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 2zjt_1_B DATA FIRST_RESID 486 DATA SEQUENCE FTDPRKSELY VVEGDXXXXX XXXXXXXMFQ AILPLRGKXX XXXXXXXDRV DATA SEQUENCE LKNTEVQAII TALGTGIHDE FDIGKLRYHK IVLMADADVD GQHISTLLLT DATA SEQUENCE LLFRFMRPLI ENGHVFLAQP PLYKLKWQRS DPEFAYSDRE RDGLLEAGLK DATA SEQUENCE AGKKINKEDG IQRYKGLGEM DAKELWETTM DPSVRVLRQV TLDDAAAADE DATA SEQUENCE LFSILM 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 486 F HA 0.000 nan 4.527 nan 0.000 0.279 486 F C 0.000 175.788 175.800 -0.020 0.000 0.967 486 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 486 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 487 T N 0.296 114.650 114.554 -0.333 0.000 3.264 487 T HA 0.193 4.514 4.350 -0.048 0.000 0.257 487 T C 0.113 174.681 174.700 -0.221 0.000 0.976 487 T CA -0.145 61.642 62.100 -0.523 0.000 0.908 487 T CB -0.829 67.394 68.868 -1.075 0.000 1.082 487 T HN 0.343 nan 8.240 nan 0.000 0.567 488 D N 1.887 122.213 120.400 -0.124 0.000 2.424 488 D HA 0.080 4.692 4.640 -0.048 0.000 0.244 488 D C -1.390 174.855 176.300 -0.092 0.000 1.134 488 D CA -1.647 52.297 54.000 -0.094 0.000 0.881 488 D CB 1.678 42.444 40.800 -0.056 0.000 1.191 488 D HN 0.025 nan 8.370 nan 0.000 0.445 489 P HA -0.225 nan 4.420 nan 0.000 0.222 489 P C 0.925 178.173 177.300 -0.086 0.000 1.159 489 P CA 2.068 65.075 63.100 -0.155 0.000 0.920 489 P CB -0.020 31.591 31.700 -0.148 0.000 0.793 490 R N -0.668 119.775 120.500 -0.096 0.000 2.313 490 R HA 0.104 4.415 4.340 -0.048 0.000 0.199 490 R C 0.924 177.151 176.300 -0.123 0.000 0.958 490 R CA 0.761 56.762 56.100 -0.166 0.000 1.047 490 R CB -0.342 29.828 30.300 -0.218 0.000 0.955 490 R HN 0.216 nan 8.270 nan 0.000 0.481 491 K N 0.823 121.213 120.400 -0.017 0.000 2.501 491 K HA 0.143 4.435 4.320 -0.048 0.000 0.204 491 K C -0.591 176.058 176.600 0.082 0.000 1.067 491 K CA -0.141 56.168 56.287 0.037 0.000 1.060 491 K CB 1.485 33.995 32.500 0.017 0.000 0.873 491 K HN 0.179 nan 8.250 nan 0.000 0.540 492 S N 0.401 116.176 115.700 0.124 0.000 2.599 492 S HA 0.526 4.967 4.470 -0.048 0.000 0.294 492 S C -0.839 173.919 174.600 0.263 0.000 1.094 492 S CA -1.033 57.287 58.200 0.200 0.000 0.931 492 S CB 2.086 65.501 63.200 0.359 0.000 1.093 492 S HN 0.078 nan 8.310 nan 0.000 0.488 493 E N 0.084 120.396 120.200 0.186 0.000 2.343 493 E HA 0.575 4.897 4.350 -0.048 0.000 0.270 493 E C -1.705 174.802 176.600 -0.155 0.000 0.895 493 E CA -0.962 55.482 56.400 0.073 0.000 0.767 493 E CB 2.106 31.763 29.700 -0.071 0.000 1.248 493 E HN 0.426 nan 8.360 nan 0.000 0.440 494 L N 2.364 123.350 121.223 -0.396 0.000 2.294 494 L HA 0.396 4.707 4.340 -0.048 0.000 0.283 494 L C -1.774 174.914 176.870 -0.303 0.000 1.015 494 L CA -0.396 54.074 54.840 -0.617 0.000 0.831 494 L CB 0.224 41.744 42.059 -0.899 0.000 1.217 494 L HN 0.486 nan 8.230 nan 0.000 0.420 495 Y N 3.634 123.761 120.300 -0.288 0.000 2.308 495 Y HA 0.550 5.071 4.550 -0.047 0.000 0.329 495 Y C -0.014 175.795 175.900 -0.152 0.000 1.111 495 Y CA -0.288 57.697 58.100 -0.192 0.000 1.179 495 Y CB 1.834 40.186 38.460 -0.181 0.000 1.201 495 Y HN 0.318 nan 8.280 nan 0.000 0.483 496 V N 5.258 125.182 119.914 0.016 0.000 2.284 496 V HA 0.189 4.280 4.120 -0.048 0.000 0.274 496 V C -0.702 175.412 176.094 0.032 0.000 1.023 496 V CA -0.913 61.389 62.300 0.003 0.000 0.808 496 V CB 0.896 32.703 31.823 -0.027 0.000 1.035 496 V HN 0.479 nan 8.190 nan 0.000 0.445 497 V N 4.628 124.565 119.914 0.038 0.000 2.387 497 V HA 0.194 4.285 4.120 -0.048 0.000 0.260 497 V C 0.643 176.746 176.094 0.014 0.000 1.054 497 V CA -0.306 62.011 62.300 0.028 0.000 0.967 497 V CB 0.491 32.320 31.823 0.011 0.000 1.036 497 V HN 0.869 nan 8.190 nan 0.000 0.481 498 E N 4.200 124.408 120.200 0.014 0.000 1.893 498 E HA 0.387 4.708 4.350 -0.048 0.000 0.269 498 E C 0.813 177.418 176.600 0.008 0.000 1.129 498 E CA -0.113 56.294 56.400 0.012 0.000 0.904 498 E CB 0.944 30.653 29.700 0.015 0.000 1.077 498 E HN 0.834 nan 8.360 nan 0.000 0.407 499 G N 2.342 111.146 108.800 0.008 0.000 2.630 499 G HA2 0.260 4.191 3.960 -0.048 0.000 0.223 499 G HA3 0.260 4.191 3.960 -0.048 0.000 0.223 499 G C -0.099 174.804 174.900 0.005 0.000 1.434 499 G CA -0.047 45.056 45.100 0.004 0.000 1.057 499 G HN 0.577 nan 8.290 nan 0.000 0.570 514 F N 4.990 124.761 119.950 -0.298 0.000 2.421 514 F HA 0.619 5.119 4.527 -0.046 0.000 0.358 514 F C -0.420 175.349 175.800 -0.051 0.000 1.115 514 F CA 0.093 57.855 58.000 -0.397 0.000 1.160 514 F CB 0.670 39.282 39.000 -0.647 0.000 1.123 514 F HN 0.611 nan 8.300 nan 0.000 0.508 515 Q N 6.090 125.455 119.800 -0.725 0.000 2.341 515 Q HA 0.585 4.896 4.340 -0.048 0.000 0.268 515 Q C -0.736 174.807 176.000 -0.761 0.000 1.013 515 Q CA -0.993 54.479 55.803 -0.552 0.000 0.798 515 Q CB 1.949 30.580 28.738 -0.179 0.000 1.253 515 Q HN 0.766 nan 8.270 nan 0.000 0.457 516 A N 3.651 126.064 122.820 -0.678 0.000 2.293 516 A HA 0.775 5.066 4.320 -0.048 0.000 0.302 516 A C -0.474 176.990 177.584 -0.200 0.000 1.119 516 A CA -0.456 51.342 52.037 -0.399 0.000 0.823 516 A CB 0.633 19.486 19.000 -0.244 0.000 1.097 516 A HN 0.760 nan 8.150 nan 0.000 0.491 517 I N 1.249 121.756 120.570 -0.105 0.000 2.533 517 I HA 0.424 4.565 4.170 -0.048 0.000 0.290 517 I C -1.394 174.702 176.117 -0.035 0.000 1.056 517 I CA -0.614 60.652 61.300 -0.058 0.000 1.057 517 I CB 1.914 39.876 38.000 -0.063 0.000 1.240 517 I HN 0.389 nan 8.210 nan 0.000 0.423 518 L N 8.088 129.293 121.223 -0.029 0.000 2.422 518 L HA 0.712 5.024 4.340 -0.048 0.000 0.264 518 L C -2.577 174.289 176.870 -0.006 0.000 0.984 518 L CA -1.663 53.166 54.840 -0.017 0.000 0.819 518 L CB 2.772 44.812 42.059 -0.032 0.000 1.330 518 L HN 0.294 nan 8.230 nan 0.000 0.410 519 P HA 0.545 nan 4.420 nan 0.000 0.285 519 P C -1.788 175.518 177.300 0.009 0.000 1.280 519 P CA -0.710 62.393 63.100 0.006 0.000 0.862 519 P CB 2.582 34.286 31.700 0.008 0.000 1.153 520 L N 1.168 122.398 121.223 0.012 0.000 2.580 520 L HA 0.462 4.773 4.340 -0.048 0.000 0.266 520 L C -0.721 176.161 176.870 0.020 0.000 0.955 520 L CA -0.445 54.404 54.840 0.016 0.000 0.886 520 L CB 1.568 43.636 42.059 0.014 0.000 1.263 520 L HN 0.301 nan 8.230 nan 0.000 0.406 521 R N 2.677 123.191 120.500 0.023 0.000 2.598 521 R HA 0.698 5.010 4.340 -0.048 0.000 0.279 521 R C 0.196 176.517 176.300 0.035 0.000 0.984 521 R CA -0.589 55.526 56.100 0.025 0.000 0.999 521 R CB 1.405 31.718 30.300 0.021 0.000 1.114 521 