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 1tue_1_K DATA FIRST_RESID 428 DATA SEQUENCE NMSQWIRFRC SKIDEGGDWR PIVQFLRYQQ IEFITFLGAL KSFLKGTPKK DATA SEQUENCE NCLVFCGPAN TGKSYFGMSF IHFIQGAVIS FVNSTSHFWL EPLTDTKVAM DATA SEQUENCE LDDATTTCWT YFDTYMRNAL DGNPIXXXXX XXXXXQLKCP PILLTTNIHP DATA SEQUENCE AKDNRWPYLE SRITVFEFPN AFPFDKNGNP VYEINDKNWK CFFERTWSRL DATA SEQUENCE DL 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 428 N HA 0.000 nan 4.740 nan 0.000 0.220 428 N C 0.000 175.572 175.510 0.104 0.000 1.280 428 N CA 0.000 53.074 53.050 0.040 0.000 0.885 428 N CB 0.000 38.510 38.487 0.038 0.000 1.341 429 M N 0.461 120.110 119.600 0.081 0.000 2.086 429 M HA 0.077 4.557 4.480 -0.001 0.000 0.261 429 M C 1.272 177.681 176.300 0.182 0.000 1.067 429 M CA 2.009 57.387 55.300 0.131 0.000 1.116 429 M CB -0.941 31.696 32.600 0.063 0.000 1.348 429 M HN 0.613 nan 8.290 nan 0.000 0.407 430 S N 0.116 115.893 115.700 0.129 0.000 2.359 430 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 430 S C 1.843 176.659 174.600 0.361 0.000 1.035 430 S CA 1.296 59.608 58.200 0.186 0.000 1.018 430 S CB -0.476 62.813 63.200 0.147 0.000 0.876 430 S HN 0.524 nan 8.310 nan 0.000 0.448 431 Q N 0.112 120.074 119.800 0.270 0.000 2.084 431 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 431 Q C 1.840 178.011 176.000 0.285 0.000 0.978 431 Q CA 1.019 56.972 55.803 0.250 0.000 0.844 431 Q CB -0.536 28.310 28.738 0.180 0.000 0.898 431 Q HN 0.753 nan 8.270 nan 0.000 0.426 432 W N 1.040 122.399 121.300 0.099 0.000 2.355 432 W HA -0.168 4.492 4.660 -0.001 0.000 0.309 432 W C 1.712 178.284 176.519 0.087 0.000 1.206 432 W CA 0.981 58.376 57.345 0.083 0.000 1.284 432 W CB -0.195 29.266 29.460 0.002 0.000 1.145 432 W HN 0.086 nan 8.180 nan 0.000 0.502 433 I N 0.385 120.994 120.570 0.065 0.000 2.252 433 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 433 I C 2.762 178.887 176.117 0.014 0.000 1.102 433 I CA 1.291 62.554 61.300 -0.062 0.000 1.385 433 I CB -0.727 37.335 38.000 0.104 0.000 1.064 433 I HN -0.069 nan 8.210 nan 0.000 0.414 434 R N 0.461 121.077 120.500 0.193 0.000 2.091 434 R HA -0.233 4.107 4.340 -0.001 0.000 0.238 434 R C 2.414 178.678 176.300 -0.060 0.000 1.136 434 R CA 1.885 58.010 56.100 0.043 0.000 0.959 434 R CB -0.372 29.972 30.300 0.074 0.000 0.856 434 R HN 0.249 nan 8.270 nan 0.000 0.437 435 F N 1.578 121.403 119.950 -0.208 0.000 2.095 435 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 435 F C 2.213 177.742 175.800 -0.452 0.000 1.104 435 F CA 1.515 59.329 58.000 -0.310 0.000 1.232 435 F CB -0.153 38.635 39.000 -0.354 0.000 0.987 435 F HN -0.111 nan 8.300 nan 0.000 0.475 436 R N 0.176 120.147 120.500 -0.881 0.000 2.091 436 R HA -0.186 4.154 4.340 -0.001 0.000 0.238 436 R C 2.411 178.304 176.300 -0.677 0.000 1.136 436 R CA 1.587 57.060 56.100 -1.044 0.000 0.959 436 R CB -1.842 27.712 30.300 -1.244 0.000 0.856 436 R HN 0.402 nan 8.270 nan 0.000 0.437 437 C N 0.775 119.851 119.300 -0.373 0.000 2.411 437 C HA -0.100 4.360 4.460 -0.001 0.000 0.279 437 C C 2.924 177.814 174.990 -0.167 0.000 1.288 437 C CA 1.379 60.337 59.018 -0.100 0.000 1.764 437 C CB -1.116 26.647 27.740 0.038 0.000 1.974 437 C HN 0.618 nan 8.230 nan 0.000 0.498 438 S N 0.239 115.768 115.700 -0.285 0.000 2.481 438 S HA -0.061 4.408 4.470 -0.001 0.000 0.231 438 S C 1.481 175.914 174.600 -0.279 0.000 0.996 438 S CA 1.001 59.054 58.200 -0.244 0.000 0.942 438 S CB -0.397 62.670 63.200 -0.221 0.000 0.768 438 S HN 0.677 nan 8.310 nan 0.000 0.520 439 K N 0.259 120.415 120.400 -0.407 0.000 2.404 439 K HA 0.371 4.691 4.320 -0.001 0.000 0.194 439 K C -0.208 176.278 176.600 -0.191 0.000 1.023 439 K CA 0.153 56.229 56.287 -0.352 0.000 1.094 439 K CB 0.147 32.321 32.500 -0.544 0.000 0.841 439 K HN 0.463 nan 8.250 nan 0.000 0.523 440 I N 0.962 121.458 120.570 -0.123 0.000 2.646 440 I HA 0.120 4.289 4.170 -0.001 0.000 0.299 440 I C -0.311 175.813 176.117 0.012 0.000 1.036 440 I CA -1.018 60.273 61.300 -0.015 0.000 1.074 440 I CB 1.929 39.975 38.000 0.077 0.000 1.258 440 I HN -0.129 nan 8.210 nan 0.000 0.430 441 D N 4.651 125.071 120.400 0.034 0.000 2.414 441 D HA 0.111 4.750 4.640 -0.001 0.000 0.242 441 D C 0.018 176.349 176.300 0.051 0.000 1.129 441 D CA 0.115 54.135 54.000 0.033 0.000 0.885 441 D CB 0.813 41.636 40.800 0.038 0.000 1.198 441 D HN 0.464 nan 8.370 nan 0.000 0.437 442 E N -0.344 119.877 120.200 0.036 0.000 2.410 442 E HA 0.364 4.713 4.350 -0.001 0.000 0.255 442 E C 1.022 177.649 176.600 0.045 0.000 1.194 442 E CA -0.040 56.385 56.400 0.040 0.000 0.955 442 E CB 0.453 30.165 29.700 0.021 0.000 0.988 442 E HN 0.636 nan 8.360 nan 0.000 0.461 443 G N 0.136 108.963 108.800 0.046 0.000 2.163 443 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.213 443 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.213 443 G C 0.458 175.394 174.900 0.060 0.000 0.991 443 G CA -0.295 44.832 45.100 0.045 0.000 0.653 443 G HN 0.767 nan 8.290 nan 0.000 0.518 444 G N -0.728 108.119 108.800 0.079 0.000 2.588 444 G HA2 0.490 4.450 3.960 -0.001 0.000 0.278 444 G HA3 0.490 4.450 3.960 -0.001 0.000 0.278 444 G C -0.748 174.216 174.900 0.105 0.000 1.307 444 G CA 0.545 45.702 45.100 0.095 0.000 1.016 444 G HN 0.416 nan 8.290 nan 0.000 0.503 445 D N -1.142 119.331 120.400 0.121 0.000 2.788 445 D HA 0.127 4.767 4.640 -0.001 0.000 0.247 445 D C 0.896 177.322 176.300 0.209 0.000 1.236 445 D CA -0.933 53.160 54.000 0.155 0.000 0.898 445 D CB 0.790 41.650 40.800 0.100 0.000 1.401 445 D HN 0.412 nan 8.370 nan 0.000 0.549 446 W N 5.815 127.114 121.300 -0.002 0.000 2.678 446 W HA 0.070 4.729 4.660 -0.001 0.000 0.256 446 W C 0.814 177.310 176.519 -0.038 0.000 1.280 446 W CA 0.071 57.418 57.345 0.003 0.000 1.345 446 W CB -0.573 28.907 29.460 0.034 0.000 1.118 446 W HN 0.359 nan 8.180 nan 0.000 0.629 447 R N 1.060 121.443 120.500 -0.195 0.000 2.073 447 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 447 R C -0.153 175.949 176.300 -0.329 0.000 1.134 447 R CA 2.111 57.950 56.100 -0.435 0.000 0.952 447 R CB -1.924 28.268 30.300 -0.180 0.000 0.850 447 R HN 0.149 nan 8.270 nan 0.000 0.433 448 P HA -0.133 nan 4.420 nan 0.000 0.219 448 P C 1.184 178.351 177.300 -0.221 0.000 1.146 448 P CA 1.234 64.293 63.100 -0.067 0.000 0.808 448 P CB -0.063 31.669 31.700 0.052 0.000 0.779 449 I N -1.225 119.187 120.570 -0.263 0.000 2.142 449 I HA -0.209 3.961 4.170 -0.001 0.000 0.240 449 I C 2.183 178.088 176.117 -0.353 0.000 1.078 449 I CA 1.378 62.504 61.300 -0.290 0.000 1.343 449 I CB -0.831 36.879 38.000 -0.484 0.000 1.046 449 I HN -0.183 nan 8.210 nan 0.000 0.405 450 V N 0.373 119.998 119.914 -0.483 0.000 2.287 450 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 450 V C 2.387 178.166 