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 1rne_1_A DATA FIRST_RESID -1 DATA SEQUENCE NTTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcSYT DATA SEQUENCE AcVYHKLFDA SDSSSYKHNG TELTLRYSTG TVSGFLSQDI ITVGGITVTX DATA SEQUENCE QMFGEVTEMP ALPFMLAEFD GVVGMGFIEQ AIGRVTPIFD NIISQGVLKE DATA SEQUENCE DVFSFYYNRD XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFXDYVVK DATA SEQUENCE cNEGPTLPDI SFHLGGKEYT LTSADYVFQE SYLcTLAIHA MDIPPPTGPT DATA SEQUENCE WALGATFIRK FYTEFDRRNN RIGFALAR 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.521 175.510 0.019 0.000 1.280 -1 N CA 0.000 53.059 53.050 0.015 0.000 0.885 -1 N CB 0.000 38.495 38.487 0.013 0.000 1.341 0 T N 0.550 115.117 114.554 0.021 0.000 2.908 0 T HA 0.705 5.055 4.350 0.001 0.000 0.290 0 T C -1.113 173.611 174.700 0.039 0.000 1.034 0 T CA -0.249 61.867 62.100 0.025 0.000 1.010 0 T CB 1.774 70.653 68.868 0.019 0.000 1.068 0 T HN 0.390 nan 8.240 nan 0.000 0.481 1 T N 1.794 116.373 114.554 0.042 0.000 3.011 1 T HA 0.590 4.940 4.350 0.001 0.000 0.303 1 T C -0.691 174.035 174.700 0.043 0.000 0.997 1 T CA -0.632 61.500 62.100 0.054 0.000 1.007 1 T CB 1.472 70.374 68.868 0.056 0.000 1.017 1 T HN 0.467 nan 8.240 nan 0.000 0.443 2 S N 1.964 117.689 115.700 0.042 0.000 2.536 2 S HA 0.821 5.291 4.470 0.001 0.000 0.298 2 S C -0.256 174.352 174.600 0.014 0.000 1.083 2 S CA -0.873 57.342 58.200 0.025 0.000 0.995 2 S CB 1.612 64.821 63.200 0.016 0.000 1.058 2 S HN 0.863 nan 8.310 nan 0.000 0.488 3 S N 0.953 116.658 115.700 0.008 0.000 2.532 3 S HA 0.810 5.281 4.470 0.001 0.000 0.301 3 S C -0.997 173.587 174.600 -0.027 0.000 1.083 3 S CA -0.668 57.531 58.200 -0.001 0.000 1.025 3 S CB 1.300 64.522 63.200 0.038 0.000 1.056 3 S HN 0.395 nan 8.310 nan 0.000 0.494 4 V N 3.534 123.402 119.914 -0.076 0.000 2.409 4 V HA 0.389 4.509 4.120 0.001 0.000 0.290 4 V C -0.321 175.750 176.094 -0.038 0.000 1.017 4 V CA -0.677 61.571 62.300 -0.087 0.000 0.841 4 V CB 1.143 32.827 31.823 -0.233 0.000 1.003 4 V HN 0.926 nan 8.190 nan 0.000 0.426 5 I N 5.987 126.573 120.570 0.027 0.000 2.471 5 I HA 0.256 4.427 4.170 0.001 0.000 0.286 5 I C -0.124 176.037 176.117 0.073 0.000 1.079 5 I CA 0.254 61.590 61.300 0.060 0.000 1.398 5 I CB 0.597 38.637 38.000 0.067 0.000 1.403 5 I HN 0.394 nan 8.210 nan 0.000 0.530 6 L N 5.614 126.886 121.223 0.082 0.000 2.334 6 L HA 0.551 4.891 4.340 0.001 0.000 0.270 6 L C -0.001 176.861 176.870 -0.014 0.000 1.018 6 L CA -0.676 54.213 54.840 0.081 0.000 0.811 6 L CB 1.730 43.896 42.059 0.178 0.000 1.271 6 L HN 0.452 nan 8.230 nan 0.000 0.443 7 T N 0.868 115.299 114.554 -0.205 0.000 2.779 7 T HA 0.237 4.588 4.350 0.001 0.000 0.280 7 T C -0.385 173.989 174.700 -0.544 0.000 0.987 7 T CA -0.472 61.397 62.100 -0.385 0.000 0.966 7 T CB 0.962 69.471 68.868 -0.598 0.000 0.933 7 T HN 0.375 nan 8.240 nan 0.000 0.442 8 N N 2.425 120.898 118.700 -0.378 0.000 2.422 8 N HA 0.160 4.901 4.740 0.001 0.000 0.266 8 N C -1.599 173.696 175.510 -0.359 0.000 1.007 8 N CA -0.498 52.220 53.050 -0.554 0.000 0.941 8 N CB 0.468 38.742 38.487 -0.354 0.000 1.115 8 N HN 0.606 nan 8.380 nan 0.000 0.492 9 Y N 5.406 125.415 120.300 -0.485 0.000 2.478 9 Y HA 0.301 4.852 4.550 0.001 0.000 0.329 9 Y C 0.659 176.410 175.900 -0.249 0.000 0.967 9 Y CA -0.451 57.517 58.100 -0.220 0.000 1.255 9 Y CB 0.266 38.744 38.460 0.030 0.000 1.103 9 Y HN 0.679 nan 8.280 nan 0.000 0.497 10 M N 4.645 123.897 119.600 -0.579 0.000 2.612 10 M HA -0.378 4.103 4.480 0.001 0.000 0.194 10 M C -0.074 175.983 176.300 -0.405 0.000 0.530 10 M CA 1.504 56.461 55.300 -0.573 0.000 0.548 10 M CB -1.013 31.076 32.600 -0.852 0.000 2.013 10 M HN 0.787 nan 8.290 nan 0.000 0.711 11 D N -2.051 118.152 120.400 -0.327 0.000 3.079 11 D HA -0.175 4.465 4.640 0.001 0.000 0.214 11 D C 1.065 177.356 176.300 -0.014 0.000 1.145 11 D CA 1.968 55.897 54.000 -0.119 0.000 0.958 11 D CB -1.187 39.701 40.800 0.147 0.000 1.117 11 D HN 0.847 nan 8.370 nan 0.000 0.416 12 T N -4.457 110.002 114.554 -0.158 0.000 2.986 12 T HA 0.236 4.587 4.350 0.001 0.000 0.264 12 T C 0.469 175.174 174.700 0.007 0.000 0.964 12 T CA -0.190 61.910 62.100 -0.001 0.000 0.895 12 T CB 0.753 69.610 68.868 -0.019 0.000 1.163 12 T HN 0.106 nan 8.240 nan 0.000 0.517 13 Q N 0.472 120.209 119.800 -0.104 0.000 2.269 13 Q HA 0.433 4.773 4.340 0.001 0.000 0.263 13 Q C -2.075 173.782 176.000 -0.239 0.000 0.983 13 Q CA -0.643 55.197 55.803 0.062 0.000 0.777 13 Q CB 2.125 31.123 28.738 0.433 0.000 1.273 13 Q HN 0.423 nan 8.270 nan 0.000 0.440 14 Y N 2.537 122.782 120.300 -0.092 0.000 2.402 14 Y HA 0.394 4.945 4.550 0.001 0.000 0.332 14 Y C -0.735 175.174 175.900 0.016 0.000 0.960 14 Y CA -0.847 57.122 58.100 -0.218 0.000 1.228 14 Y CB 0.738 38.866 38.460 -0.555 0.000 1.120 14 Y HN 0.473 nan 8.280 nan 0.000 0.491 15 Y N 0.180 120.555 120.300 0.125 0.000 2.576 15 Y HA 1.019 5.570 4.550 0.001 0.000 0.346 15 Y C -0.060 175.951 175.900 0.186 0.000 1.018 15 Y CA -1.831 56.341 58.100 0.119 0.000 1.050 15 Y CB 1.484 39.981 38.460 0.062 0.000 1.280 15 Y HN 0.582 nan 8.280 nan 0.000 0.474 16 G N 0.169 109.221 108.800 0.421 0.000 2.949 16 G HA2 0.628 4.588 3.960 0.001 0.000 0.285 16 G HA3 0.628 4.588 3.960 0.001 0.000 0.285 16 G C -1.701 173.378 174.900 0.299 0.000 1.395 16 G CA -1.253 44.072 45.100 0.375 0.000 0.901 16 G HN 0.624 nan 8.290 nan 0.000 0.519 17 E N -0.452 119.894 120.200 0.243 0.000 2.212 17 E HA 0.548 4.899 4.350 0.001 0.000 0.268 17 E C -0.621 176.074 176.600 0.158 0.000 0.902 17 E CA -0.551 55.949 56.400 0.166 0.000 0.779 17 E CB 2.685 32.456 29.700 0.118 0.000 1.172 17 E HN 0.599 nan 8.360 nan 0.000 0.409 18 I N -2.499 118.141 120.570 0.117 0.000 3.042 18 I HA 0.800 4.971 4.170 0.001 0.000 0.310 18 I C -0.239 175.931 176.117 0.089 0.000 1.117 18 I CA -1.175 60.181 61.300 0.093 0.000 1.003 18 I CB 2.382 40.407 38.000 0.041 0.000 1.228 18 I HN 0.485 nan 8.210 nan 0.000 0.443 19 G N 3.947 112.784 108.800 0.062 0.000 2.530 19 G HA2 0.754 4.715 3.960 0.001 0.000 0.316 19 G HA3 0.754 4.715 3.960 0.001 0.000 0.316 19 G C -1.118 173.807 174.900 0.042 0.000 1.298 19 G CA -0.696 44.445 45.100 0.068 0.000 0.948 19 G HN 0.602 nan 8.290 nan 0.000 0.486 20 I N 1.434 122.060 120.570 0.094 0.000 2.545 20 I HA 0.728 4.898 4.170 0.001 0.000 0.292 20 I C 0.678 176.893 176.117 0.164 0.000 1.040 20 I CA -0.417 60.883 61.300 0.000 0.000 1.068 20 I CB 1.975 39.817 38.000 -0.263 0.000 1.251 20 I HN 1.022 nan 8.210 nan 0.000 0.424 21 G N 3.922 112.807 108.800 0.141 0.000 2.757 21 G HA2 -0.114 3.846 3.960 0.001 0.000 0.638 21 G HA3 -0.114 3.846 3.960 0.001 0.000 0.638 21 G C -0.647 174.353 174.900 0.167 0.000 1.344 21 G CA -0.793 44.458 45.100 0.251 0.000 0.855 21 G HN 0.643 nan 8.290 nan 0.000 0.537 22 T N 3.102 117.753 114.554 0.162 0.000 2.965 22 T HA 0.636 4.986 4.350 0.001 0.000 0.306 22 T C -2.520 172.237 174.700 0.096 0.000 0.991 22 T CA -0.528 61.638 62.100 0.110 0.000 1.001 22 T CB 2.454 71.382 68.868 0.099 0.000 0.984 22 T HN 0.629 nan 8.240 nan 0.000 0.446 23 P HA 0.269 nan 4.420 nan 0.000 0.269 23 P C -2.700 174.646 177.300 0.078 0.000 1.215 23 P CA -1.606 61.530 63.100 0.061 0.000 0.780 23 P CB -0.603 31.120 31.700 0.039 0.000 0.898 24 P HA 0.097 nan 4.420 nan 0.000 0.266 24 P C -0.616 176.727 177.300 0.072 0.000 1.195 24 P CA 0.400 63.548 63.100 0.079 0.000 0.768 24 P CB 0.344 32.075 31.700 0.051 0.000 0.838 25 Q N 0.772 120.648 119.800 0.127 0.000 2.333 25 Q HA 0.375 4.716 4.340 0.001 0.000 0.265 25 Q C -0.042 175.919 176.000 -0.066 0.000 0.989 25 Q CA -0.604 55.239 55.803 0.067 0.000 0.842 25 Q CB 1.333 30.270 28.738 0.330 0.000 1.262 25 Q HN 0.460 nan 8.270 nan 0.000 0.451 26 T N -0.308 114.050 114.554 -0.326 0.000 2.806 26 T HA 0.649 5.000 4.350 0.001 0.000 0.290 26 T C -0.496 173.782 174.700 -0.703 0.000 0.966 26 T CA -0.318 61.591 62.100 -0.320 0.000 1.060 26 T CB 0.337 69.120 68.868 -0.142 0.000 0.927 26 T HN 0.250 nan 8.240 nan 0.000 0.485 27 F N 0.792 120.730 119.950 -0.021 0.000 2.588 27 F HA 0.542 5.069 4.527 0.001 0.000 0.314 27 F C 0.422 176.195 175.800 -0.046 0.000 1.069 27 F CA -1.212 56.760 58.000 -0.046 0.000 0.931 27 F CB 2.487 41.423 39.000 -0.106 0.000 1.260 27 F HN 0.444 nan 8.300 nan 0.000 0.465 28 K N 2.453 122.932 120.400 0.132 0.000 2.213 28 K HA 0.728 5.049 4.320 0.001 0.000 0.270 28 K C -1.161 175.443 176.600 0.006 0.000 1.002 28 K CA -0.721 55.619 56.287 0.088 0.000 0.868 28 K CB 1.909 34.431 32.500 0.037 0.000 1.093 28 K HN 0.480 nan 8.250 nan 0.000 0.454 29 V N -0.672 119.187 119.914 -0.093 0.000 3.078 29 V HA 0.529 4.649 4.120 0.001 0.000 0.311 29 V C -0.431 175.388 176.094 -0.459 0.000 1.138 29 V CA -1.124 60.966 62.300 -0.351 0.000 1.007 29 V CB 1.787 33.264 31.823 -0.577 0.000 1.045 29 V HN 0.360 nan 8.190 nan 0.000 0.432 30 V N 2.073 121.615 119.914 -0.620 0.000 2.644 30 V HA 0.502 4.622 4.120 0.001 0.000 0.295 30 V C -0.606 175.188 176.094 -0.500 0.000 1.053 30 V CA -0.099 61.921 62.300 -0.467 0.000 0.987 30 V CB 1.425 32.813 31.823 -0.723 0.000 1.006 30 V HN 0.737 nan 8.190 nan 0.000 0.472 31 F N 2.694 122.644 119.950 0.000 0.000 2.332 31 F HA 0.374 4.902 4.527 0.001 0.000 0.368 31 F C 0.153 175.938 175.800 -0.025 0.000 1.110 31 F CA -0.641 57.370 58.000 0.018 0.000 1.087 31 F CB 1.088 40.197 39.000 0.182 0.000 1.235 31 F HN 0.444 nan 8.300 nan 0.000 0.470 32 D N 1.781 122.185 120.400 0.008 0.000 2.329 32 D HA 0.141 4.782 4.640 0.001 0.000 0.232 32 D C 0.952 177.211 176.300 -0.068 0.000 1.088 32 D CA -0.396 53.578 54.000 -0.043 0.000 0.835 32 D CB 1.283 42.075 40.800 -0.013 0.000 1.078 32 D HN 0.533 nan 8.370 nan 0.000 0.495 33 T N 0.213 114.647 114.554 -0.200 0.000 3.160 33 T HA 0.144 4.494 4.350 0.001 0.000 0.257 33 T C 1.507 176.280 174.700 0.122 0.000 1.147 33 T CA 0.159 62.152 62.100 -0.178 0.000 1.064 33 T CB 0.094 68.553 68.868 -0.680 0.000 0.949 33 T HN 0.343 nan 8.240 nan 0.000 0.526 34 G N 0.814 109.680 108.800 0.111 0.000 3.088 34 G HA2 0.416 4.376 3.960 0.001 0.000 0.217 34 G HA3 0.416 4.376 3.960 0.001 0.000 0.217 34 G C 0.381 175.405 174.900 0.208 0.000 1.159 34 G CA 0.172 45.382 45.100 0.183 0.000 0.760 34 G HN 0.771 nan 8.290 nan 0.000 0.550 35 S N -1.978 113.843 115.700 0.203 0.000 2.705 35 S HA 0.642 5.112 4.470 0.001 0.000 0.280 35 S C -0.003 174.700 174.600 0.171 0.000 1.174 35 S CA -0.040 58.284 58.200 0.207 0.000 0.823 35 S CB 1.728 65.113 63.200 0.308 0.000 1.162 35 S HN -0.059 nan 8.310 nan 0.000 0.487 36 S N 0.144 115.933 115.700 0.148 0.000 2.787 36 S HA 0.366 4.836 4.470 0.001 0.000 0.255 36 S C -0.290 174.376 174.600 0.111 0.000 1.051 36 S CA -0.411 57.863 58.200 0.123 0.000 1.124 36 S CB -0.251 63.021 63.200 0.120 0.000 1.104 36 S HN 0.695 nan 8.310 nan 0.000 0.623 37 N N 1.027 119.809 118.700 0.137 0.000 2.476 37 N HA 0.547 5.288 4.740 0.001 0.000 0.275 37 N C -0.836 174.765 175.510 0.153 0.000 1.190 37 N CA -0.405 52.729 53.050 0.141 0.000 0.977 37 N CB 0.863 39.439 38.487 0.148 0.000 1.200 37 N HN -0.101 nan 8.380 nan 0.000 0.515 38 V N 1.719 121.710 119.914 0.128 0.000 2.513 38 V HA 0.620 4.741 4.120 0.001 0.000 0.299 38 V C -0.712 