R HN 0.886 nan 8.270 nan 0.000 0.493 522 G N 2.974 111.795 108.800 0.035 0.000 2.272 522 G HA2 0.017 3.949 3.960 -0.048 0.000 0.274 522 G HA3 0.017 3.949 3.960 -0.048 0.000 0.274 522 G C -0.273 174.662 174.900 0.058 0.000 1.136 522 G CA 0.299 45.430 45.100 0.052 0.000 1.098 522 G HN 0.286 nan 8.290 nan 0.000 0.425 534 R N 0.176 120.742 120.500 0.110 0.000 2.552 534 R HA 0.142 4.453 4.340 -0.048 0.000 0.314 534 R C 2.047 178.392 176.300 0.074 0.000 1.041 534 R CA 0.148 56.298 56.100 0.084 0.000 1.076 534 R CB 0.528 30.867 30.300 0.065 0.000 1.290 534 R HN 0.071 nan 8.270 nan 0.000 0.563 535 V N -1.826 118.141 119.914 0.088 0.000 2.720 535 V HA -0.144 3.947 4.120 -0.048 0.000 0.256 535 V C 1.668 177.795 176.094 0.056 0.000 1.082 535 V CA 1.357 63.700 62.300 0.072 0.000 1.101 535 V CB -0.553 31.314 31.823 0.073 0.000 0.693 535 V HN 0.312 nan 8.190 nan 0.000 0.479 536 L N -0.314 120.944 121.223 0.058 0.000 2.551 536 L HA -0.080 4.232 4.340 -0.048 0.000 0.230 536 L C 2.398 179.271 176.870 0.006 0.000 1.163 536 L CA 1.500 56.350 54.840 0.016 0.000 0.826 536 L CB -0.531 41.507 42.059 -0.037 0.000 0.943 536 L HN 0.374 nan 8.230 nan 0.000 0.452 537 K N -0.998 119.414 120.400 0.021 0.000 2.358 537 K HA 0.067 4.359 4.320 -0.048 0.000 0.200 537 K C 0.581 177.193 176.600 0.021 0.000 1.030 537 K CA -0.274 56.023 56.287 0.017 0.000 1.097 537 K CB 0.179 32.691 32.500 0.020 0.000 0.862 537 K HN 0.119 nan 8.250 nan 0.000 0.534 538 N N 2.039 120.755 118.700 0.027 0.000 2.475 538 N HA -0.056 4.655 4.740 -0.048 0.000 0.267 538 N C 0.966 176.489 175.510 0.022 0.000 1.169 538 N CA 0.496 53.562 53.050 0.028 0.000 0.947 538 N CB 1.426 39.934 38.487 0.034 0.000 1.061 538 N HN 0.125 nan 8.380 nan 0.000 0.466 539 T N 1.491 116.057 114.554 0.020 0.000 2.737 539 T HA -0.188 4.133 4.350 -0.048 0.000 0.269 539 T C 1.184 175.895 174.700 0.019 0.000 1.040 539 T CA 1.416 63.527 62.100 0.018 0.000 1.142 539 T CB -0.212 68.667 68.868 0.018 0.000 0.861 539 T HN 0.654 nan 8.240 nan 0.000 0.456 540 E N 0.687 120.899 120.200 0.020 0.000 2.106 540 E HA -0.042 4.279 4.350 -0.048 0.000 0.192 540 E C 2.448 179.059 176.600 0.019 0.000 0.984 540 E CA 1.137 57.549 56.400 0.019 0.000 0.806 540 E CB -0.277 29.435 29.700 0.019 0.000 0.750 540 E HN 0.436 nan 8.360 nan 0.000 0.458 541 V N 1.425 121.352 119.914 0.022 0.000 2.358 541 V HA -0.253 3.839 4.120 -0.048 0.000 0.246 541 V C 2.242 178.348 176.094 0.020 0.000 1.047 541 V CA 1.689 64.003 62.300 0.023 0.000 1.035 541 V CB -0.531 31.309 31.823 0.029 0.000 0.658 541 V HN 0.219 nan 8.190 nan 0.000 0.452 542 Q N -0.091 119.719 119.800 0.016 0.000 2.170 542 Q HA -0.172 4.139 4.340 -0.048 0.000 0.203 542 Q C 2.398 178.409 176.000 0.018 0.000 0.976 542 Q CA 1.718 57.527 55.803 0.011 0.000 0.858 542 Q CB -0.371 28.371 28.738 0.008 0.000 0.907 542 Q HN 0.693 nan 8.270 nan 0.000 0.433 543 A N 0.783 123.616 122.820 0.020 0.000 1.898 543 A HA -0.143 4.148 4.320 -0.048 0.000 0.216 543 A C 2.000 179.601 177.584 0.027 0.000 1.181 543 A CA 1.003 53.055 52.037 0.025 0.000 0.620 543 A CB -0.500 18.514 19.000 0.023 0.000 0.819 543 A HN 0.287 nan 8.150 nan 0.000 0.442 544 I N -0.311 120.270 120.570 0.019 0.000 2.252 544 I HA -0.234 3.907 4.170 -0.048 0.000 0.245 544 I C 2.234 178.371 176.117 0.033 0.000 1.102 544 I CA 1.212 62.519 61.300 0.012 0.000 1.385 544 I CB -0.303 37.700 38.000 0.005 0.000 1.064 544 I HN 0.290 nan 8.210 nan 0.000 0.414 545 I N 0.198 120.790 120.570 0.037 0.000 2.315 545 I HA -0.228 3.913 4.170 -0.048 0.000 0.248 545 I C 2.513 178.658 176.117 0.047 0.000 1.117 545 I CA 1.363 62.691 61.300 0.048 0.000 1.404 545 I CB -0.545 37.473 38.000 0.030 0.000 1.071 545 I HN 0.222 nan 8.210 nan 0.000 0.419 546 T N 0.922 115.499 114.554 0.038 0.000 2.701 546 T HA -0.133 4.188 4.350 -0.048 0.000 0.263 546 T C 2.103 176.842 174.700 0.066 0.000 1.040 546 T CA 1.437 63.559 62.100 0.038 0.000 1.147 546 T CB -0.378 68.510 68.868 0.032 0.000 0.865 546 T HN 0.454 nan 8.240 nan 0.000 0.426 547 A N 1.092 123.966 122.820 0.089 0.000 2.032 547 A HA -0.036 4.255 4.320 -0.048 0.000 0.221 547 A C 2.212 179.953 177.584 0.262 0.000 1.165 547 A CA 1.231 53.368 52.037 0.167 0.000 0.645 547 A CB -0.902 18.175 19.000 0.129 0.000 0.807 547 A HN 0.511 nan 8.150 nan 0.000 0.453 548 L N -1.509 119.819 121.223 0.175 0.000 2.313 548 L HA 0.071 4.382 4.340 -0.048 0.000 0.214 548 L C 2.018 178.945 176.870 0.095 0.000 1.119 548 L CA 0.616 55.574 54.840 0.198 0.000 0.809 548 L CB -0.435 41.709 42.059 0.142 0.000 0.933 548 L HN 0.571 nan 8.230 nan 0.000 0.449 549 G N 0.051 108.881 108.800 0.049 0.000 2.186 549 G HA2 -0.402 3.530 3.960 -0.048 0.000 0.266 549 G HA3 -0.402 3.530 3.960 -0.048 0.000 0.266 549 G C 0.998 175.844 174.900 -0.090 0.000 0.982 549 G CA 0.946 46.035 45.100 -0.019 0.000 0.670 549 G HN 0.438 nan 8.290 nan 0.000 0.533 550 T N -1.880 112.597 114.554 -0.128 0.000 3.100 550 T HA 0.482 4.804 4.350 -0.048 0.000 0.253 550 T C 1.893 176.400 174.700 -0.322 0.000 1.118 550 T CA 1.213 63.104 62.100 -0.348 0.000 1.058 550 T CB 0.421 68.885 68.868 -0.674 0.000 0.953 550 T HN 2.339 nan 8.240 nan 0.000 0.515 551 G N 0.802 109.534 108.800 -0.113 0.000 2.760 551 G HA2 -0.042 3.890 3.960 -0.048 0.000 0.246 551 G HA3 -0.042 3.890 3.960 -0.048 0.000 0.246 551 G C -0.835 174.115 174.900 0.084 0.000 1.359 551 G CA -0.295 44.781 45.100 -0.040 0.000 0.861 551 G HN 0.811 nan 8.290 nan 0.000 0.541 552 I N -0.874 119.762 120.570 0.110 0.000 3.074 552 I HA 0.667 4.809 4.170 -0.048 0.000 0.310 552 I C 1.215 177.472 176.117 0.233 0.000 1.153 552 I CA 0.117 61.524 61.300 0.178 0.000 0.993 552 I CB 1.956 39.942 38.000 -0.024 0.000 1.237 552 I HN 1.297 nan 8.210 nan 0.000 0.443 553 H N 2.308 121.456 119.070 0.130 0.000 1.452 553 H HA -0.308 4.222 4.556 -0.043 0.000 0.090 553 H C 0.272 175.675 175.328 0.125 0.000 0.740 553 H CA 1.945 58.074 56.048 0.135 0.000 1.901 553 H CB -0.620 29.179 29.762 0.063 0.000 2.257 553 H HN 0.738 nan 8.280 nan 0.000 0.961 554 D N 0.596 121.091 120.400 0.159 0.000 2.224 554 D HA -0.057 4.554 4.640 -0.048 0.000 0.205 554 D C 1.481 177.827 176.300 0.076 0.000 0.965 554 D CA 1.472 55.499 54.000 0.044 0.000 0.852 554 D CB -0.230 40.486 40.800 -0.141 0.000 0.947 554 D HN 0.412 nan 8.370 nan 0.000 0.494 555 E N -0.082 120.164 120.200 0.077 0.000 2.476 555 E HA 0.054 4.375 4.350 -0.048 0.000 0.191 555 E C 0.107 176.750 176.600 