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 2vdw_1_C DATA FIRST_RESID 545 DATA SEQUENCE DKFRLNPEVS YFTNKRTRGP LGILSNYVKT LLISMYCSKT FLDDSNKRKV DATA SEQUENCE LAIDFGNGAD LEKYFYGEIA LLVATDPDAD AIARGNERYN KLNSXXXXKY DATA SEQUENCE YKFDYIQETI RSDTFVSSVR EVFYFGKFNI IDWQFAIHYS FHPRHYATVM DATA SEQUENCE NNLSELTASG GKVLITTMDG DKLSKLTDKK TFIIHKNLPS SENYMSVEKI DATA SEQUENCE ADDRIVVYNP STMSTPMTEY IIKKNDIVRV FNEYGFVLVD NVDFATIIER DATA SEQUENCE SKKFINGAST MEDRPSTRNF FELNRGAIKC EGLDVEDLLS YYVVYVFSKR 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 545 D HA 0.000 nan 4.640 nan 0.000 0.175 545 D C 0.000 176.296 176.300 -0.007 0.000 2.045 545 D CA 0.000 54.025 54.000 0.041 0.000 0.868 545 D CB 0.000 40.822 40.800 0.037 0.000 0.688 546 K N -0.047 120.290 120.400 -0.104 0.000 2.365 546 K HA 0.129 4.448 4.320 -0.001 0.000 0.197 546 K C 0.677 177.010 176.600 -0.445 0.000 1.042 546 K CA 0.561 56.646 56.287 -0.337 0.000 0.987 546 K CB 0.380 32.555 32.500 -0.542 0.000 0.779 546 K HN 0.234 nan 8.250 nan 0.000 0.484 547 F N 1.303 121.310 119.950 0.094 0.000 2.639 547 F HA 0.201 4.727 4.527 -0.001 0.000 0.302 547 F C 0.733 176.624 175.800 0.152 0.000 1.097 547 F CA -0.857 57.209 58.000 0.110 0.000 1.294 547 F CB 0.138 39.205 39.000 0.112 0.000 1.027 547 F HN -0.166 nan 8.300 nan 0.000 0.550 548 R N 2.444 123.068 120.500 0.208 0.000 2.566 548 R HA 0.019 4.358 4.340 -0.001 0.000 0.273 548 R C -0.030 176.336 176.300 0.109 0.000 0.981 548 R CA 0.105 56.286 56.100 0.136 0.000 1.091 548 R CB 0.255 30.588 30.300 0.055 0.000 0.924 548 R HN 0.284 nan 8.270 nan 0.000 0.411 549 L N 3.887 125.168 121.223 0.098 0.000 2.453 549 L HA 0.039 4.378 4.340 -0.001 0.000 0.261 549 L C 0.604 177.473 176.870 -0.003 0.000 1.179 549 L CA -0.308 54.549 54.840 0.028 0.000 0.813 549 L CB 0.328 42.371 42.059 -0.025 0.000 1.110 549 L HN 0.900 nan 8.230 nan 0.000 0.466 550 N N -0.072 118.616 118.700 -0.021 0.000 2.708 550 N HA -0.109 4.631 4.740 -0.001 0.000 0.255 550 N C -2.370 173.114 175.510 -0.043 0.000 1.046 550 N CA 0.128 53.150 53.050 -0.046 0.000 0.715 550 N CB -1.435 37.003 38.487 -0.081 0.000 0.895 550 N HN 0.412 nan 8.380 nan 0.000 0.545 551 P HA 0.179 nan 4.420 nan 0.000 0.279 551 P C 0.316 177.597 177.300 -0.032 0.000 1.239 551 P CA 0.282 63.365 63.100 -0.028 0.000 0.789 551 P CB 0.587 32.271 31.700 -0.026 0.000 0.933 552 E N -1.611 118.573 120.200 -0.026 0.000 2.735 552 E HA -0.182 4.168 4.350 -0.001 0.000 0.261 552 E C -0.081 176.502 176.600 -0.027 0.000 1.137 552 E CA 0.345 56.731 56.400 -0.023 0.000 0.754 552 E CB -1.092 28.595 29.700 -0.022 0.000 1.352 552 E HN 0.218 nan 8.360 nan 0.000 0.430 553 V N 1.473 121.364 119.914 -0.037 0.000 2.394 553 V HA 0.311 4.430 4.120 -0.001 0.000 0.282 553 V C 0.158 176.231 176.094 -0.035 0.000 1.031 553 V CA 0.226 62.497 62.300 -0.048 0.000 0.881 553 V CB 1.781 33.555 31.823 -0.082 0.000 0.982 553 V HN 0.290 nan 8.190 nan 0.000 0.451 554 S N 5.781 121.471 115.700 -0.017 0.000 2.523 554 S HA 0.189 4.658 4.470 -0.001 0.000 0.275 554 S C 0.643 175.248 174.600 0.008 0.000 1.281 554 S CA -0.096 58.115 58.200 0.020 0.000 1.050 554 S CB 0.698 63.924 63.200 0.043 0.000 0.937 554 S HN 0.792 nan 8.310 nan 0.000 0.492 555 Y N 4.252 124.461 120.300 -0.152 0.000 2.163 555 Y HA 0.116 4.666 4.550 -0.001 0.000 0.288 555 Y C 0.256 175.945 175.900 -0.352 0.000 1.136 555 Y CA 1.177 59.063 58.100 -0.356 0.000 1.147 555 Y CB 0.037 38.104 38.460 -0.654 0.000 0.987 555 Y HN 0.721 nan 8.280 nan 0.000 0.509 556 F N -0.502 119.602 119.950 0.257 0.000 2.410 556 F HA 0.329 4.855 4.527 -0.001 0.000 0.324 556 F C 0.603 176.452 175.800 0.081 0.000 1.093 556 F CA -0.874 57.241 58.000 0.191 0.000 1.028 556 F CB 0.556 39.676 39.000 0.201 0.000 1.309 556 F HN -0.364 nan 8.300 nan 0.000 0.499 557 T N -0.138 114.600 114.554 0.307 0.000 2.928 557 T HA 0.157 4.506 4.350 -0.001 0.000 0.284 557 T C 0.638 175.418 174.700 0.133 0.000 1.008 557 T CA -0.826 61.371 62.100 0.162 0.000 1.057 557 T CB 0.816 69.746 68.868 0.103 0.000 1.018 557 T HN 0.362 nan 8.240 nan 0.000 0.493 558 N N 1.662 120.411 118.700 0.082 0.000 2.609 558 N HA -0.044 4.695 4.740 -0.001 0.000 0.190 558 N C 0.222 175.747 175.510 0.026 0.000 1.157 558 N CA 0.564 53.645 53.050 0.051 0.000 0.918 558 N CB 0.036 38.546 38.487 0.038 0.000 0.978 558 N HN 0.654 nan 8.380 nan 0.000 0.448 559 K N -0.380 120.035 120.400 0.024 0.000 2.832 559 K HA 0.356 4.676 4.320 -0.001 0.000 0.243 559 K C -0.943 175.654 176.600 -0.004 0.000 1.117 559 K CA -0.505 55.784 56.287 0.003 0.000 1.068 559 K CB 1.334 33.832 32.500 -0.003 0.000 1.286 559 K HN -0.213 nan 8.250 nan 0.000 0.553 560 R N 0.761 121.257 120.500 -0.007 0.000 2.428 560 R HA 0.438 4.778 4.340 -0.001 0.000 0.294 560 R C -0.707 175.584 176.300 -0.014 0.000 1.000 560 R CA -0.325 55.772 56.100 -0.006 0.000 0.960 560 R CB 1.856 32.154 30.300 -0.003 0.000 1.076 560 R HN 0.464 nan 8.270 nan 0.000 0.475 561 T N 2.848 117.393 114.554 -0.014 0.000 2.930 561 T HA 0.266 4.616 4.350 -0.001 0.000 0.313 561 T C 0.652 175.428 174.700 0.126 0.000 1.019 561 T CA -0.739 61.362 62.100 0.002 0.000 1.004 561 T CB 1.343 70.138 68.868 -0.121 0.000 0.987 561 T HN 0.507 nan 8.240 nan 0.000 0.456 562 R N 2.091 122.662 120.500 0.117 0.000 2.075 562 R HA 0.305 4.644 4.340 -0.001 0.000 0.232 562 R C 1.530 177.908 176.300 0.129 0.000 1.126 562 R CA 0.785 56.949 56.100 0.107 0.000 0.963 562 R CB -0.284 30.045 30.300 0.049 0.000 0.858 562 R HN 0.900 nan 8.270 nan 0.000 0.435 563 G N -0.024 108.859 108.800 0.139 0.000 2.804 563 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.230 563 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.230 563 G C -2.009 172.835 174.900 -0.093 0.000 1.386 563 G CA -0.375 44.705 45.100 -0.033 0.000 0.875 563 G HN 0.045 nan 8.290 nan 0.000 0.557 564 P HA -0.054 nan 4.420 nan 0.000 0.215 564 P C 2.335 179.585 177.300 -0.084 0.000 1.157 564 P CA 1.463 64.509 63.100 -0.090 0.000 0.868 564 P CB 0.008 31.656 31.700 -0.087 0.000 0.788 565 L N -0.278 120.870 121.223 -0.125 0.000 2.043 565 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 565 L C 2.193 179.014 176.870 -0.083 0.000 1.075 565 L CA 2.533 57.313 54.840 -0.099 0.000 0.752 565 L CB -1.489 40.493 42.059 -0.128 0.000 0.891 565 L HN -0.025 nan 8.230 nan 0.000 0.432 566 G N -0.908 107.845 108.800 -0.079 0.000 2.408 566 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.215 566 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.215 566 G C 1.594 176.500 174.900 0.010 0.000 1.156 566 G CA 0.778 45.849 45.100 -0.048 0.000 0.793 566 G HN 0.458 nan 8.290 nan 0.000 0.535 567 I N 0.338 120.914 120.570 0.010 0.000 2.226 567 I HA -0.108 4.061 4.170 -0.001 0.000 0.245 567 I C 2.610 178.766 176.117 0.064 0.000 1.100 567 I CA 0.785 62.103 61.300 0.030 0.000 1.374 567 I CB -0.074 37.917 38.000 -0.014 0.000 1.057 567 I HN 0.122 nan 8.210 nan 0.000 0.413 568 L N -0.696 120.557 121.223 0.050 0.000 2.095 568 L HA -0.116 4.223 4.340 -0.001 0.000 0.204 568 L C 2.673 179.673 176.870 0.216 0.000 1.080 568 L CA 0.785 55.689 54.840 0.106 0.000 0.759 568 L CB -0.508 41.586 42.059 0.058 0.000 0.914 568 L HN 0.135 nan 8.230 nan 0.000 0.439 569 S N 0.228 116.039 115.700 0.186 0.000 2.365 569 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 569 S C 1.692 176.460 174.600 0.280 0.000 1.039 569 S CA 1.462 59.838 58.200 0.293 0.000 1.033 569 S CB -0.359 62.871 63.200 0.050 0.000 0.887 569 S HN 0.445 nan 8.310 nan 0.000 0.447 570 N N -0.235 118.588 118.700 0.205 0.000 2.453 570 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 570 N C 1.353 177.042 175.510 0.299 0.000 1.041 570 N CA 0.548 53.737 53.050 0.232 0.000 0.900 570 N CB -0.143 38.471 38.487 0.211 0.000 0.961 570 N HN 0.493 nan 8.380 nan 0.000 0.443 571 Y N 1.710 122.110 120.300 0.165 0.000 2.130 571 Y HA -0.137 4.412 4.550 -0.001 0.000 0.287 571 Y C 2.358 178.322 175.900 0.107 0.000 1.124 571 Y CA 1.122 59.330 58.100 0.181 0.000 1.118 571 Y CB -0.509 37.979 38.460 0.047 0.000 0.994 571 Y HN -0.256 nan 8.280 nan 0.000 0.497 572 V N 1.208 121.180 119.914 0.096 0.000 2.282 572 V HA -0.391 3.728 4.120 -0.001 0.000 0.249 572 V C 2.315 178.313 176.094 -0.159 0.000 1.057 572 V CA 2.470 64.655 62.300 -0.192 0.000 1.032 572 V CB -0.618 30.806 31.823 -0.666 0.000 0.645 572 V HN 0.386 nan 8.190 nan 0.000 0.447 573 K N -0.642 119.758 120.400 -0.000 0.000 2.147 573 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 573 K C 2.157 178.742 176.600 -0.024 0.000 1.049 573 K CA 1.839 58.154 56.287 0.047 0.000 0.936 573 K CB -0.381 32.229 32.500 0.183 0.000 0.722 573 K HN 0.508 nan 8.250 nan 0.000 0.446 574 T N 1.826 116.355 114.554 -0.041 0.000 2.857 574 T HA -0.019 4.331 4.350 -0.001 0.000 0.266 574 T C 1.871 176.471 174.700 -0.165 0.000 1.048 574 T CA 0.710 62.747 62.100 -0.105 0.000 1.139 574 T CB -0.020 68.800 68.868 -0.081 0.000 0.874 574 T HN 0.103 nan 8.240 nan 0.000 0.455 575 L N 0.316 121.400 121.223 -0.231 0.000 2.027 575 L HA -0.027 4.312 4.340 -0.001 0.000 0.206 575 L C 2.460 179.245 176.870 -0.141 0.000 1.074 575 L CA 0.813 55.515 54.840 -0.231 0.000 0.745 575 L CB -0.590 41.292 42.059 -0.295 0.000 0.898 575 L HN 0.219 nan 8.230 nan 0.000 0.433 576 L N 0.140 121.309 121.223 -0.089 0.000 2.013 576 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 576 L C 2.281 179.213 176.870 0.103 0.000 1.073 576 L CA 1.922 56.791 54.840 0.049 0.000 0.753 576 L CB -0.289 41.789 42.059 0.032 0.000 0.890 576 L HN 0.100 nan 8.230 nan 0.000 0.432 577 I N -1.858 118.703 120.570 -0.015 0.000 2.235 577 I HA -0.226 3.943 4.170 -0.001 0.000 0.241 577 I C 2.342 178.432 176.117 -0.045 0.000 1.085 577 I CA 1.057 62.322 61.300 -0.059 0.000 1.378 577 I CB -0.403 37.418 38.000 -0.299 0.000 1.076 577 I HN 0.162 nan 8.210 nan 0.000 0.415 578 S N 0.866 116.513 115.700 -0.089 0.000 2.372 578 S HA -0.306 4.163 4.470 -0.001 0.000 0.227 578 S C 1.915 176.475 174.600 -0.067 0.000 1.044 578 S CA 2.028 60.180 58.200 -0.080 0.000 1.050 578 S CB -0.438 62.693 63.200 -0.116 0.000 0.901 578 S HN 0.345 nan 8.310 nan 0.000 0.447 579 M N 0.538 120.070 119.600 -0.113 0.000 2.160 579 M HA 0.106 4.585 4.480 -0.001 0.000 0.264 579 M C 1.435 177.607 176.300 -0.213 0.000 1.073 579 M CA 1.467 56.638 55.300 -0.215 0.000 1.142 579 M CB -0.716 31.667 32.600 -0.361 0.000 1.358 579 M HN 0.310 nan 8.290 nan 0.000 0.422 580 Y N -1.633 118.669 120.300 0.002 0.000 2.529 580 Y HA -0.028 4.522 4.550 -0.001 0.000 0.290 580 Y C 1.960 177.892 175.900 0.053 0.000 1.177 580 Y CA 