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 1qw8_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 0.000 176.611 176.600 0.018 0.000 0.988 5 K CA 0.000 56.288 56.287 0.001 0.000 0.838 5 K CB 0.000 32.500 32.500 0.000 0.000 1.064 6 A N 1.653 124.485 122.820 0.019 0.000 2.380 6 A HA 0.821 5.141 4.320 0.000 0.000 0.315 6 A C -0.564 177.025 177.584 0.009 0.000 1.101 6 A CA -0.493 51.560 52.037 0.026 0.000 0.771 6 A CB 1.569 20.594 19.000 0.041 0.000 1.287 6 A HN 0.708 nan 8.150 nan 0.000 0.436 7 T N -1.222 113.334 114.554 0.002 0.000 2.926 7 T HA 0.804 5.154 4.350 0.000 0.000 0.289 7 T C -0.393 174.295 174.700 -0.020 0.000 1.054 7 T CA -0.656 61.438 62.100 -0.009 0.000 1.015 7 T CB 1.547 70.409 68.868 -0.010 0.000 1.167 7 T HN 0.921 nan 8.240 nan 0.000 0.526 8 M N 1.682 121.266 119.600 -0.027 0.000 2.307 8 M HA 0.451 4.931 4.480 0.000 0.000 0.279 8 M C -2.130 174.149 176.300 -0.036 0.000 1.080 8 M CA -0.650 54.626 55.300 -0.041 0.000 0.964 8 M CB 1.612 34.190 32.600 -0.037 0.000 1.825 8 M HN 0.686 nan 8.290 nan 0.000 0.489 9 I N 5.564 126.103 120.570 -0.051 0.000 2.342 9 I HA 0.348 4.518 4.170 0.000 0.000 0.291 9 I C -0.520 175.596 176.117 -0.000 0.000 1.010 9 I CA -0.435 60.848 61.300 -0.028 0.000 1.308 9 I CB 1.179 39.147 38.000 -0.053 0.000 1.400 9 I HN 0.615 nan 8.210 nan 0.000 0.488 10 I N 6.052 126.652 120.570 0.050 0.000 2.442 10 I HA 0.188 4.358 4.170 0.000 0.000 0.279 10 I C -0.199 176.036 176.117 0.195 0.000 1.081 10 I CA -0.354 61.016 61.300 0.116 0.000 1.197 10 I CB 0.756 38.800 38.000 0.075 0.000 1.394 10 I HN 0.515 nan 8.210 nan 0.000 0.488 11 E N 5.725 126.039 120.200 0.191 0.000 2.113 11 E HA 0.161 4.511 4.350 0.000 0.000 0.273 11 E C 0.950 177.611 176.600 0.102 0.000 0.924 11 E CA -0.481 56.010 56.400 0.152 0.000 0.764 11 E CB 1.320 31.245 29.700 0.376 0.000 1.104 11 E HN 0.401 nan 8.360 nan 0.000 0.406 12 K N 3.477 123.759 120.400 -0.196 0.000 2.144 12 K HA -0.220 4.100 4.320 0.000 0.000 0.209 12 K C 0.197 176.758 176.600 -0.064 0.000 1.047 12 K CA 2.097 58.235 56.287 -0.248 0.000 0.927 12 K CB 0.134 32.188 32.500 -0.743 0.000 0.716 12 K HN 0.557 nan 8.250 nan 0.000 0.454 13 D N -0.678 119.654 120.400 -0.113 0.000 2.340 13 D HA -0.024 4.617 4.640 0.000 0.000 0.220 13 D C -0.346 175.830 176.300 -0.207 0.000 1.039 13 D CA 0.507 54.409 54.000 -0.163 0.000 0.866 13 D CB 0.124 40.763 40.800 -0.268 0.000 0.913 13 D HN 0.151 nan 8.370 nan 0.000 0.523 14 F N 1.781 121.750 119.950 0.032 0.000 2.318 14 F HA 0.252 4.779 4.527 0.000 0.000 0.356 14 F C 0.518 176.384 175.800 0.110 0.000 1.109 14 F CA -0.645 57.397 58.000 0.070 0.000 1.234 14 F CB 0.552 39.612 39.000 0.100 0.000 1.545 14 F HN -0.534 nan 8.300 nan 0.000 0.534 15 K N 2.773 123.307 120.400 0.224 0.000 2.164 15 K HA 0.482 4.802 4.320 0.000 0.000 0.258 15 K C 0.569 177.265 176.600 0.160 0.000 0.951 15 K CA -0.668 55.733 56.287 0.190 0.000 0.844 15 K CB 2.571 35.155 32.500 0.139 0.000 1.099 15 K HN 0.429 nan 8.250 nan 0.000 0.435 16 I N 1.136 121.801 120.570 0.159 0.000 2.260 16 I HA 0.007 4.177 4.170 0.000 0.000 0.237 16 I C 0.573 176.751 176.117 0.102 0.000 1.075 16 I CA 0.649 62.020 61.300 0.118 0.000 1.376 16 I CB 0.253 38.324 38.000 0.118 0.000 1.107 16 I HN 0.717 nan 8.210 nan 0.000 0.420 17 A N 0.020 122.905 122.820 0.108 0.000 2.549 17 A HA 0.357 4.677 4.320 0.000 0.000 0.291 17 A C -1.102 176.541 177.584 0.098 0.000 1.034 17 A CA -0.665 51.432 52.037 0.100 0.000 0.655 17 A CB 0.446 19.507 19.000 0.102 0.000 1.299 17 A HN 0.104 nan 8.150 nan 0.000 0.427 18 E N 0.662 120.914 120.200 0.086 0.000 2.415 18 E HA 0.328 4.678 4.350 0.000 0.000 0.263 18 E C -0.489 176.155 176.600 0.073 0.000 0.995 18 E CA 0.286 56.731 56.400 0.076 0.000 0.915 18 E CB 0.094 29.831 29.700 0.060 0.000 0.951 18 E HN 0.396 nan 8.360 nan 0.000 0.449 19 I N 4.195 124.809 120.570 0.073 0.000 2.471 19 I HA 0.022 4.192 4.170 0.000 0.000 0.286 19 I C 0.514 176.652 176.117 0.036 0.000 1.079 19 I CA -0.074 61.256 61.300 0.051 0.000 1.398 19 I CB 0.641 38.688 38.000 0.077 0.000 1.403 19 I HN 0.532 nan 8.210 nan 0.000 0.530 20 D N 7.135 127.538 120.400 0.005 0.000 2.343 20 D HA -0.001 4.639 4.640 0.000 0.000 0.255 20 D C 1.144 177.415 176.300 -0.048 0.000 1.187 20 D CA -0.210 53.789 54.000 -0.002 0.000 0.875 20 D CB 1.120 41.924 40.800 0.007 0.000 1.136 20 D HN 0.566 nan 8.370 nan 0.000 0.469 21 K N 3.509 123.919 120.400 0.017 0.000 2.281 21 K HA -0.143 4.177 4.320 0.000 0.000 0.203 21 K C 1.238 177.849 176.600 0.018 0.000 1.046 21 K CA 0.786 57.123 56.287 0.082 0.000 0.938 21 K CB 0.058 32.630 32.500 0.120 0.000 0.737 21 K HN 0.284 nan 8.250 nan 0.000 0.458 22 R N 1.301 121.785 120.500 -0.028 0.000 2.328 22 R HA 0.004 4.345 4.340 0.000 0.000 0.207 22 R C 2.201 178.454 176.300 -0.077 0.000 1.056 22 R CA 1.049 57.132 56.100 -0.029 0.000 1.016 22 R CB -0.589 29.685 30.300 -0.044 0.000 0.872 22 R HN 0.526 nan 8.270 nan 0.000 0.471 23 I N -2.936 117.488 120.570 -0.244 0.000 3.176 23 I HA -0.137 4.033 4.170 0.000 0.000 0.275 23 I C 0.276 176.203 176.117 -0.318 0.000 1.298 23 I CA 1.071 62.176 61.300 -0.324 0.000 1.445 23 I CB -0.052 37.667 38.000 -0.468 0.000 1.075 23 I HN -0.046 nan 8.210 nan 0.000 0.482 24 Y N 2.373 122.713 120.300 0.068 0.000 2.746 24 Y HA 0.559 5.109 4.550 0.000 0.000 0.312 24 Y C 1.468 177.496 175.900 0.214 0.000 1.117 24 Y CA -0.909 57.220 58.100 0.048 0.000 1.324 24 Y CB -0.559 37.787 38.460 -0.190 0.000 1.173 24 Y HN 0.101 nan 8.280 nan 0.000 0.529 25 G N -0.431 108.548 108.800 0.298 0.000 2.621 25 G HA2 0.430 4.390 3.960 0.000 0.000 0.271 25 G HA3 0.430 4.390 3.960 0.000 0.000 0.271 25 G C -0.083 174.977 174.900 0.267 0.000 1.236 25 G CA 0.004 45.254 45.100 0.251 0.000 0.958 25 G HN 0.263 nan 8.290 nan 0.000 0.512 26 S N -1.951 113.852 115.700 0.171 0.000 3.144 26 S HA 0.789 5.259 4.470 0.000 0.000 0.325 26 S C -2.096 172.632 174.600 0.213 0.000 1.161 26 S CA -0.501 57.752 58.200 0.089 0.000 0.920 26 S CB 1.267 64.451 63.200 -0.028 0.000 1.340 26 S HN 1.056 nan 8.310 nan 0.000 0.681 27 F N 1.250 121.183 119.950 -0.029 0.000 2.651 27 F HA 0.611 5.139 4.527 0.000 0.000 0.327 27 F C -2.231 173.541 175.800 -0.047 0.000 1.133 27 F CA -1.039 56.952 58.000 -0.015 0.000 1.076 27 F CB 0.620 39.595 39.000 -0.042 0.000 1.315 27 F HN 0.486 nan 8.300 nan 0.000 0.499 28 I N 5.151 125.664 120.570 -0.095 0.000 2.447 28 I HA 0.363 4.533 4.170 0.000 0.000 0.287 28 I C -0.665 175.174 176.117 -0.463 0.000 1.023 28 I CA -0.577 60.499 61.300 -0.374 0.000 1.083 28 I CB 2.106 40.030 38.000 -0.128 0.000 1.245 28 I HN 0.632 nan 8.210 nan 0.000 0.434 29 E N 4.914 124.678 120.200 -0.727 0.000 2.222 29 E HA 0.312 4.663 4.350 0.000 0.000 0.267 29 E C -0.570 175.735 176.600 -0.491 0.000 0.963 29 E CA -0.690 55.398 56.400 -0.519 0.000 0.837 29 E CB 1.091 30.476 29.700 -0.525 0.000 1.183 29 E HN 0.537 nan 8.360 nan 0.000 0.403 30 H N 3.609 122.206 119.070 -0.789 0.000 3.224 30 H HA 0.206 4.762 4.556 0.000 0.000 0.265 30 H C -0.631 174.323 175.328 -0.623 0.000 1.461 30 H CA 0.062 55.578 56.048 -0.886 0.000 1.509 30 H CB -0.079 28.706 29.762 -1.627 0.000 1.686 30 H HN 0.227 nan 8.280 nan 0.000 0.514 31 L N 2.198 123.147 121.223 -0.457 0.000 2.505 31 L HA 0.372 4.712 4.340 0.000 0.000 0.266 31 L C 0.676 177.262 176.870 -0.472 0.000 0.954 31 L CA -0.138 54.358 54.840 -0.573 0.000 0.852 31 L CB 1.312 42.834 42.059 -0.894 0.000 1.282 31 L HN 0.763 nan 8.230 nan 0.000 0.403 32 G N 4.341 112.932 108.800 -0.348 0.000 2.660 32 G HA2 -0.362 3.598 3.960 0.000 0.000 0.321 32 G HA3 -0.362 3.598 3.960 0.000 0.000 0.321 32 G C 0.494 175.283 174.900 -0.186 0.000 1.246 32 G CA 0.693 45.641 45.100 -0.254 0.000 1.000 32 G HN 0.734 nan 8.290 nan 0.000 0.550 33 R N 1.206 121.578 120.500 -0.214 0.000 2.515 33 R HA 0.504 4.844 4.340 0.000 0.000 0.294 33 R C 2.421 178.571 176.300 -0.250 0.000 1.021 33 R CA 0.673 56.671 56.100 -0.171 0.000 1.081 33 R CB 0.146 30.364 30.300 -0.136 0.000 1.263 33 R HN 0.558 nan 8.270 nan 0.000 0.557 34 A N 0.564 123.180 122.820 -0.341 0.000 1.902 34 A HA -0.097 4.224 4.320 0.000 0.000 0.217 34 A C 1.954 179.277 177.584 -0.435 0.000 1.181 34 A CA 1.424 53.221 52.037 -0.400 0.000 0.623 34 A CB -0.012 18.704 19.000 -0.474 0.000 0.818 34 A HN 0.117 nan 8.150 nan 0.000 0.443 35 V N -2.237 117.370 119.914 -0.511 0.000 2.484 35 V HA 0.037 4.157 4.120 0.000 0.000 0.236 35 V C 0.423 176.223 176.094 -0.490 0.000 1.062 35 V CA 0.379 62.280 62.300 -0.665 0.000 1.081 35 V CB -0.719 30.417 31.823 -1.145 0.000 0.751 35 V HN 0.501 nan 8.190 nan 0.000 0.484 36 Y N 1.427 121.634 120.300 -0.154 0.000 2.539 36 Y HA 0.559 5.109 4.550 0.000 0.000 0.352 36 Y C 1.205 177.058 175.900 -0.078 0.000 1.004 36 Y CA 0.230 58.307 58.100 -0.037 0.000 1.278 36 Y CB 0.255 38.702 38.460 -0.021 0.000 1.136 36 Y HN 0.383 nan 8.280 nan 0.000 0.528 37 G N 1.442 110.264 108.800 0.037 0.000 2.176 37 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 37 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 37 G C 0.744 175.588 174.900 -0.093 0.000 0.986 37 G CA 0.101 45.185 45.100 -0.027 0.000 0.643 37 G HN 1.030 nan 8.290 nan 0.000 0.522 38 G N 0.611 109.324 108.800 -0.144 0.000 2.508 38 G HA2 0.501 4.461 3.960 0.000 0.000 0.217 38 G HA3 0.501 4.461 3.960 0.000 0.000 0.217 38 G C 1.674 176.450 174.900 -0.207 0.000 2.004 38 G CA 0.541 45.518 45.100 -0.204 0.000 0.750 38 G HN 1.037 nan 8.290 nan 0.000 0.730 39 I N -2.557 117.818 120.570 -0.325 0.000 2.493 39 I HA 0.266 4.437 4.170 0.000 0.000 0.254 39 I C 0.547 176.653 176.117 -0.018 0.000 1.160 39 I CA 0.698 61.760 61.300 -0.397 0.000 1.445 39 I CB 0.096 37.337 38.000 -1.266 0.000 1.086 39 I HN 0.076 nan 8.210 nan 0.000 0.433 40 Y N 2.025 122.239 120.300 -0.144 0.000 2.346 40 Y HA 0.544 5.094 4.550 0.000 0.000 0.332 40 Y C -0.899 174.975 175.900 -0.043 0.000 0.985 40 Y CA -1.404 56.671 58.100 -0.042 0.000 1.112 40 Y CB 1.136 39.538 38.460 -0.096 0.000 1.170 40 Y HN 0.206 nan 8.280 nan 0.000 0.447 41 E N 8.540 128.471 120.200 -0.448 0.000 2.738 41 E HA 0.275 4.625 4.350 0.000 0.000 0.347 41 E C -2.594 173.796 176.600 -0.349 0.000 1.077 41 E CA -1.736 54.458 56.400 -0.343 0.000 0.755 41 E CB 1.307 30.940 29.700 -0.112 0.000 1.576 41 E HN 0.422 nan 8.360 nan 0.000 0.379 42 P HA -0.127 nan 4.420 nan 0.000 0.216 42 P C 1.211 178.430 177.300 -0.136 0.000 1.150 42 P CA 1.552 64.454 63.100 -0.331 0.000 0.843 42 P CB 0.238 31.758 31.700 -0.301 0.000 0.787 43 G N -2.313 106.429 108.800 -0.096 0.000 2.679 43 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 43 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 43 G C 0.279 175.169 174.900 -0.016 0.000 1.137 43 G CA 0.151 45.224 45.100 -0.046 0.000 0.787 43 G HN 0.350 nan 8.290 nan 0.000 0.534 44 H N 0.822 119.845 119.070 -0.079 0.000 2.683 44 H HA 0.267 4.823 4.556 0.000 0.000 0.339 44 H C -0.981 174.328 175.328 -0.031 0.000 1.081 44 H CA -1.415 54.604 56.048 -0.048 0.000 1.432 44 H CB 1.921 31.655 29.762 -0.047 0.000 1.462 44 H HN -0.103 nan 8.280 nan 0.000 0.557 45 P HA -0.148 nan 4.420 nan 0.000 0.222 45 P C 0.240 177.608 177.300 0.113 0.000 1.147 45 P CA 1.312 64.394 63.100 -0.031 0.000 0.790 45 P CB 0.310 31.944 31.700 -0.111 0.000 0.780 46 Q N -0.934 119.075 119.800 0.348 0.000 2.246 46 Q HA 0.339 4.679 4.340 0.000 0.000 0.202 46 