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 1p69_1_A DATA FIRST_RESID 403 DATA SEQUENCE TPYDPLTLWT TPDPSPNCSL IQELDAKLTL CLTKNGSIVN GIVSLVGVKG DATA SEQUENCE NLLNIQSTTT TVGVHLVFDE QGRLITSTPT ALVPQASWGY RQGQSVSTNT DATA SEQUENCE VTNGLGFMPN VSAYPRPNAS EAKSQMVSLT YLQGDTSKPI TMKVAFNGIT DATA SEQUENCE SLNGYSLTFM WSGLSNYINQ PFSTPSCSFS YITQE 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 403 T HA 0.000 nan 4.350 nan 0.000 0.228 403 T C 0.000 174.523 174.700 -0.295 0.000 1.109 403 T CA 0.000 61.888 62.100 -0.354 0.000 1.349 403 T CB 0.000 68.510 68.868 -0.597 0.000 0.612 404 P HA 0.158 nan 4.420 nan 0.000 0.222 404 P C -0.310 176.974 177.300 -0.027 0.000 1.153 404 P CA 0.730 63.784 63.100 -0.077 0.000 0.798 404 P CB -0.060 31.653 31.700 0.021 0.000 0.796 405 Y N -1.475 118.790 120.300 -0.057 0.000 2.602 405 Y HA 0.681 5.231 4.550 -0.000 0.000 0.330 405 Y C -0.569 175.246 175.900 -0.141 0.000 1.114 405 Y CA -2.402 55.654 58.100 -0.074 0.000 1.182 405 Y CB 0.376 38.816 38.460 -0.033 0.000 1.305 405 Y HN -0.355 nan 8.280 nan 0.000 0.502 406 D N 2.797 123.279 120.400 0.136 0.000 2.373 406 D HA 0.325 4.965 4.640 -0.000 0.000 0.227 406 D C -1.948 174.405 176.300 0.087 0.000 1.091 406 D CA -2.909 51.097 54.000 0.010 0.000 0.840 406 D CB 1.530 42.284 40.800 -0.076 0.000 1.060 406 D HN 0.411 nan 8.370 nan 0.000 0.502 407 P HA -0.051 nan 4.420 nan 0.000 0.234 407 P C 0.978 178.419 177.300 0.235 0.000 1.167 407 P CA 0.477 63.514 63.100 -0.105 0.000 0.763 407 P CB 0.417 32.042 31.700 -0.125 0.000 0.835 408 L N -1.166 120.151 121.223 0.156 0.000 2.607 408 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 408 L C 0.412 177.459 176.870 0.296 0.000 1.123 408 L CA 0.425 55.359 54.840 0.156 0.000 0.890 408 L CB -0.092 41.964 42.059 -0.005 0.000 1.103 408 L HN -0.130 nan 8.230 nan 0.000 0.468 409 T N 1.164 115.874 114.554 0.261 0.000 2.886 409 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 409 T C -0.538 174.087 174.700 -0.125 0.000 1.012 409 T CA -0.289 61.856 62.100 0.075 0.000 0.982 409 T CB 2.447 71.190 68.868 -0.208 0.000 1.018 409 T HN -0.098 nan 8.240 nan 0.000 0.451 410 L N 4.278 125.328 121.223 -0.288 0.000 2.376 410 L HA 0.766 5.106 4.340 -0.000 0.000 0.275 410 L C -1.064 175.537 176.870 -0.448 0.000 0.987 410 L CA -0.875 53.565 54.840 -0.667 0.000 0.828 410 L CB 1.434 42.876 42.059 -1.028 0.000 1.249 410 L HN 0.718 nan 8.230 nan 0.000 0.409 411 W N 1.758 122.651 121.300 -0.678 0.000 3.003 411 W HA 0.511 5.171 4.660 -0.000 0.000 0.362 411 W C 0.177 176.619 176.519 -0.128 0.000 1.213 411 W CA -1.068 56.115 57.345 -0.270 0.000 1.157 411 W CB 0.547 29.980 29.460 -0.045 0.000 1.493 411 W HN 0.402 nan 8.180 nan 0.000 0.589 412 T N -1.443 113.242 114.554 0.219 0.000 3.122 412 T HA 0.381 4.731 4.350 -0.000 0.000 0.250 412 T C 0.586 175.064 174.700 -0.370 0.000 1.067 412 T CA 0.789 62.949 62.100 0.100 0.000 0.966 412 T CB -1.134 67.853 68.868 0.198 0.000 1.002 412 T HN 1.631 nan 8.240 nan 0.000 0.542 413 T N -1.251 112.589 114.554 -1.190 0.000 0.541 413 T HA -0.082 4.268 4.350 -0.000 0.000 0.774 413 T C -2.244 171.771 174.700 -1.141 0.000 0.992 413 T CA -0.167 60.928 62.100 -1.674 0.000 4.077 413 T CB -1.552 66.905 68.868 -0.685 0.000 2.303 413 T HN 0.129 nan 8.240 nan 0.000 0.398 414 P HA 0.037 nan 4.420 nan 0.000 0.218 414 P C 0.400 177.563 177.300 -0.230 0.000 1.149 414 P CA 1.991 64.835 63.100 -0.425 0.000 0.817 414 P CB -0.135 31.428 31.700 -0.227 0.000 0.785 415 D N -0.673 119.589 120.400 -0.229 0.000 2.749 415 D HA 0.205 4.845 4.640 -0.000 0.000 0.338 415 D C -2.258 173.967 176.300 -0.124 0.000 1.236 415 D CA -1.811 52.108 54.000 -0.135 0.000 0.845 415 D CB 0.162 40.905 40.800 -0.095 0.000 1.080 415 D HN 0.185 nan 8.370 nan 0.000 0.497 416 P HA 0.087 nan 4.420 nan 0.000 0.270 416 P C 0.087 177.350 177.300 -0.061 0.000 1.223 416 P CA -0.143 62.902 63.100 -0.092 0.000 0.785 416 P CB 1.245 32.899 31.700 -0.077 0.000 0.923 417 S N 1.469 117.141 115.700 -0.046 0.000 2.713 417 S HA 0.419 4.889 4.470 -0.000 0.000 0.283 417 S C -2.332 172.250 174.600 -0.029 0.000 1.161 417 S CA -1.246 56.933 58.200 -0.034 0.000 0.999 417 S CB 0.070 63.253 63.200 -0.028 0.000 1.039 417 S HN 0.388 nan 8.310 nan 0.000 0.548 418 P HA 0.098 nan 4.420 nan 0.000 0.260 418 P C -0.234 177.055 177.300 -0.018 0.000 1.185 418 P CA 0.273 63.361 63.100 -0.021 0.000 0.763 418 P CB 0.109 31.798 31.700 -0.017 0.000 0.776 419 N N 1.278 119.968 118.700 -0.018 0.000 2.241 419 N HA 0.117 4.857 4.740 -0.000 0.000 0.238 419 N C -1.076 174.424 175.510 -0.017 0.000 1.244 419 N CA -0.118 52.923 53.050 -0.014 0.000 0.880 419 N CB -0.330 38.151 38.487 -0.009 0.000 1.179 419 N HN 0.151 nan 8.380 nan 0.000 0.513 420 C N -0.336 118.954 119.300 -0.017 0.000 2.888 420 C HA 0.689 5.149 4.460 -0.000 0.000 0.308 420 C C -0.295 174.686 174.990 -0.015 0.000 1.213 420 C CA -0.729 58.279 59.018 -0.018 0.000 1.461 420 C CB 1.636 29.367 27.740 -0.015 0.000 1.934 420 C HN 0.282 nan 8.230 nan 0.000 0.474 421 S N 1.731 117.422 115.700 -0.015 0.000 2.080 421 S HA 0.288 4.758 4.470 -0.000 0.000 0.162 421 S C 0.927 175.519 174.600 -0.013 0.000 1.618 421 S CA -0.422 57.770 58.200 -0.014 0.000 1.200 421 S CB 0.001 63.192 63.200 -0.014 0.000 1.135 421 S HN 0.611 nan 8.310 nan 0.000 0.455 422 L N 0.760 121.974 121.223 -0.014 0.000 2.023 422 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 422 L C 1.624 178.483 176.870 -0.019 0.000 1.073 422 L CA 1.586 56.417 54.840 -0.016 0.000 0.745 422 L CB -0.287 41.756 42.059 -0.026 0.000 0.900 422 L HN 0.538 nan 8.230 nan 0.000 0.435 423 I N -2.024 118.533 120.570 -0.021 0.000 3.718 423 I HA 0.024 4.194 4.170 -0.000 0.000 0.297 423 I C 0.768 176.876 176.117 -0.015 0.000 1.220 423 I CA 0.106 61.394 61.300 -0.020 0.000 1.381 423 I CB 0.499 38.485 38.000 -0.023 0.000 1.238 423 I HN 0.300 nan 8.210 nan 0.000 0.448 424 Q N 0.306 120.098 119.800 -0.014 0.000 2.553 424 Q HA 0.367 4.707 4.340 -0.000 0.000 0.293 424 Q C -0.994 174.999 176.000 -0.011 0.000 1.038 424 Q CA -0.927 54.869 55.803 -0.011 0.000 0.777 424 Q CB 1.466 30.198 28.738 -0.010 0.000 1.487 424 Q HN -0.149 nan 8.270 nan 0.000 0.426 425 E N 1.375 121.569 120.200 -0.010 0.000 2.608 425 E HA -0.012 4.338 4.350 -0.000 0.000 0.259 425 E C 0.067 176.661 176.600 -0.010 0.000 0.951 425 E CA 0.555 56.949 56.400 -0.010 0.000 0.945 425 E CB 0.067 29.762 29.700 -0.009 0.000 0.916 425 E HN 