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 3cek_1_A DATA FIRST_RESID 515 DATA SEQUENCE FQSMSVKGRI YSILKQIGSG GSSKVFQVLN EKKQIYAIKY VNLEEADNQT DATA SEQUENCE LDSYRNEIAY LNKLQQHSDK IIRLYDYEIT DQYIYMVMEC GNIDLNSWLK DATA SEQUENCE KKKSIDPWER KSYWKNMLEA VHTIHQHGIV HSDLKPANFL IVDGMLKLID DATA SEQUENCE FGIANQXXXX XXXXXXXXXX GTVNYMPPEA IKDMXXXXXX XXXXSKISPK DATA SEQUENCE SDVWSLGCIL YYMTYGKTPF QQIINQISKL HAIIDPNHEI EFPDIPEKDL DATA SEQUENCE QDVLKCCLKR DPKQRISIPE LLAHPYVQIQ 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 515 F HA 0.000 nan 4.527 nan 0.000 0.279 515 F C 0.000 175.759 175.800 -0.069 0.000 0.967 515 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 515 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 516 Q N 0.260 119.998 119.800 -0.104 0.000 2.495 516 Q HA 0.676 5.013 4.340 -0.005 0.000 0.287 516 Q C -0.467 175.446 176.000 -0.145 0.000 1.078 516 Q CA -0.356 55.371 55.803 -0.126 0.000 0.793 516 Q CB 2.403 31.046 28.738 -0.158 0.000 1.459 516 Q HN 0.393 nan 8.270 nan 0.000 0.422 517 S N 0.583 116.202 115.700 -0.135 0.000 2.672 517 S HA 0.754 5.221 4.470 -0.005 0.000 0.276 517 S C -0.890 173.601 174.600 -0.181 0.000 1.207 517 S CA -0.333 57.791 58.200 -0.126 0.000 1.002 517 S CB 0.566 63.709 63.200 -0.094 0.000 0.998 517 S HN 0.532 nan 8.310 nan 0.000 0.542 518 M N 1.946 121.452 119.600 -0.157 0.000 2.421 518 M HA 0.299 4.776 4.480 -0.005 0.000 0.287 518 M C -1.127 175.114 176.300 -0.099 0.000 1.183 518 M CA -0.413 54.747 55.300 -0.234 0.000 0.916 518 M CB 2.402 34.765 32.600 -0.395 0.000 1.701 518 M HN 0.557 nan 8.290 nan 0.000 0.470 519 S N 2.095 117.731 115.700 -0.108 0.000 2.449 519 S HA 0.767 5.234 4.470 -0.005 0.000 0.310 519 S C -1.282 173.363 174.600 0.076 0.000 1.096 519 S CA -0.557 57.653 58.200 0.017 0.000 1.095 519 S CB 0.767 63.983 63.200 0.026 0.000 1.007 519 S HN 0.479 nan 8.310 nan 0.000 0.474 520 V N 6.859 126.886 119.914 0.189 0.000 2.409 520 V HA 0.516 4.633 4.120 -0.005 0.000 0.290 520 V C -0.514 175.703 176.094 0.204 0.000 1.017 520 V CA -0.995 61.444 62.300 0.231 0.000 0.841 520 V CB 1.357 33.264 31.823 0.140 0.000 1.003 520 V HN 0.972 nan 8.190 nan 0.000 0.426 521 K N 3.648 124.151 120.400 0.170 0.000 3.150 521 K HA -0.233 4.084 4.320 -0.005 0.000 0.267 521 K C 1.154 177.794 176.600 0.066 0.000 1.028 521 K CA 0.951 57.298 56.287 0.098 0.000 0.753 521 K CB -1.723 30.813 32.500 0.060 0.000 1.288 521 K HN 1.788 nan 8.250 nan 0.000 0.473 522 G N -0.512 108.328 108.800 0.066 0.000 2.184 522 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.264 522 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.264 522 G C 0.061 174.952 174.900 -0.015 0.000 0.975 522 G CA 0.700 45.815 45.100 0.024 0.000 0.642 522 G HN 0.424 nan 8.290 nan 0.000 0.536 523 R N -0.441 120.051 120.500 -0.013 0.000 2.460 523 R HA 0.653 4.990 4.340 -0.005 0.000 0.303 523 R C -0.554 175.606 176.300 -0.234 0.000 0.968 523 R CA -0.842 55.164 56.100 -0.156 0.000 0.889 523 R CB 1.217 31.397 30.300 -0.200 0.000 1.123 523 R HN 0.147 nan 8.270 nan 0.000 0.455 524 I N 2.983 123.341 120.570 -0.353 0.000 2.359 524 I HA 0.253 4.420 4.170 -0.005 0.000 0.294 524 I C -0.765 175.072 176.117 -0.468 0.000 0.987 524 I CA -0.288 60.855 61.300 -0.261 0.000 1.225 524 I CB 0.770 38.676 38.000 -0.157 0.000 1.366 524 I HN 0.403 nan 8.210 nan 0.000 0.466 525 Y N 3.383 123.621 120.300 -0.104 0.000 2.391 525 Y HA 0.520 5.067 4.550 -0.005 0.000 0.341 525 Y C 0.084 175.924 175.900 -0.101 0.000 0.965 525 Y CA -0.805 57.244 58.100 -0.086 0.000 1.067 525 Y CB 1.958 40.358 38.460 -0.099 0.000 1.199 525 Y HN 0.436 nan 8.280 nan 0.000 0.450 526 S N 3.816 119.552 115.700 0.059 0.000 2.525 526 S HA 0.525 4.992 4.470 -0.005 0.000 0.278 526 S C -0.259 174.343 174.600 0.003 0.000 1.234 526 S CA -0.742 57.457 58.200 -0.002 0.000 1.058 526 S CB 0.674 63.868 63.200 -0.010 0.000 0.983 526 S HN 0.465 nan 8.310 nan 0.000 0.495 527 I N 3.611 124.142 120.570 -0.065 0.000 2.379 527 I HA 0.089 4.256 4.170 -0.005 0.000 0.290 527 I C 0.990 177.103 176.117 -0.006 0.000 1.063 527 I CA -0.133 61.123 61.300 -0.072 0.000 1.351 527 I CB 0.377 38.239 38.000 -0.231 0.000 1.410 527 I HN 0.648 nan 8.210 nan 0.000 0.505 528 L N 6.409 127.658 121.223 0.044 0.000 2.071 528 L HA 0.062 4.399 4.340 -0.005 0.000 0.201 528 L C 0.783 177.693 176.870 0.067 0.000 1.076 528 L CA 1.086 55.955 54.840 0.048 0.000 0.755 528 L CB -0.278 41.813 42.059 0.053 0.000 0.915 528 L HN 0.633 nan 8.230 nan 0.000 0.445 529 K N -0.801 119.666 120.400 0.112 0.000 2.548 529 K HA 0.330 4.647 4.320 -0.005 0.000 0.282 529 K C -1.167 175.575 176.600 0.238 0.000 1.006 529 K CA -0.823 55.547 56.287 0.139 0.000 0.892 529 K CB 1.683 34.236 32.500 0.088 0.000 1.499 529 K HN -0.203 nan 8.250 nan 0.000 0.433 530 Q N 1.228 121.159 119.800 0.218 0.000 2.279 530 Q HA 0.258 4.595 4.340 -0.005 0.000 0.256 530 Q C -0.052 175.946 176.000 -0.004 0.000 0.937 530 Q CA -0.237 55.618 55.803 0.086 0.000 0.933 530 Q CB 0.906 29.665 28.738 0.036 0.000 1.189 530 Q HN 0.734 nan 8.270 nan 0.000 0.417 531 I N 1.986 122.518 120.570 -0.064 0.000 2.731 531 I HA 0.244 4.411 4.170 -0.005 0.000 0.260 531 I C 0.982 177.057 176.117 -0.071 0.000 1.138 531 I CA 0.273 61.548 61.300 -0.042 0.000 1.461 531 I CB 0.548 38.531 38.000 -0.029 0.000 1.128 531 I HN 0.605 nan 8.210 nan 0.000 0.438 532 G N 0.070 108.786 108.800 -0.141 0.000 2.571 532 G HA2 0.732 4.689 3.960 -0.005 0.000 0.304 532 G HA3 0.732 4.689 3.960 -0.005 0.000 0.304 532 G C -0.900 173.911 174.900 -0.148 0.000 1.314 532 G CA 0.163 45.189 45.100 -0.123 0.000 0.975 532 G HN 0.222 nan 8.290 nan 0.000 0.485 533 S N -1.155 114.492 115.700 -0.087 0.000 2.766 533 S HA 1.029 5.496 4.470 -0.005 0.000 0.307 533 S C 0.398 174.965 174.600 -0.056 0.000 1.121 533 S CA -0.325 57.836 58.200 -0.065 0.000 0.980 533 S CB 1.853 65.034 63.200 -0.031 0.000 1.159 533 S HN 2.263 nan 8.310 nan 0.000 0.546 534 G N -1.875 106.903 108.800 -0.037 0.000 2.359 534 G HA2 0.565 4.522 3.960 -0.005 0.000 0.293 534 G HA3 0.565 4.522 3.960 -0.005 0.000 0.293 534 G C -0.630 174.254 174.900 -0.026 0.000 1.300 534 G CA 0.106 45.184 45.100 -0.036 0.000 0.888 534 G HN 1.542 nan 8.290 nan 0.000 0.541 535 G N -1.162 107.623 108.800 -0.024 0.000 2.557 535 G HA2 0.722 4.679 3.960 -0.005 0.000 0.310 535 G HA3 0.722 4.679 3.960 -0.005 0.000 0.310 535 G C 0.261 175.155 174.900 -0.009 0.000 1.328 535 G CA 0.966 46.063 45.100 -0.004 0.000 0.945 535 G HN 1.752 nan 8.290 nan 0.000 0.494 536 S N 1.040 116.727 115.700 -0.021 0.000 3.266 536 S HA 0.554 5.021 4.470 -0.005 0.000 0.209 536 S C 0.821 175.358 174.600 -0.106 0.000 1.409 536 S CA -0.236 57.944 58.200 -0.034 0.000 1.179 536 S CB -0.278 62.915 63.200 -0.010 0.000 1.218 536 S HN 1.152 nan 8.310 nan 0.000 0.514 537 S N 0.510 116.148 115.700 -0.104 0.000 2.503 537 S HA 0.774 5.241 4.470 -0.005 0.000 0.301 537 S C -0.756 173.808 174.600 -0.060 0.000 1.087 537 S CA -0.784 57.340 58.200 -0.125 0.000 1.042 537 S CB 1.446 64.539 63.200 -0.179 0.000 1.043 537 S HN 0.377 nan 8.310 nan 0.000 0.489 538 K N 1.620 122.013 120.400 -0.011 0.000 2.259 538 K HA 0.678 4.995 4.320 -0.005 0.000 0.252 538 K C -1.352 175.045 176.600 -0.339 0.000 0.936 538 K CA -0.945 55.221 56.287 -0.201 0.000 0.810 538 K CB 2.149 34.525 32.500 -0.206 0.000 1.143 538 K HN 0.490 nan 8.250 nan 0.000 0.427 539 V N 3.403 123.036 119.914 -0.468 0.000 2.459 539 V HA 0.484 4.601 4.120 -0.005 0.000 0.295 539 V C -0.952 174.827 176.094 -0.525 0.000 1.029 539 V CA -0.800 61.291 62.300 -0.348 0.000 0.874 539 V CB 0.627 32.355 31.823 -0.158 0.000 0.985 539 V HN 0.543 nan 8.190 nan 0.000 0.438 540 F N 1.815 121.781 119.950 0.026 0.000 2.520 540 F HA 0.498 5.022 4.527 -0.005 0.000 0.322 540 F C 0.253 176.063 175.800 0.017 0.000 1.103 540 F CA -0.623 57.385 58.000 0.013 0.000 0.926 540 F CB 1.875 40.869 39.000 -0.009 0.000 1.154 540 F HN 0.401 nan 8.300 nan 0.000 0.453 541 Q N 3.179 123.108 119.800 0.215 0.000 2.279 541 Q HA 0.610 4.947 4.340 -0.005 0.000 0.256 541 Q C -1.034 175.055 176.000 0.148 0.000 0.937 541 Q CA -0.472 55.418 55.803 0.144 0.000 0.933 541 Q CB 1.294 30.090 28.738 0.098 0.000 1.189 541 Q HN 0.692 nan 8.270 nan 0.000 0.417 542 V N 1.430 121.431 119.914 0.144 0.000 3.159 542 V HA 0.678 4.795 4.120 -0.005 0.000 0.308 542 V C -1.291 174.919 176.094 0.194 0.000 1.190 542 V CA -1.088 61.303 62.300 0.150 0.000 1.037 542 V CB 2.030 33.945 31.823 0.154 0.000 1.060 542 V HN 0.707 nan 8.190 nan 0.000 0.437 543 L N 2.851 124.188 121.223 0.190 0.000 2.365 543 L HA 0.592 4.929 4.340 -0.005 0.000 0.273 543 L C -0.118 176.880 176.870 0.213 0.000 1.000 543 L CA -0.711 54.238 54.840 0.182 0.000 0.819 543 L CB 2.086 44.190 42.059 0.074 0.000 1.284 543 L HN 1.026 nan 8.230 nan 0.000 0.418 544 N N 1.084 119.922 118.700 0.229 0.000 2.366 544 N HA -0.001 4.736 4.740 -0.005 0.000 0.277 544 N C 0.628 176.091 175.510 -0.078 0.000 1.275 544 N CA -0.424 