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 1p6a_1_A DATA FIRST_RESID 403 DATA SEQUENCE TPYDPLTLWT TPDPPPNCSL IQELDAKLTL CLTKNGSIVN GIVSLVGVKG DATA SEQUENCE NLLNIQSTTT TVGVHLVFDE QGRLITSTPT ALVPQAYWGY 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 0.000 174.501 174.700 -0.331 0.000 1.109 403 T CA 0.000 61.865 62.100 -0.391 0.000 1.349 403 T CB 0.000 68.439 68.868 -0.714 0.000 0.612 404 P HA 0.191 nan 4.420 nan 0.000 0.233 404 P C -0.452 176.835 177.300 -0.021 0.000 1.167 404 P CA 0.632 63.686 63.100 -0.076 0.000 0.770 404 P CB -0.158 31.561 31.700 0.031 0.000 0.837 405 Y N -2.184 118.073 120.300 -0.071 0.000 2.630 405 Y HA 0.689 5.239 4.550 0.000 0.000 0.337 405 Y C -0.571 175.243 175.900 -0.145 0.000 1.051 405 Y CA -2.350 55.697 58.100 -0.088 0.000 1.121 405 Y CB 0.454 38.876 38.460 -0.063 0.000 1.299 405 Y HN -0.372 nan 8.280 nan 0.000 0.498 406 D N 2.746 123.207 120.400 0.102 0.000 2.317 406 D HA 0.309 4.949 4.640 -0.000 0.000 0.234 406 D C -1.916 174.443 176.300 0.097 0.000 1.112 406 D CA -2.889 51.110 54.000 -0.002 0.000 0.840 406 D CB 1.549 42.306 40.800 -0.071 0.000 1.078 406 D HN 0.419 nan 8.370 nan 0.000 0.486 407 P HA -0.014 nan 4.420 nan 0.000 0.241 407 P C 1.022 178.504 177.300 0.303 0.000 1.191 407 P CA 0.394 63.487 63.100 -0.012 0.000 0.771 407 P CB 0.422 32.067 31.700 -0.092 0.000 0.929 408 L N -1.138 120.214 121.223 0.215 0.000 2.607 408 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 408 L C 0.465 177.575 176.870 0.399 0.000 1.123 408 L CA 0.473 55.455 54.840 0.236 0.000 0.890 408 L CB -0.186 41.883 42.059 0.018 0.000 1.103 408 L HN -0.145 nan 8.230 nan 0.000 0.468 409 T N 1.525 116.249 114.554 0.283 0.000 2.824 409 T HA 0.590 4.940 4.350 -0.000 0.000 0.282 409 T C -0.456 174.149 174.700 -0.158 0.000 0.993 409 T CA -0.270 61.875 62.100 0.076 0.000 0.967 409 T CB 2.243 70.986 68.868 -0.209 0.000 0.960 409 T HN -0.086 nan 8.240 nan 0.000 0.441 410 L N 4.358 125.392 121.223 -0.315 0.000 2.385 410 L HA 0.785 5.125 4.340 -0.000 0.000 0.273 410 L C -1.017 175.560 176.870 -0.488 0.000 0.990 410 L CA -0.900 53.511 54.840 -0.716 0.000 0.821 410 L CB 1.648 43.063 42.059 -1.073 0.000 1.279 410 L HN 0.742 nan 8.230 nan 0.000 0.412 411 W N 1.628 122.470 121.300 -0.762 0.000 2.961 411 W HA 0.477 5.137 4.660 -0.000 0.000 0.368 411 W C 0.004 176.479 176.519 -0.073 0.000 1.213 411 W CA -0.972 56.195 57.345 -0.297 0.000 1.173 411 W CB 0.501 29.941 29.460 -0.034 0.000 1.487 411 W HN 0.410 nan 8.180 nan 0.000 0.585 412 T N -1.362 113.374 114.554 0.304 0.000 3.145 412 T HA 0.393 4.743 4.350 -0.000 0.000 0.255 412 T C 0.558 175.122 174.700 -0.227 0.000 1.039 412 T CA 0.704 62.935 62.100 0.219 0.000 0.928 412 T CB -1.174 67.852 68.868 0.262 0.000 1.029 412 T HN 1.703 nan 8.240 nan 0.000 0.554 413 T N -0.845 113.117 114.554 -0.986 0.000 0.541 413 T HA -0.084 4.266 4.350 -0.000 0.000 0.774 413 T C -2.110 171.917 174.700 -1.120 0.000 0.992 413 T CA -0.104 61.108 62.100 -1.481 0.000 4.077 413 T CB -1.548 67.003 68.868 -0.528 0.000 2.303 413 T HN 0.151 nan 8.240 nan 0.000 0.398 414 P HA 0.033 nan 4.420 nan 0.000 0.218 414 P C 0.504 177.644 177.300 -0.267 0.000 1.149 414 P CA 1.968 64.762 63.100 -0.510 0.000 0.817 414 P CB -0.121 31.391 31.700 -0.313 0.000 0.785 415 D N -0.802 119.445 120.400 -0.255 0.000 3.010 415 D HA 0.183 4.823 4.640 -0.000 0.000 0.347 415 D C -2.148 174.048 176.300 -0.173 0.000 1.340 415 D CA -1.753 52.148 54.000 -0.166 0.000 0.858 415 D CB -0.156 40.570 40.800 -0.124 0.000 1.111 415 D HN 0.205 nan 8.370 nan 0.000 0.482 416 P HA 0.138 nan 4.420 nan 0.000 0.267 416 P C -2.320 174.895 177.300 -0.141 0.000 1.200 416 P CA -0.563 62.433 63.100 -0.174 0.000 0.772 416 P CB 0.843 32.468 31.700 -0.126 0.000 0.855 417 P HA 0.338 nan 4.420 nan 0.000 0.282 417 P C -2.674 174.573 177.300 -0.089 0.000 1.287 417 P CA -2.337 60.691 63.100 -0.119 0.000 0.792 417 P CB -1.000 30.617 31.700 -0.138 0.000 1.163 418 P HA 0.016 nan 4.420 nan 0.000 0.258 418 P C 0.063 177.337 177.300 -0.043 0.000 1.187 418 P CA 0.693 63.764 63.100 -0.048 0.000 0.767 418 P CB -0.444 31.233 31.700 -0.039 0.000 0.770 419 N N 1.227 119.907 118.700 -0.034 0.000 2.241 419 N HA 0.128 4.868 4.740 -0.000 0.000 0.238 419 N C -1.038 174.465 175.510 -0.013 0.000 1.244 419 N CA -0.145 52.893 53.050 -0.020 0.000 0.880 419 N CB -0.321 38.159 38.487 -0.011 0.000 1.179 419 N HN 0.138 nan 8.380 nan 0.000 0.513 420 C N -0.303 118.988 119.300 -0.015 0.000 2.698 420 C HA 0.663 5.123 4.460 -0.000 0.000 0.309 420 C C -0.269 174.713 174.990 -0.012 0.000 1.186 420 C CA -0.733 58.278 59.018 -0.012 0.000 1.474 420 C CB 1.605 29.340 27.740 -0.008 0.000 2.020 420 C HN 0.299 nan 8.230 nan 0.000 0.474 421 S N 2.060 117.754 115.700 -0.011 0.000 2.252 421 S HA 0.299 4.769 4.470 -0.000 0.000 0.180 421 S C 0.929 175.523 174.600 -0.011 0.000 1.534 421 S CA -0.422 57.771 58.200 -0.012 0.000 1.141 421 S CB -0.008 63.186 63.200 -0.011 0.000 1.122 421 S HN 0.595 nan 8.310 nan 0.000 0.475 422 L N 0.927 122.143 121.223 -0.012 0.000 1.982 422 L HA 0.060 4.400 4.340 -0.000 0.000 0.206 422 L C 1.786 178.645 176.870 -0.019 0.000 1.078 422 L CA 1.555 56.386 54.840 -0.014 0.000 0.749 422 L CB -0.359 41.684 42.059 -0.025 0.000 0.894 422 L HN 0.519 nan 8.230 nan 0.000 0.436 423 I N -1.684 118.872 120.570 -0.024 0.000 2.731 423 I HA -0.033 4.137 4.170 -0.000 0.000 0.260 423 I C 0.890 176.997 176.117 -0.017 0.000 1.138 423 I CA 0.238 61.524 61.300 -0.023 0.000 1.461 423 I CB 0.233 38.216 38.000 -0.028 0.000 1.128 423 I HN 0.398 nan 8.210 nan 0.000 0.438 424 Q N -0.036 119.755 119.800 -0.015 0.000 2.615 424 Q HA 0.345 4.685 4.340 -0.000 0.000 0.298 424 Q C -0.978 175.015 176.000 -0.012 0.000 1.023 424 Q CA -0.950 54.845 55.803 -0.013 0.000 0.768 424 Q CB 1.262 29.993 28.738 -0.012 0.000 1.500 424 Q HN -0.135 nan 8.270 nan 0.000 0.441 425 E N 1.546 121.739 120.200 -0.011 0.000 2.694 425 E HA -0.003 4.347 4.350 -0.000 0.000 0.250 425 E C -0.033 176.560 176.600 -0.012 0.000 0.963 425 E CA 0.632 57.025 56.400 -0.011 0.000 0.949 425 E CB -0.075 29.619 29.700 -0.010 0.000 0.911 425 E HN 0.598 nan 8.360 nan 0.000 0.500 426 L N 2.926 124.141 121.223 -0.013 0.000 3.895 426 L HA -0.262 4.078 4.340 -0.000 0.000 0.511 426 L C 0.615 177.475 176.870 -0.017 0.000 1.222 426 L CA 0.718 55.549 54.840 -0.016 0.000 0.739 426 L CB -1.181 40.867 42.059 -0.018 0.000 1.425 426 L HN 0.550 nan 8.230 nan 0.000 0.817 427 D N -0.759 119.632 120.400 -0.015 0.000 2.402 427 D HA 0.466 5.106 