Q C 0.453 176.545 176.000 0.152 0.000 0.883 46 Q CA -0.469 55.479 55.803 0.243 0.000 0.952 46 Q CB 0.297 29.179 28.738 0.240 0.000 1.078 46 Q HN 0.121 nan 8.270 nan 0.000 0.493 47 A N 2.116 125.024 122.820 0.148 0.000 2.425 47 A HA 0.198 4.518 4.320 0.000 0.000 0.249 47 A C 0.033 177.660 177.584 0.072 0.000 1.084 47 A CA -0.590 51.491 52.037 0.075 0.000 0.781 47 A CB 0.299 19.314 19.000 0.025 0.000 1.019 47 A HN 0.286 nan 8.150 nan 0.000 0.490 48 D N 0.660 121.118 120.400 0.096 0.000 2.440 48 D HA 0.056 4.697 4.640 0.000 0.000 0.269 48 D C 1.067 177.404 176.300 0.061 0.000 1.249 48 D CA 0.212 54.270 54.000 0.097 0.000 1.055 48 D CB 0.028 40.918 40.800 0.150 0.000 1.104 48 D HN 0.674 nan 8.370 nan 0.000 0.561 49 E N -0.701 119.539 120.200 0.066 0.000 2.267 49 E HA -0.243 4.107 4.350 0.000 0.000 0.197 49 E C 0.626 177.242 176.600 0.028 0.000 0.998 49 E CA 1.246 57.673 56.400 0.045 0.000 0.830 49 E CB -0.704 29.028 29.700 0.053 0.000 0.751 49 E HN 0.490 nan 8.360 nan 0.000 0.491 50 N N -0.233 118.482 118.700 0.024 0.000 2.230 50 N HA 0.191 4.931 4.740 0.000 0.000 0.202 50 N C 0.543 175.878 175.510 -0.291 0.000 1.119 50 N CA 0.270 53.268 53.050 -0.087 0.000 0.851 50 N CB 1.387 39.869 38.487 -0.008 0.000 0.990 50 N HN 0.335 nan 8.380 nan 0.000 0.497 51 G N 0.262 108.951 108.800 -0.185 0.000 2.176 51 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 51 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 51 G C -0.210 174.555 174.900 -0.225 0.000 0.979 51 G CA -0.410 44.525 45.100 -0.275 0.000 0.641 51 G HN 0.185 nan 8.290 nan 0.000 0.530 52 F N 1.750 121.797 119.950 0.161 0.000 2.427 52 F HA 0.521 5.048 4.527 0.000 0.000 0.352 52 F C 1.457 177.300 175.800 0.072 0.000 1.100 52 F CA -0.797 57.305 58.000 0.171 0.000 1.191 52 F CB 0.643 39.816 39.000 0.287 0.000 1.128 52 F HN -0.049 nan 8.300 nan 0.000 0.533 53 R N 2.222 122.846 120.500 0.207 0.000 2.351 53 R HA -0.008 4.332 4.340 0.000 0.000 0.318 53 R C 1.111 177.464 176.300 0.090 0.000 1.055 53 R CA -0.137 55.978 56.100 0.025 0.000 0.968 53 R CB 0.485 30.703 30.300 -0.137 0.000 0.974 53 R HN 0.607 nan 8.270 nan 0.000 0.439 54 Q N 2.505 122.344 119.800 0.065 0.000 2.167 54 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 54 Q C 1.163 177.185 176.000 0.037 0.000 0.970 54 Q CA 2.110 57.952 55.803 0.065 0.000 0.855 54 Q CB 0.117 28.892 28.738 0.062 0.000 0.911 54 Q HN 0.696 nan 8.270 nan 0.000 0.438 55 D N -1.104 119.302 120.400 0.011 0.000 2.144 55 D HA -0.140 4.500 4.640 0.000 0.000 0.199 55 D C 1.706 178.012 176.300 0.009 0.000 0.984 55 D CA 1.309 55.313 54.000 0.008 0.000 0.834 55 D CB -0.689 40.113 40.800 0.003 0.000 0.955 55 D HN 0.224 nan 8.370 nan 0.000 0.465 56 V N 0.840 120.759 119.914 0.009 0.000 2.358 56 V HA -0.171 3.949 4.120 0.000 0.000 0.246 56 V C 2.747 178.905 176.094 0.107 0.000 1.047 56 V CA 1.084 63.413 62.300 0.049 0.000 1.035 56 V CB -0.471 31.378 31.823 0.043 0.000 0.658 56 V HN 0.168 nan 8.190 nan 0.000 0.452 57 I N -0.150 120.485 120.570 0.109 0.000 2.163 57 I HA -0.230 3.940 4.170 0.000 0.000 0.243 57 I C 2.670 178.772 176.117 -0.026 0.000 1.085 57 I CA 1.448 62.755 61.300 0.011 0.000 1.347 57 I CB -0.341 37.634 38.000 -0.041 0.000 1.044 57 I HN 0.318 nan 8.210 nan 0.000 0.408 58 E N 0.538 120.740 120.200 0.004 0.000 2.110 58 E HA -0.167 4.183 4.350 0.000 0.000 0.193 58 E C 2.328 178.953 176.600 0.041 0.000 0.988 58 E CA 1.124 57.529 56.400 0.009 0.000 0.804 58 E CB -0.356 29.355 29.700 0.018 0.000 0.745 58 E HN 0.508 nan 8.360 nan 0.000 0.458 59 L N 0.347 121.606 121.223 0.060 0.000 2.083 59 L HA -0.145 4.195 4.340 0.000 0.000 0.209 59 L C 2.462 179.449 176.870 0.195 0.000 1.083 59 L CA 0.667 55.583 54.840 0.126 0.000 0.752 59 L CB -0.323 41.776 42.059 0.066 0.000 0.899 59 L HN -0.008 nan 8.230 nan 0.000 0.433 60 V N -0.380 119.596 119.914 0.103 0.000 2.453 60 V HA -0.238 3.882 4.120 0.000 0.000 0.247 60 V C 2.393 178.484 176.094 -0.005 0.000 1.048 60 V CA 1.531 63.865 62.300 0.057 0.000 1.049 60 V CB -0.419 31.425 31.823 0.034 0.000 0.672 60 V HN 0.374 nan 8.190 nan 0.000 0.457 61 K N -0.040 120.338 120.400 -0.036 0.000 2.097 61 K HA -0.218 4.102 4.320 0.000 0.000 0.206 61 K C 2.211 178.798 176.600 -0.023 0.000 1.049 61 K CA 1.610 57.861 56.287 -0.061 0.000 0.933 61 K CB -0.119 32.338 32.500 -0.073 0.000 0.717 61 K HN 0.523 nan 8.250 nan 0.000 0.442 62 E N 0.846 121.066 120.200 0.034 0.000 2.204 62 E HA -0.136 4.214 4.350 0.000 0.000 0.194 62 E C 1.667 178.269 176.600 0.004 0.000 0.989 62 E CA 0.548 56.984 56.400 0.060 0.000 0.824 62 E CB 0.099 29.896 29.700 0.163 0.000 0.756 62 E HN 0.254 nan 8.360 nan 0.000 0.477 63 L N 0.329 121.532 121.223 -0.033 0.000 2.362 63 L HA -0.084 4.256 4.340 0.000 0.000 0.219 63 L C 0.775 177.577 176.870 -0.113 0.000 1.134 63 L CA 0.648 55.416 54.840 -0.119 0.000 0.807 63 L CB -0.305 41.719 42.059 -0.057 0.000 0.927 63 L HN 0.200 nan 8.230 nan 0.000 0.447 64 Q N -0.355 119.398 119.800 -0.078 0.000 2.453 64 Q HA -0.179 4.161 4.340 0.000 0.000 0.294 64 Q C -0.356 175.620 176.000 -0.040 0.000 1.295 64 Q CA -0.095 55.660 55.803 -0.080 0.000 0.853 64 Q CB -1.729 26.939 28.738 -0.117 0.000 1.193 64 Q HN 0.225 nan 8.270 nan 0.000 0.461 65 V N 1.023 120.942 119.914 0.008 0.000 2.450 65 V HA -0.007 4.113 4.120 0.000 0.000 0.281 65 V C -1.144 174.972 176.094 0.037 0.000 1.019 65 V CA -0.319 62.031 62.300 0.084 0.000 1.062 65 V CB 0.817 32.713 31.823 0.122 0.000 0.979 65 V HN 0.261 nan 8.190 nan 0.000 0.477 66 P HA 0.195 nan 4.420 nan 0.000 0.224 66 P C 0.128 177.440 177.300 0.020 0.000 1.157 66 P CA 0.639 63.755 63.100 0.026 0.000 0.799 66 P CB 0.587 32.315 31.700 0.046 0.000 0.809 67 I N -0.856 119.744 120.570 0.051 0.000 2.656 67 I HA 0.386 4.556 4.170 0.000 0.000 0.292 67 I C -1.699 174.477 176.117 0.098 0.000 1.144 67 I CA -1.234 60.096 61.300 0.050 0.000 1.038 67 I CB 2.106 40.122 38.000 0.027 0.000 1.244 67 I HN -0.365 nan 8.210 nan 0.000 0.420 68 I N 6.837 127.485 120.570 0.131 0.000 2.478 68 I HA 0.447 4.617 4.170 0.000 0.000 0.287 68 I C -0.249 176.018 176.117 0.250 0.000 1.042 68 I CA -0.666 60.771 61.300 0.227 0.000 1.067 68 I CB 1.883 40.082 38.000 0.332 0.000 1.233 68 I HN 0.544 nan 8.210 nan 0.000 0.431 69 R N 5.433 126.080 120.500 0.244 0.000 2.490 69 R HA 0.417 4.757 4.340 0.000 0.000 0.280 69 R C -1.742 174.795 176.300 0.395 0.000 1.077 69 R CA 0.099 56.323 56.100 0.207 0.000 1.065 69 R CB 0.796 31.090 30.300 -0.010 0.000 1.003 69 R HN 0.626 nan 8.270 nan 0.000 0.470 70 Y N 4.546 124.885 120.300 0.065 0.000 2.573 70 Y HA 0.256 4.806 4.550 0.000 0.000 0.328 70 Y C -2.506 173.350 175.900 -0.074 0.000 1.170 70 Y CA -1.635 56.389 58.100 -0.126 0.000 1.078 70 Y CB 2.293 40.377 38.460 -0.626 0.000 1.341 70 Y HN 0.544 nan 8.280 nan 0.000 0.459 71 P HA 0.373 nan 4.420 nan 0.000 0.266 71 P C -0.124 177.018 177.300 -0.263 0.000 1.381 71 P CA 0.766 63.184 63.100 -1.137 0.000 0.940 71 P CB 1.004 31.893 31.700 -1.351 0.000 1.435 72 G N -1.794 107.063 108.800 0.094 0.000 2.356 72 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 72 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 72 G C -0.719 174.349 174.900 0.280 0.000 1.423 72 G CA 0.045 45.356 45.100 0.352 0.000 0.806 72 G HN 0.253 nan 8.290 nan 0.000 0.527 73 G N -0.469 108.500 108.800 0.282 0.000 2.730 73 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 73 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 73 G C 0.598 175.714 174.900 0.360 0.000 1.343 73 G CA 0.397 45.779 45.100 0.470 0.000 0.826 73 G HN 1.147 nan 8.290 nan 0.000 0.582 74 N N -0.481 118.460 118.700 0.401 0.000 2.192 74 N HA -0.135 4.606 4.740 0.000 0.000 0.188 74 N C 2.024 177.656 175.510 0.204 0.000 1.013 74 N CA 1.977 55.175 53.050 0.246 0.000 0.863 74 N CB -0.387 38.161 38.487 0.101 0.000 0.990 74 N HN 0.641 nan 8.380 nan 0.000 0.430 75 F N 1.419 121.488 119.950 0.199 0.000 2.154 75 F HA -0.184 4.343 4.527 0.000 0.000 0.301 75 F C 2.244 178.071 175.800 0.046 0.000 1.087 75 F CA 0.952 59.026 58.000 0.122 0.000 1.274 75 F CB -0.382 38.692 39.000 0.123 0.000 1.009 75 F HN -0.119 nan 8.300 nan 0.000 0.485 76 V N -0.707 119.264 119.914 0.095 0.000 2.759 76 V HA -0.204 3.916 4.120 0.000 0.000 0.256 76 V C 2.164 178.263 176.094 0.008 0.000 1.080 76 V CA 2.205 64.513 62.300 0.013 0.000 1.101 76 V CB -0.492 31.399 31.823 0.112 0.000 0.698 76 V HN 0.432 nan 8.190 nan 0.000 0.477 77 S N 0.088 115.792 115.700 0.006 0.000 2.515 77 S HA 0.041 4.512 4.470 0.000 0.000 0.231 77 S C 1.567 176.153 174.600 -0.023 0.000 0.987 77 S CA 0.925 59.132 58.200 0.012 0.000 0.936 77 S CB 0.190 63.398 63.200 0.013 0.000 0.766 77 S HN 0.752 nan 8.310 nan 0.000 0.528 78 G N -0.631 108.119 108.800 -0.083 0.000 3.377 78 G HA2 0.214 4.174 3.960 0.000 0.000 0.257 78 G HA3 0.214 4.174 3.960 0.000 0.000 0.257 78 G C -0.205 174.627 174.900 -0.114 0.000 1.038 78 G CA -0.234 44.811 45.100 -0.092 0.000 0.809 78 G HN 0.403 nan 8.290 nan 0.000 0.526 79 Y N 2.124 122.232 120.300 -0.320 0.000 2.323 79 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 79 Y C -0.737 175.073 175.900 -0.150 0.000 1.092 79 Y CA -1.942 55.940 58.100 -0.362 0.000 1.150 79 Y CB 0.991 39.129 38.460 -0.537 0.000 1.200 79 Y HN -0.072 nan 8.280 nan 0.000 0.472 80 N N 7.375 125.716 118.700 -0.598 0.000 2.457 80 N HA 0.017 4.757 4.740 0.000 0.000 0.250 80 N C 0.936 175.855 175.510 -0.985 0.000 0.982 80 N CA -0.433 52.246 53.050 -0.618 0.000 0.941 80 N CB 0.513 38.745 38.487 -0.424 0.000 1.120 80 N HN 0.963 nan 8.380 nan 0.000 0.505 81 W N 2.801 123.669 121.300 -0.721 0.000 2.350 81 W HA -0.126 4.534 4.660 0.000 0.000 0.289 81 W C 0.200 176.521 176.519 -0.330 0.000 1.215 81 W CA 0.591 57.612 57.345 -0.540 0.000 1.236 81 W CB -0.376 28.986 29.460 -0.163 0.000 1.130 81 W HN 0.374 nan 8.180 nan 0.000 0.541 82 E N 1.107 120.697 120.200 -1.016 0.000 2.204 82 E HA -0.169 4.181 4.350 0.000 0.000 0.194 82 E C 1.518 177.912 176.600 -0.345 0.000 0.989 82 E CA 1.736 57.640 56.400 -0.828 0.000 0.824 82 E CB -0.479 28.693 29.700 -0.879 0.000 0.756 82 E HN 0.132 nan 8.360 nan 0.000 0.477 83 D N -0.486 119.720 120.400 -0.325 0.000 2.310 83 D HA -0.055 4.585 4.640 0.000 0.000 0.212 83 D C 1.542 177.836 176.300 -0.009 0.000 0.965 83 D CA 1.150 55.059 54.000 -0.151 0.000 0.879 83 D CB -0.134 40.580 40.800 -0.143 0.000 0.921 83 D HN 0.304 nan 8.370 nan 0.000 0.510 84 G N 0.089 108.913 108.800 0.040 0.000 3.277 84 G HA2 0.290 4.250 3.960 0.000 0.000 0.243 84 G HA3 0.290 4.250 3.960 0.000 0.000 0.243 84 G C 0.479 175.475 174.900 0.160 0.000 1.107 84 G CA 0.046 45.264 45.100 0.196 0.000 0.771 84 G HN 0.210 nan 8.290 nan 0.000 0.544 85 V N -3.176 116.781 119.914 0.072 0.000 3.046 85 V HA 0.983 5.104 4.120 0.000 0.000 0.316 85 V C 0.586 176.543 176.094 -0.228 0.000 1.104 85 V CA -0.271 62.034 62.300 0.008 0.000 1.006 85 V CB 1.088 32.998 31.823 0.145 0.000 1.058 85 V HN 1.351 nan 8.190 nan 0.000 0.440 86 G N 2.488 110.917 108.800 -0.619 0.000 2.760 86 G HA2 -0.072 3.888 3.960 0.000 0.000 0.246 86 G HA3 -0.072 3.888 3.960 0.000 0.000 0.246 86 G C -2.921 171.906 174.900 -0.122 0.000 1.359 86 G CA -0.380 44.340 45.100 -0.634 0.000 0.861 86 G HN 0.990 nan 8.290 nan 0.000 0.541 87 P HA 0.175 nan 4.420 nan 0.000 0.265 87 P C 0.941 178.267 177.300 0.044 0.000 1.193 87 P CA -0.039 63.091 