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 2v0x_1_B DATA FIRST_RESID 465 DATA SEQUENCE HSLTTLGXXX XXXXXXXXXX XXXXXXXPLH ESILKVVEEE WQQIDRQLPS DATA SEQUENCE VACRYPVSSI EAARILSVPK VDDEILGFIS EATPAAATQA SSTESCDKHL DATA SEQUENCE DLALCRSYEA AASALQIAAH TAFVAKSLQA DISQAAQIIN SDPSDAQQAL DATA SEQUENCE RILNRTYDAA SYLCDAAFDE VRXSACAXGS STXGRRYLWL KDCKISPASK DATA SEQUENCE NKLTVAPFKG GTLFGGEVHK VIKKR 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 465 H HA 0.000 nan 4.556 nan 0.000 0.296 465 H C 0.000 175.270 175.328 -0.097 0.000 0.993 465 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 465 H CB 0.000 29.734 29.762 -0.047 0.000 1.292 466 S N 2.572 118.009 115.700 -0.439 0.000 2.498 466 S HA 0.311 4.781 4.470 -0.001 0.000 0.314 466 S C 0.048 174.484 174.600 -0.273 0.000 1.141 466 S CA -0.661 57.309 58.200 -0.384 0.000 1.087 466 S CB -0.467 62.541 63.200 -0.319 0.000 1.178 466 S HN 0.334 nan 8.310 nan 0.000 0.533 467 L N 4.999 126.009 121.223 -0.354 0.000 2.334 467 L HA 0.581 4.921 4.340 -0.001 0.000 0.277 467 L C 0.517 177.124 176.870 -0.439 0.000 1.075 467 L CA -0.601 53.943 54.840 -0.493 0.000 0.804 467 L CB 1.603 43.093 42.059 -0.948 0.000 1.174 467 L HN 0.604 nan 8.230 nan 0.000 0.438 468 T N -1.690 112.737 114.554 -0.212 0.000 2.883 468 T HA 0.706 5.055 4.350 -0.001 0.000 0.301 468 T C -0.514 174.289 174.700 0.172 0.000 1.158 468 T CA -0.826 61.276 62.100 0.003 0.000 1.007 468 T CB 2.086 70.945 68.868 -0.015 0.000 1.186 468 T HN 0.604 nan 8.240 nan 0.000 0.499 469 T N -0.026 114.644 114.554 0.194 0.000 2.921 469 T HA 0.520 4.870 4.350 -0.001 0.000 0.297 469 T C 0.181 174.934 174.700 0.089 0.000 1.013 469 T CA -1.198 60.999 62.100 0.161 0.000 0.990 469 T CB 0.904 69.869 68.868 0.162 0.000 1.023 469 T HN 1.098 nan 8.240 nan 0.000 0.447 470 L N 1.377 122.640 121.223 0.067 0.000 2.451 470 L HA 0.610 4.949 4.340 -0.001 0.000 0.272 470 L C 0.685 177.575 176.870 0.034 0.000 1.258 470 L CA 0.032 54.897 54.840 0.042 0.000 1.132 470 L CB -1.542 40.538 42.059 0.035 0.000 1.361 470 L HN 1.313 nan 8.230 nan 0.000 0.438 493 L N 0.923 122.213 121.223 0.112 0.000 1.989 493 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 493 L C 2.156 179.132 176.870 0.176 0.000 1.071 493 L CA 2.510 57.452 54.840 0.171 0.000 0.749 493 L CB -0.765 41.383 42.059 0.148 0.000 0.890 493 L HN 0.366 nan 8.230 nan 0.000 0.431 494 H N 0.072 119.165 119.070 0.038 0.000 2.353 494 H HA -0.203 4.353 4.556 -0.001 0.000 0.300 494 H C 2.294 177.626 175.328 0.007 0.000 1.090 494 H CA 2.192 58.242 56.048 0.003 0.000 1.327 494 H CB 0.039 29.796 29.762 -0.008 0.000 1.383 494 H HN 0.485 nan 8.280 nan 0.000 0.508 495 E N -0.344 119.891 120.200 0.057 0.000 2.085 495 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 495 E C 2.102 178.691 176.600 -0.019 0.000 0.994 495 E CA 1.419 57.814 56.400 -0.007 0.000 0.801 495 E CB -0.010 29.708 29.700 0.029 0.000 0.743 495 E HN 0.478 nan 8.360 nan 0.000 0.453 496 S N 0.794 116.527 115.700 0.054 0.000 2.368 496 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 496 S C 2.014 176.698 174.600 0.140 0.000 1.030 496 S CA 1.206 59.478 58.200 0.120 0.000 0.999 496 S CB -0.259 63.070 63.200 0.215 0.000 0.844 496 S HN 0.313 nan 8.310 nan 0.000 0.459 497 I N 0.947 121.548 120.570 0.052 0.000 2.179 497 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 497 I C 2.004 177.996 176.117 -0.209 0.000 1.088 497 I CA 0.934 62.150 61.300 -0.139 0.000 1.357 497 I CB -0.374 37.462 38.000 -0.273 0.000 1.051 497 I HN 0.218 nan 8.210 nan 0.000 0.409 498 L N 0.690 121.759 121.223 -0.257 0.000 2.046 498 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 498 L C 2.403 179.152 176.870 -0.202 0.000 1.077 498 L CA 1.780 56.459 54.840 -0.268 0.000 0.747 498 L CB -0.827 41.079 42.059 -0.255 0.000 0.896 498 L HN 0.120 nan 8.230 nan 0.000 0.432 499 K N -1.049 119.277 120.400 -0.123 0.000 2.009 499 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 499 K C 2.117 178.657 176.600 -0.100 0.000 1.049 499 K CA 1.673 57.909 56.287 -0.086 0.000 0.929 499 K CB -0.740 31.736 32.500 -0.040 0.000 0.714 499 K HN 0.241 nan 8.250 nan 0.000 0.440 500 V N 1.040 120.906 119.914 -0.080 0.000 2.287 500 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 500 V C 2.021 177.997 176.094 -0.197 0.000 1.053 500 V CA 1.758 64.009 62.300 -0.082 0.000 1.027 500 V CB -0.178 31.645 31.823 0.000 0.000 0.646 500 V HN 0.125 nan 8.190 nan 0.000 0.447 501 V N 0.399 120.115 119.914 -0.330 0.000 2.287 501 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 501 V C 2.617 178.276 176.094 -0.725 0.000 1.053 501 V CA 2.635 64.546 62.300 -0.648 0.000 1.027 501 V CB -0.859 30.481 31.823 -0.804 0.000 0.646 501 V HN 0.768 nan 8.190 nan 0.000 0.447 502 E N -0.082 119.864 120.200 -0.424 0.000 2.110 502 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 502 E C 2.173 178.745 176.600 -0.047 0.000 0.988 502 E CA 1.398 57.685 56.400 -0.190 0.000 0.804 502 E CB -0.025 29.609 29.700 -0.111 0.000 0.745 502 E HN 0.718 nan 8.360 nan 0.000 0.458 503 E N 0.117 120.276 120.200 -0.067 0.000 2.077 503 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 503 E C 2.043 178.670 176.600 0.045 0.000 0.989 503 E CA 0.955 57.354 56.400 -0.002 0.000 0.800 503 E CB 0.064 29.756 29.700 -0.014 0.000 0.746 503 E HN 0.228 nan 8.360 nan 0.000 0.452 504 E N -0.105 120.105 120.200 0.018 0.000 2.150 504 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 504 E C 1.565 178.358 176.600 0.322 0.000 0.985 504 E CA 0.668 57.139 56.400 0.118 0.000 0.814 504 E CB -0.133 29.612 29.700 0.076 0.000 0.752 504 E HN 0.429 nan 8.360 nan 0.000 0.466 505 W N 1.508 122.855 121.300 0.078 0.000 2.937 505 W HA 0.033 4.692 4.660 -0.002 0.000 0.245 505 W C 1.754 178.337 176.519 0.106 0.000 1.306 505 W CA 0.069 57.490 57.345 0.127 0.000 1.470 505 W CB -0.252 29.292 29.460 0.140 0.000 1.132 505 W HN 0.096 nan 8.180 nan 0.000 0.675 506 Q N -0.548 119.415 119.800 0.272 0.000 2.297 506 Q HA -0.056 4.283 4.340 -0.001 0.000 0.204 506 Q C 0.816 176.902 176.000 0.145 0.000 0.962 506 Q CA 1.018 56.925 55.803 0.174 0.000 0.879 506 Q CB 0.123 28.931 28.738 0.116 0.000 0.947 506 Q HN 0.210 nan 8.270 nan 0.000 0.462 507 Q N 0.405 120.298 119.800 0.155 0.000 3.147 507 Q HA 0.155 4.494 4.340 -0.001 0.000 0.224 507 Q C 0.633 176.710 176.000 0.129 0.000 0.901 507 Q CA -0.058 55.816 55.803 0.118 0.000 0.729 507 Q CB 0.877 29.672 28.738 0.095 0.000 1.363 507 Q HN 0.372 nan 8.270 nan 0.000 0.467 508 I N -1.744 118.893 120.570 0.111 0.000 2.676 508 I HA 0.111 4.280 4.170 -0.001 0.000 0.259 508 I C 0.561 176.720 176.117 0.070 0.000 1.194 508 I CA 0.668 62.018 61.300 0.083 0.000 1.473 508 I CB 0.294 38.280 38.000 -0.023 0.000 1.096 508 I HN 0.157 nan 8.210 nan 0.000 0.443 509 D N 2.876 123.322 120.400 0.076 0.000 2.500 509 D HA 0.311 4.950 4.640 -0.001 0.000 0.219 509 D C -0.391 175.958 176.300 0.082 0.000 1.137 509 D CA -0.145 53.908 54.000 0.088 0.000 0.946 509 D CB 0.260 41.124 