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 1p93_1_B DATA FIRST_RESID 529 DATA SEQUENCE TPTLVSLLEV IEPEVLYAGY DSSVPDSTWR IMTTLNMLGG RQVIAAVKWA DATA SEQUENCE KAIPGFRNLH LDDQMTLLQY SWMSLMAFAL GWRSYRQSSA NLLCFAPDLI DATA SEQUENCE INEQRMTLPD MYDQCKHMLY VSSELHRLQV SYEEYLCMKT LLLLSSVPKD DATA SEQUENCE GLKSQELFDE IRMTYIKELG KAIVKRXXXS SQNWQRFYQL TKLLDSMHEV DATA SEQUENCE VENLLNYCFQ TFLDKTMSIE FPEMLAEIIT NQIPKYSNGN IKKLLFHQ 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 529 T HA 0.000 nan 4.350 nan 0.000 0.228 529 T C 0.000 174.710 174.700 0.017 0.000 1.109 529 T CA 0.000 62.108 62.100 0.014 0.000 1.349 529 T CB 0.000 68.877 68.868 0.014 0.000 0.612 530 P HA 0.818 nan 4.420 nan 0.000 0.294 530 P C -0.652 176.658 177.300 0.018 0.000 1.297 530 P CA -0.453 62.659 63.100 0.021 0.000 1.025 530 P CB 2.080 33.794 31.700 0.024 0.000 1.457 531 T N 0.007 114.574 114.554 0.021 0.000 2.893 531 T HA 0.220 4.571 4.350 0.001 0.000 0.281 531 T C 0.786 175.500 174.700 0.023 0.000 1.027 531 T CA -0.334 61.777 62.100 0.018 0.000 0.953 531 T CB 0.457 69.338 68.868 0.021 0.000 1.434 531 T HN 0.367 nan 8.240 nan 0.000 0.597 532 L N 0.499 121.736 121.223 0.024 0.000 2.425 532 L HA 0.276 4.617 4.340 0.001 0.000 0.215 532 L C 2.107 179.020 176.870 0.071 0.000 1.065 532 L CA 1.169 56.034 54.840 0.042 0.000 0.842 532 L CB -0.628 41.440 42.059 0.014 0.000 1.033 532 L HN 0.491 nan 8.230 nan 0.000 0.474 533 V N 0.257 120.203 119.914 0.054 0.000 2.220 533 V HA -0.299 3.822 4.120 0.001 0.000 0.246 533 V C 2.742 178.856 176.094 0.033 0.000 1.049 533 V CA 2.112 64.439 62.300 0.046 0.000 1.003 533 V CB -1.495 30.345 31.823 0.028 0.000 0.634 533 V HN 0.694 nan 8.190 nan 0.000 0.444 534 S N 0.429 116.151 115.700 0.036 0.000 2.413 534 S HA -0.305 4.165 4.470 0.001 0.000 0.237 534 S C 1.929 176.558 174.600 0.050 0.000 1.044 534 S CA 2.177 60.403 58.200 0.044 0.000 1.024 534 S CB -0.869 62.358 63.200 0.046 0.000 0.829 534 S HN 0.414 nan 8.310 nan 0.000 0.475 535 L N 1.289 122.542 121.223 0.051 0.000 2.017 535 L HA 0.091 4.431 4.340 0.001 0.000 0.208 535 L C 2.372 179.281 176.870 0.065 0.000 1.073 535 L CA 1.499 56.373 54.840 0.056 0.000 0.745 535 L CB -0.432 41.659 42.059 0.054 0.000 0.894 535 L HN 0.344 nan 8.230 nan 0.000 0.432 536 L N -0.565 120.694 121.223 0.060 0.000 2.349 536 L HA -0.204 4.137 4.340 0.001 0.000 0.220 536 L C 2.350 179.256 176.870 0.060 0.000 1.130 536 L CA 1.484 56.370 54.840 0.077 0.000 0.791 536 L CB -0.713 41.364 42.059 0.031 0.000 0.918 536 L HN 0.510 nan 8.230 nan 0.000 0.444 537 E N 0.745 120.961 120.200 0.025 0.000 2.166 537 E HA -0.106 4.244 4.350 0.001 0.000 0.192 537 E C 2.057 178.730 176.600 0.121 0.000 0.967 537 E CA 0.970 57.390 56.400 0.034 0.000 0.840 537 E CB 0.232 29.962 29.700 0.049 0.000 0.795 537 E HN 0.312 nan 8.360 nan 0.000 0.470 538 V N 0.396 120.374 119.914 0.106 0.000 3.129 538 V HA 0.017 4.138 4.120 0.001 0.000 0.259 538 V C 2.115 178.277 176.094 0.113 0.000 1.116 538 V CA 0.942 63.305 62.300 0.105 0.000 1.127 538 V CB -0.738 31.134 31.823 0.082 0.000 0.742 538 V HN 0.474 nan 8.190 nan 0.000 0.474 539 I N -1.766 118.887 120.570 0.138 0.000 3.728 539 I HA 0.342 4.513 4.170 0.001 0.000 0.307 539 I C 0.959 177.236 176.117 0.267 0.000 1.276 539 I CA 0.029 61.440 61.300 0.184 0.000 1.285 539 I CB -0.211 37.895 38.000 0.177 0.000 1.038 539 I HN 0.186 nan 8.210 nan 0.000 0.445 540 E N 4.959 125.272 120.200 0.188 0.000 2.292 540 E HA 0.187 4.537 4.350 0.001 0.000 0.265 540 E C -1.789 174.856 176.600 0.074 0.000 1.093 540 E CA -1.996 54.463 56.400 0.098 0.000 0.922 540 E CB 0.219 29.990 29.700 0.119 0.000 1.001 540 E HN 0.349 nan 8.360 nan 0.000 0.444 541 P HA 0.033 nan 4.420 nan 0.000 0.278 541 P C -0.753 176.561 177.300 0.023 0.000 1.270 541 P CA -0.012 63.104 63.100 0.026 0.000 0.800 541 P CB 0.624 32.320 31.700 -0.007 0.000 1.142 542 E N -1.134 119.079 120.200 0.023 0.000 2.288 542 E HA 0.332 4.683 4.350 0.001 0.000 0.268 542 E C -0.711 175.883 176.600 -0.010 0.000 0.885 542 E CA -1.313 55.098 56.400 0.018 0.000 0.767 542 E CB 1.951 31.674 29.700 0.038 0.000 1.220 542 E HN 0.278 nan 8.360 nan 0.000 0.427 543 V N 1.151 121.038 119.914 -0.045 0.000 2.583 543 V HA -0.019 4.102 4.120 0.001 0.000 0.302 543 V C 0.046 176.057 176.094 -0.139 0.000 1.033 543 V CA 0.179 62.410 62.300 -0.117 0.000 1.194 543 V CB -0.761 30.944 31.823 -0.198 0.000 0.879 543 V HN 0.477 nan 8.190 nan 0.000 0.482 544 L N 4.799 125.957 121.223 -0.109 0.000 2.399 544 L HA 0.446 4.787 4.340 0.001 0.000 0.266 544 L C -0.340 176.439 176.870 -0.152 0.000 1.114 544 L CA -0.559 54.254 54.840 -0.045 0.000 0.804 544 L CB 0.751 42.815 42.059 0.009 0.000 1.146 544 L HN 0.601 nan 8.230 nan 0.000 0.451 545 Y N 0.586 120.902 120.300 0.027 0.000 2.454 545 Y HA 0.206 4.757 4.550 0.001 0.000 0.345 545 Y C 1.105 177.026 175.900 0.035 0.000 0.970 545 Y CA -0.134 57.984 58.100 0.029 0.000 1.204 545 Y CB 1.544 40.019 38.460 0.024 0.000 1.122 545 Y HN 0.736 nan 8.280 nan 0.000 0.514 546 A N 3.513 126.395 122.820 0.103 0.000 1.940 546 A HA -0.105 4.216 4.320 0.001 0.000 0.221 546 A C 2.040 179.697 177.584 0.121 0.000 1.190 546 A CA 1.778 53.865 52.037 0.083 0.000 0.647 546 A CB -1.250 17.773 19.000 0.038 0.000 0.821 546 A HN 1.556 nan 8.150 nan 0.000 0.457 547 G N -3.038 105.864 108.800 0.171 0.000 2.171 547 G HA2 -0.291 3.670 3.960 0.001 0.000 0.238 547 G HA3 -0.291 3.670 3.960 0.001 0.000 0.238 547 G C -0.039 174.953 174.900 0.155 0.000 1.039 547 G CA 0.156 45.340 45.100 0.140 0.000 0.759 547 G HN 0.864 nan 8.290 nan 0.000 0.501 548 Y N 0.462 120.768 120.300 0.009 0.000 2.346 548 Y HA 0.323 4.873 4.550 0.001 0.000 0.330 548 Y C 1.601 177.486 175.900 -0.026 0.000 1.178 548 Y CA 0.085 58.169 58.100 -0.026 0.000 1.331 548 Y CB 0.922 39.361 38.460 -0.035 0.000 1.253 548 Y HN 0.225 nan 8.280 nan 0.000 0.529 549 D N 1.889 121.969 120.400 -0.534 0.000 2.091 549 D HA -0.183 4.458 4.640 0.001 0.000 0.199 549 D C 1.717 177.721 176.300 -0.493 0.000 0.980 549 D CA 2.152 55.887 54.000 -0.441 0.000 0.831 549 D CB 0.017 40.578 40.800 -0.398 0.000 0.987 549 D HN 0.822 nan 8.370 nan 0.000 0.460 550 S N -1.286 113.869 115.700 -0.908 0.000 4.130 550 S HA -0.389 4.081 4.470 0.001 0.000 0.326 550 S C 1.858 176.304 174.600 -0.257 0.000 1.851 550 S CA 2.747 60.669 58.200 -0.463 0.000 4.216 550 S CB -2.061 61.051 63.200 -0.147 0.000 0.301 550 S HN 0.323 nan 8.310 nan 0.000 0.455 551 S N 2.263 117.859 115.700 -0.174 0.000 2.570 551 S HA -0.259 4.211 4.470 0.001 0.000 0.328 551 S C 1.143 175.679 174.600 -0.107 0.000 1.282 551 S CA 1.991 60.123 58.200 -0.113 0.000 1.204 551 S CB -1.389 61.748 63.200 -0.105 0.000 1.271 551 S HN 1.524 nan 8.310 nan 0.000 0.449 552 V N 4.888 124.718 119.914 -0.140 0.000 2.409 552 V HA 0.113 4.234 4.120 0.001 0.000 0.270 552 V C -2.099 173.935 176.094 -0.101 0.000 1.019 552 V CA -1.224 61.009 62.300 -0.112 0.000 1.066 552 V CB -0.431 31.315 31.823 -0.129 0.000 1.021 552 V HN 0.240 nan 8.190 nan 0.000 0.476 553 P HA -0.110 nan 4.420 nan 0.000 0.261 553 P C 0.131 177.418 177.300 -0.023 0.000 1.140 553 P CA 0.577 63.660 63.100 -0.028 0.000 0.757 553 P CB 0.239 31.932 31.700 -0.011 0.000 0.735 554 D N 0.906 121.311 120.400 0.009 0.000 2.319 554 D HA 0.132 4.773 4.640 0.001 0.000 0.235 554 D C 0.459 176.761 176.300 0.003 0.000 1.304 554 D CA 0.781 54.807 54.000 0.043 0.000 0.894 554 D CB 0.333 41.181 40.800 0.079 0.000 1.183 554 D HN 0.267 nan 8.370 nan 0.000 0.472 555 S N -1.407 114.275 115.700 -0.030 0.000 2.543 555 S HA 0.173 4.643 4.470 0.001 0.000 0.273 555 S C 0.751 175.294 174.600 -0.095 0.000 1.152 555 S CA -0.635 57.531 58.200 -0.057 0.000 0.910 555 S CB 1.575 64.692 63.200 -0.138 0.000 1.105 555 S HN 0.308 nan 8.310 nan 0.000 0.465 556 T N 3.753 118.314 114.554 0.012 0.000 2.653 556 T HA -0.116 4.234 4.350 0.001 0.000 0.268 556 T C 1.673 176.382 174.700 0.016 0.000 1.035 556 T CA 2.338 64.455 62.100 0.028 0.000 1.154 556 T CB -0.373 68.559 68.868 0.107 0.000 0.862 556 T HN 0.853 nan 8.240 nan 0.000 0.441 557 W N 2.643 123.949 121.300 0.009 0.000 2.523 557 W HA 0.073 4.733 4.660 0.001 0.000 0.278 557 W C 1.952 178.471 176.519 -0.000 0.000 1.236 557 W CA 0.585 57.931 57.345 0.002 0.000 1.306 557 W CB -0.845 28.629 29.460 0.022 0.000 1.101 557 W HN 0.198 nan 8.180 nan 0.000 0.577 558 R N 1.327 120.923 120.500 -1.508 0.000 2.241 558 R HA -0.098 4.242 4.340 0.001 0.000 0.224 558 R C 1.746 177.750 176.300 -0.495 0.000 1.101 558 R CA 1.711 57.028 56.100 -1.305 0.000 0.995 558 R CB -0.441 29.303 30.300 -0.927 0.000 0.870 558 R HN 0.298 