175.485 176.094 0.172 0.000 1.035 38 V CA -0.573 61.756 62.300 0.049 0.000 0.889 38 V CB 0.649 32.481 31.823 0.015 0.000 0.988 38 V HN 0.685 nan 8.190 nan 0.000 0.440 39 W N 4.719 125.981 121.300 -0.063 0.000 3.137 39 W HA 0.847 5.507 4.660 0.001 0.000 0.324 39 W C -1.801 174.598 176.519 -0.200 0.000 1.253 39 W CA -1.068 56.219 57.345 -0.096 0.000 1.183 39 W CB 1.209 30.606 29.460 -0.104 0.000 1.424 39 W HN 0.603 nan 8.180 nan 0.000 0.566 40 V N -2.340 117.614 119.914 0.065 0.000 3.216 40 V HA 0.710 4.831 4.120 0.001 0.000 0.302 40 V C -3.008 173.101 176.094 0.024 0.000 1.286 40 V CA -2.652 59.496 62.300 -0.253 0.000 1.048 40 V CB 1.736 33.028 31.823 -0.885 0.000 1.081 40 V HN 0.359 nan 8.190 nan 0.000 0.442 41 P HA 0.410 nan 4.420 nan 0.000 0.278 41 P C -0.513 176.854 177.300 0.112 0.000 1.238 41 P CA 0.118 63.266 63.100 0.079 0.000 0.794 41 P CB 1.385 33.147 31.700 0.103 0.000 0.955 42 S N 0.679 116.428 115.700 0.081 0.000 2.654 42 S HA 0.253 4.724 4.470 0.001 0.000 0.283 42 S C 1.417 176.090 174.600 0.123 0.000 1.180 42 S CA -0.356 57.925 58.200 0.136 0.000 1.021 42 S CB 0.381 63.618 63.200 0.062 0.000 1.018 42 S HN 0.284 nan 8.310 nan 0.000 0.532 43 S N 1.519 117.287 115.700 0.113 0.000 2.423 43 S HA -0.054 4.417 4.470 0.001 0.000 0.231 43 S C 1.585 176.226 174.600 0.069 0.000 1.014 43 S CA 0.727 58.963 58.200 0.060 0.000 0.965 43 S CB -0.076 63.122 63.200 -0.004 0.000 0.785 43 S HN 0.649 nan 8.310 nan 0.000 0.495 44 K N 0.267 120.732 120.400 0.109 0.000 2.569 44 K HA 0.169 4.490 4.320 0.001 0.000 0.193 44 K C 0.404 177.070 176.600 0.110 0.000 1.026 44 K CA -0.120 56.238 56.287 0.118 0.000 1.093 44 K CB -1.154 31.461 32.500 0.192 0.000 0.849 44 K HN 0.522 nan 8.250 nan 0.000 0.509 45 c N 0.749 119.403 118.600 0.089 0.000 2.514 45 c HA 0.421 4.991 4.570 0.001 0.000 0.392 45 c C 2.136 176.301 174.090 0.125 0.000 1.294 45 c CA -0.251 56.126 56.329 0.080 0.000 1.957 45 c CB 0.191 42.728 42.510 0.044 0.000 2.541 45 c HN 0.626 nan 8.230 nan 0.000 0.569 46 S N 2.965 118.793 115.700 0.214 0.000 2.288 46 S HA 0.217 4.688 4.470 0.001 0.000 0.191 46 S C -0.696 174.006 174.600 0.170 0.000 1.028 46 S CA 0.672 58.980 58.200 0.179 0.000 1.030 46 S CB -0.347 62.952 63.200 0.165 0.000 0.932 46 S HN 0.925 nan 8.310 nan 0.000 0.463 47 Y N 0.591 120.905 120.300 0.024 0.000 2.758 47 Y HA -0.161 4.389 4.550 0.001 0.000 0.038 47 Y C 1.194 177.125 175.900 0.052 0.000 1.989 47 Y CA 0.254 58.379 58.100 0.041 0.000 1.229 47 Y CB -2.036 36.444 38.460 0.033 0.000 1.896 47 Y HN 0.330 nan 8.280 nan 0.000 0.287 48 T N 0.388 115.055 114.554 0.189 0.000 2.759 48 T HA -0.211 4.140 4.350 0.001 0.000 0.269 48 T C 2.002 176.861 174.700 0.265 0.000 1.042 48 T CA 1.627 63.842 62.100 0.192 0.000 1.140 48 T CB -0.124 68.875 68.868 0.219 0.000 0.864 48 T HN 0.804 nan 8.240 nan 0.000 0.455 49 A N 0.763 123.761 122.820 0.297 0.000 1.917 49 A HA -0.176 4.144 4.320 0.001 0.000 0.219 49 A C 2.657 180.457 177.584 0.360 0.000 1.182 49 A CA 1.664 53.920 52.037 0.364 0.000 0.633 49 A CB -1.383 17.808 19.000 0.320 0.000 0.819 49 A HN 0.642 nan 8.150 nan 0.000 0.448 50 c N -1.240 117.492 118.600 0.221 0.000 2.432 50 c HA 0.010 4.580 4.570 0.001 0.000 0.282 50 c C 2.591 176.721 174.090 0.066 0.000 1.388 50 c CA 0.923 57.342 56.329 0.150 0.000 1.777 50 c CB -1.161 41.421 42.510 0.120 0.000 1.882 50 c HN 0.468 nan 8.230 nan 0.000 0.520 51 V N -1.240 118.654 119.914 -0.032 0.000 2.951 51 V HA -0.094 4.026 4.120 0.001 0.000 0.255 51 V C 1.335 177.186 176.094 -0.405 0.000 1.088 51 V CA 1.484 63.618 62.300 -0.276 0.000 1.109 51 V CB -0.624 30.886 31.823 -0.523 0.000 0.724 51 V HN 0.564 nan 8.190 nan 0.000 0.471 52 Y N -1.378 118.896 120.300 -0.043 0.000 2.485 52 Y HA 0.375 4.926 4.550 0.001 0.000 0.260 52 Y C 0.789 176.426 175.900 -0.439 0.000 1.173 52 Y CA -0.605 57.370 58.100 -0.209 0.000 1.252 52 Y CB -0.122 38.197 38.460 -0.235 0.000 1.123 52 Y HN 0.363 nan 8.280 nan 0.000 0.524 53 H N -1.159 117.953 119.070 0.071 0.000 2.797 53 H HA 0.325 4.881 4.556 0.001 0.000 0.372 53 H C -0.481 174.884 175.328 0.062 0.000 1.168 53 H CA -1.349 54.725 56.048 0.044 0.000 1.163 53 H CB 1.312 31.098 29.762 0.039 0.000 1.778 53 H HN -0.205 nan 8.280 nan 0.000 0.551 54 K N 2.035 122.572 120.400 0.228 0.000 2.401 54 K HA 0.199 4.520 4.320 0.001 0.000 0.278 54 K C -1.017 175.819 176.600 0.394 0.000 1.018 54 K CA -0.069 56.330 56.287 0.187 0.000 0.981 54 K CB 0.327 32.815 32.500 -0.020 0.000 0.933 54 K HN 0.425 nan 8.250 nan 0.000 0.477 55 L N 5.042 126.451 121.223 0.311 0.000 2.341 55 L HA 0.363 4.704 4.340 0.001 0.000 0.278 55 L C -0.237 176.894 176.870 0.436 0.000 1.005 55 L CA -1.128 53.916 54.840 0.340 0.000 0.818 55 L CB 1.060 43.221 42.059 0.170 0.000 1.259 55 L HN 0.556 nan 8.230 nan 0.000 0.418 56 F N 2.998 123.135 119.950 0.313 0.000 2.472 56 F HA 0.152 4.679 4.527 0.001 0.000 0.364 56 F C 0.414 176.301 175.800 0.146 0.000 1.090 56 F CA -0.297 57.885 58.000 0.304 0.000 1.188 56 F CB 0.522 39.584 39.000 0.103 0.000 1.105 56 F HN 0.378 nan 8.300 nan 0.000 0.536 57 D N 5.639 125.553 120.400 -0.811 0.000 2.456 57 D HA 0.295 4.935 4.640 0.001 0.000 0.219 57 D C 0.847 176.555 176.300 -0.987 0.000 1.126 57 D CA 0.217 53.810 54.000 -0.678 0.000 0.890 57 D CB 1.423 42.032 40.800 -0.318 0.000 1.025 57 D HN 0.752 nan 8.370 nan 0.000 0.511 58 A N 2.699 124.987 122.820 -0.885 0.000 1.908 58 A HA -0.199 4.122 4.320 0.001 0.000 0.218 58 A C 2.075 179.440 177.584 -0.365 0.000 1.181 58 A CA 1.905 53.517 52.037 -0.709 0.000 0.627 58 A CB -0.498 17.883 19.000 -1.032 0.000 0.818 58 A HN 0.582 nan 8.150 nan 0.000 0.445 59 S N -0.457 115.086 115.700 -0.263 0.000 2.537 59 S HA -0.111 4.360 4.470 0.001 0.000 0.240 59 S C 0.447 174.999 174.600 -0.080 0.000 0.981 59 S CA 1.325 59.457 58.200 -0.113 0.000 0.948 59 S CB -0.352 62.801 63.200 -0.079 0.000 0.759 59 S HN 0.489 nan 8.310 nan 0.000 0.531 60 D N 0.962 121.284 120.400 -0.129 0.000 2.368 60 D HA 0.301 4.942 4.640 0.001 0.000 0.218 60 D C -0.188 176.114 176.300 0.002 0.000 1.112 60 D CA 0.111 54.074 54.000 -0.062 0.000 0.834 60 D CB 0.753 41.505 40.800 -0.080 0.000 0.953 60 D HN 0.363 nan 8.370 nan 0.000 0.505 61 S N -0.820 114.910 115.700 0.050 0.000 2.500 61 S HA 0.330 4.801 4.470 0.001 0.000 0.301 61 S C 1.040 175.748 174.600 0.181 0.000 1.092 61 S CA -0.497 57.794 58.200 0.151 0.000 1.030 61 S CB 1.624 64.994 63.200 0.284 0.000 1.031 61 S HN -0.135 nan 8.310 nan 0.000 0.483 62 S N 2.447 118.236 115.700 0.149 0.000 2.436 62 S HA -0.049 4.422 4.470 0.001 0.000 0.228 62 S C 1.791 176.481 174.600 0.150 0.000 1.014 62 S CA 1.229 59.508 58.200 0.131 0.000 0.950 62 S CB -0.093 63.164 63.200 0.096 0.000 0.784 62 S HN 0.861 nan 8.310 nan 0.000 0.504 63 S N 0.042 115.847 115.700 0.175 0.000 2.528 63 S HA 0.111 4.581 4.470 0.001 0.000 0.219 63 S C 0.462 175.192 174.600 0.216 0.000 0.985 63 S CA -0.354 57.945 58.200 0.166 0.000 0.914 63 S CB -0.560 62.722 63.200 0.137 0.000 0.776 63 S HN 0.511 nan 8.310 nan 0.000 0.526 64 Y N 3.561 123.977 120.300 0.194 0.000 2.717 64 Y HA 0.276 4.827 4.550 0.001 0.000 0.330 64 Y C 0.238 176.247 175.900 0.182 0.000 1.217 64 Y CA 0.091 58.336 58.100 0.241 0.000 1.506 64 Y CB 0.432 39.069 38.460 0.296 0.000 1.268 64 Y HN -0.070 nan 8.280 nan 0.000 0.561 65 K N 6.944 127.044 120.400 -0.500 0.000 2.579 65 K HA 0.106 4.426 4.320 0.001 0.000 0.250 65 K C -1.248 174.920 176.600 -0.719 0.000 0.952 65 K CA -0.606 55.427 56.287 -0.423 0.000 0.857 65 K CB 0.357 32.766 32.500 -0.152 0.000 1.123 65 K HN 0.963 nan 8.250 nan 0.000 0.433 66 H N 4.267 122.876 119.070 -0.767 0.000 2.897 66 H HA 0.063 4.619 4.556 0.001 0.000 0.347 66 H C -0.407 174.821 175.328 -0.166 0.000 1.068 66 H CA 1.211 57.014 56.048 -0.407 0.000 1.426 66 H CB 0.982 30.699 29.762 -0.074 0.000 1.410 66 H HN 0.745 nan 8.280 nan 0.000 0.597 67 N N 2.246 120.673 118.700 -0.455 0.000 3.166 67 N HA 0.011 4.751 4.740 0.001 0.000 0.242 67 N C 1.077 176.335 175.510 -0.420 0.000 1.017 67 N CA 0.945 53.838 53.050 -0.262 0.000 1.113 67 N CB 0.320 38.725 38.487 -0.137 0.000 1.629 67 N HN 0.833 nan 8.380 nan 0.000 0.601 68 G N 1.000 109.599 108.800 -0.335 0.000 2.176 68 G HA2 -0.272 3.688 3.960 0.001 0.000 0.253 68 G HA3 -0.272 3.688 3.960 0.001 0.000 0.253 68 G C 0.233 175.109 174.900 -0.040 0.000 0.979 68 G CA 1.004 45.964 45.100 -0.234 0.000 0.641 68 G HN 0.765 nan 8.290 nan 0.000 0.530 69 T N 0.181 114.722 114.554 -0.021 0.000 2.902 69 T HA 0.475 4.825 4.350 0.001 0.000 0.301 69 T C 0.298 175.019 174.700 0.036 0.000 1.012 69 T CA 0.435 62.535 62.100 0.000 0.000 1.151 69 T CB 1.363 70.224 68.868 -0.013 0.000 0.946 69 T HN 0.521 nan 8.240 nan 0.000 0.542 70 E N 1.552 121.770 120.200 0.030 0.000 2.418 70 E HA 0.407 4.757 4.350 0.001 0.000 0.261 70 E C -0.116 176.481 176.600 -0.006 0.000 1.070 70 E CA -0.611 55.810 56.400 0.036 0.000 0.931 70 E CB 0.995 30.709 29.700 0.022 0.000 0.954 70 E HN 0.712 nan 8.360 nan 0.000 0.439 71 L N 1.004 122.207 121.223 -0.032 0.000 2.493 71 L HA 0.515 4.856 4.340 0.001 0.000 0.265 71 L C -1.009 175.796 176.870 -0.109 0.000 0.954 71 L CA 0.044 54.839 54.840 -0.075 0.000 0.844 71 L CB 2.687 44.685 42.059 -0.101 0.000 1.302 71 L HN 0.598 nan 8.230 nan 0.000 0.405 72 T N 6.041 120.528 114.554 -0.111 0.000 2.841 72 T HA 0.674 5.024 4.350 0.001 0.000 0.285 72 T C -0.859 173.741 174.700 -0.166 0.000 0.991 72 T CA -0.209 61.811 62.100 -0.132 0.000 0.966 72 T CB 1.037 69.849 68.868 -0.093 0.000 0.962 72 T HN 0.461 nan 8.240 nan 0.000 0.438 73 L N 3.408 124.494 121.223 -0.228 0.000 2.345 73 L HA 0.555 4.895 4.340 0.001 0.000 0.274 73 L C 0.261 176.936 176.870 -0.326 0.000 0.999 73 L CA -0.766 53.882 54.840 -0.320 0.000 0.849 73 L CB 1.351 43.168 42.059 -0.404 0.000 1.220 73 L HN 0.318 nan 8.230 nan 0.000 0.422 74 R N 2.491 122.828 120.500 -0.273 0.000 2.196 74 R HA 0.453 4.793 4.340 0.001 0.000 0.340 74 R C -0.988 175.195 176.300 -0.196 0.000 1.043 74 R CA -0.174 55.837 56.100 -0.149 0.000 0.883 74 R CB 0.553 30.814 30.300 -0.066 0.000 1.078 74 R HN 0.369 nan 8.270 nan 0.000 0.462 75 Y N -0.107 120.231 120.300 0.064 0.000 2.565 75 Y HA 0.161 4.712 4.550 0.001 0.000 0.325 75 Y C 1.773 177.710 175.900 0.062 0.000 1.221 75 Y CA -0.455 57.697 58.100 0.085 0.000 1.316 75 Y CB 1.103 39.647 38.460 0.139 0.000 1.404 75 Y HN 0.497 nan 8.280 nan 0.000 0.527 76 S N -0.331 115.520 115.700 0.253 0.000 2.370 76 S HA -0.122 4.348 4.470 0.001 0.000 0.226 76 S C 0.520 175.193 174.600 0.121 0.000 1.033 76 S CA 1.842 60.127 58.200 0.141 0.000 1.011 76 S CB -0.456 62.818 63.200 0.123 0.000 0.852 76 S HN 0.742 nan 8.310 nan 0.000 0.457 77 T N -0.789 113.849 114.554 0.140 0.000 2.892 77 T HA 0.643 4.994 4.350 0.001 0.000 0.311 77 T C -0.186 174.554 174.700 0.068 0.000 1.033 77 T CA -0.115 62.029 62.100 0.073 0.000 0.991 77 T CB 1.056 69.933 68.868 0.015 0.000 0.981 77 T HN 0.572 nan 8.240 nan 0.000 0.457 78 G N 2.036 110.892 108.800 0.094 0.000 2.911 78 G HA2 0.218 4.179 3.960 0.001 0.000 0.686 78 G HA3 0.218 4.179 3.960 0.001 0.000 0.686 78 G C -0.632 174.465 174.900 0.328 0.000 1.136 78 