4.640 -0.000 0.000 0.216 427 D C 0.520 176.814 176.300 -0.010 0.000 1.128 427 D CA 0.679 54.671 54.000 -0.013 0.000 0.833 427 D CB 0.659 41.452 40.800 -0.012 0.000 0.971 427 D HN 0.439 nan 8.370 nan 0.000 0.503 428 A N 0.011 122.823 122.820 -0.013 0.000 2.574 428 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 428 A C -1.208 176.362 177.584 -0.023 0.000 1.062 428 A CA -0.986 51.044 52.037 -0.011 0.000 0.686 428 A CB 1.500 20.500 19.000 0.000 0.000 1.285 428 A HN -0.020 nan 8.150 nan 0.000 0.403 429 K N 1.111 121.491 120.400 -0.033 0.000 2.293 429 K HA 0.497 4.817 4.320 -0.000 0.000 0.267 429 K C -1.415 175.158 176.600 -0.046 0.000 1.010 429 K CA -0.512 55.748 56.287 -0.045 0.000 0.875 429 K CB 1.793 34.257 32.500 -0.060 0.000 1.106 429 K HN 0.482 nan 8.250 nan 0.000 0.450 430 L N 2.990 124.195 121.223 -0.031 0.000 2.276 430 L HA 0.309 4.649 4.340 -0.000 0.000 0.286 430 L C -0.887 175.981 176.870 -0.003 0.000 1.024 430 L CA 0.151 54.977 54.840 -0.023 0.000 0.826 430 L CB 1.460 43.516 42.059 -0.007 0.000 1.211 430 L HN 0.465 nan 8.230 nan 0.000 0.422 431 T N 6.262 120.811 114.554 -0.008 0.000 2.749 431 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 431 T C -0.792 173.969 174.700 0.102 0.000 0.970 431 T CA -0.193 61.923 62.100 0.026 0.000 0.980 431 T CB 0.977 69.840 68.868 -0.007 0.000 0.924 431 T HN 0.475 nan 8.240 nan 0.000 0.456 432 L N 3.344 124.698 121.223 0.219 0.000 2.436 432 L HA 0.739 5.079 4.340 -0.000 0.000 0.268 432 L C -1.325 175.857 176.870 0.521 0.000 0.974 432 L CA -0.491 54.565 54.840 0.360 0.000 0.826 432 L CB 1.767 44.053 42.059 0.378 0.000 1.291 432 L HN 0.856 nan 8.230 nan 0.000 0.406 433 C N 6.271 125.863 119.300 0.485 0.000 2.431 433 C HA 0.737 5.197 4.460 -0.000 0.000 0.321 433 C C -1.093 174.125 174.990 0.381 0.000 1.202 433 C CA -0.754 58.548 59.018 0.472 0.000 1.398 433 C CB 0.403 28.416 27.740 0.456 0.000 2.047 433 C HN 0.800 nan 8.230 nan 0.000 0.465 434 L N 6.126 127.558 121.223 0.348 0.000 2.333 434 L HA 0.659 4.999 4.340 -0.000 0.000 0.280 434 L C 0.260 177.288 176.870 0.263 0.000 1.004 434 L CA -0.090 54.941 54.840 0.318 0.000 0.820 434 L CB 2.171 44.537 42.059 0.511 0.000 1.247 434 L HN 0.800 nan 8.230 nan 0.000 0.416 435 T N -0.742 113.895 114.554 0.138 0.000 2.841 435 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 435 T C -0.625 174.049 174.700 -0.044 0.000 1.000 435 T CA -0.934 61.223 62.100 0.096 0.000 0.977 435 T CB 2.273 71.147 68.868 0.009 0.000 0.979 435 T HN 0.505 nan 8.240 nan 0.000 0.446 436 K N 2.103 122.417 120.400 -0.144 0.000 2.201 436 K HA 0.361 4.681 4.320 -0.000 0.000 0.278 436 K C -0.674 175.788 176.600 -0.230 0.000 1.027 436 K CA -0.582 55.496 56.287 -0.349 0.000 0.909 436 K CB 0.468 32.539 32.500 -0.715 0.000 1.062 436 K HN 0.723 nan 8.250 nan 0.000 0.465 437 N N 3.450 122.020 118.700 -0.216 0.000 2.750 437 N HA 0.240 4.980 4.740 -0.000 0.000 0.253 437 N C -0.131 175.288 175.510 -0.151 0.000 1.408 437 N CA 0.622 53.578 53.050 -0.156 0.000 0.780 437 N CB 0.865 39.274 38.487 -0.129 0.000 1.191 437 N HN 0.924 nan 8.380 nan 0.000 0.511 438 G N 1.047 109.755 108.800 -0.153 0.000 2.536 438 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 438 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 438 G C 0.663 175.476 174.900 -0.146 0.000 1.152 438 G CA 0.264 45.286 45.100 -0.130 0.000 0.970 438 G HN 0.445 nan 8.290 nan 0.000 0.549 439 S N 0.507 116.137 115.700 -0.117 0.000 2.603 439 S HA 0.387 4.857 4.470 -0.000 0.000 0.220 439 S C 0.903 175.426 174.600 -0.129 0.000 0.967 439 S CA 0.738 58.873 58.200 -0.109 0.000 0.920 439 S CB -0.122 63.034 63.200 -0.075 0.000 0.773 439 S HN 0.454 nan 8.310 nan 0.000 0.529 440 I N 1.125 121.596 120.570 -0.166 0.000 2.509 440 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 440 I C -0.839 175.084 176.117 -0.323 0.000 1.020 440 I CA -0.750 60.417 61.300 -0.222 0.000 1.088 440 I CB 2.164 40.068 38.000 -0.160 0.000 1.267 440 I HN -0.202 nan 8.210 nan 0.000 0.430 441 V N 5.880 125.472 119.914 -0.537 0.000 2.394 441 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 441 V C -0.050 175.715 176.094 -0.548 0.000 1.031 441 V CA -0.720 61.230 62.300 -0.584 0.000 0.881 441 V CB 1.514 32.809 31.823 -0.880 0.000 0.982 441 V HN 0.617 nan 8.190 nan 0.000 0.451 442 N N 3.928 122.430 118.700 -0.331 0.000 2.419 442 N HA 0.473 5.213 4.740 -0.000 0.000 0.264 442 N C 0.099 175.427 175.510 -0.303 0.000 1.031 442 N CA 0.088 52.969 53.050 -0.281 0.000 0.951 442 N CB 2.094 40.490 38.487 -0.151 0.000 1.101 442 N HN 0.843 nan 8.380 nan 0.000 0.488 443 G N 1.291 109.756 108.800 -0.559 0.000 2.481 443 G HA2 0.754 4.714 3.960 -0.000 0.000 0.315 443 G HA3 0.754 4.714 3.960 -0.000 0.000 0.315 443 G C -0.641 174.132 174.900 -0.211 0.000 1.231 443 G CA -0.474 44.276 45.100 -0.583 0.000 0.968 443 G HN 0.454 nan 8.290 nan 0.000 0.482 444 I N 0.977 121.689 120.570 0.236 0.000 2.499 444 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 444 I C -0.756 175.623 176.117 0.436 0.000 1.048 444 I CA -1.061 60.451 61.300 0.353 0.000 1.062 444 I CB 2.175 40.307 38.000 0.220 0.000 1.238 444 I HN 0.318 nan 8.210 nan 0.000 0.426 445 V N 4.886 125.033 119.914 0.389 0.000 2.914 445 V HA 0.779 4.899 4.120 -0.000 0.000 0.314 445 V C -0.877 175.287 176.094 0.117 0.000 1.084 445 V CA -0.108 62.284 62.300 0.153 0.000 0.963 445 V CB 2.380 34.049 31.823 -0.256 0.000 1.025 445 V HN 0.784 nan 8.190 nan 0.000 0.432 446 S N 4.654 120.363 115.700 0.015 0.000 2.566 446 S HA 0.735 5.205 4.470 -0.000 0.000 0.273 446 S C -1.958 172.539 174.600 -0.172 0.000 1.157 446 S CA -0.460 57.691 58.200 -0.082 0.000 0.938 446 S CB 1.488 64.656 63.200 -0.053 0.000 1.087 446 S HN 0.994 nan 8.310 nan 0.000 0.474 447 L N 5.098 126.109 121.223 -0.354 0.000 2.410 447 L HA 0.933 5.273 4.340 -0.000 0.000 0.270 447 L C -1.357 175.343 176.870 -0.282 0.000 0.983 447 L CA -0.496 54.170 54.840 -0.290 0.000 0.822 447 L CB 1.793 43.642 42.059 -0.349 0.000 1.285 447 L HN 0.575 nan 8.230 nan 0.000 0.409 448 V N 4.079 123.912 119.914 -0.135 0.000 2.808 448 V HA 0.881 5.001 4.120 -0.000 0.000 0.308 448 V C -0.034 176.055 176.094 -0.009 0.000 1.099 448 V CA 0.121 62.352 62.300 -0.116 0.000 0.920 448 V CB 2.021 33.758 31.823 -0.143 0.000 1.014 448 V HN 0.957 nan 8.190 nan 0.000 0.425 449 G N 3.036 111.864 108.800 0.047 0.000 2.444 449 G HA2 0.506 4.466 3.960 -0.000 0.000 0.268 449 G HA3 0.506 4.466 3.960 -0.000 0.000 0.268 449 G C 0.435 175.338 174.900 0.004 0.000 1.203 449 G CA 