52.599 53.050 -0.046 0.000 0.964 544 N CB 0.240 38.701 38.487 -0.043 0.000 1.167 544 N HN 0.713 nan 8.380 nan 0.000 0.568 545 E N -0.855 119.252 120.200 -0.155 0.000 2.333 545 E HA -0.155 4.192 4.350 -0.005 0.000 0.198 545 E C 0.537 177.104 176.600 -0.056 0.000 1.007 545 E CA 1.078 57.415 56.400 -0.105 0.000 0.845 545 E CB -0.286 29.340 29.700 -0.124 0.000 0.766 545 E HN 0.581 nan 8.360 nan 0.000 0.507 546 K N 0.593 120.972 120.400 -0.035 0.000 2.387 546 K HA 0.142 4.459 4.320 -0.005 0.000 0.198 546 K C -0.217 176.379 176.600 -0.006 0.000 1.022 546 K CA -0.025 56.252 56.287 -0.016 0.000 1.128 546 K CB 0.298 32.795 32.500 -0.006 0.000 0.853 546 K HN -0.027 nan 8.250 nan 0.000 0.523 547 K N 0.959 121.359 120.400 -0.000 0.000 3.160 547 K HA -0.228 4.089 4.320 -0.005 0.000 0.280 547 K C -0.912 175.682 176.600 -0.010 0.000 1.154 547 K CA 0.624 56.912 56.287 0.002 0.000 0.822 547 K CB -1.385 31.110 32.500 -0.007 0.000 1.239 547 K HN 0.351 nan 8.250 nan 0.000 0.489 548 Q N 0.460 120.260 119.800 -0.000 0.000 2.288 548 Q HA 0.365 4.702 4.340 -0.005 0.000 0.254 548 Q C 0.093 175.973 176.000 -0.199 0.000 0.932 548 Q CA -0.262 55.477 55.803 -0.106 0.000 0.902 548 Q CB 1.386 30.074 28.738 -0.083 0.000 1.203 548 Q HN 0.288 nan 8.270 nan 0.000 0.415 549 I N 2.547 122.906 120.570 -0.352 0.000 2.396 549 I HA 0.266 4.433 4.170 -0.005 0.000 0.292 549 I C -1.313 174.451 176.117 -0.588 0.000 0.999 549 I CA -0.312 60.825 61.300 -0.272 0.000 1.310 549 I CB 0.370 38.288 38.000 -0.137 0.000 1.404 549 I HN 0.559 nan 8.210 nan 0.000 0.496 550 Y N 4.967 125.296 120.300 0.048 0.000 2.638 550 Y HA 0.703 5.250 4.550 -0.005 0.000 0.339 550 Y C -0.091 175.835 175.900 0.044 0.000 1.084 550 Y CA -0.954 57.172 58.100 0.043 0.000 1.068 550 Y CB 1.706 40.170 38.460 0.007 0.000 1.294 550 Y HN 0.511 nan 8.280 nan 0.000 0.480 551 A N 1.873 124.826 122.820 0.222 0.000 2.304 551 A HA 0.800 5.117 4.320 -0.005 0.000 0.323 551 A C -1.121 176.528 177.584 0.109 0.000 1.195 551 A CA -0.572 51.548 52.037 0.138 0.000 0.826 551 A CB 0.256 19.312 19.000 0.094 0.000 1.184 551 A HN 0.664 nan 8.150 nan 0.000 0.496 552 I N 2.238 122.867 120.570 0.099 0.000 2.382 552 I HA 0.271 4.438 4.170 -0.005 0.000 0.286 552 I C 0.122 176.332 176.117 0.156 0.000 1.002 552 I CA -0.452 60.894 61.300 0.076 0.000 1.135 552 I CB 1.796 39.792 38.000 -0.007 0.000 1.288 552 I HN 0.699 nan 8.210 nan 0.000 0.448 553 K N 6.734 127.204 120.400 0.116 0.000 2.276 553 K HA 0.200 4.517 4.320 -0.005 0.000 0.285 553 K C -1.274 175.469 176.600 0.238 0.000 1.062 553 K CA -0.362 55.983 56.287 0.098 0.000 0.918 553 K CB 0.736 33.233 32.500 -0.003 0.000 1.055 553 K HN 0.453 nan 8.250 nan 0.000 0.477 554 Y N 4.325 124.719 120.300 0.156 0.000 2.328 554 Y HA 0.413 4.961 4.550 -0.005 0.000 0.337 554 Y C -1.368 174.587 175.900 0.090 0.000 1.008 554 Y CA -0.751 57.499 58.100 0.250 0.000 1.129 554 Y CB 1.122 39.816 38.460 0.390 0.000 1.185 554 Y HN 0.219 nan 8.280 nan 0.000 0.476 555 V N 6.573 126.153 119.914 -0.558 0.000 2.487 555 V HA 0.262 4.379 4.120 -0.005 0.000 0.298 555 V C -0.448 175.192 176.094 -0.758 0.000 1.028 555 V CA -1.171 60.764 62.300 -0.609 0.000 0.860 555 V CB 1.437 33.007 31.823 -0.422 0.000 0.991 555 V HN 0.803 nan 8.190 nan 0.000 0.427 556 N N 3.825 122.129 118.700 -0.661 0.000 2.458 556 N HA 0.324 5.061 4.740 -0.005 0.000 0.270 556 N C 0.246 175.712 175.510 -0.072 0.000 1.102 556 N CA -0.127 52.761 53.050 -0.269 0.000 0.967 556 N CB 1.336 39.783 38.487 -0.066 0.000 1.078 556 N HN 0.683 nan 8.380 nan 0.000 0.471 557 L N 1.793 123.011 121.223 -0.008 0.000 2.728 557 L HA 0.143 4.480 4.340 -0.005 0.000 0.238 557 L C 1.543 178.424 176.870 0.019 0.000 1.143 557 L CA -0.098 54.756 54.840 0.024 0.000 0.937 557 L CB 0.200 42.261 42.059 0.003 0.000 1.225 557 L HN 0.379 nan 8.230 nan 0.000 0.507 558 E N 0.429 120.649 120.200 0.033 0.000 2.150 558 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 558 E C 2.222 178.833 176.600 0.018 0.000 0.985 558 E CA 1.339 57.758 56.400 0.032 0.000 0.814 558 E CB -0.052 29.680 29.700 0.052 0.000 0.752 558 E HN 0.809 nan 8.360 nan 0.000 0.466 559 E N -0.273 119.938 120.200 0.018 0.000 2.364 559 E HA 0.495 4.842 4.350 -0.005 0.000 0.196 559 E C 1.192 177.784 176.600 -0.013 0.000 0.990 559 E CA 0.473 56.877 56.400 0.007 0.000 0.886 559 E CB 0.048 29.756 29.700 0.014 0.000 0.866 559 E HN 0.489 nan 8.360 nan 0.000 0.493 560 A N 2.799 125.608 122.820 -0.017 0.000 2.524 560 A HA 0.391 4.708 4.320 -0.005 0.000 0.250 560 A C 0.363 177.894 177.584 -0.089 0.000 1.078 560 A CA 0.181 52.177 52.037 -0.069 0.000 0.761 560 A CB -0.046 18.900 19.000 -0.089 0.000 1.012 560 A HN 0.543 nan 8.150 nan 0.000 0.500 561 D N 2.141 122.477 120.400 -0.107 0.000 2.411 561 D HA 0.050 4.687 4.640 -0.005 0.000 0.251 561 D C 0.428 176.654 176.300 -0.123 0.000 1.201 561 D CA -0.649 53.295 54.000 -0.094 0.000 0.996 561 D CB 0.382 41.136 40.800 -0.077 0.000 1.101 561 D HN 0.364 nan 8.370 nan 0.000 0.504 562 N N -0.562 118.080 118.700 -0.096 0.000 2.244 562 N HA -0.166 4.571 4.740 -0.005 0.000 0.183 562 N C 1.492 176.932 175.510 -0.116 0.000 1.016 562 N CA 0.633 53.625 53.050 -0.096 0.000 0.866 562 N CB -0.244 38.203 38.487 -0.067 0.000 0.980 562 N HN 0.529 nan 8.380 nan 0.000 0.430 563 Q N 0.987 120.719 119.800 -0.114 0.000 2.079 563 Q HA -0.062 4.275 4.340 -0.005 0.000 0.200 563 Q C 1.296 177.189 176.000 -0.178 0.000 0.974 563 Q CA 1.312 57.046 55.803 -0.115 0.000 0.840 563 Q CB -0.293 28.392 28.738 -0.089 0.000 0.898 563 Q HN 0.248 nan 8.270 nan 0.000 0.430 564 T N 2.108 116.512 114.554 -0.251 0.000 2.674 564 T HA -0.084 4.263 4.350 -0.005 0.000 0.265 564 T C 2.067 176.347 174.700 -0.700 0.000 1.039 564 T CA 1.269 63.088 62.100 -0.469 0.000 1.150 564 T CB -0.295 68.295 68.868 -0.463 0.000 0.864 564 T HN 0.229 nan 8.240 nan 0.000 0.427 565 L N 0.706 121.648 121.223 -0.467 0.000 2.043 565 L HA -0.196 4.141 4.340 -0.005 0.000 0.212 565 L C 2.499 179.257 176.870 -0.186 0.000 1.075 565 L CA 1.673 56.325 54.840 -0.313 0.000 0.752 565 L CB -0.509 41.454 42.059 -0.159 0.000 0.891 565 L HN 0.277 nan 8.230 nan 0.000 0.432 566 D N -0.856 119.452 120.400 -0.153 0.000 2.178 566 D HA -0.158 4.479 4.640 -0.005 0.000 0.202 566 D C 2.267 178.535 176.300 -0.054 0.000 0.974 566 D CA 1.172 55.124 54.000 -0.081 0.000 0.841 566 D CB 0.186 40.947 40.800 -0.064 0.000 0.953 566 D HN 0.303 nan 8.370 nan 0.000 0.478 567 S N -0.973 114.669 115.700 -0.097 0.000 2.406 567 S HA -0.166 4.301 4.470 -0.005 0.000 0.228 567 S C 1.849 176.511 174.600 0.104 0.000 1.020 567 S CA 0.455 58.644 58.200 -0.018 0.000 0.965 567 S CB -0.631 62.540 63.200 -0.048 0.000 0.798 567 S HN 0.219 nan 8.310 nan 0.000 0.488 568 Y N 2.336 122.598 120.300 -0.064 0.000 2.145 568 Y HA 0.122 4.669 4.550 -0.005 0.000 0.286 568 Y C 2.776 178.614 175.900 -0.104 0.000 1.145 568 Y CA 0.714 58.759 58.100 -0.091 0.000 1.148 568 Y CB -1.009 37.389 38.460 -0.103 0.000 0.981 568 Y HN 0.273 nan 8.280 nan 0.000 0.507 569 R N 0.045 120.592 120.500 0.079 0.000 2.096 569 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 569 R C 2.181 178.476 176.300 -0.008 0.000 1.127 569 R CA 1.258 57.352 56.100 -0.009 0.000 0.968 569 R CB -0.422 29.868 30.300 -0.017 0.000 0.861 569 R HN 0.402 nan 8.270 nan 0.000 0.440 570 N N 0.923 119.646 118.700 0.038 0.000 2.106 570 N HA -0.221 4.516 4.740 -0.005 0.000 0.188 570 N C 1.769 177.387 175.510 0.179 0.000 1.029 570 N CA 1.312 54.419 53.050 0.096 0.000 0.848 570 N CB 0.143 38.703 38.487 0.122 0.000 1.007 570 N HN 0.268 nan 8.380 nan 0.000 0.423 571 E N 0.658 120.933 120.200 0.125 0.000 2.072 571 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 571 E C 2.202 178.797 176.600 -0.009 0.000 0.985 571 E CA 0.861 57.317 56.400 0.093 0.000 0.801 571 E CB -0.061 29.632 29.700 -0.012 0.000 0.750 571 E HN 0.378 nan 8.360 nan 0.000 0.452 572 I N 0.897 121.408 120.570 -0.099 0.000 2.194 572 I HA -0.329 3.838 4.170 -0.005 0.000 0.246 572 I C 2.511 178.552 176.117 -0.128 0.000 1.093 572 I CA 1.203 62.377 61.300 -0.209 0.000 1.355 572 I CB -0.405 37.359 38.000 -0.392 0.000 1.046 572 I HN 0.240 nan 8.210 nan 0.000 0.413 573 A N -0.075 122.695 122.820 -0.084 0.000 1.902 573 A HA -0.230 4.087 4.320 -0.005 0.000 0.217 573 A C 2.162 179.686 177.584 -0.100 0.000 1.181 573 A CA 1.470 53.450 52.037 -0.095 0.000 0.623 573 A CB -0.967 17.942 19.000 -0.151 0.000 0.818 573 A HN 0.414 nan 8.150 nan 0.000 0.443 574 Y N -1.164 119.167 120.300 0.053 0.000 2.200 574 Y HA -0.131 4.417 4.550 -0.005 0.000 0.290 574 Y C 2.277 178.315 175.900 0.230 0.000 1.137 574 Y CA 1.166 59.343 58.100 0.128 0.000 1.163 574 Y CB -0.220 38.384 38.460 0.239 0.000 0.988 574 Y HN 0.333 nan 8.280 nan 0.000 0.518 575 L N 0.850 122.245 121.223 0.287 0.000 1.989 575 L HA -0.295 4.042 4.340 -0.005 0.000 0.211 575 L C 2.012 178.937 176.870 0.092 0.000 1.071 575 L CA 1.926 56.821 54.840 0.091 0.000 0.749 575 L CB -1.270 40.670 42.059 -0.198 0.000 0.890 575 L HN 0.302 nan 8.230 nan 0.000 0.431 576 N N -0.805 117.931 118.700 0.061 0.000 2.061 576 N HA -0.288 4.449 4.740 -0.005 0.000 0.193 576 N C 2.053 177.608 175.510 0.074 0.000 1.030 576 N CA 1.671 54.770 53.050 0.080 0.000 0.856 576 N CB -0.065 38.494 38.487 0.119 0.000 1.023 576 N HN 0.409 nan 8.380 nan 0.000 0.424 577 K N 0.836 121.270 120.400 0.057 0.000 2.031 577 K HA -0.023 4.294 4.320 -0.005 0.000 0.205 577 K C 2.072 178.732 176.600 0.100 0.000 1.049 577 K CA 0.640 56.957 56.287 0.049 0.000 0.939 577 K CB -0.018 32.453 32.500 -0.050 0.000 0.717 577 K HN 0.206 nan 8.250 nan 0.000 0.438 578 L N 1.300 122.564 121.223 0.069 0.000 2.465 578 L HA -0.128 4.210 4.340 -0.005 0.000 0.224 578 L C 2.292 179.261 176.870 0.164 0.000 1.145 578 L CA 0.292 55.164 54.840 0.055 0.000 0.834 578 L CB -0.419 41.634 42.059 -0.010 0.000 0.944 578 L HN 0.293 nan 8.230 nan 0.000 0.451 579 Q N 0.725 120.602 119.800 0.129 0.000 2.065 579 Q HA -0.307 4.030 4.340 -0.005 0.000 0.213 579 Q C 2.063 178.099 176.000 0.060 0.000 1.012 579 Q CA 2.090 57.935 55.803 0.070 0.000 0.876 579 Q CB -0.489 28.267 28.738 0.031 0.000 0.954 579 Q HN 0.554 nan 8.270 nan 0.000 0.413 580 Q N -1.175 118.656 119.800 0.052 0.000 2.435 580 Q HA -0.065 4.272 4.340 -0.005 0.000 0.207 580 Q C 1.452 177.360 176.000 -0.153 0.000 0.956 580 Q CA 0.870 56.634 55.803 -0.065 0.000 0.917 580 Q CB 0.004 28.661 28.738 -0.136 0.000 0.997 580 Q HN 0.561 nan 8.270 nan 0.000 0.497 581 H N -1.545 117.542 119.070 0.028 0.000 2.547 581 H HA 0.324 4.878 4.556 -0.005 0.000 0.272 581 H C -0.064 175.288 175.328 0.040 0.000 0.971 581 H CA 0.551 56.628 56.048 0.048 0.000 1.245 581 H CB 0.885 30.700 29.762 0.087 0.000 1.440 581 H HN 0.006 nan 8.280 nan 0.000 0.540 582 S N 0.114 115.890 115.700 0.128 0.000 2.535 582 S HA 0.094 4.561 4.470 -0.005 0.000 0.272 582 S C -0.679 173.958 174.600 0.062 0.000 1.149 582 S CA -0.774 57.478 58.200 0.085 0.000 0.888 582 S CB 1.076 64.327 63.200 0.086 0.000 1.110 582 S HN 0.380 nan 8.310 nan 0.000 0.463 583 D N 2.565 122.992 120.400 0.045 0.000 2.328 583 D HA 0.097 4.734 4.640 -0.005 0.000 0.226 583 D C 0.556 176.879 176.300 0.039 0.000 1.066 583 D CA -0.012 54.010 54.000 0.037 0.000 0.861 583 D CB 0.170 40.989 40.800 0.032 0.000 0.912 583 D HN 0.238 nan 8.370 nan 0.000 0.521 584 K N 0.442 120.870 120.400 0.048 0.000 2.437 584 K HA 0.201 4.518 4.320 -0.005 0.000 0.198 584 K C 0.270 176.919 176.600 0.081 0.000 1.024 584 K CA -0.315 56.005 56.287 0.055 0.000 1.148 584 K CB 0.774 33.302 32.500 0.046 0.000 0.860 584 K HN 0.261 nan 8.250 nan 0.000 0.515 585 I N 1.422 122.042 120.570 0.083 0.000 2.354 585 I HA 0.257 4.424 4.170 -0.005 0.000 0.292 585 I C 0.747 176.892 176.117 0.047 0.000 0.989 585 I CA -1.756 59.611 61.300 0.112 0.000 1.188 585 I CB 0.934 39.040 38.000 0.176 0.000 1.342 585 I HN -0.034 nan 8.210 nan 0.000 0.457 586 I N 6.425 127.004 120.570 0.014 0.000 2.996 586 I HA -0.148 4.019 4.170 -0.005 0.000 0.311 586 I C 0.701 176.774 176.117 -0.074 0.000 1.219 586 I CA 0.194 61.477 61.300 -0.029 0.000 1.452 586 I CB 0.189 38.158 38.000 -0.052 0.000 1.319 586 I HN 0.456 nan 8.210 nan 0.000 0.564 587 R N 6.920 127.342 120.500 -0.129 0.000 2.438 587 R HA 0.277 4.614 4.340 -0.005 0.000 0.287 587 R C -0.761 175.333 176.300 -0.343 0.000 1.077 587 R CA -0.690 55.220 56.100 -0.315 0.000 1.034 587 R CB 0.653 30.570 30.300 -0.639 0.000 0.993 587 R HN 0.426 nan 8.270 nan 0.000 0.459 588 L N 3.574 124.621 121.223 -0.292 0.000 2.294 588 L HA 0.261 4.598 4.340 -0.005 0.000 0.283 588 L C -0.292 176.472 176.870 -0.177 0.000 1.015 588 L CA -0.179 54.574 54.840 -0.145 0.000 0.831 588 L CB 0.935 42.980 42.059 -0.024 0.000 1.217 588 L HN 0.506 nan 8.230 nan 0.000 0.420 589 Y N 1.838 122.178 120.300 0.068 0.000 2.347 589 Y HA 0.311 4.858 4.550 -0.005 0.000 0.294 589 Y C 0.726 176.630 175.900 0.006 0.000 1.117 589 Y CA 0.188 58.311 58.100 0.038 0.000 1.184 589 Y CB 0.424 38.888 38.460 0.007 0.000 1.047 589 Y HN 0.609 nan 8.280 nan 0.000 0.546 590 D N -2.555 117.942 120.400 0.162 0.000 2.710 590 D HA 0.249 4.886 4.640 -0.005 0.000 0.276 590 D C -1.813 174.568 176.300 0.135 0.000 1.267 590 D CA -0.638 53.390 54.000 0.047 0.000 0.772 590 D CB 1.375 42.188 40.800 0.022 0.000 1.299 590 D HN -0.084 nan 8.370 nan 0.000 0.421 591 Y N -1.084 119.254 120.300 0.064 0.000 2.624 591 Y HA 0.680 5.227 4.550 -0.005 0.000 0.334 591 Y C -1.418 174.543 175.900 0.101 0.000 1.155 591 Y CA -0.999 57.151 58.100 0.082 0.000 1.046 591 Y CB 1.338 39.827 38.460 0.049 0.000 1.316 591 Y HN 0.200 nan 8.280 nan 0.000 0.457 592 E N 2.771 123.190 120.200 0.366 0.000 2.218 592 E HA 0.595 4.942 4.350 -0.005 0.000 0.263 592 E C -1.970 174.750 176.600 0.200 0.000 0.879 592 E CA -0.878 55.685 56.400 0.271 0.000 0.762 592 E CB 1.965 31.885 29.700 0.366 0.000 1.166 592 E HN 0.800 nan 8.360 nan 0.000 0.415 593 I N 4.372 125.009 120.570 0.111 0.000 2.466 593 I HA 0.461 4.628 4.170 -0.005 0.000 0.289 593 I C -0.603 175.406 176.117 -0.179 0.000 1.026 593 I CA -0.124 61.149 61.300 -0.045 0.000 1.078 593 I CB 1.569 39.589 38.000 0.033 0.000 1.249 593 I HN 0.675 nan 8.210 nan 0.000 0.429 594 T N 1.319 115.625 114.554 -0.414 0.000 2.773 594 T HA 0.401 4.748 4.350 -0.005 0.000 0.278 594 T C 0.387 174.907 174.700 -0.302 0.000 1.011 594 T CA -0.581 61.278 62.100 -0.401 0.000 1.014 594 T CB 1.403 69.894 68.868 -0.629 0.000 1.293 594 T HN 0.493 nan 8.240 nan 0.000 0.554 595 D N -0.063 120.210 120.400 -0.212 0.000 2.347 595 D HA 0.031 4.668 4.640 -0.005 0.000 0.215 595 D C 1.682 177.913 176.300 -0.116 0.000 0.976 595 D CA 0.924 54.847 54.000 -0.128 0.000 0.884 595 D CB 0.169 40.923 40.800 -0.077 0.000 0.915 595 D HN 0.477 nan 8.370 nan 0.000 0.526 596 Q N -0.839 118.856 119.800 -0.176 0.000 2.349 596 Q HA 0.104 4.441 4.340 -0.005 0.000 0.209 596 Q C -0.197 175.819 176.000 0.026 0.000 0.920 596 Q CA 0.441 56.225 55.803 -0.032 0.000 0.901 596 Q CB 0.353 29.157 28.738 0.111 0.000 1.021 596 Q HN 0.413 nan 8.270 nan 0.000 0.519 597 Y N -2.935 117.320 120.300 -0.076 0.000 2.624 597 Y HA 0.621 5.168 4.550 -0.005 0.000 0.334 597 Y C -1.346 174.425 175.900 -0.214 0.000 1.155 597 Y CA -1.954 56.051 58.100 -0.159 0.000 1.046 597 Y CB 0.822 39.229 38.460 -0.088 0.000 1.316 597 Y HN -0.209 nan 8.280 nan 0.000 0.457 598 I N 3.038 123.579 120.570 -0.049 0.000 2.404 598 I HA 0.346 4.513 4.170 -0.005 0.000 0.293 598 I C -1.394 174.780 176.117 0.095 0.000 0.992 598 I CA -1.005 60.279 61.300 -0.027 0.000 1.149 598 I CB 1.301 39.244 38.000 -0.096 0.000 1.315 598 I HN 0.508 nan 8.210 nan 0.000 0.446 599 Y N 5.966 126.461 120.300 0.324 0.000 2.331 599 Y HA 0.580 5.127 4.550 -0.005 0.000 0.338 599 Y C -0.033 175.964 175.900 0.162 0.000 0.992 599 Y CA -1.255 56.981 58.100 0.227 0.000 1.121 599 Y CB 1.466 40.044 38.460 0.196 0.000 1.184 599 Y HN 0.384 nan 8.280 nan 0.000 0.469 600 M N 3.827 123.581 119.600 0.257 0.000 2.190 600 M HA 0.459 4.936 4.480 -0.005 0.000 0.312 600 M C -1.198 175.162 176.300 0.100 0.000 0.990 600 M CA -0.832 54.570 55.300 0.171 0.000 0.927 600 M CB 1.778 34.417 32.600 0.066 0.000 1.571 600 M HN 0.253 nan 8.290 nan 0.000 0.427 601 V N 5.121 125.079 119.914 0.073 0.000 2.385 601 V HA 0.465 4.582 4.120 -0.005 0.000 0.269 601 V C -0.004 176.203 176.094 0.188 0.000 1.043 601 V CA -0.009 62.286 62.300 -0.008 0.000 0.906 601 V CB 0.724 32.420 31.823 -0.211 0.000 0.995 601 V HN 0.902 nan 8.190 nan 0.000 0.467 602 M N 2.435 122.182 119.600 0.244 0.000 2.727 602 M HA 0.480 4.957 4.480 -0.005 0.000 0.300 602 M C -0.090 176.502 176.300 0.487 0.000 1.246 602 M CA -0.724 54.751 55.300 0.291 0.000 0.835 602 M CB 2.232 34.895 32.600 0.105 0.000 1.755 602 M HN 0.568 nan 8.290 nan 0.000 0.473 603 E N 0.516 120.960 120.200 0.406 0.000 2.452 603 E HA 0.012 4.359 4.350 -0.005 0.000 0.261 603 E C -1.330 175.377 176.600 0.178 0.000 0.987 603 E CA -0.062 56.549 56.400 0.350 0.000 0.926 603 E CB 0.749 30.550 29.700 0.168 0.000 0.934 603 E HN 0.588 nan 8.360 nan 0.000 0.452 604 C N 4.640 124.012 119.300 0.121 0.000 2.369 604 C HA 0.653 5.110 4.460 -0.005 0.000 0.358 604 C C 0.630 175.641 174.990 0.035 0.000 1.274 604 C CA -0.105 58.951 59.018 0.062 0.000 1.935 604 C CB -0.681 27.073 27.740 0.024 0.000 2.431 604 C HN 0.769 nan 8.230 nan 0.000 0.545 605 G N 4.957 113.773 108.800 0.025 0.000 2.412 605 G HA2 0.239 4.196 3.960 -0.005 0.000 0.318 605 G HA3 0.239 4.196 3.960 -0.005 0.000 0.318 605 G C 0.559 175.467 174.900 0.012 0.000 1.146 605 G CA -0.292 44.814 45.100 0.011 0.000 0.882 605 G HN 0.834 nan 8.290 nan 0.000 0.501 606 N N -0.273 118.431 118.700 0.007 0.000 2.109 606 N HA 0.009 4.746 4.740 -0.005 0.000 0.188 606 N C 0.536 176.067 175.510 0.034 0.000 1.034 606 N CA 0.985 54.048 53.050 0.021 0.000 0.846 606 N CB 0.180 38.679 38.487 0.020 0.000 1.010 606 N HN 0.513 nan 8.380 nan 0.000 0.425 607 I N 0.510 121.094 120.570 0.023 0.000 