0.072 0.000 1.064 555 E CA -0.377 56.052 56.400 0.049 0.000 0.866 555 E CB -0.317 29.388 29.700 0.009 0.000 0.952 555 E HN 0.159 nan 8.360 nan 0.000 0.492 556 F N 2.039 122.011 119.950 0.036 0.000 2.578 556 F HA 0.055 4.556 4.527 -0.044 0.000 0.381 556 F C 0.079 175.896 175.800 0.028 0.000 1.069 556 F CA 0.072 58.095 58.000 0.039 0.000 1.231 556 F CB 0.494 39.529 39.000 0.058 0.000 1.086 556 F HN -0.185 nan 8.300 nan 0.000 0.564 557 D N 6.604 126.581 120.400 -0.706 0.000 2.421 557 D HA 0.107 4.718 4.640 -0.048 0.000 0.254 557 D C 0.618 176.581 176.300 -0.561 0.000 1.238 557 D CA -0.428 53.323 54.000 -0.415 0.000 0.919 557 D CB 0.792 41.455 40.800 -0.229 0.000 1.152 557 D HN 0.541 nan 8.370 nan 0.000 0.552 558 I N 3.202 123.592 120.570 -0.299 0.000 2.657 558 I HA -0.018 4.124 4.170 -0.048 0.000 0.261 558 I C 1.994 178.056 176.117 -0.091 0.000 1.212 558 I CA 1.487 62.728 61.300 -0.098 0.000 1.453 558 I CB -0.029 38.090 38.000 0.198 0.000 1.092 558 I HN 0.566 nan 8.210 nan 0.000 0.452 559 G N -0.083 108.657 108.800 -0.100 0.000 2.422 559 G HA2 -0.223 3.708 3.960 -0.048 0.000 0.218 559 G HA3 -0.223 3.708 3.960 -0.048 0.000 0.218 559 G C 1.514 176.354 174.900 -0.100 0.000 1.146 559 G CA 0.366 45.423 45.100 -0.072 0.000 0.769 559 G HN 0.409 nan 8.290 nan 0.000 0.547 560 K N 0.011 120.321 120.400 -0.150 0.000 2.469 560 K HA 0.226 4.517 4.320 -0.048 0.000 0.201 560 K C -0.069 176.444 176.600 -0.146 0.000 1.028 560 K CA -0.595 55.608 56.287 -0.140 0.000 1.170 560 K CB 0.255 32.671 32.500 -0.141 0.000 0.874 560 K HN 0.208 nan 8.250 nan 0.000 0.507 561 L N 1.576 122.711 121.223 -0.145 0.000 2.455 561 L HA 0.007 4.319 4.340 -0.048 0.000 0.272 561 L C 1.088 177.884 176.870 -0.124 0.000 1.174 561 L CA 0.627 55.396 54.840 -0.118 0.000 0.869 561 L CB 0.523 42.507 42.059 -0.125 0.000 1.130 561 L HN 0.045 nan 8.230 nan 0.000 0.474 562 R N 3.190 123.611 120.500 -0.132 0.000 2.334 562 R HA 0.143 4.454 4.340 -0.048 0.000 0.212 562 R C -0.902 175.051 176.300 -0.578 0.000 0.897 562 R CA 0.056 55.956 56.100 -0.333 0.000 1.056 562 R CB 0.269 30.330 30.300 -0.398 0.000 1.046 562 R HN 0.638 nan 8.270 nan 0.000 0.513 563 Y N -0.754 119.532 120.300 -0.023 0.000 2.346 563 Y HA 0.186 4.709 4.550 -0.046 0.000 0.332 563 Y C 0.930 176.823 175.900 -0.012 0.000 0.985 563 Y CA -0.828 57.271 58.100 -0.001 0.000 1.112 563 Y CB 1.360 39.812 38.460 -0.012 0.000 1.170 563 Y HN -0.007 nan 8.280 nan 0.000 0.447 564 H N 2.400 121.502 119.070 0.053 0.000 2.319 564 H HA 0.008 4.536 4.556 -0.046 0.000 0.299 564 H C -0.148 175.260 175.328 0.133 0.000 1.092 564 H CA 1.242 57.321 56.048 0.052 0.000 1.302 564 H CB 0.527 30.327 29.762 0.064 0.000 1.373 564 H HN 0.475 nan 8.280 nan 0.000 0.497 565 K N 0.802 121.220 120.400 0.030 0.000 2.259 565 K HA 0.416 4.707 4.320 -0.048 0.000 0.252 565 K C -1.148 175.420 176.600 -0.053 0.000 0.936 565 K CA -0.608 55.623 56.287 -0.093 0.000 0.810 565 K CB 2.487 34.763 32.500 -0.373 0.000 1.143 565 K HN 0.129 nan 8.250 nan 0.000 0.427 566 I N 3.192 123.767 120.570 0.009 0.000 2.437 566 I HA 0.202 4.343 4.170 -0.048 0.000 0.279 566 I C -0.758 175.304 176.117 -0.091 0.000 1.028 566 I CA -0.969 60.297 61.300 -0.058 0.000 1.142 566 I CB 1.609 39.627 38.000 0.030 0.000 1.266 566 I HN 0.137 nan 8.210 nan 0.000 0.461 567 V N 6.998 126.709 119.914 -0.337 0.000 2.383 567 V HA 0.372 4.463 4.120 -0.048 0.000 0.275 567 V C 0.263 176.179 176.094 -0.297 0.000 1.036 567 V CA -0.461 61.588 62.300 -0.419 0.000 0.889 567 V CB 1.635 32.829 31.823 -1.048 0.000 0.985 567 V HN 0.480 nan 8.190 nan 0.000 0.459 568 L N 5.893 127.040 121.223 -0.127 0.000 2.275 568 L HA 0.614 4.925 4.340 -0.048 0.000 0.288 568 L C -0.243 176.611 176.870 -0.026 0.000 1.046 568 L CA -0.195 54.609 54.840 -0.059 0.000 0.805 568 L CB 1.414 43.454 42.059 -0.032 0.000 1.193 568 L HN 0.643 nan 8.230 nan 0.000 0.426 569 M N 4.066 123.675 119.600 0.015 0.000 2.134 569 M HA 0.720 5.172 4.480 -0.048 0.000 0.310 569 M C -0.988 175.324 176.300 0.020 0.000 0.966 569 M CA -0.082 55.240 55.300 0.037 0.000 0.922 569 M CB 1.585 34.244 32.600 0.098 0.000 1.537 569 M HN 0.758 nan 8.290 nan 0.000 0.424 570 A N 2.822 125.649 122.820 0.011 0.000 2.529 570 A HA 0.717 5.008 4.320 -0.048 0.000 0.296 570 A C -1.874 175.711 177.584 0.002 0.000 1.205 570 A CA -0.852 51.188 52.037 0.006 0.000 0.671 570 A CB 1.198 20.204 19.000 0.009 0.000 1.301 570 A HN 0.642 nan 8.150 nan 0.000 0.450 571 D N 1.058 121.457 120.400 -0.001 0.000 2.280 571 D HA 0.501 5.112 4.640 -0.048 0.000 0.243 571 D C 0.492 176.793 176.300 0.000 0.000 1.129 571 D CA 0.436 54.434 54.000 -0.003 0.000 0.848 571 D CB 1.647 42.441 40.800 -0.009 0.000 1.107 571 D HN 0.643 nan 8.370 nan 0.000 0.471 572 A N 2.416 125.237 122.820 0.002 0.000 2.370 572 A HA 0.009 4.300 4.320 -0.048 0.000 0.238 572 A C 0.953 178.538 177.584 0.002 0.000 1.289 572 A CA -0.063 51.977 52.037 0.005 0.000 0.885 572 A CB -0.007 18.997 19.000 0.006 0.000 0.961 572 A HN 0.538 nan 8.150 nan 0.000 0.499 573 D N -1.435 118.963 120.400 -0.003 0.000 2.498 573 D HA 0.139 4.751 4.640 -0.048 0.000 0.223 573 D C 0.289 176.584 176.300 -0.010 0.000 1.125 573 D CA 0.297 54.294 54.000 -0.006 0.000 0.835 573 D CB 0.117 40.911 40.800 -0.010 0.000 1.086 573 D HN 0.144 nan 8.370 nan 0.000 0.510 574 V N 1.011 120.916 119.914 -0.015 0.000 3.234 574 V HA 0.195 4.286 4.120 -0.048 0.000 0.317 574 V C 0.768 176.830 176.094 -0.054 0.000 1.147 574 V CA -0.501 61.780 62.300 -0.032 0.000 1.037 574 V CB 1.491 33.294 31.823 -0.033 0.000 1.148 574 V HN -0.129 nan 8.190 nan 0.000 0.455 575 D N 1.383 121.719 120.400 -0.107 0.000 3.643 575 D HA -0.261 4.350 4.640 -0.048 0.000 0.495 575 D C 1.081 177.284 176.300 -0.162 0.000 0.524 575 D CA 3.064 56.920 54.000 -0.240 0.000 1.287 575 D CB -0.946 39.647 40.800 -0.345 0.000 0.324 575 D HN 1.296 nan 8.370 nan 0.000 0.229 576 G N -2.029 106.745 108.800 -0.043 0.000 4.706 576 G HA2 0.197 4.129 3.960 -0.048 0.000 0.223 576 G HA3 0.197 4.129 3.960 -0.048 0.000 0.223 576 G C -0.497 174.556 174.900 0.255 0.000 0.812 576 G CA 0.589 45.802 45.100 0.188 0.000 1.222 576 G HN 0.364 nan 8.290 nan 0.000 0.732 577 Q N -0.440 119.436 119.800 0.127 0.000 2.461 577 Q HA -0.281 4.030 4.340 -0.048 0.000 0.273 577 Q C 1.103 177.222 176.000 0.198 0.000 1.163 577 Q CA 0.877 56.745 55.803 0.109 0.000 0.929 577 Q CB -1.323 27.456 28.738 0.067 0.000 1.334 577 Q HN 0.652 nan 