nan 8.270 nan 0.000 0.463 559 I N -0.163 120.179 120.570 -0.380 0.000 2.927 559 I HA -0.089 4.082 4.170 0.001 0.000 0.268 559 I C 1.914 177.826 176.117 -0.342 0.000 1.153 559 I CA 0.095 61.176 61.300 -0.365 0.000 1.459 559 I CB -0.017 37.781 38.000 -0.338 0.000 1.149 559 I HN 0.125 nan 8.210 nan 0.000 0.443 560 M N 0.399 119.862 119.600 -0.228 0.000 2.099 560 M HA -0.103 4.378 4.480 0.001 0.000 0.262 560 M C 2.450 178.639 176.300 -0.185 0.000 1.067 560 M CA 1.785 56.969 55.300 -0.194 0.000 1.124 560 M CB -1.690 30.865 32.600 -0.075 0.000 1.353 560 M HN 0.176 nan 8.290 nan 0.000 0.410 561 T N 0.960 115.454 114.554 -0.099 0.000 2.592 561 T HA -0.203 4.147 4.350 0.001 0.000 0.267 561 T C 1.825 176.465 174.700 -0.100 0.000 1.060 561 T CA 2.530 64.597 62.100 -0.055 0.000 1.167 561 T CB -0.900 68.007 68.868 0.064 0.000 0.863 561 T HN 0.403 nan 8.240 nan 0.000 0.431 562 T N 2.357 116.837 114.554 -0.124 0.000 2.721 562 T HA -0.093 4.257 4.350 0.001 0.000 0.268 562 T C 1.932 176.553 174.700 -0.132 0.000 1.038 562 T CA 1.106 63.141 62.100 -0.108 0.000 1.145 562 T CB -0.557 68.222 68.868 -0.148 0.000 0.858 562 T HN 0.289 nan 8.240 nan 0.000 0.459 563 L N 0.757 121.857 121.223 -0.205 0.000 2.044 563 L HA -0.066 4.275 4.340 0.001 0.000 0.205 563 L C 2.642 179.459 176.870 -0.090 0.000 1.075 563 L CA 0.961 55.685 54.840 -0.193 0.000 0.747 563 L CB -0.600 41.264 42.059 -0.323 0.000 0.903 563 L HN 0.229 nan 8.230 nan 0.000 0.435 564 N N 0.020 118.642 118.700 -0.129 0.000 2.069 564 N HA -0.203 4.537 4.740 0.001 0.000 0.191 564 N C 1.832 177.331 175.510 -0.018 0.000 1.031 564 N CA 1.482 54.475 53.050 -0.095 0.000 0.852 564 N CB -0.274 38.053 38.487 -0.267 0.000 1.018 564 N HN 0.173 nan 8.380 nan 0.000 0.423 565 M N 0.855 120.443 119.600 -0.020 0.000 2.073 565 M HA -0.119 4.361 4.480 0.001 0.000 0.258 565 M C 2.082 178.394 176.300 0.021 0.000 1.070 565 M CA 1.017 56.325 55.300 0.014 0.000 1.103 565 M CB -0.896 31.715 32.600 0.017 0.000 1.321 565 M HN 0.148 nan 8.290 nan 0.000 0.405 566 L N -0.099 121.133 121.223 0.015 0.000 1.976 566 L HA -0.015 4.325 4.340 0.001 0.000 0.209 566 L C 2.255 179.155 176.870 0.050 0.000 1.071 566 L CA 2.447 57.307 54.840 0.034 0.000 0.746 566 L CB -1.631 40.449 42.059 0.034 0.000 0.890 566 L HN 0.357 nan 8.230 nan 0.000 0.432 567 G N -0.896 107.945 108.800 0.069 0.000 2.505 567 G HA2 -0.308 3.652 3.960 0.001 0.000 0.220 567 G HA3 -0.308 3.652 3.960 0.001 0.000 0.220 567 G C 1.533 176.475 174.900 0.070 0.000 1.145 567 G CA 0.826 45.990 45.100 0.107 0.000 0.761 567 G HN 0.682 nan 8.290 nan 0.000 0.571 568 G N 0.510 109.329 108.800 0.032 0.000 2.442 568 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 568 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 568 G C 1.979 176.877 174.900 -0.003 0.000 1.141 568 G CA 1.010 46.103 45.100 -0.013 0.000 0.763 568 G HN 0.505 nan 8.290 nan 0.000 0.554 569 R N -0.065 120.447 120.500 0.020 0.000 2.066 569 R HA 0.004 4.344 4.340 0.001 0.000 0.232 569 R C 2.782 179.099 176.300 0.029 0.000 1.131 569 R CA 1.299 57.414 56.100 0.025 0.000 0.955 569 R CB -0.472 29.849 30.300 0.035 0.000 0.851 569 R HN 0.379 nan 8.270 nan 0.000 0.432 570 Q N 0.381 120.203 119.800 0.036 0.000 2.248 570 Q HA -0.157 4.183 4.340 0.001 0.000 0.208 570 Q C 2.147 178.173 176.000 0.043 0.000 0.984 570 Q CA 1.324 57.149 55.803 0.036 0.000 0.875 570 Q CB -0.101 28.665 28.738 0.047 0.000 0.910 570 Q HN 0.191 nan 8.270 nan 0.000 0.433 571 V N 0.897 120.835 119.914 0.039 0.000 2.255 571 V HA -0.244 3.876 4.120 0.001 0.000 0.243 571 V C 2.088 178.195 176.094 0.023 0.000 1.038 571 V CA 1.539 63.854 62.300 0.026 0.000 1.008 571 V CB -0.322 31.460 31.823 -0.069 0.000 0.645 571 V HN 0.346 nan 8.190 nan 0.000 0.449 572 I N 0.518 121.093 120.570 0.007 0.000 2.315 572 I HA -0.299 3.871 4.170 0.001 0.000 0.251 572 I C 2.527 178.671 176.117 0.045 0.000 1.125 572 I CA 1.585 62.896 61.300 0.018 0.000 1.392 572 I CB -0.571 37.438 38.000 0.015 0.000 1.065 572 I HN 0.332 nan 8.210 nan 0.000 0.424 573 A N 0.584 123.434 122.820 0.051 0.000 1.929 573 A HA -0.013 4.307 4.320 0.001 0.000 0.216 573 A C 2.567 180.220 177.584 0.114 0.000 1.176 573 A CA 1.409 53.487 52.037 0.068 0.000 0.628 573 A CB -0.635 18.392 19.000 0.046 0.000 0.816 573 A HN 0.408 nan 8.150 nan 0.000 0.444 574 A N -0.274 122.613 122.820 0.111 0.000 1.933 574 A HA -0.001 4.319 4.320 0.001 0.000 0.218 574 A C 2.186 179.912 177.584 0.237 0.000 1.175 574 A CA 1.805 53.965 52.037 0.206 0.000 0.628 574 A CB -0.862 18.236 19.000 0.163 0.000 0.814 574 A HN 0.399 nan 8.150 nan 0.000 0.444 575 V N 0.089 120.074 119.914 0.119 0.000 2.295 575 V HA -0.270 3.851 4.120 0.001 0.000 0.246 575 V C 2.471 178.590 176.094 0.043 0.000 1.049 575 V CA 2.336 64.674 62.300 0.063 0.000 1.024 575 V CB -0.753 31.104 31.823 0.056 0.000 0.648 575 V HN 0.636 nan 8.190 nan 0.000 0.447 576 K N -0.958 119.489 120.400 0.078 0.000 2.032 576 K HA -0.282 4.038 4.320 0.001 0.000 0.209 576 K C 2.020 178.662 176.600 0.069 0.000 1.048 576 K CA 2.287 58.617 56.287 0.072 0.000 0.927 576 K CB -0.345 32.207 32.500 0.087 0.000 0.712 576 K HN 0.596 nan 8.250 nan 0.000 0.441 577 W N 1.143 122.398 121.300 -0.075 0.000 2.355 577 W HA -0.205 4.456 4.660 0.001 0.000 0.309 577 W C 1.872 178.271 176.519 -0.201 0.000 1.206 577 W CA 2.190 59.471 57.345 -0.107 0.000 1.284 577 W CB -0.632 28.768 29.460 -0.100 0.000 1.145 577 W HN 0.168 nan 8.180 nan 0.000 0.502 578 A N 1.135 123.663 122.820 -0.487 0.000 1.851 578 A HA -0.282 4.038 4.320 0.001 0.000 0.216 578 A C 1.970 178.956 177.584 -0.996 0.000 1.195 578 A CA 2.537 53.891 52.037 -1.139 0.000 0.622 578 A CB -1.015 17.353 19.000 -1.053 0.000 0.831 578 A HN 0.411 nan 8.150 nan 0.000 0.444 579 K N -0.100 120.072 120.400 -0.380 0.000 2.160 579 K HA -0.110 4.211 4.320 0.001 0.000 0.206 579 K C 1.886 178.476 176.600 -0.018 0.000 1.047 579 K CA 1.202 57.523 56.287 0.056 0.000 0.930 579 K CB -0.373 32.186 32.500 0.098 0.000 0.720 579 K HN 0.459 nan 8.250 nan 0.000 0.450 580 A N 1.213 123.939 122.820 -0.156 0.000 2.206 580 A HA 0.071 4.392 4.320 0.001 0.000 0.211 580 A C 0.844 178.325 177.584 -0.172 0.000 1.158 580 A CA 0.117 52.084 52.037 -0.117 0.000 0.761 580 A CB -0.384 18.569 19.000 -0.078 0.000 0.801 580 A HN 0.140 nan 8.150 nan 0.000 0.473 581 I N 0.857 121.242 120.570 -0.310 0.000 2.395 581 I HA 0.207 4.378 4.170 0.001 0.000 0.289 581 I C -2.458 173.656 176.117 -0.004 0.000 1.023 581 I CA -2.248 58.890 61.300 -0.270 0.000 1.350 581 I CB 0.958 38.620 38.000 -0.563 0.000 1.409 581 I HN -0.054 nan 8.210 nan 0.000 0.507 582 P HA 0.017 nan 4.420 nan 0.000 0.261 582 P C 0.889 178.278 177.300 0.148 0.000 1.183 582 P CA 0.833 63.998 63.100 0.108 0.000 0.761 582 P CB 0.597 32.361 31.700 0.106 0.000 0.785 583 G N 2.701 111.565 108.800 0.108 0.000 2.234 583 G HA2 -0.394 3.567 3.960 0.001 0.000 0.260 583 G HA3 -0.394 3.567 3.960 0.001 0.000 0.260 583 G C 0.874 175.846 174.900 0.121 0.000 0.987 583 G CA 0.296 45.455 45.100 0.098 0.000 0.625 583 G HN 0.496 nan 8.290 nan 0.000 0.532 584 F N 2.214 122.170 119.950 0.010 0.000 2.075 584 F HA 0.028 4.555 4.527 0.001 0.000 0.297 584 F C 2.842 178.638 175.800 -0.005 0.000 1.113 584 F CA 2.431 60.425 58.000 -0.011 0.000 1.218 584 F CB -0.305 38.642 39.000 -0.088 0.000 0.984 584 F HN 0.197 nan 8.300 nan 0.000 0.472 585 R N 0.440 120.962 120.500 0.035 0.000 2.105 585 R HA -0.214 4.126 4.340 0.001 0.000 0.239 585 R C 1.859 178.100 176.300 -0.100 0.000 1.135 585 R CA 1.889 57.959 56.100 -0.050 0.000 0.967 585 R CB -1.314 29.014 30.300 0.046 0.000 0.861 585 R HN 0.509 nan 8.270 nan 0.000 0.442 586 N N 0.867 119.536 118.700 -0.052 0.000 2.205 586 N HA -0.093 4.647 4.740 0.001 0.000 0.186 586 N C 0.563 176.038 175.510 -0.059 0.000 1.015 586 N CA 0.198 53.225 53.050 -0.038 0.000 0.862 586 N CB -0.208 38.273 38.487 -0.009 0.000 0.986 586 N HN 0.079 nan 8.380 nan 0.000 0.429 587 L N 0.791 121.944 121.223 -0.117 0.000 2.473 587 L HA -0.069 4.271 4.340 0.001 0.000 0.280 587 L C 1.053 177.885 176.870 -0.062 0.000 1.266 587 L CA 0.124 54.897 54.840 -0.111 0.000 0.824 587 L CB 0.047 41.961 42.059 -0.242 0.000 1.091 587 L HN 0.367 nan 8.230 nan 0.000 0.534 588 H N 1.002 119.991 119.070 -0.136 0.000 2.767 588 H HA 0.038 4.594 4.556 0.001 0.000 0.316 588 H C 0.904 176.144 175.328 -0.146 0.000 1.059 588 H CA -0.572 55.408 56.048 -0.113 0.000 1.461 588 H CB 1.108 30.821 29.762 -0.082 0.000 1.475 588 H HN 0.603 nan 8.280 nan 0.000 0.531 589 L N 4.636 125.772 121.223 -0.145 0.000 2.051 589 L HA -0.271 4.070 4.340 0.001 0.000 0.214 