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_A DATA FIRST_RESID 389 DATA SEQUENCE KIKACIDEVT TTLEETKFLT NKLLLFADIN GKLYHDSQNM LRGEDMSFLE DATA SEQUENCE KDAPYMVGDV ITSGDITCVV IPSKKAGGTT EMLSRALKKV PVDEYITTYP DATA SEQUENCE GQGcAGYTLE EAKTALKKCK SAFYVLPSXX XXXXXEILGT VSWNLREMLA DATA SEQUENCE HAEETRKLMP ICMDVRAIMA TIQRKYKGIK IQEGIVDYGV RFFFYTSKEP DATA SEQUENCE VASIITKLNS LNEPLVTMPI GYVTHGFNLE EAARcMRSLR APAVVSVSSP DATA SEQUENCE DAVTTYNGYL TSSS 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 389 K HA 0.000 nan 4.320 nan 0.000 0.191 389 K C 0.000 176.640 176.600 0.067 0.000 0.988 389 K CA 0.000 56.299 56.287 0.020 0.000 0.838 389 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 390 I N 2.948 123.550 120.570 0.054 0.000 2.307 390 I HA 0.157 4.329 4.170 0.004 0.000 0.287 390 I C 0.813 176.903 176.117 -0.046 0.000 1.054 390 I CA -0.520 60.803 61.300 0.038 0.000 1.218 390 I CB 1.060 39.100 38.000 0.068 0.000 1.398 390 I HN 0.488 nan 8.210 nan 0.000 0.475 391 K N 4.324 124.616 120.400 -0.180 0.000 2.155 391 K HA 0.264 4.587 4.320 0.004 0.000 0.203 391 K C 0.253 176.841 176.600 -0.021 0.000 1.052 391 K CA 0.531 56.708 56.287 -0.183 0.000 0.948 391 K CB 0.258 32.486 32.500 -0.453 0.000 0.728 391 K HN 0.751 nan 8.250 nan 0.000 0.448 392 A N -1.517 121.308 122.820 0.008 0.000 2.590 392 A HA 0.360 4.683 4.320 0.004 0.000 0.294 392 A C -1.406 176.251 177.584 0.122 0.000 1.046 392 A CA -0.931 51.182 52.037 0.126 0.000 0.684 392 A CB 0.504 19.654 19.000 0.250 0.000 1.279 392 A HN 0.101 nan 8.150 nan 0.000 0.415 393 C N 1.963 121.329 119.300 0.109 0.000 2.388 393 C HA 0.706 5.169 4.460 0.004 0.000 0.362 393 C C 0.311 175.364 174.990 0.104 0.000 1.266 393 C CA -0.519 58.558 59.018 0.098 0.000 2.028 393 C CB -0.901 26.908 27.740 0.116 0.000 2.440 393 C HN 0.553 nan 8.230 nan 0.000 0.547 394 I N 6.092 126.717 120.570 0.091 0.000 2.234 394 I HA 0.169 4.341 4.170 0.004 0.000 0.287 394 I C 0.550 176.705 176.117 0.064 0.000 1.131 394 I CA 0.111 61.459 61.300 0.079 0.000 1.335 394 I CB -0.096 37.947 38.000 0.073 0.000 1.511 394 I HN 0.721 nan 8.210 nan 0.000 0.588 395 D N 1.963 122.402 120.400 0.065 0.000 2.349 395 D HA -0.120 4.522 4.640 0.004 0.000 0.224 395 D C 0.834 177.159 176.300 0.042 0.000 1.029 395 D CA 0.244 54.277 54.000 0.056 0.000 0.879 395 D CB 0.061 40.896 40.800 0.057 0.000 0.906 395 D HN 0.327 nan 8.370 nan 0.000 0.528 396 E N -1.599 118.625 120.200 0.039 0.000 4.005 396 E HA -0.206 4.147 4.350 0.004 0.000 0.349 396 E C 1.371 177.988 176.600 0.028 0.000 0.635 396 E CA 1.067 57.484 56.400 0.030 0.000 1.238 396 E CB -1.584 28.131 29.700 0.024 0.000 1.698 396 E HN 0.418 nan 8.360 nan 0.000 0.418 397 V N 0.197 120.129 119.914 0.031 0.000 2.326 397 V HA -0.086 4.037 4.120 0.004 0.000 0.237 397 V C 2.294 178.406 176.094 0.030 0.000 1.044 397 V CA 2.188 64.505 62.300 0.028 0.000 1.035 397 V CB -0.725 31.114 31.823 0.028 0.000 0.675 397 V HN 0.235 nan 8.190 nan 0.000 0.470 398 T N 0.262 114.838 114.554 0.037 0.000 2.735 398 T HA -0.011 4.342 4.350 0.004 0.000 0.256 398 T C 0.773 175.499 174.700 0.044 0.000 1.042 398 T CA 1.478 63.602 62.100 0.040 0.000 1.147 398 T CB -0.207 68.689 68.868 0.047 0.000 0.865 398 T HN 0.539 nan 8.240 nan 0.000 0.421 399 T N 2.613 117.198 114.554 0.052 0.000 2.856 399 T HA 0.592 4.945 4.350 0.004 0.000 0.283 399 T C -0.192 174.532 174.700 0.039 0.000 1.008 399 T CA -0.958 61.173 62.100 0.052 0.000 0.997 399 T CB 1.874 70.790 68.868 0.080 0.000 0.992 399 T HN 0.403 nan 8.240 nan 0.000 0.454 400 T N 0.050 114.619 114.554 0.025 0.000 2.932 400 T HA 0.537 4.890 4.350 0.004 0.000 0.289 400 T C 1.004 175.698 174.700 -0.009 0.000 1.039 400 T CA -0.928 61.180 62.100 0.014 0.000 1.024 400 T CB 1.407 70.284 68.868 0.016 0.000 1.090 400 T HN 0.256 nan 8.240 nan 0.000 0.496 401 L N 1.142 122.354 121.223 -0.019 0.000 1.976 401 L HA 0.021 4.364 4.340 0.004 0.000 0.209 401 L C 2.537 179.349 176.870 -0.096 0.000 1.071 401 L CA 1.891 56.703 54.840 -0.046 0.000 0.746 401 L CB -0.949 41.089 42.059 -0.035 0.000 0.890 401 L HN 0.763 nan 8.230 nan 0.000 0.432 402 E N -0.053 120.088 120.200 -0.098 0.000 2.209 402 E HA -0.268 4.084 4.350 0.004 0.000 0.196 402 E C 1.965 178.422 176.600 -0.239 0.000 0.993 402 E CA 1.366 57.659 56.400 -0.179 0.000 0.819 402 E CB -0.225 29.399 29.700 -0.127 0.000 0.745 402 E HN 0.827 nan 8.360 nan 0.000 0.477 403 E N 0.857 121.029 120.200 -0.046 0.000 2.112 403 E HA -0.119 4.233 4.350 0.004 0.000 0.190 403 E C 1.965 178.596 176.600 0.052 0.000 0.979 403 E CA 1.600 58.084 56.400 0.139 0.000 0.814 403 E CB -0.383 29.404 29.700 0.144 0.000 0.762 403 E HN 0.192 nan 8.360 nan 0.000 0.460 404 T N -0.650 113.838 114.554 -0.111 0.000 2.867 404 T HA -0.028 4.325 4.350 0.004 0.000 0.268 404 T C 1.806 176.360 174.700 -0.244 0.000 1.057 404 T CA 0.626 62.569 62.100 -0.262 0.000 1.136 404 T CB -0.122 68.567 68.868 -0.298 0.000 0.874 404 T HN -0.035 nan 8.240 nan 0.000 0.466 405 K N 0.370 120.623 120.400 -0.245 0.000 2.360 405 K HA 0.029 4.352 4.320 0.004 0.000 0.201 405 K C 1.568 178.001 176.600 -0.278 0.000 1.046 405 K CA 0.650 56.775 56.287 -0.271 0.000 0.945 405 K CB -0.484 31.827 32.500 -0.315 0.000 0.750 405 K HN 0.471 nan 8.250 nan 0.000 0.464 406 F N 0.775 120.660 119.950 -0.108 0.000 2.325 406 F HA -0.050 4.478 4.527 0.003 0.000 0.299 406 F C 2.063 177.801 175.800 -0.103 0.000 1.090 406 F CA 0.742 58.687 58.000 -0.091 0.000 1.392 406 F CB -0.425 38.525 39.000 -0.083 0.000 1.053 406 F HN -0.102 nan 8.300 nan 0.000 0.521 407 L N -1.958 119.275 121.223 0.016 0.000 2.127 407 L HA 0.090 4.432 4.340 0.004 0.000 0.203 407 L C 0.919 177.760 176.870 -0.048 0.000 1.080 407 L CA 1.025 55.835 54.840 -0.051 0.000 0.768 407 L CB -0.579 41.366 42.059 -0.190 0.000 0.924 407 L HN 0.035 nan 8.230 nan 0.000 0.444 408 T N -1.893 112.615 114.554 -0.076 0.000 2.885 408 T HA 0.221 4.573 4.350 0.004 0.000 0.322 408 T C -0.469 174.191 174.700 -0.066 0.000 1.387 408 T CA -0.568 61.496 62.100 -0.060 0.000 1.041 408 T CB 1.826 70.667 68.868 -0.045 0.000 1.287 408 T HN -0.063 nan 8.240 nan 0.000 0.491 409 N N 0.946 119.610 118.700 -0.060 0.000 2.220 409 N HA 0.277 5.020 4.740 0.004 0.000 0.195 409 N C -0.252 175.245 175.510 -0.022 0.000 1.123 409 N CA 0.038 53.058 53.050 -0.051 0.000 0.874 409 N CB 0.365 38.820 38.487 -0.053 0.000 0.995 409 N HN 0.427 nan 8.380 nan 0.000 0.498 410 K N 0.861 121.246 120.400 -0.024 0.000 2.322 410 K HA 0.223 4.545 4.320 0.004 0.000 0.283 410 K C -0.595 176.100 176.600 0.158 0.000 1.042 410 K CA 0.059 56.366 56.287 0.033 0.000 0.958 410 K CB 1.202 33.644 32.500 -0.096 0.000 0.984 410 K HN 0.098 nan 8.250 nan 0.000 0.473 411 L N 3.702 125.027 121.223 0.170 0.000 2.334 411 L HA 0.441 4.784 4.340 0.004 0.000 0.276 411 L C -0.717 176.219 176.870 0.110 0.000 1.014 411 L CA -1.228 53.694 54.840 0.138 0.000 0.815 411 L CB 1.158 43.243 42.059 0.044 0.000 1.268 411 L HN 0.390 nan 8.230 nan 0.000 0.428 412 L N 4.352 125.552 121.223 -0.039 0.000 2.295 412 L HA 0.510 4.852 4.340 0.004 0.000 0.281 412 L C -0.756 175.736 176.870 -0.632 0.000 1.018 412 L CA 0.048 54.662 54.840 -0.377 0.000 0.841 412 L CB 0.869 42.599 42.059 -0.547 0.000 1.218 412 L HN 0.416 nan 8.230 nan 0.000 0.424 413 L N 4.386 125.276 121.223 -0.554 0.000 2.344 413 L HA 0.523 4.866 4.340 0.004 0.000 0.272 413 L C -0.925 175.512 176.870 -0.722 0.000 1.035 413 L CA -0.587 53.931 54.840 -0.536 0.000 0.807 413 L CB 1.283 43.223 42.059 -0.199 0.000 1.237 413 L HN 0.396 nan 8.230 nan 0.000 0.442 414 F N 1.052 120.987 119.950 -0.026 0.000 2.444 414 F HA 0.682 5.211 4.527 0.003 0.000 0.342 414 F C 0.440 176.354 175.800 0.190 0.000 1.121 414 F CA -0.534 57.464 58.000 -0.003 0.000 0.997 414 F CB 1.649 40.559 39.000 -0.149 0.000 1.130 414 F HN 0.428 nan 8.300 nan 0.000 0.454 415 A N 1.929 124.935 122.820 0.310 0.000 2.387 415 A HA 0.773 5.095 4.320 0.004 0.000 0.303 415 A C -0.970 176.799 177.584 0.308 0.000 1.145 415 A CA -0.707 51.477 52.037 0.246 0.000 0.801 415 A CB 1.063 20.084 19.000 0.034 0.000 1.342 415 A HN 0.689 nan 8.150 nan 0.000 0.440 416 D N -0.644 119.852 120.400 0.160 0.000 2.529 416 D HA 0.329 4.972 4.640 0.004 0.000 0.273 416 D C 0.970 177.360 176.300 0.150 0.000 1.197 416 D CA -0.656 53.428 54.000 0.141 0.000 1.070 416 D CB 0.223 41.008 40.800 -0.026 0.000 1.134 416 D HN 0.138 nan 8.370 nan 0.000 0.590 417 I N 0.021 120.676 120.570 0.141 0.000 2.335 417 I HA -0.206 3.966 4.170 0.004 0.000 0.251 417 I C 1.224 177.441 176.117 0.166 0.000 1.129 417 I CA 1.049 62.447 61.300 0.163 0.000 1.402 417 I CB -1.137 36.928 38.000 0.108 0.000 1.069 417 I HN 0.423 nan 8.210 nan 0.000 0.424 418 N N 0.935 119.697 118.700 0.104 0.000 2.515 418 N HA -0.006 4.736 4.740 0.004 0.000 0.185 418 N C 1.503 177.080 175.510 0.110 0.000 1.109 418 N CA 0.993 54.083 53.050 0.067 0.000 0.903 418 N CB 0.243 38.742 38.487 0.020 0.000 0.969 418 N HN 0.485 nan 8.380 nan 0.000 0.450 419 G N 1.003 109.928 108.800 0.210 0.000 