176.094 -0.526 0.000 1.053 450 V CA 1.884 63.833 62.300 -0.586 0.000 1.027 450 V CB -0.885 30.293 31.823 -1.074 0.000 0.646 450 V HN 0.473 nan 8.190 nan 0.000 0.447 451 Q N -1.077 118.406 119.800 -0.529 0.000 2.124 451 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 451 Q C 2.141 177.656 176.000 -0.808 0.000 0.977 451 Q CA 1.925 57.405 55.803 -0.539 0.000 0.850 451 Q CB -0.295 28.217 28.738 -0.376 0.000 0.901 451 Q HN 0.661 nan 8.270 nan 0.000 0.429 452 F N 1.150 120.416 119.950 -1.140 0.000 2.134 452 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 452 F C 1.663 177.068 175.800 -0.658 0.000 1.097 452 F CA 1.206 58.583 58.000 -1.038 0.000 1.264 452 F CB -0.156 38.376 39.000 -0.780 0.000 1.001 452 F HN -0.033 nan 8.300 nan 0.000 0.479 453 L N 0.039 120.796 121.223 -0.777 0.000 2.017 453 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 453 L C 2.686 179.176 176.870 -0.634 0.000 1.073 453 L CA 1.630 55.970 54.840 -0.834 0.000 0.745 453 L CB -0.638 41.004 42.059 -0.695 0.000 0.894 453 L HN 0.038 nan 8.230 nan 0.000 0.432 454 R N -1.227 118.996 120.500 -0.461 0.000 2.115 454 R HA -0.195 4.145 4.340 -0.001 0.000 0.230 454 R C 2.282 178.393 176.300 -0.315 0.000 1.111 454 R CA 1.391 57.295 56.100 -0.325 0.000 0.976 454 R CB -0.539 29.614 30.300 -0.245 0.000 0.870 454 R HN 0.320 nan 8.270 nan 0.000 0.445 455 Y N 1.852 121.870 120.300 -0.469 0.000 2.256 455 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 455 Y C 1.719 177.369 175.900 -0.415 0.000 1.155 455 Y CA 1.425 59.300 58.100 -0.375 0.000 1.203 455 Y CB 0.144 38.398 38.460 -0.345 0.000 0.980 455 Y HN -0.055 nan 8.280 nan 0.000 0.530 456 Q N 0.230 119.629 119.800 -0.668 0.000 2.280 456 Q HA 0.016 4.356 4.340 -0.001 0.000 0.202 456 Q C 0.132 175.802 176.000 -0.550 0.000 0.903 456 Q CA 0.401 55.774 55.803 -0.717 0.000 0.948 456 Q CB 0.371 28.510 28.738 -0.998 0.000 1.058 456 Q HN 0.600 nan 8.270 nan 0.000 0.493 457 Q N -0.833 118.703 119.800 -0.439 0.000 2.460 457 Q HA -0.198 4.142 4.340 -0.001 0.000 0.248 457 Q C -0.227 175.629 176.000 -0.241 0.000 0.847 457 Q CA 0.712 56.340 55.803 -0.292 0.000 1.214 457 Q CB -2.244 26.348 28.738 -0.243 0.000 1.523 457 Q HN 0.454 nan 8.270 nan 0.000 0.602 458 I N 1.311 121.690 120.570 -0.319 0.000 2.428 458 I HA 0.125 4.295 4.170 -0.001 0.000 0.289 458 I C 0.941 176.989 176.117 -0.115 0.000 1.019 458 I CA -0.374 60.801 61.300 -0.208 0.000 1.351 458 I CB 0.882 38.640 38.000 -0.402 0.000 1.412 458 I HN -0.122 nan 8.210 nan 0.000 0.513 459 E N 4.391 124.601 120.200 0.016 0.000 2.223 459 E HA 0.027 4.377 4.350 -0.001 0.000 0.282 459 E C 0.400 177.069 176.600 0.116 0.000 1.046 459 E CA -0.015 56.421 56.400 0.059 0.000 0.857 459 E CB 0.492 30.238 29.700 0.076 0.000 1.055 459 E HN 0.396 nan 8.360 nan 0.000 0.409 460 F N 5.823 125.761 119.950 -0.020 0.000 2.095 460 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 460 F C 1.309 177.195 175.800 0.144 0.000 1.104 460 F CA 1.463 59.480 58.000 0.028 0.000 1.232 460 F CB 0.053 39.030 39.000 -0.039 0.000 0.987 460 F HN 0.545 nan 8.300 nan 0.000 0.475 461 I N 0.131 120.648 120.570 -0.087 0.000 2.315 461 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 461 I C 2.279 178.347 176.117 -0.082 0.000 1.117 461 I CA 1.573 62.771 61.300 -0.171 0.000 1.404 461 I CB -2.008 35.996 38.000 0.008 0.000 1.071 461 I HN 0.198 nan 8.210 nan 0.000 0.419 462 T N 1.268 115.846 114.554 0.041 0.000 2.708 462 T HA -0.198 4.152 4.350 -0.001 0.000 0.266 462 T C 1.793 176.622 174.700 0.214 0.000 1.037 462 T CA 1.308 63.493 62.100 0.141 0.000 1.146 462 T CB -0.546 68.448 68.868 0.211 0.000 0.865 462 T HN 0.229 nan 8.240 nan 0.000 0.435 463 F N 1.431 121.378 119.950 -0.004 0.000 2.095 463 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 463 F C 1.980 177.713 175.800 -0.112 0.000 1.104 463 F CA 0.851 58.733 58.000 -0.197 0.000 1.232 463 F CB -0.459 38.324 39.000 -0.361 0.000 0.987 463 F HN 0.012 nan 8.300 nan 0.000 0.475 464 L N 0.447 121.580 121.223 -0.150 0.000 2.083 464 L HA 0.002 4.341 4.340 -0.001 0.000 0.209 464 L C 2.547 179.345 176.870 -0.120 0.000 1.083 464 L CA 2.081 56.812 54.840 -0.180 0.000 0.752 464 L CB -1.449 40.380 42.059 -0.383 0.000 0.899 464 L HN 0.227 nan 8.230 nan 0.000 0.433 465 G N -1.452 107.300 108.800 -0.078 0.000 2.408 465 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 465 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 465 G C 1.603 176.505 174.900 0.004 0.000 1.150 465 G CA 0.706 45.794 45.100 -0.019 0.000 0.776 465 G HN 0.574 nan 8.290 nan 0.000 0.542 466 A N 0.403 123.230 122.820 0.011 0.000 1.898 466 A HA 0.098 4.417 4.320 -0.001 0.000 0.216 466 A C 2.331 179.904 177.584 -0.018 0.000 1.181 466 A CA 1.570 53.639 52.037 0.054 0.000 0.620 466 A CB -0.452 18.695 19.000 0.245 0.000 0.819 466 A HN 0.392 nan 8.150 nan 0.000 0.442 467 L N 0.179 121.277 121.223 -0.209 0.000 2.046 467 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 467 L C 2.307 179.238 176.870 0.101 0.000 1.077 467 L CA 2.595 57.358 54.840 -0.127 0.000 0.747 467 L CB -0.595 41.291 42.059 -0.287 0.000 0.896 467 L HN 0.501 nan 8.230 nan 0.000 0.432 468 K N -1.066 119.367 120.400 0.054 0.000 2.020 468 K HA -0.192 4.127 4.320 -0.001 0.000 0.212 468 K C 2.045 178.695 176.600 0.084 0.000 1.050 468 K CA 2.031 58.360 56.287 0.070 0.000 0.929 468 K CB -0.207 32.311 32.500 0.029 0.000 0.714 468 K HN 0.380 nan 8.250 nan 0.000 0.443 469 S N 0.369 116.121 115.700 0.087 0.000 2.368 469 S HA -0.120 4.350 4.470 -0.001 0.000 0.224 469 S C 1.527 176.202 174.600 0.125 0.000 1.029 469 S CA 1.161 59.414 58.200 0.088 0.000 0.988 469 S CB -0.452 62.799 63.200 0.084 0.000 0.838 469 S HN 0.402 nan 8.310 nan 0.000 0.462 470 F N 2.445 122.401 119.950 0.009 0.000 2.095 470 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 470 F C 1.741 177.566 175.800 0.041 0.000 1.104 470 F CA 1.398 59.407 58.000 0.015 0.000 1.232 470 F CB -0.386 38.603 39.000 -0.019 0.000 0.987 470 F HN 0.090 nan 8.300 nan 0.000 0.475 471 L N -0.268 121.002 121.223 0.079 0.000 2.291 471 L HA -0.126 4.214 4.340 -0.001 0.000 0.214 471 L C 2.136 178.986 176.870 -0.033 0.000 1.120 471 L CA 0.983 55.832 54.840 0.016 0.000 0.799 471 L CB -0.522 41.663 42.059 0.209 0.000 0.925 471 L HN 0.086 nan 8.230 nan 0.000 0.446 472 K N 0.125 120.514 120.400 -0.017 0.000 2.305 472 K HA 0.079 4.399 4.320 -0.001 0.000 0.199 472 K C 1.170 177.736 176.600 -0.057 0.000 1.047 472 K CA 0.585 56.856 56.287 -0.026 0.000 0.976 472 K CB 0.062 32.561 32.500 -0.003 0.000 0.765 472 K HN 0.326 nan 8.250 nan 0.000 0.474 473 G N 2.733 111.474 108.800 -0.098 0.000 2.273 473 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.280 473 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.280 