40.800 0.107 0.000 1.022 509 D HN 0.457 nan 8.370 nan 0.000 0.518 510 R N 2.287 122.834 120.500 0.078 0.000 2.663 510 R HA 0.246 4.585 4.340 -0.001 0.000 0.267 510 R C -1.099 175.240 176.300 0.065 0.000 1.038 510 R CA -0.814 55.328 56.100 0.071 0.000 0.886 510 R CB 1.030 31.375 30.300 0.074 0.000 1.249 510 R HN 0.195 nan 8.270 nan 0.000 0.463 511 Q N 2.608 122.441 119.800 0.055 0.000 2.361 511 Q HA 0.177 4.517 4.340 -0.001 0.000 0.276 511 Q C -0.704 175.328 176.000 0.053 0.000 1.022 511 Q CA -0.093 55.739 55.803 0.050 0.000 0.898 511 Q CB 0.735 29.498 28.738 0.041 0.000 1.246 511 Q HN 0.499 nan 8.270 nan 0.000 0.410 512 L N 5.983 127.238 121.223 0.053 0.000 2.380 512 L HA 0.356 4.695 4.340 -0.001 0.000 0.273 512 L C -1.657 175.243 176.870 0.050 0.000 1.138 512 L CA -1.904 52.969 54.840 0.055 0.000 0.832 512 L CB 0.352 42.446 42.059 0.058 0.000 1.124 512 L HN 0.667 nan 8.230 nan 0.000 0.454 513 P HA 0.039 nan 4.420 nan 0.000 0.271 513 P C -0.503 176.827 177.300 0.051 0.000 1.218 513 P CA -0.320 62.808 63.100 0.047 0.000 0.780 513 P CB 1.232 32.960 31.700 0.047 0.000 0.901 514 S N 0.439 116.168 115.700 0.048 0.000 2.584 514 S HA 0.248 4.718 4.470 -0.001 0.000 0.273 514 S C 0.955 175.597 174.600 0.070 0.000 1.311 514 S CA -0.551 57.681 58.200 0.053 0.000 1.034 514 S CB 0.186 63.410 63.200 0.040 0.000 0.939 514 S HN 0.335 nan 8.310 nan 0.000 0.513 515 V N 1.889 121.856 119.914 0.089 0.000 3.432 515 V HA 0.459 4.579 4.120 -0.001 0.000 0.298 515 V C 1.811 177.973 176.094 0.113 0.000 1.464 515 V CA 0.421 62.812 62.300 0.152 0.000 1.046 515 V CB -0.666 31.268 31.823 0.185 0.000 0.887 515 V HN 0.814 nan 8.190 nan 0.000 0.441 516 A N 0.228 123.089 122.820 0.068 0.000 1.940 516 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 516 A C 2.177 179.769 177.584 0.014 0.000 1.176 516 A CA 2.562 54.629 52.037 0.049 0.000 0.631 516 A CB -1.015 18.009 19.000 0.040 0.000 0.814 516 A HN 0.654 nan 8.150 nan 0.000 0.446 517 C N -1.718 117.575 119.300 -0.013 0.000 2.492 517 C HA 0.101 4.561 4.460 -0.001 0.000 0.279 517 C C 2.812 177.726 174.990 -0.126 0.000 1.335 517 C CA 0.797 59.786 59.018 -0.049 0.000 1.734 517 C CB -1.068 26.647 27.740 -0.043 0.000 2.027 517 C HN 0.617 nan 8.230 nan 0.000 0.496 518 R N -1.014 119.364 120.500 -0.204 0.000 2.127 518 R HA 0.040 4.379 4.340 -0.001 0.000 0.217 518 R C -0.075 175.702 176.300 -0.871 0.000 1.074 518 R CA 0.949 56.738 56.100 -0.518 0.000 0.991 518 R CB 0.031 29.975 30.300 -0.594 0.000 0.895 518 R HN 0.567 nan 8.270 nan 0.000 0.450 519 Y N 0.877 121.052 120.300 -0.210 0.000 2.477 519 Y HA 0.285 4.833 4.550 -0.002 0.000 0.340 519 Y C -2.304 173.489 175.900 -0.177 0.000 0.987 519 Y CA -2.724 55.088 58.100 -0.479 0.000 1.127 519 Y CB 0.817 39.084 38.460 -0.321 0.000 1.139 519 Y HN -0.067 nan 8.280 nan 0.000 0.637 520 P HA 0.088 nan 4.420 nan 0.000 0.268 520 P C -0.256 177.214 177.300 0.282 0.000 1.205 520 P CA 0.389 63.575 63.100 0.144 0.000 0.771 520 P CB 2.449 34.196 31.700 0.079 0.000 0.858 521 V N 2.467 122.482 119.914 0.169 0.000 3.007 521 V HA 0.484 4.603 4.120 -0.001 0.000 0.311 521 V C 0.063 176.193 176.094 0.060 0.000 1.120 521 V CA -0.371 62.001 62.300 0.120 0.000 0.980 521 V CB 2.364 34.260 31.823 0.122 0.000 1.033 521 V HN 0.616 nan 8.190 nan 0.000 0.429 522 S N 1.407 117.123 115.700 0.027 0.000 2.667 522 S HA 0.965 5.434 4.470 -0.001 0.000 0.292 522 S C -0.708 173.897 174.600 0.008 0.000 1.126 522 S CA -0.141 58.068 58.200 0.015 0.000 0.881 522 S CB 1.908 65.109 63.200 0.002 0.000 1.132 522 S HN 1.918 nan 8.310 nan 0.000 0.492 523 S N -0.201 115.504 115.700 0.008 0.000 2.761 523 S HA -0.063 4.406 4.470 -0.001 0.000 0.765 523 S C 0.213 174.820 174.600 0.012 0.000 0.814 523 S CA -0.529 57.675 58.200 0.007 0.000 1.520 523 S CB -1.581 61.621 63.200 0.003 0.000 1.111 523 S HN 0.605 nan 8.310 nan 0.000 0.251 524 I N 1.723 122.299 120.570 0.010 0.000 2.264 524 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 524 I C 2.532 178.658 176.117 0.015 0.000 1.111 524 I CA 2.018 63.325 61.300 0.012 0.000 1.382 524 I CB -0.477 37.528 38.000 0.008 0.000 1.060 524 I HN 0.795 nan 8.210 nan 0.000 0.418 525 E N 1.048 121.257 120.200 0.014 0.000 2.051 525 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 525 E C 2.285 178.900 176.600 0.025 0.000 0.991 525 E CA 1.550 57.961 56.400 0.018 0.000 0.799 525 E CB -0.368 29.340 29.700 0.013 0.000 0.748 525 E HN 0.489 nan 8.360 nan 0.000 0.449 526 A N 0.740 123.575 122.820 0.025 0.000 1.968 526 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 526 A C 2.310 179.920 177.584 0.044 0.000 1.169 526 A CA 1.457 53.514 52.037 0.034 0.000 0.638 526 A CB -0.640 18.379 19.000 0.031 0.000 0.812 526 A HN 0.265 nan 8.150 nan 0.000 0.446 527 A N -0.017 122.826 122.820 0.037 0.000 1.902 527 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 527 A C 2.264 179.874 177.584 0.042 0.000 1.181 527 A CA 1.666 53.726 52.037 0.039 0.000 0.623 527 A CB -0.497 18.520 19.000 0.027 0.000 0.818 527 A HN 0.540 nan 8.150 nan 0.000 0.443 528 R N -0.365 120.158 120.500 0.037 0.000 2.066 528 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 528 R C 1.981 178.319 176.300 0.064 0.000 1.131 528 R CA 1.717 57.839 56.100 0.037 0.000 0.955 528 R CB -0.364 29.953 30.300 0.029 0.000 0.851 528 R HN 0.529 nan 8.270 nan 0.000 0.432 529 I N 0.917 121.532 120.570 0.074 0.000 2.252 529 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 529 I C 2.069 178.289 176.117 0.171 0.000 1.102 529 I CA 1.122 62.488 61.300 0.109 0.000 1.385 529 I CB -0.036 38.005 38.000 0.069 0.000 1.064 529 I HN 0.230 nan 8.210 nan 0.000 0.414 530 L N 0.060 121.363 121.223 0.134 0.000 2.313 530 L HA -0.031 4.308 4.340 -0.001 0.000 0.214 530 L C 1.201 178.206 176.870 0.226 0.000 1.119 530 L CA 0.084 55.019 54.840 0.158 0.000 0.809 530 L CB -0.517 41.601 42.059 0.098 0.000 0.933 530 L HN 0.248 nan 8.230 nan 0.000 0.449 531 S N -0.310 115.482 115.700 0.154 0.000 2.537 531 S HA 0.364 4.833 4.470 -0.001 0.000 0.275 531 S C 0.031 174.610 174.600 -0.036 0.000 1.272 531 S CA -0.894 57.356 58.200 0.082 0.000 1.050 531 S CB 1.468 64.684 63.200 0.027 0.000 0.961 531 S HN -0.085 nan 8.310 nan 0.000 0.496 532 V N 5.383 125.207 119.914 -0.149 0.000 2.583 532 V HA 0.087 4.206 4.120 -0.001 0.000 0.302 532 V C -1.384 174.460 176.094 -0.417 0.000 1.033 532 V CA -0.835 61.142 62.300 -0.538 0.000 1.194 532 V CB -0.841 30.828 31.823 -0.258 0.000 0.879 532 V HN 0.827 nan 8.190 nan 0.000 0.482 533 P HA 0.154 nan 4.420 nan 0.000 0.268 533 P C -0.569 176.625 177.300 -0.176 0.000 1.205 533 P CA -0.229 62.717 63.100 -0.257 0.000 0.771 533 P CB 0.829 32.398 31.700 -0.217 0.000 0.858 534 K N 1.933 122.268 120.400 -0.108 0.000 2.098 534 K HA 0.361 4.680 4.320 -0.001 0.000 0.258 534 K C -0.739 175.827 176.600 -0.056 0.000 0.973 534 K CA -0.907 55.335 56.287 -0.076 0.000 0.898 534 K CB 1.119 33.585 32.500 -0.056 0.000 1.057 534 K HN 0.174 nan 8.250 nan 0.000 0.447 535 V N 2.785 122.672 