0.258 45.390 45.100 0.053 0.000 0.835 449 G HN 1.726 nan 8.290 nan 0.000 0.543 450 V N -1.887 118.025 119.914 -0.003 0.000 3.382 450 V HA 0.568 4.688 4.120 -0.000 0.000 0.296 450 V C 0.094 176.181 176.094 -0.011 0.000 1.529 450 V CA 0.098 62.390 62.300 -0.015 0.000 1.048 450 V CB -0.471 31.337 31.823 -0.025 0.000 0.878 450 V HN 0.625 nan 8.190 nan 0.000 0.442 451 K N -0.083 120.314 120.400 -0.005 0.000 2.587 451 K HA 0.566 4.886 4.320 -0.000 0.000 0.276 451 K C 0.263 176.861 176.600 -0.003 0.000 0.956 451 K CA 0.192 56.475 56.287 -0.006 0.000 0.857 451 K CB 1.815 34.309 32.500 -0.010 0.000 1.431 451 K HN 0.970 nan 8.250 nan 0.000 0.420 452 G N 2.312 111.109 108.800 -0.003 0.000 2.569 452 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.259 452 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.259 452 G C 0.280 175.180 174.900 0.001 0.000 1.263 452 G CA 0.243 45.341 45.100 -0.003 0.000 0.928 452 G HN 0.731 nan 8.290 nan 0.000 0.572 453 N N 0.062 118.760 118.700 -0.003 0.000 2.430 453 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 453 N C 2.176 177.690 175.510 0.007 0.000 1.032 453 N CA 1.232 54.282 53.050 -0.000 0.000 0.893 453 N CB -0.196 38.285 38.487 -0.010 0.000 0.957 453 N HN 0.499 nan 8.380 nan 0.000 0.442 454 L N 0.333 121.560 121.223 0.007 0.000 2.622 454 L HA 0.054 4.394 4.340 -0.000 0.000 0.233 454 L C 1.558 178.472 176.870 0.073 0.000 1.156 454 L CA 0.250 55.110 54.840 0.034 0.000 0.866 454 L CB -0.066 42.007 42.059 0.022 0.000 0.980 454 L HN 0.101 nan 8.230 nan 0.000 0.448 455 L N -1.191 120.058 121.223 0.043 0.000 2.638 455 L HA 0.157 4.497 4.340 -0.000 0.000 0.232 455 L C 0.294 177.186 176.870 0.037 0.000 1.099 455 L CA 0.158 55.018 54.840 0.034 0.000 0.883 455 L CB 0.343 42.411 42.059 0.014 0.000 1.136 455 L HN 0.196 nan 8.230 nan 0.000 0.492 456 N N 0.368 119.093 118.700 0.041 0.000 2.722 456 N HA 0.251 4.991 4.740 -0.000 0.000 0.242 456 N C -0.604 174.935 175.510 0.047 0.000 1.398 456 N CA -0.322 52.753 53.050 0.041 0.000 0.755 456 N CB 0.524 39.026 38.487 0.025 0.000 1.268 456 N HN -0.016 nan 8.380 nan 0.000 0.522 457 I N 1.907 122.521 120.570 0.074 0.000 3.148 457 I HA -0.191 3.979 4.170 -0.000 0.000 0.317 457 I C 0.714 176.861 176.117 0.050 0.000 1.237 457 I CA 0.572 61.917 61.300 0.076 0.000 1.423 457 I CB 0.225 38.306 38.000 0.135 0.000 1.352 457 I HN 0.322 nan 8.210 nan 0.000 0.526 458 Q N 5.129 124.945 119.800 0.027 0.000 2.395 458 Q HA 0.004 4.344 4.340 -0.000 0.000 0.271 458 Q C 1.517 177.529 176.000 0.020 0.000 1.026 458 Q CA 0.316 56.129 55.803 0.016 0.000 0.900 458 Q CB 0.717 29.457 28.738 0.003 0.000 1.266 458 Q HN 0.845 nan 8.270 nan 0.000 0.430 459 S N 0.951 116.660 115.700 0.015 0.000 2.370 459 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 459 S C 1.604 176.206 174.600 0.004 0.000 1.033 459 S CA 1.954 60.160 58.200 0.010 0.000 1.011 459 S CB -0.563 62.640 63.200 0.005 0.000 0.852 459 S HN 0.773 nan 8.310 nan 0.000 0.457 460 T N 0.260 114.814 114.554 0.001 0.000 3.118 460 T HA 0.102 4.452 4.350 -0.000 0.000 0.260 460 T C 0.891 175.588 174.700 -0.004 0.000 1.139 460 T CA 0.572 62.669 62.100 -0.004 0.000 1.085 460 T CB -1.146 67.719 68.868 -0.006 0.000 0.934 460 T HN 0.667 nan 8.240 nan 0.000 0.518 461 T N 0.565 115.119 114.554 -0.000 0.000 2.907 461 T HA 0.451 4.801 4.350 -0.000 0.000 0.298 461 T C 1.108 175.815 174.700 0.011 0.000 1.017 461 T CA 0.060 62.157 62.100 -0.004 0.000 1.118 461 T CB 1.490 70.349 68.868 -0.016 0.000 0.948 461 T HN 0.348 nan 8.240 nan 0.000 0.531 462 T N -1.288 113.271 114.554 0.008 0.000 2.969 462 T HA 0.302 4.652 4.350 -0.000 0.000 0.258 462 T C 0.372 175.097 174.700 0.042 0.000 0.962 462 T CA -0.156 61.959 62.100 0.026 0.000 0.903 462 T CB 0.267 69.141 68.868 0.011 0.000 1.177 462 T HN 0.706 nan 8.240 nan 0.000 0.511 463 T N 1.339 115.900 114.554 0.011 0.000 2.916 463 T HA 0.690 5.040 4.350 -0.000 0.000 0.305 463 T C -1.500 173.166 174.700 -0.057 0.000 1.119 463 T CA -0.583 61.524 62.100 0.012 0.000 1.008 463 T CB 2.507 71.377 68.868 0.003 0.000 1.129 463 T HN 0.049 nan 8.240 nan 0.000 0.480 464 V N 1.696 121.569 119.914 -0.069 0.000 2.525 464 V HA 0.874 4.994 4.120 -0.000 0.000 0.299 464 V C 0.269 176.384 176.094 0.036 0.000 1.034 464 V CA -0.353 61.820 62.300 -0.211 0.000 0.863 464 V CB 1.703 33.003 31.823 -0.871 0.000 0.999 464 V HN 1.165 nan 8.190 nan 0.000 0.423 465 G N 2.907 111.709 108.800 0.003 0.000 2.672 465 G HA2 0.837 4.797 3.960 -0.000 0.000 0.292 465 G HA3 0.837 4.797 3.960 -0.000 0.000 0.292 465 G C -1.282 173.605 174.900 -0.022 0.000 1.375 465 G CA -0.460 44.651 45.100 0.018 0.000 0.890 465 G HN 1.118 nan 8.290 nan 0.000 0.476 466 V N -2.008 117.869 119.914 -0.062 0.000 3.007 466 V HA 0.837 4.957 4.120 -0.000 0.000 0.311 466 V C -1.068 174.883 176.094 -0.239 0.000 1.120 466 V CA -1.234 61.040 62.300 -0.043 0.000 0.980 466 V CB 1.462 33.365 31.823 0.133 0.000 1.033 466 V HN 0.879 nan 8.190 nan 0.000 0.429 467 H N 2.338 121.430 119.070 0.036 0.000 2.731 467 H HA 0.885 5.441 4.556 0.000 0.000 0.368 467 H C -0.963 174.341 175.328 -0.040 0.000 1.168 467 H CA -0.762 55.277 56.048 -0.015 0.000 1.181 467 H CB 2.133 31.864 29.762 -0.052 0.000 1.743 467 H HN 0.726 nan 8.280 nan 0.000 0.547 468 L N 2.249 123.514 121.223 0.069 0.000 2.504 468 L HA 0.372 4.712 4.340 -0.000 0.000 0.265 468 L C -1.193 175.568 176.870 -0.182 0.000 0.975 468 L CA -0.718 54.035 54.840 -0.146 0.000 0.864 468 L CB 1.653 43.659 42.059 -0.088 0.000 1.212 468 L HN 0.297 nan 8.230 nan 0.000 0.416 469 V N 2.994 122.723 119.914 -0.308 0.000 2.472 469 V HA 0.524 4.644 4.120 -0.000 0.000 0.290 469 V C -0.467 175.414 176.094 -0.354 0.000 1.037 469 V CA -0.331 61.877 62.300 -0.154 0.000 0.908 469 V CB 1.655 33.428 31.823 -0.083 0.000 0.985 469 V HN 0.328 nan 8.190 nan 0.000 0.454 470 F N 2.027 122.034 119.950 0.094 0.000 2.546 470 F HA 0.536 5.063 4.527 -0.000 0.000 0.320 470 F C 0.376 176.279 175.800 0.171 0.000 1.076 470 F CA -1.305 56.778 58.000 0.139 0.000 0.928 470 F CB 1.282 40.404 39.000 0.203 0.000 1.189 470 F HN 0.668 nan 8.300 nan 0.000 0.465 471 D N -0.313 120.275 120.400 0.313 0.000 2.398 471 D HA 0.064 4.704 4.640 -0.000 0.000 0.264 471 D C 0.827 177.319 176.300 0.319 0.000 1.263 471 D CA -0.339 53.798 54.000 0.228 0.000 1.037 471 D CB 0.112 41.002 40.800 0.150 0.000 1.101 471 D HN 0.758 nan 8.370 nan 0.000 0.551 472 E N -1.727 118.608 120.200 0.225 0.000 2.472 472 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 472 E C 0.870 