473 G C 0.134 175.010 174.900 -0.041 0.000 1.047 473 G CA 0.614 45.651 45.100 -0.106 0.000 0.869 473 G HN 0.401 nan 8.290 nan 0.000 0.502 474 T N -0.083 114.466 114.554 -0.009 0.000 2.916 474 T HA 0.489 4.839 4.350 -0.001 0.000 0.303 474 T C -1.581 173.132 174.700 0.021 0.000 1.025 474 T CA -1.018 61.087 62.100 0.009 0.000 1.142 474 T CB 0.955 69.834 68.868 0.019 0.000 0.947 474 T HN 0.109 nan 8.240 nan 0.000 0.544 475 P HA 0.002 nan 4.420 nan 0.000 0.261 475 P C 0.388 177.711 177.300 0.039 0.000 1.158 475 P CA 0.543 63.657 63.100 0.024 0.000 0.758 475 P CB 0.082 31.792 31.700 0.017 0.000 0.763 476 K N 0.816 121.247 120.400 0.052 0.000 3.587 476 K HA -0.189 4.131 4.320 -0.001 0.000 0.294 476 K C 0.426 177.071 176.600 0.075 0.000 1.279 476 K CA 1.188 57.512 56.287 0.063 0.000 1.004 476 K CB -0.895 31.634 32.500 0.048 0.000 1.276 476 K HN 0.467 nan 8.250 nan 0.000 0.459 477 K N 0.435 120.884 120.400 0.083 0.000 2.592 477 K HA 0.107 4.426 4.320 -0.001 0.000 0.203 477 K C 0.258 176.962 176.600 0.173 0.000 1.070 477 K CA 0.389 56.744 56.287 0.114 0.000 1.062 477 K CB 0.338 32.894 32.500 0.092 0.000 0.814 477 K HN 0.501 nan 8.250 nan 0.000 0.502 478 N N -0.748 118.043 118.700 0.152 0.000 2.273 478 N HA 0.033 4.773 4.740 -0.001 0.000 0.231 478 N C -0.528 175.154 175.510 0.287 0.000 1.134 478 N CA -0.448 52.682 53.050 0.133 0.000 0.856 478 N CB 0.441 38.921 38.487 -0.011 0.000 1.068 478 N HN -0.033 nan 8.380 nan 0.000 0.510 479 C N 1.270 120.786 119.300 0.361 0.000 2.442 479 C HA 0.491 4.951 4.460 -0.001 0.000 0.335 479 C C -0.830 174.277 174.990 0.195 0.000 1.134 479 C CA -0.922 58.295 59.018 0.333 0.000 1.344 479 C CB -0.384 27.509 27.740 0.255 0.000 1.956 479 C HN 0.452 nan 8.230 nan 0.000 0.438 480 L N 5.918 127.154 121.223 0.023 0.000 2.309 480 L HA 0.783 5.123 4.340 -0.001 0.000 0.282 480 L C -0.600 176.151 176.870 -0.199 0.000 1.036 480 L CA -0.437 54.265 54.840 -0.229 0.000 0.806 480 L CB 1.940 43.519 42.059 -0.801 0.000 1.220 480 L HN 0.434 nan 8.230 nan 0.000 0.429 481 V N 3.154 123.045 119.914 -0.039 0.000 2.483 481 V HA 0.397 4.517 4.120 -0.001 0.000 0.297 481 V C -0.810 175.479 176.094 0.326 0.000 1.027 481 V CA -0.602 61.718 62.300 0.033 0.000 0.855 481 V CB 1.686 33.528 31.823 0.032 0.000 0.995 481 V HN 0.335 nan 8.190 nan 0.000 0.424 482 F N 3.242 123.308 119.950 0.193 0.000 2.361 482 F HA 0.547 5.074 4.527 -0.001 0.000 0.364 482 F C 0.315 176.204 175.800 0.148 0.000 1.120 482 F CA -1.276 56.873 58.000 0.248 0.000 1.102 482 F CB 1.259 40.231 39.000 -0.047 0.000 1.183 482 F HN 0.507 nan 8.300 nan 0.000 0.476 483 C N 3.047 122.619 119.300 0.453 0.000 2.345 483 C HA 0.968 5.427 4.460 -0.001 0.000 0.323 483 C C 0.068 175.247 174.990 0.316 0.000 1.276 483 C CA 0.142 59.323 59.018 0.272 0.000 1.543 483 C CB 0.123 27.922 27.740 0.099 0.000 2.211 483 C HN 1.065 nan 8.230 nan 0.000 0.493 484 G N 5.760 114.702 108.800 0.238 0.000 2.328 484 G HA2 0.468 4.428 3.960 -0.001 0.000 0.295 484 G HA3 0.468 4.428 3.960 -0.001 0.000 0.295 484 G C -3.472 171.535 174.900 0.178 0.000 1.413 484 G CA -0.682 44.556 45.100 0.230 0.000 0.817 484 G HN 0.472 nan 8.290 nan 0.000 0.546 485 P HA 0.259 nan 4.420 nan 0.000 0.272 485 P C 1.051 178.436 177.300 0.142 0.000 1.243 485 P CA 0.847 64.031 63.100 0.140 0.000 0.803 485 P CB 0.580 32.360 31.700 0.134 0.000 0.974 486 A N 1.589 124.482 122.820 0.121 0.000 2.014 486 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 486 A C 1.431 179.094 177.584 0.133 0.000 1.163 486 A CA 1.504 53.608 52.037 0.111 0.000 0.652 486 A CB -1.230 17.823 19.000 0.088 0.000 0.808 486 A HN 0.697 nan 8.150 nan 0.000 0.449 487 N N 0.058 118.853 118.700 0.158 0.000 2.398 487 N HA -0.072 4.667 4.740 -0.001 0.000 0.188 487 N C 1.024 176.707 175.510 0.288 0.000 1.122 487 N CA 1.407 54.576 53.050 0.199 0.000 0.866 487 N CB -1.101 37.497 38.487 0.186 0.000 0.970 487 N HN 0.407 nan 8.380 nan 0.000 0.462 488 T N -4.661 110.066 114.554 0.289 0.000 3.067 488 T HA 0.259 4.609 4.350 -0.001 0.000 0.261 488 T C 1.535 176.573 174.700 0.562 0.000 1.110 488 T CA 0.527 62.872 62.100 0.409 0.000 1.113 488 T CB -0.492 68.594 68.868 0.363 0.000 0.917 488 T HN 0.353 nan 8.240 nan 0.000 0.499 489 G N 2.530 111.537 108.800 0.345 0.000 2.159 489 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.256 489 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.256 489 G C 0.816 175.874 174.900 0.264 0.000 0.977 489 G CA 0.713 45.933 45.100 0.200 0.000 0.652 489 G HN 0.799 nan 8.290 nan 0.000 0.531 490 K N 0.013 120.495 120.400 0.136 0.000 2.103 490 K HA -0.002 4.317 4.320 -0.001 0.000 0.207 490 K C 2.280 178.931 176.600 0.085 0.000 1.048 490 K CA 2.029 58.202 56.287 -0.191 0.000 0.930 490 K CB -0.383 31.852 32.500 -0.442 0.000 0.716 490 K HN 0.276 nan 8.250 nan 0.000 0.444 491 S N 0.314 116.082 115.700 0.113 0.000 2.377 491 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 491 S C 1.685 176.373 174.600 0.147 0.000 1.030 491 S CA 0.672 58.947 58.200 0.126 0.000 0.970 491 S CB -0.468 62.785 63.200 0.088 0.000 0.830 491 S HN 0.454 nan 8.310 nan 0.000 0.473 492 Y N 1.748 122.049 120.300 0.000 0.000 2.128 492 Y HA -0.224 4.326 4.550 -0.001 0.000 0.284 492 Y C 1.995 177.942 175.900 0.079 0.000 1.154 492 Y CA 1.509 59.580 58.100 -0.047 0.000 1.149 492 Y CB -0.631 37.663 38.460 -0.276 0.000 0.976 492 Y HN 0.233 nan 8.280 nan 0.000 0.505 493 F N 0.749 120.653 119.950 -0.077 0.000 2.069 493 F HA -0.057 4.469 4.527 -0.000 0.000 0.298 493 F C 2.459 178.383 175.800 0.206 0.000 1.113 493 F CA 2.029 60.026 58.000 -0.004 0.000 1.214 493 F CB -1.069 38.024 39.000 0.155 0.000 0.978 493 F HN 0.093 nan 8.300 nan 0.000 0.474 494 G N 0.002 108.962 108.800 0.266 0.000 2.446 494 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.217 494 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.217 494 G C 1.612 176.582 174.900 0.117 0.000 1.168 494 G CA 1.081 46.329 45.100 0.246 0.000 0.771 494 G HN 0.392 nan 8.290 nan 0.000 0.551 495 M N 2.094 121.735 119.600 0.068 0.000 2.159 495 M HA -0.081 4.398 4.480 -0.001 0.000 0.263 495 M C 2.810 179.122 176.300 0.019 0.000 1.063 495 M CA 1.958 57.283 55.300 0.041 0.000 1.110 495 M CB -0.368 32.248 32.600 0.027 0.000 1.374 495 M HN 0.352 nan 8.290 nan 0.000 0.411 496 S N -0.531 115.134 115.700 -0.058 0.000 2.383 496 S HA -0.209 4.261 4.470 -0.001 0.000 0.229 496 S C 1.964 176.600 174.600 0.059 0.000 1.030 496 S CA 1.410 59.625 58.200 0.026 0.000 1.002 496 S CB -1.311 61.896 63.200 0.011 0.000 0.829 496 S HN 0.583 nan 8.310 nan 0.000 0.467 497 F N 2.407 122.198 119.950 -0.266 0.000 2.113 497 F HA 0.087 4.614 4.527 -0.000 0.000 0.297 497 F C 2.045 177.722 175.800 -0.206 0.000 1.103 497 F CA 1.032 