63.100 0.050 0.000 0.765 87 P CB 0.577 32.320 31.700 0.072 0.000 0.823 88 K N 3.049 123.483 120.400 0.058 0.000 2.152 88 K HA -0.218 4.102 4.320 0.000 0.000 0.206 88 K C 1.630 178.261 176.600 0.052 0.000 1.048 88 K CA 1.546 57.870 56.287 0.062 0.000 0.933 88 K CB -0.258 32.286 32.500 0.073 0.000 0.721 88 K HN 0.624 nan 8.250 nan 0.000 0.447 89 E N 1.114 121.342 120.200 0.048 0.000 2.204 89 E HA -0.191 4.159 4.350 0.000 0.000 0.194 89 E C 1.091 177.712 176.600 0.035 0.000 0.989 89 E CA 0.900 57.324 56.400 0.040 0.000 0.824 89 E CB 0.214 29.937 29.700 0.038 0.000 0.756 89 E HN 0.171 nan 8.360 nan 0.000 0.477 90 Q N 0.166 119.988 119.800 0.036 0.000 2.360 90 Q HA 0.163 4.503 4.340 0.000 0.000 0.202 90 Q C -0.276 175.737 176.000 0.022 0.000 0.915 90 Q CA 0.094 55.915 55.803 0.030 0.000 0.943 90 Q CB 0.534 29.295 28.738 0.038 0.000 1.064 90 Q HN 0.057 nan 8.270 nan 0.000 0.511 91 R N 2.164 122.682 120.500 0.030 0.000 2.298 91 R HA 0.224 4.564 4.340 0.000 0.000 0.310 91 R C -2.201 174.118 176.300 0.032 0.000 1.068 91 R CA -1.468 54.652 56.100 0.033 0.000 0.957 91 R CB 0.232 30.568 30.300 0.060 0.000 1.003 91 R HN 0.055 nan 8.270 nan 0.000 0.454 92 P HA 0.178 nan 4.420 nan 0.000 0.281 92 P C -0.894 176.429 177.300 0.038 0.000 1.249 92 P CA -0.560 62.550 63.100 0.016 0.000 0.810 92 P CB 0.939 32.635 31.700 -0.008 0.000 1.008 93 R N 2.115 122.632 120.500 0.029 0.000 2.340 93 R HA 0.406 4.746 4.340 0.000 0.000 0.300 93 R C 0.448 176.766 176.300 0.030 0.000 1.069 93 R CA -0.399 55.724 56.100 0.039 0.000 0.984 93 R CB 0.591 30.903 30.300 0.020 0.000 1.003 93 R HN 0.360 nan 8.270 nan 0.000 0.459 94 R N 2.534 123.074 120.500 0.067 0.000 2.750 94 R HA 0.375 4.715 4.340 0.000 0.000 0.281 94 R C -0.573 175.773 176.300 0.076 0.000 0.972 94 R CA -1.014 55.118 56.100 0.055 0.000 0.912 94 R CB 1.411 31.765 30.300 0.090 0.000 1.187 94 R HN 0.497 nan 8.270 nan 0.000 0.464 95 L N 2.255 123.482 121.223 0.007 0.000 2.325 95 L HA 0.147 4.487 4.340 0.000 0.000 0.284 95 L C 0.342 177.329 176.870 0.196 0.000 1.089 95 L CA -0.549 54.315 54.840 0.040 0.000 0.836 95 L CB 0.280 42.176 42.059 -0.272 0.000 1.184 95 L HN 0.455 nan 8.230 nan 0.000 0.444 96 D N 3.954 124.563 120.400 0.348 0.000 2.344 96 D HA 0.113 4.753 4.640 0.000 0.000 0.253 96 D C 0.968 177.467 176.300 0.331 0.000 1.255 96 D CA -0.136 54.059 54.000 0.326 0.000 0.894 96 D CB 0.909 42.003 40.800 0.489 0.000 1.067 96 D HN 0.405 nan 8.370 nan 0.000 0.492 97 L N 3.246 124.590 121.223 0.201 0.000 2.376 97 L HA 0.007 4.347 4.340 0.000 0.000 0.219 97 L C 2.271 179.143 176.870 0.003 0.000 1.133 97 L CA 0.624 55.565 54.840 0.167 0.000 0.816 97 L CB -0.427 41.699 42.059 0.112 0.000 0.933 97 L HN 0.486 nan 8.230 nan 0.000 0.449 98 A N -0.053 122.717 122.820 -0.082 0.000 1.898 98 A HA -0.175 4.145 4.320 0.000 0.000 0.216 98 A C 1.436 178.564 177.584 -0.761 0.000 1.181 98 A CA 1.348 53.120 52.037 -0.441 0.000 0.620 98 A CB -0.535 18.183 19.000 -0.470 0.000 0.819 98 A HN 0.610 nan 8.150 nan 0.000 0.442 99 W N -0.793 120.571 121.300 0.106 0.000 2.653 99 W HA 0.359 5.019 4.660 0.000 0.000 0.391 99 W C 0.042 176.528 176.519 -0.055 0.000 0.962 99 W CA -0.548 56.813 57.345 0.027 0.000 1.900 99 W CB 0.686 30.167 29.460 0.035 0.000 1.176 99 W HN -0.010 nan 8.180 nan 0.000 0.582 100 K N 0.941 121.347 120.400 0.010 0.000 3.278 100 K HA -0.189 4.131 4.320 0.000 0.000 0.270 100 K C -0.416 176.000 176.600 -0.307 0.000 0.955 100 K CA 1.012 57.050 56.287 -0.415 0.000 0.723 100 K CB -2.075 30.056 32.500 -0.614 0.000 1.382 100 K HN 0.151 nan 8.250 nan 0.000 0.461 101 S N -0.615 115.213 115.700 0.213 0.000 2.599 101 S HA 0.550 5.021 4.470 0.000 0.000 0.294 101 S C -0.037 174.859 174.600 0.493 0.000 1.094 101 S CA -0.921 57.465 58.200 0.310 0.000 0.931 101 S CB 2.762 66.106 63.200 0.240 0.000 1.093 101 S HN 0.083 nan 8.310 nan 0.000 0.488 102 V N 2.396 122.535 119.914 0.375 0.000 2.406 102 V HA 0.344 4.464 4.120 0.000 0.000 0.272 102 V C 0.045 176.256 176.094 0.195 0.000 1.043 102 V CA -0.326 62.131 62.300 0.262 0.000 0.915 102 V CB 0.900 32.827 31.823 0.172 0.000 0.988 102 V HN 0.826 nan 8.190 nan 0.000 0.466 103 E N 3.531 123.870 120.200 0.231 0.000 2.109 103 E HA 0.266 4.616 4.350 0.000 0.000 0.278 103 E C 1.062 177.768 176.600 0.175 0.000 0.954 103 E CA -0.064 56.491 56.400 0.259 0.000 0.779 103 E CB 1.544 31.518 29.700 0.457 0.000 1.093 103 E HN 0.769 nan 8.360 nan 0.000 0.401 104 T N 1.530 116.124 114.554 0.067 0.000 3.055 104 T HA -0.028 4.322 4.350 0.000 0.000 0.265 104 T C 0.404 175.189 174.700 0.140 0.000 1.111 104 T CA 0.460 62.589 62.100 0.048 0.000 1.118 104 T CB -0.305 68.523 68.868 -0.067 0.000 0.909 104 T HN 0.620 nan 8.240 nan 0.000 0.501 105 N N 1.101 119.962 118.700 0.269 0.000 2.741 105 N HA -0.207 4.533 4.740 0.000 0.000 0.251 105 N C 0.673 176.350 175.510 0.279 0.000 1.112 105 N CA 1.067 54.320 53.050 0.337 0.000 0.750 105 N CB -1.336 37.313 38.487 0.270 0.000 1.119 105 N HN 0.789 nan 8.380 nan 0.000 0.561 106 E N -0.115 120.244 120.200 0.264 0.000 2.118 106 E HA -0.094 4.256 4.350 0.000 0.000 0.195 106 E C 0.358 177.056 176.600 0.163 0.000 0.992 106 E CA 0.796 57.325 56.400 0.215 0.000 0.804 106 E CB 0.238 30.079 29.700 0.236 0.000 0.741 106 E HN 0.259 nan 8.360 nan 0.000 0.458 107 I N 0.951 121.668 120.570 0.246 0.000 2.336 107 I HA 0.337 4.507 4.170 0.000 0.000 0.292 107 I C 0.698 177.022 176.117 0.346 0.000 0.991 107 I CA -0.097 61.256 61.300 0.088 0.000 1.227 107 I CB 0.909 38.775 38.000 -0.224 0.000 1.366 107 I HN 0.058 nan 8.210 nan 0.000 0.466 108 G N 4.684 113.667 108.800 0.305 0.000 3.176 108 G HA2 0.474 4.435 3.960 0.000 0.000 0.272 108 G HA3 0.474 4.435 3.960 0.000 0.000 0.272 108 G C 0.575 175.707 174.900 0.386 0.000 1.349 108 G CA -0.539 44.798 45.100 0.395 0.000 0.953 108 G HN 0.528 nan 8.290 nan 0.000 0.559 109 L N -1.278 120.191 121.223 0.409 0.000 2.083 109 L HA 0.047 4.387 4.340 0.000 0.000 0.209 109 L C 1.858 178.822 176.870 0.157 0.000 1.083 109 L CA 2.004 57.070 54.840 0.378 0.000 0.752 109 L CB -0.715 41.568 42.059 0.374 0.000 0.899 109 L HN 0.316 nan 8.230 nan 0.000 0.433 110 N N 0.607 119.370 118.700 0.106 0.000 2.188 110 N HA -0.167 4.573 4.740 0.000 0.000 0.184 110 N C 1.831 177.321 175.510 -0.034 0.000 1.018 110 N CA 1.703 54.650 53.050 -0.171 0.000 0.858 110 N CB -0.192 38.008 38.487 -0.478 0.000 0.989 110 N HN 0.574 nan 8.380 nan 0.000 0.426 111 E N 0.146 120.433 120.200 0.146 0.000 2.107 111 E HA -0.047 4.303 4.350 0.000 0.000 0.191 111 E C 1.548 178.276 176.600 0.214 0.000 0.982 111 E CA 0.358 56.916 56.400 0.264 0.000 0.809 111 E CB -0.308 29.521 29.700 0.215 0.000 0.756 111 E HN 0.266 nan 8.360 nan 0.000 0.459 112 F N 0.617 120.534 119.950 -0.055 0.000 2.171 112 F HA -0.210 4.317 4.527 0.000 0.000 0.300 112 F C 1.858 177.534 175.800 -0.208 0.000 1.090 112 F CA 1.171 59.011 58.000 -0.267 0.000 1.293 112 F CB 0.042 38.554 39.000 -0.813 0.000 1.013 112 F HN 0.008 nan 8.300 nan 0.000 0.486 113 M N -0.142 119.346 119.600 -0.186 0.000 2.175 113 M HA -0.188 4.292 4.480 0.000 0.000 0.264 113 M C 1.796 177.980 176.300 -0.194 0.000 1.063 113 M CA 1.325 56.464 55.300 -0.268 0.000 1.119 113 M CB -1.360 30.952 32.600 -0.479 0.000 1.377 113 M HN 0.094 nan 8.290 nan 0.000 0.415 114 D N -0.903 119.466 120.400 -0.051 0.000 2.097 114 D HA -0.204 4.436 4.640 0.000 0.000 0.195 114 D C 1.757 177.910 176.300 -0.244 0.000 0.989 114 D CA 1.081 55.096 54.000 0.026 0.000 0.827 114 D CB -0.370 40.605 40.800 0.292 0.000 0.966 114 D HN 0.536 nan 8.370 nan 0.000 0.456 115 W N 1.936 122.800 121.300 -0.727 0.000 2.355 115 W HA -0.101 4.560 4.660 0.000 0.000 0.309 115 W C 2.407 178.473 176.519 -0.755 0.000 1.206 115 W CA 2.274 58.956 57.345 -1.105 0.000 1.284 115 W CB -0.378 28.217 29.460 -1.443 0.000 1.145 115 W HN -0.042 nan 8.180 nan 0.000 0.502 116 A N 0.553 122.911 122.820 -0.769 0.000 1.908 116 A HA -0.261 4.059 4.320 0.000 0.000 0.218 116 A C 2.025 179.266 177.584 -0.572 0.000 1.181 116 A CA 2.148 53.736 52.037 -0.748 0.000 0.627 116 A CB -1.054 17.646 19.000 -0.499 0.000 0.818 116 A HN 0.416 nan 8.150 nan 0.000 0.445 117 K N -1.005 119.150 120.400 -0.408 0.000 2.074 117 K HA -0.183 4.137 4.320 0.000 0.000 0.209 117 K C 1.971 178.370 176.600 -0.335 0.000 1.048 117 K CA 1.907 58.028 56.287 -0.277 0.000 0.926 117 K CB -0.233 32.175 32.500 -0.153 0.000 0.713 117 K HN 0.355 nan 8.250 nan 0.000 0.444 118 M N 0.692 120.017 119.600 -0.458 0.000 2.213 118 M HA -0.107 4.373 4.480 0.000 0.000 0.263 118 M C 2.137 178.154 176.300 -0.473 0.000 1.062 118 M CA 1.246 56.289 55.300 -0.428 0.000 1.105 118 M CB -0.539 31.781 32.600 -0.467 0.000 1.385 118 M HN 0.247 nan 8.290 nan 0.000 0.417 119 V N -3.144 116.363 119.914 -0.680 0.000 3.647 119 V HA 0.507 4.627 4.120 0.000 0.000 0.279 119 V C 1.169 177.039 176.094 -0.375 0.000 1.314 119 V CA 0.537 62.491 62.300 -0.577 0.000 1.125 119 V CB -0.721 30.589 31.823 -0.855 0.000 0.907 119 V HN 0.611 nan 8.190 nan 0.000 0.434 120 G N 0.086 108.690 108.800 -0.327 0.000 2.160 120 G HA2 -0.030 3.930 3.960 0.000 0.000 0.251 120 G HA3 -0.030 3.930 3.960 0.000 0.000 0.251 120 G C 0.217 175.010 174.900 -0.178 0.000 1.008 120 G CA 0.365 45.339 45.100 -0.210 0.000 0.724 120 G HN 1.716 nan 8.290 nan 0.000 0.514 121 A N -0.148 122.537 122.820 -0.224 0.000 2.324 121 A HA 0.783 5.103 4.320 0.000 0.000 0.330 121 A C 0.392 177.904 177.584 -0.119 0.000 1.165 121 A CA 0.172 52.122 52.037 -0.146 0.000 0.813 121 A CB 0.781 19.696 19.000 -0.143 0.000 1.197 121 A HN 1.014 nan 8.150 nan 0.000 0.484 122 E N 0.952 121.115 120.200 -0.061 0.000 2.371 122 E HA 0.502 4.852 4.350 0.000 0.000 0.257 122 E C -1.103 175.486 176.600 -0.017 0.000 1.134 122 E CA -0.596 55.777 56.400 -0.045 0.000 0.919 122 E CB 0.963 30.647 29.700 -0.027 0.000 1.025 122 E HN 0.222 nan 8.360 nan 0.000 0.438 123 V N 2.072 121.972 119.914 -0.024 0.000 2.459 123 V HA 0.154 4.274 4.120 0.000 0.000 0.295 123 V C -0.439 175.612 176.094 -0.071 0.000 1.029 123 V CA -0.998 61.318 62.300 0.026 0.000 0.874 123 V CB 1.305 33.169 31.823 0.068 0.000 0.985 123 V HN 0.749 nan 8.190 nan 0.000 0.438 124 N N 4.466 123.149 118.700 -0.028 0.000 2.645 124 N HA 0.297 5.037 4.740 0.000 0.000 0.233 124 N C -0.573 174.874 175.510 -0.105 0.000 1.058 124 N CA -0.353 52.640 53.050 -0.094 0.000 0.942 124 N CB 0.700 39.165 38.487 -0.037 0.000 1.210 124 N HN 0.654 nan 8.380 nan 0.000 0.512 125 M N 3.223 122.636 119.600 -0.311 0.000 2.185 125 M HA 0.514 4.994 4.480 0.000 0.000 0.357 125 M C -0.504 175.773 176.300 -0.038 0.000 1.260 125 M CA -0.467 54.676 55.300 -0.262 0.000 1.124 125 M CB 0.929 33.113 32.600 -0.693 0.000 1.600 125 M HN 0.523 nan 8.290 nan 0.000 0.467 126 A N 4.974 127.831 122.820 0.062 0.000 2.301 126 A HA 0.695 5.015 4.320 0.000 0.000 0.312 126 A C -0.740 176.974 177.584 0.217 0.000 1.182 126 A CA -0.667 51.460 52.037 0.150 0.000 0.826 126 A CB 0.510 19.569 19.000 0.098 0.000 1.134 126 A HN 1.066 nan 8.150 nan 0.000 0.501 127 V N 0.972 121.037 119.914 0.253 0.000 2.612 127 V HA 0.511 4.631 4.120 0.000 0.000 0.301 127 V C 0.157 176.360 176.094 0.182 0.000 1.046 127 V CA -1.178 61.258 62.300 0.225 0.000 0.946 127 V CB 1.558 33.490 31.823 0.182 0.000 1.003 127 V HN 0.849 nan 8.190 nan 0.000 0.459 128 N N 3.334 122.140 118.700 0.177 0.000 2.431 128 N HA 