8.270 nan 0.000 0.499 578 H N -0.223 118.866 119.070 0.032 0.000 2.501 578 H HA -0.185 4.377 4.556 0.010 0.000 0.296 578 H C 1.926 177.297 175.328 0.070 0.000 1.115 578 H CA 1.817 57.900 56.048 0.059 0.000 1.242 578 H CB -0.169 29.624 29.762 0.052 0.000 1.363 578 H HN 0.727 nan 8.280 nan 0.000 0.537 579 I N -3.972 116.696 120.570 0.164 0.000 3.526 579 I HA 0.109 4.250 4.170 -0.048 0.000 0.294 579 I C 2.091 178.238 176.117 0.049 0.000 1.229 579 I CA 0.623 61.978 61.300 0.092 0.000 1.408 579 I CB -0.035 38.005 38.000 0.066 0.000 1.127 579 I HN -0.018 nan 8.210 nan 0.000 0.439 580 S N 0.756 116.486 115.700 0.051 0.000 2.489 580 S HA -0.018 4.424 4.470 -0.048 0.000 0.228 580 S C 1.803 176.405 174.600 0.004 0.000 0.995 580 S CA 1.467 59.678 58.200 0.019 0.000 0.934 580 S CB -0.316 62.895 63.200 0.018 0.000 0.771 580 S HN 0.490 nan 8.310 nan 0.000 0.522 581 T N 1.926 116.496 114.554 0.027 0.000 3.037 581 T HA 0.230 4.552 4.350 -0.048 0.000 0.252 581 T C 1.515 176.200 174.700 -0.026 0.000 1.073 581 T CA 0.095 62.201 62.100 0.009 0.000 1.091 581 T CB 0.049 68.944 68.868 0.046 0.000 0.935 581 T HN 0.275 nan 8.240 nan 0.000 0.488 582 L N 1.084 122.299 121.223 -0.013 0.000 2.095 582 L HA 0.165 4.477 4.340 -0.048 0.000 0.204 582 L C 2.111 178.873 176.870 -0.180 0.000 1.080 582 L CA 1.578 56.331 54.840 -0.144 0.000 0.759 582 L CB -0.910 41.151 42.059 0.004 0.000 0.914 582 L HN 0.236 nan 8.230 nan 0.000 0.439 583 L N 0.237 121.415 121.223 -0.076 0.000 2.027 583 L HA -0.156 4.155 4.340 -0.048 0.000 0.206 583 L C 2.518 179.351 176.870 -0.061 0.000 1.074 583 L CA 1.573 56.382 54.840 -0.052 0.000 0.745 583 L CB -0.600 41.447 42.059 -0.019 0.000 0.898 583 L HN 0.197 nan 8.230 nan 0.000 0.433 584 L N -0.593 120.592 121.223 -0.064 0.000 1.990 584 L HA -0.299 4.012 4.340 -0.048 0.000 0.213 584 L C 2.641 179.467 176.870 -0.075 0.000 1.072 584 L CA 2.331 57.134 54.840 -0.062 0.000 0.755 584 L CB -1.110 40.901 42.059 -0.080 0.000 0.889 584 L HN 0.586 nan 8.230 nan 0.000 0.432 585 T N -2.137 112.325 114.554 -0.152 0.000 2.684 585 T HA -0.238 4.083 4.350 -0.048 0.000 0.267 585 T C 1.844 176.445 174.700 -0.165 0.000 1.036 585 T CA 1.128 63.122 62.100 -0.176 0.000 1.148 585 T CB -0.610 68.042 68.868 -0.360 0.000 0.863 585 T HN 0.058 nan 8.240 nan 0.000 0.436 586 L N 1.208 122.316 121.223 -0.191 0.000 1.997 586 L HA -0.039 4.273 4.340 -0.048 0.000 0.216 586 L C 2.735 179.610 176.870 0.010 0.000 1.074 586 L CA 1.672 56.464 54.840 -0.079 0.000 0.763 586 L CB -0.952 41.121 42.059 0.023 0.000 0.890 586 L HN 0.344 nan 8.230 nan 0.000 0.434 587 L N -2.395 118.845 121.223 0.029 0.000 2.012 587 L HA -0.281 4.030 4.340 -0.048 0.000 0.210 587 L C 2.474 179.354 176.870 0.017 0.000 1.073 587 L CA 1.434 56.303 54.840 0.048 0.000 0.748 587 L CB -0.824 41.263 42.059 0.047 0.000 0.891 587 L HN 0.209 nan 8.230 nan 0.000 0.431 588 F N 1.686 121.550 119.950 -0.144 0.000 2.161 588 F HA -0.225 4.290 4.527 -0.019 0.000 0.300 588 F C 2.205 177.879 175.800 -0.210 0.000 1.089 588 F CA 1.473 59.373 58.000 -0.167 0.000 1.282 588 F CB -0.051 38.853 39.000 -0.160 0.000 1.010 588 F HN 0.067 nan 8.300 nan 0.000 0.485 589 R N -1.708 118.618 120.500 -0.289 0.000 2.865 589 R HA 0.289 4.600 4.340 -0.048 0.000 0.370 589 R C -0.486 175.459 176.300 -0.592 0.000 1.168 589 R CA 0.020 55.810 56.100 -0.516 0.000 1.058 589 R CB -0.882 29.115 30.300 -0.505 0.000 1.419 589 R HN 0.384 nan 8.270 nan 0.000 0.580 590 F N -0.390 119.428 119.950 -0.220 0.000 2.958 590 F HA 0.244 4.748 4.527 -0.038 0.000 0.418 590 F C 0.365 176.083 175.800 -0.136 0.000 0.961 590 F CA -0.490 57.415 58.000 -0.157 0.000 0.919 590 F CB 0.927 39.877 39.000 -0.083 0.000 1.395 590 F HN -0.011 nan 8.300 nan 0.000 0.545 591 M N 0.154 119.710 119.600 -0.074 0.000 4.752 591 M HA 0.201 4.652 4.480 -0.048 0.000 0.582 591 M C 0.908 176.915 176.300 -0.489 0.000 2.135 591 M CA -0.002 55.068 55.300 -0.384 0.000 0.515 591 M CB 0.640 33.265 32.600 0.042 0.000 1.472 591 M HN -0.065 nan 8.290 nan 0.000 0.624 592 R N 2.090 122.335 120.500 -0.425 0.000 2.119 592 R HA -0.140 4.171 4.340 -0.048 0.000 0.246 592 R C -1.091 175.042 176.300 -0.278 0.000 1.146 592 R CA 2.165 58.065 56.100 -0.333 0.000 0.962 592 R CB -0.805 29.235 30.300 -0.434 0.000 0.863 592 R HN 0.189 nan 8.270 nan 0.000 0.442 593 P HA -0.136 nan 4.420 nan 0.000 0.223 593 P C 0.912 178.214 177.300 0.004 0.000 1.144 593 P CA 1.078 64.065 63.100 -0.188 0.000 0.783 593 P CB -0.027 31.570 31.700 -0.172 0.000 0.771 594 L N -1.728 119.493 121.223 -0.004 0.000 2.141 594 L HA -0.119 4.192 4.340 -0.048 0.000 0.209 594 L C 2.201 179.169 176.870 0.162 0.000 1.094 594 L CA 1.265 56.257 54.840 0.253 0.000 0.763 594 L CB -0.515 41.682 42.059 0.229 0.000 0.908 594 L HN -0.004 nan 8.230 nan 0.000 0.437 595 I N -0.554 120.041 120.570 0.041 0.000 2.277 595 I HA -0.212 3.930 4.170 -0.048 0.000 0.243 595 I C 2.380 178.477 176.117 -0.034 0.000 1.094 595 I CA 0.988 62.292 61.300 0.007 0.000 1.393 595 I CB -0.186 37.837 38.000 0.039 0.000 1.078 595 I HN 0.187 nan 8.210 nan 0.000 0.417 596 E N 0.994 121.175 120.200 -0.031 0.000 2.085 596 E HA -0.204 4.118 4.350 -0.048 0.000 0.194 596 E C 1.284 177.842 176.600 -0.071 0.000 0.994 596 E CA 1.085 57.459 56.400 -0.044 0.000 0.801 596 E CB -0.156 29.519 29.700 -0.040 0.000 0.743 596 E HN 0.450 nan 8.360 nan 0.000 0.453 597 N N 0.113 118.764 118.700 -0.081 0.000 2.501 597 N HA -0.011 4.700 4.740 -0.048 0.000 0.195 597 N C 0.363 175.668 175.510 -0.342 0.000 1.213 597 N CA 0.819 53.764 53.050 -0.174 0.000 0.864 597 N CB 0.816 39.224 38.487 -0.132 0.000 0.999 597 N HN 0.208 nan 8.380 nan 0.000 0.454 598 G N 1.230 109.887 108.800 -0.239 0.000 2.314 598 G HA2 -0.264 3.668 3.960 -0.048 0.000 0.292 598 G HA3 -0.264 3.668 3.960 -0.048 0.000 0.292 598 G C 0.499 175.284 174.900 -0.191 0.000 1.059 598 G CA 0.129 45.084 45.100 -0.241 0.000 0.982 598 G HN 0.504 nan 8.290 nan 0.000 0.505 599 H N -1.485 117.614 119.070 0.048 0.000 2.557 599 H HA 0.182 4.709 4.556 -0.049 0.000 0.281 599 H C 1.761 177.220 175.328 0.217 0.000 0.990 599 H CA 0.718 56.859 56.048 0.155 0.000 1.278 599 H CB 0.400 30.245 29.762 0.139 0.000 1.451 599 H HN 0.345 nan 8.280 nan 0.000 0.516 600 V N 1.843 121.848 119.914 0.151 0.000 2.881 600 V HA 0.138 4.229 4.120 -0.048 0.000 0.303 600 V C -0.171 175.869 176.094 -0.090 0.000 1.070 600 V CA 0.511 62.860 62.300 0.082 0.000 1.074 