2.136 419 G HA2 -0.284 3.678 3.960 0.004 0.000 0.242 419 G HA3 -0.284 3.678 3.960 0.004 0.000 0.242 419 G C 0.040 174.974 174.900 0.057 0.000 0.989 419 G CA -0.016 45.217 45.100 0.222 0.000 0.682 419 G HN 0.365 nan 8.290 nan 0.000 0.522 420 K N 0.543 120.955 120.400 0.020 0.000 2.201 420 K HA 0.596 4.918 4.320 0.004 0.000 0.278 420 K C 0.823 177.401 176.600 -0.037 0.000 1.027 420 K CA -0.779 55.492 56.287 -0.027 0.000 0.909 420 K CB 0.398 32.868 32.500 -0.051 0.000 1.062 420 K HN 0.231 nan 8.250 nan 0.000 0.465 421 L N 4.162 125.374 121.223 -0.018 0.000 2.439 421 L HA 0.146 4.489 4.340 0.004 0.000 0.269 421 L C 0.045 176.941 176.870 0.043 0.000 1.179 421 L CA -0.578 54.289 54.840 0.044 0.000 0.828 421 L CB 0.118 42.194 42.059 0.028 0.000 1.106 421 L HN 0.537 nan 8.230 nan 0.000 0.467 422 Y N 1.517 121.868 120.300 0.086 0.000 2.411 422 Y HA -0.064 4.488 4.550 0.004 0.000 0.333 422 Y C 1.674 177.641 175.900 0.111 0.000 1.186 422 Y CA 0.424 58.594 58.100 0.116 0.000 1.381 422 Y CB 0.230 38.777 38.460 0.146 0.000 1.273 422 Y HN 0.495 nan 8.280 nan 0.000 0.546 423 H N 1.813 120.980 119.070 0.161 0.000 2.362 423 H HA -0.254 4.304 4.556 0.003 0.000 0.294 423 H C 0.995 176.389 175.328 0.110 0.000 1.113 423 H CA 2.444 58.553 56.048 0.102 0.000 1.253 423 H CB 0.347 30.152 29.762 0.071 0.000 1.363 423 H HN 0.802 nan 8.280 nan 0.000 0.494 424 D N -0.407 120.088 120.400 0.159 0.000 2.144 424 D HA -0.090 4.553 4.640 0.004 0.000 0.199 424 D C 2.310 178.638 176.300 0.046 0.000 0.984 424 D CA 0.907 54.962 54.000 0.093 0.000 0.834 424 D CB -0.177 40.712 40.800 0.149 0.000 0.955 424 D HN 0.284 nan 8.370 nan 0.000 0.465 425 S N 0.456 116.214 115.700 0.096 0.000 2.406 425 S HA -0.159 4.314 4.470 0.004 0.000 0.228 425 S C 1.877 176.467 174.600 -0.016 0.000 1.020 425 S CA 0.746 58.973 58.200 0.044 0.000 0.965 425 S CB -0.013 63.234 63.200 0.078 0.000 0.798 425 S HN 0.163 nan 8.310 nan 0.000 0.488 426 Q N 2.138 121.911 119.800 -0.045 0.000 2.167 426 Q HA 0.036 4.378 4.340 0.004 0.000 0.202 426 Q C 1.298 177.221 176.000 -0.127 0.000 0.970 426 Q CA 1.251 56.999 55.803 -0.091 0.000 0.855 426 Q CB -0.274 28.394 28.738 -0.117 0.000 0.911 426 Q HN 0.327 nan 8.270 nan 0.000 0.438 427 N N -0.734 117.859 118.700 -0.180 0.000 2.550 427 N HA -0.028 4.715 4.740 0.004 0.000 0.186 427 N C 0.917 176.390 175.510 -0.063 0.000 1.110 427 N CA 0.694 53.661 53.050 -0.139 0.000 0.912 427 N CB 0.022 38.417 38.487 -0.152 0.000 0.968 427 N HN 0.402 nan 8.380 nan 0.000 0.448 428 M N -0.078 119.494 119.600 -0.047 0.000 2.541 428 M HA 0.123 4.606 4.480 0.004 0.000 0.252 428 M C 0.110 176.397 176.300 -0.022 0.000 1.125 428 M CA 0.243 55.527 55.300 -0.026 0.000 1.091 428 M CB 0.361 32.948 32.600 -0.022 0.000 1.420 428 M HN -0.047 nan 8.290 nan 0.000 0.486 429 L N 0.820 122.028 121.223 -0.025 0.000 2.375 429 L HA 0.259 4.601 4.340 0.004 0.000 0.271 429 L C 0.499 177.362 176.870 -0.013 0.000 1.107 429 L CA -0.386 54.446 54.840 -0.013 0.000 0.806 429 L CB 0.578 42.632 42.059 -0.008 0.000 1.146 429 L HN 0.079 nan 8.230 nan 0.000 0.447 430 R N 2.204 122.701 120.500 -0.006 0.000 2.653 430 R HA 0.237 4.580 4.340 0.004 0.000 0.269 430 R C 0.432 176.732 176.300 -0.001 0.000 1.603 430 R CA 0.102 56.198 56.100 -0.007 0.000 1.671 430 R CB 0.953 31.246 30.300 -0.011 0.000 1.300 430 R HN 0.994 nan 8.270 nan 0.000 0.668 431 G N 1.184 109.986 108.800 0.004 0.000 2.153 431 G HA2 -0.324 3.639 3.960 0.004 0.000 0.252 431 G HA3 -0.324 3.639 3.960 0.004 0.000 0.252 431 G C -0.015 174.896 174.900 0.020 0.000 0.994 431 G CA 0.246 45.352 45.100 0.010 0.000 0.698 431 G HN 0.407 nan 8.290 nan 0.000 0.521 432 E N 0.450 120.667 120.200 0.028 0.000 2.383 432 E HA 0.390 4.742 4.350 0.004 0.000 0.264 432 E C 0.176 176.821 176.600 0.075 0.000 1.050 432 E CA -0.270 56.160 56.400 0.049 0.000 0.896 432 E CB 0.650 30.387 29.700 0.061 0.000 0.982 432 E HN 0.202 nan 8.360 nan 0.000 0.424 433 D N 2.670 123.129 120.400 0.098 0.000 2.344 433 D HA 0.008 4.651 4.640 0.004 0.000 0.253 433 D C -0.109 176.337 176.300 0.244 0.000 1.255 433 D CA 0.049 54.126 54.000 0.127 0.000 0.894 433 D CB 0.504 41.371 40.800 0.112 0.000 1.067 433 D HN 0.310 nan 8.370 nan 0.000 0.492 434 M N 2.214 121.895 119.600 0.134 0.000 2.431 434 M HA 0.023 4.506 4.480 0.004 0.000 0.237 434 M C 1.617 177.800 176.300 -0.195 0.000 1.130 434 M CA 0.000 55.294 55.300 -0.010 0.000 1.002 434 M CB -0.189 32.365 32.600 -0.077 0.000 1.524 434 M HN 0.204 nan 8.290 nan 0.000 0.482 435 S N 1.719 117.419 115.700 0.000 0.000 2.387 435 S HA -0.178 4.294 4.470 0.004 0.000 0.230 435 S C 1.622 176.205 174.600 -0.029 0.000 1.035 435 S CA 1.512 59.707 58.200 -0.008 0.000 1.014 435 S CB -0.676 62.559 63.200 0.059 0.000 0.836 435 S HN 0.678 nan 8.310 nan 0.000 0.466 436 F N 1.594 121.566 119.950 0.036 0.000 2.236 436 F HA -0.061 4.468 4.527 0.004 0.000 0.302 436 F C 1.753 177.603 175.800 0.083 0.000 1.073 436 F CA 0.558 58.587 58.000 0.048 0.000 1.336 436 F CB -0.721 38.300 39.000 0.036 0.000 1.040 436 F HN 0.135 nan 8.300 nan 0.000 0.507 437 L N 0.594 121.325 121.223 -0.819 0.000 2.291 437 L HA -0.002 4.341 4.340 0.004 0.000 0.214 437 L C 2.089 178.944 176.870 -0.024 0.000 1.120 437 L CA 1.613 56.165 54.840 -0.480 0.000 0.799 437 L CB -0.889 40.769 42.059 -0.668 0.000 0.925 437 L HN 0.255 nan 8.230 nan 0.000 0.446 438 E N -1.359 118.805 120.200 -0.060 0.000 2.400 438 E HA -0.112 4.241 4.350 0.004 0.000 0.195 438 E C 1.945 178.540 176.600 -0.008 0.000 1.012 438 E CA 0.057 56.450 56.400 -0.011 0.000 0.875 438 E CB 0.238 29.920 29.700 -0.030 0.000 0.859 438 E HN 0.196 nan 8.360 nan 0.000 0.498 439 K N 0.550 120.967 120.400 0.028 0.000 2.281 439 K HA -0.115 4.208 4.320 0.004 0.000 0.203 439 K C 0.577 177.192 176.600 0.025 0.000 1.046 439 K CA 1.350 57.662 56.287 0.042 0.000 0.938 439 K CB 0.258 32.813 32.500 0.092 0.000 0.737 439 K HN 0.037 nan 8.250 nan 0.000 0.458 440 D N -0.739 119.679 120.400 0.030 0.000 2.503 440 D HA 0.151 4.794 4.640 0.004 0.000 0.218 440 D C -0.583 175.421 176.300 -0.492 0.000 1.183 440 D CA 0.020 53.986 54.000 -0.057 0.000 0.827 440 D CB 0.794 41.680 40.800 0.144 0.000 1.034 440 D HN 0.201 nan 8.370 nan 0.000 0.510 441 A N 2.360 124.841 122.820 -0.565 0.000 2.386 441 A HA 0.449 4.772 4.320 0.004 0.000 0.248 441 A C -1.930 175.400 177.584 -0.423 0.000 1.082 441 A CA -0.716 50.834 52.037 -0.811 0.000 0.789 441 A CB -0.031 18.765 19.000 -0.340 0.000 1.025 441 A HN -0.040 nan 8.150 nan 0.000 0.490 442 P HA 0.404 nan 4.420 nan 0.000 0.274 442 P C -1.252 175.779 177.300 -0.449 0.000 1.237 442 P CA 0.183 63.090 63.100 -0.321 0.000 0.793 442 P CB 0.314 31.939 31.700 -0.125 0.000 0.977 443 Y N -0.810 119.502 120.300 0.020 0.000 2.621 443 Y HA 0.557 5.110 4.550 0.005 0.000 0.334 443 Y C 0.895 176.815 175.900 0.034 0.000 1.074 443 Y CA -1.022 57.095 58.100 0.029 0.000 1.149 443 Y CB 1.378 39.859 38.460 0.034 0.000 1.302 443 Y HN 0.193 nan 8.280 nan 0.000 0.501 444 M N 0.513 120.255 119.600 0.238 0.000 2.478 444 M HA 0.443 4.926 4.480 0.004 0.000 0.327 444 M C -0.981 175.400 176.300 0.136 0.000 1.187 444 M CA -0.850 54.537 55.300 0.145 0.000 1.022 444 M CB 1.466 34.132 32.600 0.109 0.000 1.629 444 M HN 0.326 nan 8.290 nan 0.000 0.461 445 V N 3.034 123.011 119.914 0.105 0.000 2.540 445 V HA 0.225 4.348 4.120 0.004 0.000 0.297 445 V C 1.022 177.158 176.094 0.070 0.000 1.024 445 V CA 1.841 64.195 62.300 0.089 0.000 1.105 445 V CB 0.224 32.097 31.823 0.083 0.000 0.938 445 V HN 1.149 nan 8.190 nan 0.000 0.482 446 G N 4.045 112.879 108.800 0.057 0.000 2.213 446 G HA2 -0.177 3.785 3.960 0.004 0.000 0.226 446 G HA3 -0.177 3.785 3.960 0.004 0.000 0.226 446 G C -0.050 174.870 174.900 0.033 0.000 0.992 446 G CA -0.069 45.055 45.100 0.041 0.000 0.632 446 G HN 0.661 nan 8.290 nan 0.000 0.511 447 D N 0.678 121.101 120.400 0.038 0.000 2.458 447 D HA 0.429 5.071 4.640 0.004 0.000 0.243 447 D C 0.435 176.706 176.300 -0.049 0.000 1.146 447 D CA 0.420 54.433 54.000 0.022 0.000 0.877 447 D CB 1.636 42.477 40.800 0.069 0.000 1.176 447 D HN 0.220 nan 8.370 nan 0.000 0.461 448 V N 4.047 123.946 119.914 -0.026 0.000 2.384 448 V HA 0.411 4.533 4.120 0.004 0.000 0.287 448 V C 0.073 176.155 176.094 -0.020 0.000 1.020 448 V CA -0.734 61.545 62.300 -0.035 0.000 0.850 448 V CB 1.289 33.109 31.823 -0.005 0.000 0.987 448 V HN 0.279 nan 8.190 nan 0.000 0.436 449 I N 3.898 124.450 120.570 -0.030 0.000 2.436 449 I HA 0.593 4.765 4.170 0.004 0.000 0.289 449 I C 0.089 176.274 176.117 0.114 0.000 1.010 449 I CA 0.025 61.361 61.300 0.061 0.000 1.098 449 I CB 2.270 40.304 38.000 0.055 0.000 1.266 449 I HN 0.544 nan 8.210 nan 0.000 0.434 450 T N 3.176 117.770 114.554 0.067 0.000 2.824 450 T HA 0.590 4.943 4.350 0.004 0.000 0.282 450 T C -0.507 174.056 174.700 -0.229 0.000 0.993 450 T CA -0.848 61.235 62.100 -0.029 0.000 0.967 450 T CB 1.582 70.442 68.868 -0.013 0.000 0.960 450 T HN 0.466 nan 8.240 nan 0.000 0.441 451 S N 2.076 117.513 115.700 -0.438 0.000 