0.240 4.980 4.740 0.000 0.000 0.265 128 N C -0.169 175.408 175.510 0.112 0.000 1.184 128 N CA -0.009 53.122 53.050 0.135 0.000 0.943 128 N CB 0.596 39.156 38.487 0.121 0.000 1.080 128 N HN 0.864 nan 8.380 nan 0.000 0.477 129 L N 2.759 124.051 121.223 0.115 0.000 3.168 129 L HA 0.351 4.691 4.340 0.000 0.000 0.277 129 L C 1.551 178.476 176.870 0.092 0.000 1.245 129 L CA -0.363 54.547 54.840 0.116 0.000 1.035 129 L CB 0.615 42.787 42.059 0.189 0.000 1.399 129 L HN 0.609 nan 8.230 nan 0.000 0.580 130 G N 0.321 109.157 108.800 0.060 0.000 2.695 130 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 130 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 130 G C 1.422 176.333 174.900 0.019 0.000 1.295 130 G CA 1.115 46.234 45.100 0.032 0.000 0.882 130 G HN 0.289 nan 8.290 nan 0.000 0.570 131 T N -1.297 113.263 114.554 0.009 0.000 3.081 131 T HA 0.361 4.711 4.350 0.000 0.000 0.255 131 T C 1.144 175.844 174.700 -0.000 0.000 1.113 131 T CA 0.029 62.127 62.100 -0.002 0.000 1.082 131 T CB 0.185 69.042 68.868 -0.018 0.000 0.939 131 T HN 0.172 nan 8.240 nan 0.000 0.506 132 R N -0.707 119.802 120.500 0.015 0.000 2.960 132 R HA 0.770 5.110 4.340 0.000 0.000 0.249 132 R C 0.249 176.567 176.300 0.030 0.000 1.192 132 R CA -0.799 55.313 56.100 0.020 0.000 1.035 132 R CB 1.661 31.979 30.300 0.031 0.000 1.234 132 R HN 0.253 nan 8.270 nan 0.000 0.493 133 G N -0.277 108.539 108.800 0.027 0.000 3.000 133 G HA2 0.204 4.164 3.960 0.000 0.000 0.170 133 G HA3 0.204 4.164 3.960 0.000 0.000 0.170 133 G C 0.536 175.439 174.900 0.006 0.000 1.160 133 G CA -0.337 44.772 45.100 0.014 0.000 0.945 133 G HN 0.611 nan 8.290 nan 0.000 0.593 134 I N -1.195 119.367 120.570 -0.013 0.000 2.500 134 I HA 0.130 4.300 4.170 0.000 0.000 0.252 134 I C 1.742 177.850 176.117 -0.014 0.000 1.142 134 I CA 2.309 63.591 61.300 -0.031 0.000 1.451 134 I CB -0.131 37.839 38.000 -0.050 0.000 1.093 134 I HN 0.342 nan 8.210 nan 0.000 0.430 135 D N 1.878 122.283 120.400 0.009 0.000 2.117 135 D HA -0.133 4.507 4.640 0.000 0.000 0.198 135 D C 2.239 178.563 176.300 0.039 0.000 0.982 135 D CA 1.833 55.850 54.000 0.027 0.000 0.828 135 D CB 0.082 40.905 40.800 0.039 0.000 0.967 135 D HN 0.450 nan 8.370 nan 0.000 0.464 136 A N 0.196 123.055 122.820 0.065 0.000 2.015 136 A HA 0.107 4.428 4.320 0.000 0.000 0.219 136 A C 2.280 179.921 177.584 0.095 0.000 1.163 136 A CA 1.856 53.987 52.037 0.156 0.000 0.646 136 A CB -0.803 18.303 19.000 0.177 0.000 0.806 136 A HN 0.318 nan 8.150 nan 0.000 0.448 137 A N 1.107 123.931 122.820 0.006 0.000 1.855 137 A HA -0.146 4.174 4.320 0.000 0.000 0.215 137 A C 2.222 179.697 177.584 -0.181 0.000 1.191 137 A CA 1.606 53.592 52.037 -0.086 0.000 0.613 137 A CB -0.531 18.419 19.000 -0.083 0.000 0.829 137 A HN 0.697 nan 8.150 nan 0.000 0.442 138 R N -0.469 119.953 120.500 -0.129 0.000 2.096 138 R HA -0.094 4.246 4.340 0.000 0.000 0.235 138 R C 1.520 177.726 176.300 -0.156 0.000 1.127 138 R CA 1.685 57.704 56.100 -0.136 0.000 0.968 138 R CB -0.648 29.623 30.300 -0.049 0.000 0.861 138 R HN 0.372 nan 8.270 nan 0.000 0.440 139 N N 0.999 119.603 118.700 -0.160 0.000 2.188 139 N HA -0.119 4.621 4.740 0.000 0.000 0.184 139 N C 1.654 176.911 175.510 -0.422 0.000 1.018 139 N CA 0.926 53.775 53.050 -0.335 0.000 0.858 139 N CB -0.268 37.948 38.487 -0.452 0.000 0.989 139 N HN 0.165 nan 8.380 nan 0.000 0.426 140 L N 0.917 121.837 121.223 -0.505 0.000 2.056 140 L HA -0.027 4.314 4.340 0.000 0.000 0.207 140 L C 1.927 178.607 176.870 -0.317 0.000 1.078 140 L CA 1.203 55.551 54.840 -0.820 0.000 0.749 140 L CB -0.572 40.974 42.059 -0.856 0.000 0.901 140 L HN -0.108 nan 8.230 nan 0.000 0.433 141 V N -0.143 119.550 119.914 -0.370 0.000 2.407 141 V HA -0.292 3.828 4.120 0.000 0.000 0.248 141 V C 2.585 178.644 176.094 -0.059 0.000 1.055 141 V CA 1.956 64.040 62.300 -0.360 0.000 1.049 141 V CB -0.682 30.764 31.823 -0.628 0.000 0.662 141 V HN 0.605 nan 8.190 nan 0.000 0.455 142 E N -0.504 119.664 120.200 -0.054 0.000 2.051 142 E HA -0.287 4.063 4.350 0.000 0.000 0.192 142 E C 2.231 178.933 176.600 0.170 0.000 0.991 142 E CA 1.760 58.204 56.400 0.074 0.000 0.799 142 E CB -0.308 29.435 29.700 0.071 0.000 0.748 142 E HN 0.679 nan 8.360 nan 0.000 0.449 143 Y N 0.698 121.003 120.300 0.008 0.000 2.128 143 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 143 Y C 2.325 178.275 175.900 0.084 0.000 1.154 143 Y CA 2.028 60.169 58.100 0.070 0.000 1.149 143 Y CB -0.419 37.989 38.460 -0.086 0.000 0.976 143 Y HN 0.207 nan 8.280 nan 0.000 0.505 144 C N 0.065 119.527 119.300 0.271 0.000 2.475 144 C HA -0.037 4.423 4.460 0.000 0.000 0.279 144 C C 2.032 177.137 174.990 0.191 0.000 1.322 144 C CA 1.335 60.539 59.018 0.311 0.000 1.734 144 C CB -0.958 27.093 27.740 0.517 0.000 2.005 144 C HN 0.613 nan 8.230 nan 0.000 0.495 145 N N -1.619 117.202 118.700 0.202 0.000 2.317 145 N HA 0.085 4.825 4.740 0.000 0.000 0.199 145 N C 0.236 175.828 175.510 0.138 0.000 1.145 145 N CA 0.147 53.306 53.050 0.182 0.000 0.882 145 N CB -0.319 38.306 38.487 0.231 0.000 1.113 145 N HN 0.581 nan 8.380 nan 0.000 0.486 146 H N 1.856 120.955 119.070 0.048 0.000 2.722 146 H HA 0.190 4.746 4.556 0.000 0.000 0.328 146 H C -1.517 173.817 175.328 0.010 0.000 1.067 146 H CA -1.302 54.769 56.048 0.038 0.000 1.447 146 H CB 1.386 31.181 29.762 0.054 0.000 1.469 146 H HN -0.061 nan 8.280 nan 0.000 0.544 147 P HA -0.095 nan 4.420 nan 0.000 0.214 147 P C -0.577 176.650 177.300 -0.123 0.000 1.163 147 P CA 1.658 64.635 63.100 -0.205 0.000 0.883 147 P CB 0.347 31.906 31.700 -0.234 0.000 0.788 148 S N -5.584 110.048 115.700 -0.114 0.000 2.656 148 S HA 0.491 4.961 4.470 0.000 0.000 0.265 148 S C 0.429 175.089 174.600 0.101 0.000 1.110 148 S CA -0.099 58.104 58.200 0.006 0.000 0.821 148 S CB 0.487 63.669 63.200 -0.029 0.000 1.099 148 S HN 0.489 nan 8.310 nan 0.000 0.471 149 G N 0.103 108.956 108.800 0.087 0.000 2.143 149 G HA2 -0.020 3.940 3.960 0.000 0.000 0.249 149 G HA3 -0.020 3.940 3.960 0.000 0.000 0.249 149 G C 0.154 175.131 174.900 0.128 0.000 0.981 149 G CA 0.735 45.894 45.100 0.099 0.000 0.665 149 G HN 2.192 nan 8.290 nan 0.000 0.528 150 S N -1.802 113.983 115.700 0.141 0.000 2.632 150 S HA 0.658 5.129 4.470 0.000 0.000 0.289 150 S C 0.581 175.238 174.600 0.094 0.000 1.115 150 S CA 0.047 58.314 58.200 0.112 0.000 0.889 150 S CB 1.847 65.087 63.200 0.066 0.000 1.116 150 S HN 0.988 nan 8.310 nan 0.000 0.486 151 Y N 1.243 121.532 120.300 -0.018 0.000 2.114 151 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 151 Y C 1.659 177.508 175.900 -0.084 0.000 1.165 151 Y CA 2.037 60.071 58.100 -0.111 0.000 1.148 151 Y CB -0.575 37.730 38.460 -0.258 0.000 0.972 151 Y HN 0.800 nan 8.280 nan 0.000 0.504 152 Y N -0.129 120.280 120.300 0.183 0.000 2.286 152 Y HA -0.156 4.394 4.550 0.000 0.000 0.293 152 Y C 2.980 178.917 175.900 0.062 0.000 1.124 152 Y CA 1.365 59.594 58.100 0.214 0.000 1.178 152 Y CB -0.860 37.839 38.460 0.398 0.000 1.010 152 Y HN 0.282 nan 8.280 nan 0.000 0.536 153 S N -0.379 115.427 115.700 0.175 0.000 2.356 153 S HA -0.183 4.287 4.470 0.000 0.000 0.223 153 S C 1.578 176.134 174.600 -0.073 0.000 1.032 153 S CA 1.553 59.786 58.200 0.055 0.000 1.005 153 S CB -0.553 62.766 63.200 0.199 0.000 0.867 153 S HN 0.336 nan 8.310 nan 0.000 0.449 154 D N 1.392 121.745 120.400 -0.078 0.000 2.218 154 D HA 0.013 4.653 4.640 0.000 0.000 0.204 154 D C 1.817 177.983 176.300 -0.224 0.000 0.976 154 D CA 0.553 54.474 54.000 -0.133 0.000 0.853 154 D CB -0.477 40.253 40.800 -0.117 0.000 0.939 154 D HN 0.320 nan 8.370 nan 0.000 0.481 155 L N 1.011 122.045 121.223 -0.316 0.000 2.017 155 L HA -0.112 4.228 4.340 0.000 0.000 0.208 155 L C 2.291 178.942 176.870 -0.365 0.000 1.073 155 L CA 1.594 56.209 54.840 -0.375 0.000 0.745 155 L CB -0.335 41.560 42.059 -0.274 0.000 0.894 155 L HN -0.138 nan 8.230 nan 0.000 0.432 156 R N -0.276 119.994 120.500 -0.384 0.000 2.091 156 R HA -0.183 4.157 4.340 0.000 0.000 0.238 156 R C 2.321 178.561 176.300 -0.100 0.000 1.136 156 R CA 2.162 57.970 56.100 -0.487 0.000 0.959 156 R CB -0.449 29.299 30.300 -0.919 0.000 0.856 156 R HN 0.464 nan 8.270 nan 0.000 0.437 157 I N 0.721 121.215 120.570 -0.126 0.000 2.163 157 I HA -0.276 3.895 4.170 0.000 0.000 0.243 157 I C 2.557 178.671 176.117 -0.004 0.000 1.085 157 I CA 1.485 62.757 61.300 -0.047 0.000 1.347 157 I CB -0.457 37.504 38.000 -0.064 0.000 1.044 157 I HN 0.280 nan 8.210 nan 0.000 0.408 158 A N -0.283 122.504 122.820 -0.055 0.000 2.019 158 A HA -0.213 4.107 4.320 0.000 0.000 0.219 158 A C 1.931 179.597 177.584 0.136 0.000 1.164 158 A CA 1.449 53.477 52.037 -0.015 0.000 0.644 158 A CB -0.769 18.173 19.000 -0.097 0.000 0.805 158 A HN 0.435 nan 8.150 nan 0.000 0.449 159 H N -1.179 117.994 119.070 0.172 0.000 2.556 159 H HA 0.252 4.809 4.556 0.000 0.000 0.268 159 H C 1.586 177.095 175.328 0.302 0.000 0.996 159 H CA 0.316 56.531 56.048 0.277 0.000 1.157 159 H CB -0.022 29.986 29.762 0.411 0.000 1.355 159 H HN 0.616 nan 8.280 nan 0.000 0.597 160 G N -0.322 108.631 108.800 0.256 0.000 2.154 160 G HA2 -0.219 3.741 3.960 0.000 0.000 0.186 160 G HA3 -0.219 3.741 3.960 0.000 0.000 0.186 160 G C -0.594 174.082 174.900 -0.373 0.000 1.000 160 G CA -0.504 44.564 45.100 -0.053 0.000 0.664 160 G HN 0.344 nan 8.290 nan 0.000 0.513 161 Y N 0.420 120.754 120.300 0.056 0.000 2.787 161 Y HA 0.464 5.014 4.550 0.000 0.000 0.352 161 Y C 1.332 177.184 175.900 -0.080 0.000 1.027 161 Y CA -0.544 57.555 58.100 -0.001 0.000 1.219 161 Y CB 1.193 39.650 38.460 -0.005 0.000 1.110 161 Y HN 0.129 nan 8.280 nan 0.000 0.614 162 K N 0.600 120.997 120.400 -0.005 0.000 2.009 162 K HA -0.106 4.215 4.320 0.000 0.000 0.210 162 K C 0.335 176.915 176.600 -0.034 0.000 1.049 162 K CA 1.308 57.580 56.287 -0.025 0.000 0.929 162 K CB 0.264 32.747 32.500 -0.029 0.000 0.714 162 K HN 0.337 nan 8.250 nan 0.000 0.440 163 E N 1.748 121.937 120.200 -0.019 0.000 2.354 163 E HA 0.134 4.484 4.350 0.000 0.000 0.269 163 E C -2.326 174.233 176.600 -0.068 0.000 1.036 163 E CA -2.584 53.801 56.400 -0.024 0.000 0.876 163 E CB 0.794 30.497 29.700 0.007 0.000 1.009 163 E HN 0.243 nan 8.360 nan 0.000 0.416 164 P HA 0.049 nan 4.420 nan 0.000 0.271 164 P C 0.560 177.836 177.300 -0.041 0.000 1.218 164 P CA -0.071 62.966 63.100 -0.106 0.000 0.780 164 P CB 0.614 32.297 31.700 -0.028 0.000 0.901 165 H N 1.990 121.107 119.070 0.078 0.000 2.456 165 H HA -0.047 4.509 4.556 0.000 0.000 0.296 165 H C 0.416 175.787 175.328 0.072 0.000 1.079 165 H CA 0.833 56.925 56.048 0.073 0.000 1.322 165 H CB -0.271 29.533 29.762 0.070 0.000 1.388 165 H HN 0.516 nan 8.280 nan 0.000 0.538 166 K N 0.402 120.927 120.400 0.208 0.000 3.419 166 K HA -0.182 4.139 4.320 0.000 0.000 0.272 166 K C -0.445 176.257 176.600 0.169 0.000 0.973 166 K CA 0.240 56.631 56.287 0.174 0.000 0.749 166 K CB -2.036 30.532 32.500 0.114 0.000 1.403 166 K HN 0.308 nan 8.250 nan 0.000 0.456 167 I N 1.235 121.927 120.570 0.203 0.000 2.533 167 I HA -0.054 4.117 4.170 0.000 0.000 0.284 167 I C 1.647 177.867 176.117 0.172 0.000 1.109 167 I CA -0.096 61.227 61.300 0.038 0.000 1.412 167 I CB 0.849 38.676 38.000 -0.289 0.000 1.396 167 I HN 0.213 nan 8.210 nan 0.000 0.543 168 K N 3.922 124.366 120.400 0.073 0.000 2.044 168 K HA 0.073 4.393 4.320 0.000 0.000 0.204 168 K C 0.289 177.025 176.600 0.227 0.000 1.045 