600 V CB 0.616 32.435 31.823 -0.006 0.000 1.012 600 V HN 0.029 nan 8.190 nan 0.000 0.482 601 F N 1.849 121.736 119.950 -0.105 0.000 2.711 601 F HA 0.634 5.134 4.527 -0.045 0.000 0.313 601 F C -0.593 175.126 175.800 -0.134 0.000 1.141 601 F CA -0.797 57.126 58.000 -0.129 0.000 0.941 601 F CB 1.755 40.651 39.000 -0.174 0.000 1.349 601 F HN 0.154 nan 8.300 nan 0.000 0.464 602 L N 1.877 123.151 121.223 0.086 0.000 2.362 602 L HA 0.806 5.117 4.340 -0.048 0.000 0.275 602 L C -0.756 176.122 176.870 0.013 0.000 0.998 602 L CA -1.023 53.825 54.840 0.014 0.000 0.820 602 L CB 1.900 43.952 42.059 -0.012 0.000 1.270 602 L HN 0.705 nan 8.230 nan 0.000 0.415 603 A N 2.824 125.636 122.820 -0.013 0.000 2.288 603 A HA 0.517 4.809 4.320 -0.048 0.000 0.320 603 A C -0.603 176.978 177.584 -0.004 0.000 1.217 603 A CA -0.476 51.551 52.037 -0.015 0.000 0.840 603 A CB 1.241 20.261 19.000 0.033 0.000 1.179 603 A HN 0.624 nan 8.150 nan 0.000 0.504 604 Q N 2.472 122.257 119.800 -0.026 0.000 2.360 604 Q HA 0.356 4.667 4.340 -0.048 0.000 0.254 604 Q C -2.512 173.558 176.000 0.117 0.000 0.975 604 Q CA -1.801 54.017 55.803 0.026 0.000 0.912 604 Q CB 1.211 29.957 28.738 0.014 0.000 1.212 604 Q HN 0.447 nan 8.270 nan 0.000 0.452 605 P HA 0.217 nan 4.420 nan 0.000 0.272 605 P C -2.561 174.871 177.300 0.221 0.000 1.240 605 P CA -1.265 61.907 63.100 0.119 0.000 0.791 605 P CB 0.016 31.706 31.700 -0.016 0.000 0.978 606 P HA 0.134 nan 4.420 nan 0.000 0.275 606 P C -0.037 177.214 177.300 -0.081 0.000 1.228 606 P CA 0.098 62.993 63.100 -0.342 0.000 0.786 606 P CB 0.379 31.883 31.700 -0.327 0.000 0.927 607 L N 1.384 122.532 121.223 -0.125 0.000 2.556 607 L HA 0.248 4.559 4.340 -0.048 0.000 0.226 607 L C 0.072 176.775 176.870 -0.279 0.000 1.089 607 L CA 0.798 55.503 54.840 -0.225 0.000 0.864 607 L CB -0.431 41.311 42.059 -0.529 0.000 1.067 607 L HN 0.399 nan 8.230 nan 0.000 0.477 608 Y N -1.526 118.855 120.300 0.134 0.000 2.562 608 Y HA 0.455 4.978 4.550 -0.045 0.000 0.345 608 Y C -0.178 175.677 175.900 -0.074 0.000 1.045 608 Y CA -1.227 56.854 58.100 -0.033 0.000 1.028 608 Y CB 1.839 40.249 38.460 -0.083 0.000 1.297 608 Y HN -0.316 nan 8.280 nan 0.000 0.463 609 K N 2.589 122.907 120.400 -0.136 0.000 2.535 609 K HA 0.468 4.759 4.320 -0.048 0.000 0.253 609 K C -2.052 174.308 176.600 -0.401 0.000 0.953 609 K CA -0.746 55.305 56.287 -0.393 0.000 0.863 609 K CB 0.868 33.112 32.500 -0.426 0.000 1.111 609 K HN 0.518 nan 8.250 nan 0.000 0.431 610 L N 4.854 125.813 121.223 -0.440 0.000 2.268 610 L HA 0.264 4.575 4.340 -0.048 0.000 0.289 610 L C 0.049 176.536 176.870 -0.639 0.000 1.064 610 L CA 0.174 54.669 54.840 -0.574 0.000 0.824 610 L CB 0.803 42.519 42.059 -0.572 0.000 1.202 610 L HN 0.469 nan 8.230 nan 0.000 0.433 611 K N 3.712 123.793 120.400 -0.531 0.000 2.480 611 K HA 0.077 4.369 4.320 -0.048 0.000 0.241 611 K C -0.680 175.728 176.600 -0.319 0.000 1.261 611 K CA -0.262 55.817 56.287 -0.346 0.000 1.193 611 K CB -0.199 32.159 32.500 -0.238 0.000 1.598 611 K HN 0.376 nan 8.250 nan 0.000 0.278 612 W N 1.278 122.527 121.300 -0.085 0.000 2.314 612 W HA -0.097 4.535 4.660 -0.048 0.000 0.339 612 W C 1.722 178.216 176.519 -0.042 0.000 1.293 612 W CA -0.206 57.105 57.345 -0.057 0.000 1.288 612 W CB 0.227 29.660 29.460 -0.045 0.000 1.186 612 W HN 0.469 nan 8.180 nan 0.000 0.566 613 Q N 1.541 121.461 119.800 0.199 0.000 2.152 613 Q HA -0.167 4.144 4.340 -0.048 0.000 0.206 613 Q C 1.204 177.264 176.000 0.100 0.000 0.985 613 Q CA 1.848 57.714 55.803 0.105 0.000 0.863 613 Q CB -0.026 28.766 28.738 0.090 0.000 0.904 613 Q HN 0.440 nan 8.270 nan 0.000 0.422 614 R N -1.172 119.406 120.500 0.129 0.000 2.569 614 R HA 0.332 4.643 4.340 -0.048 0.000 0.429 614 R C -1.234 175.113 176.300 0.078 0.000 0.994 614 R CA -0.030 56.120 56.100 0.083 0.000 1.089 614 R CB 1.143 31.475 30.300 0.053 0.000 1.420 614 R HN -0.060 nan 8.270 nan 0.000 0.615 615 S N -0.228 115.546 115.700 0.123 0.000 2.569 615 S HA 0.294 4.735 4.470 -0.048 0.000 0.280 615 S C -1.078 173.605 174.600 0.140 0.000 1.111 615 S CA -1.028 57.221 58.200 0.083 0.000 0.887 615 S CB 2.117 65.308 63.200 -0.015 0.000 1.095 615 S HN 0.091 nan 8.310 nan 0.000 0.476 616 D N 3.907 124.372 120.400 0.109 0.000 2.525 616 D HA 0.105 4.716 4.640 -0.048 0.000 0.235 616 D C -1.881 174.538 176.300 0.199 0.000 1.137 616 D CA -0.289 53.794 54.000 0.139 0.000 0.868 616 D CB 0.224 41.103 40.800 0.132 0.000 1.180 616 D HN 0.228 nan 8.370 nan 0.000 0.465 617 P HA 0.015 nan 4.420 nan 0.000 0.270 617 P C -0.490 176.844 177.300 0.056 0.000 1.227 617 P CA 0.162 63.298 63.100 0.060 0.000 0.788 617 P CB 1.081 32.694 31.700 -0.146 0.000 0.926 618 E N -0.266 119.901 120.200 -0.055 0.000 2.312 618 E HA 0.549 4.870 4.350 -0.048 0.000 0.267 618 E C -1.052 175.382 176.600 -0.276 0.000 0.894 618 E CA -0.528 55.905 56.400 0.054 0.000 0.773 618 E CB 1.311 31.204 29.700 0.321 0.000 1.241 618 E HN 0.301 nan 8.360 nan 0.000 0.432 619 F N 0.745 120.758 119.950 0.105 0.000 2.508 619 F HA 0.653 5.151 4.527 -0.048 0.000 0.325 619 F C 0.065 175.828 175.800 -0.061 0.000 1.090 619 F CA -0.828 57.168 58.000 -0.006 0.000 0.945 619 F CB 1.879 40.817 39.000 -0.103 0.000 1.156 619 F HN 0.414 nan 8.300 nan 0.000 0.463 620 A N 1.834 124.692 122.820 0.065 0.000 2.365 620 A HA 0.659 4.950 4.320 -0.048 0.000 0.318 620 A C -1.267 176.256 177.584 -0.102 0.000 1.091 620 A CA -0.460 51.637 52.037 0.099 0.000 0.763 620 A CB 0.543 19.697 19.000 0.257 0.000 1.248 620 A HN 0.816 nan 8.150 nan 0.000 0.442 621 Y N 1.118 121.517 120.300 0.165 0.000 2.467 621 Y HA 0.268 4.788 4.550 -0.049 0.000 0.250 621 Y C 1.018 176.946 175.900 0.047 0.000 1.155 621 Y CA 0.695 58.843 58.100 0.082 0.000 1.249 621 Y CB 0.605 39.103 38.460 0.062 0.000 1.146 621 Y HN 0.696 nan 8.280 nan 0.000 0.524 622 S N -2.175 113.647 115.700 0.204 0.000 2.550 622 S HA 0.259 4.701 4.470 -0.048 0.000 0.270 622 S C -0.269 174.477 174.600 0.244 0.000 1.145 622 S CA -0.913 57.385 58.200 0.163 0.000 0.852 622 S CB 1.793 65.082 63.200 0.149 0.000 1.119 622 S HN -0.037 nan 8.310 nan 0.000 0.465 623 D N 1.420 121.966 120.400 0.245 0.000 2.116 623 D HA -0.162 4.449 4.640 -0.048 0.000 0.193 623 D C 1.892 178.298 176.300 0.176 0.000 0.998 623 D CA 1.637 55.818 54.000 0.302 0.000 0.836 623 D CB -0.286 40.633 40.800 0.199 0.000 0.951 623 D HN 0.688 nan 8.370 nan 0.000 0.449 624 R N 0.977 121.556 120.500 0.131 0.000 2.094 