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 2w2g_1_B DATA FIRST_RESID 393 DATA SEQUENCE CIDEVTTTLE ETKFLTNKLL LFADINGKLY HDSQNMLRGE DMSFLEKDAP DATA SEQUENCE YMVGDVITSG DITCVVIPSK KAGGTTEMLS RALKKVPVDE YITTYPGQGc DATA SEQUENCE AGYTLEEAKT ALKKCKSAFY VLPSEAPXXX XEILGTVSWN LREMLAHAEE DATA SEQUENCE TRKLMPICMD VRAIMATIQR KYKGIKIQEG IVDYGVRFFF YTSKEPVASI DATA SEQUENCE ITKLNSLNEP LVTMPIGYVT HGFNLEEAAR cMRSLRAPAV VSVSSPDAVT DATA SEQUENCE TYNGYLTSSS 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 393 C HA 0.000 nan 4.460 nan 0.000 0.325 393 C C 0.000 174.966 174.990 -0.040 0.000 1.270 393 C CA 0.000 58.975 59.018 -0.072 0.000 1.963 393 C CB 0.000 27.743 27.740 0.006 0.000 2.134 394 I N 2.825 123.412 120.570 0.029 0.000 2.499 394 I HA 0.482 4.652 4.170 0.000 0.000 0.296 394 I C -0.464 175.641 176.117 -0.020 0.000 0.992 394 I CA 0.827 62.154 61.300 0.045 0.000 1.297 394 I CB 0.791 38.846 38.000 0.092 0.000 1.410 394 I HN 0.366 nan 8.210 nan 0.000 0.507 395 D N 5.084 125.462 120.400 -0.037 0.000 2.328 395 D HA 0.039 4.680 4.640 0.000 0.000 0.243 395 D C -0.686 175.641 176.300 0.044 0.000 1.324 395 D CA -0.375 53.617 54.000 -0.014 0.000 0.966 395 D CB 0.854 41.609 40.800 -0.074 0.000 1.324 395 D HN 0.565 nan 8.370 nan 0.000 0.549 396 E N 2.318 122.556 120.200 0.064 0.000 2.366 396 E HA 0.152 4.502 4.350 0.000 0.000 0.266 396 E C -0.962 175.695 176.600 0.094 0.000 1.015 396 E CA -0.057 56.394 56.400 0.085 0.000 0.906 396 E CB 1.199 30.982 29.700 0.139 0.000 0.979 396 E HN 0.087 nan 8.360 nan 0.000 0.443 397 V N 4.307 124.278 119.914 0.095 0.000 2.483 397 V HA 0.108 4.228 4.120 0.000 0.000 0.295 397 V C 0.764 176.906 176.094 0.080 0.000 1.035 397 V CA -0.185 62.174 62.300 0.098 0.000 0.896 397 V CB 1.978 33.877 31.823 0.125 0.000 0.986 397 V HN 0.916 nan 8.190 nan 0.000 0.447 398 T N 2.134 116.729 114.554 0.067 0.000 3.054 398 T HA 0.023 4.373 4.350 0.000 0.000 0.259 398 T C 0.907 175.635 174.700 0.047 0.000 1.092 398 T CA 0.580 62.713 62.100 0.054 0.000 1.121 398 T CB 0.007 68.901 68.868 0.043 0.000 0.912 398 T HN 0.645 nan 8.240 nan 0.000 0.489 399 T N 2.859 117.442 114.554 0.049 0.000 2.828 399 T HA 0.351 4.701 4.350 0.000 0.000 0.290 399 T C 0.608 175.336 174.700 0.046 0.000 1.019 399 T CA -0.431 61.694 62.100 0.041 0.000 1.031 399 T CB 0.708 69.597 68.868 0.035 0.000 1.001 399 T HN 0.433 nan 8.240 nan 0.000 0.531 400 T N 2.047 116.627 114.554 0.044 0.000 2.828 400 T HA 0.233 4.583 4.350 0.000 0.000 0.290 400 T C 1.504 176.234 174.700 0.049 0.000 1.019 400 T CA -0.695 61.432 62.100 0.045 0.000 1.031 400 T CB 0.605 69.498 68.868 0.043 0.000 1.001 400 T HN 0.451 nan 8.240 nan 0.000 0.531 401 L N 1.140 122.387 121.223 0.040 0.000 1.971 401 L HA -0.073 4.267 4.340 0.000 0.000 0.215 401 L C 2.520 179.408 176.870 0.031 0.000 1.072 401 L CA 2.054 56.912 54.840 0.031 0.000 0.758 401 L CB -1.167 40.903 42.059 0.018 0.000 0.889 401 L HN 0.849 nan 8.230 nan 0.000 0.433 402 E N -0.195 120.029 120.200 0.040 0.000 2.171 402 E HA -0.227 4.124 4.350 0.000 0.000 0.197 402 E C 2.154 178.848 176.600 0.156 0.000 0.997 402 E CA 1.671 58.100 56.400 0.050 0.000 0.810 402 E CB -0.220 29.517 29.700 0.061 0.000 0.738 402 E HN 0.625 nan 8.360 nan 0.000 0.467 403 E N -0.291 120.021 120.200 0.187 0.000 2.072 403 E HA -0.094 4.256 4.350 0.000 0.000 0.190 403 E C 1.914 178.661 176.600 0.246 0.000 0.982 403 E CA 1.484 58.044 56.400 0.267 0.000 0.803 403 E CB 0.005 29.766 29.700 0.103 0.000 0.755 403 E HN 0.296 nan 8.360 nan 0.000 0.453 404 T N 1.408 116.020 114.554 0.096 0.000 2.915 404 T HA -0.068 4.282 4.350 0.000 0.000 0.269 404 T C 1.615 176.287 174.700 -0.047 0.000 1.071 404 T CA 0.667 62.767 62.100 -0.001 0.000 1.132 404 T CB -0.036 68.824 68.868 -0.014 0.000 0.878 404 T HN 0.067 nan 8.240 nan 0.000 0.479 405 K N 0.428 120.806 120.400 -0.036 0.000 2.360 405 K HA -0.010 4.311 4.320 0.000 0.000 0.201 405 K C 1.531 178.007 176.600 -0.207 0.000 1.046 405 K CA 0.880 57.084 56.287 -0.139 0.000 0.945 405 K CB -0.303 32.083 32.500 -0.190 0.000 0.750 405 K HN 0.385 nan 8.250 nan 0.000 0.464 406 F N 0.729 120.622 119.950 -0.095 0.000 2.325 406 F HA -0.069 4.458 4.527 0.000 0.000 0.299 406 F C 1.935 177.662 175.800 -0.121 0.000 1.090 406 F CA 0.775 58.722 58.000 -0.089 0.000 1.392 406 F CB -0.107 38.850 39.000 -0.071 0.000 1.053 406 F HN -0.076 nan 8.300 nan 0.000 0.521 407 L N -1.722 119.484 121.223 -0.027 0.000 2.127 407 L HA 0.045 4.386 4.340 0.000 0.000 0.203 407 L C 0.969 177.714 176.870 -0.207 0.000 1.080 407 L CA 1.044 55.773 54.840 -0.185 0.000 0.768 407 L CB -0.302 41.481 42.059 -0.459 0.000 0.924 407 L HN 0.030 nan 8.230 nan 0.000 0.444 408 T N -1.690 112.736 114.554 -0.213 0.000 2.802 408 T HA 0.167 4.517 4.350 0.000 0.000 0.311 408 T C -0.106 174.527 174.700 -0.111 0.000 1.405 408 T CA -0.584 61.431 62.100 -0.140 0.000 1.016 408 T CB 1.306 70.115 68.868 -0.098 0.000 1.352 408 T HN 0.211 nan 8.240 nan 0.000 0.498 409 N N 1.313 119.959 118.700 -0.090 0.000 2.414 409 N HA 0.086 4.827 4.740 0.000 0.000 0.177 409 N C -0.036 175.448 175.510 -0.044 0.000 1.062 409 N CA -0.059 52.944 53.050 -0.079 0.000 0.890 409 N CB 0.122 38.557 38.487 -0.086 0.000 1.070 409 N HN 0.468 nan 8.380 nan 0.000 0.454 410 K N 1.279 121.654 120.400 -0.041 0.000 2.412 410 K HA 0.255 4.575 4.320 0.000 0.000 0.281 410 K C -0.324 176.360 176.600 0.140 0.000 1.027 410 K CA 0.081 56.376 56.287 0.013 0.000 0.989 410 K CB 1.177 33.603 32.500 -0.124 0.000 0.935 410 K HN 0.162 nan 8.250 nan 0.000 0.475 411 L N 3.747 125.065 121.223 0.158 0.000 2.346 411 L HA 0.434 4.774 4.340 0.000 0.000 0.276 411 L C -0.766 176.166 176.870 0.103 0.000 1.006 411 L CA -1.216 53.701 54.840 0.129 0.000 0.817 411 L CB 1.236 43.317 42.059 0.037 0.000 1.272 411 L HN 0.378 nan 8.230 nan 0.000 0.421 412 L N 4.471 125.667 121.223 -0.045 0.000 2.295 412 L HA 0.522 4.863 4.340 0.000 0.000 0.281 412 L C -0.774 175.709 176.870 -0.645 0.000 1.018 412 L CA 0.037 54.646 54.840 -0.385 0.000 0.841 412 L CB 0.887 42.609 42.059 -0.562 0.000 1.218 412 L HN 0.426 nan 8.230 nan 0.000 0.424 413 L N 4.427 125.311 121.223 -0.565 0.000 2.344 413 L HA 0.525 4.866 4.340 0.000 0.000 0.272 413 L C -0.945 175.494 176.870 -0.718 0.000 1.035 413 L CA -0.592 53.926 54.840 -0.536 0.000 0.807 413 L CB 1.321 43.263 42.059 -0.194 0.000 1.237 413 L HN 0.398 nan 8.230 nan 0.000 0.442 414 F N 1.041 120.975 119.950 -0.027 0.000 2.444 414 F HA 0.678 5.206 4.527 0.001 0.000 0.342 414 F C 0.438 176.343 175.800 0.176 0.000 1.121 414 F CA -0.545 57.444 58.000 -0.019 0.000 0.997 414 F CB 1.644 40.534 39.000 -0.184 0.000 1.130 414 F HN 0.425 nan 8.300 nan 0.000 0.454 415 A N 1.929 124.928 122.820 0.297 0.000 2.346 415 A HA 0.777 5.097 4.320 0.000 0.000 0.313 415 A C -0.928 176.848 177.584 0.322 0.000 1.140 415 A CA -0.687 51.503 52.037 0.256 0.000 0.826 415 A CB 1.036 20.064 19.000 0.047 0.000 1.332 415 A HN 0.688 nan 8.150 nan 0.000 0.457 416 D N -0.727 119.790 120.400 0.196 0.000 2.529 416 D HA 0.326 4.966 4.640 0.000 0.000 0.273 416 D C 0.987 177.385 176.300 0.163 0.000 1.197 416 D CA -0.656 53.446 54.000 0.170 0.000 1.070 416 D CB 0.210 41.024 40.800 0.023 0.000 1.134 416 D HN 0.140 nan 8.370 nan 0.000 0.590 417 I N 0.027 120.688 120.570 0.151 0.000 2.335 417 I HA -0.214 3.956 4.170 0.000 0.000 0.251 417 I C 1.259 177.480 176.117 0.173 0.000 1.129 417 I CA 1.080 62.481 61.300 0.168 0.000 1.402 417 I CB -1.140 36.927 38.000 0.112 0.000 1.069 417 I HN 0.428 nan 8.210 nan 0.000 0.424 418 N N 0.907 119.675 118.700 0.114 0.000 2.515 418 N HA -0.012 4.728 4.740 0.000 0.000 0.185 418 N C 1.510 177.093 175.510 0.122 0.000 1.109 418 N CA 1.018 54.114 53.050 0.076 0.000 0.903 418 N CB 0.237 38.742 38.487 0.031 0.000 0.969 418 N HN 0.496 nan 8.380 nan 0.000 0.450 419 G N 0.668 109.600 108.800 0.220 0.000 2.136 419 G HA2 -0.238 3.723 3.960 0.000 0.000 0.242 419 G HA3 -0.238 3.723 3.960 0.000 0.000 0.242 419 G C -0.104 174.838 174.900 0.070 0.000 0.989 419 G CA -0.132 45.106 45.100 0.230 0.000 0.682 419 G HN 0.145 nan 8.290 nan 0.000 0.522 420 K N 0.361 120.784 120.400 0.039 0.000 2.183 420 K HA 0.529 4.849 4.320 0.000 0.000 0.274 420 K C 0.971 177.567 176.600 -0.008 0.000 1.009 420 K CA -0.560 55.724 56.287 -0.005 0.000 0.888 420 K CB 1.480 33.963 32.500 -0.028 0.000 1.078 420 K HN 0.286 nan 8.250 nan 0.000 0.459 421 L N 2.929 124.154 121.223 0.005 0.000 2.436 421 L HA 0.170 4.510 4.340 0.000 0.000 0.265 421 L C 0.305 177.212 176.870 0.061 0.000 1.168 421 L CA -0.556 54.323 54.840 0.065 0.000 0.815 421 L CB -0.018 42.067 42.059 0.043 0.000 1.109 421 L HN 0.398 nan 8.230 nan 0.000 0.462 422 Y N 1.278 121.632 120.300 0.090 0.000 2.397 422 Y HA -0.060 4.490 4.550 0.000 0.000 0.335 422 Y C 1.676 177.643 175.900 0.112 0.000 1.213 422 Y CA 0.400 58.572 58.100 0.120 0.000 1.391 422 Y CB 0.222 38.773 38.460 0.151 0.000 1.293 422 Y HN 0.490 nan 8.280 nan 0.000 0.557 423 H N 1.608 120.773 119.070 