2.771 607 I HA 0.004 4.171 4.170 -0.005 0.000 0.291 607 I C -1.611 174.520 176.117 0.024 0.000 1.527 607 I CA -0.815 60.515 61.300 0.051 0.000 1.024 607 I CB 2.002 40.073 38.000 0.119 0.000 1.388 607 I HN -0.014 nan 8.210 nan 0.000 0.447 608 D N 6.191 126.619 120.400 0.047 0.000 2.339 608 D HA 0.015 4.652 4.640 -0.005 0.000 0.245 608 D C 0.839 177.189 176.300 0.085 0.000 1.115 608 D CA -0.475 53.550 54.000 0.042 0.000 0.917 608 D CB 1.745 42.572 40.800 0.045 0.000 1.192 608 D HN 0.537 nan 8.370 nan 0.000 0.428 609 L N 2.128 123.390 121.223 0.065 0.000 2.083 609 L HA -0.193 4.144 4.340 -0.005 0.000 0.209 609 L C 1.854 178.848 176.870 0.208 0.000 1.083 609 L CA 1.834 56.735 54.840 0.101 0.000 0.752 609 L CB -1.421 40.664 42.059 0.044 0.000 0.899 609 L HN 0.569 nan 8.230 nan 0.000 0.433 610 N N -1.117 117.686 118.700 0.172 0.000 2.120 610 N HA -0.171 4.566 4.740 -0.005 0.000 0.188 610 N C 1.820 177.438 175.510 0.179 0.000 1.024 610 N CA 1.666 54.831 53.050 0.191 0.000 0.852 610 N CB -0.131 38.460 38.487 0.175 0.000 1.003 610 N HN 0.409 nan 8.380 nan 0.000 0.424 611 S N -0.991 114.807 115.700 0.164 0.000 2.368 611 S HA -0.100 4.367 4.470 -0.005 0.000 0.224 611 S C 1.466 176.168 174.600 0.171 0.000 1.029 611 S CA 0.851 59.138 58.200 0.146 0.000 0.988 611 S CB -0.542 62.733 63.200 0.125 0.000 0.838 611 S HN 0.592 nan 8.310 nan 0.000 0.462 612 W N 2.309 123.622 121.300 0.022 0.000 2.363 612 W HA -0.014 4.643 4.660 -0.005 0.000 0.296 612 W C 1.626 178.148 176.519 0.006 0.000 1.212 612 W CA 0.993 58.350 57.345 0.020 0.000 1.260 612 W CB -0.342 29.129 29.460 0.017 0.000 1.131 612 W HN 0.184 nan 8.180 nan 0.000 0.530 613 L N 0.354 121.630 121.223 0.087 0.000 2.109 613 L HA -0.155 4.182 4.340 -0.005 0.000 0.207 613 L C 2.459 179.238 176.870 -0.151 0.000 1.086 613 L CA 1.382 56.122 54.840 -0.166 0.000 0.760 613 L CB -0.719 41.189 42.059 -0.252 0.000 0.910 613 L HN -0.114 nan 8.230 nan 0.000 0.437 614 K N 0.227 120.626 120.400 -0.003 0.000 2.097 614 K HA -0.182 4.135 4.320 -0.005 0.000 0.206 614 K C 2.092 178.672 176.600 -0.033 0.000 1.049 614 K CA 1.344 57.655 56.287 0.040 0.000 0.933 614 K CB -0.006 32.548 32.500 0.091 0.000 0.717 614 K HN 0.243 nan 8.250 nan 0.000 0.442 615 K N 0.899 121.249 120.400 -0.083 0.000 2.116 615 K HA -0.045 4.272 4.320 -0.005 0.000 0.203 615 K C 0.653 177.130 176.600 -0.205 0.000 1.052 615 K CA 0.528 56.748 56.287 -0.112 0.000 0.952 615 K CB 0.112 32.562 32.500 -0.085 0.000 0.729 615 K HN -0.144 nan 8.250 nan 0.000 0.446 616 K N 1.520 121.690 120.400 -0.382 0.000 2.379 616 K HA 0.003 4.320 4.320 -0.005 0.000 0.284 616 K C 0.860 177.298 176.600 -0.270 0.000 1.044 616 K CA 0.164 56.175 56.287 -0.460 0.000 0.974 616 K CB 1.125 33.075 32.500 -0.917 0.000 0.962 616 K HN 0.013 nan 8.250 nan 0.000 0.474 617 K N 2.144 122.433 120.400 -0.184 0.000 1.968 617 K HA -0.023 4.294 4.320 -0.005 0.000 0.215 617 K C 0.920 177.454 176.600 -0.111 0.000 1.040 617 K CA 1.864 58.084 56.287 -0.112 0.000 0.959 617 K CB -1.028 31.427 32.500 -0.076 0.000 0.740 617 K HN 0.851 nan 8.250 nan 0.000 0.443 618 S N -0.805 114.832 115.700 -0.104 0.000 2.664 618 S HA 0.727 5.194 4.470 -0.005 0.000 0.304 618 S C -0.162 174.372 174.600 -0.109 0.000 1.099 618 S CA -0.855 57.291 58.200 -0.090 0.000 1.003 618 S CB 1.291 64.459 63.200 -0.053 0.000 1.092 618 S HN 0.342 nan 8.310 nan 0.000 0.525 619 I N 1.312 121.838 120.570 -0.074 0.000 2.412 619 I HA 0.297 4.464 4.170 -0.005 0.000 0.296 619 I C -0.393 175.744 176.117 0.033 0.000 0.987 619 I CA -0.741 60.551 61.300 -0.013 0.000 1.180 619 I CB 1.598 39.623 38.000 0.041 0.000 1.340 619 I HN 0.691 nan 8.210 nan 0.000 0.455 620 D N 8.186 128.634 120.400 0.081 0.000 2.450 620 D HA 0.065 4.702 4.640 -0.005 0.000 0.247 620 D C -1.562 174.798 176.300 0.101 0.000 1.162 620 D CA -1.506 52.548 54.000 0.091 0.000 0.879 620 D CB 1.209 42.083 40.800 0.122 0.000 1.163 620 D HN 0.187 nan 8.370 nan 0.000 0.472 621 P HA -0.129 nan 4.420 nan 0.000 0.217 621 P C 1.183 178.545 177.300 0.103 0.000 1.148 621 P CA 1.008 64.157 63.100 0.083 0.000 0.828 621 P CB -0.041 31.705 31.700 0.077 0.000 0.783 622 W N 1.016 122.286 121.300 -0.050 0.000 2.409 622 W HA -0.082 4.575 4.660 -0.004 0.000 0.299 622 W C 2.497 178.933 176.519 -0.138 0.000 1.203 622 W CA 1.457 58.753 57.345 -0.082 0.000 1.298 622 W CB -0.321 29.097 29.460 -0.070 0.000 1.127 622 W HN -0.051 nan 8.180 nan 0.000 0.528 623 E N 0.120 120.424 120.200 0.174 0.000 2.072 623 E HA -0.277 4.070 4.350 -0.005 0.000 0.191 623 E C 2.325 178.669 176.600 -0.427 0.000 0.985 623 E CA 1.583 57.881 56.400 -0.169 0.000 0.801 623 E CB -0.266 29.409 29.700 -0.042 0.000 0.750 623 E HN 0.200 nan 8.360 nan 0.000 0.452 624 R N 0.910 121.339 120.500 -0.118 0.000 2.073 624 R HA -0.188 4.149 4.340 -0.005 0.000 0.234 624 R C 2.389 178.702 176.300 0.022 0.000 1.134 624 R CA 1.984 58.086 56.100 0.003 0.000 0.952 624 R CB -0.169 30.167 30.300 0.061 0.000 0.850 624 R HN -0.016 nan 8.270 nan 0.000 0.433 625 K N -0.292 120.065 120.400 -0.072 0.000 2.097 625 K HA -0.117 4.200 4.320 -0.005 0.000 0.206 625 K C 2.137 178.590 176.600 -0.245 0.000 1.049 625 K CA 1.699 57.866 56.287 -0.200 0.000 0.933 625 K CB -0.172 32.046 32.500 -0.471 0.000 0.717 625 K HN 0.128 nan 8.250 nan 0.000 0.442 626 S N -0.498 114.942 115.700 -0.434 0.000 2.355 626 S HA -0.122 4.345 4.470 -0.005 0.000 0.222 626 S C 1.805 176.336 174.600 -0.115 0.000 1.031 626 S CA 0.887 58.823 58.200 -0.440 0.000 0.993 626 S CB -0.314 62.458 63.200 -0.714 0.000 0.859 626 S HN 0.379 nan 8.310 nan 0.000 0.453 627 Y N 0.806 121.016 120.300 -0.149 0.000 2.181 627 Y HA -0.085 4.462 4.550 -0.005 0.000 0.288 627 Y C 2.209 178.061 175.900 -0.079 0.000 1.146 627 Y CA 0.170 58.187 58.100 -0.139 0.000 1.164 627 Y CB -1.375 36.992 38.460 -0.155 0.000 0.982 627 Y HN 0.508 nan 8.280 nan 0.000 0.515 628 W N 1.862 123.152 121.300 -0.017 0.000 2.318 628 W HA -0.282 4.374 4.660 -0.006 0.000 0.313 628 W C 1.725 178.196 176.519 -0.080 0.000 1.221 628 W CA 2.122 59.439 57.345 -0.047 0.000 1.266 628 W CB -0.081 29.416 29.460 0.062 0.000 1.150 628 W HN 0.127 nan 8.180 nan 0.000 0.496 629 K N 0.261 120.607 120.400 -0.089 0.000 2.032 629 K HA -0.226 4.091 4.320 -0.005 0.000 0.209 629 K C 1.692 178.159 176.600 -0.221 0.000 1.048 629 K CA 2.061 58.215 56.287 -0.223 0.000 0.927 629 K CB -0.729 31.673 32.500 -0.162 0.000 0.712 629 K HN 0.389 nan 8.250 nan 0.000 0.441 630 N N 0.717 119.330 118.700 -0.145 0.000 2.084 630 N HA -0.148 4.589 4.740 -0.005 0.000 0.190 630 N C 2.012 177.432 175.510 -0.151 0.000 1.030 630 N CA 1.267 54.251 53.050 -0.110 0.000 0.849 630 N CB -0.128 38.321 38.487 -0.063 0.000 1.012 630 N HN 0.134 nan 8.380 nan 0.000 0.423 631 M N 0.865 120.295 119.600 -0.284 0.000 2.080 631 M HA -0.179 4.298 4.480 -0.005 0.000 0.260 631 M C 2.138 178.261 176.300 -0.294 0.000 1.068 631 M CA 1.468 56.542 55.300 -0.376 0.000 1.109 631 M CB -0.407 31.815 32.600 -0.631 0.000 1.342 631 M HN 0.185 nan 8.290 nan 0.000 0.405 632 L N -0.290 120.631 121.223 -0.504 0.000 2.012 632 L HA -0.258 4.079 4.340 -0.005 0.000 0.210 632 L C 2.533 179.270 176.870 -0.222 0.000 1.073 632 L CA 1.664 56.224 54.840 -0.466 0.000 0.748 632 L CB -0.743 40.936 42.059 -0.633 0.000 0.891 632 L HN 0.430 nan 8.230 nan 0.000 0.431 633 E N 0.143 120.249 120.200 -0.158 0.000 2.077 633 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 633 E C 2.172 178.777 176.600 0.009 0.000 0.989 633 E CA 1.148 57.527 56.400 -0.036 0.000 0.800 633 E CB 0.045 29.726 29.700 -0.031 0.000 0.746 633 E HN 0.459 nan 8.360 nan 0.000 0.452 634 A N 0.539 123.360 122.820 0.003 0.000 1.855 634 A HA -0.122 4.195 4.320 -0.005 0.000 0.215 634 A C 2.409 179.970 177.584 -0.038 0.000 1.191 634 A CA 1.495 53.552 52.037 0.034 0.000 0.613 634 A CB -0.703 18.383 19.000 0.143 0.000 0.829 634 A HN 0.223 nan 8.150 nan 0.000 0.442 635 V N -0.219 119.654 119.914 -0.069 0.000 2.358 635 V HA -0.272 3.845 4.120 -0.005 0.000 0.246 635 V C 2.433 178.300 176.094 -0.377 0.000 1.047 635 V CA 2.084 64.246 62.300 -0.231 0.000 1.035 635 V CB -1.093 30.586 31.823 -0.241 0.000 0.658 635 V HN 0.790 nan 8.190 nan 0.000 0.452 636 H N 0.341 119.222 119.070 -0.315 0.000 2.321 636 H HA -0.224 4.329 4.556 -0.005 0.000 0.295 636 H C 2.360 177.628 175.328 -0.100 0.000 1.102 636 H CA 2.157 58.088 56.048 -0.194 0.000 1.266 636 H CB 0.063 29.756 29.762 -0.115 0.000 1.363 636 H HN 0.433 nan 8.280 nan 0.000 0.492 637 T N 1.844 116.308 114.554 -0.151 0.000 2.652 637 T HA -0.165 4.182 4.350 -0.005 0.000 0.267 637 T C 2.188 176.824 174.700 -0.106 0.000 1.039 637 T CA 1.874 63.893 62.100 -0.135 0.000 1.153 637 T CB -0.395 68.450 68.868 -0.038 0.000 0.863 637 T HN 0.604 nan 8.240 nan 0.000 0.428 638 I N -0.688 119.760 120.570 -0.204 0.000 2.315 638 I HA -0.149 4.018 4.170 -0.005 0.000 0.248 638 I C 2.301 178.384 176.117 -0.058 0.000 1.117 638 I CA 1.629 62.764 61.300 -0.274 0.000 1.404 