168 K CA 1.208 57.592 56.287 0.162 0.000 0.951 168 K CB 0.292 32.848 32.500 0.095 0.000 0.738 168 K HN 0.607 nan 8.250 nan 0.000 0.443 169 T N 0.876 115.462 114.554 0.053 0.000 2.786 169 T HA 0.418 4.768 4.350 0.000 0.000 0.283 169 T C -1.420 173.278 174.700 -0.004 0.000 0.992 169 T CA -0.483 61.684 62.100 0.112 0.000 0.954 169 T CB 0.600 69.483 68.868 0.025 0.000 0.934 169 T HN 0.135 nan 8.240 nan 0.000 0.440 170 W N 1.387 122.725 121.300 0.063 0.000 2.736 170 W HA 0.542 5.202 4.660 0.000 0.000 0.335 170 W C -0.455 176.100 176.519 0.061 0.000 1.059 170 W CA -0.959 56.420 57.345 0.057 0.000 1.226 170 W CB 0.962 30.449 29.460 0.045 0.000 1.416 170 W HN 0.506 nan 8.180 nan 0.000 0.505 171 C N 3.307 122.766 119.300 0.265 0.000 2.347 171 C HA 0.382 4.842 4.460 0.000 0.000 0.353 171 C C 0.742 175.871 174.990 0.232 0.000 1.273 171 C CA -0.696 58.443 59.018 0.202 0.000 1.861 171 C CB -0.702 27.114 27.740 0.126 0.000 2.420 171 C HN 0.453 nan 8.230 nan 0.000 0.542 172 L N 5.088 126.444 121.223 0.223 0.000 2.384 172 L HA 0.412 4.752 4.340 0.000 0.000 0.258 172 L C 1.163 178.216 176.870 0.305 0.000 1.266 172 L CA 0.695 55.671 54.840 0.226 0.000 1.162 172 L CB -1.196 40.970 42.059 0.179 0.000 1.375 172 L HN 1.145 nan 8.230 nan 0.000 0.420 173 G N 1.874 110.813 108.800 0.231 0.000 2.760 173 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 173 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 173 G C -0.835 174.148 174.900 0.139 0.000 1.359 173 G CA -0.469 44.746 45.100 0.192 0.000 0.861 173 G HN 0.581 nan 8.290 nan 0.000 0.541 174 N N -0.513 118.240 118.700 0.089 0.000 2.471 174 N HA 0.718 5.458 4.740 0.000 0.000 0.288 174 N C 0.550 176.061 175.510 0.001 0.000 1.220 174 N CA 0.509 53.607 53.050 0.081 0.000 0.893 174 N CB 1.453 40.004 38.487 0.106 0.000 1.256 174 N HN 1.683 nan 8.380 nan 0.000 0.534 175 A N 1.703 124.554 122.820 0.051 0.000 2.553 175 A HA 0.042 4.363 4.320 0.000 0.000 0.258 175 A C 0.836 178.291 177.584 -0.216 0.000 1.069 175 A CA 0.522 52.517 52.037 -0.069 0.000 0.767 175 A CB -0.477 18.564 19.000 0.067 0.000 0.997 175 A HN 0.744 nan 8.150 nan 0.000 0.512 176 M N 1.975 121.379 119.600 -0.327 0.000 2.371 176 M HA 0.004 4.484 4.480 0.000 0.000 0.246 176 M C 0.980 177.150 176.300 -0.217 0.000 1.103 176 M CA 0.467 55.627 55.300 -0.233 0.000 1.010 176 M CB -0.217 32.280 32.600 -0.172 0.000 1.457 176 M HN 0.932 nan 8.290 nan 0.000 0.486 177 D N 0.497 120.502 120.400 -0.660 0.000 2.312 177 D HA -0.033 4.607 4.640 0.000 0.000 0.211 177 D C 0.880 176.892 176.300 -0.481 0.000 0.964 177 D CA 0.445 54.014 54.000 -0.718 0.000 0.877 177 D CB -0.383 39.499 40.800 -1.530 0.000 0.924 177 D HN 0.196 nan 8.370 nan 0.000 0.515 178 G N 1.323 109.629 108.800 -0.824 0.000 2.380 178 G HA2 0.306 4.266 3.960 0.000 0.000 0.262 178 G HA3 0.306 4.266 3.960 0.000 0.000 0.262 178 G C -1.792 172.421 174.900 -1.146 0.000 1.243 178 G CA -1.050 43.105 45.100 -1.575 0.000 0.865 178 G HN -0.042 nan 8.290 nan 0.000 0.513 179 P HA -0.094 nan 4.420 nan 0.000 0.223 179 P C 1.131 178.278 177.300 -0.256 0.000 1.144 179 P CA 0.894 63.676 63.100 -0.530 0.000 0.783 179 P CB 0.074 31.613 31.700 -0.269 0.000 0.771 180 W N -1.180 120.043 121.300 -0.128 0.000 3.256 180 W HA 0.298 4.959 4.660 0.000 0.000 0.269 180 W C 0.446 176.904 176.519 -0.101 0.000 1.310 180 W CA -0.372 56.908 57.345 -0.109 0.000 1.673 180 W CB -1.152 28.239 29.460 -0.115 0.000 1.115 180 W HN -0.151 nan 8.180 nan 0.000 0.686 181 Q N 1.845 121.395 119.800 -0.417 0.000 2.259 181 Q HA 0.338 4.678 4.340 0.000 0.000 0.246 181 Q C -0.218 175.730 176.000 -0.087 0.000 0.920 181 Q CA -0.432 55.225 55.803 -0.244 0.000 0.895 181 Q CB 0.829 29.363 28.738 -0.341 0.000 1.220 181 Q HN 0.302 nan 8.270 nan 0.000 0.439 182 I N 3.107 123.651 120.570 -0.044 0.000 2.598 182 I HA 0.142 4.312 4.170 0.000 0.000 0.284 182 I C 1.087 177.199 176.117 -0.009 0.000 1.140 182 I CA 0.881 62.170 61.300 -0.020 0.000 1.420 182 I CB 0.241 38.228 38.000 -0.022 0.000 1.387 182 I HN 0.942 nan 8.210 nan 0.000 0.553 183 G N 5.010 113.814 108.800 0.008 0.000 2.295 183 G HA2 -0.300 3.661 3.960 0.000 0.000 0.287 183 G HA3 -0.300 3.661 3.960 0.000 0.000 0.287 183 G C 0.465 175.374 174.900 0.014 0.000 1.055 183 G CA 0.042 45.150 45.100 0.013 0.000 0.922 183 G HN 0.940 nan 8.290 nan 0.000 0.503 184 H N 0.387 119.414 119.070 -0.071 0.000 3.152 184 H HA 0.206 4.762 4.556 0.000 0.000 0.319 184 H C 0.155 175.480 175.328 -0.004 0.000 0.994 184 H CA 1.049 57.045 56.048 -0.087 0.000 1.370 184 H CB 0.447 30.127 29.762 -0.137 0.000 1.322 184 H HN 0.414 nan 8.280 nan 0.000 0.590 185 K N 3.178 123.216 120.400 -0.603 0.000 2.422 185 K HA 0.189 4.509 4.320 0.000 0.000 0.251 185 K C -0.085 176.272 176.600 -0.406 0.000 0.933 185 K CA -0.781 55.254 56.287 -0.419 0.000 0.798 185 K CB 1.950 34.432 32.500 -0.031 0.000 1.238 185 K HN 0.782 nan 8.250 nan 0.000 0.428 186 T N -1.196 113.218 114.554 -0.234 0.000 2.734 186 T HA 0.110 4.460 4.350 0.000 0.000 0.314 186 T C 1.372 176.047 174.700 -0.040 0.000 1.057 186 T CA 0.063 62.177 62.100 0.023 0.000 1.047 186 T CB 0.995 69.863 68.868 0.001 0.000 0.991 186 T HN 0.614 nan 8.240 nan 0.000 0.540 187 A N 0.729 123.457 122.820 -0.153 0.000 1.933 187 A HA 0.018 4.338 4.320 0.000 0.000 0.218 187 A C 2.446 179.746 177.584 -0.473 0.000 1.175 187 A CA 1.658 53.274 52.037 -0.703 0.000 0.628 187 A CB -1.223 17.452 19.000 -0.541 0.000 0.814 187 A HN 0.738 nan 8.150 nan 0.000 0.444 188 V N -0.021 119.711 119.914 -0.303 0.000 2.307 188 V HA -0.270 3.850 4.120 0.000 0.000 0.245 188 V C 2.401 178.243 176.094 -0.419 0.000 1.045 188 V CA 2.292 64.352 62.300 -0.401 0.000 1.024 188 V CB -0.914 30.792 31.823 -0.195 0.000 0.651 188 V HN 0.641 nan 8.190 nan 0.000 0.449 189 E N -0.834 119.223 120.200 -0.237 0.000 2.085 189 E HA -0.277 4.073 4.350 0.000 0.000 0.194 189 E C 2.136 178.638 176.600 -0.163 0.000 0.994 189 E CA 1.928 58.225 56.400 -0.172 0.000 0.801 189 E CB -0.284 29.353 29.700 -0.104 0.000 0.743 189 E HN 0.740 nan 8.360 nan 0.000 0.453 190 Y N 0.950 121.098 120.300 -0.254 0.000 2.200 190 Y HA -0.064 4.486 4.550 0.000 0.000 0.290 190 Y C 2.248 178.003 175.900 -0.243 0.000 1.137 190 Y CA 1.618 59.603 58.100 -0.192 0.000 1.163 190 Y CB -0.731 37.665 38.460 -0.106 0.000 0.988 190 Y HN -0.025 nan 8.280 nan 0.000 0.518 191 G N 0.899 109.343 108.800 -0.594 0.000 2.446 191 G HA2 -0.258 3.703 3.960 0.000 0.000 0.217 191 G HA3 -0.258 3.703 3.960 0.000 0.000 0.217 191 G C 1.811 176.422 174.900 -0.482 0.000 1.168 191 G CA 0.880 45.621 45.100 -0.598 0.000 0.771 191 G HN 0.239 nan 8.290 nan 0.000 0.551 192 R N -0.031 120.174 120.500 -0.491 0.000 2.073 192 R HA 0.073 4.413 4.340 0.000 0.000 0.234 192 R C 2.534 178.692 176.300 -0.236 0.000 1.134 192 R CA 0.921 56.854 56.100 -0.278 0.000 0.952 192 R CB -1.011 29.151 30.300 -0.231 0.000 0.850 192 R HN 0.496 nan 8.270 nan 0.000 0.433 193 I N 0.619 121.040 120.570 -0.249 0.000 2.439 193 I HA -0.169 4.001 4.170 0.000 0.000 0.251 193 I C 2.044 178.021 176.117 -0.234 0.000 1.139 193 I CA 1.039 62.228 61.300 -0.184 0.000 1.438 193 I CB -0.093 37.849 38.000 -0.097 0.000 1.085 193 I HN 0.087 nan 8.210 nan 0.000 0.427 194 A N -0.351 122.226 122.820 -0.405 0.000 1.930 194 A HA -0.264 4.056 4.320 0.000 0.000 0.217 194 A C 2.513 179.926 177.584 -0.285 0.000 1.175 194 A CA 1.561 53.357 52.037 -0.402 0.000 0.627 194 A CB -1.434 17.088 19.000 -0.796 0.000 0.815 194 A HN 0.672 nan 8.150 nan 0.000 0.443 195 C N -0.329 118.808 119.300 -0.272 0.000 2.432 195 C HA -0.098 4.363 4.460 0.000 0.000 0.277 195 C C 2.597 177.378 174.990 -0.348 0.000 1.249 195 C CA 1.677 60.550 59.018 -0.241 0.000 1.725 195 C CB -1.030 26.627 27.740 -0.138 0.000 2.028 195 C HN 0.622 nan 8.230 nan 0.000 0.477 196 E N 0.815 120.853 120.200 -0.269 0.000 2.107 196 E HA -0.022 4.328 4.350 0.000 0.000 0.191 196 E C 2.405 178.849 176.600 -0.260 0.000 0.982 196 E CA 1.381 57.627 56.400 -0.257 0.000 0.809 196 E CB -0.792 28.815 29.700 -0.154 0.000 0.756 196 E HN 0.770 nan 8.360 nan 0.000 0.459 197 A N 1.631 124.321 122.820 -0.215 0.000 1.877 197 A HA -0.071 4.249 4.320 0.000 0.000 0.216 197 A C 2.445 179.879 177.584 -0.250 0.000 1.186 197 A CA 2.093 54.017 52.037 -0.188 0.000 0.620 197 A CB -0.699 18.227 19.000 -0.124 0.000 0.822 197 A HN 0.262 nan 8.150 nan 0.000 0.443 198 A N -0.157 122.504 122.820 -0.265 0.000 1.908 198 A HA -0.209 4.112 4.320 0.000 0.000 0.218 198 A C 2.104 179.436 177.584 -0.420 0.000 1.181 198 A CA 2.041 53.915 52.037 -0.272 0.000 0.627 198 A CB -0.467 18.416 19.000 -0.195 0.000 0.818 198 A HN 0.568 nan 8.150 nan 0.000 0.445 199 K N -0.362 119.663 120.400 -0.625 0.000 2.002 199 K HA -0.128 4.193 4.320 0.000 0.000 0.209 199 K C 1.959 177.902 176.600 -1.095 0.000 1.048 199 K CA 1.788 57.453 56.287 -1.037 0.000 0.930 199 K CB -0.531 31.220 32.500 -1.250 0.000 0.714 199 K HN 0.529 nan 8.250 nan 0.000 0.438 200 V N -1.176 118.378 119.914 -0.599 0.000 2.515 200 V HA -0.189 3.932 4.120 0.000 0.000 0.250 200 V C 2.040 178.035 176.094 -0.165 0.000 1.058 200 V CA 1.428 63.612 62.300 -0.193 0.000 1.064 200 V CB -0.633 31.175 31.823 -0.026 0.000 0.675 200 V HN 0.215 nan 8.190 nan 0.000 0.461 201 M N 0.145 119.582 119.600 -0.271 0.000 2.132 201 M HA -0.106 4.375 4.480 0.000 0.000 0.263 201 M C 2.409 178.565 176.300 -0.240 0.000 1.065 201 M CA 2.099 57.220 55.300 -0.299 0.000 1.122 201 M CB -0.455 31.906 32.600 -0.399 0.000 1.365 201 M HN 0.230 nan 8.290 nan 0.000 0.411 202 K N -0.717 119.530 120.400 -0.255 0.000 2.148 202 K HA -0.148 4.172 4.320 0.000 0.000 0.204 202 K C 1.775 178.369 176.600 -0.010 0.000 1.050 202 K CA 0.990 57.181 56.287 -0.160 0.000 0.942 202 K CB -0.040 32.339 32.500 -0.201 0.000 0.724 202 K HN 0.375 nan 8.250 nan 0.000 0.446 203 W N 0.442 121.710 121.300 -0.054 0.000 2.402 203 W HA -0.076 4.584 4.660 0.000 0.000 0.286 203 W C 1.868 178.367 176.519 -0.032 0.000 1.221 203 W CA 0.314 57.638 57.345 -0.035 0.000 1.257 203 W CB -0.845 28.591 29.460 -0.039 0.000 1.120 203 W HN -0.165 nan 8.180 nan 0.000 0.551 204 V N 0.084 120.087 119.914 0.149 0.000 2.307 204 V HA -0.165 3.955 4.120 0.000 0.000 0.245 204 V C 0.237 176.386 176.094 0.091 0.000 1.045 204 V CA 2.130 64.475 62.300 0.075 0.000 1.024 204 V CB -0.529 31.287 31.823 -0.012 0.000 0.651 204 V HN -0.106 nan 8.190 nan 0.000 0.449 205 D N -1.287 119.144 120.400 0.050 0.000 2.336 205 D HA 0.256 4.896 4.640 0.000 0.000 0.248 205 D C -2.294 174.038 176.300 0.054 0.000 1.326 205 D CA -1.880 52.161 54.000 0.069 0.000 0.973 205 D CB 1.816 42.659 40.800 0.071 0.000 1.255 205 D HN 0.058 nan 8.370 nan 0.000 0.558 206 P HA -0.058 nan 4.420 nan 0.000 0.228 206 P C 1.256 178.593 177.300 0.061 0.000 1.151 206 P CA 0.879 64.020 63.100 0.067 0.000 0.770 206 P CB -0.038 31.715 31.700 0.088 0.000 0.786 207 T N -2.774 111.825 114.554 0.074 0.000 3.055 207 T HA -0.008 4.342 4.350 0.000 0.000 0.265 207 T C 1.092 175.855 174.700 0.106 0.000 1.111 207 T CA -0.160 61.990 62.100 0.082 0.000 1.118 207 T CB -1.099 67.821 68.868 0.087 0.000 0.909 207 T HN 0.165 nan 8.240 nan 0.000 0.501 208 I N -0.750 119.889 120.570 0.115 0.000 3.004 208 I HA 0.478 4.648 4.170 0.000 0.000 0.287 208 I C -0.315 175.892 176.117 0.150 0.000 1.144 208 I CA -0.841 60.567 61.300 0.180 0.000 1.353 208 I CB 0.657 38.761 