624 R HA -0.189 4.123 4.340 -0.048 0.000 0.239 624 R C 2.102 178.467 176.300 0.107 0.000 1.137 624 R CA 1.811 57.969 56.100 0.097 0.000 0.943 624 R CB -0.225 30.125 30.300 0.082 0.000 0.850 624 R HN 0.181 nan 8.270 nan 0.000 0.433 625 E N 0.125 120.410 120.200 0.141 0.000 2.209 625 E HA -0.248 4.074 4.350 -0.048 0.000 0.196 625 E C 2.111 178.796 176.600 0.141 0.000 0.993 625 E CA 0.984 57.475 56.400 0.151 0.000 0.819 625 E CB -0.010 29.808 29.700 0.198 0.000 0.745 625 E HN 0.307 nan 8.360 nan 0.000 0.477 626 R N 0.577 121.162 120.500 0.141 0.000 2.082 626 R HA -0.159 4.152 4.340 -0.048 0.000 0.228 626 R C 1.741 178.042 176.300 0.002 0.000 1.140 626 R CA 2.068 58.191 56.100 0.038 0.000 0.920 626 R CB -0.293 29.925 30.300 -0.136 0.000 0.828 626 R HN 0.182 nan 8.270 nan 0.000 0.430 627 D N -0.585 119.809 120.400 -0.009 0.000 2.172 627 D HA -0.176 4.436 4.640 -0.048 0.000 0.196 627 D C 1.693 178.016 176.300 0.038 0.000 0.999 627 D CA 1.684 55.682 54.000 -0.002 0.000 0.856 627 D CB -0.536 40.266 40.800 0.004 0.000 0.934 627 D HN 0.601 nan 8.370 nan 0.000 0.453 628 G N 0.242 109.077 108.800 0.059 0.000 2.408 628 G HA2 -0.137 3.794 3.960 -0.048 0.000 0.215 628 G HA3 -0.137 3.794 3.960 -0.048 0.000 0.215 628 G C 1.593 176.549 174.900 0.093 0.000 1.156 628 G CA 0.015 45.157 45.100 0.069 0.000 0.793 628 G HN 0.137 nan 8.290 nan 0.000 0.535 629 L N -0.041 121.256 121.223 0.123 0.000 2.056 629 L HA 0.170 4.482 4.340 -0.048 0.000 0.207 629 L C 2.674 179.722 176.870 0.297 0.000 1.078 629 L CA 0.900 55.851 54.840 0.184 0.000 0.749 629 L CB -0.823 41.362 42.059 0.209 0.000 0.901 629 L HN 0.109 nan 8.230 nan 0.000 0.433 630 L N -0.118 121.252 121.223 0.244 0.000 1.970 630 L HA -0.241 4.070 4.340 -0.048 0.000 0.212 630 L C 2.648 179.680 176.870 0.269 0.000 1.071 630 L CA 2.055 57.064 54.840 0.281 0.000 0.751 630 L CB -0.858 41.224 42.059 0.039 0.000 0.889 630 L HN 0.490 nan 8.230 nan 0.000 0.432 631 E N -0.759 119.522 120.200 0.135 0.000 2.097 631 E HA -0.283 4.038 4.350 -0.048 0.000 0.196 631 E C 1.999 178.641 176.600 0.072 0.000 1.000 631 E CA 1.463 57.916 56.400 0.087 0.000 0.804 631 E CB -0.129 29.604 29.700 0.054 0.000 0.740 631 E HN 0.501 nan 8.360 nan 0.000 0.454 632 A N 0.951 123.811 122.820 0.066 0.000 1.873 632 A HA -0.041 4.251 4.320 -0.048 0.000 0.215 632 A C 2.509 180.048 177.584 -0.076 0.000 1.186 632 A CA 1.714 53.753 52.037 0.004 0.000 0.616 632 A CB -1.311 17.693 19.000 0.006 0.000 0.823 632 A HN 0.470 nan 8.150 nan 0.000 0.442 633 G N -0.135 108.588 108.800 -0.129 0.000 2.421 633 G HA2 -0.169 3.762 3.960 -0.048 0.000 0.216 633 G HA3 -0.169 3.762 3.960 -0.048 0.000 0.216 633 G C 1.589 176.321 174.900 -0.279 0.000 1.171 633 G CA 1.084 45.840 45.100 -0.573 0.000 0.775 633 G HN 0.408 nan 8.290 nan 0.000 0.543 634 L N -0.194 121.070 121.223 0.069 0.000 1.955 634 L HA -0.069 4.243 4.340 -0.048 0.000 0.213 634 L C 2.820 179.702 176.870 0.020 0.000 1.072 634 L CA 1.510 56.417 54.840 0.111 0.000 0.755 634 L CB -0.344 41.802 42.059 0.145 0.000 0.888 634 L HN 0.069 nan 8.230 nan 0.000 0.432 635 K N 0.062 120.470 120.400 0.013 0.000 2.520 635 K HA -0.100 4.191 4.320 -0.048 0.000 0.197 635 K C 1.415 177.997 176.600 -0.030 0.000 1.043 635 K CA 0.995 57.280 56.287 -0.004 0.000 0.944 635 K CB -0.255 32.246 32.500 0.002 0.000 0.770 635 K HN 0.338 nan 8.250 nan 0.000 0.480 636 A N -0.862 121.919 122.820 -0.065 0.000 2.387 636 A HA 0.431 4.722 4.320 -0.048 0.000 0.234 636 A C 1.095 178.624 177.584 -0.092 0.000 1.253 636 A CA 0.325 52.308 52.037 -0.090 0.000 0.894 636 A CB -0.085 18.831 19.000 -0.141 0.000 0.963 636 A HN 0.252 nan 8.150 nan 0.000 0.508 637 G N -0.412 108.349 108.800 -0.065 0.000 2.132 637 G HA2 -0.225 3.707 3.960 -0.048 0.000 0.228 637 G HA3 -0.225 3.707 3.960 -0.048 0.000 0.228 637 G C 0.044 174.915 174.900 -0.049 0.000 1.000 637 G CA 0.454 45.528 45.100 -0.044 0.000 0.693 637 G HN 0.574 nan 8.290 nan 0.000 0.515 638 K N 0.263 120.615 120.400 -0.080 0.000 2.138 638 K HA 0.575 4.867 4.320 -0.048 0.000 0.263 638 K C 0.253 176.963 176.600 0.183 0.000 0.965 638 K CA -0.658 55.599 56.287 -0.049 0.000 0.868 638 K CB 0.807 33.049 32.500 -0.430 0.000 1.083 638 K HN 0.132 nan 8.250 nan 0.000 0.443 639 K N 2.921 123.461 120.400 0.233 0.000 2.156 639 K HA 0.526 4.817 4.320 -0.048 0.000 0.254 639 K C -0.854 175.893 176.600 0.245 0.000 0.950 639 K CA -0.775 55.640 56.287 0.215 0.000 0.849 639 K CB 1.630 34.193 32.500 0.105 0.000 1.100 639 K HN 0.504 nan 8.250 nan 0.000 0.434 640 I N 1.582 122.208 120.570 0.094 0.000 2.644 640 I HA 0.147 4.289 4.170 -0.048 0.000 0.291 640 I C -1.194 174.864 176.117 -0.097 0.000 1.180 640 I CA -0.816 60.435 61.300 -0.082 0.000 1.040 640 I CB 1.916 39.685 38.000 -0.386 0.000 1.255 640 I HN 0.589 nan 8.210 nan 0.000 0.422 641 N N 6.252 124.888 118.700 -0.107 0.000 2.447 641 N HA -0.034 4.678 4.740 -0.048 0.000 0.263 641 N C 0.521 175.963 175.510 -0.115 0.000 1.226 641 N CA 0.635 53.631 53.050 -0.090 0.000 0.906 641 N CB 1.167 39.603 38.487 -0.084 0.000 1.060 641 N HN 0.688 nan 8.380 nan 0.000 0.468 642 K N 2.890 123.238 120.400 -0.087 0.000 2.504 642 K HA -0.029 4.262 4.320 -0.048 0.000 0.195 642 K C 0.617 177.163 176.600 -0.091 0.000 1.036 642 K CA 1.012 57.244 56.287 -0.091 0.000 0.984 642 K CB 0.325 32.786 32.500 -0.064 0.000 0.788 642 K HN 0.611 nan 8.250 nan 0.000 0.488 643 E N 0.070 120.219 120.200 -0.085 0.000 2.206 643 E HA -0.059 4.262 4.350 -0.048 0.000 0.195 643 E C 0.302 176.849 176.600 -0.089 0.000 0.935 643 E CA 0.811 57.165 56.400 -0.077 0.000 0.875 643 E CB 0.421 30.086 29.700 -0.058 0.000 0.841 643 E HN 0.393 nan 8.360 nan 0.000 0.477 644 D N -0.559 119.781 120.400 -0.100 0.000 2.620 644 D HA 0.071 4.683 4.640 -0.048 0.000 0.260 644 D C 1.178 177.391 176.300 -0.146 0.000 1.367 644 D CA -0.022 53.912 54.000 -0.110 0.000 0.805 644 D CB 0.174 40.923 40.800 -0.085 0.000 1.096 644 D HN 0.100 nan 8.370 nan 0.000 0.488 645 G N 0.447 109.141 108.800 -0.176 0.000 2.430 645 G HA2 0.077 4.008 3.960 -0.048 0.000 0.216 645 G HA3 0.077 4.008 3.960 -0.048 0.000 0.216 645 G C 0.503 175.220 174.900 -0.306 0.000 1.146 645 G CA 0.302 45.257 45.100 -0.242 0.000 0.793 645 G HN 0.241 nan 8.290 nan 0.000 0.537 646 I N 0.675 121.078 120.570 -0.278 0.000 2.371 646 I HA 0.254 4.395 4.170 -0.048 0.000 0.282 646 I C -0.028 175.952 176.117 -0.229 0.000 1.031 646 I CA -0.816 60.302 61.300 -0.303 