0.612 nan 8.360 nan 0.000 0.477 426 L N 2.698 123.914 121.223 -0.011 0.000 4.054 426 L HA -0.262 4.078 4.340 -0.000 0.000 0.475 426 L C 0.746 177.609 176.870 -0.011 0.000 1.166 426 L CA 0.735 55.568 54.840 -0.012 0.000 0.688 426 L CB -1.197 40.855 42.059 -0.011 0.000 1.512 426 L HN 0.552 nan 8.230 nan 0.000 0.799 427 D N -0.765 119.629 120.400 -0.010 0.000 2.363 427 D HA 0.428 5.068 4.640 -0.000 0.000 0.214 427 D C 0.548 176.845 176.300 -0.005 0.000 1.093 427 D CA 0.706 54.701 54.000 -0.008 0.000 0.837 427 D CB 0.601 41.397 40.800 -0.008 0.000 0.948 427 D HN 0.440 nan 8.370 nan 0.000 0.507 428 A N -0.098 122.717 122.820 -0.008 0.000 2.604 428 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 428 A C -1.325 176.249 177.584 -0.016 0.000 1.067 428 A CA -0.993 51.040 52.037 -0.007 0.000 0.683 428 A CB 1.478 20.479 19.000 0.002 0.000 1.281 428 A HN -0.024 nan 8.150 nan 0.000 0.407 429 K N 0.838 121.223 120.400 -0.024 0.000 2.339 429 K HA 0.521 4.841 4.320 -0.000 0.000 0.264 429 K C -1.538 175.037 176.600 -0.041 0.000 0.986 429 K CA -0.583 55.684 56.287 -0.034 0.000 0.866 429 K CB 1.945 34.419 32.500 -0.044 0.000 1.103 429 K HN 0.463 nan 8.250 nan 0.000 0.441 430 L N 2.865 124.069 121.223 -0.032 0.000 2.294 430 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 430 L C -0.921 175.944 176.870 -0.009 0.000 1.015 430 L CA 0.176 54.997 54.840 -0.032 0.000 0.831 430 L CB 1.504 43.548 42.059 -0.026 0.000 1.217 430 L HN 0.463 nan 8.230 nan 0.000 0.420 431 T N 6.452 121.000 114.554 -0.010 0.000 2.743 431 T HA 0.612 4.962 4.350 -0.000 0.000 0.292 431 T C -0.877 173.881 174.700 0.098 0.000 0.972 431 T CA -0.160 61.955 62.100 0.026 0.000 0.967 431 T CB 0.862 69.729 68.868 -0.001 0.000 0.926 431 T HN 0.473 nan 8.240 nan 0.000 0.459 432 L N 3.611 124.958 121.223 0.207 0.000 2.436 432 L HA 0.756 5.096 4.340 -0.000 0.000 0.268 432 L C -1.273 175.893 176.870 0.494 0.000 0.974 432 L CA -0.566 54.479 54.840 0.341 0.000 0.826 432 L CB 1.719 43.991 42.059 0.355 0.000 1.291 432 L HN 0.823 nan 8.230 nan 0.000 0.406 433 C N 6.240 125.814 119.300 0.457 0.000 2.431 433 C HA 0.749 5.209 4.460 -0.000 0.000 0.321 433 C C -1.092 174.107 174.990 0.348 0.000 1.202 433 C CA -0.760 58.520 59.018 0.436 0.000 1.398 433 C CB 0.445 28.430 27.740 0.407 0.000 2.047 433 C HN 0.807 nan 8.230 nan 0.000 0.465 434 L N 6.032 127.439 121.223 0.307 0.000 2.356 434 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 434 L C 0.156 177.156 176.870 0.217 0.000 0.996 434 L CA -0.076 54.925 54.840 0.269 0.000 0.822 434 L CB 2.234 44.553 42.059 0.435 0.000 1.256 434 L HN 0.810 nan 8.230 nan 0.000 0.413 435 T N -0.777 113.843 114.554 0.110 0.000 2.812 435 T HA 0.354 4.704 4.350 -0.000 0.000 0.282 435 T C -0.585 174.096 174.700 -0.031 0.000 0.990 435 T CA -0.927 61.218 62.100 0.075 0.000 0.960 435 T CB 2.057 70.924 68.868 -0.002 0.000 0.948 435 T HN 0.484 nan 8.240 nan 0.000 0.438 436 K N 2.664 123.007 120.400 -0.096 0.000 2.285 436 K HA 0.269 4.589 4.320 -0.000 0.000 0.286 436 K C -0.536 175.945 176.600 -0.200 0.000 1.072 436 K CA -0.496 55.624 56.287 -0.278 0.000 0.913 436 K CB 0.257 32.403 32.500 -0.590 0.000 1.067 436 K HN 0.674 nan 8.250 nan 0.000 0.479 437 N N 4.004 122.593 118.700 -0.185 0.000 2.851 437 N HA 0.246 4.986 4.740 -0.000 0.000 0.248 437 N C 0.055 175.481 175.510 -0.140 0.000 1.221 437 N CA 0.689 53.655 53.050 -0.140 0.000 0.847 437 N CB 0.870 39.288 38.487 -0.116 0.000 1.150 437 N HN 0.908 nan 8.380 nan 0.000 0.507 438 G N 1.410 110.125 108.800 -0.141 0.000 2.561 438 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.289 438 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.289 438 G C 0.720 175.537 174.900 -0.138 0.000 1.169 438 G CA 0.333 45.360 45.100 -0.123 0.000 0.980 438 G HN 0.465 nan 8.290 nan 0.000 0.550 439 S N 0.526 116.159 115.700 -0.112 0.000 2.603 439 S HA 0.367 4.837 4.470 -0.000 0.000 0.220 439 S C 0.916 175.442 174.600 -0.124 0.000 0.967 439 S CA 0.757 58.893 58.200 -0.107 0.000 0.920 439 S CB -0.143 63.011 63.200 -0.077 0.000 0.773 439 S HN 0.449 nan 8.310 nan 0.000 0.529 440 I N 1.147 121.625 120.570 -0.155 0.000 2.509 440 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 440 I C -0.745 175.193 176.117 -0.297 0.000 1.020 440 I CA -0.763 60.413 61.300 -0.205 0.000 1.088 440 I CB 2.102 40.011 38.000 -0.151 0.000 1.267 440 I HN -0.200 nan 8.210 nan 0.000 0.430 441 V N 5.918 125.533 119.914 -0.499 0.000 2.439 441 V HA 0.294 4.414 4.120 -0.000 0.000 0.282 441 V C -0.017 175.764 176.094 -0.522 0.000 1.039 441 V CA -0.674 61.294 62.300 -0.554 0.000 0.913 441 V CB 1.499 32.796 31.823 -0.877 0.000 0.983 441 V HN 0.627 nan 8.190 nan 0.000 0.460 442 N N 3.666 122.170 118.700 -0.326 0.000 2.422 442 N HA 0.535 5.275 4.740 -0.000 0.000 0.266 442 N C 0.028 175.344 175.510 -0.324 0.000 1.007 442 N CA 0.013 52.893 53.050 -0.284 0.000 0.941 442 N CB 2.166 40.563 38.487 -0.150 0.000 1.115 442 N HN 0.847 nan 8.380 nan 0.000 0.492 443 G N 1.151 109.598 108.800 -0.589 0.000 2.519 443 G HA2 0.744 4.704 3.960 -0.000 0.000 0.307 443 G HA3 0.744 4.704 3.960 -0.000 0.000 0.307 443 G C -0.728 174.043 174.900 -0.215 0.000 1.266 443 G CA -0.466 44.255 45.100 -0.632 0.000 0.970 443 G HN 0.458 nan 8.290 nan 0.000 0.481 444 I N 1.417 122.139 120.570 0.252 0.000 2.500 444 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 444 I C -0.678 175.706 176.117 0.444 0.000 1.063 444 I CA -0.982 60.543 61.300 0.375 0.000 1.062 444 I CB 2.041 40.175 38.000 0.224 0.000 1.223 444 I HN 0.313 nan 8.210 nan 0.000 0.435 445 V N 5.126 125.297 119.914 0.428 0.000 2.815 445 V HA 0.770 4.890 4.120 -0.000 0.000 0.314 445 V C -0.729 175.441 176.094 0.126 0.000 1.064 445 V CA -0.090 62.313 62.300 0.172 0.000 0.952 445 V CB 2.335 34.022 31.823 -0.227 0.000 1.020 445 V HN 0.764 nan 8.190 nan 0.000 0.439 446 S N 4.501 120.212 115.700 0.018 0.000 2.543 446 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 446 S C -1.893 172.602 174.600 -0.174 0.000 1.148 446 S CA -0.469 57.685 58.200 -0.078 0.000 0.914 446 S CB 1.485 64.659 63.200 -0.044 0.000 1.096 446 S HN 0.960 nan 8.310 nan 0.000 0.471 447 L N 4.955 125.966 121.223 -0.354 0.000 2.408 447 L HA 0.936 5.276 4.340 -0.000 0.000 0.268 447 L C -1.383 175.321 176.870 -0.277 0.000 0.986 447 L CA -0.511 54.158 54.840 -0.285 0.000 0.820 447 L CB 1.847 43.707 42.059 -0.331 0.000 1.303 447 L HN 0.555 nan 8.230 nan 0.000 0.411 448 