0.158 0.000 2.321 423 H HA -0.244 4.312 4.556 0.000 0.000 0.295 423 H C 1.032 176.430 175.328 0.117 0.000 1.102 423 H CA 2.421 58.532 56.048 0.104 0.000 1.266 423 H CB 0.334 30.137 29.762 0.068 0.000 1.363 423 H HN 0.798 nan 8.280 nan 0.000 0.492 424 D N -0.388 120.107 120.400 0.159 0.000 2.144 424 D HA -0.094 4.546 4.640 0.000 0.000 0.199 424 D C 2.304 178.635 176.300 0.051 0.000 0.984 424 D CA 0.955 55.015 54.000 0.099 0.000 0.834 424 D CB -0.181 40.714 40.800 0.158 0.000 0.955 424 D HN 0.276 nan 8.370 nan 0.000 0.465 425 S N 0.348 116.109 115.700 0.101 0.000 2.406 425 S HA -0.151 4.320 4.470 0.000 0.000 0.228 425 S C 1.860 176.452 174.600 -0.013 0.000 1.020 425 S CA 0.687 58.917 58.200 0.049 0.000 0.965 425 S CB 0.008 63.260 63.200 0.086 0.000 0.798 425 S HN 0.164 nan 8.310 nan 0.000 0.488 426 Q N 2.169 121.940 119.800 -0.047 0.000 2.167 426 Q HA 0.040 4.380 4.340 0.000 0.000 0.202 426 Q C 1.286 177.207 176.000 -0.132 0.000 0.970 426 Q CA 1.239 56.985 55.803 -0.094 0.000 0.855 426 Q CB -0.270 28.395 28.738 -0.122 0.000 0.911 426 Q HN 0.324 nan 8.270 nan 0.000 0.438 427 N N -0.732 117.856 118.700 -0.187 0.000 2.550 427 N HA -0.028 4.713 4.740 0.000 0.000 0.186 427 N C 0.884 176.361 175.510 -0.057 0.000 1.110 427 N CA 0.699 53.668 53.050 -0.136 0.000 0.912 427 N CB 0.031 38.432 38.487 -0.143 0.000 0.968 427 N HN 0.403 nan 8.380 nan 0.000 0.448 428 M N -0.077 119.498 119.600 -0.042 0.000 2.509 428 M HA 0.135 4.615 4.480 0.000 0.000 0.250 428 M C 0.087 176.377 176.300 -0.017 0.000 1.132 428 M CA 0.199 55.487 55.300 -0.020 0.000 1.080 428 M CB 0.400 32.990 32.600 -0.017 0.000 1.408 428 M HN -0.052 nan 8.290 nan 0.000 0.484 429 L N 0.855 122.065 121.223 -0.021 0.000 2.375 429 L HA 0.261 4.602 4.340 0.000 0.000 0.271 429 L C 0.520 177.385 176.870 -0.009 0.000 1.107 429 L CA -0.382 54.452 54.840 -0.010 0.000 0.806 429 L CB 0.591 42.647 42.059 -0.005 0.000 1.146 429 L HN 0.082 nan 8.230 nan 0.000 0.447 430 R N 2.238 122.736 120.500 -0.004 0.000 2.738 430 R HA 0.234 4.574 4.340 0.000 0.000 0.280 430 R C 0.454 176.754 176.300 0.000 0.000 1.456 430 R CA 0.104 56.201 56.100 -0.004 0.000 1.612 430 R CB 0.936 31.230 30.300 -0.010 0.000 1.286 430 R HN 0.997 nan 8.270 nan 0.000 0.660 431 G N 1.181 109.984 108.800 0.005 0.000 2.160 431 G HA2 -0.326 3.634 3.960 0.000 0.000 0.251 431 G HA3 -0.326 3.634 3.960 0.000 0.000 0.251 431 G C -0.001 174.910 174.900 0.019 0.000 1.008 431 G CA 0.269 45.375 45.100 0.010 0.000 0.724 431 G HN 0.407 nan 8.290 nan 0.000 0.514 432 E N 0.374 120.591 120.200 0.027 0.000 2.383 432 E HA 0.391 4.741 4.350 0.000 0.000 0.264 432 E C 0.192 176.837 176.600 0.074 0.000 1.050 432 E CA -0.243 56.185 56.400 0.047 0.000 0.896 432 E CB 0.627 30.363 29.700 0.060 0.000 0.982 432 E HN 0.207 nan 8.360 nan 0.000 0.424 433 D N 2.504 122.962 120.400 0.097 0.000 2.344 433 D HA 0.011 4.651 4.640 0.000 0.000 0.253 433 D C -0.103 176.343 176.300 0.243 0.000 1.255 433 D CA 0.033 54.108 54.000 0.126 0.000 0.894 433 D CB 0.505 41.370 40.800 0.109 0.000 1.067 433 D HN 0.296 nan 8.370 nan 0.000 0.492 434 M N 2.234 121.914 119.600 0.134 0.000 2.431 434 M HA 0.024 4.504 4.480 0.000 0.000 0.237 434 M C 1.610 177.800 176.300 -0.183 0.000 1.130 434 M CA 0.029 55.324 55.300 -0.007 0.000 1.002 434 M CB -0.239 32.318 32.600 -0.072 0.000 1.524 434 M HN 0.218 nan 8.290 nan 0.000 0.482 435 S N 1.691 117.396 115.700 0.008 0.000 2.387 435 S HA -0.178 4.292 4.470 0.000 0.000 0.230 435 S C 1.619 176.208 174.600 -0.018 0.000 1.035 435 S CA 1.506 59.706 58.200 -0.000 0.000 1.014 435 S CB -0.669 62.568 63.200 0.062 0.000 0.836 435 S HN 0.676 nan 8.310 nan 0.000 0.466 436 F N 1.546 121.518 119.950 0.037 0.000 2.250 436 F HA -0.036 4.491 4.527 0.000 0.000 0.301 436 F C 1.747 177.598 175.800 0.085 0.000 1.077 436 F CA 0.515 58.544 58.000 0.049 0.000 1.348 436 F CB -0.713 38.309 39.000 0.035 0.000 1.040 436 F HN 0.131 nan 8.300 nan 0.000 0.509 437 L N 0.806 121.528 121.223 -0.835 0.000 2.291 437 L HA -0.009 4.332 4.340 0.000 0.000 0.214 437 L C 1.921 178.777 176.870 -0.024 0.000 1.120 437 L CA 1.526 56.077 54.840 -0.482 0.000 0.799 437 L CB -0.825 40.837 42.059 -0.662 0.000 0.925 437 L HN 0.263 nan 8.230 nan 0.000 0.446 438 E N -1.360 118.802 120.200 -0.064 0.000 2.276 438 E HA -0.136 4.214 4.350 0.000 0.000 0.193 438 E C 1.807 178.399 176.600 -0.012 0.000 0.983 438 E CA 0.151 56.541 56.400 -0.018 0.000 0.861 438 E CB 0.122 29.802 29.700 -0.034 0.000 0.817 438 E HN 0.203 nan 8.360 nan 0.000 0.485 439 K N 1.119 121.534 120.400 0.025 0.000 2.281 439 K HA -0.137 4.183 4.320 0.000 0.000 0.203 439 K C 0.901 177.514 176.600 0.022 0.000 1.046 439 K CA 1.196 57.507 56.287 0.041 0.000 0.938 439 K CB 0.269 32.824 32.500 0.091 0.000 0.737 439 K HN -0.015 nan 8.250 nan 0.000 0.458 440 D N -0.800 119.616 120.400 0.026 0.000 2.503 440 D HA 0.152 4.792 4.640 0.000 0.000 0.218 440 D C -0.596 175.402 176.300 -0.503 0.000 1.183 440 D CA 0.023 53.988 54.000 -0.059 0.000 0.827 440 D CB 0.789 41.677 40.800 0.146 0.000 1.034 440 D HN 0.203 nan 8.370 nan 0.000 0.510 441 A N 2.374 124.843 122.820 -0.584 0.000 2.386 441 A HA 0.450 4.770 4.320 0.000 0.000 0.248 441 A C -1.920 175.406 177.584 -0.430 0.000 1.082 441 A CA -0.714 50.823 52.037 -0.834 0.000 0.789 441 A CB -0.018 18.770 19.000 -0.354 0.000 1.025 441 A HN -0.038 nan 8.150 nan 0.000 0.490 442 P HA 0.409 nan 4.420 nan 0.000 0.274 442 P C -1.239 175.790 177.300 -0.450 0.000 1.237 442 P CA 0.163 63.069 63.100 -0.324 0.000 0.793 442 P CB 0.327 31.952 31.700 -0.126 0.000 0.977 443 Y N -0.773 119.540 120.300 0.021 0.000 2.621 443 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 443 Y C 0.840 176.761 175.900 0.034 0.000 1.074 443 Y CA -1.024 57.094 58.100 0.030 0.000 1.149 443 Y CB 1.345 39.826 38.460 0.035 0.000 1.302 443 Y HN 0.200 nan 8.280 nan 0.000 0.501 444 M N 0.363 120.107 119.600 0.240 0.000 2.537 444 M HA 0.468 4.949 4.480 0.000 0.000 0.324 444 M C -1.075 175.307 176.300 0.136 0.000 1.187 444 M CA -0.794 54.593 55.300 0.144 0.000 0.993 444 M CB 1.563 34.229 32.600 0.109 0.000 1.666 444 M HN 0.337 nan 8.290 nan 0.000 0.461 445 V N 3.334 123.311 119.914 0.105 0.000 2.557 445 V HA 0.241 4.361 4.120 0.000 0.000 0.301 445 V C 1.032 177.167 176.094 0.068 0.000 1.026 445 V CA 1.884 64.237 62.300 0.088 0.000 1.137 445 V CB 0.114 31.986 31.823 0.082 0.000 0.917 445 V HN 1.137 nan 8.190 nan 0.000 0.484 446 G N 4.060 112.892 108.800 0.054 0.000 2.213 446 G HA2 -0.173 3.787 3.960 0.000 0.000 0.226 446 G HA3 -0.173 3.787 3.960 0.000 0.000 0.226 446 G C -0.066 174.853 174.900 0.031 0.000 0.992 446 G CA -0.093 45.030 45.100 0.039 0.000 0.632 446 G HN 0.658 nan 8.290 nan 0.000 0.511 447 D N 0.779 121.201 120.400 0.037 0.000 2.458 447 D HA 0.433 5.073 4.640 0.000 0.000 0.243 447 D C 0.418 176.683 176.300 -0.057 0.000 1.146 447 D CA 0.416 54.428 54.000 0.020 0.000 0.877 447 D CB 1.666 42.513 40.800 0.077 0.000 1.176 447 D HN 0.217 nan 8.370 nan 0.000 0.461 448 V N 4.052 123.948 119.914 -0.029 0.000 2.417 448 V HA 0.418 4.538 4.120 0.000 0.000 0.291 448 V C 0.073 176.155 176.094 -0.020 0.000 1.024 448 V CA -0.743 61.536 62.300 -0.036 0.000 0.861 448 V CB 1.301 33.121 31.823 -0.004 0.000 0.985 448 V HN 0.276 nan 8.190 nan 0.000 0.436 449 I N 3.846 124.399 120.570 -0.028 0.000 2.436 449 I HA 0.602 4.772 4.170 0.000 0.000 0.289 449 I C 0.063 176.251 176.117 0.119 0.000 1.010 449 I CA -0.004 61.336 61.300 0.066 0.000 1.098 449 I CB 2.292 40.330 38.000 0.065 0.000 1.266 449 I HN 0.544 nan 8.210 nan 0.000 0.434 450 T N 3.128 117.725 114.554 0.072 0.000 2.848 450 T HA 0.611 4.961 4.350 0.000 0.000 0.285 450 T C -0.536 174.024 174.700 -0.233 0.000 0.995 450 T CA -0.856 61.226 62.100 -0.031 0.000 0.970 450 T CB 1.590 70.448 68.868 -0.015 0.000 0.976 450 T HN 0.470 nan 8.240 nan 0.000 0.441 451 S N 2.005 117.434 115.700 -0.453 0.000 2.775 451 S HA 0.616 5.086 4.470 0.000 0.000 0.277 451 S C 0.674 175.045 174.600 -0.382 0.000 1.156 451 S CA 0.487 58.292 58.200 -0.659 0.000 1.081 451 S CB -0.101 62.132 63.200 -1.612 0.000 1.054 451 S HN 1.418 nan 8.310 nan 0.000 0.482 452 G N 5.364 114.028 108.800 -0.228 0.000 2.543 452 G HA2 -0.330 3.631 3.960 0.000 0.000 0.286 452 G HA3 -0.330 3.631 3.960 0.000 0.000 0.286 452 G C 0.190 175.031 174.900 -0.099 0.000 1.153 452 G CA 0.933 45.949 45.100 -0.141 0.000 0.968 452 G HN 0.970 nan 8.290 nan 0.000 0.544 453 D N 0.229 120.585 120.400 -0.074 0.000 2.349 453 D HA 0.369 5.010 4.640 0.000 0.000 0.214 453 D C 1.002 177.303 176.300 0.002 0.000 1.063 453 D CA -0.120 53.857 54.000 -0.038 0.000 0.847 453 D CB 0.151 40.925 40.800 -0.042 0.000 0.933 453 D HN 0.627 nan 8.370 nan 0.000 0.513 454 I N 1.094 121.654 120.570 -0.018 0.000 2.325 454 I HA 0.216 4.386 4.170 0.000 0.000 0.291 454 I C -0.183 175.956 176.117 0.038 0.000 1.019 454 I CA -0.084 61.233 61.300 0.028 0.000 1.302 454 I CB 1.532 39.574 38.000 0.070 0.000 1.401 454 I HN -0.127 nan 8.210 