0.102 58.222 58.100 0.033 0.000 1.305 580 Y CB -0.083 38.401 38.460 0.040 0.000 1.047 580 Y HN 0.300 nan 8.280 nan 0.000 0.522 581 C N -1.226 118.164 119.300 0.149 0.000 2.926 581 C HA 0.154 4.614 4.460 -0.001 0.000 0.272 581 C C 1.295 176.335 174.990 0.084 0.000 1.249 581 C CA -0.356 58.736 59.018 0.123 0.000 1.691 581 C CB -0.796 27.009 27.740 0.108 0.000 1.983 581 C HN 0.228 nan 8.230 nan 0.000 0.615 582 S N 1.085 116.827 115.700 0.069 0.000 2.515 582 S HA 0.051 4.521 4.470 -0.001 0.000 0.285 582 S C 1.109 175.749 174.600 0.066 0.000 1.265 582 S CA 0.218 58.466 58.200 0.080 0.000 1.079 582 S CB 0.257 63.527 63.200 0.116 0.000 0.877 582 S HN 0.538 nan 8.310 nan 0.000 0.493 583 K N 2.915 123.342 120.400 0.045 0.000 2.288 583 K HA -0.028 4.291 4.320 -0.001 0.000 0.201 583 K C 1.523 178.095 176.600 -0.046 0.000 1.048 583 K CA 1.329 57.620 56.287 0.007 0.000 0.956 583 K CB 0.051 32.549 32.500 -0.003 0.000 0.746 583 K HN 0.542 nan 8.250 nan 0.000 0.461 584 T N -0.764 113.745 114.554 -0.074 0.000 3.038 584 T HA 0.132 4.482 4.350 -0.001 0.000 0.244 584 T C 0.881 175.278 174.700 -0.504 0.000 1.016 584 T CA 0.337 62.236 62.100 -0.336 0.000 1.098 584 T CB 0.147 68.711 68.868 -0.508 0.000 0.954 584 T HN 0.042 nan 8.240 nan 0.000 0.469 585 F N 0.013 119.943 119.950 -0.032 0.000 2.682 585 F HA 0.491 5.018 4.527 -0.000 0.000 0.308 585 F C 0.628 176.399 175.800 -0.049 0.000 1.093 585 F CA -0.448 57.526 58.000 -0.043 0.000 1.244 585 F CB 0.385 39.351 39.000 -0.057 0.000 1.052 585 F HN 0.040 nan 8.300 nan 0.000 0.573 586 L N 0.379 121.653 121.223 0.084 0.000 2.793 586 L HA 0.304 4.644 4.340 -0.001 0.000 0.188 586 L C 0.789 177.676 176.870 0.029 0.000 1.949 586 L CA 0.398 55.264 54.840 0.044 0.000 2.556 586 L CB 0.112 42.197 42.059 0.043 0.000 2.898 586 L HN 0.065 nan 8.230 nan 0.000 0.621 587 D N -1.164 119.260 120.400 0.041 0.000 2.670 587 D HA 0.199 4.838 4.640 -0.001 0.000 0.255 587 D C -0.946 175.373 176.300 0.032 0.000 1.286 587 D CA -0.102 53.917 54.000 0.032 0.000 0.830 587 D CB 0.088 40.914 40.800 0.043 0.000 1.065 587 D HN 0.275 nan 8.370 nan 0.000 0.486 588 D N -0.113 120.305 120.400 0.029 0.000 2.738 588 D HA 0.067 4.706 4.640 -0.001 0.000 0.218 588 D C 0.534 176.844 176.300 0.017 0.000 1.345 588 D CA -0.388 53.630 54.000 0.030 0.000 0.943 588 D CB 1.802 42.634 40.800 0.053 0.000 1.514 588 D HN -0.125 nan 8.370 nan 0.000 0.585 589 S N 2.518 118.219 115.700 0.003 0.000 2.593 589 S HA 0.103 4.572 4.470 -0.001 0.000 0.217 589 S C 0.646 175.250 174.600 0.006 0.000 0.966 589 S CA -0.305 57.891 58.200 -0.007 0.000 0.914 589 S CB -0.171 63.015 63.200 -0.023 0.000 0.776 589 S HN 0.371 nan 8.310 nan 0.000 0.523 590 N N 2.769 121.481 118.700 0.019 0.000 2.530 590 N HA 0.196 4.936 4.740 -0.001 0.000 0.273 590 N C -0.466 175.065 175.510 0.036 0.000 1.173 590 N CA 0.050 53.115 53.050 0.026 0.000 0.967 590 N CB 0.591 39.097 38.487 0.032 0.000 1.109 590 N HN 0.397 nan 8.380 nan 0.000 0.453 591 K N 1.804 122.225 120.400 0.035 0.000 2.489 591 K HA 0.019 4.338 4.320 -0.001 0.000 0.278 591 K C 0.210 176.843 176.600 0.055 0.000 1.000 591 K CA -0.014 56.299 56.287 0.043 0.000 1.012 591 K CB 0.538 33.063 32.500 0.043 0.000 0.903 591 K HN 0.166 nan 8.250 nan 0.000 0.485 592 R N 2.803 123.340 120.500 0.063 0.000 2.390 592 R HA 0.149 4.489 4.340 -0.001 0.000 0.291 592 R C -0.221 176.115 176.300 0.060 0.000 1.070 592 R CA -0.172 55.972 56.100 0.074 0.000 1.014 592 R CB 0.435 30.791 30.300 0.095 0.000 1.007 592 R HN 0.468 nan 8.270 nan 0.000 0.466 593 K N 2.016 122.463 120.400 0.077 0.000 2.281 593 K HA 0.328 4.648 4.320 -0.001 0.000 0.272 593 K C -0.544 176.153 176.600 0.162 0.000 1.048 593 K CA -0.530 55.806 56.287 0.083 0.000 0.898 593 K CB 1.564 34.102 32.500 0.064 0.000 1.128 593 K HN 0.184 nan 8.250 nan 0.000 0.460 594 V N 4.517 124.449 119.914 0.030 0.000 2.427 594 V HA 0.288 4.407 4.120 -0.001 0.000 0.286 594 V C -0.534 175.326 176.094 -0.391 0.000 1.034 594 V CA -0.995 61.208 62.300 -0.161 0.000 0.893 594 V CB 1.274 32.818 31.823 -0.466 0.000 0.982 594 V HN 0.534 nan 8.190 nan 0.000 0.452 595 L N 4.949 125.782 121.223 -0.651 0.000 2.313 595 L HA 0.876 5.215 4.340 -0.001 0.000 0.283 595 L C 0.088 176.607 176.870 -0.584 0.000 1.013 595 L CA -0.320 53.917 54.840 -1.005 0.000 0.816 595 L CB 1.269 42.403 42.059 -1.540 0.000 1.236 595 L HN 0.745 nan 8.230 nan 0.000 0.419 596 A N 6.271 128.762 122.820 -0.548 0.000 2.323 596 A HA 0.706 5.025 4.320 -0.001 0.000 0.305 596 A C -0.722 176.729 177.584 -0.222 0.000 1.275 596 A CA -0.428 51.393 52.037 -0.360 0.000 0.804 596 A CB 0.103 18.771 19.000 -0.554 0.000 1.152 596 A HN 0.645 nan 8.150 nan 0.000 0.487 597 I N 1.867 122.303 120.570 -0.224 0.000 2.519 597 I HA 0.226 4.395 4.170 -0.001 0.000 0.287 597 I C -0.094 176.025 176.117 0.003 0.000 1.047 597 I CA 0.193 61.320 61.300 -0.287 0.000 1.381 597 I CB 0.592 37.970 38.000 -1.037 0.000 1.417 597 I HN 0.665 nan 8.210 nan 0.000 0.540 598 D N 4.217 124.702 120.400 0.142 0.000 2.737 598 D HA -0.278 4.361 4.640 -0.001 0.000 0.238 598 D C 0.501 177.032 176.300 0.385 0.000 1.157 598 D CA 0.706 54.878 54.000 0.287 0.000 0.694 598 D CB -0.918 40.105 40.800 0.371 0.000 1.021 598 D HN 0.487 nan 8.370 nan 0.000 0.420 599 F N 0.308 120.395 119.950 0.227 0.000 2.780 599 F HA 0.234 4.760 4.527 -0.001 0.000 0.299 599 F C 1.832 177.807 175.800 0.291 0.000 1.146 599 F CA 1.314 59.433 58.000 0.199 0.000 1.428 599 F CB 0.133 39.127 39.000 -0.010 0.000 1.115 599 F HN 0.377 nan 8.300 nan 0.000 0.583 600 G N 1.296 110.310 108.800 0.356 0.000 2.591 600 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.298 600 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.298 600 G C 0.725 175.692 174.900 0.112 0.000 1.195 600 G CA 0.428 45.706 45.100 0.297 0.000 0.989 600 G HN 0.346 nan 8.290 nan 0.000 0.551 601 N N 2.861 121.437 118.700 -0.207 0.000 2.313 601 N HA 0.315 5.055 4.740 -0.001 0.000 0.207 601 N C 1.523 176.903 175.510 -0.216 0.000 1.141 601 N CA 1.498 54.415 53.050 -0.222 0.000 0.830 601 N CB 0.206 38.438 38.487 -0.425 0.000 1.008 601 N HN 1.996 nan 8.380 nan 0.000 0.481 602 G N 0.895 109.400 108.800 -0.493 0.000 2.221 602 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.265 602 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.265 602 G C 1.219 175.915 174.900 -0.341 0.000 1.041 602 G CA 0.454 45.168 45.100 -0.642 0.000 0.807 602 G HN 0.463 nan 8.290 nan 0.000 0.502 603 A N -0.122 122.508 122.820 -0.317 0.000 1.927 603 A HA -0.075 4.244 4.320 -0.001 0.000 0.220 603 A C 1.865 179.457 177.584 0.014 0.000 1.185 603 A CA 2.394 54.365 52.037 -0.110 0.000 0.639 603 A CB -0.223 18.738 19.000 -0.065 0.000 0.820 603 A HN 0.426 nan 8.150 nan 0.000 0.451 604 D N -0.763 119.678 120.400 0.069 0.000 2.342 604 D HA 0.213 4.852 4.640 -0.001 0.000 0.221 604 D C 1.515 178.092 176.300 0.463 0.000 1.101 604 D CA -0.117 54.053 54.000 0.283 0.000 0.837 604 D CB -0.039 41.022 40.800 0.434 0.000 0.938 604 D HN 0.431 nan 8.370 nan 0.000 0.508 605 L N 0.409 121.878 121.223 0.410 0.000 2.013 605 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 605 L C 2.363 179.547 176.870 0.524 0.000 1.073 605 L CA 1.432 56.584 54.840 0.520 0.000 0.753 605 L CB -0.142 42.075 42.059 0.263 0.000 0.890 605 L HN 0.083 nan 8.230 nan 0.000 0.432 606 E N -0.022 120.377 120.200 0.331 0.000 2.107 606 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 606 E C 2.151 178.908 176.600 0.263 0.000 0.982 606 E CA 0.863 57.428 56.400 0.275 0.000 0.809 606 E CB 0.202 30.035 29.700 0.223 0.000 0.756 606 E HN 0.409 nan 8.360 nan 0.000 0.459 607 K N -0.287 120.244 120.400 0.218 0.000 2.032 607 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 607 K C 1.979 178.602 176.600 0.040 0.000 1.048 607 K CA 1.680 58.021 56.287 0.090 0.000 0.927 607 K CB -0.313 32.133 32.500 -0.091 0.000 0.712 607 K HN 0.225 nan 8.250 nan 0.000 0.441 608 Y N -0.443 119.983 120.300 0.210 0.000 2.333 608 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 608 Y C 2.117 178.119 175.900 0.170 0.000 1.144 608 Y CA 0.902 59.079 58.100 0.128 0.000 1.228 608 Y CB -0.145 38.310 38.460 -0.007 0.000 0.985 608 Y HN 0.048 nan 8.280 nan 0.000 0.542 609 F N -0.546 119.515 119.950 0.184 0.000 2.113 609 F HA -0.260 4.267 4.527 -0.001 0.000 0.297 609 F C 1.685 177.320 175.800 -0.274 0.000 1.103 609 F CA 1.494 59.373 58.000 -0.202 0.000 1.248 609 F CB -0.885 37.615 39.000 -0.834 0.000 0.999 609 F HN 0.035 nan 8.300 nan 0.000 0.475 610 Y N -0.290 119.952 120.300 -0.096 0.000 2.497 610 Y HA 0.010 4.560 4.550 -0.001 0.000 0.292 610 Y C 2.537 178.335 175.900 -0.171 0.000 1.137 610 Y CA 0.562 58.538 58.100 -0.207 0.000 1.285 610 Y CB -0.837 37.549 38.460 -0.122 0.000 0.991 610 Y HN 0.151 nan 8.280 nan 0.000 0.556 611 G N -0.294 108.511 108.800 0.008 0.000 2.848 611 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.208 611 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.208 611 G C 0.229 175.123 174.900 -0.011 0.000 1.152 611 G CA 0.146 45.251 45.100 0.008 0.000 0.789 611 G HN 0.489 nan 8.290 nan 0.000 0.531 612 E N -0.240 119.899 120.200 -0.101 0.000 2.320 612 E HA -0.219 4.130 4.350 -0.001 0.000 0.234 612 E C 0.574 177.163 176.600 -0.018 0.000 1.183 612 E CA 0.376 56.697 56.400 -0.132 0.000 0.713 612 E CB -1.960 27.669 29.700 -0.119 0.000 1.226 612 E HN 0.797 nan 8.360 nan 0.000 0.382 613 I N -3.353 117.240 120.570 0.038 0.000 2.886 613 I HA 0.445 4.614 4.170 -0.001 0.000 0.299 613 I C 1.409 177.570 176.117 0.072 0.000 1.044 613 I CA 0.009 61.334 61.300 0.042 0.000 1.310 613 I CB 1.182 39.171 38.000 -0.018 0.000 1.441 613 I HN 0.001 nan 8.210 nan 0.000 0.578 614 A N 4.701 127.558 122.820 0.062 0.000 1.855 614 A HA 0.252 4.572 4.320 -0.001 0.000 0.213 614 A C 0.745 178.412 177.584 0.139 0.000 1.195 614 A CA 1.547 53.642 52.037 0.097 0.000 0.610 614 A CB -0.497 18.551 19.000 0.080 0.000 0.837 614 A HN 0.810 nan 8.150 nan 0.000 0.444 615 L N -4.697 116.574 121.223 0.080 0.000 2.630 615 L HA 0.916 5.255 4.340 -0.001 0.000 0.258 615 L C -1.110 175.707 176.870 -0.088 0.000 1.072 615 L CA -1.024 53.876 54.840 0.099 0.000 0.885 615 L CB 1.797 43.950 42.059 0.155 0.000 1.502 615 L HN 0.128 nan 8.230 nan 0.000 0.406 616 L N 0.505 121.695 121.223 -0.055 0.000 2.493 616 L HA 0.862 5.202 4.340 -0.001 0.000 0.265 616 L C -1.706 175.070 176.870 -0.156 0.000 0.954 616 L CA -0.352 54.349 54.840 -0.232 0.000 0.844 616 L CB 2.364 44.168 42.059 -0.425 0.000 1.302 616 L HN 0.522 nan 8.230 nan 0.000 0.405 617 V N 4.457 124.182 119.914 -0.316 0.000 2.444 617 V HA 0.926 5.045 4.120 -0.001 0.000 0.294 617 V C 0.142 175.927 176.094 -0.515 0.000 1.022 617 V CA -0.040 62.040 62.300 -0.366 0.000 0.850 617 V CB 1.339 32.983 31.823 -0.298 0.000 0.992 617 V HN 1.009 nan 8.190 nan 0.000 0.426 618 A N 3.718 126.220 122.820 -0.530 0.000 2.322 618 A HA 0.967 5.287 4.320 -0.001 0.000 0.327 618 A C -0.191 177.301 177.584 -0.153 0.000 1.134 618 A CA -0.565 51.111 52.037 -0.601 0.000 0.831 618 A CB 1.875 20.196 19.000 -1.133 0.000 1.288 618 A HN 0.679 nan 8.150 nan 0.000 0.472 619 T N 0.842 115.450 114.554 0.089 0.000 2.993 619 T HA 0.563 4.912 4.350 -0.001 0.000 0.312 619 T C -1.981 172.980 174.700 0.435 0.000 1.115 619 T CA -0.401 61.871 62.100 0.286 0.000 1.027 619 T CB 1.300 70.257 68.868 0.149 0.000 1.116 619 T HN 0.740 nan 8.240 nan 0.000 0.464 620 D N 2.429 123.036 120.400 0.344 0.000 2.769 620 D HA 0.230 4.870 4.640 -0.001 0.000 0.219 620 D C -2.186 174.177 176.300 0.106 0.000 1.245 620 D CA -1.454 52.686 54.000 0.233 0.000 0.801 620 D CB 2.916 43.892 40.800 0.292 0.000 1.598 620 D HN 0.158 nan 8.370 nan 0.000 0.485 621 P HA 0.009 nan 4.420 nan 0.000 0.234 621 P C 0.010 177.322 177.300 0.020 0.000 1.167 621 P CA 0.530 63.655 63.100 0.042 0.000 0.763 621 P CB 0.347 32.068 31.700 0.035 0.000 0.835 622 D N -0.035 120.382 120.400 0.027 0.000 2.443 622 D HA 0.376 5.016 4.640 -0.001 0.000 0.221 622 D C 1.298 177.600 176.300 0.005 0.000 1.097 622 D CA -0.566 53.454 54.000 0.034 0.000 0.865 622 D CB 0.906 41.756 40.800 0.082 0.000 1.034 622 D HN -0.153 nan 8.370 nan 0.000 0.511 623 A N 4.094 126.906 122.820 -0.013 0.000 1.986 623 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 623 A C 1.744 179.315 177.584 -0.021 0.000 1.171 623 A CA 1.464 53.477 52.037 -0.041 0.000 0.640 623 A CB -0.250 18.734 19.000 -0.028 0.000 0.811 623 A HN 0.674 nan 8.150 nan 0.000 0.451 624 D N 0.188 120.607 120.400 0.031 0.000 2.092 624 D HA -0.148 4.491 4.640 -0.001 0.000 0.193 624 D C 2.279 178.623 176.300 0.074 0.000 0.994 624 D CA 1.656 55.694 54.000 0.062 0.000 0.828 624 D CB -0.342 40.524 40.800 0.110 0.000 0.963 624 D HN 0.475 nan 8.370 nan 0.000 0.450 625 A N 1.081 123.979 122.820 0.129 0.000 1.940 625 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 625 A C 2.339 179.937 177.584 0.024 0.000 1.176 625 A CA 0.929 53.058 52.037 0.154 0.000 0.631 625 A CB -0.764 18.432 19.000 0.328 0.000 0.814 625 A HN 0.175 nan 8.150 nan 0.000 0.446 626 I N -0.323 120.137 120.570 -0.183 0.000 2.286 626 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 626 I C 2.867 178.903 176.117 -0.134 0.000 1.115 626 I CA 1.112 62.111 61.300 -0.502 0.000 1.392 626 I CB -0.203 37.468 38.000 -0.549 0.000 1.065 626 I HN 0.352 nan 8.210 nan 0.000 0.418 627 A N 0.427 123.222 122.820 -0.041 0.000 1.929 627 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 627 A C 2.395 180.016 177.584 0.062 0.000 1.176 627 A CA 1.050 53.098 52.037 0.019 0.000 0.628 627 A CB -0.388 18.620 19.000 0.012 0.000 0.816 627 A HN 0.271 nan 8.150 nan 0.000 0.444 628 R N -0.852 119.684 120.500 0.061 0.000 2.115 628 R HA -0.059 4.281 4.340 -0.001 0.000 0.226 628 R C 2.263 178.623 176.300 0.099 0.000 1.100 628 R CA 0.928 57.059 56.100 0.052 0.000 0.980 628 R CB -0.354 29.949 30.300 0.006 0.000 0.875 628 R HN 0.527 nan 8.270 nan 0.000 0.445 629 G N 0.779 109.703 108.800 0.206 0.000 2.408 629 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.215 629 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.215 629 G C 1.206 176.353 174.900 0.411 0.000 1.156 629 G CA 0.232 45.551 45.100 0.365 0.000 0.793 629 G HN 0.201 nan 8.290 nan 0.000 0.535 630 N N 0.828 119.753 118.700 0.375 0.000 2.080 630 N HA -0.056 4.684 4.740 -0.001 0.000 0.189 630 N C 2.106 177.748 175.510 0.220 0.000 1.036 630 N CA 1.034 54.290 53.050 0.344 0.000 0.846 630 N CB -0.369 38.253 38.487 0.225 0.000 1.015 630 N HN 0.423 nan 8.380 nan 0.000 0.423 631 E N 0.580 120.859 120.200 0.132 0.000 2.097 631 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 631 E C 2.093 178.715 176.600 0.036 0.000 1.000 631 E CA 1.036 57.477 56.400 0.068 0.000 0.804 631 E CB 0.027 29.751 29.700 0.039 0.000 0.740 631 E HN 0.234 nan 8.360 nan 0.000 0.454 632 R N -0.592 119.934 120.500 0.042 0.000 2.073 632 R HA -0.160 4.180 4.340 -0.001 0.000 0.229 632 R C 2.264 178.506 176.300 -0.097 0.000 1.120 632 R CA 1.264 57.348 56.100 -0.027 0.000 0.967 632 R CB -0.277 30.012 30.300 -0.018 0.000 0.862 632 R HN 0.247 nan 8.270 nan 0.000 0.436 633 Y N 1.613 121.811 120.300 -0.169 0.000 2.165 633 Y HA -0.245 4.304 4.550 -0.001 0.000 0.286 633 Y C 1.686 177.392 175.900 -0.323 0.000 1.155 633 Y CA 1.972 59.865 58.100 -0.344 0.000 1.164 633 Y CB -0.145 38.137 38.460 -0.297 0.000 0.978 633 Y HN 0.163 nan 8.280 nan 0.000 0.513 634 N N 0.535 119.235 118.700 0.001 0.000 2.309 634 N HA -0.154 4.585 4.740 -0.001 0.000 0.182 634 N C 1.706 177.104 175.510 -0.187 0.000 1.018 634 N CA 1.402 54.411 53.050 -0.069 0.000 0.876 634 N CB -0.312 38.201 38.487 0.044 0.000 0.972 634 N HN 0.353 nan 8.380 nan 0.000 0.434 635 K N 1.373 121.660 120.400 -0.187 0.000 2.007 635 K HA 0.083 4.402 4.320 -0.001 0.000 0.206 635 K C 1.917 178.341 176.600 -0.292 0.000 1.047 635 K CA 0.781 56.956 56.287 -0.186 0.000 0.937 635 K CB -0.316 32.106 32.500 -0.129 0.000 0.718 635 K HN 0.045 nan 8.250 nan 0.000 0.438 636 L N 0.734 121.685 121.223 -0.453 0.000 2.141 636 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 636 L C 1.142 177.539 176.870 -0.789 0.000 1.094 636 L CA 0.659 55.116 54.840 -0.638 0.000 0.763 636 L CB -0.466 41.036 42.059 -0.929 0.000 0.908 636 L HN 0.226 nan 8.230 nan 0.000 0.437 637 N N 0.461 118.637 118.700 -0.873 0.000 3.259 637 N HA 0.080 4.819 4.740 -0.001 0.000 0.308 637 N C -0.938 174.378 175.510 -0.323 0.000 1.334 637 N CA 0.038 52.680 53.050 -0.680 0.000 1.202 637 N CB 0.046 38.023 38.487 -0.850 0.000 1.485 637 N HN 0.093 nan 8.380 nan 0.000 0.549 644 Y N 0.503 120.709 120.300 -0.157 0.000 2.374 644 Y HA 0.233 4.783 4.550 -0.001 0.000 0.322 644 Y C 0.540 176.440 175.900 0.001 0.000 1.275 644 Y CA -0.264 57.697 58.100 -0.232 0.000 1.307 644 Y CB 0.429 38.446 38.460 -0.739 0.000 1.282 644 Y HN 0.437 nan 8.280 nan 0.000 0.509 645 Y N -0.399 120.123 120.300 0.370 0.000 2.546 645 Y HA 0.090 4.639 4.550 -0.001 0.000 0.351 645 Y C 0.411 176.531 175.900 0.368 0.000 1.266 645 Y CA -1.533 56.748 58.100 0.302 0.000 1.487 645 Y CB 0.056 38.659 38.460 0.239 0.000 1.365 645 Y HN 0.465 nan 8.280 nan 0.000 0.642 646 K N 1.516 122.195 120.400 0.465 0.000 2.451 646 K HA 0.191 4.511 4.320 -0.001 0.000 0.280 646 K C -1.748 175.100 176.600 0.414 0.000 1.020 646 K CA -0.101 56.386 56.287 0.334 0.000 1.008 646 K CB 0.011 32.625 32.500 0.191 0.000 0.917 646 K HN 0.653 nan 8.250 nan 0.000 0.478 647 F N 4.305 124.257 119.950 0.004 0.000 2.539 647 F HA 0.409 4.936 4.527 -0.001 0.000 0.318 647 F C -1.307 174.368 175.800 -0.209 0.000 1.135 647 F CA -0.938 56.958 58.000 -0.174 0.000 0.915 647 F CB 1.514 40.080 39.000 -0.724 0.000 1.176 647 F HN 0.567 nan 8.300 nan 0.000 0.440 648 D N 5.017 124.939 120.400 -0.796 0.000 2.819 648 D HA 0.236 4.875 4.640 -0.001 0.000 0.232 648 D C -1.730 174.091 176.300 -0.798 0.000 1.160 648 D CA -0.129 53.465 54.000 -0.677 0.000 0.858 648 D CB 2.720 43.336 40.800 -0.308 0.000 1.610 648 D HN 0.663 nan 8.370 nan 0.000 0.481 649 Y N 2.322 122.220 120.300 -0.670 0.000 2.331 649 Y HA 0.419 4.968 4.550 -0.001 0.000 0.326 649 Y C -0.628 175.141 175.900 -0.220 0.000 1.020 649 Y CA -0.869 56.977 58.100 -0.424 0.000 1.136 649 Y CB 1.226 39.493 38.460 -0.321 0.000 1.157 649 Y HN 0.361 nan 8.280 nan 0.000 0.444 650 I N 2.178 122.832 120.570 0.140 0.000 2.785 650 I HA 0.517 4.686 4.170 -0.001 0.000 0.302 650 I C -1.280 174.836 176.117 -0.001 0.000 1.069 650 I CA -1.204 60.090 61.300 -0.010 0.000 1.045 650 I CB 2.291 40.250 38.000 -0.068 0.000 1.236 650 I HN 0.566 nan 8.210 nan 0.000 0.429 651 Q N 3.036 122.812 119.800 -0.041 0.000 2.322 651 Q HA 0.496 4.835 4.340 -0.001 0.000 0.256 651 Q C -1.040 174.968 176.000 0.013 0.000 0.960 651 Q CA 0.098 55.887 55.803 -0.024 0.000 0.934 651 Q CB 0.862 29.574 28.738 -0.043 0.000 1.200 651 Q HN 0.716 nan 8.270 nan 0.000 0.435 652 E N 1.662 121.901 120.200 0.064 0.000 2.381 652 E HA 0.296 4.645 4.350 -0.001 0.000 0.281 652 E C -1.832 174.887 176.600 0.198 0.000 1.151 652 E CA -0.398 56.075 56.400 0.122 0.000 0.904 652 E CB 1.478 31.226 29.700 0.080 0.000 1.234 652 E HN 0.533 nan 8.360 nan 0.000 0.427 653 T N 3.545 118.228 114.554 0.214 0.000 2.863 653 T HA 0.353 4.703 4.350 -0.001 0.000 0.285 653 T C 0.896 175.550 174.700 -0.076 0.000 1.009 653 T CA -0.734 61.426 62.100 0.100 0.000 0.989 653 T CB 1.072 69.957 68.868 0.028 0.000 1.004 653 T HN 0.508 nan 8.240 nan 0.000 0.455 654 I N 1.496 121.732 120.570 -0.556 0.000 2.657 654 I HA -0.093 4.076 4.170 -0.001 0.000 0.261 654 I C 2.226 178.064 176.117 -0.465 0.000 1.212 654 I CA 1.224 61.850 61.300 -1.125 0.000 1.453 654 I CB -0.545 36.827 38.000 -1.046 0.000 1.092 654 I HN 0.629 nan 8.210 nan 0.000 0.452 655 R N -0.253 120.119 120.500 -0.214 0.000 2.115 655 R HA -0.042 4.297 4.340 -0.001 0.000 0.226 655 R C 1.322 177.611 176.300 -0.018 0.000 1.100 655 R CA 0.345 56.371 56.100 -0.124 0.000 0.980 655 R CB -0.090 30.083 30.300 -0.212 0.000 0.875 655 R HN 0.174 nan 8.270 nan 0.000 0.445 656 S N 0.105 115.814 115.700 0.014 0.000 2.592 656 S HA -0.017 4.453 4.470 -0.001 0.000 0.271 656 S C 0.422 175.083 174.600 0.101 0.000 1.326 656 S CA -0.611 57.639 58.200 0.083 0.000 1.024 656 S CB 1.051 64.318 63.200 0.112 0.000 0.921 656 S HN 0.062 nan 8.310 nan 0.000 0.527 657 D N 1.088 121.548 120.400 0.101 0.000 2.317 657 D HA 0.006 4.645 4.640 -0.001 0.000 0.211 657 D C 1.917 178.285 176.300 0.113 0.000 0.966 657 D CA 1.287 55.347 54.000 0.099 0.000 0.876 657 D CB -0.138 40.711 40.800 0.082 0.000 0.927 657 D HN 0.746 nan 8.370 nan 0.000 0.519 658 T N -2.274 112.349 114.554 0.115 0.000 3.113 658 T HA -0.060 4.289 4.350 -0.001 0.000 0.256 658 T C 1.812 176.584 174.700 0.119 0.000 1.131 658 T CA -0.150 62.008 62.100 0.095 0.000 1.074 658 T CB -0.469 68.439 68.868 0.066 0.000 0.944 658 T HN -0.042 nan 8.240 nan 0.000 0.516 659 F N 2.688 122.639 119.950 0.002 0.000 2.032 659 F HA -0.200 4.326 4.527 -0.001 0.000 0.297 659 F C 2.322 178.122 175.800 0.000 0.000 1.125 659 F CA 1.639 59.630 58.000 -0.016 0.000 1.202 659 F CB -0.821 38.155 39.000 -0.041 0.000 0.958 659 F HN 0.031 nan 8.300 nan 0.000 0.491 660 V N -0.738 