G CA -0.753 44.444 45.100 0.162 0.000 0.764 78 G HN 0.968 nan 8.290 nan 0.000 0.626 79 T N 1.328 116.049 114.554 0.278 0.000 2.881 79 T HA 0.772 5.123 4.350 0.001 0.000 0.290 79 T C 0.264 174.997 174.700 0.055 0.000 1.000 79 T CA 0.023 62.211 62.100 0.147 0.000 0.978 79 T CB 1.822 70.724 68.868 0.057 0.000 0.997 79 T HN 1.764 nan 8.240 nan 0.000 0.443 80 V N 0.445 120.282 119.914 -0.129 0.000 2.876 80 V HA 0.959 5.079 4.120 0.001 0.000 0.312 80 V C -0.382 175.496 176.094 -0.361 0.000 1.085 80 V CA -0.792 61.268 62.300 -0.401 0.000 0.945 80 V CB 2.129 33.405 31.823 -0.912 0.000 1.017 80 V HN 0.808 nan 8.190 nan 0.000 0.428 81 S N 0.586 116.074 115.700 -0.354 0.000 2.569 81 S HA 1.025 5.496 4.470 0.001 0.000 0.280 81 S C 0.130 174.580 174.600 -0.251 0.000 1.111 81 S CA 0.100 58.149 58.200 -0.252 0.000 0.887 81 S CB 1.925 65.028 63.200 -0.162 0.000 1.095 81 S HN 1.748 nan 8.310 nan 0.000 0.476 82 G N 0.990 109.688 108.800 -0.171 0.000 2.392 82 G HA2 0.512 4.472 3.960 0.001 0.000 0.260 82 G HA3 0.512 4.472 3.960 0.001 0.000 0.260 82 G C -2.113 172.770 174.900 -0.029 0.000 1.226 82 G CA -0.565 44.459 45.100 -0.126 0.000 0.913 82 G HN 0.859 nan 8.290 nan 0.000 0.483 83 F N -1.225 118.653 119.950 -0.120 0.000 2.603 83 F HA 0.880 5.407 4.527 0.001 0.000 0.317 83 F C -0.716 174.983 175.800 -0.168 0.000 1.066 83 F CA -1.643 56.281 58.000 -0.127 0.000 0.941 83 F CB 1.349 40.283 39.000 -0.111 0.000 1.291 83 F HN 0.476 nan 8.300 nan 0.000 0.472 84 L N 2.680 123.872 121.223 -0.053 0.000 2.426 84 L HA 0.612 4.953 4.340 0.001 0.000 0.271 84 L C 0.020 176.781 176.870 -0.182 0.000 1.169 84 L CA 0.484 55.215 54.840 -0.181 0.000 0.836 84 L CB 0.884 42.885 42.059 -0.096 0.000 1.112 84 L HN 0.987 nan 8.230 nan 0.000 0.465 85 S N 3.372 118.822 115.700 -0.418 0.000 2.596 85 S HA 0.597 5.067 4.470 0.001 0.000 0.270 85 S C -1.086 173.251 174.600 -0.439 0.000 1.155 85 S CA -0.938 57.027 58.200 -0.391 0.000 0.827 85 S CB 1.741 64.942 63.200 0.002 0.000 1.130 85 S HN 0.650 nan 8.310 nan 0.000 0.467 86 Q N 0.667 120.351 119.800 -0.193 0.000 2.356 86 Q HA 0.651 4.991 4.340 0.001 0.000 0.270 86 Q C -2.016 174.119 176.000 0.225 0.000 1.058 86 Q CA -0.403 55.420 55.803 0.033 0.000 0.802 86 Q CB 1.829 30.549 28.738 -0.029 0.000 1.303 86 Q HN 0.824 nan 8.270 nan 0.000 0.444 87 D N 1.845 122.463 120.400 0.363 0.000 2.738 87 D HA 0.289 4.929 4.640 0.001 0.000 0.308 87 D C -1.135 175.252 176.300 0.144 0.000 1.311 87 D CA -0.495 53.679 54.000 0.291 0.000 0.799 87 D CB 1.205 42.279 40.800 0.457 0.000 1.332 87 D HN 0.657 nan 8.370 nan 0.000 0.441 88 I N -0.374 120.255 120.570 0.098 0.000 2.440 88 I HA 0.583 4.753 4.170 0.001 0.000 0.294 88 I C -0.272 175.832 176.117 -0.022 0.000 0.995 88 I CA -0.540 60.784 61.300 0.040 0.000 1.306 88 I CB 1.085 39.114 38.000 0.049 0.000 1.407 88 I HN 0.213 nan 8.210 nan 0.000 0.501 89 I N 4.351 124.894 120.570 -0.046 0.000 2.608 89 I HA 0.410 4.580 4.170 0.001 0.000 0.295 89 I C -0.477 175.627 176.117 -0.022 0.000 1.049 89 I CA -0.404 60.847 61.300 -0.081 0.000 1.063 89 I CB 2.480 40.391 38.000 -0.148 0.000 1.248 89 I HN 0.639 nan 8.210 nan 0.000 0.424 90 T N 4.986 119.539 114.554 -0.003 0.000 2.841 90 T HA 0.482 4.833 4.350 0.001 0.000 0.285 90 T C -1.068 173.655 174.700 0.038 0.000 0.991 90 T CA -0.500 61.612 62.100 0.020 0.000 0.966 90 T CB 2.014 70.897 68.868 0.026 0.000 0.962 90 T HN 0.342 nan 8.240 nan 0.000 0.438 91 V N 2.643 122.586 119.914 0.049 0.000 2.577 91 V HA 0.709 4.830 4.120 0.001 0.000 0.303 91 V C 0.625 176.745 176.094 0.044 0.000 1.042 91 V CA 0.567 62.913 62.300 0.075 0.000 0.872 91 V CB 1.009 32.907 31.823 0.125 0.000 0.998 91 V HN 1.195 nan 8.190 nan 0.000 0.423 92 G N 4.244 113.065 108.800 0.036 0.000 2.179 92 G HA2 0.028 3.988 3.960 0.001 0.000 0.257 92 G HA3 0.028 3.988 3.960 0.001 0.000 0.257 92 G C 1.522 176.434 174.900 0.019 0.000 1.010 92 G CA 0.981 46.089 45.100 0.013 0.000 0.736 92 G HN 2.654 nan 8.290 nan 0.000 0.513 93 G N -1.560 107.256 108.800 0.025 0.000 2.176 93 G HA2 -0.227 3.733 3.960 0.001 0.000 0.253 93 G HA3 -0.227 3.733 3.960 0.001 0.000 0.253 93 G C 0.274 175.186 174.900 0.020 0.000 0.979 93 G CA 0.415 45.528 45.100 0.023 0.000 0.641 93 G HN 1.386 nan 8.290 nan 0.000 0.530 94 I N 1.990 122.572 120.570 0.020 0.000 2.362 94 I HA 0.387 4.558 4.170 0.001 0.000 0.289 94 I C 0.001 176.127 176.117 0.015 0.000 0.994 94 I CA -0.592 60.717 61.300 0.014 0.000 1.158 94 I CB 1.892 39.899 38.000 0.012 0.000 1.315 94 I HN -0.033 nan 8.210 nan 0.000 0.451 95 T N 6.424 120.985 114.554 0.013 0.000 2.767 95 T HA 0.531 4.882 4.350 0.001 0.000 0.288 95 T C -0.094 174.612 174.700 0.010 0.000 0.963 95 T CA -0.491 61.618 62.100 0.014 0.000 1.019 95 T CB 1.378 70.257 68.868 0.018 0.000 0.923 95 T HN 0.452 nan 8.240 nan 0.000 0.468 96 V N 1.045 120.965 119.914 0.010 0.000 3.102 96 V HA 0.819 4.940 4.120 0.001 0.000 0.312 96 V C -0.042 176.063 176.094 0.018 0.000 1.135 96 V CA -0.825 61.480 62.300 0.010 0.000 1.022 96 V CB 1.926 33.752 31.823 0.006 0.000 1.056 96 V HN 0.722 nan 8.190 nan 0.000 0.436 100 M N 4.427 124.107 119.600 0.133 0.000 2.120 100 M HA 0.679 5.160 4.480 0.001 0.000 0.354 100 M C -1.462 174.926 176.300 0.146 0.000 1.287 100 M CA -0.152 55.204 55.300 0.094 0.000 1.103 100 M CB 0.287 32.901 32.600 0.024 0.000 1.623 100 M HN 0.489 nan 8.290 nan 0.000 0.471 101 F N 2.413 122.315 119.950 -0.079 0.000 2.629 101 F HA 0.967 5.494 4.527 0.001 0.000 0.316 101 F C -0.153 175.569 175.800 -0.130 0.000 1.081 101 F CA -1.653 56.283 58.000 -0.108 0.000 0.954 101 F CB 0.615 39.507 39.000 -0.180 0.000 1.337 101 F HN 0.535 nan 8.300 nan 0.000 0.474 102 G N 0.393 109.146 108.800 -0.078 0.000 2.377 102 G HA2 0.457 4.418 3.960 0.001 0.000 0.299 102 G HA3 0.457 4.418 3.960 0.001 0.000 0.299 102 G C -1.359 173.353 174.900 -0.314 0.000 1.150 102 G CA -0.640 44.302 45.100 -0.263 0.000 0.847 102 G HN 0.744 nan 8.290 nan 0.000 0.501 103 E N 1.231 121.037 120.200 -0.656 0.000 2.055 103 E HA 0.258 4.609 4.350 0.001 0.000 0.274 103 E C -0.353 175.937 176.600 -0.515 0.000 0.949 103 E CA -0.413 55.646 56.400 -0.569 0.000 0.775 103 E CB 1.724 30.904 29.700 -0.867 0.000 1.097 103 E HN 0.180 nan 8.360 nan 0.000 0.404 104 V N 3.550 123.316 119.914 -0.246 0.000 2.508 104 V HA 0.009 4.130 4.120 0.001 0.000 0.281 104 V C 1.229 177.188 176.094 -0.225 0.000 1.041 104 V CA 0.688 62.814 62.300 -0.290 0.000 1.016 104 V CB 1.169 32.766 31.823 -0.376 0.000 0.984 104 V HN 0.848 nan 8.190 nan 0.000 0.478 105 T N 0.648 115.068 114.554 -0.223 0.000 3.043 105 T HA 0.356 4.706 4.350 0.001 0.000 0.272 105 T C 0.218 174.693 174.700 -0.375 0.000 0.990 105 T CA -0.224 61.784 62.100 -0.153 0.000 0.897 105 T CB 0.138 69.021 68.868 0.025 0.000 1.111 105 T HN 0.612 nan 8.240 nan 0.000 0.529 106 E N 1.001 120.882 120.200 -0.531 0.000 2.283 106 E HA 0.499 4.849 4.350 0.001 0.000 0.258 106 E C -1.666 174.537 176.600 -0.661 0.000 0.893 106 E CA -0.230 55.644 56.400 -0.877 0.000 0.798 106 E CB 2.077 31.478 29.700 -0.498 0.000 1.242 106 E HN 0.222 nan 8.360 nan 0.000 0.414 107 M N 4.819 124.010 119.600 -0.682 0.000 2.031 107 M HA 0.308 4.788 4.480 0.001 0.000 0.273 107 M C -2.666 173.654 176.300 0.032 0.000 0.904 107 M CA -2.025 53.060 55.300 -0.359 0.000 0.963 107 M CB 1.596 33.979 32.600 -0.361 0.000 1.707 107 M HN 0.182 nan 8.290 nan 0.000 0.427 108 P HA 0.070 nan 4.420 nan 0.000 0.267 108 P C 0.044 177.530 177.300 0.310 0.000 1.200 108 P CA 0.202 63.479 63.100 0.295 0.000 0.772 108 P CB 0.690 32.540 31.700 0.250 0.000 0.855 109 A N 2.946 125.906 122.820 0.233 0.000 1.902 109 A HA -0.100 4.221 4.320 0.001 0.000 0.217 109 A C 1.088 178.738 177.584 0.109 0.000 1.181 109 A CA 1.191 53.336 52.037 0.179 0.000 0.623 109 A CB -0.824 18.256 19.000 0.134 0.000 0.818 109 A HN 0.535 nan 8.150 nan 0.000 0.443 110 L N 0.812 122.084 121.223 0.080 0.000 2.265 110 L HA 0.468 4.808 4.340 0.001 0.000 0.289 110 L C -1.980 174.868 176.870 -0.037 0.000 1.033 110 L CA -1.750 53.095 54.840 0.009 0.000 0.814 110 L CB 1.492 43.576 42.059 0.042 0.000 1.203 110 L HN 0.011 nan 8.230 nan 0.000 0.423 111 P HA 0.080 nan 4.420 nan 0.000 0.267 111 P C 1.061 178.120 177.300 -0.401 0.000 1.289 111 P CA 0.340 63.248 63.100 -0.319 0.000 0.866 111 P CB 0.167 31.592 31.700 -0.457 0.000 1.309 112 F N -0.126 119.820 119.950 -0.007 0.000 2.307 112 F HA -0.070 4.458 4.527 0.001 0.000 0.301 112 F C 2.373 178.169 175.800 -0.007 0.000 1.076 112 F CA 0.993 58.963 58.000 -0.051 0.000 1.383 112 F CB -1.048 37.915 39.000 -0.061 0.000 1.055 112 F HN -0.150 nan 8.300 nan 0.000 0.526 113 M N -0.472 119.197 119.600 0.116 0.000 2.562 113 M HA -0.022 4.458 4.480 0.001 0.000 0.257 113 M C 1.764 178.045 176.300 -0.032 0.000 1.099 113 M CA 1.042 56.391 55.300 0.081 0.000 1.099 113 M CB -0.600 32.025 32.600 0.042 0.000 1.427 113 M HN 0.274 nan 8.290 nan 0.000 0.489 114 L N -0.312 120.863 121.223 -0.081 0.000 2.492 114 L HA 0.140 4.481 4.340 0.001 0.000 0.223 114 L C 1.145 177.917 176.870 -0.164 0.000 1.132 114 L CA -0.464 54.307 54.840 -0.114 0.000 0.850 114 L CB -0.547 41.438 42.059 -0.124 0.000 0.966 114 L HN 0.067 nan 8.230 nan 0.000 0.454 115 A N 0.519 123.210 122.820 -0.214 0.000 2.454 115 A HA 0.091 4.412 4.320 0.001 0.000 0.260 115 A C 1.055 178.383 177.584 -0.427 0.000 1.106 115 A CA -0.141 51.590 52.037 -0.510 0.000 0.780 115 A CB 0.230 18.673 19.000 -0.929 0.000 1.044 115 A HN 0.178 nan 8.150 nan 0.000 0.498 116 E N 1.654 121.541 120.200 -0.522 0.000 2.447 116 E HA 0.063 4.413 4.350 0.001 0.000 0.195 116 E C -0.124 176.110 176.600 -0.609 0.000 1.028 116 E CA 0.264 56.349 56.400 -0.525 0.000 0.876 116 E CB 0.002 29.328 29.700 -0.623 0.000 0.885 116 E HN 0.766 nan 8.360 nan 0.000 0.500 117 F N -0.504 119.132 119.950 -0.523 0.000 2.411 117 F HA 0.426 4.953 4.527 0.001 0.000 0.324 117 F C 0.996 176.655 175.800 -0.234 0.000 1.086 117 F CA -0.949 56.739 58.000 -0.519 0.000 1.028 117 F CB 0.602 39.342 39.000 -0.433 0.000 1.284 117 F HN -0.369 nan 8.300 nan 0.000 0.501 118 D N -0.238 120.153 120.400 -0.016 0.000 2.324 118 D HA 0.271 4.911 4.640 0.001 0.000 0.212 118 D C 0.756 176.897 176.300 -0.266 0.000 0.984 118 D CA 0.896 54.843 54.000 -0.089 0.000 0.885 118 D CB 0.877 41.791 40.800 0.190 0.000 0.996 118 D HN 0.765 nan 8.370 nan 0.000 0.505 119 G N -0.338 108.284 108.800 -0.297 0.000 2.682 119 G HA2 0.492 4.453 3.960 0.001 0.000 0.303 119 G HA3 0.492 4.453 3.960 0.001 0.000 0.303 119 G C -1.626 172.771 174.900 -0.838 0.000 1.341 119 G CA -0.413 44.101 45.100 -0.975 0.000 0.784 119 G HN -0.072 nan 8.290 nan 0.000 0.497 120 V N -0.420 118.724 119.914 -1.283 0.000 2.680 120 V HA 0.666 4.786 4.120 0.001 0.000 0.309 120 V C -0.510 175.220 176.094 -0.607 0.000 1.052 120 V CA -0.772 61.031 62.300 -0.828 0.000 0.908 120 V CB 1.825 33.313 31.823 -0.559 0.000 1.001 120 V HN 0.558 nan 8.190 nan 0.000 0.431 121 V N 3.050 122.671 119.914 -0.488 0.000 2.325 121 V HA 0.563 4.683 4.120 0.001 0.000 0.280 121 V C 0.749 176.762 176.094 -0.136 0.000 1.016 121 V CA -0.358 61.751 62.300 -0.317 0.000 0.818 121 V CB 1.472 33.032 