589 L C 1.352 177.995 176.870 -0.377 0.000 1.076 589 L CA 1.988 56.676 54.840 -0.253 0.000 0.758 589 L CB -0.211 41.768 42.059 -0.133 0.000 0.890 589 L HN 0.751 nan 8.230 nan 0.000 0.433 590 D N -0.035 119.943 120.400 -0.703 0.000 2.311 590 D HA -0.168 4.472 4.640 0.001 0.000 0.212 590 D C 1.499 177.608 176.300 -0.317 0.000 0.972 590 D CA 1.300 55.007 54.000 -0.489 0.000 0.887 590 D CB -0.201 40.263 40.800 -0.562 0.000 0.915 590 D HN 0.588 nan 8.370 nan 0.000 0.497 591 D N 0.135 120.342 120.400 -0.322 0.000 2.277 591 D HA -0.026 4.614 4.640 0.001 0.000 0.209 591 D C 2.068 178.260 176.300 -0.180 0.000 0.970 591 D CA 0.295 54.171 54.000 -0.207 0.000 0.874 591 D CB -0.188 40.509 40.800 -0.171 0.000 0.982 591 D HN 0.286 nan 8.370 nan 0.000 0.504 592 Q N 0.476 120.127 119.800 -0.249 0.000 2.016 592 Q HA -0.071 4.270 4.340 0.001 0.000 0.200 592 Q C 2.243 178.247 176.000 0.006 0.000 0.978 592 Q CA 0.961 56.609 55.803 -0.258 0.000 0.833 592 Q CB -0.166 28.252 28.738 -0.533 0.000 0.895 592 Q HN 0.197 nan 8.270 nan 0.000 0.427 593 M N 0.996 120.563 119.600 -0.055 0.000 2.202 593 M HA -0.165 4.315 4.480 0.001 0.000 0.262 593 M C 2.011 178.318 176.300 0.012 0.000 1.063 593 M CA 1.908 57.204 55.300 -0.007 0.000 1.097 593 M CB -0.019 32.547 32.600 -0.056 0.000 1.382 593 M HN 0.310 nan 8.290 nan 0.000 0.413 594 T N -2.009 112.536 114.554 -0.015 0.000 3.035 594 T HA 0.057 4.407 4.350 0.001 0.000 0.259 594 T C 1.719 176.459 174.700 0.066 0.000 1.078 594 T CA 0.451 62.559 62.100 0.013 0.000 1.132 594 T CB -0.606 68.245 68.868 -0.028 0.000 0.900 594 T HN 0.450 nan 8.240 nan 0.000 0.480 595 L N 0.200 121.464 121.223 0.067 0.000 2.131 595 L HA 0.067 4.407 4.340 0.001 0.000 0.210 595 L C 2.422 179.409 176.870 0.196 0.000 1.092 595 L CA 1.121 56.035 54.840 0.123 0.000 0.759 595 L CB -0.443 41.709 42.059 0.155 0.000 0.903 595 L HN 0.292 nan 8.230 nan 0.000 0.435 596 L N -1.293 120.048 121.223 0.195 0.000 2.395 596 L HA -0.121 4.220 4.340 0.001 0.000 0.218 596 L C 2.462 179.483 176.870 0.251 0.000 1.130 596 L CA 0.552 55.517 54.840 0.208 0.000 0.826 596 L CB -0.285 41.872 42.059 0.163 0.000 0.941 596 L HN 0.251 nan 8.230 nan 0.000 0.451 597 Q N -1.112 118.817 119.800 0.215 0.000 2.079 597 Q HA -0.225 4.116 4.340 0.001 0.000 0.200 597 Q C 1.863 178.124 176.000 0.436 0.000 0.974 597 Q CA 1.969 57.922 55.803 0.249 0.000 0.840 597 Q CB -0.151 28.672 28.738 0.141 0.000 0.898 597 Q HN 0.497 nan 8.270 nan 0.000 0.430 598 Y N 0.786 121.224 120.300 0.231 0.000 2.186 598 Y HA -0.109 4.442 4.550 0.001 0.000 0.286 598 Y C 2.396 178.335 175.900 0.065 0.000 1.109 598 Y CA 1.396 59.598 58.100 0.169 0.000 1.099 598 Y CB -0.582 37.959 38.460 0.135 0.000 1.030 598 Y HN 0.074 nan 8.280 nan 0.000 0.495 599 S N 2.458 118.129 115.700 -0.048 0.000 2.571 599 S HA -0.192 4.278 4.470 0.001 0.000 0.245 599 S C 1.879 176.384 174.600 -0.158 0.000 0.976 599 S CA 0.927 59.016 58.200 -0.185 0.000 0.954 599 S CB -1.538 61.725 63.200 0.105 0.000 0.756 599 S HN 0.813 nan 8.310 nan 0.000 0.535 600 W N 1.015 122.245 121.300 -0.117 0.000 2.358 600 W HA -0.073 4.588 4.660 0.001 0.000 0.303 600 W C 1.712 178.175 176.519 -0.093 0.000 1.208 600 W CA 0.948 58.251 57.345 -0.071 0.000 1.274 600 W CB -0.977 28.456 29.460 -0.045 0.000 1.138 600 W HN 0.423 nan 8.180 nan 0.000 0.515 601 M N 2.159 120.974 119.600 -1.308 0.000 2.296 601 M HA -0.094 4.386 4.480 0.001 0.000 0.265 601 M C 2.494 178.474 176.300 -0.533 0.000 1.064 601 M CA 2.253 56.837 55.300 -1.193 0.000 1.109 601 M CB -0.780 30.983 32.600 -1.395 0.000 1.396 601 M HN 0.004 nan 8.290 nan 0.000 0.430 602 S N -0.396 115.009 115.700 -0.491 0.000 2.368 602 S HA -0.032 4.439 4.470 0.001 0.000 0.224 602 S C 1.796 176.294 174.600 -0.170 0.000 1.029 602 S CA 1.247 59.254 58.200 -0.321 0.000 0.988 602 S CB -0.275 62.709 63.200 -0.359 0.000 0.838 602 S HN 0.604 nan 8.310 nan 0.000 0.462 603 L N 0.644 121.796 121.223 -0.118 0.000 2.162 603 L HA 0.051 4.392 4.340 0.001 0.000 0.205 603 L C 2.624 179.500 176.870 0.010 0.000 1.086 603 L CA 0.605 55.424 54.840 -0.034 0.000 0.778 603 L CB -0.338 41.712 42.059 -0.014 0.000 0.928 603 L HN 0.319 nan 8.230 nan 0.000 0.446 604 M N -0.411 119.194 119.600 0.008 0.000 2.159 604 M HA -0.137 4.343 4.480 0.001 0.000 0.263 604 M C 2.443 178.755 176.300 0.019 0.000 1.063 604 M CA 1.802 57.127 55.300 0.042 0.000 1.110 604 M CB -1.218 31.451 32.600 0.115 0.000 1.374 604 M HN 0.271 nan 8.290 nan 0.000 0.411 605 A N -1.142 121.676 122.820 -0.003 0.000 2.067 605 A HA -0.099 4.221 4.320 0.001 0.000 0.217 605 A C 1.987 179.643 177.584 0.120 0.000 1.156 605 A CA 0.656 52.704 52.037 0.018 0.000 0.683 605 A CB -0.652 18.337 19.000 -0.017 0.000 0.808 605 A HN 0.366 nan 8.150 nan 0.000 0.455 606 F N 0.878 120.805 119.950 -0.039 0.000 2.094 606 F HA 0.134 4.661 4.527 0.001 0.000 0.291 606 F C 2.559 178.450 175.800 0.152 0.000 1.109 606 F CA 0.607 58.623 58.000 0.027 0.000 1.221 606 F CB -0.892 38.074 39.000 -0.058 0.000 1.014 606 F HN 0.243 nan 8.300 nan 0.000 0.473 607 A N 0.930 123.840 122.820 0.150 0.000 1.881 607 A HA -0.285 4.036 4.320 0.001 0.000 0.219 607 A C 2.191 179.803 177.584 0.046 0.000 1.215 607 A CA 2.286 54.389 52.037 0.109 0.000 0.648 607 A CB -1.632 17.386 19.000 0.030 0.000 0.832 607 A HN 0.535 nan 8.150 nan 0.000 0.455 608 L N 0.155 121.359 121.223 -0.032 0.000 1.997 608 L HA -0.144 4.197 4.340 0.001 0.000 0.216 608 L C 2.380 179.173 176.870 -0.128 0.000 1.074 608 L CA 2.845 57.593 54.840 -0.153 0.000 0.763 608 L CB -1.254 40.643 42.059 -0.270 0.000 0.890 608 L HN 0.326 nan 8.230 nan 0.000 0.434 609 G N -1.262 107.505 108.800 -0.055 0.000 2.470 609 G HA2 -0.312 3.648 3.960 0.001 0.000 0.220 609 G HA3 -0.312 3.648 3.960 0.001 0.000 0.220 609 G C 1.408 176.302 174.900 -0.010 0.000 1.121 609 G CA 0.664 45.742 45.100 -0.037 0.000 0.766 609 G HN 0.688 nan 8.290 nan 0.000 0.553 610 W N 1.570 122.720 121.300 -0.248 0.000 2.413 610 W HA -0.031 4.630 4.660 0.001 0.000 0.315 610 W C 2.412 178.781 176.519 -0.250 0.000 1.186 610 W CA 0.924 58.073 57.345 -0.326 0.000 1.326 610 W CB -0.100 28.909 29.460 -0.751 0.000 1.153 610 W HN 0.156 nan 8.180 nan 0.000 0.489 611 R N 0.463 120.868 120.500 -0.159 0.000 2.200 611 R HA -0.112 4.229 4.340 0.001 0.000 0.234 611 R C 2.234 178.364 176.300 -0.282 0.000 1.127 611 R CA 1.618 57.563 56.100 -0.258 0.000 0.989 611 R CB -0.423 29.787 30.300 -0.150 0.000 0.869 611 R HN 0.089 nan 8.270 nan 0.000 0.459 612 S N 0.175 115.740 115.700 -0.224 0.000 2.388 612 S HA -0.097 4.374 4.470 0.001 0.000 0.223 612 S C 1.498 175.992 174.600 -0.178 0.000 1.034 612 S CA 0.402 58.491 58.200 -0.186 0.000 0.963 612 S CB -0.254 62.859 63.200 -0.145 0.000 0.827 612 S HN 0.384 nan 8.310 nan 0.000 0.481 613 Y N 2.945 123.042 120.300 -0.337 0.000 2.333 613 Y HA 0.024 4.575 4.550 0.001 0.000 0.290 613 Y C 1.794 177.434 175.900 -0.433 0.000 1.144 613 Y CA 1.044 58.935 58.100 -0.349 0.000 1.228 613 Y CB -0.364 37.888 38.460 -0.346 0.000 0.985 613 Y HN -0.056 nan 8.280 nan 0.000 0.542 614 R N 0.877 120.962 120.500 -0.692 0.000 2.397 614 R HA -0.119 4.221 4.340 0.001 0.000 0.213 614 R C 1.300 177.306 176.300 -0.490 0.000 1.102 614 R CA 1.392 57.052 56.100 -0.733 0.000 1.040 614 R CB -0.258 29.653 30.300 -0.647 0.000 0.844 614 R HN 0.758 nan 8.270 nan 0.000 0.478 615 Q N -4.272 115.302 119.800 -0.377 0.000 1.756 615 Q HA -0.023 4.318 4.340 0.001 0.000 0.136 615 Q C -0.121 175.755 176.000 -0.206 0.000 0.680 615 Q CA 0.345 55.988 55.803 -0.267 0.000 0.591 615 Q CB -1.013 27.591 28.738 -0.224 0.000 1.010 615 Q HN 0.027 nan 8.270 nan 0.000 0.346 616 S N 1.496 117.075 115.700 -0.201 0.000 2.465 616 S HA 0.343 4.813 4.470 0.001 0.000 0.307 616 S C 0.514 175.015 174.600 -0.165 0.000 1.187 616 S CA 0.659 58.765 58.200 -0.156 0.000 1.141 616 S CB 0.152 63.269 63.200 -0.139 0.000 1.108 616 S HN 0.369 nan 8.310 nan 0.000 0.525 617 S N 4.168 119.780 115.700 -0.147 0.000 2.470 617 S HA 0.132 4.603 4.470 0.001 0.000 0.222 617 S C 2.148 176.679 174.600 -0.115 0.000 1.024 617 S CA 0.474 58.580 58.200 -0.155 0.000 0.931 617 S CB -0.105 63.018 63.200 -0.129 0.000 0.791 617 S HN 0.877 nan 8.310 nan 0.000 0.513 618 A N 1.887 124.654 122.820 -0.087 0.000 2.186 618 A HA -0.113 4.207 4.320 0.001 0.000 0.219 618 A C 1.219 178.767 177.584 -0.059 0.000 1.159 618 A CA 1.399 53.398 52.037 -0.063 0.000 0.680 618 A CB -0.238 18.732 19.000 -0.050 0.000 0.787 618 A HN 0.506 nan 8.150 nan 0.000 0.467 619 N N -3.032 115.621 118.700 -0.077 0.000 2.824 619 N HA -0.150 4.590 4.740 0.001 0.000 0.167 619 N C 0.046 175.524 