K CB 0.102 32.608 32.500 0.009 0.000 0.739 544 K HN 0.391 nan 8.250 nan 0.000 0.457 545 E N -0.078 120.130 120.200 0.014 0.000 2.481 545 E HA 0.030 4.378 4.350 -0.003 0.000 0.198 545 E C -0.289 176.330 176.600 0.032 0.000 1.027 545 E CA -0.233 56.179 56.400 0.020 0.000 0.900 545 E CB -0.017 29.688 29.700 0.009 0.000 0.993 545 E HN 0.090 nan 8.360 nan 0.000 0.482 546 L N 1.945 123.189 121.223 0.035 0.000 2.462 546 L HA 0.108 4.447 4.340 -0.003 0.000 0.272 546 L C -0.086 176.851 176.870 0.111 0.000 1.166 546 L CA 0.276 55.153 54.840 0.061 0.000 0.880 546 L CB 0.149 42.228 42.059 0.034 0.000 1.142 546 L HN -0.065 nan 8.230 nan 0.000 0.473 547 I N 5.675 126.317 120.570 0.119 0.000 2.371 547 I HA 0.197 4.365 4.170 -0.003 0.000 0.290 547 I C 0.280 176.495 176.117 0.163 0.000 1.028 547 I CA -0.391 60.976 61.300 0.111 0.000 1.345 547 I CB 0.718 38.778 38.000 0.100 0.000 1.407 547 I HN 0.616 nan 8.210 nan 0.000 0.501 548 K N 6.683 127.128 120.400 0.075 0.000 2.253 548 K HA 0.364 4.682 4.320 -0.003 0.000 0.277 548 K C -1.211 175.340 176.600 -0.081 0.000 1.053 548 K CA -0.434 55.842 56.287 -0.019 0.000 0.892 548 K CB 1.152 33.431 32.500 -0.368 0.000 1.102 548 K HN 0.709 nan 8.250 nan 0.000 0.469 549 C N 5.163 124.522 119.300 0.099 0.000 2.345 549 C HA 0.614 5.072 4.460 -0.003 0.000 0.323 549 C C -0.834 174.213 174.990 0.096 0.000 1.276 549 C CA -0.473 58.569 59.018 0.040 0.000 1.543 549 C CB 0.451 28.287 27.740 0.161 0.000 2.211 549 C HN 0.624 nan 8.230 nan 0.000 0.493 550 V N 6.734 126.569 119.914 -0.132 0.000 2.459 550 V HA 0.524 4.642 4.120 -0.003 0.000 0.295 550 V C -0.237 175.949 176.094 0.153 0.000 1.029 550 V CA -0.414 61.905 62.300 0.032 0.000 0.874 550 V CB 1.771 33.502 31.823 -0.153 0.000 0.985 550 V HN 0.729 nan 8.190 nan 0.000 0.438 551 V N 5.908 125.964 119.914 0.236 0.000 2.384 551 V HA 0.652 4.770 4.120 -0.003 0.000 0.287 551 V C -0.110 176.057 176.094 0.121 0.000 1.020 551 V CA -0.441 61.958 62.300 0.164 0.000 0.850 551 V CB 1.577 33.485 31.823 0.141 0.000 0.987 551 V HN 0.761 nan 8.190 nan 0.000 0.436 552 V N 1.944 121.867 119.914 0.014 0.000 3.102 552 V HA 1.166 5.284 4.120 -0.003 0.000 0.312 552 V C 0.002 175.709 176.094 -0.646 0.000 1.135 552 V CA -0.085 62.068 62.300 -0.245 0.000 1.022 552 V CB 1.699 33.454 31.823 -0.113 0.000 1.056 552 V HN 1.435 nan 8.190 nan 0.000 0.436 553 G N 0.732 108.722 108.800 -1.349 0.000 2.352 553 G HA2 0.333 4.292 3.960 -0.003 0.000 0.302 553 G HA3 0.333 4.292 3.960 -0.003 0.000 0.302 553 G C -1.708 172.836 174.900 -0.594 0.000 1.370 553 G CA -0.624 43.676 45.100 -1.334 0.000 0.918 553 G HN 0.932 nan 8.290 nan 0.000 0.610 554 D N -0.114 120.333 120.400 0.079 0.000 2.390 554 D HA 0.440 5.078 4.640 -0.003 0.000 0.236 554 D C 1.357 177.791 176.300 0.224 0.000 1.189 554 D CA 1.312 55.561 54.000 0.415 0.000 0.887 554 D CB 0.548 41.631 40.800 0.472 0.000 1.198 554 D HN 0.778 nan 8.370 nan 0.000 0.444 555 G N -0.157 108.802 108.800 0.265 0.000 2.414 555 G HA2 0.337 4.295 3.960 -0.003 0.000 0.236 555 G HA3 0.337 4.295 3.960 -0.003 0.000 0.236 555 G C 0.734 175.698 174.900 0.107 0.000 1.293 555 G CA 0.179 45.406 45.100 0.211 0.000 0.869 555 G HN 0.937 nan 8.290 nan 0.000 0.556 556 A N 0.155 122.987 122.820 0.020 0.000 2.979 556 A HA -0.216 4.102 4.320 -0.003 0.000 0.260 556 A C 1.884 179.404 177.584 -0.107 0.000 1.282 556 A CA 2.125 54.022 52.037 -0.234 0.000 0.971 556 A CB -2.218 16.501 19.000 -0.469 0.000 1.124 556 A HN 2.221 nan 8.150 nan 0.000 0.826 557 V N -3.755 116.148 119.914 -0.017 0.000 3.041 557 V HA 0.479 4.597 4.120 -0.003 0.000 0.260 557 V C 1.880 177.954 176.094 -0.034 0.000 1.105 557 V CA 1.563 63.856 62.300 -0.012 0.000 1.125 557 V CB -0.265 31.569 31.823 0.017 0.000 0.730 557 V HN 2.507 nan 8.190 nan 0.000 0.479 558 G N 0.012 108.797 108.800 -0.026 0.000 2.145 558 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.145 558 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.145 558 G C 0.522 175.410 174.900 -0.021 0.000 1.017 558 G CA 0.227 45.319 45.100 -0.014 0.000 0.682 558 G HN 0.461 nan 8.290 nan 0.000 0.504 559 K N -0.199 120.191 120.400 -0.017 0.000 2.009 559 K HA -0.075 4.243 4.320 -0.003 0.000 0.210 559 K C 2.533 179.117 176.600 -0.027 0.000 1.049 559 K CA 1.946 58.222 56.287 -0.018 0.000 0.929 559 K CB -0.318 32.176 32.500 -0.010 0.000 0.714 559 K HN 0.291 nan 8.250 nan 0.000 0.440 560 T N 0.951 115.497 114.554 -0.012 0.000 2.746 560 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 560 T C 2.158 176.782 174.700 -0.126 0.000 1.039 560 T CA 1.140 63.215 62.100 -0.042 0.000 1.142 560 T CB -0.394 68.494 68.868 0.033 0.000 0.866 560 T HN 0.298 nan 8.240 nan 0.000 0.444 561 C N 1.620 120.848 119.300 -0.121 0.000 2.425 561 C HA -0.002 4.457 4.460 -0.003 0.000 0.277 561 C C 2.602 177.520 174.990 -0.120 0.000 1.280 561 C CA 0.685 59.570 59.018 -0.221 0.000 1.744 561 C CB -1.418 26.157 27.740 -0.276 0.000 1.989 561 C HN 0.689 nan 8.230 nan 0.000 0.491 562 L N -0.627 120.571 121.223 -0.042 0.000 2.217 562 L HA 0.050 4.388 4.340 -0.003 0.000 0.211 562 L C 2.049 178.939 176.870 0.032 0.000 1.107 562 L CA 1.809 56.674 54.840 0.042 0.000 0.783 562 L CB -1.022 41.073 42.059 0.061 0.000 0.919 562 L HN 0.209 nan 8.230 nan 0.000 0.442 563 L N -0.390 120.746 121.223 -0.145 0.000 2.072 563 L HA -0.079 4.259 4.340 -0.003 0.000 0.205 563 L C 2.635 179.223 176.870 -0.470 0.000 1.079 563 L CA 1.180 55.767 54.840 -0.421 0.000 0.752 563 L CB -0.466 41.047 42.059 -0.909 0.000 0.906 563 L HN 0.249 nan 8.230 nan 0.000 0.436 564 I N -0.930 119.419 120.570 -0.369 0.000 2.252 564 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 564 I C 2.845 178.916 176.117 -0.078 0.000 1.102 564 I CA 1.299 62.501 61.300 -0.163 0.000 1.385 564 I CB -0.260 37.672 38.000 -0.113 0.000 1.064 564 I HN 0.213 nan 8.210 nan 0.000 0.414 565 S N 0.113 115.788 115.700 -0.042 0.000 2.368 565 S HA -0.263 4.205 4.470 -0.003 0.000 0.225 565 S C 2.187 176.836 174.600 0.081 0.000 1.030 565 S CA 1.391 59.624 58.200 0.055 0.000 0.999 565 S CB -0.412 62.869 63.200 0.136 0.000 0.844 565 S HN 0.482 nan 8.310 nan 0.000 0.459 566 Y N 2.428 122.685 120.300 -0.071 0.000 2.242 566 Y HA -0.079 4.469 4.550 -0.003 