638 I CB -0.740 36.951 38.000 -0.516 0.000 1.071 638 I HN 0.351 nan 8.210 nan 0.000 0.419 639 H N 0.866 119.849 119.070 -0.144 0.000 2.387 639 H HA -0.127 4.427 4.556 -0.004 0.000 0.299 639 H C 2.117 177.358 175.328 -0.146 0.000 1.090 639 H CA 1.374 57.355 56.048 -0.111 0.000 1.332 639 H CB 0.009 29.745 29.762 -0.045 0.000 1.386 639 H HN 0.539 nan 8.280 nan 0.000 0.516 640 Q N -0.006 119.737 119.800 -0.096 0.000 2.291 640 Q HA -0.129 4.208 4.340 -0.005 0.000 0.205 640 Q C 0.814 176.595 176.000 -0.365 0.000 0.970 640 Q CA 1.029 56.680 55.803 -0.253 0.000 0.876 640 Q CB 0.182 28.687 28.738 -0.388 0.000 0.935 640 Q HN 0.662 nan 8.270 nan 0.000 0.455 641 H N -1.763 117.223 119.070 -0.140 0.000 2.520 641 H HA 0.238 4.790 4.556 -0.005 0.000 0.284 641 H C 0.778 176.053 175.328 -0.087 0.000 1.037 641 H CA 0.482 56.475 56.048 -0.093 0.000 1.168 641 H CB 0.850 30.567 29.762 -0.076 0.000 1.497 641 H HN 0.341 nan 8.280 nan 0.000 0.547 642 G N 0.854 109.627 108.800 -0.045 0.000 2.136 642 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.242 642 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.242 642 G C -0.012 174.812 174.900 -0.127 0.000 0.989 642 G CA -0.005 45.051 45.100 -0.074 0.000 0.682 642 G HN 0.345 nan 8.290 nan 0.000 0.522 643 I N 1.065 121.542 120.570 -0.155 0.000 2.312 643 I HA 0.422 4.589 4.170 -0.005 0.000 0.290 643 I C 0.388 176.478 176.117 -0.045 0.000 1.008 643 I CA -1.065 60.122 61.300 -0.189 0.000 1.226 643 I CB 1.797 39.586 38.000 -0.351 0.000 1.371 643 I HN -0.118 nan 8.210 nan 0.000 0.468 644 V N 5.976 125.853 119.914 -0.061 0.000 2.383 644 V HA 0.085 4.202 4.120 -0.005 0.000 0.275 644 V C 1.190 177.327 176.094 0.071 0.000 1.036 644 V CA -0.380 61.928 62.300 0.012 0.000 0.889 644 V CB 1.072 32.855 31.823 -0.066 0.000 0.985 644 V HN 0.751 nan 8.190 nan 0.000 0.459 645 H N 4.483 123.603 119.070 0.083 0.000 2.270 645 H HA -0.146 4.407 4.556 -0.005 0.000 0.299 645 H C 1.946 177.306 175.328 0.053 0.000 1.077 645 H CA 2.299 58.382 56.048 0.058 0.000 1.294 645 H CB 0.382 30.183 29.762 0.066 0.000 1.371 645 H HN 1.028 nan 8.280 nan 0.000 0.491 646 S N -0.785 115.088 115.700 0.288 0.000 2.857 646 S HA -0.232 4.235 4.470 -0.005 0.000 0.268 646 S C 0.256 175.001 174.600 0.241 0.000 1.297 646 S CA 1.627 59.946 58.200 0.197 0.000 1.280 646 S CB -1.942 61.309 63.200 0.085 0.000 1.562 646 S HN 0.598 nan 8.310 nan 0.000 0.661 647 D N 0.535 121.194 120.400 0.431 0.000 3.007 647 D HA 0.439 5.076 4.640 -0.005 0.000 0.363 647 D C -0.184 176.215 176.300 0.165 0.000 1.474 647 D CA -0.403 53.777 54.000 0.300 0.000 0.767 647 D CB 0.148 41.097 40.800 0.247 0.000 1.227 647 D HN 0.622 nan 8.370 nan 0.000 0.471 648 L N 1.222 122.448 121.223 0.005 0.000 2.410 648 L HA 0.360 4.697 4.340 -0.005 0.000 0.273 648 L C 0.430 177.205 176.870 -0.159 0.000 1.152 648 L CA 0.441 55.144 54.840 -0.228 0.000 0.855 648 L CB 0.640 42.637 42.059 -0.104 0.000 1.129 648 L HN -0.053 nan 8.230 nan 0.000 0.463 649 K N 3.142 123.391 120.400 -0.251 0.000 2.533 649 K HA 0.349 4.666 4.320 -0.005 0.000 0.272 649 K C -2.148 174.359 176.600 -0.155 0.000 0.985 649 K CA -1.569 54.420 56.287 -0.497 0.000 0.876 649 K CB 1.548 33.829 32.500 -0.366 0.000 1.452 649 K HN 0.018 nan 8.250 nan 0.000 0.439 650 P HA -0.225 nan 4.420 nan 0.000 0.216 650 P C 0.867 178.256 177.300 0.148 0.000 1.150 650 P CA 1.481 64.670 63.100 0.149 0.000 0.843 650 P CB 0.084 31.891 31.700 0.179 0.000 0.787 651 A N -0.639 122.213 122.820 0.053 0.000 2.131 651 A HA -0.213 4.104 4.320 -0.005 0.000 0.220 651 A C 1.775 179.333 177.584 -0.044 0.000 1.158 651 A CA 1.697 53.749 52.037 0.025 0.000 0.665 651 A CB -1.652 17.360 19.000 0.020 0.000 0.795 651 A HN 0.274 nan 8.150 nan 0.000 0.460 652 N N -1.728 116.890 118.700 -0.137 0.000 2.515 652 N HA 0.146 4.883 4.740 -0.005 0.000 0.185 652 N C -0.669 174.497 175.510 -0.573 0.000 1.109 652 N CA 0.222 53.056 53.050 -0.359 0.000 0.903 652 N CB 0.069 38.229 38.487 -0.546 0.000 0.969 652 N HN 0.456 nan 8.380 nan 0.000 0.450 653 F N 0.363 120.268 119.950 -0.075 0.000 2.508 653 F HA 0.484 5.008 4.527 -0.006 0.000 0.325 653 F C -0.270 175.464 175.800 -0.110 0.000 1.090 653 F CA -1.136 56.805 58.000 -0.098 0.000 0.945 653 F CB 1.332 40.254 39.000 -0.130 0.000 1.156 653 F HN -0.218 nan 8.300 nan 0.000 0.463 654 L N 3.983 125.233 121.223 0.043 0.000 2.365 654 L HA 0.613 4.950 4.340 -0.005 0.000 0.273 654 L C -0.806 176.004 176.870 -0.100 0.000 1.000 654 L CA -0.613 54.209 54.840 -0.030 0.000 0.819 654 L CB 1.449 43.493 42.059 -0.026 0.000 1.284 654 L HN 0.455 nan 8.230 nan 0.000 0.418 655 I N 5.603 126.074 120.570 -0.165 0.000 2.379 655 I HA 0.321 4.488 4.170 -0.005 0.000 0.290 655 I C -0.722 175.334 176.117 -0.101 0.000 1.063 655 I CA -0.413 60.748 61.300 -0.230 0.000 1.351 655 I CB 0.806 38.587 38.000 -0.365 0.000 1.410 655 I HN 0.236 nan 8.210 nan 0.000 0.505 656 V N 3.834 123.707 119.914 -0.069 0.000 2.419 656 V HA 0.394 4.511 4.120 -0.005 0.000 0.287 656 V C 0.353 176.448 176.094 0.001 0.000 1.017 656 V CA -0.104 62.185 62.300 -0.018 0.000 0.844 656 V CB 0.977 32.801 31.823 0.002 0.000 1.011 656 V HN 0.939 nan 8.190 nan 0.000 0.429 657 D N 2.331 122.739 120.400 0.013 0.000 2.873 657 D HA 0.100 4.737 4.640 -0.005 0.000 0.228 657 D C 1.587 177.917 176.300 0.050 0.000 1.122 657 D CA 1.278 55.297 54.000 0.031 0.000 0.758 657 D CB -1.460 39.361 40.800 0.034 0.000 1.094 657 D HN 2.533 nan 8.370 nan 0.000 0.434 658 G N -1.694 107.139 108.800 0.056 0.000 2.180 658 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.263 658 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.263 658 G C 0.422 175.411 174.900 0.149 0.000 0.989 658 G CA 1.323 46.490 45.100 0.112 0.000 0.692 658 G HN 1.708 nan 8.290 nan 0.000 0.526 659 M N 0.196 119.830 119.600 0.057 0.000 2.395 659 M HA 0.614 5.091 4.480 -0.005 0.000 0.307 659 M C -0.233 176.018 176.300 -0.081 0.000 1.091 659 M CA -0.881 54.440 55.300 0.034 0.000 0.919 659 M CB 1.425 34.042 32.600 0.028 0.000 1.662 659 M HN 0.033 nan 8.290 nan 0.000 0.440 660 L N 4.879 126.018 121.223 -0.141 0.000 2.331 660 L HA 0.393 4.730 4.340 -0.005 0.000 0.278 660 L C -0.418 176.446 176.870 -0.011 0.000 1.106 660 L CA -0.043 54.678 54.840 -0.197 0.000 0.824 660 L CB 0.824 42.682 42.059 -0.336 0.000 1.142 660 L HN 0.662 nan 8.230 nan 0.000 0.443 661 K N 3.847 124.277 120.400 0.051 0.000 2.378 661 K HA 0.393 4.710 4.320 -0.005 0.000 0.252 661 K C -1.089 175.585 176.600 0.123 0.000 0.931 661 K CA -1.048 55.294 56.287 0.091 0.000 0.794 661 K CB 2.738 35.257 32.500 0.032 0.000 1.181 661 K HN 0.245 nan 8.250 nan 0.000 0.425 662 L N 4.920 126.206 121.223 0.104 0.000 2.418 662 L HA 0.155 4.492 4.340 -0.005 0.000 0.274 662 L C 0.745 177.574 176.870 -0.069 0.000 1.135 662 L CA 0.395 55.172 54.840 -0.105 0.000 0.870 662 L CB 0.286 42.337 42.059 -0.013 0.000 1.154 662 L HN 0.776 nan 8.230 nan 0.000 0.462 663 I N -0.004 120.466 120.570 -0.166 0.000 3.783 663 I HA 0.410 4.577 4.170 -0.005 0.000 0.310 663 I C -0.168 175.813 176.117 -0.227 0.000 1.274 663 I CA -0.009 61.197 61.300 -0.155 0.000 1.294 663 I CB 0.257 38.181 38.000 -0.126 0.000 1.051 663 I HN 0.620 nan 8.210 nan 0.000 0.435 664 D N -0.700 119.595 120.400 -0.175 0.000 2.859 664 D HA 0.370 5.007 4.640 -0.005 0.000 0.223 664 D C -0.339 176.049 176.300 0.147 0.000 1.218 664 D CA -0.602 53.308 54.000 -0.151 0.000 0.850 664 D CB 1.393 42.165 40.800 -0.047 0.000 1.656 664 D HN -0.056 nan 8.370 nan 0.000 0.484 665 F N 1.589 121.495 119.950 -0.074 0.000 2.678 665 F HA 0.380 4.904 4.527 -0.005 0.000 0.305 665 F C 1.949 177.433 175.800 -0.526 0.000 1.090 665 F CA 0.079 57.989 58.000 -0.150 0.000 1.272 665 F CB 0.300 39.220 39.000 -0.133 0.000 1.060 665 F HN 0.673 nan 8.300 nan 0.000 0.576 666 G N 0.655 109.189 108.800 -0.442 0.000 2.159 666 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.256 666 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.256 666 G C 1.139 175.903 174.900 -0.226 0.000 0.977 666 G CA 0.698 45.463 45.100 -0.558 0.000 0.652 666 G HN 0.390 nan 8.290 nan 0.000 0.531 667 I N 0.283 120.784 120.570 -0.115 0.000 2.364 667 I HA 0.202 4.369 4.170 -0.005 0.000 0.241 667 I C 3.012 179.126 176.117 -0.004 0.000 1.082 667 I CA 1.322 62.597 61.300 -0.041 0.000 1.401 667 I CB -0.540 37.470 38.000 0.017 0.000 1.126 667 I HN 0.204 nan 8.210 nan 0.000 0.429 668 A N 0.803 123.635 122.820 0.020 0.000 1.855 668 A HA -0.213 4.104 4.320 -0.005 0.000 0.215 668 A C 2.104 179.755 177.584 0.112 0.000 1.191 668 A CA 2.141 54.250 52.037 0.120 0.000 0.613 668 A CB -0.810 18.262 19.000 0.119 0.000 0.829 668 A HN 0.421 nan 8.150 nan 0.000 0.442 669 N N -0.228 118.489 118.700 0.028 0.000 2.084 669 N HA -0.132 4.605 4.740 -0.005 0.000 0.190 669 N C 1.082 176.610 175.510 0.029 0.000 1.030 669 N CA 1.089 54.153 53.050 0.025 0.000 0.849 669 N CB -0.575 37.904 38.487 -0.012 0.000 1.012 669 N HN 0.625 nan 8.380 nan 0.000 0.423 