119.914 -0.044 0.000 2.488 535 V HA 0.040 4.159 4.120 -0.001 0.000 0.277 535 V C 0.043 176.126 176.094 -0.019 0.000 1.046 535 V CA -0.473 61.810 62.300 -0.028 0.000 0.986 535 V CB 1.024 32.834 31.823 -0.022 0.000 0.989 535 V HN 0.841 nan 8.190 nan 0.000 0.475 536 D N 2.982 123.374 120.400 -0.013 0.000 2.345 536 D HA 0.114 4.754 4.640 -0.001 0.000 0.247 536 D C 0.914 177.216 176.300 0.002 0.000 1.108 536 D CA -0.287 53.708 54.000 -0.008 0.000 0.894 536 D CB 1.096 41.890 40.800 -0.010 0.000 1.203 536 D HN 0.570 nan 8.370 nan 0.000 0.430 537 D N 2.089 122.490 120.400 0.002 0.000 2.149 537 D HA -0.216 4.423 4.640 -0.001 0.000 0.198 537 D C 1.697 178.011 176.300 0.024 0.000 0.990 537 D CA 1.088 55.094 54.000 0.010 0.000 0.839 537 D CB -0.071 40.732 40.800 0.005 0.000 0.948 537 D HN 0.775 nan 8.370 nan 0.000 0.460 538 E N 0.443 120.654 120.200 0.019 0.000 2.106 538 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 538 E C 1.908 178.545 176.600 0.061 0.000 0.984 538 E CA 0.664 57.082 56.400 0.029 0.000 0.806 538 E CB -0.104 29.595 29.700 -0.002 0.000 0.750 538 E HN 0.148 nan 8.360 nan 0.000 0.458 539 I N 1.140 121.739 120.570 0.047 0.000 2.333 539 I HA -0.109 4.060 4.170 -0.001 0.000 0.246 539 I C 2.538 178.727 176.117 0.120 0.000 1.106 539 I CA 0.734 62.084 61.300 0.083 0.000 1.411 539 I CB -0.888 37.136 38.000 0.039 0.000 1.082 539 I HN 0.246 nan 8.210 nan 0.000 0.420 540 L N 0.718 121.980 121.223 0.066 0.000 2.056 540 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 540 L C 2.511 179.411 176.870 0.050 0.000 1.078 540 L CA 1.545 56.411 54.840 0.044 0.000 0.749 540 L CB -0.633 41.436 42.059 0.017 0.000 0.901 540 L HN 0.264 nan 8.230 nan 0.000 0.433 541 G N -0.815 108.025 108.800 0.067 0.000 2.402 541 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.216 541 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.216 541 G C 1.417 176.373 174.900 0.093 0.000 1.162 541 G CA 0.583 45.721 45.100 0.063 0.000 0.777 541 G HN 0.333 nan 8.290 nan 0.000 0.539 542 F N 1.455 121.397 119.950 -0.013 0.000 2.134 542 F HA 0.023 4.548 4.527 -0.003 0.000 0.299 542 F C 2.500 178.293 175.800 -0.013 0.000 1.097 542 F CA 1.036 59.029 58.000 -0.012 0.000 1.264 542 F CB -0.155 38.839 39.000 -0.011 0.000 1.001 542 F HN 0.085 nan 8.300 nan 0.000 0.479 543 I N -1.064 119.519 120.570 0.022 0.000 2.179 543 I HA -0.330 3.839 4.170 -0.001 0.000 0.242 543 I C 2.712 178.757 176.117 -0.120 0.000 1.088 543 I CA 1.547 62.805 61.300 -0.070 0.000 1.357 543 I CB -0.864 37.144 38.000 0.012 0.000 1.051 543 I HN 0.161 nan 8.210 nan 0.000 0.409 544 S N 0.540 116.197 115.700 -0.073 0.000 2.356 544 S HA -0.228 4.241 4.470 -0.001 0.000 0.223 544 S C 1.885 176.424 174.600 -0.102 0.000 1.032 544 S CA 1.662 59.820 58.200 -0.070 0.000 1.005 544 S CB -0.230 62.947 63.200 -0.038 0.000 0.867 544 S HN 0.426 nan 8.310 nan 0.000 0.449 545 E N 0.451 120.574 120.200 -0.128 0.000 2.204 545 E HA -0.054 4.295 4.350 -0.001 0.000 0.195 545 E C 1.782 178.259 176.600 -0.205 0.000 0.990 545 E CA 0.940 57.253 56.400 -0.144 0.000 0.821 545 E CB -0.164 29.459 29.700 -0.128 0.000 0.750 545 E HN 0.578 nan 8.360 nan 0.000 0.477 546 A N 0.850 123.489 122.820 -0.301 0.000 2.307 546 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 546 A C 0.584 178.066 177.584 -0.170 0.000 1.228 546 A CA 0.081 51.943 52.037 -0.291 0.000 0.857 546 A CB 0.247 18.973 19.000 -0.456 0.000 0.897 546 A HN -0.034 nan 8.150 nan 0.000 0.495 547 T N 3.027 117.503 114.554 -0.131 0.000 2.781 547 T HA 0.466 4.815 4.350 -0.001 0.000 0.305 547 T C -2.581 172.077 174.700 -0.070 0.000 1.001 547 T CA -0.834 61.214 62.100 -0.088 0.000 0.950 547 T CB 1.083 69.908 68.868 -0.072 0.000 0.955 547 T HN 0.153 nan 8.240 nan 0.000 0.471 548 P HA 0.546 nan 4.420 nan 0.000 0.271 548 P C -1.148 176.129 177.300 -0.039 0.000 1.218 548 P CA -0.485 62.586 63.100 -0.048 0.000 0.780 548 P CB 0.584 32.259 31.700 -0.042 0.000 0.901 549 A N 1.076 123.876 122.820 -0.034 0.000 2.449 549 A HA 0.870 5.189 4.320 -0.001 0.000 0.302 549 A C -0.904 176.666 177.584 -0.024 0.000 1.048 549 A CA -0.009 52.011 52.037 -0.028 0.000 0.708 549 A CB 1.705 20.688 19.000 -0.028 0.000 1.274 549 A HN 0.685 nan 8.150 nan 0.000 0.410 550 A N -0.083 122.725 122.820 -0.021 0.000 2.526 550 A HA 0.858 5.177 4.320 -0.001 0.000 0.306 550 A C 0.557 178.132 177.584 -0.015 0.000 1.088 550 A CA 0.358 52.384 52.037 -0.017 0.000 0.600 550 A CB -0.464 18.525 19.000 -0.017 0.000 1.423 550 A HN 2.308 nan 8.150 nan 0.000 0.582 551 A N -0.597 122.215 122.820 -0.013 0.000 1.903 551 A HA 0.390 4.710 4.320 -0.001 0.000 0.217 551 A C 2.191 179.768 177.584 -0.012 0.000 1.387 551 A CA 3.481 55.511 52.037 -0.012 0.000 0.604 551 A CB -1.888 17.106 19.000 -0.010 0.000 1.043 551 A HN 2.783 nan 8.150 nan 0.000 0.481 552 T N -1.297 113.250 114.554 -0.011 0.000 2.480 552 T HA -0.533 3.817 4.350 -0.001 0.000 0.106 552 T C 1.506 176.200 174.700 -0.010 0.000 1.782 552 T CA 2.813 64.907 62.100 -0.010 0.000 0.802 552 T CB -1.735 67.126 68.868 -0.011 0.000 0.843 552 T HN 0.616 nan 8.240 nan 0.000 0.407 553 Q N 1.993 121.786 119.800 -0.012 0.000 2.028 553 Q HA -0.211 4.128 4.340 -0.001 0.000 0.215 553 Q C 2.613 178.607 176.000 -0.010 0.000 1.041 553 Q CA 3.038 58.834 55.803 -0.012 0.000 0.897 553 Q CB -1.080 27.649 28.738 -0.014 0.000 1.017 553 Q HN 1.584 nan 8.270 nan 0.000 0.418 554 A N -0.667 122.146 122.820 -0.011 0.000 4.320 554 A HA -0.281 4.038 4.320 -0.001 0.000 0.253 554 A C 1.145 178.724 177.584 -0.007 0.000 0.699 554 A CA 1.489 53.520 52.037 -0.009 0.000 1.188 554 A CB -2.487 16.509 19.000 -0.007 0.000 1.126 554 A HN 0.819 nan 8.150 nan 0.000 0.699 555 S N 1.482 117.177 115.700 -0.008 0.000 4.120 555 S HA 0.469 4.939 4.470 -0.001 0.000 0.215 555 S C 0.274 174.869 174.600 -0.008 0.000 1.347 555 S CA 0.511 58.708 58.200 -0.006 0.000 0.889 555 S CB -0.604 62.592 63.200 -0.006 0.000 1.585 555 S HN 1.902 nan 8.310 nan 0.000 0.447 556 S N 1.680 117.375 115.700 -0.008 0.000 2.488 556 S HA 0.163 4.633 4.470 -0.001 0.000 0.278 556 S C 1.213 175.808 174.600 -0.009 0.000 1.259 556 S CA -0.238 57.955 58.200 -0.012 0.000 1.061 556 S CB 0.590 63.782 63.200 -0.015 0.000 0.910 556 S HN 0.720 nan 8.310 nan 0.000 0.491 557 T N -0.502 114.044 114.554 -0.013 0.000 3.160 557 T HA 0.023 4.372 4.350 -0.001 0.000 0.257 557 T C 1.272 175.962 174.700 -0.017 0.000 1.147 557 T CA 0.517 62.611 62.100 -0.009 0.000 1.064 557 T CB -0.431 68.428 68.868 -0.016 0.000 0.949 557 T HN 0.798 nan 8.240 nan 0.000 0.526 558 E N 2.210 122.393 120.200 -0.028 0.000 2.172 558 E HA -0.354 3.995 4.350 -0.001 0.000 0.213 558 E C 2.185 178.742 176.600 -0.071 0.000 1.051 558 E CA 2.303 58.675 56.400 -0.048 0.000 0.860 558 E CB -0.420 29.253 29.700 -0.044 0.000 0.755 558 E HN 0.791 nan 8.360 nan 0.000 0.462 559 S N 0.457 116.131 115.700 -0.043 0.000 2.354 559 S HA -0.271 4.198 4.470 -0.001 0.000 0.219 559 S C 2.461 177.044 174.600 -0.028 0.000 1.035 559 S CA 1.417 59.589 58.200 -0.046 0.000 1.037 559 S CB -1.313 61.927 63.200 0.068 0.000 0.956 559 S HN 0.594 nan 8.310 nan 0.000 0.428 560 C N 2.493 121.841 119.300 0.081 0.000 2.398 560 C HA -0.151 4.308 4.460 -0.001 0.000 0.276 560 C C 2.465 177.443 174.990 -0.020 0.000 1.222 560 C CA 1.709 60.781 59.018 0.091 0.000 1.746 560 C CB -1.870 25.915 27.740 0.076 0.000 2.039 560 C HN 0.627 nan 8.230 nan 0.000 0.470 561 D N 0.253 120.624 120.400 -0.048 0.000 2.133 561 D HA -0.141 4.498 4.640 -0.001 0.000 0.195 561 D C 2.290 178.522 176.300 -0.114 0.000 0.997 561 D CA 1.291 55.251 54.000 -0.068 0.000 0.840 561 D CB -0.467 40.298 40.800 -0.059 0.000 0.947 561 D HN 0.609 nan 8.370 nan 0.000 0.452 562 K N -0.260 120.028 120.400 -0.187 0.000 2.097 562 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 562 K C 2.050 178.470 176.600 -0.299 0.000 1.050 562 K CA 0.758 56.895 56.287 -0.250 0.000 0.938 562 K CB -0.117 32.194 32.500 -0.316 0.000 0.718 562 K HN 0.378 nan 8.250 nan 0.000 0.442 563 H N 0.890 119.791 119.070 -0.283 0.000 2.389 563 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 563 H C 2.235 177.401 175.328 -0.270 0.000 1.081 563 H CA 1.007 56.788 56.048 -0.444 0.000 1.345 563 H CB -0.097 29.004 29.762 -1.101 0.000 1.393 563 H HN 0.127 nan 8.280 nan 0.000 0.520 564 L N 0.169 121.351 121.223 -0.070 0.000 2.027 564 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 564 L C 2.358 179.211 176.870 -0.029 0.000 1.074 564 L CA 1.499 56.323 54.840 -0.027 0.000 0.745 564 L CB -0.435 41.611 42.059 -0.020 0.000 0.898 564 L HN 0.159 nan 8.230 nan 0.000 0.433 565 D N 0.297 120.666 120.400 -0.052 0.000 2.144 565 D HA -0.208 4.431 4.640 -0.001 0.000 0.199 565 D C 2.067 178.344 176.300 -0.038 0.000 0.984 565 D CA 0.880 54.852 54.000 -0.046 0.000 0.834 565 D CB 0.112 40.875 40.800 -0.062 0.000 0.955 565 D HN 0.096 nan 8.370 nan 0.000 0.465 566 L N 0.333 121.526 121.223 -0.050 0.000 2.027 566 L HA 0.051 4.390 4.340 -0.001 0.000 0.206 566 L C 2.151 179.024 176.870 0.005 0.000 1.074 566 L CA 2.075 56.899 54.840 -0.028 0.000 0.745 566 L CB -1.031 41.005 42.059 -0.038 0.000 0.898 566 L HN 0.055 nan 8.230 nan 0.000 0.433 567 A N -0.446 122.381 122.820 0.011 0.000 1.908 567 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 567 A C 2.243 179.846 177.584 0.032 0.000 1.181 567 A CA 2.111 54.165 52.037 0.029 0.000 0.627 567 A CB -0.954 18.067 19.000 0.035 0.000 0.818 567 A HN 0.514 nan 8.150 nan 0.000 0.445 568 L N -1.097 120.142 121.223 0.027 0.000 2.141 568 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 568 L C 2.643 179.555 176.870 0.070 0.000 1.094 568 L CA 0.922 55.789 54.840 0.044 0.000 0.763 568 L CB -0.596 41.482 42.059 0.031 0.000 0.908 568 L HN 0.476 nan 8.230 nan 0.000 0.437 569 C N -0.332 118.993 119.300 0.041 0.000 2.453 569 C HA -0.087 4.372 4.460 -0.001 0.000 0.277 569 C C 2.948 177.993 174.990 0.092 0.000 1.262 569 C CA 0.459 59.502 59.018 0.042 0.000 1.718 569 C CB -0.826 26.912 27.740 -0.004 0.000 2.031 569 C HN 0.425 nan 8.230 nan 0.000 0.480 570 R N 0.790 121.332 120.500 0.069 0.000 2.092 570 R HA -0.089 4.251 4.340 -0.001 0.000 0.231 570 R C 2.293 178.647 176.300 0.089 0.000 1.119 570 R CA 1.400 57.546 56.100 0.075 0.000 0.970 570 R CB -0.667 29.667 30.300 0.058 0.000 0.864 570 R HN 0.481 nan 8.270 nan 0.000 0.440 571 S N 0.569 116.321 115.700 0.086 0.000 2.368 571 S HA -0.187 4.282 4.470 -0.001 0.000 0.225 571 S C 1.660 176.318 174.600 0.095 0.000 1.030 571 S CA 1.216 59.461 58.200 0.076 0.000 0.999 571 S CB -0.386 62.852 63.200 0.063 0.000 0.844 571 S HN 0.399 nan 8.310 nan 0.000 0.459 572 Y N 1.875 122.182 120.300 0.012 0.000 2.145 572 Y HA -0.161 4.390 4.550 0.001 0.000 0.286 572 Y C 2.571 178.479 175.900 0.014 0.000 1.145 572 Y CA 2.002 60.109 58.100 0.012 0.000 1.148 572 Y CB -0.176 38.289 38.460 0.008 0.000 0.981 572 Y HN 0.273 nan 8.280 nan 0.000 0.507 573 E N -0.088 120.280 120.200 0.279 0.000 2.077 573 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 573 E C 2.263 178.912 176.600 0.082 0.000 0.989 573 E CA 0.990 57.503 56.400 0.189 0.000 0.800 573 E CB -0.282 29.502 29.700 0.141 0.000 0.746 573 E HN 0.563 nan 8.360 nan 0.000 0.452 574 A N 1.205 124.061 122.820 0.061 0.000 1.902 574 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 574 A C 2.371 179.950 177.584 -0.008 0.000 1.181 574 A CA 1.873 53.930 52.037 0.033 0.000 0.623 574 A CB -0.719 18.308 19.000 0.044 0.000 0.818 574 A HN 0.408 nan 8.150 nan 0.000 0.443 575 A N -0.201 122.593 122.820 -0.043 0.000 1.898 575 A HA 0.192 4.511 4.320 -0.001 0.000 0.216 575 A C 2.508 180.019 177.584 -0.122 0.000 1.181 575 A CA 2.002 53.979 52.037 -0.099 0.000 0.620 575 A CB -1.015 17.887 19.000 -0.163 0.000 0.819 575 A HN 1.061 nan 8.150 nan 0.000 0.442 576 A N -0.360 122.375 122.820 -0.142 0.000 1.933 576 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 576 A C 2.431 179.998 177.584 -0.027 0.000 1.175 576 A CA 2.111 54.090 52.037 -0.096 0.000 0.628 576 A CB -0.834 18.159 19.000 -0.013 0.000 0.814 576 A HN 0.467 nan 8.150 nan 0.000 0.444 577 S N 0.066 115.761 115.700 -0.009 0.000 2.368 577 S HA -0.035 4.435 4.470 -0.001 0.000 0.225 577 S C 2.294 176.864 174.600 -0.050 0.000 1.030 577 S CA 1.146 59.344 58.200 -0.003 0.000 0.999 577 S CB -0.507 62.701 63.200 0.013 0.000 0.844 577 S HN 0.812 nan 8.310 nan 0.000 0.459 578 A N 1.718 124.500 122.820 -0.062 0.000 1.972 578 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 578 A C 2.059 179.594 177.584 -0.081 0.000 1.169 578 A CA 0.997 52.981 52.037 -0.088 0.000 0.635 578 A CB -0.599 18.359 19.000 -0.070 0.000 0.810 578 A HN 0.413 nan 8.150 nan 0.000 0.446 579 L N -0.099 121.088 121.223 -0.059 0.000 2.056 579 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 579 L C 2.327 179.195 176.870 -0.004 0.000 1.078 579 L CA 2.212 57.030 54.840 -0.037 0.000 0.749 579 L CB -1.443 40.590 42.059 -0.043 0.000 0.901 579 L HN 0.527 nan 8.230 nan 0.000 0.433 580 Q N -0.463 119.343 119.800 0.011 0.000 2.084 580 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 580 Q C 2.246 178.303 176.000 0.094 0.000 0.978 580 Q CA 1.898 57.755 55.803 0.090 0.000 0.844 580 Q CB -0.038 28.767 28.738 0.111 0.000 0.898 580 Q HN 0.543 nan 8.270 nan 0.000 0.426 581 I N 0.402 120.886 120.570 -0.142 0.000 2.179 581 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 581 I C 2.443 178.503 176.117 -0.094 0.000 1.088 581 I CA 0.959 62.011 61.300 -0.412 0.000 1.357 581 I CB -0.459 37.169 38.000 -0.619 0.000 1.051 581 I HN 0.159 nan 8.210 nan 0.000 0.409 582 A N 0.871 123.660 122.820 -0.053 0.000 1.908 582 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 582 A C 2.558 180.183 177.584 0.069 0.000 1.181 582 A CA 2.018 54.059 52.037 0.006 0.000 0.627 582 A CB -0.900 18.092 19.000 -0.013 0.000 0.818 582 A HN 0.451 nan 8.150 nan 0.000 0.445 583 A N -1.152 121.716 122.820 0.080 0.000 1.908 583 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 583 A C 2.081 179.729 177.584 0.107 0.000 1.181 583 A CA 