nan 0.000 0.485 455 T N 5.338 119.920 114.554 0.047 0.000 2.807 455 T HA 0.427 4.777 4.350 0.000 0.000 0.279 455 T C -0.744 173.914 174.700 -0.070 0.000 0.993 455 T CA -0.367 61.743 62.100 0.016 0.000 0.970 455 T CB 0.899 69.794 68.868 0.044 0.000 0.950 455 T HN 0.502 nan 8.240 nan 0.000 0.441 456 C N 2.884 122.157 119.300 -0.046 0.000 2.417 456 C HA 0.820 5.280 4.460 0.000 0.000 0.324 456 C C 0.158 175.070 174.990 -0.131 0.000 1.240 456 C CA -0.875 58.074 59.018 -0.115 0.000 1.632 456 C CB 0.924 28.618 27.740 -0.077 0.000 2.241 456 C HN 0.732 nan 8.230 nan 0.000 0.499 457 V N 4.113 123.949 119.914 -0.130 0.000 2.604 457 V HA 0.617 4.737 4.120 0.000 0.000 0.305 457 V C -0.570 175.530 176.094 0.010 0.000 1.043 457 V CA -0.292 61.977 62.300 -0.052 0.000 0.888 457 V CB 2.126 33.947 31.823 -0.004 0.000 0.995 457 V HN 0.716 nan 8.190 nan 0.000 0.429 458 V N 8.117 128.021 119.914 -0.016 0.000 2.389 458 V HA 0.361 4.481 4.120 0.000 0.000 0.264 458 V C 0.291 176.435 176.094 0.083 0.000 1.049 458 V CA -0.082 62.241 62.300 0.038 0.000 0.932 458 V CB 0.711 32.542 31.823 0.013 0.000 1.011 458 V HN 0.750 nan 8.190 nan 0.000 0.475 459 I N 4.700 125.345 120.570 0.124 0.000 2.676 459 I HA 0.751 4.921 4.170 0.000 0.000 0.309 459 I C -2.374 173.823 176.117 0.133 0.000 0.990 459 I CA -2.600 58.740 61.300 0.067 0.000 1.168 459 I CB 1.897 39.849 38.000 -0.080 0.000 1.343 459 I HN 0.329 nan 8.210 nan 0.000 0.482 460 P HA 0.115 nan 4.420 nan 0.000 0.277 460 P C -0.759 176.717 177.300 0.294 0.000 1.240 460 P CA -0.358 62.856 63.100 0.190 0.000 0.798 460 P CB 1.351 33.158 31.700 0.179 0.000 0.979 461 S N 0.963 116.795 115.700 0.219 0.000 2.452 461 S HA 0.143 4.613 4.470 0.000 0.000 0.284 461 S C 1.250 175.855 174.600 0.007 0.000 1.171 461 S CA -0.580 57.731 58.200 0.185 0.000 1.064 461 S CB 0.134 63.421 63.200 0.146 0.000 0.967 461 S HN 0.429 nan 8.310 nan 0.000 0.484 462 K N 4.374 124.637 120.400 -0.228 0.000 2.097 462 K HA -0.062 4.259 4.320 0.000 0.000 0.206 462 K C 1.541 178.028 176.600 -0.188 0.000 1.049 462 K CA 1.533 57.544 56.287 -0.461 0.000 0.933 462 K CB -0.076 31.860 32.500 -0.940 0.000 0.717 462 K HN 0.713 nan 8.250 nan 0.000 0.442 463 K N -0.767 119.578 120.400 -0.092 0.000 2.589 463 K HA 0.067 4.387 4.320 0.000 0.000 0.192 463 K C 0.672 177.271 176.600 -0.003 0.000 1.029 463 K CA 0.813 57.087 56.287 -0.023 0.000 1.031 463 K CB 0.487 32.994 32.500 0.011 0.000 0.821 463 K HN 0.117 nan 8.250 nan 0.000 0.502 464 A N 0.500 123.315 122.820 -0.009 0.000 2.630 464 A HA 0.522 4.843 4.320 0.000 0.000 0.287 464 A C 1.072 178.658 177.584 0.005 0.000 1.040 464 A CA -0.051 51.991 52.037 0.009 0.000 0.971 464 A CB 0.389 19.405 19.000 0.027 0.000 1.241 464 A HN 0.391 nan 8.150 nan 0.000 0.558 465 G N -0.985 107.804 108.800 -0.018 0.000 2.179 465 G HA2 0.040 4.000 3.960 0.000 0.000 0.220 465 G HA3 0.040 4.000 3.960 0.000 0.000 0.220 465 G C 0.780 175.674 174.900 -0.009 0.000 0.990 465 G CA 0.059 45.151 45.100 -0.013 0.000 0.646 465 G HN 1.532 nan 8.290 nan 0.000 0.517 466 G N 0.650 109.441 108.800 -0.016 0.000 2.432 466 G HA2 0.581 4.541 3.960 0.000 0.000 0.239 466 G HA3 0.581 4.541 3.960 0.000 0.000 0.239 466 G C 0.567 175.493 174.900 0.043 0.000 1.291 466 G CA 1.231 46.361 45.100 0.051 0.000 0.863 466 G HN 1.326 nan 8.290 nan 0.000 0.560 467 T N -1.103 113.539 114.554 0.147 0.000 2.937 467 T HA 0.449 4.799 4.350 0.000 0.000 0.283 467 T C 1.486 176.367 174.700 0.301 0.000 1.012 467 T CA -0.083 62.115 62.100 0.163 0.000 0.997 467 T CB 1.459 70.378 68.868 0.086 0.000 1.136 467 T HN 0.227 nan 8.240 nan 0.000 0.551 468 T N 0.717 115.403 114.554 0.220 0.000 2.821 468 T HA -0.051 4.299 4.350 0.000 0.000 0.267 468 T C 1.681 176.387 174.700 0.010 0.000 1.046 468 T CA 1.539 63.702 62.100 0.106 0.000 1.139 468 T CB -0.373 68.534 68.868 0.066 0.000 0.871 468 T HN 0.707 nan 8.240 nan 0.000 0.454 469 E N 1.128 121.348 120.200 0.033 0.000 2.110 469 E HA 0.016 4.366 4.350 0.000 0.000 0.193 469 E C 2.094 178.700 176.600 0.009 0.000 0.988 469 E CA 0.971 57.379 56.400 0.013 0.000 0.804 469 E CB -0.381 29.332 29.700 0.022 0.000 0.745 469 E HN 0.467 nan 8.360 nan 0.000 0.458 470 M N -0.298 119.322 119.600 0.035 0.000 2.132 470 M HA -0.101 4.380 4.480 0.000 0.000 0.263 470 M C 2.043 178.339 176.300 -0.008 0.000 1.065 470 M CA 0.857 56.179 55.300 0.036 0.000 1.122 470 M CB -0.151 32.497 32.600 0.079 0.000 1.365 470 M HN 0.151 nan 8.290 nan 0.000 0.411 471 L N -0.164 121.018 121.223 -0.067 0.000 2.017 471 L HA -0.136 4.205 4.340 0.000 0.000 0.208 471 L C 2.339 179.097 176.870 -0.187 0.000 1.073 471 L CA 1.952 56.644 54.840 -0.246 0.000 0.745 471 L CB -0.788 40.872 42.059 -0.665 0.000 0.894 471 L HN 0.148 nan 8.230 nan 0.000 0.432 472 S N -0.608 115.012 115.700 -0.134 0.000 2.382 472 S HA -0.199 4.271 4.470 0.000 0.000 0.228 472 S C 2.101 176.676 174.600 -0.040 0.000 1.027 472 S CA 1.410 59.561 58.200 -0.082 0.000 0.991 472 S CB -0.399 62.769 63.200 -0.053 0.000 0.823 472 S HN 0.425 nan 8.310 nan 0.000 0.469 473 R N 0.860 121.344 120.500 -0.027 0.000 2.092 473 R HA 0.042 4.382 4.340 0.000 0.000 0.231 473 R C 2.392 178.691 176.300 -0.001 0.000 1.119 473 R CA 1.059 57.156 56.100 -0.005 0.000 0.970 473 R CB -0.338 29.965 30.300 0.005 0.000 0.864 473 R HN 0.405 nan 8.270 nan 0.000 0.440 474 A N 0.233 123.046 122.820 -0.012 0.000 1.969 474 A HA -0.102 4.218 4.320 0.000 0.000 0.218 474 A C 1.810 179.396 177.584 0.003 0.000 1.169 474 A CA 0.946 52.983 52.037 -0.001 0.000 0.635 474 A CB -0.192 18.803 19.000 -0.008 0.000 0.810 474 A HN 0.193 nan 8.150 nan 0.000 0.445 475 L N -0.456 120.759 121.223 -0.013 0.000 2.240 475 L HA 0.024 4.364 4.340 0.000 0.000 0.211 475 L C 2.072 178.967 176.870 0.041 0.000 1.106 475 L CA 1.561 56.411 54.840 0.017 0.000 0.793 475 L CB -0.433 41.620 42.059 -0.011 0.000 0.927 475 L HN 0.286 nan 8.230 nan 0.000 0.446 476 K N -0.622 119.795 120.400 0.027 0.000 2.442 476 K HA -0.075 4.246 4.320 0.000 0.000 0.198 476 K C 1.620 178.240 176.600 0.033 0.000 1.042 476 K CA 0.525 56.832 56.287 0.033 0.000 0.958 476 K CB 0.078 32.591 32.500 0.023 0.000 0.766 476 K HN 0.212 nan 8.250 nan 0.000 0.474 477 K N 0.564 120.981 120.400 0.029 0.000 2.418 477 K HA 0.047 4.367 4.320 0.000 0.000 0.195 477 K C 0.159 176.777 176.600 0.030 0.000 1.035 477 K CA 0.268 56.572 56.287 0.028 0.000 1.003 477 K CB 0.406 32.921 32.500 0.025 0.000 0.793 477 K HN -0.073 nan 8.250 nan 0.000 0.494 478 V N 4.162 124.096 119.914 0.033 0.000 2.508 478 V HA 0.070 4.191 4.120 0.000 0.000 0.281 478 V C -2.191 173.949 176.094 0.077 0.000 1.041 478 V CA -1.583 60.734 62.300 0.028 0.000 1.016 478 V CB 0.598 32.406 31.823 -0.026 0.000 0.984 478 V HN 0.078 nan 8.190 nan 0.000 0.478 479 P HA 0.064 nan 4.420 nan 0.000 0.264 479 P C -0.355 177.047 177.300 0.171 0.000 1.193 479 P CA -0.100 63.069 63.100 0.116 0.000 0.763 479 P CB 0.262 32.028 31.700 0.109 0.000 0.810 480 V N 4.503 124.471 119.914 0.089 0.000 2.509 480 V HA 0.063 4.184 4.120 0.000 0.000 0.297 480 V C 0.706 176.799 176.094 -0.001 0.000 1.014 480 V CA 1.196 63.526 62.300 0.049 0.000 1.127 480 V CB -0.459 31.365 31.823 0.001 0.000 0.925 480 V HN 0.690 nan 8.190 nan 0.000 0.480 481 D N 2.596 122.963 120.400 -0.056 0.000 2.879 481 D HA 0.249 4.889 4.640 0.000 0.000 0.346 481 D C -1.152 174.900 176.300 -0.413 0.000 1.390 481 D CA -0.656 53.172 54.000 -0.287 0.000 0.838 481 D CB 1.679 42.171 40.800 -0.512 0.000 1.416 481 D HN 0.586 nan 8.370 nan 0.000 0.493 482 E N 0.407 120.320 120.200 -0.479 0.000 2.156 482 E HA 0.499 4.850 4.350 0.000 0.000 0.279 482 E C -1.112 175.270 176.600 -0.363 0.000 0.965 482 E CA -0.366 55.861 56.400 -0.289 0.000 0.789 482 E CB 1.439 31.105 29.700 -0.057 0.000 1.098 482 E HN 0.193 nan 8.360 nan 0.000 0.397 483 Y N 1.226 121.564 120.300 0.064 0.000 2.524 483 Y HA 0.430 4.981 4.550 0.001 0.000 0.347 483 Y C -0.206 175.892 175.900 0.330 0.000 1.005 483 Y CA -1.009 57.205 58.100 0.191 0.000 1.025 483 Y CB 1.358 39.978 38.460 0.266 0.000 1.275 483 Y HN 0.362 nan 8.280 nan 0.000 0.460 484 I N 2.100 122.906 120.570 0.394 0.000 2.342 484 I HA 0.464 4.635 4.170 0.000 0.000 0.291 484 I C 0.226 176.460 176.117 0.194 0.000 1.010 484 I CA 0.122 61.593 61.300 0.286 0.000 1.308 484 I CB 1.480 39.566 38.000 0.144 0.000 1.400 484 I HN 0.681 nan 8.210 nan 0.000 0.488 485 T N 3.372 118.003 114.554 0.127 0.000 2.647 485 T HA 0.619 4.970 4.350 0.000 0.000 0.295 485 T C -0.601 174.071 174.700 -0.047 0.000 1.126 485 T CA -0.306 61.789 62.100 -0.008 0.000 1.040 485 T CB 1.726 70.533 68.868 -0.100 0.000 1.472 485 T HN 0.734 nan 8.240 nan 0.000 0.500 486 T N -0.807 113.741 114.554 -0.011 0.000 2.858 486 T HA 0.686 5.036 4.350 0.000 0.000 0.285 486 T C -1.272 173.352 174.700 -0.127 0.000 1.052 486 T CA -0.647 61.419 62.100 -0.056 0.000 1.009 486 T CB 0.574 69.493 68.868 0.084 0.000 1.241 486 T HN 0.467 nan 8.240 nan 0.000 0.542 487 Y N 2.534 122.807 120.300 -0.045 0.000 