686 T N -1.557 113.123 114.554 0.210 0.000 3.254 686 T HA 0.496 4.843 4.350 -0.005 0.000 0.267 686 T C 1.974 176.812 174.700 0.231 0.000 0.946 686 T CA 1.578 63.825 62.100 0.245 0.000 0.991 686 T CB 0.049 69.004 68.868 0.145 0.000 1.205 686 T HN 0.857 nan 8.240 nan 0.000 0.494 687 V N 2.744 122.737 119.914 0.130 0.000 2.913 687 V HA -0.115 4.002 4.120 -0.005 0.000 0.260 687 V C 2.171 178.308 176.094 0.070 0.000 1.098 687 V CA 1.202 63.551 62.300 0.082 0.000 1.121 687 V CB -0.487 31.349 31.823 0.023 0.000 0.714 687 V HN 0.556 nan 8.190 nan 0.000 0.487 688 N N -0.578 118.140 118.700 0.031 0.000 2.396 688 N HA -0.107 4.630 4.740 -0.005 0.000 0.180 688 N C 1.275 176.679 175.510 -0.177 0.000 1.028 688 N CA 1.206 54.175 53.050 -0.135 0.000 0.893 688 N CB -0.049 38.224 38.487 -0.356 0.000 0.967 688 N HN 0.593 nan 8.380 nan 0.000 0.440 689 Y N 0.055 120.482 120.300 0.211 0.000 2.457 689 Y HA 0.291 4.838 4.550 -0.005 0.000 0.263 689 Y C 1.020 177.136 175.900 0.360 0.000 1.164 689 Y CA -0.413 57.858 58.100 0.284 0.000 1.274 689 Y CB 0.054 38.646 38.460 0.220 0.000 1.097 689 Y HN -0.064 nan 8.280 nan 0.000 0.523 690 M N 4.239 124.041 119.600 0.335 0.000 2.246 690 M HA 0.162 4.639 4.480 -0.005 0.000 0.350 690 M C -2.493 173.796 176.300 -0.020 0.000 1.406 690 M CA -1.739 53.660 55.300 0.164 0.000 1.089 690 M CB 0.660 33.288 32.600 0.045 0.000 1.782 690 M HN -0.144 nan 8.290 nan 0.000 0.457 691 P HA 0.251 nan 4.420 nan 0.000 0.277 691 P C -2.528 174.367 177.300 -0.675 0.000 1.240 691 P CA -1.390 61.213 63.100 -0.828 0.000 0.798 691 P CB 0.107 31.556 31.700 -0.418 0.000 0.979 692 P HA -0.184 nan 4.420 nan 0.000 0.218 692 P C 1.299 178.399 177.300 -0.333 0.000 1.148 692 P CA 1.663 64.428 63.100 -0.557 0.000 0.822 692 P CB -0.091 31.270 31.700 -0.565 0.000 0.784 693 E N 0.418 120.444 120.200 -0.290 0.000 2.274 693 E HA -0.085 4.262 4.350 -0.005 0.000 0.194 693 E C 1.849 178.366 176.600 -0.138 0.000 0.996 693 E CA 1.153 57.450 56.400 -0.171 0.000 0.840 693 E CB -0.946 28.683 29.700 -0.120 0.000 0.772 693 E HN 0.144 nan 8.360 nan 0.000 0.491 694 A N 1.627 124.355 122.820 -0.153 0.000 1.929 694 A HA -0.005 4.312 4.320 -0.005 0.000 0.216 694 A C 2.305 179.820 177.584 -0.115 0.000 1.176 694 A CA 1.004 52.977 52.037 -0.108 0.000 0.628 694 A CB -0.494 18.455 19.000 -0.085 0.000 0.816 694 A HN 0.222 nan 8.150 nan 0.000 0.444 695 I N -0.653 119.823 120.570 -0.157 0.000 2.286 695 I HA -0.185 3.982 4.170 -0.005 0.000 0.245 695 I C 2.169 178.199 176.117 -0.145 0.000 1.104 695 I CA 1.291 62.494 61.300 -0.161 0.000 1.397 695 I CB -0.145 37.726 38.000 -0.215 0.000 1.072 695 I HN 0.161 nan 8.210 nan 0.000 0.417 696 K N 0.235 120.550 120.400 -0.142 0.000 2.365 696 K HA -0.137 4.180 4.320 -0.005 0.000 0.199 696 K C 1.118 177.668 176.600 -0.084 0.000 1.045 696 K CA 0.740 56.962 56.287 -0.109 0.000 0.962 696 K CB -0.091 32.348 32.500 -0.102 0.000 0.759 696 K HN 0.110 nan 8.250 nan 0.000 0.469 697 D N 0.107 120.458 120.400 -0.082 0.000 2.363 697 D HA 0.025 4.662 4.640 -0.005 0.000 0.226 697 D C -0.028 176.238 176.300 -0.057 0.000 1.020 697 D CA 0.531 54.493 54.000 -0.063 0.000 0.892 697 D CB 0.240 41.004 40.800 -0.059 0.000 0.900 697 D HN 0.026 nan 8.370 nan 0.000 0.531 710 K N 1.074 121.455 120.400 -0.033 0.000 2.366 710 K HA 0.651 4.968 4.320 -0.005 0.000 0.198 710 K C 0.799 177.379 176.600 -0.033 0.000 1.044 710 K CA 1.039 57.305 56.287 -0.035 0.000 0.973 710 K CB -0.776 31.697 32.500 -0.045 0.000 0.767 710 K HN 0.804 nan 8.250 nan 0.000 0.475 711 I N 2.526 123.077 120.570 -0.031 0.000 2.517 711 I HA 0.324 4.491 4.170 -0.005 0.000 0.285 711 I C 0.790 176.891 176.117 -0.026 0.000 1.106 711 I CA -0.214 61.072 61.300 -0.023 0.000 1.402 711 I CB -0.117 37.873 38.000 -0.017 0.000 1.399 711 I HN 0.635 nan 8.210 nan 0.000 0.535 712 S N 5.667 121.354 115.700 -0.022 0.000 2.811 712 S HA 0.646 5.113 4.470 -0.005 0.000 0.311 712 S C -2.212 172.347 174.600 -0.068 0.000 1.152 712 S CA -1.327 56.844 58.200 -0.047 0.000 0.864 712 S CB 1.729 64.910 63.200 -0.031 0.000 1.226 712 S HN 0.325 nan 8.310 nan 0.000 0.541 713 P HA -0.020 nan 4.420 nan 0.000 0.217 713 P C 0.854 178.172 177.300 0.031 0.000 1.148 713 P CA 1.283 64.201 63.100 -0.303 0.000 0.828 713 P CB -0.026 31.424 31.700 -0.417 0.000 0.783 714 K N -0.792 119.646 120.400 0.063 0.000 2.280 714 K HA -0.039 4.278 4.320 -0.005 0.000 0.202 714 K C 2.063 178.776 176.600 0.188 0.000 1.047 714 K CA 1.069 57.440 56.287 0.140 0.000 0.942 714 K CB -0.634 31.934 32.500 0.112 0.000 0.739 714 K HN 0.037 nan 8.250 nan 0.000 0.457 715 S N 1.089 116.875 115.700 0.144 0.000 2.382 715 S HA -0.138 4.329 4.470 -0.005 0.000 0.228 715 S C 1.129 175.892 174.600 0.273 0.000 1.027 715 S CA 1.457 59.761 58.200 0.173 0.000 0.991 715 S CB -0.220 63.038 63.200 0.098 0.000 0.823 715 S HN 0.344 nan 8.310 nan 0.000 0.469 716 D N 0.982 121.545 120.400 0.273 0.000 2.183 716 D HA 0.001 4.638 4.640 -0.005 0.000 0.203 716 D C 2.001 178.477 176.300 0.293 0.000 0.969 716 D CA 0.504 54.684 54.000 0.299 0.000 0.842 716 D CB -0.350 40.668 40.800 0.363 0.000 0.957 716 D HN 0.205 nan 8.370 nan 0.000 0.484 717 V N 1.037 121.130 119.914 0.299 0.000 2.343 717 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 717 V C 2.206 178.495 176.094 0.325 0.000 1.051 717 V CA 1.301 63.770 62.300 0.283 0.000 1.036 717 V CB -0.502 31.474 31.823 0.255 0.000 0.654 717 V HN 0.395 nan 8.190 nan 0.000 0.451 718 W N 1.215 122.629 121.300 0.190 0.000 2.333 718 W HA -0.227 4.433 4.660 0.000 0.000 0.316 718 W C 2.530 179.188 176.519 0.232 0.000 1.215 718 W CA 2.285 59.745 57.345 0.191 0.000 1.278 718 W CB -0.555 28.998 29.460 0.156 0.000 1.154 718 W HN 0.333 nan 8.180 nan 0.000 0.486 719 S N 1.477 117.470 115.700 0.489 0.000 2.356 719 S HA -0.207 4.260 4.470 -0.005 0.000 0.223 719 S C 2.012 176.822 174.600 0.349 0.000 1.032 719 S CA 1.698 60.163 58.200 0.441 0.000 1.005 719 S CB -0.848 62.587 63.200 0.391 0.000 0.867 719 S HN 0.264 nan 8.310 nan 0.000 0.449 720 L N 1.061 122.470 121.223 0.310 0.000 2.042 720 L HA -0.132 4.205 4.340 -0.005 0.000 0.210 720 L C 2.799 179.918 176.870 0.415 0.000 1.076 720 L CA 1.315 56.371 54.840 0.359 0.000 0.749 720 L CB -1.227 41.015 42.059 0.305 0.000 0.893 720 L HN 0.450 nan 8.230 nan 0.000 0.432 721 G N -0.864 108.102 108.800 0.276 0.000 2.469 721 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.219 721 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.219 721 G C 1.607 176.521 174.900 0.022 0.000 1.150 721 G CA 1.068 46.213 45.100 0.075 0.000 0.763 721 G HN 0.433 nan 8.290 nan 0.000 0.561 722 C N 0.330 119.630 119.300 0.000 0.000 2.425 722 C HA 0.058 4.515 4.460 -0.005 0.000 0.277 722 C C 2.850 178.035 174.990 0.325 0.000 1.280 722 C CA 0.431 59.478 59.018 0.048 0.000 1.744 722 C CB -0.952 26.810 27.740 0.037 0.000 1.989 722 C HN 0.482 nan 8.230 nan 0.000 0.491 723 I N 0.221 121.058 120.570 0.445 0.000 2.226 723 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 723 I C 2.458 178.756 176.117 0.303 0.000 1.100 723 I CA 1.272 62.850 61.300 0.463 0.000 1.374 723 I CB -0.482 37.717 38.000 0.331 0.000 1.057 723 I HN 0.278 nan 8.210 nan 0.000 0.413 724 L N -0.086 121.233 121.223 0.161 0.000 2.109 724 L HA -0.214 4.123 4.340 -0.005 0.000 0.207 724 L C 2.459 179.300 176.870 -0.049 0.000 1.086 724 L CA 1.632 56.427 54.840 -0.075 0.000 0.760 724 L CB -0.794 40.923 42.059 -0.570 0.000 0.910 724 L HN 0.160 nan 8.230 nan 0.000 0.437 725 Y N -1.361 118.902 120.300 -0.062 0.000 2.114 725 Y HA -0.376 4.172 4.550 -0.004 0.000 0.282 725 Y C 2.553 178.525 175.900 0.120 0.000 1.165 725 Y CA 2.358 60.466 58.100 0.013 0.000 1.148 725 Y CB -0.533 37.934 38.460 0.011 0.000 0.972 725 Y HN 0.360 nan 8.280 nan 0.000 0.504 726 Y N 0.370 120.805 120.300 0.225 0.000 2.165 726 Y HA -0.303 4.244 4.550 -0.005 0.000 0.286 726 Y C 2.152 178.090 175.900 0.064 0.000 1.155 726 Y CA 1.792 59.990 58.100 0.163 0.000 1.164 726 Y CB -0.781 37.812 38.460 0.221 0.000 0.978 726 Y HN 0.238 nan 8.280 nan 0.000 0.513 727 M N -1.202 118.452 119.600 0.090 0.000 2.476 727 M HA -0.135 4.342 4.480 -0.005 0.000 0.262 727 M C 1.550 177.788 176.300 -0.104 0.000 1.079 727 M CA 1.608 56.888 55.300 -0.032 0.000 1.104 727 M CB -0.137 32.481 32.600 0.030 0.000 1.409 727 M HN 0.127 nan 8.290 nan 0.000 0.467 728 T N -1.506 112.918 114.554 -0.217 0.000 2.988 728 T HA 0.011 4.358 4.350 -0.005 0.000 0.240 728 T C 0.753 175.152 174.700 -0.502 0.000 1.014 728 T CA 0.841 62.658 62.100 -0.472 0.000 1.155 728 T CB -0.037 68.337 68.868 -0.823 0.000 0.872 728 T HN 0.250 nan 8.240 nan 0.000 0.440 729 Y N 0.843 120.995 120.300 -0.247 0.000 2.555 729 Y HA 0.474 5.021 4.550 -0.005 0.000 0.259 729 Y C 1.734 177.595 175.900 -0.065 0.000 1.179 729 Y CA -0.775 57.182 58.100 -0.239 0.000 1.230 729 Y CB -0.147 38.007 38.460 -0.510 0.000 1.146 729 Y HN 0.363 nan 8.280 nan 0.000 0.526 730 G N 1.190 110.089 108.800 0.166 0.000 2.166 