175.510 -0.053 0.000 1.603 619 N CA 0.843 53.854 53.050 -0.066 0.000 2.474 619 N CB -1.677 36.795 38.487 -0.025 0.000 1.239 619 N HN 0.419 nan 8.380 nan 0.000 0.867 620 L N 2.405 123.605 121.223 -0.040 0.000 4.110 620 L HA -0.195 4.146 4.340 0.001 0.000 0.521 620 L C 0.752 177.599 176.870 -0.038 0.000 1.196 620 L CA 0.950 55.775 54.840 -0.025 0.000 0.615 620 L CB -0.200 41.837 42.059 -0.035 0.000 0.738 620 L HN 0.192 nan 8.230 nan 0.000 0.985 621 L N 2.725 123.947 121.223 -0.001 0.000 2.325 621 L HA 0.385 4.725 4.340 0.001 0.000 0.279 621 L C -0.014 176.817 176.870 -0.065 0.000 1.054 621 L CA -0.339 54.467 54.840 -0.056 0.000 0.804 621 L CB 1.712 43.808 42.059 0.061 0.000 1.200 621 L HN 0.792 nan 8.230 nan 0.000 0.436 622 C N 3.313 122.472 119.300 -0.235 0.000 2.521 622 C HA 0.377 4.837 4.460 0.001 0.000 0.291 622 C C 1.023 175.850 174.990 -0.272 0.000 1.074 622 C CA -0.587 58.331 59.018 -0.166 0.000 1.495 622 C CB -0.996 26.648 27.740 -0.161 0.000 1.862 622 C HN 0.821 nan 8.230 nan 0.000 0.418 623 F N 3.337 123.233 119.950 -0.089 0.000 2.234 623 F HA 0.358 4.886 4.527 0.001 0.000 0.296 623 F C 1.566 177.300 175.800 -0.109 0.000 1.089 623 F CA 1.164 59.111 58.000 -0.087 0.000 1.343 623 F CB 0.072 39.015 39.000 -0.095 0.000 1.040 623 F HN 0.709 nan 8.300 nan 0.000 0.498 624 A N -1.155 121.692 122.820 0.044 0.000 2.606 624 A HA 0.531 4.852 4.320 0.001 0.000 0.293 624 A C -2.226 175.281 177.584 -0.129 0.000 1.082 624 A CA -1.102 50.874 52.037 -0.100 0.000 0.685 624 A CB 0.496 19.450 19.000 -0.077 0.000 1.284 624 A HN -0.151 nan 8.150 nan 0.000 0.408 625 P HA -0.038 nan 4.420 nan 0.000 0.230 625 P C 0.188 177.510 177.300 0.038 0.000 1.158 625 P CA 1.615 64.622 63.100 -0.154 0.000 0.769 625 P CB 0.185 31.720 31.700 -0.275 0.000 0.807 626 D N -2.005 118.442 120.400 0.080 0.000 2.479 626 D HA 0.142 4.783 4.640 0.001 0.000 0.218 626 D C -0.122 176.260 176.300 0.137 0.000 1.177 626 D CA -0.240 53.873 54.000 0.188 0.000 0.830 626 D CB -0.097 40.909 40.800 0.344 0.000 1.014 626 D HN 0.018 nan 8.370 nan 0.000 0.503 627 L N 0.815 122.079 121.223 0.069 0.000 2.620 627 L HA 0.437 4.778 4.340 0.001 0.000 0.261 627 L C -2.067 174.824 176.870 0.036 0.000 0.978 627 L CA -0.646 54.207 54.840 0.020 0.000 0.897 627 L CB 1.272 43.287 42.059 -0.073 0.000 1.207 627 L HN -0.178 nan 8.230 nan 0.000 0.425 628 I N 4.743 125.334 120.570 0.034 0.000 2.740 628 I HA 0.499 4.669 4.170 0.001 0.000 0.303 628 I C -0.268 175.877 176.117 0.047 0.000 1.044 628 I CA -0.395 60.940 61.300 0.057 0.000 1.064 628 I CB 2.195 40.209 38.000 0.023 0.000 1.249 628 I HN 0.385 nan 8.210 nan 0.000 0.433 629 I N 4.942 125.565 120.570 0.089 0.000 2.337 629 I HA 0.257 4.428 4.170 0.001 0.000 0.285 629 I C -0.458 175.684 176.117 0.042 0.000 1.041 629 I CA -0.512 60.825 61.300 0.061 0.000 1.199 629 I CB 0.300 38.373 38.000 0.121 0.000 1.370 629 I HN 0.694 nan 8.210 nan 0.000 0.470 630 N N 3.846 122.557 118.700 0.019 0.000 2.476 630 N HA 0.426 5.166 4.740 0.001 0.000 0.287 630 N C 1.141 176.652 175.510 0.003 0.000 1.262 630 N CA -0.051 53.003 53.050 0.007 0.000 0.980 630 N CB 0.244 38.731 38.487 0.001 0.000 1.163 630 N HN 0.413 nan 8.380 nan 0.000 0.592 631 E N -0.062 120.132 120.200 -0.010 0.000 2.041 631 E HA -0.325 4.026 4.350 0.001 0.000 0.227 631 E C 1.485 178.076 176.600 -0.016 0.000 1.039 631 E CA 2.263 58.650 56.400 -0.021 0.000 0.904 631 E CB -1.709 27.975 29.700 -0.027 0.000 0.808 631 E HN 0.833 nan 8.360 nan 0.000 0.510 632 Q N 0.761 120.554 119.800 -0.012 0.000 2.541 632 Q HA -0.069 4.272 4.340 0.001 0.000 0.215 632 Q C 1.765 177.766 176.000 0.002 0.000 0.977 632 Q CA 1.523 57.322 55.803 -0.006 0.000 0.934 632 Q CB -0.117 28.618 28.738 -0.004 0.000 0.988 632 Q HN 0.602 nan 8.270 nan 0.000 0.521 633 R N -0.901 119.601 120.500 0.004 0.000 2.312 633 R HA 0.204 4.545 4.340 0.001 0.000 0.205 633 R C 1.555 177.860 176.300 0.008 0.000 0.904 633 R CA 0.207 56.309 56.100 0.004 0.000 1.052 633 R CB 0.239 30.538 30.300 -0.000 0.000 1.014 633 R HN 0.225 nan 8.270 nan 0.000 0.503 634 M N -0.702 118.910 119.600 0.020 0.000 2.534 634 M HA 0.009 4.490 4.480 0.001 0.000 0.263 634 M C 1.640 177.966 176.300 0.045 0.000 1.152 634 M CA 1.132 56.460 55.300 0.048 0.000 1.145 634 M CB 0.654 33.287 32.600 0.055 0.000 1.333 634 M HN 0.018 nan 8.290 nan 0.000 0.477 635 T N -1.112 113.451 114.554 0.015 0.000 3.113 635 T HA 0.058 4.409 4.350 0.001 0.000 0.263 635 T C 0.691 175.409 174.700 0.030 0.000 1.143 635 T CA 0.055 62.163 62.100 0.012 0.000 1.090 635 T CB -0.622 68.244 68.868 -0.005 0.000 0.922 635 T HN 0.107 nan 8.240 nan 0.000 0.521 636 L N 1.558 122.801 121.223 0.034 0.000 2.444 636 L HA 0.340 4.681 4.340 0.001 0.000 0.251 636 L C -2.110 174.796 176.870 0.060 0.000 1.247 636 L CA -2.070 52.794 54.840 0.040 0.000 0.825 636 L CB -0.699 41.378 42.059 0.030 0.000 1.129 636 L HN -0.003 nan 8.230 nan 0.000 0.527 637 P HA 0.096 nan 4.420 nan 0.000 0.271 637 P C -0.634 176.730 177.300 0.107 0.000 1.233 637 P CA 0.052 63.204 63.100 0.087 0.000 0.764 637 P CB 0.254 32.009 31.700 0.091 0.000 0.825 638 D N 1.236 121.710 120.400 0.123 0.000 2.772 638 D HA -0.206 4.435 4.640 0.001 0.000 0.233 638 D C 0.648 177.026 176.300 0.129 0.000 1.143 638 D CA 0.648 54.745 54.000 0.162 0.000 0.700 638 D CB -0.461 40.466 40.800 0.212 0.000 1.076 638 D HN 0.304 nan 8.370 nan 0.000 0.430 639 M N -0.704 118.959 119.600 0.104 0.000 2.240 639 M HA -0.025 4.455 4.480 0.001 0.000 0.257 639 M C 1.904 178.256 176.300 0.087 0.000 1.107 639 M CA 1.310 56.649 55.300 0.066 0.000 1.169 639 M CB -0.596 32.041 32.600 0.061 0.000 1.307 639 M HN 0.202 nan 8.290 nan 0.000 0.447 640 Y N 0.689 120.988 120.300 -0.003 0.000 2.352 640 Y HA -0.179 4.372 4.550 0.001 0.000 0.292 640 Y C 1.893 177.775 175.900 -0.031 0.000 1.136 640 Y CA 1.848 59.938 58.100 -0.018 0.000 1.227 640 Y CB -0.561 37.894 38.460 -0.009 0.000 0.991 640 Y HN 0.395 nan 8.280 nan 0.000 0.545 641 D N 0.241 120.677 120.400 0.060 0.000 2.357 641 D HA -0.221 4.419 4.640 0.001 0.000 0.216 641 D C 1.313 177.596 176.300 -0.027 0.000 0.973 641 D CA 1.774 55.800 54.000 0.045 0.000 0.912 641 D CB 0.098 41.016 40.800 0.197 0.000 0.900 641 D HN 0.814 nan 8.370 nan 0.000 0.501 642 Q N -2.248 117.443 119.800 -0.182 0.000 2.101 642 Q HA 0.110 4.450 4.340 0.001 0.000 0.236 642 Q C 1.701 177.580 176.000 -0.201 0.000 0.772 642 Q CA -0.106 55.516 55.803 -0.302 0.000 0.944 642 Q CB -0.203 28.031 28.738 -0.841 0.000 1.171 642 Q HN 0.080 nan 8.270 nan 0.000 0.463 643 C N 2.398 121.593 119.300 -0.175 0.000 2.673 643 C HA 0.108 4.569 4.460 0.001 0.000 0.264 643 C C 2.260 177.149 174.990 -0.169 0.000 1.304 643 C CA 0.635 59.615 59.018 -0.063 0.000 1.727 643 C CB -0.386 27.389 27.740 0.058 0.000 1.932 643 C HN 0.581 nan 8.230 nan 0.000 0.563 644 K N 1.194 121.284 120.400 -0.517 0.000 2.020 644 K HA -0.247 4.073 4.320 0.001 0.000 0.212 644 K C 1.541 177.931 176.600 -0.350 0.000 1.050 644 K CA 1.806 57.655 56.287 -0.730 0.000 0.929 644 K CB -0.810 30.992 32.500 -1.163 0.000 0.714 644 K HN 0.521 nan 8.250 nan 0.000 0.443 645 H N 1.046 120.046 119.070 -0.118 0.000 2.352 645 H HA -0.050 4.507 4.556 0.001 0.000 0.299 645 H C 2.310 177.682 175.328 0.073 0.000 1.097 645 H CA 2.005 58.038 56.048 -0.026 0.000 1.311 645 H CB -0.408 29.327 29.762 -0.046 0.000 1.377 645 H HN 0.317 nan 8.280 nan 0.000 0.504 646 M N 0.025 119.706 119.600 0.135 0.000 2.175 646 M HA -0.095 4.385 4.480 0.001 0.000 0.264 646 M C 2.157 178.505 176.300 0.080 0.000 1.063 646 M CA 0.848 56.208 55.300 0.100 0.000 1.119 646 M CB -0.026 32.602 32.600 0.047 0.000 1.377 646 M HN 0.075 nan 8.290 nan 0.000 0.415 647 L N -0.738 120.527 121.223 0.070 0.000 2.265 647 L HA -0.199 4.142 4.340 0.001 0.000 0.215 647 L C 2.430 179.348 176.870 0.080 0.000 1.117 647 L CA 1.713 56.589 54.840 0.060 0.000 0.782 647 L CB -1.423 40.688 42.059 0.087 0.000 0.914 647 L HN 0.359 nan 8.230 nan 0.000 0.441 648 Y N 0.884 121.196 120.300 0.020 0.000 2.097 648 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 648 Y C 2.440 178.364 175.900 0.040 0.000 1.152 648 Y CA 1.798 59.919 58.100 0.036 0.000 1.136 648 Y CB -0.521 37.971 38.460 0.053 0.000 0.975 648 Y HN -0.091 nan 8.280 nan 0.000 0.498 649 V N 0.625 120.519 119.914 -0.033 0.000 2.215 649 V HA -0.401 3.720 4.120 0.001 0.000 0.246 649 V C 2.674 178.690 176.094 -0.131 0.000 1.047 649 V CA 2.896 65.144 62.300 -0.086 0.000 0.999 649 V CB -1.726 30.144 31.823 0.078 0.000 0.635 649 V HN 0.636 nan 8.190 nan 0.000 0.450 650 S N 1.126 116.784 115.700 -0.069 0.000 2.407 650 S HA -0.294 