0.000 0.291 566 Y C 2.689 178.504 175.900 -0.142 0.000 1.137 566 Y CA 2.119 60.153 58.100 -0.111 0.000 1.181 566 Y CB -0.870 37.419 38.460 -0.286 0.000 0.989 566 Y HN 0.501 nan 8.280 nan 0.000 0.527 567 T N -4.589 109.851 114.554 -0.191 0.000 3.057 567 T HA 0.014 4.362 4.350 -0.003 0.000 0.254 567 T C 1.371 175.988 174.700 -0.138 0.000 1.094 567 T CA 1.063 63.027 62.100 -0.226 0.000 1.088 567 T CB -0.509 68.313 68.868 -0.077 0.000 0.934 567 T HN 0.424 nan 8.240 nan 0.000 0.497 568 T N -1.891 112.613 114.554 -0.083 0.000 3.016 568 T HA 0.225 4.573 4.350 -0.003 0.000 0.271 568 T C 0.665 175.346 174.700 -0.032 0.000 0.968 568 T CA -0.053 62.017 62.100 -0.050 0.000 0.891 568 T CB -0.183 68.673 68.868 -0.020 0.000 1.149 568 T HN 0.205 nan 8.240 nan 0.000 0.524 569 N N 1.274 119.960 118.700 -0.022 0.000 2.713 569 N HA -0.132 4.606 4.740 -0.003 0.000 0.251 569 N C 0.149 175.686 175.510 0.044 0.000 1.117 569 N CA 1.004 54.063 53.050 0.015 0.000 0.770 569 N CB -1.551 36.935 38.487 -0.002 0.000 1.137 569 N HN 0.940 nan 8.380 nan 0.000 0.566 570 A N -0.475 122.371 122.820 0.045 0.000 2.269 570 A HA 0.785 5.104 4.320 -0.003 0.000 0.327 570 A C -0.529 177.136 177.584 0.136 0.000 1.112 570 A CA -0.478 51.603 52.037 0.073 0.000 0.865 570 A CB 0.904 19.926 19.000 0.037 0.000 1.227 570 A HN 0.146 nan 8.150 nan 0.000 0.498 571 F N 0.997 120.953 119.950 0.009 0.000 2.493 571 F HA 0.607 5.133 4.527 -0.003 0.000 0.329 571 F C -2.159 173.652 175.800 0.019 0.000 1.126 571 F CA -1.935 56.074 58.000 0.014 0.000 0.937 571 F CB 1.571 40.578 39.000 0.011 0.000 1.146 571 F HN 0.383 nan 8.300 nan 0.000 0.442 572 P HA 0.334 nan 4.420 nan 0.000 0.272 572 P C 0.085 177.353 177.300 -0.055 0.000 1.230 572 P CA -0.269 62.697 63.100 -0.223 0.000 0.788 572 P CB 0.962 32.483 31.700 -0.298 0.000 0.949 573 G N -0.059 108.760 108.800 0.032 0.000 3.199 573 G HA2 0.379 4.337 3.960 -0.003 0.000 0.184 573 G HA3 0.379 4.337 3.960 -0.003 0.000 0.184 573 G C 0.056 175.009 174.900 0.088 0.000 1.974 573 G CA 0.177 45.334 45.100 0.096 0.000 0.885 573 G HN 0.754 nan 8.290 nan 0.000 0.575 574 E N -0.629 119.616 120.200 0.074 0.000 2.608 574 E HA 0.117 4.465 4.350 -0.003 0.000 0.259 574 E C -0.299 176.371 176.600 0.116 0.000 0.951 574 E CA -0.406 56.047 56.400 0.088 0.000 0.945 574 E CB -0.495 29.235 29.700 0.050 0.000 0.916 574 E HN 0.496 nan 8.360 nan 0.000 0.477 575 Y N 2.134 122.447 120.300 0.022 0.000 2.650 575 Y HA 0.348 4.896 4.550 -0.003 0.000 0.331 575 Y C -0.010 175.898 175.900 0.014 0.000 1.165 575 Y CA -0.417 57.693 58.100 0.016 0.000 1.473 575 Y CB 0.144 38.624 38.460 0.032 0.000 1.224 575 Y HN 0.511 nan 8.280 nan 0.000 0.533 576 I N 9.604 129.953 120.570 -0.368 0.000 2.468 576 I HA 0.289 4.458 4.170 -0.003 0.000 0.284 576 I C -2.287 173.516 176.117 -0.523 0.000 1.038 576 I CA -2.115 58.919 61.300 -0.442 0.000 1.083 576 I CB 1.680 39.574 38.000 -0.178 0.000 1.223 576 I HN 0.532 nan 8.210 nan 0.000 0.443 577 P HA 0.119 nan 4.420 nan 0.000 0.268 577 P C -0.350 176.854 177.300 -0.161 0.000 1.205 577 P CA 0.020 62.926 63.100 -0.322 0.000 0.771 577 P CB 0.466 32.054 31.700 -0.186 0.000 0.858 578 T N 1.340 115.827 114.554 -0.113 0.000 2.909 578 T HA 0.233 4.581 4.350 -0.003 0.000 0.289 578 T C 1.288 175.783 174.700 -0.342 0.000 1.005 578 T CA -0.542 61.469 62.100 -0.148 0.000 1.084 578 T CB 1.042 69.864 68.868 -0.077 0.000 0.975 578 T HN -0.006 nan 8.240 nan 0.000 0.509 579 V N 0.795 120.509 119.914 -0.333 0.000 2.906 579 V HA 0.427 4.545 4.120 -0.003 0.000 0.221 579 V C -0.293 175.457 176.094 -0.573 0.000 1.147 579 V CA 0.522 62.492 62.300 -0.549 0.000 1.235 579 V CB -0.116 31.577 31.823 -0.217 0.000 1.000 579 V HN 0.747 nan 8.190 nan 0.000 0.510 580 F N -0.430 119.472 119.950 -0.080 0.000 2.576 580 F HA 0.702 5.227 4.527 -0.003 0.000 0.313 580 F C -0.552 175.226 175.800 -0.037 0.000 1.078 580 F CA -0.545 57.446 58.000 -0.016 0.000 0.921 580 F CB 2.135 41.153 39.000 0.029 0.000 1.232 580 F HN 0.104 nan 8.300 nan 0.000 0.459 581 D N 0.590 121.090 120.400 0.168 0.000 2.615 581 D HA 0.355 4.994 4.640 -0.003 0.000 0.267 581 D C -1.717 174.529 176.300 -0.090 0.000 1.236 581 D CA -0.522 53.467 54.000 -0.017 0.000 0.839 581 D CB 2.126 42.896 40.800 -0.050 0.000 1.380 581 D HN 0.486 nan 8.370 nan 0.000 0.433 582 N N 0.512 119.004 118.700 -0.347 0.000 2.262 582 N HA 0.445 5.183 4.740 -0.003 0.000 0.295 582 N C -1.395 173.752 175.510 -0.605 0.000 1.161 582 N CA -0.304 52.506 53.050 -0.400 0.000 0.767 582 N CB 2.002 40.161 38.487 -0.546 0.000 1.499 582 N HN 0.298 nan 8.380 nan 0.000 0.476 583 Y N -0.318 119.872 120.300 -0.183 0.000 2.581 583 Y HA 0.403 4.951 4.550 -0.003 0.000 0.345 583 Y C 0.082 175.909 175.900 -0.123 0.000 1.036 583 Y CA -0.731 57.288 58.100 -0.134 0.000 1.042 583 Y CB 1.983 40.394 38.460 -0.083 0.000 1.289 583 Y HN 0.448 nan 8.280 nan 0.000 0.471 584 S N 0.758 116.482 115.700 0.040 0.000 2.536 584 S HA 0.979 5.448 4.470 -0.003 0.000 0.287 584 S C -1.232 173.381 174.600 0.022 0.000 1.101 584 S CA -0.686 57.534 58.200 0.033 0.000 0.950 584 S CB 1.979 65.168 63.200 -0.018 0.000 1.056 584 S HN 1.066 nan 8.310 nan 0.000 0.481 585 A N 2.245 125.103 122.820 0.063 0.000 2.449 585 A HA 0.777 5.095 4.320 -0.003 0.000 0.302 585 A C -1.241 176.389 177.584 0.077 0.000 1.048 585 A CA -0.949 51.101 52.037 0.022 0.000 0.708 585 A CB 1.164 20.197 19.000 0.055 0.000 1.274 585 A HN 0.759 nan 8.150 nan 0.000 0.410 586 N N 1.178 119.904 118.700 0.043 0.000 2.469 586 N HA 0.489 5.227 4.740 -0.003 0.000 0.253 586 N C -1.109 174.435 175.510 0.056 0.000 0.970 586 N CA -0.126 52.967 53.050 0.070 0.000 0.940 586 N CB 1.777 40.304 38.487 0.068 0.000 1.128 586 N HN 0.329 nan 8.380 nan 0.000 0.503 587 V N 3.101 123.068 119.914 0.089 0.000 2.495 587 V HA 0.387 4.505 4.120 -0.003 0.000 0.298 587 V C 0.266 176.412 176.094 0.087 0.000 1.031 587 V CA -0.824 61.539 62.300 0.106 0.000 0.871 587 V CB 1.869 33.794 31.823 0.171 0.000 0.988 587 V HN 0.495 nan 8.190 nan 0.000 0.432 588 M N 4.765 124.410 119.600 0.074 0.000 2.184 588 M HA 0.395 4.874 4.480 -0.003 0.000 0.351 588 M C -0.645 175.695 176.300 0.067 0.000 1.395 588 M CA 0.031 55.368 55.300 0.062 0.000 1.117 588 M CB 0.873 33.503 