730 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.260 730 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.260 730 G C 0.176 175.280 174.900 0.340 0.000 0.986 730 G CA 0.821 46.074 45.100 0.256 0.000 0.683 730 G HN 0.504 nan 8.290 nan 0.000 0.527 731 K N -1.463 119.117 120.400 0.299 0.000 2.575 731 K HA 0.671 4.988 4.320 -0.005 0.000 0.279 731 K C -0.025 176.623 176.600 0.080 0.000 0.969 731 K CA -0.404 55.905 56.287 0.036 0.000 0.868 731 K CB 0.654 33.170 32.500 0.027 0.000 1.457 731 K HN 0.444 nan 8.250 nan 0.000 0.426 732 T N -1.654 112.768 114.554 -0.220 0.000 2.868 732 T HA 0.216 4.563 4.350 -0.005 0.000 0.292 732 T C -1.857 172.661 174.700 -0.304 0.000 1.028 732 T CA -1.386 60.586 62.100 -0.213 0.000 1.059 732 T CB 0.694 69.295 68.868 -0.445 0.000 0.991 732 T HN 0.380 nan 8.240 nan 0.000 0.531 733 P HA 0.050 nan 4.420 nan 0.000 0.220 733 P C 0.338 177.070 177.300 -0.946 0.000 1.148 733 P CA 0.982 63.346 63.100 -1.226 0.000 0.803 733 P CB -0.090 30.620 31.700 -1.650 0.000 0.782 734 F N -2.036 117.773 119.950 -0.235 0.000 2.698 734 F HA 0.322 4.848 4.527 -0.003 0.000 0.304 734 F C 2.054 177.777 175.800 -0.128 0.000 1.108 734 F CA -0.359 57.552 58.000 -0.148 0.000 1.263 734 F CB -0.582 38.334 39.000 -0.139 0.000 1.013 734 F HN -0.183 nan 8.300 nan 0.000 0.532 735 Q N 0.626 120.398 119.800 -0.046 0.000 2.197 735 Q HA -0.280 4.057 4.340 -0.005 0.000 0.207 735 Q C 1.704 177.694 176.000 -0.018 0.000 0.984 735 Q CA 1.958 57.728 55.803 -0.056 0.000 0.869 735 Q CB 0.113 28.786 28.738 -0.109 0.000 0.906 735 Q HN 0.457 nan 8.270 nan 0.000 0.426 736 Q N 0.093 119.890 119.800 -0.006 0.000 2.135 736 Q HA -0.071 4.266 4.340 -0.005 0.000 0.204 736 Q C 0.165 176.179 176.000 0.024 0.000 0.981 736 Q CA 0.886 56.694 55.803 0.008 0.000 0.856 736 Q CB -0.074 28.673 28.738 0.015 0.000 0.902 736 Q HN 0.379 nan 8.270 nan 0.000 0.425 737 I N 1.071 121.666 120.570 0.041 0.000 2.347 737 I HA 0.029 4.196 4.170 -0.005 0.000 0.294 737 I C 0.711 176.836 176.117 0.014 0.000 1.090 737 I CA -0.027 61.293 61.300 0.033 0.000 1.314 737 I CB 0.501 38.521 38.000 0.034 0.000 1.423 737 I HN 0.134 nan 8.210 nan 0.000 0.503 738 I N 4.003 124.579 120.570 0.011 0.000 2.339 738 I HA -0.102 4.065 4.170 -0.005 0.000 0.245 738 I C 1.520 177.639 176.117 0.004 0.000 1.096 738 I CA 0.488 61.791 61.300 0.006 0.000 1.408 738 I CB -0.144 37.860 38.000 0.007 0.000 1.092 738 I HN 0.637 nan 8.210 nan 0.000 0.423 739 N N 2.228 120.930 118.700 0.005 0.000 2.434 739 N HA -0.088 4.649 4.740 -0.005 0.000 0.268 739 N C 0.786 176.295 175.510 -0.002 0.000 1.256 739 N CA 0.300 53.352 53.050 0.004 0.000 0.914 739 N CB 1.060 39.551 38.487 0.007 0.000 1.088 739 N HN 0.202 nan 8.380 nan 0.000 0.478 740 Q N 3.891 123.688 119.800 -0.007 0.000 2.119 740 Q HA -0.120 4.217 4.340 -0.005 0.000 0.201 740 Q C 2.206 178.188 176.000 -0.030 0.000 0.972 740 Q CA 1.654 57.445 55.803 -0.020 0.000 0.847 740 Q CB -0.862 27.865 28.738 -0.018 0.000 0.903 740 Q HN 0.800 nan 8.270 nan 0.000 0.433 741 I N -0.278 120.287 120.570 -0.008 0.000 2.264 741 I HA -0.222 3.945 4.170 -0.005 0.000 0.248 741 I C 2.557 178.714 176.117 0.068 0.000 1.111 741 I CA 2.219 63.528 61.300 0.014 0.000 1.382 741 I CB -1.145 36.884 38.000 0.048 0.000 1.060 741 I HN 0.154 nan 8.210 nan 0.000 0.418 742 S N -0.982 114.745 115.700 0.045 0.000 2.345 742 S HA -0.170 4.297 4.470 -0.005 0.000 0.219 742 S C 2.221 176.811 174.600 -0.016 0.000 1.031 742 S CA 1.484 59.710 58.200 0.044 0.000 0.984 742 S CB -0.329 62.881 63.200 0.017 0.000 0.874 742 S HN 0.805 nan 8.310 nan 0.000 0.451 743 K N 1.128 121.496 120.400 -0.054 0.000 2.034 743 K HA -0.156 4.161 4.320 -0.005 0.000 0.214 743 K C 2.012 178.471 176.600 -0.236 0.000 1.051 743 K CA 1.469 57.682 56.287 -0.123 0.000 0.931 743 K CB -0.403 32.050 32.500 -0.079 0.000 0.715 743 K HN 0.274 nan 8.250 nan 0.000 0.446 744 L N 0.037 121.144 121.223 -0.193 0.000 2.042 744 L HA -0.236 4.101 4.340 -0.005 0.000 0.210 744 L C 2.719 179.411 176.870 -0.297 0.000 1.076 744 L CA 1.243 55.926 54.840 -0.262 0.000 0.749 744 L CB -0.697 41.220 42.059 -0.236 0.000 0.893 744 L HN 0.408 nan 8.230 nan 0.000 0.432 745 H N -0.372 118.584 119.070 -0.190 0.000 2.387 745 H HA -0.087 4.465 4.556 -0.007 0.000 0.299 745 H C 2.251 177.450 175.328 -0.214 0.000 1.090 745 H CA 1.430 57.381 56.048 -0.162 0.000 1.332 745 H CB 0.049 29.749 29.762 -0.103 0.000 1.386 745 H HN 0.357 nan 8.280 nan 0.000 0.516 746 A N 1.234 123.942 122.820 -0.187 0.000 1.865 746 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 746 A C 2.669 179.945 177.584 -0.514 0.000 1.191 746 A CA 1.473 53.261 52.037 -0.415 0.000 0.623 746 A CB -0.907 17.727 19.000 -0.609 0.000 0.826 746 A HN 0.322 nan 8.150 nan 0.000 0.444 747 I N 0.095 120.173 120.570 -0.822 0.000 2.248 747 I HA -0.278 3.889 4.170 -0.005 0.000 0.248 747 I C 2.275 178.169 176.117 -0.371 0.000 1.107 747 I CA 1.987 62.766 61.300 -0.868 0.000 1.373 747 I CB -0.338 37.210 38.000 -0.753 0.000 1.055 747 I HN 0.614 nan 8.210 nan 0.000 0.418 748 I N -2.430 117.975 120.570 -0.274 0.000 3.728 748 I HA 0.135 4.302 4.170 -0.005 0.000 0.307 748 I C 0.427 176.515 176.117 -0.048 0.000 1.276 748 I CA 0.070 61.270 61.300 -0.168 0.000 1.285 748 I CB -0.105 37.791 38.000 -0.173 0.000 1.038 748 I HN -0.046 nan 8.210 nan 0.000 0.445 749 D N 3.560 123.959 120.400 -0.001 0.000 2.347 749 D HA 0.225 4.862 4.640 -0.005 0.000 0.235 749 D C -1.533 174.848 176.300 0.135 0.000 1.149 749 D CA -2.735 51.310 54.000 0.075 0.000 0.850 749 D CB 1.436 42.294 40.800 0.097 0.000 1.061 749 D HN 0.072 nan 8.370 nan 0.000 0.487 750 P HA -0.031 nan 4.420 nan 0.000 0.237 750 P C 0.432 177.805 177.300 0.122 0.000 1.178 750 P CA 0.323 63.498 63.100 0.126 0.000 0.766 750 P CB 0.495 32.249 31.700 0.090 0.000 0.876 751 N N -0.751 118.016 118.700 0.112 0.000 2.446 751 N HA -0.095 4.642 4.740 -0.005 0.000 0.179 751 N C 0.517 176.092 175.510 0.109 0.000 1.054 751 N CA 0.478 53.582 53.050 0.091 0.000 0.905 751 N CB -0.866 37.661 38.487 0.068 0.000 0.973 751 N HN 0.399 nan 8.380 nan 0.000 0.448 752 H N 1.451 120.570 119.070 0.081 0.000 3.004 752 H HA 0.137 4.690 4.556 -0.005 0.000 0.267 752 H C -0.697 174.700 175.328 0.115 0.000 1.165 752 H CA -0.075 56.033 56.048 0.100 0.000 1.450 752 H CB 0.193 30.040 29.762 0.142 0.000 1.488 752 H HN -0.197 nan 8.280 nan 0.000 0.478 753 E N 5.401 125.522 120.200 -0.131 0.000 2.259 753 E HA 0.146 4.493 4.350 -0.005 0.000 0.281 753 E C 0.395 176.897 176.600 -0.164 0.000 1.037 753 E CA -0.506 55.863 56.400 -0.051 0.000 0.854 753 E CB 0.837 30.511 29.700 -0.044 0.000 1.051 753 E HN 0.568 nan 8.360 nan 0.000 0.409 754 I N 2.141 122.669 120.570 -0.070 0.000 2.634 754 I HA 0.120 4.287 4.170 -0.005 0.000 0.284 754 I C 1.119 176.918 176.117 -0.529 0.000 1.124 754 I CA 0.157 61.242 61.300 -0.359 0.000 1.417 754 I CB 0.592 38.302 38.000 -0.484 0.000 1.396 754 I HN 0.546 nan 8.210 nan 0.000 0.571 755 E N 5.176 125.016 120.200 -0.601 0.000 2.283 755 E HA 0.337 4.684 4.350 -0.005 0.000 0.278 755 E C -1.467 174.647 176.600 -0.809 0.000 1.027 755 E CA -0.499 55.597 56.400 -0.506 0.000 0.843 755 E CB 0.785 30.278 29.700 -0.344 0.000 1.062 755 E HN 0.354 nan 8.360 nan 0.000 0.401 756 F N 5.135 124.992 119.950 -0.155 0.000 2.564 756 F HA 0.322 4.845 4.527 -0.006 0.000 0.361 756 F C -2.140 173.560 175.800 -0.166 0.000 1.161 756 F CA -2.051 55.852 58.000 -0.162 0.000 1.198 756 F CB 1.056 40.068 39.000 0.021 0.000 1.424 756 F HN 0.291 nan 8.300 nan 0.000 0.517 757 P HA 0.142 nan 4.420 nan 0.000 0.269 757 P C 0.138 177.515 177.300 0.129 0.000 1.209 757 P CA 0.153 63.206 63.100 -0.078 0.000 0.776 757 P CB 0.449 32.046 31.700 -0.172 0.000 0.876 758 D N 2.916 123.364 120.400 0.079 0.000 2.487 758 D HA 0.275 4.912 4.640 -0.005 0.000 0.243 758 D C 0.529 176.878 176.300 0.082 0.000 1.154 758 D CA 0.103 54.148 54.000 0.075 0.000 0.876 758 D CB -0.454 40.369 40.800 0.038 0.000 1.161 758 D HN 0.493 nan 8.370 nan 0.000 0.478 759 I N -1.493 119.112 120.570 0.059 0.000 2.865 759 I HA 0.579 4.746 4.170 -0.005 0.000 0.302 759 I C -2.354 173.756 176.117 -0.011 0.000 1.140 759 I CA -2.654 58.654 61.300 0.012 0.000 1.021 759 I CB 2.298 40.267 38.000 -0.053 0.000 1.233 759 I HN 0.041 nan 8.210 nan 0.000 0.427 760 P HA -0.099 nan 4.420 nan 0.000 0.221 760 P C -0.303 176.994 177.300 -0.004 0.000 1.145 760 P CA 1.399 64.496 63.100 -0.005 0.000 0.795 760 P CB 0.127 31.825 31.700 -0.003 0.000 0.775 761 E N -0.292 119.895 120.200 -0.021 0.000 1.993 761 E HA 0.105 4.452 4.350 -0.005 0.000 0.271 761 E C 0.694 177.272 176.600 -0.037 0.000 1.008 761 E CA -0.361 56.033 56.400 -0.010 0.000 0.814 761 E CB 0.689 30.390 29.700 0.001 0.000 1.098 761 E HN -0.095 nan 8.360 nan 0.000 0.407 762 K N 1.481 121.877 120.400 -0.007 0.000 2.148 762 K HA -0.109 4.208 4.320 -0.005 0.000 0.204 762 K C 1.008 177.604 176.600 -0.007 0.000 1.050 762 K CA 0.943 57.223 56.287 -0.011 0.000 