177.660 176.600 0.316 0.000 1.046 472 E CA 0.615 57.180 56.400 0.274 0.000 0.871 472 E CB -0.293 29.494 29.700 0.145 0.000 0.806 472 E HN 0.258 nan 8.360 nan 0.000 0.533 473 Q N -0.048 119.902 119.800 0.250 0.000 2.194 473 Q HA 0.150 4.490 4.340 -0.000 0.000 0.214 473 Q C 0.789 176.895 176.000 0.176 0.000 0.838 473 Q CA 0.518 56.433 55.803 0.187 0.000 0.972 473 Q CB 1.364 30.189 28.738 0.144 0.000 1.131 473 Q HN 0.497 nan 8.270 nan 0.000 0.498 474 G N 1.900 110.837 108.800 0.229 0.000 2.147 474 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 474 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 474 G C -0.058 175.050 174.900 0.346 0.000 1.005 474 G CA -0.019 45.186 45.100 0.175 0.000 0.713 474 G HN 0.200 nan 8.290 nan 0.000 0.515 475 R N -0.552 120.161 120.500 0.355 0.000 2.294 475 R HA 0.530 4.870 4.340 -0.000 0.000 0.319 475 R C 0.344 176.820 176.300 0.293 0.000 0.984 475 R CA -1.013 55.276 56.100 0.315 0.000 0.861 475 R CB 1.581 31.985 30.300 0.172 0.000 1.104 475 R HN 0.213 nan 8.270 nan 0.000 0.451 476 L N 4.014 125.363 121.223 0.209 0.000 2.514 476 L HA 0.101 4.441 4.340 -0.000 0.000 0.280 476 L C -0.427 176.351 176.870 -0.154 0.000 1.223 476 L CA 0.787 55.469 54.840 -0.265 0.000 0.864 476 L CB 0.320 42.101 42.059 -0.464 0.000 1.118 476 L HN 0.511 nan 8.230 nan 0.000 0.494 477 I N 4.093 124.528 120.570 -0.224 0.000 2.328 477 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 477 I C 0.339 176.370 176.117 -0.143 0.000 1.012 477 I CA -0.415 60.813 61.300 -0.120 0.000 1.195 477 I CB 1.136 39.086 38.000 -0.083 0.000 1.350 477 I HN 0.697 nan 8.210 nan 0.000 0.464 478 T N 1.756 116.253 114.554 -0.095 0.000 4.058 478 T HA 0.349 4.699 4.350 -0.000 0.000 0.252 478 T C 0.182 174.845 174.700 -0.061 0.000 1.264 478 T CA -0.546 61.503 62.100 -0.084 0.000 1.094 478 T CB -0.672 68.166 68.868 -0.050 0.000 1.316 478 T HN 0.631 nan 8.240 nan 0.000 0.872 479 S N -0.175 115.483 115.700 -0.069 0.000 2.596 479 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 479 S C -0.368 174.196 174.600 -0.059 0.000 1.155 479 S CA -1.023 57.146 58.200 -0.052 0.000 0.827 479 S CB 0.797 63.972 63.200 -0.041 0.000 1.130 479 S HN 0.291 nan 8.310 nan 0.000 0.467 480 T N 3.705 118.230 114.554 -0.049 0.000 2.923 480 T HA 0.190 4.540 4.350 -0.000 0.000 0.304 480 T C -1.408 173.249 174.700 -0.072 0.000 1.044 480 T CA 0.053 62.121 62.100 -0.053 0.000 1.141 480 T CB -0.044 68.796 68.868 -0.047 0.000 1.023 480 T HN 0.645 nan 8.240 nan 0.000 0.533 481 P HA 0.114 nan 4.420 nan 0.000 0.261 481 P C -0.062 177.225 177.300 -0.023 0.000 1.352 481 P CA -0.201 62.852 63.100 -0.078 0.000 0.891 481 P CB 0.039 31.622 31.700 -0.195 0.000 1.383 482 T N 1.217 115.736 114.554 -0.058 0.000 2.829 482 T HA 0.195 4.545 4.350 -0.000 0.000 0.293 482 T C 1.643 176.313 174.700 -0.049 0.000 0.970 482 T CA 0.464 62.517 62.100 -0.078 0.000 1.168 482 T CB 1.024 69.792 68.868 -0.166 0.000 0.911 482 T HN 0.059 nan 8.240 nan 0.000 0.535 483 A N 4.990 127.796 122.820 -0.022 0.000 1.877 483 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 483 A C 1.126 178.687 177.584 -0.038 0.000 1.186 483 A CA 0.916 52.947 52.037 -0.011 0.000 0.620 483 A CB -0.562 18.447 19.000 0.015 0.000 0.822 483 A HN 0.783 nan 8.150 nan 0.000 0.443 484 L N 1.600 122.776 121.223 -0.078 0.000 2.513 484 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 484 L C 0.567 177.406 176.870 -0.052 0.000 1.187 484 L CA -0.632 54.166 54.840 -0.070 0.000 0.895 484 L CB 0.404 42.390 42.059 -0.121 0.000 1.147 484 L HN 0.379 nan 8.230 nan 0.000 0.483 485 V N 2.696 122.598 119.914 -0.021 0.000 3.237 485 V HA 0.138 4.258 4.120 -0.000 0.000 0.305 485 V C -1.172 174.922 176.094 0.000 0.000 1.096 485 V CA -1.044 61.250 62.300 -0.011 0.000 1.130 485 V CB 0.115 31.938 31.823 -0.000 0.000 1.048 485 V HN 0.669 nan 8.190 nan 0.000 0.484 486 P HA -0.222 nan 4.420 nan 0.000 0.216 486 P C 1.366 178.692 177.300 0.043 0.000 1.150 486 P CA 1.890 64.997 63.100 0.012 0.000 0.837 486 P CB 0.033 31.736 31.700 0.005 0.000 0.786 487 Q N -0.072 119.763 119.800 0.057 0.000 2.451 487 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 487 Q C 0.778 176.886 176.000 0.179 0.000 0.947 487 Q CA 0.197 56.060 55.803 0.100 0.000 0.937 487 Q CB -0.755 28.035 28.738 0.088 0.000 1.025 487 Q HN 0.052 nan 8.270 nan 0.000 0.511 488 A N 1.619 124.525 122.820 0.144 0.000 2.540 488 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 488 A C -0.829 176.959 177.584 0.341 0.000 1.061 488 A CA -0.277 51.877 52.037 0.195 0.000 0.758 488 A CB -0.179 18.884 19.000 0.105 0.000 0.991 488 A HN 0.264 nan 8.150 nan 0.000 0.502 489 Y N 1.710 122.058 120.300 0.081 0.000 2.465 489 Y HA 0.334 4.884 4.550 -0.000 0.000 0.331 489 Y C 0.252 176.299 175.900 0.244 0.000 1.102 489 Y CA -0.267 57.899 58.100 0.110 0.000 1.358 489 Y CB 0.454 38.940 38.460 0.044 0.000 1.213 489 Y HN 0.661 nan 8.280 nan 0.000 0.525 490 W N 4.152 125.506 121.300 0.089 0.000 3.775 490 W HA 0.493 5.153 4.660 -0.000 0.000 0.315 490 W C -0.774 175.733 176.519 -0.020 0.000 1.169 490 W CA -0.436 56.951 57.345 0.069 0.000 1.266 490 W CB 1.722 31.210 29.460 0.048 0.000 1.269 490 W HN 0.710 nan 8.180 nan 0.000 0.471 491 G N 2.895 111.288 108.800 -0.678 0.000 2.336 491 G HA2 0.189 4.149 3.960 -0.000 0.000 0.286 491 G HA3 0.189 4.149 3.960 -0.000 0.000 0.286 491 G C -1.867 172.657 174.900 -0.627 0.000 1.269 491 G CA -1.059 43.608 45.100 -0.722 0.000 0.873 491 G HN 0.424 nan 8.290 nan 0.000 0.494 492 Y N 0.664 120.709 120.300 -0.426 0.000 2.550 492 Y HA 0.343 4.893 4.550 -0.000 0.000 0.343 492 Y C 1.526 177.276 175.900 -0.250 0.000 1.245 492 Y CA 0.232 58.104 58.100 -0.379 0.000 1.462 492 Y CB 0.550 38.731 38.460 -0.465 0.000 1.340 492 Y HN 0.546 nan 8.280 nan 0.000 0.604 493 R N 2.649 123.046 120.500 -0.171 0.000 2.390 493 R HA 0.177 4.517 4.340 -0.000 0.000 0.291 493 R C -1.012 175.293 176.300 0.009 0.000 1.070 493 R CA -0.357 55.560 56.100 -0.306 0.000 1.014 493 R CB 0.573 30.259 30.300 -1.024 0.000 1.007 493 R HN 0.821 nan 8.270 nan 0.000 0.466 494 Q N 3.823 123.717 119.800 0.156 0.000 2.483 494 Q HA 0.287 4.627 4.340 -0.000 0.000 0.245 494 Q C -0.341 175.775 176.000 0.193 0.000 0.902 494 Q CA 0.225 56.126 55.803 0.163 0.000 0.767 494 Q CB 1.413 30.261 28.738 0.183 0.000 1.341 494 Q HN 1.052 nan 8.270 nan 0.000 0.453 495 G N 2.489 111.379 108.800 0.151 0.000 2.550 495 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.277 495 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.277 