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 1qw9_1_A DATA FIRST_RESID 5 DATA SEQUENCE KATMIIEKDF KIAEIDKRIY GSFIEHLGRA VYGGIYEPGH PQADENGFRQ DATA SEQUENCE DVIELVKELQ VPIIRYPGGN FVSGYNWEDG VGPKEQRPRR LDLAWKSVET DATA SEQUENCE NEIGLNEFMD WAKMVGAEVN MAVNLGTRGI DAARNLVEYC NHPSGSYYSD DATA SEQUENCE LRIAHGYKEP HKIKTWCLGN AMDGPWQIGH KTAVEYGRIA CEAAKVMKWV DATA SEQUENCE DPTIELVVCG SSNRNMPTFA EWEATVLDHT YDHVDYISLH QYYGNRDNDT DATA SEQUENCE ANYLALSLEM DDFIRSVVAI ADYVKAKKRS KKTIHLSFDE WNVWYHSNEA DATA SEQUENCE DKLIEPWTVA PPLLEDIYNF EDALLVGCML ITLMKHADRV KIACLAQLVN DATA SEQUENCE VIAPIMTEKN GPAWKQTIYY PFMHASVYGR GVALHPVISS PKYDSKDFTD DATA SEQUENCE VPYLESIAVY NEEKEEVTIF AVNRDMEDAL LLECDVRSFE DYRVIEHIVL DATA SEQUENCE EHDNVKQTNS AQSSPVVPHR NGDAQLSDRK VSATLPKLSW NVIRLGK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.608 176.600 0.014 0.000 0.988 5 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 5 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 6 A N 1.588 124.415 122.820 0.011 0.000 2.435 6 A HA 0.829 5.149 4.320 0.000 0.000 0.304 6 A C -0.725 176.856 177.584 -0.004 0.000 1.064 6 A CA -0.543 51.503 52.037 0.016 0.000 0.727 6 A CB 1.627 20.646 19.000 0.031 0.000 1.284 6 A HN 0.656 nan 8.150 nan 0.000 0.415 7 T N -1.092 113.456 114.554 -0.010 0.000 2.930 7 T HA 0.802 5.153 4.350 0.000 0.000 0.290 7 T C -0.399 174.280 174.700 -0.036 0.000 1.052 7 T CA -0.613 61.471 62.100 -0.027 0.000 1.017 7 T CB 1.520 70.370 68.868 -0.031 0.000 1.137 7 T HN 0.824 nan 8.240 nan 0.000 0.511 8 M N 1.742 121.312 119.600 -0.050 0.000 2.365 8 M HA 0.550 5.030 4.480 0.000 0.000 0.287 8 M C -2.053 174.199 176.300 -0.079 0.000 1.154 8 M CA -0.811 54.453 55.300 -0.059 0.000 0.941 8 M CB 2.065 34.635 32.600 -0.050 0.000 1.704 8 M HN 0.691 nan 8.290 nan 0.000 0.479 9 I N 4.973 125.484 120.570 -0.098 0.000 2.377 9 I HA 0.416 4.586 4.170 0.000 0.000 0.293 9 I C -0.747 175.303 176.117 -0.112 0.000 0.987 9 I CA -0.555 60.666 61.300 -0.132 0.000 1.185 9 I CB 1.531 39.423 38.000 -0.181 0.000 1.341 9 I HN 0.586 nan 8.210 nan 0.000 0.455 10 I N 5.682 126.176 120.570 -0.126 0.000 2.388 10 I HA 0.253 4.424 4.170 0.000 0.000 0.281 10 I C -0.371 175.627 176.117 -0.197 0.000 1.046 10 I CA -0.433 60.837 61.300 -0.050 0.000 1.187 10 I CB 1.002 39.054 38.000 0.086 0.000 1.351 10 I HN 0.492 nan 8.210 nan 0.000 0.472 11 E N 6.031 126.203 120.200 -0.046 0.000 2.114 11 E HA 0.180 4.530 4.350 0.000 0.000 0.266 11 E C 0.869 177.572 176.600 0.172 0.000 0.896 11 E CA -0.468 55.927 56.400 -0.009 0.000 0.750 11 E CB 1.327 31.112 29.700 0.142 0.000 1.121 11 E HN 0.419 nan 8.360 nan 0.000 0.413 12 K N 3.109 123.614 120.400 0.174 0.000 2.127 12 K HA -0.237 4.083 4.320 0.000 0.000 0.212 12 K C 0.189 176.878 176.600 0.148 0.000 1.050 12 K CA 2.130 58.533 56.287 0.192 0.000 0.929 12 K CB 0.164 32.731 32.500 0.112 0.000 0.715 12 K HN 0.506 nan 8.250 nan 0.000 0.457 13 D N -0.920 119.552 120.400 0.121 0.000 2.340 13 D HA 0.007 4.647 4.640 0.000 0.000 0.220 13 D C -0.465 175.800 176.300 -0.058 0.000 1.039 13 D CA 0.430 54.445 54.000 0.024 0.000 0.866 13 D CB 0.129 40.899 40.800 -0.051 0.000 0.913 13 D HN 0.077 nan 8.370 nan 0.000 0.523 14 F N 1.661 121.636 119.950 0.041 0.000 2.329 14 F HA 0.289 4.816 4.527 0.000 0.000 0.362 14 F C 0.594 176.450 175.800 0.094 0.000 1.113 14 F CA -0.538 57.490 58.000 0.046 0.000 1.212 14 F CB 0.547 39.577 39.000 0.050 0.000 1.509 14 F HN -0.528 nan 8.300 nan 0.000 0.546 15 K N 2.751 123.253 120.400 0.170 0.000 2.203 15 K HA 0.524 4.845 4.320 0.000 0.000 0.251 15 K C 0.597 177.284 176.600 0.144 0.000 0.944 15 K CA -0.685 55.699 56.287 0.161 0.000 0.829 15 K CB 2.517 35.089 32.500 0.119 0.000 1.125 15 K HN 0.393 nan 8.250 nan 0.000 0.430 16 I N 1.023 121.685 120.570 0.153 0.000 2.260 16 I HA 0.051 4.222 4.170 0.000 0.000 0.237 16 I C 0.521 176.695 176.117 0.094 0.000 1.075 16 I CA 0.559 61.937 61.300 0.130 0.000 1.376 16 I CB 0.279 38.353 38.000 0.122 0.000 1.107 16 I HN 0.699 nan 8.210 nan 0.000 0.420 17 A N 0.024 122.894 122.820 0.084 0.000 2.569 17 A HA 0.356 4.676 4.320 0.000 0.000 0.292 17 A C -1.100 176.518 177.584 0.056 0.000 1.032 17 A CA -0.667 51.408 52.037 0.064 0.000 0.669 17 A CB 0.432 19.464 19.000 0.054 0.000 1.290 17 A HN 0.101 nan 8.150 nan 0.000 0.422 18 E N 0.643 120.867 120.200 0.041 0.000 2.465 18 E HA 0.272 4.622 4.350 0.000 0.000 0.260 18 E C -0.446 176.163 176.600 0.015 0.000 0.980 18 E CA 0.393 56.811 56.400 0.029 0.000 0.927 18 E CB 0.006 29.716 29.700 0.017 0.000 0.934 18 E HN 0.389 nan 8.360 nan 0.000 0.459 19 I N 4.305 124.888 120.570 0.022 0.000 2.471 19 I HA 0.005 4.175 4.170 0.000 0.000 0.286 19 I C 0.592 176.696 176.117 -0.021 0.000 1.079 19 I CA -0.015 61.282 61.300 -0.005 0.000 1.398 19 I CB 0.547 38.565 38.000 0.030 0.000 1.403 19 I HN 0.520 nan 8.210 nan 0.000 0.530 20 D N 7.140 127.501 120.400 -0.063 0.000 2.343 20 D HA -0.013 4.628 4.640 0.000 0.000 0.255 20 D C 1.153 177.397 176.300 -0.092 0.000 1.187 20 D CA -0.174 53.787 54.000 -0.064 0.000 0.875 20 D CB 1.099 41.852 40.800 -0.078 0.000 1.136 20 D HN 0.569 nan 8.370 nan 0.000 0.469 21 K N 3.462 123.850 120.400 -0.019 0.000 2.281 21 K HA -0.135 4.185 4.320 0.000 0.000 0.203 21 K C 1.270 177.859 176.600 -0.018 0.000 1.046 21 K CA 0.776 57.090 56.287 0.046 0.000 0.938 21 K CB 0.062 32.619 32.500 0.095 0.000 0.737 21 K HN 0.284 nan 8.250 nan 0.000 0.458 22 R N 1.313 121.777 120.500 -0.061 0.000 2.328 22 R HA 0.005 4.346 4.340 0.000 0.000 0.207 22 R C 2.205 178.439 176.300 -0.110 0.000 1.056 22 R CA 1.043 57.108 56.100 -0.058 0.000 1.016 22 R CB -0.587 29.672 30.300 -0.070 0.000 0.872 22 R HN 0.528 nan 8.270 nan 0.000 0.471 23 I N -2.898 117.504 120.570 -0.280 0.000 3.001 23 I HA -0.143 4.028 4.170 0.000 0.000 0.268 23 I C 0.316 176.216 176.117 -0.362 0.000 1.267 23 I CA 1.101 62.183 61.300 -0.363 0.000 1.472 23 I CB -0.055 37.639 38.000 -0.510 0.000 1.089 23 I HN -0.045 nan 8.210 nan 0.000 0.468 24 Y N 2.452 122.776 120.300 0.039 0.000 2.683 24 Y HA 0.546 5.096 4.550 0.000 0.000 0.297 24 Y C 1.508 177.535 175.900 0.212 0.000 1.147 24 Y CA -0.883 57.233 58.100 0.027 0.000 1.274 24 Y CB -0.612 37.726 38.460 -0.204 0.000 1.143 24 Y HN 0.106 nan 8.280 nan 0.000 0.527 25 G N -0.424 108.547 108.800 0.286 0.000 2.621 25 G HA2 0.426 4.386 3.960 0.000 0.000 0.271 25 G HA3 0.426 4.386 3.960 0.000 0.000 0.271 25 G C -0.119 174.936 174.900 0.257 0.000 1.236 25 G CA 0.002 45.245 45.100 0.238 0.000 0.958 25 G HN 0.257 nan 8.290 nan 0.000 0.512 26 S N -1.966 113.825 115.700 0.152 0.000 2.973 26 S HA 0.776 5.246 4.470 0.000 0.000 0.317 26 S C -2.135 172.575 174.600 0.182 0.000 1.196 26 S CA -0.518 57.722 58.200 0.065 0.000 0.894 26 S CB 1.335 64.498 63.200 -0.061 0.000 1.292 26 S HN 1.068 nan 8.310 nan 0.000 0.614 27 F N 1.328 121.241 119.950 -0.061 0.000 2.639 27 F HA 0.627 5.154 4.527 0.000 0.000 0.320 27 F C -2.210 173.538 175.800 -0.086 0.000 1.128 27 F CA -1.135 56.835 58.000 -0.049 0.000 1.037 27 F CB 0.694 39.643 39.000 -0.084 0.000 1.288 27 F HN 0.496 nan 8.300 nan 0.000 0.463 28 I N 5.110 125.618 120.570 -0.103 0.000 2.447 28 I HA 0.361 4.531 4.170 0.000 0.000 0.287 28 I C -0.611 175.212 176.117 -0.491 0.000 1.023 28 I CA -0.588 60.474 61.300 -0.398 0.000 1.083 28 I CB 2.069 39.960 38.000 -0.182 0.000 1.245 28 I HN 0.636 nan 8.210 nan 0.000 0.434 29 E N 4.933 124.681 120.200 -0.755 0.000 2.227 29 E HA 0.295 4.645 4.350 0.000 0.000 0.268 29 E C -0.486 175.760 176.600 -0.589 0.000 0.990 29 E CA -0.697 55.368 56.400 -0.557 0.000 0.856 29 E CB 1.049 30.429 29.700 -0.534 0.000 1.159 29 E HN 0.522 nan 8.360 nan 0.000 0.401 30 H N 3.605 122.180 119.070 -0.826 0.000 3.356 30 H HA 0.181 4.737 4.556 0.000 0.000 0.260 30 H C -0.625 174.316 175.328 -0.645 0.000 1.570 30 H CA 0.212 55.698 56.048 -0.936 0.000 1.547 30 H CB -0.243 28.447 29.762 -1.787 0.000 1.774 30 H HN 0.242 nan 8.280 nan 0.000 0.542 31 L N 1.813 122.743 121.223 -0.489 0.000 2.505 31 L HA 0.388 4.728 4.340 0.000 0.000 0.266 31 L C 0.647 177.234 176.870 -0.473 0.000 0.954 31 L CA -0.134 54.360 54.840 -0.577 0.000 0.852 31 L CB 1.366 42.874 42.059 -0.917 0.000 1.282 31 L HN 0.744 nan 8.230 nan 0.000 0.403 32 G N 4.287 112.885 108.800 -0.337 0.000 2.611 32 G HA2 -0.349 3.611 3.960 0.000 0.000 0.301 32 G HA3 -0.349 3.611 3.960 0.000 0.000 0.301 32 G C 0.396 175.182 174.900 -0.190 0.000 1.233 32 G CA 0.590 45.538 45.100 -0.255 0.000 0.993 32 G HN 0.744 nan 8.290 nan 0.000 0.553 33 R N 1.119 121.488 120.500 -0.218 0.000 2.515 33 R HA 0.503 4.843 4.340 0.000 0.000 0.294 33 R C 2.341 178.482 176.300 -0.266 0.000 1.021 33 R CA 0.655 56.648 56.100 -0.178 0.000 1.081 33 R CB 0.137 30.351 30.300 -0.143 0.000 1.263 33 R HN 0.575 nan 8.270 nan 0.000 0.557 34 A N 0.616 123.219 122.820 -0.362 0.000 1.873 34 A HA -0.087 4.233 4.320 0.000 0.000 0.215 34 A C 1.993 179.298 177.584 -0.465 0.000 1.186 34 A CA 1.335 53.115 52.037 -0.427 0.000 0.616 34 A CB -0.069 18.625 19.000 -0.509 0.000 0.823 34 A HN 0.117 nan 8.150 nan 0.000 0.442 35 V N -1.889 117.694 119.914 -0.552 0.000 2.391 35 V HA -0.012 4.108 4.120 0.000 0.000 0.237 35 V C 0.552 176.347 176.094 -0.498 0.000 1.046 35 V CA 0.543 62.428 62.300 -0.692 0.000 1.053 35 V CB -0.835 30.299 31.823 -1.150 0.000 0.704 35 V HN 0.517 nan 8.190 nan 0.000 0.475 36 Y N 1.321 121.539 120.300 -0.137 0.000 2.539 36 Y HA 0.546 5.096 4.550 0.000 0.000 0.352 36 Y C 1.237 177.090 175.900 -0.077 0.000 1.004 36 Y CA 0.166 58.252 58.100 -0.023 0.000 1.278 36 Y CB 0.145 38.604 38.460 -0.001 0.000 1.136 36 Y HN 0.383 nan 8.280 nan 0.000 0.528 37 G N 1.485 110.307 108.800 0.036 0.000 2.175 37 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 37 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 37 G C 0.791 175.619 174.900 -0.119 0.000 0.982 37 G CA 0.154 45.227 45.100 -0.045 0.000 0.641 37 G HN 1.032 nan 8.290 nan 0.000 0.527 38 G N 0.633 109.336 108.800 -0.163 0.000 2.508 38 G HA2 0.492 4.452 3.960 0.000 0.000 0.217 38 G HA3 0.492 4.452 3.960 0.000 0.000 0.217 38 G C 1.676 176.439 174.900 -0.228 0.000 2.004 38 G CA 0.583 45.547 45.100 -0.226 0.000 0.750 38 G HN 1.045 nan 8.290 nan 0.000 0.730 39 I N -2.629 117.733 120.570 -0.346 0.000 2.546 39 I HA 0.297 4.467 4.170 0.000 0.000 0.255 39 I C 0.573 176.668 176.117 -0.035 0.000 1.163 39 I CA 0.575 61.625 61.300 -0.416 0.000 1.457 39 I CB 0.123 37.373 38.000 -1.250 0.000 1.092 39 I HN 0.073 nan 8.210 nan 0.000 0.434 40 Y N 2.099 122.315 120.300 -0.140 0.000 2.326 40 Y HA 0.549 5.099 4.550 0.000 0.000 0.329 40 Y C -0.871 175.029 175.900 -0.001 0.000 0.973 40 Y CA -1.348 56.760 58.100 0.013 0.000 1.162 40 Y CB 1.135 39.591 38.460 -0.006 0.000 1.147 40 Y HN 0.171 nan 8.280 nan 0.000 0.456 41 E N 8.545 128.522 120.200 -0.372 0.000 2.874 41 E HA 0.279 4.629 4.350 0.000 0.000 0.320 41 E C -2.508 173.901 176.600 -0.317 0.000 1.141 41 E CA -1.873 54.341 56.400 -0.310 0.000 0.774 41 E CB 1.286 30.915 29.700 -0.120 0.000 1.542 41 E HN 0.432 nan 8.360 nan 0.000 0.380 42 P HA -0.129 nan 4.420 nan 0.000 0.216 42 P C 1.301 178.523 177.300 -0.129 0.000 1.150 42 P CA 1.468 64.383 63.100 -0.308 0.000 0.843 42 P CB 0.225 31.748 31.700 -0.295 0.000 0.787 43 G N -1.721 107.024 108.800 -0.092 0.000 2.479 43 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 43 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 43 G C 0.452 175.340 174.900 -0.020 0.000 1.115 43 G CA 0.366 45.442 45.100 -0.041 0.000 0.757 43 G HN 0.356 nan 8.290 nan 0.000 0.560 44 H N 1.220 120.247 119.070 -0.072 0.000 2.764 44 H HA 0.247 4.804 4.556 0.000 0.000 0.341 44 H C -0.883 174.429 175.328 -0.027 0.000 1.072 44 H CA -1.435 54.587 56.048 -0.043 0.000 1.444 44 H CB 1.644 31.381 29.762 -0.042 0.000 1.458 44 H HN -0.090 nan 8.280 nan 0.000 0.572 45 P HA -0.162 nan 4.420 nan 0.000 0.221 45 P C 0.184 177.439 177.300 -0.075 0.000 1.145 45 P CA 1.346 64.304 63.100 -0.237 0.000 0.795 45 P CB 0.332 31.877 31.700 -0.260 0.000 0.775 46 Q N -0.954 118.895 119.800 0.081 0.000 2.220 46 Q HA 0.360 4.700 4.340 0.000 0.000 0.205 46 Q C 0.429 176.559 176.000 0.217 0.000 0.865 46 Q CA -0.499 55.430 55.803 0.209 0.000 0.960 46 Q CB 0.431 29.339 28.738 0.284 0.000 1.097 46 Q HN 0.126 nan 8.270 nan 0.000 0.493 47 A N 2.019 124.950 122.820 0.185 0.000 2.425 47 A HA 0.211 4.531 4.320 0.000 0.000 0.249 47 A C 0.033 177.667 177.584 0.085 0.000 1.084 47 A CA -0.571 51.537 52.037 0.118 0.000 0.781 47 A CB 0.320 19.352 19.000 0.054 0.000 1.019 47 A HN 0.292 nan 8.150 nan 0.000 0.490 48 D N 0.466 120.927 120.400 0.102 0.000 2.447 48 D HA 0.065 4.706 4.640 0.000 0.000 0.265 48 D C 1.031 177.357 176.300 0.043 0.000 1.250 48 D CA 0.170 54.224 54.000 0.091 0.000 1.046 48 D CB 0.087 40.975 40.800 0.148 0.000 1.095 48 D HN 0.678 nan 8.370 nan 0.000 0.555 49 E N -0.641 119.585 120.200 0.044 0.000 2.265 49 E HA -0.230 4.120 4.350 0.000 0.000 0.196 49 E C 0.602 177.197 176.600 -0.008 0.000 0.996 49 E CA 1.149 57.561 56.400 0.021 0.000 0.832 49 E CB -0.693 29.027 29.700 0.032 0.000 0.756 49 E HN 0.496 nan 8.360 nan 0.000 0.491 50 N N -0.181 118.491 118.700 -0.047 0.000 2.230 50 N HA 0.179 4.919 4.740 0.000 0.000 0.202 50 N C 0.588 175.882 175.510 -0.360 0.000 1.119 50 N CA 0.248 53.184 53.050 -0.190 0.000 0.851 50 N CB 1.293 39.656 38.487 -0.208 0.000 0.990 50 N HN 0.337 nan 8.380 nan 0.000 0.497 51 G N 0.325 108.998 108.800 -0.212 0.000 2.175 51 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 51 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 51 G C -0.223 174.585 174.900 -0.154 0.000 0.982 51 G CA -0.407 44.553 45.100 -0.233 0.000 0.641 51 G HN 0.177 nan 8.290 nan 0.000 0.527 52 F N 1.829 121.895 119.950 0.194 0.000 2.427 52 F HA 0.535 5.062 4.527 0.000 0.000 0.352 52 F C 1.434 177.304 175.800 0.117 0.000 1.100 52 F CA -0.934 57.188 58.000 0.203 0.000 1.191 52 F CB 0.627 39.817 39.000 0.316 0.000 1.128 52 F HN -0.043 nan 8.300 nan 0.000 0.533 53 R N 2.082 122.736 120.500 0.257 0.000 2.421 53 R HA -0.007 4.334 4.340 0.000 0.000 0.305 53 R C 1.083 177.477 176.300 0.157 0.000 1.039 53 R CA -0.132 56.035 56.100 0.112 0.000 1.003 53 R CB 0.487 30.751 30.300 -0.061 0.000 0.959 53 R HN 0.605 nan 8.270 nan 0.000 0.427 54 Q N 2.448 122.330 119.800 0.137 0.000 2.172 54 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 54 Q C 1.136 177.184 176.000 0.080 0.000 0.964 54 Q CA 2.014 57.885 55.803 0.114 0.000 0.855 54 Q CB 0.147 28.945 28.738 0.100 0.000 0.918 54 Q HN 0.696 nan 8.270 nan 0.000 0.444 55 D N -1.008 119.433 120.400 0.067 0.000 2.117 55 D HA -0.144 4.497 4.640 0.000 0.000 0.197 55 D C 1.710 178.031 176.300 0.035 0.000 0.987 55 D CA 1.304 55.331 54.000 0.046 0.000 0.829 55 D CB -0.705 40.121 40.800 0.043 0.000 0.961 55 D HN 0.218 nan 8.370 nan 0.000 0.460 56 V N 0.908 120.843 119.914 0.036 0.000 2.358 56 V HA -0.181 3.939 4.120 0.000 0.000 0.246 56 V C 2.747 178.911 176.094 0.116 0.000 1.047 56 V CA 1.119 63.453 62.300 0.058 0.000 1.035 56 V CB -0.480 31.370 31.823 0.045 0.000 0.658 56 V HN 0.171 nan 8.190 nan 0.000 0.452 57 I N -0.149 120.497 120.570 0.127 0.000 2.151 57 I HA -0.237 3.933 4.170 0.000 0.000 0.243 57 I C 2.663 178.773 176.117 -0.010 0.000 1.080 57 I CA 1.475 62.792 61.300 0.030 0.000 1.339 57 I CB -0.385 37.606 38.000 -0.015 0.000 1.039 57 I HN 0.324 nan 8.210 nan 0.000 0.409 58 E N 0.596 120.807 120.200 0.019 0.000 2.072 58 E HA -0.163 4.187 4.350 0.000 0.000 0.191 58 E C 2.342 178.971 176.600 0.047 0.000 0.985 58 E CA 1.139 57.551 56.400 0.020 0.000 0.801 58 E CB -0.360 29.358 29.700 0.030 0.000 0.750 58 E HN 0.511 nan 8.360 nan 0.000 0.452 59 L N 0.394 121.655 121.223 0.065 0.000 2.083 59 L HA -0.145 4.195 4.340 0.000 0.000 0.209 59 L C 2.496 179.471 176.870 0.175 0.000 1.083 59 L CA 0.669 55.586 54.840 0.127 0.000 0.752 59 L CB -0.367 41.736 42.059 0.073 0.000 0.899 59 L HN -0.014 nan 8.230 nan 0.000 0.433 60 V N -0.258 119.712 119.914 0.093 0.000 2.379 60 V HA -0.248 3.872 4.120 0.000 0.000 0.245 60 V C 2.404 178.490 176.094 -0.014 0.000 1.044 60 V CA 1.584 63.911 62.300 0.044 0.000 1.036 60 V CB -0.469 31.371 31.823 0.029 0.000 0.664 60 V HN 0.393 nan 8.190 nan 0.000 0.453 61 K N 0.086 120.461 120.400 -0.041 0.000 2.103 61 K HA -0.253 4.067 4.320 0.000 0.000 0.207 61 K C 2.191 178.779 176.600 -0.021 0.000 1.048 61 K CA 1.840 58.092 56.287 -0.059 0.000 0.930 61 K CB -0.175 32.284 32.500 -0.067 0.000 0.716 61 K HN 0.548 nan 8.250 nan 0.000 0.444 62 E N 0.955 121.175 120.200 0.033 0.000 2.204 62 E HA -0.140 4.211 4.350 0.000 0.000 0.194 62 E C 1.645 178.244 176.600 -0.002 0.000 0.989 62 E CA 0.574 57.008 56.400 0.057 0.000 0.824 62 E CB 0.091 29.887 29.700 0.160 0.000 0.756 62 E HN 0.263 nan 8.360 nan 0.000 0.477 63 L N 0.308 121.508 121.223 -0.038 0.000 2.395 63 L HA -0.032 4.309 4.340 0.000 0.000 0.218 63 L C 0.672 177.485 176.870 -0.095 0.000 1.130 63 L CA 0.496 55.268 54.840 -0.112 0.000 0.826 63 L CB -0.201 41.820 42.059 -0.063 0.000 0.941 63 L HN 0.187 nan 8.230 nan 0.000 0.451 64 Q N -0.349 119.408 119.800 -0.071 0.000 2.453 64 Q HA -0.178 4.162 4.340 0.000 0.000 0.294 64 Q C -0.305 175.674 176.000 -0.035 0.000 1.295 64 Q CA -0.076 55.681 55.803 -0.075 0.000 0.853 64 Q CB -1.870 26.800 28.738 -0.113 0.000 1.193 64 Q HN 0.223 nan 8.270 nan 0.000 0.461 65 V N 1.007 120.929 119.914 0.013 0.000 2.450 65 V HA -0.000 4.120 4.120 0.000 0.000 0.281 65 V C -1.141 174.975 176.094 0.037 0.000 1.019 65 V CA -0.344 62.008 