31.823 -0.438 0.000 1.019 121 V HN 1.030 nan 8.190 nan 0.000 0.434 122 G N 5.186 113.974 108.800 -0.021 0.000 2.378 122 G HA2 0.401 4.362 3.960 0.001 0.000 0.255 122 G HA3 0.401 4.362 3.960 0.001 0.000 0.255 122 G C 0.402 175.313 174.900 0.019 0.000 1.270 122 G CA -0.386 44.739 45.100 0.041 0.000 0.876 122 G HN 0.532 nan 8.290 nan 0.000 0.521 123 M N 3.070 122.658 119.600 -0.020 0.000 2.673 123 M HA 0.213 4.693 4.480 0.001 0.000 0.334 123 M C 1.155 177.502 176.300 0.079 0.000 1.211 123 M CA -0.619 54.598 55.300 -0.139 0.000 0.962 123 M CB 0.288 32.596 32.600 -0.486 0.000 1.343 123 M HN 0.544 nan 8.290 nan 0.000 0.511 124 G N 0.159 109.055 108.800 0.160 0.000 2.509 124 G HA2 0.572 4.533 3.960 0.001 0.000 0.269 124 G HA3 0.572 4.533 3.960 0.001 0.000 0.269 124 G C -0.688 174.218 174.900 0.009 0.000 1.416 124 G CA -0.435 44.812 45.100 0.244 0.000 1.052 124 G HN 0.170 nan 8.290 nan 0.000 0.542 125 F N -1.446 118.536 119.950 0.053 0.000 2.411 125 F HA 0.399 4.926 4.527 0.001 0.000 0.324 125 F C 1.528 177.342 175.800 0.024 0.000 1.086 125 F CA -0.580 57.421 58.000 0.002 0.000 1.028 125 F CB 1.676 40.603 39.000 -0.122 0.000 1.284 125 F HN 0.272 nan 8.300 nan 0.000 0.501 126 I N 0.640 121.353 120.570 0.240 0.000 2.614 126 I HA -0.180 3.991 4.170 0.001 0.000 0.258 126 I C 1.541 177.718 176.117 0.101 0.000 1.189 126 I CA 1.252 62.634 61.300 0.138 0.000 1.462 126 I CB -0.156 37.908 38.000 0.108 0.000 1.092 126 I HN 0.617 nan 8.210 nan 0.000 0.442 127 E N 0.443 120.702 120.200 0.099 0.000 2.333 127 E HA -0.214 4.136 4.350 0.001 0.000 0.198 127 E C 1.673 178.299 176.600 0.044 0.000 1.007 127 E CA 0.883 57.307 56.400 0.039 0.000 0.845 127 E CB -0.071 29.618 29.700 -0.019 0.000 0.766 127 E HN 0.634 nan 8.360 nan 0.000 0.507 128 Q N -0.533 119.315 119.800 0.081 0.000 2.281 128 Q HA 0.314 4.654 4.340 0.001 0.000 0.215 128 Q C -0.057 175.976 176.000 0.055 0.000 0.867 128 Q CA -0.017 55.829 55.803 0.071 0.000 0.940 128 Q CB 0.930 29.735 28.738 0.111 0.000 1.111 128 Q HN 0.101 nan 8.270 nan 0.000 0.513 129 A N 1.430 124.286 122.820 0.060 0.000 2.438 129 A HA 0.194 4.514 4.320 0.001 0.000 0.280 129 A C -0.205 177.391 177.584 0.019 0.000 1.160 129 A CA -0.350 51.715 52.037 0.048 0.000 0.821 129 A CB -0.195 18.840 19.000 0.059 0.000 1.101 129 A HN 0.117 nan 8.150 nan 0.000 0.515 130 I N 2.321 122.892 120.570 0.001 0.000 2.648 130 I HA 0.328 4.498 4.170 0.001 0.000 0.284 130 I C 1.517 177.626 176.117 -0.014 0.000 1.153 130 I CA 1.340 62.627 61.300 -0.022 0.000 1.426 130 I CB 0.466 38.434 38.000 -0.054 0.000 1.381 130 I HN 1.082 nan 8.210 nan 0.000 0.571 131 G N 4.370 113.161 108.800 -0.015 0.000 2.143 131 G HA2 -0.245 3.715 3.960 0.001 0.000 0.249 131 G HA3 -0.245 3.715 3.960 0.001 0.000 0.249 131 G C 0.997 175.896 174.900 -0.002 0.000 0.981 131 G CA 0.843 45.936 45.100 -0.012 0.000 0.665 131 G HN 1.418 nan 8.290 nan 0.000 0.528 132 R N -2.726 117.777 120.500 0.006 0.000 3.913 132 R HA -0.077 4.264 4.340 0.001 0.000 0.308 132 R C 1.334 177.646 176.300 0.020 0.000 1.225 132 R CA 2.407 58.515 56.100 0.014 0.000 0.869 132 R CB -2.613 27.693 30.300 0.010 0.000 1.266 132 R HN 1.857 nan 8.270 nan 0.000 0.534 133 V N 2.062 121.987 119.914 0.020 0.000 2.585 133 V HA 0.217 4.337 4.120 0.001 0.000 0.296 133 V C 1.198 177.316 176.094 0.040 0.000 1.035 133 V CA 0.574 62.889 62.300 0.024 0.000 1.084 133 V CB 1.578 33.412 31.823 0.019 0.000 0.953 133 V HN 0.629 nan 8.190 nan 0.000 0.483 134 T N 9.009 123.587 114.554 0.040 0.000 2.817 134 T HA 0.155 4.505 4.350 0.001 0.000 0.295 134 T C -2.227 172.510 174.700 0.062 0.000 0.958 134 T CA -0.568 61.563 62.100 0.051 0.000 1.157 134 T CB 0.554 69.447 68.868 0.042 0.000 0.898 134 T HN 0.505 nan 8.240 nan 0.000 0.536 135 P HA 0.132 nan 4.420 nan 0.000 0.267 135 P C 1.193 178.550 177.300 0.094 0.000 1.200 135 P CA -0.274 62.880 63.100 0.090 0.000 0.772 135 P CB 0.569 32.333 31.700 0.105 0.000 0.855 136 I N 1.785 122.411 120.570 0.094 0.000 2.248 136 I HA -0.297 3.873 4.170 0.001 0.000 0.248 136 I C 1.781 177.979 176.117 0.134 0.000 1.107 136 I CA 1.606 62.961 61.300 0.092 0.000 1.373 136 I CB -0.161 37.886 38.000 0.078 0.000 1.055 136 I HN 0.199 nan 8.210 nan 0.000 0.418 137 F N 1.410 121.349 119.950 -0.017 0.000 2.259 137 F HA -0.184 4.344 4.527 0.001 0.000 0.298 137 F C 2.101 177.916 175.800 0.025 0.000 1.088 137 F CA 1.426 59.420 58.000 -0.010 0.000 1.358 137 F CB -0.328 38.658 39.000 -0.023 0.000 1.040 137 F HN 0.127 nan 8.300 nan 0.000 0.505 138 D N 0.009 120.482 120.400 0.121 0.000 2.117 138 D HA -0.176 4.465 4.640 0.001 0.000 0.198 138 D C 1.889 178.158 176.300 -0.051 0.000 0.982 138 D CA 0.989 55.003 54.000 0.023 0.000 0.828 138 D CB -0.399 40.443 40.800 0.070 0.000 0.967 138 D HN 0.254 nan 8.370 nan 0.000 0.464 139 N N 0.675 119.365 118.700 -0.017 0.000 2.166 139 N HA -0.081 4.660 4.740 0.001 0.000 0.186 139 N C 2.078 177.539 175.510 -0.082 0.000 1.019 139 N CA 0.341 53.373 53.050 -0.030 0.000 0.856 139 N CB -0.165 38.324 38.487 0.002 0.000 0.993 139 N HN 0.301 nan 8.380 nan 0.000 0.426 140 I N 0.813 121.300 120.570 -0.139 0.000 2.226 140 I HA -0.219 3.951 4.170 0.001 0.000 0.245 140 I C 2.117 178.077 176.117 -0.261 0.000 1.100 140 I CA 0.776 61.958 61.300 -0.197 0.000 1.374 140 I CB -0.121 37.748 38.000 -0.218 0.000 1.057 140 I HN 0.059 nan 8.210 nan 0.000 0.413 141 I N 0.188 120.523 120.570 -0.392 0.000 2.127 141 I HA -0.328 3.843 4.170 0.001 0.000 0.241 141 I C 2.621 178.648 176.117 -0.150 0.000 1.075 141 I CA 1.447 62.557 61.300 -0.316 0.000 1.334 141 I CB -0.261 37.549 38.000 -0.317 0.000 1.040 141 I HN 0.172 nan 8.210 nan 0.000 0.405 142 S N -0.066 115.569 115.700 -0.109 0.000 2.407 142 S HA -0.330 4.141 4.470 0.001 0.000 0.235 142 S C 1.842 176.413 174.600 -0.048 0.000 1.036 142 S CA 1.549 59.715 58.200 -0.057 0.000 1.013 142 S CB -0.400 62.779 63.200 -0.036 0.000 0.820 142 S HN 0.435 nan 8.310 nan 0.000 0.476 143 Q N 1.005 120.770 119.800 -0.059 0.000 2.439 143 Q HA 0.089 4.429 4.340 0.001 0.000 0.211 143 Q C 0.905 176.882 176.000 -0.038 0.000 0.978 143 Q CA 0.608 56.386 55.803 -0.042 0.000 0.897 143 Q CB -0.621 28.089 28.738 -0.048 0.000 0.956 143 Q HN 0.547 nan 8.270 nan 0.000 0.483 144 G N -0.132 108.638 108.800 -0.050 0.000 2.363 144 G HA2 -0.223 3.738 3.960 0.001 0.000 0.286 144 G HA3 -0.223 3.738 3.960 0.001 0.000 0.286 144 G C 0.119 175.001 174.900 -0.029 0.000 0.975 144 G CA 0.353 45.431 45.100 -0.037 0.000 1.309 144 G HN 0.570 nan 8.290 nan 0.000 0.491 145 V N 1.832 121.724 119.914 -0.036 0.000 3.309 145 V HA 0.376 4.496 4.120 0.001 0.000 0.268 145 V C 1.133 177.221 176.094 -0.009 0.000 1.631 145 V CA 0.582 62.871 62.300 -0.019 0.000 1.018 145 V CB -0.053 31.758 31.823 -0.020 0.000 0.841 145 V HN 0.482 nan 8.190 nan 0.000 0.418 146 L N 1.232 122.446 121.223 -0.015 0.000 2.418 146 L HA 0.357 4.698 4.340 0.001 0.000 0.265 146 L C 1.555 178.440 176.870 0.024 0.000 1.143 146 L CA 0.220 55.068 54.840 0.014 0.000 0.809 146 L CB 0.482 42.557 42.059 0.027 0.000 1.124 146 L HN 0.124 nan 8.230 nan 0.000 0.456 147 K N 0.832 121.255 120.400 0.038 0.000 2.103 147 K HA -0.088 4.232 4.320 0.001 0.000 0.207 147 K C -0.104 176.520 176.600 0.040 0.000 1.048 147 K CA 1.425 57.734 56.287 0.036 0.000 0.930 147 K CB 0.320 32.845 32.500 0.042 0.000 0.716 147 K HN 0.642 nan 8.250 nan 0.000 0.444 148 E N -0.491 119.745 120.200 0.059 0.000 2.430 148 E HA 0.125 4.475 4.350 0.001 0.000 0.279 148 E C -1.642 175.028 176.600 0.117 0.000 1.003 148 E CA -0.775 55.665 56.400 0.068 0.000 0.801 148 E CB 1.497 31.234 29.700 0.061 0.000 1.313 148 E HN -0.010 nan 8.360 nan 0.000 0.459 149 D N 1.545 122.023 120.400 0.130 0.000 2.619 149 D HA 0.281 4.921 4.640 0.001 0.000 0.224 149 D C -0.894 175.593 176.300 0.311 0.000 1.133 149 D CA 0.237 54.383 54.000 0.242 0.000 1.017 149 D CB 0.462 41.379 40.800 0.195 0.000 1.077 149 D HN -0.011 nan 8.370 nan 0.000 0.503 150 V N 1.616 121.726 119.914 0.327 0.000 3.087 150 V HA 0.602 4.722 4.120 0.001 0.000 0.306 150 V C -0.998 175.239 176.094 0.238 0.000 1.187 150 V CA -1.137 61.255 62.300 0.153 0.000 0.999 150 V CB 2.355 34.211 31.823 0.055 0.000 1.049 150 V HN 0.238 nan 8.190 nan 0.000 0.431 151 F N 0.601 120.567 119.950 0.026 0.000 2.591 151 F HA 0.906 5.433 4.527 0.001 0.000 0.309 151 F C -0.595 175.227 175.800 0.037 0.000 1.098 151 F CA -0.771 57.197 58.000 -0.053 0.000 0.937 151 F CB 1.860 40.688 39.000 -0.286 0.000 1.250 151 F HN 0.259 nan 8.300 nan 0.000 0.447 152 S N 2.645 118.449 115.700 0.174 0.000 2.526 152 S HA 0.712 5.182 4.470 0.001 0.000 0.293 152 S C -1.547 172.998 174.600 -0.092 0.000 1.092 152 S CA -0.482 57.777 58.200 0.099 0.000 0.980 152 S CB 1.332 64.655 63.200 0.205 0.000 1.048 152 S HN 0.521 nan 8.310 nan 0.000 0.483 153 F N 2.516 122.329 119.950 -0.228 0.000 2.458 153 F HA 0.491 5.019 4.527 0.001 0.000 0.336 153 F C -0.549 174.885 175.800 -0.610 0.000 1.114 153 F CA -0.623 57.162 58.000 -0.359 0.000 0.987 153 F CB 1.230 40.015 39.000 -0.358 0.000 1.130 153 F HN 0.595 nan 8.300 nan 0.000 0.458 154 Y N 4.956 125.028 120.300 -0.380 0.000 2.326 154 Y HA 0.490 5.041 4.550 0.001 0.000 0.329 154 Y C -2.039 173.837 175.900 -0.040 0.000 0.973 154 Y CA -1.419 56.530 58.100 -0.251 0.000 1.162 154 Y CB 0.467 38.887 38.460 -0.065 0.000 1.147 154 Y HN 0.411 nan 8.280 nan 0.000 0.456 155 Y N 4.912 124.771 120.300 -0.735 0.000 2.328 155 Y HA 0.342 4.893 4.550 0.001 0.000 0.337 155 Y C 0.209 175.617 175.900 -0.821 0.000 0.966 155 Y CA -1.401 56.210 58.100 -0.816 0.000 1.136 155 Y CB 1.168 39.087 38.460 -0.902 0.000 1.170 155 Y HN 0.652 nan 8.280 nan 0.000 0.470 156 N N 1.518 119.965 118.700 -0.421 0.000 2.476 156 N HA 0.246 4.986 4.740 0.001 0.000 0.275 156 N C 1.026 176.568 175.510 0.053 0.000 1.190 156 N CA -0.252 52.655 53.050 -0.239 0.000 0.977 156 N CB 1.101 39.536 38.487 -0.087 0.000 1.200 156 N HN 0.537 nan 8.380 nan 0.000 0.515 157 R N 0.588 121.124 120.500 0.061 0.000 2.073 157 R HA 0.133 4.474 4.340 0.001 0.000 0.229 157 R C 0.199 176.536 176.300 0.062 0.000 1.120 157 R CA 1.920 58.070 56.100 0.083 0.000 0.967 157 R CB -0.258 30.085 30.300 0.072 0.000 0.862 157 R HN 0.833 nan 8.270 nan 0.000 0.436 162 G N -0.455 108.380 108.800 0.059 0.000 2.712 162 G HA2 0.432 4.393 3.960 0.001 0.000 0.212 162 G HA3 0.432 4.393 3.960 0.001 0.000 0.212 162 G C 0.639 175.599 174.900 0.100 0.000 1.142 162 G CA 0.766 45.889 45.100 0.039 0.000 0.789 162 G HN 0.603 nan 8.290 nan 0.000 0.535 163 G N -1.670 107.191 108.800 0.101 0.000 2.441 163 G HA2 0.516 4.476 3.960 0.001 0.000 0.294 163 G HA3 0.516 4.476 3.960 0.001 0.000 0.294 163 G C -2.059 172.935 174.900 0.157 0.000 1.393 163 G CA -0.445 44.707 45.100 0.086 0.000 0.796 163 G HN 0.352 nan 8.290 nan 0.000 0.494 164 Q N -0.268 119.623 119.800 0.152 0.000 2.364 164 Q HA 0.455 4.795 4.340 0.001 0.000 0.257 164 Q C -1.858 174.101 176.000 -0.067 0.000 0.956 164 Q CA -0.602 55.266 55.803 0.108 0.000 0.924 164 Q CB 1.903 30.790 28.738 0.248 0.000 1.413 164 Q HN 0.592 nan 8.270 nan 0.000 0.418 165 I N 3.062 123.477 120.570 -0.259 0.000 2.412 165 I HA 0.470 