495 G C 0.151 175.232 174.900 0.301 0.000 1.190 495 G CA 0.192 45.394 45.100 0.170 0.000 0.971 495 G HN 0.569 nan 8.290 nan 0.000 0.559 496 Q N 0.607 120.568 119.800 0.268 0.000 2.222 496 Q HA 0.465 4.805 4.340 -0.000 0.000 0.206 496 Q C 1.012 177.163 176.000 0.251 0.000 0.877 496 Q CA 0.914 56.891 55.803 0.290 0.000 0.958 496 Q CB 0.676 29.499 28.738 0.141 0.000 1.075 496 Q HN 0.591 nan 8.270 nan 0.000 0.483 497 S N -0.595 115.314 115.700 0.349 0.000 2.900 497 S HA 0.712 5.182 4.470 -0.000 0.000 0.320 497 S C -0.832 174.039 174.600 0.450 0.000 1.130 497 S CA -0.529 57.863 58.200 0.319 0.000 0.863 497 S CB 1.219 64.566 63.200 0.246 0.000 1.295 497 S HN 0.038 nan 8.310 nan 0.000 0.596 498 V N 0.273 120.371 119.914 0.308 0.000 2.919 498 V HA 0.843 4.963 4.120 -0.000 0.000 0.316 498 V C 0.195 176.328 176.094 0.065 0.000 1.077 498 V CA -0.724 61.708 62.300 0.220 0.000 0.977 498 V CB 1.163 33.063 31.823 0.129 0.000 1.039 498 V HN 0.806 nan 8.190 nan 0.000 0.441 499 S N 1.135 116.848 115.700 0.021 0.000 2.617 499 S HA 0.336 4.806 4.470 -0.000 0.000 0.269 499 S C 1.185 175.729 174.600 -0.095 0.000 1.292 499 S CA 0.282 58.469 58.200 -0.022 0.000 1.010 499 S CB 1.219 64.353 63.200 -0.109 0.000 0.944 499 S HN 1.406 nan 8.310 nan 0.000 0.536 500 T N 0.724 115.235 114.554 -0.072 0.000 3.107 500 T HA 0.199 4.549 4.350 -0.000 0.000 0.249 500 T C 0.446 175.103 174.700 -0.073 0.000 1.096 500 T CA -0.195 61.852 62.100 -0.089 0.000 1.012 500 T CB -0.804 68.027 68.868 -0.062 0.000 0.977 500 T HN 0.634 nan 8.240 nan 0.000 0.527 501 N N 3.116 121.771 118.700 -0.075 0.000 2.492 501 N HA 0.186 4.926 4.740 -0.000 0.000 0.260 501 N C 0.208 175.685 175.510 -0.055 0.000 1.215 501 N CA 0.007 53.033 53.050 -0.040 0.000 0.923 501 N CB 0.706 39.162 38.487 -0.052 0.000 1.092 501 N HN 0.445 nan 8.380 nan 0.000 0.448 502 T N -1.628 112.922 114.554 -0.007 0.000 2.918 502 T HA 0.148 4.498 4.350 -0.000 0.000 0.302 502 T C 0.380 175.082 174.700 0.003 0.000 1.045 502 T CA -0.904 61.181 62.100 -0.024 0.000 1.114 502 T CB 0.691 69.569 68.868 0.017 0.000 0.965 502 T HN 0.067 nan 8.240 nan 0.000 0.540 503 V N 4.298 124.133 119.914 -0.131 0.000 2.446 503 V HA 0.195 4.315 4.120 -0.000 0.000 0.276 503 V C 1.764 177.925 176.094 0.112 0.000 1.030 503 V CA 0.456 62.669 62.300 -0.145 0.000 1.033 503 V CB 0.203 31.797 31.823 -0.382 0.000 0.993 503 V HN 1.226 nan 8.190 nan 0.000 0.477 504 T N -0.114 114.599 114.554 0.264 0.000 3.040 504 T HA 0.036 4.386 4.350 -0.000 0.000 0.250 504 T C 0.798 175.619 174.700 0.202 0.000 1.058 504 T CA 0.250 62.468 62.100 0.197 0.000 0.988 504 T CB -0.180 68.792 68.868 0.174 0.000 0.993 504 T HN 0.663 nan 8.240 nan 0.000 0.519 505 N N 0.663 119.534 118.700 0.284 0.000 2.497 505 N HA 0.265 5.005 4.740 -0.000 0.000 0.284 505 N C 1.416 177.131 175.510 0.341 0.000 1.459 505 N CA -0.127 53.084 53.050 0.268 0.000 0.899 505 N CB -0.114 38.543 38.487 0.283 0.000 1.316 505 N HN 0.292 nan 8.380 nan 0.000 0.500 506 G N 0.867 109.818 108.800 0.252 0.000 2.450 506 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 506 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 506 G C 1.275 176.280 174.900 0.176 0.000 1.130 506 G CA 0.446 45.688 45.100 0.237 0.000 0.760 506 G HN 0.365 nan 8.290 nan 0.000 0.557 507 L N 0.943 122.200 121.223 0.056 0.000 2.450 507 L HA 0.021 4.361 4.340 -0.000 0.000 0.224 507 L C 2.895 179.723 176.870 -0.070 0.000 1.149 507 L CA 0.525 55.307 54.840 -0.097 0.000 0.816 507 L CB -0.366 41.658 42.059 -0.059 0.000 0.932 507 L HN 0.330 nan 8.230 nan 0.000 0.449 508 G N -0.690 108.112 108.800 0.003 0.000 2.572 508 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 508 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 508 G C 1.041 175.742 174.900 -0.333 0.000 1.133 508 G CA 0.125 45.108 45.100 -0.196 0.000 0.791 508 G HN 0.320 nan 8.290 nan 0.000 0.538 509 F N -0.103 119.820 119.950 -0.045 0.000 2.678 509 F HA 0.477 5.004 4.527 -0.000 0.000 0.305 509 F C 1.009 176.815 175.800 0.011 0.000 1.090 509 F CA -0.439 57.571 58.000 0.017 0.000 1.272 509 F CB 0.231 39.253 39.000 0.037 0.000 1.060 509 F HN -0.092 nan 8.300 nan 0.000 0.576 510 M N 1.438 121.018 119.600 -0.034 0.000 2.274 510 M HA 0.306 4.786 4.480 -0.000 0.000 0.344 510 M C -2.516 173.725 176.300 -0.098 0.000 1.161 510 M CA -2.542 52.581 55.300 -0.294 0.000 1.126 510 M CB 0.126 32.169 32.600 -0.929 0.000 1.522 510 M HN -0.282 nan 8.290 nan 0.000 0.461 511 P HA 0.040 nan 4.420 nan 0.000 0.271 511 P C -0.158 177.278 177.300 0.226 0.000 1.226 511 P CA -0.168 62.910 63.100 -0.036 0.000 0.765 511 P CB 0.168 31.721 31.700 -0.245 0.000 0.835 512 N N 3.355 122.189 118.700 0.224 0.000 2.374 512 N HA -0.069 4.671 4.740 -0.000 0.000 0.269 512 N C 1.151 176.734 175.510 0.120 0.000 1.310 512 N CA 0.327 53.443 53.050 0.111 0.000 0.877 512 N CB 0.732 39.191 38.487 -0.047 0.000 1.096 512 N HN 0.133 nan 8.380 nan 0.000 0.484 513 V N 1.502 121.520 119.914 0.174 0.000 3.217 513 V HA -0.040 4.080 4.120 -0.000 0.000 0.264 513 V C 1.863 177.972 176.094 0.025 0.000 1.135 513 V CA 0.992 63.367 62.300 0.126 0.000 1.142 513 V CB -0.266 31.620 31.823 0.104 0.000 0.754 513 V HN 0.479 nan 8.190 nan 0.000 0.484 514 S N 1.125 116.808 115.700 -0.029 0.000 2.377 514 S HA 0.184 4.654 4.470 -0.000 0.000 0.223 514 S C 2.244 176.755 174.600 -0.148 0.000 1.030 514 S CA 1.323 59.484 58.200 -0.064 0.000 0.970 514 S CB -0.245 62.919 63.200 -0.060 0.000 0.830 514 S HN 0.820 nan 8.310 nan 0.000 0.473 515 A N 0.491 123.120 122.820 -0.317 0.000 1.929 515 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 515 A C 0.169 177.370 177.584 -0.639 0.000 1.176 515 A CA 0.927 52.589 52.037 -0.625 0.000 0.628 515 A CB -0.332 18.000 19.000 -1.114 0.000 0.816 515 A HN 0.530 nan 8.150 nan 0.000 0.444 516 Y N -0.574 119.769 120.300 0.071 0.000 2.748 516 Y HA 0.421 4.971 4.550 -0.000 0.000 0.359 516 Y C -2.886 173.061 175.900 0.078 0.000 1.030 516 Y CA -3.904 54.259 58.100 0.104 0.000 1.169 516 Y CB -0.134 38.430 38.460 0.172 0.000 1.127 516 Y HN 0.068 nan 8.280 nan 0.000 0.644 517 P HA 0.128 nan 4.420 nan 0.000 0.269 517 P C 0.790 178.138 177.300 0.080 0.000 1.209 517 P CA -0.077 63.068 63.100 0.076 0.000 0.776 517 P CB 0.960 32.685 31.700 0.042 0.000 0.876 518 R N 3.459 123.983 120.500 0.041 0.000 2.117 518 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 518 R C -0.827 175.484 176.300 0.018 0.000 1.143 518 R CA 1.870 57.982 56.100 0.021 0.000 0.968 518 R CB -1.835 28.454 30.300 -0.019 0.000 