62.300 0.087 0.000 1.062 65 V CB 0.850 32.741 31.823 0.114 0.000 0.979 65 V HN 0.239 nan 8.190 nan 0.000 0.477 66 P HA 0.228 nan 4.420 nan 0.000 0.230 66 P C 0.107 177.414 177.300 0.011 0.000 1.168 66 P CA 0.610 63.723 63.100 0.021 0.000 0.793 66 P CB 0.603 32.325 31.700 0.037 0.000 0.851 67 I N -0.881 119.714 120.570 0.041 0.000 2.692 67 I HA 0.383 4.553 4.170 0.000 0.000 0.293 67 I C -1.724 174.443 176.117 0.084 0.000 1.200 67 I CA -1.253 60.070 61.300 0.038 0.000 1.036 67 I CB 2.173 40.182 38.000 0.016 0.000 1.258 67 I HN -0.372 nan 8.210 nan 0.000 0.421 68 I N 6.797 127.436 120.570 0.115 0.000 2.478 68 I HA 0.440 4.610 4.170 0.000 0.000 0.287 68 I C -0.226 176.026 176.117 0.224 0.000 1.042 68 I CA -0.657 60.767 61.300 0.206 0.000 1.067 68 I CB 1.871 40.057 38.000 0.310 0.000 1.233 68 I HN 0.550 nan 8.210 nan 0.000 0.431 69 R N 5.362 125.987 120.500 0.208 0.000 2.594 69 R HA 0.398 4.738 4.340 0.000 0.000 0.272 69 R C -1.738 174.762 176.300 0.333 0.000 1.074 69 R CA 0.129 56.327 56.100 0.162 0.000 1.105 69 R CB 0.803 31.073 30.300 -0.051 0.000 1.008 69 R HN 0.614 nan 8.270 nan 0.000 0.472 70 Y N 4.441 124.756 120.300 0.026 0.000 2.573 70 Y HA 0.253 4.804 4.550 0.000 0.000 0.328 70 Y C -2.516 173.339 175.900 -0.075 0.000 1.170 70 Y CA -1.645 56.374 58.100 -0.135 0.000 1.078 70 Y CB 2.301 40.406 38.460 -0.592 0.000 1.341 70 Y HN 0.535 nan 8.280 nan 0.000 0.459 71 P HA 0.380 nan 4.420 nan 0.000 0.266 71 P C -0.136 177.034 177.300 -0.216 0.000 1.381 71 P CA 0.731 63.194 63.100 -1.061 0.000 0.940 71 P CB 1.078 31.985 31.700 -1.322 0.000 1.435 72 G N -1.767 107.096 108.800 0.105 0.000 2.451 72 G HA2 0.492 4.452 3.960 0.000 0.000 0.292 72 G HA3 0.492 4.452 3.960 0.000 0.000 0.292 72 G C -0.629 174.415 174.900 0.240 0.000 1.427 72 G CA 0.057 45.366 45.100 0.349 0.000 0.792 72 G HN 0.254 nan 8.290 nan 0.000 0.498 73 G N -0.376 108.574 108.800 0.249 0.000 2.781 73 G HA2 -0.049 3.912 3.960 0.000 0.000 0.683 73 G HA3 -0.049 3.912 3.960 0.000 0.000 0.683 73 G C 0.621 175.743 174.900 0.371 0.000 1.390 73 G CA 0.415 45.781 45.100 0.444 0.000 0.850 73 G HN 1.146 nan 8.290 nan 0.000 0.557 74 N N -0.599 118.360 118.700 0.431 0.000 2.205 74 N HA -0.108 4.632 4.740 0.000 0.000 0.186 74 N C 2.002 177.651 175.510 0.231 0.000 1.015 74 N CA 1.894 55.109 53.050 0.276 0.000 0.862 74 N CB -0.374 38.204 38.487 0.153 0.000 0.986 74 N HN 0.607 nan 8.380 nan 0.000 0.429 75 F N 1.339 121.425 119.950 0.226 0.000 2.120 75 F HA -0.173 4.354 4.527 0.000 0.000 0.300 75 F C 2.240 178.079 175.800 0.065 0.000 1.095 75 F CA 0.923 59.009 58.000 0.144 0.000 1.249 75 F CB -0.441 38.650 39.000 0.151 0.000 0.995 75 F HN -0.126 nan 8.300 nan 0.000 0.480 76 V N -0.486 119.497 119.914 0.114 0.000 2.594 76 V HA -0.235 3.885 4.120 0.000 0.000 0.253 76 V C 2.196 178.294 176.094 0.008 0.000 1.069 76 V CA 2.297 64.611 62.300 0.023 0.000 1.082 76 V CB -0.579 31.318 31.823 0.123 0.000 0.680 76 V HN 0.455 nan 8.190 nan 0.000 0.469 77 S N 0.134 115.840 115.700 0.010 0.000 2.507 77 S HA 0.005 4.476 4.470 0.000 0.000 0.235 77 S C 1.528 176.114 174.600 -0.023 0.000 0.988 77 S CA 0.990 59.197 58.200 0.011 0.000 0.944 77 S CB 0.092 63.299 63.200 0.012 0.000 0.762 77 S HN 0.759 nan 8.310 nan 0.000 0.526 78 G N -0.534 108.216 108.800 -0.084 0.000 3.596 78 G HA2 0.251 4.212 3.960 0.000 0.000 0.274 78 G HA3 0.251 4.212 3.960 0.000 0.000 0.274 78 G C -0.272 174.558 174.900 -0.117 0.000 1.007 78 G CA -0.272 44.774 45.100 -0.090 0.000 0.825 78 G HN 0.394 nan 8.290 nan 0.000 0.508 79 Y N 2.011 122.117 120.300 -0.323 0.000 2.323 79 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 79 Y C -0.767 175.044 175.900 -0.149 0.000 1.092 79 Y CA -1.854 56.027 58.100 -0.365 0.000 1.150 79 Y CB 1.068 39.202 38.460 -0.543 0.000 1.200 79 Y HN -0.059 nan 8.280 nan 0.000 0.472 80 N N 7.268 125.607 118.700 -0.602 0.000 2.469 80 N HA 0.029 4.769 4.740 0.000 0.000 0.253 80 N C 0.879 175.818 175.510 -0.951 0.000 0.970 80 N CA -0.479 52.214 53.050 -0.595 0.000 0.940 80 N CB 0.555 38.796 38.487 -0.411 0.000 1.128 80 N HN 0.971 nan 8.380 nan 0.000 0.503 81 W N 2.714 123.593 121.300 -0.702 0.000 2.350 81 W HA -0.128 4.532 4.660 0.000 0.000 0.289 81 W C 0.146 176.469 176.519 -0.327 0.000 1.215 81 W CA 0.623 57.654 57.345 -0.522 0.000 1.236 81 W CB -0.362 29.003 29.460 -0.158 0.000 1.130 81 W HN 0.374 nan 8.180 nan 0.000 0.541 82 E N 1.079 120.689 120.200 -0.984 0.000 2.268 82 E HA -0.158 4.192 4.350 0.000 0.000 0.195 82 E C 1.519 177.912 176.600 -0.346 0.000 0.995 82 E CA 1.632 57.549 56.400 -0.805 0.000 0.836 82 E CB -0.487 28.687 29.700 -0.876 0.000 0.763 82 E HN 0.132 nan 8.360 nan 0.000 0.491 83 D N -0.369 119.834 120.400 -0.328 0.000 2.310 83 D HA -0.059 4.582 4.640 0.000 0.000 0.212 83 D C 1.506 177.795 176.300 -0.018 0.000 0.965 83 D CA 1.165 55.071 54.000 -0.156 0.000 0.879 83 D CB -0.133 40.578 40.800 -0.149 0.000 0.921 83 D HN 0.302 nan 8.370 nan 0.000 0.510 84 G N 0.147 108.965 108.800 0.030 0.000 3.393 84 G HA2 0.303 4.263 3.960 0.000 0.000 0.255 84 G HA3 0.303 4.263 3.960 0.000 0.000 0.255 84 G C 0.455 175.439 174.900 0.140 0.000 1.097 84 G CA -0.001 45.202 45.100 0.172 0.000 0.780 84 G HN 0.201 nan 8.290 nan 0.000 0.540 85 V N -3.169 116.777 119.914 0.053 0.000 3.046 85 V HA 0.994 5.114 4.120 0.000 0.000 0.316 85 V C 0.568 176.530 176.094 -0.221 0.000 1.104 85 V CA -0.286 62.006 62.300 -0.013 0.000 1.006 85 V CB 1.100 32.978 31.823 0.092 0.000 1.058 85 V HN 1.349 nan 8.190 nan 0.000 0.440 86 G N 2.367 110.840 108.800 -0.545 0.000 2.728 86 G HA2 -0.054 3.906 3.960 0.000 0.000 0.294 86 G HA3 -0.054 3.906 3.960 0.000 0.000 0.294 86 G C -2.993 171.849 174.900 -0.097 0.000 1.342 86 G CA -0.406 44.355 45.100 -0.565 0.000 0.866 86 G HN 0.970 nan 8.290 nan 0.000 0.534 87 P HA 0.183 nan 4.420 nan 0.000 0.265 87 P C 0.873 178.203 177.300 0.050 0.000 1.193 87 P CA -0.063 63.074 63.100 0.060 0.000 0.765 87 P CB 0.591 32.339 31.700 0.081 0.000 0.823 88 K N 2.826 123.263 120.400 0.062 0.000 2.103 88 K HA -0.206 4.114 4.320 0.000 0.000 0.207 88 K C 1.659 178.291 176.600 0.053 0.000 1.048 88 K CA 1.520 57.845 56.287 0.064 0.000 0.930 88 K CB -0.345 32.200 32.500 0.075 0.000 0.716 88 K HN 0.599 nan 8.250 nan 0.000 0.444 89 E N 0.911 121.140 120.200 0.049 0.000 2.265 89 E HA -0.206 4.144 4.350 0.000 0.000 0.196 89 E C 1.056 177.677 176.600 0.034 0.000 0.996 89 E CA 1.001 57.425 56.400 0.040 0.000 0.832 89 E CB 0.226 29.950 29.700 0.039 0.000 0.756 89 E HN 0.169 nan 8.360 nan 0.000 0.491 90 Q N -0.065 119.757 119.800 0.036 0.000 2.319 90 Q HA 0.158 4.498 4.340 0.000 0.000 0.202 90 Q C -0.298 175.714 176.000 0.019 0.000 0.896 90 Q CA 0.110 55.931 55.803 0.029 0.000 0.942 90 Q CB 0.593 29.354 28.738 0.038 0.000 1.083 90 Q HN 0.045 nan 8.270 nan 0.000 0.510 91 R N 2.198 122.714 120.500 0.027 0.000 2.298 91 R HA 0.235 4.575 4.340 0.000 0.000 0.310 91 R C -2.194 174.122 176.300 0.027 0.000 1.068 91 R CA -1.475 54.642 56.100 0.028 0.000 0.957 91 R CB 0.234 30.567 30.300 0.055 0.000 1.003 91 R HN 0.059 nan 8.270 nan 0.000 0.454 92 P HA 0.160 nan 4.420 nan 0.000 0.277 92 P C -0.845 176.473 177.300 0.031 0.000 1.240 92 P CA -0.511 62.595 63.100 0.010 0.000 0.798 92 P CB 0.939 32.632 31.700 -0.013 0.000 0.979 93 R N 2.022 122.535 120.500 0.022 0.000 2.340 93 R HA 0.395 4.735 4.340 0.000 0.000 0.300 93 R C 0.469 176.783 176.300 0.024 0.000 1.069 93 R CA -0.428 55.692 56.100 0.033 0.000 0.984 93 R CB 0.650 30.960 30.300 0.016 0.000 1.003 93 R HN 0.372 nan 8.270 nan 0.000 0.459 94 R N 2.505 123.040 120.500 0.059 0.000 2.803 94 R HA 0.388 4.728 4.340 0.000 0.000 0.276 94 R C -0.520 175.820 176.300 0.067 0.000 0.978 94 R CA -1.037 55.091 56.100 0.047 0.000 0.939 94 R CB 1.315 31.662 30.300 0.079 0.000 1.179 94 R HN 0.488 nan 8.270 nan 0.000 0.472 95 L N 2.141 123.365 121.223 0.002 0.000 2.325 95 L HA 0.144 4.485 4.340 0.000 0.000 0.284 95 L C 0.300 177.284 176.870 0.190 0.000 1.089 95 L CA -0.554 54.304 54.840 0.030 0.000 0.836 95 L CB 0.307 42.198 42.059 -0.280 0.000 1.184 95 L HN 0.447 nan 8.230 nan 0.000 0.444 96 D N 3.893 124.495 120.400 0.338 0.000 2.344 96 D HA 0.117 4.758 4.640 0.000 0.000 0.253 96 D C 0.940 177.438 176.300 0.329 0.000 1.255 96 D CA -0.106 54.087 54.000 0.322 0.000 0.894 96 D CB 0.937 42.022 40.800 0.476 0.000 1.067 96 D HN 0.399 nan 8.370 nan 0.000 0.492 97 L N 3.281 124.625 121.223 0.203 0.000 2.395 97 L HA 0.025 4.365 4.340 0.000 0.000 0.218 97 L C 2.302 179.177 176.870 0.007 0.000 1.130 97 L CA 0.576 55.517 54.840 0.169 0.000 0.826 97 L CB -0.400 41.729 42.059 0.117 0.000 0.941 97 L HN 0.478 nan 8.230 nan 0.000 0.451 98 A N 0.116 122.890 122.820 -0.076 0.000 1.877 98 A HA -0.187 4.133 4.320 0.000 0.000 0.216 98 A C 1.485 178.632 177.584 -0.728 0.000 1.186 98 A CA 1.477 53.257 52.037 -0.428 0.000 0.620 98 A CB -0.611 18.123 19.000 -0.444 0.000 0.822 98 A HN 0.603 nan 8.150 nan 0.000 0.443 99 W N -0.890 120.483 121.300 0.122 0.000 2.846 99 W HA 0.358 5.019 4.660 0.000 0.000 0.391 99 W C 0.094 176.596 176.519 -0.029 0.000 1.011 99 W CA -0.461 56.911 57.345 0.045 0.000 1.832 99 W CB 0.724 30.214 29.460 0.051 0.000 1.151 99 W HN 0.026 nan 8.180 nan 0.000 0.582 100 K N 0.734 121.152 120.400 0.030 0.000 3.148 100 K HA -0.184 4.136 4.320 0.000 0.000 0.267 100 K C -0.432 176.032 176.600 -0.227 0.000 0.996 100 K CA 0.964 57.042 56.287 -0.348 0.000 0.737 100 K CB -2.126 30.051 32.500 -0.538 0.000 1.308 100 K HN 0.141 nan 8.250 nan 0.000 0.470 101 S N -0.542 115.301 115.700 0.238 0.000 2.599 101 S HA 0.553 5.023 4.470 0.000 0.000 0.294 101 S C -0.008 174.880 174.600 0.481 0.000 1.094 101 S CA -0.889 57.505 58.200 0.324 0.000 0.931 101 S CB 2.796 66.152 63.200 0.260 0.000 1.093 101 S HN 0.076 nan 8.310 nan 0.000 0.488 102 V N 2.426 122.560 119.914 0.368 0.000 2.432 102 V HA 0.323 4.443 4.120 0.000 0.000 0.271 102 V C 0.084 176.297 176.094 0.199 0.000 1.046 102 V CA -0.310 62.144 62.300 0.256 0.000 0.945 102 V CB 0.954 32.878 31.823 0.168 0.000 0.992 102 V HN 0.820 nan 8.190 nan 0.000 0.471 103 E N 3.442 123.780 120.200 0.229 0.000 2.115 103 E HA 0.262 4.612 4.350 0.000 0.000 0.282 103 E C 1.071 177.773 176.600 0.169 0.000 0.987 103 E CA -0.038 56.515 56.400 0.256 0.000 0.797 103 E CB 1.502 31.464 29.700 0.436 0.000 1.086 103 E HN 0.783 nan 8.360 nan 0.000 0.397 104 T N 1.537 116.134 114.554 0.071 0.000 3.023 104 T HA -0.029 4.321 4.350 0.000 0.000 0.266 104 T C 0.422 175.199 174.700 0.128 0.000 1.093 104 T CA 0.459 62.585 62.100 0.043 0.000 1.129 104 T CB -0.264 68.561 68.868 -0.072 0.000 0.899 104 T HN 0.611 nan 8.240 nan 0.000 0.491 105 N N 1.094 119.942 118.700 0.247 0.000 2.741 105 N HA -0.198 4.542 4.740 0.000 0.000 0.251 105 N C 0.651 176.321 175.510 0.266 0.000 1.112 105 N CA 1.073 54.305 53.050 0.303 0.000 0.750 105 N CB -1.377 37.251 38.487 0.235 0.000 1.119 105 N HN 0.800 nan 8.380 nan 0.000 0.561 106 E N -0.150 120.209 120.200 0.265 0.000 2.153 106 E HA -0.075 4.275 4.350 0.000 0.000 0.194 106 E C 0.336 177.049 176.600 0.189 0.000 0.988 106 E CA 0.735 57.269 56.400 0.223 0.000 0.811 106 E CB 0.259 30.102 29.700 0.238 0.000 0.746 106 E HN 0.258 nan 8.360 nan 0.000 0.466 107 I N 0.938 121.682 120.570 0.289 0.000 2.354 107 I HA 0.356 4.526 4.170 0.000 0.000 0.292 107 I C 0.678 176.995 176.117 0.333 0.000 0.989 107 I CA -0.143 61.234 61.300 0.128 0.000 1.188 107 I CB 1.005 38.919 38.000 -0.144 0.000 1.342 107 I HN 0.064 nan 8.210 nan 0.000 0.457 108 G N 4.652 113.624 108.800 0.286 0.000 3.176 108 G HA2 0.470 4.430 3.960 0.000 0.000 0.272 108 G HA3 0.470 4.430 3.960 0.000 0.000 0.272 108 G C 0.529 175.643 174.900 0.358 0.000 1.349 108 G CA -0.530 44.789 45.100 0.364 0.000 0.953 108 G HN 0.522 nan 8.290 nan 0.000 0.559 109 L N -1.365 120.085 121.223 0.378 0.000 2.083 109 L HA 0.089 4.430 4.340 0.000 0.000 0.209 109 L C 1.840 178.783 176.870 0.122 0.000 1.083 109 L CA 1.900 56.948 54.840 0.348 0.000 0.752 109 L CB -0.660 41.612 42.059 0.354 0.000 0.899 109 L HN 0.307 nan 8.230 nan 0.000 0.433 110 N N 0.660 119.398 118.700 0.063 0.000 2.188 110 N HA -0.156 4.584 4.740 0.000 0.000 0.184 110 N C 1.816 177.285 175.510 -0.068 0.000 1.018 110 N CA 1.639 54.556 53.050 -0.222 0.000 0.858 110 N CB -0.174 37.953 38.487 -0.601 0.000 0.989 110 N HN 0.562 nan 8.380 nan 0.000 0.426 111 E N 0.237 120.506 120.200 0.115 0.000 2.106 111 E HA -0.068 4.282 4.350 0.000 0.000 0.192 111 E C 1.550 178.259 176.600 0.182 0.000 0.984 111 E CA 0.411 56.957 56.400 0.243 0.000 0.806 111 E CB -0.315 29.507 29.700 0.204 0.000 0.750 111 E HN 0.283 nan 8.360 nan 0.000 0.458 112 F N 0.668 120.567 119.950 -0.084 0.000 2.134 112 F HA -0.203 4.324 4.527 0.000 0.000 0.299 112 F C 1.865 177.531 175.800 -0.223 0.000 1.097 112 F CA 1.178 58.998 58.000 -0.300 0.000 1.264 112 F CB 0.015 38.502 39.000 -0.855 0.000 1.001 112 F HN -0.011 nan 8.300 nan 0.000 0.479 113 M N 0.000 119.481 119.600 -0.198 0.000 2.159 113 M HA -0.209 4.271 4.480 0.000 0.000 0.263 113 M C 1.797 177.992 176.300 -0.174 0.000 1.063 113 M CA 1.396 56.539 55.300 -0.262 0.000 1.110 113 M CB -1.418 30.919 32.600 -0.439 0.000 1.374 113 M HN 0.115 nan 8.290 nan 0.000 0.411 114 D N -0.954 119.435 120.400 -0.019 0.000 2.117 114 D HA -0.201 4.439 4.640 0.000 0.000 0.197 114 D C 1.766 177.957 176.300 -0.181 0.000 0.987 114 D CA 1.047 55.093 54.000 0.077 0.000 0.829 114 D CB -0.363 40.650 40.800 0.354 0.000 0.961 114 D HN 0.545 nan 8.370 nan 0.000 0.460 115 W N 1.942 122.831 121.300 -0.684 0.000 2.379 115 W HA -0.098 4.562 4.660 0.001 0.000 0.307 115 W C 2.420 178.492 176.519 -0.745 0.000 1.200 115 W CA 2.240 58.932 57.345 -1.087 0.000 1.297 115 W CB -0.370 28.203 29.460 -1.478 0.000 1.140 115 W HN -0.044 nan 8.180 nan 0.000 0.507 116 A N 0.527 122.890 122.820 -0.761 0.000 1.940 116 A HA -0.269 4.051 4.320 0.000 0.000 0.219 116 A C 2.034 179.282 177.584 -0.559 0.000 1.176 116 A CA 2.142 53.737 52.037 -0.737 0.000 0.631 116 A CB -1.033 17.663 19.000 -0.507 0.000 0.814 116 A HN 0.422 nan 8.150 nan 0.000 0.446 117 K N -1.044 119.120 120.400 -0.394 0.000 2.063 117 K HA -0.162 4.158 4.320 0.000 0.000 0.208 117 K C 1.933 178.346 176.600 -0.310 0.000 1.048 117 K CA 1.772 57.903 56.287 -0.259 0.000 0.928 117 K CB -0.217 32.205 32.500 -0.131 0.000 0.713 117 K HN 0.362 nan 8.250 nan 0.000 0.442 118 M N 0.733 120.077 119.600 -0.425 0.000 2.229 118 M HA -0.099 4.381 4.480 0.000 0.000 0.264 118 M C 2.138 178.163 176.300 -0.459 0.000 1.063 118 M CA 1.150 56.213 55.300 -0.395 0.000 1.114 118 M CB -0.500 31.850 32.600 -0.417 0.000 1.387 118 M HN 0.205 nan 8.290 nan 0.000 0.420 119 V N -3.040 116.467 119.914 -0.677 0.000 3.649 119 V HA 0.489 4.609 4.120 0.000 0.000 0.275 119 V C 1.236 177.109 176.094 -0.369 0.000 1.281 119 V CA 0.629 62.585 62.300 -0.574 0.000 1.143 119 V CB -0.765 30.553 31.823 -0.841 0.000 0.892 119 V HN 0.610 nan 8.190 nan 0.000 0.441 120 G N -0.086 108.525 108.800 -0.315 0.000 2.143 120 G HA2 -0.023 3.937 3.960 0.000 0.000 0.248 120 G HA3 -0.023 3.937 3.960 0.000 0.000 0.248 120 G C 0.207 175.004 174.900 -0.173 0.000 0.991 120 G CA 0.291 45.271 45.100 -0.200 0.000 0.689 120 G HN 1.685 nan 8.290 nan 0.000 0.522 121 A N -0.021 122.666 122.820 -0.222 0.000 2.324 121 A HA 0.779 5.099 4.320 0.000 0.000 0.330 121 A C 0.398 177.910 177.584 -0.121 0.000 1.165 121 A CA 0.180 52.128 52.037 -0.148 0.000 0.813 121 A CB 0.737 19.647 19.000 -0.150 0.000 1.197 121 A HN 0.981 nan 8.150 nan 0.000 0.484 122 E N 0.874 121.035 120.200 -0.065 0.000 2.371 122 E HA 0.510 4.860 4.350 0.000 0.000 0.257 122 E C -1.022 175.564 176.600 -0.023 0.000 1.134 122 E CA -0.647 55.724 56.400 -0.047 0.000 0.919 122 E CB 0.883 30.565 29.700 -0.029 0.000 1.025 122 E HN 0.212 nan 8.360 nan 0.000 0.438 123 V N 1.845 121.743 119.914 -0.028 0.000 2.495 123 V HA 0.170 4.290 4.120 0.000 0.000 0.298 123 V C -0.495 175.552 176.094 -0.078 0.000 1.031 123 V CA -1.026 61.284 62.300 0.017 0.000 0.871 123 V CB 1.319 33.175 31.823 0.056 0.000 0.988 123 V HN 0.735 nan 8.190 nan 0.000 0.432 124 N N 4.402 123.079 118.700 -0.038 0.000 2.558 124 N HA 0.317 5.057 4.740 0.000 0.000 0.233 124 N C -0.612 174.825 175.510 -0.122 0.000 1.038 124 N CA -0.373 52.613 53.050 -0.107 0.000 0.934 124 N CB 0.832 39.290 38.487 -0.048 0.000 1.175 124 N HN 0.663 nan 8.380 nan 0.000 0.512 125 M N 3.334 122.734 119.600 -0.333 0.000 2.180 125 M HA 0.524 5.004 4.480 0.000 0.000 0.358 125 M C -0.539 175.711 176.300 -0.083 0.000 1.233 125 M CA -0.454 54.667 55.300 -0.299 0.000 1.114 125 M CB 0.919 33.057 32.600 -0.770 0.000 1.594 125 M HN 0.537 nan 8.290 nan 0.000 0.467 126 A N 4.983 127.826 122.820 0.039 0.000 2.312 126 A HA 0.704 5.024 4.320 0.000 0.000 0.326 126 A C -0.718 176.991 177.584 0.209 0.000 1.172 126 A CA -0.686 51.433 52.037 0.137 0.000 0.821 126 A CB 0.573 19.625 19.000 0.087 0.000 1.166 126 A HN 1.056 nan 8.150 nan 0.000 0.493 127 V N 0.916 120.982 119.914 0.252 0.000 2.617 127 V HA 0.505 4.625 4.120 0.000 0.000 0.298 127 V C 0.185 176.389 176.094 0.183 0.000 1.048 127 V CA -1.140 61.296 62.300 0.227 0.000 0.964 127 V CB 1.529 33.466 31.823 0.191 0.000 1.004 127 V HN 0.847 nan 8.190 nan 0.000 0.466 128 N N 3.288 122.094 118.700 0.178 0.000 2.420 128 N HA 0.261 5.001 4.740 0.000 0.000 0.262 128 N C -0.205 175.373 175.510 0.114 0.000 1.144 128 N CA -0.095 53.036 53.050 0.136 0.000 0.952 128 N CB 0.599 39.160 38.487 0.124 0.000 1.081 128 N HN 0.856 nan 8.380 nan 0.000 0.480 129 L