2.721 451 S HA 0.609 5.082 4.470 0.004 0.000 0.264 451 S C 0.724 175.108 174.600 -0.360 0.000 1.161 451 S CA 0.470 58.284 58.200 -0.643 0.000 1.113 451 S CB -0.194 62.040 63.200 -1.610 0.000 1.079 451 S HN 1.396 nan 8.310 nan 0.000 0.479 452 G N 4.765 113.438 108.800 -0.212 0.000 2.543 452 G HA2 -0.257 3.706 3.960 0.004 0.000 0.286 452 G HA3 -0.257 3.706 3.960 0.004 0.000 0.286 452 G C 0.114 174.964 174.900 -0.082 0.000 1.153 452 G CA 0.597 45.623 45.100 -0.125 0.000 0.968 452 G HN 0.621 nan 8.290 nan 0.000 0.544 453 D N 0.971 121.336 120.400 -0.058 0.000 2.349 453 D HA 0.279 4.922 4.640 0.004 0.000 0.214 453 D C 0.908 177.218 176.300 0.017 0.000 1.063 453 D CA 0.208 54.196 54.000 -0.020 0.000 0.847 453 D CB 0.295 41.082 40.800 -0.022 0.000 0.933 453 D HN 0.401 nan 8.370 nan 0.000 0.513 454 I N 0.819 121.387 120.570 -0.004 0.000 2.331 454 I HA 0.119 4.291 4.170 0.004 0.000 0.292 454 I C 0.157 176.301 176.117 0.044 0.000 0.998 454 I CA 0.136 61.458 61.300 0.037 0.000 1.267 454 I CB 1.583 39.628 38.000 0.076 0.000 1.386 454 I HN -0.351 nan 8.210 nan 0.000 0.476 455 T N 5.183 119.766 114.554 0.049 0.000 2.807 455 T HA 0.441 4.793 4.350 0.004 0.000 0.279 455 T C -0.796 173.860 174.700 -0.073 0.000 0.993 455 T CA -0.368 61.739 62.100 0.012 0.000 0.970 455 T CB 0.959 69.843 68.868 0.026 0.000 0.950 455 T HN 0.501 nan 8.240 nan 0.000 0.441 456 C N 2.796 122.065 119.300 -0.051 0.000 2.455 456 C HA 0.821 5.284 4.460 0.004 0.000 0.320 456 C C 0.122 175.030 174.990 -0.136 0.000 1.226 456 C CA -0.876 58.070 59.018 -0.121 0.000 1.569 456 C CB 0.943 28.633 27.740 -0.083 0.000 2.200 456 C HN 0.734 nan 8.230 nan 0.000 0.491 457 V N 4.067 123.899 119.914 -0.137 0.000 2.604 457 V HA 0.630 4.752 4.120 0.004 0.000 0.305 457 V C -0.588 175.512 176.094 0.011 0.000 1.043 457 V CA -0.288 61.978 62.300 -0.056 0.000 0.888 457 V CB 2.127 33.942 31.823 -0.013 0.000 0.995 457 V HN 0.716 nan 8.190 nan 0.000 0.429 458 V N 8.079 127.988 119.914 -0.009 0.000 2.368 458 V HA 0.369 4.492 4.120 0.004 0.000 0.266 458 V C 0.287 176.436 176.094 0.091 0.000 1.045 458 V CA -0.128 62.199 62.300 0.045 0.000 0.899 458 V CB 0.777 32.609 31.823 0.016 0.000 1.006 458 V HN 0.755 nan 8.190 nan 0.000 0.470 459 I N 4.689 125.342 120.570 0.138 0.000 2.676 459 I HA 0.728 4.900 4.170 0.004 0.000 0.309 459 I C -2.337 173.865 176.117 0.142 0.000 0.990 459 I CA -2.594 58.755 61.300 0.083 0.000 1.168 459 I CB 1.756 39.722 38.000 -0.057 0.000 1.343 459 I HN 0.332 nan 8.210 nan 0.000 0.482 460 P HA 0.091 nan 4.420 nan 0.000 0.275 460 P C -0.710 176.764 177.300 0.290 0.000 1.228 460 P CA -0.303 62.910 63.100 0.190 0.000 0.786 460 P CB 1.279 33.087 31.700 0.179 0.000 0.927 461 S N 1.097 116.926 115.700 0.214 0.000 2.452 461 S HA 0.146 4.619 4.470 0.004 0.000 0.284 461 S C 1.251 175.852 174.600 0.003 0.000 1.171 461 S CA -0.593 57.715 58.200 0.180 0.000 1.064 461 S CB 0.181 63.468 63.200 0.145 0.000 0.967 461 S HN 0.429 nan 8.310 nan 0.000 0.484 462 K N 4.325 124.584 120.400 -0.235 0.000 2.097 462 K HA -0.053 4.270 4.320 0.004 0.000 0.206 462 K C 1.516 178.002 176.600 -0.190 0.000 1.049 462 K CA 1.503 57.513 56.287 -0.462 0.000 0.933 462 K CB -0.076 31.859 32.500 -0.942 0.000 0.717 462 K HN 0.715 nan 8.250 nan 0.000 0.442 463 K N -0.756 119.588 120.400 -0.094 0.000 2.611 463 K HA 0.075 4.397 4.320 0.004 0.000 0.193 463 K C 0.675 177.273 176.600 -0.003 0.000 1.026 463 K CA 0.785 57.058 56.287 -0.025 0.000 1.063 463 K CB 0.504 33.010 32.500 0.010 0.000 0.839 463 K HN 0.116 nan 8.250 nan 0.000 0.505 464 A N 0.448 123.263 122.820 -0.010 0.000 2.661 464 A HA 0.522 4.845 4.320 0.004 0.000 0.278 464 A C 1.100 178.687 177.584 0.004 0.000 1.090 464 A CA -0.034 52.008 52.037 0.009 0.000 0.969 464 A CB 0.428 19.444 19.000 0.027 0.000 1.240 464 A HN 0.394 nan 8.150 nan 0.000 0.578 465 G N -1.005 107.783 108.800 -0.019 0.000 2.184 465 G HA2 0.046 4.009 3.960 0.004 0.000 0.206 465 G HA3 0.046 4.009 3.960 0.004 0.000 0.206 465 G C 0.796 175.689 174.900 -0.013 0.000 0.995 465 G CA 0.043 45.134 45.100 -0.014 0.000 0.651 465 G HN 1.525 nan 8.290 nan 0.000 0.511 466 G N 0.754 109.542 108.800 -0.019 0.000 2.432 466 G HA2 0.569 4.531 3.960 0.004 0.000 0.239 466 G HA3 0.569 4.531 3.960 0.004 0.000 0.239 466 G C 0.574 175.496 174.900 0.038 0.000 1.291 466 G CA 1.295 46.422 45.100 0.046 0.000 0.863 466 G HN 1.338 nan 8.290 nan 0.000 0.560 467 T N -1.087 113.553 114.554 0.143 0.000 2.937 467 T HA 0.453 4.806 4.350 0.004 0.000 0.283 467 T C 1.494 176.374 174.700 0.300 0.000 1.012 467 T CA -0.064 62.133 62.100 0.161 0.000 0.997 467 T CB 1.456 70.374 68.868 0.084 0.000 1.136 467 T HN 0.229 nan 8.240 nan 0.000 0.551 468 T N 0.728 115.412 114.554 0.217 0.000 2.821 468 T HA -0.054 4.299 4.350 0.004 0.000 0.267 468 T C 1.692 176.397 174.700 0.008 0.000 1.046 468 T CA 1.572 63.733 62.100 0.101 0.000 1.139 468 T CB -0.389 68.517 68.868 0.063 0.000 0.871 468 T HN 0.710 nan 8.240 nan 0.000 0.454 469 E N 1.112 121.330 120.200 0.030 0.000 2.110 469 E HA 0.005 4.357 4.350 0.004 0.000 0.193 469 E C 2.091 178.696 176.600 0.009 0.000 0.988 469 E CA 1.010 57.417 56.400 0.013 0.000 0.804 469 E CB -0.376 29.337 29.700 0.021 0.000 0.745 469 E HN 0.470 nan 8.360 nan 0.000 0.458 470 M N -0.343 119.278 119.600 0.034 0.000 2.132 470 M HA -0.085 4.397 4.480 0.004 0.000 0.263 470 M C 2.027 178.323 176.300 -0.006 0.000 1.065 470 M CA 0.790 56.111 55.300 0.036 0.000 1.122 470 M CB -0.128 32.518 32.600 0.078 0.000 1.365 470 M HN 0.147 nan 8.290 nan 0.000 0.411 471 L N -0.132 121.052 121.223 -0.065 0.000 2.017 471 L HA -0.139 4.203 4.340 0.004 0.000 0.208 471 L C 2.330 179.090 176.870 -0.184 0.000 1.073 471 L CA 1.957 56.651 54.840 -0.242 0.000 0.745 471 L CB -0.795 40.871 42.059 -0.655 0.000 0.894 471 L HN 0.151 nan 8.230 nan 0.000 0.432 472 S N -0.607 115.015 115.700 -0.131 0.000 2.382 472 S HA -0.202 4.271 4.470 0.004 0.000 0.228 472 S C 2.102 176.680 174.600 -0.036 0.000 1.027 472 S CA 1.427 59.580 58.200 -0.078 0.000 0.991 472 S CB -0.403 62.767 63.200 -0.050 0.000 0.823 472 S HN 0.427 nan 8.310 nan 0.000 0.469 473 R N 0.860 121.346 120.500 -0.024 0.000 2.092 473 R HA 0.052 4.394 4.340 0.004 0.000 0.231 473 R C 2.379 178.681 176.300 0.003 0.000 1.119 473 R CA 1.041 57.140 56.100 -0.002 0.000 0.970 473 R CB -0.333 29.971 30.300 0.007 0.000 0.864 473 R HN 0.406 nan 8.270 nan 0.000 0.440 474 A N 0.217 123.032 122.820 -0.008 0.000 1.969 474 A HA -0.097 4.226 4.320 0.004 0.000 0.218 474 A C 1.796 179.386 177.584 0.009 0.000 1.169 474 A CA 0.916 52.955 52.037 0.003 0.000 0.635 474 A CB -0.182 18.817 19.000 -0.002 0.000 0.810 474 A HN 0.182 nan 8.150 nan 0.000 0.445 475 L N -0.384 120.837 121.223 -0.004 0.000 2.156 475 L HA 0.005 4.347 4.340 0.004 0.000 0.208 475 L C 2.079 178.982 176.870 0.055 0.000 1.095 475 L CA 1.622 56.482 54.840 0.032 0.000 0.770 475 L CB -0.486 41.579 42.059 0.011 0.000 0.914 475 L HN 0.292 nan 8.230 nan 0.000 0.439 476 K N -0.639 119.783 120.400 0.036 0.000 2.439 476 K HA -0.070 4.252 4.320 0.004 0.000 0.197 476 K C 1.639 178.261 176.600 0.036 0.000 1.041 476 K CA 0.479 56.789 56.287 0.039 0.000 0.970 476 K CB 0.076 32.593 32.500 0.027 0.000 0.773 476 K HN 0.208 nan 8.250 nan 0.000 0.479 477 K N 0.574 120.993 120.400 0.031 0.000 2.418 477 K HA 0.045 4.368 4.320 0.004 0.000 0.195 477 K C 0.202 176.820 176.600 0.029 0.000 1.035 477 K CA 0.280 56.585 56.287 0.029 0.000 1.003 477 K CB 0.374 32.890 32.500 0.025 0.000 0.793 477 K HN -0.069 nan 8.250 nan 0.000 0.494 478 V N 4.083 124.015 119.914 0.030 0.000 2.508 478 V HA 0.067 4.190 4.120 0.004 0.000 0.281 478 V C -2.195 173.943 176.094 0.073 0.000 1.041 478 V CA -1.572 60.740 62.300 0.020 0.000 1.016 478 V CB 0.616 32.413 31.823 -0.043 0.000 0.984 478 V HN 0.075 nan 8.190 nan 0.000 0.478 479 P HA 0.053 nan 4.420 nan 0.000 0.264 479 P C -0.362 177.041 177.300 0.172 0.000 1.193 479 P CA -0.083 63.087 63.100 0.117 0.000 0.763 479 P CB 0.243 32.010 31.700 0.112 0.000 0.810 480 V N 4.590 124.558 119.914 0.090 0.000 2.509 480 V HA 0.055 4.177 4.120 0.004 0.000 0.297 480 V C 0.707 176.805 176.094 0.007 0.000 1.014 480 V CA 1.206 63.537 62.300 0.052 0.000 1.127 480 V CB -0.520 31.305 31.823 0.003 0.000 0.925 480 V HN 0.682 nan 8.190 nan 0.000 0.480 481 D N 2.659 123.035 120.400 -0.038 0.000 2.879 481 D HA 0.264 4.907 4.640 0.004 0.000 0.346 481 D C -1.120 174.942 176.300 -0.397 0.000 1.390 481 D CA -0.657 53.181 54.000 -0.269 0.000 0.838 481 D CB 1.735 42.244 40.800 -0.486 0.000 1.416 481 D HN 0.581 nan 8.370 nan 0.000 0.493 482 E N 0.397 120.317 120.200 -0.467 0.000 2.156 482 E HA 0.495 4.848 4.350 0.004 0.000 0.279 482 E C -1.102 175.272 176.600 -0.377 0.000 0.965 482 E CA -0.369 55.864 56.400 -0.280 0.000 0.789 482 E CB 1.433 31.114 29.700 -0.030 0.000 1.098 482 E HN 0.195 nan 8.360 nan 0.000 0.397 483 Y N 1.210 121.543 120.300 0.056 0.000 2.512 483 Y HA 0.436 4.988 4.550 0.003 0.000 0.348 483 Y C -0.204 175.880 175.900 0.306 0.000 0.990 