V N 4.131 123.968 119.914 -0.128 0.000 2.777 448 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 448 V C 0.009 176.099 176.094 -0.006 0.000 1.112 448 V CA 0.082 62.313 62.300 -0.115 0.000 0.917 448 V CB 1.904 33.640 31.823 -0.145 0.000 1.018 448 V HN 0.963 nan 8.190 nan 0.000 0.426 449 G N 3.482 112.316 108.800 0.058 0.000 2.406 449 G HA2 0.473 4.433 3.960 -0.000 0.000 0.251 449 G HA3 0.473 4.433 3.960 -0.000 0.000 0.251 449 G C 0.563 175.470 174.900 0.010 0.000 1.271 449 G CA 0.314 45.450 45.100 0.060 0.000 0.859 449 G HN 1.723 nan 8.290 nan 0.000 0.540 450 V N -1.365 118.551 119.914 0.003 0.000 3.451 450 V HA 0.560 4.680 4.120 -0.000 0.000 0.288 450 V C 0.222 176.313 176.094 -0.005 0.000 1.502 450 V CA 0.203 62.498 62.300 -0.008 0.000 1.026 450 V CB -0.456 31.357 31.823 -0.016 0.000 0.840 450 V HN 0.611 nan 8.190 nan 0.000 0.437 451 K N -0.176 120.224 120.400 0.000 0.000 2.568 451 K HA 0.579 4.899 4.320 -0.000 0.000 0.273 451 K C 0.294 176.895 176.600 0.001 0.000 0.951 451 K CA 0.195 56.481 56.287 -0.001 0.000 0.854 451 K CB 1.825 34.322 32.500 -0.005 0.000 1.424 451 K HN 0.866 nan 8.250 nan 0.000 0.427 452 G N 2.301 111.101 108.800 0.001 0.000 2.569 452 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.259 452 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.259 452 G C 0.275 175.178 174.900 0.005 0.000 1.263 452 G CA 0.288 45.388 45.100 0.001 0.000 0.928 452 G HN 0.715 nan 8.290 nan 0.000 0.572 453 N N 0.148 118.850 118.700 0.002 0.000 2.348 453 N HA -0.046 4.694 4.740 -0.000 0.000 0.185 453 N C 2.261 177.781 175.510 0.017 0.000 1.019 453 N CA 1.287 54.340 53.050 0.006 0.000 0.880 453 N CB -0.258 38.228 38.487 -0.003 0.000 0.965 453 N HN 0.503 nan 8.380 nan 0.000 0.437 454 L N 0.145 121.379 121.223 0.017 0.000 2.551 454 L HA 0.010 4.350 4.340 -0.000 0.000 0.228 454 L C 1.689 178.606 176.870 0.078 0.000 1.153 454 L CA 0.382 55.251 54.840 0.049 0.000 0.851 454 L CB -0.103 41.980 42.059 0.039 0.000 0.959 454 L HN 0.126 nan 8.230 nan 0.000 0.451 455 L N -1.138 120.111 121.223 0.043 0.000 2.554 455 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 455 L C 0.312 177.202 176.870 0.034 0.000 1.104 455 L CA 0.232 55.091 54.840 0.032 0.000 0.866 455 L CB 0.186 42.253 42.059 0.014 0.000 1.047 455 L HN 0.208 nan 8.230 nan 0.000 0.468 456 N N 0.161 118.885 118.700 0.041 0.000 2.707 456 N HA 0.275 5.015 4.740 -0.000 0.000 0.249 456 N C -0.596 174.945 175.510 0.052 0.000 1.299 456 N CA -0.308 52.766 53.050 0.041 0.000 0.769 456 N CB 0.642 39.145 38.487 0.027 0.000 1.236 456 N HN -0.022 nan 8.380 nan 0.000 0.524 457 I N 2.040 122.658 120.570 0.080 0.000 2.919 457 I HA -0.147 4.023 4.170 -0.000 0.000 0.299 457 I C 0.748 176.902 176.117 0.062 0.000 1.221 457 I CA 0.391 61.745 61.300 0.090 0.000 1.424 457 I CB 0.246 38.336 38.000 0.151 0.000 1.358 457 I HN 0.316 nan 8.210 nan 0.000 0.551 458 Q N 4.926 124.749 119.800 0.039 0.000 2.395 458 Q HA 0.006 4.346 4.340 -0.000 0.000 0.271 458 Q C 1.530 177.546 176.000 0.027 0.000 1.026 458 Q CA 0.269 56.087 55.803 0.025 0.000 0.900 458 Q CB 0.695 29.440 28.738 0.010 0.000 1.266 458 Q HN 0.857 nan 8.270 nan 0.000 0.430 459 S N 0.988 116.700 115.700 0.020 0.000 2.374 459 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 459 S C 1.633 176.236 174.600 0.006 0.000 1.037 459 S CA 2.108 60.316 58.200 0.014 0.000 1.024 459 S CB -0.634 62.570 63.200 0.008 0.000 0.861 459 S HN 0.781 nan 8.310 nan 0.000 0.456 460 T N -1.288 113.268 114.554 0.003 0.000 3.055 460 T HA 0.096 4.446 4.350 -0.000 0.000 0.265 460 T C 0.773 175.473 174.700 -0.001 0.000 1.111 460 T CA 0.630 62.729 62.100 -0.002 0.000 1.118 460 T CB -1.011 67.854 68.868 -0.005 0.000 0.909 460 T HN 0.350 nan 8.240 nan 0.000 0.501 461 T N 3.274 117.831 114.554 0.005 0.000 2.867 461 T HA 0.264 4.614 4.350 -0.000 0.000 0.297 461 T C 1.465 176.175 174.700 0.016 0.000 0.989 461 T CA 0.696 62.798 62.100 0.004 0.000 1.159 461 T CB 1.036 69.907 68.868 0.007 0.000 0.928 461 T HN 0.625 nan 8.240 nan 0.000 0.538 462 T N -0.554 114.005 114.554 0.009 0.000 2.955 462 T HA 0.236 4.586 4.350 -0.000 0.000 0.251 462 T C 0.537 175.260 174.700 0.038 0.000 1.002 462 T CA -0.187 61.925 62.100 0.020 0.000 0.970 462 T CB 0.501 69.371 68.868 0.003 0.000 1.091 462 T HN 0.531 nan 8.240 nan 0.000 0.495 463 T N 1.328 115.889 114.554 0.012 0.000 2.956 463 T HA 0.672 5.022 4.350 -0.000 0.000 0.312 463 T C -1.505 173.161 174.700 -0.056 0.000 1.151 463 T CA -0.595 61.512 62.100 0.012 0.000 1.024 463 T CB 2.521 71.390 68.868 0.001 0.000 1.140 463 T HN 0.052 nan 8.240 nan 0.000 0.473 464 V N 1.642 121.508 119.914 -0.080 0.000 2.531 464 V HA 0.906 5.026 4.120 -0.000 0.000 0.301 464 V C 0.266 176.361 176.094 0.002 0.000 1.034 464 V CA -0.367 61.789 62.300 -0.239 0.000 0.865 464 V CB 1.780 33.044 31.823 -0.932 0.000 0.995 464 V HN 1.180 nan 8.190 nan 0.000 0.424 465 G N 2.749 111.541 108.800 -0.013 0.000 2.690 465 G HA2 0.823 4.783 3.960 -0.000 0.000 0.291 465 G HA3 0.823 4.783 3.960 -0.000 0.000 0.291 465 G C -1.343 173.534 174.900 -0.039 0.000 1.403 465 G CA -0.386 44.723 45.100 0.015 0.000 0.864 465 G HN 1.167 nan 8.290 nan 0.000 0.480 466 V N -1.864 118.002 119.914 -0.079 0.000 3.049 466 V HA 0.882 5.002 4.120 -0.000 0.000 0.309 466 V C -1.162 174.779 176.094 -0.255 0.000 1.148 466 V CA -1.273 60.984 62.300 -0.071 0.000 0.990 466 V CB 1.534 33.416 31.823 0.099 0.000 1.039 466 V HN 0.910 nan 8.190 nan 0.000 0.430 467 H N 2.439 121.543 119.070 0.056 0.000 2.747 467 H HA 0.860 5.416 4.556 0.000 0.000 0.371 467 H C -0.961 174.353 175.328 -0.023 0.000 1.161 467 H CA -0.827 55.231 56.048 0.016 0.000 1.167 467 H CB 2.074 31.813 29.762 -0.037 0.000 1.732 467 H HN 0.746 nan 8.280 nan 0.000 0.544 468 L N 2.281 123.560 121.223 0.093 0.000 2.406 468 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 468 L C -1.025 175.734 176.870 -0.185 0.000 0.982 468 L CA -0.895 53.854 54.840 -0.152 0.000 0.843 468 L CB 1.675 43.662 42.059 -0.120 0.000 1.225 468 L HN 0.307 nan 8.230 nan 0.000 0.412 469 V N 3.415 123.134 119.914 -0.325 0.000 2.435 469 V HA 0.503 4.623 4.120 -0.000 0.000 0.290 469 V C -0.371 175.513 176.094 -0.351 0.000 1.030 469 V CA -0.330 61.873 62.300 -0.162 0.000 0.881 469 V CB 1.504 33.274 31.823 -0.088 0.000 0.983 469 V HN 0.345 nan 8.190 nan 0.000 0.445 470 F N 2.186 122.188 119.950 0.087 0.000 2.556 470 F HA 0.599 5.126 4.527 -0.000 0.000 0.327 470 F