N 2.812 124.106 121.223 0.117 0.000 3.110 129 L HA 0.359 4.700 4.340 0.000 0.000 0.266 129 L C 1.534 178.460 176.870 0.095 0.000 1.257 129 L CA -0.387 54.523 54.840 0.118 0.000 1.038 129 L CB 0.604 42.776 42.059 0.188 0.000 1.395 129 L HN 0.598 nan 8.230 nan 0.000 0.566 130 G N 0.299 109.136 108.800 0.061 0.000 2.726 130 G HA2 -0.109 3.851 3.960 0.000 0.000 0.221 130 G HA3 -0.109 3.851 3.960 0.000 0.000 0.221 130 G C 1.431 176.342 174.900 0.019 0.000 1.327 130 G CA 1.098 46.217 45.100 0.032 0.000 0.884 130 G HN 0.294 nan 8.290 nan 0.000 0.581 131 T N -1.317 113.243 114.554 0.010 0.000 3.081 131 T HA 0.356 4.706 4.350 0.000 0.000 0.255 131 T C 1.146 175.848 174.700 0.002 0.000 1.113 131 T CA 0.060 62.159 62.100 -0.001 0.000 1.082 131 T CB 0.161 69.019 68.868 -0.016 0.000 0.939 131 T HN 0.195 nan 8.240 nan 0.000 0.506 132 R N -0.797 119.714 120.500 0.018 0.000 3.018 132 R HA 0.776 5.116 4.340 0.000 0.000 0.243 132 R C 0.190 176.510 176.300 0.034 0.000 1.315 132 R CA -0.838 55.276 56.100 0.024 0.000 1.039 132 R CB 1.596 31.918 30.300 0.036 0.000 1.315 132 R HN 0.248 nan 8.270 nan 0.000 0.492 133 G N -0.297 108.522 108.800 0.032 0.000 2.933 133 G HA2 0.224 4.184 3.960 0.000 0.000 0.203 133 G HA3 0.224 4.184 3.960 0.000 0.000 0.203 133 G C 0.514 175.422 174.900 0.012 0.000 1.170 133 G CA -0.350 44.761 45.100 0.018 0.000 0.880 133 G HN 0.615 nan 8.290 nan 0.000 0.573 134 I N -1.304 119.263 120.570 -0.006 0.000 2.439 134 I HA 0.121 4.292 4.170 0.000 0.000 0.251 134 I C 1.780 177.895 176.117 -0.003 0.000 1.139 134 I CA 2.335 63.622 61.300 -0.021 0.000 1.438 134 I CB -0.135 37.842 38.000 -0.038 0.000 1.085 134 I HN 0.353 nan 8.210 nan 0.000 0.427 135 D N 1.798 122.209 120.400 0.018 0.000 2.097 135 D HA -0.145 4.496 4.640 0.000 0.000 0.195 135 D C 2.237 178.566 176.300 0.048 0.000 0.989 135 D CA 1.858 55.879 54.000 0.036 0.000 0.827 135 D CB 0.043 40.871 40.800 0.046 0.000 0.966 135 D HN 0.451 nan 8.370 nan 0.000 0.456 136 A N 0.226 123.090 122.820 0.073 0.000 1.969 136 A HA 0.096 4.416 4.320 0.000 0.000 0.218 136 A C 2.292 179.933 177.584 0.095 0.000 1.169 136 A CA 1.893 54.026 52.037 0.160 0.000 0.635 136 A CB -0.850 18.264 19.000 0.190 0.000 0.810 136 A HN 0.323 nan 8.150 nan 0.000 0.445 137 A N 1.106 123.934 122.820 0.013 0.000 1.873 137 A HA -0.163 4.158 4.320 0.000 0.000 0.215 137 A C 2.234 179.717 177.584 -0.168 0.000 1.186 137 A CA 1.668 53.661 52.037 -0.073 0.000 0.616 137 A CB -0.546 18.413 19.000 -0.069 0.000 0.823 137 A HN 0.708 nan 8.150 nan 0.000 0.442 138 R N -0.457 119.973 120.500 -0.117 0.000 2.081 138 R HA -0.112 4.228 4.340 0.000 0.000 0.235 138 R C 1.546 177.759 176.300 -0.144 0.000 1.131 138 R CA 1.692 57.719 56.100 -0.122 0.000 0.960 138 R CB -0.719 29.560 30.300 -0.035 0.000 0.856 138 R HN 0.381 nan 8.270 nan 0.000 0.436 139 N N 1.080 119.692 118.700 -0.147 0.000 2.166 139 N HA -0.137 4.603 4.740 0.000 0.000 0.186 139 N C 1.691 176.950 175.510 -0.418 0.000 1.019 139 N CA 1.008 53.861 53.050 -0.327 0.000 0.856 139 N CB -0.288 37.926 38.487 -0.454 0.000 0.993 139 N HN 0.177 nan 8.380 nan 0.000 0.426 140 L N 0.903 121.823 121.223 -0.505 0.000 2.056 140 L HA -0.018 4.322 4.340 0.000 0.000 0.207 140 L C 1.950 178.631 176.870 -0.314 0.000 1.078 140 L CA 1.145 55.485 54.840 -0.833 0.000 0.749 140 L CB -0.536 40.998 42.059 -0.874 0.000 0.901 140 L HN -0.114 nan 8.230 nan 0.000 0.433 141 V N -0.094 119.602 119.914 -0.363 0.000 2.343 141 V HA -0.303 3.817 4.120 0.000 0.000 0.247 141 V C 2.578 178.643 176.094 -0.049 0.000 1.051 141 V CA 1.983 64.069 62.300 -0.357 0.000 1.036 141 V CB -0.711 30.732 31.823 -0.632 0.000 0.654 141 V HN 0.611 nan 8.190 nan 0.000 0.451 142 E N -0.477 119.702 120.200 -0.034 0.000 2.038 142 E HA -0.300 4.050 4.350 0.000 0.000 0.195 142 E C 2.234 178.947 176.600 0.187 0.000 1.000 142 E CA 1.906 58.367 56.400 0.101 0.000 0.803 142 E CB -0.339 29.422 29.700 0.103 0.000 0.750 142 E HN 0.679 nan 8.360 nan 0.000 0.448 143 Y N 0.672 120.986 120.300 0.023 0.000 2.114 143 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 143 Y C 2.341 178.308 175.900 0.112 0.000 1.165 143 Y CA 2.078 60.232 58.100 0.090 0.000 1.148 143 Y CB -0.414 38.005 38.460 -0.068 0.000 0.972 143 Y HN 0.215 nan 8.280 nan 0.000 0.504 144 C N 0.046 119.516 119.300 0.283 0.000 2.475 144 C HA -0.026 4.435 4.460 0.000 0.000 0.279 144 C C 2.023 177.137 174.990 0.206 0.000 1.322 144 C CA 1.276 60.489 59.018 0.325 0.000 1.734 144 C CB -0.965 27.081 27.740 0.510 0.000 2.005 144 C HN 0.610 nan 8.230 nan 0.000 0.495 145 N N -1.869 116.954 118.700 0.204 0.000 2.317 145 N HA 0.048 4.789 4.740 0.000 0.000 0.199 145 N C 0.395 175.972 175.510 0.113 0.000 1.145 145 N CA 0.097 53.252 53.050 0.174 0.000 0.882 145 N CB -0.297 38.322 38.487 0.221 0.000 1.113 145 N HN 0.550 nan 8.380 nan 0.000 0.486 146 H N 1.717 120.819 119.070 0.052 0.000 2.683 146 H HA 0.111 4.667 4.556 0.000 0.000 0.339 146 H C -1.632 173.705 175.328 0.015 0.000 1.081 146 H CA -1.217 54.856 56.048 0.041 0.000 1.432 146 H CB 1.837 31.634 29.762 0.058 0.000 1.462 146 H HN -0.048 nan 8.280 nan 0.000 0.557 147 P HA -0.103 nan 4.420 nan 0.000 0.214 147 P C -0.268 176.997 177.300 -0.059 0.000 1.162 147 P CA 1.288 64.281 63.100 -0.178 0.000 0.879 147 P CB 0.381 31.956 31.700 -0.209 0.000 0.786 148 S N -5.574 110.137 115.700 0.019 0.000 2.656 148 S HA 0.489 4.960 4.470 0.000 0.000 0.265 148 S C 0.422 175.121 174.600 0.165 0.000 1.110 148 S CA -0.152 58.094 58.200 0.077 0.000 0.821 148 S CB 0.477 63.686 63.200 0.015 0.000 1.099 148 S HN 0.458 nan 8.310 nan 0.000 0.471 149 G N 0.030 108.893 108.800 0.105 0.000 2.157 149 G HA2 -0.001 3.959 3.960 0.000 0.000 0.248 149 G HA3 -0.001 3.959 3.960 0.000 0.000 0.248 149 G C 0.143 175.098 174.900 0.093 0.000 0.979 149 G CA 0.685 45.843 45.100 0.098 0.000 0.650 149 G HN 2.188 nan 8.290 nan 0.000 0.529 150 S N -1.740 114.014 115.700 0.090 0.000 2.632 150 S HA 0.665 5.136 4.470 0.000 0.000 0.289 150 S C 0.579 175.220 174.600 0.069 0.000 1.115 150 S CA 0.050 58.287 58.200 0.061 0.000 0.889 150 S CB 1.842 65.035 63.200 -0.011 0.000 1.116 150 S HN 0.996 nan 8.310 nan 0.000 0.486 151 Y N 1.175 121.457 120.300 -0.030 0.000 2.081 151 Y HA -0.213 4.338 4.550 0.000 0.000 0.280 151 Y C 1.714 177.571 175.900 -0.072 0.000 1.163 151 Y CA 2.014 60.048 58.100 -0.109 0.000 1.135 151 Y CB -0.622 37.688 38.460 -0.250 0.000 0.970 151 Y HN 0.794 nan 8.280 nan 0.000 0.498 152 Y N -0.038 120.345 120.300 0.140 0.000 2.314 152 Y HA -0.163 4.388 4.550 0.000 0.000 0.293 152 Y C 2.966 178.897 175.900 0.051 0.000 1.129 152 Y CA 1.373 59.577 58.100 0.174 0.000 1.201 152 Y CB -0.811 37.884 38.460 0.391 0.000 0.999 152 Y HN 0.296 nan 8.280 nan 0.000 0.541 153 S N -0.614 115.179 115.700 0.155 0.000 2.368 153 S HA -0.162 4.308 4.470 0.000 0.000 0.224 153 S C 1.538 176.100 174.600 -0.064 0.000 1.029 153 S CA 1.460 59.690 58.200 0.051 0.000 0.988 153 S CB -0.430 62.885 63.200 0.191 0.000 0.838 153 S HN 0.321 nan 8.310 nan 0.000 0.462 154 D N 1.297 121.650 120.400 -0.077 0.000 2.219 154 D HA 0.051 4.692 4.640 0.000 0.000 0.205 154 D C 1.795 177.969 176.300 -0.211 0.000 0.970 154 D CA 0.439 54.365 54.000 -0.122 0.000 0.851 154 D CB -0.416 40.321 40.800 -0.105 0.000 0.943 154 D HN 0.317 nan 8.370 nan 0.000 0.488 155 L N 1.040 122.079 121.223 -0.305 0.000 2.017 155 L HA -0.097 4.243 4.340 0.000 0.000 0.208 155 L C 2.278 178.959 176.870 -0.315 0.000 1.073 155 L CA 1.565 56.188 54.840 -0.362 0.000 0.745 155 L CB -0.325 41.566 42.059 -0.281 0.000 0.894 155 L HN -0.144 nan 8.230 nan 0.000 0.432 156 R N -0.267 120.040 120.500 -0.323 0.000 2.091 156 R HA -0.181 4.159 4.340 0.000 0.000 0.238 156 R C 2.304 178.560 176.300 -0.073 0.000 1.136 156 R CA 2.147 57.998 56.100 -0.416 0.000 0.959 156 R CB -0.447 29.329 30.300 -0.872 0.000 0.856 156 R HN 0.469 nan 8.270 nan 0.000 0.437 157 I N 0.760 121.265 120.570 -0.109 0.000 2.179 157 I HA -0.250 3.920 4.170 0.000 0.000 0.242 157 I C 2.595 178.708 176.117 -0.007 0.000 1.088 157 I CA 1.366 62.642 61.300 -0.040 0.000 1.357 157 I CB -0.435 37.531 38.000 -0.057 0.000 1.051 157 I HN 0.275 nan 8.210 nan 0.000 0.409 158 A N -0.102 122.682 122.820 -0.060 0.000 1.972 158 A HA -0.230 4.090 4.320 0.000 0.000 0.219 158 A C 1.963 179.612 177.584 0.109 0.000 1.169 158 A CA 1.538 53.557 52.037 -0.030 0.000 0.635 158 A CB -0.813 18.119 19.000 -0.114 0.000 0.810 158 A HN 0.432 nan 8.150 nan 0.000 0.446 159 H N -1.108 118.066 119.070 0.173 0.000 2.556 159 H HA 0.233 4.789 4.556 0.000 0.000 0.268 159 H C 1.609 177.115 175.328 0.295 0.000 0.996 159 H CA 0.357 56.571 56.048 0.276 0.000 1.157 159 H CB -0.163 29.842 29.762 0.406 0.000 1.355 159 H HN 0.640 nan 8.280 nan 0.000 0.597 160 G N -0.350 108.596 108.800 0.242 0.000 2.154 160 G HA2 -0.229 3.732 3.960 0.000 0.000 0.186 160 G HA3 -0.229 3.732 3.960 0.000 0.000 0.186 160 G C -0.540 174.145 174.900 -0.359 0.000 1.000 160 G CA -0.467 44.598 45.100 -0.057 0.000 0.664 160 G HN 0.361 nan 8.290 nan 0.000 0.513 161 Y N 0.487 120.818 120.300 0.052 0.000 2.863 161 Y HA 0.465 5.015 4.550 0.000 0.000 0.348 161 Y C 1.359 177.207 175.900 -0.086 0.000 1.028 161 Y CA -0.456 57.639 58.100 -0.009 0.000 1.213 161 Y CB 1.219 39.671 38.460 -0.012 0.000 1.120 161 Y HN 0.143 nan 8.280 nan 0.000 0.598 162 K N 0.690 121.080 120.400 -0.017 0.000 2.002 162 K HA -0.089 4.232 4.320 0.000 0.000 0.209 162 K C 0.295 176.871 176.600 -0.040 0.000 1.048 162 K CA 1.240 57.509 56.287 -0.030 0.000 0.930 162 K CB 0.269 32.749 32.500 -0.033 0.000 0.714 162 K HN 0.350 nan 8.250 nan 0.000 0.438 163 E N 1.964 122.145 120.200 -0.031 0.000 2.354 163 E HA 0.136 4.487 4.350 0.000 0.000 0.269 163 E C -2.310 174.237 176.600 -0.089 0.000 1.036 163 E CA -2.523 53.854 56.400 -0.038 0.000 0.876 163 E CB 0.774 30.469 29.700 -0.008 0.000 1.009 163 E HN 0.265 nan 8.360 nan 0.000 0.416 164 P HA 0.023 nan 4.420 nan 0.000 0.269 164 P C 0.591 177.851 177.300 -0.068 0.000 1.215 164 P CA -0.030 63.001 63.100 -0.114 0.000 0.780 164 P CB 0.623 32.303 31.700 -0.034 0.000 0.898 165 H N 1.902 121.018 119.070 0.076 0.000 2.421 165 H HA -0.042 4.514 4.556 0.000 0.000 0.298 165 H C 0.417 175.789 175.328 0.072 0.000 1.087 165 H CA 0.881 56.973 56.048 0.074 0.000 1.330 165 H CB -0.218 29.587 29.762 0.073 0.000 1.388 165 H HN 0.514 nan 8.280 nan 0.000 0.526 166 K N 0.391 120.914 120.400 0.205 0.000 3.419 166 K HA -0.172 4.149 4.320 0.000 0.000 0.272 166 K C -0.500 176.202 176.600 0.170 0.000 0.973 166 K CA 0.216 56.605 56.287 0.170 0.000 0.749 166 K CB -1.926 30.639 32.500 0.108 0.000 1.403 166 K HN 0.306 nan 8.250 nan 0.000 0.456 167 I N 1.244 121.941 120.570 0.212 0.000 2.533 167 I HA -0.051 4.119 4.170 0.000 0.000 0.284 167 I C 1.628 177.866 176.117 0.202 0.000 1.109 167 I CA -0.122 61.218 61.300 0.067 0.000 1.412 167 I CB 0.859 38.712 38.000 -0.245 0.000 1.396 167 I HN 0.199 nan 8.210 nan 0.000 0.543 168 K N 4.060 124.519 120.400 0.099 0.000 2.044 168 K HA 0.059 4.379 4.320 0.000 0.000 0.204 168 K C 0.313 177.058 176.600 0.241 0.000 1.045 168 K CA 1.268 57.660 56.287 0.175 0.000 0.951 168 K CB 0.254 32.816 32.500 0.104 0.000 0.738 168 K HN 0.611 nan 8.250 nan 0.000 0.443 169 T N 0.800 115.396 114.554 0.070 0.000 2.792 169 T HA 0.426 4.776 4.350 0.000 0.000 0.280 169 T C -1.392 173.306 174.700 -0.004 0.000 0.990 169 T CA -0.485 61.690 62.100 0.124 0.000 0.960 169 T CB 0.657 69.546 68.868 0.035 0.000 0.939 169 T HN 0.138 nan 8.240 nan 0.000 0.439 170 W N 1.393 122.733 121.300 0.066 0.000 2.736 170 W HA 0.558 5.218 4.660 0.000 0.000 0.335 170 W C -0.488 176.069 176.519 0.063 0.000 1.059 170 W CA -0.910 56.470 57.345 0.059 0.000 1.226 170 W CB 1.006 30.494 29.460 0.046 0.000 1.416 170 W HN 0.520 nan 8.180 nan 0.000 0.505 171 C N 3.222 122.680 119.300 0.263 0.000 2.330 171 C HA 0.434 4.894 4.460 0.000 0.000 0.344 171 C C 0.647 175.776 174.990 0.231 0.000 1.273 171 C CA -0.743 58.395 59.018 0.200 0.000 1.879 171 C CB -0.395 27.418 27.740 0.122 0.000 2.376 171 C HN 0.461 nan 8.230 nan 0.000 0.534 172 L N 4.900 126.255 121.223 0.220 0.000 2.395 172 L HA 0.430 4.770 4.340 0.000 0.000 0.268 172 L C 1.137 178.185 176.870 0.296 0.000 1.223 172 L CA 0.678 55.650 54.840 0.221 0.000 1.093 172 L CB -1.108 41.055 42.059 0.173 0.000 1.349 172 L HN 1.154 nan 8.230 nan 0.000 0.427 173 G N 2.133 111.071 108.800 0.229 0.000 2.725 173 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 173 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 173 G C -0.823 174.162 174.900 0.141 0.000 1.357 173 G CA -0.489 44.727 45.100 0.193 0.000 0.866 173 G HN 0.578 nan 8.290 nan 0.000 0.548 174 N N -0.491 118.265 118.700 0.093 0.000 2.402 174 N HA 0.727 5.467 4.740 0.000 0.000 0.294 174 N C 0.511 176.021 175.510 -0.000 0.000 1.203 174 N CA 0.555 53.657 53.050 0.087 0.000 0.838 174 N CB 1.526 40.083 38.487 0.117 0.000 1.306 174 N HN 1.645 nan 8.380 nan 0.000 0.510 175 A N 1.647 124.498 122.820 0.052 0.000 2.580 175 A HA 0.086 4.406 4.320 0.000 0.000 0.244 175 A C 0.705 178.158 177.584 -0.217 0.000 1.045 175 A CA 0.633 52.608 52.037 -0.103 0.000 0.761 175 A CB -0.351 18.680 19.000 0.052 0.000 0.962 175 A HN 0.767 nan 8.150 nan 0.000 0.512 176 M N 1.912 121.304 119.600 -0.347 0.000 2.306 176 M HA 0.070 4.551 4.480 0.000 0.000 0.292 176 M C 0.337 176.499 176.300 -0.229 0.000 1.018 176 M CA 0.210 55.363 55.300 -0.245 0.000 1.007 176 M CB 0.038 32.546 32.600 -0.154 0.000 1.510 176 M HN 0.875 nan 8.290 nan 0.000 0.537 177 D N 0.696 120.726 120.400 -0.617 0.000 2.333 177 D HA 0.029 4.669 4.640 0.000 0.000 0.208 177 D C 0.879 176.890 176.300 -0.482 0.000 0.984 177 D CA 0.322 53.923 54.000 -0.665 0.000 0.873 177 D CB -0.159 39.798 40.800 -1.405 0.000 0.935 177 D HN 0.210 nan 8.370 nan 0.000 0.521 178 G N 2.223 110.528 108.800 -0.826 0.000 2.364 178 G HA2 0.281 4.241 3.960 0.000 0.000 0.267 178 G HA3 0.281 4.241 3.960 0.000 0.000 0.267 178 G C -1.469 172.773 174.900 -1.097 0.000 1.233 178 G CA -0.959 43.215 45.100 -1.542 0.000 0.885 178 G HN -0.031 nan 8.290 nan 0.000 0.490 179 P HA -0.090 nan 4.420 nan 0.000 0.228 179 P C 1.086 178.289 177.300 -0.162 0.000 1.151 179 P CA 0.748 63.597 63.100 -0.419 0.000 0.770 179 P CB 0.032 31.586 31.700 -0.244 0.000 0.786 180 W N -0.346 120.894 121.300 -0.100 0.000 3.180 180 W HA 0.318 4.979 4.660 0.000 0.000 0.254 180 W C 0.552 177.019 176.519 -0.086 0.000 1.318 180 W CA -0.466 56.824 57.345 -0.092 0.000 1.608 180 W CB -1.163 28.237 29.460 -0.100 0.000 1.124 180 W HN -0.146 nan 8.180 nan 0.000 0.694 181 Q N 1.868 121.418 119.800 -0.417 0.000 2.259 181 Q HA 0.331 4.671 4.340 0.000 0.000 0.246 181 Q C -0.157 175.787 176.000 -0.093 0.000 0.920 181 Q CA -0.410 55.232 55.803 -0.268 0.000 0.895 181 Q CB 0.800 29.311 28.738 -0.378 0.000 1.220 181 Q HN 0.305 nan 8.270 nan 0.000 0.439 182 I N 2.927 123.468 120.570 -0.049 0.000 2.598 182 I HA 0.153 4.323 4.170 0.000 0.000 0.284 182 I C 1.092 177.203 176.117 -0.011 0.000 1.140 182 I CA 0.800 62.088 61.300 -0.020 0.000 1.420 182 I CB 0.263 38.250 38.000 -0.021 0.000 1.387 182 I HN 0.931 nan 8.210 nan 0.000 0.553 183 G N 4.967 113.772 108.800 0.008 0.000 2.295 183 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 183 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 183 G C 0.445 175.352 174.900 0.012 0.000 1.055 183 G CA 0.069 45.177 45.100 0.012 0.000 0.922 183 G HN 0.957 nan 8.290 nan 0.000 0.503 184 H N 0.390 119.421 119.070 -0.065 0.000 3.092 184 H HA 0.233 4.789 4.556 0.000 0.000 0.332 184 H C 0.119 175.447 175.328 0.001 0.000 1.029 184 H CA 0.984 56.985 56.048 -0.078 0.000 1.376 184 H CB 0.461 30.156 29.762 -0.112 0.000 1.329 184 H HN 0.412 nan 8.280 nan 0.000 0.598 185 K N 3.157 123.207 120.400 -0.583 0.000 2.426 185 K HA 0.186 4.507 4.320 0.000 0.000 0.251 185 K C -0.125 176.227 176.600 -0.415 0.000 0.941 185 K CA -0.793 55.218 56.287 -0.459 0.000 0.808 185 K CB 2.008 34.477 32.500 -0.052 0.000 1.265 185 K HN 0.789 nan 8.250 nan 0.000 0.432 186 T N -1.312 113.081 114.554 -0.269 0.000 2.748 186 T HA 0.118 4.468 4.350 0.000 0.000 0.304 186 T C 1.362 176.002 174.700 -0.100 0.000 1.041 186 T CA 0.051 62.157 62.100 0.010 0.000 1.033 186 T CB 1.020 69.885 68.868 -0.005 0.000 0.995 186 T HN 0.620 nan 8.240 nan 0.000 0.536 187 A N 0.740 123.409 122.820 -0.252 0.000 1.933 187 A HA 0.035 4.355 4.320 0.000 0.000 0.218 187 A C 2.415 179.672 177.584 -0.545 0.000 1.175 187 A CA 1.551 53.090 52.037 -0.830 0.000 0.628 187 A CB -1.145 17.466 19.000 -0.648 0.000 0.814 187 A HN 0.726 nan 8.150 nan 0.000 0.444 188 V N -0.051 119.651 119.914 -0.354 0.000 2.307 188 V HA -0.246 3.874 4.120 0.000 0.000 0.245 188 V C 2.386 178.220 176.094 -0.432 0.000 1.045 188 V CA 2.218 64.251 62.300 -0.444 0.000 1.024 188 V CB -0.861 30.844 31.823 -0.195 0.000 0.651 188 V HN 0.641 nan 8.190 nan 0.000 0.449 189 E N -0.762 119.290 120.200 -0.246 0.000 2.085 189 E HA -0.281 4.069 4.350 0.000 0.000 0.194 189 E C 2.132 178.628 176.600 -0.172 0.000 0.994 189 E CA 1.944 58.238 56.400 -0.177 0.000 0.801 189 E CB -0.298 29.334 29.700 -0.114 0.000 0.743 189 E HN 0.729 nan 8.360 nan 0.000 0.453 190 Y N 1.023 121.158 120.300 -0.274 0.000 2.163 190 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 190 Y C 2.301 178.044 175.900 -0.262 0.000 1.136 190 Y CA 1.702 59.675 58.100 -0.213 0.000 1.147 190 Y CB -0.744 37.633 38.460 -0.138 0.000 0.987 190 Y HN -0.017 nan 8.280 nan 0.000 0.509 191 G N 0.713 109.150 108.800 -0.605 0.000 2.440 191 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 191 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 191 G C 1.819 176.430 174.900 -0.481 0.000 1.154 191 G CA 0.812 45.539 45.100 -0.622 0.000 0.767 191 G HN 0.231 nan 8.290 nan 0.000 0.552 192 R N -0.057 120.162 120.500 -0.467 0.000 2.066 192 R HA 0.100 4.440 4.340 0.000 0.000 0.232 192 R C 2.525 178.694 176.300 -0.217 0.000 1.131 192 R CA 0.821 56.776 56.100 -0.241 0.000 0.955 192 R CB -0.999 29.190 30.300 -0.185 0.000 0.851 192 R HN 0.487 nan 8.270 nan 0.000 0.432 193 I N 0.719 121.148 120.570 -0.235 0.000 2.315 193 I HA -0.197 3.973 4.170 0.000 0.000 0.248 193 I C 2.057 178.035 176.117 -0.231 0.000 1.117 193 I CA 1.130 62.323 61.300 -0.178 0.000 1.404 193 I CB -0.109 37.832 38.000 -0.098 0.000 1.071 193 I HN 0.092 nan 8.210 nan 0.000 0.419 194 A N -0.335 122.244 122.820 -0.403 0.000 1.930 194 A HA -0.281 4.039 4.320 0.000 0.000 0.217 194 A C 2.525 179.944 177.584 -0.275 0.000 1.175 194 A CA 1.658 53.456 52.037 -0.399 0.000 0.627 194 A CB -1.477 17.065 19.000 -0.764 0.000 0.815 194 A HN 0.681 nan 8.150 nan 0.000 0.443 195 C N -0.287 118.858 119.300 -0.259 0.000 2.413 195 C HA -0.109 4.351 4.460 0.000 0.000 0.277 195 C C 2.601 177.402 174.990 -0.316 0.000 1.228 195 C CA 1.690 60.573 59.018 -0.226 0.000 1.731 195 C CB -1.059 26.601 27.740 -0.134 0.000 2.042 195 C HN 0.631 nan 8.230 nan 0.000 0.468 196 E N 0.756 120.809 120.200 -0.245 0.000 2.152 196 E HA -0.027 4.323 4.350 0.000 0.000 0.192 196 E C 2.388 178.850 176.600 -0.230 0.000 0.983 196 E CA 1.352 57.614 56.400 -0.232 0.000 0.818 196 E CB -0.749 28.868 29.700 -0.138 0.000 0.758 196 E HN 0.780 nan 8.360 nan 0.000 0.467 197 A N 1.623 124.327 122.820 -0.193 0.000 1.898 197 A HA -0.029 4.291 4.320 0.000 0.000 0.216 197 A C 2.446 179.895 177.584 -0.225 0.000 1.181 197 A CA 1.878 53.815 52.037 -0.167 0.000 0.620 197 A CB -0.615 18.320 19.000 -0.109 0.000 0.819 197 A HN 0.255 nan 8.150 nan 0.000 0.442 198 A N -0.028 122.647 122.820 -0.241 0.000 1.908 198 A HA -0.223 4.098 4.320 0.000 0.000 0.218 198 A C 2.112 179.463 177.584 -0.389 0.000 1.181 198 A CA 2.068 53.955 52.037 -0.249 0.000 0.627 198 A CB -0.479 18.415 19.000 -0.178 0.000 0.818 198 A HN 0.562 nan 8.150 nan 0.000 0.445 199 K N -0.425 119.630 120.400 -0.575 0.000 2.002 199 K HA -0.125 4.195 4.320 0.000 0.000 0.209 199 K C 1.986 177.997 176.600 -0.981 0.000 1.048 199 K CA 1.798 57.499 56.287 -0.978 0.000 0.930 199 K CB -0.550 31.249 32.500 -1.169 0.000 0.714 199 K HN 0.528 nan 8.250 nan 0.000 0.438 200 V N -1.015 118.591 119.914 -0.515 0.000 2.515 200 V HA -0.210 3.910 4.120 0.000 0.000 0.250 200 V C 2.047 178.062 176.094 -0.133 0.000 1.058 200 V CA 1.471 63.690 62.300 -0.135 0.000 1.064 200 V CB -0.669 31.160 31.823 0.009 0.000 0.675 200 V HN 0.226 nan 8.190 nan 0.000 0.461 201 M N 0.173 119.626 119.600 -0.244 0.000 2.086 201 M HA -0.129 4.351 4.480 0.000 0.000 0.261 201 M C 2.423 178.583 176.300 -0.232 0.000 1.067 201 M CA 2.199 57.327 55.300 -0.287 0.000 1.116 201 M CB -0.504 31.863 32.600 -0.388 0.000 1.348 201 M HN 0.238 nan 8.290 nan 0.000 0.407 202 K N -0.677 119.573 120.400 -0.250 0.000 2.148 202 K HA -0.145 4.175 4.320 0.000 0.000 0.204 202 K C 1.820 178.406 176.600 -0.024 0.000 1.050 202 K CA 1.011 57.196 56.287 -0.169 0.000 0.942 202 K CB -0.052 32.312 32.500 -0.226 0.000 0.724 202 K HN 0.388 nan 8.250 nan 0.000 0.446 203 W N 0.491 121.762 121.300 -0.048 0.000 2.402 203 W HA -0.091 4.569 4.660 0.000 0.000 0.286 203 W C 1.894 178.401 176.519 -0.021 0.000 1.221 203 W CA 0.382 57.710 57.345 -0.028 0.000 1.257 203 W CB -0.882 28.558 29.460 -0.032 0.000 1.120 203 W HN -0.158 nan 8.180 nan 0.000 0.551 204 V N 0.106 120.118 119.914 0.163 0.000 2.295 204 V HA -0.172 3.948 4.120 0.000 0.000 0.246 204 V C 0.269 176.430 176.094 0.111 0.000 1.049 204 V CA 2.137 64.497 62.300 0.100 0.000 1.024 204 V CB -0.547 31.285 31.823 0.016 0.000 0.648 204 V HN -0.095 nan 8.190 nan 0.000 0.447 205 D N -1.575 118.861 120.400 0.060 0.000 2.330 205 D HA 0.264 4.904 4.640 0.000 0.000 0.249 205 D C -2.372 173.959 176.300 0.051 0.000 1.306 205 D CA -1.826 52.215 54.000 0.067 0.000 0.956 205 D CB 1.813 42.650 40.800 0.062 0.000 1.261 205 D HN 0.052 nan 8.370 nan 0.000 0.544 206 P HA -0.044 nan 4.420 nan 0.000 0.231 206 P C 1.225 178.561 177.300 0.060 0.000 1.158 206 P CA 0.930 64.069 63.100 0.065 0.000 0.763 206 P CB 0.116 31.869 31.700 0.087 0.000 0.805 207 T N -3.178 111.420 114.554 0.072 0.000 3.085 207 T HA 0.022 4.372 4.350 0.000 0.000 0.263 207 T C 1.008 175.772 174.700 0.107 0.000 1.127 207 T CA -0.201 61.949 62.100 0.082 0.000 1.103 207 T CB -1.067 67.853 68.868 0.086 0.000 0.921 207 T HN 0.137 nan 8.240 nan 0.000 0.510 208 I N -0.717 119.920 120.570 0.112 0.000 3.004 208 I HA 0.505 4.675 4.170 0.000 0.000 0.287 208 I C -0.337 175.871 176.117 0.151 0.000 1.144 208 I CA -0.886 60.520 61.300 0.176 0.000 1.353 208 I CB 0.652 38.741 38.000 0.148 0.000 1.417 208 I HN 0.036 nan 8.210 nan 0.000 0.602 209 E N 3.656 123.993 120.200 0.228 0.000 2.277 209 E HA 0.687 5.037 4.350 0.000 0.000 0.266 209 E C -1.313 175.444 176.600 0.262 0.000 0.901 209 E CA -0.886 55.643 56.400 0.215 0.000 0.782 209 E CB 2.771 32.659 29.700 0.313 0.000 1.228 209 E HN 0.487 nan 8.360 nan 0.000 0.424 210 L N 1.380 122.727 121.223 0.206 0.000 2.386 210 L HA 0.516 4.857 4.340 0.000 0.000 0.271 210 L C -1.009 176.006 176.870 0.243 0.000 0.993 210 L CA -1.174 53.786 54.840 0.200 0.000 0.819 210 L CB 2.064 44.173 42.059 0.084 0.000 1.294 210 L HN 0.262 nan 8.230 nan 0.000 0.414 211 V N 3.287 123.346 119.914 0.242 0.000 2.370 211 V HA 0.333 4.453 4.120 0.000 0.000 0.283 211 V C 0.085 176.287 176.094 0.181 0.000 1.023 211 V CA -0.782 61.653 62.300 0.226 0.000 0.857 211 V CB 1.796 33.720 31.823 0.167 0.000 0.985 211 V HN 0.510 nan 8.190 nan 0.000 0.443 212 V N 2.332 122.342 119.914 0.160 0.000 2.567 212 V HA 0.518 4.638 4.120 0.000 0.000 0.289 212 V C 0.165 176.410 176.094 0.252 0.000 1.049 212 V CA -0.595 61.829 62.300 0.206 0.000 0.969 212 V CB 1.128 33.025 31.823 0.123 0.000 0.995 212 V HN 0.863 nan 8.190 nan 0.000 0.471 213 C N 4.977 124.507 119.300 0.383 0.000 2.499 213 C HA 0.714 5.175 4.460 0.000 0.000 0.386 213 C C 1.374 176.561 174.990 0.329 0.000 1.293 213 C CA 0.386 59.538 59.018 0.223 0.000 1.884 213 C CB -0.370 27.409 27.740 0.065 0.000 2.509 213 C HN 1.265 nan 8.230 nan 0.000 0.566 214 G N 2.717 111.594 108.800 0.127 0.000 2.508 214 G HA2 0.421 4.381 3.960 0.000 0.000 0.278 214 G HA3 0.421 4.381 3.960 0.000 0.000 0.278 214 G C -0.014 174.822 174.900 -0.105 0.000 1.389 214 G CA -0.272 44.936 45.100 0.181 0.000 1.050 214 G HN 0.755 nan 8.290 nan 0.000 0.522 215 S N -0.929 114.697 115.700 -0.124 0.000 2.576 215 S HA 0.167 4.637 4.470 0.000 0.000 0.272 215 S C 1.943 176.473 174.600 -0.117 0.000 1.352 215 S CA 0.107 58.120 58.200 -0.312 0.000 1.021 215 S CB 1.417 64.664 63.200 0.078 0.000 0.887 215 S HN 0.824 nan 8.310 nan 0.000 0.542 216 S N 1.063 116.721 115.700 -0.070 0.000 2.428 216 S HA -0.002 4.468 4.470 0.000 0.000 0.230 216 S C 0.571 175.369 174.600 0.329 0.000 1.014 216 S CA 0.426 58.794 58.200 0.281 0.000 0.957 216 S CB -0.262 63.168 63.200 0.384 0.000 0.784 216 S HN 0.703 nan 8.310 nan 0.000 0.499 217 N N 0.053 118.853 118.700 0.167 0.000 2.446 217 N HA 0.240 4.980 4.740 0.000 0.000 0.272 217 N C -0.062 175.352 175.510 -0.160 0.000 1.127 217 N CA -0.616 52.468 53.050 0.056 0.000 0.896 217 N CB 1.639 40.184 38.487 0.097 0.000 1.658 217 N HN 0.079 nan 8.380 nan 0.000 0.483 218 R N 1.605 121.790 120.500 -0.525 0.000 2.193 218 R HA 0.031 4.371 4.340 0.000 0.000 0.229 218 R C 0.115 176.060 176.300 -0.593 0.000 1.110 218 R CA 1.227 56.650 56.100 -1.129 0.000 0.988 218 R CB 0.114 29.445 30.300 -1.615 0.000 0.871 218 R HN 0.427 nan 8.270 nan 0.000 0.458 219 N N -0.209 118.328 118.700 -0.272 0.000 2.398 219 N HA -0.005 4.735 4.740 0.000 0.000 0.188 219 N C -0.118 175.390 175.510 -0.004 0.000 1.122 219 N CA 0.384 53.367 53.050 -0.110 0.000 0.866 219 N CB 0.146 38.587 38.487 -0.078 0.000 0.970 219 N HN 0.095 nan 8.380 nan 0.000 0.462 220 M N 0.788 120.410 119.600 0.036 0.000 2.249 220 M HA 0.070 4.550 4.480 0.000 0.000 0.340 220 M C -1.052 175.318 176.300 0.117 0.000 1.166 220 M CA -1.780 53.572 55.300 0.086 0.000 1.115 220 M CB -0.393 32.252 32.600 0.074 0.000 1.606 220 M HN -0.186 nan 8.290 nan 0.000 0.448 221 P HA -0.106 nan 4.420 nan 0.000 0.218 221 P C 0.981 178.358 177.300 0.129 0.000 1.148 221 P CA 1.414 64.572 63.100 0.097 0.000 0.822 221 P CB -0.113 31.628 31.700 0.070 0.000 0.784 222 T N -5.173 109.471 114.554 0.150 0.000 3.144 222 T HA 0.083 4.434 4.350 0.000 0.000 0.249 222 T C 0.367 175.205 174.700 0.230 0.000 1.089 222 T CA -0.517 61.699 62.100 0.194 0.000 0.989 222 T CB -1.085 67.937 68.868 0.257 0.000 0.992 222 T HN -0.135 nan 8.240 nan 0.000 0.540 223 F N 2.603 122.610 119.950 0.094 0.000 2.629 223 F HA 0.370 4.897 4.527 0.000 0.000 0.369 223 F C 1.412 177.298 175.800 0.142 0.000 1.125 223 F CA 0.163 58.225 58.000 0.103 0.000 1.330 223 F CB -0.052 38.972 39.000 0.040 0.000 1.071 223 F HN 0.421 nan 8.300 nan 0.000 0.595 224 A N 3.210 125.401 122.820 -1.048 0.000 1.710 224 A HA -0.397 3.924 4.320 0.000 0.000 0.225 224 A C 2.055 179.522 177.584 -0.196 0.000 0.527 224 A CA 1.349 52.936 52.037 -0.750 0.000 1.123 224 A CB -2.328 16.260 19.000 -0.686 0.000 1.445 224 A HN 0.827 nan 8.150 nan 0.000 0.714 225 E N -0.852 119.305 120.200 -0.072 0.000 2.097 225 E HA -0.254 4.097 4.350 0.000 0.000 0.196 225 E C 1.807 178.466 176.600 0.100 0.000 1.000 225 E CA 1.712 58.135 56.400 0.038 0.000 0.804 225 E CB -0.268 29.475 29.700 0.071 0.000 0.740 225 E HN 0.885 nan 8.360 nan 0.000 0.454 226 W N 1.534 122.819 121.300 -0.025 0.000 2.333 226 W HA -0.234 4.426 4.660 0.000 0.000 0.316 226 W C 1.597 178.135 176.519 0.032 0.000 1.215 226 W CA 2.000 59.359 57.345 0.023 0.000 1.278 226 W CB -0.275 29.211 29.460 0.044 0.000 1.154 226 W HN 0.093 nan 8.180 nan 0.000 0.486 227 E N 0.641 120.991 120.200 0.250 0.000 2.077 227 E HA -0.149 4.201 4.350 0.000 0.000 0.193 227 E C 2.401 179.026 176.600 0.042 0.000 0.989 227 E CA 2.136 58.630 56.400 0.157 0.000 0.800 227 E CB -0.948 28.835 29.700 0.139 0.000 0.746 227 E HN 0.262 nan 8.360 nan 0.000 0.452 228 A N 0.160 123.009 122.820 0.048 0.000 1.877 228 A HA -0.187 4.134 4.320 0.000 0.000 0.216 228 A C 2.378 179.972 177.584 0.016 0.000 1.186 228 A CA 2.030 54.111 52.037 0.074 0.000 0.620 228 A CB -0.974 18.137 19.000 0.185 0.000 0.822 228 A HN 0.264 nan 8.150 nan 0.000 0.443 229 T N -0.396 114.150 114.554 -0.014 0.000 2.737 229 T HA -0.101 4.249 4.350 0.000 0.000 0.265 229 T C 1.899 176.586 174.700 -0.022 0.000 1.038 229 T CA 1.557 63.648 62.100 -0.016 0.000 1.144 229 T CB -0.394 68.428 68.868 -0.076 0.000 0.866 229 T HN 0.140 nan 8.240 nan 0.000 0.434 230 V N 1.499 121.298 119.914 -0.192 0.000 2.295 230 V HA -0.108 4.012 4.120 0.000 0.000 0.246 230 V C 2.476 178.544 176.094 -0.044 0.000 1.049 230 V CA 1.473 63.656 62.300 -0.196 0.000 1.024 230 V CB -0.633 31.027 31.823 -0.271 0.000 0.648 230 V HN 0.431 nan 8.190 nan 0.000 0.447 231 L N -0.145 121.072 121.223 -0.010 0.000 2.093 231 L HA -0.181 4.159 4.340 0.000 0.000 0.208 231 L C 2.359 179.255 176.870 0.043 0.000 1.085 231 L CA 1.677 56.541 54.840 0.039 0.000 0.755 231 L CB -0.621 41.486 42.059 0.079 0.000 0.904 231 L HN 0.369 nan 8.230 nan 0.000 0.435 232 D N -0.707 119.679 120.400 -0.024 0.000 2.182 232 D HA -0.213 4.427 4.640 0.000 0.000 0.201 232 D C 2.127 178.346 176.300 -0.134 0.000 0.986 232 D CA 1.276 55.210 54.000 -0.110 0.000 0.847 232 D CB 0.078 40.792 40.800 -0.144 0.000 0.942 232 D HN 0.348 nan 8.370 nan 0.000 0.467 233 H N -1.715 117.301 119.070 -0.089 0.000 2.512 233 H HA 0.067 4.623 4.556 0.000 0.000 0.279 233 H C 1.477 176.776 175.328 -0.049 0.000 0.999 233 H CA 1.651 57.646 56.048 -0.088 0.000 1.283 233 H CB 0.488 30.162 29.762 -0.147 0.000 1.421 233 H HN 0.311 nan 8.280 nan 0.000 0.554 234 T N -3.732 110.864 114.554 0.070 0.000 3.004 234 T HA -0.039 4.311 4.350 0.000 0.000 0.266 234 T C 1.617 176.335 174.700 0.030 0.000 0.986 234 T CA -0.418 61.715 62.100 0.055 0.000 0.902 234 T CB -0.531 68.317 68.868 -0.034 0.000 1.118 234 T HN 0.088 nan 8.240 nan 0.000 0.522 235 Y N 3.334 123.578 120.300 -0.094 0.000 2.069 235 Y HA -0.230 4.320 4.550 0.000 0.000 0.278 235 Y C 1.693 177.477 175.900 -0.194 0.000 1.175 235 Y CA 2.285 60.302 58.100 -0.139 0.000 1.134 235 Y CB -0.386 37.978 38.460 -0.160 0.000 0.965 235 Y HN 0.167 nan 8.280 nan 0.000 0.498 236 D N -1.693 118.641 120.400 -0.109 0.000 2.310 236 D HA -0.127 4.513 4.640 0.000 0.000 0.212 236 D C 1.171 177.156 176.300 -0.525 0.000 0.965 236 D CA 1.557 55.353 54.000 -0.340 0.000 0.879 236 D CB -0.280 40.214 40.800 -0.510 0.000 0.921 236 D HN 0.622 nan 8.370 nan 0.000 0.510 237 H N -1.521 117.484 119.070 -0.109 0.000 2.755 237 H HA 0.221 4.777 4.556 0.000 0.000 0.273 237 H C 0.469 175.705 175.328 -0.153 0.000 1.055 237 H CA -0.324 55.637 56.048 -0.145 0.000 1.191 237 H CB 0.950 30.610 29.762 -0.169 0.000 1.536 237 H HN -0.057 nan 8.280 nan 0.000 0.529 238 V N -2.876 116.972 119.914 -0.111 0.000 3.141 238 V HA 0.381 4.501 4.120 0.000 0.000 0.312 238 V C -0.391 175.565 176.094 -0.229 0.000 1.157 238 V CA -0.793 61.435 62.300 -0.120 0.000 1.041 238 V CB 3.013 34.786 31.823 -0.083 0.000 1.071 238 V HN -0.009 nan 8.190 nan 0.000 0.441 239 D N -0.770 119.499 120.400 -0.217 0.000 2.469 239 D HA 0.234 4.874 4.640 0.000 0.000 0.240 239 D C -0.742 175.127 176.300 -0.718 0.000 1.087 239 D CA 0.968 54.689 54.000 -0.466 0.000 0.876 239 D CB 1.099 41.624 40.800 -0.458 0.000 1.160 239 D HN 0.641 nan 8.370 nan 0.000 0.497 240 Y N 0.115 120.393 120.300 -0.037 0.000 2.588 240 Y HA 0.487 5.037 4.550 0.000 0.000 0.343 240 Y C -0.728 175.157 175.900 -0.025 0.000 1.065 240 Y CA -1.098 56.995 58.100 -0.013 0.000 1.038 240 Y CB 2.225 40.700 38.460 0.025 0.000 1.297 240 Y HN -0.278 nan 8.280 nan 0.000 0.467 241 I N 1.894 122.542 120.570 0.131 0.000 2.530 241 I HA 0.615 4.785 4.170 0.000 0.000 0.297 241 I C -0.286 175.851 176.117 0.032 0.000 1.011 241 I CA -0.253 61.093 61.300 0.077 0.000 1.107 241 I CB 1.266 39.292 38.000 0.042 0.000 1.285 241 I HN 0.721 nan 8.210 nan 0.000 0.436 242 S N 6.923 122.617 115.700 -0.011 0.000 2.672 242 S HA 0.824 5.294 4.470 0.000 0.000 0.276 242 S C -0.789 173.629 174.600 -0.303 0.000 1.207 242 S CA -0.607 57.509 58.200 -0.140 0.000 1.002 242 S CB 1.581 64.699 63.200 -0.138 0.000 0.998 242 S HN 0.469 nan 8.310 nan 0.000 0.542 243 L N 1.024 121.948 121.223 -0.500 0.000 2.424 243 L HA 0.563 4.903 4.340 0.000 0.000 0.258 243 L C -0.763 175.767 176.870 -0.568 0.000 0.995 243 L CA -0.349 54.073 54.840 -0.697 0.000 0.821 243 L CB 2.133 43.366 42.059 -1.378 0.000 1.383 243 L HN 0.941 nan 8.230 nan 0.000 0.410 244 H N 0.794 119.768 119.070 -0.160 0.000 2.771 244 H HA 0.731 5.287 4.556 0.000 0.000 0.361 244 H C -1.289 174.158 175.328 0.198 0.000 1.108 244 H CA -0.835 55.241 56.048 0.047 0.000 1.201 244 H CB 2.521 32.335 29.762 0.087 0.000 1.681 244 H HN 0.400 nan 8.280 nan 0.000 0.534 245 Q N 2.440 122.406 119.800 0.276 0.000 2.281 245 Q HA 0.314 4.654 4.340 0.000 0.000 0.263 245 Q C -2.180 173.620 176.000 -0.333 0.000 0.989 245 Q CA -0.645 55.197 55.803 0.064 0.000 0.852 245 Q CB 1.180 30.075 28.738 0.262 0.000 1.337 245 Q HN 0.531 nan 8.270 nan 0.000 0.418 246 Y N 2.419 122.701 120.300 -0.030 0.000 2.429 246 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 246 Y C -0.898 174.929 175.900 -0.122 0.000 1.004 246 Y CA -0.658 57.447 58.100 0.008 0.000 1.075 246 Y CB 1.555 40.140 38.460 0.210 0.000 1.214 246 Y HN 0.525 nan 8.280 nan 0.000 0.455 247 Y N 0.157 120.671 120.300 0.356 0.000 2.562 247 Y HA 0.842 5.392 4.550 0.000 0.000 0.343 247 Y C 0.411 176.470 175.900 0.266 0.000 1.025 247 Y CA -1.715 56.532 58.100 0.244 0.000 1.082 247 Y CB 2.385 40.954 38.460 0.180 0.000 1.264 247 Y HN 0.683 nan 8.280 nan 0.000 0.478 248 G N 0.535 109.525 108.800 0.317 0.000 2.677 248 G HA2 0.282 4.242 3.960 0.000 0.000 0.291 248 G HA3 0.282 4.242 3.960 0.000 0.000 0.291 248 G C -1.704 172.870 174.900 -0.544 0.000 1.435 248 G CA -0.922 44.033 45.100 -0.242 0.000 0.826 248 G HN 0.411 nan 8.290 nan 0.000 0.491 249 N N -0.098 117.732 118.700 -1.450 0.000 3.228 249 N HA 0.173 4.913 4.740 0.000 0.000 0.289 249 N C 1.122 176.207 175.510 -0.708 0.000 1.419 249 N CA -0.455 51.965 53.050 -1.049 0.000 1.088 249 N CB 0.382 38.094 38.487 -1.292 0.000 1.357 249 N HN 0.484 nan 8.380 nan 0.000 0.504 250 R N 0.022 120.221 120.500 -0.502 0.000 2.313 250 R HA 0.025 4.365 4.340 0.000 0.000 0.199 250 R C -0.188 176.048 176.300 -0.107 0.000 0.958 250 R CA 0.657 56.620 56.100 -0.228 0.000 1.047 250 R CB 0.240 30.444 30.300 -0.159 0.000 0.955 250 R HN 0.374 nan 8.270 nan 0.000 0.481 251 D N -1.662 118.671 120.400 -0.113 0.000 2.620 251 D HA -0.015 4.625 4.640 0.000 0.000 0.260 251 D C -0.462 175.814 176.300 -0.040 0.000 1.367 251 D CA -0.516 53.452 54.000 -0.053 0.000 0.805 251 D CB -0.270 40.508 40.800 -0.037 0.000 1.096 251 D HN -0.178 nan 8.370 nan 0.000 0.488 252 N N 1.492 120.155 118.700 -0.061 0.000 2.705 252 N HA -0.189 4.551 4.740 0.000 0.000 0.255 252 N C -1.001 174.502 175.510 -0.012 0.000 1.008 252 N CA 1.097 54.126 53.050 -0.034 0.000 0.742 252 N CB -0.885 37.605 38.487 0.005 0.000 