2.436 487 Y HA 0.352 4.902 4.550 0.000 0.000 0.336 487 Y C -1.844 173.854 175.900 -0.337 0.000 1.049 487 Y CA -1.803 56.187 58.100 -0.183 0.000 1.294 487 Y CB 0.248 38.630 38.460 -0.131 0.000 1.179 487 Y HN 0.420 nan 8.280 nan 0.000 0.520 488 P HA 0.112 nan 4.420 nan 0.000 0.274 488 P C 0.560 177.489 177.300 -0.618 0.000 1.231 488 P CA 0.207 62.636 63.100 -1.118 0.000 0.790 488 P CB 1.072 31.683 31.700 -1.816 0.000 0.951 489 G N 0.460 108.847 108.800 -0.689 0.000 2.225 489 G HA2 -0.202 3.759 3.960 0.000 0.000 0.267 489 G HA3 -0.202 3.759 3.960 0.000 0.000 0.267 489 G C 0.099 175.008 174.900 0.014 0.000 1.024 489 G CA -0.160 44.731 45.100 -0.348 0.000 0.784 489 G HN 0.564 nan 8.290 nan 0.000 0.507 490 Q N -0.298 119.506 119.800 0.007 0.000 2.299 490 Q HA 0.655 4.995 4.340 0.000 0.000 0.246 490 Q C 0.766 176.864 176.000 0.164 0.000 0.935 490 Q CA 0.819 56.670 55.803 0.081 0.000 0.887 490 Q CB 1.499 30.281 28.738 0.074 0.000 1.223 490 Q HN 1.601 nan 8.270 nan 0.000 0.439 491 G N -0.389 108.471 108.800 0.100 0.000 2.359 491 G HA2 -0.114 3.846 3.960 0.000 0.000 0.303 491 G HA3 -0.114 3.846 3.960 0.000 0.000 0.303 491 G C -1.231 173.691 174.900 0.036 0.000 1.293 491 G CA -0.635 44.517 45.100 0.087 0.000 0.964 491 G HN 0.756 nan 8.290 nan 0.000 0.531 492 c N 1.301 119.918 118.600 0.028 0.000 2.663 492 c HA 0.573 5.143 4.570 0.000 0.000 0.398 492 c C 1.886 175.999 174.090 0.039 0.000 1.356 492 c CA 1.581 57.923 56.329 0.021 0.000 1.629 492 c CB -1.276 41.253 42.510 0.031 0.000 2.402 492 c HN 2.665 nan 8.230 nan 0.000 0.598 493 A N 4.373 127.202 122.820 0.014 0.000 2.979 493 A HA -0.085 4.236 4.320 0.000 0.000 0.260 493 A C 0.890 178.446 177.584 -0.046 0.000 1.282 493 A CA 1.249 53.297 52.037 0.018 0.000 0.971 493 A CB -2.126 16.946 19.000 0.120 0.000 1.124 493 A HN 1.853 nan 8.150 nan 0.000 0.826 494 G N -2.143 106.636 108.800 -0.036 0.000 2.535 494 G HA2 0.479 4.439 3.960 0.000 0.000 0.282 494 G HA3 0.479 4.439 3.960 0.000 0.000 0.282 494 G C -0.041 174.786 174.900 -0.123 0.000 1.350 494 G CA -0.359 44.710 45.100 -0.052 0.000 1.039 494 G HN 0.468 nan 8.290 nan 0.000 0.509 495 Y N -0.156 120.113 120.300 -0.052 0.000 2.578 495 Y HA 0.234 4.784 4.550 0.000 0.000 0.339 495 Y C 1.789 177.628 175.900 -0.100 0.000 1.231 495 Y CA 0.449 58.499 58.100 -0.085 0.000 1.461 495 Y CB 0.473 38.858 38.460 -0.125 0.000 1.323 495 Y HN 0.562 nan 8.280 nan 0.000 0.590 496 T N 0.239 114.825 114.554 0.054 0.000 2.828 496 T HA 0.119 4.470 4.350 0.000 0.000 0.290 496 T C 1.021 175.677 174.700 -0.073 0.000 1.019 496 T CA -0.814 61.263 62.100 -0.037 0.000 1.031 496 T CB 0.813 69.646 68.868 -0.059 0.000 1.001 496 T HN 0.671 nan 8.240 nan 0.000 0.531 497 L N 0.690 121.822 121.223 -0.152 0.000 2.042 497 L HA -0.056 4.284 4.340 0.000 0.000 0.210 497 L C 2.599 179.330 176.870 -0.232 0.000 1.076 497 L CA 1.841 56.511 54.840 -0.284 0.000 0.749 497 L CB -0.806 41.037 42.059 -0.360 0.000 0.893 497 L HN 0.726 nan 8.230 nan 0.000 0.432 498 E N -0.146 119.968 120.200 -0.143 0.000 2.150 498 E HA -0.212 4.139 4.350 0.000 0.000 0.193 498 E C 2.106 178.669 176.600 -0.062 0.000 0.985 498 E CA 1.345 57.689 56.400 -0.093 0.000 0.814 498 E CB -0.056 29.604 29.700 -0.067 0.000 0.752 498 E HN 0.690 nan 8.360 nan 0.000 0.466 499 E N 0.551 120.723 120.200 -0.046 0.000 2.107 499 E HA -0.059 4.291 4.350 0.000 0.000 0.191 499 E C 2.010 178.549 176.600 -0.101 0.000 0.982 499 E CA 0.801 57.185 56.400 -0.027 0.000 0.809 499 E CB -0.009 29.740 29.700 0.082 0.000 0.756 499 E HN 0.164 nan 8.360 nan 0.000 0.459 500 A N 1.609 124.361 122.820 -0.113 0.000 1.898 500 A HA -0.180 4.141 4.320 0.000 0.000 0.216 500 A C 1.949 179.501 177.584 -0.054 0.000 1.181 500 A CA 1.223 53.169 52.037 -0.152 0.000 0.620 500 A CB -0.196 18.749 19.000 -0.092 0.000 0.819 500 A HN 0.007 nan 8.150 nan 0.000 0.442 501 K N -0.816 119.589 120.400 0.008 0.000 2.026 501 K HA -0.107 4.213 4.320 0.000 0.000 0.208 501 K C 2.149 178.758 176.600 0.015 0.000 1.048 501 K CA 1.803 58.135 56.287 0.074 0.000 0.929 501 K CB -0.415 32.109 32.500 0.041 0.000 0.713 501 K HN 0.484 nan 8.250 nan 0.000 0.439 502 T N 1.071 115.612 114.554 -0.022 0.000 2.684 502 T HA -0.177 4.174 4.350 0.000 0.000 0.267 502 T C 1.965 176.643 174.700 -0.037 0.000 1.036 502 T CA 1.509 63.594 62.100 -0.024 0.000 1.148 502 T CB -0.276 68.574 68.868 -0.029 0.000 0.863 502 T HN 0.334 nan 8.240 nan 0.000 0.436 503 A N 0.995 123.762 122.820 -0.089 0.000 1.933 503 A HA 0.034 4.354 4.320 0.000 0.000 0.218 503 A C 2.307 179.847 177.584 -0.072 0.000 1.175 503 A CA 1.162 53.127 52.037 -0.119 0.000 0.628 503 A CB -0.771 18.084 19.000 -0.243 0.000 0.814 503 A HN 0.480 nan 8.150 nan 0.000 0.444 504 L N -1.182 119.995 121.223 -0.077 0.000 2.109 504 L HA -0.118 4.222 4.340 0.000 0.000 0.207 504 L C 2.507 179.469 176.870 0.152 0.000 1.086 504 L CA 1.344 56.171 54.840 -0.021 0.000 0.760 504 L CB -0.327 41.625 42.059 -0.179 0.000 0.910 504 L HN 0.338 nan 8.230 nan 0.000 0.437 505 K N -0.025 120.425 120.400 0.083 0.000 2.155 505 K HA -0.121 4.199 4.320 0.000 0.000 0.203 505 K C 2.080 178.717 176.600 0.061 0.000 1.052 505 K CA 0.895 57.229 56.287 0.079 0.000 0.948 505 K CB 0.081 32.610 32.500 0.047 0.000 0.728 505 K HN 0.172 nan 8.250 nan 0.000 0.448 506 K N 0.343 120.769 120.400 0.043 0.000 2.217 506 K HA -0.041 4.279 4.320 0.000 0.000 0.202 506 K C 0.966 177.594 176.600 0.047 0.000 1.051 506 K CA 0.205 56.510 56.287 0.030 0.000 0.952 506 K CB -0.058 32.447 32.500 0.008 0.000 0.736 506 K HN 0.143 nan 8.250 nan 0.000 0.453 507 C N 1.680 121.033 119.300 0.090 0.000 2.689 507 C HA 0.051 4.512 4.460 0.000 0.000 0.409 507 C C 1.460 176.495 174.990 0.075 0.000 1.293 507 C CA -0.060 59.031 59.018 0.123 0.000 2.136 507 C CB 0.115 28.030 27.740 0.291 0.000 2.719 507 C HN 0.405 nan 8.230 nan 0.000 0.644 508 K N 1.837 122.258 120.400 0.034 0.000 2.393 508 K HA 0.069 4.389 4.320 0.000 0.000 0.193 508 K C 0.794 177.343 176.600 -0.085 0.000 1.026 508 K CA 0.144 56.422 56.287 -0.015 0.000 1.064 508 K CB 0.173 32.668 32.500 -0.008 0.000 0.833 508 K HN 0.598 nan 8.250 nan 0.000 0.521 509 S N 0.960 116.570 115.700 -0.150 0.000 2.603 509 S HA 0.344 4.814 4.470 0.000 0.000 0.268 509 S C -0.118 174.087 174.600 -0.659 0.000 1.317 509 S CA -0.816 57.161 58.200 -0.371 0.000 1.012 509 S CB 1.359 64.330 63.200 -0.382 0.000 0.926 509 S HN 0.274 nan 8.310 nan 0.000 0.539 510 A N 1.973 124.434 122.820 -0.597 0.000 2.260 510 A HA 0.693 5.013 4.320 0.000 0.000 0.308 510 A C -0.960 176.235 177.584 -0.649 0.000 1.254 510 A CA -0.429 51.294 52.037 -0.522 0.000 0.874 510 A CB -0.224 18.581 19.000 -0.325 0.000 1.153 510 A HN 0.549 nan 8.150 nan 0.000 0.527 511 F N 1.025 120.855 119.950 -0.201 0.000 2.469 511 F HA 0.510 5.037 4.527 0.000 0.000 0.332 511 F C -0.667 174.901 175.800 -0.387 0.000 1.103 511 F CA -0.638 57.255 58.000 -0.178 0.000 0.979 511 F CB 1.622 40.577 39.000 -0.075 0.000 1.137 511 F HN 0.489 nan 8.300 nan 0.000 0.463 512 Y N 2.089 122.523 120.300 0.223 0.000 2.478 512 Y HA 0.512 5.062 4.550 0.001 0.000 0.329 512 Y C -0.407 175.526 175.900 0.056 0.000 0.967 512 Y CA -1.086 57.077 58.100 0.104 0.000 1.255 512 Y CB 1.152 39.658 38.460 0.077 0.000 1.103 512 Y HN 0.205 nan 8.280 nan 0.000 0.497 513 V N 5.643 125.599 119.914 0.071 0.000 2.385 513 V HA 0.232 4.352 4.120 0.000 0.000 0.269 513 V C 0.236 176.286 176.094 -0.073 0.000 1.043 513 V CA -0.787 61.437 62.300 -0.127 0.000 0.906 513 V CB 0.568 32.129 31.823 -0.438 0.000 0.995 513 V HN 0.607 nan 8.190 nan 0.000 0.467 514 L N 8.154 129.345 121.223 -0.053 0.000 2.397 514 L HA 0.374 4.714 4.340 0.000 0.000 0.271 514 L C -1.742 175.146 176.870 0.030 0.000 1.148 514 L CA -1.548 53.298 54.840 0.010 0.000 0.825 514 L CB 1.047 43.122 42.059 0.026 0.000 1.117 514 L HN 0.435 nan 8.230 nan 0.000 0.456 515 P HA 0.066 nan 4.420 nan 0.000 0.272 515 P C -0.586 176.805 177.300 0.151 0.000 1.223 515 P CA -0.461 62.737 63.100 0.164 0.000 0.784 515 P CB 0.857 32.629 31.700 0.120 0.000 0.923 516 S N 0.454 116.269 115.700 0.192 0.000 2.608 516 S HA 0.109 4.579 4.470 0.000 0.000 0.261 516 S C 0.310 174.970 174.600 0.100 0.000 1.314 516 S CA -0.766 57.523 58.200 0.150 0.000 0.992 516 S CB 0.377 63.661 63.200 0.139 0.000 0.935 516 S HN 0.625 nan 8.310 nan 0.000 0.564 517 E N 0.675 120.937 120.200 0.102 0.000 2.180 517 E HA 0.478 4.829 4.350 0.000 0.000 0.283 517 E C 0.101 176.733 176.600 0.054 0.000 1.061 517 E CA -0.327 56.125 56.400 0.087 0.000 0.861 517 E CB 1.009 30.785 29.700 0.127 0.000 1.056 517 E HN 0.731 nan 8.360 nan 0.000 0.407 518 A N 4.862 127.701 122.820 0.033 0.000 1.696 518 A HA 0.331 4.651 4.320 0.000 0.000 0.184 518 A C -2.037 175.544 177.584 -0.005 0.000 1.658 518 A CA -0.039 52.001 52.037 0.005 0.000 1.194 518 A CB -0.588 18.407 19.000 -0.008 0.000 1.036 518 A HN 0.647 nan 8.150 nan 0.000 0.579 525 I N 2.428 122.994 120.570 -0.006 0.000 2.453 525 I HA 0.723 4.893 4.170 0.000 0.000 0.300 