1.676 53.757 52.037 0.073 0.000 0.627 583 A CB -0.997 18.030 19.000 0.046 0.000 0.818 583 A HN 0.714 nan 8.150 nan 0.000 0.445 584 H N -0.853 118.320 119.070 0.170 0.000 2.389 584 H HA -0.079 4.476 4.556 -0.002 0.000 0.299 584 H C 2.284 177.819 175.328 0.345 0.000 1.081 584 H CA 1.815 58.047 56.048 0.307 0.000 1.345 584 H CB -0.233 29.810 29.762 0.468 0.000 1.393 584 H HN 0.481 nan 8.280 nan 0.000 0.520 585 T N 0.804 115.571 114.554 0.356 0.000 2.746 585 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 585 T C 2.306 177.109 174.700 0.172 0.000 1.039 585 T CA 1.080 63.340 62.100 0.267 0.000 1.142 585 T CB -0.323 68.634 68.868 0.147 0.000 0.866 585 T HN 0.426 nan 8.240 nan 0.000 0.444 586 A N 1.133 124.036 122.820 0.137 0.000 1.877 586 A HA -0.029 4.291 4.320 -0.001 0.000 0.216 586 A C 2.006 179.642 177.584 0.086 0.000 1.186 586 A CA 1.423 53.512 52.037 0.088 0.000 0.620 586 A CB -0.984 18.059 19.000 0.072 0.000 0.822 586 A HN 0.486 nan 8.150 nan 0.000 0.443 587 F N 0.929 120.881 119.950 0.002 0.000 2.069 587 F HA -0.183 4.344 4.527 0.001 0.000 0.298 587 F C 2.226 178.014 175.800 -0.019 0.000 1.113 587 F CA 2.181 60.165 58.000 -0.026 0.000 1.214 587 F CB -0.543 38.413 39.000 -0.074 0.000 0.978 587 F HN 0.023 nan 8.300 nan 0.000 0.474 588 V N 0.748 120.587 119.914 -0.126 0.000 2.343 588 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 588 V C 2.786 178.771 176.094 -0.181 0.000 1.051 588 V CA 1.794 63.953 62.300 -0.236 0.000 1.036 588 V CB -1.653 30.136 31.823 -0.056 0.000 0.654 588 V HN 0.533 nan 8.190 nan 0.000 0.451 589 A N -0.141 122.639 122.820 -0.066 0.000 1.908 589 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 589 A C 2.237 179.763 177.584 -0.096 0.000 1.181 589 A CA 2.358 54.366 52.037 -0.048 0.000 0.627 589 A CB -0.488 18.510 19.000 -0.003 0.000 0.818 589 A HN 0.452 nan 8.150 nan 0.000 0.445 590 K N 0.188 120.507 120.400 -0.135 0.000 2.057 590 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 590 K C 2.246 178.727 176.600 -0.199 0.000 1.050 590 K CA 1.725 57.928 56.287 -0.140 0.000 0.935 590 K CB -0.391 32.036 32.500 -0.122 0.000 0.715 590 K HN 0.396 nan 8.250 nan 0.000 0.439 591 S N 0.727 116.217 115.700 -0.350 0.000 2.368 591 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 591 S C 1.653 176.139 174.600 -0.191 0.000 1.030 591 S CA 1.235 59.230 58.200 -0.341 0.000 0.999 591 S CB -0.417 62.451 63.200 -0.554 0.000 0.844 591 S HN 0.350 nan 8.310 nan 0.000 0.459 592 L N 2.576 123.702 121.223 -0.163 0.000 2.079 592 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 592 L C 2.390 179.223 176.870 -0.060 0.000 1.081 592 L CA 2.003 56.791 54.840 -0.088 0.000 0.752 592 L CB -0.942 41.080 42.059 -0.062 0.000 0.896 592 L HN 0.487 nan 8.230 nan 0.000 0.433 593 Q N -0.928 118.833 119.800 -0.065 0.000 2.172 593 Q HA -0.073 4.267 4.340 -0.001 0.000 0.200 593 Q C 2.016 177.992 176.000 -0.040 0.000 0.964 593 Q CA 1.356 57.134 55.803 -0.043 0.000 0.855 593 Q CB -0.587 28.130 28.738 -0.036 0.000 0.918 593 Q HN 0.491 nan 8.270 nan 0.000 0.444 594 A N 1.620 124.407 122.820 -0.056 0.000 1.930 594 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 594 A C 1.594 179.157 177.584 -0.034 0.000 1.175 594 A CA 1.571 53.582 52.037 -0.044 0.000 0.627 594 A CB -0.399 18.568 19.000 -0.056 0.000 0.815 594 A HN 0.367 nan 8.150 nan 0.000 0.443 595 D N 0.066 120.442 120.400 -0.040 0.000 2.117 595 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 595 D C 1.831 178.124 176.300 -0.011 0.000 0.982 595 D CA 0.979 54.964 54.000 -0.024 0.000 0.828 595 D CB -0.330 40.454 40.800 -0.026 0.000 0.967 595 D HN 0.498 nan 8.370 nan 0.000 0.464 596 I N 1.209 121.773 120.570 -0.011 0.000 2.163 596 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 596 I C 2.423 178.539 176.117 -0.002 0.000 1.085 596 I CA 1.411 62.710 61.300 -0.001 0.000 1.347 596 I CB -0.265 37.734 38.000 -0.001 0.000 1.044 596 I HN 0.018 nan 8.210 nan 0.000 0.408 597 S N -0.056 115.640 115.700 -0.007 0.000 2.383 597 S HA -0.276 4.193 4.470 -0.001 0.000 0.227 597 S C 1.945 176.543 174.600 -0.004 0.000 1.026 597 S CA 1.094 59.291 58.200 -0.006 0.000 0.981 597 S CB -0.557 62.638 63.200 -0.008 0.000 0.818 597 S HN 0.509 nan 8.310 nan 0.000 0.472 598 Q N 1.266 121.062 119.800 -0.006 0.000 2.084 598 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 598 Q C 2.337 178.337 176.000 0.000 0.000 0.978 598 Q CA 1.435 57.236 55.803 -0.004 0.000 0.844 598 Q CB -0.504 28.231 28.738 -0.005 0.000 0.898 598 Q HN 0.732 nan 8.270 nan 0.000 0.426 599 A N 0.565 123.387 122.820 0.002 0.000 1.930 599 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 599 A C 2.242 179.829 177.584 0.005 0.000 1.175 599 A CA 1.496 53.536 52.037 0.006 0.000 0.627 599 A CB -0.831 18.176 19.000 0.010 0.000 0.815 599 A HN 0.527 nan 8.150 nan 0.000 0.443 600 A N -0.362 122.460 122.820 0.004 0.000 1.883 600 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 600 A C 2.125 179.711 177.584 0.002 0.000 1.186 600 A CA 1.758 53.797 52.037 0.003 0.000 0.624 600 A CB -0.693 18.308 19.000 0.002 0.000 0.822 600 A HN 0.654 nan 8.150 nan 0.000 0.444 601 Q N -0.624 119.177 119.800 0.001 0.000 2.124 601 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 601 Q C 2.072 178.073 176.000 0.001 0.000 0.977 601 Q CA 1.495 57.298 55.803 0.001 0.000 0.850 601 Q CB -0.374 28.364 28.738 -0.000 0.000 0.901 601 Q HN 0.758 nan 8.270 nan 0.000 0.429 602 I N 1.143 121.714 120.570 0.002 0.000 2.142 602 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 602 I C 2.378 178.496 176.117 0.002 0.000 1.078 602 I CA 1.256 62.557 61.300 0.002 0.000 1.343 602 I CB -0.406 37.596 38.000 0.003 0.000 1.046 602 I HN 0.273 nan 8.210 nan 0.000 0.405 603 I N -1.306 119.265 120.570 0.003 0.000 3.001 603 I HA -0.125 4.044 4.170 -0.001 0.000 0.268 603 I C 1.939 178.057 176.117 0.001 0.000 1.267 603 I CA 1.490 62.791 61.300 0.002 0.000 1.472 603 I CB -0.732 37.270 38.000 0.003 0.000 1.089 603 I HN 0.262 nan 8.210 nan 0.000 0.468 604 N N 0.964 119.665 118.700 0.001 0.000 2.290 604 N HA -0.072 4.668 4.740 -0.001 0.000 0.179 604 N C 1.489 176.999 175.510 0.000 0.000 1.016 604 N CA 1.069 54.120 53.050 0.001 0.000 0.871 604 N CB 0.254 38.741 38.487 0.001 0.000 0.987 604 N HN 0.338 nan 8.380 nan 0.000 0.431 605 S N -0.499 115.201 115.700 0.001 0.000 2.306 605 S HA 0.120 4.589 4.470 -0.001 0.000 0.173 605 S C 0.484 175.084 174.600 0.000 0.000 1.105 605 S CA 0.853 59.053 58.200 0.000 0.000 1.383 605 S CB -0.746 62.454 63.200 0.001 0.000 0.808 605 S HN 0.578 nan 8.310 nan 0.000 0.424 606 D N 1.914 122.314 120.400 0.000 0.000 2.473 606 D HA 0.514 5.153 4.640 -0.001 0.000 0.226 606 D C -2.298 174.003 176.300 0.000 0.000 1.089 606 D CA -1.791 52.209 54.000 0.000 0.000 0.883 606 D CB 0.324 41.124 40.800 0.000 0.000 1.029 606 D HN 0.064 nan 8.370 nan 0.000 0.517 607 P HA -0.246 nan 4.420 nan 0.000 0.218 607 P C 2.090 179.391 177.300 0.000 0.000 1.146 607 P CA 1.993 65.093 63.100 0.000 0.000 0.820 