0.863 518 R HN 0.559 nan 8.270 nan 0.000 0.444 519 P HA 0.109 nan 4.420 nan 0.000 0.257 519 P C -0.540 176.771 177.300 0.019 0.000 1.281 519 P CA 0.524 63.629 63.100 0.010 0.000 0.826 519 P CB 0.256 31.958 31.700 0.003 0.000 1.237 520 N N -0.294 118.430 118.700 0.039 0.000 2.251 520 N HA 0.157 4.897 4.740 -0.000 0.000 0.217 520 N C 1.424 176.965 175.510 0.052 0.000 1.124 520 N CA 0.023 53.103 53.050 0.051 0.000 0.843 520 N CB -0.460 38.072 38.487 0.075 0.000 1.024 520 N HN -0.044 nan 8.380 nan 0.000 0.501 521 A N -0.177 122.662 122.820 0.031 0.000 2.042 521 A HA -0.154 4.166 4.320 -0.000 0.000 0.222 521 A C 2.099 179.671 177.584 -0.019 0.000 1.167 521 A CA 1.631 53.669 52.037 0.002 0.000 0.649 521 A CB -0.380 18.609 19.000 -0.017 0.000 0.809 521 A HN 0.244 nan 8.150 nan 0.000 0.457 522 S N -0.257 115.438 115.700 -0.008 0.000 2.558 522 S HA 0.058 4.528 4.470 -0.000 0.000 0.217 522 S C 0.312 174.911 174.600 -0.002 0.000 0.975 522 S CA -0.148 58.043 58.200 -0.015 0.000 0.912 522 S CB -0.016 63.177 63.200 -0.012 0.000 0.776 522 S HN 0.538 nan 8.310 nan 0.000 0.526 523 E N 1.370 121.582 120.200 0.019 0.000 2.344 523 E HA 0.269 4.619 4.350 -0.000 0.000 0.270 523 E C 1.077 177.701 176.600 0.039 0.000 1.021 523 E CA -0.081 56.341 56.400 0.036 0.000 0.887 523 E CB 0.916 30.653 29.700 0.062 0.000 0.997 523 E HN 0.203 nan 8.360 nan 0.000 0.429 524 A N 4.572 127.412 122.820 0.034 0.000 1.917 524 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 524 A C 1.978 179.604 177.584 0.071 0.000 1.182 524 A CA 2.066 54.122 52.037 0.031 0.000 0.633 524 A CB -0.321 18.698 19.000 0.030 0.000 0.819 524 A HN 0.628 nan 8.150 nan 0.000 0.448 525 K N -0.187 120.284 120.400 0.119 0.000 2.211 525 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 525 K C 1.192 177.997 176.600 0.341 0.000 1.047 525 K CA 1.470 57.885 56.287 0.213 0.000 0.935 525 K CB -0.160 32.459 32.500 0.198 0.000 0.728 525 K HN 0.398 nan 8.250 nan 0.000 0.452 526 S N 0.638 116.491 115.700 0.256 0.000 2.710 526 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 526 S C -0.540 173.993 174.600 -0.112 0.000 0.948 526 S CA 0.037 58.389 58.200 0.253 0.000 0.949 526 S CB 0.152 63.478 63.200 0.210 0.000 0.778 526 S HN 0.325 nan 8.310 nan 0.000 0.498 527 Q N 0.498 120.229 119.800 -0.115 0.000 2.397 527 Q HA 0.581 4.921 4.340 -0.000 0.000 0.275 527 Q C -1.070 174.825 176.000 -0.175 0.000 1.090 527 Q CA -0.265 55.352 55.803 -0.311 0.000 0.809 527 Q CB 2.426 31.042 28.738 -0.204 0.000 1.362 527 Q HN 0.215 nan 8.270 nan 0.000 0.431 528 M N 2.579 122.024 119.600 -0.258 0.000 2.053 528 M HA 0.440 4.920 4.480 -0.000 0.000 0.297 528 M C -1.864 174.380 176.300 -0.093 0.000 0.921 528 M CA -0.684 54.587 55.300 -0.050 0.000 0.918 528 M CB 1.132 33.797 32.600 0.109 0.000 1.499 528 M HN 0.421 nan 8.290 nan 0.000 0.422 529 V N 3.384 123.267 119.914 -0.053 0.000 2.435 529 V HA 0.808 4.928 4.120 -0.000 0.000 0.290 529 V C -0.205 175.881 176.094 -0.013 0.000 1.030 529 V CA -0.509 61.754 62.300 -0.062 0.000 0.881 529 V CB 1.488 33.273 31.823 -0.064 0.000 0.983 529 V HN 0.918 nan 8.190 nan 0.000 0.445 530 S N 4.064 119.755 115.700 -0.015 0.000 2.651 530 S HA 0.837 5.307 4.470 -0.000 0.000 0.279 530 S C -1.219 173.378 174.600 -0.005 0.000 1.148 530 S CA -0.844 57.366 58.200 0.016 0.000 0.837 530 S CB 2.015 65.251 63.200 0.059 0.000 1.138 530 S HN 0.665 nan 8.310 nan 0.000 0.478 531 L N 1.419 122.637 121.223 -0.009 0.000 2.295 531 L HA 0.816 5.156 4.340 -0.000 0.000 0.285 531 L C 0.007 176.804 176.870 -0.122 0.000 1.035 531 L CA 0.554 55.345 54.840 -0.082 0.000 0.806 531 L CB 1.599 43.603 42.059 -0.091 0.000 1.214 531 L HN 1.065 nan 8.230 nan 0.000 0.426 532 T N 2.831 117.252 114.554 -0.223 0.000 2.669 532 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 532 T C -1.769 172.612 174.700 -0.533 0.000 1.019 532 T CA -0.324 61.665 62.100 -0.184 0.000 1.039 532 T CB 0.777 69.702 68.868 0.095 0.000 1.374 532 T HN 0.336 nan 8.240 nan 0.000 0.523 533 Y N 0.815 121.127 120.300 0.020 0.000 2.373 533 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 533 Y C -0.235 175.575 175.900 -0.149 0.000 0.979 533 Y CA -1.053 57.015 58.100 -0.053 0.000 1.080 533 Y CB 1.426 39.855 38.460 -0.051 0.000 1.190 533 Y HN 0.502 nan 8.280 nan 0.000 0.446 534 L N 4.386 125.527 121.223 -0.137 0.000 2.540 534 L HA 0.013 4.353 4.340 -0.000 0.000 0.276 534 L C 0.618 177.341 176.870 -0.246 0.000 1.212 534 L CA 0.750 55.408 54.840 -0.303 0.000 0.893 534 L CB 0.107 41.874 42.059 -0.486 0.000 1.138 534 L HN 0.881 nan 8.230 nan 0.000 0.491 535 Q N 3.244 122.874 119.800 -0.284 0.000 2.439 535 Q HA -0.270 4.070 4.340 -0.000 0.000 0.247 535 Q C 1.107 177.029 176.000 -0.131 0.000 0.899 535 Q CA 0.875 56.551 55.803 -0.212 0.000 1.201 535 Q CB -2.171 26.456 28.738 -0.184 0.000 1.608 535 Q HN 1.306 nan 8.270 nan 0.000 0.563 536 G N 0.173 108.922 108.800 -0.085 0.000 2.189 536 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 536 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 536 G C -0.146 174.723 174.900 -0.051 0.000 0.975 536 G CA 0.259 45.341 45.100 -0.029 0.000 0.644 536 G HN 0.506 nan 8.290 nan 0.000 0.537 537 D N 1.349 121.714 120.400 -0.059 0.000 2.346 537 D HA 0.382 5.022 4.640 -0.000 0.000 0.260 537 D C 1.989 178.245 176.300 -0.074 0.000 1.252 537 D CA 0.629 54.583 54.000 -0.077 0.000 0.895 537 D CB 0.557 41.313 40.800 -0.074 0.000 1.097 537 D HN 0.330 nan 8.370 nan 0.000 0.489 538 T N 0.058 114.462 114.554 -0.249 0.000 3.139 538 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 538 T C 1.393 176.035 174.700 -0.096 0.000 1.164 538 T CA 0.973 62.764 62.100 -0.514 0.000 1.075 538 T CB -0.311 68.230 68.868 -0.544 0.000 0.904 538 T HN 0.270 nan 8.240 nan 0.000 0.540 539 S N -0.130 115.588 115.700 0.029 0.000 2.524 539 S HA 0.275 4.745 4.470 -0.000 0.000 0.215 539 S C 0.629 175.349 174.600 0.200 0.000 0.986 539 S CA -0.730 57.535 58.200 0.108 0.000 0.911 539 S CB -0.097 63.141 63.200 0.063 0.000 0.805 539 S HN 0.524 nan 8.310 nan 0.000 0.501 540 K N 3.296 123.801 120.400 0.175 0.000 2.724 540 K HA 0.351 4.671 4.320 -0.000 0.000 0.198 540 K C -2.940 173.700 176.600 0.067 0.000 1.099 540 K CA -2.007 54.280 56.287 0.000 0.000 1.025 540 K CB 1.148 33.349 32.500 -0.499 0.000 1.509 540 K HN 0.335 nan 8.250 nan 0.000 0.564 541 P HA 0.135 nan 4.420 nan 0.000 0.271 541 P C -0.248 177.086 177.300 0.057 0.000 1.218 541 P CA -0.033 63.026 63.100 -0.068 0.000 0.780 541 P CB 0.884 32.560 31.700 -0.040 0.000 0.901 542 