525 I C 0.363 176.475 176.117 -0.008 0.000 1.159 525 I CA 0.090 61.386 61.300 -0.005 0.000 1.379 525 I CB -1.271 36.728 38.000 -0.001 0.000 1.460 525 I HN 0.419 nan 8.210 nan 0.000 0.601 526 L N 4.539 125.754 121.223 -0.014 0.000 2.381 526 L HA 0.761 5.101 4.340 0.000 0.000 0.268 526 L C 0.966 177.813 176.870 -0.039 0.000 0.997 526 L CA -0.818 54.012 54.840 -0.017 0.000 0.818 526 L CB 2.159 44.213 42.059 -0.009 0.000 1.310 526 L HN 0.531 nan 8.230 nan 0.000 0.416 527 G N 0.223 108.990 108.800 -0.054 0.000 3.936 527 G HA2 0.175 4.136 3.960 0.000 0.000 0.296 527 G HA3 0.175 4.136 3.960 0.000 0.000 0.296 527 G C 0.117 174.907 174.900 -0.182 0.000 1.121 527 G CA -0.085 44.948 45.100 -0.111 0.000 0.899 527 G HN 0.497 nan 8.290 nan 0.000 0.542 528 T N 1.496 115.965 114.554 -0.142 0.000 2.779 528 T HA 0.424 4.774 4.350 0.000 0.000 0.296 528 T C 0.502 175.024 174.700 -0.296 0.000 0.938 528 T CA -0.130 61.852 62.100 -0.197 0.000 1.119 528 T CB 1.581 70.412 68.868 -0.062 0.000 0.891 528 T HN 0.414 nan 8.240 nan 0.000 0.526 529 V N 0.388 120.026 119.914 -0.460 0.000 3.181 529 V HA 0.902 5.022 4.120 0.000 0.000 0.314 529 V C -0.075 175.750 176.094 -0.447 0.000 1.173 529 V CA -1.047 60.891 62.300 -0.603 0.000 1.052 529 V CB 2.231 33.249 31.823 -1.341 0.000 1.123 529 V HN 0.649 nan 8.190 nan 0.000 0.454 530 S N 1.411 116.908 115.700 -0.339 0.000 2.259 530 S HA 0.522 4.992 4.470 0.000 0.000 0.181 530 S C -1.563 173.112 174.600 0.125 0.000 1.589 530 S CA -0.421 57.718 58.200 -0.101 0.000 1.234 530 S CB -0.211 62.970 63.200 -0.031 0.000 1.119 530 S HN 0.628 nan 8.310 nan 0.000 0.458 531 W N 3.700 124.980 121.300 -0.034 0.000 2.573 531 W HA 0.442 5.103 4.660 0.000 0.000 0.326 531 W C 0.218 176.742 176.519 0.008 0.000 1.049 531 W CA -1.847 55.489 57.345 -0.016 0.000 1.220 531 W CB 0.573 30.015 29.460 -0.030 0.000 1.373 531 W HN 0.627 nan 8.180 nan 0.000 0.507 532 N N 0.780 119.619 118.700 0.233 0.000 2.347 532 N HA 0.148 4.888 4.740 0.000 0.000 0.253 532 N C 0.721 176.328 175.510 0.161 0.000 1.274 532 N CA -0.520 52.623 53.050 0.155 0.000 0.941 532 N CB 0.238 38.787 38.487 0.103 0.000 1.200 532 N HN 0.297 nan 8.380 nan 0.000 0.514 533 L N -0.517 120.789 121.223 0.139 0.000 2.042 533 L HA -0.084 4.256 4.340 0.000 0.000 0.210 533 L C 2.492 179.449 176.870 0.145 0.000 1.076 533 L CA 1.712 56.645 54.840 0.154 0.000 0.749 533 L CB -0.602 41.543 42.059 0.143 0.000 0.893 533 L HN 0.716 nan 8.230 nan 0.000 0.432 534 R N -0.231 120.330 120.500 0.101 0.000 2.083 534 R HA -0.204 4.136 4.340 0.000 0.000 0.237 534 R C 2.146 178.468 176.300 0.036 0.000 1.137 534 R CA 2.134 58.275 56.100 0.069 0.000 0.951 534 R CB -0.320 30.000 30.300 0.034 0.000 0.851 534 R HN 0.560 nan 8.270 nan 0.000 0.434 535 E N -0.042 120.157 120.200 -0.001 0.000 2.110 535 E HA -0.208 4.142 4.350 0.000 0.000 0.193 535 E C 2.143 178.683 176.600 -0.099 0.000 0.988 535 E CA 1.647 57.963 56.400 -0.141 0.000 0.804 535 E CB -0.097 29.465 29.700 -0.229 0.000 0.745 535 E HN 0.395 nan 8.360 nan 0.000 0.458 536 M N 0.231 119.909 119.600 0.130 0.000 2.175 536 M HA -0.139 4.342 4.480 0.000 0.000 0.264 536 M C 2.211 178.631 176.300 0.201 0.000 1.063 536 M CA 1.212 56.674 55.300 0.270 0.000 1.119 536 M CB -0.086 32.691 32.600 0.295 0.000 1.377 536 M HN 0.117 nan 8.290 nan 0.000 0.415 537 L N -0.527 120.795 121.223 0.165 0.000 2.093 537 L HA -0.117 4.223 4.340 0.000 0.000 0.208 537 L C 2.794 179.733 176.870 0.115 0.000 1.085 537 L CA 1.002 55.943 54.840 0.168 0.000 0.755 537 L CB -0.814 41.414 42.059 0.283 0.000 0.904 537 L HN 0.270 nan 8.230 nan 0.000 0.435 538 A N -0.491 122.370 122.820 0.069 0.000 1.902 538 A HA -0.292 4.028 4.320 0.000 0.000 0.217 538 A C 2.128 179.709 177.584 -0.005 0.000 1.181 538 A CA 1.943 53.989 52.037 0.015 0.000 0.623 538 A CB -0.805 18.168 19.000 -0.046 0.000 0.818 538 A HN 0.516 nan 8.150 nan 0.000 0.443 539 H N -0.062 118.939 119.070 -0.114 0.000 2.321 539 H HA 0.047 4.603 4.556 0.000 0.000 0.300 539 H C 2.149 177.467 175.328 -0.016 0.000 1.087 539 H CA 2.046 58.039 56.048 -0.091 0.000 1.319 539 H CB -0.262 29.439 29.762 -0.101 0.000 1.379 539 H HN 0.372 nan 8.280 nan 0.000 0.501 540 A N 0.386 123.192 122.820 -0.023 0.000 1.933 540 A HA -0.181 4.139 4.320 0.000 0.000 0.218 540 A C 2.349 179.831 177.584 -0.170 0.000 1.175 540 A CA 1.731 53.697 52.037 -0.118 0.000 0.628 540 A CB -0.610 18.335 19.000 -0.092 0.000 0.814 540 A HN 0.702 nan 8.150 nan 0.000 0.444 541 E N 0.193 120.323 120.200 -0.118 0.000 2.072 541 E HA -0.231 4.120 4.350 0.000 0.000 0.191 541 E C 2.066 178.609 176.600 -0.095 0.000 0.985 541 E CA 1.321 57.664 56.400 -0.096 0.000 0.801 541 E CB -0.151 29.556 29.700 0.012 0.000 0.750 541 E HN 0.871 nan 8.360 nan 0.000 0.452 542 E N -0.157 119.980 120.200 -0.105 0.000 2.072 542 E HA -0.139 4.211 4.350 0.000 0.000 0.190 542 E C 1.985 178.503 176.600 -0.136 0.000 0.982 542 E CA 1.651 57.988 56.400 -0.105 0.000 0.803 542 E CB -0.393 29.257 29.700 -0.083 0.000 0.755 542 E HN 0.242 nan 8.360 nan 0.000 0.453 543 T N -1.765 112.657 114.554 -0.219 0.000 3.067 543 T HA 0.090 4.440 4.350 0.000 0.000 0.261 543 T C 0.829 175.441 174.700 -0.147 0.000 1.110 543 T CA 0.041 62.015 62.100 -0.210 0.000 1.113 543 T CB 0.091 68.744 68.868 -0.359 0.000 0.917 543 T HN 0.043 nan 8.240 nan 0.000 0.499 544 R N 0.440 120.853 120.500 -0.145 0.000 3.875 544 R HA -0.098 4.242 4.340 0.000 0.000 0.321 544 R C -0.352 175.884 176.300 -0.107 0.000 1.196 544 R CA 0.552 56.581 56.100 -0.118 0.000 0.868 544 R CB -2.525 27.724 30.300 -0.086 0.000 1.333 544 R HN 0.573 nan 8.270 nan 0.000 0.522 545 K N 0.472 120.802 120.400 -0.116 0.000 2.219 545 K HA 0.252 4.572 4.320 0.000 0.000 0.258 545 K C 0.559 177.112 176.600 -0.079 0.000 1.008 545 K CA -0.730 55.513 56.287 -0.073 0.000 0.928 545 K CB 0.399 32.877 32.500 -0.037 0.000 0.983 545 K HN -0.088 nan 8.250 nan 0.000 0.484 546 L N 2.635 123.829 121.223 -0.048 0.000 2.331 546 L HA 0.199 4.539 4.340 0.000 0.000 0.278 546 L C -0.418 176.444 176.870 -0.014 0.000 1.106 546 L CA 0.624 55.440 54.840 -0.040 0.000 0.824 546 L CB 0.598 42.642 42.059 -0.026 0.000 1.142 546 L HN 0.578 nan 8.230 nan 0.000 0.443 547 M N 8.066 127.648 119.600 -0.029 0.000 2.065 547 M HA 0.462 4.942 4.480 0.000 0.000 0.332 547 M C -2.458 173.933 176.300 0.153 0.000 0.988 547 M CA -1.775 53.546 55.300 0.035 0.000 0.944 547 M CB 1.148 33.711 32.600 -0.062 0.000 1.357 547 M HN 0.384 nan 8.290 nan 0.000 0.388 548 P HA 0.163 nan 4.420 nan 0.000 0.267 548 P C -1.161 176.361 177.300 0.370 0.000 1.205 548 P CA 0.114 63.471 63.100 0.429 0.000 0.765 548 P CB 0.476 32.433 31.700 0.429 0.000 0.828 549 I N 2.583 123.274 120.570 0.202 0.000 2.607 549 I HA 0.107 4.278 4.170 0.000 0.000 0.290 549 I C -0.267 175.532 176.117 -0.530 0.000 1.129 549 I CA -0.793 60.490 61.300 -0.030 0.000 1.042 549 I CB 1.808 39.851 38.000 0.072 0.000 1.242 549 I HN 0.334 nan 8.210 nan 0.000 0.421 550 C N 6.760 125.667 119.300 -0.655 0.000 2.540 550 C HA 0.191 4.652 4.460 0.000 0.000 0.377 550 C C 1.991 176.817 174.990 -0.274 0.000 1.274 550 C CA -0.217 58.356 59.018 -0.742 0.000 1.718 550 C CB -0.660 26.878 27.740 -0.336 0.000 2.391 550 C HN 0.868 nan 8.230 nan 0.000 0.565 551 M N 2.620 122.085 119.600 -0.225 0.000 2.260 551 M HA -0.121 4.359 4.480 0.000 0.000 0.261 551 M C 1.203 177.401 176.300 -0.170 0.000 1.066 551 M CA 1.731 56.922 55.300 -0.182 0.000 1.082 551 M CB -0.123 32.363 32.600 -0.191 0.000 1.388 551 M HN 0.716 nan 8.290 nan 0.000 0.419 552 D N -0.406 119.909 120.400 -0.141 0.000 2.340 552 D HA 0.053 4.693 4.640 0.000 0.000 0.220 552 D C 0.010 176.254 176.300 -0.094 0.000 1.039 552 D CA 0.357 54.288 54.000 -0.114 0.000 0.866 552 D CB 0.211 40.947 40.800 -0.106 0.000 0.913 552 D HN 0.144 nan 8.370 nan 0.000 0.523 553 V N 2.060 121.923 119.914 -0.086 0.000 2.322 553 V HA 0.135 4.255 4.120 0.000 0.000 0.258 553 V C 1.573 177.634 176.094 -0.056 0.000 1.074 553 V CA -0.365 61.901 62.300 -0.057 0.000 0.909 553 V CB 0.785 32.590 31.823 -0.030 0.000 1.090 553 V HN -0.064 nan 8.190 nan 0.000 0.486 554 R N 3.296 123.761 120.500 -0.058 0.000 2.113 554 R HA -0.244 4.097 4.340 0.000 0.000 0.244 554 R C 2.295 178.570 176.300 -0.041 0.000 1.142 554 R CA 1.839 57.904 56.100 -0.058 0.000 0.953 554 R CB -0.312 29.956 30.300 -0.054 0.000 0.860 554 R HN 0.758 nan 8.270 nan 0.000 0.438 555 A N 0.720 123.526 122.820 -0.024 0.000 1.972 555 A HA -0.123 4.198 4.320 0.000 0.000 0.219 555 A C 2.099 179.687 177.584 0.006 0.000 1.169 555 A CA 1.191 53.223 52.037 -0.008 0.000 0.635 555 A CB -0.379 18.622 19.000 0.002 0.000 0.810 555 A HN 0.221 nan 8.150 nan 0.000 0.446 556 I N -1.053 119.522 120.570 0.008 0.000 2.333 556 I HA -0.189 3.982 4.170 0.000 0.000 0.246 556 I C 2.425 178.552 176.117 0.017 0.000 1.106 556 I CA 0.745 62.066 61.300 0.035 0.000 1.411 556 I CB -0.259 37.771 38.000 0.049 0.000 1.082 556 I HN 0.221 nan 8.210 nan 0.000 0.420 557 M N 0.590 120.169 