483 Y CA -1.018 57.193 58.100 0.184 0.000 1.033 483 Y CB 1.343 39.961 38.460 0.263 0.000 1.259 483 Y HN 0.363 nan 8.280 nan 0.000 0.461 484 I N 1.988 122.789 120.570 0.386 0.000 2.353 484 I HA 0.489 4.661 4.170 0.004 0.000 0.293 484 I C 0.236 176.462 176.117 0.181 0.000 0.992 484 I CA 0.127 61.594 61.300 0.278 0.000 1.268 484 I CB 1.529 39.622 38.000 0.155 0.000 1.387 484 I HN 0.684 nan 8.210 nan 0.000 0.478 485 T N 3.244 117.861 114.554 0.106 0.000 2.645 485 T HA 0.617 4.969 4.350 0.004 0.000 0.300 485 T C -0.621 174.042 174.700 -0.062 0.000 1.210 485 T CA -0.301 61.783 62.100 -0.026 0.000 1.034 485 T CB 1.667 70.460 68.868 -0.126 0.000 1.537 485 T HN 0.740 nan 8.240 nan 0.000 0.492 486 T N -0.827 113.711 114.554 -0.026 0.000 2.831 486 T HA 0.680 5.033 4.350 0.004 0.000 0.287 486 T C -1.274 173.330 174.700 -0.160 0.000 1.070 486 T CA -0.643 61.407 62.100 -0.083 0.000 1.010 486 T CB 0.535 69.439 68.868 0.060 0.000 1.264 486 T HN 0.465 nan 8.240 nan 0.000 0.532 487 Y N 2.654 122.924 120.300 -0.050 0.000 2.480 487 Y HA 0.344 4.896 4.550 0.003 0.000 0.341 487 Y C -1.848 173.851 175.900 -0.335 0.000 1.031 487 Y CA -1.865 56.124 58.100 -0.186 0.000 1.295 487 Y CB 0.149 38.531 38.460 -0.131 0.000 1.162 487 Y HN 0.410 nan 8.280 nan 0.000 0.523 488 P HA 0.105 nan 4.420 nan 0.000 0.272 488 P C 0.622 177.548 177.300 -0.624 0.000 1.223 488 P CA 0.296 62.746 63.100 -1.085 0.000 0.784 488 P CB 1.063 31.683 31.700 -1.801 0.000 0.923 489 G N 0.470 108.834 108.800 -0.727 0.000 2.198 489 G HA2 -0.194 3.768 3.960 0.004 0.000 0.260 489 G HA3 -0.194 3.768 3.960 0.004 0.000 0.260 489 G C 0.017 174.907 174.900 -0.016 0.000 1.025 489 G CA -0.191 44.668 45.100 -0.402 0.000 0.769 489 G HN 0.579 nan 8.290 nan 0.000 0.507 490 Q N -0.427 119.371 119.800 -0.003 0.000 2.261 490 Q HA 0.623 4.965 4.340 0.004 0.000 0.252 490 Q C 0.972 177.081 176.000 0.182 0.000 0.915 490 Q CA 0.498 56.348 55.803 0.079 0.000 0.915 490 Q CB 1.506 30.286 28.738 0.070 0.000 1.204 490 Q HN 0.531 nan 8.270 nan 0.000 0.421 491 G N 0.343 109.225 108.800 0.138 0.000 2.508 491 G HA2 -0.070 3.892 3.960 0.004 0.000 0.167 491 G HA3 -0.070 3.892 3.960 0.004 0.000 0.167 491 G C -0.387 174.525 174.900 0.020 0.000 1.534 491 G CA -0.032 45.100 45.100 0.053 0.000 0.707 491 G HN 0.649 nan 8.290 nan 0.000 0.717 492 c N 2.736 121.346 118.600 0.017 0.000 2.638 492 c HA 0.425 4.998 4.570 0.004 0.000 0.400 492 c C 1.840 175.947 174.090 0.028 0.000 1.421 492 c CA 0.686 57.023 56.329 0.013 0.000 1.492 492 c CB -1.578 40.947 42.510 0.025 0.000 2.372 492 c HN 1.864 nan 8.230 nan 0.000 0.618 493 A N 4.270 127.090 122.820 0.001 0.000 2.979 493 A HA -0.108 4.215 4.320 0.004 0.000 0.260 493 A C 0.938 178.488 177.584 -0.056 0.000 1.282 493 A CA 1.285 53.321 52.037 -0.001 0.000 0.971 493 A CB -2.103 16.952 19.000 0.091 0.000 1.124 493 A HN 1.786 nan 8.150 nan 0.000 0.826 494 G N -2.187 106.588 108.800 -0.043 0.000 2.535 494 G HA2 0.469 4.432 3.960 0.004 0.000 0.282 494 G HA3 0.469 4.432 3.960 0.004 0.000 0.282 494 G C -0.042 174.780 174.900 -0.130 0.000 1.350 494 G CA -0.329 44.737 45.100 -0.057 0.000 1.039 494 G HN 0.460 nan 8.290 nan 0.000 0.509 495 Y N -0.207 120.059 120.300 -0.057 0.000 2.578 495 Y HA 0.251 4.804 4.550 0.004 0.000 0.339 495 Y C 1.770 177.610 175.900 -0.099 0.000 1.231 495 Y CA 0.407 58.454 58.100 -0.088 0.000 1.461 495 Y CB 0.538 38.920 38.460 -0.130 0.000 1.323 495 Y HN 0.570 nan 8.280 nan 0.000 0.590 496 T N 0.155 114.744 114.554 0.058 0.000 2.828 496 T HA 0.118 4.470 4.350 0.004 0.000 0.290 496 T C 1.016 175.678 174.700 -0.064 0.000 1.019 496 T CA -0.806 61.276 62.100 -0.030 0.000 1.031 496 T CB 0.800 69.636 68.868 -0.052 0.000 1.001 496 T HN 0.668 nan 8.240 nan 0.000 0.531 497 L N 0.650 121.790 121.223 -0.138 0.000 2.042 497 L HA -0.049 4.294 4.340 0.004 0.000 0.210 497 L C 2.593 179.328 176.870 -0.225 0.000 1.076 497 L CA 1.833 56.516 54.840 -0.262 0.000 0.749 497 L CB -0.833 41.023 42.059 -0.338 0.000 0.893 497 L HN 0.724 nan 8.230 nan 0.000 0.432 498 E N -0.130 119.986 120.200 -0.139 0.000 2.150 498 E HA -0.212 4.141 4.350 0.004 0.000 0.193 498 E C 2.102 178.665 176.600 -0.062 0.000 0.985 498 E CA 1.355 57.700 56.400 -0.092 0.000 0.814 498 E CB -0.056 29.605 29.700 -0.066 0.000 0.752 498 E HN 0.691 nan 8.360 nan 0.000 0.466 499 E N 0.565 120.738 120.200 -0.045 0.000 2.107 499 E HA -0.057 4.295 4.350 0.004 0.000 0.191 499 E C 2.016 178.553 176.600 -0.105 0.000 0.982 499 E CA 0.789 57.173 56.400 -0.027 0.000 0.809 499 E CB -0.013 29.737 29.700 0.083 0.000 0.756 499 E HN 0.164 nan 8.360 nan 0.000 0.459 500 A N 1.634 124.384 122.820 -0.117 0.000 1.898 500 A HA -0.188 4.134 4.320 0.004 0.000 0.216 500 A C 1.951 179.505 177.584 -0.051 0.000 1.181 500 A CA 1.250 53.194 52.037 -0.155 0.000 0.620 500 A CB -0.206 18.738 19.000 -0.092 0.000 0.819 500 A HN 0.011 nan 8.150 nan 0.000 0.442 501 K N -0.842 119.565 120.400 0.011 0.000 2.026 501 K HA -0.109 4.213 4.320 0.004 0.000 0.208 501 K C 2.160 178.770 176.600 0.017 0.000 1.048 501 K CA 1.812 58.146 56.287 0.078 0.000 0.929 501 K CB -0.429 32.091 32.500 0.034 0.000 0.713 501 K HN 0.485 nan 8.250 nan 0.000 0.439 502 T N 1.087 115.629 114.554 -0.021 0.000 2.684 502 T HA -0.185 4.168 4.350 0.004 0.000 0.267 502 T C 1.963 176.641 174.700 -0.037 0.000 1.036 502 T CA 1.534 63.620 62.100 -0.024 0.000 1.148 502 T CB -0.291 68.559 68.868 -0.030 0.000 0.863 502 T HN 0.340 nan 8.240 nan 0.000 0.436 503 A N 0.992 123.758 122.820 -0.090 0.000 1.933 503 A HA 0.026 4.348 4.320 0.004 0.000 0.218 503 A C 2.315 179.858 177.584 -0.069 0.000 1.175 503 A CA 1.183 53.148 52.037 -0.119 0.000 0.628 503 A CB -0.776 18.076 19.000 -0.247 0.000 0.814 503 A HN 0.482 nan 8.150 nan 0.000 0.444 504 L N -1.184 119.994 121.223 -0.074 0.000 2.109 504 L HA -0.123 4.219 4.340 0.004 0.000 0.207 504 L C 2.529 179.495 176.870 0.160 0.000 1.086 504 L CA 1.383 56.218 54.840 -0.009 0.000 0.760 504 L CB -0.347 41.622 42.059 -0.150 0.000 0.910 504 L HN 0.342 nan 8.230 nan 0.000 0.437 505 K N -0.000 120.450 120.400 0.083 0.000 2.155 505 K HA -0.129 4.194 4.320 0.004 0.000 0.203 505 K C 2.101 178.735 176.600 0.057 0.000 1.052 505 K CA 0.942 57.274 56.287 0.074 0.000 0.948 505 K CB 0.066 32.593 32.500 0.045 0.000 0.728 505 K HN 0.168 nan 8.250 nan 0.000 0.448 506 K N 0.380 120.805 120.400 0.042 0.000 2.211 506 K HA -0.045 4.278 4.320 0.004 0.000 0.203 506 K C 0.979 177.607 176.600 0.046 0.000 1.050 506 K CA 0.209 56.514 56.287 0.029 0.000 0.945 506 K CB -0.079 32.427 32.500 0.009 0.000 0.732 506 K HN 0.148 nan 8.250 nan 0.000 0.451 507 C N 1.702 121.057 119.300 0.092 0.000 2.703 507 C HA 0.032 4.495 4.460 0.004 0.000 0.411 507 C C 1.561 176.583 174.990 0.054 0.000 1.290 507 C CA -0.045 59.044 59.018 0.119 0.000 2.054 507 C CB 0.154 28.075 27.740 0.301 0.000 2.732 507 C HN 0.419 nan 8.230 nan 0.000 0.650 508 K N 1.703 122.115 120.400 0.019 0.000 2.365 508 K HA 0.040 4.363 4.320 0.004 0.000 0.197 508 K C 0.880 177.421 176.600 -0.098 0.000 1.042 508 K CA 0.333 56.604 56.287 -0.027 0.000 0.987 508 K CB 0.086 32.580 32.500 -0.011 0.000 0.779 508 K HN 0.595 nan 8.250 nan 0.000 0.484 509 S N 0.863 116.462 115.700 -0.168 0.000 2.603 509 S HA 0.340 4.812 4.470 0.004 0.000 0.268 509 S C -0.165 174.032 174.600 -0.672 0.000 1.317 509 S CA -0.826 57.149 58.200 -0.375 0.000 1.012 509 S CB 1.367 64.339 63.200 -0.379 0.000 0.926 509 S HN 0.275 nan 8.310 nan 0.000 0.539 510 A N 2.090 124.551 122.820 -0.599 0.000 2.260 510 A HA 0.689 5.012 4.320 0.004 0.000 0.308 510 A C -0.943 176.206 177.584 -0.725 0.000 1.254 510 A CA -0.421 51.285 52.037 -0.551 0.000 0.874 510 A CB -0.230 18.571 19.000 -0.331 0.000 1.153 510 A HN 0.554 nan 8.150 nan 0.000 0.527 511 F N 1.073 120.848 119.950 -0.293 0.000 2.469 511 F HA 0.519 5.048 4.527 0.004 0.000 0.332 511 F C -0.701 174.774 175.800 -0.541 0.000 1.103 511 F CA -0.636 57.191 58.000 -0.287 0.000 0.979 511 F CB 1.629 40.555 39.000 -0.123 0.000 1.137 511 F HN 0.482 nan 8.300 nan 0.000 0.463 512 Y N 2.073 122.510 120.300 0.228 0.000 2.464 512 Y HA 0.510 5.063 4.550 0.004 0.000 0.326 512 Y C -0.426 175.505 175.900 0.052 0.000 0.969 512 Y CA -1.168 56.994 58.100 0.103 0.000 1.270 512 Y CB 1.118 39.621 38.460 0.071 0.000 1.103 512 Y HN 0.209 nan 8.280 nan 0.000 0.491 513 V N 5.522 125.469 119.914 0.055 0.000 2.385 513 V HA 0.245 4.367 4.120 0.004 0.000 0.269 513 V C 0.244 176.287 176.094 -0.084 0.000 1.043 513 V CA -0.797 61.425 62.300 -0.131 0.000 0.906 513 V CB 0.636 32.209 31.823 -0.418 0.000 0.995 513 V HN 0.591 nan 8.190 nan 0.000 0.467 514 L N 8.219 129.400 121.223 -0.070 0.000 2.349 514 L HA 0.382 4.724 4.340 0.004 0.000 0.275 514 L C -1.761 175.118 176.870 0.016 0.000 1.115 514 L CA -1.536 53.301 54.840 -0.005 0.000 0.820 514 L CB 1.112 43.177 42.059 0.010 0.000 1.135 514 L HN 0.442 nan 8.230 nan 0.000 0.445 515 P HA 0.082 nan 4.420 nan 0.000 0.272 515 P C -0.464 176.927 177.300 0.152 0.000 1.223 515 P CA -0.483 62.720 63.100 