0.906 252 N HN 0.477 nan 8.380 nan 0.000 0.541 253 D N -0.283 120.105 120.400 -0.019 0.000 2.432 253 D HA 0.274 4.914 4.640 0.000 0.000 0.265 253 D C 0.994 177.342 176.300 0.080 0.000 1.160 253 D CA -0.368 53.653 54.000 0.035 0.000 0.911 253 D CB 0.499 41.327 40.800 0.047 0.000 1.052 253 D HN 0.043 nan 8.370 nan 0.000 0.508 254 T N 0.995 115.602 114.554 0.088 0.000 2.699 254 T HA -0.165 4.185 4.350 0.000 0.000 0.268 254 T C 1.856 176.661 174.700 0.175 0.000 1.036 254 T CA 1.704 63.897 62.100 0.156 0.000 1.147 254 T CB 0.088 69.032 68.868 0.127 0.000 0.862 254 T HN 0.496 nan 8.240 nan 0.000 0.446 255 A N 1.628 124.521 122.820 0.122 0.000 1.902 255 A HA -0.139 4.181 4.320 0.000 0.000 0.217 255 A C 2.213 179.965 177.584 0.279 0.000 1.181 255 A CA 1.940 54.054 52.037 0.129 0.000 0.623 255 A CB -0.742 18.268 19.000 0.017 0.000 0.818 255 A HN 0.471 nan 8.150 nan 0.000 0.443 256 N N -1.773 117.070 118.700 0.239 0.000 2.171 256 N HA -0.146 4.594 4.740 0.000 0.000 0.184 256 N C 1.565 177.203 175.510 0.212 0.000 1.021 256 N CA 1.428 54.634 53.050 0.259 0.000 0.854 256 N CB -0.416 38.202 38.487 0.218 0.000 0.994 256 N HN 0.474 nan 8.380 nan 0.000 0.426 257 Y N 1.136 121.457 120.300 0.034 0.000 2.128 257 Y HA -0.060 4.490 4.550 0.000 0.000 0.284 257 Y C 1.795 177.642 175.900 -0.089 0.000 1.154 257 Y CA 1.476 59.554 58.100 -0.037 0.000 1.149 257 Y CB -0.476 37.977 38.460 -0.013 0.000 0.976 257 Y HN 0.090 nan 8.280 nan 0.000 0.505 258 L N -0.566 120.646 121.223 -0.019 0.000 2.362 258 L HA -0.108 4.232 4.340 0.000 0.000 0.219 258 L C 2.449 179.196 176.870 -0.203 0.000 1.134 258 L CA 0.843 55.602 54.840 -0.135 0.000 0.807 258 L CB -0.797 41.274 42.059 0.020 0.000 0.927 258 L HN 0.279 nan 8.230 nan 0.000 0.447 259 A N -0.179 122.500 122.820 -0.235 0.000 2.167 259 A HA 0.009 4.330 4.320 0.000 0.000 0.214 259 A C 2.162 179.209 177.584 -0.895 0.000 1.151 259 A CA 0.453 52.165 52.037 -0.543 0.000 0.735 259 A CB -0.367 18.282 19.000 -0.585 0.000 0.802 259 A HN 0.356 nan 8.150 nan 0.000 0.467 260 L N 0.475 121.283 121.223 -0.691 0.000 2.265 260 L HA -0.186 4.154 4.340 0.000 0.000 0.215 260 L C 2.847 179.357 176.870 -0.601 0.000 1.117 260 L CA 1.400 55.785 54.840 -0.758 0.000 0.782 260 L CB -0.361 41.062 42.059 -1.060 0.000 0.914 260 L HN 0.615 nan 8.230 nan 0.000 0.441 261 S N -0.357 115.083 115.700 -0.434 0.000 2.442 261 S HA -0.133 4.337 4.470 0.000 0.000 0.236 261 S C 1.874 176.391 174.600 -0.140 0.000 1.007 261 S CA 0.663 58.748 58.200 -0.190 0.000 0.965 261 S CB -0.505 62.604 63.200 -0.151 0.000 0.773 261 S HN 0.407 nan 8.310 nan 0.000 0.504 262 L N 1.045 122.096 121.223 -0.287 0.000 2.083 262 L HA -0.096 4.244 4.340 0.000 0.000 0.209 262 L C 3.023 179.904 176.870 0.018 0.000 1.083 262 L CA 1.905 56.641 54.840 -0.174 0.000 0.752 262 L CB -0.561 41.304 42.059 -0.322 0.000 0.899 262 L HN 0.477 nan 8.230 nan 0.000 0.433 263 E N 0.264 120.496 120.200 0.054 0.000 2.072 263 E HA -0.275 4.075 4.350 0.000 0.000 0.191 263 E C 2.329 179.110 176.600 0.301 0.000 0.985 263 E CA 1.101 57.658 56.400 0.262 0.000 0.801 263 E CB -0.041 29.867 29.700 0.347 0.000 0.750 263 E HN 0.348 nan 8.360 nan 0.000 0.452 264 M N 0.776 120.574 119.600 0.331 0.000 2.149 264 M HA -0.235 4.245 4.480 0.000 0.000 0.261 264 M C 1.704 178.187 176.300 0.305 0.000 1.064 264 M CA 2.234 57.783 55.300 0.415 0.000 1.102 264 M CB -0.118 32.665 32.600 0.305 0.000 1.369 264 M HN 0.075 nan 8.290 nan 0.000 0.408 265 D N -0.249 120.277 120.400 0.211 0.000 2.084 265 D HA -0.242 4.399 4.640 0.000 0.000 0.194 265 D C 1.596 178.001 176.300 0.175 0.000 0.990 265 D CA 1.941 56.071 54.000 0.216 0.000 0.826 265 D CB -0.085 40.839 40.800 0.206 0.000 0.971 265 D HN 0.496 nan 8.370 nan 0.000 0.453 266 D N -1.527 118.994 120.400 0.201 0.000 2.144 266 D HA -0.185 4.455 4.640 0.000 0.000 0.199 266 D C 1.741 178.198 176.300 0.262 0.000 0.984 266 D CA 0.616 54.735 54.000 0.198 0.000 0.834 266 D CB -0.212 40.702 40.800 0.190 0.000 0.955 266 D HN 0.196 nan 8.370 nan 0.000 0.465 267 F N 1.142 121.155 119.950 0.105 0.000 2.095 267 F HA -0.106 4.421 4.527 0.000 0.000 0.298 267 F C 1.896 177.739 175.800 0.072 0.000 1.104 267 F CA 1.136 59.195 58.000 0.099 0.000 1.232 267 F CB -0.834 38.218 39.000 0.087 0.000 0.987 267 F HN 0.036 nan 8.300 nan 0.000 0.475 268 I N 0.185 120.738 120.570 -0.028 0.000 2.163 268 I HA -0.346 3.824 4.170 0.000 0.000 0.243 268 I C 2.635 178.652 176.117 -0.167 0.000 1.085 268 I CA 1.513 62.673 61.300 -0.233 0.000 1.347 268 I CB -0.490 37.292 38.000 -0.363 0.000 1.044 268 I HN 0.053 nan 8.210 nan 0.000 0.408 269 R N 0.209 120.638 120.500 -0.118 0.000 2.105 269 R HA -0.137 4.203 4.340 0.000 0.000 0.239 269 R C 2.473 178.809 176.300 0.061 0.000 1.135 269 R CA 1.717 57.806 56.100 -0.019 0.000 0.967 269 R CB -0.388 29.946 30.300 0.057 0.000 0.861 269 R HN 0.304 nan 8.270 nan 0.000 0.442 270 S N 0.147 115.927 115.700 0.135 0.000 2.368 270 S HA -0.073 4.398 4.470 0.000 0.000 0.224 270 S C 2.053 176.740 174.600 0.144 0.000 1.029 270 S CA 1.078 59.388 58.200 0.183 0.000 0.988 270 S CB -0.001 63.405 63.200 0.343 0.000 0.838 270 S HN 0.079 nan 8.310 nan 0.000 0.462 271 V N 1.411 121.399 119.914 0.124 0.000 2.453 271 V HA -0.075 4.045 4.120 0.000 0.000 0.247 271 V C 2.266 178.378 176.094 0.029 0.000 1.048 271 V CA 1.033 63.370 62.300 0.061 0.000 1.049 271 V CB -0.648 31.157 31.823 -0.030 0.000 0.672 271 V HN 0.313 nan 8.190 nan 0.000 0.457 272 V N 0.637 120.557 119.914 0.010 0.000 2.332 272 V HA -0.289 3.831 4.120 0.000 0.000 0.248 272 V C 2.744 178.868 176.094 0.050 0.000 1.055 272 V CA 2.120 64.435 62.300 0.024 0.000 1.038 272 V CB -1.140 30.697 31.823 0.022 0.000 0.651 272 V HN 0.564 nan 8.190 nan 0.000 0.450 273 A N -0.122 122.735 122.820 0.062 0.000 1.902 273 A HA -0.187 4.133 4.320 0.000 0.000 0.217 273 A C 2.173 179.821 177.584 0.107 0.000 1.181 273 A CA 2.005 54.087 52.037 0.075 0.000 0.623 273 A CB -0.542 18.499 19.000 0.069 0.000 0.818 273 A HN 0.527 nan 8.150 nan 0.000 0.443 274 I N -0.289 120.344 120.570 0.105 0.000 2.179 274 I HA -0.270 3.900 4.170 0.000 0.000 0.242 274 I C 2.984 179.183 176.117 0.137 0.000 1.088 274 I CA 1.012 62.403 61.300 0.152 0.000 1.357 274 I CB -0.396 37.664 38.000 0.099 0.000 1.051 274 I HN 0.351 nan 8.210 nan 0.000 0.409 275 A N 0.575 123.451 122.820 0.094 0.000 1.908 275 A HA -0.256 4.064 4.320 0.000 0.000 0.218 275 A C 1.925 179.575 177.584 0.109 0.000 1.181 275 A CA 2.255 54.354 52.037 0.104 0.000 0.627 275 A CB -0.586 18.442 19.000 0.047 0.000 0.818 275 A HN 0.367 nan 8.150 nan 0.000 0.445 276 D N -2.065 118.383 120.400 0.079 0.000 2.234 276 D HA -0.074 4.566 4.640 0.000 0.000 0.205 276 D C 1.605 177.941 176.300 0.060 0.000 0.962 276 D CA 1.140 55.171 54.000 0.052 0.000 0.855 276 D CB -0.390 40.439 40.800 0.048 0.000 0.951 276 D HN 0.608 nan 8.370 nan 0.000 0.500 277 Y N 2.006 122.292 120.300 -0.023 0.000 2.114 277 Y HA -0.219 4.332 4.550 0.000 0.000 0.284 277 Y C 2.024 177.872 175.900 -0.088 0.000 1.143 277 Y CA 1.117 59.189 58.100 -0.046 0.000 1.135 277 Y CB -0.691 37.750 38.460 -0.032 0.000 0.980 277 Y HN -0.186 nan 8.280 nan 0.000 0.499 278 V N 1.511 121.134 119.914 -0.486 0.000 2.515 278 V HA -0.254 3.866 4.120 0.000 0.000 0.250 278 V C 2.512 178.207 176.094 -0.665 0.000 1.058 278 V CA 2.102 64.001 62.300 -0.668 0.000 1.064 278 V CB -0.808 30.785 31.823 -0.384 0.000 0.675 278 V HN 0.385 nan 8.190 nan 0.000 0.461 279 K N 0.639 120.711 120.400 -0.547 0.000 2.032 279 K HA -0.235 4.085 4.320 0.000 0.000 0.209 279 K C 2.187 178.552 176.600 -0.391 0.000 1.048 279 K CA 1.833 57.750 56.287 -0.617 0.000 0.927 279 K CB -0.340 32.044 32.500 -0.194 0.000 0.712 279 K HN 0.435 nan 8.250 nan 0.000 0.441 280 A N 1.397 124.078 122.820 -0.231 0.000 1.898 280 A HA -0.180 4.140 4.320 0.000 0.000 0.216 280 A C 2.045 179.529 177.584 -0.166 0.000 1.181 280 A CA 1.704 53.657 52.037 -0.140 0.000 0.620 280 A CB -0.476 18.501 19.000 -0.038 0.000 0.819 280 A HN 0.399 nan 8.150 nan 0.000 0.442 281 K N -0.317 119.941 120.400 -0.236 0.000 2.063 281 K HA -0.161 4.159 4.320 0.000 0.000 0.208 281 K C 1.380 177.839 176.600 -0.236 0.000 1.048 281 K CA 1.473 57.626 56.287 -0.224 0.000 0.928 281 K CB -0.046 32.238 32.500 -0.360 0.000 0.713 281 K HN 0.216 nan 8.250 nan 0.000 0.442 282 K N 0.554 120.755 120.400 -0.332 0.000 2.418 282 K HA 0.022 4.342 4.320 0.000 0.000 0.195 282 K C 0.103 176.568 176.600 -0.225 0.000 1.035 282 K CA 0.288 56.394 56.287 -0.302 0.000 1.003 282 K CB 0.120 32.355 32.500 -0.442 0.000 0.793 282 K HN 0.221 nan 8.250 nan 0.000 0.494 283 R N 0.882 121.260 120.500 -0.203 0.000 3.525 283 R HA -0.128 4.212 4.340 0.000 0.000 0.276 283 R C -0.075 176.143 176.300 -0.137 0.000 1.116 283 R CA 0.556 56.572 56.100 -0.140 0.000 0.745 283 R CB -2.451 27.791 30.300 -0.098 0.000 1.185 283 R HN 0.063 nan 8.270 nan 0.000 0.454 284 S N -0.034 115.552 115.700 -0.191 0.000 2.586 284 S HA 0.272 4.742 4.470 0.000 0.000 0.274 284 S C 1.204 175.765 174.600 -0.065 0.000 1.281 284 S CA -0.773 57.351 58.200 -0.126 0.000 1.035 284 S CB 0.998 64.107 63.200 -0.151 0.000 0.962 284 S HN 0.209 nan 8.310 nan 0.000 0.512 285 K N 2.082 122.467 120.400 -0.026 0.000 2.393 285 K HA 0.108 4.428 4.320 0.000 0.000 0.193 285 K C 0.413 177.019 176.600 0.009 0.000 1.026 285 K CA 0.146 56.425 56.287 -0.012 0.000 1.064 285 K CB -0.012 32.481 32.500 -0.012 0.000 0.833 285 K HN 0.486 nan 8.250 nan 0.000 0.521 286 K N 1.823 122.249 120.400 0.043 0.000 2.205 286 K HA 0.099 4.419 4.320 0.000 0.000 0.279 286 K C -0.768 175.867 176.600 0.058 0.000 1.027 286 K CA 0.049 56.358 56.287 0.037 0.000 0.932 286 K CB 0.877 33.393 32.500 0.026 0.000 1.032 286 K HN -0.229 nan 8.250 nan 0.000 0.466 287 T N 5.021 119.544 114.554 -0.052 0.000 2.799 287 T HA 0.322 4.672 4.350 0.000 0.000 0.286 287 T C 0.000 174.496 174.700 -0.340 0.000 0.973 287 T CA -0.617 61.389 62.100 -0.157 0.000 1.035 287 T CB 0.517 69.245 68.868 -0.232 0.000 0.932 287 T HN 0.383 nan 8.240 nan 0.000 0.469 288 I N 4.199 124.565 120.570 -0.340 0.000 2.365 288 I HA 0.280 4.450 4.170 0.000 0.000 0.291 288 I C 0.663 176.557 176.117 -0.372 0.000 1.004 288 I CA -0.472 60.590 61.300 -0.398 0.000 1.311 288 I CB 0.902 38.651 38.000 -0.419 0.000 1.401 288 I HN 0.597 nan 8.210 nan 0.000 0.491 289 H N 5.352 124.350 119.070 -0.120 0.000 2.649 289 H HA 0.529 5.085 4.556 0.000 0.000 0.337 289 H C -0.744 174.678 175.328 0.156 0.000 1.282 289 H CA -0.780 55.297 56.048 0.048 0.000 1.333 289 H CB 1.882 31.718 29.762 0.123 0.000 1.787 289 H HN 0.207 nan 8.280 nan 0.000 0.632 290 L N 0.222 121.632 121.223 0.311 0.000 2.325 290 L HA 0.232 4.572 4.340 0.000 0.000 0.278 290 L C 0.385 177.332 176.870 0.127 0.000 1.023 290 L CA -0.134 54.794 54.840 0.147 0.000 0.811 290 L CB 1.733 43.809 42.059 0.028 0.000 1.249 290 L HN 0.404 nan 8.230 nan 0.000 0.431 291 S N 3.037 118.763 115.700 0.042 0.000 2.520 291 S HA 0.412 4.882 4.470 0.000 0.000 0.324 291 S C -0.474 174.132 174.600 0.010 0.000 1.069 291 S CA -0.441 57.746 58.200 -0.021 0.000 1.121 291 S CB -0.120 63.027 63.200 -0.089 0.000 0.971 291 S HN 0.428 nan 8.310 nan 0.000 0.463 292 F N 4.998 124.928 119.950 -0.032 0.000 2.626 292 F HA 0.197 4.724 4.527 0.000 0.000 0.353 292 F C 1.004 176.885 175.800 0.135 0.000 1.230 292 F CA -0.581 57.421 58.000 0.004 0.000 1.298 292 F CB 0.269 39.232 39.000 -0.062 0.000 1.670 292 F HN 0.693 nan 8.300 nan 0.000 0.633 293 D N 0.305 120.882 120.400 0.296 0.000 2.339 293 D HA -0.018 4.622 4.640 0.000 0.000 0.217 293 D C -0.309 176.073 176.300 0.136 0.000 1.050 293 D CA 0.270 54.381 54.000 0.185 0.000 0.856 293 D CB -0.008 40.814 40.800 0.036 0.000 0.922 293 D HN 0.418 nan 8.370 nan 0.000 0.518 294 E N 0.515 120.908 120.200 0.322 0.000 2.274 294 E HA 0.380 4.730 4.350 0.000 0.000 0.269 294 E C -1.050 175.661 176.600 0.186 0.000 0.891 294 E CA -0.917 55.543 56.400 0.100 0.000 0.784 294 E CB 1.834 31.436 29.700 -0.163 0.000 1.225 294 E HN 0.299 nan 8.360 nan 0.000 0.412 295 W N 2.883 124.129 121.300 -0.091 0.000 3.372 295 W HA 0.700 5.360 4.660 0.000 0.000 0.315 295 W C -1.410 175.029 176.519 -0.133 0.000 1.223 295 W CA -0.590 56.624 57.345 -0.218 0.000 1.202 295 W CB 1.275 30.534 29.460 -0.336 0.000 1.367 295 W HN 0.492 nan 8.180 nan 0.000 0.531 296 N N 0.190 118.932 118.700 0.071 0.000 3.836 296 N HA 0.195 4.935 4.740 0.000 0.000 0.229 296 N C -1.997 173.720 175.510 0.345 0.000 1.375 296 N CA -0.514 52.590 53.050 0.090 0.000 0.838 296 N CB 1.979 40.464 38.487 -0.005 0.000 1.447 296 N HN 0.258 nan 8.380 nan 0.000 0.458 297 V N 1.646 121.743 119.914 0.304 0.000 2.555 297 V HA 0.344 4.464 4.120 0.000 0.000 0.286 297 V C -0.539 175.948 176.094 0.655 0.000 1.044 297 V CA 0.223 62.822 62.300 0.498 0.000 1.026 297 V CB 0.469 32.585 31.823 0.488 0.000 0.981 297 V HN 0.600 nan 8.190 nan 0.000 0.480 298 W N 8.942 130.465 121.300 0.373 0.000 2.957 298 W HA 0.540 5.201 4.660 0.000 0.000 0.327 298 W C -0.774 175.853 176.519 0.179 0.000 1.039 298 W CA -1.571 55.876 57.345 0.169 0.000 1.257 298 W CB 1.192 30.595 29.460 -0.096 0.000 1.238 298 W HN 0.691 nan 8.180 nan 0.000 0.406 299 Y N 2.000 122.350 120.300 0.083 0.000 2.537 299 Y HA 0.177 4.728 4.550 0.000 0.000 0.302 299 Y C 1.572 177.410 175.900 -0.104 0.000 0.959 299 Y CA 0.553 58.563 58.100 -0.149 0.000 0.971 299 Y CB -0.333 38.008 38.460 -0.198 0.000 1.416 299 Y HN 0.217 nan 8.280 nan 0.000 0.585 300 H N 1.668 120.386 119.070 -0.586 0.000 2.387 300 H HA -0.048 4.508 4.556 0.000 0.000 0.299 300 H C 1.842 177.026 175.328 -0.240 0.000 1.099 300 H CA 1.876 57.573 56.048 -0.586 0.000 1.315 300 H CB -0.244 29.181 29.762 -0.561 0.000 1.380 300 H HN 0.546 nan 8.280 nan 0.000 0.513 301 S N 0.427 116.114 115.700 -0.021 0.000 2.605 301 S HA 0.018 4.489 4.470 0.000 0.000 0.217 301 S C 1.435 176.054 174.600 0.032 0.000 0.958 301 S CA -0.248 57.949 58.200 -0.005 0.000 0.919 301 S CB 0.115 63.296 63.200 -0.032 0.000 0.780 301 S HN 0.194 nan 8.310 nan 0.000 0.507 302 N N 2.704 121.424 118.700 0.033 0.000 2.120 302 N HA -0.066 4.674 4.740 0.000 0.000 0.188 302 N C 1.659 177.170 175.510 0.002 0.000 1.024 302 N CA 1.408 54.470 53.050 0.020 0.000 0.852 302 N CB -0.302 38.163 38.487 -0.037 0.000 1.003 302 N HN 0.450 nan 8.380 nan 0.000 0.424 303 E N 0.784 120.981 120.200 -0.006 0.000 2.072 303 E HA 0.018 4.368 4.350 0.000 0.000 0.190 303 E C 1.916 178.509 176.600 -0.012 0.000 0.982 303 E CA 0.688 57.082 56.400 -0.010 0.000 0.803 303 E CB -0.341 29.353 29.700 -0.010 0.000 0.755 303 E HN 0.311 nan 8.360 nan 0.000 0.453 304 A N 1.798 124.609 122.820 -0.015 0.000 1.908 304 A HA -0.205 4.115 4.320 0.000 0.000 0.218 304 A C 1.762 179.335 177.584 -0.018 0.000 1.181 304 A CA 1.857 53.882 52.037 -0.021 0.000 0.627 304 A CB -0.428 18.554 19.000 -0.030 0.000 0.818 304 A HN 0.066 nan 8.150 nan 0.000 0.445 305 D N -0.235 120.161 120.400 -0.008 0.000 2.218 305 D HA -0.095 4.545 4.640 0.000 0.000 0.204 305 D C 1.760 178.058 176.300 -0.003 0.000 0.976 305 D CA 1.111 55.110 54.000 -0.000 0.000 0.853 305 D CB -0.243 40.578 40.800 0.033 0.000 0.939 305 D HN 0.520 nan 8.370 nan 0.000 0.481 306 K N 0.012 120.408 120.400 -0.007 0.000 2.280 306 K HA 0.005 4.325 4.320 0.000 0.000 0.202 306 K C 1.749 178.335 176.600 -0.022 0.000 1.047 306 K CA 0.445 56.722 56.287 -0.015 0.000 0.942 306 K CB 0.103 32.593 32.500 -0.017 0.000 0.739 306 K HN 0.212 nan 8.250 nan 0.000 0.457 307 L N 0.903 122.113 121.223 -0.021 0.000 2.558 307 L HA 0.082 4.422 4.340 0.000 0.000 0.225 307 L C 0.426 177.279 176.870 -0.028 0.000 1.128 307 L CA -0.218 54.608 54.840 -0.023 0.000 0.868 307 L CB 0.009 42.056 42.059 -0.020 0.000 1.006 307 L HN 0.071 nan 8.230 nan 0.000 0.454 308 I N 1.332 121.883 120.570 -0.032 0.000 2.471 308 I HA 0.046 4.216 4.170 0.000 0.000 0.286 308 I C 0.779 176.861 176.117 -0.058 0.000 1.079 308 I CA 0.093 61.370 61.300 -0.038 0.000 1.398 308 I CB 0.442 38.420 38.000 -0.035 0.000 1.403 308 I HN 0.089 nan 8.210 nan 0.000 0.530 309 E N 8.049 128.216 120.200 -0.054 0.000 2.366 309 E HA 0.271 4.621 4.350 0.000 0.000 0.266 309 E C -2.031 174.489 176.600 -0.134 0.000 1.051 309 E CA -1.466 54.890 56.400 -0.074 0.000 0.884 309 E CB 0.369 30.050 29.700 -0.032 0.000 1.006 309 E HN 0.352 nan 8.360 nan 0.000 0.417 310 P HA 0.014 nan 4.420 nan 0.000 0.274 310 P C -0.566 176.523 177.300 -0.351 0.000 1.237 310 P CA -0.207 62.544 63.100 -0.580 0.000 0.793 310 P CB 0.325 31.375 31.700 -1.082 0.000 0.977 311 W N -1.928 119.402 121.300 0.050 0.000 3.038 311 W HA -0.195 4.465 4.660 0.000 0.000 0.317 311 W C 0.517 177.056 176.519 0.034 0.000 1.226 311 W CA 0.114 57.486 57.345 0.044 0.000 0.612 311 W CB -2.751 26.729 29.460 0.034 0.000 2.296 311 W HN 0.488 nan 8.180 nan 0.000 1.251 312 T N -2.342 112.314 114.554 0.170 0.000 2.881 312 T HA 0.692 5.042 4.350 0.000 0.000 0.278 312 T C 0.073 174.837 174.700 0.107 0.000 0.982 312 T CA -0.753 61.414 62.100 0.112 0.000 0.989 312 T CB 2.269 71.169 68.868 0.053 0.000 1.058 312 T HN 0.005 nan 8.240 nan 0.000 0.529 313 V N 1.913 121.862 119.914 0.060 0.000 2.407 313 V HA 0.570 4.690 4.120 0.000 0.000 0.278 313 V C 0.924 177.025 176.094 0.011 0.000 1.037 313 V CA 0.042 62.355 62.300 0.022 0.000 0.900 313 V CB -0.137 31.666 31.823 -0.034 0.000 0.983 313 V HN 1.577 nan 8.190 nan 0.000 0.459 314 A N 5.856 128.695 122.820 0.032 0.000 2.578 314 A HA -0.090 4.230 4.320 0.000 0.000 0.298 314 A C -1.518 176.065 177.584 -0.002 0.000 