4.177 4.470 0.001 0.000 0.235 650 S C 2.112 176.658 174.600 -0.091 0.000 1.036 650 S CA 2.153 60.310 58.200 -0.070 0.000 1.013 650 S CB -0.988 62.184 63.200 -0.047 0.000 0.820 650 S HN 0.797 nan 8.310 nan 0.000 0.476 651 S N 1.327 116.969 115.700 -0.096 0.000 2.383 651 S HA -0.097 4.374 4.470 0.001 0.000 0.227 651 S C 1.811 176.343 174.600 -0.114 0.000 1.026 651 S CA 1.120 59.285 58.200 -0.059 0.000 0.981 651 S CB -0.481 62.694 63.200 -0.041 0.000 0.818 651 S HN 0.446 nan 8.310 nan 0.000 0.472 652 E N 1.224 121.264 120.200 -0.267 0.000 2.005 652 E HA 0.101 4.451 4.350 0.001 0.000 0.191 652 E C 1.985 178.431 176.600 -0.257 0.000 0.987 652 E CA 0.759 56.989 56.400 -0.283 0.000 0.814 652 E CB -0.955 28.495 29.700 -0.417 0.000 0.772 652 E HN 0.344 nan 8.360 nan 0.000 0.453 653 L N 1.025 122.083 121.223 -0.274 0.000 2.082 653 L HA -0.299 4.042 4.340 0.001 0.000 0.223 653 L C 2.319 178.651 176.870 -0.896 0.000 1.086 653 L CA 2.280 56.864 54.840 -0.426 0.000 0.793 653 L CB -1.204 40.646 42.059 -0.348 0.000 0.896 653 L HN 0.391 nan 8.230 nan 0.000 0.441 654 H N -0.381 118.173 119.070 -0.860 0.000 2.325 654 H HA -0.214 4.343 4.556 0.001 0.000 0.296 654 H C 2.485 177.615 175.328 -0.330 0.000 1.053 654 H CA 2.409 58.059 56.048 -0.664 0.000 1.204 654 H CB -0.336 29.348 29.762 -0.131 0.000 1.383 654 H HN 0.232 nan 8.280 nan 0.000 0.532 655 R N -0.217 120.086 120.500 -0.328 0.000 2.190 655 R HA -0.154 4.187 4.340 0.001 0.000 0.255 655 R C 1.614 177.771 176.300 -0.238 0.000 1.143 655 R CA 2.150 58.078 56.100 -0.287 0.000 0.965 655 R CB -0.399 29.823 30.300 -0.129 0.000 0.889 655 R HN 0.379 nan 8.270 nan 0.000 0.448 656 L N 1.811 122.910 121.223 -0.206 0.000 2.675 656 L HA 0.026 4.367 4.340 0.001 0.000 0.239 656 L C 0.168 176.979 176.870 -0.099 0.000 1.151 656 L CA 0.753 55.519 54.840 -0.124 0.000 0.905 656 L CB -0.937 41.070 42.059 -0.087 0.000 1.057 656 L HN 0.370 nan 8.230 nan 0.000 0.435 657 Q N -0.108 119.607 119.800 -0.141 0.000 2.388 657 Q HA -0.190 4.151 4.340 0.001 0.000 0.346 657 Q C 0.141 176.198 176.000 0.094 0.000 1.319 657 Q CA 0.446 56.255 55.803 0.010 0.000 1.023 657 Q CB -2.161 26.583 28.738 0.010 0.000 1.247 657 Q HN 0.170 nan 8.270 nan 0.000 0.411 658 V N 0.939 120.905 119.914 0.086 0.000 2.843 658 V HA 0.196 4.316 4.120 0.001 0.000 0.305 658 V C 1.154 177.481 176.094 0.389 0.000 1.065 658 V CA 0.462 62.884 62.300 0.204 0.000 1.116 658 V CB 1.534 33.485 31.823 0.213 0.000 0.968 658 V HN 0.599 nan 8.190 nan 0.000 0.487 659 S N 3.533 119.426 115.700 0.322 0.000 2.687 659 S HA 0.314 4.784 4.470 0.001 0.000 0.283 659 S C 0.656 175.536 174.600 0.466 0.000 1.170 659 S CA -0.415 58.007 58.200 0.371 0.000 1.008 659 S CB 0.723 64.057 63.200 0.223 0.000 1.026 659 S HN 0.614 nan 8.310 nan 0.000 0.541 660 Y N 1.061 121.580 120.300 0.365 0.000 2.256 660 Y HA -0.115 4.436 4.550 0.001 0.000 0.288 660 Y C 2.102 178.029 175.900 0.046 0.000 1.155 660 Y CA 2.069 60.283 58.100 0.191 0.000 1.203 660 Y CB -0.489 38.117 38.460 0.245 0.000 0.980 660 Y HN 0.908 nan 8.280 nan 0.000 0.530 661 E N -0.330 119.903 120.200 0.055 0.000 2.028 661 E HA -0.175 4.176 4.350 0.001 0.000 0.190 661 E C 2.096 178.661 176.600 -0.059 0.000 0.984 661 E CA 1.204 57.566 56.400 -0.063 0.000 0.800 661 E CB -0.095 29.617 29.700 0.019 0.000 0.758 661 E HN 0.573 nan 8.360 nan 0.000 0.448 662 E N 0.136 120.351 120.200 0.024 0.000 2.097 662 E HA -0.268 4.083 4.350 0.001 0.000 0.196 662 E C 1.938 178.539 176.600 0.002 0.000 1.000 662 E CA 1.428 57.842 56.400 0.024 0.000 0.804 662 E CB -0.303 29.439 29.700 0.070 0.000 0.740 662 E HN 0.318 nan 8.360 nan 0.000 0.454 663 Y N 1.742 121.931 120.300 -0.185 0.000 2.070 663 Y HA -0.276 4.275 4.550 0.001 0.000 0.280 663 Y C 2.071 177.814 175.900 -0.261 0.000 1.148 663 Y CA 1.632 59.525 58.100 -0.345 0.000 1.125 663 Y CB -0.545 37.246 38.460 -1.114 0.000 0.975 663 Y HN -0.067 nan 8.280 nan 0.000 0.492 664 L N -0.530 120.389 121.223 -0.507 0.000 2.010 664 L HA -0.413 3.928 4.340 0.001 0.000 0.219 664 L C 2.685 179.381 176.870 -0.289 0.000 1.077 664 L CA 1.953 56.494 54.840 -0.498 0.000 0.773 664 L CB -1.059 40.753 42.059 -0.412 0.000 0.892 664 L HN 0.470 nan 8.230 nan 0.000 0.436 665 C N -0.662 118.535 119.300 -0.173 0.000 2.436 665 C HA -0.199 4.262 4.460 0.001 0.000 0.277 665 C C 2.833 177.759 174.990 -0.108 0.000 1.241 665 C CA 0.902 59.871 59.018 -0.082 0.000 1.721 665 C CB -0.774 26.958 27.740 -0.013 0.000 2.043 665 C HN 0.498 nan 8.230 nan 0.000 0.472 666 M N 0.904 120.435 119.600 -0.114 0.000 2.108 666 M HA -0.209 4.271 4.480 0.001 0.000 0.261 666 M C 2.332 178.476 176.300 -0.260 0.000 1.066 666 M CA 1.763 56.963 55.300 -0.168 0.000 1.107 666 M CB -0.702 31.820 32.600 -0.129 0.000 1.356 666 M HN 0.394 nan 8.290 nan 0.000 0.406 667 K N 0.216 120.502 120.400 -0.189 0.000 2.160 667 K HA -0.175 4.146 4.320 0.001 0.000 0.206 667 K C 1.526 178.084 176.600 -0.070 0.000 1.047 667 K CA 1.957 58.124 56.287 -0.199 0.000 0.930 667 K CB -0.088 32.130 32.500 -0.470 0.000 0.720 667 K HN 0.394 nan 8.250 nan 0.000 0.450 668 T N 1.389 115.906 114.554 -0.062 0.000 2.851 668 T HA -0.018 4.333 4.350 0.001 0.000 0.262 668 T C 1.847 176.475 174.700 -0.121 0.000 1.043 668 T CA 0.851 62.902 62.100 -0.081 0.000 1.140 668 T CB -0.164 68.404 68.868 -0.500 0.000 0.872 668 T HN 0.152 nan 8.240 nan 0.000 0.446 669 L N 0.722 121.875 121.223 -0.117 0.000 2.349 669 L HA 0.017 4.358 4.340 0.001 0.000 0.220 669 L C 2.272 179.128 176.870 -0.023 0.000 1.130 669 L CA 0.715 55.539 54.840 -0.026 0.000 0.791 669 L CB -0.685 41.390 42.059 0.027 0.000 0.918 669 L HN 0.254 nan 8.230 nan 0.000 0.444 670 L N -0.860 120.304 121.223 -0.099 0.000 2.313 670 L HA -0.159 4.182 4.340 0.001 0.000 0.214 670 L C 2.387 179.262 176.870 0.008 0.000 1.119 670 L CA 0.704 55.469 54.840 -0.126 0.000 0.809 670 L CB -0.133 41.760 42.059 -0.276 0.000 0.933 670 L HN 0.332 nan 8.230 nan 0.000 0.449 671 L N -0.018 121.250 121.223 0.074 0.000 2.056 671 L HA -0.134 4.207 4.340 0.001 0.000 0.207 671 L C 1.237 178.232 176.870 0.208 0.000 1.078 671 L CA 0.977 55.900 54.840 0.139 0.000 0.749 671 L CB 0.089 42.197 42.059 0.081 0.000 0.901 671 L HN 0.274 nan 8.230 nan 0.000 0.433 672 L N -2.104 119.261 121.223 0.236 0.000 2.990 672 L HA 0.206 4.547 4.340 0.001 0.000 0.231 672 L C 1.321 178.362 176.870 0.286 0.000 1.341 672 L CA -0.292 54.797 54.840 0.415 0.000 1.208 672 L CB 0.187 42.487 42.059 0.402 0.000 1.571 672 L HN -0.046 nan 8.230 nan 0.000 0.453 673 S N -0.687 115.160 115.700 0.246 0.000 2.404 673 S HA 0.118 4.588 4.470 0.001 0.000 0.223 673 S C 0.907 175.726 174.600 0.364 0.000 1.040 673 S CA 0.418 58.760 58.200 0.236 0.000 0.957 673 S CB 0.365 63.651 63.200 0.143 0.000 0.826 673 S HN 0.560 nan 8.310 nan 0.000 0.491 674 S N -0.205 115.675 115.700 0.300 0.000 2.627 674 S HA 0.730 5.200 4.470 0.001 0.000 0.283 674 S C -0.808 173.783 174.600 -0.016 0.000 1.127 674 S CA -0.757 57.472 58.200 0.049 0.000 0.863 674 S CB 2.125 65.108 63.200 -0.361 0.000 1.121 674 S HN 0.308 nan 8.310 nan 0.000 0.479 675 V N -1.130 118.718 119.914 -0.111 0.000 3.141 675 V HA 0.661 4.781 4.120 0.001 0.000 0.312 675 V C -2.725 173.283 176.094 -0.143 0.000 1.157 675 V CA -2.380 59.831 62.300 -0.149 0.000 1.041 675 V CB 1.099 32.840 31.823 -0.136 0.000 1.071 675 V HN 0.556 nan 8.190 nan 0.000 0.441 676 P HA -0.088 nan 4.420 nan 0.000 0.201 676 P C 0.630 177.873 177.300 -0.095 0.000 1.046 676 P CA 2.722 65.767 63.100 -0.092 0.000 0.942 676 P CB 0.079 31.734 31.700 -0.075 0.000 0.733 677 K N -4.812 115.541 120.400 -0.079 0.000 1.461 677 K HA 0.031 4.352 4.320 0.001 0.000 0.100 677 K C -1.014 175.554 176.600 -0.053 0.000 2.240 677 K CA 0.304 56.547 56.287 -0.073 0.000 0.985 677 K CB -0.426 32.033 32.500 -0.068 0.000 2.432 677 K HN -0.014 nan 8.250 nan 0.000 0.342 678 D N 1.723 122.094 120.400 -0.049 0.000 2.938 678 D HA 0.302 4.943 4.640 0.001 0.000 0.369 678 D C 0.299 176.577 176.300 -0.037 0.000 1.301 678 D CA 0.294 54.273 54.000 -0.036 0.000 0.805 678 D CB 0.644 41.426 40.800 -0.029 0.000 1.161 678 D HN 0.482 nan 8.370 nan 0.000 0.474 679 G N 0.879 109.653 108.800 -0.043 0.000 2.915 679 G HA2 -0.255 3.706 3.960 0.001 0.000 0.291 679 G HA3 -0.255 3.706 3.960 0.001 0.000 0.291 679 G C -0.335 174.522 174.900 -0.070 0.000 1.445 679 G CA -0.325 44.747 45.100 -0.047 0.000 0.938 679 G HN 0.332 nan 8.290 nan 0.000 0.556 680 L N -0.546 120.627 121.223 -0.084 0.000 2.319 680 L HA 0.560 4.900 4.340 0.001 0.000 0.267 680 L C 1.317 178.175 176.870 -0.020 0.000 1.011 680 L CA -1.137 53.648 54.840 -0.091 0.000 