119.260 119.914 0.140 0.000 2.324 660 V HA -0.358 3.762 4.120 -0.001 0.000 0.250 660 V C 2.505 178.596 176.094 -0.006 0.000 1.060 660 V CA 2.171 64.508 62.300 0.062 0.000 1.042 660 V CB -1.143 30.760 31.823 0.132 0.000 0.650 660 V HN 0.385 nan 8.190 nan 0.000 0.450 661 S N -0.272 115.433 115.700 0.009 0.000 2.382 661 S HA -0.182 4.288 4.470 -0.001 0.000 0.228 661 S C 2.228 176.805 174.600 -0.038 0.000 1.027 661 S CA 1.748 59.947 58.200 -0.002 0.000 0.991 661 S CB -0.248 62.959 63.200 0.011 0.000 0.823 661 S HN 0.640 nan 8.310 nan 0.000 0.469 662 S N 0.886 116.533 115.700 -0.088 0.000 2.387 662 S HA -0.015 4.454 4.470 -0.001 0.000 0.226 662 S C 1.942 176.447 174.600 -0.158 0.000 1.026 662 S CA 0.758 58.887 58.200 -0.118 0.000 0.972 662 S CB -0.218 62.898 63.200 -0.139 0.000 0.814 662 S HN 0.342 nan 8.310 nan 0.000 0.477 663 V N 1.952 121.715 119.914 -0.253 0.000 2.594 663 V HA -0.077 4.043 4.120 -0.001 0.000 0.253 663 V C 2.386 178.499 176.094 0.031 0.000 1.069 663 V CA 1.339 63.527 62.300 -0.186 0.000 1.082 663 V CB -0.545 31.116 31.823 -0.270 0.000 0.680 663 V HN 0.329 nan 8.190 nan 0.000 0.469 664 R N -0.073 120.449 120.500 0.038 0.000 2.240 664 R HA -0.009 4.331 4.340 -0.001 0.000 0.203 664 R C 2.027 178.385 176.300 0.098 0.000 1.011 664 R CA 0.493 56.646 56.100 0.089 0.000 1.007 664 R CB -0.115 30.215 30.300 0.050 0.000 0.911 664 R HN 0.611 nan 8.270 nan 0.000 0.468 665 E N 0.247 120.482 120.200 0.058 0.000 2.274 665 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 665 E C 1.817 178.516 176.600 0.164 0.000 0.996 665 E CA 1.176 57.629 56.400 0.088 0.000 0.840 665 E CB 0.309 30.021 29.700 0.020 0.000 0.772 665 E HN 0.207 nan 8.360 nan 0.000 0.491 666 V N -2.374 117.588 119.914 0.079 0.000 3.048 666 V HA 0.173 4.292 4.120 -0.001 0.000 0.241 666 V C 0.393 176.425 176.094 -0.104 0.000 1.129 666 V CA 0.034 62.318 62.300 -0.026 0.000 1.128 666 V CB 0.014 31.805 31.823 -0.053 0.000 0.849 666 V HN 0.032 nan 8.190 nan 0.000 0.475 667 F N 1.076 120.951 119.950 -0.127 0.000 2.311 667 F HA 0.643 5.169 4.527 -0.001 0.000 0.371 667 F C 0.808 176.549 175.800 -0.098 0.000 1.083 667 F CA -1.647 56.260 58.000 -0.155 0.000 1.113 667 F CB 1.113 40.112 39.000 -0.002 0.000 1.349 667 F HN -0.038 nan 8.300 nan 0.000 0.470 668 Y N 4.457 124.440 120.300 -0.527 0.000 2.242 668 Y HA 0.084 4.633 4.550 -0.001 0.000 0.291 668 Y C 0.348 175.714 175.900 -0.890 0.000 1.137 668 Y CA 0.803 58.465 58.100 -0.731 0.000 1.181 668 Y CB -0.576 37.351 38.460 -0.889 0.000 0.989 668 Y HN 0.283 nan 8.280 nan 0.000 0.527 669 F N -1.831 117.874 119.950 -0.408 0.000 2.631 669 F HA 0.558 5.085 4.527 -0.001 0.000 0.308 669 F C 0.681 176.173 175.800 -0.512 0.000 1.097 669 F CA -0.509 57.294 58.000 -0.328 0.000 0.952 669 F CB 2.062 40.934 39.000 -0.213 0.000 1.307 669 F HN 0.038 nan 8.300 nan 0.000 0.450 670 G N 2.100 110.915 108.800 0.024 0.000 2.500 670 G HA2 0.010 3.969 3.960 -0.001 0.000 0.209 670 G HA3 0.010 3.969 3.960 -0.001 0.000 0.209 670 G C -1.713 173.269 174.900 0.137 0.000 1.283 670 G CA -0.997 44.112 45.100 0.014 0.000 0.960 670 G HN 0.665 nan 8.290 nan 0.000 0.528 671 K N -1.295 119.182 120.400 0.129 0.000 2.439 671 K HA 0.698 5.018 4.320 -0.001 0.000 0.260 671 K C -1.122 175.451 176.600 -0.045 0.000 1.032 671 K CA -0.825 55.531 56.287 0.115 0.000 0.882 671 K CB 1.561 34.151 32.500 0.150 0.000 1.420 671 K HN 0.285 nan 8.250 nan 0.000 0.455 672 F N 0.822 120.811 119.950 0.064 0.000 2.379 672 F HA 0.254 4.781 4.527 -0.001 0.000 0.332 672 F C 1.268 177.085 175.800 0.027 0.000 1.096 672 F CA -0.220 57.751 58.000 -0.048 0.000 1.105 672 F CB 1.099 39.984 39.000 -0.192 0.000 1.189 672 F HN 0.561 nan 8.300 nan 0.000 0.515 673 N N 0.768 119.587 118.700 0.199 0.000 2.336 673 N HA 0.106 4.846 4.740 -0.001 0.000 0.177 673 N C -0.524 175.079 175.510 0.156 0.000 1.018 673 N CA 0.664 53.807 53.050 0.156 0.000 0.878 673 N CB 0.331 38.892 38.487 0.123 0.000 0.997 673 N HN 0.184 nan 8.380 nan 0.000 0.433 674 I N 0.995 121.649 120.570 0.141 0.000 2.509 674 I HA 0.347 4.516 4.170 -0.001 0.000 0.293 674 I C -0.842 175.304 176.117 0.047 0.000 1.020 674 I CA -0.770 60.597 61.300 0.111 0.000 1.088 674 I CB 1.777 39.857 38.000 0.134 0.000 1.267 674 I HN -0.106 nan 8.210 nan 0.000 0.430 675 I N 4.693 125.294 120.570 0.052 0.000 2.382 675 I HA 0.193 4.363 4.170 -0.001 0.000 0.286 675 I C 0.061 176.208 176.117 0.050 0.000 1.002 675 I CA -0.191 61.098 61.300 -0.018 0.000 1.135 675 I CB 1.152 39.160 38.000 0.013 0.000 1.288 675 I HN 0.415 nan 8.210 nan 0.000 0.448 676 D N 6.764 127.176 120.400 0.019 0.000 2.380 676 D HA 0.005 4.644 4.640 -0.001 0.000 0.230 676 D C -1.275 175.162 176.300 0.228 0.000 1.154 676 D CA -0.199 53.903 54.000 0.170 0.000 0.859 676 D CB 0.697 41.626 40.800 0.216 0.000 1.045 676 D HN 0.397 nan 8.370 nan 0.000 0.495 677 W N 6.108 127.454 121.300 0.078 0.000 2.319 677 W HA 0.227 4.886 4.660 -0.001 0.000 0.288 677 W C -0.868 175.690 176.519 0.066 0.000 0.959 677 W CA -0.732 56.654 57.345 0.069 0.000 1.784 677 W CB 0.454 29.928 29.460 0.024 0.000 1.848 677 W HN 0.325 nan 8.180 nan 0.000 0.408 678 Q N 3.205 123.254 119.800 0.414 0.000 2.303 678 Q HA 0.210 4.550 4.340 -0.001 0.000 0.257 678 Q C 0.028 176.243 176.000 0.359 0.000 0.941 678 Q CA -0.708 55.252 55.803 0.261 0.000 0.931 678 Q CB 0.960 29.941 28.738 0.405 0.000 1.215 678 Q HN 0.398 nan 8.270 nan 0.000 0.437 679 F N 1.239 121.319 119.950 0.218 0.000 2.969 679 F HA -0.319 4.208 4.527 -0.001 0.000 0.273 679 F C 0.632 176.503 175.800 0.119 0.000 0.986 679 F CA 0.835 58.989 58.000 0.258 0.000 0.926 679 F CB -1.666 37.520 39.000 0.309 0.000 0.887 679 F HN 0.707 nan 8.300 nan 0.000 0.816 680 A N -0.638 122.052 122.820 -0.216 0.000 2.691 680 A HA 0.267 4.586 4.320 -0.001 0.000 0.185 680 A C 1.107 178.379 177.584 -0.520 0.000 1.435 680 A CA 0.255 52.180 52.037 -0.188 0.000 1.075 680 A CB -0.441 18.811 19.000 0.420 0.000 1.297 680 A HN 0.449 nan 8.150 nan 0.000 0.502 681 I N 1.243 121.175 120.570 -1.062 0.000 2.546 681 I HA -0.182 3.988 4.170 -0.001 0.000 0.255 681 I C 2.215 178.039 176.117 -0.488 0.000 1.163 681 I CA 1.638 62.214 61.300 -1.206 0.000 1.457 681 I CB -0.116 37.019 38.000 -1.443 0.000 1.092 681 I HN 0.618 nan 8.210 nan 0.000 0.434 682 H N -1.191 117.747 119.070 -0.220 0.000 2.561 682 H HA -0.170 4.386 4.556 -0.001 0.000 0.278 682 H C 1.120 176.453 175.328 0.007 0.000 1.014 682 H CA 0.924 56.924 56.048 -0.080 0.000 1.211 682 H CB -0.812 28.833 29.762 -0.196 0.000 1.365 682 H HN 0.494 nan 8.280 nan 0.000 0.594 683 Y N 0.633 121.037 120.300 0.174 0.000 2.500 683 Y HA 0.104 4.653 4.550 -0.001 0.000 0.270 683 Y C 1.962 178.064 175.900 0.336 0.000 1.134 683 Y CA 0.125 58.365 58.100 0.233 0.000 1.293 683 Y CB 0.829 39.397 38.460 0.179 0.000 1.063 683 Y HN 0.170 nan 8.280 nan 0.000 0.534 684 S N -1.197 114.787 115.700 0.473 0.000 2.593 684 S HA 0.094 4.564 4.470 -0.001 0.000 0.235 684 S C -0.188 174.688 174.600 0.461 0.000 1.059 684 S CA -0.426 58.026 58.200 0.419 0.000 0.953 684 S CB 0.142 63.596 63.200 0.423 0.000 0.897 684 S HN 0.193 nan 8.310 nan 0.000 0.507 685 F N 5.088 125.190 119.950 0.253 0.000 2.464 685 F HA 0.378 4.904 4.527 -0.001 0.000 0.353 685 F C 0.173 176.052 175.800 0.131 0.000 1.191 685 F CA 0.000 58.131 58.000 0.217 0.000 1.147 685 F CB -0.037 39.017 39.000 0.090 0.000 1.294 685 F HN 0.168 nan 8.300 nan 0.000 0.583 686 H N 6.872 125.728 119.070 -0.357 0.000 3.085 686 H HA 0.230 4.785 4.556 -0.001 0.000 0.356 686 H C -2.512 172.051 175.328 -1.275 0.000 1.178 686 H CA -1.621 53.933 56.048 -0.824 0.000 1.214 686 H CB 2.482 31.531 29.762 -1.188 0.000 1.881 686 H HN 0.156 nan 8.280 nan 0.000 0.538 687 P HA -0.196 nan 4.420 nan 0.000 0.217 687 P C 1.427 178.216 177.300 -0.853 0.000 1.148 687 P CA 1.120 63.194 63.100 -1.710 0.000 0.834 687 P CB 0.309 31.366 31.700 -1.073 0.000 0.783 688 R N -0.983 119.215 120.500 -0.503 0.000 2.113 688 R HA -0.166 4.174 4.340 -0.001 0.000 0.244 688 R C 1.900 177.875 176.300 -0.541 0.000 1.142 688 R CA 1.590 57.336 56.100 -0.590 0.000 0.953 688 R CB -1.782 27.934 30.300 -0.974 0.000 0.860 688 R HN 0.483 nan 8.270 nan 0.000 0.438 689 H N -1.687 117.262 119.070 -0.202 0.000 2.705 689 H HA 0.133 4.689 4.556 -0.001 0.000 0.269 689 H C 1.469 176.770 175.328 -0.045 0.000 0.998 689 H CA -0.207 55.791 56.048 -0.084 0.000 1.193 689 H CB 0.063 29.828 29.762 0.006 0.000 1.485 689 H HN 0.117 nan 8.280 nan 0.000 0.521 690 Y N 2.117 122.316 120.300 -0.168 0.000 2.040 690 Y HA -0.255 4.294 4.550 -0.001 0.000 0.275 690 Y C 2.847 178.617 175.900 -0.217 0.000 1.171 690 Y CA 0.865 58.812 58.100 -0.256 0.000 1.123 690 Y CB -1.189 37.105 38.460 -0.277 0.000 0.963 690 Y HN 0.201 nan 8.280 nan 0.000 0.493 691 A N -0.281 122.574 122.820 0.058 0.000 1.869 691 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 691 A C 2.415 179.977 177.584 -0.037 0.000 1.203 691 A CA 3.002 55.066 52.037 0.046 0.000 0.638 691 A CB -1.371 17.667 19.000 0.063 0.000 0.831 691 A HN 0.482 nan 8.150 nan 0.000 0.450 692 T N -0.794 113.758 114.554 -0.003 0.000 2.812 692 T HA -0.053 4.297 4.350 -0.001 0.000 0.264 692 T C 1.871 176.528 174.700 -0.072 0.000 1.042 692 T CA 1.346 63.444 62.100 -0.004 0.000 1.140 692 T CB -0.318 68.579 68.868 0.049 0.000 0.870 692 T HN 0.136 nan 8.240 nan 0.000 0.445 693 V N 1.687 121.553 119.914 -0.081 0.000 2.427 693 V HA -0.135 3.985 4.120 -0.001 0.000 0.248 693 V C 2.514 178.456 176.094 -0.253 0.000 1.051 693 V CA 1.275 63.498 62.300 -0.129 0.000 1.048 693 V CB -0.465 31.382 31.823 0.040 0.000 0.666 693 V HN 0.432 nan 8.190 nan 0.000 0.456 694 M N -0.317 119.029 119.600 -0.424 0.000 2.156 694 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 694 M C 2.099 178.168 176.300 -0.385 0.000 1.067 694 M CA 1.335 56.224 55.300 -0.686 0.000 1.131 694 M CB -1.629 30.003 32.600 -1.614 0.000 1.368 694 M HN 0.354 nan 8.290 nan 0.000 0.416 695 N N 1.333 119.879 118.700 -0.257 0.000 2.094 695 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 695 N C 1.371 176.896 175.510 0.025 0.000 1.023 695 N CA 1.254 54.298 53.050 -0.010 0.000 0.857 695 N CB -0.592 37.923 38.487 0.047 0.000 1.013 695 N HN 0.383 nan 8.380 nan 0.000 0.426 696 N N 1.131 119.819 118.700 -0.019 0.000 2.084 696 N HA -0.078 4.662 4.740 -0.001 0.000 0.190 696 N C 2.024 177.566 175.510 0.054 0.000 1.030 696 N CA 0.585 53.658 53.050 0.039 0.000 0.849 696 N CB -0.627 37.821 38.487 -0.064 0.000 1.012 696 N HN 0.265 nan 8.380 nan 0.000 0.423 697 L N 1.087 122.286 121.223 -0.041 0.000 