1.472 314 A CA 0.087 52.148 52.037 0.038 0.000 0.734 314 A CB -1.743 17.298 19.000 0.069 0.000 1.091 314 A HN 0.650 nan 8.150 nan 0.000 0.426 315 P HA 0.276 nan 4.420 nan 0.000 0.272 315 P C -2.619 174.639 177.300 -0.070 0.000 1.223 315 P CA -1.337 61.745 63.100 -0.030 0.000 0.784 315 P CB 0.043 31.730 31.700 -0.021 0.000 0.923 316 P HA 0.208 nan 4.420 nan 0.000 0.220 316 P C -0.236 176.987 177.300 -0.128 0.000 1.806 316 P CA 0.078 63.118 63.100 -0.101 0.000 0.976 316 P CB -0.193 31.463 31.700 -0.073 0.000 1.952 317 L N 1.701 122.820 121.223 -0.173 0.000 2.375 317 L HA 0.222 4.562 4.340 0.000 0.000 0.271 317 L C 1.190 177.880 176.870 -0.300 0.000 1.107 317 L CA -0.851 53.865 54.840 -0.208 0.000 0.806 317 L CB 0.286 42.196 42.059 -0.250 0.000 1.146 317 L HN 0.003 nan 8.230 nan 0.000 0.447 318 L N 1.361 122.423 121.223 -0.269 0.000 4.040 318 L HA -0.216 4.124 4.340 0.000 0.000 0.410 318 L C 0.360 177.023 176.870 -0.345 0.000 1.187 318 L CA 0.804 55.420 54.840 -0.373 0.000 0.956 318 L CB -1.577 40.060 42.059 -0.702 0.000 2.022 318 L HN 0.646 nan 8.230 nan 0.000 0.897 319 E N 0.251 120.307 120.200 -0.240 0.000 2.261 319 E HA 0.117 4.467 4.350 0.000 0.000 0.308 319 E C 0.168 176.632 176.600 -0.227 0.000 1.400 319 E CA -0.459 55.803 56.400 -0.230 0.000 1.542 319 E CB -0.077 29.518 29.700 -0.174 0.000 1.369 319 E HN 0.325 nan 8.360 nan 0.000 0.493 320 D N 1.231 121.452 120.400 -0.298 0.000 2.488 320 D HA -0.000 4.640 4.640 0.000 0.000 0.238 320 D C -0.155 175.828 176.300 -0.527 0.000 1.138 320 D CA 0.390 54.153 54.000 -0.395 0.000 0.873 320 D CB 0.680 41.125 40.800 -0.591 0.000 1.183 320 D HN 0.179 nan 8.370 nan 0.000 0.458 321 I N 3.793 124.120 120.570 -0.405 0.000 2.328 321 I HA 0.146 4.317 4.170 0.000 0.000 0.287 321 I C -0.277 175.622 176.117 -0.364 0.000 1.012 321 I CA -0.645 60.482 61.300 -0.288 0.000 1.195 321 I CB -0.227 37.706 38.000 -0.113 0.000 1.350 321 I HN 0.246 nan 8.210 nan 0.000 0.464 322 Y N 5.506 125.843 120.300 0.063 0.000 2.301 322 Y HA 0.237 4.787 4.550 0.000 0.000 0.328 322 Y C 0.950 176.903 175.900 0.088 0.000 1.242 322 Y CA -0.298 57.871 58.100 0.116 0.000 1.323 322 Y CB 0.746 39.297 38.460 0.152 0.000 1.266 322 Y HN 0.631 nan 8.280 nan 0.000 0.527 323 N N 0.146 119.029 118.700 0.304 0.000 2.813 323 N HA 0.173 4.913 4.740 0.000 0.000 0.320 323 N C 0.223 175.916 175.510 0.305 0.000 1.315 323 N CA -0.684 52.504 53.050 0.230 0.000 0.871 323 N CB -0.033 38.538 38.487 0.140 0.000 1.241 323 N HN 0.456 nan 8.380 nan 0.000 0.602 324 F N 0.472 120.507 119.950 0.142 0.000 2.146 324 F HA 0.012 4.539 4.527 0.000 0.000 0.298 324 F C 2.023 177.942 175.800 0.199 0.000 1.096 324 F CA 1.837 59.931 58.000 0.157 0.000 1.275 324 F CB -0.434 38.639 39.000 0.122 0.000 1.008 324 F HN 0.788 nan 8.300 nan 0.000 0.480 325 E N -0.645 119.541 120.200 -0.023 0.000 2.153 325 E HA -0.225 4.125 4.350 0.000 0.000 0.194 325 E C 1.539 178.207 176.600 0.113 0.000 0.988 325 E CA 1.502 57.877 56.400 -0.042 0.000 0.811 325 E CB -0.718 29.101 29.700 0.198 0.000 0.746 325 E HN 0.344 nan 8.360 nan 0.000 0.466 326 D N 1.593 122.162 120.400 0.281 0.000 2.117 326 D HA -0.136 4.504 4.640 0.000 0.000 0.197 326 D C 2.072 178.408 176.300 0.060 0.000 0.987 326 D CA 1.715 55.904 54.000 0.316 0.000 0.829 326 D CB -0.363 40.725 40.800 0.481 0.000 0.961 326 D HN 0.369 nan 8.370 nan 0.000 0.460 327 A N 0.869 123.691 122.820 0.005 0.000 1.908 327 A HA -0.145 4.176 4.320 0.000 0.000 0.218 327 A C 2.426 179.895 177.584 -0.191 0.000 1.181 327 A CA 0.980 52.967 52.037 -0.084 0.000 0.627 327 A CB -0.811 18.213 19.000 0.040 0.000 0.818 327 A HN 0.209 nan 8.150 nan 0.000 0.445 328 L N -1.216 119.851 121.223 -0.260 0.000 2.046 328 L HA -0.182 4.158 4.340 0.000 0.000 0.208 328 L C 2.573 179.372 176.870 -0.119 0.000 1.077 328 L CA 1.228 55.962 54.840 -0.175 0.000 0.747 328 L CB -0.580 41.344 42.059 -0.225 0.000 0.896 328 L HN 0.458 nan 8.230 nan 0.000 0.432 329 L N -0.460 120.666 121.223 -0.163 0.000 2.046 329 L HA -0.141 4.199 4.340 0.000 0.000 0.208 329 L C 2.407 179.216 176.870 -0.103 0.000 1.077 329 L CA 1.558 56.275 54.840 -0.205 0.000 0.747 329 L CB -0.431 41.376 42.059 -0.421 0.000 0.896 329 L HN -0.092 nan 8.230 nan 0.000 0.432 330 V N 0.261 120.139 119.914 -0.060 0.000 2.324 330 V HA -0.277 3.843 4.120 0.000 0.000 0.250 330 V C 2.617 178.656 176.094 -0.092 0.000 1.060 330 V CA 1.863 64.181 62.300 0.030 0.000 1.042 330 V CB -1.646 30.186 31.823 0.014 0.000 0.650 330 V HN 0.657 nan 8.190 nan 0.000 0.450 331 G N -1.265 107.382 108.800 -0.255 0.000 2.446 331 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 331 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 331 G C 1.738 176.662 174.900 0.039 0.000 1.168 331 G CA 1.344 46.236 45.100 -0.347 0.000 0.771 331 G HN 0.547 nan 8.290 nan 0.000 0.551 332 C N 0.502 119.816 119.300 0.024 0.000 2.425 332 C HA 0.020 4.480 4.460 0.000 0.000 0.277 332 C C 3.032 177.975 174.990 -0.078 0.000 1.280 332 C CA 1.120 60.142 59.018 0.007 0.000 1.744 332 C CB -0.890 26.820 27.740 -0.049 0.000 1.989 332 C HN 0.470 nan 8.230 nan 0.000 0.491 333 M N 0.119 119.634 119.600 -0.141 0.000 2.117 333 M HA -0.124 4.356 4.480 0.000 0.000 0.262 333 M C 2.116 178.142 176.300 -0.456 0.000 1.065 333 M CA 1.711 56.828 55.300 -0.304 0.000 1.114 333 M CB -0.484 31.908 32.600 -0.347 0.000 1.361 333 M HN 0.348 nan 8.290 nan 0.000 0.408 334 L N 0.133 121.148 121.223 -0.348 0.000 2.012 334 L HA -0.225 4.115 4.340 0.000 0.000 0.210 334 L C 2.369 179.132 176.870 -0.178 0.000 1.073 334 L CA 1.374 56.051 54.840 -0.272 0.000 0.748 334 L CB -0.572 41.426 42.059 -0.101 0.000 0.891 334 L HN 0.273 nan 8.230 nan 0.000 0.431 335 I N -0.767 119.764 120.570 -0.065 0.000 2.264 335 I HA -0.291 3.879 4.170 0.000 0.000 0.248 335 I C 2.435 178.502 176.117 -0.083 0.000 1.111 335 I CA 1.453 62.734 61.300 -0.032 0.000 1.382 335 I CB -0.486 37.557 38.000 0.071 0.000 1.060 335 I HN 0.290 nan 8.210 nan 0.000 0.418 336 T N 1.229 115.718 114.554 -0.108 0.000 2.777 336 T HA -0.106 4.245 4.350 0.000 0.000 0.266 336 T C 1.933 176.590 174.700 -0.071 0.000 1.040 336 T CA 1.175 63.227 62.100 -0.081 0.000 1.141 336 T CB -0.278 68.549 68.868 -0.068 0.000 0.868 336 T HN 0.238 nan 8.240 nan 0.000 0.444 337 L N 0.306 121.407 121.223 -0.202 0.000 2.017 337 L HA -0.105 4.235 4.340 0.000 0.000 0.208 337 L C 2.718 179.516 176.870 -0.120 0.000 1.073 337 L CA 1.431 56.153 54.840 -0.197 0.000 0.745 337 L CB -0.594 41.237 42.059 -0.380 0.000 0.894 337 L HN 0.289 nan 8.230 nan 0.000 0.432 338 M N 0.143 119.662 119.600 -0.135 0.000 2.159 338 M HA -0.219 4.262 4.480 0.000 0.000 0.263 338 M C 2.236 178.493 176.300 -0.073 0.000 1.063 338 M CA 1.824 57.072 55.300 -0.087 0.000 1.110 338 M CB -0.432 32.133 32.600 -0.057 0.000 1.374 338 M HN 0.247 nan 8.290 nan 0.000 0.411 339 K N -0.819 119.505 120.400 -0.125 0.000 2.442 339 K HA -0.126 4.194 4.320 0.000 0.000 0.198 339 K C 0.704 177.086 176.600 -0.365 0.000 1.042 339 K CA 1.170 57.323 56.287 -0.223 0.000 0.958 339 K CB -0.180 32.151 32.500 -0.282 0.000 0.766 339 K HN 0.438 nan 8.250 nan 0.000 0.474 340 H N -0.042 119.027 119.070 -0.002 0.000 2.469 340 H HA 0.322 4.879 4.556 0.000 0.000 0.286 340 H C 1.184 176.521 175.328 0.013 0.000 1.106 340 H CA 0.263 56.324 56.048 0.021 0.000 1.055 340 H CB 0.913 30.689 29.762 0.024 0.000 1.618 340 H HN 0.359 nan 8.280 nan 0.000 0.559 341 A N 1.232 124.081 122.820 0.048 0.000 2.076 341 A HA -0.206 4.114 4.320 0.000 0.000 0.220 341 A C 2.093 179.701 177.584 0.041 0.000 1.160 341 A CA 1.693 53.742 52.037 0.020 0.000 0.653 341 A CB -0.118 18.883 19.000 0.002 0.000 0.801 341 A HN 0.446 nan 8.150 nan 0.000 0.455 342 D N -0.992 119.461 120.400 0.087 0.000 2.178 342 D HA -0.158 4.482 4.640 0.000 0.000 0.201 342 D C 1.593 177.990 176.300 0.162 0.000 0.980 342 D CA 1.086 55.152 54.000 0.111 0.000 0.842 342 D CB -0.241 40.637 40.800 0.131 0.000 0.948 342 D HN 0.376 nan 8.370 nan 0.000 0.472 343 R N -0.392 120.224 120.500 0.193 0.000 2.513 343 R HA 0.260 4.601 4.340 0.000 0.000 0.245 343 R C -0.083 176.349 176.300 0.219 0.000 0.908 343 R CA -0.074 56.211 56.100 0.308 0.000 1.023 343 R CB 1.001 31.450 30.300 0.247 0.000 1.338 343 R HN 0.075 nan 8.270 nan 0.000 0.575 344 V N 3.683 123.672 119.914 0.126 0.000 2.348 344 V HA 0.222 4.342 4.120 0.000 0.000 0.270 344 V C 0.817 176.917 176.094 0.010 0.000 1.037 344 V CA -0.093 62.257 62.300 0.082 0.000 0.872 344 V CB 1.566 33.438 31.823 0.081 0.000 1.002 344 V HN -0.027 nan 8.190 nan 0.000 0.464 345 K N 4.206 124.610 120.400 0.007 0.000 2.367 345 K HA 0.451 4.771 4.320 0.000 0.000 0.195 345 K C 0.072 176.600 176.600 -0.120 0.000 1.060 345 K CA 0.514 56.767 56.287 -0.058 0.000 1.022 345 K CB 1.070 33.575 32.500 0.007 0.000 0.894 345 K HN 0.510 nan 8.250 nan 0.000 0.540 346 I N 0.351 120.843 120.570 -0.129 0.000 2.686 346 I HA 0.474 4.644 4.170 0.000 0.000 0.295 346 I C -1.120 174.989 176.117 -0.014 0.000 1.114 346 I CA -1.106 60.115 61.300 -0.130 0.000 1.038 346 I CB 2.382 40.231 38.000 -0.252 0.000 1.238 346 I HN -0.166 nan 8.210 nan 0.000 0.420 347 A N 3.888 126.738 122.820 0.051 0.000 2.574 347 A HA 0.824 5.144 4.320 0.000 0.000 0.297 347 A C -1.649 176.117 177.584 0.302 0.000 1.062 347 A CA -0.457 51.710 52.037 0.217 0.000 0.686 347 A CB 1.740 20.835 19.000 0.160 0.000 1.285 347 A HN 0.729 nan 8.150 nan 0.000 0.403 348 C N 1.753 121.276 119.300 0.371 0.000 2.442 348 C HA 0.530 4.991 4.460 0.000 0.000 0.335 348 C C -0.182 174.726 174.990 -0.136 0.000 1.134 348 C CA -0.524 58.596 59.018 0.170 0.000 1.344 348 C CB 0.250 28.042 27.740 0.085 0.000 1.956 348 C HN 0.923 nan 8.230 nan 0.000 0.438 349 L N 3.779 124.752 121.223 -0.416 0.000 2.534 349 L HA 0.446 4.786 4.340 0.000 0.000 0.271 349 L C 0.517 177.068 176.870 -0.531 0.000 1.178 349 L CA 0.629 54.822 54.840 -1.079 0.000 0.907 349 L CB 0.285 41.628 42.059 -1.193 0.000 1.164 349 L HN 0.818 nan 8.230 nan 0.000 0.482 350 A N 6.533 129.106 122.820 -0.411 0.000 2.280 350 A HA 0.638 4.958 4.320 0.000 0.000 0.320 350 A C -0.253 177.205 177.584 -0.210 0.000 1.366 350 A CA -0.483 51.516 52.037 -0.063 0.000 0.938 350 A CB 0.281 19.431 19.000 0.250 0.000 1.157 350 A HN 0.845 nan 8.150 nan 0.000 0.536 351 Q N 0.962 120.566 119.800 -0.327 0.000 2.892 351 Q HA 0.409 4.749 4.340 0.000 0.000 0.307 351 Q C 0.148 175.932 176.000 -0.360 0.000 1.039 351 Q CA -1.001 54.572 55.803 -0.383 0.000 0.792 351 Q CB 1.223 29.611 28.738 -0.583 0.000 1.504 351 Q HN 0.555 nan 8.270 nan 0.000 0.487 352 L N 0.075 121.108 121.223 -0.317 0.000 2.249 352 L HA 0.199 4.539 4.340 0.000 0.000 0.207 352 L C -0.206 176.520 176.870 -0.241 0.000 1.090 352 L CA 1.158 55.847 54.840 -0.251 0.000 0.802 352 L CB 1.055 43.041 42.059 -0.121 0.000 0.947 352 L HN 0.343 nan 8.230 nan 0.000 0.453 353 V N 0.871 120.615 119.914 -0.284 0.000 2.569 353 V HA 0.402 4.522 4.120 0.000 0.000 0.301 353 V C 0.226 176.125 176.094 -0.325 0.000 1.044 353 V CA -0.704 61.427 62.300 -0.281 0.000 0.874 353 V CB 1.476 33.137 31.823 -0.270 0.000 1.002 353 V HN 0.324 nan 8.190 nan 0.000 0.424 354 N N 2.028 120.538 118.700 -0.317 0.000 1.922 354 N HA -0.187 4.554 4.740 0.000 0.000 0.219 354 N C 0.357 175.668 175.510 -0.333 0.000 0.931 354 N CA 1.953 54.815 53.050 -0.314 0.000 3.603 354 N CB -0.687 37.631 38.487 -0.283 0.000 0.737 354 N HN 0.535 nan 8.380 nan 0.000 0.353 355 V N 4.096 123.777 119.914 -0.388 0.000 2.389 355 V HA 0.253 4.373 4.120 0.000 0.000 0.264 355 V C 1.165 176.995 176.094 -0.440 0.000 1.049 355 V CA 0.096 62.113 62.300 -0.471 0.000 0.932 355 V CB -0.257 31.220 31.823 -0.578 0.000 1.011 355 V HN 0.396 nan 8.190 nan 0.000 0.475 356 I N 2.949 123.277 120.570 -0.402 0.000 3.775 356 I HA -0.216 3.954 4.170 0.000 0.000 0.126 356 I C 0.173 176.246 176.117 -0.074 0.000 1.037 356 I CA 0.752 61.925 61.300 -0.210 0.000 2.738 356 I CB -1.282 36.491 38.000 -0.378 0.000 1.374 356 I HN 0.602 nan 8.210 nan 0.000 0.342 357 A N 5.088 127.900 122.820 -0.013 0.000 2.401 357 A HA 0.915 5.236 4.320 0.000 0.000 0.310 357 A C -1.674 175.847 177.584 -0.106 0.000 1.075 357 A CA -1.330 50.612 52.037 -0.158 0.000 0.746 357 A CB 1.540 20.385 19.000 -0.258 0.000 1.277 357 A HN 0.325 nan 8.150 nan 0.000 0.425 358 P HA 0.097 nan 4.420 nan 0.000 0.233 358 P C -0.078 177.157 177.300 -0.108 0.000 1.167 358 P CA 0.934 63.946 63.100 -0.148 0.000 0.770 358 P CB 0.133 31.694 31.700 -0.231 0.000 0.837 359 I N 0.340 120.787 120.570 -0.205 0.000 2.466 359 I HA 0.336 4.507 4.170 0.000 0.000 0.289 359 I C 0.096 175.940 176.117 -0.454 0.000 1.026 359 I CA -0.787 60.338 61.300 -0.291 0.000 1.078 359 I CB 1.842 39.754 38.000 -0.147 0.000 1.249 359 I HN -0.267 nan 8.210 nan 0.000 0.429 360 M N 4.642 123.789 119.600 -0.755 0.000 2.535 360 M HA 0.523 5.004 4.480 0.000 0.000 0.314 360 M C -0.211 175.754 176.300 -0.558 0.000 1.153 360 M CA -0.588 54.240 55.300 -0.785 0.000 0.924 360 M CB 2.037 33.863 32.600 -1.289 0.000 1.710 360 M HN 0.649 nan 8.290 nan 0.000 0.451 361 T N -0.968 113.419 114.554 -0.277 0.000 2.916 361 T HA 0.750 5.100 4.350 0.000 0.000 0.292 361 T C -0.671 174.028 174.700 -0.003 0.000 1.055 361 T CA -0.826 61.208 62.100 -0.111 0.000 1.009 361 T CB 2.395 71.175 68.868 -0.146 0.000 1.118 361 T HN 0.609 nan 8.240 nan 0.000 0.497 362 E N 0.736 120.970 120.200 0.057 0.000 2.212 362 E HA 0.336 4.686 4.350 0.000 0.000 0.268 362 E C -0.740 175.894 176.600 0.056 0.000 0.902 362 E CA -1.063 55.379 56.400 0.070 0.000 0.779 362 E CB 2.271 32.036 29.700 0.110 0.000 1.172 362 E HN 0.636 nan 8.360 nan 0.000 0.409 363 K N 2.404 122.831 120.400 0.045 0.000 2.447 363 K HA -0.077 4.243 4.320 0.000 0.000 0.281 363 K C 0.180 176.847 176.600 0.111 0.000 1.031 363 K CA 0.275 56.598 56.287 0.061 0.000 1.019 363 K CB 0.124 32.643 32.500 0.032 0.000 0.918 363 K HN 0.511 nan 8.250 nan 0.000 0.476 364 N N 1.120 119.951 118.700 0.217 0.000 2.732 364 N HA -0.174 4.566 4.740 0.000 0.000 0.250 364 N C -0.189 175.417 175.510 0.161 0.000 1.097 364 N CA 1.366 54.519 53.050 0.172 0.000 0.812 364 N CB -0.722 37.779 38.487 0.023 0.000 1.148 364 N HN 0.831 nan 8.380 nan 0.000 0.572 365 G N -0.661 108.316 108.800 0.295 0.000 3.222 365 G HA2 0.687 4.648 3.960 0.000 0.000 0.263 365 G HA3 0.687 4.648 3.960 0.000 0.000 0.263 365 G C -2.947 172.094 174.900 0.236 0.000 1.312 365 G CA -0.550 44.673 45.100 0.204 0.000 0.934 365 G HN 0.006 nan 8.290 nan 0.000 0.577 366 P HA 0.479 nan 4.420 nan 0.000 0.276 366 P C -0.804 176.592 177.300 0.160 0.000 1.252 366 P CA -0.021 63.173 63.100 0.156 0.000 0.802 366 P CB 1.600 33.384 31.700 0.140 0.000 1.035 367 A N 2.102 124.993 122.820 0.118 0.000 2.337 367 A HA 0.801 5.122 4.320 0.000 0.000 0.329 367 A C -0.799 176.874 177.584 0.147 0.000 1.146 367 A CA -0.554 51.514 52.037 0.052 0.000 0.800 367 A CB 0.904 19.877 19.000 -0.045 0.000 1.220 367 A HN 0.695 nan 8.150 nan 0.000 0.472 368 W N 0.678 121.929 121.300 -0.082 0.000 3.062 368 W HA 0.606 5.266 4.660 0.000 0.000 0.336 368 W C -1.497 174.928 176.519 -0.158 0.000 1.224 368 W CA -1.156 56.127 57.345 -0.105 0.000 1.159 368 W CB 0.812 30.235 29.460 -0.061 0.000 1.454 368 W HN 0.583 nan 8.180 nan 0.000 0.569 369 K N 2.454 122.862 120.400 0.013 0.000 2.234 369 K HA 0.190 4.511 4.320 0.000 0.000 0.277 369 K C 0.459 177.103 176.600 0.073 0.000 1.038 369 K CA -0.458 55.659 56.287 -0.283 0.000 0.888 369 K CB 1.706 33.765 32.500 -0.734 0.000 1.091 369 K HN 0.223 nan 8.250 nan 0.000 0.467 370 Q N 0.686 120.468 119.800 -0.029 0.000 2.471 370 Q HA -0.015 4.325 4.340 0.000 0.000 0.223 370 Q C 1.532 177.671 176.000 0.231 0.000 1.045 370 Q CA 0.311 56.229 55.803 0.191 0.000 0.956 370 Q CB 0.638 29.454 28.738 0.129 0.000 1.249 370 Q HN 0.793 nan 8.270 nan 0.000 0.549 371 T N -2.017 112.739 114.554 0.338 0.000 2.737 371 T HA -0.201 4.149 4.350 0.000 0.000 0.269 371 T C 1.791 176.645 174.700 0.256 0.000 1.040 371 T CA 1.949 64.276 62.100 0.378 0.000 1.142 371 T CB -0.566 68.519 68.868 0.361 0.000 0.861 371 T HN 0.702 nan 8.240 nan 0.000 0.456 372 I N -1.987 118.633 120.570 0.083 0.000 2.830 372 I HA 0.074 4.244 4.170 0.000 0.000 0.263 372 I C 2.403 178.465 176.117 -0.091 0.000 1.230 372 I CA 0.655 61.903 61.300 -0.086 0.000 1.480 372 I CB -0.831 36.966 38.000 -0.338 0.000 1.095 372 I HN 0.073 nan 8.210 nan 0.000 0.455 373 Y N 1.726 121.881 120.300 -0.241 0.000 2.165 373 Y HA -0.318 4.232 4.550 0.000 0.000 0.286 373 Y C 2.149 177.864 175.900 -0.307 0.000 1.155 373 Y CA 1.926 59.827 58.100 -0.332 0.000 1.164 373 Y CB -0.492 37.662 38.460 -0.509 0.000 0.978 373 Y HN 0.141 nan 8.280 nan 0.000 0.513 374 Y N 0.121 120.492 120.300 0.119 0.000 2.133 374 Y HA -0.130 4.420 4.550 0.000 0.000 0.287 374 Y C -0.193 175.435 175.900 -0.453 0.000 1.134 374 Y CA 1.457 59.495 58.100 -0.104 0.000 1.133 374 Y CB -2.248 36.212 38.460 -0.001 0.000 0.987 374 Y HN 0.167 nan 8.280 nan 0.000 0.502 375 P HA -0.201 nan 4.420 nan 0.000 0.218 375 P C 1.618 178.772 177.300 -0.244 0.000 1.149 375 P CA 1.452 64.156 63.100 -0.660 0.000 0.817 375 P CB -0.276 30.676 31.700 -1.246 0.000 0.785 376 F N 0.259 120.037 119.950 -0.287 0.000 2.102 376 F HA -0.112 4.415 4.527 0.000 0.000 0.298 376 F C 2.612 178.290 175.800 -0.204 0.000 1.105 376 F CA 1.459 59.346 58.000 -0.189 0.000 1.239 376 F CB -0.686 38.176 39.000 -0.228 0.000 0.991 376 F HN -0.269 nan 8.300 nan 0.000 0.474 377 M N -0.588 118.888 119.600 -0.206 0.000 2.080 377 M HA -0.273 4.207 4.480 0.000 