58.645 58.000 -0.645 0.000 1.248 497 F CB -0.296 38.282 39.000 -0.704 0.000 0.999 497 F HN 0.106 nan 8.300 nan 0.000 0.475 498 I N 0.343 120.873 120.570 -0.067 0.000 2.264 498 I HA -0.314 3.856 4.170 -0.001 0.000 0.248 498 I C 2.411 178.480 176.117 -0.079 0.000 1.111 498 I CA 1.946 63.208 61.300 -0.065 0.000 1.382 498 I CB -1.759 36.279 38.000 0.064 0.000 1.060 498 I HN 0.323 nan 8.210 nan 0.000 0.418 499 H N 0.540 119.555 119.070 -0.092 0.000 2.326 499 H HA -0.235 4.320 4.556 -0.001 0.000 0.301 499 H C 2.192 177.472 175.328 -0.080 0.000 1.081 499 H CA 1.881 57.898 56.048 -0.051 0.000 1.334 499 H CB -0.366 29.398 29.762 0.004 0.000 1.385 499 H HN 0.175 nan 8.280 nan 0.000 0.504 500 F N 0.424 120.285 119.950 -0.149 0.000 2.091 500 F HA -0.206 4.320 4.527 -0.000 0.000 0.299 500 F C 2.147 177.722 175.800 -0.375 0.000 1.103 500 F CA 1.739 59.598 58.000 -0.235 0.000 1.228 500 F CB -0.578 38.263 39.000 -0.265 0.000 0.984 500 F HN 0.279 nan 8.300 nan 0.000 0.477 501 I N 0.688 120.884 120.570 -0.624 0.000 3.111 501 I HA -0.079 4.090 4.170 -0.001 0.000 0.272 501 I C 0.760 176.798 176.117 -0.132 0.000 1.268 501 I CA 0.772 61.735 61.300 -0.561 0.000 1.467 501 I CB -0.560 37.129 38.000 -0.518 0.000 1.087 501 I HN 0.343 nan 8.210 nan 0.000 0.467 502 Q N 0.536 120.226 119.800 -0.183 0.000 2.463 502 Q HA -0.169 4.171 4.340 -0.001 0.000 0.299 502 Q C 0.513 176.539 176.000 0.045 0.000 1.353 502 Q CA 0.380 56.167 55.803 -0.026 0.000 0.828 502 Q CB -2.099 26.714 28.738 0.125 0.000 1.157 502 Q HN 0.658 nan 8.270 nan 0.000 0.436 503 G N -0.289 108.501 108.800 -0.017 0.000 2.525 503 G HA2 0.698 4.658 3.960 -0.001 0.000 0.287 503 G HA3 0.698 4.658 3.960 -0.001 0.000 0.287 503 G C -0.448 174.450 174.900 -0.004 0.000 1.350 503 G CA 0.083 45.174 45.100 -0.014 0.000 1.039 503 G HN 0.391 nan 8.290 nan 0.000 0.513 504 A N -1.097 121.724 122.820 0.001 0.000 2.317 504 A HA 0.617 4.937 4.320 -0.001 0.000 0.327 504 A C -0.503 177.104 177.584 0.037 0.000 1.178 504 A CA -0.454 51.590 52.037 0.012 0.000 0.817 504 A CB 1.579 20.575 19.000 -0.006 0.000 1.189 504 A HN 0.736 nan 8.150 nan 0.000 0.489 505 V N 4.010 123.950 119.914 0.043 0.000 2.406 505 V HA 0.284 4.403 4.120 -0.001 0.000 0.272 505 V C -0.037 176.094 176.094 0.061 0.000 1.043 505 V CA 0.113 62.446 62.300 0.054 0.000 0.915 505 V CB 0.590 32.444 31.823 0.052 0.000 0.988 505 V HN 0.718 nan 8.190 nan 0.000 0.466 506 I N 3.642 124.261 120.570 0.083 0.000 2.460 506 I HA 0.411 4.580 4.170 -0.001 0.000 0.298 506 I C 0.229 176.420 176.117 0.124 0.000 0.989 506 I CA 0.106 61.478 61.300 0.120 0.000 1.173 506 I CB 2.056 40.154 38.000 0.163 0.000 1.338 506 I HN 0.543 nan 8.210 nan 0.000 0.456 507 S N 5.587 121.352 115.700 0.109 0.000 2.456 507 S HA 0.378 4.847 4.470 -0.001 0.000 0.316 507 S C -0.468 174.077 174.600 -0.092 0.000 1.089 507 S CA -0.508 57.707 58.200 0.025 0.000 1.101 507 S CB 0.768 63.965 63.200 -0.006 0.000 0.995 507 S HN 0.376 nan 8.310 nan 0.000 0.468 508 F N 4.212 123.952 119.950 -0.349 0.000 2.578 508 F HA 0.348 4.875 4.527 -0.000 0.000 0.376 508 F C -0.372 174.884 175.800 -0.906 0.000 1.085 508 F CA -0.007 57.494 58.000 -0.832 0.000 1.260 508 F CB 0.320 38.962 39.000 -0.597 0.000 1.095 508 F HN 0.282 nan 8.300 nan 0.000 0.573 509 V N 6.724 125.180 119.914 -2.430 0.000 2.588 509 V HA 0.195 4.315 4.120 -0.001 0.000 0.304 509 V C -0.324 174.594 176.094 -1.960 0.000 1.042 509 V CA -1.252 60.006 62.300 -1.738 0.000 0.877 509 V CB 1.792 32.913 31.823 -1.171 0.000 0.996 509 V HN 0.770 nan 8.190 nan 0.000 0.425 510 N N 2.837 120.873 118.700 -1.107 0.000 2.482 510 N HA 0.350 5.089 4.740 -0.001 0.000 0.242 510 N C -0.628 174.715 175.510 -0.279 0.000 1.100 510 N CA 0.162 52.875 53.050 -0.562 0.000 0.946 510 N CB 0.460 38.835 38.487 -0.186 0.000 1.227 510 N HN 0.688 nan 8.380 nan 0.000 0.508 511 S N 1.066 116.654 115.700 -0.187 0.000 2.565 511 S HA 0.170 4.640 4.470 -0.001 0.000 0.269 511 S C 1.011 175.614 174.600 0.004 0.000 1.153 511 S CA -0.575 57.602 58.200 -0.039 0.000 0.835 511 S CB 1.194 64.415 63.200 0.036 0.000 1.122 511 S HN 0.569 nan 8.310 nan 0.000 0.462 512 T N 0.066 114.608 114.554 -0.021 0.000 2.995 512 T HA 0.112 4.462 4.350 -0.001 0.000 0.269 512 T C 1.029 175.567 174.700 -0.271 0.000 1.091 512 T CA 0.852 62.894 62.100 -0.096 0.000 1.128 512 T CB -0.182 68.656 68.868 -0.049 0.000 0.891 512 T HN 0.401 nan 8.240 nan 0.000 0.492 513 S N 0.460 116.080 115.700 -0.134 0.000 2.586 513 S HA 0.234 4.703 4.470 -0.001 0.000 0.274 513 S C 0.245 174.764 174.600 -0.135 0.000 1.281 513 S CA -0.780 57.347 58.200 -0.121 0.000 1.035 513 S CB 0.258 63.570 63.200 0.187 0.000 0.962 513 S HN 0.452 nan 8.310 nan 0.000 0.512 514 H N 4.733 123.813 119.070 0.015 0.000 2.528 514 H HA 0.133 4.689 4.556 -0.000 0.000 0.282 514 H C 1.153 176.228 175.328 -0.421 0.000 1.097 514 H CA -0.105 55.764 56.048 -0.299 0.000 1.121 514 H CB -0.576 29.020 29.762 -0.276 0.000 1.590 514 H HN 0.770 nan 8.280 nan 0.000 0.553 515 F N 0.626 120.530 119.950 -0.076 0.000 2.192 515 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 515 F C 2.047 177.817 175.800 -0.050 0.000 1.079 515 F CA 0.741 58.711 58.000 -0.050 0.000 1.303 515 F CB -0.821 38.182 39.000 0.005 0.000 1.024 515 F HN 0.175 nan 8.300 nan 0.000 0.494 516 W N 1.009 121.646 121.300 -1.105 0.000 2.699 516 W HA 0.125 4.785 4.660 -0.001 0.000 0.249 516 W C 0.834 177.136 176.519 -0.361 0.000 1.280 516 W CA 0.201 57.038 57.345 -0.846 0.000 1.345 516 W CB -1.229 27.616 29.460 -1.025 0.000 1.128 516 W HN 0.216 nan 8.180 nan 0.000 0.642 517 L N 0.675 121.390 121.223 -0.847 0.000 2.607 517 L HA 0.094 4.433 4.340 -0.001 0.000 0.228 517 L C 2.438 179.118 176.870 -0.318 0.000 1.123 517 L CA 0.224 54.670 54.840 -0.657 0.000 0.890 517 L CB -0.418 41.116 42.059 -0.875 0.000 1.103 517 L HN -0.069 nan 8.230 nan 0.000 0.468 518 E N 1.167 121.237 120.200 -0.218 0.000 2.086 518 E HA -0.250 4.100 4.350 -0.001 0.000 0.200 518 E C -0.682 175.866 176.600 -0.088 0.000 1.012 518 E CA 1.753 58.090 56.400 -0.105 0.000 0.812 518 E CB -0.525 29.163 29.700 -0.020 0.000 0.743 518 E HN 0.351 nan 8.360 nan 0.000 0.453 519 P HA -0.155 nan 4.420 nan 0.000 0.221 519 P C 0.954 178.208 177.300 -0.077 0.000 1.145 519 P CA 0.955 64.022 63.100 -0.055 0.000 0.795 519 P CB -0.015 31.669 31.700 -0.026 0.000 0.775 520 L N -0.884 120.278 121.223 -0.101 0.000 2.261 520 L HA -0.153 4.186 4.340 -0.001 0.000 0.216 520 L C 2.250 179.054 176.870 -0.111 0.000 1.114 520 L CA 1.994 56.770 54.840 -0.106 0.000 0.777 520 L CB -1.438 40.542 42.059 -0.131 0.000 0.910 520 L HN 0.193 nan 8.230 nan 0.000 0.440 521 T N -5.154 109.337 114.554 -0.106 0.000 2.995 521 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 521 T