2.042 697 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 697 L C 2.471 179.497 176.870 0.261 0.000 1.076 697 L CA 1.434 56.289 54.840 0.025 0.000 0.749 697 L CB -0.535 41.410 42.059 -0.191 0.000 0.893 697 L HN 0.273 nan 8.230 nan 0.000 0.432 698 S N -1.130 114.732 115.700 0.269 0.000 2.387 698 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 698 S C 1.802 176.517 174.600 0.192 0.000 1.026 698 S CA 1.048 59.425 58.200 0.295 0.000 0.972 698 S CB -0.288 63.072 63.200 0.267 0.000 0.814 698 S HN 0.403 nan 8.310 nan 0.000 0.477 699 E N 0.918 121.220 120.200 0.169 0.000 2.150 699 E HA 0.059 4.409 4.350 -0.001 0.000 0.193 699 E C 1.570 178.283 176.600 0.189 0.000 0.985 699 E CA 0.889 57.383 56.400 0.157 0.000 0.814 699 E CB -0.112 29.675 29.700 0.145 0.000 0.752 699 E HN 0.533 nan 8.360 nan 0.000 0.466 700 L N 0.091 121.450 121.223 0.227 0.000 2.607 700 L HA 0.139 4.478 4.340 -0.001 0.000 0.228 700 L C 0.033 177.096 176.870 0.321 0.000 1.123 700 L CA 0.017 55.035 54.840 0.297 0.000 0.890 700 L CB 0.728 42.977 42.059 0.317 0.000 1.103 700 L HN -0.070 nan 8.230 nan 0.000 0.468 701 T N 0.981 115.701 114.554 0.277 0.000 2.756 701 T HA 0.555 4.905 4.350 -0.001 0.000 0.290 701 T C 0.394 175.201 174.700 0.179 0.000 0.985 701 T CA -0.484 61.782 62.100 0.278 0.000 0.955 701 T CB 1.725 70.842 68.868 0.414 0.000 0.930 701 T HN 0.180 nan 8.240 nan 0.000 0.451 702 A N 3.421 126.338 122.820 0.161 0.000 2.448 702 A HA 0.485 4.805 4.320 -0.001 0.000 0.239 702 A C 1.004 178.631 177.584 0.072 0.000 1.080 702 A CA -0.488 51.611 52.037 0.103 0.000 0.779 702 A CB -0.047 19.012 19.000 0.098 0.000 1.026 702 A HN 0.930 nan 8.150 nan 0.000 0.499 703 S N 0.596 116.320 115.700 0.039 0.000 2.576 703 S HA 0.452 4.922 4.470 -0.001 0.000 0.276 703 S C 1.211 175.836 174.600 0.041 0.000 1.339 703 S CA 0.437 58.645 58.200 0.014 0.000 1.039 703 S CB 0.552 63.753 63.200 0.002 0.000 0.902 703 S HN 2.608 nan 8.310 nan 0.000 0.516 704 G N 2.159 110.985 108.800 0.043 0.000 2.189 704 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.267 704 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.267 704 G C 0.571 175.533 174.900 0.103 0.000 0.975 704 G CA 0.130 45.272 45.100 0.070 0.000 0.644 704 G HN 1.471 nan 8.290 nan 0.000 0.537 705 G N -0.297 108.575 108.800 0.120 0.000 2.503 705 G HA2 0.521 4.481 3.960 -0.001 0.000 0.257 705 G HA3 0.521 4.481 3.960 -0.001 0.000 0.257 705 G C -0.114 174.903 174.900 0.194 0.000 1.214 705 G CA -0.298 44.897 45.100 0.159 0.000 0.839 705 G HN 0.241 nan 8.290 nan 0.000 0.559 706 K N 0.664 121.158 120.400 0.156 0.000 2.221 706 K HA 0.423 4.743 4.320 -0.001 0.000 0.258 706 K C -0.797 175.872 176.600 0.116 0.000 0.944 706 K CA -0.769 55.575 56.287 0.095 0.000 0.823 706 K CB 2.326 34.773 32.500 -0.089 0.000 1.113 706 K HN 0.190 nan 8.250 nan 0.000 0.431 707 V N 4.426 124.434 119.914 0.157 0.000 2.311 707 V HA 0.318 4.438 4.120 -0.001 0.000 0.275 707 V C 0.051 176.192 176.094 0.079 0.000 1.022 707 V CA -0.829 61.564 62.300 0.154 0.000 0.830 707 V CB 0.622 32.567 31.823 0.203 0.000 1.012 707 V HN 0.500 nan 8.190 nan 0.000 0.452 708 L N 6.652 127.907 121.223 0.053 0.000 2.270 708 L HA 0.557 4.897 4.340 -0.001 0.000 0.286 708 L C -0.355 176.561 176.870 0.077 0.000 1.059 708 L CA -0.014 54.825 54.840 -0.000 0.000 0.839 708 L CB 0.454 42.519 42.059 0.011 0.000 1.221 708 L HN 0.470 nan 8.230 nan 0.000 0.431 709 I N 2.605 123.204 120.570 0.048 0.000 2.437 709 I HA 0.409 4.578 4.170 -0.001 0.000 0.298 709 I C 0.308 176.423 176.117 -0.004 0.000 0.984 709 I CA -0.231 61.094 61.300 0.042 0.000 1.214 709 I CB 2.215 40.226 38.000 0.019 0.000 1.365 709 I HN 0.538 nan 8.210 nan 0.000 0.469 710 T N 0.782 115.279 114.554 -0.096 0.000 2.840 710 T HA 0.655 5.005 4.350 -0.001 0.000 0.287 710 T C -0.494 174.054 174.700 -0.253 0.000 0.991 710 T CA -0.642 61.352 62.100 -0.176 0.000 0.964 710 T CB 1.854 70.488 68.868 -0.390 0.000 0.954 710 T HN 0.638 nan 8.240 nan 0.000 0.438 711 T N 1.983 116.511 114.554 -0.043 0.000 2.647 711 T HA 0.636 4.985 4.350 -0.001 0.000 0.295 711 T C -0.757 174.007 174.700 0.106 0.000 1.126 711 T CA -0.887 61.267 62.100 0.091 0.000 1.040 711 T CB 1.321 70.254 68.868 0.107 0.000 1.472 711 T HN 0.712 nan 8.240 nan 0.000 0.500 712 M N 1.545 121.175 119.600 0.050 0.000 2.371 712 M HA 0.402 4.881 4.480 -0.001 0.000 0.301 712 M C -0.681 175.617 176.300 -0.002 0.000 1.173 712 M CA -0.559 54.675 55.300 -0.110 0.000 1.020 712 M CB 0.596 33.057 32.600 -0.232 0.000 1.490 712 M HN 0.525 nan 8.290 nan 0.000 0.485 713 D N 0.499 120.890 120.400 -0.015 0.000 2.396 713 D HA 0.287 4.926 4.640 -0.001 0.000 0.225 713 D C 0.933 177.274 176.300 0.069 0.000 1.121 713 D CA -0.023 53.998 54.000 0.034 0.000 0.853 713 D CB 1.119 41.906 40.800 -0.021 0.000 1.043 713 D HN 0.699 nan 8.370 nan 0.000 0.500 714 G N 3.090 111.943 108.800 0.089 0.000 2.443 714 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 714 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 714 G C 1.040 175.993 174.900 0.088 0.000 1.131 714 G CA 0.386 45.542 45.100 0.093 0.000 0.775 714 G HN 0.482 nan 8.290 nan 0.000 0.547 715 D N 0.428 120.875 120.400 0.078 0.000 2.144 715 D HA -0.020 4.620 4.640 -0.001 0.000 0.200 715 D C 2.417 178.754 176.300 0.062 0.000 0.978 715 D CA 0.664 54.703 54.000 0.064 0.000 0.833 715 D CB 0.159 40.990 40.800 0.051 0.000 0.961 715 D HN 0.099 nan 8.370 nan 0.000 0.470 716 K N 0.565 121.001 120.400 0.061 0.000 2.026 716 K HA -0.057 4.262 4.320 -0.001 0.000 0.208 716 K C 2.273 178.981 176.600 0.180 0.000 1.048 716 K CA 0.605 56.949 56.287 0.095 0.000 0.929 716 K CB -0.534 31.989 32.500 0.038 0.000 0.713 716 K HN 0.258 nan 8.250 nan 0.000 0.439 717 L N 1.682 123.005 121.223 0.167 0.000 2.042 717 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 717 L C 2.527 179.451 176.870 0.091 0.000 1.076 717 L CA 1.638 56.552 54.840 0.123 0.000 0.749 717 L CB -0.665 41.441 42.059 0.078 0.000 0.893 717 L HN 0.231 nan 8.230 nan 0.000 0.432 718 S N -0.941 114.810 115.700 0.085 0.000 2.507 718 S HA -0.123 4.346 4.470 -0.001 0.000 0.235 718 S C 1.641 176.279 174.600 0.063 0.000 0.988 718 S CA 0.638 58.881 58.200 0.071 0.000 0.944 718 S CB -0.221 63.021 63.200 0.069 0.000 0.762 718 S HN 0.431 nan 8.310 nan 0.000 0.526 719 K N 0.513 120.956 120.400 0.072 0.000 2.374 719 K HA 0.331 4.650 4.320 -0.001 0.000 0.196 719 K C -0.025 176.613 176.600 0.064 0.000 1.023 719 K CA -0.215 56.109 56.287 0.063 0.000 1.103 719 K CB -0.006 32.532 32.500 0.062 0.000 0.848 719 K HN 0.373 nan 8.250 nan 0.000 0.528 720 L N 1.889 123.154 121.223 0.070 0.000 2.525 720 L HA -0.047 4.292 4.340 -0.001 0.000 0.278 720 L C 1.446 178.334 176.870 0.031 0.000 1.218 720 L CA 0.504 55.374 54.840 0.050 0.000 0.878 720 L CB 0.501 42.580 42.059 0.033 0.000 1.127 720 L HN 0.219 nan 8.230 nan 0.000 0.492 721 T N -2.599 111.966 114.554 0.019 0.000 3.040 721 T HA 0.266 4.615 4.350 -0.001 0.000 0.266 721 T C -0.295 174.404 174.700 -0.001 0.000 1.005 721 T CA -0.143 61.963 62.100 0.011 0.000 0.906 721 T CB -0.030 68.845 68.868 0.012 0.000 1.082 721 T HN 0.759 nan 8.240 nan 0.000 0.531 722 D N -0.977 119.416 120.400 -0.011 0.000 2.725 722 D HA 0.261 4.901 4.640 -0.001 0.000 0.292 722 D C -1.203 175.069 176.300 -0.046 0.000 1.288 722 D CA -0.941 53.042 54.000 -0.027 0.000 0.784 722 D CB 0.734 41.515 40.800 -0.033 0.000 1.308 722 D HN 0.058 nan 8.370 nan 0.000 0.429 723 K N 0.390 120.756 120.400 -0.058 0.000 2.416 723 K HA 0.132 4.451 4.320 -0.001 0.000 0.283 723 K C -0.436 176.082 176.600 -0.137 0.000 1.037 723 K CA -0.235 56.004 56.287 -0.080 0.000 0.995 723 K CB 0.386 32.841 32.500 -0.075 0.000 0.938 723 K HN 0.216 nan 8.250 nan 0.000 0.475 724 K N 2.557 122.848 120.400 -0.182 0.000 2.110 724 K HA 0.290 4.610 4.320 -0.001 0.000 0.263 724 K C -0.662 175.680 176.600 -0.429 0.000 0.975 724 K CA -0.518 55.545 56.287 -0.373 0.000 0.895 724 K CB 2.024 34.248 32.500 -0.459 0.000 1.060 724 K HN 0.545 nan 8.250 nan 0.000 0.448 725 T N 2.702 116.894 114.554 -0.603 0.000 2.949 725 T HA 0.466 4.815 4.350 -0.001 0.000 0.300 725 T C -1.062 173.350 174.700 -0.481 0.000 0.988 725 T CA -0.575 61.279 62.100 -0.409 0.000 0.993 725 T CB 0.174 68.868 68.868 -0.289 0.000 0.984 725 T HN 0.216 nan 8.240 nan 0.000 0.442 726 F N 3.016 122.980 119.950 0.024 0.000 2.427 726 F HA 0.581 5.107 4.527 -0.001 0.000 0.346 726 F C 0.494 176.347 175.800 0.089 0.000 1.120 726 F CA -1.277 56.749 58.000 0.044 0.000 1.033 726 F CB 0.805 39.828 39.000 0.039 0.000 1.126 726 F HN 0.371 nan 8.300 nan 0.000 0.462 727 I N 5.079 125.782 120.570 0.221 0.000 2.416 727 I HA 0.222 4.391 4.170 -0.001 0.000 0.288 727 I C 0.837 177.040 176.117 0.142 0.000 1.051 727 I CA 0.033 61.440 61.300 0.179 0.000 1.375 727 I CB 0.655 38.726 38.000 0.118 0.000 1.407 727 I HN 0.709 nan 8.210 nan 0.000 0.516 728 I N 1.539 122.168 120.570 0.098 0.000 4.219 728 I HA 0.401 4.571 4.170 -0.001 0.000 0.329 728 I C -0.594 175.331 176.117 -0.320 0.000 1.427 728 I CA -0.342 60.915 61.300 -0.071 0.000 1.151 728 I CB 0.093 38.035 38.000 -0.096 0.000 1.369 728 I HN 0.522 nan 8.210 nan 0.000 0.521 729 H N 0.397 119.487 119.070 0.033 0.000 2.974 729 H HA 0.487 5.043 4.556 -0.001 0.000 0.366 729 H C 0.108 175.448 175.328 0.021 0.000 1.155 729 H CA -0.765 55.291 56.048 0.014 0.000 1.186 729 H CB 2.103 31.861 29.762 -0.005 0.000 1.799 729 H HN -0.187 nan 8.280 nan 0.000 0.541 730 K N 1.362 121.841 120.400 0.133 0.000 2.128 730 K HA 0.064 4.384 4.320 -0.001 0.000 0.202 730 K C 0.505 177.149 176.600 0.074 0.000 1.050 730 K CA 0.720 57.056 56.287 0.082 0.000 0.966 730 K CB 0.207 32.737 32.500 0.050 0.000 0.759 730 K HN 0.491 nan 8.250 nan 0.000 0.454 731 N N 0.080 118.826 118.700 0.077 0.000 2.353 731 N HA 0.102 4.842 4.740 -0.001 0.000 0.185 731 N C 0.093 175.607 175.510 0.007 0.000 1.098 731 N CA 0.117 53.189 53.050 0.037 0.000 0.872 731 N CB 0.331 38.836 38.487 0.031 0.000 0.970 731 N HN 0.010 nan 8.380 nan 0.000 0.467 732 L N 0.925 122.144 121.223 -0.007 0.000 2.399 732 L HA 0.438 4.778 4.340 -0.001 0.000 0.266 732 L C -1.936 174.927 176.870 -0.012 0.000 1.114 732 L CA -2.003 52.798 54.840 -0.065 0.000 0.804 732 L CB 0.433 42.367 42.059 -0.209 0.000 1.146 732 L HN -0.141 nan 8.230 nan 0.000 0.451 733 P HA 0.087 nan 4.420 nan 0.000 0.270 733 P C 0.362 177.691 177.300 0.050 0.000 1.223 733 P CA -0.191 62.919 63.100 0.016 0.000 0.785 733 P CB 0.563 32.267 31.700 0.008 0.000 0.923 734 S N 0.312 116.059 115.700 0.077 0.000 2.441 734 S HA -0.172 4.298 4.470 -0.001 0.000 0.242 734 S C 1.603 176.337 174.600 0.223 0.000 1.018 734 S CA 1.897 60.178 58.200 0.135 0.000 0.988 734 S CB -0.876 62.377 63.200 0.088 0.000 0.778 734 S HN 0.644 nan 8.310 nan 0.000 0.498 735 S N 1.018 116.806 115.700 0.147 0.000 2.496 735 S HA 0.081 4.551 4.470 -0.001 0.000 0.224 735 S C 1.056 175.673 174.600 0.027 0.000 0.996 735 S CA 0.229 58.529 58.200 0.167 0.000 0.927 735 S CB -0.078 63.178 63.200 0.094 0.000 0.774 735 S HN 0.633 nan 8.310 nan 0.000 0.524 736 E N 1.123 121.277 120.200 -0.076 0.000 2.641 736 E HA 0.105 4.454 4.350 -0.001 0.000 0.224 736 E C 0.336 176.767 176.600 -0.281 0.000 0.951 736 E CA -0.045 56.193 56.400 -0.269 0.000 1.102 736 E CB 0.173 29.752 29.700 -0.201 0.000 1.091 736 E HN 0.529 nan 8.360 nan 0.000 0.507 737 N N 0.825 119.479 118.700 -0.076 0.000 2.268 737 N HA -0.037 4.702 4.740 -0.001 0.000 0.204 737 N C -0.150 175.494 175.510 0.223 0.000 1.124 737 N CA -0.026 53.085 53.050 0.102 0.000 0.838 737 N CB -0.187 38.389 38.487 0.148 0.000 0.994 737 N HN 0.188 nan 8.380 nan 0.000 0.489 738 Y N -2.526 117.827 120.300 0.088 0.000 2.705 738 Y HA 0.726 5.276 4.550 -0.001 0.000 0.332 738 Y C -0.904 175.024 175.900 0.048 0.000 1.157 738 Y CA -1.722 56.423 58.100 0.074 0.000 1.091 738 Y CB 1.151 39.634 38.460 0.038 0.000 1.301 738 Y HN -0.133 nan 8.280 nan 0.000 0.488 739 M N 2.652 122.488 119.600 0.393 0.000 2.326 739 M HA 0.570 5.050 4.480 -0.001 0.000 0.292 739 M C -1.569 175.000 176.300 0.448 0.000 1.081 739 M CA -0.554 54.942 55.300 0.327 0.000 0.919 739 M CB 2.071 34.791 32.600 0.200 0.000 1.634 739 M HN 0.968 nan 8.290 nan 0.000 0.451 740 S N 3.296 119.225 115.700 0.381 0.000 2.578 740 S HA 0.903 5.373 4.470 -0.001 0.000 0.301 740 S C -0.950 173.754 174.600 0.174 0.000 1.091 740 S CA -0.698 57.637 58.200 0.225 0.000 1.032 740 S CB 1.970 65.271 63.200 0.168 0.000 1.064 740 S HN 0.536 nan 8.310 nan 0.000 0.508 741 V N 1.238 121.206 119.914 0.089 0.000 2.876 741 V HA 0.710 4.830 4.120 -0.001 0.000 0.312 741 V C -0.587 175.503 176.094 -0.005 0.000 1.085 741 V CA -0.612 61.710 62.300 0.037 0.000 0.945 741 V CB 1.692 33.514 31.823 -0.002 0.000 1.017 741 V HN 1.065 nan 8.190 nan 0.000 0.428 742 E N 2.102 122.301 120.200 -0.001 0.000 2.311 742 E HA 0.337 4.687 4.350 -0.001 0.000 0.281 742 E C -1.263 175.338 176.600 0.002 0.000 0.905 742 E CA -0.756 55.640 56.400 -0.007 0.000 0.778 742 E CB 2.019 31.718 29.700 -0.002 0.000 1.240 742 E HN 0.667 nan 8.360 nan 0.000 0.410 743 K N 5.398 125.801 120.400 0.004 0.000 2.316 743 K HA 0.234 4.554 4.320 -0.001 0.000 0.289 743 K C 0.382 176.995 176.600 0.021 0.000 1.070 743 K CA -0.039 56.260 56.287 0.019 0.000 0.928 743 K CB 0.599 33.114 32.500 0.026 0.000 1.039 743 K HN 0.626 nan 8.250 nan 0.000 0.480 744 I N 2.600 123.188 120.570 0.029 0.000 3.526 744 I HA 0.139 4.308 4.170 -0.001 0.000 0.294 744 I C 0.147 176.286 176.117 0.037 0.000 1.229 744 I CA 0.214 61.530 61.300 0.028 0.000 1.408 744 I CB 0.603 38.618 38.000 0.025 0.000 1.127 744 I HN 0.738 nan 8.210 nan 0.000 0.439 745 A N -0.508 122.343 122.820 0.052 0.000 2.540 745 A HA 0.239 4.558 4.320 -0.001 0.000 0.291 745 A C -0.107 177.521 177.584 0.073 0.000 1.083 745 A CA -0.478 51.595 52.037 0.060 0.000 0.650 745 A CB 0.229 19.272 19.000 0.072 0.000 1.292 745 A HN 0.031 nan 8.150 nan 0.000 0.435 746 D N 0.731 121.173 120.400 0.071 0.000 2.126 746 D HA -0.183 4.457 4.640 -0.001 0.000 0.190 746 D C 0.934 177.295 176.300 0.101 0.000 1.001 746 D CA 2.324 56.368 54.000 0.073 0.000 0.841 746 D CB -0.057 40.779 40.800 0.060 0.000 0.949 746 D HN 0.719 nan 8.370 nan 0.000 0.446 747 D N -0.392 120.091 120.400 0.138 0.000 2.340 747 D HA -0.025 4.615 4.640 -0.001 0.000 0.217 747 D C 0.240 176.710 176.300 0.283 0.000 1.081 747 D CA -0.091 54.033 54.000 0.208 0.000 0.842 747 D CB 0.161 41.100 40.800 0.233 0.000 0.934 747 D HN 0.337 nan 8.370 nan 0.000 0.511 748 R N 0.194 120.808 120.500 0.189 0.000 2.643 748 R HA 0.668 5.007 4.340 -0.001 0.000 0.269 748 R C -0.531 175.815 176.300 0.077 0.000 1.037 748 R CA -1.035 55.153 56.100 0.146 0.000 0.894 748 R CB 1.350 31.717 30.300 0.112 0.000 1.238 748 R HN 0.056 nan 8.270 nan 0.000 0.459 749 I N -1.667 118.931 120.570 0.046 0.000 3.067 749 I HA 0.726 4.896 4.170 -0.001 0.000 0.312 749 I C -0.939 175.187 176.117 0.014 0.000 1.073 749 I CA -1.522 59.791 61.300 0.022 0.000 1.016 749 I CB 2.472 40.474 38.000 0.003 0.000 1.227 749 I HN 0.298 nan 8.210 nan 0.000 0.456 750 V N 3.912 123.837 119.914 0.018 0.000 2.378 750 V HA 0.397 4.516 4.120 -0.001 0.000 0.288 750 V C -0.083 176.045 176.094 0.056 0.000 1.016 750 V CA -0.507 61.812 62.300 0.032 0.000 0.840 750 V CB 1.568 33.404 31.823 0.022 0.000 0.994 750 V HN 0.529 nan 8.190 nan 0.000 0.431 751 V N 5.750 125.712 119.914 0.080 0.000 2.483 751 V HA 0.512 4.632 4.120 -0.001 0.000 0.295 751 V C -0.913 175.320 176.094 0.232 0.000 1.035 751 V CA -0.682 61.690 62.300 0.120 0.000 0.896 751 V CB 1.785 33.649 31.823 0.067 0.000 0.986 751 V HN 0.800 nan 8.190 nan 0.000 0.447 752 Y N 4.173 124.525 120.300 0.087 0.000 2.386 752 Y HA 0.502 5.052 4.550 -0.001 0.000 0.334 752 Y C -0.273 175.679 175.900 0.087 0.000 1.002 752 Y CA -0.752 57.397 58.100 0.082 0.000 1.068 752 Y CB 1.734 40.261 38.460 0.112 0.000 1.203 752 Y HN 0.630 nan 8.280 nan 0.000 0.443 753 N N 8.635 127.172 118.700 -0.271 0.000 2.841 753 N HA 0.260 4.999 4.740 -0.001 0.000 0.257 753 N C -2.317 172.828 175.510 -0.609 0.000 1.396 753 N CA -2.521 50.299 53.050 -0.383 0.000 0.823 753 N CB 1.211 39.658 38.487 -0.066 0.000 1.162 753 N HN 0.410 nan 8.380 nan 0.000 0.503 754 P HA -0.185 nan 4.420 nan 0.000 0.218 754 P C 1.106 178.214 177.300 -0.321 0.000 1.146 754 P CA 1.140 63.776 63.100 -0.773 0.000 0.820 754 P CB 0.101 31.323 31.700 -0.797 0.000 0.778 755 S N -1.370 114.149 115.700 -0.302 0.000 2.547 755 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 755 S C 1.501 176.077 174.600 -0.040 0.000 0.980 755 S CA 1.503 59.597 58.200 -0.175 0.000 0.941 755 S CB -1.253 61.845 63.200 -0.169 0.000 0.763 755 S HN 0.394 nan 8.310 nan 0.000 0.532 756 T N -2.770 111.789 114.554 0.009 0.000 3.029 756 T HA 0.441 4.791 4.350 -0.001 0.000 0.256 756 T C 0.251 175.093 174.700 0.238 0.000 0.914 756 T CA -0.458 61.740 62.100 0.164 0.000 0.880 756 T CB -0.199 68.811 68.868 0.236 0.000 1.246 756 T HN 0.281 nan 8.240 nan 0.000 0.523 757 M N 2.522 122.184 119.600 0.102 0.000 2.363 757 M HA 0.490 4.970 4.480 -0.001 0.000 0.343 757 M C 1.547 177.891 176.300 0.072 0.000 1.165 757 M CA -0.641 54.659 55.300 -0.000 0.000 1.046 757 M CB 2.154 34.742 32.600 -0.020 0.000 1.648 757 M HN 0.220 nan 8.290 nan 0.000 0.452 758 S N 0.134 115.806 115.700 -0.047 0.000 2.406 758 S HA -0.013 4.457 4.470 -0.001 0.000 0.228 758 S C 0.808 175.394 174.600 -0.023 0.000 1.020 758 S CA 1.064 59.260 58.200 -0.006 0.000 0.965 758 S CB -0.346 62.830 63.200 -0.041 0.000 0.798 758 S HN 0.909 nan 8.310 nan 0.000 0.488 759 T N -2.324 112.161 114.554 -0.116 0.000 2.769 759 T HA 0.566 4.915 4.350 -0.001 0.000 0.306 759 T C -3.604 170.834 174.700 -0.437 0.000 1.400 759 T CA -1.830 60.081 62.100 -0.315 0.000 1.007 759 T CB 1.002 69.724 68.868 -0.244 0.000 1.392 759 T HN -0.122 nan 8.240 nan 0.000 0.500 760 P HA 0.393 nan 4.420 nan 0.000 0.265 760 P C -1.034 176.172 177.300 -0.156 0.000 1.187 760 P CA -0.160 62.700 63.100 -0.400 0.000 0.766 760 P CB 0.172 31.654 31.700 -0.364 0.000 0.820 761 M N 2.311 121.901 119.600 -0.017 0.000 2.259 761 M HA 0.305 4.785 4.480 -0.001 0.000 0.304 761 M C -0.619 175.753 176.300 0.120 0.000 1.019 761 M CA -0.034 55.286 55.300 0.033 0.000 0.922 761 M CB 1.437 34.073 32.600 0.060 0.000 1.600 761 M HN 0.094 nan 8.290 nan 0.000 0.433 762 T N 4.124 118.739 114.554 0.101 0.000 2.856 762 T HA 0.605 4.954 4.350 -0.001 0.000 0.292 762 T C -0.536 174.246 174.700 0.136 0.000 0.980 762 T CA -0.591 61.550 62.100 0.068 0.000 1.091 762 T CB 0.460 69.327 68.868 -0.002 0.000 0.936 762 T HN 0.692 nan 8.240 nan 0.000 0.503 763 E N 1.700 121.919 120.200 0.032 0.000 2.429 763 E HA 0.407 4.756 4.350 -0.001 0.000 0.276 763 E C -1.501 175.059 176.600 -0.067 0.000 0.953 763 E CA -1.056 55.327 56.400 -0.029 0.000 0.787 763 E CB 1.062 30.675 29.700 -0.146 0.000 1.307 763 E HN 0.537 nan 8.360 nan 0.000 0.458 764 Y N 0.703 121.107 120.300 0.174 0.000 2.299 764 Y HA 0.320 4.869 4.550 -0.001 0.000 0.326 764 Y C 0.514 176.504 175.900 0.149 0.000 1.164 764 Y CA -0.845 57.369 58.100 0.189 0.000 1.234 764 Y CB 1.025 39.647 38.460 0.270 0.000 1.219 764 Y HN 0.294 nan 8.280 nan 0.000 0.497 765 I N 4.833 125.594 120.570 0.318 0.000 2.452 765 I HA 0.082 4.252 4.170 -0.001 0.000 0.287 765 I C -0.379 175.884 176.117 0.243 0.000 1.079 765 I CA 0.236 61.662 61.300 0.210 0.000 1.387 765 I CB 0.227 38.323 38.000 0.160 0.000 1.404 765 I HN 0.384 nan 8.210 nan 0.000 0.522 766 I N 7.327 128.017 120.570 0.199 0.000 2.328 766 I HA 0.285 4.455 4.170 -0.001 0.000 0.287 766 I C -0.045 176.146 176.117 0.123 0.000 1.012 766 I CA -0.729 60.682 61.300 0.185 0.000 1.195 766 I CB 0.766 38.801 38.000 0.058 0.000 1.350 766 I HN 0.486 nan 8.210 nan 0.000 0.464 767 K N 5.540 126.020 120.400 0.133 0.000 2.234 767 K HA 0.210 4.529 4.320 -0.001 0.000 0.282 767 K C 1.021 177.666 176.600 0.076 0.000 1.039 767 K CA -0.600 55.749 56.287 0.103 0.000 0.928 767 K CB 1.915 34.475 32.500 0.099 0.000 1.039 767 K HN 0.455 nan 8.250 nan 0.000 0.470 768 K N 2.267 122.722 120.400 0.093 0.000 2.077 768 K HA -0.297 4.022 4.320 -0.001 0.000 0.213 768 K C 0.976 177.608 176.600 0.052 0.000 1.051 768 K CA 2.017 58.361 56.287 0.095 0.000 0.929 768 K CB 0.062 32.661 32.500 0.164 0.000 0.715 768 K HN 0.489 nan 8.250 nan 0.000 0.451 769 N N 1.152 119.894 118.700 0.069 0.000 2.244 769 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 769 N C 1.255 176.808 175.510 0.071 0.000 1.016 769 N CA 1.274 54.365 53.050 0.068 0.000 0.866 769 N CB -0.348 38.176 38.487 0.063 0.000 0.980 769 N HN 0.290 nan 8.380 nan 0.000 0.430 770 D N 0.877 121.329 120.400 0.086 0.000 2.097 770 D HA -0.082 4.558 4.640 -0.001 0.000 0.197 770 D C 2.030 178.418 176.300 0.146 0.000 0.984 770 D CA 0.421 54.492 54.000 0.119 0.000 0.826 770 D CB -0.261 40.649 40.800 0.183 0.000 0.973 770 D HN 0.228 nan 8.370 nan 0.000 0.460 771 I N 0.762 121.383 120.570 0.084 0.000 2.226 771 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 771 I C 2.147 178.265 176.117 0.001 0.000 1.100 771 I CA 0.828 62.071 61.300 -0.095 0.000 1.374 771 I CB 0.189 37.809 38.000 -0.634 0.000 1.057 771 I HN -0.171 nan 8.210 nan 0.000 0.413 772 V N 0.958 120.897 119.914 0.043 0.000 2.358 772 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 772 V C 2.550 178.736 176.094 0.152 0.000 1.047 772 V CA 1.662 64.058 62.300 0.160 0.000 1.035 772 V CB -0.782 31.134 31.823 0.155 0.000 0.658 772 V HN 0.381 nan 8.190 nan 0.000 0.452 773 R N -0.350 120.214 120.500 0.107 0.000 2.080 773 R HA -0.145 4.194 4.340 -0.001 0.000 0.236 773 R C 2.263 178.616 176.300 0.088 0.000 1.137 773 R CA 1.769 57.920 56.100 0.085 0.000 0.943 773 R CB -0.617 29.716 30.300 0.055 0.000 0.846 773 R HN 0.410 nan 8.270 nan 0.000 0.431 774 V N 0.344 120.298 119.914 0.067 0.000 2.307 774 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 774 V C 2.005 178.166 176.094 0.112 0.000 1.045 774 V CA 1.703 64.014 62.300 0.017 0.000 1.024 774 V CB -0.549 31.125 31.823 -0.249 0.000 0.651 774 V HN 0.200 nan 8.190 nan 0.000 0.449 775 F N 0.890 120.783 119.950 -0.095 0.000 2.250 775 F HA -0.166 4.360 4.527 -0.001 0.000 0.301 775 F C 2.296 178.164 175.800 0.113 0.000 1.077 775 F CA 1.570 59.484 58.000 -0.144 0.000 1.348 775 F CB -0.400 38.126 39.000 -0.790 0.000 1.040 775 F HN 0.240 nan 8.300 nan 0.000 0.509 776 N N 0.262 119.108 118.700 0.244 0.000 2.142 776 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 776 N C 1.620 177.195 175.510 0.110 0.000 1.023 776 N CA 1.225 54.386 53.050 0.185 0.000 0.852 776 N CB -0.478 38.091 38.487 0.137 0.000 0.998 776 N HN 0.330 nan 8.380 nan 0.000 0.424 777 E N -0.545 119.692 120.200 0.062 0.000 2.130 777 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 777 E C 0.448 176.873 176.600 -0.292 0.000 0.998 777 E CA 1.112 57.430 56.400 -0.137 0.000 0.806 777 E CB -0.159 29.407 29.700 -0.223 0.000 0.738 777 E HN 0.545 nan 8.360 nan 0.000 0.459 778 Y N -0.687 119.635 120.300 0.036 0.000 2.571 778 Y HA 0.309 4.858 4.550 -0.001 0.000 0.275 778 Y C 1.125 177.045 175.900 0.034 0.000 1.179 778 Y CA 0.168 58.301 58.100 0.056 0.000 1.242 778 Y CB 0.944 39.451 38.460 0.078 0.000 1.126 778 Y HN 0.034 nan 8.280 nan 0.000 0.524 779 G N 0.151 109.013 108.800 0.103 0.000 2.212 779 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.255 779 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.255 779 G C -0.525 174.304 174.900 -0.118 0.000 1.062 779 G CA -0.454 44.628 45.100 -0.031 0.000 0.815 779 G HN 0.265 nan 8.290 nan 0.000 0.497 780 F N 0.091 120.135 119.950 0.156 0.000 2.427 780 F HA 0.548 5.075 4.527 -0.001 0.000 0.348 780 F C 0.683 176.662 175.800 0.299 0.000 1.125 780 F CA -0.869 57.271 58.000 0.233 0.000 0.989 780 F CB 2.062 41.238 39.000 0.293 0.000 1.165 780 F HN 0.298 nan 8.300 nan 0.000 0.442 781 V N 2.630 122.804 119.914 0.434 0.000 2.481 781 V HA 0.477 4.597 4.120 -0.001 0.000 0.286 781 V C -0.329 176.013 176.094 0.413 0.000 1.042 781 V CA -1.016 61.502 62.300 0.362 0.000 0.928 781 V CB 1.431 33.371 31.823 0.194 0.000 0.986 781 V HN 0.605 nan 8.190 nan 0.000 0.462 782 L N 4.801 126.207 121.223 0.306 0.000 2.530 782 L HA 0.270 4.610 4.340 -0.001 0.000 0.273 782 L C 0.777 177.604 176.870 -0.072 0.000 1.141 782 L CA 0.749 55.523 54.840 -0.110 0.000 0.905 782 L CB 1.093 43.083 42.059 -0.115 0.000 1.202 782 L HN 0.648 nan 8.230 nan 0.000 0.473 783 V N 3.745 123.586 119.914 -0.122 0.000 3.661 783 V HA 0.295 4.415 4.120 -0.001 0.000 0.271 783 V C -0.455 175.620 176.094 -0.032 0.000 1.315 783 V CA 0.538 62.823 62.300 -0.026 0.000 1.072 783 V CB 0.048 31.892 31.823 0.035 0.000 0.830 783 V HN 0.974 nan 8.190 nan 0.000 0.443 784 D N 0.153 120.488 120.400 -0.110 0.000 2.804 784 D HA 0.252 4.892 4.640 -0.001 0.000 0.209 784 D C -1.229 174.978 176.300 -0.155 0.000 1.314 784 D CA -0.292 53.664 54.000 -0.073 0.000 0.894 784 D CB 0.946 41.764 40.800 0.029 0.000 1.615 784 D HN 0.167 nan 8.370 nan 0.000 0.571 785 N N 3.712 122.327 118.700 -0.141 0.000 2.425 785 N HA 0.613 5.352 4.740 -0.001 0.000 0.289 785 N C -2.161 173.243 175.510 -0.175 0.000 1.074 785 N CA -0.533 52.385 53.050 -0.220 0.000 0.905 785 N CB 1.968 40.349 38.487 -0.177 0.000 1.586 785 N HN 0.255 nan 8.380 nan 0.000 0.490 786 V N 2.470 122.262 119.914 -0.204 0.000 3.155 786 V HA 0.226 4.346 4.120 -0.001 0.000 0.272 786 V C -1.683 174.374 176.094 -0.062 0.000 1.639 786 V CA -0.771 61.461 62.300 -0.113 0.000 1.006 786 V CB 1.998 33.775 31.823 -0.076 0.000 1.244 786 V HN 0.857 nan 8.190 nan 0.000 0.458 787 D N 3.121 123.523 120.400 0.004 0.000 2.340 787 D HA 0.243 4.883 4.640 -0.001 0.000 0.251 787 D C 0.595 177.045 176.300 0.249 0.000 1.080 787 D CA -0.317 53.761 54.000 0.131 0.000 0.971 787 D CB 1.452 42.283 40.800 0.052 0.000 1.137 787 D HN 0.314 nan 8.370 nan 0.000 0.475 788 F N 0.577 120.548 119.950 0.035 0.000 2.163 788 F HA 0.038 4.565 4.527 -0.001 0.000 0.297 788 F C 2.740 178.568 175.800 0.046 0.000 1.094 788 F CA 0.894 58.932 58.000 0.063 0.000 1.290 788 F CB -1.274 37.795 39.000 0.114 0.000 1.017 788 F HN 0.587 nan 8.300 nan 0.000 0.483 789 A N -0.381 122.580 122.820 0.234 0.000 1.948 789 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 789 A C 2.287 179.914 177.584 0.072 0.000 1.177 789 A CA 2.443 54.551 52.037 0.120 0.000 0.636 789 A CB -1.338 17.702 19.000 0.066 0.000 0.815 789 A HN 0.365 nan 8.150 nan 0.000 0.449 790 T N 0.298 114.888 114.554 0.059 0.000 2.674 790 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 790 T C 1.796 176.511 174.700 0.024 0.000 1.039 790 T CA 1.566 63.681 62.100 0.026 0.000 1.150 790 T CB -0.456 68.417 68.868 0.009 0.000 0.864 790 T HN 0.447 nan 8.240 nan 0.000 0.427 791 I N 1.036 121.624 120.570 0.029 0.000 2.194 791 I HA -0.188 3.981 4.170 -0.001 0.000 0.246 791 I C 2.154 178.305 176.117 0.057 0.000 1.093 791 I CA 1.055 62.368 61.300 0.023 0.000 1.355 791 I CB -0.449 37.538 38.000 -0.022 0.000 1.046 791 I HN 0.204 nan 8.210 nan 0.000 0.413 792 I N 0.323 120.927 120.570 0.057 0.000 2.286 792 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 792 I C 2.567 178.675 176.117 -0.015 0.000 1.104 792 I CA 1.368 62.676 61.300 0.013 0.000 1.397 792 I CB -1.322 36.686 38.000 0.013 0.000 1.072 792 I HN 0.266 nan 8.210 nan 0.000 0.417 793 E N 1.700 121.901 120.200 0.002 0.000 2.110 793 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 793 E C 2.220 178.814 176.600 -0.009 0.000 0.988 793 E CA 1.358 57.753 56.400 -0.009 0.000 0.804 793 E CB -0.179 29.520 29.700 -0.002 0.000 0.745 793 E HN 0.322 nan 8.360 nan 0.000 0.458 794 R N -0.591 119.909 120.500 0.000 0.000 2.285 794 R HA 0.082 4.422 4.340 -0.001 0.000 0.213 794 R C 1.959 178.268 176.300 0.014 0.000 1.068 794 R CA 1.006 57.107 56.100 0.001 0.000 1.004 794 R CB 0.029 30.327 30.300 -0.003 0.000 0.873 794 R HN 0.012 nan 8.270 nan 0.000 0.467 795 S N -0.103 115.606 115.700 0.015 0.000 2.492 795 S HA 0.090 4.559 4.470 -0.001 0.000 0.218 795 S C 1.258 175.848 174.600 -0.018 0.000 1.016 795 S CA 0.045 58.262 58.200 0.029 0.000 0.916 795 S CB 0.353 63.536 63.200 -0.029 0.000 0.791 795 S HN 0.218 nan 8.310 nan 0.000 0.513 796 K N 1.842 122.208 120.400 -0.056 0.000 2.015 796 K HA -0.151 4.169 4.320 -0.001 0.000 0.216 796 K C 1.994 178.555 176.600 -0.067 0.000 1.052 796 K CA 1.254 57.493 56.287 -0.080 0.000 0.937 796 K CB -0.194 32.268 32.500 -0.063 0.000 0.719 796 K HN 0.186 nan 8.250 nan 0.000 0.446 797 K N -0.052 120.333 120.400 -0.025 0.000 2.103 797 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 797 K C 2.113 178.711 176.600 -0.003 0.000 1.048 797 K CA 1.321 57.598 56.287 -0.016 0.000 0.930 797 K CB -0.222 32.281 32.500 0.005 0.000 0.716 797 K HN 0.090 nan 8.250 nan 0.000 0.444 798 F N 1.901 121.777 119.950 -0.124 0.000 2.084 798 F HA -0.172 4.354 4.527 -0.001 0.000 0.296 798 F C 1.929 177.597 175.800 -0.221 0.000 1.111 798 F CA 1.080 58.985 58.000 -0.158 0.000 1.224 798 F CB -0.218 38.688 39.000 -0.157 0.000 0.991 798 F HN -0.138 nan 8.300 nan 0.000 0.471 799 I N 0.968 121.312 120.570 -0.377 0.000 2.264 799 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 799 I C 1.791 177.675 176.117 -0.390 0.000 1.111 799 I CA 1.270 62.258 61.300 -0.520 0.000 1.382 799 I CB -1.517 36.262 38.000 -0.368 0.000 1.060 799 I HN 0.288 nan 8.210 nan 0.000 0.418 800 N N 0.615 119.161 118.700 -0.257 0.000 2.376 800 N HA -0.020 4.720 4.740 -0.001 0.000 0.177 800 N C 1.597 176.999 175.510 -0.180 0.000 1.024 800 N CA 0.983 53.922 53.050 -0.185 0.000 0.893 800 N CB 0.150 38.563 38.487 -0.123 0.000 0.980 800 N HN 0.383 nan 8.380 nan 0.000 0.439 801 G N 0.392 109.070 108.800 -0.203 0.000 2.964 801 G HA2 0.294 4.253 3.960 -0.001 0.000 0.191 801 G HA3 0.294 4.253 3.960 -0.001 0.000 0.191 801 G C 1.087 175.861 174.900 -0.210 0.000 1.978 801 G CA 0.572 45.578 45.100 -0.156 0.000 0.861 801 G HN 0.227 nan 8.290 nan 0.000 0.584 802 A N 0.326 123.035 122.820 -0.183 0.000 2.168 802 A HA 0.127 4.447 4.320 -0.001 0.000 0.215 802 A C 2.467 179.901 177.584 -0.250 0.000 1.152 802 A CA 1.983 53.947 52.037 -0.122 0.000 0.716 802 A CB -0.639 18.388 19.000 0.045 0.000 0.794 802 A HN 0.871 nan 8.150 nan 0.000 0.465 803 S N -0.941 114.329 115.700 -0.717 0.000 2.500 803 S HA -0.130 4.340 4.470 -0.001 0.000 0.239 803 S C 1.592 176.055 174.600 -0.229 0.000 0.989 803 S CA 1.640 59.343 58.200 -0.828 0.000 0.951 803 S CB -1.038 61.160 63.200 -1.671 0.000 0.759 803 S HN 0.447 nan 8.310 nan 0.000 0.523 804 T N 2.674 117.120 114.554 -0.180 0.000 2.849 804 T HA 0.033 4.382 4.350 -0.001 0.000 0.270 804 T C 1.581 176.285 174.700 0.005 0.000 1.066 804 T CA 1.333 63.401 62.100 -0.054 0.000 1.130 804 T CB -0.363 68.465 68.868 -0.067 0.000 0.864 804 T HN 0.374 nan 8.240 nan 0.000 0.481 805 M N 0.770 120.375 119.600 0.008 0.000 2.630 805 M HA 0.151 4.631 4.480 -0.001 0.000 0.254 805 M C 0.792 177.136 176.300 0.073 0.000 1.092 805 M CA 0.558 55.881 55.300 0.038 0.000 1.087 805 M CB -0.644 31.980 32.600 0.040 0.000 1.453 805 M HN 0.076 nan 8.290 nan 0.000 0.509 806 E N 1.414 121.688 120.200 0.124 0.000 2.360 806 E HA 0.018 4.367 4.350 -0.001 0.000 0.269 806 E C 0.184 176.824 176.600 0.066 0.000 1.022 806 E CA 0.292 56.770 56.400 0.129 0.000 0.887 806 E CB 0.892 30.720 29.700 0.213 0.000 0.990 806 E HN 0.169 nan 8.360 nan 0.000 0.426 807 D N 1.938 122.361 120.400 0.039 0.000 2.422 807 D HA -0.038 4.601 4.640 -0.001 0.000 0.218 807 D C 0.395 176.696 176.300 0.001 0.000 1.047 807 D CA -0.035 53.976 54.000 0.019 0.000 0.885 807 D CB 0.353 41.163 40.800 0.018 0.000 1.035 807 D HN 0.144 nan 8.370 nan 0.000 0.502 808 R N 2.363 122.856 120.500 -0.012 0.000 2.513 808 R HA -0.014 4.326 4.340 -0.001 0.000 0.333 808 R C -1.813 174.456 176.300 -0.053 0.000 0.925 808 R CA -0.705 55.374 56.100 -0.035 0.000 1.072 808 R CB 0.386 30.648 30.300 -0.063 0.000 0.914 808 R HN -0.090 nan 8.270 nan 0.000 0.408 809 P HA -0.262 nan 4.420 nan 0.000 0.216 809 P C 0.732 178.005 177.300 -0.045 0.000 1.157 809 P CA 2.176 65.261 63.100 -0.025 0.000 0.880 809 P CB 0.035 31.732 31.700 -0.006 0.000 0.791 810 S N -0.900 114.762 115.700 -0.062 0.000 2.343 810 S HA -0.190 4.280 4.470 -0.001 0.000 0.219 810 S C 2.094 176.600 174.600 -0.157 0.000 1.033 810 S CA 2.272 60.423 58.200 -0.083 0.000 1.014 810 S CB -2.271 60.879 63.200 -0.084 0.000 0.915 810 S HN 0.325 nan 8.310 nan 0.000 0.435 811 T N 0.502 114.888 114.554 -0.279 0.000 2.788 811 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 811 T C 1.991 176.392 174.700 -0.499 0.000 1.044 811 T CA 0.795 62.620 62.100 -0.459 0.000 1.139 811 T CB -0.527 68.020 68.868 -0.534 0.000 0.867 811 T HN 0.202 nan 8.240 nan 0.000 0.454 812 R N 1.824 122.172 120.500 -0.254 0.000 2.133 812 R HA -0.151 4.189 4.340 -0.001 0.000 0.245 812 R C 2.148 178.422 176.300 -0.044 0.000 1.137 812 R CA 2.309 58.350 56.100 -0.098 0.000 0.947 812 R CB -0.877 29.405 30.300 -0.030 0.000 0.865 812 R HN 0.628 nan 8.270 nan 0.000 0.437 813 N N -0.524 118.158 118.700 -0.029 0.000 2.446 813 N HA -0.084 4.655 4.740 -0.001 0.000 0.179 813 N C 1.335 176.883 175.510 0.063 0.000 1.054 813 N CA 0.275 53.337 53.050 0.019 0.000 0.905 813 N CB -0.103 38.396 38.487 0.020 0.000 0.973 813 N HN 0.125 nan 8.380 nan 0.000 0.448 814 F N 0.886 120.758 119.950 -0.131 0.000 2.113 814 F HA 0.010 4.537 4.527 -0.001 0.000 0.297 814 F C 1.491 177.344 175.800 0.088 0.000 1.103 814 F CA 1.296 59.252 58.000 -0.074 0.000 1.248 814 F CB -0.400 38.474 39.000 -0.210 0.000 0.999 814 F HN -0.036 nan 8.300 nan 0.000 0.475 815 F N 0.662 120.589 119.950 -0.039 0.000 2.134 815 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 815 F C 2.513 178.208 175.800 -0.175 0.000 1.097 815 F CA 0.784 58.684 58.000 -0.168 0.000 1.264 815 F CB -0.522 38.435 39.000 -0.072 0.000 1.001 815 F HN -0.020 nan 8.300 nan 0.000 0.479 816 E N 0.828 121.077 120.200 0.082 0.000 2.070 816 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 816 E C 2.314 178.895 176.600 -0.031 0.000 1.004 816 E CA 1.304 57.712 56.400 0.013 0.000 0.805 816 E CB -0.611 29.098 29.700 0.015 0.000 0.744 816 E HN 0.478 nan 8.360 nan 0.000 0.451 817 L N 1.083 122.279 121.223 -0.045 0.000 2.093 817 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 817 L C 2.219 179.022 176.870 -0.112 0.000 1.085 817 L CA 0.837 55.640 54.840 -0.062 0.000 0.755 817 L CB -0.321 41.713 42.059 -0.042 0.000 0.904 817 L HN 0.107 nan 8.230 nan 0.000 0.435 818 N N -0.164 118.423 118.700 -0.189 0.000 2.300 818 N HA -0.151 4.588 4.740 -0.001 0.000 0.179 818 N C 1.920 177.309 175.510 -0.201 0.000 1.016 818 N CA 0.743 53.648 53.050 -0.241 0.000 0.876 818 N CB -0.013 38.236 38.487 -0.397 0.000 0.979 818 N HN 0.258 nan 8.380 nan 0.000 0.432 819 R N 0.594 120.999 120.500 -0.159 0.000 2.096 819 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 819 R C 2.127 178.366 176.300 -0.102 0.000 1.127 819 R CA 1.610 57.628 56.100 -0.137 0.000 0.968 819 R CB -0.377 29.857 30.300 -0.110 0.000 0.861 819 R HN 0.150 nan 8.270 nan 0.000 0.440 820 G N -0.579 108.172 108.800 -0.081 0.000 2.430 820 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.216 820 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.216 820 G C 1.430 176.294 174.900 -0.061 0.000 1.146 820 G CA 0.505 45.570 45.100 -0.059 0.000 0.793 820 G HN 0.445 nan 8.290 nan 0.000 0.537 821 A N 1.934 124.707 122.820 -0.078 0.000 1.841 821 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 821 A C 2.430 179.969 177.584 -0.075 0.000 1.199 821 A CA 1.865 53.856 52.037 -0.077 0.000 0.621 821 A CB -0.678 18.265 19.000 -0.095 0.000 0.835 821 A HN 0.762 nan 8.150 nan 0.000 0.445 822 I N -2.506 118.005 120.570 -0.098 0.000 2.567 822 I HA -0.141 4.028 4.170 -0.001 0.000 0.257 822 I C 2.005 178.083 176.117 -0.064 0.000 1.184 822 I CA 2.330 63.578 61.300 -0.086 0.000 1.451 822 I CB -0.254 37.677 38.000 -0.115 0.000 1.089 822 I HN 0.353 nan 8.210 nan 0.000 0.441 823 K N 0.952 121.315 120.400 -0.062 0.000 2.426 823 K HA 0.050 4.370 4.320 -0.001 0.000 0.193 823 K C 0.415 176.995 176.600 -0.033 0.000 1.028 823 K CA -0.041 56.218 56.287 -0.048 0.000 1.047 823 K CB 0.119 32.588 32.500 -0.051 0.000 0.821 823 K HN 0.432 nan 8.250 nan 0.000 0.513 824 C N 3.614 122.894 119.300 -0.033 0.000 2.520 824 C HA 0.205 4.664 4.460 -0.001 0.000 0.369 824 C C -0.144 174.839 174.990 -0.013 0.000 1.244 824 C CA -0.722 58.283 59.018 -0.021 0.000 1.677 824 C CB -0.952 26.773 27.740 -0.025 0.000 2.324 824 C HN 0.375 nan 8.230 nan 0.000 0.557 825 E N 2.319 122.515 120.200 -0.006 0.000 2.254 825 E HA 0.545 4.895 4.350 -0.001 0.000 0.261 825 E C 1.069 177.675 176.600 0.009 0.000 1.051 825 E CA 0.514 56.915 56.400 0.001 0.000 0.902 825 E CB 1.113 30.813 29.700 -0.000 0.000 1.168 825 E HN 0.985 nan 8.360 nan 0.000 0.423 826 G N -0.192 108.617 108.800 0.015 0.000 2.258 826 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.233 826 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.233 826 G C 0.263 175.183 174.900 0.034 0.000 1.006 826 G CA 0.260 45.374 45.100 0.023 0.000 0.620 826 G HN 0.286 nan 8.290 nan 0.000 0.511 827 L N 0.830 122.073 121.223 0.034 0.000 2.431 827 L HA 0.494 4.834 4.340 -0.001 0.000 0.260 827 L C 0.515 177.428 176.870 0.071 0.000 1.098 827 L CA -0.621 54.248 54.840 0.049 0.000 0.800 827 L CB 0.541 42.616 42.059 0.026 0.000 1.210 827 L HN -0.018 nan 8.230 nan 0.000 0.465 828 D N -0.041 120.427 120.400 0.114 0.000 2.424 828 D HA 0.049 4.689 4.640 -0.001 0.000 0.220 828 D C 1.726 178.120 176.300 0.157 0.000 1.150 828 D CA 0.149 54.255 54.000 0.177 0.000 0.831 828 D CB 0.812 41.794 40.800 0.303 0.000 0.981 828 D HN 0.209 nan 8.370 nan 0.000 0.500 829 V N 1.324 121.284 119.914 0.075 0.000 2.282 829 V HA -0.299 3.821 4.120 -0.001 0.000 0.249 829 V C 2.592 178.705 176.094 0.032 0.000 1.057 829 V CA 1.968 64.283 62.300 0.025 0.000 1.032 829 V CB -0.349 31.471 31.823 -0.004 0.000 0.645 829 V HN 0.274 nan 8.190 nan 0.000 0.447 830 E N -0.269 119.959 120.200 0.047 0.000 2.085 830 E HA -0.327 4.022 4.350 -0.001 0.000 0.194 830 E C 1.932 178.568 176.600 0.060 0.000 0.994 830 E CA 1.917 58.345 56.400 0.047 0.000 0.801 830 E CB -0.137 29.587 29.700 0.040 0.000 0.743 830 E HN 0.734 nan 8.360 nan 0.000 0.453 831 D N -0.520 119.937 120.400 0.096 0.000 2.149 831 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 831 D C 1.962 178.335 176.300 0.121 0.000 0.972 831 D CA 0.607 54.690 54.000 0.139 0.000 0.835 831 D CB -0.021 40.934 40.800 0.259 0.000 0.966 831 D HN 0.161 nan 8.370 nan 0.000 0.476 832 L N 0.371 121.568 121.223 -0.043 0.000 2.083 832 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 832 L C 1.848 178.711 176.870 -0.012 0.000 1.083 832 L CA 1.492 56.125 54.840 -0.344 0.000 0.752 832 L CB -0.627 41.068 42.059 -0.608 0.000 0.899 832 L HN 0.195 nan 8.230 nan 0.000 0.433 833 L N -0.460 120.804 121.223 0.068 0.000 2.191 833 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 833 L C 2.517 179.453 176.870 0.110 0.000 1.103 833 L CA 1.285 56.223 54.840 0.164 0.000 0.769 833 L CB -0.737 41.418 42.059 0.159 0.000 0.908 833 L HN 0.517 nan 8.230 nan 0.000 0.438 834 S N -1.552 114.154 115.700 0.010 0.000 2.507 834 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 834 S C 1.547 175.984 174.600 -0.272 0.000 0.988 834 S CA 0.565 58.697 58.200 -0.113 0.000 0.944 834 S CB -0.536 62.553 63.200 -0.184 0.000 0.762 834 S HN 0.445 nan 8.310 nan 0.000 0.526 835 Y N 0.234 120.426 120.300 -0.180 0.000 2.490 835 Y HA 0.352 4.901 4.550 -0.001 0.000 0.281 835 Y C 0.179 175.811 175.900 -0.445 0.000 1.174 835 Y CA -0.383 57.531 58.100 -0.311 0.000 1.295 835 Y CB -0.116 38.088 38.460 -0.427 0.000 1.062 835 Y HN 0.273 nan 8.280 nan 0.000 0.522 836 Y N 0.010 120.205 120.300 -0.175 0.000 2.360 836 Y HA 0.490 5.039 4.550 -0.001 0.000 0.337 836 Y C 0.004 175.773 175.900 -0.219 0.000 1.039 836 Y CA -1.511 56.334 58.100 -0.425 0.000 1.109 836 Y CB 1.442 39.202 38.460 -1.167 0.000 1.201 836 Y HN -0.289 nan 8.280 nan 0.000 0.458 837 V N 0.750 120.692 119.914 0.047 0.000 2.876 837 V HA 0.756 4.876 4.120 -0.001 0.000 0.312 837 V C -1.078 175.069 176.094 0.089 0.000 1.085 837 V CA -1.044 61.288 62.300 0.053 0.000 0.945 837 V CB 1.520 33.186 31.823 -0.262 0.000 1.017 837 V HN 0.437 nan 8.190 nan 0.000 0.428 838 V N 3.912 123.803 119.914 -0.038 0.000 2.439 838 V HA 0.517 4.637 4.120 -0.001 0.000 0.282 838 V C -0.873 174.968 176.094 -0.421 0.000 1.039 838 V CA -0.246 61.974 62.300 -0.133 0.000 0.913 838 V CB 1.102 32.852 31.823 -0.120 0.000 0.983 838 V HN 0.861 nan 8.190 nan 0.000 0.460 839 Y N 2.874 123.073 120.300 -0.168 0.000 2.364 839 Y HA 0.681 5.230 4.550 -0.001 0.000 0.340 839 Y C -0.086 175.580 175.900 -0.389 0.000 0.975 839 Y CA -0.906 56.982 58.100 -0.352 0.000 1.089 839 Y CB 2.171 40.374 38.460 -0.428 0.000 1.192 839 Y HN 0.336 nan 8.280 nan 0.000 0.454 840 V N 4.681 124.383 119.914 -0.354 0.000 2.483 840 V HA 0.420 4.540 4.120 -0.001 0.000 0.297 840 V C -0.853 174.965 176.094 -0.461 0.000 1.027 840 V CA -1.108 60.982 62.300 -0.350 0.000 0.855 840 V CB 1.159 32.751 31.823 -0.386 0.000 0.995 840 V HN 0.545 nan 8.190 nan 0.000 0.424 841 F N 1.950 121.848 119.950 -0.088 0.000 2.492 841 F HA 0.661 5.187 4.527 -0.001 0.000 0.327 841 F C 0.593 176.489 175.800 0.160 0.000 1.079 841 F CA -0.364 57.657 58.000 0.035 0.000 0.967 841 F CB 2.227 41.226 39.000 -0.000 0.000 1.169 841 F HN 0.420 nan 8.300 nan 0.000 0.472 842 S N 2.344 118.299 115.700 0.425 0.000 2.519 842 S HA 0.372 4.841 4.470 -0.001 0.000 0.309 842 S C -0.833 173.936 174.600 0.282 0.000 1.100 842 S CA -0.776 57.602 58.200 0.298 0.000 1.059 842 S CB 0.702 64.005 63.200 0.172 0.000 1.008 842 S HN 0.481 nan 8.310 nan 0.000 0.478 843 K N 3.750 124.255 120.400 0.175 0.000 2.402 843 K HA 0.161 4.481 4.320 -0.001 0.000 0.285 843 K C 0.439 176.966 176.600 -0.120 0.000 1.054 843 K CA -0.081 56.069 56.287 -0.228 0.000 1.001 843 K CB 0.188 32.542 32.500 -0.243 0.000 0.946 843 K HN 0.705 nan 8.250 nan 0.000 0.473 844 R N 0.000 120.408 120.500 -0.153 0.000 2.786 844 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 844 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 844 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 844 R HN 0.000 nan 8.270 nan 0.000 0.535