0.000 0.260 377 M C 2.272 178.543 176.300 -0.048 0.000 1.068 377 M CA 1.910 57.079 55.300 -0.218 0.000 1.109 377 M CB -0.554 31.958 32.600 -0.147 0.000 1.342 377 M HN 0.172 nan 8.290 nan 0.000 0.405 378 H N -0.035 119.129 119.070 0.157 0.000 2.389 378 H HA 0.023 4.579 4.556 0.000 0.000 0.299 378 H C 2.152 177.690 175.328 0.349 0.000 1.081 378 H CA 1.622 57.918 56.048 0.413 0.000 1.345 378 H CB -0.876 29.389 29.762 0.839 0.000 1.393 378 H HN 0.529 nan 8.280 nan 0.000 0.520 379 A N -0.032 122.913 122.820 0.209 0.000 1.873 379 A HA -0.178 4.143 4.320 0.000 0.000 0.215 379 A C 2.722 179.850 177.584 -0.759 0.000 1.186 379 A CA 1.936 53.836 52.037 -0.229 0.000 0.616 379 A CB -0.864 17.980 19.000 -0.261 0.000 0.823 379 A HN 0.410 nan 8.150 nan 0.000 0.442 380 S N -0.793 114.305 115.700 -1.004 0.000 2.356 380 S HA -0.117 4.353 4.470 0.000 0.000 0.223 380 S C 1.889 176.081 174.600 -0.681 0.000 1.032 380 S CA 1.717 59.152 58.200 -1.276 0.000 1.005 380 S CB -0.398 62.275 63.200 -0.879 0.000 0.867 380 S HN 0.274 nan 8.310 nan 0.000 0.449 381 V N 0.081 119.708 119.914 -0.477 0.000 2.488 381 V HA -0.005 4.115 4.120 0.000 0.000 0.246 381 V C 1.608 177.451 176.094 -0.417 0.000 1.046 381 V CA 1.380 63.391 62.300 -0.481 0.000 1.053 381 V CB -0.658 30.766 31.823 -0.666 0.000 0.679 381 V HN 0.590 nan 8.190 nan 0.000 0.458 382 Y N 0.047 120.378 120.300 0.050 0.000 2.458 382 Y HA 0.435 4.985 4.550 0.000 0.000 0.256 382 Y C 2.018 178.063 175.900 0.242 0.000 1.159 382 Y CA 0.060 58.235 58.100 0.125 0.000 1.261 382 Y CB -0.141 38.386 38.460 0.112 0.000 1.119 382 Y HN 0.197 nan 8.280 nan 0.000 0.524 383 G N 0.570 109.535 108.800 0.275 0.000 3.609 383 G HA2 0.117 4.078 3.960 0.000 0.000 0.280 383 G HA3 0.117 4.078 3.960 0.000 0.000 0.280 383 G C 0.279 175.311 174.900 0.220 0.000 1.155 383 G CA -0.378 44.888 45.100 0.276 0.000 0.876 383 G HN -0.133 nan 8.290 nan 0.000 0.535 384 R N 0.517 121.105 120.500 0.146 0.000 2.312 384 R HA 0.729 5.069 4.340 0.000 0.000 0.311 384 R C 0.530 176.882 176.300 0.086 0.000 1.004 384 R CA 0.381 56.557 56.100 0.126 0.000 0.902 384 R CB 1.220 31.558 30.300 0.063 0.000 1.073 384 R HN 0.352 nan 8.270 nan 0.000 0.457 385 G N 0.568 109.407 108.800 0.064 0.000 2.240 385 G HA2 -0.104 3.856 3.960 0.000 0.000 0.199 385 G HA3 -0.104 3.856 3.960 0.000 0.000 0.199 385 G C -1.607 173.315 174.900 0.037 0.000 1.342 385 G CA -0.736 44.369 45.100 0.008 0.000 1.145 385 G HN 0.354 nan 8.290 nan 0.000 0.477 386 V N 1.628 121.571 119.914 0.047 0.000 2.398 386 V HA 0.687 4.808 4.120 0.000 0.000 0.286 386 V C 0.912 177.085 176.094 0.131 0.000 1.026 386 V CA 0.071 62.425 62.300 0.090 0.000 0.868 386 V CB 1.016 32.909 31.823 0.117 0.000 0.982 386 V HN 1.722 nan 8.190 nan 0.000 0.443 387 A N 6.563 129.451 122.820 0.113 0.000 2.409 387 A HA 0.657 4.978 4.320 0.000 0.000 0.267 387 A C -0.356 177.309 177.584 0.136 0.000 1.127 387 A CA -0.182 51.925 52.037 0.116 0.000 0.795 387 A CB -0.028 19.017 19.000 0.075 0.000 1.061 387 A HN 0.806 nan 8.150 nan 0.000 0.502 388 L N 2.681 123.993 121.223 0.149 0.000 2.343 388 L HA 0.290 4.630 4.340 0.000 0.000 0.275 388 L C 0.838 177.805 176.870 0.162 0.000 1.056 388 L CA -0.716 54.231 54.840 0.179 0.000 0.804 388 L CB 1.055 43.228 42.059 0.191 0.000 1.203 388 L HN 0.766 nan 8.230 nan 0.000 0.440 389 H N 4.542 123.681 119.070 0.115 0.000 2.975 389 H HA 0.113 4.670 4.556 0.000 0.000 0.303 389 H C -2.175 173.175 175.328 0.036 0.000 1.023 389 H CA -1.274 54.823 56.048 0.081 0.000 1.473 389 H CB 1.150 30.992 29.762 0.133 0.000 1.498 389 H HN 0.262 nan 8.280 nan 0.000 0.549 390 P HA 0.019 nan 4.420 nan 0.000 0.275 390 P C -0.597 176.548 177.300 -0.257 0.000 1.276 390 P CA -0.229 62.731 63.100 -0.234 0.000 0.782 390 P CB 0.890 32.465 31.700 -0.207 0.000 0.851 391 V N 6.765 126.613 119.914 -0.110 0.000 2.318 391 V HA 0.305 4.425 4.120 0.000 0.000 0.271 391 V C 0.474 176.521 176.094 -0.078 0.000 1.030 391 V CA -0.305 61.947 62.300 -0.080 0.000 0.844 391 V CB 0.372 32.138 31.823 -0.096 0.000 1.015 391 V HN 0.445 nan 8.190 nan 0.000 0.460 392 I N 4.025 124.556 120.570 -0.065 0.000 2.509 392 I HA 0.456 4.626 4.170 0.000 0.000 0.293 392 I C -0.092 176.008 176.117 -0.028 0.000 1.020 392 I CA -0.248 61.025 61.300 -0.046 0.000 1.088 392 I CB 2.321 40.295 38.000 -0.043 0.000 1.267 392 I HN 0.515 nan 8.210 nan 0.000 0.430 393 S N 4.262 119.951 115.700 -0.018 0.000 2.498 393 S HA 0.648 5.119 4.470 0.000 0.000 0.317 393 S C -0.874 173.735 174.600 0.015 0.000 1.090 393 S CA -0.331 57.868 58.200 -0.003 0.000 1.089 393 S CB 1.078 64.275 63.200 -0.006 0.000 0.997 393 S HN 0.629 nan 8.310 nan 0.000 0.470 394 S N 5.188 120.907 115.700 0.033 0.000 2.546 394 S HA 0.763 5.233 4.470 0.000 0.000 0.274 394 S C -2.880 171.783 174.600 0.105 0.000 1.121 394 S CA -1.341 56.901 58.200 0.071 0.000 0.887 394 S CB 1.396 64.641 63.200 0.074 0.000 1.094 394 S HN 0.654 nan 8.310 nan 0.000 0.474 395 P HA 0.311 nan 4.420 nan 0.000 0.271 395 P C -1.255 176.227 177.300 0.302 0.000 1.233 395 P CA -0.204 63.051 63.100 0.257 0.000 0.789 395 P CB 0.288 32.174 31.700 0.311 0.000 0.951 396 K N 0.056 120.580 120.400 0.207 0.000 2.533 396 K HA 0.572 4.892 4.320 0.000 0.000 0.272 396 K C -1.282 175.272 176.600 -0.075 0.000 0.985 396 K CA -0.909 55.333 56.287 -0.075 0.000 0.876 396 K CB 1.885 34.343 32.500 -0.070 0.000 1.452 396 K HN 0.602 nan 8.250 nan 0.000 0.439 397 Y N -1.574 118.512 120.300 -0.357 0.000 2.615 397 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 397 Y C -1.690 174.147 175.900 -0.105 0.000 1.089 397 Y CA -1.126 56.847 58.100 -0.212 0.000 1.049 397 Y CB 1.715 39.993 38.460 -0.302 0.000 1.296 397 Y HN 0.455 nan 8.280 nan 0.000 0.470 398 D N 1.312 121.799 120.400 0.145 0.000 2.185 398 D HA 0.533 5.173 4.640 0.000 0.000 0.247 398 D C -0.668 175.766 176.300 0.224 0.000 1.027 398 D CA -0.299 53.754 54.000 0.088 0.000 0.861 398 D CB 2.048 42.891 40.800 0.072 0.000 1.202 398 D HN 0.771 nan 8.370 nan 0.000 0.453 399 S N 0.324 116.128 115.700 0.175 0.000 2.810 399 S HA 0.349 4.819 4.470 0.000 0.000 0.315 399 S C 1.015 175.686 174.600 0.119 0.000 1.138 399 S CA -0.777 57.551 58.200 0.213 0.000 0.889 399 S CB 2.320 65.708 63.200 0.312 0.000 1.236 399 S HN 0.354 nan 8.310 nan 0.000 0.548 400 K N 0.077 120.536 120.400 0.099 0.000 2.044 400 K HA -0.180 4.140 4.320 0.000 0.000 0.210 400 K C 0.197 176.765 176.600 -0.053 0.000 1.049 400 K CA 2.206 58.510 56.287 0.028 0.000 0.927 400 K CB -0.383 32.134 32.500 0.028 0.000 0.713 400 K HN 0.653 nan 8.250 nan 0.000 0.443 401 D N -1.570 118.760 120.400 -0.117 0.000 2.433 401 D HA 0.134 4.775 4.640 0.000 0.000 0.211 401 D C -0.574 175.227 176.300 -0.832 0.000 1.114 401 D CA 0.206 53.924 54.000 -0.470 0.000 0.837 401 D CB 0.434 40.858 40.800 -0.628 0.000 0.984 401 D HN 0.002 nan 8.370 nan 0.000 0.505 402 F N 0.329 120.253 119.950 -0.042 0.000 2.588 402 F HA 0.333 4.861 4.527 0.000 0.000 0.310 402 F C 0.324 176.067 175.800 -0.096 0.000 1.082 402 F CA -1.086 56.867 58.000 -0.078 0.000 0.929 402 F CB 1.874 40.802 39.000 -0.120 0.000 1.254 402 F HN -0.385 nan 8.300 nan 0.000 0.455 403 T N -2.182 112.421 114.554 0.081 0.000 2.885 403 T HA 0.480 4.830 4.350 0.000 0.000 0.285 403 T C -0.904 173.767 174.700 -0.047 0.000 1.019 403 T CA -0.840 61.261 62.100 0.002 0.000 1.010 403 T CB 1.650 70.520 68.868 0.003 0.000 1.022 403 T HN 0.598 nan 8.240 nan 0.000 0.466 404 D N 0.071 120.414 120.400 -0.096 0.000 2.699 404 D HA -0.118 4.523 4.640 0.000 0.000 0.239 404 D C -0.181 175.988 176.300 -0.218 0.000 1.136 404 D CA 0.385 54.312 54.000 -0.122 0.000 0.668 404 D CB -1.810 38.956 40.800 -0.056 0.000 1.060 404 D HN 0.571 nan 8.370 nan 0.000 0.429 405 V N 0.630 120.285 119.914 -0.431 0.000 2.439 405 V HA 0.198 4.318 4.120 0.000 0.000 0.271 405 V C -1.648 174.122 176.094 -0.541 0.000 1.040 405 V CA -1.039 60.895 62.300 -0.610 0.000 1.002 405 V CB 0.724 31.840 31.823 -1.180 0.000 1.000 405 V HN 0.004 nan 8.190 nan 0.000 0.477 406 P HA 0.128 nan 4.420 nan 0.000 0.271 406 P C 0.003 177.264 177.300 -0.065 0.000 1.216 406 P CA -0.003 63.018 63.100 -0.132 0.000 0.771 406 P CB 0.383 32.050 31.700 -0.056 0.000 0.864 407 Y N 1.925 122.301 120.300 0.127 0.000 2.293 407 Y HA -0.050 4.501 4.550 0.000 0.000 0.291 407 Y C 1.278 177.243 175.900 0.108 0.000 1.137 407 Y CA 0.917 59.126 58.100 0.182 0.000 1.202 407 Y CB -0.283 38.269 38.460 0.153 0.000 0.990 407 Y HN 0.236 nan 8.280 nan 0.000 0.537 408 L N 1.174 122.520 121.223 0.204 0.000 2.276 408 L HA 0.337 4.678 4.340 0.000 0.000 0.286 408 L C -0.636 176.277 176.870 0.070 0.000 1.061 408 L CA -0.599 54.314 54.840 0.123 0.000 0.807 408 L CB 0.975 43.084 42.059 0.083 0.000 1.177 408 L HN -0.053 nan 8.230 nan 0.000 0.429 409 E N 3.344 123.588 120.200 0.074 0.000 2.155 409 E HA 0.662 5.012 4.350 0.000 0.000 0.264 409 E C -1.404 175.234 176.600 0.063 0.000 0.886 409 E CA -0.133 56.297 56.400 0.050 0.000 0.752 409 E CB 1.241 30.974 29.700 0.055 0.000 1.133 409 E HN 0.581 nan 8.360 nan 0.000 0.414 410 S N 4.093 119.815 115.700 0.037 0.000 2.547 410 S HA 0.727 5.197 4.470 0.000 0.000 0.270 410 S C -1.656 172.965 174.600 0.034 0.000 1.150 410 S CA -0.728 57.500 58.200 0.046 0.000 0.850 410 S CB 0.631 63.841 63.200 0.016 0.000 1.118 410 S HN 0.585 nan 8.310 nan 0.000 0.461 411 I N 1.818 122.438 120.570 0.084 0.000 2.918 411 I HA 0.761 4.931 4.170 0.000 0.000 0.301 411 I C -1.158 175.045 176.117 0.143 0.000 1.312 411 I CA -0.746 60.605 61.300 0.084 0.000 1.007 411 I CB 1.979 40.024 38.000 0.075 0.000 1.281 411 I HN 0.883 nan 8.210 nan 0.000 0.440 412 A N 5.538 128.426 122.820 0.112 0.000 2.324 412 A HA 0.798 5.118 4.320 0.000 0.000 0.330 412 A C -1.435 176.245 177.584 0.160 0.000 1.165 412 A CA -0.465 51.640 52.037 0.112 0.000 0.813 412 A CB 1.546 20.591 19.000 0.074 0.000 1.197 412 A HN 0.393 nan 8.150 nan 0.000 0.484 413 V N 2.547 122.569 119.914 0.179 0.000 2.448 413 V HA 0.310 4.431 4.120 0.000 0.000 0.295 413 V C -1.148 175.038 176.094 0.153 0.000 1.025 413 V CA -0.476 61.942 62.300 0.197 0.000 0.859 413 V CB 1.322 33.320 31.823 0.293 0.000 0.988 413 V HN 0.788 nan 8.190 nan 0.000 0.431 414 Y N 5.115 125.408 120.300 -0.012 0.000 2.335 414 Y HA 0.494 5.044 4.550 0.000 0.000 0.339 414 Y C -0.002 175.885 175.900 -0.021 0.000 0.987 414 Y CA -1.340 56.706 58.100 -0.091 0.000 1.140 414 Y CB 1.194 39.571 38.460 -0.138 0.000 1.173 414 Y HN 0.671 nan 8.280 nan 0.000 0.486 415 N N 5.918 124.445 118.700 -0.287 0.000 2.546 415 N HA 0.071 4.811 4.740 0.000 0.000 0.238 415 N C 0.605 175.764 175.510 -0.585 0.000 0.984 415 N CA 0.042 52.879 53.050 -0.354 0.000 0.935 415 N CB 0.934 39.359 38.487 -0.104 0.000 1.122 415 N HN 1.041 nan 8.380 nan 0.000 0.510 416 E N 2.586 122.304 120.200 -0.804 0.000 2.106 416 E HA -0.136 4.215 4.350 0.000 0.000 0.192 416 E C 0.919 177.407 176.600 -0.187 0.000 0.984 416 E CA 0.938 56.988 56.400 -0.584 0.000 0.806 416 E CB 0.271 29.733 29.700 -0.397 0.000 0.750 416 E HN 0.629 nan 8.360 nan 0.000 0.458 417 E N 0.293 120.403 120.200 -0.150 0.000 2.077 417 E HA -0.180 4.170 4.350 0.000 0.000 0.193 417 E C 1.684 178.257 176.600 -0.045 0.000 0.989 417 E CA 1.057 57.416 56.400 -0.069 0.000 0.800 417 E CB 0.147 29.814 29.700 -0.055 0.000 0.746 417 E HN 0.149 nan 8.360 nan 0.000 0.452 418 K N 0.171 120.541 120.400 -0.050 0.000 2.426 418 K HA 0.012 4.332 4.320 0.000 0.000 0.193 418 K C -0.326 176.273 176.600 -0.002 0.000 1.028 418 K CA 0.134 56.410 56.287 -0.019 0.000 1.047 418 K CB 0.348 32.846 32.500 -0.005 0.000 0.821 418 K HN 0.092 nan 8.250 nan 0.000 0.513 419 E N 1.445 121.656 120.200 0.018 0.000 2.230 419 E HA -0.219 4.131 4.350 0.000 0.000 0.206 419 E C -1.021 175.678 176.600 0.165 0.000 1.309 419 E CA 0.590 57.062 56.400 0.120 0.000 0.697 419 E CB -1.277 28.435 29.700 0.020 0.000 1.146 419 E HN 0.389 nan 8.360 nan 0.000 0.363 420 E N -0.380 119.946 120.200 0.209 0.000 2.317 420 E HA 0.589 4.939 4.350 0.000 0.000 0.270 420 E C -0.926 175.796 176.600 0.203 0.000 0.885 420 E CA -0.910 55.617 56.400 0.212 0.000 0.760 420 E CB 2.674 32.423 29.700 0.082 0.000 1.227 420 E HN -0.026 nan 8.360 nan 0.000 0.434 421 V N 1.894 121.866 119.914 0.097 0.000 2.577 421 V HA 0.393 4.514 4.120 0.000 0.000 0.303 421 V C -0.670 175.366 176.094 -0.096 0.000 1.042 421 V CA -0.556 61.694 62.300 -0.083 0.000 0.872 421 V CB 2.106 33.664 31.823 -0.442 0.000 0.998 421 V HN 0.697 nan 8.190 nan 0.000 0.423 422 T N 6.121 120.607 114.554 -0.114 0.000 2.807 422 T HA 0.656 5.006 4.350 0.000 0.000 0.279 422 T C -0.358 174.136 174.700 -0.343 0.000 0.993 422 T CA -0.204 61.725 62.100 -0.286 0.000 0.970 422 T CB 1.266 69.924 68.868 -0.350 0.000 0.950 422 T HN 0.389 nan 8.240 nan 0.000 0.441 423 I N 3.697 124.016 120.570 -0.418 0.000 2.328 423 I HA 0.381 4.551 4.170 0.000 0.000 0.287 423 I C -0.751 175.062 176.117 -0.507 0.000 1.012 423 I CA -0.632 60.476 61.300 -0.320 0.000 1.195 423 I CB 0.548 38.419 38.000 -0.215 0.000 1.350 423 I HN 0.504 nan 8.210 nan 0.000 0.464 424 F N 5.257 125.115 119.950 -0.155 0.000 2.408 424 F HA 0.714 5.241 4.527 0.000 0.000 0.344 424 F C 0.522 176.184 175.800 -0.230 0.000 1.112 424 F CA -0.470 57.362 58.000 -0.280 0.000 1.096 424 F CB 1.468 40.377 39.000 -0.151 0.000 1.129 424 F HN 0.441 nan 8.300 nan 0.000 0.486 425 A N 2.682 125.403 122.820 -0.165 0.000 2.465 425 A HA 0.713 5.034 4.320 0.000 0.000 0.292 425 A C -1.671 175.927 177.584 0.023 0.000 1.041 425 A CA -0.651 51.360 52.037 -0.043 0.000 0.718 425 A CB 1.052 20.010 19.000 -0.069 0.000 1.266 425 A HN 0.480 nan 8.150 nan 0.000 0.403 426 V N 2.567 122.571 119.914 0.149 0.000 2.435 426 V HA 0.406 4.527 4.120 0.000 0.000 0.290 426 V C -0.134 176.063 176.094 0.171 0.000 1.030 426 V CA -0.755 61.679 62.300 0.223 0.000 0.881 426 V CB 1.754 33.739 31.823 0.272 0.000 0.983 426 V HN 0.859 nan 8.190 nan 0.000 0.445 427 N N 3.822 122.631 118.700 0.181 0.000 2.485 427 N HA 0.291 5.031 4.740 0.000 0.000 0.243 427 N C 0.886 176.519 175.510 0.206 0.000 0.987 427 N CA -0.317 52.841 53.050 0.180 0.000 0.940 427 N CB 0.930 39.503 38.487 0.142 0.000 1.122 427 N HN 0.490 nan 8.380 nan 0.000 0.509 428 R N 1.041 121.694 120.500 0.254 0.000 2.236 428 R HA 0.003 4.343 4.340 0.000 0.000 0.208 428 R C -0.144 176.311 176.300 0.259 0.000 1.036 428 R CA 0.197 56.451 56.100 0.256 0.000 1.001 428 R CB 0.065 30.555 30.300 0.318 0.000 0.896 428 R HN 0.570 nan 8.270 nan 0.000 0.464 429 D N 0.944 121.527 120.400 0.305 0.000 2.472 429 D HA -0.080 4.560 4.640 0.000 0.000 0.248 429 D C 0.814 177.157 176.300 0.071 0.000 1.174 429 D CA 0.478 54.563 54.000 0.141 0.000 0.883 429 D CB 0.810 41.507 40.800 -0.172 0.000 1.149 429 D HN 0.057 nan 8.370 nan 0.000 0.488 430 M N 2.477 122.102 119.600 0.042 0.000 2.595 430 M HA -0.024 4.457 4.480 0.000 0.000 0.248 430 M C 1.191 177.514 176.300 0.037 0.000 1.119 430 M CA 0.826 56.156 55.300 0.049 0.000 1.079 430 M CB 0.379 32.997 32.600 0.030 0.000 1.472 430 M HN 0.406 nan 8.290 nan 0.000 0.501 431 E N -0.849 119.353 120.200 0.002 0.000 2.441 431 E HA 0.106 4.457 4.350 0.000 0.000 0.207 431 E C -0.185 176.404 176.600 -0.019 0.000 0.803 431 E CA 0.131 56.529 56.400 -0.004 0.000 1.240 431 E CB 1.007 30.699 29.700 -0.014 0.000 1.233 431 E HN 0.283 nan 8.360 nan 0.000 0.590 432 D N 0.336 120.702 120.400 -0.056 0.000 2.457 432 D HA 0.423 5.064 4.640 0.000 0.000 0.240 432 D C -0.675 175.593 176.300 -0.054 0.000 1.041 432 D CA -0.356 53.606 54.000 -0.064 0.000 0.861 432 D CB 2.052 42.787 40.800 -0.109 0.000 1.394 432 D HN 0.074 nan 8.370 nan 0.000 0.473 433 A N 1.250 124.054 122.820 -0.026 0.000 2.425 433 A HA 0.307 4.627 4.320 0.000 0.000 0.242 433 A C -0.468 177.098 177.584 -0.030 0.000 1.077 433 A CA -0.043 51.989 52.037 -0.007 0.000 0.781 433 A CB 0.353 19.358 19.000 0.009 0.000 1.020 433 A HN 0.398 nan 8.150 nan 0.000 0.494 434 L N 2.345 123.564 121.223 -0.007 0.000 2.325 434 L HA 0.423 4.763 4.340 0.000 0.000 0.281 434 L C -0.926 175.946 176.870 0.003 0.000 1.004 434 L CA -0.429 54.404 54.840 -0.011 0.000 0.823 434 L CB 1.484 43.550 42.059 0.012 0.000 1.236 434 L HN 0.512 nan 8.230 nan 0.000 0.415 435 L N 6.171 127.391 121.223 -0.005 0.000 2.282 435 L HA 0.303 4.644 4.340 0.000 0.000 0.287 435 L C -0.266 176.598 176.870 -0.009 0.000 1.075 435 L CA -0.313 54.524 54.840 -0.005 0.000 0.839 435 L CB 0.638 42.693 42.059 -0.007 0.000 1.219 435 L HN 0.522 nan 8.230 nan 0.000 0.434 436 L N 4.480 125.693 121.223 -0.017 0.000 2.292 436 L HA 0.361 4.701 4.340 0.000 0.000 0.284 436 L C 0.095 176.942 176.870 -0.039 0.000 1.065 436 L CA 0.223 55.045 54.840 -0.028 0.000 0.806 436 L CB 0.940 42.973 42.059 -0.044 0.000 1.175 436 L HN 0.527 nan 8.230 nan 0.000 0.431 437 E N 4.453 124.632 120.200 -0.036 0.000 2.165 437 E HA 0.408 4.758 4.350 0.000 0.000 0.266 437 E C -1.360 175.210 176.600 -0.050 0.000 0.889 437 E CA -0.636 55.739 56.400 -0.042 0.000 0.756 437 E CB 1.273 30.953 29.700 -0.035 0.000 1.131 437 E HN 0.590 nan 8.360 nan 0.000 0.411 438 C N 2.471 121.736 119.300 -0.057 0.000 2.319 438 C HA 0.276 4.736 4.460 0.000 0.000 0.323 438 C C -0.075 174.869 174.990 -0.077 0.000 1.277 438 C CA -1.105 57.875 59.018 -0.064 0.000 1.517 438 C CB 0.381 28.086 27.740 -0.057 0.000 2.206 438 C HN 0.687 nan 8.230 nan 0.000 0.486 439 D N 2.281 122.621 120.400 -0.099 0.000 2.344 439 D HA 0.239 4.879 4.640 0.000 0.000 0.253 439 D C 0.637 176.814 176.300 -0.205 0.000 1.255 439 D CA -0.025 53.897 