32.600 0.049 0.000 1.708 588 M HN 0.387 nan 8.290 nan 0.000 0.468 589 V N 3.911 123.861 119.914 0.060 0.000 2.482 589 V HA 0.239 4.358 4.120 -0.003 0.000 0.295 589 V C -0.273 175.848 176.094 0.044 0.000 1.026 589 V CA -0.732 61.602 62.300 0.057 0.000 0.856 589 V CB 1.714 33.574 31.823 0.062 0.000 1.001 589 V HN 0.879 nan 8.190 nan 0.000 0.424 590 D N 4.218 124.641 120.400 0.039 0.000 2.708 590 D HA -0.191 4.448 4.640 -0.003 0.000 0.236 590 D C 1.357 177.675 176.300 0.030 0.000 1.146 590 D CA 1.998 56.017 54.000 0.032 0.000 0.662 590 D CB -1.055 39.763 40.800 0.029 0.000 1.059 590 D HN 1.479 nan 8.370 nan 0.000 0.428 591 G N -1.002 107.817 108.800 0.031 0.000 2.179 591 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.260 591 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.260 591 G C 0.247 175.165 174.900 0.029 0.000 0.977 591 G CA 0.719 45.836 45.100 0.028 0.000 0.641 591 G HN 0.496 nan 8.290 nan 0.000 0.533 592 K N 0.856 121.276 120.400 0.033 0.000 2.371 592 K HA 0.516 4.835 4.320 -0.003 0.000 0.251 592 K C -2.789 173.835 176.600 0.041 0.000 0.934 592 K CA -2.000 54.307 56.287 0.034 0.000 0.798 592 K CB 3.239 35.757 32.500 0.031 0.000 1.204 592 K HN 0.024 nan 8.250 nan 0.000 0.427 593 P HA 0.205 nan 4.420 nan 0.000 0.282 593 P C -0.762 176.571 177.300 0.054 0.000 1.249 593 P CA -0.459 62.671 63.100 0.050 0.000 0.806 593 P CB 1.122 32.852 31.700 0.049 0.000 0.984 594 V N 3.309 123.263 119.914 0.067 0.000 2.638 594 V HA 0.280 4.399 4.120 -0.003 0.000 0.306 594 V C 0.014 176.161 176.094 0.088 0.000 1.052 594 V CA -0.727 61.616 62.300 0.072 0.000 0.885 594 V CB 1.760 33.631 31.823 0.079 0.000 0.999 594 V HN 0.456 nan 8.190 nan 0.000 0.424 595 N N 3.605 122.354 118.700 0.081 0.000 2.419 595 N HA 0.560 5.298 4.740 -0.003 0.000 0.264 595 N C -0.984 174.601 175.510 0.125 0.000 1.031 595 N CA -0.449 52.663 53.050 0.103 0.000 0.951 595 N CB 1.488 40.007 38.487 0.054 0.000 1.101 595 N HN 0.499 nan 8.380 nan 0.000 0.488 596 L N 2.150 123.466 121.223 0.156 0.000 2.325 596 L HA 0.660 4.998 4.340 -0.003 0.000 0.281 596 L C -0.064 176.932 176.870 0.210 0.000 1.004 596 L CA -0.421 54.528 54.840 0.183 0.000 0.823 596 L CB 1.151 43.323 42.059 0.188 0.000 1.236 596 L HN 0.521 nan 8.230 nan 0.000 0.415 597 G N 5.621 114.592 108.800 0.285 0.000 2.379 597 G HA2 0.616 4.574 3.960 -0.003 0.000 0.327 597 G HA3 0.616 4.574 3.960 -0.003 0.000 0.327 597 G C -1.394 173.773 174.900 0.445 0.000 1.145 597 G CA -0.526 44.758 45.100 0.307 0.000 0.905 597 G HN 0.575 nan 8.290 nan 0.000 0.466 598 L N 2.126 123.515 121.223 0.277 0.000 2.343 598 L HA 0.382 4.721 4.340 -0.003 0.000 0.278 598 L C -0.488 176.594 176.870 0.353 0.000 0.996 598 L CA -0.696 54.370 54.840 0.377 0.000 0.831 598 L CB 1.747 43.963 42.059 0.261 0.000 1.232 598 L HN 0.470 nan 8.230 nan 0.000 0.413 599 W N 2.980 124.386 121.300 0.176 0.000 2.308 599 W HA 0.184 4.843 4.660 -0.002 0.000 0.311 599 W C -0.122 176.535 176.519 0.230 0.000 1.088 599 W CA -0.386 57.078 57.345 0.199 0.000 1.309 599 W CB 1.761 31.327 29.460 0.177 0.000 1.229 599 W HN 0.441 nan 8.180 nan 0.000 0.427 600 D N 2.551 123.184 120.400 0.389 0.000 2.210 600 D HA 0.303 4.941 4.640 -0.003 0.000 0.249 600 D C 0.070 176.531 176.300 0.269 0.000 1.062 600 D CA 0.380 54.560 54.000 0.300 0.000 0.891 600 D CB 1.524 42.514 40.800 0.316 0.000 1.186 600 D HN 0.265 nan 8.370 nan 0.000 0.432 601 T N -0.506 114.142 114.554 0.157 0.000 2.887 601 T HA 0.786 5.134 4.350 -0.003 0.000 0.292 601 T C -0.525 174.110 174.700 -0.109 0.000 1.087 601 T CA -1.024 61.087 62.100 0.018 0.000 1.009 601 T CB 1.233 70.197 68.868 0.160 0.000 1.203 601 T HN 0.348 nan 8.240 nan 0.000 0.518 602 A N 0.158 122.815 122.820 -0.272 0.000 2.328 602 A HA 0.661 4.980 4.320 -0.003 0.000 0.284 602 A C 1.425 179.037 177.584 0.047 0.000 1.160 602 A CA -0.200 51.686 52.037 -0.251 0.000 0.818 602 A CB 0.075 18.607 19.000 -0.780 0.000 1.087 602 A HN 1.247 nan 8.150 nan 0.000 0.504 603 G N 1.618 110.496 108.800 0.131 0.000 2.511 603 G HA2 0.132 4.090 3.960 -0.003 0.000 0.217 603 G HA3 0.132 4.090 3.960 -0.003 0.000 0.217 603 G C 0.672 175.813 174.900 0.402 0.000 1.133 603 G CA 0.114 45.398 45.100 0.306 0.000 0.792 603 G HN 0.644 nan 8.290 nan 0.000 0.539 604 L N 1.147 122.583 121.223 0.354 0.000 2.578 604 L HA 0.081 4.419 4.340 -0.003 0.000 0.279 604 L C 1.764 178.806 176.870 0.286 0.000 1.227 604 L CA 0.327 55.380 54.840 0.355 0.000 0.900 604 L CB 0.739 43.108 42.059 0.517 0.000 1.144 604 L HN 0.368 nan 8.230 nan 0.000 0.496 605 E N 1.739 122.025 120.200 0.143 0.000 2.153 605 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 605 E C 0.750 177.360 176.600 0.016 0.000 0.988 605 E CA 1.396 57.825 56.400 0.048 0.000 0.811 605 E CB 0.215 29.902 29.700 -0.022 0.000 0.746 605 E HN 0.813 nan 8.360 nan 0.000 0.466 606 D N -0.497 119.880 120.400 -0.038 0.000 2.392 606 D HA -0.117 4.522 4.640 -0.003 0.000 0.228 606 D C 0.332 176.478 176.300 -0.258 0.000 1.003 606 D CA 0.646 54.550 54.000 -0.160 0.000 0.917 606 D CB 0.028 40.690 40.800 -0.230 0.000 0.890 606 D HN 0.387 nan 8.370 nan 0.000 0.532 607 Y N 0.347 120.657 120.300 0.017 0.000 2.468 607 Y HA 0.059 4.607 4.550 -0.003 0.000 0.268 607 Y C 1.536 177.447 175.900 0.018 0.000 1.177 607 Y CA -0.288 57.815 58.100 0.004 0.000 1.265 607 Y CB 0.334 38.778 38.460 -0.026 0.000 1.103 607 Y HN -0.182 nan 8.280 nan 0.000 0.522 608 D N 0.380 120.853 120.400 0.121 0.000 2.182 608 D HA -0.160 4.478 4.640 -0.003 0.000 0.201 608 D C 1.854 178.198 176.300 0.074 0.000 0.986 608 D CA 1.304 55.355 54.000 0.085 0.000 0.847 608 D CB 0.003 40.815 40.800 0.020 0.000 0.942 608 D HN 0.347 nan 8.370 nan 0.000 0.467 609 R N -0.574 119.965 120.500 0.065 0.000 2.193 609 R HA 0.038 4.376 4.340 -0.003 0.000 0.213 609 R C 1.740 178.090 176.300 0.085 0.000 1.055 609 R CA 0.200 56.339 56.100 0.064 0.000 0.995 609 R CB 0.078 30.406 30.300 0.046 0.000 0.893 609 R HN 0.121 nan 8.270 nan 0.000 0.459 610 L N 0.283 121.584 121.223 0.129 0.000 2.316 610 L HA 0.111 4.449 4.340 -0.003 0.000 0.207 610 L C 2.277 179.287 176.870 0.233 0.000 1.070 610 L CA 1.145 56.106 54.840 0.203 0.000 0.820 610 L CB -0.263 41.968 42.059 0.286 0.000 0.992 610 L HN -0.083 