C 0.421 176.308 175.800 0.145 0.000 1.059 470 F CA -1.340 56.739 58.000 0.131 0.000 0.953 470 F CB 1.112 40.237 39.000 0.208 0.000 1.227 470 F HN 0.649 nan 8.300 nan 0.000 0.478 471 D N -0.863 119.729 120.400 0.320 0.000 2.478 471 D HA 0.132 4.772 4.640 -0.000 0.000 0.274 471 D C 0.762 177.233 176.300 0.284 0.000 1.234 471 D CA -0.452 53.676 54.000 0.214 0.000 1.069 471 D CB 0.038 40.923 40.800 0.142 0.000 1.113 471 D HN 0.740 nan 8.370 nan 0.000 0.571 472 E N -1.483 118.828 120.200 0.186 0.000 2.472 472 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 472 E C 0.862 177.631 176.600 0.281 0.000 1.046 472 E CA 0.646 57.181 56.400 0.225 0.000 0.871 472 E CB -0.270 29.497 29.700 0.112 0.000 0.806 472 E HN 0.272 nan 8.360 nan 0.000 0.533 473 Q N -0.139 119.804 119.800 0.237 0.000 2.247 473 Q HA 0.142 4.482 4.340 -0.000 0.000 0.211 473 Q C 0.994 177.116 176.000 0.202 0.000 0.861 473 Q CA 0.617 56.535 55.803 0.192 0.000 0.949 473 Q CB 1.331 30.157 28.738 0.146 0.000 1.115 473 Q HN 0.527 nan 8.270 nan 0.000 0.507 474 G N 1.667 110.631 108.800 0.274 0.000 2.143 474 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.249 474 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.249 474 G C 0.075 175.198 174.900 0.372 0.000 0.981 474 G CA -0.038 45.204 45.100 0.237 0.000 0.665 474 G HN 0.231 nan 8.290 nan 0.000 0.528 475 R N -0.352 120.354 120.500 0.344 0.000 2.308 475 R HA 0.518 4.858 4.340 -0.000 0.000 0.305 475 R C 0.514 177.009 176.300 0.325 0.000 1.053 475 R CA -0.868 55.420 56.100 0.314 0.000 0.957 475 R CB 1.231 31.636 30.300 0.176 0.000 1.022 475 R HN 0.242 nan 8.270 nan 0.000 0.461 476 L N 4.203 125.588 121.223 0.269 0.000 2.485 476 L HA 0.114 4.454 4.340 -0.000 0.000 0.275 476 L C -0.473 176.321 176.870 -0.126 0.000 1.207 476 L CA 0.778 55.509 54.840 -0.182 0.000 0.855 476 L CB 0.377 42.227 42.059 -0.348 0.000 1.114 476 L HN 0.503 nan 8.230 nan 0.000 0.485 477 I N 4.148 124.589 120.570 -0.216 0.000 2.328 477 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 477 I C 0.403 176.432 176.117 -0.146 0.000 1.012 477 I CA -0.412 60.818 61.300 -0.118 0.000 1.195 477 I CB 1.116 39.066 38.000 -0.083 0.000 1.350 477 I HN 0.706 nan 8.210 nan 0.000 0.464 478 T N 1.582 116.077 114.554 -0.098 0.000 4.099 478 T HA 0.294 4.644 4.350 -0.000 0.000 0.223 478 T C 0.218 174.877 174.700 -0.069 0.000 0.968 478 T CA -0.553 61.492 62.100 -0.092 0.000 0.966 478 T CB -0.752 68.081 68.868 -0.058 0.000 1.328 478 T HN 0.614 nan 8.240 nan 0.000 0.783 479 S N -0.398 115.256 115.700 -0.076 0.000 2.556 479 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 479 S C -0.317 174.244 174.600 -0.065 0.000 1.135 479 S CA -0.991 57.174 58.200 -0.058 0.000 0.858 479 S CB 0.936 64.109 63.200 -0.046 0.000 1.114 479 S HN 0.303 nan 8.310 nan 0.000 0.468 480 T N 3.974 118.495 114.554 -0.055 0.000 2.830 480 T HA 0.120 4.470 4.350 -0.000 0.000 0.282 480 T C -1.405 173.249 174.700 -0.078 0.000 1.024 480 T CA 0.168 62.233 62.100 -0.059 0.000 1.144 480 T CB -0.170 68.667 68.868 -0.051 0.000 1.035 480 T HN 0.672 nan 8.240 nan 0.000 0.507 481 P HA 0.117 nan 4.420 nan 0.000 0.258 481 P C -0.080 177.197 177.300 -0.038 0.000 1.416 481 P CA -0.246 62.801 63.100 -0.089 0.000 0.927 481 P CB 0.069 31.649 31.700 -0.200 0.000 1.444 482 T N 1.111 115.623 114.554 -0.069 0.000 2.867 482 T HA 0.195 4.545 4.350 -0.000 0.000 0.297 482 T C 1.629 176.293 174.700 -0.059 0.000 0.989 482 T CA 0.465 62.512 62.100 -0.088 0.000 1.159 482 T CB 1.048 69.812 68.868 -0.174 0.000 0.928 482 T HN 0.065 nan 8.240 nan 0.000 0.538 483 A N 4.854 127.653 122.820 -0.036 0.000 1.873 483 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 483 A C 1.089 178.641 177.584 -0.054 0.000 1.186 483 A CA 0.766 52.789 52.037 -0.023 0.000 0.616 483 A CB -0.487 18.515 19.000 0.003 0.000 0.823 483 A HN 0.773 nan 8.150 nan 0.000 0.442 484 L N 1.598 122.763 121.223 -0.097 0.000 2.499 484 L HA 0.146 4.486 4.340 -0.000 0.000 0.273 484 L C 0.615 177.444 176.870 -0.069 0.000 1.195 484 L CA -0.616 54.171 54.840 -0.088 0.000 0.882 484 L CB 0.479 42.454 42.059 -0.139 0.000 1.133 484 L HN 0.379 nan 8.230 nan 0.000 0.483 485 V N 1.926 121.816 119.914 -0.040 0.000 3.185 485 V HA 0.121 4.241 4.120 -0.000 0.000 0.305 485 V C -1.644 174.435 176.094 -0.024 0.000 1.090 485 V CA -1.056 61.227 62.300 -0.030 0.000 1.107 485 V CB 0.167 31.979 31.823 -0.018 0.000 1.061 485 V HN 0.601 nan 8.190 nan 0.000 0.480 486 P HA -0.186 nan 4.420 nan 0.000 0.216 486 P C 1.587 178.890 177.300 0.005 0.000 1.153 486 P CA 1.844 64.938 63.100 -0.010 0.000 0.858 486 P CB -0.072 31.622 31.700 -0.010 0.000 0.789 487 Q N -0.646 119.158 119.800 0.005 0.000 2.444 487 Q HA 0.107 4.447 4.340 -0.000 0.000 0.206 487 Q C 0.602 176.615 176.000 0.022 0.000 0.948 487 Q CA 0.340 56.151 55.803 0.013 0.000 0.946 487 Q CB -0.709 28.033 28.738 0.007 0.000 1.027 487 Q HN 0.046 nan 8.270 nan 0.000 0.513 488 A N 1.513 124.347 122.820 0.024 0.000 2.462 488 A HA 0.295 4.615 4.320 -0.000 0.000 0.243 488 A C -0.027 177.607 177.584 0.083 0.000 1.076 488 A CA -0.264 51.797 52.037 0.039 0.000 0.773 488 A CB 0.366 19.384 19.000 0.029 0.000 1.010 488 A HN 0.309 nan 8.150 nan 0.000 0.493 489 S N 2.256 118.002 115.700 0.078 0.000 2.533 489 S HA 0.349 4.819 4.470 -0.000 0.000 0.282 489 S C -0.581 174.162 174.600 0.239 0.000 1.304 489 S CA 0.130 58.391 58.200 0.101 0.000 1.063 489 S CB 0.006 63.221 63.200 0.024 0.000 0.881 489 S HN 0.686 nan 8.310 nan 0.000 0.493 490 W N 2.413 123.717 121.300 0.007 0.000 3.889 490 W HA 0.464 5.124 4.660 -0.000 0.000 0.310 490 W C -0.423 176.089 176.519 -0.011 0.000 1.167 490 W CA -0.414 56.946 57.345 0.026 0.000 1.299 490 W CB 0.884 30.350 29.460 0.009 0.000 1.214 490 W HN 0.958 nan 8.180 nan 0.000 0.451 491 G N 2.897 111.233 108.800 -0.773 0.000 2.333 491 G HA2 0.164 4.124 3.960 -0.000 0.000 0.288 491 G HA3 0.164 4.124 3.960 -0.000 0.000 0.288 491 G C -1.707 172.850 174.900 -0.571 0.000 1.286 491 G CA -1.091 43.579 45.100 -0.718 0.000 0.865 491 G HN 0.414 nan 8.290 nan 0.000 0.506 492 Y N 0.604 120.668 120.300 -0.393 0.000 2.652 492 Y HA 0.250 4.800 4.550 -0.000 0.000 0.344 492 Y C 1.579 177.352 175.900 -0.212 0.000 1.254 492 Y CA 0.353 58.248 58.100 -0.341 0.000 1.480 492 Y CB 0.508 38.694 38.460 -0.456 0.000 1.345 492 Y HN 0.530 nan 8.280 nan 0.000 0.617 493 R N 2.836 123.260 120.500 -0.127 0.000 2.340 493 R HA 0.172 4.512 4.340 -0.000 0.000 