4.641 4.170 0.001 0.000 0.296 165 I C -0.452 175.509 176.117 -0.259 0.000 0.987 165 I CA -1.073 59.908 61.300 -0.532 0.000 1.180 165 I CB 2.035 39.451 38.000 -0.973 0.000 1.340 165 I HN 0.330 nan 8.210 nan 0.000 0.455 166 V N 7.243 127.074 119.914 -0.139 0.000 2.357 166 V HA 0.362 4.483 4.120 0.001 0.000 0.284 166 V C -0.017 176.099 176.094 0.037 0.000 1.018 166 V CA -0.547 61.755 62.300 0.002 0.000 0.841 166 V CB 1.578 33.475 31.823 0.124 0.000 0.991 166 V HN 0.461 nan 8.190 nan 0.000 0.437 167 L N 4.717 125.966 121.223 0.043 0.000 2.265 167 L HA 0.626 4.967 4.340 0.001 0.000 0.288 167 L C 1.225 178.202 176.870 0.179 0.000 1.058 167 L CA 0.286 55.214 54.840 0.148 0.000 0.809 167 L CB 1.032 43.155 42.059 0.107 0.000 1.179 167 L HN 0.931 nan 8.230 nan 0.000 0.429 168 G N 2.134 111.085 108.800 0.251 0.000 2.132 168 G HA2 -0.012 3.949 3.960 0.001 0.000 0.234 168 G HA3 -0.012 3.949 3.960 0.001 0.000 0.234 168 G C 0.214 175.195 174.900 0.135 0.000 0.989 168 G CA -0.077 45.135 45.100 0.187 0.000 0.676 168 G HN 1.218 nan 8.290 nan 0.000 0.522 169 G N -1.679 107.203 108.800 0.136 0.000 2.335 169 G HA2 0.860 4.821 3.960 0.001 0.000 0.291 169 G HA3 0.860 4.821 3.960 0.001 0.000 0.291 169 G C -0.437 174.561 174.900 0.164 0.000 1.261 169 G CA 0.853 46.026 45.100 0.121 0.000 0.871 169 G HN 1.995 nan 8.290 nan 0.000 0.491 170 S N -1.050 114.783 115.700 0.221 0.000 2.661 170 S HA 0.734 5.205 4.470 0.001 0.000 0.285 170 S C -2.027 172.779 174.600 0.342 0.000 1.138 170 S CA -0.435 57.993 58.200 0.380 0.000 0.855 170 S CB 2.640 66.119 63.200 0.466 0.000 1.136 170 S HN 0.919 nan 8.310 nan 0.000 0.484 171 D N 0.686 121.329 120.400 0.405 0.000 2.471 171 D HA 0.502 5.142 4.640 0.001 0.000 0.245 171 D C -1.987 174.256 176.300 -0.095 0.000 1.116 171 D CA -2.390 51.705 54.000 0.158 0.000 0.853 171 D CB 2.014 42.909 40.800 0.159 0.000 1.123 171 D HN 0.197 nan 8.370 nan 0.000 0.540 172 P HA -0.064 nan 4.420 nan 0.000 0.229 172 P C 0.977 177.806 177.300 -0.786 0.000 1.160 172 P CA 0.460 63.026 63.100 -0.891 0.000 0.777 172 P CB 0.471 31.846 31.700 -0.542 0.000 0.814 173 Q N -0.796 118.659 119.800 -0.574 0.000 2.541 173 Q HA -0.107 4.233 4.340 0.001 0.000 0.215 173 Q C 0.712 176.224 176.000 -0.814 0.000 0.977 173 Q CA 1.019 56.451 55.803 -0.619 0.000 0.934 173 Q CB -0.804 27.573 28.738 -0.602 0.000 0.988 173 Q HN 0.615 nan 8.270 nan 0.000 0.521 174 H N -1.308 117.466 119.070 -0.494 0.000 2.581 174 H HA 0.160 4.717 4.556 0.001 0.000 0.275 174 H C -0.945 174.206 175.328 -0.295 0.000 1.126 174 H CA -0.424 55.356 56.048 -0.446 0.000 1.097 174 H CB 0.442 29.931 29.762 -0.454 0.000 1.626 174 H HN 0.093 nan 8.280 nan 0.000 0.565 175 Y N -2.122 117.982 120.300 -0.326 0.000 2.521 175 Y HA 0.487 5.037 4.550 0.001 0.000 0.332 175 Y C -1.333 174.411 175.900 -0.260 0.000 1.121 175 Y CA -1.423 56.483 58.100 -0.324 0.000 1.037 175 Y CB 1.124 39.237 38.460 -0.579 0.000 1.330 175 Y HN -0.147 nan 8.280 nan 0.000 0.452 176 E N 1.973 122.152 120.200 -0.034 0.000 2.191 176 E HA 0.568 4.919 4.350 0.001 0.000 0.278 176 E C 0.293 176.898 176.600 0.008 0.000 0.972 176 E CA 0.028 56.394 56.400 -0.057 0.000 0.804 176 E CB 1.638 31.323 29.700 -0.024 0.000 1.110 176 E HN 1.182 nan 8.360 nan 0.000 0.394 177 G N 3.241 112.031 108.800 -0.018 0.000 2.642 177 G HA2 -0.249 3.711 3.960 0.001 0.000 0.231 177 G HA3 -0.249 3.711 3.960 0.001 0.000 0.231 177 G C -0.473 174.426 174.900 -0.003 0.000 1.338 177 G CA -0.656 44.447 45.100 0.005 0.000 0.883 177 G HN 0.551 nan 8.290 nan 0.000 0.570 178 N N -0.598 118.078 118.700 -0.040 0.000 2.458 178 N HA 0.694 5.434 4.740 0.001 0.000 0.271 178 N C -0.271 175.049 175.510 -0.316 0.000 1.210 178 N CA -0.455 52.529 53.050 -0.110 0.000 0.978 178 N CB 0.435 38.861 38.487 -0.101 0.000 1.206 178 N HN 0.338 nan 8.380 nan 0.000 0.536 179 F N 0.224 119.975 119.950 -0.332 0.000 2.371 179 F HA 0.238 4.766 4.527 0.001 0.000 0.329 179 F C 0.895 176.223 175.800 -0.787 0.000 1.107 179 F CA 0.026 57.706 58.000 -0.534 0.000 1.137 179 F CB 0.722 39.267 39.000 -0.758 0.000 1.214 179 F HN 0.144 nan 8.300 nan 0.000 0.536 180 H N 2.546 121.550 119.070 -0.109 0.000 2.589 180 H HA 0.255 4.812 4.556 0.001 0.000 0.335 180 H C -1.309 173.928 175.328 -0.152 0.000 1.019 180 H CA -0.599 55.445 56.048 -0.006 0.000 1.213 180 H CB 1.161 31.037 29.762 0.191 0.000 1.472 180 H HN 0.505 nan 8.280 nan 0.000 0.508 181 Y N 2.266 122.667 120.300 0.168 0.000 2.361 181 Y HA 0.388 4.939 4.550 0.001 0.000 0.332 181 Y C 0.126 176.056 175.900 0.051 0.000 1.101 181 Y CA -0.796 57.324 58.100 0.033 0.000 1.137 181 Y CB 1.266 39.712 38.460 -0.024 0.000 1.207 181 Y HN 0.382 nan 8.280 nan 0.000 0.463 182 I N 2.149 122.807 120.570 0.147 0.000 2.533 182 I HA 0.276 4.447 4.170 0.001 0.000 0.290 182 I C -0.674 175.491 176.117 0.080 0.000 1.056 182 I CA -0.759 60.606 61.300 0.108 0.000 1.057 182 I CB 1.725 39.785 38.000 0.099 0.000 1.240 182 I HN 0.568 nan 8.210 nan 0.000 0.423 183 N N 5.052 123.794 118.700 0.070 0.000 2.525 183 N HA 0.442 5.182 4.740 0.001 0.000 0.271 183 N C -0.743 174.794 175.510 0.045 0.000 1.194 183 N CA -0.762 52.318 53.050 0.050 0.000 0.964 183 N CB 0.807 39.311 38.487 0.027 0.000 1.126 183 N HN 0.390 nan 8.380 nan 0.000 0.452 184 L N 2.355 123.601 121.223 0.040 0.000 2.485 184 L HA 0.010 4.350 4.340 0.001 0.000 0.275 184 L C 1.642 178.504 176.870 -0.013 0.000 1.207 184 L CA 0.247 55.099 54.840 0.020 0.000 0.855 184 L CB 0.530 42.570 42.059 -0.031 0.000 1.114 184 L HN 0.702 nan 8.230 nan 0.000 0.485 185 I N 1.953 122.516 120.570 -0.012 0.000 2.339 185 I HA -0.083 4.087 4.170 0.001 0.000 0.245 185 I C 0.858 176.946 176.117 -0.048 0.000 1.096 185 I CA 0.933 62.222 61.300 -0.018 0.000 1.408 185 I CB 0.172 38.173 38.000 0.002 0.000 1.092 185 I HN 0.671 nan 8.210 nan 0.000 0.423 186 K N 0.145 120.497 120.400 -0.081 0.000 2.469 186 K HA 0.341 4.662 4.320 0.001 0.000 0.254 186 K C -0.684 175.777 176.600 -0.232 0.000 0.939 186 K CA -0.693 55.518 56.287 -0.126 0.000 0.812 186 K CB 1.977 34.414 32.500 -0.104 0.000 1.301 186 K HN -0.182 nan 8.250 nan 0.000 0.433 187 T N -0.507 113.879 114.554 -0.280 0.000 2.899 187 T HA 0.473 4.823 4.350 0.001 0.000 0.284 187 T C 0.979 175.305 174.700 -0.623 0.000 1.004 187 T CA 1.202 63.008 62.100 -0.491 0.000 1.043 187 T CB 0.361 68.998 68.868 -0.386 0.000 1.013 187 T HN 0.982 nan 8.240 nan 0.000 0.518 188 G N 0.966 109.034 108.800 -1.220 0.000 2.176 188 G HA2 -0.099 3.862 3.960 0.001 0.000 0.232 188 G HA3 -0.099 3.862 3.960 0.001 0.000 0.232 188 G C 0.056 174.600 174.900 -0.592 0.000 0.986 188 G CA 0.084 44.643 45.100 -0.902 0.000 0.643 188 G HN 1.415 nan 8.290 nan 0.000 0.522 189 V N -0.162 119.380 119.914 -0.621 0.000 2.924 189 V HA 0.635 4.756 4.120 0.001 0.000 0.300 189 V C -1.111 174.961 176.094 -0.037 0.000 1.227 189 V CA -1.196 61.027 62.300 -0.127 0.000 0.954 189 V CB 1.058 32.867 31.823 -0.023 0.000 1.055 189 V HN 0.465 nan 8.190 nan 0.000 0.429 190 W N 5.281 126.756 121.300 0.293 0.000 1.828 190 W HA 0.518 5.179 4.660 0.001 0.000 0.470 190 W C 0.435 177.043 176.519 0.148 0.000 0.786 190 W CA 0.095 57.599 57.345 0.264 0.000 1.816 190 W CB 0.066 29.706 29.460 0.301 0.000 1.798 190 W HN 0.584 nan 8.180 nan 0.000 0.252 191 Q N 2.993 122.940 119.800 0.245 0.000 2.372 191 Q HA 0.634 4.975 4.340 0.001 0.000 0.273 191 Q C -0.322 175.745 176.000 0.112 0.000 1.078 191 Q CA -0.809 55.090 55.803 0.159 0.000 0.806 191 Q CB 2.132 30.928 28.738 0.097 0.000 1.332 191 Q HN 0.469 nan 8.270 nan 0.000 0.435 192 I N -1.732 118.895 120.570 0.095 0.000 3.206 192 I HA 0.546 4.717 4.170 0.001 0.000 0.313 192 I C -0.947 175.198 176.117 0.047 0.000 1.103 192 I CA -1.161 60.179 61.300 0.067 0.000 0.985 192 I CB 2.185 40.229 38.000 0.073 0.000 1.240 192 I HN 0.531 nan 8.210 nan 0.000 0.464 193 Q N 2.334 122.152 119.800 0.031 0.000 2.235 193 Q HA 0.462 4.802 4.340 0.001 0.000 0.250 193 Q C -1.194 174.802 176.000 -0.007 0.000 0.909 193 Q CA -0.705 55.106 55.803 0.014 0.000 0.910 193 Q CB 1.947 30.686 28.738 0.002 0.000 1.223 193 Q HN 0.723 nan 8.270 nan 0.000 0.432 194 M N 2.701 122.286 119.600 -0.026 0.000 2.528 194 M HA 0.308 4.789 4.480 0.001 0.000 0.321 194 M C -0.560 175.683 176.300 -0.095 0.000 1.153 194 M CA -0.175 55.087 55.300 -0.063 0.000 0.951 194 M CB 1.193 33.728 32.600 -0.107 0.000 1.705 194 M HN 0.472 nan 8.290 nan 0.000 0.451 195 K N 2.206 122.508 120.400 -0.163 0.000 2.373 195 K HA 0.435 4.755 4.320 0.001 0.000 0.202 195 K C -0.148 176.404 176.600 -0.079 0.000 1.025 195 K CA -0.031 56.124 56.287 -0.221 0.000 1.115 195 K CB 0.986 33.136 32.500 -0.583 0.000 0.858 195 K HN 0.890 nan 8.250 nan 0.000 0.525 196 G N 0.390 109.175 108.800 -0.026 0.000 2.368 196 G HA2 0.111 4.072 3.960 0.001 0.000 0.301 196 G HA3 0.111 4.072 3.960 0.001 0.000 0.301 196 G C -1.732 173.108 174.900 -0.100 0.000 1.640 196 G CA -0.913 44.177 45.100 -0.017 0.000 0.941 196 G HN -0.106 nan 8.290 nan 0.000 0.695 197 V N 1.350 121.149 119.914 -0.191 0.000 2.357 197 V HA 0.716 4.837 4.120 0.001 0.000 0.284 197 V C 0.277 176.221 176.094 -0.250 0.000 1.018 197 V CA -0.556 61.525 62.300 -0.366 0.000 0.841 197 V CB 1.456 32.999 31.823 -0.467 0.000 0.991 197 V HN 0.832 nan 8.190 nan 0.000 0.437 198 S N 3.473 119.005 115.700 -0.280 0.000 2.537 198 S HA 0.695 5.166 4.470 0.001 0.000 0.301 198 S C -0.424 174.065 174.600 -0.185 0.000 1.092 198 S CA -0.586 57.505 58.200 -0.182 0.000 1.048 198 S CB 2.049 65.159 63.200 -0.151 0.000 1.053 198 S HN 0.436 nan 8.310 nan 0.000 0.501 199 V N 3.088 122.933 119.914 -0.115 0.000 2.357 199 V HA 0.676 4.797 4.120 0.001 0.000 0.284 199 V C 1.031 177.092 176.094 -0.055 0.000 1.018 199 V CA 0.468 62.716 62.300 -0.087 0.000 0.841 199 V CB 0.124 31.911 31.823 -0.060 0.000 0.991 199 V HN 1.240 nan 8.190 nan 0.000 0.437 200 G N 5.436 114.210 108.800 -0.043 0.000 2.557 200 G HA2 -0.315 3.646 3.960 0.001 0.000 0.292 200 G HA3 -0.315 3.646 3.960 0.001 0.000 0.292 200 G C 0.877 175.751 174.900 -0.045 0.000 1.162 200 G CA 0.835 45.919 45.100 -0.028 0.000 0.964 200 G HN 1.581 nan 8.290 nan 0.000 0.541 201 S N -0.564 115.111 115.700 -0.040 0.000 2.629 201 S HA 0.614 5.085 4.470 0.001 0.000 0.236 201 S C 0.395 174.966 174.600 -0.049 0.000 1.010 201 S CA 0.968 59.139 58.200 -0.048 0.000 0.981 201 S CB 0.553 63.730 63.200 -0.039 0.000 0.919 201 S HN 1.298 nan 8.310 nan 0.000 0.514 202 S N 2.192 117.865 115.700 -0.046 0.000 2.451 202 S HA 0.477 4.948 4.470 0.001 0.000 0.301 202 S C -0.355 174.216 174.600 -0.048 0.000 1.116 202 S CA -0.578 57.599 58.200 -0.039 0.000 1.093 202 S CB 1.426 64.610 63.200 -0.027 0.000 1.017 202 S HN 0.340 nan 8.310 nan 0.000 0.482 203 T N 4.059 118.590 114.554 -0.038 0.000 2.738 203 T HA 0.212 4.562 4.350 0.001 0.000 0.293 203 T C 1.080 175.766 174.700 -0.023 0.000 0.913 203 T CA -0.139 61.939 62.100 -0.036 0.000 1.103 203 T CB -0.079 68.780 68.868 -0.015 0.000 0.880 203 T HN 0.472 nan 8.240 nan 0.000 0.526 204 L N 2.770 123.976 121.223 -0.029 0.000 2.467 204 L HA 0.398 4.739 4.340 0.001 0.000 0.213 204 L C 0.371 177.254 176.870 0.022 0.000 1.053 204 L CA 