119.600 -0.034 0.000 2.159 557 M HA -0.145 4.335 4.480 0.000 0.000 0.263 557 M C 2.592 178.855 176.300 -0.062 0.000 1.063 557 M CA 1.837 57.086 55.300 -0.086 0.000 1.110 557 M CB -1.458 31.052 32.600 -0.150 0.000 1.374 557 M HN 0.274 nan 8.290 nan 0.000 0.411 558 A N -0.194 122.601 122.820 -0.041 0.000 1.902 558 A HA -0.139 4.182 4.320 0.000 0.000 0.217 558 A C 2.345 179.927 177.584 -0.004 0.000 1.181 558 A CA 2.275 54.295 52.037 -0.029 0.000 0.623 558 A CB -1.142 17.843 19.000 -0.025 0.000 0.818 558 A HN 0.483 nan 8.150 nan 0.000 0.443 559 T N 0.440 115.005 114.554 0.018 0.000 2.708 559 T HA -0.123 4.227 4.350 0.000 0.000 0.266 559 T C 1.814 176.561 174.700 0.077 0.000 1.037 559 T CA 1.584 63.710 62.100 0.044 0.000 1.146 559 T CB -0.439 68.468 68.868 0.064 0.000 0.865 559 T HN 0.418 nan 8.240 nan 0.000 0.435 560 I N 0.996 121.633 120.570 0.111 0.000 2.127 560 I HA -0.233 3.937 4.170 0.000 0.000 0.241 560 I C 2.822 179.045 176.117 0.176 0.000 1.075 560 I CA 1.491 62.919 61.300 0.213 0.000 1.334 560 I CB -0.416 37.637 38.000 0.089 0.000 1.040 560 I HN 0.288 nan 8.210 nan 0.000 0.405 561 Q N -0.102 119.723 119.800 0.041 0.000 2.226 561 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 561 Q C 2.236 178.248 176.000 0.020 0.000 0.975 561 Q CA 1.123 56.929 55.803 0.005 0.000 0.866 561 Q CB 0.007 28.709 28.738 -0.060 0.000 0.915 561 Q HN 0.273 nan 8.270 nan 0.000 0.440 562 R N 0.366 120.873 120.500 0.012 0.000 2.100 562 R HA 0.022 4.363 4.340 0.000 0.000 0.220 562 R C 1.846 178.123 176.300 -0.039 0.000 1.091 562 R CA 1.040 57.135 56.100 -0.008 0.000 0.986 562 R CB 0.071 30.363 30.300 -0.013 0.000 0.888 562 R HN 0.013 nan 8.270 nan 0.000 0.444 563 K N -1.144 119.208 120.400 -0.080 0.000 2.116 563 K HA -0.033 4.287 4.320 0.000 0.000 0.203 563 K C -0.223 176.109 176.600 -0.446 0.000 1.052 563 K CA 1.014 57.119 56.287 -0.304 0.000 0.952 563 K CB 0.237 32.478 32.500 -0.431 0.000 0.729 563 K HN 0.095 nan 8.250 nan 0.000 0.446 564 Y N 1.708 122.115 120.300 0.178 0.000 2.635 564 Y HA 0.284 4.834 4.550 0.000 0.000 0.373 564 Y C -0.829 175.219 175.900 0.247 0.000 1.000 564 Y CA -0.946 57.330 58.100 0.293 0.000 1.219 564 Y CB 0.455 39.181 38.460 0.444 0.000 1.294 564 Y HN -0.234 nan 8.280 nan 0.000 0.612 565 K N 0.665 121.205 120.400 0.233 0.000 2.504 565 K HA 0.225 4.546 4.320 0.000 0.000 0.278 565 K C 1.187 177.899 176.600 0.186 0.000 1.025 565 K CA 1.484 57.858 56.287 0.145 0.000 1.093 565 K CB -0.039 32.517 32.500 0.094 0.000 0.873 565 K HN 0.810 nan 8.250 nan 0.000 0.483 566 G N 2.881 111.701 108.800 0.032 0.000 2.157 566 G HA2 -0.283 3.677 3.960 0.000 0.000 0.239 566 G HA3 -0.283 3.677 3.960 0.000 0.000 0.239 566 G C 0.145 174.835 174.900 -0.350 0.000 0.982 566 G CA -0.244 44.838 45.100 -0.029 0.000 0.650 566 G HN 0.640 nan 8.290 nan 0.000 0.527 567 I N 1.019 121.240 120.570 -0.582 0.000 2.598 567 I HA 0.290 4.460 4.170 0.000 0.000 0.284 567 I C 0.445 176.297 176.117 -0.441 0.000 1.140 567 I CA 0.048 60.827 61.300 -0.868 0.000 1.420 567 I CB 0.236 37.900 38.000 -0.561 0.000 1.387 567 I HN 0.057 nan 8.210 nan 0.000 0.553 568 K N 8.623 128.805 120.400 -0.365 0.000 2.257 568 K HA 0.381 4.702 4.320 0.000 0.000 0.270 568 K C -0.599 175.873 176.600 -0.213 0.000 1.098 568 K CA -0.331 55.828 56.287 -0.213 0.000 0.943 568 K CB 0.488 32.918 32.500 -0.117 0.000 1.316 568 K HN 0.576 nan 8.250 nan 0.000 0.447 569 I N 3.880 124.263 120.570 -0.313 0.000 2.517 569 I HA -0.047 4.123 4.170 0.000 0.000 0.285 569 I C 0.448 176.350 176.117 -0.358 0.000 1.106 569 I CA 0.448 61.447 61.300 -0.502 0.000 1.402 569 I CB 0.232 37.813 38.000 -0.698 0.000 1.399 569 I HN 0.603 nan 8.210 nan 0.000 0.535 570 Q N 6.600 126.230 119.800 -0.283 0.000 2.482 570 Q HA 0.328 4.668 4.340 0.000 0.000 0.286 570 Q C -1.133 174.839 176.000 -0.047 0.000 1.007 570 Q CA -0.856 54.863 55.803 -0.140 0.000 0.801 570 Q CB 1.960 30.660 28.738 -0.063 0.000 1.455 570 Q HN 0.620 nan 8.270 nan 0.000 0.398 571 E N 0.439 120.608 120.200 -0.052 0.000 2.442 571 E HA 0.369 4.719 4.350 0.000 0.000 0.262 571 E C 0.413 176.976 176.600 -0.061 0.000 1.004 571 E CA 1.839 58.213 56.400 -0.044 0.000 0.928 571 E CB 0.214 29.884 29.700 -0.050 0.000 0.937 571 E HN 0.889 nan 8.360 nan 0.000 0.446 572 G N 3.226 111.881 108.800 -0.241 0.000 2.512 572 G HA2 -0.250 3.710 3.960 0.000 0.000 0.240 572 G HA3 -0.250 3.710 3.960 0.000 0.000 0.240 572 G C -0.352 174.446 174.900 -0.170 0.000 1.246 572 G CA -0.314 44.566 45.100 -0.367 0.000 0.919 572 G HN 0.567 nan 8.290 nan 0.000 0.577 573 I N 1.035 121.642 120.570 0.062 0.000 2.533 573 I HA 0.402 4.572 4.170 0.000 0.000 0.284 573 I C 0.549 176.751 176.117 0.142 0.000 1.109 573 I CA 0.071 61.459 61.300 0.146 0.000 1.412 573 I CB 0.338 38.446 38.000 0.180 0.000 1.396 573 I HN 0.393 nan 8.210 nan 0.000 0.543 574 V N 5.768 125.788 119.914 0.176 0.000 2.462 574 V HA 0.188 4.308 4.120 0.000 0.000 0.288 574 V C -0.314 175.935 176.094 0.258 0.000 1.020 574 V CA -0.636 61.815 62.300 0.251 0.000 0.857 574 V CB 2.057 34.127 31.823 0.411 0.000 1.013 574 V HN 0.634 nan 8.190 nan 0.000 0.431 575 D N 3.966 124.483 120.400 0.195 0.000 2.456 575 D HA 0.273 4.913 4.640 0.000 0.000 0.219 575 D C -1.304 175.114 176.300 0.196 0.000 1.126 575 D CA -0.084 53.994 54.000 0.130 0.000 0.890 575 D CB 0.595 41.433 40.800 0.063 0.000 1.025 575 D HN 0.516 nan 8.370 nan 0.000 0.511 576 Y N 2.679 123.010 120.300 0.051 0.000 2.422 576 Y HA 0.411 4.961 4.550 0.001 0.000 0.344 576 Y C 0.943 176.799 175.900 -0.073 0.000 1.097 576 Y CA 0.267 58.402 58.100 0.058 0.000 1.307 576 Y CB 0.964 39.513 38.460 0.147 0.000 1.102 576 Y HN 0.496 nan 8.280 nan 0.000 0.520 577 G N 1.973 110.683 108.800 -0.150 0.000 2.990 577 G HA2 -0.282 3.678 3.960 0.000 0.000 0.225 577 G HA3 -0.282 3.678 3.960 0.000 0.000 0.225 577 G C -0.613 174.089 174.900 -0.330 0.000 1.304 577 G CA 0.333 45.330 45.100 -0.171 0.000 0.816 577 G HN 0.724 nan 8.290 nan 0.000 0.528 578 V N 1.426 120.975 119.914 -0.609 0.000 2.769 578 V HA 0.612 4.732 4.120 0.000 0.000 0.312 578 V C 0.393 176.079 176.094 -0.679 0.000 1.061 578 V CA -0.862 60.981 62.300 -0.761 0.000 0.931 578 V CB 1.839 32.893 31.823 -1.282 0.000 1.010 578 V HN 0.402 nan 8.190 nan 0.000 0.433 579 R N 3.159 123.378 120.500 -0.467 0.000 2.308 579 R HA 0.377 4.718 4.340 0.000 0.000 0.325 579 R C -1.142 174.973 176.300 -0.308 0.000 1.161 579 R CA -0.002 55.946 56.100 -0.253 0.000 1.022 579 R CB 0.103 30.323 30.300 -0.134 0.000 1.091 579 R HN 0.455 nan 8.270 nan 0.000 0.497 580 F N 1.781 121.621 119.950 -0.184 0.000 2.378 580 F HA 0.290 4.817 4.527 0.001 0.000 0.325 580 F C 0.253 175.886 175.800 -0.278 0.000 1.097 580 F CA -0.671 57.099 58.000 -0.384 0.000 1.079 580 F CB 0.702 39.135 39.000 -0.944 0.000 1.240 580 F HN 0.301 nan 8.300 nan 0.000 0.519 581 F N 3.193 123.031 119.950 -0.187 0.000 2.552 581 F HA 0.480 5.008 4.527 0.000 0.000 0.369 581 F C -1.427 174.335 175.800 -0.064 0.000 1.112 581 F CA -1.190 56.770 58.000 -0.067 0.000 1.129 581 F CB -0.003 39.025 39.000 0.048 0.000 1.360 581 F HN 0.140 nan 8.300 nan 0.000 0.473 582 F N 6.159 125.953 119.950 -0.260 0.000 2.472 582 F HA 0.303 4.831 4.527 0.000 0.000 0.364 582 F C -0.121 175.482 175.800 -0.330 0.000 1.090 582 F CA -0.375 57.461 58.000 -0.273 0.000 1.188 582 F CB 0.039 38.893 39.000 -0.245 0.000 1.105 582 F HN 0.422 nan 8.300 nan 0.000 0.536 583 Y N -0.288 120.022 120.300 0.016 0.000 2.602 583 Y HA 0.825 5.376 4.550 0.000 0.000 0.342 583 Y C -0.292 175.650 175.900 0.070 0.000 1.029 583 Y CA -1.613 56.499 58.100 0.019 0.000 1.080 583 Y CB 0.734 39.280 38.460 0.144 0.000 1.284 583 Y HN 0.523 nan 8.280 nan 0.000 0.485 584 T N -2.019 112.692 114.554 0.261 0.000 2.952 584 T HA 0.332 4.683 4.350 0.000 0.000 0.286 584 T C 0.742 175.550 174.700 0.179 0.000 1.024 584 T CA -0.252 61.920 62.100 0.120 0.000 1.029 584 T CB 1.319 70.213 68.868 0.044 0.000 1.094 584 T HN 0.925 nan 8.240 nan 0.000 0.515 585 S N -0.324 115.338 115.700 -0.063 0.000 2.561 585 S HA 0.016 4.486 4.470 0.000 0.000 0.225 585 S C 1.655 176.047 174.600 -0.346 0.000 0.977 585 S CA 0.122 58.059 58.200 -0.438 0.000 0.926 585 S CB -0.403 62.567 63.200 -0.384 0.000 0.769 585 S HN 0.780 nan 8.310 nan 0.000 0.533 586 K N 1.644 121.984 120.400 -0.100 0.000 2.044 586 K HA 0.058 4.378 4.320 0.000 0.000 0.204 586 K C 0.889 177.511 176.600 0.037 0.000 1.049 586 K CA 0.604 56.867 56.287 -0.040 0.000 0.945 586 K CB -0.108 32.379 32.500 -0.021 0.000 0.724 586 K HN 0.530 nan 8.250 nan 0.000 0.440 587 E N 2.041 122.307 120.200 0.111 0.000 2.417 587 E HA 0.042 4.392 4.350 0.000 0.000 0.261 587 E C -2.398 174.329 176.600 0.211 0.000 1.000 587 E CA -2.155 54.333 56.400 0.147 0.000 0.919 587 E CB 0.784 30.584 29.700 0.166 0.000 0.955 587 E HN 0.046 nan 8.360 nan 0.000 0.455 588 P HA -0.068 nan 4.420 nan 0.000 0.272 588 P C 0.628 177.915 177.300 -0.021 0.000 1.223 588 P CA -0.285 62.873 63.100 0.096 0.000 0.784 588 P