nan 8.230 nan 0.000 0.466 611 R N 0.083 120.659 120.500 0.126 0.000 2.119 611 R HA -0.168 4.170 4.340 -0.003 0.000 0.246 611 R C -0.789 175.349 176.300 -0.271 0.000 1.146 611 R CA 2.021 58.155 56.100 0.057 0.000 0.962 611 R CB -1.171 29.179 30.300 0.084 0.000 0.863 611 R HN 0.284 nan 8.270 nan 0.000 0.442 612 P HA -0.065 nan 4.420 nan 0.000 0.234 612 P C 0.658 177.662 177.300 -0.493 0.000 1.167 612 P CA 0.842 63.289 63.100 -1.088 0.000 0.763 612 P CB -0.031 31.156 31.700 -0.854 0.000 0.835 613 L N -0.498 120.621 121.223 -0.174 0.000 2.265 613 L HA -0.155 4.183 4.340 -0.003 0.000 0.215 613 L C 2.164 178.973 176.870 -0.101 0.000 1.117 613 L CA 1.785 56.571 54.840 -0.091 0.000 0.782 613 L CB -0.930 41.095 42.059 -0.058 0.000 0.914 613 L HN 0.160 nan 8.230 nan 0.000 0.441 614 S N -2.123 113.537 115.700 -0.067 0.000 2.558 614 S HA -0.045 4.423 4.470 -0.003 0.000 0.217 614 S C 1.688 176.343 174.600 0.093 0.000 0.975 614 S CA 0.010 58.239 58.200 0.048 0.000 0.912 614 S CB -0.226 63.181 63.200 0.344 0.000 0.776 614 S HN 0.308 nan 8.310 nan 0.000 0.526 615 Y N 1.909 122.207 120.300 -0.003 0.000 2.365 615 Y HA 0.362 4.910 4.550 -0.003 0.000 0.293 615 Y C -1.843 174.044 175.900 -0.022 0.000 1.119 615 Y CA -2.050 56.085 58.100 0.059 0.000 1.203 615 Y CB -2.093 36.457 38.460 0.150 0.000 1.026 615 Y HN 0.219 nan 8.280 nan 0.000 0.549 616 P HA -0.013 nan 4.420 nan 0.000 0.266 616 P C -0.034 177.212 177.300 -0.089 0.000 1.195 616 P CA 1.061 64.172 63.100 0.019 0.000 0.768 616 P CB 0.235 31.926 31.700 -0.015 0.000 0.838 617 Q N -1.709 118.048 119.800 -0.073 0.000 2.481 617 Q HA -0.177 4.161 4.340 -0.003 0.000 0.258 617 Q C -0.361 175.533 176.000 -0.176 0.000 0.961 617 Q CA 0.754 56.486 55.803 -0.117 0.000 1.121 617 Q CB -2.605 26.039 28.738 -0.156 0.000 1.503 617 Q HN 0.499 nan 8.270 nan 0.000 0.544 618 T N 0.792 115.226 114.554 -0.200 0.000 2.916 618 T HA 0.036 4.384 4.350 -0.003 0.000 0.303 618 T C 0.999 175.565 174.700 -0.223 0.000 1.025 618 T CA -0.121 61.771 62.100 -0.346 0.000 1.142 618 T CB 0.654 69.148 68.868 -0.624 0.000 0.947 618 T HN 0.099 nan 8.240 nan 0.000 0.544 619 D N 0.961 121.236 120.400 -0.208 0.000 2.277 619 D HA 0.143 4.781 4.640 -0.003 0.000 0.209 619 D C 0.469 176.721 176.300 -0.080 0.000 0.970 619 D CA 0.645 54.587 54.000 -0.097 0.000 0.874 619 D CB 0.575 41.346 40.800 -0.048 0.000 0.982 619 D HN 0.288 nan 8.370 nan 0.000 0.504 620 V N 0.199 120.017 119.914 -0.160 0.000 3.000 620 V HA 0.363 4.481 4.120 -0.003 0.000 0.300 620 V C -1.922 174.049 176.094 -0.205 0.000 1.251 620 V CA -0.795 61.458 62.300 -0.077 0.000 0.972 620 V CB 2.006 33.827 31.823 -0.004 0.000 1.065 620 V HN -0.192 nan 8.190 nan 0.000 0.431 621 F N 5.438 125.388 119.950 0.000 0.000 2.450 621 F HA 0.674 5.199 4.527 -0.003 0.000 0.332 621 F C 0.091 175.893 175.800 0.003 0.000 1.093 621 F CA -0.643 57.355 58.000 -0.003 0.000 1.003 621 F CB 1.904 40.888 39.000 -0.027 0.000 1.151 621 F HN 0.275 nan 8.300 nan 0.000 0.474 622 L N 5.068 126.400 121.223 0.181 0.000 2.280 622 L HA 0.484 4.823 4.340 -0.003 0.000 0.287 622 L C -0.592 176.338 176.870 0.099 0.000 1.023 622 L CA -0.439 54.453 54.840 0.086 0.000 0.819 622 L CB 1.146 43.203 42.059 -0.002 0.000 1.212 622 L HN 0.497 nan 8.230 nan 0.000 0.420 623 I N 2.727 123.353 120.570 0.093 0.000 2.315 623 I HA 0.273 4.441 4.170 -0.003 0.000 0.291 623 I C -0.310 175.846 176.117 0.065 0.000 1.006 623 I CA -0.228 61.104 61.300 0.055 0.000 1.265 623 I CB 1.363 39.439 38.000 0.126 0.000 1.387 623 I HN 0.605 nan 8.210 nan 0.000 0.475 624 C N 6.734 126.016 119.300 -0.029 0.000 2.411 624 C HA 0.748 5.206 4.460 -0.003 0.000 0.330 624 C C -0.228 174.833 174.990 0.117 0.000 1.224 624 C CA -0.598 58.415 59.018 -0.008 0.000 1.770 624 C CB 0.713 28.396 27.740 -0.095 0.000 2.297 624 C HN 0.674 nan 8.230 nan 0.000 0.507 625 F N 0.189 120.161 119.950 0.037 0.000 2.626 625 F HA 0.729 5.254 4.527 -0.003 0.000 0.311 625 F C -0.350 175.483 175.800 0.055 0.000 1.088 625 F CA -0.861 57.189 58.000 0.083 0.000 0.949 625 F CB 0.957 40.075 39.000 0.196 0.000 1.322 625 F HN 0.413 nan 8.300 nan 0.000 0.461 626 S N 2.066 117.801 115.700 0.059 0.000 2.513 626 S HA 0.365 4.833 4.470 -0.003 0.000 0.276 626 S C 0.783 175.381 174.600 -0.003 0.000 1.254 626 S CA -0.686 57.472 58.200 -0.070 0.000 1.053 626 S CB 0.472 63.679 63.200 0.011 0.000 0.958 626 S HN 0.811 nan 8.310 nan 0.000 0.491 627 L N 4.442 125.573 121.223 -0.153 0.000 2.450 627 L HA -0.028 4.310 4.340 -0.003 0.000 0.224 627 L C 1.491 178.362 176.870 0.001 0.000 1.149 627 L CA 0.658 55.474 54.840 -0.040 0.000 0.816 627 L CB -0.299 41.709 42.059 -0.085 0.000 0.932 627 L HN 0.776 nan 8.230 nan 0.000 0.449 628 V N -5.780 114.133 119.914 -0.001 0.000 3.214 628 V HA 0.254 4.373 4.120 -0.003 0.000 0.330 628 V C 0.460 176.564 176.094 0.017 0.000 1.403 628 V CA -0.298 62.002 62.300 0.000 0.000 1.143 628 V CB 0.453 32.269 31.823 -0.010 0.000 1.098 628 V HN 0.168 nan 8.190 nan 0.000 0.463 629 S N 1.158 116.886 115.700 0.047 0.000 2.664 629 S HA 0.578 5.046 4.470 -0.003 0.000 0.262 629 S C -1.867 172.756 174.600 0.040 0.000 1.229 629 S CA -0.942 57.287 58.200 0.049 0.000 1.151 629 S CB 1.861 65.100 63.200 0.066 0.000 1.054 629 S HN 0.209 nan 8.310 nan 0.000 0.483 630 P HA -0.048 nan 4.420 nan 0.000 0.218 630 P C 1.470 178.605 177.300 -0.274 0.000 1.148 630 P CA 1.243 64.251 63.100 -0.153 0.000 0.822 630 P CB 0.136 31.794 31.700 -0.070 0.000 0.784 631 A N 0.243 122.998 122.820 -0.108 0.000 1.908 631 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 631 A C 2.405 179.763 177.584 -0.377 0.000 1.181 631 A CA 2.478 54.394 52.037 -0.203 0.000 0.627 631 A CB -1.659 17.290 19.000 -0.085 0.000 0.818 631 A HN 0.355 nan 8.150 nan 0.000 0.445 632 S N -1.377 114.289 115.700 -0.056 0.000 2.402 632 S HA -0.147 4.321 4.470 -0.003 0.000 0.229 632 S C 1.814 176.526 174.600 0.186 0.000 1.021 632 S CA 1.359 59.654 58.200 0.159 0.000 0.974 632 S CB -0.657 62.705 63.200 0.270 0.000 0.800 632 S HN 0.504 nan 8.310 nan 0.000 0.484 633 F N 3.450 123.305 119.950 -0.157 0.000 2.113 633 F HA -0.042 4.484 4.527 -0.002 0.000 0.297 633 F C 2.521 178.125 175.800 -0.327 0.000 1.103 633 F CA 1.719 59.440 58.000 -0.465 0.000 1.248 633 F CB -0.710 37.906 39.000 -0.641 0.000 0.999 633 F HN 0.222 nan 8.300 nan 0.000 0.475 634 H N -1.023 117.920 119.070 -0.211 0.000 2.421 634 H HA -0.127 4.427 4.556 -0.003 0.000 0.298 634 H C 2.090 177.351 175.328 -0.112 0.000 1.087 634 H CA 1.903 57.794 56.048 -0.261 0.000 1.330 634 H CB -1.217 28.444 29.762 -0.168 0.000 1.388 634 H HN 0.560 nan 8.280 nan 0.000 0.526 635 H N -0.423 118.709 119.070 0.104 0.000 2.491 635 H HA -0.041 4.514 4.556 -0.003 0.000 0.290 635 H C 2.268 177.697 175.328 0.169 0.000 1.050 635 H CA 0.334 56.446 56.048 0.107 0.000 1.309 635 H CB 0.453 30.330 29.762 0.191 0.000 1.392 635 H HN 0.034 nan 8.280 nan 0.000 0.554 636 V N 0.917 120.991 119.914 0.266 0.000 2.287 636 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 636 V C 2.498 178.674 176.094 0.137 0.000 1.053 636 V CA 2.056 64.497 62.300 0.235 0.000 1.027 636 V CB -0.329 31.469 31.823 -0.042 0.000 0.646 636 V HN 0.286 nan 8.190 nan 0.000 0.447 637 R N 0.467 120.960 120.500 -0.011 0.000 2.093 637 R HA 0.088 4.426 4.340 -0.003 0.000 0.224 637 R C 2.037 178.380 176.300 0.071 0.000 1.101 637 R CA 1.612 57.726 56.100 0.025 0.000 0.979 637 R CB -0.751 29.495 30.300 -0.090 0.000 0.877 637 R HN 0.450 nan 8.270 nan 0.000 0.441 638 A N -0.208 122.636 122.820 0.039 0.000 1.975 638 A HA 0.036 4.354 4.320 -0.003 0.000 0.215 638 A C 1.948 179.483 177.584 -0.081 0.000 1.170 638 A CA 1.138 53.173 52.037 -0.002 0.000 0.656 638 A CB -0.128 18.891 19.000 0.031 0.000 0.821 638 A HN 0.268 nan 8.150 nan 0.000 0.449 639 K N -2.186 118.131 120.400 -0.139 0.000 2.418 639 K HA 0.045 4.364 4.320 -0.003 0.000 0.208 639 K C 1.728 178.135 176.600 -0.321 0.000 1.261 639 K CA 0.222 56.285 56.287 -0.373 0.000 0.874 639 K CB -0.134 31.922 32.500 -0.740 0.000 1.451 639 K HN 0.477 nan 8.250 nan 0.000 0.466 640 W N 0.600 121.949 121.300 0.082 0.000 2.407 640 W HA -0.152 4.507 4.660 -0.002 0.000 0.305 640 W C 2.195 178.749 176.519 0.058 0.000 1.196 640 W CA 0.828 58.221 57.345 0.080 0.000 1.311 640 W CB -0.598 28.928 29.460 0.111 0.000 1.135 640 W HN 0.238 nan 8.180 nan 0.000 0.514 641 Y N 1.913 122.306 120.300 0.155 0.000 2.097 641 Y HA -0.161 4.388 4.550 -0.002 0.000 0.282 641 Y C -0.809 175.089 175.900 -0.003 0.000 1.152 641 Y CA 1.317 59.441 58.100 0.039 0.000 1.136 641 Y CB -2.002 36.466 38.460 0.014 0.000 0.975 641 Y HN -0.191 nan 8.280 nan 0.000 0.498 642 P HA -0.174 nan 4.420 nan 0.000 0.217 642 P C 1.412 178.625 177.300 -0.146 0.000 1.150 642 P CA 2.392 65.305 63.100 -0.311 0.000 0.832 642 P CB -0.112 31.467 31.700 -0.201 0.000 0.787 643 E N -0.343 119.831 120.200 -0.043 0.000 2.047 643 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 643 E C 1.813 178.511 176.600 0.163 0.000 0.987 643 E CA 1.134 57.602 56.400 0.113 0.000 0.799 643 E CB -0.412 29.382 29.700 0.155 0.000 0.752 643 E HN -0.090 nan 8.360 nan 0.000 0.449 644 V N 1.403 121.279 119.914 -0.064 0.000 2.295 644 V HA -0.230 3.889 4.120 -0.003 0.000 0.246 644 V C 2.530 178.470 176.094 -0.257 0.000 1.049 644 V CA 1.764 63.807 62.300 -0.429 0.000 1.024 644 V CB -0.520 30.857 31.823 -0.743 0.000 0.648 644 V HN 0.260 nan 8.190 nan 0.000 0.447 645 R N -0.860 119.523 120.500 -0.195 0.000 2.148 645 R HA -0.108 4.230 4.340 -0.003 0.000 0.227 645 R C 2.206 178.454 176.300 -0.086 0.000 1.103 645 R CA 1.096 57.100 56.100 -0.159 0.000 0.983 645 R CB -0.936 29.192 30.300 -0.287 0.000 0.874 645 R HN 0.698 nan 8.270 nan 0.000 0.451 646 H N -0.142 118.837 119.070 -0.152 0.000 2.387 646 H HA -0.127 4.426 4.556 -0.004 0.000 0.299 646 H C 1.225 176.417 175.328 -0.226 0.000 1.099 646 H CA 1.509 57.439 56.048 -0.198 0.000 1.315 646 H CB 0.329 29.947 29.762 -0.241 0.000 1.380 646 H HN 0.326 nan 8.280 nan 0.000 0.513 647 H N -1.536 117.518 119.070 -0.027 0.000 2.516 647 H HA 0.129 4.684 4.556 -0.002 0.000 0.284 647 H C 0.474 175.804 175.328 0.004 0.000 0.999 647 H CA 0.554 56.605 56.048 0.004 0.000 1.303 647 H CB 0.497 30.424 29.762 0.275 0.000 1.452 647 H HN 0.206 nan 8.280 nan 0.000 0.530 648 C N 2.586 121.938 119.300 0.087 0.000 3.328 648 C HA 0.214 4.673 4.460 -0.003 0.000 0.230 648 C C -1.458 173.546 174.990 0.023 0.000 1.232 648 C CA -1.118 57.950 59.018 0.084 0.000 1.431 648 C CB 1.123 28.984 27.740 0.201 0.000 1.818 648 C HN 0.253 nan 8.230 nan 0.000 0.484 649 P HA -0.073 nan 4.420 nan 0.000 0.220 649 P C 0.596 177.910 177.300 0.023 0.000 1.148 649 P CA 1.551 64.645 63.100 -0.010 0.000 0.803 649 P CB 0.137 31.823 31.700 -0.023 0.000 0.782 650 N N -2.669 116.056 118.700 0.041 0.000 2.184 650 N HA 0.056 4.794 4.740 -0.003 0.000 0.206 650 N C -0.270 175.284 175.510 0.073 0.000 1.151 650 N CA 0.037 53.116 53.050 0.049 0.000 0.878 650 N CB 0.183 38.691 38.487 0.035 0.000 1.014 650 N HN -0.057 nan 8.380 nan 0.000 0.512 651 T N 2.778 117.398 114.554 0.110 0.000 2.832 651 T HA 0.218 4.566 4.350 -0.003 0.000 0.296 651 T C -2.434 172.368 174.700 0.170 0.000 0.968 651 T CA -1.093 61.100 62.100 0.155 0.000 1.107 651 T CB 1.161 70.196 68.868 0.278 0.000 0.916 651 T HN -0.069 nan 8.240 nan 0.000 0.517 652 P HA 0.263 nan 4.420 nan 0.000 0.268 652 P C -0.623 176.780 177.300 0.171 0.000 1.205 652 P CA -0.095 63.076 63.100 0.119 0.000 0.771 652 P CB 0.375 32.123 31.700 0.080 0.000 0.858 653 I N 3.415 124.070 120.570 0.142 0.000 2.433 653 I HA 0.380 4.548 4.170 -0.003 0.000 0.292 653 I C 0.167 176.345 176.117 0.101 0.000 1.001 653 I CA -0.738 60.654 61.300 0.153 0.000 1.119 653 I CB 1.399 39.475 38.000 0.127 0.000 1.289 653 I HN 0.109 nan 8.210 nan 0.000 0.438 654 I N 6.403 127.028 120.570 0.092 0.000 2.354 654 I HA 0.259 4.428 4.170 -0.003 0.000 0.292 654 I C -0.613 175.551 176.117 0.077 0.000 0.989 654 I CA -0.804 60.529 61.300 0.056 0.000 1.188 654 I CB 1.852 39.850 38.000 -0.003 0.000 1.342 654 I HN 0.324 nan 8.210 nan 0.000 0.457 655 L N 8.663 129.961 121.223 0.125 0.000 2.265 655 L HA 0.439 4.777 4.340 -0.003 0.000 0.288 655 L C -0.607 176.370 176.870 0.179 0.000 1.058 655 L CA -0.044 54.930 54.840 0.223 0.000 0.809 655 L CB 1.199 43.456 42.059 0.331 0.000 1.179 655 L HN 0.292 nan 8.230 nan 0.000 0.429 656 V N 5.051 125.023 119.914 0.097 0.000 2.378 656 V HA 0.607 4.726 4.120 -0.003 0.000 0.288 656 V C 