38.000 0.172 0.000 1.417 208 I HN 0.047 nan 8.210 nan 0.000 0.602 209 E N 3.732 124.068 120.200 0.227 0.000 2.244 209 E HA 0.677 5.027 4.350 0.000 0.000 0.266 209 E C -1.322 175.433 176.600 0.258 0.000 0.914 209 E CA -0.877 55.652 56.400 0.214 0.000 0.794 209 E CB 2.715 32.605 29.700 0.316 0.000 1.210 209 E HN 0.491 nan 8.360 nan 0.000 0.414 210 L N 1.343 122.687 121.223 0.201 0.000 2.386 210 L HA 0.501 4.841 4.340 0.000 0.000 0.271 210 L C -0.942 176.072 176.870 0.241 0.000 0.993 210 L CA -1.150 53.807 54.840 0.196 0.000 0.819 210 L CB 2.000 44.108 42.059 0.082 0.000 1.294 210 L HN 0.244 nan 8.230 nan 0.000 0.414 211 V N 3.276 123.333 119.914 0.238 0.000 2.347 211 V HA 0.332 4.452 4.120 0.000 0.000 0.280 211 V C 0.139 176.343 176.094 0.183 0.000 1.021 211 V CA -0.785 61.647 62.300 0.221 0.000 0.847 211 V CB 1.676 33.591 31.823 0.153 0.000 0.990 211 V HN 0.504 nan 8.190 nan 0.000 0.444 212 V N 1.855 121.869 119.914 0.167 0.000 2.686 212 V HA 0.436 4.556 4.120 0.000 0.000 0.295 212 V C 0.318 176.577 176.094 0.275 0.000 1.057 212 V CA -0.807 61.632 62.300 0.232 0.000 1.012 212 V CB 0.991 32.916 31.823 0.171 0.000 1.006 212 V HN 0.847 nan 8.190 nan 0.000 0.477 213 C N 4.522 124.071 119.300 0.415 0.000 2.627 213 C HA 0.612 5.072 4.460 0.000 0.000 0.404 213 C C 1.432 176.666 174.990 0.406 0.000 1.340 213 C CA 0.452 59.632 59.018 0.271 0.000 1.758 213 C CB -0.751 27.035 27.740 0.077 0.000 2.501 213 C HN 1.229 nan 8.230 nan 0.000 0.588 214 G N 3.107 112.034 108.800 0.212 0.000 2.508 214 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 214 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 214 G C 0.000 174.918 174.900 0.030 0.000 1.389 214 G CA -0.297 44.966 45.100 0.272 0.000 1.050 214 G HN 0.743 nan 8.290 nan 0.000 0.522 215 S N -0.912 114.788 115.700 0.001 0.000 2.573 215 S HA 0.163 4.634 4.470 0.000 0.000 0.277 215 S C 1.863 176.488 174.600 0.041 0.000 1.346 215 S CA 0.113 58.208 58.200 -0.176 0.000 1.034 215 S CB 1.380 64.685 63.200 0.175 0.000 0.879 215 S HN 0.772 nan 8.310 nan 0.000 0.528 216 S N 1.131 116.861 115.700 0.051 0.000 2.481 216 S HA -0.001 4.470 4.470 0.000 0.000 0.231 216 S C 0.329 175.130 174.600 0.334 0.000 0.996 216 S CA 0.485 58.890 58.200 0.341 0.000 0.942 216 S CB -0.687 62.755 63.200 0.404 0.000 0.768 216 S HN 0.884 nan 8.310 nan 0.000 0.520 217 N N -0.687 118.125 118.700 0.185 0.000 3.185 217 N HA 0.283 5.023 4.740 0.000 0.000 0.238 217 N C -0.219 175.170 175.510 -0.202 0.000 1.451 217 N CA -1.021 52.055 53.050 0.044 0.000 0.888 217 N CB 0.570 39.083 38.487 0.045 0.000 1.413 217 N HN -0.152 nan 8.380 nan 0.000 0.511 218 R N -0.699 119.420 120.500 -0.635 0.000 2.189 218 R HA 0.103 4.444 4.340 0.000 0.000 0.223 218 R C 0.042 175.956 176.300 -0.642 0.000 1.092 218 R CA 0.967 56.340 56.100 -1.211 0.000 0.989 218 R CB -0.271 29.088 30.300 -1.568 0.000 0.876 218 R HN 0.533 nan 8.270 nan 0.000 0.457 219 N N -0.165 118.354 118.700 -0.302 0.000 2.398 219 N HA -0.008 4.732 4.740 0.000 0.000 0.188 219 N C -0.028 175.475 175.510 -0.011 0.000 1.122 219 N CA 0.351 53.327 53.050 -0.124 0.000 0.866 219 N CB 0.206 38.642 38.487 -0.086 0.000 0.970 219 N HN 0.103 nan 8.380 nan 0.000 0.462 220 M N 0.974 120.592 119.600 0.030 0.000 2.249 220 M HA 0.063 4.543 4.480 0.000 0.000 0.340 220 M C -1.046 175.326 176.300 0.121 0.000 1.166 220 M CA -1.438 53.914 55.300 0.088 0.000 1.115 220 M CB -0.223 32.424 32.600 0.079 0.000 1.606 220 M HN -0.194 nan 8.290 nan 0.000 0.448 221 P HA -0.101 nan 4.420 nan 0.000 0.219 221 P C 0.987 178.368 177.300 0.136 0.000 1.146 221 P CA 1.395 64.555 63.100 0.101 0.000 0.808 221 P CB -0.146 31.598 31.700 0.072 0.000 0.779 222 T N -5.256 109.392 114.554 0.157 0.000 3.144 222 T HA 0.094 4.444 4.350 0.000 0.000 0.249 222 T C 0.379 175.232 174.700 0.255 0.000 1.089 222 T CA -0.541 61.684 62.100 0.208 0.000 0.989 222 T CB -1.045 67.984 68.868 0.269 0.000 0.992 222 T HN -0.137 nan 8.240 nan 0.000 0.540 223 F N 2.743 122.759 119.950 0.110 0.000 2.629 223 F HA 0.347 4.874 4.527 0.000 0.000 0.377 223 F C 1.412 177.307 175.800 0.160 0.000 1.101 223 F CA 0.169 58.243 58.000 0.124 0.000 1.301 223 F CB -0.138 38.900 39.000 0.063 0.000 1.062 223 F HN 0.435 nan 8.300 nan 0.000 0.583 224 A N 3.267 125.528 122.820 -0.931 0.000 1.710 224 A HA -0.394 3.926 4.320 0.000 0.000 0.225 224 A C 2.053 179.528 177.584 -0.182 0.000 0.527 224 A CA 1.322 52.911 52.037 -0.747 0.000 1.123 224 A CB -2.309 16.230 19.000 -0.768 0.000 1.445 224 A HN 0.824 nan 8.150 nan 0.000 0.714 225 E N -0.817 119.349 120.200 -0.058 0.000 2.085 225 E HA -0.244 4.106 4.350 0.000 0.000 0.194 225 E C 1.804 178.474 176.600 0.117 0.000 0.994 225 E CA 1.588 58.018 56.400 0.049 0.000 0.801 225 E CB -0.267 29.481 29.700 0.081 0.000 0.743 225 E HN 0.881 nan 8.360 nan 0.000 0.453 226 W N 1.555 122.855 121.300 0.001 0.000 2.332 226 W HA -0.243 4.417 4.660 0.000 0.000 0.321 226 W C 1.576 178.130 176.519 0.058 0.000 1.219 226 W CA 2.035 59.410 57.345 0.050 0.000 1.277 226 W CB -0.257 29.249 29.460 0.077 0.000 1.161 226 W HN 0.097 nan 8.180 nan 0.000 0.476 227 E N 0.554 120.909 120.200 0.258 0.000 2.110 227 E HA -0.140 4.210 4.350 0.000 0.000 0.193 227 E C 2.389 179.018 176.600 0.048 0.000 0.988 227 E CA 2.026 58.522 56.400 0.161 0.000 0.804 227 E CB -0.876 28.916 29.700 0.153 0.000 0.745 227 E HN 0.267 nan 8.360 nan 0.000 0.458 228 A N 0.163 123.017 122.820 0.056 0.000 1.877 228 A HA -0.195 4.125 4.320 0.000 0.000 0.216 228 A C 2.381 179.974 177.584 0.014 0.000 1.186 228 A CA 2.056 54.143 52.037 0.082 0.000 0.620 228 A CB -1.006 18.113 19.000 0.199 0.000 0.822 228 A HN 0.261 nan 8.150 nan 0.000 0.443 229 T N -0.355 114.192 114.554 -0.011 0.000 2.708 229 T HA -0.113 4.237 4.350 0.000 0.000 0.266 229 T C 1.911 176.600 174.700 -0.018 0.000 1.037 229 T CA 1.603 63.694 62.100 -0.015 0.000 1.146 229 T CB -0.453 68.380 68.868 -0.059 0.000 0.865 229 T HN 0.135 nan 8.240 nan 0.000 0.435 230 V N 1.520 121.322 119.914 -0.186 0.000 2.295 230 V HA -0.125 3.996 4.120 0.000 0.000 0.246 230 V C 2.493 178.562 176.094 -0.041 0.000 1.049 230 V CA 1.533 63.720 62.300 -0.188 0.000 1.024 230 V CB -0.645 31.011 31.823 -0.278 0.000 0.648 230 V HN 0.432 nan 8.190 nan 0.000 0.447 231 L N -0.151 121.065 121.223 -0.011 0.000 2.141 231 L HA -0.178 4.162 4.340 0.000 0.000 0.209 231 L C 2.343 179.237 176.870 0.040 0.000 1.094 231 L CA 1.617 56.482 54.840 0.042 0.000 0.763 231 L CB -0.603 41.511 42.059 0.092 0.000 0.908 231 L HN 0.382 nan 8.230 nan 0.000 0.437 232 D N -0.699 119.673 120.400 -0.047 0.000 2.144 232 D HA -0.213 4.428 4.640 0.000 0.000 0.199 232 D C 2.145 178.322 176.300 -0.205 0.000 0.984 232 D CA 1.286 55.191 54.000 -0.157 0.000 0.834 232 D CB 0.088 40.766 40.800 -0.203 0.000 0.955 232 D HN 0.329 nan 8.370 nan 0.000 0.465 233 H N -1.582 117.437 119.070 -0.086 0.000 2.470 233 H HA 0.058 4.614 4.556 0.000 0.000 0.289 233 H C 1.519 176.819 175.328 -0.047 0.000 1.033 233 H CA 1.709 57.705 56.048 -0.087 0.000 1.331 233 H CB 0.395 30.067 29.762 -0.150 0.000 1.414 233 H HN 0.317 nan 8.280 nan 0.000 0.545 234 T N -3.650 110.942 114.554 0.064 0.000 3.043 234 T HA -0.026 4.324 4.350 0.000 0.000 0.272 234 T C 1.613 176.339 174.700 0.043 0.000 0.990 234 T CA -0.419 61.716 62.100 0.058 0.000 0.897 234 T CB -0.515 68.334 68.868 -0.032 0.000 1.111 234 T HN 0.085 nan 8.240 nan 0.000 0.529 235 Y N 3.307 123.556 120.300 -0.084 0.000 2.069 235 Y HA -0.218 4.332 4.550 0.000 0.000 0.278 235 Y C 1.710 177.509 175.900 -0.168 0.000 1.175 235 Y CA 2.243 60.271 58.100 -0.120 0.000 1.134 235 Y CB -0.323 38.051 38.460 -0.143 0.000 0.965 235 Y HN 0.177 nan 8.280 nan 0.000 0.498 236 D N -1.733 118.632 120.400 -0.059 0.000 2.310 236 D HA -0.122 4.518 4.640 0.000 0.000 0.212 236 D C 1.178 177.206 176.300 -0.454 0.000 0.965 236 D CA 1.518 55.350 54.000 -0.280 0.000 0.879 236 D CB -0.285 40.241 40.800 -0.458 0.000 0.921 236 D HN 0.620 nan 8.370 nan 0.000 0.510 237 H N -1.351 117.662 119.070 -0.095 0.000 2.652 237 H HA 0.203 4.759 4.556 0.000 0.000 0.274 237 H C 0.594 175.835 175.328 -0.145 0.000 1.021 237 H CA -0.320 55.647 56.048 -0.135 0.000 1.187 237 H CB 0.892 30.554 29.762 -0.166 0.000 1.505 237 H HN -0.050 nan 8.280 nan 0.000 0.530 238 V N -2.842 117.017 119.914 -0.092 0.000 3.155 238 V HA 0.381 4.501 4.120 0.000 0.000 0.313 238 V C -0.274 175.687 176.094 -0.223 0.000 1.162 238 V CA -0.775 61.459 62.300 -0.111 0.000 1.048 238 V CB 2.930 34.707 31.823 -0.076 0.000 1.092 238 V HN -0.002 nan 8.190 nan 0.000 0.447 239 D N -1.117 119.152 120.400 -0.218 0.000 2.457 239 D HA 0.230 4.870 4.640 0.000 0.000 0.254 239 D C -0.769 175.077 176.300 -0.758 0.000 1.097 239 D CA 0.940 54.646 54.000 -0.489 0.000 0.870 239 D CB 1.125 41.631 40.800 -0.489 0.000 1.253 239 D HN 0.630 nan 8.370 nan 0.000 0.500 240 Y N 0.220 120.492 120.300 -0.046 0.000 2.562 240 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 240 Y C -0.686 175.198 175.900 -0.027 0.000 1.045 240 Y CA -1.030 57.059 58.100 -0.018 0.000 1.028 240 Y CB 2.382 40.848 38.460 0.009 0.000 1.297 240 Y HN -0.267 nan 8.280 nan 0.000 0.463 241 I N 1.993 122.641 120.570 0.130 0.000 2.530 241 I HA 0.597 4.767 4.170 0.000 0.000 0.297 241 I C -0.380 175.746 176.117 0.015 0.000 1.011 241 I CA -0.425 60.920 61.300 0.075 0.000 1.107 241 I CB 1.309 39.337 38.000 0.048 0.000 1.285 241 I HN 0.757 nan 8.210 nan 0.000 0.436 242 S N 7.052 122.735 115.700 -0.029 0.000 2.646 242 S HA 0.787 5.257 4.470 0.000 0.000 0.276 242 S C -0.801 173.584 174.600 -0.357 0.000 1.222 242 S CA -0.642 57.443 58.200 -0.192 0.000 1.014 242 S CB 1.543 64.612 63.200 -0.218 0.000 0.991 242 S HN 0.419 nan 8.310 nan 0.000 0.533 243 L N 1.322 122.179 121.223 -0.610 0.000 2.371 243 L HA 0.591 4.931 4.340 0.000 0.000 0.262 243 L C -0.675 175.715 176.870 -0.801 0.000 1.006 243 L CA -0.562 53.800 54.840 -0.797 0.000 0.818 243 L CB 1.425 42.672 42.059 -1.353 0.000 1.354 243 L HN 0.888 nan 8.230 nan 0.000 0.415 244 H N 0.315 119.293 119.070 -0.154 0.000 2.637 244 H HA 0.774 5.330 4.556 0.000 0.000 0.363 244 H C -1.138 174.302 175.328 0.187 0.000 1.131 244 H CA -0.731 55.339 56.048 0.037 0.000 1.183 244 H CB 2.395 32.208 29.762 0.084 0.000 1.637 244 H HN 0.473 nan 8.280 nan 0.000 0.531 245 Q N 2.287 122.248 119.800 0.267 0.000 2.281 245 Q HA 0.339 4.679 4.340 0.000 0.000 0.263 245 Q C -2.147 173.633 176.000 -0.367 0.000 0.989 245 Q CA -0.658 55.174 55.803 0.049 0.000 0.852 245 Q CB 1.175 30.073 28.738 0.268 0.000 1.337 245 Q HN 0.560 nan 8.270 nan 0.000 0.418 246 Y N 2.188 122.460 120.300 -0.047 0.000 2.485 246 Y HA 0.703 5.254 4.550 0.000 0.000 0.345 246 Y C -0.916 174.890 175.900 -0.157 0.000 0.998 246 Y CA -0.658 57.433 58.100 -0.014 0.000 1.059 246 Y CB 1.603 40.190 38.460 0.211 0.000 1.234 246 Y HN 0.539 nan 8.280 nan 0.000 0.461 247 Y N -0.126 120.395 120.300 0.368 0.000 2.602 247 Y HA 0.837 5.388 4.550 0.000 0.000 0.342 247 Y C 0.311 176.370 175.900 0.265 0.000 1.029 247 Y CA -1.878 56.364 58.100 0.237 0.000 1.080 247 Y CB 2.424 40.975 38.460 0.152 0.000 1.284 247 Y HN 0.669 nan 8.280 nan 0.000 0.485 248 G N 0.604 109.605 108.800 0.335 0.000 2.720 248 G HA2 0.305 4.265 3.960 0.000 0.000 0.295 248 G HA3 0.305 4.265 3.960 0.000 0.000 0.295 248 G C -1.744 172.825 174.900 -0.551 0.000 1.437 248 G CA -0.887 44.055 