0.300 493 R C -1.008 175.305 176.300 0.021 0.000 1.069 493 R CA -0.380 55.559 56.100 -0.268 0.000 0.984 493 R CB 0.613 30.322 30.300 -0.985 0.000 1.003 493 R HN 0.800 nan 8.270 nan 0.000 0.459 494 Q N 3.869 123.768 119.800 0.165 0.000 2.444 494 Q HA 0.292 4.632 4.340 -0.000 0.000 0.251 494 Q C -0.349 175.761 176.000 0.183 0.000 0.939 494 Q CA 0.213 56.112 55.803 0.161 0.000 0.740 494 Q CB 1.442 30.292 28.738 0.187 0.000 1.308 494 Q HN 1.046 nan 8.270 nan 0.000 0.461 495 G N 2.458 111.342 108.800 0.139 0.000 2.550 495 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.277 495 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.277 495 G C 0.215 175.294 174.900 0.299 0.000 1.190 495 G CA 0.166 45.361 45.100 0.159 0.000 0.971 495 G HN 0.576 nan 8.290 nan 0.000 0.559 496 Q N 0.399 120.351 119.800 0.254 0.000 2.320 496 Q HA 0.385 4.725 4.340 -0.000 0.000 0.201 496 Q C 1.301 177.420 176.000 0.200 0.000 0.910 496 Q CA 0.981 56.950 55.803 0.277 0.000 0.946 496 Q CB 0.604 29.415 28.738 0.120 0.000 1.062 496 Q HN 0.570 nan 8.270 nan 0.000 0.503 497 S N -1.181 114.684 115.700 0.275 0.000 2.855 497 S HA 0.651 5.121 4.470 -0.000 0.000 0.308 497 S C -0.578 174.235 174.600 0.355 0.000 1.077 497 S CA -0.657 57.655 58.200 0.186 0.000 0.896 497 S CB 1.208 64.475 63.200 0.112 0.000 1.339 497 S HN -0.070 nan 8.310 nan 0.000 0.602 498 V N 1.605 121.650 119.914 0.218 0.000 2.715 498 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 498 V C 0.248 176.417 176.094 0.125 0.000 1.054 498 V CA -0.661 61.768 62.300 0.215 0.000 0.928 498 V CB 1.639 33.534 31.823 0.119 0.000 1.007 498 V HN 0.864 nan 8.190 nan 0.000 0.437 499 S N 1.756 117.514 115.700 0.095 0.000 2.592 499 S HA 0.143 4.613 4.470 -0.000 0.000 0.271 499 S C 1.279 175.886 174.600 0.012 0.000 1.326 499 S CA 0.283 58.524 58.200 0.068 0.000 1.024 499 S CB 1.189 64.402 63.200 0.021 0.000 0.921 499 S HN 1.053 nan 8.310 nan 0.000 0.527 500 T N 1.246 115.819 114.554 0.031 0.000 3.129 500 T HA 0.181 4.531 4.350 -0.000 0.000 0.251 500 T C 0.419 175.120 174.700 0.002 0.000 1.117 500 T CA -0.222 61.888 62.100 0.017 0.000 1.034 500 T CB -0.601 68.288 68.868 0.035 0.000 0.968 500 T HN 0.529 nan 8.240 nan 0.000 0.526 501 N N 3.161 121.853 118.700 -0.012 0.000 2.453 501 N HA 0.263 5.003 4.740 -0.000 0.000 0.253 501 N C 0.267 175.751 175.510 -0.043 0.000 1.252 501 N CA 0.264 53.311 53.050 -0.005 0.000 0.917 501 N CB 0.612 39.083 38.487 -0.027 0.000 1.117 501 N HN 0.492 nan 8.380 nan 0.000 0.442 502 T N -2.411 112.144 114.554 0.001 0.000 2.909 502 T HA 0.356 4.706 4.350 -0.000 0.000 0.289 502 T C 0.113 174.794 174.700 -0.032 0.000 1.005 502 T CA -0.971 61.113 62.100 -0.027 0.000 1.084 502 T CB 0.474 69.355 68.868 0.022 0.000 0.975 502 T HN 0.097 nan 8.240 nan 0.000 0.509 503 V N 4.060 123.868 119.914 -0.177 0.000 2.479 503 V HA 0.223 4.343 4.120 -0.000 0.000 0.281 503 V C 1.702 177.841 176.094 0.075 0.000 1.031 503 V CA 0.447 62.609 62.300 -0.231 0.000 1.038 503 V CB 0.300 31.878 31.823 -0.408 0.000 0.981 503 V HN 1.224 nan 8.190 nan 0.000 0.478 504 T N -0.346 114.351 114.554 0.239 0.000 3.044 504 T HA 0.056 4.406 4.350 -0.000 0.000 0.260 504 T C 0.765 175.589 174.700 0.206 0.000 1.019 504 T CA 0.199 62.415 62.100 0.194 0.000 0.921 504 T CB -0.187 68.787 68.868 0.178 0.000 1.053 504 T HN 0.655 nan 8.240 nan 0.000 0.533 505 N N 0.648 119.524 118.700 0.293 0.000 2.416 505 N HA 0.279 5.019 4.740 -0.000 0.000 0.267 505 N C 1.518 177.229 175.510 0.335 0.000 1.294 505 N CA -0.108 53.102 53.050 0.267 0.000 0.891 505 N CB -0.249 38.404 38.487 0.277 0.000 1.238 505 N HN 0.273 nan 8.380 nan 0.000 0.508 506 G N 0.946 109.910 108.800 0.272 0.000 2.469 506 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 506 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 506 G C 1.231 176.255 174.900 0.206 0.000 1.136 506 G CA 0.579 45.840 45.100 0.268 0.000 0.759 506 G HN 0.376 nan 8.290 nan 0.000 0.562 507 L N 0.950 122.223 121.223 0.085 0.000 2.450 507 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 507 L C 2.900 179.725 176.870 -0.075 0.000 1.149 507 L CA 0.490 55.290 54.840 -0.066 0.000 0.816 507 L CB -0.341 41.694 42.059 -0.040 0.000 0.932 507 L HN 0.337 nan 8.230 nan 0.000 0.449 508 G N -0.713 108.071 108.800 -0.027 0.000 2.572 508 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 508 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 508 G C 1.076 175.773 174.900 -0.338 0.000 1.133 508 G CA 0.126 45.093 45.100 -0.221 0.000 0.791 508 G HN 0.317 nan 8.290 nan 0.000 0.538 509 F N -0.149 119.773 119.950 -0.046 0.000 2.704 509 F HA 0.464 4.991 4.527 -0.000 0.000 0.304 509 F C 1.138 176.946 175.800 0.012 0.000 1.094 509 F CA -0.423 57.581 58.000 0.007 0.000 1.275 509 F CB 0.143 39.163 39.000 0.034 0.000 1.073 509 F HN -0.094 nan 8.300 nan 0.000 0.586 510 M N 1.614 121.188 119.600 -0.044 0.000 2.242 510 M HA 0.259 4.739 4.480 -0.000 0.000 0.344 510 M C -2.463 173.738 176.300 -0.165 0.000 1.140 510 M CA -2.618 52.486 55.300 -0.325 0.000 1.160 510 M CB -0.148 31.901 32.600 -0.918 0.000 1.491 510 M HN -0.267 nan 8.290 nan 0.000 0.459 511 P HA 0.041 nan 4.420 nan 0.000 0.271 511 P C -0.181 177.200 177.300 0.135 0.000 1.220 511 P CA -0.207 62.823 63.100 -0.116 0.000 0.768 511 P CB 0.231 31.720 31.700 -0.352 0.000 0.848 512 N N 3.158 121.959 118.700 0.168 0.000 2.411 512 N HA -0.051 4.689 4.740 -0.000 0.000 0.265 512 N C 1.180 176.741 175.510 0.085 0.000 1.266 512 N CA 0.238 53.321 53.050 0.055 0.000 0.889 512 N CB 0.770 39.205 38.487 -0.087 0.000 1.069 512 N HN 0.127 nan 8.380 nan 0.000 0.476 513 V N 1.626 121.641 119.914 0.168 0.000 2.970 513 V HA -0.071 4.049 4.120 -0.000 0.000 0.260 513 V C 1.888 178.004 176.094 0.036 0.000 1.100 513 V CA 1.121 63.511 62.300 0.150 0.000 1.122 513 V CB -0.407 31.516 31.823 0.167 0.000 0.721 513 V HN 0.493 nan 8.190 nan 0.000 0.483 514 S N 1.174 116.861 115.700 -0.023 0.000 2.395 514 S HA 0.165 4.635 4.470 -0.000 0.000 0.225 514 S C 2.211 176.731 174.600 -0.133 0.000 1.027 514 S CA 1.340 59.507 58.200 -0.056 0.000 0.965 514 S CB -0.263 62.905 63.200 -0.054 0.000 0.812 514 S HN 0.827 nan 8.310 nan 0.000 0.482 515 A N 0.323 122.965 122.820 -0.297 0.000 1.970 515 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 515 A C 0.147 177.384 177.584 -0.579 0.000 1.170 515 A CA 0.750 52.450 52.037 -0.563 0.000 0.645 515 A CB -0.231 18.178 19.000 -0.984 0.000 0.816 515 