0.172 0.000 0.784 515 P CB 0.896 32.673 31.700 0.129 0.000 0.923 525 I N 3.576 124.141 120.570 -0.007 0.000 2.361 525 I HA -0.153 4.019 4.170 0.004 0.000 0.251 525 I C 1.694 177.800 176.117 -0.019 0.000 1.133 525 I CA 1.172 62.468 61.300 -0.007 0.000 1.413 525 I CB -0.087 37.902 38.000 -0.017 0.000 1.073 525 I HN 0.700 nan 8.210 nan 0.000 0.424 526 L N -0.443 120.766 121.223 -0.023 0.000 2.450 526 L HA -0.100 4.242 4.340 0.004 0.000 0.224 526 L C 2.169 179.005 176.870 -0.056 0.000 1.149 526 L CA 0.997 55.818 54.840 -0.033 0.000 0.816 526 L CB -1.032 41.014 42.059 -0.020 0.000 0.932 526 L HN 0.361 nan 8.230 nan 0.000 0.449 527 G N -1.127 107.637 108.800 -0.060 0.000 2.986 527 G HA2 -0.000 3.963 3.960 0.004 0.000 0.213 527 G HA3 -0.000 3.963 3.960 0.004 0.000 0.213 527 G C 0.554 175.352 174.900 -0.169 0.000 1.156 527 G CA -0.094 44.946 45.100 -0.100 0.000 0.763 527 G HN 0.203 nan 8.290 nan 0.000 0.547 528 T N 1.714 116.186 114.554 -0.137 0.000 2.737 528 T HA 0.453 4.805 4.350 0.004 0.000 0.296 528 T C 0.248 174.772 174.700 -0.294 0.000 0.922 528 T CA -0.231 61.752 62.100 -0.194 0.000 1.079 528 T CB 1.577 70.408 68.868 -0.061 0.000 0.892 528 T HN 0.314 nan 8.240 nan 0.000 0.514 529 V N 0.315 119.954 119.914 -0.459 0.000 3.181 529 V HA 0.908 5.031 4.120 0.004 0.000 0.314 529 V C -0.081 175.746 176.094 -0.446 0.000 1.173 529 V CA -1.056 60.884 62.300 -0.600 0.000 1.052 529 V CB 2.217 33.238 31.823 -1.336 0.000 1.123 529 V HN 0.648 nan 8.190 nan 0.000 0.454 530 S N 1.383 116.881 115.700 -0.337 0.000 2.259 530 S HA 0.520 4.993 4.470 0.004 0.000 0.181 530 S C -1.578 173.096 174.600 0.124 0.000 1.589 530 S CA -0.424 57.715 58.200 -0.103 0.000 1.234 530 S CB -0.187 62.993 63.200 -0.034 0.000 1.119 530 S HN 0.633 nan 8.310 nan 0.000 0.458 531 W N 3.746 125.026 121.300 -0.034 0.000 2.573 531 W HA 0.442 5.106 4.660 0.005 0.000 0.326 531 W C 0.228 176.752 176.519 0.008 0.000 1.049 531 W CA -1.837 55.499 57.345 -0.016 0.000 1.220 531 W CB 0.575 30.017 29.460 -0.030 0.000 1.373 531 W HN 0.633 nan 8.180 nan 0.000 0.507 532 N N 0.780 119.619 118.700 0.232 0.000 2.347 532 N HA 0.142 4.885 4.740 0.004 0.000 0.253 532 N C 0.732 176.337 175.510 0.158 0.000 1.274 532 N CA -0.521 52.621 53.050 0.153 0.000 0.941 532 N CB 0.221 38.770 38.487 0.102 0.000 1.200 532 N HN 0.287 nan 8.380 nan 0.000 0.514 533 L N -0.338 120.966 121.223 0.136 0.000 2.042 533 L HA -0.112 4.231 4.340 0.004 0.000 0.210 533 L C 2.578 179.532 176.870 0.139 0.000 1.076 533 L CA 1.775 56.704 54.840 0.149 0.000 0.749 533 L CB -0.703 41.440 42.059 0.139 0.000 0.893 533 L HN 0.773 nan 8.230 nan 0.000 0.432 534 R N -0.371 120.187 120.500 0.097 0.000 2.080 534 R HA -0.220 4.123 4.340 0.004 0.000 0.236 534 R C 2.158 178.476 176.300 0.031 0.000 1.137 534 R CA 2.180 58.318 56.100 0.063 0.000 0.943 534 R CB -0.372 29.946 30.300 0.030 0.000 0.846 534 R HN 0.538 nan 8.270 nan 0.000 0.431 535 E N -0.009 120.188 120.200 -0.005 0.000 2.110 535 E HA -0.210 4.143 4.350 0.004 0.000 0.193 535 E C 2.149 178.684 176.600 -0.108 0.000 0.988 535 E CA 1.687 57.999 56.400 -0.146 0.000 0.804 535 E CB -0.086 29.473 29.700 -0.234 0.000 0.745 535 E HN 0.440 nan 8.360 nan 0.000 0.458 536 M N 0.238 119.909 119.600 0.119 0.000 2.132 536 M HA -0.138 4.345 4.480 0.004 0.000 0.263 536 M C 2.213 178.627 176.300 0.191 0.000 1.065 536 M CA 1.217 56.670 55.300 0.256 0.000 1.122 536 M CB -0.087 32.685 32.600 0.287 0.000 1.365 536 M HN 0.118 nan 8.290 nan 0.000 0.411 537 L N -0.498 120.819 121.223 0.156 0.000 2.093 537 L HA -0.121 4.222 4.340 0.004 0.000 0.208 537 L C 2.800 179.733 176.870 0.105 0.000 1.085 537 L CA 1.018 55.954 54.840 0.160 0.000 0.755 537 L CB -0.815 41.404 42.059 0.266 0.000 0.904 537 L HN 0.273 nan 8.230 nan 0.000 0.435 538 A N -0.499 122.357 122.820 0.059 0.000 1.902 538 A HA -0.297 4.026 4.320 0.004 0.000 0.217 538 A C 2.125 179.700 177.584 -0.015 0.000 1.181 538 A CA 1.981 54.022 52.037 0.006 0.000 0.623 538 A CB -0.811 18.159 19.000 -0.050 0.000 0.818 538 A HN 0.519 nan 8.150 nan 0.000 0.443 539 H N -0.095 118.902 119.070 -0.121 0.000 2.321 539 H HA 0.057 4.615 4.556 0.004 0.000 0.300 539 H C 2.150 177.465 175.328 -0.022 0.000 1.087 539 H CA 2.019 58.008 56.048 -0.099 0.000 1.319 539 H CB -0.261 29.435 29.762 -0.110 0.000 1.379 539 H HN 0.373 nan 8.280 nan 0.000 0.501 540 A N 0.876 123.679 122.820 -0.027 0.000 1.933 540 A HA -0.187 4.136 4.320 0.004 0.000 0.218 540 A C 2.269 179.751 177.584 -0.171 0.000 1.175 540 A CA 1.667 53.631 52.037 -0.122 0.000 0.628 540 A CB -0.578 18.364 19.000 -0.096 0.000 0.814 540 A HN 0.845 nan 8.150 nan 0.000 0.444 541 E N -0.686 119.443 120.200 -0.118 0.000 2.107 541 E HA -0.200 4.152 4.350 0.004 0.000 0.191 541 E C 1.860 178.401 176.600 -0.098 0.000 0.982 541 E CA 1.100 57.442 56.400 -0.097 0.000 0.809 541 E CB -0.385 29.314 29.700 -0.000 0.000 0.756 541 E HN 0.630 nan 8.360 nan 0.000 0.459 542 E N 1.185 121.317 120.200 -0.113 0.000 2.072 542 E HA -0.130 4.223 4.350 0.004 0.000 0.190 542 E C 2.172 178.687 176.600 -0.142 0.000 0.982 542 E CA 2.019 58.352 56.400 -0.112 0.000 0.803 542 E CB 0.032 29.669 29.700 -0.105 0.000 0.755 542 E HN 0.476 nan 8.360 nan 0.000 0.453 543 T N -1.695 112.722 114.554 -0.227 0.000 3.067 543 T HA 0.046 4.398 4.350 0.004 0.000 0.257 543 T C 0.808 175.419 174.700 -0.148 0.000 1.105 543 T CA 0.076 62.047 62.100 -0.214 0.000 1.104 543 T CB 0.141 68.793 68.868 -0.359 0.000 0.925 543 T HN 0.052 nan 8.240 nan 0.000 0.498 544 R N 0.508 120.919 120.500 -0.148 0.000 3.776 544 R HA -0.095 4.248 4.340 0.004 0.000 0.312 544 R C -0.354 175.881 176.300 -0.109 0.000 1.181 544 R CA 0.535 56.562 56.100 -0.121 0.000 0.836 544 R CB -2.517 27.730 30.300 -0.089 0.000 1.324 544 R HN 0.571 nan 8.270 nan 0.000 0.501 545 K N 0.445 120.774 120.400 -0.118 0.000 2.219 545 K HA 0.254 4.577 4.320 0.004 0.000 0.258 545 K C 0.563 177.115 176.600 -0.080 0.000 1.008 545 K CA -0.741 55.502 56.287 -0.074 0.000 0.928 545 K CB 0.391 32.868 32.500 -0.037 0.000 0.983 545 K HN -0.088 nan 8.250 nan 0.000 0.484 546 L N 2.552 123.746 121.223 -0.048 0.000 2.367 546 L HA 0.186 4.529 4.340 0.004 0.000 0.275 546 L C -0.399 176.463 176.870 -0.014 0.000 1.129 546 L CA 0.680 55.496 54.840 -0.040 0.000 0.839 546 L CB 0.546 42.590 42.059 -0.025 0.000 1.133 546 L HN 0.572 nan 8.230 nan 0.000 0.453 547 M N 8.069 127.651 119.600 -0.029 0.000 2.065 547 M HA 0.459 4.941 4.480 0.004 0.000 0.332 547 M C -2.462 173.929 176.300 0.152 0.000 0.988 547 M CA -1.775 53.545 55.300 0.034 0.000 0.944 547 M CB 1.146 33.709 32.600 -0.062 0.000 1.357 547 M HN 0.383 nan 8.290 nan 0.000 0.388 548 P HA 0.165 nan 4.420 nan 0.000 0.267 548 P C -1.156 176.368 177.300 0.373 0.000 1.205 548 P CA 0.111 63.468 63.100 0.427 0.000 0.765 548 P CB 0.482 32.437 31.700 0.424 0.000 0.828 549 I N 2.585 123.281 120.570 0.209 0.000 2.607 549 I HA 0.108 4.281 4.170 0.004 0.000 0.290 549 I C -0.268 175.539 176.117 -0.517 0.000 1.129 549 I CA -0.779 60.509 61.300 -0.020 0.000 1.042 549 I CB 1.813 39.857 38.000 0.073 0.000 1.242 549 I HN 0.334 nan 8.210 nan 0.000 0.421 550 C N 6.758 125.671 119.300 -0.645 0.000 2.540 550 C HA 0.195 4.657 4.460 0.004 0.000 0.377 550 C C 1.991 176.815 174.990 -0.276 0.000 1.274 550 C CA -0.220 58.351 59.018 -0.745 0.000 1.718 550 C CB -0.628 26.912 27.740 -0.334 0.000 2.391 550 C HN 0.869 nan 8.230 nan 0.000 0.565 551 M N 2.620 122.084 119.600 -0.226 0.000 2.260 551 M HA -0.122 4.361 4.480 0.004 0.000 0.261 551 M C 1.167 177.365 176.300 -0.170 0.000 1.066 551 M CA 1.723 56.913 55.300 -0.184 0.000 1.082 551 M CB -0.121 32.362 32.600 -0.195 0.000 1.388 551 M HN 0.715 nan 8.290 nan 0.000 0.419 552 D N -0.444 119.872 120.400 -0.140 0.000 2.340 552 D HA 0.058 4.701 4.640 0.004 0.000 0.220 552 D C -0.007 176.238 176.300 -0.092 0.000 1.039 552 D CA 0.353 54.285 54.000 -0.113 0.000 0.866 552 D CB 0.216 40.952 40.800 -0.106 0.000 0.913 552 D HN 0.134 nan 8.370 nan 0.000 0.523 553 V N 2.045 121.909 119.914 -0.083 0.000 2.322 553 V HA 0.135 4.258 4.120 0.004 0.000 0.258 553 V C 1.578 177.640 176.094 -0.054 0.000 1.074 553 V CA -0.361 61.907 62.300 -0.053 0.000 0.909 553 V CB 0.860 32.667 31.823 -0.027 0.000 1.090 553 V HN -0.063 nan 8.190 nan 0.000 0.486 554 R N 3.329 123.796 120.500 -0.056 0.000 2.113 554 R HA -0.243 4.100 4.340 0.004 0.000 0.244 554 R C 2.302 178.578 176.300 -0.040 0.000 1.142 554 R CA 1.827 57.893 56.100 -0.056 0.000 0.953 554 R CB -0.313 29.956 30.300 -0.052 0.000 0.860 554 R HN 0.765 nan 8.270 nan 0.000 0.438 555 A N 0.779 123.586 122.820 -0.023 0.000 1.972 555 A HA -0.136 4.186 4.320 0.004 0.000 0.219 555 A C 2.108 179.695 177.584 0.007 0.000 1.169 555 A CA 1.250 53.283 52.037 -0.006 0.000 0.635 555 A CB -0.401 18.601 19.000 0.003 0.000 0.810 555 A HN 0.225 nan 8.150 nan 0.000 0.446 556 I N -1.091 119.484 120.570 0.009 0.000 2.333 556 I HA -0.190 3.983 4.170 0.004 0.000 0.246 556 I C 2.453 178.579 176.117 0.015 0.000 1.106 556 I CA 0.761 62.082 