CB 0.836 32.569 31.700 0.055 0.000 0.923 589 V N 2.159 121.978 119.914 -0.158 0.000 2.252 589 V HA -0.324 3.796 4.120 0.000 0.000 0.249 589 V C 2.453 178.479 176.094 -0.113 0.000 1.056 589 V CA 2.863 65.002 62.300 -0.269 0.000 1.022 589 V CB -1.870 29.811 31.823 -0.236 0.000 0.641 589 V HN 0.686 nan 8.190 nan 0.000 0.445 590 A N -0.621 122.182 122.820 -0.029 0.000 1.986 590 A HA -0.273 4.047 4.320 0.000 0.000 0.220 590 A C 2.554 180.118 177.584 -0.034 0.000 1.171 590 A CA 2.409 54.435 52.037 -0.018 0.000 0.640 590 A CB -0.734 18.271 19.000 0.009 0.000 0.811 590 A HN 0.521 nan 8.150 nan 0.000 0.451 591 S N -0.685 115.001 115.700 -0.024 0.000 2.387 591 S HA -0.064 4.406 4.470 0.000 0.000 0.226 591 S C 1.852 176.444 174.600 -0.013 0.000 1.026 591 S CA 1.175 59.370 58.200 -0.008 0.000 0.972 591 S CB -0.501 62.711 63.200 0.020 0.000 0.814 591 S HN 0.483 nan 8.310 nan 0.000 0.477 592 I N 1.169 121.709 120.570 -0.051 0.000 2.202 592 I HA -0.117 4.054 4.170 0.000 0.000 0.242 592 I C 2.188 178.229 176.117 -0.128 0.000 1.091 592 I CA 1.129 62.381 61.300 -0.079 0.000 1.368 592 I CB -0.341 37.491 38.000 -0.279 0.000 1.058 592 I HN 0.292 nan 8.210 nan 0.000 0.410 593 I N 0.329 120.820 120.570 -0.133 0.000 2.208 593 I HA -0.299 3.872 4.170 0.000 0.000 0.245 593 I C 2.490 178.539 176.117 -0.113 0.000 1.097 593 I CA 1.592 62.818 61.300 -0.123 0.000 1.363 593 I CB -0.467 37.478 38.000 -0.091 0.000 1.051 593 I HN 0.270 nan 8.210 nan 0.000 0.413 594 T N 0.300 114.803 114.554 -0.085 0.000 2.777 594 T HA -0.171 4.179 4.350 0.000 0.000 0.266 594 T C 1.901 176.555 174.700 -0.076 0.000 1.040 594 T CA 1.191 63.247 62.100 -0.074 0.000 1.141 594 T CB -0.110 68.729 68.868 -0.048 0.000 0.868 594 T HN 0.294 nan 8.240 nan 0.000 0.444 595 K N 0.569 120.928 120.400 -0.069 0.000 2.097 595 K HA 0.074 4.394 4.320 0.000 0.000 0.205 595 K C 2.163 178.639 176.600 -0.206 0.000 1.050 595 K CA 0.924 57.166 56.287 -0.074 0.000 0.938 595 K CB -0.221 32.300 32.500 0.036 0.000 0.718 595 K HN 0.290 nan 8.250 nan 0.000 0.442 596 L N 0.784 121.842 121.223 -0.276 0.000 2.131 596 L HA -0.116 4.224 4.340 0.000 0.000 0.206 596 L C 1.854 178.608 176.870 -0.192 0.000 1.087 596 L CA 0.640 55.287 54.840 -0.323 0.000 0.767 596 L CB -0.344 41.518 42.059 -0.329 0.000 0.917 596 L HN 0.149 nan 8.230 nan 0.000 0.441 597 N N -0.498 118.114 118.700 -0.147 0.000 2.166 597 N HA -0.178 4.563 4.740 0.000 0.000 0.186 597 N C 2.114 177.570 175.510 -0.089 0.000 1.019 597 N CA 1.588 54.571 53.050 -0.113 0.000 0.856 597 N CB -0.201 38.215 38.487 -0.118 0.000 0.993 597 N HN 0.212 nan 8.380 nan 0.000 0.426 598 S N 0.202 115.851 115.700 -0.085 0.000 2.368 598 S HA -0.015 4.455 4.470 0.000 0.000 0.224 598 S C 1.806 176.372 174.600 -0.057 0.000 1.029 598 S CA 0.487 58.653 58.200 -0.057 0.000 0.988 598 S CB -0.192 62.983 63.200 -0.041 0.000 0.838 598 S HN 0.091 nan 8.310 nan 0.000 0.462 599 L N 2.745 123.916 121.223 -0.087 0.000 2.265 599 L HA 0.136 4.477 4.340 0.000 0.000 0.215 599 L C 1.179 178.009 176.870 -0.068 0.000 1.117 599 L CA 0.819 55.610 54.840 -0.081 0.000 0.782 599 L CB -1.378 40.597 42.059 -0.139 0.000 0.914 599 L HN 0.471 nan 8.230 nan 0.000 0.441 600 N N 1.685 120.341 118.700 -0.074 0.000 2.726 600 N HA -0.227 4.514 4.740 0.000 0.000 0.287 600 N C -0.257 175.226 175.510 -0.045 0.000 1.052 600 N CA 0.998 54.015 53.050 -0.056 0.000 0.805 600 N CB -0.281 38.183 38.487 -0.038 0.000 0.944 600 N HN 0.715 nan 8.380 nan 0.000 0.574 601 E N 0.101 120.269 120.200 -0.054 0.000 2.413 601 E HA 0.575 4.926 4.350 0.000 0.000 0.277 601 E C -3.164 173.414 176.600 -0.036 0.000 0.958 601 E CA -2.009 54.367 56.400 -0.040 0.000 0.779 601 E CB 1.165 30.841 29.700 -0.039 0.000 1.278 601 E HN -0.073 nan 8.360 nan 0.000 0.456 602 P HA 0.078 nan 4.420 nan 0.000 0.264 602 P C -0.960 176.339 177.300 -0.003 0.000 1.193 602 P CA 0.353 63.451 63.100 -0.004 0.000 0.763 602 P CB 0.336 32.041 31.700 0.008 0.000 0.810 603 L N 2.558 123.788 121.223 0.011 0.000 2.323 603 L HA 0.770 5.110 4.340 0.000 0.000 0.265 603 L C -0.350 176.562 176.870 0.069 0.000 1.012 603 L CA -1.152 53.701 54.840 0.022 0.000 0.820 603 L CB 2.202 44.258 42.059 -0.006 0.000 1.334 603 L HN 0.061 nan 8.230 nan 0.000 0.427 604 V N 0.630 120.601 119.914 0.095 0.000 2.524 604 V HA 0.723 4.843 4.120 0.000 0.000 0.297 604 V C -0.831 175.334 176.094 0.120 0.000 1.035 604 V CA 0.253 62.635 62.300 0.138 0.000 0.867 604 V CB 1.874 33.875 31.823 0.297 0.000 1.004 604 V HN 0.909 nan 8.190 nan 0.000 0.426 605 T N 6.308 120.914 114.554 0.086 0.000 2.792 605 T HA 0.632 4.982 4.350 0.000 0.000 0.303 605 T C -0.756 173.986 174.700 0.070 0.000 1.310 605 T CA -0.524 61.641 62.100 0.109 0.000 1.007 605 T CB 1.801 70.735 68.868 0.109 0.000 1.335 605 T HN 0.661 nan 8.240 nan 0.000 0.504 606 M N 2.615 122.285 119.600 0.116 0.000 2.368 606 M HA 0.469 4.949 4.480 0.000 0.000 0.311 606 M C -2.258 174.100 176.300 0.096 0.000 1.168 606 M CA -2.134 53.219 55.300 0.089 0.000 1.044 606 M CB 1.354 34.054 32.600 0.167 0.000 1.506 606 M HN 0.362 nan 8.290 nan 0.000 0.475 607 P HA 0.111 nan 4.420 nan 0.000 0.265 607 P C -0.902 176.531 177.300 0.222 0.000 1.222 607 P CA 0.213 63.387 63.100 0.122 0.000 0.767 607 P CB -0.190 31.573 31.700 0.106 0.000 0.801 608 I N 2.998 123.665 120.570 0.161 0.000 2.662 608 I HA 0.086 4.256 4.170 0.000 0.000 0.285 608 I C 1.695 177.873 176.117 0.101 0.000 1.161 608 I CA 1.283 62.636 61.300 0.088 0.000 1.415 608 I CB -0.532 37.408 38.000 -0.099 0.000 1.385 608 I HN 0.726 nan 8.210 nan 0.000 0.552 609 G N 4.764 113.587 108.800 0.038 0.000 2.234 609 G HA2 -0.336 3.625 3.960 0.000 0.000 0.235 609 G HA3 -0.336 3.625 3.960 0.000 0.000 0.235 609 G C 0.231 175.221 174.900 0.150 0.000 0.997 609 G CA -0.416 44.601 45.100 -0.138 0.000 0.623 609 G HN 0.601 nan 8.290 nan 0.000 0.514 610 Y N 2.215 122.641 120.300 0.211 0.000 2.677 610 Y HA 0.335 4.885 4.550 0.001 0.000 0.335 610 Y C 1.774 177.771 175.900 0.162 0.000 1.162 610 Y CA 1.050 59.284 58.100 0.225 0.000 1.483 610 Y CB 0.180 38.759 38.460 0.199 0.000 1.209 610 Y HN 0.898 nan 8.280 nan 0.000 0.528 611 V N 1.812 121.580 119.914 -0.243 0.000 0.542 611 V HA -0.555 3.565 4.120 0.000 0.000 0.092 611 V C 2.050 178.096 176.094 -0.080 0.000 2.107 611 V CA 2.780 64.927 62.300 -0.256 0.000 3.514 611 V CB -2.317 29.278 31.823 -0.380 0.000 0.805 611 V HN 0.889 nan 8.190 nan 0.000 0.840 612 T N -1.299 113.260 114.554 0.009 0.000 2.685 612 T HA -0.315 4.035 4.350 0.000 0.000 0.268 612 T C 1.091 175.740 174.700 -0.086 0.000 1.034 612 T CA 2.843 64.968 62.100 0.042 0.000 1.149 612 T CB -0.446 68.554 68.868 0.220 0.000 0.860 612 T HN 0.835 nan 8.240 nan 0.000 0.449 613 H N 0.294 119.253 119.070 -0.186 0.000 2.592 613 H HA 0.524 5.080 4.556 0.001 0.000 0.279 613 H C 1.594 176.723 175.328 -0.331 0.000 1.089 613 H CA -0.305 55.554 56.048 -0.314 0.000 1.150 613 H CB 0.370 29.818 29.762 -0.524 0.000 1.575 613 H HN 0.618 nan 8.280 nan 0.000 0.547 614 G N -0.045 108.708 108.800 -0.077 0.000 2.175 614 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 614 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 614 G C -0.153 174.875 174.900 0.214 0.000 0.982 614 G CA -0.378 44.739 45.100 0.028 0.000 0.641 614 G HN 0.132 nan 8.290 nan 0.000 0.527 615 F N 2.159 122.164 119.950 0.092 0.000 2.389 615 F HA 0.477 5.004 4.527 0.000 0.000 0.337 615 F C 1.057 176.961 175.800 0.173 0.000 1.112 615 F CA -1.559 56.511 58.000 0.117 0.000 1.192 615 F CB 0.594 39.686 39.000 0.153 0.000 1.185 615 F HN 0.368 nan 8.300 nan 0.000 0.552 616 N N 1.752 120.661 118.700 0.349 0.000 2.448 616 N HA 0.121 4.862 4.740 0.000 0.000 0.274 616 N C 0.781 176.527 175.510 0.394 0.000 1.239 616 N CA -0.580 52.686 53.050 0.361 0.000 0.982 616 N CB 0.114 38.700 38.487 0.166 0.000 1.199 616 N HN 0.440 nan 8.380 nan 0.000 0.576 617 L N -0.126 121.256 121.223 0.265 0.000 2.042 617 L HA -0.114 4.226 4.340 0.000 0.000 0.210 617 L C 2.386 179.227 176.870 -0.050 0.000 1.076 617 L CA 1.890 56.716 54.840 -0.024 0.000 0.749 617 L CB -1.060 40.976 42.059 -0.039 0.000 0.893 617 L HN 0.879 nan 8.230 nan 0.000 0.432 618 E N -0.602 119.362 120.200 -0.392 0.000 2.058 618 E HA -0.268 4.082 4.350 0.000 0.000 0.194 618 E C 1.984 178.333 176.600 -0.420 0.000 0.997 618 E CA 1.725 57.633 56.400 -0.820 0.000 0.801 618 E CB -0.092 28.923 29.700 -1.141 0.000 0.746 618 E HN 0.625 nan 8.360 nan 0.000 0.450 619 E N -0.048 119.952 120.200 -0.334 0.000 2.106 619 E HA -0.144 4.206 4.350 0.000 0.000 0.192 619 E C 1.988 178.288 176.600 -0.500 0.000 0.984 619 E CA 0.873 56.982 56.400 -0.485 0.000 0.806 619 E CB -0.107 29.227 29.700 -0.610 0.000 0.750 619 E HN 0.387 nan 8.360 nan 0.000 0.458 620 A N 1.436 124.190 122.820 -0.109 0.000 1.898 620 A HA -0.088 4.232 4.320 0.000 0.000 0.216 620 A C 2.391 180.031 177.584 0.093 0.000 1.181 620 A CA 1.583 53.734 52.037 0.191 0.000 0.620 620 A CB -0.684 18.548 19.000 0.387 0.000 0.819 620 A HN 