0.500 55.337 54.840 -0.005 0.000 0.847 204 L CB 0.089 42.144 42.059 -0.007 0.000 1.075 204 L HN 0.434 nan 8.230 nan 0.000 0.479 205 L N -2.024 119.213 121.223 0.023 0.000 2.303 205 L HA 0.310 4.650 4.340 0.001 0.000 0.256 205 L C 0.330 177.239 176.870 0.065 0.000 1.034 205 L CA -0.781 54.111 54.840 0.086 0.000 0.832 205 L CB 2.335 44.515 42.059 0.202 0.000 1.403 205 L HN -0.030 nan 8.230 nan 0.000 0.419 206 c N 0.961 119.634 118.600 0.122 0.000 4.028 206 c HA -0.144 4.427 4.570 0.001 0.000 0.300 206 c C 1.438 175.550 174.090 0.037 0.000 1.399 206 c CA 0.664 57.051 56.329 0.098 0.000 2.051 206 c CB -1.903 40.653 42.510 0.075 0.000 1.318 206 c HN 0.988 nan 8.230 nan 0.000 0.696 207 E N 0.159 120.381 120.200 0.036 0.000 2.285 207 E HA 0.024 4.375 4.350 0.001 0.000 0.194 207 E C 1.190 177.799 176.600 0.015 0.000 0.997 207 E CA 1.347 57.759 56.400 0.021 0.000 0.845 207 E CB -0.036 29.676 29.700 0.021 0.000 0.782 207 E HN 0.739 nan 8.360 nan 0.000 0.491 208 D N 0.005 120.417 120.400 0.020 0.000 2.463 208 D HA 0.260 4.901 4.640 0.001 0.000 0.224 208 D C 0.358 176.664 176.300 0.010 0.000 1.174 208 D CA 0.553 54.561 54.000 0.013 0.000 0.829 208 D CB 0.455 41.266 40.800 0.017 0.000 0.993 208 D HN 0.151 nan 8.370 nan 0.000 0.497 209 G N 0.455 109.259 108.800 0.006 0.000 2.758 209 G HA2 -0.037 3.924 3.960 0.001 0.000 0.686 209 G HA3 -0.037 3.924 3.960 0.001 0.000 0.686 209 G C 0.085 175.009 174.900 0.040 0.000 1.389 209 G CA -0.672 44.428 45.100 0.000 0.000 0.845 209 G HN 0.633 nan 8.290 nan 0.000 0.572 210 c N -1.120 117.509 118.600 0.047 0.000 3.272 210 c HA 0.858 5.429 4.570 0.001 0.000 0.363 210 c C -0.388 173.761 174.090 0.100 0.000 1.514 210 c CA -1.251 55.143 56.329 0.108 0.000 1.185 210 c CB 0.809 43.449 42.510 0.216 0.000 1.716 210 c HN 1.244 nan 8.230 nan 0.000 0.440 211 L N 1.504 122.822 121.223 0.157 0.000 2.334 211 L HA 0.768 5.108 4.340 0.001 0.000 0.276 211 L C 0.234 177.212 176.870 0.181 0.000 1.014 211 L CA -0.503 54.414 54.840 0.128 0.000 0.815 211 L CB 1.649 43.773 42.059 0.110 0.000 1.268 211 L HN 1.044 nan 8.230 nan 0.000 0.428 212 A N 3.637 126.522 122.820 0.109 0.000 2.291 212 A HA 0.648 4.969 4.320 0.001 0.000 0.311 212 A C -0.984 176.658 177.584 0.097 0.000 1.224 212 A CA -0.402 51.691 52.037 0.094 0.000 0.821 212 A CB 1.016 19.991 19.000 -0.041 0.000 1.172 212 A HN 0.688 nan 8.150 nan 0.000 0.494 213 L N 3.564 124.860 121.223 0.122 0.000 2.292 213 L HA 0.470 4.811 4.340 0.001 0.000 0.284 213 L C -0.556 176.389 176.870 0.124 0.000 1.065 213 L CA -0.539 54.389 54.840 0.146 0.000 0.806 213 L CB 1.485 43.634 42.059 0.150 0.000 1.175 213 L HN 0.444 nan 8.230 nan 0.000 0.431 214 V N 4.189 124.211 119.914 0.180 0.000 2.356 214 V HA 0.167 4.288 4.120 0.001 0.000 0.258 214 V C -0.332 175.850 176.094 0.146 0.000 1.065 214 V CA -0.233 62.162 62.300 0.159 0.000 0.935 214 V CB 0.689 32.645 31.823 0.221 0.000 1.061 214 V HN 0.607 nan 8.190 nan 0.000 0.484 215 D N 3.537 123.985 120.400 0.081 0.000 2.440 215 D HA 0.231 4.872 4.640 0.001 0.000 0.239 215 D C 1.240 177.531 176.300 -0.016 0.000 1.084 215 D CA -0.224 53.798 54.000 0.036 0.000 0.843 215 D CB 2.082 42.935 40.800 0.088 0.000 1.097 215 D HN 0.543 nan 8.370 nan 0.000 0.531 216 T N 0.043 114.490 114.554 -0.179 0.000 3.055 216 T HA 0.087 4.437 4.350 0.001 0.000 0.265 216 T C 1.568 176.281 174.700 0.021 0.000 1.111 216 T CA 0.469 62.444 62.100 -0.208 0.000 1.118 216 T CB 0.125 68.481 68.868 -0.853 0.000 0.909 216 T HN 0.336 nan 8.240 nan 0.000 0.501 217 G N 0.540 109.335 108.800 -0.008 0.000 3.284 217 G HA2 0.547 4.507 3.960 0.001 0.000 0.236 217 G HA3 0.547 4.507 3.960 0.001 0.000 0.236 217 G C 0.304 175.225 174.900 0.036 0.000 1.158 217 G CA -0.067 45.036 45.100 0.005 0.000 0.774 217 G HN 0.760 nan 8.290 nan 0.000 0.545 218 A N 0.153 123.025 122.820 0.087 0.000 2.271 218 A HA 0.633 4.954 4.320 0.001 0.000 0.317 218 A C 1.235 178.904 177.584 0.142 0.000 1.245 218 A CA -0.258 51.848 52.037 0.115 0.000 0.857 218 A CB 1.091 20.183 19.000 0.154 0.000 1.175 218 A HN 0.101 nan 8.150 nan 0.000 0.512 219 S N 1.362 117.104 115.700 0.070 0.000 2.423 219 S HA 0.001 4.472 4.470 0.001 0.000 0.231 219 S C 0.368 175.169 174.600 0.335 0.000 1.014 219 S CA 1.229 59.495 58.200 0.110 0.000 0.965 219 S CB -0.295 62.816 63.200 -0.148 0.000 0.785 219 S HN 0.717 nan 8.310 nan 0.000 0.495 220 Y N -0.211 120.163 120.300 0.124 0.000 2.772 220 Y HA 0.579 5.130 4.550 0.001 0.000 0.324 220 Y C 0.341 176.345 175.900 0.174 0.000 1.169 220 Y CA -2.683 55.482 58.100 0.107 0.000 1.198 220 Y CB 0.034 38.440 38.460 -0.090 0.000 1.402 220 Y HN -0.084 nan 8.280 nan 0.000 0.577 221 I N 1.000 121.786 120.570 0.361 0.000 2.385 221 I HA 0.343 4.513 4.170 0.001 0.000 0.294 221 I C 0.019 176.356 176.117 0.367 0.000 0.988 221 I CA -0.315 61.154 61.300 0.282 0.000 1.265 221 I CB 1.474 39.603 38.000 0.216 0.000 1.388 221 I HN 0.498 nan 8.210 nan 0.000 0.480 222 S N 4.291 120.171 115.700 0.300 0.000 2.600 222 S HA 0.932 5.402 4.470 0.001 0.000 0.300 222 S C -0.612 173.980 174.600 -0.013 0.000 1.087 222 S CA -0.440 57.864 58.200 0.172 0.000 0.965 222 S CB 2.213 65.484 63.200 0.119 0.000 1.089 222 S HN 0.870 nan 8.310 nan 0.000 0.496 223 G N 0.969 109.566 108.800 -0.338 0.000 2.677 223 G HA2 0.555 4.515 3.960 0.001 0.000 0.291 223 G HA3 0.555 4.515 3.960 0.001 0.000 0.291 223 G C -0.561 174.004 174.900 -0.558 0.000 1.435 223 G CA -0.263 44.279 45.100 -0.929 0.000 0.826 223 G HN 1.354 nan 8.290 nan 0.000 0.491 224 S N -0.389 114.960 115.700 -0.586 0.000 2.589 224 S HA 0.276 4.747 4.470 0.001 0.000 0.265 224 S C 1.516 175.971 174.600 -0.242 0.000 1.342 224 S CA 0.774 58.785 58.200 -0.315 0.000 1.005 224 S CB 1.095 64.142 63.200 -0.254 0.000 0.909 224 S HN 0.596 nan 8.310 nan 0.000 0.555 225 T N 2.388 116.859 114.554 -0.138 0.000 2.635 225 T HA -0.154 4.196 4.350 0.001 0.000 0.267 225 T C 2.548 177.208 174.700 -0.067 0.000 1.040 225 T CA 2.382 64.437 62.100 -0.075 0.000 1.156 225 T CB -1.394 67.454 68.868 -0.033 0.000 0.863 225 T HN 0.950 nan 8.240 nan 0.000 0.430 226 S N 0.807 116.468 115.700 -0.066 0.000 2.383 226 S HA -0.145 4.325 4.470 0.001 0.000 0.229 226 S C 2.335 176.903 174.600 -0.054 0.000 1.030 226 S CA 2.026 60.200 58.200 -0.043 0.000 1.002 226 S CB -0.571 62.610 63.200 -0.033 0.000 0.829 226 S HN 0.399 nan 8.310 nan 0.000 0.467 227 S N 0.546 116.179 115.700 -0.112 0.000 2.377 227 S HA 0.093 4.564 4.470 0.001 0.000 0.223 227 S C 1.744 176.284 174.600 -0.100 0.000 1.030 227 S CA 0.671 58.815 58.200 -0.095 0.000 0.970 227 S CB -0.165 62.890 63.200 -0.242 0.000 0.830 227 S HN 0.538 nan 8.310 nan 0.000 0.473 228 I N 2.110 122.570 120.570 -0.183 0.000 2.394 228 I HA -0.084 4.087 4.170 0.001 0.000 0.251 228 I C 2.274 178.284 176.117 -0.178 0.000 1.136 228 I CA 1.134 62.314 61.300 -0.199 0.000 1.425 228 I CB -1.331 36.526 38.000 -0.239 0.000 1.079 228 I HN 0.362 nan 8.210 nan 0.000 0.425 229 E N 0.937 121.091 120.200 -0.076 0.000 2.058 229 E HA -0.255 4.095 4.350 0.001 0.000 0.194 229 E C 2.130 178.723 176.600 -0.013 0.000 0.997 229 E CA 1.478 57.874 56.400 -0.008 0.000 0.801 229 E CB 0.030 29.745 29.700 0.024 0.000 0.746 229 E HN 0.322 nan 8.360 nan 0.000 0.450 230 K N 0.328 120.722 120.400 -0.010 0.000 2.097 230 K HA -0.150 4.170 4.320 0.001 0.000 0.206 230 K C 1.993 178.592 176.600 -0.003 0.000 1.049 230 K CA 0.627 56.917 56.287 0.005 0.000 0.933 230 K CB -0.169 32.343 32.500 0.020 0.000 0.717 230 K HN 0.022 nan 8.250 nan 0.000 0.442 231 L N 0.255 121.468 121.223 -0.016 0.000 2.005 231 L HA -0.129 4.211 4.340 0.001 0.000 0.207 231 L C 1.847 178.679 176.870 -0.064 0.000 1.072 231 L CA 1.714 56.538 54.840 -0.027 0.000 0.744 231 L CB -0.314 41.742 42.059 -0.005 0.000 0.895 231 L HN 0.168 nan 8.230 nan 0.000 0.433 232 M N -0.674 118.853 119.600 -0.122 0.000 2.159 232 M HA -0.202 4.278 4.480 0.001 0.000 0.263 232 M C 2.197 178.499 176.300 0.003 0.000 1.063 232 M CA 1.465 56.702 55.300 -0.104 0.000 1.110 232 M CB -1.267 31.200 32.600 -0.221 0.000 1.374 232 M HN 0.389 nan 8.290 nan 0.000 0.411 233 E N 0.274 120.481 120.200 0.011 0.000 2.058 233 E HA -0.167 4.183 4.350 0.001 0.000 0.194 233 E C 2.009 178.623 176.600 0.024 0.000 0.997 233 E CA 1.519 57.938 56.400 0.031 0.000 0.801 233 E CB -0.058 29.659 29.700 0.027 0.000 0.746 233 E HN 0.523 nan 8.360 nan 0.000 0.450 234 A N 0.404 123.230 122.820 0.010 0.000 2.014 234 A HA -0.075 4.246 4.320 0.001 0.000 0.218 234 A C 1.994 179.588 177.584 0.016 0.000 1.163 234 A CA 0.790 52.832 52.037 0.009 0.000 0.652 234 A CB -0.214 18.784 19.000 -0.004 0.000 0.808 234 A HN 0.150 nan 8.150 nan 0.000 0.449 235 L N -1.776 119.458 121.223 0.017 0.000 2.477 235 L HA 0.221 4.561 4.340 0.001 0.000 0.220 235 L C 1.523 178.429 176.870 0.060 0.000 1.106 235 L CA 0.592 55.458 54.840 0.043 0.000 0.851 235 L CB -0.121 41.968 42.059 0.049 0.000 0.994 235 L HN 0.549 nan 8.230 nan 0.000 0.462 236 G N 0.773 109.607 108.800 0.056 0.000 2.165 236 G HA2 -0.150 3.810 3.960 0.001 0.000 0.226 236 G HA3 -0.150 3.810 3.960 0.001 0.000 0.226 236 G C 0.085 175.036 174.900 0.085 0.000 1.035 236 G CA 0.004 45.142 45.100 0.063 0.000 0.744 236 G HN 0.458 nan 8.290 nan 0.000 0.501 237 A N -0.291 122.596 122.820 0.111 0.000 2.312 237 A HA 0.854 5.174 4.320 0.001 0.000 0.328 237 A C 0.298 178.009 177.584 0.212 0.000 1.158 237 A CA -0.132 52.004 52.037 0.165 0.000 0.821 237 A CB 1.163 20.283 19.000 0.200 0.000 1.170 237 A HN 0.917 nan 8.150 nan 0.000 0.490 238 K N 1.215 121.719 120.400 0.174 0.000 2.130 238 K HA 0.412 4.733 4.320 0.001 0.000 0.268 238 K C -0.227 176.385 176.600 0.020 0.000 0.983 238 K CA -0.821 55.528 56.287 0.104 0.000 0.893 238 K CB 1.723 34.252 32.500 0.049 0.000 1.066 238 K HN 0.761 nan 8.250 nan 0.000 0.450 239 K N 2.087 122.415 120.400 -0.120 0.000 2.227 239 K HA 0.228 4.549 4.320 0.001 0.000 0.280 239 K C -0.248 176.199 176.600 -0.255 0.000 1.041 239 K CA -0.472 55.553 56.287 -0.437 0.000 0.905 239 K CB 0.531 32.800 32.500 -0.385 0.000 1.068 239 K HN 0.382 nan 8.250 nan 0.000 0.470 240 R N 3.017 123.358 120.500 -0.265 0.000 2.875 240 R HA 0.208 4.548 4.340 0.001 0.000 0.251 240 R C 0.982 177.178 176.300 -0.172 0.000 1.123 240 R CA -0.701 55.315 56.100 -0.140 0.000 1.064 240 R CB 0.569 30.850 30.300 -0.033 0.000 1.205 240 R HN 0.649 nan 8.270 nan 0.000 0.503 241 L N 0.264 121.365 121.223 -0.203 0.000 2.056 241 L HA 0.071 4.411 4.340 0.001 0.000 0.207 241 L C 0.117 176.903 176.870 -0.139 0.000 1.078 241 L CA 1.802 56.469 54.840 -0.289 0.000 0.749 241 L CB -0.108 41.596 42.059 -0.592 0.000 0.901 241 L HN 0.299 nan 8.230 nan 0.000 0.433 245 Y N -0.682 119.702 120.300 0.139 0.000 2.334 245 Y HA 0.662 5.213 4.550 0.001 0.000 0.328 245 Y C 0.289 176.237 175.900 0.080 0.000 1.130 245 Y CA -0.500 57.657 58.100 0.096 0.000 1.163 245 Y CB 1.888 40.395 38.460 0.078 0.000 1.207 245 Y HN 0.308 nan 8.280 nan 0.000 0.471 246 V N 2.849 122.875 119.914 0.186 0.000 3.078 246 V HA 0.668 4.789 4.120 0.001 0.000 0.311 246 V C -1.233 174.932 176.094 0.118 0.000 1.138 246 V CA -0.902 61.475 62.300 0.129 0.000 1.007 246 