61.300 0.035 0.000 1.411 556 I CB -0.268 37.762 38.000 0.050 0.000 1.082 556 I HN 0.221 nan 8.210 nan 0.000 0.420 557 M N 0.603 120.182 119.600 -0.036 0.000 2.117 557 M HA -0.137 4.346 4.480 0.004 0.000 0.262 557 M C 2.603 178.864 176.300 -0.065 0.000 1.065 557 M CA 1.833 57.080 55.300 -0.088 0.000 1.114 557 M CB -1.448 31.062 32.600 -0.150 0.000 1.361 557 M HN 0.274 nan 8.290 nan 0.000 0.408 558 A N -0.151 122.644 122.820 -0.043 0.000 1.902 558 A HA -0.146 4.177 4.320 0.004 0.000 0.217 558 A C 2.345 179.926 177.584 -0.006 0.000 1.181 558 A CA 2.321 54.340 52.037 -0.030 0.000 0.623 558 A CB -1.164 17.820 19.000 -0.025 0.000 0.818 558 A HN 0.484 nan 8.150 nan 0.000 0.443 559 T N 0.435 114.999 114.554 0.016 0.000 2.684 559 T HA -0.133 4.220 4.350 0.004 0.000 0.267 559 T C 1.818 176.563 174.700 0.074 0.000 1.036 559 T CA 1.614 63.739 62.100 0.041 0.000 1.148 559 T CB -0.447 68.459 68.868 0.063 0.000 0.863 559 T HN 0.418 nan 8.240 nan 0.000 0.436 560 I N 0.979 121.614 120.570 0.107 0.000 2.127 560 I HA -0.233 3.939 4.170 0.004 0.000 0.241 560 I C 2.836 179.058 176.117 0.174 0.000 1.075 560 I CA 1.490 62.914 61.300 0.208 0.000 1.334 560 I CB -0.416 37.630 38.000 0.077 0.000 1.040 560 I HN 0.291 nan 8.210 nan 0.000 0.405 561 Q N -0.096 119.727 119.800 0.038 0.000 2.226 561 Q HA -0.205 4.138 4.340 0.004 0.000 0.204 561 Q C 2.251 178.263 176.000 0.020 0.000 0.975 561 Q CA 1.168 56.973 55.803 0.003 0.000 0.866 561 Q CB -0.002 28.698 28.738 -0.062 0.000 0.915 561 Q HN 0.276 nan 8.270 nan 0.000 0.440 562 R N 0.372 120.879 120.500 0.012 0.000 2.100 562 R HA 0.019 4.361 4.340 0.004 0.000 0.220 562 R C 1.855 178.133 176.300 -0.036 0.000 1.091 562 R CA 1.049 57.144 56.100 -0.008 0.000 0.986 562 R CB 0.066 30.358 30.300 -0.014 0.000 0.888 562 R HN 0.017 nan 8.270 nan 0.000 0.444 563 K N -1.140 119.214 120.400 -0.077 0.000 2.116 563 K HA -0.033 4.290 4.320 0.004 0.000 0.203 563 K C -0.220 176.124 176.600 -0.427 0.000 1.052 563 K CA 1.010 57.118 56.287 -0.297 0.000 0.952 563 K CB 0.242 32.483 32.500 -0.432 0.000 0.729 563 K HN 0.098 nan 8.250 nan 0.000 0.446 564 Y N 1.708 122.114 120.300 0.176 0.000 2.635 564 Y HA 0.285 4.837 4.550 0.004 0.000 0.373 564 Y C -0.833 175.217 175.900 0.250 0.000 1.000 564 Y CA -0.949 57.326 58.100 0.292 0.000 1.219 564 Y CB 0.452 39.178 38.460 0.443 0.000 1.294 564 Y HN -0.234 nan 8.280 nan 0.000 0.612 565 K N 0.687 121.229 120.400 0.237 0.000 2.504 565 K HA 0.211 4.534 4.320 0.004 0.000 0.278 565 K C 1.189 177.903 176.600 0.191 0.000 1.025 565 K CA 1.508 57.883 56.287 0.148 0.000 1.093 565 K CB -0.059 32.499 32.500 0.097 0.000 0.873 565 K HN 0.815 nan 8.250 nan 0.000 0.483 566 G N 2.885 111.706 108.800 0.036 0.000 2.141 566 G HA2 -0.283 3.680 3.960 0.004 0.000 0.231 566 G HA3 -0.283 3.680 3.960 0.004 0.000 0.231 566 G C 0.140 174.831 174.900 -0.350 0.000 0.984 566 G CA -0.240 44.845 45.100 -0.025 0.000 0.660 566 G HN 0.639 nan 8.290 nan 0.000 0.525 567 I N 1.011 121.235 120.570 -0.576 0.000 2.598 567 I HA 0.296 4.469 4.170 0.004 0.000 0.284 567 I C 0.447 176.300 176.117 -0.440 0.000 1.140 567 I CA -0.005 60.773 61.300 -0.869 0.000 1.420 567 I CB 0.242 37.907 38.000 -0.559 0.000 1.387 567 I HN 0.050 nan 8.210 nan 0.000 0.553 568 K N 8.671 128.852 120.400 -0.364 0.000 2.257 568 K HA 0.378 4.701 4.320 0.004 0.000 0.270 568 K C -0.609 175.864 176.600 -0.211 0.000 1.098 568 K CA -0.337 55.823 56.287 -0.212 0.000 0.943 568 K CB 0.485 32.915 32.500 -0.117 0.000 1.316 568 K HN 0.579 nan 8.250 nan 0.000 0.447 569 I N 3.916 124.301 120.570 -0.309 0.000 2.517 569 I HA -0.046 4.127 4.170 0.004 0.000 0.285 569 I C 0.451 176.354 176.117 -0.356 0.000 1.106 569 I CA 0.436 61.438 61.300 -0.496 0.000 1.402 569 I CB 0.223 37.809 38.000 -0.691 0.000 1.399 569 I HN 0.596 nan 8.210 nan 0.000 0.535 570 Q N 6.598 126.232 119.800 -0.278 0.000 2.435 570 Q HA 0.328 4.671 4.340 0.004 0.000 0.282 570 Q C -1.103 174.869 176.000 -0.046 0.000 1.020 570 Q CA -0.856 54.864 55.803 -0.138 0.000 0.820 570 Q CB 1.973 30.673 28.738 -0.063 0.000 1.436 570 Q HN 0.612 nan 8.270 nan 0.000 0.395 571 E N 0.496 120.664 120.200 -0.054 0.000 2.442 571 E HA 0.355 4.708 4.350 0.004 0.000 0.262 571 E C 0.415 176.976 176.600 -0.065 0.000 1.004 571 E CA 1.944 58.316 56.400 -0.046 0.000 0.928 571 E CB 0.202 29.871 29.700 -0.051 0.000 0.937 571 E HN 0.891 nan 8.360 nan 0.000 0.446 572 G N 3.218 111.868 108.800 -0.249 0.000 2.512 572 G HA2 -0.250 3.713 3.960 0.004 0.000 0.240 572 G HA3 -0.250 3.713 3.960 0.004 0.000 0.240 572 G C -0.363 174.428 174.900 -0.181 0.000 1.246 572 G CA -0.332 44.540 45.100 -0.380 0.000 0.919 572 G HN 0.564 nan 8.290 nan 0.000 0.577 573 I N 1.024 121.627 120.570 0.056 0.000 2.533 573 I HA 0.396 4.568 4.170 0.004 0.000 0.284 573 I C 0.559 176.759 176.117 0.139 0.000 1.109 573 I CA 0.096 61.483 61.300 0.144 0.000 1.412 573 I CB 0.316 38.422 38.000 0.178 0.000 1.396 573 I HN 0.400 nan 8.210 nan 0.000 0.543 574 V N 5.763 125.781 119.914 0.172 0.000 2.462 574 V HA 0.177 4.300 4.120 0.004 0.000 0.288 574 V C -0.288 175.957 176.094 0.252 0.000 1.020 574 V CA -0.651 61.797 62.300 0.247 0.000 0.857 574 V CB 2.022 34.090 31.823 0.409 0.000 1.013 574 V HN 0.634 nan 8.190 nan 0.000 0.431 575 D N 3.957 124.470 120.400 0.189 0.000 2.456 575 D HA 0.259 4.902 4.640 0.004 0.000 0.219 575 D C -1.280 175.137 176.300 0.196 0.000 1.126 575 D CA -0.053 54.023 54.000 0.127 0.000 0.890 575 D CB 0.537 41.373 40.800 0.060 0.000 1.025 575 D HN 0.515 nan 8.370 nan 0.000 0.511 576 Y N 2.616 122.947 120.300 0.051 0.000 2.422 576 Y HA 0.410 4.962 4.550 0.004 0.000 0.344 576 Y C 0.954 176.813 175.900 -0.069 0.000 1.097 576 Y CA 0.265 58.400 58.100 0.059 0.000 1.307 576 Y CB 1.000 39.548 38.460 0.147 0.000 1.102 576 Y HN 0.491 nan 8.280 nan 0.000 0.520 577 G N 2.025 110.738 108.800 -0.145 0.000 2.990 577 G HA2 -0.283 3.680 3.960 0.004 0.000 0.225 577 G HA3 -0.283 3.680 3.960 0.004 0.000 0.225 577 G C -0.605 174.100 174.900 -0.325 0.000 1.304 577 G CA 0.349 45.351 45.100 -0.163 0.000 0.816 577 G HN 0.728 nan 8.290 nan 0.000 0.528 578 V N 1.367 120.917 119.914 -0.608 0.000 2.769 578 V HA 0.612 4.735 4.120 0.004 0.000 0.312 578 V C 0.380 176.059 176.094 -0.692 0.000 1.061 578 V CA -0.873 60.967 62.300 -0.766 0.000 0.931 578 V CB 1.849 32.911 31.823 -1.269 0.000 1.010 578 V HN 0.397 nan 8.190 nan 0.000 0.433 579 R N 3.103 123.317 120.500 -0.477 0.000 2.308 579 R HA 0.377 4.719 4.340 0.004 0.000 0.325 579 R C -1.137 174.973 176.300 -0.318 0.000 1.161 579 R CA -0.006 55.937 56.100 -0.261 0.000 1.022 579 R CB 0.090 30.307 30.300 -0.138 0.000 1.091 579 R HN 0.454 nan 8.270 nan 0.000 0.497 580 F N 1.771 121.608 119.950 -0.189 0.000 2.370 580 F HA 0.283 4.812 4.527 0.005 0.000 0.324 580 F C 0.270 175.899 175.800 -0.285 0.000 1.116 580 F CA -0.651 57.113 58.000 -0.392 0.000 1.123 580 F CB 0.676 39.102 39.000 -0.956 0.000 1.238 580 F HN 0.301 nan 8.300 nan 0.000 0.536 581 F N 3.190 123.026 119.950 -0.189 0.000 2.552 581 F HA 0.480 5.010 4.527 0.005 0.000 0.369 581 F C -1.437 174.330 175.800 -0.055 0.000 1.112 581 F CA -1.173 56.789 58.000 -0.065 0.000 1.129 581 F CB 0.001 39.029 39.000 0.048 0.000 1.360 581 F HN 0.141 nan 8.300 nan 0.000 0.473 582 F N 6.139 125.933 119.950 -0.262 0.000 2.467 582 F HA 0.308 4.838 4.527 0.005 0.000 0.362 582 F C -0.137 175.471 175.800 -0.319 0.000 1.090 582 F CA -0.383 57.456 58.000 -0.268 0.000 1.202 582 F CB 0.071 38.926 39.000 -0.242 0.000 1.113 582 F HN 0.422 nan 8.300 nan 0.000 0.541 583 Y N -0.263 120.055 120.300 0.029 0.000 2.602 583 Y HA 0.823 5.376 4.550 0.005 0.000 0.342 583 Y C -0.303 175.641 175.900 0.075 0.000 1.029 583 Y CA -1.609 56.508 58.100 0.028 0.000 1.080 583 Y CB 0.739 39.289 38.460 0.150 0.000 1.284 583 Y HN 0.528 nan 8.280 nan 0.000 0.485 584 T N -1.998 112.708 114.554 0.253 0.000 2.952 584 T HA 0.333 4.685 4.350 0.004 0.000 0.286 584 T C 0.769 175.570 174.700 0.167 0.000 1.024 584 T CA -0.249 61.919 62.100 0.112 0.000 1.029 584 T CB 1.307 70.197 68.868 0.035 0.000 1.094 584 T HN 0.928 nan 8.240 nan 0.000 0.515 585 S N -0.466 115.186 115.700 -0.079 0.000 2.522 585 S HA 0.018 4.490 4.470 0.004 0.000 0.227 585 S C 1.663 176.039 174.600 -0.373 0.000 0.986 585 S CA 0.122 58.042 58.200 -0.467 0.000 0.929 585 S CB -0.403 62.566 63.200 -0.386 0.000 0.769 585 S HN 0.773 nan 8.310 nan 0.000 0.529 586 K N 1.623 121.953 120.400 -0.116 0.000 2.044 586 K HA 0.059 4.382 4.320 0.004 0.000 0.204 586 K C 0.877 177.493 176.600 0.026 0.000 1.049 586 K CA 0.587 56.844 56.287 -0.051 0.000 0.945 586 K CB -0.121 32.362 32.500 -0.027 0.000 0.724 586 K HN 0.530 nan 8.250 nan 0.000 0.440 587 E N 2.093 122.354 120.200 0.101 0.000 2.417 587 E HA 0.038 4.391 4.350 0.004 0.000 0.261 587 E C -2.396 174.329 176.600 0.209 0.000 1.000 587 E CA -2.112 54.374 56.400 0.143 0.000 0.919 587 E CB 0.783 30.583 29.700 0.166 0.000 0.955 587 E HN 0.051 nan 8.360 nan 0.000 0.455 588 P HA -0.063 nan 4.420 nan 0.000 0.272 588 P C 