607 P CB 0.263 31.962 31.700 -0.001 0.000 0.778 608 S N -1.233 114.467 115.700 0.000 0.000 2.407 608 S HA -0.254 4.216 4.470 -0.001 0.000 0.235 608 S C 1.540 176.141 174.600 0.001 0.000 1.036 608 S CA 1.792 59.992 58.200 0.000 0.000 1.013 608 S CB -2.024 61.176 63.200 0.000 0.000 0.820 608 S HN 0.367 nan 8.310 nan 0.000 0.476 609 D N 0.742 121.143 120.400 0.002 0.000 2.826 609 D HA 0.693 5.333 4.640 -0.001 0.000 0.247 609 D C 1.548 177.850 176.300 0.004 0.000 1.238 609 D CA 0.627 54.629 54.000 0.003 0.000 0.894 609 D CB -0.964 39.837 40.800 0.002 0.000 1.100 609 D HN 0.712 nan 8.370 nan 0.000 0.453 610 A N -0.082 122.741 122.820 0.004 0.000 1.873 610 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 610 A C 2.139 179.728 177.584 0.007 0.000 1.193 610 A CA 2.009 54.049 52.037 0.006 0.000 0.629 610 A CB -0.466 18.537 19.000 0.006 0.000 0.826 610 A HN 0.574 nan 8.150 nan 0.000 0.447 611 Q N -1.292 118.512 119.800 0.007 0.000 2.226 611 Q HA -0.278 4.061 4.340 -0.001 0.000 0.204 611 Q C 2.195 178.198 176.000 0.005 0.000 0.975 611 Q CA 1.849 57.656 55.803 0.006 0.000 0.866 611 Q CB -0.097 28.644 28.738 0.005 0.000 0.915 611 Q HN 0.749 nan 8.270 nan 0.000 0.440 612 Q N 0.042 119.845 119.800 0.005 0.000 2.046 612 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 612 Q C 1.786 177.789 176.000 0.006 0.000 0.975 612 Q CA 1.986 57.792 55.803 0.005 0.000 0.836 612 Q CB -0.469 28.272 28.738 0.004 0.000 0.896 612 Q HN 0.408 nan 8.270 nan 0.000 0.428 613 A N 0.231 123.055 122.820 0.007 0.000 1.902 613 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 613 A C 2.155 179.746 177.584 0.011 0.000 1.181 613 A CA 1.342 53.384 52.037 0.009 0.000 0.623 613 A CB -0.806 18.199 19.000 0.009 0.000 0.818 613 A HN 0.461 nan 8.150 nan 0.000 0.443 614 L N -1.102 120.126 121.223 0.010 0.000 2.079 614 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 614 L C 2.851 179.723 176.870 0.004 0.000 1.081 614 L CA 1.419 56.263 54.840 0.008 0.000 0.752 614 L CB -0.340 41.724 42.059 0.007 0.000 0.896 614 L HN 0.349 nan 8.230 nan 0.000 0.433 615 R N -0.606 119.897 120.500 0.005 0.000 2.115 615 R HA -0.087 4.252 4.340 -0.001 0.000 0.226 615 R C 2.176 178.484 176.300 0.013 0.000 1.100 615 R CA 0.867 56.971 56.100 0.006 0.000 0.980 615 R CB -0.048 30.255 30.300 0.005 0.000 0.875 615 R HN 0.240 nan 8.270 nan 0.000 0.445 616 I N 0.922 121.500 120.570 0.013 0.000 2.252 616 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 616 I C 2.197 178.330 176.117 0.026 0.000 1.102 616 I CA 1.397 62.706 61.300 0.015 0.000 1.385 616 I CB -0.814 37.192 38.000 0.010 0.000 1.064 616 I HN 0.207 nan 8.210 nan 0.000 0.414 617 L N 0.370 121.610 121.223 0.030 0.000 2.201 617 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 617 L C 2.189 179.103 176.870 0.073 0.000 1.105 617 L CA 1.055 55.924 54.840 0.049 0.000 0.775 617 L CB -0.633 41.449 42.059 0.039 0.000 0.913 617 L HN 0.306 nan 8.230 nan 0.000 0.440 618 N N 0.516 119.242 118.700 0.044 0.000 2.188 618 N HA -0.195 4.544 4.740 -0.001 0.000 0.184 618 N C 1.971 177.545 175.510 0.108 0.000 1.018 618 N CA 1.103 54.184 53.050 0.051 0.000 0.858 618 N CB 0.005 38.497 38.487 0.007 0.000 0.989 618 N HN 0.097 nan 8.380 nan 0.000 0.426 619 R N -0.408 120.135 120.500 0.071 0.000 2.075 619 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 619 R C 1.892 178.233 176.300 0.068 0.000 1.126 619 R CA 1.867 58.003 56.100 0.060 0.000 0.963 619 R CB -0.541 29.776 30.300 0.029 0.000 0.858 619 R HN 0.487 nan 8.270 nan 0.000 0.435 620 T N -1.996 112.601 114.554 0.071 0.000 2.833 620 T HA -0.209 4.140 4.350 -0.001 0.000 0.269 620 T C 1.812 176.569 174.700 0.096 0.000 1.054 620 T CA 1.152 63.288 62.100 0.061 0.000 1.135 620 T CB -0.576 68.323 68.868 0.053 0.000 0.869 620 T HN 0.382 nan 8.240 nan 0.000 0.466 621 Y N 2.368 122.678 120.300 0.018 0.000 2.181 621 Y HA -0.078 4.472 4.550 -0.001 0.000 0.288 621 Y C 2.223 178.147 175.900 0.040 0.000 1.146 621 Y CA 1.788 59.904 58.100 0.026 0.000 1.164 621 Y CB -0.626 37.846 38.460 0.021 0.000 0.982 621 Y HN 0.314 nan 8.280 nan 0.000 0.515 622 D N -0.325 120.161 120.400 0.144 0.000 2.097 622 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 622 D C 2.234 178.569 176.300 0.058 0.000 0.984 622 D CA 1.560 55.613 54.000 0.089 0.000 0.826 622 D CB -0.432 40.434 40.800 0.110 0.000 0.973 622 D HN 0.376 nan 8.370 nan 0.000 0.460 623 A N 0.484 123.329 122.820 0.042 0.000 1.948 623 A HA -0.057 4.262 4.320 -0.001 0.000 0.220 623 A C 2.368 179.999 177.584 0.078 0.000 1.177 623 A CA 2.420 54.478 52.037 0.036 0.000 0.636 623 A CB -1.093 17.892 19.000 -0.024 0.000 0.815 623 A HN 0.350 nan 8.150 nan 0.000 0.449 624 A N 0.170 122.991 122.820 0.001 0.000 1.930 624 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 624 A C 2.480 180.046 177.584 -0.030 0.000 1.175 624 A CA 2.175 54.195 52.037 -0.027 0.000 0.627 624 A CB -0.877 18.062 19.000 -0.102 0.000 0.815 624 A HN 0.936 nan 8.150 nan 0.000 0.443 625 S N -1.590 114.058 115.700 -0.086 0.000 2.406 625 S HA -0.194 4.276 4.470 -0.001 0.000 0.228 625 S C 1.897 176.529 174.600 0.054 0.000 1.020 625 S CA 1.199 59.362 58.200 -0.061 0.000 0.965 625 S CB -0.852 62.281 63.200 -0.112 0.000 0.798 625 S HN 0.641 nan 8.310 nan 0.000 0.488 626 Y N 2.524 122.822 120.300 -0.002 0.000 2.181 626 Y HA -0.039 4.510 4.550 -0.002 0.000 0.288 626 Y C 1.989 177.942 175.900 0.087 0.000 1.146 626 Y CA 1.474 59.605 58.100 0.053 0.000 1.164 626 Y CB -0.416 38.085 38.460 0.069 0.000 0.982 626 Y HN 0.177 nan 8.280 nan 0.000 0.515 627 L N -1.055 120.334 121.223 0.277 0.000 2.083 627 L HA -0.271 4.069 4.340 -0.001 0.000 0.209 627 L C 2.828 179.750 176.870 0.085 0.000 1.083 627 L CA 1.296 56.246 54.840 0.184 0.000 0.752 627 L CB -0.847 41.306 42.059 0.157 0.000 0.899 627 L HN 0.444 nan 8.230 nan 0.000 0.433 628 C N 0.122 119.471 119.300 0.082 0.000 2.446 628 C HA -0.154 4.306 4.460 -0.001 0.000 0.277 628 C C 2.494 177.606 174.990 0.203 0.000 1.275 628 C CA 0.928 60.029 59.018 0.139 0.000 1.727 628 C CB -0.709 27.095 27.740 0.105 0.000 2.010 628 C HN 0.536 nan 8.230 nan 0.000 0.486 629 D N 0.744 121.181 120.400 0.062 0.000 2.097 629 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 629 D C 2.388 178.719 176.300 0.051 0.000 0.989 629 D CA 1.773 55.791 54.000 0.031 0.000 0.827 629 D CB -0.636 40.111 40.800 -0.089 0.000 0.966 629 D HN 0.585 nan 8.370 nan 0.000 0.456 630 A N 1.136 123.918 122.820 -0.063 0.000 1.908 630 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 630 A C 2.331 179.881 177.584 -0.057 0.000 1.181 630 A CA 2.452 54.439 52.037 -0.083 0.000 0.627 630 A CB -0.767 18.167 19.000 -0.109 0.000 0.818 630 A HN 0.248 nan 8.150 nan 0.000 0.445 631 A N -1.358 121.458 122.820 -0.008 0.000 1.933 631 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 631 A C 1.938 179.425 177.584 -0.161 0.000 1.175 631 A CA 1.538 53.527 52.037 -0.080 0.000 0.628 631 A CB -0.710 18.242 19.000 -0.081 0.000 0.814 631 A HN 0.470 nan 