A HN 0.513 nan 8.150 nan 0.000 0.447 516 Y N -0.665 119.680 120.300 0.075 0.000 2.662 516 Y HA 0.399 4.949 4.550 -0.000 0.000 0.358 516 Y C -2.906 173.045 175.900 0.085 0.000 1.041 516 Y CA -3.913 54.251 58.100 0.107 0.000 1.184 516 Y CB -0.256 38.306 38.460 0.171 0.000 1.114 516 Y HN 0.059 nan 8.280 nan 0.000 0.650 517 P HA 0.085 nan 4.420 nan 0.000 0.264 517 P C 0.827 178.181 177.300 0.089 0.000 1.183 517 P CA 0.139 63.291 63.100 0.087 0.000 0.763 517 P CB 0.902 32.634 31.700 0.052 0.000 0.807 518 R N 4.314 124.847 120.500 0.055 0.000 2.133 518 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 518 R C -0.778 175.537 176.300 0.025 0.000 1.151 518 R CA 1.937 58.056 56.100 0.033 0.000 0.971 518 R CB -1.852 28.443 30.300 -0.009 0.000 0.866 518 R HN 0.566 nan 8.270 nan 0.000 0.447 519 P HA 0.071 nan 4.420 nan 0.000 0.249 519 P C -0.519 176.794 177.300 0.021 0.000 1.229 519 P CA 0.676 63.783 63.100 0.013 0.000 0.788 519 P CB 0.210 31.915 31.700 0.007 0.000 1.072 520 N N -0.447 118.278 118.700 0.041 0.000 2.235 520 N HA 0.162 4.902 4.740 -0.000 0.000 0.209 520 N C 1.422 176.960 175.510 0.046 0.000 1.122 520 N CA 0.049 53.129 53.050 0.050 0.000 0.845 520 N CB -0.467 38.066 38.487 0.077 0.000 1.004 520 N HN -0.046 nan 8.380 nan 0.000 0.499 521 A N -0.045 122.789 122.820 0.025 0.000 2.042 521 A HA -0.168 4.152 4.320 -0.000 0.000 0.222 521 A C 2.119 179.686 177.584 -0.029 0.000 1.167 521 A CA 1.653 53.685 52.037 -0.009 0.000 0.649 521 A CB -0.465 18.520 19.000 -0.026 0.000 0.809 521 A HN 0.253 nan 8.150 nan 0.000 0.457 522 S N -0.173 115.518 115.700 -0.014 0.000 2.527 522 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 522 S C 0.442 175.036 174.600 -0.010 0.000 0.985 522 S CA 0.003 58.190 58.200 -0.020 0.000 0.921 522 S CB -0.056 63.135 63.200 -0.015 0.000 0.772 522 S HN 0.560 nan 8.310 nan 0.000 0.529 523 E N 1.360 121.566 120.200 0.011 0.000 2.344 523 E HA 0.249 4.599 4.350 -0.000 0.000 0.270 523 E C 1.097 177.713 176.600 0.027 0.000 1.021 523 E CA -0.047 56.370 56.400 0.028 0.000 0.887 523 E CB 0.872 30.605 29.700 0.056 0.000 0.997 523 E HN 0.209 nan 8.360 nan 0.000 0.429 524 A N 4.614 127.448 122.820 0.023 0.000 1.958 524 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 524 A C 1.983 179.599 177.584 0.053 0.000 1.178 524 A CA 2.124 54.171 52.037 0.018 0.000 0.642 524 A CB -0.313 18.700 19.000 0.022 0.000 0.816 524 A HN 0.619 nan 8.150 nan 0.000 0.453 525 K N -0.245 120.218 120.400 0.105 0.000 2.209 525 K HA -0.056 4.263 4.320 -0.000 0.000 0.204 525 K C 1.208 178.000 176.600 0.321 0.000 1.048 525 K CA 1.397 57.803 56.287 0.200 0.000 0.940 525 K CB -0.136 32.480 32.500 0.193 0.000 0.729 525 K HN 0.401 nan 8.250 nan 0.000 0.451 526 S N 0.651 116.484 115.700 0.221 0.000 2.671 526 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 526 S C -0.444 174.030 174.600 -0.210 0.000 0.951 526 S CA 0.041 58.354 58.200 0.188 0.000 0.932 526 S CB 0.161 63.454 63.200 0.156 0.000 0.777 526 S HN 0.328 nan 8.310 nan 0.000 0.508 527 Q N 0.627 120.321 119.800 -0.177 0.000 2.394 527 Q HA 0.606 4.946 4.340 -0.000 0.000 0.273 527 Q C -1.000 174.868 176.000 -0.219 0.000 1.089 527 Q CA -0.275 55.313 55.803 -0.359 0.000 0.812 527 Q CB 2.391 30.997 28.738 -0.220 0.000 1.353 527 Q HN 0.224 nan 8.270 nan 0.000 0.438 528 M N 2.590 122.010 119.600 -0.300 0.000 2.067 528 M HA 0.439 4.919 4.480 -0.000 0.000 0.286 528 M C -1.927 174.308 176.300 -0.107 0.000 0.922 528 M CA -0.676 54.584 55.300 -0.066 0.000 0.937 528 M CB 1.179 33.848 32.600 0.116 0.000 1.550 528 M HN 0.412 nan 8.290 nan 0.000 0.433 529 V N 3.504 123.380 119.914 -0.063 0.000 2.459 529 V HA 0.812 4.932 4.120 -0.000 0.000 0.295 529 V C -0.256 175.825 176.094 -0.022 0.000 1.029 529 V CA -0.491 61.765 62.300 -0.073 0.000 0.874 529 V CB 1.608 33.386 31.823 -0.076 0.000 0.985 529 V HN 0.924 nan 8.190 nan 0.000 0.438 530 S N 4.118 119.803 115.700 -0.025 0.000 2.618 530 S HA 0.830 5.300 4.470 -0.000 0.000 0.277 530 S C -1.194 173.398 174.600 -0.014 0.000 1.138 530 S CA -0.817 57.387 58.200 0.007 0.000 0.844 530 S CB 2.006 65.236 63.200 0.051 0.000 1.127 530 S HN 0.673 nan 8.310 nan 0.000 0.474 531 L N 1.356 122.568 121.223 -0.018 0.000 2.325 531 L HA 0.848 5.188 4.340 -0.000 0.000 0.279 531 L C 0.101 176.888 176.870 -0.137 0.000 1.054 531 L CA 0.666 55.453 54.840 -0.090 0.000 0.804 531 L CB 1.666 43.669 42.059 -0.094 0.000 1.200 531 L HN 1.099 nan 8.230 nan 0.000 0.436 532 T N 2.310 116.698 114.554 -0.277 0.000 2.618 532 T HA 0.606 4.956 4.350 -0.000 0.000 0.293 532 T C -1.905 172.396 174.700 -0.666 0.000 1.093 532 T CA -0.342 61.594 62.100 -0.273 0.000 1.061 532 T CB 0.636 69.545 68.868 0.068 0.000 1.498 532 T HN 0.343 nan 8.240 nan 0.000 0.494 533 Y N 0.609 120.932 120.300 0.040 0.000 2.421 533 Y HA 0.626 5.176 4.550 -0.000 0.000 0.339 533 Y C -0.304 175.524 175.900 -0.119 0.000 0.996 533 Y CA -1.067 57.016 58.100 -0.028 0.000 1.046 533 Y CB 1.383 39.820 38.460 -0.038 0.000 1.226 533 Y HN 0.538 nan 8.280 nan 0.000 0.445 534 L N 3.552 124.716 121.223 -0.099 0.000 2.490 534 L HA 0.094 4.434 4.340 -0.000 0.000 0.274 534 L C 0.703 177.441 176.870 -0.220 0.000 1.201 534 L CA 0.809 55.491 54.840 -0.264 0.000 0.869 534 L CB 0.394 42.187 42.059 -0.442 0.000 1.123 534 L HN 0.853 nan 8.230 nan 0.000 0.484 535 Q N 3.197 122.845 119.800 -0.253 0.000 2.217 535 Q HA -0.237 4.103 4.340 -0.000 0.000 0.170 535 Q C 0.987 176.915 176.000 -0.120 0.000 0.597 535 Q CA 2.157 57.849 55.803 -0.186 0.000 1.426 535 Q CB -1.899 26.743 28.738 -0.160 0.000 1.504 535 Q HN 1.425 nan 8.270 nan 0.000 0.860 536 G N -0.326 108.431 108.800 -0.071 0.000 2.157 536 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 536 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 536 G C -0.325 174.547 174.900 -0.045 0.000 0.979 536 G CA 0.180 45.270 45.100 -0.017 0.000 0.650 536 G HN 0.462 nan 8.290 nan 0.000 0.529 537 D N 1.434 121.802 120.400 -0.053 0.000 2.336 537 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 537 D C 1.972 178.212 176.300 -0.099 0.000 1.213 537 D CA 0.531 54.480 54.000 -0.085 0.000 0.870 537 D CB 0.672 41.423 40.800 -0.081 0.000 1.076 537 D HN 0.306 nan 8.370 nan 0.000 0.483 538 T N 0.117 114.490 114.554 -0.301 0.000 3.118 538 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 538 T C 1.442 176.066 174.700 -0.126 0.000 1.166 538 T CA 1.104 62.845 62.100 -0.598 0.000 1.073 538 T CB -0.290 