0.611 177.904 177.300 -0.011 0.000 1.223 588 P CA -0.295 62.864 63.100 0.100 0.000 0.784 588 P CB 0.847 32.581 31.700 0.058 0.000 0.923 589 V N 2.058 121.885 119.914 -0.145 0.000 2.287 589 V HA -0.316 3.807 4.120 0.004 0.000 0.248 589 V C 2.457 178.491 176.094 -0.100 0.000 1.053 589 V CA 2.826 64.974 62.300 -0.254 0.000 1.027 589 V CB -1.871 29.813 31.823 -0.232 0.000 0.646 589 V HN 0.681 nan 8.190 nan 0.000 0.447 590 A N -0.552 122.258 122.820 -0.016 0.000 1.948 590 A HA -0.282 4.040 4.320 0.004 0.000 0.220 590 A C 2.559 180.129 177.584 -0.024 0.000 1.177 590 A CA 2.454 54.486 52.037 -0.008 0.000 0.636 590 A CB -0.751 18.260 19.000 0.018 0.000 0.815 590 A HN 0.521 nan 8.150 nan 0.000 0.449 591 S N -0.675 115.016 115.700 -0.015 0.000 2.387 591 S HA -0.069 4.404 4.470 0.004 0.000 0.226 591 S C 1.864 176.462 174.600 -0.004 0.000 1.026 591 S CA 1.190 59.390 58.200 0.000 0.000 0.972 591 S CB -0.502 62.714 63.200 0.027 0.000 0.814 591 S HN 0.483 nan 8.310 nan 0.000 0.477 592 I N 1.197 121.743 120.570 -0.040 0.000 2.202 592 I HA -0.129 4.044 4.170 0.004 0.000 0.242 592 I C 2.195 178.241 176.117 -0.119 0.000 1.091 592 I CA 1.173 62.433 61.300 -0.066 0.000 1.368 592 I CB -0.347 37.497 38.000 -0.260 0.000 1.058 592 I HN 0.298 nan 8.210 nan 0.000 0.410 593 I N 0.299 120.794 120.570 -0.124 0.000 2.226 593 I HA -0.292 3.881 4.170 0.004 0.000 0.245 593 I C 2.496 178.551 176.117 -0.102 0.000 1.100 593 I CA 1.578 62.809 61.300 -0.115 0.000 1.374 593 I CB -0.479 37.470 38.000 -0.085 0.000 1.057 593 I HN 0.266 nan 8.210 nan 0.000 0.413 594 T N 0.353 114.863 114.554 -0.074 0.000 2.746 594 T HA -0.177 4.175 4.350 0.004 0.000 0.267 594 T C 1.897 176.558 174.700 -0.065 0.000 1.039 594 T CA 1.215 63.278 62.100 -0.061 0.000 1.142 594 T CB -0.122 68.723 68.868 -0.039 0.000 0.866 594 T HN 0.298 nan 8.240 nan 0.000 0.444 595 K N 0.556 120.921 120.400 -0.058 0.000 2.097 595 K HA 0.077 4.400 4.320 0.004 0.000 0.205 595 K C 2.161 178.648 176.600 -0.189 0.000 1.050 595 K CA 0.916 57.167 56.287 -0.060 0.000 0.938 595 K CB -0.218 32.313 32.500 0.052 0.000 0.718 595 K HN 0.291 nan 8.250 nan 0.000 0.442 596 L N 0.779 121.844 121.223 -0.265 0.000 2.131 596 L HA -0.111 4.232 4.340 0.004 0.000 0.206 596 L C 1.844 178.601 176.870 -0.188 0.000 1.087 596 L CA 0.620 55.267 54.840 -0.321 0.000 0.767 596 L CB -0.324 41.533 42.059 -0.337 0.000 0.917 596 L HN 0.148 nan 8.230 nan 0.000 0.441 597 N N -0.510 118.106 118.700 -0.139 0.000 2.166 597 N HA -0.176 4.567 4.740 0.004 0.000 0.186 597 N C 2.115 177.576 175.510 -0.081 0.000 1.019 597 N CA 1.579 54.568 53.050 -0.102 0.000 0.856 597 N CB -0.205 38.224 38.487 -0.096 0.000 0.993 597 N HN 0.209 nan 8.380 nan 0.000 0.426 598 S N 0.255 115.910 115.700 -0.076 0.000 2.355 598 S HA -0.026 4.447 4.470 0.004 0.000 0.222 598 S C 1.813 176.382 174.600 -0.052 0.000 1.031 598 S CA 0.530 58.700 58.200 -0.051 0.000 0.993 598 S CB -0.214 62.965 63.200 -0.036 0.000 0.859 598 S HN 0.096 nan 8.310 nan 0.000 0.453 599 L N 2.744 123.919 121.223 -0.080 0.000 2.265 599 L HA 0.129 4.472 4.340 0.004 0.000 0.215 599 L C 1.188 178.019 176.870 -0.065 0.000 1.117 599 L CA 0.827 55.622 54.840 -0.076 0.000 0.782 599 L CB -1.396 40.584 42.059 -0.132 0.000 0.914 599 L HN 0.474 nan 8.230 nan 0.000 0.441 600 N N 1.688 120.345 118.700 -0.072 0.000 2.724 600 N HA -0.227 4.515 4.740 0.004 0.000 0.293 600 N C -0.241 175.242 175.510 -0.046 0.000 1.090 600 N CA 0.994 54.011 53.050 -0.056 0.000 0.793 600 N CB -0.275 38.188 38.487 -0.039 0.000 0.958 600 N HN 0.714 nan 8.380 nan 0.000 0.575 601 E N 0.162 120.330 120.200 -0.054 0.000 2.413 601 E HA 0.578 4.930 4.350 0.004 0.000 0.277 601 E C -3.161 173.417 176.600 -0.038 0.000 0.958 601 E CA -2.015 54.361 56.400 -0.041 0.000 0.779 601 E CB 1.175 30.852 29.700 -0.039 0.000 1.278 601 E HN -0.073 nan 8.360 nan 0.000 0.456 602 P HA 0.079 nan 4.420 nan 0.000 0.264 602 P C -0.964 176.334 177.300 -0.003 0.000 1.193 602 P CA 0.358 63.455 63.100 -0.005 0.000 0.763 602 P CB 0.336 32.041 31.700 0.008 0.000 0.810 603 L N 2.592 123.821 121.223 0.009 0.000 2.323 603 L HA 0.762 5.104 4.340 0.004 0.000 0.265 603 L C -0.325 176.586 176.870 0.069 0.000 1.012 603 L CA -1.150 53.702 54.840 0.020 0.000 0.820 603 L CB 2.187 44.241 42.059 -0.009 0.000 1.334 603 L HN 0.058 nan 8.230 nan 0.000 0.427 604 V N 0.674 120.646 119.914 0.096 0.000 2.488 604 V HA 0.705 4.827 4.120 0.004 0.000 0.293 604 V C -0.787 175.379 176.094 0.120 0.000 1.027 604 V CA 0.250 62.634 62.300 0.140 0.000 0.862 604 V CB 1.831 33.835 31.823 0.303 0.000 1.008 604 V HN 0.909 nan 8.190 nan 0.000 0.428 605 T N 6.390 120.995 114.554 0.084 0.000 2.816 605 T HA 0.633 4.985 4.350 0.004 0.000 0.299 605 T C -0.643 174.098 174.700 0.067 0.000 1.230 605 T CA -0.546 61.618 62.100 0.106 0.000 1.007 605 T CB 1.837 70.768 68.868 0.106 0.000 1.289 605 T HN 0.656 nan 8.240 nan 0.000 0.508 606 M N 2.410 122.078 119.600 0.113 0.000 2.368 606 M HA 0.451 4.934 4.480 0.004 0.000 0.311 606 M C -2.241 174.112 176.300 0.088 0.000 1.168 606 M CA -2.187 53.164 55.300 0.085 0.000 1.044 606 M CB 1.308 34.005 32.600 0.162 0.000 1.506 606 M HN 0.372 nan 8.290 nan 0.000 0.475 607 P HA 0.131 nan 4.420 nan 0.000 0.265 607 P C -0.887 176.542 177.300 0.215 0.000 1.222 607 P CA 0.198 63.367 63.100 0.115 0.000 0.767 607 P CB -0.203 31.557 31.700 0.101 0.000 0.801 608 I N 2.970 123.632 120.570 0.152 0.000 2.662 608 I HA 0.081 4.254 4.170 0.004 0.000 0.285 608 I C 1.694 177.862 176.117 0.085 0.000 1.161 608 I CA 1.286 62.630 61.300 0.073 0.000 1.415 608 I CB -0.530 37.398 38.000 -0.120 0.000 1.385 608 I HN 0.723 nan 8.210 nan 0.000 0.552 609 G N 4.750 113.562 108.800 0.020 0.000 2.234 609 G HA2 -0.332 3.631 3.960 0.004 0.000 0.235 609 G HA3 -0.332 3.631 3.960 0.004 0.000 0.235 609 G C 0.208 175.209 174.900 0.167 0.000 0.997 609 G CA -0.430 44.581 45.100 -0.148 0.000 0.623 609 G HN 0.599 nan 8.290 nan 0.000 0.514 610 Y N 2.256 122.684 120.300 0.213 0.000 2.677 610 Y HA 0.346 4.900 4.550 0.005 0.000 0.335 610 Y C 1.767 177.768 175.900 0.168 0.000 1.162 610 Y CA 0.975 59.211 58.100 0.227 0.000 1.483 610 Y CB 0.202 38.782 38.460 0.199 0.000 1.209 610 Y HN 0.892 nan 8.280 nan 0.000 0.528 611 V N 1.813 121.583 119.914 -0.239 0.000 0.542 611 V HA -0.555 3.567 4.120 0.004 0.000 0.092 611 V C 2.051 178.102 176.094 -0.072 0.000 2.107 611 V CA 2.778 64.927 62.300 -0.251 0.000 3.514 611 V CB -2.333 29.261 31.823 -0.382 0.000 0.805 611 V HN 0.883 nan 8.190 nan 0.000 0.840 612 T N -1.318 113.245 114.554 0.014 0.000 2.680 612 T HA -0.318 4.034 4.350 0.004 0.000 0.268 612 T C 1.104 175.762 174.700 -0.069 0.000 1.033 612 T CA 2.846 64.977 62.100 0.052 0.000 1.152 612 T CB -0.455 68.549 68.868 0.227 0.000 0.859 612 T HN 0.835 nan 8.240 nan 0.000 0.452 613 H N 0.354 119.320 119.070 -0.174 0.000 2.542 613 H HA 0.519 5.078 4.556 0.005 0.000 0.283 613 H C 1.616 176.762 175.328 -0.303 0.000 1.059 613 H CA -0.331 55.534 56.048 -0.305 0.000 1.162 613 H CB 0.311 29.747 29.762 -0.543 0.000 1.539 613 H HN 0.615 nan 8.280 nan 0.000 0.543 614 G N 0.048 108.816 108.800 -0.053 0.000 2.157 614 G HA2 -0.279 3.684 3.960 0.004 0.000 0.248 614 G HA3 -0.279 3.684 3.960 0.004 0.000 0.248 614 G C -0.179 174.863 174.900 0.236 0.000 0.979 614 G CA -0.342 44.785 45.100 0.046 0.000 0.650 614 G HN 0.138 nan 8.290 nan 0.000 0.529 615 F N 2.031 122.038 119.950 0.095 0.000 2.399 615 F HA 0.459 4.989 4.527 0.005 0.000 0.342 615 F C 1.070 176.975 175.800 0.176 0.000 1.106 615 F CA -1.602 56.469 58.000 0.119 0.000 1.196 615 F CB 0.629 39.721 39.000 0.154 0.000 1.163 615 F HN 0.368 nan 8.300 nan 0.000 0.547 616 N N 1.907 120.810 118.700 0.337 0.000 2.405 616 N HA 0.101 4.844 4.740 0.004 0.000 0.269 616 N C 0.820 176.560 175.510 0.385 0.000 1.249 616 N CA -0.568 52.692 53.050 0.350 0.000 0.974 616 N CB 0.106 38.688 38.487 0.159 0.000 1.204 616 N HN 0.451 nan 8.380 nan 0.000 0.565 617 L N -0.183 121.189 121.223 0.249 0.000 2.042 617 L HA -0.123 4.219 4.340 0.004 0.000 0.210 617 L C 2.385 179.207 176.870 -0.081 0.000 1.076 617 L CA 1.916 56.719 54.840 -0.061 0.000 0.749 617 L CB -1.042 40.962 42.059 -0.091 0.000 0.893 617 L HN 0.879 nan 8.230 nan 0.000 0.432 618 E N -0.613 119.338 120.200 -0.414 0.000 2.058 618 E HA -0.269 4.084 4.350 0.004 0.000 0.194 618 E C 1.987 178.327 176.600 -0.433 0.000 0.997 618 E CA 1.717 57.615 56.400 -0.837 0.000 0.801 618 E CB -0.099 28.919 29.700 -1.138 0.000 0.746 618 E HN 0.630 nan 8.360 nan 0.000 0.450 619 E N -0.054 119.938 120.200 -0.347 0.000 2.106 619 E HA -0.141 4.212 4.350 0.004 0.000 0.192 619 E C 1.982 178.276 176.600 -0.511 0.000 0.984 619 E CA 0.859 56.955 56.400 -0.506 0.000 0.806 619 E CB -0.101 29.206 29.700 -0.655 0.000 0.750 619 E HN 0.387 nan 8.360 nan 0.000 0.458 620 A N 1.428 124.182 122.820 -0.111 0.000 1.898 620 A HA -0.090 4.232 4.320 0.004 0.000 0.216 620 A C 2.386 180.026 177.584 0.093 0.000 1.181 620 A CA 1.587 53.739 52.037 0.193 0.000 0.620 620 A CB -0.671 