8.150 nan 0.000 0.444 632 F N 0.473 120.383 119.950 -0.066 0.000 2.206 632 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 632 F C 2.013 177.774 175.800 -0.065 0.000 1.090 632 F CA 1.506 59.468 58.000 -0.063 0.000 1.323 632 F CB -0.165 38.802 39.000 -0.056 0.000 1.028 632 F HN 0.201 nan 8.300 nan 0.000 0.492 633 D N -0.139 120.309 120.400 0.079 0.000 2.144 633 D HA -0.167 4.472 4.640 -0.001 0.000 0.200 633 D C 2.105 178.367 176.300 -0.063 0.000 0.978 633 D CA 1.084 55.094 54.000 0.016 0.000 0.833 633 D CB -0.280 40.534 40.800 0.023 0.000 0.961 633 D HN 0.271 nan 8.370 nan 0.000 0.470 634 E N 0.601 120.735 120.200 -0.110 0.000 2.072 634 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 634 E C 2.027 178.566 176.600 -0.102 0.000 0.985 634 E CA 0.620 56.948 56.400 -0.119 0.000 0.801 634 E CB -0.128 29.496 29.700 -0.127 0.000 0.750 634 E HN -0.023 nan 8.360 nan 0.000 0.452 635 V N 0.884 120.717 119.914 -0.135 0.000 2.343 635 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 635 V C 1.931 177.965 176.094 -0.101 0.000 1.051 635 V CA 1.697 63.906 62.300 -0.153 0.000 1.036 635 V CB -0.556 31.110 31.823 -0.263 0.000 0.654 635 V HN 0.255 nan 8.190 nan 0.000 0.451 639 A N 0.832 123.699 122.820 0.079 0.000 1.933 639 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 639 A C 2.124 179.926 177.584 0.364 0.000 1.175 639 A CA 1.884 54.030 52.037 0.180 0.000 0.628 639 A CB -1.163 17.762 19.000 -0.125 0.000 0.814 639 A HN 0.640 nan 8.150 nan 0.000 0.444 640 C N -0.772 118.647 119.300 0.198 0.000 2.446 640 C HA 0.291 4.750 4.460 -0.001 0.000 0.277 640 C C 2.159 177.240 174.990 0.152 0.000 1.275 640 C CA -0.140 58.987 59.018 0.180 0.000 1.727 640 C CB -1.566 26.240 27.740 0.109 0.000 2.010 640 C HN 0.686 nan 8.230 nan 0.000 0.486 644 S N 1.161 116.837 115.700 -0.041 0.000 2.368 644 S HA -0.081 4.389 4.470 -0.001 0.000 0.224 644 S C 2.474 177.038 174.600 -0.060 0.000 1.029 644 S CA 1.902 60.088 58.200 -0.024 0.000 0.988 644 S CB -0.185 63.030 63.200 0.025 0.000 0.838 644 S HN 0.543 nan 8.310 nan 0.000 0.462 645 S N 0.966 116.617 115.700 -0.082 0.000 2.359 645 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 645 S C 1.125 175.620 174.600 -0.175 0.000 1.035 645 S CA 1.280 59.425 58.200 -0.091 0.000 1.018 645 S CB -0.745 62.409 63.200 -0.078 0.000 0.876 645 S HN 0.513 nan 8.310 nan 0.000 0.448 649 R N 0.656 121.180 120.500 0.040 0.000 2.115 649 R HA 0.168 4.507 4.340 -0.001 0.000 0.230 649 R C 2.608 178.995 176.300 0.145 0.000 1.111 649 R CA 0.937 57.107 56.100 0.116 0.000 0.976 649 R CB -0.122 30.231 30.300 0.088 0.000 0.870 649 R HN 0.226 nan 8.270 nan 0.000 0.445 650 R N -0.351 120.121 120.500 -0.047 0.000 2.073 650 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 650 R C 1.900 178.260 176.300 0.099 0.000 1.134 650 R CA 1.660 57.720 56.100 -0.067 0.000 0.952 650 R CB -0.333 29.819 30.300 -0.247 0.000 0.850 650 R HN 0.279 nan 8.270 nan 0.000 0.433 651 Y N 0.384 120.713 120.300 0.049 0.000 2.181 651 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 651 Y C 2.232 178.145 175.900 0.022 0.000 1.146 651 Y CA 1.026 59.136 58.100 0.016 0.000 1.164 651 Y CB -0.213 38.226 38.460 -0.035 0.000 0.982 651 Y HN 0.055 nan 8.280 nan 0.000 0.515 652 L N -1.233 120.084 121.223 0.158 0.000 2.046 652 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 652 L C 1.607 178.375 176.870 -0.170 0.000 1.077 652 L CA 1.831 56.646 54.840 -0.042 0.000 0.747 652 L CB -0.661 41.319 42.059 -0.133 0.000 0.896 652 L HN 0.256 nan 8.230 nan 0.000 0.432 653 W N -1.032 120.314 121.300 0.077 0.000 2.584 653 W HA 0.054 4.713 4.660 -0.001 0.000 0.264 653 W C 2.193 178.770 176.519 0.096 0.000 1.264 653 W CA 0.402 57.801 57.345 0.091 0.000 1.306 653 W CB -0.079 29.450 29.460 0.114 0.000 1.110 653 W HN 0.042 nan 8.180 nan 0.000 0.606 654 L N 0.245 121.625 121.223 0.262 0.000 2.418 654 L HA -0.045 4.294 4.340 -0.001 0.000 0.218 654 L C 2.422 179.329 176.870 0.063 0.000 1.125 654 L CA 0.688 55.604 54.840 0.127 0.000 0.835 654 L CB -0.563 41.532 42.059 0.060 0.000 0.953 654 L HN -0.064 nan 8.230 nan 0.000 0.454 655 K N 0.665 121.098 120.400 0.055 0.000 2.032 655 K HA -0.236 4.084 4.320 -0.001 0.000 0.218 655 K C 0.638 177.243 176.600 0.009 0.000 1.054 655 K CA 2.063 58.366 56.287 0.026 0.000 0.941 655 K CB 0.072 32.568 32.500 -0.007 0.000 0.720 655 K HN 0.262 nan 8.250 nan 0.000 0.449 656 D N -0.202 120.197 120.400 -0.001 0.000 2.427 656 D HA 0.037 4.677 4.640 -0.001 0.000 0.224 656 D C -0.693 175.620 176.300 0.021 0.000 1.157 656 D CA -0.035 53.965 54.000 0.001 0.000 0.828 656 D CB -0.112 40.678 40.800 -0.016 0.000 0.974 656 D HN 0.142 nan 8.370 nan 0.000 0.498 657 C N 1.807 121.124 119.300 0.029 0.000 2.373 657 C HA 0.181 4.640 4.460 -0.001 0.000 0.354 657 C C 1.039 176.028 174.990 -0.002 0.000 1.249 657 C CA -0.750 58.283 59.018 0.025 0.000 1.784 657 C CB -0.762 26.991 27.740 0.020 0.000 2.408 657 C HN 0.113 nan 8.230 nan 0.000 0.542 658 K N 6.883 127.282 120.400 -0.001 0.000 2.652 658 K HA 0.194 4.513 4.320 -0.001 0.000 0.239 658 K C 0.089 176.676 176.600 -0.021 0.000 1.235 658 K CA 0.472 56.754 56.287 -0.009 0.000 1.191 658 K CB -0.544 31.953 32.500 -0.004 0.000 1.348 658 K HN 0.797 nan 8.250 nan 0.000 0.239 659 I N -3.272 117.279 120.570 -0.031 0.000 3.074 659 I HA 0.386 4.556 4.170 -0.001 0.000 0.310 659 I C 0.167 176.261 176.117 -0.039 0.000 1.153 659 I CA -1.275 59.998 61.300 -0.044 0.000 0.993 659 I CB 1.891 39.846 38.000 -0.074 0.000 1.237 659 I HN 0.018 nan 8.210 nan 0.000 0.443 660 S N 2.156 117.833 115.700 -0.039 0.000 2.576 660 S HA 0.287 4.756 4.470 -0.001 0.000 0.272 660 S C -1.541 173.039 174.600 -0.034 0.000 1.352 660 S CA -0.602 57.580 58.200 -0.030 0.000 1.021 660 S CB 0.272 63.455 63.200 -0.027 0.000 0.887 660 S HN 0.704 nan 8.310 nan 0.000 0.542 661 P HA -0.067 nan 4.420 nan 0.000 0.218 661 P C 1.440 178.725 177.300 -0.025 0.000 1.149 661 P CA 1.642 64.731 63.100 -0.018 0.000 0.817 661 P CB -0.325 31.373 31.700 -0.003 0.000 0.785 662 A N 0.256 123.061 122.820 -0.024 0.000 1.930 662 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 662 A C 2.478 180.037 177.584 -0.042 0.000 1.175 662 A CA 1.940 53.962 52.037 -0.025 0.000 0.627 662 A CB -1.420 17.569 19.000 -0.018 0.000 0.815 662 A HN 0.164 nan 8.150 nan 0.000 0.443 663 S N -0.177 115.490 115.700 -0.056 0.000 2.383 663 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 663 S C 1.915 176.444 174.600 -0.118 0.000 1.026 663 S CA 1.515 59.666 58.200 -0.083 0.000 0.981 663 S CB -0.197 62.949 63.200 -0.091 0.000 0.818 663 S HN 0.619 nan 8.310 nan 0.000 0.472 664 K N 1.374 121.709 120.400 -0.110 0.000 2.097 664 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 664 K C 1.860 178.387 176.600 -0.120 0.000 1.050 664 K CA 1.270 57.478 56.287 -0.132 0.000 0.938 664 K CB -0.268 32.179 32.500 -0.089 0.000 0.718 664 K HN 0.404 nan 8.250 nan 0.000 0.442 665 N N 0.811 119.464 118.700 -0.079 0.000 2.084 665 