0.000 1.180 646 I CB 1.761 39.550 38.000 -0.351 0.000 1.336 646 I HN 0.002 nan 8.210 nan 0.000 0.467 647 Q N 4.809 124.457 119.800 -0.254 0.000 2.297 647 Q HA 0.230 4.541 4.340 -0.048 0.000 0.267 647 Q C 0.174 176.049 176.000 -0.208 0.000 1.006 647 Q CA -0.498 55.142 55.803 -0.271 0.000 0.896 647 Q CB 0.686 29.172 28.738 -0.420 0.000 1.186 647 Q HN 0.419 nan 8.270 nan 0.000 0.392 648 R N 4.664 125.107 120.500 -0.096 0.000 2.522 648 R HA 0.135 4.447 4.340 -0.048 0.000 0.290 648 R C -1.613 174.666 176.300 -0.034 0.000 1.216 648 R CA -0.250 55.878 56.100 0.046 0.000 1.250 648 R CB -0.399 29.973 30.300 0.120 0.000 1.143 648 R HN 0.534 nan 8.270 nan 0.000 0.553 649 Y N 3.258 123.562 120.300 0.006 0.000 2.846 649 Y HA -0.067 4.455 4.550 -0.048 0.000 0.352 649 Y C 0.629 176.511 175.900 -0.030 0.000 1.298 649 Y CA 0.464 58.557 58.100 -0.012 0.000 1.634 649 Y CB 0.521 38.971 38.460 -0.017 0.000 1.214 649 Y HN 0.141 nan 8.280 nan 0.000 0.529 650 K N 3.803 124.284 120.400 0.135 0.000 2.264 650 K HA 0.428 4.719 4.320 -0.048 0.000 0.277 650 K C 0.560 177.203 176.600 0.073 0.000 1.067 650 K CA 0.320 56.649 56.287 0.070 0.000 0.900 650 K CB 1.066 33.592 32.500 0.044 0.000 1.124 650 K HN 0.959 nan 8.250 nan 0.000 0.469 651 G N 1.698 110.525 108.800 0.045 0.000 2.681 651 G HA2 -0.229 3.702 3.960 -0.048 0.000 0.220 651 G HA3 -0.229 3.702 3.960 -0.048 0.000 0.220 651 G C -0.930 173.978 174.900 0.013 0.000 1.353 651 G CA -0.070 45.045 45.100 0.024 0.000 0.872 651 G HN 0.591 nan 8.290 nan 0.000 0.557 652 L N -2.700 118.515 121.223 -0.014 0.000 2.389 652 L HA 0.921 5.232 4.340 -0.048 0.000 0.249 652 L C 1.679 178.521 176.870 -0.047 0.000 1.083 652 L CA 0.902 55.704 54.840 -0.064 0.000 0.876 652 L CB 1.255 43.274 42.059 -0.066 0.000 1.489 652 L HN 2.801 nan 8.230 nan 0.000 0.412 653 G N -0.614 108.142 108.800 -0.075 0.000 2.623 653 G HA2 -0.344 3.587 3.960 -0.048 0.000 0.241 653 G HA3 -0.344 3.587 3.960 -0.048 0.000 0.241 653 G C 0.723 175.616 174.900 -0.012 0.000 1.114 653 G CA 0.834 45.909 45.100 -0.041 0.000 0.682 653 G HN 0.855 nan 8.290 nan 0.000 0.524 654 E N 1.050 121.256 120.200 0.009 0.000 2.505 654 E HA 0.125 4.446 4.350 -0.048 0.000 0.197 654 E C 2.343 179.000 176.600 0.095 0.000 1.111 654 E CA 0.862 57.292 56.400 0.049 0.000 0.887 654 E CB -0.303 29.434 29.700 0.061 0.000 0.913 654 E HN 0.892 nan 8.360 nan 0.000 0.517 655 M N -0.136 119.497 119.600 0.055 0.000 2.206 655 M HA 0.159 4.611 4.480 -0.048 0.000 0.249 655 M C 0.610 176.993 176.300 0.138 0.000 1.125 655 M CA 0.777 56.158 55.300 0.135 0.000 1.166 655 M CB 0.385 32.867 32.600 -0.197 0.000 1.266 655 M HN -0.206 nan 8.290 nan 0.000 0.445 656 D N 0.271 120.712 120.400 0.068 0.000 2.555 656 D HA 0.218 4.829 4.640 -0.048 0.000 0.209 656 D C -1.730 174.604 176.300 0.056 0.000 1.043 656 D CA -0.174 53.874 54.000 0.080 0.000 0.836 656 D CB 1.054 41.931 40.800 0.130 0.000 3.236 656 D HN 0.521 nan 8.370 nan 0.000 0.467 657 A N 3.990 126.841 122.820 0.051 0.000 2.522 657 A HA 0.419 4.710 4.320 -0.048 0.000 0.256 657 A C 1.393 179.023 177.584 0.077 0.000 1.086 657 A CA 1.384 53.454 52.037 0.055 0.000 0.763 657 A CB 0.097 19.122 19.000 0.040 0.000 1.024 657 A HN 0.935 nan 8.150 nan 0.000 0.502 658 K N 0.976 121.453 120.400 0.127 0.000 3.567 658 K HA -0.142 4.150 4.320 -0.048 0.000 0.263 658 K C 0.086 176.760 176.600 0.123 0.000 0.932 658 K CA 1.465 57.853 56.287 0.169 0.000 1.141 658 K CB -1.468 31.082 32.500 0.084 0.000 1.255 658 K HN 0.652 nan 8.250 nan 0.000 0.577 659 E N 0.559 120.799 120.200 0.067 0.000 2.501 659 E HA 0.095 4.417 4.350 -0.048 0.000 0.201 659 E C 1.094 177.617 176.600 -0.129 0.000 1.016 659 E CA 0.470 56.867 56.400 -0.006 0.000 0.920 659 E CB 0.570 30.387 29.700 0.194 0.000 1.023 659 E HN 0.327 nan 8.360 nan 0.000 0.474 660 L N -1.525 119.661 121.223 -0.061 0.000 2.730 660 L HA 0.255 4.567 4.340 -0.048 0.000 0.236 660 L C 1.436 178.238 176.870 -0.113 0.000 1.061 660 L CA 0.560 55.334 54.840 -0.111 0.000 0.898 660 L CB -0.039 41.979 42.059 -0.068 0.000 1.270 660 L HN 0.091 nan 8.230 nan 0.000 0.500 661 W N 1.163 122.374 121.300 -0.148 0.000 2.539 661 W HA -0.028 4.605 4.660 -0.045 0.000 0.315 661 W C 2.145 178.581 176.519 -0.139 0.000 1.148 661 W CA 1.662 58.919 57.345 -0.147 0.000 1.403 661 W CB 0.066 29.462 29.460 -0.107 0.000 1.168 661 W HN 0.075 nan 8.180 nan 0.000 0.489 662 E N -0.746 119.687 120.200 0.388 0.000 2.219 662 E HA -0.276 4.046 4.350 -0.048 0.000 0.198 662 E C 1.930 178.446 176.600 -0.140 0.000 0.998 662 E CA 1.734 58.272 56.400 0.231 0.000 0.818 662 E CB -0.448 29.373 29.700 0.201 0.000 0.741 662 E HN 0.207 nan 8.360 nan 0.000 0.477 663 T N -0.882 113.519 114.554 -0.255 0.000 3.009 663 T HA -0.039 4.282 4.350 -0.048 0.000 0.258 663 T C 1.882 176.482 174.700 -0.167 0.000 1.063 663 T CA 1.520 63.446 62.100 -0.291 0.000 1.139 663 T CB 0.157 68.714 68.868 -0.518 0.000 0.890 663 T HN 0.382 nan 8.240 nan 0.000 0.471 664 T N -2.066 112.322 114.554 -0.277 0.000 2.969 664 T HA 0.282 4.604 4.350 -0.048 0.000 0.258 664 T C 1.616 176.080 174.700 -0.393 0.000 0.962 664 T CA -0.306 61.648 62.100 -0.243 0.000 0.903 664 T CB 0.077 68.849 68.868 -0.160 0.000 1.177 664 T HN 0.080 nan 8.240 nan 0.000 0.511 665 M N 1.448 120.585 119.600 -0.772 0.000 2.516 665 M HA 0.297 4.749 4.480 -0.048 0.000 0.259 665 M C 0.432 176.161 176.300 -0.950 0.000 1.146 665 M CA 0.331 55.006 55.300 -1.043 0.000 1.122 665 M CB -0.709 30.835 32.600 -1.761 0.000 1.341 665 M HN 0.167 nan 8.290 nan 0.000 0.478 666 D N 3.810 123.633 120.400 -0.962 0.000 2.346 666 D HA 0.050 4.662 4.640 -0.048 0.000 0.267 666 D C -1.499 174.652 176.300 -0.248 0.000 1.320 666 D CA -1.488 52.189 54.000 -0.538 0.000 0.951 666 D CB 1.243 41.877 40.800 -0.277 0.000 1.079 666 D HN 0.085 nan 8.370 nan 0.000 0.509 667 P HA -0.156 nan 4.420 nan 0.000 0.220 667 P C 1.029 178.290 177.300 -0.064 0.000 1.144 667 P CA 0.752 63.796 63.100 -0.094 0.000 0.800 667 P CB 0.493 32.168 31.700 -0.042 0.000 0.772 668 S N 0.574 116.253 115.700 -0.034 0.000 2.326 668 S HA -0.087 4.355 4.470 -0.048 0.000 0.211 668 S C 2.092 176.679 174.600 -0.022 0.000 1.031 668 S CA 1.299 59.495 58.200 -0.007 0.000 0.985 668 S CB -1.469 61.749 63.200 0.029 0.000 0.961 668 S HN 0.142 nan 8.310 nan 0.000 0.436 669 V N 4.032 123.937 119.914 -0.014 0.000 2.970 669 V HA 0.013 4.104 4.120 -0.048 0.000 0.260 669 V C 0.955 177.003 176.094 -0.077 