0.818 680 L CB 1.729 43.670 42.059 -0.197 0.000 1.316 680 L HN 0.505 nan 8.230 nan 0.000 0.432 681 K N -0.131 120.287 120.400 0.031 0.000 2.173 681 K HA -0.081 4.239 4.320 0.001 0.000 0.207 681 K C 0.732 177.366 176.600 0.056 0.000 1.046 681 K CA 1.277 57.625 56.287 0.101 0.000 0.929 681 K CB -0.148 32.593 32.500 0.402 0.000 0.720 681 K HN 0.446 nan 8.250 nan 0.000 0.453 682 S N 0.167 115.897 115.700 0.049 0.000 2.499 682 S HA 0.094 4.564 4.470 0.001 0.000 0.238 682 S C 0.677 175.318 174.600 0.067 0.000 1.205 682 S CA -0.518 57.708 58.200 0.043 0.000 1.203 682 S CB 0.748 63.975 63.200 0.046 0.000 0.954 682 S HN 0.172 nan 8.310 nan 0.000 0.484 683 Q N 2.476 122.311 119.800 0.058 0.000 2.112 683 Q HA -0.243 4.098 4.340 0.001 0.000 0.206 683 Q C 1.439 177.538 176.000 0.166 0.000 0.987 683 Q CA 2.392 58.264 55.803 0.114 0.000 0.858 683 Q CB -0.113 28.666 28.738 0.069 0.000 0.905 683 Q HN 0.643 nan 8.270 nan 0.000 0.420 684 E N 0.693 120.949 120.200 0.093 0.000 2.007 684 E HA -0.234 4.116 4.350 0.001 0.000 0.203 684 E C 1.958 178.608 176.600 0.083 0.000 1.020 684 E CA 1.497 57.938 56.400 0.069 0.000 0.845 684 E CB -1.157 28.565 29.700 0.036 0.000 0.779 684 E HN 0.340 nan 8.360 nan 0.000 0.466 685 L N -0.315 120.954 121.223 0.077 0.000 2.054 685 L HA -0.271 4.070 4.340 0.001 0.000 0.220 685 L C 2.435 179.379 176.870 0.122 0.000 1.081 685 L CA 1.957 56.842 54.840 0.075 0.000 0.780 685 L CB -0.372 41.728 42.059 0.068 0.000 0.893 685 L HN 0.181 nan 8.230 nan 0.000 0.438 686 F N 1.433 121.391 119.950 0.013 0.000 2.045 686 F HA -0.355 4.173 4.527 0.001 0.000 0.297 686 F C 2.370 178.191 175.800 0.035 0.000 1.114 686 F CA 2.349 60.367 58.000 0.029 0.000 1.207 686 F CB -0.643 38.369 39.000 0.019 0.000 0.964 686 F HN 0.275 nan 8.300 nan 0.000 0.486 687 D N -0.426 119.901 120.400 -0.122 0.000 2.264 687 D HA -0.146 4.494 4.640 0.001 0.000 0.208 687 D C 2.092 178.303 176.300 -0.149 0.000 0.966 687 D CA 0.899 54.754 54.000 -0.243 0.000 0.864 687 D CB -0.236 40.511 40.800 -0.089 0.000 0.933 687 D HN 0.382 nan 8.370 nan 0.000 0.499 688 E N 1.425 121.582 120.200 -0.071 0.000 2.028 688 E HA -0.083 4.267 4.350 0.001 0.000 0.191 688 E C 2.321 178.870 176.600 -0.085 0.000 0.988 688 E CA 0.499 56.865 56.400 -0.057 0.000 0.799 688 E CB -0.141 29.547 29.700 -0.021 0.000 0.755 688 E HN 0.340 nan 8.360 nan 0.000 0.447 689 I N 0.180 120.718 120.570 -0.053 0.000 2.353 689 I HA -0.155 4.016 4.170 0.001 0.000 0.248 689 I C 2.824 178.925 176.117 -0.025 0.000 1.119 689 I CA 0.688 61.966 61.300 -0.036 0.000 1.417 689 I CB -0.352 37.733 38.000 0.141 0.000 1.078 689 I HN 0.031 nan 8.210 nan 0.000 0.421 690 R N 0.911 121.353 120.500 -0.097 0.000 2.091 690 R HA -0.238 4.102 4.340 0.001 0.000 0.238 690 R C 2.359 178.633 176.300 -0.042 0.000 1.136 690 R CA 1.877 57.912 56.100 -0.108 0.000 0.959 690 R CB -0.200 29.807 30.300 -0.489 0.000 0.856 690 R HN 0.170 nan 8.270 nan 0.000 0.437 691 M N 0.581 120.122 119.600 -0.098 0.000 2.086 691 M HA -0.148 4.333 4.480 0.001 0.000 0.261 691 M C 2.159 178.415 176.300 -0.073 0.000 1.067 691 M CA 2.507 57.774 55.300 -0.054 0.000 1.116 691 M CB -0.596 31.968 32.600 -0.061 0.000 1.348 691 M HN 0.286 nan 8.290 nan 0.000 0.407 692 T N -1.953 112.492 114.554 -0.181 0.000 2.849 692 T HA -0.197 4.153 4.350 0.001 0.000 0.270 692 T C 1.521 176.027 174.700 -0.324 0.000 1.066 692 T CA 1.510 63.441 62.100 -0.282 0.000 1.130 692 T CB -0.903 67.709 68.868 -0.427 0.000 0.864 692 T HN 0.464 nan 8.240 nan 0.000 0.481 693 Y N 0.587 120.876 120.300 -0.017 0.000 2.490 693 Y HA 0.436 4.987 4.550 0.001 0.000 0.285 693 Y C 2.156 178.059 175.900 0.005 0.000 1.117 693 Y CA -0.753 57.339 58.100 -0.014 0.000 1.262 693 Y CB -0.199 38.247 38.460 -0.023 0.000 1.043 693 Y HN 0.275 nan 8.280 nan 0.000 0.553 694 I N -0.980 119.671 120.570 0.135 0.000 2.716 694 I HA -0.151 4.020 4.170 0.001 0.000 0.259 694 I C 2.114 178.307 176.117 0.127 0.000 1.172 694 I CA 0.701 62.094 61.300 0.155 0.000 1.478 694 I CB -0.081 38.035 38.000 0.193 0.000 1.104 694 I HN 0.014 nan 8.210 nan 0.000 0.439 695 K N 0.837 121.266 120.400 0.049 0.000 2.005 695 K HA -0.145 4.175 4.320 0.001 0.000 0.206 695 K C 1.951 178.553 176.600 0.004 0.000 1.044 695 K CA 1.158 57.450 56.287 0.008 0.000 0.942 695 K CB -0.274 32.203 32.500 -0.039 0.000 0.727 695 K HN 0.033 nan 8.250 nan 0.000 0.439 696 E N 1.389 121.582 120.200 -0.012 0.000 2.331 696 E HA -0.150 4.200 4.350 0.001 0.000 0.199 696 E C 1.642 178.268 176.600 0.042 0.000 1.008 696 E CA 0.432 56.836 56.400 0.007 0.000 0.843 696 E CB -0.113 29.592 29.700 0.008 0.000 0.761 696 E HN 0.074 nan 8.360 nan 0.000 0.507 697 L N -1.076 120.184 121.223 0.061 0.000 2.209 697 L HA 0.220 4.560 4.340 0.001 0.000 0.207 697 L C 2.013 178.914 176.870 0.051 0.000 1.094 697 L CA 1.932 56.801 54.840 0.048 0.000 0.790 697 L CB -0.753 41.327 42.059 0.035 0.000 0.932 697 L HN 0.165 nan 8.230 nan 0.000 0.447 698 G N -0.492 108.349 108.800 0.068 0.000 2.403 698 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 698 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 698 G C 1.533 176.421 174.900 -0.021 0.000 1.154 698 G CA 0.437 45.552 45.100 0.024 0.000 0.784 698 G HN 0.372 nan 8.290 nan 0.000 0.538 699 K N 0.899 121.292 120.400 -0.012 0.000 2.113 699 K HA -0.078 4.242 4.320 0.001 0.000 0.208 699 K C 2.802 179.403 176.600 0.001 0.000 1.047 699 K CA 1.217 57.498 56.287 -0.011 0.000 0.928 699 K CB -0.293 32.204 32.500 -0.004 0.000 0.716 699 K HN 0.298 nan 8.250 nan 0.000 0.446 700 A N 1.589 124.416 122.820 0.012 0.000 1.929 700 A HA -0.054 4.267 4.320 0.001 0.000 0.216 700 A C 2.128 179.726 177.584 0.023 0.000 1.176 700 A CA 0.890 52.939 52.037 0.021 0.000 0.628 700 A CB -0.444 18.570 19.000 0.023 0.000 0.816 700 A HN 0.184 nan 8.150 nan 0.000 0.444 701 I N -0.451 120.129 120.570 0.017 0.000 2.830 701 I HA -0.132 4.038 4.170 0.001 0.000 0.263 701 I C 2.037 178.158 176.117 0.006 0.000 1.230 701 I CA 0.401 61.712 61.300 0.018 0.000 1.480 701 I CB -0.137 37.877 38.000 0.024 0.000 1.095 701 I HN 0.110 nan 8.210 nan 0.000 0.455 702 V N 0.883 120.792 119.914 -0.008 0.000 2.453 702 V HA -0.171 3.949 4.120 0.001 0.000 0.247 702 V C 1.127 177.225 176.094 0.007 0.000 1.048 702 V CA 1.360 63.653 62.300 -0.012 0.000 1.049 702 V CB -0.487 31.323 31.823 -0.022 0.000 0.672 702 V HN 0.367 nan 8.190 nan 0.000 0.457 703 K N 2.485 122.894 120.400 0.015 0.000 2.081 703 K HA 0.329 4.650 4.320 0.001 0.000 0.230 703 K C 0.111 176.729 176.600 0.030 0.000 1.199 703 K CA 0.087 56.388 56.287 0.024 0.000 1.130 703 K CB -0.225 32.294 32.500 0.030 0.000 1.386 703 K HN 0.625 nan 8.250 nan 0.000 0.280 709 S N -0.016 115.710 115.700 0.043 0.000 4.421 709 S HA -0.116 4.354 4.470 0.001 0.000 0.298 709 S C -1.369 173.280 174.600 0.082 0.000 1.833 709 S CA 0.862 59.093 58.200 0.053 0.000 4.059 709 S CB -1.593 61.634 63.200 0.046 0.000 0.318 709 S HN 1.001 nan 8.310 nan 0.000 0.466 710 Q N 2.775 122.631 119.800 0.093 0.000 2.414 710 Q HA 0.487 4.827 4.340 0.001 0.000 0.286 710 Q C 0.292 176.396 176.000 0.173 0.000 0.941 710 Q CA 0.560 56.450 55.803 0.144 0.000 0.951 710 Q CB -1.799 27.006 28.738 0.112 0.000 1.188 710 Q HN 0.564 nan 8.270 nan 0.000 0.418 711 N N 0.101 118.870 118.700 0.115 0.000 2.476 711 N HA -0.212 4.528 4.740 0.001 0.000 0.196 711 N C 0.040 175.585 175.510 0.059 0.000 1.024 711 N CA 1.471 54.552 53.050 0.052 0.000 0.909 711 N CB -0.339 38.130 38.487 -0.031 0.000 0.947 711 N HN 0.528 nan 8.380 nan 0.000 0.450 712 W N 0.963 122.306 121.300 0.071 0.000 2.519 712 W HA -0.005 4.656 4.660 0.001 0.000 0.266 712 W C 2.462 179.095 176.519 0.190 0.000 1.253 712 W CA 0.445 57.849 57.345 0.099 0.000 1.274 712 W CB -0.085 29.387 29.460 0.020 0.000 1.114 712 W HN 0.243 nan 8.180 nan 0.000 0.596 713 Q N 0.801 120.796 119.800 0.325 0.000 2.049 713 Q HA -0.235 4.105 4.340 0.001 0.000 0.198 713 Q C 2.310 178.452 176.000 0.236 0.000 0.971 713 Q CA 1.618 57.559 55.803 0.230 0.000 0.833 713 Q CB -0.207 28.606 28.738 0.125 0.000 0.896 713 Q HN 0.100 nan 8.270 nan 0.000 0.434 714 R N -0.130 120.477 120.500 0.180 0.000 2.091 714 R HA -0.181 4.159 4.340 0.001 0.000 0.238 714 R C 1.992 178.382 176.300 0.150 0.000 1.136 714 R CA 1.814 57.993 56.100 0.132 0.000 0.959 714 R CB -0.858 29.493 30.300 0.086 0.000 0.856 714 R HN 0.404 nan 8.270 nan 0.000 0.437 715 F N 0.031 119.998 119.950 0.027 0.000 2.091 715 F HA -0.285 4.242 4.527 0.001 0.000 0.299 715 F C 1.975 177.825 175.800 0.083 0.000 1.103 715 F CA 2.084 60.071 58.000 -0.022 0.000 1.228 715 F CB -0.680 38.230 39.000 -0.150 