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 665 N C 1.844 177.319 175.510 -0.058 0.000 1.030 665 N CA 0.917 53.930 53.050 -0.062 0.000 0.849 665 N CB -0.008 38.464 38.487 -0.025 0.000 1.012 665 N HN 0.120 nan 8.380 nan 0.000 0.423 666 K N 1.424 121.793 120.400 -0.051 0.000 2.032 666 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 666 K C 1.985 178.567 176.600 -0.030 0.000 1.048 666 K CA 1.069 57.334 56.287 -0.035 0.000 0.927 666 K CB -0.104 32.373 32.500 -0.038 0.000 0.712 666 K HN 0.124 nan 8.250 nan 0.000 0.441 667 L N 0.207 121.386 121.223 -0.075 0.000 2.083 667 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 667 L C 2.405 179.358 176.870 0.138 0.000 1.083 667 L CA 1.443 56.261 54.840 -0.037 0.000 0.752 667 L CB -0.544 41.275 42.059 -0.400 0.000 0.899 667 L HN 0.279 nan 8.230 nan 0.000 0.433 668 T N -0.514 114.046 114.554 0.009 0.000 2.821 668 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 668 T C 1.657 176.313 174.700 -0.073 0.000 1.046 668 T CA 1.608 63.653 62.100 -0.092 0.000 1.139 668 T CB -0.113 68.524 68.868 -0.384 0.000 0.871 668 T HN 0.355 nan 8.240 nan 0.000 0.454 669 V N -0.833 119.064 119.914 -0.028 0.000 3.647 669 V HA 0.637 4.756 4.120 -0.001 0.000 0.279 669 V C 0.989 177.105 176.094 0.037 0.000 1.314 669 V CA -0.548 61.756 62.300 0.007 0.000 1.125 669 V CB -1.282 30.551 31.823 0.016 0.000 0.907 669 V HN 0.351 nan 8.190 nan 0.000 0.434 670 A N 1.535 124.386 122.820 0.052 0.000 2.448 670 A HA 0.546 4.866 4.320 -0.001 0.000 0.239 670 A C -2.053 175.585 177.584 0.090 0.000 1.080 670 A CA -0.743 51.339 52.037 0.074 0.000 0.779 670 A CB -0.643 18.416 19.000 0.099 0.000 1.026 670 A HN 0.457 nan 8.150 nan 0.000 0.499 671 P HA 0.231 nan 4.420 nan 0.000 0.271 671 P C -0.767 176.636 177.300 0.171 0.000 1.218 671 P CA 0.045 63.225 63.100 0.133 0.000 0.780 671 P CB 0.287 32.056 31.700 0.115 0.000 0.901 672 F N 3.280 123.222 119.950 -0.014 0.000 2.404 672 F HA 0.318 4.845 4.527 -0.001 0.000 0.339 672 F C 0.881 176.683 175.800 0.003 0.000 1.105 672 F CA -0.335 57.576 58.000 -0.148 0.000 1.087 672 F CB 1.081 39.806 39.000 -0.458 0.000 1.143 672 F HN 0.119 nan 8.300 nan 0.000 0.491 673 K N 3.966 124.014 120.400 -0.586 0.000 2.402 673 K HA 0.360 4.679 4.320 -0.001 0.000 0.204 673 K C 0.465 176.704 176.600 -0.601 0.000 1.056 673 K CA 0.461 56.514 56.287 -0.391 0.000 1.069 673 K CB 0.125 32.545 32.500 -0.132 0.000 0.888 673 K HN 0.951 nan 8.250 nan 0.000 0.546 674 G N 0.029 107.877 108.800 -1.586 0.000 2.781 674 G HA2 0.028 3.987 3.960 -0.001 0.000 0.683 674 G HA3 0.028 3.987 3.960 -0.001 0.000 0.683 674 G C 0.570 175.291 174.900 -0.298 0.000 1.390 674 G CA -0.043 44.554 45.100 -0.838 0.000 0.850 674 G HN 0.506 nan 8.290 nan 0.000 0.557 675 G N -1.494 107.257 108.800 -0.082 0.000 5.045 675 G HA2 0.217 4.176 3.960 -0.001 0.000 0.229 675 G HA3 0.217 4.176 3.960 -0.001 0.000 0.229 675 G C 1.233 176.132 174.900 -0.001 0.000 1.440 675 G CA 1.807 46.892 45.100 -0.024 0.000 0.936 675 G HN 3.128 nan 8.290 nan 0.000 0.690 676 T N -1.792 112.765 114.554 0.006 0.000 2.916 676 T HA 0.701 5.050 4.350 -0.001 0.000 0.292 676 T C 1.027 175.749 174.700 0.037 0.000 1.055 676 T CA 0.116 62.217 62.100 0.002 0.000 1.009 676 T CB 2.148 71.013 68.868 -0.005 0.000 1.118 676 T HN 0.739 nan 8.240 nan 0.000 0.497 677 L N 0.246 121.383 121.223 -0.143 0.000 2.079 677 L HA 0.177 4.516 4.340 -0.001 0.000 0.210 677 L C 1.385 177.942 176.870 -0.521 0.000 1.081 677 L CA 1.866 56.438 54.840 -0.447 0.000 0.752 677 L CB -0.909 40.692 42.059 -0.763 0.000 0.896 677 L HN 0.846 nan 8.230 nan 0.000 0.433 678 F N -1.576 118.363 119.950 -0.018 0.000 2.706 678 F HA 0.377 4.903 4.527 -0.001 0.000 0.313 678 F C 1.527 177.312 175.800 -0.024 0.000 1.096 678 F CA -0.277 57.706 58.000 -0.027 0.000 1.219 678 F CB -0.543 38.412 39.000 -0.075 0.000 1.051 678 F HN -0.048 nan 8.300 nan 0.000 0.568 679 G N 0.330 109.203 108.800 0.122 0.000 2.349 679 G HA2 0.290 4.249 3.960 -0.001 0.000 0.232 679 G HA3 0.290 4.249 3.960 -0.001 0.000 0.232 679 G C 1.154 176.112 174.900 0.095 0.000 1.240 679 G CA 0.602 45.751 45.100 0.081 0.000 0.870 679 G HN 0.703 nan 8.290 nan 0.000 0.528 680 G N 1.246 110.129 108.800 0.138 0.000 2.284 680 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.230 680 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.230 680 G C 1.063 176.040 174.900 0.128 0.000 1.021 680 G CA 1.185 46.361 45.100 0.128 0.000 0.619 680 G HN 0.994 nan 8.290 nan 0.000 0.510 681 E N -0.386 119.879 120.200 0.109 0.000 2.391 681 E HA 0.376 4.725 4.350 -0.001 0.000 0.206 681 E C 2.218 178.831 176.600 0.022 0.000 0.851 681 E CA 1.082 57.528 56.400 0.077 0.000 1.059 681 E CB 0.014 29.763 29.700 0.082 0.000 1.065 681 E HN 0.573 nan 8.360 nan 0.000 0.512 682 V N 1.115 121.005 119.914 -0.039 0.000 2.278 682 V HA -0.354 3.765 4.120 -0.001 0.000 0.251 682 V C 1.501 177.476 176.094 -0.199 0.000 1.062 682 V CA 2.848 65.039 62.300 -0.182 0.000 1.038 682 V CB -0.472 31.193 31.823 -0.264 0.000 0.646 682 V HN 0.486 nan 8.190 nan 0.000 0.447 683 H N -0.018 119.050 119.070 -0.003 0.000 2.489 683 H HA -0.070 4.486 4.556 -0.001 0.000 0.293 683 H C 2.127 177.448 175.328 -0.013 0.000 1.066 683 H CA 1.411 57.454 56.048 -0.008 0.000 1.305 683 H CB -0.157 29.605 29.762 -0.001 0.000 1.386 683 H HN 0.448 nan 8.280 nan 0.000 0.551 684 K N -0.046 120.404 120.400 0.084 0.000 2.486 684 K HA 0.035 4.354 4.320 -0.001 0.000 0.194 684 K C 1.196 177.799 176.600 0.004 0.000 1.033 684 K CA 0.525 56.838 56.287 0.042 0.000 1.004 684 K CB 0.664 33.184 32.500 0.035 0.000 0.798 684 K HN 0.183 nan 8.250 nan 0.000 0.495 685 V N 0.097 119.998 119.914 -0.022 0.000 3.305 685 V HA 0.251 4.371 4.120 -0.001 0.000 0.247 685 V C -0.608 175.455 176.094 -0.052 0.000 1.426 685 V CA 0.039 62.311 62.300 -0.047 0.000 1.162 685 V CB 0.793 32.567 31.823 -0.081 0.000 0.961 685 V HN 0.018 nan 8.190 nan 0.000 0.449 686 I N 2.529 123.062 120.570 -0.061 0.000 2.468 686 I HA 0.348 4.517 4.170 -0.001 0.000 0.285 686 I C -0.437 175.666 176.117 -0.023 0.000 1.039 686 I CA -0.619 60.648 61.300 -0.056 0.000 1.074 686 I CB 1.917 39.862 38.000 -0.092 0.000 1.228 686 I HN 0.172 nan 8.210 nan 0.000 0.436 687 K N 6.415 126.820 120.400 0.009 0.000 2.168 687 K HA 0.389 4.709 4.320 -0.001 0.000 0.258 687 K C -0.304 176.320 176.600 0.041 0.000 1.010 687 K CA -0.781 55.534 56.287 0.048 0.000 0.929 687 K CB 1.082 33.603 32.500 0.035 0.000 0.998 687 K HN 0.381 nan 8.250 nan 0.000 0.479 688 K N 2.209 122.657 120.400 0.080 0.000 2.109 688 K HA 0.265 4.585 4.320 -0.001 0.000 0.243 688 K C -0.364 176.257 176.600 0.035 0.000 1.006 688 K CA -0.426 55.897 56.287 0.059 0.000 0.917 688 K CB 0.632 33.193 32.500 0.101 0.000 1.081 688 K HN 0.593 nan 8.250 nan 0.000 0.468 689 R N 0.000 120.514 120.500 0.024 0.000 2.786 689 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 689 R CA 0.000 56.109 56.100 0.015 0.000 0.921 689 R CB 0.000 30.306 30.300 0.011 0.000 0.687 689 R HN 0.000 nan 8.270 nan 0.000 0.535