0.290 nan 8.150 nan 0.000 0.442 621 A N -0.108 122.717 122.820 0.008 0.000 1.877 621 A HA -0.185 4.135 4.320 0.000 0.000 0.216 621 A C 2.249 179.723 177.584 -0.182 0.000 1.186 621 A CA 1.550 53.466 52.037 -0.201 0.000 0.620 621 A CB -0.508 18.201 19.000 -0.485 0.000 0.822 621 A HN 0.536 nan 8.150 nan 0.000 0.443 622 R N -1.259 119.126 120.500 -0.191 0.000 2.096 622 R HA -0.145 4.195 4.340 0.000 0.000 0.235 622 R C 2.216 178.440 176.300 -0.127 0.000 1.127 622 R CA 1.489 57.485 56.100 -0.173 0.000 0.968 622 R CB -0.727 29.444 30.300 -0.214 0.000 0.861 622 R HN 0.602 nan 8.270 nan 0.000 0.440 623 c N 0.343 118.871 118.600 -0.120 0.000 2.457 623 c HA 0.025 4.596 4.570 0.000 0.000 0.278 623 c C 2.598 176.685 174.090 -0.005 0.000 1.309 623 c CA 0.384 56.691 56.329 -0.037 0.000 1.735 623 c CB -0.439 42.109 42.510 0.064 0.000 1.992 623 c HN 0.445 nan 8.230 nan 0.000 0.493 624 M N 0.389 119.996 119.600 0.012 0.000 2.446 624 M HA -0.072 4.409 4.480 0.000 0.000 0.263 624 M C 2.071 178.369 176.300 -0.004 0.000 1.066 624 M CA 1.252 56.571 55.300 0.032 0.000 1.087 624 M CB -1.105 31.569 32.600 0.124 0.000 1.406 624 M HN 0.447 nan 8.290 nan 0.000 0.459 625 R N -0.550 119.929 120.500 -0.034 0.000 2.127 625 R HA -0.076 4.264 4.340 0.000 0.000 0.238 625 R C 2.026 178.309 176.300 -0.029 0.000 1.134 625 R CA 1.515 57.594 56.100 -0.036 0.000 0.975 625 R CB -0.385 29.889 30.300 -0.043 0.000 0.865 625 R HN 0.306 nan 8.270 nan 0.000 0.447 626 S N 0.647 116.327 115.700 -0.034 0.000 2.561 626 S HA 0.005 4.475 4.470 0.000 0.000 0.225 626 S C 0.454 175.004 174.600 -0.083 0.000 0.977 626 S CA -0.034 58.133 58.200 -0.055 0.000 0.926 626 S CB 0.020 63.195 63.200 -0.042 0.000 0.769 626 S HN 0.090 nan 8.310 nan 0.000 0.533 627 L N 2.550 123.738 121.223 -0.058 0.000 2.313 627 L HA 0.315 4.655 4.340 0.000 0.000 0.282 627 L C 0.889 177.722 176.870 -0.061 0.000 1.092 627 L CA 0.244 55.046 54.840 -0.064 0.000 0.831 627 L CB 0.508 42.542 42.059 -0.042 0.000 1.159 627 L HN -0.097 nan 8.230 nan 0.000 0.442 628 R N 3.521 123.974 120.500 -0.079 0.000 2.316 628 R HA 0.391 4.732 4.340 0.000 0.000 0.201 628 R C 0.445 176.718 176.300 -0.046 0.000 0.888 628 R CA 0.213 56.275 56.100 -0.064 0.000 1.041 628 R CB 0.261 30.507 30.300 -0.090 0.000 1.115 628 R HN 0.720 nan 8.270 nan 0.000 0.559 629 A N 3.691 126.477 122.820 -0.057 0.000 2.498 629 A HA 0.197 4.517 4.320 0.000 0.000 0.239 629 A C -2.083 175.481 177.584 -0.032 0.000 1.068 629 A CA -0.982 51.025 52.037 -0.049 0.000 0.766 629 A CB -0.308 18.649 19.000 -0.071 0.000 1.003 629 A HN -0.022 nan 8.150 nan 0.000 0.497 630 P HA 0.332 nan 4.420 nan 0.000 0.267 630 P C -0.590 176.707 177.300 -0.005 0.000 1.209 630 P CA 0.475 63.570 63.100 -0.008 0.000 0.763 630 P CB 0.784 32.484 31.700 0.000 0.000 0.816 631 A N 3.559 126.376 122.820 -0.005 0.000 2.449 631 A HA 0.540 4.860 4.320 0.000 0.000 0.302 631 A C -0.929 176.641 177.584 -0.023 0.000 1.048 631 A CA -0.678 51.356 52.037 -0.005 0.000 0.708 631 A CB 1.611 20.605 19.000 -0.009 0.000 1.274 631 A HN 0.290 nan 8.150 nan 0.000 0.410 632 V N 2.411 122.306 119.914 -0.031 0.000 2.370 632 V HA 0.448 4.568 4.120 0.000 0.000 0.279 632 V C -0.386 175.620 176.094 -0.147 0.000 1.029 632 V CA -0.320 61.901 62.300 -0.132 0.000 0.870 632 V CB 1.319 33.045 31.823 -0.163 0.000 0.984 632 V HN 0.636 nan 8.190 nan 0.000 0.451 633 V N 4.210 123.998 119.914 -0.209 0.000 2.409 633 V HA 0.442 4.562 4.120 0.000 0.000 0.291 633 V C 0.151 176.048 176.094 -0.327 0.000 1.020 633 V CA -0.324 61.852 62.300 -0.208 0.000 0.848 633 V CB 1.833 33.560 31.823 -0.160 0.000 0.990 633 V HN 0.819 nan 8.190 nan 0.000 0.430 634 S N 4.397 119.943 115.700 -0.258 0.000 2.429 634 S HA 0.702 5.172 4.470 0.000 0.000 0.302 634 S C -0.335 174.130 174.600 -0.225 0.000 1.115 634 S CA -0.540 57.509 58.200 -0.252 0.000 1.095 634 S CB 1.120 64.259 63.200 -0.101 0.000 0.987 634 S HN 0.851 nan 8.310 nan 0.000 0.474 635 V N 3.344 123.098 119.914 -0.266 0.000 3.096 635 V HA 0.631 4.751 4.120 0.000 0.000 0.319 635 V C 1.297 177.342 176.094 -0.082 0.000 1.082 635 V CA -0.471 61.692 62.300 -0.230 0.000 1.022 635 V CB 0.761 32.387 31.823 -0.327 0.000 1.103 635 V HN 0.817 nan 8.190 nan 0.000 0.455 636 S N 1.612 117.297 115.700 -0.024 0.000 2.426 636 S HA -0.083 4.387 4.470 0.000 0.000 0.220 636 S C 1.062 175.681 174.600 0.033 0.000 1.040 636 S CA 1.741 59.968 58.200 0.045 0.000 1.094 636 S CB -0.522 62.734 63.200 0.094 0.000 1.072 636 S HN 1.281 nan 8.310 nan 0.000 0.415 637 S N 1.018 116.731 115.700 0.022 0.000 2.718 637 S HA 0.460 4.930 4.470 0.000 0.000 0.300 637 S C -2.564 172.036 174.600 -0.001 0.000 1.117 637 S CA -1.454 56.759 58.200 0.022 0.000 1.002 637 S CB 1.053 64.270 63.200 0.029 0.000 1.092 637 S HN -0.032 nan 8.310 nan 0.000 0.542 638 P HA -0.004 nan 4.420 nan 0.000 0.223 638 P C 0.461 177.752 177.300 -0.016 0.000 1.151 638 P CA 0.920 64.015 63.100 -0.008 0.000 0.787 638 P CB -0.057 31.647 31.700 0.007 0.000 0.788 639 D N -0.416 119.980 120.400 -0.007 0.000 2.224 639 D HA -0.061 4.579 4.640 0.000 0.000 0.205 639 D C 1.759 178.047 176.300 -0.019 0.000 0.965 639 D CA 1.023 55.017 54.000 -0.010 0.000 0.852 639 D CB -0.246 40.556 40.800 0.003 0.000 0.947 639 D HN 0.148 nan 8.370 nan 0.000 0.494 640 A N 1.005 123.815 122.820 -0.018 0.000 2.067 640 A HA 0.003 4.323 4.320 0.000 0.000 0.217 640 A C 2.490 180.055 177.584 -0.032 0.000 1.156 640 A CA 0.279 52.302 52.037 -0.022 0.000 0.683 640 A CB -0.403 18.583 19.000 -0.023 0.000 0.808 640 A HN 0.065 nan 8.150 nan 0.000 0.455 641 V N 0.855 120.739 119.914 -0.049 0.000 2.231 641 V HA -0.304 3.817 4.120 0.000 0.000 0.248 641 V C 3.090 179.173 176.094 -0.019 0.000 1.054 641 V CA 2.722 64.993 62.300 -0.048 0.000 1.015 641 V CB -1.494 30.287 31.823 -0.069 0.000 0.638 641 V HN 0.819 nan 8.190 nan 0.000 0.444 642 T N -2.630 111.895 114.554 -0.049 0.000 2.777 642 T HA -0.209 4.141 4.350 0.000 0.000 0.266 642 T C 1.792 176.408 174.700 -0.142 0.000 1.040 642 T CA 1.978 64.034 62.100 -0.074 0.000 1.141 642 T CB -0.882 67.945 68.868 -0.068 0.000 0.868 642 T HN 0.491 nan 8.240 nan 0.000 0.444 643 T N 0.969 115.420 114.554 -0.172 0.000 2.652 643 T HA -0.139 4.211 4.350 0.000 0.000 0.267 643 T C 1.520 175.890 174.700 -0.550 0.000 1.039 643 T CA 1.730 63.608 62.100 -0.370 0.000 1.153 643 T CB -0.810 67.923 68.868 -0.226 0.000 0.863 643 T HN 0.527 nan 8.240 nan 0.000 0.428 644 Y N 2.682 122.792 120.300 -0.316 0.000 2.165 644 Y HA -0.196 4.355 4.550 0.000 0.000 0.286 644 Y C 2.289 178.109 175.900 -0.134 0.000 1.155 644 Y CA 1.372 59.384 58.100 -0.148 0.000 1.164 644 Y CB -0.443 37.965 38.460 -0.087 0.000 0.978 644 Y HN 0.108 nan 8.280 nan 0.000 0.513 645 N N 0.196 118.873 118.700 -0.038 0.000 2.166 645 N HA -0.136 4.605 4.740 0.000 0.000 0.186 645 N C 2.057 177.467 175.510 -0.167 0.000 1.019 645 N CA 1.340 54.337 53.050 -0.088 0.000 0.856 645 N CB -1.076 37.395 38.487 -0.027 0.000 0.993 645 N HN 0.562 nan 8.380 nan 0.000 0.426 646 G N 0.209 108.873 108.800 -0.227 0.000 2.446 646 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 646 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 646 G C 1.092 175.892 174.900 -0.166 0.000 1.168 646 G CA 0.703 45.666 45.100 -0.229 0.000 0.771 646 G HN 0.293 nan 8.290 nan 0.000 0.551 647 Y N -0.202 119.994 120.300 -0.174 0.000 2.293 647 Y HA 0.102 4.653 4.550 0.001 0.000 0.291 647 Y C 2.493 178.233 175.900 -0.266 0.000 1.137 647 Y CA 0.224 58.197 58.100 -0.212 0.000 1.202 647 Y CB -0.799 37.517 38.460 -0.239 0.000 0.990 647 Y HN 0.179 nan 8.280 nan 0.000 0.537 648 L N -1.010 120.090 121.223 -0.206 0.000 2.131 648 L HA -0.090 4.250 4.340 0.000 0.000 0.206 648 L C 2.352 179.146 176.870 -0.128 0.000 1.087 648 L CA 1.970 56.664 54.840 -0.243 0.000 0.767 648 L CB -0.812 41.032 42.059 -0.359 0.000 0.917 648 L HN 0.172 nan 8.230 nan 0.000 0.441 649 T N -1.922 112.571 114.554 -0.102 0.000 3.043 649 T HA 0.034 4.384 4.350 0.000 0.000 0.263 649 T C 1.257 175.928 174.700 -0.048 0.000 1.094 649 T CA 0.669 62.730 62.100 -0.065 0.000 1.127 649 T CB -0.114 68.719 68.868 -0.059 0.000 0.905 649 T HN 0.368 nan 8.240 nan 0.000 0.490 650 S N 0.446 116.119 115.700 -0.045 0.000 2.612 650 S HA 0.121 4.591 4.470 0.000 0.000 0.253 650 S C 1.857 176.430 174.600 -0.045 0.000 1.346 650 S CA 0.337 58.518 58.200 -0.033 0.000 0.976 650 S CB 0.576 63.772 63.200 -0.007 0.000 0.949 650 S HN 0.638 nan 8.310 nan 0.000 0.584 651 S N 1.420 117.089 115.700 -0.051 0.000 2.325 651 S HA 0.025 4.495 4.470 0.000 0.000 0.213 651 S C 1.411 175.943 174.600 -0.113 0.000 1.031 651 S CA 0.863 59.017 58.200 -0.077 0.000 0.984 651 S CB -0.963 62.189 63.200 -0.079 0.000 0.939 651 S HN 0.630 nan 8.310 nan 0.000 0.438 652 S N 0.000 115.631 115.700 -0.115 0.000 2.498 652 S HA 0.000 4.470 4.470 0.000 0.000 0.327 652 S CA 0.000 58.119 58.200 -0.134 0.000 1.107 652 S CB 0.000 63.127 63.200 -0.121 0.000 0.593 652 S HN 0.000 nan 8.310 nan 0.000 0.517