54.000 -0.130 0.000 0.894 439 D CB 0.838 41.562 40.800 -0.127 0.000 1.067 439 D HN 0.513 nan 8.370 nan 0.000 0.492 440 V N 1.880 121.662 119.914 -0.220 0.000 2.940 440 V HA 0.325 4.445 4.120 0.000 0.000 0.366 440 V C 1.625 177.460 176.094 -0.432 0.000 1.353 440 V CA -0.475 61.590 62.300 -0.391 0.000 1.232 440 V CB -0.190 31.567 31.823 -0.111 0.000 1.278 440 V HN 0.326 nan 8.190 nan 0.000 0.546 441 R N 1.700 122.007 120.500 -0.322 0.000 2.127 441 R HA -0.121 4.219 4.340 0.000 0.000 0.238 441 R C 2.416 178.542 176.300 -0.289 0.000 1.134 441 R CA 1.790 57.752 56.100 -0.231 0.000 0.975 441 R CB -0.335 29.869 30.300 -0.161 0.000 0.865 441 R HN 0.819 nan 8.270 nan 0.000 0.447 442 S N 0.078 115.473 115.700 -0.509 0.000 2.481 442 S HA -0.044 4.426 4.470 0.000 0.000 0.231 442 S C 0.461 174.850 174.600 -0.351 0.000 0.996 442 S CA 0.367 58.297 58.200 -0.449 0.000 0.942 442 S CB -0.182 62.721 63.200 -0.495 0.000 0.768 442 S HN 0.156 nan 8.310 nan 0.000 0.520 443 F N 1.560 121.391 119.950 -0.199 0.000 2.411 443 F HA 0.645 5.172 4.527 0.000 0.000 0.352 443 F C 0.408 176.187 175.800 -0.035 0.000 1.123 443 F CA -1.241 56.608 58.000 -0.252 0.000 1.044 443 F CB 0.898 39.491 39.000 -0.678 0.000 1.135 443 F HN -0.053 nan 8.300 nan 0.000 0.461 444 E N 1.396 121.748 120.200 0.252 0.000 2.191 444 E HA 0.279 4.629 4.350 0.000 0.000 0.278 444 E C -0.773 176.001 176.600 0.289 0.000 0.972 444 E CA -0.243 56.279 56.400 0.204 0.000 0.804 444 E CB 0.918 30.692 29.700 0.124 0.000 1.110 444 E HN 0.642 nan 8.360 nan 0.000 0.394 445 D N 0.880 121.396 120.400 0.193 0.000 3.017 445 D HA -0.223 4.417 4.640 0.000 0.000 0.220 445 D C -1.112 175.239 176.300 0.085 0.000 1.141 445 D CA 0.684 54.750 54.000 0.111 0.000 0.848 445 D CB -1.540 39.289 40.800 0.047 0.000 1.102 445 D HN 0.293 nan 8.370 nan 0.000 0.427 446 Y N 0.442 120.771 120.300 0.049 0.000 2.354 446 Y HA 0.587 5.137 4.550 0.000 0.000 0.322 446 Y C 1.432 177.344 175.900 0.020 0.000 1.253 446 Y CA -0.387 57.736 58.100 0.038 0.000 1.272 446 Y CB 0.952 39.452 38.460 0.066 0.000 1.255 446 Y HN -0.018 nan 8.280 nan 0.000 0.500 447 R N -0.608 119.950 120.500 0.097 0.000 2.836 447 R HA 0.775 5.115 4.340 0.000 0.000 0.269 447 R C -2.082 174.245 176.300 0.045 0.000 1.010 447 R CA -1.109 55.022 56.100 0.052 0.000 0.930 447 R CB 0.889 31.189 30.300 0.001 0.000 1.218 447 R HN 0.324 nan 8.270 nan 0.000 0.473 448 V N 3.162 123.087 119.914 0.019 0.000 2.439 448 V HA 0.073 4.193 4.120 0.000 0.000 0.271 448 V C 1.526 177.608 176.094 -0.020 0.000 1.040 448 V CA -0.026 62.270 62.300 -0.006 0.000 1.002 448 V CB 0.554 32.370 31.823 -0.012 0.000 1.000 448 V HN 0.702 nan 8.190 nan 0.000 0.477 449 I N 3.299 123.845 120.570 -0.039 0.000 2.235 449 I HA 0.032 4.202 4.170 0.000 0.000 0.241 449 I C 1.063 177.150 176.117 -0.051 0.000 1.085 449 I CA 1.053 62.323 61.300 -0.050 0.000 1.378 449 I CB 0.183 38.141 38.000 -0.070 0.000 1.076 449 I HN 0.877 nan 8.210 nan 0.000 0.415 450 E N -0.532 119.626 120.200 -0.069 0.000 2.409 450 E HA 0.231 4.582 4.350 0.000 0.000 0.280 450 E C -1.036 175.551 176.600 -0.022 0.000 1.079 450 E CA -0.794 55.577 56.400 -0.048 0.000 0.840 450 E CB 1.346 31.003 29.700 -0.072 0.000 1.309 450 E HN 0.176 nan 8.360 nan 0.000 0.447 451 H N 1.796 120.798 119.070 -0.113 0.000 2.991 451 H HA 0.422 4.979 4.556 0.000 0.000 0.304 451 H C -1.043 174.233 175.328 -0.085 0.000 1.040 451 H CA -0.842 55.133 56.048 -0.121 0.000 1.410 451 H CB 0.651 30.364 29.762 -0.082 0.000 1.529 451 H HN 0.425 nan 8.280 nan 0.000 0.509 452 I N 5.392 125.946 120.570 -0.027 0.000 2.472 452 I HA 0.187 4.357 4.170 0.000 0.000 0.290 452 I C -0.310 175.747 176.117 -0.100 0.000 1.016 452 I CA -0.715 60.532 61.300 -0.088 0.000 1.348 452 I CB 1.548 39.448 38.000 -0.166 0.000 1.417 452 I HN 0.269 nan 8.210 nan 0.000 0.521 453 V N 6.826 126.639 119.914 -0.167 0.000 2.577 453 V HA 0.346 4.466 4.120 0.000 0.000 0.303 453 V C -0.634 175.331 176.094 -0.214 0.000 1.042 453 V CA -0.613 61.549 62.300 -0.231 0.000 0.872 453 V CB 2.012 33.594 31.823 -0.402 0.000 0.998 453 V HN 0.414 nan 8.190 nan 0.000 0.423 454 L N 5.779 127.090 121.223 0.146 0.000 2.280 454 L HA 0.743 5.083 4.340 0.000 0.000 0.287 454 L C -0.142 176.877 176.870 0.248 0.000 1.023 454 L CA 0.398 55.374 54.840 0.228 0.000 0.819 454 L CB 1.011 43.393 42.059 0.538 0.000 1.212 454 L HN 0.902 nan 8.230 nan 0.000 0.420 455 E N 2.832 122.974 120.200 -0.096 0.000 2.390 455 E HA 0.523 4.873 4.350 0.000 0.000 0.277 455 E C -1.610 174.606 176.600 -0.641 0.000 0.939 455 E CA -1.026 55.195 56.400 -0.298 0.000 0.769 455 E CB 1.978 31.642 29.700 -0.061 0.000 1.251 455 E HN 0.664 nan 8.360 nan 0.000 0.450 456 H N 0.042 118.484 119.070 -1.046 0.000 3.038 456 H HA 0.164 4.720 4.556 0.000 0.000 0.362 456 H C -0.705 174.464 175.328 -0.265 0.000 1.167 456 H CA -0.592 55.099 56.048 -0.595 0.000 1.197 456 H CB 1.953 31.353 29.762 -0.604 0.000 1.840 456 H HN 0.573 nan 8.280 nan 0.000 0.540 457 D N 1.064 121.525 120.400 0.100 0.000 2.309 457 D HA -0.112 4.528 4.640 0.000 0.000 0.212 457 D C -0.022 176.422 176.300 0.240 0.000 0.968 457 D CA 1.094 55.188 54.000 0.157 0.000 0.882 457 D CB 0.189 41.031 40.800 0.069 0.000 0.918 457 D HN 0.292 nan 8.370 nan 0.000 0.503 458 N N -0.260 118.642 118.700 0.336 0.000 2.518 458 N HA 0.040 4.780 4.740 0.000 0.000 0.254 458 N C 0.958 176.563 175.510 0.158 0.000 0.979 458 N CA -0.374 52.771 53.050 0.158 0.000 0.930 458 N CB 1.643 40.165 38.487 0.058 0.000 1.152 458 N HN -0.171 nan 8.380 nan 0.000 0.505 459 V N 1.593 121.655 119.914 0.246 0.000 2.720 459 V HA -0.026 4.095 4.120 0.000 0.000 0.256 459 V C 1.332 177.557 176.094 0.219 0.000 1.082 459 V CA 1.210 63.706 62.300 0.328 0.000 1.101 459 V CB -0.439 31.534 31.823 0.251 0.000 0.693 459 V HN 0.400 nan 8.190 nan 0.000 0.479 460 K N 0.473 120.947 120.400 0.122 0.000 2.444 460 K HA 0.193 4.514 4.320 0.000 0.000 0.193 460 K C 0.891 177.497 176.600 0.010 0.000 1.024 460 K CA 0.042 56.371 56.287 0.070 0.000 1.077 460 K CB -0.152 32.375 32.500 0.045 0.000 0.833 460 K HN 0.640 nan 8.250 nan 0.000 0.517 461 Q N 2.064 121.840 119.800 -0.040 0.000 2.311 461 Q HA 0.016 4.356 4.340 0.000 0.000 0.272 461 Q C -0.294 175.685 176.000 -0.036 0.000 1.012 461 Q CA 0.228 55.946 55.803 -0.140 0.000 0.891 461 Q CB 0.688 29.126 28.738 -0.500 0.000 1.201 461 Q HN 0.267 nan 8.270 nan 0.000 0.391 462 T N 0.731 115.266 114.554 -0.031 0.000 2.948 462 T HA 0.568 4.918 4.350 0.000 0.000 0.285 462 T C -0.041 174.683 174.700 0.040 0.000 1.019 462 T CA -0.865 61.255 62.100 0.034 0.000 1.013 462 T CB 0.975 69.840 68.868 -0.005 0.000 1.117 462 T HN 0.680 nan 8.240 nan 0.000 0.533 463 N N -0.203 118.574 118.700 0.128 0.000 2.478 463 N HA 0.690 5.430 4.740 0.000 0.000 0.275 463 N C -0.499 174.832 175.510 -0.299 0.000 1.221 463 N CA -0.865 52.218 53.050 0.055 0.000 0.979 463 N CB 1.267 39.919 38.487 0.276 0.000 1.202 463 N HN 0.942 nan 8.380 nan 0.000 0.564 464 S N -1.496 113.755 115.700 -0.748 0.000 2.636 464 S HA 0.527 4.997 4.470 0.000 0.000 0.268 464 S C 0.359 174.029 174.600 -1.551 0.000 1.159 464 S CA -0.479 56.854 58.200 -1.445 0.000 0.815 464 S CB 0.857 63.659 63.200 -0.662 0.000 1.130 464 S HN 0.540 nan 8.310 nan 0.000 0.471 465 A N 0.517 122.386 122.820 -1.585 0.000 1.940 465 A HA -0.090 4.230 4.320 0.000 0.000 0.219 465 A C 1.979 179.327 177.584 -0.393 0.000 1.176 465 A CA 2.173 53.683 52.037 -0.879 0.000 0.631 465 A CB -1.145 17.604 19.000 -0.418 0.000 0.814 465 A HN 0.768 nan 8.150 nan 0.000 0.446 466 Q N -0.351 119.241 119.800 -0.347 0.000 2.163 466 Q HA 0.115 4.455 4.340 0.000 0.000 0.198 466 Q C 0.452 176.362 176.000 -0.151 0.000 0.954 466 Q CA 1.061 56.749 55.803 -0.192 0.000 0.851 466 Q CB 0.160 28.799 28.738 -0.164 0.000 0.928 466 Q HN 0.730 nan 8.270 nan 0.000 0.459 467 S N -1.953 113.636 115.700 -0.185 0.000 2.535 467 S HA 0.622 5.092 4.470 0.000 0.000 0.272 467 S C -0.833 173.708 174.600 -0.098 0.000 1.149 467 S CA -0.982 57.154 58.200 -0.106 0.000 0.888 467 S CB 1.815 64.971 63.200 -0.074 0.000 1.110 467 S HN -0.136 nan 8.310 nan 0.000 0.463 468 S N 2.837 118.525 115.700 -0.019 0.000 2.252 468 S HA 0.430 4.900 4.470 0.000 0.000 0.187 468 S C -2.102 172.538 174.600 0.067 0.000 1.587 468 S CA -1.078 57.151 58.200 0.048 0.000 1.215 468 S CB 0.969 64.240 63.200 0.119 0.000 1.085 468 S HN 0.654 nan 8.310 nan 0.000 0.466 469 P HA 0.020 nan 4.420 nan 0.000 0.223 469 P C 0.060 177.472 177.300 0.186 0.000 1.151 469 P CA 0.563 63.740 63.100 0.128 0.000 0.787 469 P CB 0.074 31.891 31.700 0.194 0.000 0.788 470 V N 2.184 122.199 119.914 0.167 0.000 2.288 470 V HA 0.269 4.389 4.120 0.000 0.000 0.266 470 V C 0.244 176.369 176.094 0.050 0.000 1.048 470 V CA -0.533 61.865 62.300 0.165 0.000 0.842 470 V CB 0.739 32.692 31.823 0.217 0.000 1.064 470 V HN -0.072 nan 8.190 nan 0.000 0.472 471 V N 3.312 123.166 119.914 -0.099 0.000 3.087 471 V HA 0.764 4.884 4.120 0.000 0.000 0.306 471 V C -2.935 173.000 176.094 -0.264 0.000 1.187 471 V CA -2.519 59.553 62.300 -0.380 0.000 0.999 471 V CB 2.184 33.870 31.823 -0.229 0.000 1.049 471 V HN 0.498 nan 8.190 nan 0.000 0.431 472 P HA 0.387 nan 4.420 nan 0.000 0.272 472 P C -0.886 176.416 177.300 0.003 0.000 1.240 472 P CA 0.113 63.176 63.100 -0.062 0.000 0.791 472 P CB 0.163 31.956 31.700 0.155 0.000 0.978 473 H N -1.005 118.070 119.070 0.008 0.000 2.949 473 H HA 0.563 5.119 4.556 0.000 0.000 0.356 473 H C -0.484 174.819 175.328 -0.042 0.000 1.212 473 H CA -1.070 54.964 56.048 -0.024 0.000 1.136 473 H CB 1.570 31.302 29.762 -0.051 0.000 1.869 473 H HN 0.205 nan 8.280 nan 0.000 0.556 474 R N 0.367 120.994 120.500 0.211 0.000 2.652 474 R HA 0.174 4.514 4.340 0.000 0.000 0.372 474 R C -0.279 176.029 176.300 0.013 0.000 1.104 474 R CA -0.029 56.119 56.100 0.080 0.000 1.072 474 R CB 0.054 30.371 30.300 0.029 0.000 1.367 474 R HN 0.641 nan 8.270 nan 0.000 0.577 475 N N 0.111 118.810 118.700 -0.002 0.000 2.279 475 N HA 0.061 4.801 4.740 0.000 0.000 0.226 475 N C 0.444 175.865 175.510 -0.148 0.000 1.126 475 N CA -0.364 52.586 53.050 -0.166 0.000 0.846 475 N CB 1.065 39.318 38.487 -0.391 0.000 1.050 475 N HN 0.157 nan 8.380 nan 0.000 0.502 476 G N 1.051 109.705 108.800 -0.243 0.000 2.554 476 G HA2 -0.044 3.916 3.960 0.000 0.000 0.238 476 G HA3 -0.044 3.916 3.960 0.000 0.000 0.238 476 G C 0.470 175.345 174.900 -0.042 0.000 1.259 476 G CA -0.262 44.490 45.100 -0.580 0.000 0.843 476 G HN 0.308 nan 8.290 nan 0.000 0.582 477 D N -0.154 120.353 120.400 0.177 0.000 2.342 477 D HA 0.261 4.902 4.640 0.000 0.000 0.221 477 D C 1.285 177.676 176.300 0.152 0.000 1.101 477 D CA 0.043 54.127 54.000 0.139 0.000 0.837 477 D CB -0.136 40.706 40.800 0.071 0.000 0.938 477 D HN 0.500 nan 8.370 nan 0.000 0.508 478 A N 0.996 123.962 122.820 0.243 0.000 2.565 478 A HA 0.314 4.634 4.320 0.000 0.000 0.237 478 A C 0.344 177.934 177.584 0.009 0.000 1.053 478 A CA 0.206 52.248 52.037 0.008 0.000 0.755 478 A CB -0.088 18.806 19.000 -0.176 0.000 0.980 478 A HN 0.507 nan 8.150 nan 0.000 0.506 479 Q N 1.005 120.797 119.800 -0.013 0.000 2.345 479 Q HA 0.700 5.040 4.340 0.000 0.000 0.275 479 Q C -1.527 174.465 176.000 -0.012 0.000 1.063 479 Q CA -1.007 54.792 55.803 -0.006 0.000 0.819 479 Q CB 1.749 30.487 28.738 0.000 0.000 1.356 479 Q HN 0.519 nan 8.270 nan 0.000 0.418 480 L N 1.531 122.753 121.223 -0.002 0.000 2.298 480 L HA 0.744 5.085 4.340 0.000 0.000 0.284 480 L C -1.323 175.551 176.870 0.007 0.000 1.013 480 L CA 0.105 54.948 54.840 0.005 0.000 0.824 480 L CB 1.692 43.767 42.059 0.027 0.000 1.221 480 L HN 0.800 nan 8.230 nan 0.000 0.418 481 S N 3.372 119.071 115.700 -0.000 0.000 2.536 481 S HA 0.404 4.874 4.470 0.000 0.000 0.271 481 S C -1.284 173.312 174.600 -0.007 0.000 1.134 481 S CA -0.499 57.700 58.200 -0.002 0.000 0.897 481 S CB 0.948 64.145 63.200 -0.005 0.000 1.094 481 S HN 0.901 nan 8.310 nan 0.000 0.473 482 D N 4.017 124.414 120.400 -0.005 0.000 2.859 482 D HA -0.242 4.398 4.640 0.000 0.000 0.215 482 D C -0.007 176.281 176.300 -0.019 0.000 1.253 482 D CA 0.913 54.907 54.000 -0.010 0.000 0.673 482 D CB -1.097 39.695 40.800 -0.013 0.000 0.941 482 D HN 0.870 nan 8.370 nan 0.000 0.394 483 R N -2.052 118.440 120.500 -0.015 0.000 3.770 483 R HA -0.225 4.115 4.340 0.000 0.000 0.305 483 R C 0.191 176.461 176.300 -0.050 0.000 1.184 483 R CA 1.431 57.512 56.100 -0.032 0.000 0.823 483 R CB -1.796 28.473 30.300 -0.052 0.000 1.285 483 R HN 0.662 nan 8.270 nan 0.000 0.499 484 K N 1.107 121.486 120.400 -0.034 0.000 2.507 484 K HA 0.356 4.677 4.320 0.000 0.000 0.252 484 K C -0.489 176.093 176.600 -0.030 0.000 0.943 484 K CA -0.553 55.709 56.287 -0.041 0.000 0.808 484 K CB 1.943 34.419 32.500 -0.039 0.000 1.142 484 K HN -0.054 nan 8.250 nan 0.000 0.426 485 V N 3.228 123.120 119.914 -0.037 0.000 2.432 485 V HA 0.202 4.322 4.120 0.000 0.000 0.271 485 V C -0.263 175.800 176.094 -0.052 0.000 1.046 485 V CA -0.309 61.966 62.300 -0.042 0.000 0.945 485 V CB 1.236 33.027 31.823 -0.054 0.000 0.992 485 V HN 0.736 nan 8.190 nan 0.000 0.471 486 S N 3.962 119.635 115.700 -0.045 0.000 2.449 486 S HA 0.843 5.313 4.470 0.000 0.000 0.310 486 S C -0.070 174.501 174.600 -0.048 0.000 1.096 486 S CA -0.452 57.723 58.200 -0.041 0.000 1.095 486 S CB 1.613 64.798 63.200 -0.025 0.000 1.007 486 S HN 1.055 nan 8.310 nan 0.000 0.474 487 A N 2.537 125.322 122.820 -0.058 0.000 2.455 487 A HA 0.708 5.028 4.320 0.000 0.000 0.300 487 A C -0.321 177.261 177.584 -0.004 0.000 1.040 487 A CA -0.774 51.227 52.037 -0.060 0.000 0.697 487 A CB 1.073 19.934 19.000 -0.230 0.000 1.265 487 A HN 0.547 nan 8.150 nan 0.000 0.407 488 T N 3.218 117.811 114.554 0.065 0.000 2.749 488 T HA 0.448 4.798 4.350 0.000 0.000 0.295 488 T C -0.103 174.676 174.700 0.133 0.000 0.936 488 T CA 0.207 62.353 62.100 0.076 0.000 1.060 488 T CB -0.204 68.705 68.868 0.069 0.000 0.904 488 T HN 0.409 nan 8.240 nan 0.000 0.500 489 L N 6.556 127.832 121.223 0.090 0.000 2.264 489 L HA 0.348 4.689 4.340 0.000 0.000 0.287 489 L C -2.209 174.720 176.870 0.098 0.000 1.039 489 L CA -2.385 52.523 54.840 0.113 0.000 0.829 489 L CB 0.679 42.786 42.059 0.079 0.000 1.211 489 L HN 0.290 nan 8.230 nan 0.000 0.427 490 P HA -0.028 nan 4.420 nan 0.000 0.269 490 P C -0.690 176.673 177.300 0.105 0.000 1.217 490 P CA -0.430 62.725 63.100 0.091 0.000 0.783 490 P CB 0.346 32.102 31.700 0.092 0.000 0.898 491 K N 2.679 123.130 120.400 0.086 0.000 2.527 491 K HA -0.004 4.317 4.320 0.000 0.000 0.278 491 K C -0.185 176.517 176.600 0.171 0.000 0.981 491 K CA -0.256 56.089 56.287 0.098 0.000 1.009 491 K CB -0.509 32.033 32.500 0.070 0.000 0.895 491 K HN 0.366 nan 8.250 nan 0.000 0.493 492 L N 1.127 122.467 121.223 0.196 0.000 3.887 492 L HA -0.282 4.058 4.340 0.000 0.000 0.546 492 L C -0.515 176.598 176.870 0.404 0.000 1.196 492 L CA 0.813 55.818 54.840 0.275 0.000 0.777 492 L CB -1.939 40.316 42.059 0.326 0.000 1.346 492 L HN 0.975 nan 8.230 nan 0.000 0.810 493 S N -0.226 115.674 115.700 0.332 0.000 2.549 493 S HA 0.643 5.113 4.470 0.000 0.000 0.280 493 S C -0.895 173.945 174.600 0.401 0.000 1.109 493 S CA -0.894 57.542 58.200 0.393 0.000 0.905 493 S CB 2.535 65.889 63.200 0.257 0.000 1.081 493 S HN 0.418 nan 8.310 nan 0.000 0.477 494 W N 3.046 124.498 121.300 0.254 0.000 2.433 494 W HA 0.565 5.225 4.660 0.000 0.000 0.315 494 W C -1.833 174.821 176.519 0.225 0.000 1.087 494 W CA -0.505 56.978 57.345 0.230 0.000 1.205 494 W CB 1.073 30.686 29.460 0.255 0.000 1.288 494 W HN 0.847 nan 8.180 nan 0.000 0.504 495 N N 3.579 122.066 118.700 -0.356 0.000 2.249 495 N HA 0.463 5.204 4.740 0.000 0.000 0.296 495 N C -1.550 173.613 175.510 -0.578 0.000 1.051 495 N CA -0.639 52.236 53.050 -0.291 0.000 0.815 495 N CB 2.550 41.023 38.487 -0.023 0.000 1.487 495 N HN 0.086 nan 8.380 nan 0.000 0.475 496 V N 2.402 122.075 119.914 -0.401 0.000 2.380 496 V HA 0.432 4.552 4.120 0.000 0.000 0.286 496 V C -0.520 175.356 176.094 -0.363 0.000 1.015 496 V CA -0.573 61.422 62.300 -0.508 0.000 0.834 496 V CB 0.723 32.275 31.823 -0.451 0.000 1.009 496 V HN 0.610 nan 8.190 nan 0.000 0.428 497 I N 5.212 125.529 120.570 -0.421 0.000 2.307 497 I HA 0.479 4.649 4.170 0.000 0.000 0.289 497 I C 0.381 176.298 176.117 -0.333 0.000 1.021 497 I CA -0.338 60.756 61.300 -0.343 0.000 1.224 497 I CB 0.843 38.611 38.000 -0.388 0.000 1.376 497 I HN 0.446 nan 8.210 nan 0.000 0.470 498 R N 7.157 127.484 120.500 -0.288 0.000 2.294 498 R HA 0.670 5.011 4.340 0.000 0.000 0.319 498 R C -1.022 175.199 176.300 -0.133 0.000 0.984 498 R CA -0.669 55.273 56.100 -0.265 0.000 0.861 498 R CB 1.437 31.526 30.300 -0.351 0.000 1.104 498 R HN 0.533 nan 8.270 nan 0.000 0.451 499 L N 1.560 122.746 121.223 -0.062 0.000 2.334 499 L HA 0.782 5.122 4.340 0.000 0.000 0.276 499 L C 0.566 177.518 176.870 0.137 0.000 1.014 499 L CA -0.784 54.094 54.840 0.065 0.000 0.815 499 L CB 2.099 44.238 42.059 0.134 0.000 1.268 499 L HN 0.756 nan 8.230 nan 0.000 0.428 500 G N 0.805 109.645 108.800 0.067 0.000 2.749 500 G HA2 0.612 4.572 3.960 0.000 0.000 0.300 500 G HA3 0.612 4.572 3.960 0.000 0.000 0.300 500 G C -1.419 173.215 174.900 -0.443 0.000 1.352 500 G CA -0.204 44.813 45.100 -0.140 0.000 0.789 500 G HN 0.846 nan 8.290 nan 0.000 0.509 501 K N 0.000 120.117 120.400 -0.472 0.000 2.780 501 K HA 0.000 4.320 4.320 0.000 0.000 0.191 501 K CA 0.000 56.062 56.287 -0.374 0.000 0.838 501 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 501 K HN 0.000 nan 8.250 nan 0.000 0.543