0.000 1.100 669 V CA 0.466 62.766 62.300 -0.000 0.000 1.122 669 V CB -0.986 30.871 31.823 0.057 0.000 0.721 669 V HN 0.472 nan 8.190 nan 0.000 0.483 670 R N 0.294 120.710 120.500 -0.141 0.000 2.694 670 R HA 0.372 4.683 4.340 -0.048 0.000 0.268 670 R C -0.806 175.321 176.300 -0.287 0.000 1.061 670 R CA -0.192 55.775 56.100 -0.223 0.000 1.133 670 R CB 0.712 30.898 30.300 -0.190 0.000 1.020 670 R HN 0.154 nan 8.270 nan 0.000 0.475 671 V N 3.849 123.511 119.914 -0.421 0.000 2.284 671 V HA 0.218 4.310 4.120 -0.048 0.000 0.274 671 V C -0.681 175.292 176.094 -0.203 0.000 1.023 671 V CA -0.777 61.300 62.300 -0.372 0.000 0.808 671 V CB 0.829 32.273 31.823 -0.631 0.000 1.035 671 V HN 0.507 nan 8.190 nan 0.000 0.445 672 L N 4.835 125.991 121.223 -0.111 0.000 2.322 672 L HA 0.655 4.966 4.340 -0.048 0.000 0.279 672 L C 0.116 177.034 176.870 0.080 0.000 1.036 672 L CA -0.178 54.658 54.840 -0.006 0.000 0.807 672 L CB 1.534 43.572 42.059 -0.034 0.000 1.226 672 L HN 0.611 nan 8.230 nan 0.000 0.433 673 R N 2.850 123.421 120.500 0.119 0.000 2.500 673 R HA 0.325 4.636 4.340 -0.048 0.000 0.299 673 R C -0.712 175.557 176.300 -0.051 0.000 1.038 673 R CA -0.586 55.538 56.100 0.040 0.000 0.903 673 R CB 1.091 31.383 30.300 -0.014 0.000 1.177 673 R HN 0.755 nan 8.270 nan 0.000 0.455 674 Q N 2.623 122.272 119.800 -0.253 0.000 2.386 674 Q HA 0.096 4.408 4.340 -0.048 0.000 0.282 674 Q C -0.897 174.825 176.000 -0.463 0.000 1.050 674 Q CA -0.031 55.290 55.803 -0.803 0.000 0.918 674 Q CB 1.074 29.316 28.738 -0.826 0.000 1.266 674 Q HN 0.446 nan 8.270 nan 0.000 0.423 675 V N 4.553 124.180 119.914 -0.478 0.000 2.406 675 V HA 0.229 4.321 4.120 -0.048 0.000 0.272 675 V C 0.282 176.239 176.094 -0.228 0.000 1.043 675 V CA -0.273 61.869 62.300 -0.264 0.000 0.915 675 V CB 0.947 32.656 31.823 -0.189 0.000 0.988 675 V HN 1.003 nan 8.190 nan 0.000 0.466 676 T N 2.593 117.047 114.554 -0.168 0.000 2.927 676 T HA 0.493 4.814 4.350 -0.048 0.000 0.281 676 T C 1.218 175.863 174.700 -0.091 0.000 0.998 676 T CA -0.705 61.319 62.100 -0.127 0.000 1.019 676 T CB 1.308 70.112 68.868 -0.107 0.000 1.061 676 T HN 0.295 nan 8.240 nan 0.000 0.518 677 L N 0.319 121.513 121.223 -0.049 0.000 2.079 677 L HA -0.138 4.173 4.340 -0.048 0.000 0.210 677 L C 2.191 179.025 176.870 -0.059 0.000 1.081 677 L CA 1.520 56.366 54.840 0.009 0.000 0.752 677 L CB -0.487 41.604 42.059 0.053 0.000 0.896 677 L HN 0.715 nan 8.230 nan 0.000 0.433 678 D N -0.166 120.190 120.400 -0.073 0.000 2.084 678 D HA -0.200 4.411 4.640 -0.048 0.000 0.194 678 D C 1.794 178.009 176.300 -0.143 0.000 0.990 678 D CA 1.245 55.187 54.000 -0.096 0.000 0.826 678 D CB -0.343 40.413 40.800 -0.073 0.000 0.971 678 D HN 0.240 nan 8.370 nan 0.000 0.453 679 D N 0.447 120.770 120.400 -0.129 0.000 2.133 679 D HA -0.179 4.433 4.640 -0.048 0.000 0.192 679 D C 1.936 178.120 176.300 -0.193 0.000 1.001 679 D CA 1.674 55.591 54.000 -0.138 0.000 0.844 679 D CB -0.333 40.392 40.800 -0.125 0.000 0.944 679 D HN 0.189 nan 8.370 nan 0.000 0.447 680 A N 0.646 123.327 122.820 -0.232 0.000 2.015 680 A HA 0.055 4.347 4.320 -0.048 0.000 0.219 680 A C 2.283 179.429 177.584 -0.730 0.000 1.163 680 A CA 1.883 53.703 52.037 -0.362 0.000 0.646 680 A CB -0.450 18.420 19.000 -0.217 0.000 0.806 680 A HN 0.243 nan 8.150 nan 0.000 0.448 681 A N 0.055 122.454 122.820 -0.702 0.000 1.898 681 A HA 0.188 4.480 4.320 -0.048 0.000 0.216 681 A C 2.497 179.831 177.584 -0.417 0.000 1.181 681 A CA 1.925 53.518 52.037 -0.739 0.000 0.620 681 A CB -0.989 17.788 19.000 -0.372 0.000 0.819 681 A HN 0.970 nan 8.150 nan 0.000 0.442 682 A N 0.062 122.718 122.820 -0.273 0.000 1.858 682 A HA 0.118 4.410 4.320 -0.048 0.000 0.216 682 A C 2.550 180.038 177.584 -0.160 0.000 1.190 682 A CA 2.328 54.262 52.037 -0.171 0.000 0.617 682 A CB -1.228 17.696 19.000 -0.126 0.000 0.827 682 A HN 1.155 nan 8.150 nan 0.000 0.443 683 A N -0.152 122.558 122.820 -0.184 0.000 1.903 683 A HA -0.308 3.983 4.320 -0.048 0.000 0.219 683 A C 1.982 179.503 177.584 -0.106 0.000 1.191 683 A CA 2.233 54.191 52.037 -0.132 0.000 0.638 683 A CB -0.771 18.138 19.000 -0.152 0.000 0.823 683 A HN 0.614 nan 8.150 nan 0.000 0.451 684 D N -0.805 119.464 120.400 -0.218 0.000 2.117 684 D HA -0.197 4.414 4.640 -0.048 0.000 0.197 684 D C 1.944 178.234 176.300 -0.016 0.000 0.987 684 D CA 1.611 55.536 54.000 -0.124 0.000 0.829 684 D CB -0.173 40.478 40.800 -0.248 0.000 0.961 684 D HN 0.703 nan 8.370 nan 0.000 0.460 685 E N -0.229 119.925 120.200 -0.077 0.000 2.031 685 E HA -0.190 4.131 4.350 -0.048 0.000 0.193 685 E C 2.385 178.966 176.600 -0.031 0.000 0.994 685 E CA 0.568 56.941 56.400 -0.045 0.000 0.800 685 E CB -0.224 29.436 29.700 -0.066 0.000 0.752 685 E HN 0.159 nan 8.360 nan 0.000 0.447 686 L N 0.518 121.719 121.223 -0.037 0.000 2.127 686 L HA -0.144 4.167 4.340 -0.048 0.000 0.211 686 L C 2.057 178.901 176.870 -0.043 0.000 1.089 686 L CA 1.663 56.476 54.840 -0.045 0.000 0.757 686 L CB -0.733 41.300 42.059 -0.043 0.000 0.899 686 L HN 0.278 nan 8.230 nan 0.000 0.434 687 F N -0.637 119.245 119.950 -0.114 0.000 2.146 687 F HA -0.153 4.306 4.527 -0.114 0.000 0.298 687 F C 2.482 178.230 175.800 -0.087 0.000 1.096 687 F CA 1.648 59.584 58.000 -0.107 0.000 1.275 687 F CB -0.489 38.455 39.000 -0.093 0.000 1.008 687 F HN 0.071 nan 8.300 nan 0.000 0.480 688 S N 1.030 116.707 115.700 -0.038 0.000 2.353 688 S HA -0.193 4.248 4.470 -0.048 0.000 0.222 688 S C 2.149 176.647 174.600 -0.170 0.000 1.035 688 S CA 1.789 59.930 58.200 -0.098 0.000 1.025 688 S CB -0.611 62.584 63.200 -0.008 0.000 0.902 688 S HN 0.406 nan 8.310 nan 0.000 0.440 689 I N 1.520 122.012 120.570 -0.130 0.000 2.454 689 I HA -0.118 4.023 4.170 -0.048 0.000 0.254 689 I C 1.147 177.165 176.117 -0.165 0.000 1.156 689 I CA 0.936 62.163 61.300 -0.123 0.000 1.433 689 I CB -0.385 37.562 38.000 -0.089 0.000 1.082 689 I HN 0.220 nan 8.210 nan 0.000 0.432 690 L N 0.839 121.917 121.223 -0.242 0.000 2.693 690 L HA 0.030 4.341 4.340 -0.048 0.000 0.242 690 L C 0.333 177.024 176.870 -0.298 0.000 1.157 690 L CA 0.136 54.812 54.840 -0.272 0.000 0.929 690 L CB -0.525 41.323 42.059 -0.352 0.000 1.103 690 L HN 0.258 nan 8.230 nan 0.000 0.430 691 M N 0.000 119.442 119.600 -0.264 0.000 2.572 691 M HA 0.000 4.451 4.480 -0.048 0.000 0.227 691 M CA 0.000 55.167 55.300 -0.222 0.000 0.988 691 M CB 0.000 32.443 32.600 -0.262 0.000 1.302 691 M HN 0.000 nan 8.290 nan 0.000 0.411