I N -1.436 119.087 120.570 -0.080 0.000 3.279 542 I HA 0.662 4.832 4.170 -0.000 0.000 0.315 542 I C -0.722 175.406 176.117 0.019 0.000 1.225 542 I CA -1.123 60.227 61.300 0.083 0.000 0.947 542 I CB 2.276 40.382 38.000 0.176 0.000 1.293 542 I HN 0.249 nan 8.210 nan 0.000 0.468 543 T N 0.304 114.903 114.554 0.075 0.000 2.856 543 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 543 T C -0.632 174.071 174.700 0.005 0.000 1.008 543 T CA -0.624 61.487 62.100 0.019 0.000 0.997 543 T CB 1.951 70.812 68.868 -0.012 0.000 0.992 543 T HN 0.782 nan 8.240 nan 0.000 0.454 544 M N 2.859 122.411 119.600 -0.080 0.000 2.243 544 M HA 0.510 4.990 4.480 -0.000 0.000 0.324 544 M C -1.025 175.098 176.300 -0.294 0.000 1.031 544 M CA -0.643 54.459 55.300 -0.330 0.000 0.949 544 M CB 1.348 33.783 32.600 -0.275 0.000 1.615 544 M HN 0.781 nan 8.290 nan 0.000 0.430 545 K N 4.888 125.053 120.400 -0.391 0.000 2.358 545 K HA 0.568 4.888 4.320 -0.000 0.000 0.260 545 K C -1.907 174.401 176.600 -0.487 0.000 0.956 545 K CA -0.646 55.434 56.287 -0.344 0.000 0.834 545 K CB 1.640 33.977 32.500 -0.272 0.000 1.102 545 K HN 0.619 nan 8.250 nan 0.000 0.431 546 V N 3.328 122.926 119.914 -0.525 0.000 2.370 546 V HA 0.521 4.641 4.120 -0.000 0.000 0.279 546 V C -0.112 175.397 176.094 -0.975 0.000 1.029 546 V CA -0.830 60.992 62.300 -0.797 0.000 0.870 546 V CB 1.029 32.429 31.823 -0.704 0.000 0.984 546 V HN 0.878 nan 8.190 nan 0.000 0.451 547 A N 5.434 127.714 122.820 -0.900 0.000 2.304 547 A HA 0.869 5.189 4.320 -0.000 0.000 0.323 547 A C -0.816 176.333 177.584 -0.725 0.000 1.195 547 A CA -0.447 51.127 52.037 -0.771 0.000 0.826 547 A CB 0.548 19.296 19.000 -0.419 0.000 1.184 547 A HN 0.680 nan 8.150 nan 0.000 0.496 548 F N 1.983 121.758 119.950 -0.292 0.000 2.415 548 F HA 0.304 4.831 4.527 -0.000 0.000 0.348 548 F C 0.802 176.546 175.800 -0.093 0.000 1.119 548 F CA -0.564 57.269 58.000 -0.278 0.000 1.069 548 F CB 1.018 39.709 39.000 -0.514 0.000 1.124 548 F HN 0.669 nan 8.300 nan 0.000 0.472 549 N N 1.615 120.409 118.700 0.157 0.000 2.721 549 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 549 N C 0.964 176.513 175.510 0.066 0.000 1.072 549 N CA 0.834 53.962 53.050 0.130 0.000 0.710 549 N CB -1.083 37.508 38.487 0.173 0.000 0.993 549 N HN 0.994 nan 8.380 nan 0.000 0.547 550 G N -0.788 108.027 108.800 0.025 0.000 2.595 550 G HA2 0.121 4.081 3.960 -0.000 0.000 0.213 550 G HA3 0.121 4.081 3.960 -0.000 0.000 0.213 550 G C 0.884 175.774 174.900 -0.016 0.000 1.141 550 G CA 0.177 45.274 45.100 -0.004 0.000 0.806 550 G HN 0.363 nan 8.290 nan 0.000 0.530 551 I N 1.611 122.175 120.570 -0.011 0.000 3.266 551 I HA 0.377 4.547 4.170 -0.000 0.000 0.346 551 I C 0.230 176.324 176.117 -0.037 0.000 1.458 551 I CA -0.377 60.884 61.300 -0.064 0.000 0.997 551 I CB 0.623 38.534 38.000 -0.148 0.000 1.733 551 I HN -0.081 nan 8.210 nan 0.000 0.507 552 T N -0.401 114.142 114.554 -0.018 0.000 2.907 552 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 552 T C 1.213 175.890 174.700 -0.040 0.000 1.004 552 T CA 0.260 62.351 62.100 -0.016 0.000 1.063 552 T CB 0.989 69.842 68.868 -0.024 0.000 0.992 552 T HN 0.495 nan 8.240 nan 0.000 0.483 553 S N 4.672 120.347 115.700 -0.040 0.000 2.320 553 S HA 0.393 4.863 4.470 -0.000 0.000 0.180 553 S C 0.198 174.766 174.600 -0.053 0.000 1.145 553 S CA -0.142 58.033 58.200 -0.043 0.000 1.444 553 S CB -0.393 62.788 63.200 -0.031 0.000 0.843 553 S HN 0.647 nan 8.310 nan 0.000 0.406 554 L N 1.048 122.234 121.223 -0.062 0.000 2.565 554 L HA 0.369 4.709 4.340 -0.000 0.000 0.261 554 L C -0.846 175.970 176.870 -0.090 0.000 0.932 554 L CA -0.534 54.263 54.840 -0.072 0.000 0.878 554 L CB 1.920 43.952 42.059 -0.045 0.000 1.333 554 L HN 0.547 nan 8.230 nan 0.000 0.409 555 N N 0.119 118.737 118.700 -0.136 0.000 2.900 555 N HA -0.146 4.594 4.740 -0.000 0.000 0.240 555 N C 0.165 175.509 175.510 -0.276 0.000 0.953 555 N CA 1.322 54.279 53.050 -0.155 0.000 0.950 555 N CB -0.848 37.612 38.487 -0.046 0.000 1.102 555 N HN 0.855 nan 8.380 nan 0.000 0.593 556 G N -1.363 107.256 108.800 -0.302 0.000 2.613 556 G HA2 0.674 4.634 3.960 -0.000 0.000 0.303 556 G HA3 0.674 4.634 3.960 -0.000 0.000 0.303 556 G C -0.821 173.736 174.900 -0.571 0.000 1.312 556 G CA -0.390 44.554 45.100 -0.260 0.000 1.036 556 G HN 0.129 nan 8.290 nan 0.000 0.513 557 Y N -1.240 119.156 120.300 0.159 0.000 2.615 557 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 557 Y C 0.363 176.423 175.900 0.268 0.000 1.089 557 Y CA -0.581 57.616 58.100 0.162 0.000 1.049 557 Y CB 2.595 41.115 38.460 0.100 0.000 1.296 557 Y HN 0.868 nan 8.280 nan 0.000 0.470 558 S N 0.611 116.538 115.700 0.379 0.000 2.587 558 S HA 0.823 5.293 4.470 -0.000 0.000 0.269 558 S C -2.246 172.473 174.600 0.199 0.000 1.154 558 S CA -0.894 57.507 58.200 0.335 0.000 0.824 558 S CB 1.413 64.717 63.200 0.173 0.000 1.118 558 S HN 0.651 nan 8.310 nan 0.000 0.462 559 L N 1.080 122.396 121.223 0.155 0.000 2.408 559 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 559 L C -0.934 175.750 176.870 -0.310 0.000 0.986 559 L CA -0.421 54.353 54.840 -0.109 0.000 0.820 559 L CB 2.716 44.781 42.059 0.010 0.000 1.303 559 L HN 0.906 nan 8.230 nan 0.000 0.411 560 T N 2.257 116.420 114.554 -0.651 0.000 2.879 560 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 560 T C -0.988 173.108 174.700 -1.007 0.000 0.993 560 T CA -0.360 61.355 62.100 -0.641 0.000 0.975 560 T CB 0.921 69.573 68.868 -0.361 0.000 0.981 560 T HN 0.104 nan 8.240 nan 0.000 0.439 561 F N 2.737 122.389 119.950 -0.496 0.000 2.449 561 F HA 0.665 5.192 4.527 -0.000 0.000 0.342 561 F C 0.070 175.456 175.800 -0.690 0.000 1.127 561 F CA -1.009 56.565 58.000 -0.710 0.000 0.975 561 F CB 1.643 40.185 39.000 -0.763 0.000 1.146 561 F HN 0.255 nan 8.300 nan 0.000 0.444 562 M N 4.607 123.851 119.600 -0.592 0.000 2.046 562 M HA 0.313 4.793 4.480 -0.000 0.000 0.309 562 M C -1.626 174.444 176.300 -0.383 0.000 0.935 562 M CA -0.625 54.454 55.300 -0.369 0.000 0.915 562 M CB 1.138 33.572 32.600 -0.277 0.000 1.474 562 M HN 0.437 nan 8.290 nan 0.000 0.415 563 W N 2.803 124.130 121.300 0.045 0.000 2.308 563 W HA 0.536 5.196 4.660 -0.000 0.000 0.311 563 W C 0.031 176.601 176.519 0.085 0.000 1.088 563 W CA -0.453 56.962 57.345 0.117 0.000 1.309 563 W CB 1.633 31.281 29.460 0.313 0.000 1.229 563 W HN 0.493 nan 8.180 nan 0.000 0.427 564 S N 0.710 116.531 115.700 0.203 0.000 2.726 564 S HA 0.714 5.184 4.470 -0.000 0.000 0.308 564 S C 0.596 175.294 174.600 0.164 0.000 1.115 564 S CA 0.406 