C 1.250 175.883 174.700 -0.112 0.000 1.091 521 T CA 0.853 62.892 62.100 -0.102 0.000 1.128 521 T CB 0.006 68.822 68.868 -0.086 0.000 0.891 521 T HN 0.168 nan 8.240 nan 0.000 0.492 522 D N 0.672 121.002 120.400 -0.117 0.000 2.650 522 D HA 0.236 4.876 4.640 -0.001 0.000 0.265 522 D C -0.554 175.637 176.300 -0.181 0.000 1.339 522 D CA -0.070 53.846 54.000 -0.140 0.000 0.816 522 D CB 1.017 41.751 40.800 -0.111 0.000 1.091 522 D HN 0.301 nan 8.370 nan 0.000 0.483 523 T N -0.631 113.813 114.554 -0.184 0.000 2.907 523 T HA 0.255 4.605 4.350 -0.001 0.000 0.292 523 T C 0.957 175.498 174.700 -0.265 0.000 1.043 523 T CA -0.430 61.540 62.100 -0.217 0.000 1.003 523 T CB 1.779 70.569 68.868 -0.129 0.000 1.084 523 T HN -0.264 nan 8.240 nan 0.000 0.483 524 K N 1.244 121.435 120.400 -0.348 0.000 2.137 524 K HA 0.252 4.572 4.320 -0.001 0.000 0.202 524 K C 0.207 176.706 176.600 -0.168 0.000 1.052 524 K CA 0.766 56.846 56.287 -0.345 0.000 0.961 524 K CB 0.297 32.451 32.500 -0.577 0.000 0.741 524 K HN 0.423 nan 8.250 nan 0.000 0.452 525 V N 0.172 120.034 119.914 -0.086 0.000 2.888 525 V HA 0.518 4.638 4.120 -0.001 0.000 0.309 525 V C -1.121 175.000 176.094 0.045 0.000 1.114 525 V CA -1.231 61.080 62.300 0.018 0.000 0.940 525 V CB 1.939 33.875 31.823 0.188 0.000 1.021 525 V HN 0.171 nan 8.190 nan 0.000 0.426 526 A N 4.516 127.386 122.820 0.084 0.000 2.356 526 A HA 0.991 5.311 4.320 -0.001 0.000 0.323 526 A C -0.764 176.899 177.584 0.132 0.000 1.119 526 A CA -0.639 51.450 52.037 0.087 0.000 0.790 526 A CB 1.862 20.901 19.000 0.065 0.000 1.273 526 A HN 0.923 nan 8.150 nan 0.000 0.452 527 M N 2.177 121.837 119.600 0.099 0.000 2.395 527 M HA 0.660 5.140 4.480 -0.001 0.000 0.307 527 M C -2.122 174.214 176.300 0.060 0.000 1.091 527 M CA -0.738 54.606 55.300 0.074 0.000 0.919 527 M CB 1.636 34.275 32.600 0.065 0.000 1.662 527 M HN 0.706 nan 8.290 nan 0.000 0.440 528 L N 4.040 125.274 121.223 0.019 0.000 2.325 528 L HA 0.490 4.829 4.340 -0.001 0.000 0.281 528 L C -1.290 175.539 176.870 -0.069 0.000 1.004 528 L CA -0.447 54.388 54.840 -0.009 0.000 0.823 528 L CB 1.403 43.445 42.059 -0.028 0.000 1.236 528 L HN 0.647 nan 8.230 nan 0.000 0.415 529 D N 3.504 123.879 120.400 -0.042 0.000 2.198 529 D HA 0.181 4.821 4.640 -0.001 0.000 0.245 529 D C -0.332 175.925 176.300 -0.072 0.000 1.079 529 D CA 0.438 54.415 54.000 -0.038 0.000 0.854 529 D CB 1.247 42.048 40.800 0.001 0.000 1.148 529 D HN 0.574 nan 8.370 nan 0.000 0.456 530 D N 2.082 122.440 120.400 -0.069 0.000 2.828 530 D HA -0.191 4.449 4.640 -0.001 0.000 0.241 530 D C -1.001 175.189 176.300 -0.182 0.000 1.142 530 D CA 0.745 54.700 54.000 -0.076 0.000 0.755 530 D CB -0.803 39.977 40.800 -0.033 0.000 1.014 530 D HN 0.449 nan 8.370 nan 0.000 0.420 531 A N 1.644 124.277 122.820 -0.312 0.000 2.488 531 A HA 0.510 4.830 4.320 -0.001 0.000 0.249 531 A C 1.159 178.437 177.584 -0.510 0.000 1.083 531 A CA 0.588 52.237 52.037 -0.647 0.000 0.768 531 A CB 0.345 18.622 19.000 -1.206 0.000 1.017 531 A HN 0.596 nan 8.150 nan 0.000 0.496 532 T N -0.641 113.588 114.554 -0.541 0.000 2.923 532 T HA 0.464 4.814 4.350 -0.001 0.000 0.281 532 T C 1.518 176.054 174.700 -0.273 0.000 0.995 532 T CA 0.117 62.051 62.100 -0.276 0.000 0.985 532 T CB 0.567 69.333 68.868 -0.169 0.000 1.114 532 T HN 0.943 nan 8.240 nan 0.000 0.548 533 T N -1.073 113.506 114.554 0.042 0.000 2.699 533 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 533 T C 1.938 176.730 174.700 0.154 0.000 1.036 533 T CA 2.063 64.316 62.100 0.255 0.000 1.147 533 T CB -1.704 67.400 68.868 0.395 0.000 0.862 533 T HN 0.686 nan 8.240 nan 0.000 0.446 534 T N 0.972 115.554 114.554 0.045 0.000 2.720 534 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 534 T C 2.296 176.890 174.700 -0.176 0.000 1.037 534 T CA 1.255 63.397 62.100 0.070 0.000 1.144 534 T CB -1.079 67.884 68.868 0.157 0.000 0.864 534 T HN 0.638 nan 8.240 nan 0.000 0.444 535 C N 0.071 118.893 119.300 -0.797 0.000 2.429 535 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 535 C C 2.409 177.105 174.990 -0.491 0.000 1.262 535 C CA 0.301 58.569 59.018 -1.250 0.000 1.733 535 C CB -1.622 25.171 27.740 -1.578 0.000 2.010 535 C HN 0.768 nan 8.230 nan 0.000 0.483 536 W N 0.432 121.452 121.300 -0.467 0.000 2.388 536 W HA -0.051 4.608 4.660 -0.000 0.000 0.294 536 W C 2.697 178.929 176.519 -0.477 0.000 1.212 536 W CA 1.177 58.104 57.345 -0.697 0.000 1.271 536 W CB -0.694 27.834 29.460 -1.553 0.000 1.126 536 W HN 0.187 nan 8.180 nan 0.000 0.535 537 T N -0.220 114.403 114.554 0.115 0.000 2.708 537 T HA -0.319 4.030 4.350 -0.001 0.000 0.266 537 T C 1.334 176.273 174.700 0.398 0.000 1.037 537 T CA 1.657 64.025 62.100 0.448 0.000 1.146 537 T CB -0.785 68.396 68.868 0.521 0.000 0.865 537 T HN 0.201 nan 8.240 nan 0.000 0.435 538 Y N 0.741 121.245 120.300 0.340 0.000 2.128 538 Y HA -0.198 4.352 4.550 -0.001 0.000 0.284 538 Y C 1.954 178.099 175.900 0.407 0.000 1.154 538 Y CA 1.347 59.727 58.100 0.467 0.000 1.149 538 Y CB -0.561 38.259 38.460 0.599 0.000 0.976 538 Y HN 0.205 nan 8.280 nan 0.000 0.505 539 F N 0.310 120.439 119.950 0.298 0.000 2.102 539 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 539 F C 2.380 178.243 175.800 0.105 0.000 1.105 539 F CA 1.899 60.031 58.000 0.219 0.000 1.239 539 F CB -0.585 38.581 39.000 0.276 0.000 0.991 539 F HN 0.116 nan 8.300 nan 0.000 0.474 540 D N -0.702 119.891 120.400 0.321 0.000 2.116 540 D HA -0.178 4.462 4.640 -0.001 0.000 0.193 540 D C 2.022 178.331 176.300 0.014 0.000 0.998 540 D CA 2.052 56.203 54.000 0.252 0.000 0.836 540 D CB -0.076 40.994 40.800 0.450 0.000 0.951 540 D HN 0.125 nan 8.370 nan 0.000 0.449 541 T N -1.748 112.765 114.554 -0.068 0.000 2.851 541 T HA -0.045 4.305 4.350 -0.001 0.000 0.262 541 T C 1.043 175.381 174.700 -0.603 0.000 1.043 541 T CA 0.913 62.791 62.100 -0.370 0.000 1.140 541 T CB -0.189 68.448 68.868 -0.386 0.000 0.872 541 T HN 0.263 nan 8.240 nan 0.000 0.446 542 Y N -0.755 119.294 120.300 -0.418 0.000 2.453 542 Y HA 0.398 4.948 4.550 -0.000 0.000 0.247 542 Y C 1.473 177.087 175.900 -0.476 0.000 1.124 542 Y CA -0.240 57.530 58.100 -0.551 0.000 1.243 542 Y CB 0.601 38.454 38.460 -1.011 0.000 1.213 542 Y HN 0.025 nan 8.280 nan 0.000 0.523 543 M N -0.293 119.149 119.600 -0.264 0.000 2.576 543 M HA 0.217 4.697 4.480 -0.001 0.000 0.322 543 M C 1.122 177.366 176.300 -0.092 0.000 1.184 543 M CA 0.245 55.403 55.300 -0.236 0.000 0.967 543 M CB -0.141 32.182 32.600 -0.462 0.000 1.372 543 M HN 0.253 nan 8.290 nan 0.000 0.509 544 R N 0.568 121.016 120.500 -0.086 0.000 2.073 544 R HA -0.064 4.276 4.340 -0.001 0.000 0.234 544 R C 1.591 177.877 176.300 -0.023 0.000 1.134 544 R CA 1.207 57.286 56.100 -0.035 0.000 0.952 544 R CB -0.029 30.230 30.300 -0.068 0.000 0.850 544 R HN 0.432 nan 8.270 nan 0.000 0.433 545 N N 0.331 119.001 118.700 -0.050 0.000 2.396 545 N HA -0.059 4.681 4.740 -0.001 0.000 0.180 545 N C 1.460 176.948 175.510 -0.038 0.000 1.028 545 N CA 0.964 53.991 53.050 -0.039 0.000 0.893 545 N CB 0.100 38.558 38.487 -0.048 0.000 0.967 545 N HN 0.223 nan 8.380 nan 0.000 0.440 546 A N 1.165 123.954 122.820 -0.051 0.000 1.872 546 A HA 0.005 4.324 4.320 -0.001 0.000 0.214 546 A C 2.256 179.847 177.584 0.012 0.000 1.187 546 A CA 0.737 52.750 52.037 -0.040 0.000 0.614 546 A CB -0.566 18.386 19.000 -0.080 0.000 0.826 546 A HN 0.175 nan 8.150 nan 0.000 0.442 547 L N -0.565 120.685 121.223 0.044 0.000 2.291 547 L HA -0.084 4.255 4.340 -0.001 0.000 0.214 547 L C 1.206 178.113 176.870 0.062 0.000 1.120 547 L CA 0.865 55.760 54.840 0.091 0.000 0.799 547 L CB -0.369 41.773 42.059 0.138 0.000 0.925 547 L HN 0.271 nan 8.230 nan 0.000 0.446 548 D N -0.032 120.389 120.400 0.036 0.000 2.350 548 D HA 0.072 4.711 4.640 -0.001 0.000 0.213 548 D C 1.564 177.871 176.300 0.012 0.000 1.031 548 D CA 0.979 54.994 54.000 0.026 0.000 0.861 548 D CB 0.606 41.417 40.800 0.019 0.000 0.926 548 D HN 0.320 nan 8.370 nan 0.000 0.520 549 G N 1.313 110.114 108.800 0.003 0.000 2.137 549 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.237 549 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.237 549 G C 0.045 174.934 174.900 -0.018 0.000 1.002 549 G CA -0.365 44.728 45.100 -0.011 0.000 0.702 549 G HN 0.179 nan 8.290 nan 0.000 0.515 550 N N 1.025 119.713 118.700 -0.020 0.000 2.498 550 N HA 0.473 5.213 4.740 -0.001 0.000 0.287 550 N C -2.620 172.869 175.510 -0.035 0.000 1.097 550 N CA -1.468 51.567 53.050 -0.024 0.000 0.973 550 N CB 1.204 39.678 38.487 -0.021 0.000 1.153 550 N HN -0.010 nan 8.380 nan 0.000 0.472 551 P HA -0.010 nan 4.420 nan 0.000 0.261 551 P C -0.417 176.855 177.300 -0.046 0.000 1.173 551 P CA 0.312 63.388 63.100 -0.041 0.000 0.760 551 P CB 0.347 32.026 31.700 -0.034 0.000 0.783 564 L N 1.532 122.724 121.223 -0.052 0.000 2.540 564 L HA 0.524 4.864 4.340 -0.001 0.000 0.256 564 L C -1.381 175.452 176.870 -0.063 0.000 1.001 564 L CA -0.378 54.426 54.840 -0.058 0.000 0.843 564 L CB 2.038 44.057 42.059 -0.067 0.000 1.436 564 L HN 0.141 nan 8.230 nan 0.000 0.410 565 K N 1.451 121.813 120.400 -0.064 0.000 2.258 565 K HA 0.180 4.499 4.320 -0.001 0.000 0.284 565 K C -0.358 176.196 176.600 -0.077 0.000 1.051 565 K CA -0.314 55.934 56.287 -0.064 0.000 0.923 565 K CB 0.835 33.300 32.500 -0.059 0.000 1.046 565 K HN 0.687 nan 8.250 nan 0.000 0.474 566 C N 7.593 126.848 119.300 -0.075 0.000 2.634 566 C HA 0.208 4.668 4.460 -0.001 0.000 0.418 566 C C -1.753 173.188 174.990 -0.083 0.000 1.373 566 C CA -1.555 57.415 59.018 -0.080 0.000 1.756 566 C CB -0.540 27.157 27.740 -0.070 0.000 2.589 566 C HN 0.689 nan 8.230 nan 0.000 0.602 567 P HA 0.283 nan 4.420 nan 0.000 0.273 567 P C -2.725 174.495 177.300 -0.133 0.000 1.250 567 P CA -1.297 61.728 63.100 -0.124 0.000 0.793 567 P CB -0.485 31.139 31.700 -0.126 0.000 1.011 568 P HA 0.164 nan 4.420 nan 0.000 0.264 568 P C -0.417 176.835 177.300 -0.079 0.000 1.193 568 P CA 0.822 63.657 63.100 -0.443 0.000 0.763 568 P CB 0.067 31.028 31.700 -1.231 0.000 0.810 569 I N 3.795 124.488 120.570 0.204 0.000 2.382 569 I HA 0.240 4.410 4.170 -0.001 0.000 0.286 569 I C -0.122 176.228 176.117 0.389 0.000 1.002 569 I CA -1.063 60.417 61.300 0.300 0.000 1.135 569 I CB 1.438 39.610 38.000 0.286 0.000 1.288 569 I HN 0.159 nan 8.210 nan 0.000 0.448 570 L N 8.377 129.766 121.223 0.276 0.000 2.292 570 L HA 0.549 4.889 4.340 -0.001 0.000 0.284 570 L C -1.043 175.770 176.870 -0.095 0.000 1.065 570 L CA 0.141 54.949 54.840 -0.053 0.000 0.806 570 L CB 0.900 42.857 42.059 -0.170 0.000 1.175 570 L HN 0.412 nan 8.230 nan 0.000 0.431 571 L N 4.264 125.386 121.223 -0.168 0.000 2.342 571 L HA 0.652 4.992 4.340 -0.001 0.000 0.271 571 L C 0.137 176.934 176.870 -0.122 0.000 1.008 571 L CA -0.223 54.526 54.840 -0.151 0.000 0.818 571 L CB 2.184 44.133 42.059 -0.183 0.000 1.296 571 L HN 0.533 nan 8.230 nan 0.000 0.427 572 T N 0.557 115.064 114.554 -0.078 0.000 2.856 572 T HA 0.730 5.080 4.350 -0.001 0.000 0.283 572 T C -0.753 173.956 174.700 0.016 0.000 1.008 572 T CA -0.331 61.776 62.100 0.013 0.000 0.997 572 T CB 1.534 70.417 68.868 0.025 0.000 0.992 572 T HN 0.704 nan 8.240 nan 0.000 0.454 573 T N 1.456 116.070 114.554 0.099 0.000 2.827 573 T HA 0.342 4.692 4.350 -0.001 0.000 0.328 573 T C -0.444 174.348 174.700 0.154 0.000 1.598 573 T CA -0.676 61.499 62.100 0.126 0.000 1.043 573 T CB 0.871 69.914 68.868 0.292 0.000 1.447 573 T HN 0.588 nan 8.240 nan 0.000 0.491 574 N N 1.810 120.600 118.700 0.150 0.000 2.184 574 N HA 0.182 4.922 4.740 -0.001 0.000 0.206 574 N C -0.139 175.484 175.510 0.189 0.000 1.151 574 N CA -0.081 53.064 53.050 0.158 0.000 0.878 574 N CB 0.297 38.860 38.487 0.127 0.000 1.014 574 N HN 0.419 nan 8.380 nan 0.000 0.512 575 I N 1.850 122.566 120.570 0.242 0.000 2.330 575 I HA 0.158 4.328 4.170 -0.001 0.000 0.286 575 I C -0.135 176.123 176.117 0.234 0.000 1.025 575 I CA -0.981 60.490 61.300 0.285 0.000 1.197 575 I CB -0.172 38.049 38.000 0.369 0.000 1.358 575 I HN 0.189 nan 8.210 nan 0.000 0.467 576 H N 8.856 127.982 119.070 0.093 0.000 3.026 576 H HA 0.141 4.697 4.556 -0.000 0.000 0.289 576 H C -1.394 173.865 175.328 -0.116 0.000 1.022 576 H CA -0.978 55.058 56.048 -0.020 0.000 1.477 576 H CB 1.125 30.896 29.762 0.015 0.000 1.510 576 H HN 0.341 nan 8.280 nan 0.000 0.535 577 P HA 0.084 nan 4.420 nan 0.000 0.249 577 P C -0.125 177.200 177.300 0.041 0.000 1.229 577 P CA 0.507 63.330 63.100 -0.461 0.000 0.788 577 P CB 0.595 31.299 31.700 -1.660 0.000 1.072 578 A N 0.288 123.279 122.820 0.284 0.000 2.594 578 A HA 0.271 4.591 4.320 -0.001 0.000 0.292 578 A C 1.390 178.960 177.584 -0.023 0.000 1.026 578 A CA -0.263 51.863 52.037 0.149 0.000 0.983 578 A CB -0.075 19.015 19.000 0.150 0.000 1.233 578 A HN 0.230 nan 8.150 nan 0.000 0.519 579 K N -1.819 118.530 120.400 -0.085 0.000 2.504 579 K HA 0.211 4.531 4.320 -0.001 0.000 0.203 579 K C 0.263 176.799 176.600 -0.106 0.000 1.350 579 K CA 0.549 56.719 56.287 -0.194 0.000 0.953 579 K CB 0.058 32.334 32.500 -0.374 0.000 1.243 579 K HN -0.025 nan 8.250 nan 0.000 0.534 580 D N 1.337 121.697 120.400 -0.065 0.000 2.269 580 D HA -0.018 4.621 4.640 -0.001 0.000 0.208 580 D C -0.265 175.950 176.300 -0.142 0.000 0.963 580 D CA 0.916 54.852 54.000 -0.108 0.000 0.864 580 D CB -0.112 40.596 40.800 -0.153 0.000 0.936 580 D HN 0.361 nan 8.370 nan 0.000 0.505 581 N N -1.839 116.786 118.700 -0.124 0.000 2.800 581 N HA -0.237 4.503 4.740 -0.001 0.000 0.250 581 N C 0.853 176.232 175.510 -0.218 0.000 1.078 581 N CA 0.500 53.468 