45.100 -0.263 0.000 0.886 248 G HN 0.421 nan 8.290 nan 0.000 0.509 249 N N 0.055 117.831 118.700 -1.539 0.000 3.114 249 N HA 0.167 4.907 4.740 0.000 0.000 0.289 249 N C 1.332 176.399 175.510 -0.737 0.000 1.519 249 N CA -0.525 51.869 53.050 -1.093 0.000 1.026 249 N CB 0.396 38.050 38.487 -1.389 0.000 1.306 249 N HN 0.514 nan 8.380 nan 0.000 0.495 250 R N -0.282 119.910 120.500 -0.513 0.000 2.276 250 R HA -0.005 4.335 4.340 0.000 0.000 0.203 250 R C -0.096 176.146 176.300 -0.098 0.000 1.017 250 R CA 0.977 56.948 56.100 -0.215 0.000 1.010 250 R CB 0.233 30.450 30.300 -0.139 0.000 0.900 250 R HN 0.387 nan 8.270 nan 0.000 0.469 251 D N -1.375 118.958 120.400 -0.111 0.000 2.571 251 D HA -0.007 4.633 4.640 0.000 0.000 0.239 251 D C -0.354 175.920 176.300 -0.042 0.000 1.267 251 D CA -0.469 53.499 54.000 -0.053 0.000 0.823 251 D CB -0.277 40.501 40.800 -0.037 0.000 1.056 251 D HN -0.171 nan 8.370 nan 0.000 0.494 252 N N 1.337 119.997 118.700 -0.066 0.000 2.705 252 N HA -0.186 4.555 4.740 0.000 0.000 0.255 252 N C -1.050 174.450 175.510 -0.017 0.000 1.008 252 N CA 1.051 54.077 53.050 -0.041 0.000 0.742 252 N CB -0.873 37.612 38.487 -0.002 0.000 0.906 252 N HN 0.467 nan 8.380 nan 0.000 0.541 253 D N -0.402 119.985 120.400 -0.023 0.000 2.412 253 D HA 0.281 4.921 4.640 0.000 0.000 0.276 253 D C 1.026 177.374 176.300 0.080 0.000 1.196 253 D CA -0.347 53.674 54.000 0.034 0.000 0.905 253 D CB 0.476 41.304 40.800 0.047 0.000 1.081 253 D HN 0.024 nan 8.370 nan 0.000 0.502 254 T N 0.874 115.478 114.554 0.084 0.000 2.699 254 T HA -0.173 4.177 4.350 0.000 0.000 0.268 254 T C 1.845 176.649 174.700 0.172 0.000 1.036 254 T CA 1.780 63.968 62.100 0.146 0.000 1.147 254 T CB 0.086 69.023 68.868 0.115 0.000 0.862 254 T HN 0.496 nan 8.240 nan 0.000 0.446 255 A N 1.550 124.447 122.820 0.128 0.000 1.902 255 A HA -0.126 4.194 4.320 0.000 0.000 0.217 255 A C 2.204 179.951 177.584 0.272 0.000 1.181 255 A CA 1.920 54.044 52.037 0.146 0.000 0.623 255 A CB -0.736 18.307 19.000 0.071 0.000 0.818 255 A HN 0.473 nan 8.150 nan 0.000 0.443 256 N N -1.826 117.009 118.700 0.225 0.000 2.216 256 N HA -0.141 4.599 4.740 0.000 0.000 0.183 256 N C 1.536 177.142 175.510 0.160 0.000 1.017 256 N CA 1.380 54.565 53.050 0.224 0.000 0.861 256 N CB -0.393 38.216 38.487 0.204 0.000 0.986 256 N HN 0.493 nan 8.380 nan 0.000 0.428 257 Y N 1.022 121.325 120.300 0.005 0.000 2.145 257 Y HA -0.005 4.545 4.550 0.000 0.000 0.286 257 Y C 1.719 177.552 175.900 -0.112 0.000 1.145 257 Y CA 1.410 59.472 58.100 -0.062 0.000 1.148 257 Y CB -0.347 38.093 38.460 -0.034 0.000 0.981 257 Y HN 0.074 nan 8.280 nan 0.000 0.507 258 L N -0.557 120.636 121.223 -0.050 0.000 2.376 258 L HA -0.058 4.282 4.340 0.000 0.000 0.219 258 L C 2.444 179.183 176.870 -0.219 0.000 1.133 258 L CA 0.817 55.567 54.840 -0.150 0.000 0.816 258 L CB -0.844 41.224 42.059 0.015 0.000 0.933 258 L HN 0.270 nan 8.230 nan 0.000 0.449 259 A N 0.024 122.680 122.820 -0.272 0.000 2.167 259 A HA 0.000 4.320 4.320 0.000 0.000 0.214 259 A C 2.195 179.234 177.584 -0.908 0.000 1.151 259 A CA 0.477 52.169 52.037 -0.574 0.000 0.735 259 A CB -0.344 18.247 19.000 -0.681 0.000 0.802 259 A HN 0.347 nan 8.150 nan 0.000 0.467 260 L N 0.553 121.329 121.223 -0.745 0.000 2.187 260 L HA -0.207 4.133 4.340 0.000 0.000 0.213 260 L C 2.918 179.441 176.870 -0.578 0.000 1.100 260 L CA 1.429 55.805 54.840 -0.774 0.000 0.765 260 L CB -0.429 41.016 42.059 -1.024 0.000 0.904 260 L HN 0.638 nan 8.230 nan 0.000 0.437 261 S N -0.033 115.413 115.700 -0.423 0.000 2.419 261 S HA -0.177 4.293 4.470 0.000 0.000 0.235 261 S C 1.883 176.406 174.600 -0.128 0.000 1.019 261 S CA 0.857 58.943 58.200 -0.190 0.000 0.982 261 S CB -0.559 62.549 63.200 -0.154 0.000 0.789 261 S HN 0.418 nan 8.310 nan 0.000 0.490 262 L N 1.021 122.092 121.223 -0.254 0.000 2.083 262 L HA -0.109 4.231 4.340 0.000 0.000 0.209 262 L C 3.030 179.928 176.870 0.047 0.000 1.083 262 L CA 2.089 56.848 54.840 -0.134 0.000 0.752 262 L CB -0.773 41.135 42.059 -0.252 0.000 0.899 262 L HN 0.512 nan 8.230 nan 0.000 0.433 263 E N 0.351 120.600 120.200 0.082 0.000 2.072 263 E HA -0.262 4.088 4.350 0.000 0.000 0.191 263 E C 2.354 179.126 176.600 0.286 0.000 0.985 263 E CA 0.995 57.546 56.400 0.251 0.000 0.801 263 E CB -0.029 29.862 29.700 0.317 0.000 0.750 263 E HN 0.342 nan 8.360 nan 0.000 0.452 264 M N 1.110 120.897 119.600 0.311 0.000 2.106 264 M HA -0.223 4.257 4.480 0.000 0.000 0.259 264 M C 2.045 178.526 176.300 0.303 0.000 1.068 264 M CA 1.916 57.454 55.300 0.398 0.000 1.100 264 M CB -0.234 32.538 32.600 0.286 0.000 1.351 264 M HN 0.150 nan 8.290 nan 0.000 0.404 265 D N -0.192 120.338 120.400 0.216 0.000 2.117 265 D HA -0.235 4.405 4.640 0.000 0.000 0.197 265 D C 1.396 177.811 176.300 0.193 0.000 0.987 265 D CA 1.895 56.039 54.000 0.240 0.000 0.829 265 D CB -0.144 40.784 40.800 0.214 0.000 0.961 265 D HN 0.477 nan 8.370 nan 0.000 0.460 266 D N -0.900 119.625 120.400 0.207 0.000 2.117 266 D HA -0.166 4.474 4.640 0.000 0.000 0.198 266 D C 1.952 178.405 176.300 0.255 0.000 0.982 266 D CA 0.459 54.578 54.000 0.197 0.000 0.828 266 D CB -0.378 40.534 40.800 0.187 0.000 0.967 266 D HN 0.104 nan 8.370 nan 0.000 0.464 267 F N 1.298 121.308 119.950 0.100 0.000 2.065 267 F HA -0.146 4.381 4.527 0.000 0.000 0.298 267 F C 1.963 177.803 175.800 0.066 0.000 1.112 267 F CA 1.204 59.258 58.000 0.090 0.000 1.212 267 F CB -0.860 38.186 39.000 0.077 0.000 0.975 267 F HN 0.034 nan 8.300 nan 0.000 0.476 268 I N 0.104 120.658 120.570 -0.027 0.000 2.127 268 I HA -0.349 3.822 4.170 0.000 0.000 0.241 268 I C 2.638 178.632 176.117 -0.204 0.000 1.075 268 I CA 1.601 62.746 61.300 -0.258 0.000 1.334 268 I CB -0.517 37.239 38.000 -0.408 0.000 1.040 268 I HN 0.055 nan 8.210 nan 0.000 0.405 269 R N 0.198 120.614 120.500 -0.141 0.000 2.120 269 R HA -0.118 4.222 4.340 0.000 0.000 0.234 269 R C 2.491 178.812 176.300 0.034 0.000 1.123 269 R CA 1.584 57.655 56.100 -0.048 0.000 0.975 269 R CB -0.328 29.998 30.300 0.042 0.000 0.866 269 R HN 0.296 nan 8.270 nan 0.000 0.446 270 S N 0.122 115.890 115.700 0.113 0.000 2.368 270 S HA -0.080 4.391 4.470 0.000 0.000 0.224 270 S C 2.036 176.710 174.600 0.124 0.000 1.029 270 S CA 1.123 59.426 58.200 0.172 0.000 0.988 270 S CB 0.000 63.417 63.200 0.361 0.000 0.838 270 S HN 0.080 nan 8.310 nan 0.000 0.462 271 V N 1.345 121.316 119.914 0.095 0.000 2.488 271 V HA -0.070 4.050 4.120 0.000 0.000 0.246 271 V C 2.277 178.368 176.094 -0.006 0.000 1.046 271 V CA 0.985 63.304 62.300 0.032 0.000 1.053 271 V CB -0.665 31.123 31.823 -0.059 0.000 0.679 271 V HN 0.303 nan 8.190 nan 0.000 0.458 272 V N 0.737 120.626 119.914 -0.042 0.000 2.282 272 V HA -0.327 3.793 4.120 0.000 0.000 0.249 272 V C 2.768 178.870 176.094 0.012 0.000 1.057 272 V CA 2.283 64.559 62.300 -0.039 0.000 1.032 272 V CB -1.191 30.593 31.823 -0.065 0.000 0.645 272 V HN 0.569 nan 8.190 nan 0.000 0.447 273 A N -0.237 122.602 122.820 0.032 0.000 1.908 273 A HA -0.200 4.120 4.320 0.000 0.000 0.218 273 A C 2.171 179.813 177.584 0.097 0.000 1.181 273 A CA 2.106 54.176 52.037 0.056 0.000 0.627 273 A CB -0.571 18.460 19.000 0.051 0.000 0.818 273 A HN 0.538 nan 8.150 nan 0.000 0.445 274 I N -0.347 120.281 120.570 0.097 0.000 2.226 274 I HA -0.263 3.908 4.170 0.000 0.000 0.245 274 I C 2.957 179.164 176.117 0.150 0.000 1.100 274 I CA 0.982 62.376 61.300 0.157 0.000 1.374 274 I CB -0.362 37.697 38.000 0.099 0.000 1.057 274 I HN 0.357 nan 8.210 nan 0.000 0.413 275 A N 0.466 123.347 122.820 0.103 0.000 1.933 275 A HA -0.237 4.084 4.320 0.000 0.000 0.218 275 A C 1.914 179.585 177.584 0.146 0.000 1.175 275 A CA 2.099 54.212 52.037 0.127 0.000 0.628 275 A CB -0.509 18.532 19.000 0.068 0.000 0.814 275 A HN 0.342 nan 8.150 nan 0.000 0.444 276 D N -2.058 118.404 120.400 0.102 0.000 2.234 276 D HA -0.064 4.576 4.640 0.000 0.000 0.205 276 D C 1.595 177.945 176.300 0.083 0.000 0.962 276 D CA 1.082 55.129 54.000 0.078 0.000 0.855 276 D CB -0.353 40.483 40.800 0.060 0.000 0.951 276 D HN 0.599 nan 8.370 nan 0.000 0.500 277 Y N 1.955 122.248 120.300 -0.011 0.000 2.089 277 Y HA -0.214 4.337 4.550 0.000 0.000 0.282 277 Y C 2.030 177.887 175.900 -0.072 0.000 1.139 277 Y CA 1.135 59.214 58.100 -0.035 0.000 1.123 277 Y CB -0.731 37.714 38.460 -0.026 0.000 0.980 277 Y HN -0.187 nan 8.280 nan 0.000 0.493 278 V N 1.735 121.360 119.914 -0.480 0.000 2.407 278 V HA -0.279 3.841 4.120 0.000 0.000 0.248 278 V C 2.535 178.257 176.094 -0.621 0.000 1.055 278 V CA 2.213 64.124 62.300 -0.648 0.000 1.049 278 V CB -0.855 30.750 31.823 -0.362 0.000 0.662 278 V HN 0.416 nan 8.190 nan 0.000 0.455 279 K N 0.635 120.746 120.400 -0.482 0.000 2.032 279 K HA -0.221 4.099 4.320 0.000 0.000 0.209 279 K C 2.180 178.565 176.600 -0.359 0.000 1.048 279 K CA 1.796 57.747 56.287 -0.560 0.000 0.927 279 K CB -0.333 32.086 32.500 -0.135 0.000 0.712 279 K HN 0.430 nan 8.250 nan 0.000 0.441 280 A N 1.482 124.178 122.820 -0.206 0.000 1.930 280 A HA -0.172 4.149 4.320 0.000 0.000 0.217 280 A C 2.050 179.542 177.584 -0.152 0.000 1.175 280 A CA 1.658 53.621 52.037 -0.123 0.000 0.627 280 A CB -0.467 18.519 19.000 -0.024 0.000 0.815 280 A HN 0.406 nan 8.150 nan 0.000 0.443 281 K N -0.385 119.881 120.400 -0.223 0.000 2.097 281 K HA -0.158 4.162 4.320 0.000 0.000 0.206 281 K C 1.294 177.753 176.600 -0.236 0.000 1.049 281 K CA 1.422 57.577 56.287 -0.221 0.000 0.933 281 K CB -0.033 32.251 32.500 -0.361 0.000 0.717 281 K HN 0.181 nan 8.250 nan 0.000 0.442 282 K N 0.627 120.828 120.400 -0.331 0.000 2.459 282 K HA 0.028 4.348 4.320 0.000 0.000 0.193 282 K C 0.124 176.590 176.600 -0.222 0.000 1.030 282 K CA 0.279 56.385 56.287 -0.302 0.000 1.026 282 K CB 0.072 32.305 32.500 -0.446 0.000 0.809 282 K HN 0.210 nan 8.250 nan 0.000 0.504 283 R N 0.869 121.251 120.500 -0.197 0.000 3.416 283 R HA -0.132 4.208 4.340 0.000 0.000 0.263 283 R C -0.122 176.101 176.300 -0.129 0.000 1.053 283 R CA 0.616 56.636 56.100 -0.134 0.000 0.705 283 R CB -2.342 27.902 30.300 -0.094 0.000 1.124 283 R HN 0.087 nan 8.270 nan 0.000 0.444 284 S N -0.151 115.441 115.700 -0.180 0.000 2.586 284 S HA 0.291 4.761 4.470 0.000 0.000 0.274 284 S C 1.190 175.761 174.600 -0.048 0.000 1.281 284 S CA -0.824 57.305 58.200 -0.118 0.000 1.035 284 S CB 1.058 64.163 63.200 -0.158 0.000 0.962 284 S HN 0.177 nan 8.310 nan 0.000 0.512 285 K N 2.164 122.558 120.400 -0.009 0.000 2.400 285 K HA 0.118 4.439 4.320 0.000 0.000 0.194 285 K C 0.462 177.086 176.600 0.040 0.000 1.033 285 K CA 0.281 56.573 56.287 0.009 0.000 1.021 285 K CB -0.174 32.327 32.500 0.001 0.000 0.808 285 K HN 0.514 nan 8.250 nan 0.000 0.505 286 K N 1.736 122.183 120.400 0.078 0.000 2.276 286 K HA 0.087 4.407 4.320 0.000 0.000 0.283 286 K C -0.743 175.953 176.600 0.160 0.000 1.044 286 K CA 0.108 56.450 56.287 0.091 0.000 0.944 286 K CB 0.746 33.290 32.500 0.074 0.000 1.012 286 K HN -0.211 nan 8.250 nan 0.000 0.472 287 T N 5.096 119.712 114.554 0.103 0.000 2.799 287 T HA 0.318 4.669 4.350 0.000 0.000 0.286 287 T C 0.007 174.768 174.700 0.100 0.000 0.973 287 T CA -0.628 61.563 62.100 0.151 0.000 1.035 287 T CB 0.528 69.514 68.868 0.197 0.000 0.932 287 T HN 0.378 nan 8.240 nan 0.000 0.469 288 I N 3.780 124.375 120.570 0.042 0.000 2.365 288 I HA 0.278 4.448 4.170 0.000 0.000 0.291 288 I C 0.838 177.016 176.117 0.101 0.000 1.004 288 