0.942 762 K CB 0.100 32.602 32.500 0.004 0.000 0.724 762 K HN 0.340 nan 8.250 nan 0.000 0.446 763 D N 0.099 120.525 120.400 0.044 0.000 2.123 763 D HA -0.155 4.482 4.640 -0.005 0.000 0.196 763 D C 1.693 177.957 176.300 -0.060 0.000 0.992 763 D CA 0.779 54.860 54.000 0.135 0.000 0.833 763 D CB -0.150 40.808 40.800 0.263 0.000 0.954 763 D HN 0.041 nan 8.370 nan 0.000 0.455 764 L N 0.827 121.879 121.223 -0.285 0.000 2.056 764 L HA -0.123 4.214 4.340 -0.005 0.000 0.207 764 L C 2.094 178.671 176.870 -0.489 0.000 1.078 764 L CA 1.668 56.062 54.840 -0.743 0.000 0.749 764 L CB -0.689 40.933 42.059 -0.727 0.000 0.901 764 L HN -0.028 nan 8.230 nan 0.000 0.433 765 Q N -0.529 119.108 119.800 -0.271 0.000 2.045 765 Q HA -0.304 4.033 4.340 -0.005 0.000 0.206 765 Q C 1.991 177.849 176.000 -0.236 0.000 0.991 765 Q CA 2.287 57.985 55.803 -0.175 0.000 0.851 765 Q CB -0.253 28.438 28.738 -0.078 0.000 0.911 765 Q HN 0.671 nan 8.270 nan 0.000 0.418 766 D N -0.695 119.603 120.400 -0.169 0.000 2.116 766 D HA -0.172 4.465 4.640 -0.005 0.000 0.193 766 D C 1.770 177.961 176.300 -0.181 0.000 0.998 766 D CA 1.355 55.284 54.000 -0.117 0.000 0.836 766 D CB 0.047 40.885 40.800 0.063 0.000 0.951 766 D HN 0.031 nan 8.370 nan 0.000 0.449 767 V N 0.331 120.041 119.914 -0.340 0.000 2.287 767 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 767 V C 2.593 178.504 176.094 -0.305 0.000 1.053 767 V CA 1.544 63.569 62.300 -0.457 0.000 1.027 767 V CB -0.541 30.863 31.823 -0.699 0.000 0.646 767 V HN 0.341 nan 8.190 nan 0.000 0.447 768 L N -0.648 120.389 121.223 -0.310 0.000 2.012 768 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 768 L C 2.612 179.411 176.870 -0.119 0.000 1.073 768 L CA 1.838 56.606 54.840 -0.119 0.000 0.748 768 L CB -0.703 41.419 42.059 0.104 0.000 0.891 768 L HN 0.276 nan 8.230 nan 0.000 0.431 769 K N -0.640 119.496 120.400 -0.440 0.000 2.063 769 K HA -0.183 4.134 4.320 -0.005 0.000 0.208 769 K C 2.167 178.663 176.600 -0.173 0.000 1.048 769 K CA 1.701 57.656 56.287 -0.554 0.000 0.928 769 K CB -0.363 31.737 32.500 -0.667 0.000 0.713 769 K HN 0.393 nan 8.250 nan 0.000 0.442 770 C N 0.099 119.336 119.300 -0.106 0.000 2.435 770 C HA -0.085 4.372 4.460 -0.005 0.000 0.279 770 C C 2.837 177.863 174.990 0.060 0.000 1.321 770 C CA 0.127 59.146 59.018 0.002 0.000 1.752 770 C CB -0.736 27.021 27.740 0.029 0.000 1.959 770 C HN 0.587 nan 8.230 nan 0.000 0.500 771 C N -0.018 119.305 119.300 0.038 0.000 2.467 771 C HA 0.094 4.551 4.460 -0.005 0.000 0.279 771 C C 1.770 176.801 174.990 0.069 0.000 1.347 771 C CA 0.574 59.644 59.018 0.087 0.000 1.748 771 C CB -1.159 26.622 27.740 0.068 0.000 1.977 771 C HN 0.567 nan 8.230 nan 0.000 0.501 772 L N 0.877 122.098 121.223 -0.002 0.000 2.978 772 L HA 0.182 4.519 4.340 -0.005 0.000 0.239 772 L C 0.185 177.219 176.870 0.275 0.000 1.293 772 L CA 0.269 55.027 54.840 -0.136 0.000 1.085 772 L CB -0.542 41.395 42.059 -0.204 0.000 1.432 772 L HN 0.259 nan 8.230 nan 0.000 0.512 773 K N 0.582 121.190 120.400 0.347 0.000 2.258 773 K HA 0.236 4.553 4.320 -0.005 0.000 0.284 773 K C 0.795 177.669 176.600 0.457 0.000 1.051 773 K CA -0.396 56.099 56.287 0.347 0.000 0.923 773 K CB 1.427 34.053 32.500 0.210 0.000 1.046 773 K HN 0.195 nan 8.250 nan 0.000 0.474 774 R N 0.830 121.549 120.500 0.365 0.000 2.092 774 R HA -0.102 4.235 4.340 -0.005 0.000 0.231 774 R C 0.392 176.734 176.300 0.069 0.000 1.119 774 R CA 0.915 57.120 56.100 0.175 0.000 0.970 774 R CB -0.030 30.344 30.300 0.123 0.000 0.864 774 R HN 0.574 nan 8.270 nan 0.000 0.440 775 D N 0.996 121.453 120.400 0.096 0.000 2.339 775 D HA 0.046 4.683 4.640 -0.005 0.000 0.256 775 D C -1.706 174.644 176.300 0.082 0.000 1.214 775 D CA -2.388 51.649 54.000 0.062 0.000 0.877 775 D CB 1.472 42.308 40.800 0.060 0.000 1.111 775 D HN -0.093 nan 8.370 nan 0.000 0.478 776 P HA -0.100 nan 4.420 nan 0.000 0.220 776 P C 0.818 178.162 177.300 0.074 0.000 1.148 776 P CA 1.045 64.192 63.100 0.078 0.000 0.803 776 P CB 0.320 32.047 31.700 0.044 0.000 0.782 777 K N -0.424 120.009 120.400 0.055 0.000 2.211 777 K HA -0.072 4.245 4.320 -0.005 0.000 0.203 777 K C 2.075 178.711 176.600 0.060 0.000 1.050 777 K CA 0.890 57.207 56.287 0.049 0.000 0.945 777 K CB -0.169 32.352 32.500 0.035 0.000 0.732 777 K HN 0.153 nan 8.250 nan 0.000 0.451 778 Q N 0.404 120.246 119.800 0.071 0.000 2.424 778 Q HA 0.018 4.355 4.340 -0.005 0.000 0.204 778 Q C 0.515 176.573 176.000 0.096 0.000 0.933 778 Q CA 0.271 56.120 55.803 0.076 0.000 0.929 778 Q CB 0.270 29.055 28.738 0.078 0.000 1.037 778 Q HN 0.202 nan 8.270 nan 0.000 0.511 779 R N 1.055 121.625 120.500 0.117 0.000 2.490 779 R HA 0.233 4.570 4.340 -0.005 0.000 0.280 779 R C 0.019 176.394 176.300 0.126 0.000 1.077 779 R CA -0.198 55.990 56.100 0.145 0.000 1.065 779 R CB 0.453 30.868 30.300 0.193 0.000 1.003 779 R HN 0.080 nan 8.270 nan 0.000 0.470 780 I N 2.694 123.341 120.570 0.129 0.000 2.754 780 I HA -0.024 4.143 4.170 -0.005 0.000 0.285 780 I C 0.183 176.380 176.117 0.133 0.000 1.166 780 I CA 0.393 61.767 61.300 0.123 0.000 1.417 780 I CB 0.906 38.984 38.000 0.129 0.000 1.382 780 I HN 0.815 nan 8.210 nan 0.000 0.588 781 S N 6.755 122.525 115.700 0.116 0.000 2.687 781 S HA 0.342 4.809 4.470 -0.005 0.000 0.283 781 S C 1.241 175.905 174.600 0.107 0.000 1.170 781 S CA -0.896 57.375 58.200 0.118 0.000 1.008 781 S CB 1.527 64.785 63.200 0.097 0.000 1.026 781 S HN 0.563 nan 8.310 nan 0.000 0.541 782 I N 1.215 121.854 120.570 0.116 0.000 2.163 782 I HA -0.047 4.120 4.170 -0.005 0.000 0.243 782 I C -0.712 175.368 176.117 -0.062 0.000 1.085 782 I CA 1.016 62.336 61.300 0.034 0.000 1.347 782 I CB -2.884 35.155 38.000 0.064 0.000 1.044 782 I HN 0.513 nan 8.210 nan 0.000 0.408 783 P HA -0.158 nan 4.420 nan 0.000 0.216 783 P C 1.579 178.856 177.300 -0.037 0.000 1.150 783 P CA 1.442 64.482 63.100 -0.099 0.000 0.837 783 P CB -0.025 31.677 31.700 0.004 0.000 0.786 784 E N -0.692 119.523 120.200 0.025 0.000 2.106 784 E HA -0.118 4.229 4.350 -0.005 0.000 0.192 784 E C 1.954 178.615 176.600 0.103 0.000 0.984 784 E CA 0.783 57.220 56.400 0.062 0.000 0.806 784 E CB -0.586 29.165 29.700 0.084 0.000 0.750 784 E HN 0.220 nan 8.360 nan 0.000 0.458 785 L N 0.573 121.854 121.223 0.097 0.000 2.201 785 L HA -0.158 4.179 4.340 -0.005 0.000 0.212 785 L C 2.190 179.124 176.870 0.107 0.000 1.105 785 L CA 0.586 55.514 54.840 0.147 0.000 0.775 785 L CB -0.097 42.038 42.059 0.127 0.000 0.913 785 L HN 0.183 nan 8.230 nan 0.000 0.440 786 L N -0.823 120.393 121.223 -0.012 0.000 2.240 786 L HA -0.058 4.279 4.340 -0.005 0.000 0.211 786 L C 2.379 179.250 176.870 0.002 0.000 1.106 786 L CA 0.670 55.474 54.840 -0.059 0.000 0.793 786 L CB -0.369 41.580 42.059 -0.183 0.000 0.927 786 L HN 0.186 nan 8.230 nan 0.000 0.446 787 A N -2.284 120.555 122.820 0.032 0.000 2.275 787 A HA -0.026 4.291 4.320 -0.005 0.000 0.212 787 A C 0.816 178.442 177.584 0.071 0.000 1.201 787 A CA -0.142 51.916 52.037 0.036 0.000 0.843 787 A CB -0.554 18.455 19.000 0.015 0.000 0.873 787 A HN 0.264 nan 8.150 nan 0.000 0.492 788 H N 0.650 119.752 119.070 0.053 0.000 2.732 788 H HA 0.126 4.679 4.556 -0.005 0.000 0.351 788 H C -1.796 173.582 175.328 0.083 0.000 1.090 788 H CA -1.309 54.791 56.048 0.086 0.000 1.431 788 H CB 1.326 31.177 29.762 0.149 0.000 1.447 788 H HN 0.019 nan 8.280 nan 0.000 0.582 789 P HA -0.185 nan 4.420 nan 0.000 0.218 789 P C 1.222 178.655 177.300 0.221 0.000 1.148 789 P CA 1.075 64.216 63.100 0.067 0.000 0.822 789 P CB -0.184 31.499 31.700 -0.028 0.000 0.784 790 Y N 1.375 121.893 120.300 0.363 0.000 2.114 790 Y HA -0.218 4.329 4.550 -0.005 0.000 0.282 790 Y C 1.930 177.900 175.900 0.117 0.000 1.165 790 Y CA 1.774 59.982 58.100 0.179 0.000 1.148 790 Y CB -0.945 37.555 38.460 0.068 0.000 0.972 790 Y HN -0.117 nan 8.280 nan 0.000 0.504 791 V N -2.609 117.326 119.914 0.036 0.000 3.235 791 V HA -0.006 4.111 4.120 -0.005 0.000 0.259 791 V C 1.652 177.699 176.094 -0.078 0.000 1.133 791 V CA 1.160 63.403 62.300 -0.094 0.000 1.128 791 V CB -0.074 31.772 31.823 0.040 0.000 0.757 791 V HN 0.303 nan 8.190 nan 0.000 0.469 792 Q N 0.584 120.377 119.800 -0.012 0.000 2.349 792 Q HA 0.450 4.787 4.340 -0.005 0.000 0.209 792 Q C 0.681 176.663 176.000 -0.031 0.000 0.920 792 Q CA 0.655 56.445 55.803 -0.022 0.000 0.901 792 Q CB 0.898 29.636 28.738 0.001 0.000 1.021 792 Q HN 0.632 nan 8.270 nan 0.000 0.519 793 I N 0.591 121.146 120.570 -0.025 0.000 2.493 793 I HA 0.475 4.642 4.170 -0.005 0.000 0.298 793 I C 0.277 176.376 176.117 -0.031 0.000 0.998 793 I CA -0.348 60.942 61.300 -0.017 0.000 1.137 793 I CB 1.751 39.753 38.000 0.003 0.000 1.310 793 I HN -0.034 nan 8.210 nan 0.000 0.445 794 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 794 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 794 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 794 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 794 Q HN 0.000 nan 8.270 nan 0.000 0.481