53.050 -0.136 0.000 0.804 581 N CB -0.490 37.925 38.487 -0.119 0.000 1.135 581 N HN 0.073 nan 8.380 nan 0.000 0.565 582 R N -0.427 119.844 120.500 -0.380 0.000 2.161 582 R HA 0.100 4.439 4.340 -0.001 0.000 0.213 582 R C -0.260 175.574 176.300 -0.776 0.000 1.055 582 R CA 1.003 56.651 56.100 -0.754 0.000 0.996 582 R CB 0.258 29.715 30.300 -1.405 0.000 0.901 582 R HN 0.301 nan 8.270 nan 0.000 0.456 583 W N 0.102 121.420 121.300 0.031 0.000 2.291 583 W HA 0.321 4.981 4.660 -0.001 0.000 0.288 583 W C -2.479 174.057 176.519 0.027 0.000 0.976 583 W CA -2.176 55.221 57.345 0.086 0.000 1.744 583 W CB 1.280 30.795 29.460 0.092 0.000 1.815 583 W HN -0.013 nan 8.180 nan 0.000 0.396 584 P HA -0.144 nan 4.420 nan 0.000 0.219 584 P C 1.155 178.350 177.300 -0.174 0.000 1.150 584 P CA 1.582 64.578 63.100 -0.173 0.000 0.814 584 P CB 0.213 31.653 31.700 -0.434 0.000 0.787 585 Y N -1.145 119.214 120.300 0.098 0.000 2.373 585 Y HA 0.004 4.554 4.550 -0.000 0.000 0.293 585 Y C 2.350 178.307 175.900 0.096 0.000 1.129 585 Y CA 0.400 58.549 58.100 0.081 0.000 1.226 585 Y CB -1.164 37.340 38.460 0.074 0.000 1.000 585 Y HN -0.151 nan 8.280 nan 0.000 0.549 586 L N 0.122 121.516 121.223 0.285 0.000 2.072 586 L HA -0.181 4.159 4.340 -0.001 0.000 0.205 586 L C 2.134 179.058 176.870 0.091 0.000 1.079 586 L CA 1.359 56.314 54.840 0.192 0.000 0.752 586 L CB -0.307 41.857 42.059 0.175 0.000 0.906 586 L HN 0.303 nan 8.230 nan 0.000 0.436 587 E N -0.314 119.928 120.200 0.070 0.000 2.118 587 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 587 E C 2.014 178.624 176.600 0.016 0.000 0.992 587 E CA 1.645 58.060 56.400 0.024 0.000 0.804 587 E CB -0.138 29.569 29.700 0.012 0.000 0.741 587 E HN 0.516 nan 8.360 nan 0.000 0.458 588 S N 0.096 115.813 115.700 0.029 0.000 2.603 588 S HA 0.079 4.549 4.470 -0.001 0.000 0.220 588 S C 1.499 176.124 174.600 0.042 0.000 0.967 588 S CA 0.088 58.303 58.200 0.026 0.000 0.920 588 S CB 0.200 63.414 63.200 0.023 0.000 0.773 588 S HN 0.107 nan 8.310 nan 0.000 0.529 589 R N 0.784 121.320 120.500 0.060 0.000 2.549 589 R HA 0.492 4.832 4.340 -0.001 0.000 0.344 589 R C 0.023 176.374 176.300 0.085 0.000 0.979 589 R CA -0.067 56.081 56.100 0.079 0.000 1.140 589 R CB 0.625 30.989 30.300 0.107 0.000 1.377 589 R HN 0.600 nan 8.270 nan 0.000 0.541 590 I N -3.174 117.425 120.570 0.048 0.000 2.892 590 I HA 0.596 4.766 4.170 -0.001 0.000 0.306 590 I C -0.895 175.216 176.117 -0.010 0.000 1.078 590 I CA -0.916 60.403 61.300 0.031 0.000 1.032 590 I CB 2.641 40.627 38.000 -0.025 0.000 1.229 590 I HN -0.247 nan 8.210 nan 0.000 0.435 591 T N 3.748 118.293 114.554 -0.015 0.000 2.779 591 T HA 0.557 4.906 4.350 -0.001 0.000 0.280 591 T C -0.337 174.281 174.700 -0.137 0.000 0.987 591 T CA -0.446 61.596 62.100 -0.097 0.000 0.966 591 T CB 1.723 70.561 68.868 -0.050 0.000 0.933 591 T HN 0.418 nan 8.240 nan 0.000 0.442 592 V N 4.275 124.037 119.914 -0.254 0.000 2.417 592 V HA 0.532 4.652 4.120 -0.001 0.000 0.291 592 V C -0.828 175.075 176.094 -0.318 0.000 1.024 592 V CA -0.872 61.304 62.300 -0.207 0.000 0.861 592 V CB 0.792 32.407 31.823 -0.347 0.000 0.985 592 V HN 0.769 nan 8.190 nan 0.000 0.436 593 F N 2.190 122.281 119.950 0.234 0.000 2.436 593 F HA 0.509 5.036 4.527 -0.001 0.000 0.340 593 F C 0.669 176.612 175.800 0.238 0.000 1.113 593 F CA -0.590 57.537 58.000 0.212 0.000 1.022 593 F CB 1.472 40.645 39.000 0.287 0.000 1.128 593 F HN 0.461 nan 8.300 nan 0.000 0.466 594 E N 2.920 123.246 120.200 0.210 0.000 2.216 594 E HA 0.345 4.695 4.350 -0.001 0.000 0.279 594 E C -1.333 175.281 176.600 0.022 0.000 0.997 594 E CA -0.477 56.043 56.400 0.199 0.000 0.817 594 E CB 1.269 31.045 29.700 0.127 0.000 1.096 594 E HN 0.419 nan 8.360 nan 0.000 0.393 595 F N 3.919 123.894 119.950 0.041 0.000 2.363 595 F HA 0.231 4.757 4.527 -0.000 0.000 0.366 595 F C -1.517 174.282 175.800 -0.002 0.000 1.083 595 F CA -1.730 56.255 58.000 -0.026 0.000 1.176 595 F CB 1.385 40.404 39.000 0.030 0.000 1.432 595 F HN 0.402 nan 8.300 nan 0.000 0.482 596 P HA -0.024 nan 4.420 nan 0.000 0.227 596 P C -0.300 177.012 177.300 0.020 0.000 1.161 596 P CA 0.800 63.911 63.100 0.019 0.000 0.788 596 P CB 0.458 32.123 31.700 -0.059 0.000 0.822 597 N N 0.195 118.884 118.700 -0.020 0.000 2.430 597 N HA 0.384 5.124 4.740 -0.001 0.000 0.298 597 N C -0.181 175.481 175.510 0.252 0.000 1.130 597 N CA -0.618 52.436 53.050 0.007 0.000 0.894 597 N CB 1.117 39.392 38.487 -0.353 0.000 1.209 597 N HN -0.054 nan 8.380 nan 0.000 0.503 598 A N 1.120 124.107 122.820 0.279 0.000 2.540 598 A HA 0.073 4.392 4.320 -0.001 0.000 0.239 598 A C -0.034 177.827 177.584 0.461 0.000 1.061 598 A CA -0.164 52.080 52.037 0.346 0.000 0.758 598 A CB -0.531 18.632 19.000 0.271 0.000 0.991 598 A HN 0.606 nan 8.150 nan 0.000 0.502 599 F N 5.614 125.750 119.950 0.309 0.000 2.571 599 F HA 0.276 4.802 4.527 -0.000 0.000 0.390 599 F C -1.624 174.167 175.800 -0.015 0.000 1.043 599 F CA -1.462 56.650 58.000 0.188 0.000 1.164 599 F CB 0.485 39.535 39.000 0.084 0.000 1.049 599 F HN 0.374 nan 8.300 nan 0.000 0.552 600 P HA 0.286 nan 4.420 nan 0.000 0.282 600 P C -1.382 175.412 177.300 -0.843 0.000 1.249 600 P CA -0.080 62.689 63.100 -0.552 0.000 0.806 600 P CB 0.999 32.287 31.700 -0.688 0.000 0.984 601 F N 0.735 120.538 119.950 -0.245 0.000 2.577 601 F HA 0.306 4.833 4.527 -0.001 0.000 0.318 601 F C 0.858 176.558 175.800 -0.167 0.000 1.065 601 F CA -0.415 57.472 58.000 -0.188 0.000 0.929 601 F CB 1.470 40.422 39.000 -0.079 0.000 1.237 601 F HN 0.275 nan 8.300 nan 0.000 0.468 602 D N 0.665 121.075 120.400 0.018 0.000 2.506 602 D HA 0.245 4.885 4.640 -0.001 0.000 0.272 602 D C 0.776 177.081 176.300 0.008 0.000 1.214 602 D CA -0.496 53.483 54.000 -0.034 0.000 1.067 602 D CB 0.631 41.378 40.800 -0.087 0.000 1.117 602 D HN 0.460 nan 8.370 nan 0.000 0.578 603 K N -0.722 119.669 120.400 -0.014 0.000 2.071 603 K HA -0.193 4.127 4.320 -0.001 0.000 0.217 603 K C 1.280 177.878 176.600 -0.003 0.000 1.054 603 K CA 1.968 58.250 56.287 -0.009 0.000 0.937 603 K CB -0.327 32.163 32.500 -0.017 0.000 0.719 603 K HN 0.395 nan 8.250 nan 0.000 0.454 604 N N -0.293 118.405 118.700 -0.002 0.000 2.515 604 N HA -0.002 4.738 4.740 -0.001 0.000 0.191 604 N C 0.813 176.331 175.510 0.013 0.000 1.182 604 N CA 1.094 54.144 53.050 0.001 0.000 0.879 604 N CB 0.689 39.175 38.487 -0.002 0.000 0.984 604 N HN 0.472 nan 8.380 nan 0.000 0.453 605 G N 0.474 109.292 108.800 0.031 0.000 2.162 605 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 605 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 605 G C -0.011 174.989 174.900 0.167 0.000 0.976 605 G CA -0.186 44.938 45.100 0.041 0.000 0.655 605 G HN 0.324 nan 8.290 nan 0.000 0.533 606 N N 1.504 120.296 118.700 