0.000 0.984 715 F HN 0.178 nan 8.300 nan 0.000 0.477 716 Y N 1.284 121.754 120.300 0.283 0.000 2.097 716 Y HA -0.332 4.218 4.550 0.001 0.000 0.282 716 Y C 2.518 178.435 175.900 0.028 0.000 1.152 716 Y CA 2.427 60.651 58.100 0.207 0.000 1.136 716 Y CB -0.860 37.717 38.460 0.194 0.000 0.975 716 Y HN 0.239 nan 8.280 nan 0.000 0.498 717 Q N 0.001 119.956 119.800 0.258 0.000 2.061 717 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 717 Q C 2.386 178.344 176.000 -0.070 0.000 0.984 717 Q CA 2.147 58.017 55.803 0.112 0.000 0.846 717 Q CB -0.424 28.387 28.738 0.122 0.000 0.902 717 Q HN 0.523 nan 8.270 nan 0.000 0.421 718 L N 0.185 121.330 121.223 -0.130 0.000 2.012 718 L HA -0.241 4.099 4.340 0.001 0.000 0.210 718 L C 2.479 179.136 176.870 -0.355 0.000 1.073 718 L CA 1.432 56.143 54.840 -0.215 0.000 0.748 718 L CB -0.718 41.182 42.059 -0.264 0.000 0.891 718 L HN 0.315 nan 8.230 nan 0.000 0.431 719 T N -0.905 113.331 114.554 -0.532 0.000 2.595 719 T HA -0.264 4.086 4.350 0.001 0.000 0.264 719 T C 1.871 176.330 174.700 -0.401 0.000 1.058 719 T CA 1.526 63.175 62.100 -0.752 0.000 1.166 719 T CB -0.227 68.180 68.868 -0.768 0.000 0.863 719 T HN 0.048 nan 8.240 nan 0.000 0.415 720 K N 0.735 120.994 120.400 -0.234 0.000 2.366 720 K HA -0.071 4.250 4.320 0.001 0.000 0.202 720 K C 1.791 178.377 176.600 -0.023 0.000 1.045 720 K CA 0.622 56.858 56.287 -0.085 0.000 0.934 720 K CB -0.421 31.913 32.500 -0.277 0.000 0.746 720 K HN 0.207 nan 8.250 nan 0.000 0.470 721 L N -0.364 120.813 121.223 -0.076 0.000 2.253 721 L HA 0.127 4.467 4.340 0.001 0.000 0.205 721 L C 1.522 178.373 176.870 -0.031 0.000 1.078 721 L CA 1.138 55.969 54.840 -0.015 0.000 0.805 721 L CB -0.204 41.836 42.059 -0.031 0.000 0.963 721 L HN 0.151 nan 8.230 nan 0.000 0.459 722 L N -0.168 120.983 121.223 -0.120 0.000 2.189 722 L HA -0.258 4.083 4.340 0.001 0.000 0.214 722 L C 1.802 178.689 176.870 0.028 0.000 1.097 722 L CA 1.659 56.431 54.840 -0.112 0.000 0.764 722 L CB -0.662 41.318 42.059 -0.132 0.000 0.900 722 L HN 0.372 nan 8.230 nan 0.000 0.436 723 D N -1.448 119.035 120.400 0.138 0.000 2.137 723 D HA -0.168 4.472 4.640 0.001 0.000 0.202 723 D C 2.270 178.672 176.300 0.171 0.000 0.970 723 D CA 1.159 55.300 54.000 0.235 0.000 0.837 723 D CB -0.070 40.879 40.800 0.248 0.000 0.981 723 D HN 0.052 nan 8.370 nan 0.000 0.475 724 S N 0.062 115.836 115.700 0.124 0.000 2.380 724 S HA -0.237 4.234 4.470 0.001 0.000 0.229 724 S C 1.952 176.610 174.600 0.096 0.000 1.043 724 S CA 1.105 59.383 58.200 0.131 0.000 1.038 724 S CB -0.230 63.101 63.200 0.219 0.000 0.872 724 S HN 0.076 nan 8.310 nan 0.000 0.456 725 M N 0.491 120.112 119.600 0.035 0.000 2.255 725 M HA -0.157 4.323 4.480 0.001 0.000 0.259 725 M C 1.782 178.041 176.300 -0.068 0.000 1.071 725 M CA 1.641 56.908 55.300 -0.055 0.000 1.074 725 M CB -1.788 30.691 32.600 -0.201 0.000 1.384 725 M HN 0.559 nan 8.290 nan 0.000 0.415 726 H N -0.351 118.750 119.070 0.052 0.000 2.326 726 H HA -0.074 4.483 4.556 0.001 0.000 0.301 726 H C 2.099 177.450 175.328 0.039 0.000 1.081 726 H CA 1.533 57.632 56.048 0.085 0.000 1.334 726 H CB 0.135 29.944 29.762 0.078 0.000 1.385 726 H HN 0.482 nan 8.280 nan 0.000 0.504 727 E N 0.246 120.525 120.200 0.131 0.000 2.012 727 E HA -0.186 4.165 4.350 0.001 0.000 0.197 727 E C 2.389 178.978 176.600 -0.018 0.000 1.007 727 E CA 1.491 57.912 56.400 0.034 0.000 0.816 727 E CB -0.330 29.363 29.700 -0.012 0.000 0.762 727 E HN 0.150 nan 8.360 nan 0.000 0.451 728 V N 1.566 121.456 119.914 -0.040 0.000 2.233 728 V HA -0.323 3.797 4.120 0.001 0.000 0.252 728 V C 2.511 178.550 176.094 -0.092 0.000 1.063 728 V CA 2.085 64.341 62.300 -0.074 0.000 1.032 728 V CB -0.691 31.140 31.823 0.013 0.000 0.645 728 V HN 0.150 nan 8.190 nan 0.000 0.446 729 V N -0.235 119.634 119.914 -0.075 0.000 2.392 729 V HA -0.331 3.790 4.120 0.001 0.000 0.249 729 V C 2.443 178.496 176.094 -0.069 0.000 1.059 729 V CA 2.349 64.568 62.300 -0.136 0.000 1.051 729 V CB -0.790 30.891 31.823 -0.235 0.000 0.658 729 V HN 0.736 nan 8.190 nan 0.000 0.455 730 E N 0.551 120.761 120.200 0.016 0.000 2.130 730 E HA -0.287 4.064 4.350 0.001 0.000 0.196 730 E C 2.020 178.631 176.600 0.019 0.000 0.998 730 E CA 1.980 58.420 56.400 0.067 0.000 0.806 730 E CB -0.211 29.520 29.700 0.052 0.000 0.738 730 E HN 0.777 nan 8.360 nan 0.000 0.459 731 N N -0.185 118.458 118.700 -0.095 0.000 2.171 731 N HA -0.081 4.659 4.740 0.001 0.000 0.184 731 N C 1.950 177.422 175.510 -0.063 0.000 1.021 731 N CA 0.749 53.694 53.050 -0.175 0.000 0.854 731 N CB 0.009 38.136 38.487 -0.602 0.000 0.994 731 N HN 0.157 nan 8.380 nan 0.000 0.426 732 L N 0.814 121.985 121.223 -0.087 0.000 2.265 732 L HA -0.122 4.219 4.340 0.001 0.000 0.215 732 L C 1.775 178.682 176.870 0.062 0.000 1.117 732 L CA 0.685 55.517 54.840 -0.013 0.000 0.782 732 L CB -0.284 41.724 42.059 -0.085 0.000 0.914 732 L HN 0.247 nan 8.230 nan 0.000 0.441 733 L N -1.031 120.223 121.223 0.052 0.000 2.145 733 L HA -0.018 4.322 4.340 0.001 0.000 0.201 733 L C 2.214 179.205 176.870 0.202 0.000 1.075 733 L CA 0.443 55.334 54.840 0.085 0.000 0.773 733 L CB -0.572 41.527 42.059 0.065 0.000 0.936 733 L HN 0.222 nan 8.230 nan 0.000 0.451 734 N N -0.225 118.599 118.700 0.207 0.000 2.205 734 N HA -0.238 4.502 4.740 0.001 0.000 0.186 734 N C 1.713 177.363 175.510 0.234 0.000 1.015 734 N CA 1.449 54.632 53.050 0.221 0.000 0.862 734 N CB -0.335 38.244 38.487 0.153 0.000 0.986 734 N HN 0.291 nan 8.380 nan 0.000 0.429 735 Y N 0.612 120.996 120.300 0.141 0.000 2.365 735 Y HA 0.001 4.551 4.550 0.001 0.000 0.293 735 Y C 2.547 178.577 175.900 0.218 0.000 1.119 735 Y CA 0.097 58.291 58.100 0.156 0.000 1.203 735 Y CB -0.570 37.965 38.460 0.126 0.000 1.026 735 Y HN 0.134 nan 8.280 nan 0.000 0.549 736 C N -0.731 118.844 119.300 0.459 0.000 2.466 736 C HA -0.142 4.318 4.460 0.001 0.000 0.278 736 C C 2.636 177.958 174.990 0.553 0.000 1.288 736 C CA 0.708 60.008 59.018 0.470 0.000 1.722 736 C CB -1.824 26.117 27.740 0.335 0.000 2.017 736 C HN 0.529 nan 8.230 nan 0.000 0.488 737 F N 1.673 121.761 119.950 0.230 0.000 2.234 737 F HA -0.029 4.499 4.527 0.001 0.000 0.299 737 F C 2.400 178.338 175.800 0.230 0.000 1.087 737 F CA 1.496 59.618 58.000 0.203 0.000 1.340 737 F CB -0.961 38.108 39.000 0.115 0.000 1.031 737 F HN 0.437 nan 8.300 nan 0.000 0.500 738 Q N -0.399 119.570 119.800 0.281 0.000 1.895 738 Q HA -0.250 4.090 4.340 0.001 0.000 0.217 738 Q C 2.254 178.347 176.000 0.155 0.000 1.003 738 Q CA 3.060 58.927 55.803 0.106 0.000 0.871 738 Q CB -0.979 27.776 28.738 0.028 0.000 0.941 738 Q HN 0.472 nan 8.270 nan 0.000 0.421 739 T N -0.582 114.144 114.554 0.287 0.000 2.755 739 T HA -0.256 4.094 4.350 0.001 0.000 0.266 739 T C 1.536 176.511 174.700 0.459 0.000 1.041 739 T CA 1.694 64.017 62.100 0.373 0.000 1.147 739 T CB -0.555 68.612 68.868 0.497 0.000 0.847 739 T HN 0.301 nan 8.240 nan 0.000 0.478 740 F N 1.878 121.970 119.950 0.236 0.000 2.259 740 F HA 0.270 4.797 4.527 0.001 0.000 0.298 740 F C 1.855 177.549 175.800 -0.177 0.000 1.088 740 F CA 0.261 58.129 58.000 -0.219 0.000 1.358 740 F CB -0.308 38.414 39.000 -0.463 0.000 1.040 740 F HN 0.139 nan 8.300 nan 0.000 0.505 741 L N -0.655 120.416 121.223 -0.254 0.000 2.068 741 L HA -0.039 4.301 4.340 0.001 0.000 0.204 741 L C 0.362 177.081 176.870 -0.251 0.000 1.076 741 L CA 0.873 55.481 54.840 -0.387 0.000 0.753 741 L CB -0.679 41.175 42.059 -0.342 0.000 0.910 741 L HN -0.048 nan 8.230 nan 0.000 0.439 742 D N 0.000 120.327 120.400 -0.122 0.000 2.249 742 D HA 0.081 4.722 4.640 0.001 0.000 0.246 742 D C 0.694 176.964 176.300 -0.050 0.000 1.114 742 D CA 0.037 53.989 54.000 -0.081 0.000 0.854 742 D CB 1.537 42.310 40.800 -0.045 0.000 1.132 742 D HN -0.108 nan 8.370 nan 0.000 0.461 743 K N 1.442 121.799 120.400 -0.072 0.000 2.305 743 K HA -0.015 4.305 4.320 0.001 0.000 0.199 743 K C 1.131 177.691 176.600 -0.068 0.000 1.047 743 K CA 0.507 56.757 56.287 -0.062 0.000 0.976 743 K CB 0.335 32.790 32.500 -0.075 0.000 0.765 743 K HN 0.412 nan 8.250 nan 0.000 0.474 744 T N 1.505 116.022 114.554 -0.062 0.000 3.077 744 T HA -0.063 4.287 4.350 0.001 0.000 0.269 744 T C 1.384 176.047 174.700 -0.062 0.000 1.146 744 T CA 0.706 62.767 62.100 -0.065 0.000 1.091 744 T CB 0.010 68.849 68.868 -0.049 0.000 0.892 744 T HN 0.192 nan 8.240 nan 0.000 0.533 745 M N 0.242 119.820 119.600 -0.036 0.000 2.514 745 M HA 0.196 4.676 4.480 0.001 0.000 0.258 745 M C 1.314 177.574 176.300 -0.066 0.000 1.119 745 M CA 0.396 55.697 55.300 0.002 0.000 1.111 745 M CB -0.617 32.035 32.600 0.087 0.000 1.390 745 M HN 0.122 nan 8.290 