68.234 68.868 -0.574 0.000 0.884 538 T HN 0.273 nan 8.240 nan 0.000 0.550 539 S N 0.048 115.749 115.700 0.001 0.000 2.535 539 S HA 0.249 4.719 4.470 -0.000 0.000 0.214 539 S C 0.731 175.434 174.600 0.172 0.000 0.980 539 S CA -0.651 57.600 58.200 0.085 0.000 0.907 539 S CB -0.138 63.090 63.200 0.046 0.000 0.790 539 S HN 0.539 nan 8.310 nan 0.000 0.510 540 K N 3.297 123.793 120.400 0.160 0.000 2.724 540 K HA 0.341 4.661 4.320 -0.000 0.000 0.198 540 K C -2.915 173.777 176.600 0.153 0.000 1.099 540 K CA -2.074 54.233 56.287 0.033 0.000 1.025 540 K CB 1.086 33.314 32.500 -0.454 0.000 1.509 540 K HN 0.346 nan 8.250 nan 0.000 0.564 541 P HA 0.085 nan 4.420 nan 0.000 0.268 541 P C -0.243 177.099 177.300 0.069 0.000 1.205 541 P CA 0.084 63.172 63.100 -0.020 0.000 0.771 541 P CB 0.798 32.523 31.700 0.042 0.000 0.858 542 I N -1.391 119.135 120.570 -0.074 0.000 3.195 542 I HA 0.637 4.807 4.170 -0.000 0.000 0.313 542 I C -0.640 175.486 176.117 0.015 0.000 1.237 542 I CA -1.098 60.253 61.300 0.084 0.000 0.963 542 I CB 2.361 40.476 38.000 0.192 0.000 1.278 542 I HN 0.265 nan 8.210 nan 0.000 0.460 543 T N 0.581 115.174 114.554 0.065 0.000 2.918 543 T HA 0.666 5.016 4.350 -0.000 0.000 0.286 543 T C -0.590 174.104 174.700 -0.011 0.000 1.026 543 T CA -0.691 61.412 62.100 0.006 0.000 1.031 543 T CB 1.988 70.843 68.868 -0.021 0.000 1.046 543 T HN 0.801 nan 8.240 nan 0.000 0.479 544 M N 2.526 122.066 119.600 -0.101 0.000 2.190 544 M HA 0.511 4.991 4.480 -0.000 0.000 0.312 544 M C -1.136 174.980 176.300 -0.307 0.000 0.990 544 M CA -0.655 54.443 55.300 -0.336 0.000 0.927 544 M CB 1.483 33.905 32.600 -0.296 0.000 1.571 544 M HN 0.817 nan 8.290 nan 0.000 0.427 545 K N 4.651 124.810 120.400 -0.401 0.000 2.323 545 K HA 0.619 4.939 4.320 -0.000 0.000 0.259 545 K C -1.941 174.359 176.600 -0.500 0.000 0.947 545 K CA -0.660 55.412 56.287 -0.357 0.000 0.819 545 K CB 1.755 34.086 32.500 -0.282 0.000 1.109 545 K HN 0.608 nan 8.250 nan 0.000 0.429 546 V N 3.399 122.985 119.914 -0.548 0.000 2.347 546 V HA 0.517 4.637 4.120 -0.000 0.000 0.280 546 V C -0.193 175.316 176.094 -0.975 0.000 1.021 546 V CA -0.872 60.939 62.300 -0.816 0.000 0.847 546 V CB 1.030 32.411 31.823 -0.737 0.000 0.990 546 V HN 0.894 nan 8.190 nan 0.000 0.444 547 A N 5.379 127.687 122.820 -0.855 0.000 2.305 547 A HA 0.865 5.185 4.320 -0.000 0.000 0.322 547 A C -0.781 176.386 177.584 -0.695 0.000 1.187 547 A CA -0.414 51.184 52.037 -0.731 0.000 0.825 547 A CB 0.500 19.264 19.000 -0.393 0.000 1.164 547 A HN 0.688 nan 8.150 nan 0.000 0.498 548 F N 1.997 121.756 119.950 -0.319 0.000 2.415 548 F HA 0.294 4.821 4.527 -0.000 0.000 0.348 548 F C 0.805 176.534 175.800 -0.119 0.000 1.119 548 F CA -0.549 57.253 58.000 -0.330 0.000 1.069 548 F CB 1.023 39.625 39.000 -0.664 0.000 1.124 548 F HN 0.683 nan 8.300 nan 0.000 0.472 549 N N 1.747 120.528 118.700 0.134 0.000 2.721 549 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 549 N C 0.977 176.525 175.510 0.065 0.000 1.072 549 N CA 0.816 53.943 53.050 0.128 0.000 0.710 549 N CB -1.044 37.556 38.487 0.189 0.000 0.993 549 N HN 0.986 nan 8.380 nan 0.000 0.547 550 G N -0.668 108.144 108.800 0.020 0.000 2.595 550 G HA2 0.092 4.052 3.960 -0.000 0.000 0.213 550 G HA3 0.092 4.052 3.960 -0.000 0.000 0.213 550 G C 0.890 175.781 174.900 -0.014 0.000 1.141 550 G CA 0.174 45.270 45.100 -0.006 0.000 0.806 550 G HN 0.354 nan 8.290 nan 0.000 0.530 551 I N 2.927 123.493 120.570 -0.007 0.000 3.376 551 I HA 0.299 4.469 4.170 -0.000 0.000 0.347 551 I C 0.989 177.086 176.117 -0.034 0.000 1.453 551 I CA -0.591 60.675 61.300 -0.057 0.000 1.044 551 I CB -0.370 37.554 38.000 -0.126 0.000 1.668 551 I HN 0.066 nan 8.210 nan 0.000 0.490 552 T N -1.642 112.902 114.554 -0.018 0.000 2.833 552 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 552 T C 0.731 175.407 174.700 -0.040 0.000 1.031 552 T CA 0.154 62.243 62.100 -0.018 0.000 0.937 552 T CB 1.308 70.159 68.868 -0.028 0.000 1.256 552 T HN 0.249 nan 8.240 nan 0.000 0.551 553 S N -0.813 114.856 115.700 -0.052 0.000 3.290 553 S HA 0.624 5.094 4.470 -0.000 0.000 0.176 553 S C -0.931 173.630 174.600 -0.065 0.000 0.815 553 S CA -0.648 57.520 58.200 -0.053 0.000 1.075 553 S CB -0.096 63.076 63.200 -0.046 0.000 0.879 553 S HN 0.662 nan 8.310 nan 0.000 0.795 554 L N 1.538 122.711 121.223 -0.083 0.000 2.847 554 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 554 L C -1.046 175.757 176.870 -0.111 0.000 0.926 554 L CA -0.502 54.285 54.840 -0.089 0.000 1.010 554 L CB 1.907 43.934 42.059 -0.053 0.000 1.538 554 L HN 0.746 nan 8.230 nan 0.000 0.465 555 N N -0.153 118.446 118.700 -0.168 0.000 2.965 555 N HA -0.130 4.610 4.740 -0.000 0.000 0.232 555 N C 0.178 175.489 175.510 -0.332 0.000 0.913 555 N CA 1.322 54.266 53.050 -0.178 0.000 0.981 555 N CB -0.734 37.717 38.487 -0.060 0.000 1.077 555 N HN 0.831 nan 8.380 nan 0.000 0.589 556 G N -1.189 107.389 108.800 -0.371 0.000 2.521 556 G HA2 0.681 4.641 3.960 -0.000 0.000 0.323 556 G HA3 0.681 4.641 3.960 -0.000 0.000 0.323 556 G C -0.954 173.555 174.900 -0.652 0.000 1.211 556 G CA -0.351 44.543 45.100 -0.343 0.000 0.979 556 G HN 0.105 nan 8.290 nan 0.000 0.490 557 Y N -1.069 119.324 120.300 0.154 0.000 2.615 557 Y HA 0.666 5.216 4.550 0.000 0.000 0.341 557 Y C 0.327 176.385 175.900 0.262 0.000 1.089 557 Y CA -0.712 57.482 58.100 0.157 0.000 1.049 557 Y CB 2.636 41.153 38.460 0.095 0.000 1.296 557 Y HN 0.862 nan 8.280 nan 0.000 0.470 558 S N 0.763 116.684 115.700 0.368 0.000 2.567 558 S HA 0.814 5.284 4.470 -0.000 0.000 0.270 558 S C -2.169 172.548 174.600 0.195 0.000 1.152 558 S CA -0.933 57.464 58.200 0.329 0.000 0.835 558 S CB 1.268 64.572 63.200 0.173 0.000 1.115 558 S HN 0.623 nan 8.310 nan 0.000 0.459 559 L N 1.489 122.822 121.223 0.183 0.000 2.385 559 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 559 L C -0.677 176.050 176.870 -0.238 0.000 0.990 559 L CA -0.414 54.386 54.840 -0.067 0.000 0.821 559 L CB 2.519 44.620 42.059 0.069 0.000 1.279 559 L HN 0.844 nan 8.230 nan 0.000 0.412 560 T N 2.449 116.675 114.554 -0.546 0.000 2.841 560 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 560 T C -0.958 173.179 174.700 -0.938 0.000 1.000 560 T CA -0.336 61.435 62.100 -0.549 0.000 0.977 560 T CB 1.011 69.707 68.868 -0.287 0.000 0.979 560 T HN 0.111 nan 8.240 nan 0.000 0.446 561 F N 3.226 122.888 119.950 -0.480 0.000 2.460 561 F HA 0.583 5.110 4.527 -0.000 0.000 0.341 