0.154 0.000 2.513 606 N HA 0.432 5.172 4.740 -0.001 0.000 0.274 606 N C -2.360 173.239 175.510 0.148 0.000 1.189 606 N CA -1.283 51.862 53.050 0.159 0.000 0.975 606 N CB 1.201 39.714 38.487 0.043 0.000 1.157 606 N HN 0.160 nan 8.380 nan 0.000 0.465 607 P HA 0.022 nan 4.420 nan 0.000 0.271 607 P C 0.858 177.892 177.300 -0.444 0.000 1.216 607 P CA -0.164 62.689 63.100 -0.412 0.000 0.771 607 P CB 0.972 32.566 31.700 -0.176 0.000 0.864 608 V N 2.753 122.227 119.914 -0.732 0.000 2.358 608 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 608 V C 0.551 176.134 176.094 -0.852 0.000 1.047 608 V CA 1.756 63.565 62.300 -0.819 0.000 1.035 608 V CB -1.082 30.071 31.823 -1.118 0.000 0.658 608 V HN 0.459 nan 8.190 nan 0.000 0.452 609 Y N 0.197 120.232 120.300 -0.442 0.000 2.328 609 Y HA 0.487 5.037 4.550 -0.001 0.000 0.337 609 Y C 0.297 176.141 175.900 -0.094 0.000 0.966 609 Y CA -1.328 56.617 58.100 -0.258 0.000 1.136 609 Y CB 0.567 38.870 38.460 -0.261 0.000 1.170 609 Y HN 0.163 nan 8.280 nan 0.000 0.470 610 E N 5.153 125.411 120.200 0.097 0.000 2.081 610 E HA 0.366 4.715 4.350 -0.001 0.000 0.281 610 E C -0.717 175.962 176.600 0.130 0.000 0.986 610 E CA -0.272 56.206 56.400 0.131 0.000 0.796 610 E CB 1.268 31.013 29.700 0.075 0.000 1.085 610 E HN 0.479 nan 8.360 nan 0.000 0.398 611 I N 3.600 124.291 120.570 0.201 0.000 2.382 611 I HA 0.271 4.441 4.170 -0.001 0.000 0.286 611 I C -0.220 175.934 176.117 0.062 0.000 1.002 611 I CA -0.803 60.533 61.300 0.059 0.000 1.135 611 I CB 0.743 38.771 38.000 0.047 0.000 1.288 611 I HN 0.491 nan 8.210 nan 0.000 0.448 612 N N 3.038 121.789 118.700 0.085 0.000 3.344 612 N HA 0.284 5.024 4.740 -0.001 0.000 0.296 612 N C 0.023 175.715 175.510 0.303 0.000 1.571 612 N CA -0.642 52.509 53.050 0.168 0.000 0.844 612 N CB 0.594 39.158 38.487 0.128 0.000 1.718 612 N HN 0.139 nan 8.380 nan 0.000 0.589 613 D N -0.093 120.510 120.400 0.338 0.000 2.117 613 D HA -0.071 4.569 4.640 -0.001 0.000 0.197 613 D C 1.035 177.560 176.300 0.375 0.000 0.987 613 D CA 1.527 55.800 54.000 0.454 0.000 0.829 613 D CB -0.037 40.994 40.800 0.383 0.000 0.961 613 D HN 0.541 nan 8.370 nan 0.000 0.460 614 K N 0.153 120.699 120.400 0.243 0.000 2.147 614 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 614 K C 1.663 178.371 176.600 0.181 0.000 1.049 614 K CA 0.786 57.187 56.287 0.191 0.000 0.936 614 K CB 0.079 32.659 32.500 0.133 0.000 0.722 614 K HN 0.045 nan 8.250 nan 0.000 0.446 615 N N -0.112 118.673 118.700 0.143 0.000 2.207 615 N HA -0.103 4.637 4.740 -0.001 0.000 0.182 615 N C 1.346 176.901 175.510 0.074 0.000 1.020 615 N CA 0.939 54.035 53.050 0.076 0.000 0.858 615 N CB -0.273 38.198 38.487 -0.026 0.000 0.991 615 N HN 0.270 nan 8.380 nan 0.000 0.427 616 W N 2.103 123.441 121.300 0.064 0.000 2.363 616 W HA -0.045 4.615 4.660 -0.001 0.000 0.296 616 W C 2.419 178.871 176.519 -0.112 0.000 1.212 616 W CA 0.713 57.977 57.345 -0.135 0.000 1.260 616 W CB -0.010 29.127 29.460 -0.537 0.000 1.131 616 W HN 0.069 nan 8.180 nan 0.000 0.530 617 K N -0.133 120.419 120.400 0.254 0.000 2.026 617 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 617 K C 1.875 178.684 176.600 0.348 0.000 1.048 617 K CA 1.945 58.466 56.287 0.391 0.000 0.929 617 K CB -0.692 32.030 32.500 0.370 0.000 0.713 617 K HN 0.128 nan 8.250 nan 0.000 0.439 618 C N 0.501 119.964 119.300 0.271 0.000 2.413 618 C HA -0.128 4.332 4.460 -0.001 0.000 0.276 618 C C 2.392 177.523 174.990 0.235 0.000 1.236 618 C CA 0.711 59.852 59.018 0.204 0.000 1.735 618 C CB -1.128 26.724 27.740 0.186 0.000 2.031 618 C HN 0.591 nan 8.230 nan 0.000 0.474 619 F N 0.688 120.779 119.950 0.234 0.000 2.065 619 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 619 F C 2.002 177.906 175.800 0.173 0.000 1.112 619 F CA 1.987 60.158 58.000 0.286 0.000 1.212 619 F CB -0.471 38.661 39.000 0.220 0.000 0.975 619 F HN 0.177 nan 8.300 nan 0.000 0.476 620 F N 0.756 121.042 119.950 0.560 0.000 2.186 620 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 620 F C 2.366 178.399 175.800 0.387 0.000 1.090 620 F CA 1.583 59.900 58.000 0.527 0.000 1.307 620 F CB -0.750 38.625 39.000 0.625 0.000 1.019 620 F HN 0.013 nan 8.300 nan 0.000 0.489 621 E N -0.041 120.386 120.200 0.378 0.000 2.085 621 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 621 E C 2.222 178.840 176.600 0.031 0.000 0.994 621 E CA 1.204 57.701 56.400 0.161 0.000 0.801 621 E CB -0.142 29.595 29.700 0.063 0.000 0.743 621 E HN 0.403 nan 8.360 nan 0.000 0.453 622 R N -0.173 120.233 120.500 -0.158 0.000 2.193 622 R HA -0.026 4.314 4.340 -0.001 0.000 0.213 622 R C 1.961 178.093 176.300 -0.280 0.000 1.055 622 R CA 1.537 57.395 56.100 -0.404 0.000 0.995 622 R CB 0.061 29.739 30.300 -1.036 0.000 0.893 622 R HN 0.211 nan 8.270 nan 0.000 0.459 623 T N -3.486 110.974 114.554 -0.156 0.000 3.085 623 T HA -0.000 4.349 4.350 -0.001 0.000 0.264 623 T C 1.195 175.969 174.700 0.123 0.000 1.019 623 T CA -0.678 61.379 62.100 -0.071 0.000 0.910 623 T CB -0.081 68.649 68.868 -0.230 0.000 1.059 623 T HN 0.311 nan 8.240 nan 0.000 0.542 624 W N 3.211 124.544 121.300 0.055 0.000 2.302 624 W HA -0.311 4.348 4.660 -0.001 0.000 0.320 624 W C 2.220 178.802 176.519 0.106 0.000 1.241 624 W CA 2.630 60.059 57.345 0.140 0.000 1.264 624 W CB -0.661 28.874 29.460 0.125 0.000 1.154 624 W HN 0.544 nan 8.180 nan 0.000 0.483 625 S N 0.554 116.406 115.700 0.253 0.000 2.383 625 S HA -0.167 4.303 4.470 -0.001 0.000 0.227 625 S C 1.782 176.408 174.600 0.043 0.000 1.026 625 S CA 1.217 59.498 58.200 0.135 0.000 0.981 625 S CB -0.774 62.515 63.200 0.148 0.000 0.818 625 S HN 0.337 nan 8.310 nan 0.000 0.472 626 R N 0.595 121.122 120.500 0.044 0.000 2.235 626 R HA 0.253 4.593 4.340 -0.001 0.000 0.213 626 R C 1.571 177.872 176.300 0.001 0.000 1.059 626 R CA 0.775 56.888 56.100 0.022 0.000 0.997 626 R CB -0.389 29.928 30.300 0.028 0.000 0.884 626 R HN 0.435 nan 8.270 nan 0.000 0.462 627 L N 0.017 121.230 121.223 -0.017 0.000 2.592 627 L HA 0.070 4.409 4.340 -0.001 0.000 0.227 627 L C -0.058 176.768 176.870 -0.074 0.000 1.127 627 L CA -0.063 54.764 54.840 -0.021 0.000 0.884 627 L CB 0.024 42.101 42.059 0.030 0.000 1.065 627 L HN 0.144 nan 8.230 nan 0.000 0.457 628 D N 0.664 121.008 120.400 -0.094 0.000 2.699 628 D HA -0.188 4.451 4.640 -0.001 0.000 0.239 628 D C -0.303 175.891 176.300 -0.177 0.000 1.136 628 D CA 0.633 54.579 54.000 -0.090 0.000 0.668 628 D CB -0.905 39.873 40.800 -0.036 0.000 1.060 628 D HN 0.166 nan 8.370 nan 0.000 0.429 629 L N 0.000 120.974 121.223 -0.414 0.000 2.949 629 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 629 L CA 0.000 54.446 54.840 -0.656 0.000 0.813 629 L CB 0.000 41.144 42.059 -1.525 0.000 0.961 629 L HN 0.000 nan 8.230 nan 0.000 0.502