18.559 19.000 0.384 0.000 0.819 620 A HN 0.291 nan 8.150 nan 0.000 0.442 621 A N -0.138 122.684 122.820 0.004 0.000 1.877 621 A HA -0.178 4.144 4.320 0.004 0.000 0.216 621 A C 2.250 179.723 177.584 -0.186 0.000 1.186 621 A CA 1.525 53.443 52.037 -0.199 0.000 0.620 621 A CB -0.507 18.213 19.000 -0.466 0.000 0.822 621 A HN 0.531 nan 8.150 nan 0.000 0.443 622 R N -1.219 119.164 120.500 -0.195 0.000 2.105 622 R HA -0.155 4.187 4.340 0.004 0.000 0.239 622 R C 2.231 178.453 176.300 -0.129 0.000 1.135 622 R CA 1.545 57.539 56.100 -0.176 0.000 0.967 622 R CB -0.743 29.427 30.300 -0.218 0.000 0.861 622 R HN 0.602 nan 8.270 nan 0.000 0.442 623 c N 0.318 118.847 118.600 -0.119 0.000 2.457 623 c HA 0.023 4.596 4.570 0.004 0.000 0.278 623 c C 2.619 176.703 174.090 -0.009 0.000 1.309 623 c CA 0.375 56.682 56.329 -0.036 0.000 1.735 623 c CB -0.453 42.097 42.510 0.068 0.000 1.992 623 c HN 0.447 nan 8.230 nan 0.000 0.493 624 M N 0.394 119.999 119.600 0.008 0.000 2.358 624 M HA -0.079 4.403 4.480 0.004 0.000 0.264 624 M C 2.091 178.383 176.300 -0.013 0.000 1.064 624 M CA 1.271 56.587 55.300 0.027 0.000 1.093 624 M CB -1.109 31.565 32.600 0.122 0.000 1.401 624 M HN 0.449 nan 8.290 nan 0.000 0.440 625 R N -0.524 119.948 120.500 -0.045 0.000 2.127 625 R HA -0.089 4.254 4.340 0.004 0.000 0.238 625 R C 2.044 178.314 176.300 -0.050 0.000 1.134 625 R CA 1.580 57.650 56.100 -0.051 0.000 0.975 625 R CB -0.419 29.846 30.300 -0.058 0.000 0.865 625 R HN 0.310 nan 8.270 nan 0.000 0.447 626 S N 0.648 116.318 115.700 -0.051 0.000 2.561 626 S HA -0.000 4.472 4.470 0.004 0.000 0.225 626 S C 0.463 175.009 174.600 -0.090 0.000 0.977 626 S CA -0.024 58.132 58.200 -0.073 0.000 0.926 626 S CB 0.010 63.179 63.200 -0.052 0.000 0.769 626 S HN 0.088 nan 8.310 nan 0.000 0.533 627 L N 2.427 123.611 121.223 -0.066 0.000 2.313 627 L HA 0.311 4.653 4.340 0.004 0.000 0.282 627 L C 0.899 177.727 176.870 -0.070 0.000 1.092 627 L CA 0.263 55.062 54.840 -0.068 0.000 0.831 627 L CB 0.516 42.547 42.059 -0.046 0.000 1.159 627 L HN -0.108 nan 8.230 nan 0.000 0.442 628 R N 3.355 123.805 120.500 -0.084 0.000 2.250 628 R HA 0.394 4.736 4.340 0.004 0.000 0.194 628 R C 0.484 176.753 176.300 -0.053 0.000 0.927 628 R CA 0.271 56.327 56.100 -0.074 0.000 1.052 628 R CB 0.270 30.511 30.300 -0.099 0.000 1.055 628 R HN 0.745 nan 8.270 nan 0.000 0.537 629 A N 3.417 126.200 122.820 -0.060 0.000 2.498 629 A HA 0.183 4.506 4.320 0.004 0.000 0.239 629 A C -2.100 175.462 177.584 -0.037 0.000 1.068 629 A CA -0.971 51.035 52.037 -0.052 0.000 0.766 629 A CB -0.293 18.664 19.000 -0.073 0.000 1.003 629 A HN -0.005 nan 8.150 nan 0.000 0.497 630 P HA 0.325 nan 4.420 nan 0.000 0.267 630 P C -0.598 176.697 177.300 -0.009 0.000 1.209 630 P CA 0.495 63.588 63.100 -0.012 0.000 0.763 630 P CB 0.750 32.448 31.700 -0.003 0.000 0.816 631 A N 3.675 126.490 122.820 -0.009 0.000 2.422 631 A HA 0.517 4.840 4.320 0.004 0.000 0.302 631 A C -0.851 176.716 177.584 -0.027 0.000 1.041 631 A CA -0.688 51.344 52.037 -0.009 0.000 0.708 631 A CB 1.592 20.583 19.000 -0.014 0.000 1.257 631 A HN 0.288 nan 8.150 nan 0.000 0.414 632 V N 2.588 122.482 119.914 -0.034 0.000 2.383 632 V HA 0.396 4.519 4.120 0.004 0.000 0.275 632 V C -0.299 175.705 176.094 -0.150 0.000 1.036 632 V CA -0.276 61.943 62.300 -0.134 0.000 0.889 632 V CB 1.233 32.957 31.823 -0.165 0.000 0.985 632 V HN 0.619 nan 8.190 nan 0.000 0.459 633 V N 4.371 124.160 119.914 -0.209 0.000 2.384 633 V HA 0.413 4.535 4.120 0.004 0.000 0.287 633 V C 0.232 176.129 176.094 -0.329 0.000 1.020 633 V CA -0.287 61.888 62.300 -0.209 0.000 0.850 633 V CB 1.763 33.490 31.823 -0.160 0.000 0.987 633 V HN 0.820 nan 8.190 nan 0.000 0.436 634 S N 4.600 120.144 115.700 -0.260 0.000 2.429 634 S HA 0.667 5.139 4.470 0.004 0.000 0.302 634 S C -0.311 174.156 174.600 -0.221 0.000 1.115 634 S CA -0.559 57.489 58.200 -0.253 0.000 1.095 634 S CB 1.018 64.157 63.200 -0.101 0.000 0.987 634 S HN 0.824 nan 8.310 nan 0.000 0.474 635 V N 3.535 123.289 119.914 -0.266 0.000 3.096 635 V HA 0.616 4.738 4.120 0.004 0.000 0.319 635 V C 1.318 177.362 176.094 -0.083 0.000 1.082 635 V CA -0.181 61.980 62.300 -0.233 0.000 1.022 635 V CB 0.729 32.350 31.823 -0.337 0.000 1.103 635 V HN 0.896 nan 8.190 nan 0.000 0.455 636 S N 2.172 117.858 115.700 -0.024 0.000 2.426 636 S HA -0.107 4.365 4.470 0.004 0.000 0.220 636 S C 1.077 175.697 174.600 0.033 0.000 1.040 636 S CA 1.361 59.589 58.200 0.047 0.000 1.094 636 S CB -0.968 62.292 63.200 0.101 0.000 1.072 636 S HN 1.468 nan 8.310 nan 0.000 0.415 637 S N 1.556 117.270 115.700 0.022 0.000 2.718 637 S HA 0.518 4.991 4.470 0.004 0.000 0.300 637 S C -2.574 172.024 174.600 -0.002 0.000 1.117 637 S CA -1.593 56.619 58.200 0.021 0.000 1.002 637 S CB 1.130 64.347 63.200 0.028 0.000 1.092 637 S HN 0.010 nan 8.310 nan 0.000 0.542 638 P HA -0.009 nan 4.420 nan 0.000 0.223 638 P C 0.474 177.764 177.300 -0.017 0.000 1.151 638 P CA 0.925 64.020 63.100 -0.010 0.000 0.787 638 P CB -0.060 31.643 31.700 0.006 0.000 0.788 639 D N -0.384 120.011 120.400 -0.008 0.000 2.224 639 D HA -0.067 4.576 4.640 0.004 0.000 0.205 639 D C 1.756 178.043 176.300 -0.021 0.000 0.965 639 D CA 1.043 55.037 54.000 -0.011 0.000 0.852 639 D CB -0.244 40.557 40.800 0.002 0.000 0.947 639 D HN 0.152 nan 8.370 nan 0.000 0.494 640 A N 1.010 123.818 122.820 -0.020 0.000 2.067 640 A HA 0.004 4.326 4.320 0.004 0.000 0.217 640 A C 2.494 180.059 177.584 -0.032 0.000 1.156 640 A CA 0.268 52.291 52.037 -0.025 0.000 0.683 640 A CB -0.407 18.578 19.000 -0.026 0.000 0.808 640 A HN 0.064 nan 8.150 nan 0.000 0.455 641 V N 0.873 120.758 119.914 -0.048 0.000 2.231 641 V HA -0.311 3.811 4.120 0.004 0.000 0.248 641 V C 3.091 179.175 176.094 -0.017 0.000 1.054 641 V CA 2.746 65.018 62.300 -0.046 0.000 1.015 641 V CB -1.517 30.265 31.823 -0.068 0.000 0.638 641 V HN 0.819 nan 8.190 nan 0.000 0.444 642 T N -2.594 111.931 114.554 -0.048 0.000 2.746 642 T HA -0.212 4.140 4.350 0.004 0.000 0.267 642 T C 1.787 176.402 174.700 -0.141 0.000 1.039 642 T CA 1.999 64.055 62.100 -0.074 0.000 1.142 642 T CB -0.894 67.933 68.868 -0.068 0.000 0.866 642 T HN 0.497 nan 8.240 nan 0.000 0.444 643 T N 0.958 115.408 114.554 -0.174 0.000 2.652 643 T HA -0.135 4.217 4.350 0.004 0.000 0.267 643 T C 1.525 175.897 174.700 -0.546 0.000 1.039 643 T CA 1.707 63.582 62.100 -0.375 0.000 1.153 643 T CB -0.811 67.911 68.868 -0.244 0.000 0.863 643 T HN 0.517 nan 8.240 nan 0.000 0.428 644 Y N 2.743 122.851 120.300 -0.319 0.000 2.165 644 Y HA -0.202 4.351 4.550 0.004 0.000 0.286 644 Y C 2.283 178.104 175.900 -0.132 0.000 1.155 644 Y CA 1.389 59.398 58.100 -0.151 0.000 1.164 644 Y CB -0.468 37.936 38.460 -0.093 0.000 0.978 644 Y HN 0.111 nan 8.280 nan 0.000 0.513 645 N N 0.168 118.841 118.700 -0.044 0.000 2.166 645 N HA -0.138 4.605 4.740 0.004 0.000 0.186 645 N C 2.059 177.468 175.510 -0.168 0.000 1.019 645 N CA 1.350 54.343 53.050 -0.094 0.000 0.856 645 N CB -1.087 37.381 38.487 -0.031 0.000 0.993 645 N HN 0.561 nan 8.380 nan 0.000 0.426 646 G N 0.209 108.874 108.800 -0.224 0.000 2.446 646 G HA2 -0.255 3.708 3.960 0.004 0.000 0.217 646 G HA3 -0.255 3.708 3.960 0.004 0.000 0.217 646 G C 1.100 175.904 174.900 -0.161 0.000 1.168 646 G CA 0.679 45.645 45.100 -0.224 0.000 0.771 646 G HN 0.286 nan 8.290 nan 0.000 0.551 647 Y N -0.167 120.026 120.300 -0.179 0.000 2.293 647 Y HA 0.085 4.637 4.550 0.004 0.000 0.291 647 Y C 2.509 178.248 175.900 -0.268 0.000 1.137 647 Y CA 0.268 58.238 58.100 -0.216 0.000 1.202 647 Y CB -0.826 37.487 38.460 -0.244 0.000 0.990 647 Y HN 0.178 nan 8.280 nan 0.000 0.537 648 L N -1.002 120.097 121.223 -0.207 0.000 2.109 648 L HA -0.095 4.248 4.340 0.004 0.000 0.207 648 L C 2.347 179.138 176.870 -0.132 0.000 1.086 648 L CA 1.976 56.668 54.840 -0.246 0.000 0.760 648 L CB -0.836 41.004 42.059 -0.365 0.000 0.910 648 L HN 0.164 nan 8.230 nan 0.000 0.437 649 T N -1.482 113.009 114.554 -0.106 0.000 3.067 649 T HA 0.083 4.436 4.350 0.004 0.000 0.261 649 T C 1.144 175.813 174.700 -0.052 0.000 1.110 649 T CA 0.533 62.591 62.100 -0.069 0.000 1.113 649 T CB -0.066 68.764 68.868 -0.063 0.000 0.917 649 T HN 0.351 nan 8.240 nan 0.000 0.499 650 S N 1.521 117.192 115.700 -0.048 0.000 2.633 650 S HA 0.301 4.774 4.470 0.004 0.000 0.257 650 S C 0.312 174.883 174.600 -0.048 0.000 1.265 650 S CA -0.497 57.681 58.200 -0.036 0.000 0.980 650 S CB 0.792 63.984 63.200 -0.012 0.000 1.017 650 S HN 0.567 nan 8.310 nan 0.000 0.577 651 S N 0.579 116.247 115.700 -0.053 0.000 2.505 651 S HA 0.641 5.113 4.470 0.004 0.000 0.280 651 S C 0.019 174.564 174.600 -0.093 0.000 1.197 651 S CA -0.572 57.583 58.200 -0.076 0.000 1.138 651 S CB 0.041 63.191 63.200 -0.083 0.000 1.010 651 S HN 0.614 nan 8.310 nan 0.000 0.480 652 S N 0.000 115.642 115.700 -0.097 0.000 2.498 652 S HA 0.000 4.473 4.470 0.004 0.000 0.327 652 S CA 0.000 58.136 58.200 -0.108 0.000 1.107 652 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 652 S HN 0.000 nan 8.310 nan 0.000 0.517