0.607 176.523 176.094 -0.296 0.000 1.016 656 V CA -0.511 61.710 62.300 -0.133 0.000 0.840 656 V CB 1.281 32.993 31.823 -0.186 0.000 0.994 656 V HN 0.900 nan 8.190 nan 0.000 0.431 657 G N 3.011 111.522 108.800 -0.481 0.000 2.320 657 G HA2 0.564 4.523 3.960 -0.003 0.000 0.300 657 G HA3 0.564 4.523 3.960 -0.003 0.000 0.300 657 G C 0.149 174.724 174.900 -0.542 0.000 1.126 657 G CA -0.048 44.502 45.100 -0.917 0.000 0.896 657 G HN 0.758 nan 8.290 nan 0.000 0.436 658 T N -0.705 113.546 114.554 -0.505 0.000 2.937 658 T HA 0.512 4.861 4.350 -0.003 0.000 0.283 658 T C 0.370 174.960 174.700 -0.183 0.000 1.012 658 T CA -0.770 61.171 62.100 -0.264 0.000 0.997 658 T CB 1.288 70.043 68.868 -0.189 0.000 1.136 658 T HN 0.650 nan 8.240 nan 0.000 0.551 659 K N -0.120 120.221 120.400 -0.099 0.000 3.117 659 K HA -0.153 4.165 4.320 -0.003 0.000 0.269 659 K C 0.728 177.286 176.600 -0.071 0.000 1.098 659 K CA 0.467 56.718 56.287 -0.062 0.000 0.785 659 K CB -1.729 30.742 32.500 -0.049 0.000 1.242 659 K HN 0.540 nan 8.250 nan 0.000 0.491 660 L N 1.941 123.118 121.223 -0.078 0.000 2.127 660 L HA -0.206 4.132 4.340 -0.003 0.000 0.211 660 L C 2.221 179.063 176.870 -0.047 0.000 1.089 660 L CA 2.558 57.360 54.840 -0.063 0.000 0.757 660 L CB -0.301 41.721 42.059 -0.062 0.000 0.899 660 L HN 0.428 nan 8.230 nan 0.000 0.434 661 D N -0.804 119.565 120.400 -0.051 0.000 2.263 661 D HA -0.250 4.388 4.640 -0.003 0.000 0.208 661 D C 1.940 178.211 176.300 -0.048 0.000 0.971 661 D CA 1.371 55.340 54.000 -0.052 0.000 0.867 661 D CB -0.388 40.370 40.800 -0.070 0.000 0.929 661 D HN 0.497 nan 8.370 nan 0.000 0.492 662 L N -0.072 121.123 121.223 -0.045 0.000 2.492 662 L HA 0.106 4.444 4.340 -0.003 0.000 0.223 662 L C 2.819 179.672 176.870 -0.028 0.000 1.132 662 L CA -0.031 54.786 54.840 -0.037 0.000 0.850 662 L CB -0.281 41.758 42.059 -0.034 0.000 0.966 662 L HN -0.052 nan 8.230 nan 0.000 0.454 663 R N 1.410 121.894 120.500 -0.027 0.000 2.096 663 R HA -0.194 4.144 4.340 -0.003 0.000 0.235 663 R C 1.265 177.556 176.300 -0.015 0.000 1.127 663 R CA 2.017 58.106 56.100 -0.018 0.000 0.968 663 R CB 0.003 30.296 30.300 -0.012 0.000 0.861 663 R HN 0.489 nan 8.270 nan 0.000 0.440 664 D N -1.250 119.139 120.400 -0.017 0.000 2.368 664 D HA -0.007 4.631 4.640 -0.003 0.000 0.218 664 D C -0.586 175.704 176.300 -0.018 0.000 1.112 664 D CA -0.374 53.617 54.000 -0.015 0.000 0.834 664 D CB 0.059 40.850 40.800 -0.016 0.000 0.953 664 D HN 0.112 nan 8.370 nan 0.000 0.505 665 D N 0.840 121.228 120.400 -0.021 0.000 2.343 665 D HA 0.051 4.689 4.640 -0.003 0.000 0.255 665 D C 1.263 177.554 176.300 -0.016 0.000 1.187 665 D CA -0.225 53.762 54.000 -0.022 0.000 0.875 665 D CB 1.164 41.947 40.800 -0.027 0.000 1.136 665 D HN -0.058 nan 8.370 nan 0.000 0.469 666 K N 2.832 123.223 120.400 -0.015 0.000 2.032 666 K HA -0.200 4.118 4.320 -0.003 0.000 0.209 666 K C 0.760 177.355 176.600 -0.009 0.000 1.048 666 K CA 1.526 57.806 56.287 -0.010 0.000 0.927 666 K CB 0.120 32.615 32.500 -0.010 0.000 0.712 666 K HN 0.512 nan 8.250 nan 0.000 0.441 667 D N -0.219 120.175 120.400 -0.010 0.000 2.117 667 D HA -0.115 4.523 4.640 -0.003 0.000 0.197 667 D C 1.820 178.117 176.300 -0.006 0.000 0.987 667 D CA 1.426 55.422 54.000 -0.007 0.000 0.829 667 D CB -0.420 40.376 40.800 -0.008 0.000 0.961 667 D HN 0.278 nan 8.370 nan 0.000 0.460 668 T N 0.855 115.403 114.554 -0.009 0.000 2.777 668 T HA -0.042 4.306 4.350 -0.003 0.000 0.266 668 T C 2.226 176.923 174.700 -0.005 0.000 1.040 668 T CA 0.504 62.599 62.100 -0.008 0.000 1.141 668 T CB -0.152 68.709 68.868 -0.013 0.000 0.868 668 T HN 0.156 nan 8.240 nan 0.000 0.444 669 I N 0.965 121.531 120.570 -0.006 0.000 2.226 669 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 669 I C 2.736 178.852 176.117 -0.001 0.000 1.100 669 I CA 1.383 62.681 61.300 -0.004 0.000 1.374 669 I CB -0.335 37.662 38.000 -0.005 0.000 1.057 669 I HN 0.340 nan 8.210 nan 0.000 0.413 670 E N 1.276 121.475 120.200 -0.001 0.000 2.072 670 E HA -0.288 4.061 4.350 -0.003 0.000 0.191 670 E C 2.128 178.730 176.600 0.004 0.000 0.985 670 E CA 1.307 57.708 56.400 0.001 0.000 0.801 670 E CB 0.117 29.817 29.700 0.001 0.000 0.750 670 E HN 0.106 nan 8.360 nan 0.000 0.452 671 K N 0.562 120.964 120.400 0.004 0.000 2.057 671 K HA -0.067 4.251 4.320 -0.003 0.000 0.207 671 K C 2.053 178.659 176.600 0.009 0.000 1.049 671 K CA 1.033 57.324 56.287 0.007 0.000 0.931 671 K CB -0.310 32.194 32.500 0.006 0.000 0.714 671 K HN 0.181 nan 8.250 nan 0.000 0.440 672 L N 0.238 121.465 121.223 0.007 0.000 2.083 672 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 672 L C 2.245 179.122 176.870 0.011 0.000 1.083 672 L CA 1.232 56.078 54.840 0.010 0.000 0.752 672 L CB -0.382 41.680 42.059 0.006 0.000 0.899 672 L HN 0.126 nan 8.230 nan 0.000 0.433 673 K N 0.857 121.262 120.400 0.008 0.000 2.057 673 K HA -0.210 4.108 4.320 -0.003 0.000 0.207 673 K C 1.811 178.417 176.600 0.011 0.000 1.049 673 K CA 1.589 57.881 56.287 0.009 0.000 0.931 673 K CB -0.112 32.392 32.500 0.006 0.000 0.714 673 K HN 0.290 nan 8.250 nan 0.000 0.440 674 E N 0.122 120.328 120.200 0.010 0.000 2.160 674 E HA -0.161 4.187 4.350 -0.003 0.000 0.195 674 E C 1.437 178.046 176.600 0.015 0.000 0.991 674 E CA 1.283 57.691 56.400 0.012 0.000 0.810 674 E CB -0.009 29.698 29.700 0.011 0.000 0.742 674 E HN 0.303 nan 8.360 nan 0.000 0.466 675 K N 0.392 120.802 120.400 0.017 0.000 2.487 675 K HA 0.044 4.362 4.320 -0.003 0.000 0.192 675 K C -0.110 176.504 176.600 0.023 0.000 1.027 675 K CA 0.168 56.468 56.287 0.021 0.000 1.054 675 K CB 0.247 32.762 32.500 0.024 0.000 0.824 675 K HN -0.020 nan 8.250 nan 0.000 0.510 676 K N 0.460 120.871 120.400 0.019 0.000 3.192 676 K HA -0.182 4.136 4.320 -0.003 0.000 0.278 676 K C -0.645 175.970 176.600 0.024 0.000 1.164 676 K CA 0.493 56.792 56.287 0.020 0.000 0.816 676 K CB -1.966 30.545 32.500 0.020 0.000 1.256 676 K HN 0.157 nan 8.250 nan 0.000 0.497 677 L N -0.496 120.740 121.223 0.022 0.000 2.283 677 L HA 0.623 4.962 4.340 -0.003 0.000 0.259 677 L C 0.542 177.421 176.870 0.014 0.000 1.027 677 L CA -0.928 53.927 54.840 0.025 0.000 0.828 677 L CB 2.200 44.275 42.059 0.028 0.000 1.380 677 L HN 0.206 nan 8.230 nan 0.000 0.425 678 T N -2.551 112.009 114.554 0.009 0.000 2.896 678 T HA 0.629 4.977 4.350 -0.003 0.000 0.297 678 T C -2.873 171.817 174.700 -0.016 0.000 1.108 678 T CA -1.975 60.124 62.100 -0.001 0.000 1.004 678 T CB 1.854 70.721 68.868 -0.001 0.000 1.159 678 T HN 0.170 nan 8.240 nan 0.000 0.499 679 P HA 0.355 nan 4.420 nan 0.000 0.271 679 P C -0.576 176.683 177.300 -0.069 0.000 1.233 679 P CA -0.564 62.516 63.100 -0.034 0.000 0.789 679 P CB 0.165 31.852 31.700 -0.021 0.000 0.951 680 I N 0.833 121.337 120.570 -0.111 0.000 2.471 680 I HA 0.111 4.279 4.170 -0.003 0.000 0.286 680 I C 1.245 177.296 176.117 -0.110 0.000 1.079 680 I CA 0.565 61.726 61.300 -0.231 0.000 1.398 680 I CB -0.066 37.697 38.000 -0.394 0.000 1.403 680 I HN 0.345 nan 8.210 nan 0.000 0.530 681 T N 2.592 117.085 114.554 -0.101 0.000 2.874 681 T HA 0.181 4.529 4.350 -0.003 0.000 0.281 681 T C 1.062 175.793 174.700 0.051 0.000 0.994 681 T CA -0.252 61.852 62.100 0.006 0.000 1.015 681 T CB 0.587 69.466 68.868 0.017 0.000 1.028 681 T HN 0.534 nan 8.240 nan 0.000 0.523 682 Y N 2.576 122.906 120.300 0.049 0.000 2.128 682 Y HA 0.031 4.579 4.550 -0.002 0.000 0.284 682 Y C -0.967 174.954 175.900 0.036 0.000 1.154 682 Y CA 1.577 59.761 58.100 0.139 0.000 1.149 682 Y CB -1.517 37.027 38.460 0.140 0.000 0.976 682 Y HN 0.524 nan 8.280 nan 0.000 0.505 683 P HA -0.171 nan 4.420 nan 0.000 0.218 683 P C 1.190 178.426 177.300 -0.107 0.000 1.149 683 P CA 2.090 65.216 63.100 0.043 0.000 0.817 683 P CB -0.095 31.652 31.700 0.079 0.000 0.785 684 Q N -0.920 118.810 119.800 -0.115 0.000 2.079 684 Q HA -0.077 4.261 4.340 -0.003 0.000 0.200 684 Q C 2.409 178.289 176.000 -0.200 0.000 0.974 684 Q CA 1.646 57.373 55.803 -0.127 0.000 0.840 684 Q CB -1.011 27.622 28.738 -0.175 0.000 0.898 684 Q HN 0.261 nan 8.270 nan 0.000 0.430 685 G N 1.084 109.618 108.800 -0.444 0.000 2.421 685 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.216 685 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.216 685 G C 1.380 175.534 174.900 -1.244 0.000 1.171 685 G CA 0.644 45.276 45.100 -0.779 0.000 0.775 685 G HN 0.240 nan 8.290 nan 0.000 0.543 686 L N 1.389 121.864 121.223 -1.245 0.000 2.042 686 L HA 0.070 4.409 4.340 -0.003 0.000 0.210 686 L C 3.075 179.739 176.870 -0.344 0.000 1.076 686 L CA 2.201 56.608 54.840 -0.721 0.000 0.749 686 L CB -0.617 41.208 42.059 -0.390 0.000 0.893 686 L HN 0.244 nan 8.230 nan 0.000 0.432 687 A N -1.037 121.636 122.820 -0.246 0.000 1.933 687 A HA -0.257 4.062 4.320 -0.003 0.000 0.218 687 A C 2.312 179.811 177.584 -0.142 0.000 1.175 687 A CA 2.091 54.047 52.037 -0.134 0.000 0.628 687 A CB -0.673 18.283 19.000 -0.073 0.000 0.814 687 A HN 0.549 nan 8.150 nan 0.000 0.444 688 M N 0.308 119.817 119.600 -0.152 0.000 2.117 688 M HA -0.009 4.469 4.480 -0.003 0.000 0.262 688 M C 2.128 178.302 176.300 -0.208 0.000 1.065 688 M CA 1.788 56.964 55.300 -0.206 0.000 1.114 688 M CB -0.609 31.830 32.600 -0.268 0.000 1.361 688 M HN 0.355 nan 8.290 nan 0.000 0.408 689 A N -0.028 122.679 122.820 -0.188 0.000 1.908 689 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 689 A C 2.280 179.793 177.584 -0.118 0.000 1.181 689 A CA 2.210 54.183 52.037 -0.106 0.000 0.627 689 A CB -0.898 18.090 19.000 -0.020 0.000 0.818 689 A HN 0.636 nan 8.150 nan 0.000 0.445 690 K N -0.259 120.072 120.400 -0.116 0.000 2.057 690 K HA -0.206 4.112 4.320 -0.003 0.000 0.207 690 K C 2.082 178.611 176.600 -0.118 0.000 1.049 690 K CA 1.647 57.880 56.287 -0.090 0.000 0.931 690 K CB -0.195 32.264 32.500 -0.068 0.000 0.714 690 K HN 0.631 nan 8.250 nan 0.000 0.440 691 E N 0.907 121.018 120.200 -0.150 0.000 2.085 691 E HA -0.195 4.154 4.350 -0.003 0.000 0.194 691 E C 1.750 178.188 176.600 -0.271 0.000 0.994 691 E CA 1.651 57.949 56.400 -0.169 0.000 0.801 691 E CB -0.192 29.406 29.700 -0.170 0.000 0.743 691 E HN 0.617 nan 8.360 nan 0.000 0.453 692 I N -3.566 116.754 120.570 -0.416 0.000 3.875 692 I HA 0.390 4.558 4.170 -0.003 0.000 0.329 692 I C 1.085 176.888 176.117 -0.524 0.000 1.295 692 I CA 0.431 61.208 61.300 -0.872 0.000 1.129 692 I CB 0.279 37.630 38.000 -1.082 0.000 1.008 692 I HN 0.165 nan 8.210 nan 0.000 0.413 693 G N 1.885 110.546 108.800 -0.232 0.000 2.198 693 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.260 693 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.260 693 G C 0.412 175.283 174.900 -0.048 0.000 1.025 693 G CA 0.143 45.190 45.100 -0.090 0.000 0.769 693 G HN 0.972 nan 8.290 nan 0.000 0.507 694 A N -0.588 122.193 122.820 -0.064 0.000 2.462 694 A HA 0.632 4.950 4.320 -0.003 0.000 0.243 694 A C 1.794 179.393 177.584 0.025 0.000 1.076 694 A CA 0.578 52.615 52.037 0.001 0.000 0.773 694 A CB 0.716 19.728 19.000 0.020 0.000 1.010 694 A HN 1.645 nan 8.150 nan 0.000 0.493 695 V N -1.530 118.409 119.914 0.041 0.000 2.871 695 V HA 0.189 4.307 4.120 -0.003 0.000 0.256 695 V C 0.424 176.545 176.094 0.046 0.000 1.082 695 V CA 1.002 63.327 62.300 0.041 0.000 1.105 695 V CB -0.858 30.989 31.823 0.041 0.000 0.713 695 V HN 0.626 nan 8.190 nan 0.000 0.473 696 K N -0.352 120.082 120.400 0.057 0.000 2.546 696 K HA 0.415 4.733 4.320 -0.003 0.000 0.264 696 K C -2.046 174.625 176.600 0.119 0.000 0.937 696 K CA -0.457 55.871 56.287 0.068 0.000 0.833 696 K CB 2.537 35.053 32.500 0.026 0.000 1.378 696 K HN 0.191 nan 8.250 nan 0.000 0.432 697 Y N 2.493 122.788 120.300 -0.008 0.000 2.335 697 Y HA 0.589 5.137 4.550 -0.003 0.000 0.338 697 Y C -1.252 174.639 175.900 -0.016 0.000 0.977 697 Y CA -0.848 57.236 58.100 -0.028 0.000 1.114 697 Y CB 0.840 39.242 38.460 -0.096 0.000 1.182 697 Y HN 0.477 nan 8.280 nan 0.000 0.463 698 L N 5.710 126.537 121.223 -0.661 0.000 2.422 698 L HA 0.553 4.892 4.340 -0.003 0.000 0.264 698 L C -0.966 175.506 176.870 -0.664 0.000 0.984 698 L CA -0.893 53.629 54.840 -0.530 0.000 0.819 698 L CB 2.675 44.560 42.059 -0.289 0.000 1.330 698 L HN 0.571 nan 8.230 nan 0.000 0.410 699 E N 1.347 121.283 120.200 -0.439 0.000 2.227 699 E HA 0.669 5.017 4.350 -0.003 0.000 0.268 699 E C -1.209 175.270 176.600 -0.201 0.000 0.907 699 E CA -0.665 55.543 56.400 -0.320 0.000 0.786 699 E CB 2.668 32.268 29.700 -0.166 0.000 1.191 699 E HN 0.696 nan 8.360 nan 0.000 0.411 700 C N -0.358 118.832 119.300 -0.183 0.000 3.318 