V CB 2.746 34.618 31.823 0.083 0.000 1.045 246 V HN 0.482 nan 8.190 nan 0.000 0.432 247 V N 2.263 122.230 119.914 0.088 0.000 2.971 247 V HA 0.482 4.602 4.120 0.001 0.000 0.309 247 V C -0.646 175.475 176.094 0.045 0.000 1.130 247 V CA -1.079 61.264 62.300 0.071 0.000 0.964 247 V CB 2.666 34.533 31.823 0.074 0.000 1.029 247 V HN 0.925 nan 8.190 nan 0.000 0.427 248 K N 2.767 123.191 120.400 0.039 0.000 2.451 248 K HA 0.083 4.403 4.320 0.001 0.000 0.280 248 K C 0.961 177.572 176.600 0.017 0.000 1.020 248 K CA -0.045 56.259 56.287 0.028 0.000 1.008 248 K CB 0.175 32.692 32.500 0.028 0.000 0.917 248 K HN 0.759 nan 8.250 nan 0.000 0.478 249 c N 2.338 120.940 118.600 0.003 0.000 2.409 249 c HA -0.144 4.426 4.570 0.001 0.000 0.284 249 c C 1.976 176.061 174.090 -0.008 0.000 1.354 249 c CA 1.207 57.519 56.329 -0.027 0.000 1.787 249 c CB -1.799 40.671 42.510 -0.066 0.000 1.900 249 c HN 0.986 nan 8.230 nan 0.000 0.520 250 N N 1.270 119.985 118.700 0.026 0.000 2.396 250 N HA -0.114 4.626 4.740 0.001 0.000 0.180 250 N C 1.216 176.760 175.510 0.057 0.000 1.028 250 N CA 0.829 53.915 53.050 0.060 0.000 0.893 250 N CB -0.442 38.080 38.487 0.058 0.000 0.967 250 N HN 0.571 nan 8.380 nan 0.000 0.440 251 E N 0.181 120.403 120.200 0.036 0.000 2.502 251 E HA 0.031 4.381 4.350 0.001 0.000 0.194 251 E C 1.950 178.564 176.600 0.024 0.000 1.062 251 E CA 0.182 56.602 56.400 0.034 0.000 0.867 251 E CB -0.001 29.719 29.700 0.034 0.000 0.888 251 E HN 0.580 nan 8.360 nan 0.000 0.510 252 G N 2.949 111.755 108.800 0.010 0.000 2.505 252 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 252 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 252 G C -0.903 173.980 174.900 -0.028 0.000 1.145 252 G CA 0.549 45.632 45.100 -0.028 0.000 0.761 252 G HN 0.262 nan 8.290 nan 0.000 0.571 253 P HA 0.154 nan 4.420 nan 0.000 0.256 253 P C 1.125 178.430 177.300 0.008 0.000 1.384 253 P CA 0.944 64.053 63.100 0.015 0.000 0.879 253 P CB 0.277 32.013 31.700 0.060 0.000 1.403 254 T N -4.620 109.942 114.554 0.013 0.000 3.054 254 T HA 0.198 4.549 4.350 0.001 0.000 0.255 254 T C 0.500 175.215 174.700 0.025 0.000 1.035 254 T CA -0.140 61.971 62.100 0.018 0.000 0.941 254 T CB -0.297 68.586 68.868 0.024 0.000 1.026 254 T HN -0.196 nan 8.240 nan 0.000 0.533 255 L N 3.875 125.111 121.223 0.022 0.000 2.410 255 L HA 0.436 4.777 4.340 0.001 0.000 0.273 255 L C -1.986 174.934 176.870 0.082 0.000 1.152 255 L CA -1.960 52.918 54.840 0.064 0.000 0.855 255 L CB 0.324 42.424 42.059 0.068 0.000 1.129 255 L HN 0.091 nan 8.230 nan 0.000 0.463 256 P HA 0.167 nan 4.420 nan 0.000 0.274 256 P C -1.252 176.138 177.300 0.151 0.000 1.246 256 P CA -0.618 62.535 63.100 0.090 0.000 0.795 256 P CB 0.345 32.077 31.700 0.054 0.000 1.006 257 D N 0.276 120.733 120.400 0.096 0.000 2.339 257 D HA 0.311 4.952 4.640 0.001 0.000 0.245 257 D C -0.173 176.159 176.300 0.053 0.000 1.115 257 D CA -0.051 54.024 54.000 0.124 0.000 0.917 257 D CB 0.340 41.181 40.800 0.069 0.000 1.192 257 D HN 0.211 nan 8.370 nan 0.000 0.428 258 I N 0.165 120.753 120.570 0.031 0.000 2.569 258 I HA 0.366 4.536 4.170 0.001 0.000 0.296 258 I C -0.522 175.447 176.117 -0.248 0.000 1.028 258 I CA -0.727 60.464 61.300 -0.182 0.000 1.082 258 I CB 1.998 39.827 38.000 -0.284 0.000 1.264 258 I HN 0.276 nan 8.210 nan 0.000 0.429 259 S N 4.565 119.999 115.700 -0.444 0.000 2.547 259 S HA 0.632 5.102 4.470 0.001 0.000 0.281 259 S C -0.981 173.275 174.600 -0.573 0.000 1.118 259 S CA -0.583 57.413 58.200 -0.340 0.000 0.947 259 S CB 1.349 64.449 63.200 -0.168 0.000 1.053 259 S HN 0.267 nan 8.310 nan 0.000 0.482 260 F N 1.715 121.680 119.950 0.025 0.000 2.427 260 F HA 0.350 4.877 4.527 0.001 0.000 0.346 260 F C 0.719 176.587 175.800 0.113 0.000 1.120 260 F CA -0.578 57.412 58.000 -0.016 0.000 1.033 260 F CB 0.833 39.797 39.000 -0.061 0.000 1.126 260 F HN 0.674 nan 8.300 nan 0.000 0.462 261 H N 5.070 124.184 119.070 0.074 0.000 2.818 261 H HA 0.504 5.060 4.556 0.001 0.000 0.269 261 H C -1.141 174.243 175.328 0.093 0.000 1.277 261 H CA -0.527 55.559 56.048 0.063 0.000 1.290 261 H CB 0.324 30.078 29.762 -0.014 0.000 1.479 261 H HN 0.561 nan 8.280 nan 0.000 0.507 262 L N 5.577 127.073 121.223 0.455 0.000 2.298 262 L HA 0.334 4.675 4.340 0.001 0.000 0.284 262 L C 1.135 178.215 176.870 0.349 0.000 1.013 262 L CA -0.042 54.973 54.840 0.293 0.000 0.824 262 L CB 1.595 43.765 42.059 0.184 0.000 1.221 262 L HN 0.994 nan 8.230 nan 0.000 0.418 263 G N 2.987 111.886 108.800 0.166 0.000 2.591 263 G HA2 -0.325 3.636 3.960 0.001 0.000 0.298 263 G HA3 -0.325 3.636 3.960 0.001 0.000 0.298 263 G C 0.758 175.768 174.900 0.184 0.000 1.195 263 G CA 0.200 45.393 45.100 0.155 0.000 0.989 263 G HN 0.918 nan 8.290 nan 0.000 0.551 264 G N 0.287 109.200 108.800 0.188 0.000 3.233 264 G HA2 0.479 4.440 3.960 0.001 0.000 0.227 264 G HA3 0.479 4.440 3.960 0.001 0.000 0.227 264 G C 0.560 175.496 174.900 0.060 0.000 1.175 264 G CA 1.193 46.380 45.100 0.146 0.000 0.781 264 G HN 0.655 nan 8.290 nan 0.000 0.542 265 K N 0.026 120.459 120.400 0.055 0.000 2.444 265 K HA 0.420 4.740 4.320 0.001 0.000 0.252 265 K C -1.019 175.403 176.600 -0.297 0.000 0.993 265 K CA -0.836 55.278 56.287 -0.288 0.000 0.847 265 K CB 1.942 33.992 32.500 -0.751 0.000 1.340 265 K HN -0.103 nan 8.250 nan 0.000 0.446 266 E N 1.417 121.338 120.200 -0.464 0.000 2.175 266 E HA 0.236 4.587 4.350 0.001 0.000 0.278 266 E C -1.194 175.139 176.600 -0.444 0.000 0.969 266 E CA -0.334 55.867 56.400 -0.332 0.000 0.796 266 E CB 1.006 30.531 29.700 -0.293 0.000 1.104 266 E HN 0.387 nan 8.360 nan 0.000 0.395 267 Y N 0.825 121.070 120.300 -0.092 0.000 2.388 267 Y HA 0.229 4.780 4.550 0.001 0.000 0.328 267 Y C 0.296 176.283 175.900 0.146 0.000 0.963 267 Y CA -0.509 57.483 58.100 -0.180 0.000 1.240 267 Y CB 1.647 39.817 38.460 -0.483 0.000 1.118 267 Y HN 0.127 nan 8.280 nan 0.000 0.484 268 T N 5.481 120.212 114.554 0.294 0.000 2.771 268 T HA 0.582 4.932 4.350 0.001 0.000 0.281 268 T C -0.334 174.552 174.700 0.309 0.000 0.982 268 T CA -0.633 61.616 62.100 0.248 0.000 0.978 268 T CB 0.493 69.426 68.868 0.109 0.000 0.930 268 T HN 0.362 nan 8.240 nan 0.000 0.447 269 L N 3.494 124.906 121.223 0.315 0.000 2.317 269 L HA 0.612 4.952 4.340 0.001 0.000 0.281 269 L C 1.020 178.058 176.870 0.280 0.000 1.024 269 L CA -0.973 54.050 54.840 0.306 0.000 0.810 269 L CB 1.731 44.050 42.059 0.433 0.000 1.240 269 L HN 0.703 nan 8.230 nan 0.000 0.427 270 T N -2.607 112.048 114.554 0.168 0.000 2.923 270 T HA 0.181 4.532 4.350 0.001 0.000 0.281 270 T C 1.268 175.875 174.700 -0.156 0.000 0.995 270 T CA -0.064 62.085 62.100 0.083 0.000 0.985 270 T CB 1.570 70.445 68.868 0.012 0.000 1.114 270 T HN 0.669 nan 8.240 nan 0.000 0.548 271 S N 0.693 116.197 115.700 -0.327 0.000 2.400 271 S HA -0.227 4.243 4.470 0.001 0.000 0.234 271 S C 2.309 176.579 174.600 -0.551 0.000 1.049 271 S CA 1.327 59.094 58.200 -0.722 0.000 1.039 271 S CB -1.420 61.581 63.200 -0.332 0.000 0.856 271 S HN 1.155 nan 8.310 nan 0.000 0.465 272 A N 1.502 124.167 122.820 -0.258 0.000 2.067 272 A HA -0.032 4.288 4.320 0.001 0.000 0.219 272 A C 1.829 179.335 177.584 -0.130 0.000 1.158 272 A CA 1.407 53.354 52.037 -0.149 0.000 0.661 272 A CB -0.415 18.546 19.000 -0.065 0.000 0.801 272 A HN 0.645 nan 8.150 nan 0.000 0.452 273 D N -1.952 118.372 120.400 -0.127 0.000 2.355 273 D HA 0.034 4.674 4.640 0.001 0.000 0.206 273 D C 0.994 177.286 176.300 -0.013 0.000 1.010 273 D CA 0.977 54.956 54.000 -0.035 0.000 0.875 273 D CB -0.013 40.814 40.800 0.045 0.000 0.966 273 D HN 0.808 nan 8.370 nan 0.000 0.512 274 Y N -0.759 119.473 120.300 -0.114 0.000 2.557 274 Y HA 0.471 5.021 4.550 0.001 0.000 0.247 274 Y C -0.234 175.463 175.900 -0.338 0.000 1.164 274 Y CA -0.630 57.346 58.100 -0.206 0.000 1.218 274 Y CB 0.097 38.506 38.460 -0.085 0.000 1.210 274 Y HN -0.375 nan 8.280 nan 0.000 0.529 275 V N 2.004 121.684 119.914 -0.389 0.000 2.459 275 V HA 0.252 4.373 4.120 0.001 0.000 0.295 275 V C -0.901 175.021 176.094 -0.287 0.000 1.029 275 V CA -0.707 61.405 62.300 -0.312 0.000 0.874 275 V CB 1.070 32.724 31.823 -0.280 0.000 0.985 275 V HN 0.087 nan 8.190 nan 0.000 0.438 276 F N 2.979 122.894 119.950 -0.058 0.000 2.567 276 F HA 0.309 4.836 4.527 0.001 0.000 0.352 276 F C 0.986 176.723 175.800 -0.105 0.000 1.229 276 F CA -0.571 57.391 58.000 -0.064 0.000 1.228 276 F CB 0.332 39.309 39.000 -0.038 0.000 1.568 276 F HN 0.494 nan 8.300 nan 0.000 0.634 277 Q N 2.489 122.292 119.800 0.005 0.000 2.736 277 Q HA -0.036 4.305 4.340 0.001 0.000 0.234 277 Q C 1.367 177.252 176.000 -0.191 0.000 1.354 277 Q CA 0.223 55.922 55.803 -0.173 0.000 0.891 277 Q CB -0.128 28.451 28.738 -0.264 0.000 1.665 277 Q HN 0.727 nan 8.270 nan 0.000 0.563 278 E N -0.362 119.764 120.200 -0.124 0.000 2.106 278 E HA -0.026 4.324 4.350 0.001 0.000 0.192 278 E C -0.144 176.366 176.600 -0.151 0.000 0.984 278 E CA 0.754 57.094 56.400 -0.100 0.000 0.806 278 E CB 0.195 29.863 29.700 -0.054 0.000 0.750 278 E HN 0.362 nan 8.360 nan 0.000 0.458 279 S N -0.795 114.756 115.700 -0.247 0.000 2.596 279 S HA 0.353 4.824 4.470 0.001 0.000 0.270 279 S C -1.282 173.077 174.600 -0.402 0.000 1.155 279 S CA -0.891 57.167 58.200 -0.236 0.000 0.827 279 S CB 0.537 63.699 63.200 -0.064 0.000 1.130 279 S HN 0.189 nan 8.310 nan 0.000 0.467 280 Y N 1.139 121.442 120.300 0.006 0.000 2.827 280 Y HA 0.380 4.930 4.550 0.001 0.000 0.373 280 Y C -0.267 175.636 175.900 0.005 0.000 1.198 280 Y CA -0.883 57.218 58.100 0.003 0.000 1.589 280 Y CB -0.320 38.139 38.460 -0.002 0.000 1.682 280 Y HN 0.332 nan 8.280 nan 0.000 0.506 281 L N 1.193 122.429 121.223 0.020 0.000 2.534 281 L HA -0.027 4.313 4.340 0.001 0.000 0.271 281 L C 0.191 177.081 176.870 0.032 0.000 1.178 281 L CA 0.097 54.955 54.840 0.030 0.000 0.907 281 L CB -0.364 41.718 42.059 0.039 0.000 1.164 281 L HN 0.496 nan 8.230 nan 0.000 0.482 282 c N 2.498 121.117 118.600 0.032 0.000 2.355 282 c HA 0.520 5.091 4.570 0.001 0.000 0.332 282 c C 0.725 174.862 174.090 0.077 0.000 1.255 282 c CA -0.655 55.697 56.329 0.038 0.000 1.792 282 c CB 1.256 43.760 42.510 -0.011 0.000 2.300 282 c HN 0.831 nan 8.230 nan 0.000 0.515 283 T N 4.890 119.524 114.554 0.133 0.000 2.869 283 T HA 0.326 4.677 4.350 0.001 0.000 0.295 283 T C -0.041 174.687 174.700 0.047 0.000 0.987 283 T CA -0.112 62.084 62.100 0.161 0.000 1.109 283 T CB 0.299 69.353 68.868 0.310 0.000 0.932 283 T HN 0.354 nan 8.240 nan 0.000 0.518 284 L N 2.144 123.375 121.223 0.012 0.000 2.334 284 L HA 0.495 4.836 4.340 0.001 0.000 0.277 284 L C 0.879 177.519 176.870 -0.384 0.000 1.075 284 L CA -0.909 53.883 54.840 -0.079 0.000 0.804 284 L CB 1.116 43.210 42.059 0.057 0.000 1.174 284 L HN 0.730 nan 8.230 nan 0.000 0.438 285 A N 5.526 128.005 122.820 -0.568 0.000 3.117 285 A HA 0.560 4.880 4.320 0.001 0.000 0.255 285 A C 0.001 177.236 177.584 -0.582 0.000 1.583 285 A CA 0.017 51.476 52.037 -0.962 0.000 1.234 285 A CB -0.758 17.772 19.000 -0.783 0.000 1.076 285 A HN 0.604 nan 8.150 nan 0.000 0.653 286 I N -0.038 120.318 120.570 -0.358 0.000 2.752 286 I HA 0.421 4.591 4.170 0.001 0.000 0.295 286 I C -0.357 175.901 176.117 0.235 0.000 1.219 286 I CA -0.682 60.637 61.300 0.032 0.000 1.030 286 I CB 2.409 40.403 38.000 -0.009 0.000 1.259 286 I HN 0.752 nan 8.210 nan 0.000 0.423 287 H N 3.011 122.200 119.070 0.198 0.000 2.933 287 H HA 0.889 5.445 4.556 0.001 0.000 0.310 287 H C -1.312 174.111 175.328 0.158 0.000 1.351 287 H CA -1.319 54.893 56.048 0.274 0.000 1.137 287 H CB 1.556 31.585 29.762 0.444 0.000 1.853 287 H HN 0.627 nan 8.280 nan 0.000 0.539 288 A N 1.573 124.437 122.820 0.073 0.000 2.304 288 A HA 0.643 4.963 4.320 0.001 0.000 0.301 288 A C -0.565 176.867 177.584 -0.254 0.000 1.132 288 A CA -0.604 51.375 52.037 -0.097 0.000 0.819 288 A CB 0.771 19.774 19.000 0.005 0.000 1.094 288 A HN 0.569 nan 8.150 nan 0.000 0.492 289 M N 2.495 121.969 119.600 -0.209 0.000 2.265 289 M HA 0.181 4.661 4.480 0.001 0.000 0.262 289 M C -1.921 174.307 176.300 -0.120 0.000 1.026 289 M CA -0.485 54.714 55.300 -0.168 0.000 0.987 289 M CB 1.927 34.429 32.600 -0.163 0.000 1.937 289 M HN 0.674 nan 8.290 nan 0.000 0.481 290 D N 4.836 125.187 120.400 -0.081 0.000 2.365 290 D HA 0.401 5.042 4.640 0.001 0.000 0.237 290 D C -0.124 176.155 176.300 -0.036 0.000 1.190 290 D CA 0.055 54.017 54.000 -0.063 0.000 0.867 290 D CB 1.280 42.052 40.800 -0.047 0.000 1.050 290 D HN 0.491 nan 8.370 nan 0.000 0.491 291 I N 4.377 124.928 120.570 -0.031 0.000 2.315 291 I HA 0.169 4.339 4.170 0.001 0.000 0.291 291 I C -2.096 174.019 176.117 -0.003 0.000 1.006 291 I CA -1.937 59.361 61.300 -0.003 0.000 1.265 291 I CB 1.290 39.297 38.000 0.012 0.000 1.387 291 I HN -0.026 nan 8.210 nan 0.000 0.475 292 P HA 0.193 nan 4.420 nan 0.000 0.272 292 P C -2.525 174.777 177.300 0.004 0.000 1.230 292 P CA -1.172 61.928 63.100 0.000 0.000 0.788 292 P CB -0.180 31.520 31.700 0.001 0.000 0.949 293 P HA 0.181 nan 4.420 nan 0.000 0.276 293 P C -1.559 175.741 177.300 0.000 0.000 1.261 293 P CA -1.398 61.703 63.100 0.002 0.000 0.800 293 P CB -0.707 30.993 31.700 -0.000 0.000 1.066 294 P HA -0.101 nan 4.420 nan 0.000 0.225 294 P C 1.420 178.723 177.300 0.004 0.000 1.156 294 P CA 1.311 64.411 63.100 -0.001 0.000 0.787 294 P CB -0.327 31.369 31.700 -0.007 0.000 0.802 295 T N -1.274 113.286 114.554 0.011 0.000 2.857 295 T HA 0.078 4.429 4.350 0.001 0.000 0.266 295 T C 1.069 175.786 174.700 0.029 0.000 1.048 295 T CA 1.097 63.210 62.100 0.022 0.000 1.139 295 T CB -0.801 68.088 68.868 0.035 0.000 0.874 295 T HN 0.163 nan 8.240 nan 0.000 0.455 296 G N 1.336 110.148 108.800 0.021 0.000 2.488 296 G HA2 0.606 4.566 3.960 0.001 0.000 0.318 296 G HA3 0.606 4.566 3.960 0.001 0.000 0.318 296 G C -2.995 171.911 174.900 0.010 0.000 1.188 296 G CA -1.500 43.609 45.100 0.016 0.000 0.944 296 G HN 0.192 nan 8.290 nan 0.000 0.495 297 P HA 0.374 nan 4.420 nan 0.000 0.285 297 P C -0.330 176.981 177.300 0.018 0.000 1.259 297 P CA -0.051 63.044 63.100 -0.008 0.000 0.794 297 P CB 1.774 33.459 31.700 -0.025 0.000 0.940 298 T N 1.599 116.161 114.554 0.013 0.000 2.821 298 T HA 0.525 4.875 4.350 0.001 0.000 0.306 298 T C -1.419 173.317 174.700 0.060 0.000 1.313 298 T CA -0.543 61.609 62.100 0.088 0.000 1.012 298 T CB 0.385 69.319 68.868 0.110 0.000 1.298 298 T HN 0.091 nan 8.240 nan 0.000 0.502 299 W N 1.273 122.581 121.300 0.013 0.000 2.166 299 W HA 0.704 5.364 4.660 0.001 0.000 0.364 299 W C 0.165 176.680 176.519 -0.006 0.000 1.344 299 W CA -0.177 57.172 57.345 0.007 0.000 1.471 299 W CB 0.784 30.242 29.460 -0.003 0.000 1.220 299 W HN 0.820 nan 8.180 nan 0.000 0.666 300 A N 1.719 124.693 122.820 0.257 0.000 2.446 300 A HA 0.593 4.913 4.320 0.001 0.000 0.282 300 A C -1.569 176.063 177.584 0.081 0.000 1.102 300 A CA -0.737 51.385 52.037 0.142 0.000 0.737 300 A CB 0.221 19.300 19.000 0.131 0.000 1.212 300 A HN 0.565 nan 8.150 nan 0.000 0.434 301 L N 3.765 124.953 121.223 -0.058 0.000 2.282 301 L HA 0.493 4.833 4.340 0.001 0.000 0.287 301 L C 1.124 177.987 176.870 -0.012 0.000 1.075 301 L CA -0.200 54.508 54.840 -0.221 0.000 0.839 301 L CB 0.768 42.394 42.059 -0.722 0.000 1.219 301 L HN 0.842 nan 8.230 nan 0.000 0.434 302 G N 1.298 110.166 108.800 0.113 0.000 2.695 302 G HA2 0.422 4.383 3.960 0.001 0.000 0.213 302 G HA3 0.422 4.383 3.960 0.001 0.000 0.213 302 G C 1.034 176.085 174.900 0.252 0.000 1.406 302 G CA 0.180 45.390 45.100 0.183 0.000 1.049 302 G HN 0.595 nan 8.290 nan 0.000 0.573 303 A N -1.198 121.807 122.820 0.308 0.000 1.986 303 A HA -0.079 4.242 4.320 0.001 0.000 0.220 303 A C 2.403 180.174 177.584 0.313 0.000 1.171 303 A CA 2.750 55.008 52.037 0.369 0.000 0.640 303 A CB -1.166 18.046 19.000 0.353 0.000 0.811 303 A HN 0.526 nan 8.150 nan 0.000 0.451 304 T N -1.281 113.454 114.554 0.302 0.000 2.759 304 T HA -0.133 4.217 4.350 0.001 0.000 0.269 304 T C 1.561 176.388 174.700 0.211 0.000 1.042 304 T CA 1.599 63.839 62.100 0.233 0.000 1.140 304 T CB -0.333 68.655 68.868 0.200 0.000 0.864 304 T HN 0.525 nan 8.240 nan 0.000 0.455 305 F N 1.234 121.224 119.950 0.067 0.000 2.118 305 F HA 0.102 4.630 4.527 0.001 0.000 0.293 305 F C 1.969 177.812 175.800 0.072 0.000 1.102 305 F CA 0.808 58.831 58.000 0.037 0.000 1.247 305 F CB -0.296 38.630 39.000 -0.124 0.000 1.017 305 F HN 0.020 nan 8.300 nan 0.000 0.475 306 I N 0.366 121.090 120.570 0.256 0.000 2.248 306 I HA -0.354 3.817 4.170 0.001 0.000 0.248 306 I C 2.435 178.542 176.117 -0.017 0.000 1.107 306 I CA 1.394 62.750 61.300 0.093 0.000 1.373 306 I CB -0.588 37.380 38.000 -0.053 0.000 1.055 306 I HN 0.092 nan 8.210 nan 0.000 0.418 307 R N 0.488 121.007 120.500 0.033 0.000 2.170 307 R HA -0.215 4.125 4.340 0.001 0.000 0.242 307 R C 2.237 178.467 176.300 -0.117 0.000 1.145 307 R CA 1.432 57.524 56.100 -0.013 0.000 0.984 307 R CB -0.176 30.154 30.300 0.051 0.000 0.869 307 R HN 0.373 nan 8.270 nan 0.000 0.455 308 K N -0.789 119.431 120.400 -0.299 0.000 2.276 308 K HA 0.062 4.382 4.320 0.001 0.000 0.198 308 K C -0.527 175.520 176.600 -0.921 0.000 1.052 308 K CA 0.301 56.204 56.287 -0.641 0.000 0.984 308 K CB 0.547 32.485 32.500 -0.936 0.000 0.836 308 K HN -0.102 nan 8.250 nan 0.000 0.490 309 F N 0.879 120.695 119.950 -0.222 0.000 2.366 309 F HA 0.209 4.737 4.527 0.001 0.000 0.366 309 F C -0.577 175.267 175.800 0.074 0.000 1.096 309 F CA -1.310 56.607 58.000 -0.138 0.000 1.060 309 F CB 0.458 39.159 39.000 -0.499 0.000 1.282 309 F HN -0.082 nan 8.300 nan 0.000 0.450 310 Y N 3.023 123.451 120.300 0.213 0.000 2.804 310 Y HA 0.072 4.622 4.550 0.001 0.000 0.338 310 Y C 0.372 176.420 175.900 0.247 0.000 1.252 310 Y CA 0.480 58.715 58.100 0.225 0.000 1.576 310 Y CB 0.020 38.604 38.460 0.207 0.000 1.223 310 Y HN 0.534 nan 8.280 nan 0.000 0.536 311 T N 7.225 121.731 114.554 -0.081 0.000 2.794 311 T HA 0.222 4.572 4.350 0.001 0.000 0.280 311 T C -0.762 173.699 174.700 -0.398 0.000 0.987 311 T CA -0.827 61.186 62.100 -0.144 0.000 0.993 311 T CB 1.000 69.739 68.868 -0.214 0.000 0.939 311 T HN 0.622 nan 8.240 nan 0.000 0.449 312 E N 2.505 122.355 120.200 -0.584 0.000 2.158 312 E HA 0.410 4.761 4.350 0.001 0.000 0.271 312 E C -1.346 174.657 176.600 -0.996 0.000 0.911 312 E CA -0.710 55.297 56.400 -0.656 0.000 0.767 312 E CB 0.702 29.954 29.700 -0.746 0.000 1.120 312 E HN 0.442 nan 8.360 nan 0.000 0.405 313 F N 3.161 122.672 119.950 -0.731 0.000 2.332 313 F HA 0.226 4.754 4.527 0.001 0.000 0.368 313 F C 0.120 175.498 175.800 -0.704 0.000 1.110 313 F CA -0.953 56.403 58.000 -1.074 0.000 1.087 313 F CB 1.043 38.727 39.000 -2.195 0.000 1.235 313 F HN 0.295 nan 8.300 nan 0.000 0.470 314 D N 2.923 123.260 120.400 -0.106 0.000 2.460 314 D HA 0.259 4.900 4.640 0.001 0.000 0.232 314 D C 1.085 177.534 176.300 0.248 0.000 1.079 314 D CA -0.377 53.648 54.000 0.041 0.000 0.864 314 D CB 0.813 41.589 40.800 -0.039 0.000 1.048 314 D HN 0.218 nan 8.370 nan 0.000 0.523 315 R N 2.890 123.569 120.500 0.298 0.000 2.119 315 R HA 0.013 4.354 4.340 0.001 0.000 0.222 315 R C 1.687 178.107 176.300 0.198 0.000 1.088 315 R CA 0.602 56.898 56.100 0.327 0.000 0.984 315 R CB -0.235 30.321 30.300 0.427 0.000 0.884 315 R HN 0.361 nan 8.270 nan 0.000 0.447 316 R N 1.253 121.834 120.500 0.135 0.000 2.070 316 R HA 0.032 4.372 4.340 0.001 0.000 0.232 316 R C 1.478 177.805 176.300 0.045 0.000 1.138 316 R CA 1.670 57.816 56.100 0.076 0.000 0.936 316 R CB -0.357 29.968 30.300 0.042 0.000 0.839 316 R HN 0.250 nan 8.270 nan 0.000 0.429 317 N N 0.760 119.468 118.700 0.013 0.000 2.461 317 N HA -0.047 4.693 4.740 0.001 0.000 0.188 317 N C -0.408 175.109 175.510 0.012 0.000 1.134 317 N CA 0.274 53.313 53.050 -0.018 0.000 0.878 317 N CB 0.073 38.502 38.487 -0.098 0.000 0.972 317 N HN 0.183 nan 8.380 nan 0.000 0.456 318 N N 1.225 119.969 118.700 0.073 0.000 2.727 318 N HA -0.179 4.562 4.740 0.001 0.000 0.251 318 N C -0.649 174.913 175.510 0.086 0.000 1.040 318 N CA 0.787 53.883 53.050 0.077 0.000 0.712 318 N CB -0.767 37.722 38.487 0.003 0.000 0.912 318 N HN 0.599 nan 8.380 nan 0.000 0.545 319 R N -1.295 119.290 120.500 0.142 0.000 2.795 319 R HA 0.755 5.095 4.340 0.001 0.000 0.268 319 R C -1.180 175.203 176.300 0.138 0.000 1.041 319 R CA -0.891 55.282 56.100 0.121 0.000 0.927 319 R CB 1.161 31.486 30.300 0.042 0.000 1.235 319 R HN 0.043 nan 8.270 nan 0.000 0.463 320 I N 0.425 121.000 120.570 0.008 0.000 2.498 320 I HA 0.500 4.671 4.170 0.001 0.000 0.290 320 I C -0.186 175.648 176.117 -0.472 0.000 1.032 320 I CA -0.748 60.354 61.300 -0.331 0.000 1.073 320 I CB 2.451 40.150 38.000 -0.501 0.000 1.251 320 I HN 0.865 nan 8.210 nan 0.000 0.426 321 G N 4.807 113.213 108.800 -0.657 0.000 2.432 321 G HA2 0.775 4.735 3.960 0.001 0.000 0.331 321 G HA3 0.775 4.735 3.960 0.001 0.000 0.331 321 G C -1.476 173.096 174.900 -0.547 0.000 1.170 321 G CA -0.236 44.382 45.100 -0.803 0.000 0.943 321 G HN 0.263 nan 8.290 nan 0.000 0.483 322 F N -0.006 119.978 119.950 0.058 0.000 2.576 322 F HA 0.805 5.333 4.527 0.001 0.000 0.313 322 F C 0.392 176.274 175.800 0.137 0.000 1.078 322 F CA -0.874 57.206 58.000 0.134 0.000 0.921 322 F CB 2.624 41.601 39.000 -0.038 0.000 1.232 322 F HN 0.743 nan 8.300 nan 0.000 0.459 323 A N 1.803 124.763 122.820 0.232 0.000 2.587 323 A HA 0.728 5.048 4.320 0.001 0.000 0.293 323 A C -1.956 175.780 177.584 0.253 0.000 1.087 323 A CA -0.807 51.219 52.037 -0.017 0.000 0.692 323 A CB 1.432 19.978 19.000 -0.757 0.000 1.291 323 A HN 0.675 nan 8.150 nan 0.000 0.407 324 L N 1.671 123.036 121.223 0.236 0.000 2.462 324 L HA 0.509 4.849 4.340 0.001 0.000 0.272 324 L C 0.866 177.836 176.870 0.165 0.000 1.166 324 L CA 0.711 55.666 54.840 0.192 0.000 0.880 324 L CB 0.424 42.558 42.059 0.126 0.000 1.142 324 L HN 0.968 nan 8.230 nan 0.000 0.473 325 A N 5.580 128.490 122.820 0.150 0.000 2.386 325 A HA 0.692 5.012 4.320 0.001 0.000 0.248 325 A C 0.066 177.762 177.584 0.187 0.000 1.082 325 A CA -0.131 52.076 52.037 0.282 0.000 0.789 325 A CB 0.275 19.431 19.000 0.260 0.000 1.025 325 A HN 0.881 nan 8.150 nan 0.000 0.490 326 R N 0.000 120.626 120.500 0.210 0.000 2.786 326 R HA 0.000 4.341 4.340 0.001 0.000 0.208 326 R CA 0.000 56.178 56.100 0.129 0.000 0.921 326 R CB 0.000 30.316 30.300 0.027 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535