nan 0.000 0.475 746 S N 0.734 116.344 115.700 -0.150 0.000 3.380 746 S HA -0.135 4.336 4.470 0.001 0.000 0.300 746 S C 0.271 174.767 174.600 -0.173 0.000 1.255 746 S CA 0.493 58.481 58.200 -0.353 0.000 0.963 746 S CB -1.875 60.829 63.200 -0.826 0.000 1.106 746 S HN 0.514 nan 8.310 nan 0.000 0.629 747 I N 1.333 121.950 120.570 0.080 0.000 2.331 747 I HA 0.459 4.629 4.170 0.001 0.000 0.292 747 I C 0.182 176.474 176.117 0.292 0.000 0.998 747 I CA -0.356 61.085 61.300 0.235 0.000 1.267 747 I CB 1.473 39.614 38.000 0.235 0.000 1.386 747 I HN 0.004 nan 8.210 nan 0.000 0.476 748 E N 5.577 125.932 120.200 0.259 0.000 2.171 748 E HA 0.551 4.901 4.350 0.001 0.000 0.271 748 E C -1.315 175.431 176.600 0.242 0.000 0.916 748 E CA -0.376 56.218 56.400 0.323 0.000 0.774 748 E CB 1.135 30.981 29.700 0.242 0.000 1.128 748 E HN 0.192 nan 8.360 nan 0.000 0.403 749 F N 3.884 123.953 119.950 0.198 0.000 2.525 749 F HA 0.631 5.159 4.527 0.001 0.000 0.346 749 F C -1.676 174.196 175.800 0.119 0.000 1.072 749 F CA -2.000 56.099 58.000 0.164 0.000 1.033 749 F CB 0.591 39.713 39.000 0.204 0.000 1.324 749 F HN 0.350 nan 8.300 nan 0.000 0.491 750 P HA 0.305 nan 4.420 nan 0.000 0.287 750 P C -0.444 176.928 177.300 0.121 0.000 1.292 750 P CA -0.444 62.745 63.100 0.149 0.000 0.879 750 P CB 1.757 33.508 31.700 0.085 0.000 1.214 751 E N -0.161 120.085 120.200 0.077 0.000 2.077 751 E HA -0.168 4.182 4.350 0.001 0.000 0.193 751 E C 1.719 178.319 176.600 0.001 0.000 0.989 751 E CA 1.079 57.509 56.400 0.049 0.000 0.800 751 E CB -0.378 29.344 29.700 0.036 0.000 0.746 751 E HN 0.256 nan 8.360 nan 0.000 0.452 752 M N 1.191 120.781 119.600 -0.017 0.000 2.151 752 M HA -0.206 4.275 4.480 0.001 0.000 0.256 752 M C 2.125 178.334 176.300 -0.151 0.000 1.072 752 M CA 1.719 56.974 55.300 -0.074 0.000 1.090 752 M CB -0.746 31.812 32.600 -0.071 0.000 1.294 752 M HN 0.095 nan 8.290 nan 0.000 0.415 753 L N -1.320 119.817 121.223 -0.144 0.000 2.240 753 L HA -0.050 4.291 4.340 0.001 0.000 0.211 753 L C 2.478 179.208 176.870 -0.232 0.000 1.106 753 L CA 0.603 55.291 54.840 -0.254 0.000 0.793 753 L CB -1.221 40.769 42.059 -0.116 0.000 0.927 753 L HN 0.325 nan 8.230 nan 0.000 0.446 754 A N 0.986 123.753 122.820 -0.088 0.000 1.869 754 A HA -0.322 3.998 4.320 0.001 0.000 0.218 754 A C 2.209 179.751 177.584 -0.071 0.000 1.203 754 A CA 2.338 54.358 52.037 -0.028 0.000 0.638 754 A CB -0.662 18.392 19.000 0.089 0.000 0.831 754 A HN 0.416 nan 8.150 nan 0.000 0.450 755 E N 0.141 120.300 120.200 -0.067 0.000 2.033 755 E HA -0.206 4.145 4.350 0.001 0.000 0.199 755 E C 1.722 178.248 176.600 -0.123 0.000 1.011 755 E CA 2.018 58.377 56.400 -0.068 0.000 0.815 755 E CB -0.484 29.175 29.700 -0.069 0.000 0.755 755 E HN 0.640 nan 8.360 nan 0.000 0.451 756 I N 0.285 120.727 120.570 -0.213 0.000 2.163 756 I HA -0.285 3.886 4.170 0.001 0.000 0.243 756 I C 2.435 178.394 176.117 -0.263 0.000 1.085 756 I CA 1.350 62.482 61.300 -0.280 0.000 1.347 756 I CB -0.409 37.276 38.000 -0.526 0.000 1.044 756 I HN 0.182 nan 8.210 nan 0.000 0.408 757 I N 0.017 120.370 120.570 -0.361 0.000 2.315 757 I HA -0.220 3.950 4.170 0.001 0.000 0.248 757 I C 2.562 178.479 176.117 -0.334 0.000 1.117 757 I CA 1.296 62.304 61.300 -0.486 0.000 1.404 757 I CB -0.666 36.748 38.000 -0.977 0.000 1.071 757 I HN 0.228 nan 8.210 nan 0.000 0.419 758 T N 0.809 115.284 114.554 -0.132 0.000 2.746 758 T HA -0.173 4.178 4.350 0.001 0.000 0.267 758 T C 1.801 176.512 174.700 0.018 0.000 1.039 758 T CA 1.765 63.919 62.100 0.090 0.000 1.142 758 T CB -0.334 68.596 68.868 0.104 0.000 0.866 758 T HN 0.437 nan 8.240 nan 0.000 0.444 759 N N 0.267 118.936 118.700 -0.052 0.000 2.124 759 N HA -0.085 4.656 4.740 0.001 0.000 0.189 759 N C 1.807 177.269 175.510 -0.080 0.000 1.050 759 N CA 0.978 54.003 53.050 -0.043 0.000 0.848 759 N CB -0.393 38.070 38.487 -0.041 0.000 1.027 759 N HN 0.142 nan 8.380 nan 0.000 0.435 760 Q N 1.259 120.987 119.800 -0.119 0.000 1.329 760 Q HA -0.146 4.194 4.340 0.001 0.000 0.638 760 Q C 2.355 178.133 176.000 -0.370 0.000 0.971 760 Q CA 1.656 57.368 55.803 -0.151 0.000 0.871 760 Q CB -1.113 27.574 28.738 -0.085 0.000 0.929 760 Q HN 0.542 nan 8.270 nan 0.000 0.333 761 I N 1.166 121.281 120.570 -0.759 0.000 2.242 761 I HA -0.384 3.787 4.170 0.001 0.000 0.242 761 I C -0.620 175.158 176.117 -0.565 0.000 0.998 761 I CA 2.184 62.752 61.300 -1.220 0.000 1.283 761 I CB -2.182 34.803 38.000 -1.692 0.000 0.985 761 I HN 0.342 nan 8.210 nan 0.000 0.415 762 P HA -0.227 nan 4.420 nan 0.000 0.214 762 P C 1.445 178.801 177.300 0.094 0.000 1.163 762 P CA 2.098 65.250 63.100 0.087 0.000 0.889 762 P CB -0.105 31.674 31.700 0.131 0.000 0.790 763 K N -0.075 120.358 120.400 0.054 0.000 1.973 763 K HA -0.196 4.125 4.320 0.001 0.000 0.210 763 K C 2.453 179.165 176.600 0.188 0.000 1.045 763 K CA 1.662 58.006 56.287 0.096 0.000 0.937 763 K CB -2.011 30.528 32.500 0.065 0.000 0.721 763 K HN 0.236 nan 8.250 nan 0.000 0.438 764 Y N 1.605 121.912 120.300 0.013 0.000 2.405 764 Y HA -0.199 4.352 4.550 0.001 0.000 0.282 764 Y C 1.394 177.301 175.900 0.012 0.000 1.182 764 Y CA 0.767 58.871 58.100 0.008 0.000 1.312 764 Y CB -0.341 38.139 38.460 0.035 0.000 0.971 764 Y HN 0.067 nan 8.280 nan 0.000 0.560 765 S N 0.935 117.006 115.700 0.618 0.000 2.500 765 S HA -0.122 4.348 4.470 0.001 0.000 0.239 765 S C 0.425 175.111 174.600 0.143 0.000 0.989 765 S CA 1.033 59.455 58.200 0.370 0.000 0.951 765 S CB -0.310 63.083 63.200 0.321 0.000 0.759 765 S HN 0.550 nan 8.310 nan 0.000 0.523 766 N N 0.639 119.405 118.700 0.110 0.000 2.453 766 N HA 0.300 5.041 4.740 0.001 0.000 0.270 766 N C 0.943 176.456 175.510 0.005 0.000 1.195 766 N CA 0.313 53.392 53.050 0.049 0.000 0.902 766 N CB 0.251 38.770 38.487 0.052 0.000 1.186 766 N HN 0.260 nan 8.380 nan 0.000 0.510 767 G N 1.411 110.190 108.800 -0.035 0.000 2.243 767 G HA2 -0.427 3.534 3.960 0.001 0.000 0.276 767 G HA3 -0.427 3.534 3.960 0.001 0.000 0.276 767 G C 1.019 175.875 174.900 -0.074 0.000 0.997 767 G CA 0.965 46.015 45.100 -0.084 0.000 0.693 767 G HN 0.633 nan 8.290 nan 0.000 0.529 768 N N -0.651 118.027 118.700 -0.036 0.000 2.635 768 N HA -0.007 4.733 4.740 0.001 0.000 0.191 768 N C 0.549 176.022 175.510 -0.061 0.000 1.155 768 N CA 0.630 53.660 53.050 -0.034 0.000 0.927 768 N CB 0.362 38.848 38.487 -0.003 0.000 0.976 768 N HN 0.415 nan 8.380 nan 0.000 0.448 769 I N 1.039 121.549 120.570 -0.100 0.000 2.392 769 I HA 0.131 4.302 4.170 0.001 0.000 0.295 769 I C 0.150 176.130 176.117 -0.228 0.000 0.985 769 I CA -0.804 60.395 61.300 -0.168 0.000 1.221 769 I CB 1.728 39.599 38.000 -0.215 0.000 1.366 769 I HN -0.112 nan 8.210 nan 0.000 0.467 770 K N 6.883 127.143 120.400 -0.234 0.000 2.464 770 K HA 0.340 4.660 4.320 0.001 0.000 0.252 770 K C -0.763 175.652 176.600 -0.309 0.000 1.000 770 K CA -0.592 55.555 56.287 -0.233 0.000 0.951 770 K CB 0.526 32.934 32.500 -0.154 0.000 1.183 770 K HN 0.431 nan 8.250 nan 0.000 0.445 771 K N 5.599 125.738 120.400 -0.436 0.000 2.237 771 K HA 0.117 4.438 4.320 0.001 0.000 0.283 771 K C 0.268 176.562 176.600 -0.510 0.000 1.080 771 K CA -0.141 55.745 56.287 -0.668 0.000 0.965 771 K CB 0.177 32.048 32.500 -1.048 0.000 1.098 771 K HN 0.480 nan 8.250 nan 0.000 0.434 772 L N 3.996 125.081 121.223 -0.229 0.000 2.573 772 L HA -0.049 4.291 4.340 0.001 0.000 0.290 772 L C 0.510 177.282 176.870 -0.163 0.000 1.247 772 L CA 0.767 55.524 54.840 -0.138 0.000 0.876 772 L CB -0.315 41.720 42.059 -0.041 0.000 1.123 772 L HN 0.503 nan 8.230 nan 0.000 0.505 773 L N 1.263 122.348 121.223 -0.230 0.000 2.257 773 L HA 0.399 4.740 4.340 0.001 0.000 0.257 773 L C -0.098 176.514 176.870 -0.431 0.000 1.033 773 L CA -0.498 54.210 54.840 -0.221 0.000 0.835 773 L CB 1.990 43.986 42.059 -0.105 0.000 1.398 773 L HN 0.411 nan 8.230 nan 0.000 0.429 774 F N -1.878 117.988 119.950 -0.141 0.000 2.531 774 F HA 0.233 4.761 4.527 0.001 0.000 0.273 774 F C 0.427 175.928 175.800 -0.498 0.000 0.960 774 F CA -0.056 57.736 58.000 -0.348 0.000 1.207 774 F CB 0.578 39.278 39.000 -0.500 0.000 1.012 774 F HN 0.251 nan 8.300 nan 0.000 0.738 775 H N 0.880 120.061 119.070 0.185 0.000 2.658 775 H HA 0.550 5.106 4.556 0.001 0.000 0.337 775 H C -0.817 174.552 175.328 0.069 0.000 1.009 775 H CA -0.549 55.562 56.048 0.105 0.000 1.231 775 H CB 1.522 31.312 29.762 0.047 0.000 1.508 775 H HN 0.063 nan 8.280 nan 0.000 0.517 776 Q N 0.000 119.893 119.800 0.154 0.000 2.315 776 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 776 Q CA 0.000 55.854 55.803 0.085 0.000 1.022 776 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481