700 C HA 0.796 5.254 4.460 -0.003 0.000 0.322 700 C C -0.735 174.202 174.990 -0.088 0.000 1.398 700 C CA -0.897 58.048 59.018 -0.122 0.000 1.339 700 C CB 1.347 29.007 27.740 -0.134 0.000 1.668 700 C HN 0.613 nan 8.230 nan 0.000 0.462 701 S N 0.038 115.712 115.700 -0.043 0.000 2.605 701 S HA 0.645 5.113 4.470 -0.003 0.000 0.308 701 S C 0.759 175.386 174.600 0.045 0.000 1.113 701 S CA 0.287 58.479 58.200 -0.013 0.000 1.049 701 S CB 1.405 64.589 63.200 -0.027 0.000 1.001 701 S HN 1.972 nan 8.310 nan 0.000 0.480 702 A N 4.642 127.526 122.820 0.107 0.000 1.972 702 A HA 0.016 4.334 4.320 -0.003 0.000 0.219 702 A C 1.847 179.600 177.584 0.282 0.000 1.169 702 A CA 1.360 53.528 52.037 0.219 0.000 0.635 702 A CB -0.617 18.554 19.000 0.286 0.000 0.810 702 A HN 0.837 nan 8.150 nan 0.000 0.446 703 L N 0.222 121.513 121.223 0.114 0.000 2.005 703 L HA -0.084 4.254 4.340 -0.003 0.000 0.207 703 L C 2.645 179.467 176.870 -0.080 0.000 1.072 703 L CA 2.940 57.662 54.840 -0.198 0.000 0.744 703 L CB -0.804 40.976 42.059 -0.466 0.000 0.895 703 L HN 0.510 nan 8.230 nan 0.000 0.433 704 T N -4.553 109.972 114.554 -0.048 0.000 3.057 704 T HA 0.029 4.377 4.350 -0.003 0.000 0.254 704 T C 1.041 175.749 174.700 0.013 0.000 1.094 704 T CA 0.560 62.644 62.100 -0.027 0.000 1.088 704 T CB -0.043 68.803 68.868 -0.036 0.000 0.934 704 T HN 0.564 nan 8.240 nan 0.000 0.497 705 Q N -0.623 119.202 119.800 0.041 0.000 2.324 705 Q HA -0.206 4.133 4.340 -0.003 0.000 0.200 705 Q C 0.409 176.433 176.000 0.041 0.000 0.645 705 Q CA 0.743 56.585 55.803 0.066 0.000 1.377 705 Q CB -1.639 27.149 28.738 0.083 0.000 1.486 705 Q HN 0.682 nan 8.270 nan 0.000 0.796 706 R N 0.673 121.180 120.500 0.012 0.000 2.480 706 R HA 0.182 4.520 4.340 -0.003 0.000 0.303 706 R C 1.350 177.641 176.300 -0.015 0.000 0.985 706 R CA 1.701 57.799 56.100 -0.003 0.000 1.051 706 R CB -0.084 30.206 30.300 -0.017 0.000 0.935 706 R HN 0.404 nan 8.270 nan 0.000 0.410 707 G N 3.454 112.245 108.800 -0.016 0.000 2.184 707 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.264 707 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.264 707 G C 0.436 175.305 174.900 -0.052 0.000 0.975 707 G CA 0.330 45.404 45.100 -0.044 0.000 0.642 707 G HN 0.570 nan 8.290 nan 0.000 0.536 708 L N 0.633 121.858 121.223 0.003 0.000 2.044 708 L HA 0.294 4.632 4.340 -0.003 0.000 0.205 708 L C 2.680 179.587 176.870 0.063 0.000 1.075 708 L CA 2.916 57.776 54.840 0.033 0.000 0.747 708 L CB -0.539 41.607 42.059 0.145 0.000 0.903 708 L HN 0.334 nan 8.230 nan 0.000 0.435 709 K N -1.308 119.184 120.400 0.153 0.000 2.103 709 K HA -0.146 4.173 4.320 -0.003 0.000 0.207 709 K C 1.860 178.507 176.600 0.079 0.000 1.048 709 K CA 1.829 58.249 56.287 0.222 0.000 0.930 709 K CB -0.373 32.258 32.500 0.219 0.000 0.716 709 K HN 0.376 nan 8.250 nan 0.000 0.444 710 T N 1.079 115.634 114.554 0.001 0.000 2.833 710 T HA -0.094 4.255 4.350 -0.003 0.000 0.269 710 T C 1.981 176.598 174.700 -0.138 0.000 1.054 710 T CA 0.931 63.005 62.100 -0.043 0.000 1.135 710 T CB -0.133 68.708 68.868 -0.046 0.000 0.869 710 T HN -0.047 nan 8.240 nan 0.000 0.466 711 V N 0.895 120.642 119.914 -0.279 0.000 2.287 711 V HA -0.165 3.953 4.120 -0.003 0.000 0.248 711 V C 2.062 177.808 176.094 -0.581 0.000 1.053 711 V CA 1.801 63.794 62.300 -0.511 0.000 1.027 711 V CB -0.690 30.642 31.823 -0.818 0.000 0.646 711 V HN 0.450 nan 8.190 nan 0.000 0.447 712 F N 0.088 119.876 119.950 -0.269 0.000 2.293 712 F HA -0.017 4.509 4.527 -0.003 0.000 0.297 712 F C 2.125 177.876 175.800 -0.082 0.000 1.089 712 F CA 1.367 59.219 58.000 -0.245 0.000 1.377 712 F CB -0.637 38.026 39.000 -0.561 0.000 1.051 712 F HN 0.207 nan 8.300 nan 0.000 0.511 713 D N 0.219 120.670 120.400 0.085 0.000 2.097 713 D HA -0.166 4.472 4.640 -0.003 0.000 0.195 713 D C 2.099 178.421 176.300 0.036 0.000 0.989 713 D CA 1.381 55.429 54.000 0.081 0.000 0.827 713 D CB 0.089 40.932 40.800 0.073 0.000 0.966 713 D HN 0.037 nan 8.370 nan 0.000 0.456 714 E N 0.083 120.275 120.200 -0.014 0.000 2.150 714 E HA -0.125 4.224 4.350 -0.003 0.000 0.193 714 E C 2.113 178.706 176.600 -0.012 0.000 0.985 714 E CA 0.825 57.214 56.400 -0.018 0.000 0.814 714 E CB -0.368 29.304 29.700 -0.047 0.000 0.752 714 E HN 0.388 nan 8.360 nan 0.000 0.466 715 A N 1.402 124.204 122.820 -0.030 0.000 1.883 715 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 715 A C 2.329 179.939 177.584 0.043 0.000 1.186 715 A CA 1.270 53.308 52.037 0.002 0.000 0.624 715 A CB -0.688 18.318 19.000 0.010 0.000 0.822 715 A HN 0.172 nan 8.150 nan 0.000 0.444 716 I N -0.959 119.652 120.570 0.068 0.000 2.179 716 I HA -0.264 3.905 4.170 -0.003 0.000 0.242 716 I C 2.724 178.873 176.117 0.052 0.000 1.088 716 I CA 1.421 62.765 61.300 0.074 0.000 1.357 716 I CB -0.339 37.717 38.000 0.094 0.000 1.051 716 I HN 0.277 nan 8.210 nan 0.000 0.409 717 R N 0.749 121.276 120.500 0.044 0.000 2.152 717 R HA -0.111 4.227 4.340 -0.003 0.000 0.232 717 R C 2.339 178.658 176.300 0.032 0.000 1.117 717 R CA 1.271 57.392 56.100 0.036 0.000 0.981 717 R CB -0.431 29.888 30.300 0.031 0.000 0.870 717 R HN 0.368 nan 8.270 nan 0.000 0.451 718 A N 0.457 123.295 122.820 0.030 0.000 2.067 718 A HA -0.063 4.255 4.320 -0.003 0.000 0.219 718 A C 2.145 179.748 177.584 0.032 0.000 1.158 718 A CA 1.083 53.139 52.037 0.030 0.000 0.661 718 A CB -0.014 19.004 19.000 0.030 0.000 0.801 718 A HN 0.112 nan 8.150 nan 0.000 0.452 719 V N -0.813 119.120 119.914 0.032 0.000 2.492 719 V HA -0.003 4.115 4.120 -0.003 0.000 0.241 719 V C 2.249 178.361 176.094 0.029 0.000 1.041 719 V CA 1.179 63.497 62.300 0.030 0.000 1.057 719 V CB -0.393 31.449 31.823 0.031 0.000 0.711 719 V HN 0.515 nan 8.190 nan 0.000 0.468 720 L N -0.952 120.290 121.223 0.032 0.000 2.375 720 L HA 0.124 4.462 4.340 -0.003 0.000 0.215 720 L C 0.851 177.737 176.870 0.027 0.000 1.108 720 L CA 0.285 55.143 54.840 0.030 0.000 0.830 720 L CB 0.057 42.137 42.059 0.035 0.000 0.959 720 L HN 0.385 nan 8.230 nan 0.000 0.457 721 C N 0.000 119.316 119.300 0.027 0.000 2.653 721 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 721 C CA 0.000 59.033 59.018 0.025 0.000 1.963 721 C CB 0.000 27.756 27.740 0.026 0.000 2.134 721 C HN 0.000 nan 8.230 nan 0.000 0.568