561 F C -0.002 175.407 175.800 -0.651 0.000 1.130 561 F CA -1.077 56.526 58.000 -0.662 0.000 0.962 561 F CB 1.503 40.088 39.000 -0.691 0.000 1.171 561 F HN 0.113 nan 8.300 nan 0.000 0.436 562 M N 3.659 122.935 119.600 -0.539 0.000 2.181 562 M HA 0.258 4.738 4.480 -0.000 0.000 0.323 562 M C -1.265 174.802 176.300 -0.388 0.000 1.004 562 M CA -0.676 54.424 55.300 -0.333 0.000 0.941 562 M CB 1.762 34.223 32.600 -0.232 0.000 1.579 562 M HN 0.596 nan 8.290 nan 0.000 0.427 563 W N 1.935 123.256 121.300 0.034 0.000 2.278 563 W HA 0.489 5.149 4.660 -0.000 0.000 0.317 563 W C 0.056 176.621 176.519 0.076 0.000 1.030 563 W CA -0.277 57.133 57.345 0.107 0.000 1.334 563 W CB 1.723 31.363 29.460 0.300 0.000 1.215 563 W HN 0.563 nan 8.180 nan 0.000 0.405 564 S N 0.674 116.484 115.700 0.182 0.000 2.759 564 S HA 0.717 5.187 4.470 -0.000 0.000 0.310 564 S C 0.679 175.367 174.600 0.147 0.000 1.123 564 S CA 0.437 58.712 58.200 0.125 0.000 0.959 564 S CB 1.489 64.710 63.200 0.035 0.000 1.172 564 S HN 0.850 nan 8.310 nan 0.000 0.539 565 G N 0.558 109.416 108.800 0.098 0.000 2.136 565 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.242 565 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.242 565 G C 0.509 175.474 174.900 0.108 0.000 0.989 565 G CA 0.481 45.628 45.100 0.080 0.000 0.682 565 G HN 0.591 nan 8.290 nan 0.000 0.522 566 L N 0.564 121.885 121.223 0.165 0.000 2.291 566 L HA 0.027 4.367 4.340 -0.000 0.000 0.214 566 L C 2.824 179.718 176.870 0.039 0.000 1.120 566 L CA 1.205 56.196 54.840 0.251 0.000 0.799 566 L CB -0.593 41.626 42.059 0.267 0.000 0.925 566 L HN 0.386 nan 8.230 nan 0.000 0.446 567 S N 2.150 117.831 115.700 -0.031 0.000 2.426 567 S HA -0.259 4.211 4.470 -0.000 0.000 0.253 567 S C 1.497 176.016 174.600 -0.136 0.000 1.104 567 S CA 2.411 60.569 58.200 -0.070 0.000 1.158 567 S CB -0.494 62.662 63.200 -0.074 0.000 1.043 567 S HN 0.723 nan 8.310 nan 0.000 0.443 568 N N 0.057 118.564 118.700 -0.322 0.000 2.346 568 N HA 0.076 4.816 4.740 -0.000 0.000 0.225 568 N C -1.337 173.900 175.510 -0.456 0.000 1.144 568 N CA 0.007 52.831 53.050 -0.377 0.000 0.837 568 N CB -0.461 37.792 38.487 -0.391 0.000 1.069 568 N HN 0.425 nan 8.380 nan 0.000 0.487 569 Y N 0.616 120.942 120.300 0.043 0.000 2.349 569 Y HA 0.480 5.030 4.550 -0.000 0.000 0.324 569 Y C -0.084 175.842 175.900 0.043 0.000 1.005 569 Y CA -1.253 56.874 58.100 0.045 0.000 1.240 569 Y CB 1.030 39.525 38.460 0.059 0.000 1.117 569 Y HN -0.123 nan 8.280 nan 0.000 0.463 570 I N 2.102 122.775 120.570 0.172 0.000 2.982 570 I HA 0.276 4.446 4.170 -0.000 0.000 0.312 570 I C 0.549 176.718 176.117 0.087 0.000 1.041 570 I CA -1.079 60.284 61.300 0.104 0.000 1.053 570 I CB 1.322 39.360 38.000 0.064 0.000 1.248 570 I HN 0.617 nan 8.210 nan 0.000 0.471 571 N N 1.848 120.585 118.700 0.061 0.000 2.677 571 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 571 N C -0.267 175.268 175.510 0.042 0.000 1.073 571 N CA 0.827 53.903 53.050 0.044 0.000 0.737 571 N CB -0.771 37.737 38.487 0.034 0.000 0.999 571 N HN 0.612 nan 8.380 nan 0.000 0.543 572 Q N -0.125 119.708 119.800 0.055 0.000 2.353 572 Q HA 0.437 4.777 4.340 -0.000 0.000 0.268 572 Q C -2.413 173.609 176.000 0.037 0.000 1.045 572 Q CA -1.697 54.126 55.803 0.034 0.000 0.811 572 Q CB 2.695 31.452 28.738 0.032 0.000 1.305 572 Q HN 0.051 nan 8.270 nan 0.000 0.447 573 P HA -0.010 nan 4.420 nan 0.000 0.275 573 P C -0.939 176.368 177.300 0.011 0.000 1.228 573 P CA -0.212 62.898 63.100 0.016 0.000 0.786 573 P CB 0.544 32.232 31.700 -0.020 0.000 0.927 574 F N 2.702 122.612 119.950 -0.066 0.000 2.467 574 F HA 0.367 4.894 4.527 0.000 0.000 0.362 574 F C 0.149 175.859 175.800 -0.150 0.000 1.090 574 F CA 0.699 58.640 58.000 -0.098 0.000 1.202 574 F CB 0.412 39.358 39.000 -0.089 0.000 1.113 574 F HN 0.257 nan 8.300 nan 0.000 0.541 575 S N 4.318 119.405 115.700 -1.022 0.000 2.592 575 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 575 S C -0.642 173.447 174.600 -0.852 0.000 1.169 575 S CA -0.324 57.399 58.200 -0.794 0.000 0.958 575 S CB 0.755 63.720 63.200 -0.392 0.000 1.095 575 S HN 1.000 nan 8.310 nan 0.000 0.471 576 T N 2.762 116.821 114.554 -0.824 0.000 2.952 576 T HA 0.859 5.209 4.350 -0.000 0.000 0.286 576 T C -2.881 171.632 174.700 -0.313 0.000 1.024 576 T CA -1.876 59.850 62.100 -0.623 0.000 1.029 576 T CB 1.128 69.484 68.868 -0.852 0.000 1.094 576 T HN 0.399 nan 8.240 nan 0.000 0.515 577 P HA 0.414 nan 4.420 nan 0.000 0.282 577 P C -0.661 176.639 177.300 0.001 0.000 1.287 577 P CA -0.810 62.262 63.100 -0.048 0.000 0.792 577 P CB 0.393 32.110 31.700 0.029 0.000 1.163 578 S N 0.004 115.727 115.700 0.039 0.000 2.465 578 S HA 0.172 4.642 4.470 -0.000 0.000 0.280 578 S C -0.228 174.464 174.600 0.152 0.000 1.232 578 S CA -0.132 58.121 58.200 0.088 0.000 1.066 578 S CB -0.989 62.263 63.200 0.087 0.000 0.929 578 S HN 0.317 nan 8.310 nan 0.000 0.494 579 C N 4.205 123.639 119.300 0.224 0.000 2.303 579 C HA 0.639 5.099 4.460 -0.000 0.000 0.326 579 C C 0.988 176.209 174.990 0.384 0.000 1.285 579 C CA -1.157 58.037 59.018 0.294 0.000 1.675 579 C CB 0.160 28.123 27.740 0.372 0.000 2.289 579 C HN 0.910 nan 8.230 nan 0.000 0.512 580 S N 2.403 118.308 115.700 0.341 0.000 2.646 580 S HA 0.912 5.382 4.470 -0.000 0.000 0.276 580 S C -0.740 174.176 174.600 0.527 0.000 1.222 580 S CA -0.368 58.051 58.200 0.366 0.000 1.014 580 S CB 1.072 64.391 63.200 0.198 0.000 0.991 580 S HN 1.022 nan 8.310 nan 0.000 0.533 581 F N -2.105 117.965 119.950 0.200 0.000 2.858 581 F HA 0.804 5.331 4.527 -0.000 0.000 0.319 581 F C -1.065 174.857 175.800 0.203 0.000 1.166 581 F CA -0.625 57.513 58.000 0.229 0.000 0.899 581 F CB 0.738 39.929 39.000 0.319 0.000 1.332 581 F HN 0.986 nan 8.300 nan 0.000 0.461 582 S N 0.081 115.877 115.700 0.161 0.000 2.587 582 S HA 0.862 5.332 4.470 -0.000 0.000 0.269 582 S C -1.910 172.743 174.600 0.089 0.000 1.154 582 S CA -0.598 57.533 58.200 -0.115 0.000 0.824 582 S CB 2.177 65.300 63.200 -0.128 0.000 1.118 582 S HN 1.982 nan 8.310 nan 0.000 0.462 583 Y N -1.360 118.872 120.300 -0.113 0.000 2.624 583 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 583 Y C -1.223 174.599 175.900 -0.130 0.000 1.155 583 Y CA -1.687 56.239 58.100 -0.290 0.000 1.046 583 Y CB 0.333 38.189 38.460 -1.008 0.000 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56.362 56.400 -0.064 0.000 0.976 587 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440