58.690 58.200 0.139 0.000 0.965 564 S CB 1.563 64.790 63.200 0.045 0.000 1.145 564 S HN 0.855 nan 8.310 nan 0.000 0.532 565 G N 0.819 109.692 108.800 0.121 0.000 2.132 565 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.234 565 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.234 565 G C 0.459 175.462 174.900 0.172 0.000 0.989 565 G CA 0.391 45.560 45.100 0.115 0.000 0.676 565 G HN 0.643 nan 8.290 nan 0.000 0.522 566 L N 0.884 122.237 121.223 0.217 0.000 2.551 566 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 566 L C 2.749 179.687 176.870 0.113 0.000 1.153 566 L CA 1.074 56.099 54.840 0.309 0.000 0.851 566 L CB -0.329 41.898 42.059 0.280 0.000 0.959 566 L HN 0.371 nan 8.230 nan 0.000 0.451 567 S N 2.198 117.904 115.700 0.011 0.000 2.400 567 S HA -0.217 4.253 4.470 -0.000 0.000 0.234 567 S C 1.501 176.033 174.600 -0.113 0.000 1.049 567 S CA 2.162 60.335 58.200 -0.045 0.000 1.039 567 S CB -0.321 62.847 63.200 -0.053 0.000 0.856 567 S HN 0.749 nan 8.310 nan 0.000 0.465 568 N N -0.614 117.910 118.700 -0.293 0.000 2.328 568 N HA 0.084 4.824 4.740 -0.000 0.000 0.247 568 N C -1.086 174.162 175.510 -0.438 0.000 1.165 568 N CA -0.293 52.547 53.050 -0.351 0.000 0.873 568 N CB -0.260 38.007 38.487 -0.367 0.000 1.125 568 N HN 0.411 nan 8.380 nan 0.000 0.513 569 Y N 0.801 121.128 120.300 0.045 0.000 2.578 569 Y HA 0.497 5.047 4.550 -0.000 0.000 0.317 569 Y C 0.461 176.389 175.900 0.047 0.000 0.940 569 Y CA -1.309 56.821 58.100 0.049 0.000 1.174 569 Y CB 0.048 38.547 38.460 0.065 0.000 1.198 569 Y HN -0.038 nan 8.280 nan 0.000 0.597 570 I N 0.378 121.023 120.570 0.125 0.000 2.836 570 I HA -0.050 4.120 4.170 -0.000 0.000 0.285 570 I C 1.034 177.201 176.117 0.084 0.000 1.174 570 I CA 0.109 61.461 61.300 0.088 0.000 1.405 570 I CB 0.354 38.380 38.000 0.042 0.000 1.385 570 I HN 0.407 nan 8.210 nan 0.000 0.594 571 N N 2.352 121.092 118.700 0.067 0.000 2.776 571 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 571 N C -0.884 174.660 175.510 0.056 0.000 1.111 571 N CA 0.934 54.015 53.050 0.052 0.000 0.711 571 N CB -0.507 38.004 38.487 0.040 0.000 1.065 571 N HN 0.684 nan 8.380 nan 0.000 0.556 572 Q N -0.412 119.433 119.800 0.075 0.000 2.413 572 Q HA 0.540 4.880 4.340 -0.000 0.000 0.276 572 Q C -2.630 173.405 176.000 0.059 0.000 1.099 572 Q CA -1.906 53.934 55.803 0.060 0.000 0.814 572 Q CB 2.405 31.187 28.738 0.072 0.000 1.379 572 Q HN 0.133 nan 8.270 nan 0.000 0.436 573 P HA 0.045 nan 4.420 nan 0.000 0.275 573 P C -1.190 176.126 177.300 0.028 0.000 1.227 573 P CA -0.123 62.993 63.100 0.027 0.000 0.781 573 P CB 0.497 32.188 31.700 -0.015 0.000 0.906 574 F N 3.381 123.289 119.950 -0.070 0.000 2.411 574 F HA 0.420 4.947 4.527 0.000 0.000 0.355 574 F C -0.264 175.442 175.800 -0.156 0.000 1.117 574 F CA 0.452 58.389 58.000 -0.105 0.000 1.139 574 F CB 0.712 39.659 39.000 -0.089 0.000 1.120 574 F HN 0.415 nan 8.300 nan 0.000 0.493 575 S N 2.929 118.038 115.700 -0.986 0.000 2.535 575 S HA 0.626 5.096 4.470 -0.000 0.000 0.272 575 S C -0.719 173.331 174.600 -0.917 0.000 1.149 575 S CA -0.594 57.140 58.200 -0.776 0.000 0.888 575 S CB 1.237 64.206 63.200 -0.384 0.000 1.110 575 S HN 0.861 nan 8.310 nan 0.000 0.463 576 T N -0.173 113.886 114.554 -0.825 0.000 2.932 576 T HA 0.853 5.203 4.350 -0.000 0.000 0.289 576 T C -2.842 171.653 174.700 -0.342 0.000 1.039 576 T CA -1.944 59.755 62.100 -0.669 0.000 1.024 576 T CB 1.415 69.725 68.868 -0.931 0.000 1.090 576 T HN 0.533 nan 8.240 nan 0.000 0.496 577 P HA 0.322 nan 4.420 nan 0.000 0.293 577 P C -0.436 176.854 177.300 -0.018 0.000 1.304 577 P CA -0.616 62.439 63.100 -0.074 0.000 0.767 577 P CB 0.476 32.173 31.700 -0.004 0.000 1.247 578 S N -0.366 115.350 115.700 0.027 0.000 2.465 578 S HA 0.186 4.656 4.470 -0.000 0.000 0.280 578 S C 0.066 174.752 174.600 0.142 0.000 1.232 578 S CA -0.208 58.039 58.200 0.079 0.000 1.066 578 S CB -1.025 62.222 63.200 0.078 0.000 0.929 578 S HN 0.310 nan 8.310 nan 0.000 0.494 579 C N 4.113 123.542 119.300 0.214 0.000 2.329 579 C HA 0.679 5.139 4.460 -0.000 0.000 0.329 579 C C 0.927 176.135 174.990 0.364 0.000 1.275 579 C CA -1.129 58.062 59.018 0.287 0.000 1.726 579 C CB 0.359 28.326 27.740 0.378 0.000 2.291 579 C HN 0.899 nan 8.230 nan 0.000 0.514 580 S N 2.233 118.128 115.700 0.325 0.000 2.617 580 S HA 0.926 5.396 4.470 -0.000 0.000 0.283 580 S C -0.789 174.098 174.600 0.478 0.000 1.189 580 S CA -0.406 57.996 58.200 0.338 0.000 1.036 580 S CB 1.184 64.494 63.200 0.183 0.000 1.014 580 S HN 1.006 nan 8.310 nan 0.000 0.522 581 F N -1.799 118.278 119.950 0.211 0.000 2.807 581 F HA 0.832 5.359 4.527 -0.000 0.000 0.316 581 F C -1.064 174.875 175.800 0.231 0.000 1.162 581 F CA -0.663 57.486 58.000 0.247 0.000 0.910 581 F CB 0.824 40.029 39.000 0.341 0.000 1.314 581 F HN 0.946 nan 8.300 nan 0.000 0.454 582 S N 0.098 115.907 115.700 0.182 0.000 2.587 582 S HA 0.854 5.324 4.470 -0.000 0.000 0.269 582 S C -1.869 172.825 174.600 0.157 0.000 1.154 582 S CA -0.660 57.489 58.200 -0.086 0.000 0.824 582 S CB 2.118 65.243 63.200 -0.126 0.000 1.118 582 S HN 1.884 nan 8.310 nan 0.000 0.462 583 Y N -1.477 118.768 120.300 -0.090 0.000 2.656 583 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 583 Y C -1.339 174.488 175.900 -0.122 0.000 1.179 583 Y CA -1.684 56.244 58.100 -0.286 0.000 1.050 583 Y CB 0.405 38.284 38.460 -0.968 0.000 1.308 583 Y HN 0.737 nan 8.280 nan 0.000 0.456 584 I N 2.954 123.662 120.570 0.230 0.000 2.496 584 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 584 I C 0.644 176.870 176.117 0.181 0.000 1.080 584 I CA -0.350 61.028 61.300 0.131 0.000 1.404 584 I CB 1.357 39.395 38.000 0.065 0.000 1.403 584 I HN 0.839 nan 8.210 nan 0.000 0.539 585 T N 1.701 116.281 114.554 0.043 0.000 2.904 585 T HA 0.094 4.444 4.350 -0.000 0.000 0.290 585 T C 0.600 175.305 174.700 0.008 0.000 1.018 585 T CA -0.596 61.526 62.100 0.037 0.000 1.075 585 T CB 1.849 70.669 68.868 -0.081 0.000 0.986 585 T HN 0.595 nan 8.240 nan 0.000 0.523 586 Q N 1.045 120.837 119.800 -0.012 0.000 2.046 586 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 586 Q C 0.516 176.502 176.000 -0.023 0.000 0.975 586 Q CA 1.641 57.437 55.803 -0.012 0.000 0.836 586 Q CB 0.063 28.743 28.738 -0.097 0.000 0.896 586 Q HN 0.886 nan 8.270 nan 0.000 0.428 587 E N 0.000 120.168 120.200 -0.054 0.000 2.725 587 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 587 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 587 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440