I CA -0.349 60.897 61.300 -0.091 0.000 1.311 288 I CB 0.772 38.596 38.000 -0.294 0.000 1.401 288 I HN 0.627 nan 8.210 nan 0.000 0.491 289 H N 4.998 123.987 119.070 -0.136 0.000 2.649 289 H HA 0.508 5.064 4.556 0.000 0.000 0.337 289 H C -0.926 174.491 175.328 0.147 0.000 1.282 289 H CA -1.031 55.040 56.048 0.039 0.000 1.333 289 H CB 2.278 32.110 29.762 0.116 0.000 1.787 289 H HN 0.191 nan 8.280 nan 0.000 0.632 290 L N 0.379 121.747 121.223 0.240 0.000 2.325 290 L HA 0.205 4.546 4.340 0.000 0.000 0.278 290 L C 0.213 177.151 176.870 0.115 0.000 1.023 290 L CA -0.035 54.870 54.840 0.109 0.000 0.811 290 L CB 1.739 43.779 42.059 -0.031 0.000 1.249 290 L HN 0.369 nan 8.230 nan 0.000 0.431 291 S N 2.870 118.581 115.700 0.018 0.000 2.594 291 S HA 0.411 4.881 4.470 0.000 0.000 0.322 291 S C -0.454 174.117 174.600 -0.048 0.000 1.085 291 S CA -0.448 57.724 58.200 -0.047 0.000 1.116 291 S CB -0.103 63.027 63.200 -0.116 0.000 0.979 291 S HN 0.424 nan 8.310 nan 0.000 0.465 292 F N 4.874 124.781 119.950 -0.072 0.000 2.640 292 F HA 0.188 4.715 4.527 0.000 0.000 0.354 292 F C 1.009 176.851 175.800 0.071 0.000 1.213 292 F CA -0.548 57.422 58.000 -0.050 0.000 1.314 292 F CB 0.246 39.197 39.000 -0.081 0.000 1.679 292 F HN 0.693 nan 8.300 nan 0.000 0.622 293 D N 0.069 120.570 120.400 0.169 0.000 2.328 293 D HA -0.024 4.616 4.640 0.000 0.000 0.226 293 D C -0.341 176.052 176.300 0.154 0.000 1.066 293 D CA 0.274 54.348 54.000 0.123 0.000 0.861 293 D CB -0.051 40.732 40.800 -0.027 0.000 0.912 293 D HN 0.418 nan 8.370 nan 0.000 0.521 294 E N 0.514 120.948 120.200 0.389 0.000 2.274 294 E HA 0.368 4.718 4.350 0.000 0.000 0.269 294 E C -1.080 175.669 176.600 0.249 0.000 0.891 294 E CA -0.908 55.645 56.400 0.255 0.000 0.784 294 E CB 1.775 31.585 29.700 0.183 0.000 1.225 294 E HN 0.312 nan 8.360 nan 0.000 0.412 295 W N 2.933 124.207 121.300 -0.043 0.000 3.372 295 W HA 0.715 5.376 4.660 0.000 0.000 0.315 295 W C -1.417 175.039 176.519 -0.105 0.000 1.223 295 W CA -0.580 56.650 57.345 -0.191 0.000 1.202 295 W CB 1.390 30.668 29.460 -0.303 0.000 1.367 295 W HN 0.483 nan 8.180 nan 0.000 0.531 296 N N 0.142 118.913 118.700 0.120 0.000 4.016 296 N HA 0.157 4.898 4.740 0.000 0.000 0.227 296 N C -1.973 173.760 175.510 0.372 0.000 1.337 296 N CA -0.515 52.615 53.050 0.134 0.000 0.817 296 N CB 1.954 40.478 38.487 0.062 0.000 1.469 296 N HN 0.271 nan 8.380 nan 0.000 0.448 297 V N 1.653 121.764 119.914 0.329 0.000 2.555 297 V HA 0.349 4.469 4.120 0.000 0.000 0.286 297 V C -0.489 176.025 176.094 0.700 0.000 1.044 297 V CA 0.239 62.857 62.300 0.529 0.000 1.026 297 V CB 0.419 32.565 31.823 0.537 0.000 0.981 297 V HN 0.591 nan 8.190 nan 0.000 0.480 298 W N 8.766 130.314 121.300 0.412 0.000 3.089 298 W HA 0.569 5.229 4.660 0.000 0.000 0.333 298 W C -0.762 175.889 176.519 0.221 0.000 1.053 298 W CA -1.552 55.919 57.345 0.209 0.000 1.257 298 W CB 1.291 30.705 29.460 -0.078 0.000 1.281 298 W HN 0.679 nan 8.180 nan 0.000 0.427 299 Y N 1.504 121.888 120.300 0.140 0.000 2.540 299 Y HA 0.139 4.689 4.550 0.000 0.000 0.306 299 Y C 1.426 177.290 175.900 -0.060 0.000 0.952 299 Y CA 0.686 58.719 58.100 -0.112 0.000 0.928 299 Y CB -0.323 38.031 38.460 -0.177 0.000 1.411 299 Y HN 0.268 nan 8.280 nan 0.000 0.578 300 H N 1.754 120.434 119.070 -0.650 0.000 2.357 300 H HA -0.115 4.441 4.556 0.000 0.000 0.296 300 H C 1.943 177.119 175.328 -0.253 0.000 1.108 300 H CA 2.720 58.398 56.048 -0.617 0.000 1.273 300 H CB 0.017 29.431 29.762 -0.580 0.000 1.367 300 H HN 0.511 nan 8.280 nan 0.000 0.498 301 S N 0.135 115.827 115.700 -0.013 0.000 2.605 301 S HA 0.001 4.471 4.470 0.000 0.000 0.217 301 S C 1.420 176.039 174.600 0.032 0.000 0.958 301 S CA -0.044 58.152 58.200 -0.006 0.000 0.919 301 S CB 0.072 63.251 63.200 -0.036 0.000 0.780 301 S HN 0.311 nan 8.310 nan 0.000 0.507 302 N N 2.740 121.465 118.700 0.042 0.000 2.094 302 N HA -0.105 4.635 4.740 0.000 0.000 0.191 302 N C 1.642 177.155 175.510 0.005 0.000 1.023 302 N CA 1.564 54.629 53.050 0.025 0.000 0.857 302 N CB -0.282 38.186 38.487 -0.032 0.000 1.013 302 N HN 0.492 nan 8.380 nan 0.000 0.426 303 E N 0.622 120.819 120.200 -0.005 0.000 2.051 303 E HA 0.077 4.427 4.350 0.000 0.000 0.189 303 E C 1.986 178.578 176.600 -0.013 0.000 0.979 303 E CA 0.664 57.057 56.400 -0.011 0.000 0.803 303 E CB -0.395 29.299 29.700 -0.011 0.000 0.761 303 E HN 0.294 nan 8.360 nan 0.000 0.451 304 A N 2.020 124.829 122.820 -0.017 0.000 1.917 304 A HA -0.232 4.088 4.320 0.000 0.000 0.219 304 A C 1.787 179.359 177.584 -0.021 0.000 1.182 304 A CA 2.032 54.055 52.037 -0.023 0.000 0.633 304 A CB -0.520 18.460 19.000 -0.034 0.000 0.819 304 A HN 0.085 nan 8.150 nan 0.000 0.448 305 D N -0.350 120.044 120.400 -0.011 0.000 2.178 305 D HA -0.116 4.525 4.640 0.000 0.000 0.201 305 D C 1.822 178.120 176.300 -0.004 0.000 0.980 305 D CA 1.282 55.280 54.000 -0.004 0.000 0.842 305 D CB -0.287 40.531 40.800 0.030 0.000 0.948 305 D HN 0.519 nan 8.370 nan 0.000 0.472 306 K N -0.014 120.383 120.400 -0.006 0.000 2.211 306 K HA -0.055 4.265 4.320 0.000 0.000 0.204 306 K C 1.795 178.382 176.600 -0.021 0.000 1.047 306 K CA 0.572 56.851 56.287 -0.014 0.000 0.935 306 K CB -0.009 32.482 32.500 -0.016 0.000 0.728 306 K HN 0.210 nan 8.250 nan 0.000 0.452 307 L N 0.844 122.054 121.223 -0.022 0.000 2.558 307 L HA 0.079 4.419 4.340 0.000 0.000 0.225 307 L C 0.362 177.214 176.870 -0.030 0.000 1.128 307 L CA -0.297 54.528 54.840 -0.024 0.000 0.868 307 L CB -0.008 42.038 42.059 -0.021 0.000 1.006 307 L HN 0.054 nan 8.230 nan 0.000 0.454 308 I N 1.237 121.786 120.570 -0.034 0.000 2.471 308 I HA 0.050 4.220 4.170 0.000 0.000 0.286 308 I C 0.737 176.817 176.117 -0.060 0.000 1.079 308 I CA 0.060 61.335 61.300 -0.042 0.000 1.398 308 I CB 0.386 38.362 38.000 -0.041 0.000 1.403 308 I HN 0.065 nan 8.210 nan 0.000 0.530 309 E N 8.157 128.323 120.200 -0.056 0.000 2.354 309 E HA 0.262 4.612 4.350 0.000 0.000 0.269 309 E C -2.004 174.513 176.600 -0.138 0.000 1.036 309 E CA -1.702 54.653 56.400 -0.075 0.000 0.876 309 E CB 0.245 29.925 29.700 -0.032 0.000 1.009 309 E HN 0.341 nan 8.360 nan 0.000 0.416 310 P HA 0.023 nan 4.420 nan 0.000 0.274 310 P C -0.490 176.577 177.300 -0.388 0.000 1.237 310 P CA -0.187 62.553 63.100 -0.601 0.000 0.793 310 P CB 0.353 31.415 31.700 -1.064 0.000 0.977 311 W N -2.013 119.316 121.300 0.048 0.000 2.780 311 W HA -0.205 4.455 4.660 0.000 0.000 0.302 311 W C 0.608 177.145 176.519 0.030 0.000 1.172 311 W CA 0.125 57.494 57.345 0.041 0.000 0.574 311 W CB -2.746 26.733 29.460 0.032 0.000 2.226 311 W HN 0.476 nan 8.180 nan 0.000 1.255 312 T N -2.077 112.572 114.554 0.159 0.000 2.847 312 T HA 0.652 5.002 4.350 0.000 0.000 0.279 312 T C 0.131 174.890 174.700 0.099 0.000 0.984 312 T CA -0.676 61.486 62.100 0.102 0.000 0.988 312 T CB 2.201 71.095 68.868 0.043 0.000 1.040 312 T HN 0.007 nan 8.240 nan 0.000 0.528 313 V N 1.767 121.710 119.914 0.050 0.000 2.407 313 V HA 0.580 4.700 4.120 0.000 0.000 0.278 313 V C 0.899 176.990 176.094 -0.005 0.000 1.037 313 V CA -0.065 62.240 62.300 0.008 0.000 0.900 313 V CB -0.046 31.748 31.823 -0.048 0.000 0.983 313 V HN 1.564 nan 8.190 nan 0.000 0.459 314 A N 5.841 128.667 122.820 0.009 0.000 2.519 314 A HA -0.092 4.229 4.320 0.000 0.000 0.297 314 A C -1.518 176.058 177.584 -0.013 0.000 1.472 314 A CA 0.056 52.105 52.037 0.020 0.000 0.739 314 A CB -1.705 17.324 19.000 0.048 0.000 1.096 314 A HN 0.654 nan 8.150 nan 0.000 0.414 315 P HA 0.254 nan 4.420 nan 0.000 0.269 315 P C -2.568 174.685 177.300 -0.078 0.000 1.209 315 P CA -1.311 61.765 63.100 -0.040 0.000 0.776 315 P CB 0.028 31.708 31.700 -0.033 0.000 0.876 316 P HA 0.160 nan 4.420 nan 0.000 0.226 316 P C -0.169 177.051 177.300 -0.133 0.000 1.783 316 P CA 0.207 63.245 63.100 -0.104 0.000 0.980 316 P CB -0.225 31.430 31.700 -0.075 0.000 1.967 317 L N 1.769 122.882 121.223 -0.182 0.000 2.375 317 L HA 0.206 4.546 4.340 0.000 0.000 0.271 317 L C 1.214 177.901 176.870 -0.305 0.000 1.107 317 L CA -0.830 53.878 54.840 -0.220 0.000 0.806 317 L CB 0.328 42.221 42.059 -0.277 0.000 1.146 317 L HN 0.010 nan 8.230 nan 0.000 0.447 318 L N 1.512 122.574 121.223 -0.269 0.000 4.040 318 L HA -0.217 4.123 4.340 0.000 0.000 0.410 318 L C 0.346 177.012 176.870 -0.340 0.000 1.187 318 L CA 0.806 55.425 54.840 -0.368 0.000 0.956 318 L CB -1.548 40.101 42.059 -0.683 0.000 2.022 318 L HN 0.646 nan 8.230 nan 0.000 0.897 319 E N 0.291 120.347 120.200 -0.241 0.000 2.110 319 E HA 0.127 4.477 4.350 0.000 0.000 0.300 319 E C 0.151 176.617 176.600 -0.223 0.000 1.278 319 E CA -0.476 55.788 56.400 -0.227 0.000 1.365 319 E CB -0.082 29.514 29.700 -0.173 0.000 1.283 319 E HN 0.309 nan 8.360 nan 0.000 0.490 320 D N 1.388 121.613 120.400 -0.292 0.000 2.488 320 D HA -0.012 4.628 4.640 0.000 0.000 0.238 320 D C -0.130 175.858 176.300 -0.519 0.000 1.138 320 D CA 0.410 54.174 54.000 -0.393 0.000 0.873 320 D CB 0.662 41.108 40.800 -0.591 0.000 1.183 320 D HN 0.209 nan 8.370 nan 0.000 0.458 321 I N 3.941 124.249 120.570 -0.436 0.000 2.306 321 I HA 0.136 4.307 4.170 0.000 0.000 0.288 321 I C -0.195 175.661 176.117 -0.434 0.000 1.036 321 I CA -0.617 60.492 61.300 -0.317 0.000 1.221 321 I CB -0.363 37.548 38.000 -0.148 0.000 1.385 321 I HN 0.241 nan 8.210 nan 0.000 0.472 322 Y N 5.510 125.821 120.300 0.018 0.000 2.301 322 Y HA 0.212 4.762 4.550 0.000 0.000 0.328 322 Y C 0.961 176.909 175.900 0.081 0.000 1.242 322 Y CA -0.218 57.936 58.100 0.090 0.000 1.323 322 Y CB 0.698 39.254 38.460 0.160 0.000 1.266 322 Y HN 0.634 nan 8.280 nan 0.000 0.527 323 N N -0.031 118.861 118.700 0.320 0.000 2.815 323 N HA 0.187 4.927 4.740 0.000 0.000 0.315 323 N C 0.164 175.864 175.510 0.316 0.000 1.320 323 N CA -0.724 52.473 53.050 0.244 0.000 0.846 323 N CB -0.001 38.590 38.487 0.173 0.000 1.344 323 N HN 0.455 nan 8.380 nan 0.000 0.593 324 F N 0.503 120.539 119.950 0.142 0.000 2.146 324 F HA 0.010 4.537 4.527 0.000 0.000 0.298 324 F C 2.005 177.923 175.800 0.196 0.000 1.096 324 F CA 1.864 59.956 58.000 0.153 0.000 1.275 324 F CB -0.438 38.627 39.000 0.107 0.000 1.008 324 F HN 0.793 nan 8.300 nan 0.000 0.480 325 E N -0.658 119.520 120.200 -0.036 0.000 2.153 325 E HA -0.224 4.126 4.350 0.000 0.000 0.194 325 E C 1.536 178.205 176.600 0.116 0.000 0.988 325 E CA 1.515 57.878 56.400 -0.062 0.000 0.811 325 E CB -0.708 29.097 29.700 0.174 0.000 0.746 325 E HN 0.346 nan 8.360 nan 0.000 0.466 326 D N 1.491 122.059 120.400 0.281 0.000 2.144 326 D HA -0.116 4.525 4.640 0.000 0.000 0.199 326 D C 2.051 178.401 176.300 0.083 0.000 0.984 326 D CA 1.646 55.846 54.000 0.332 0.000 0.834 326 D CB -0.315 40.778 40.800 0.487 0.000 0.955 326 D HN 0.372 nan 8.370 nan 0.000 0.465 327 A N 0.703 123.536 122.820 0.021 0.000 1.933 327 A HA -0.118 4.202 4.320 0.000 0.000 0.218 327 A C 2.385 179.864 177.584 -0.176 0.000 1.175 327 A CA 0.857 52.850 52.037 -0.074 0.000 0.628 327 A CB -0.710 18.313 19.000 0.038 0.000 0.814 327 A HN 0.205 nan 8.150 nan 0.000 0.444 328 L N -1.207 119.878 121.223 -0.230 0.000 2.093 328 L HA -0.142 4.199 4.340 0.000 0.000 0.208 328 L C 2.526 179.336 176.870 -0.099 0.000 1.085 328 L CA 0.975 55.721 54.840 -0.157 0.000 0.755 328 L CB -0.473 41.461 42.059 -0.208 0.000 0.904 328 L HN 0.451 nan 8.230 nan 0.000 0.435 329 L N -0.604 120.538 121.223 -0.135 0.000 2.056 329 L HA -0.119 4.221 4.340 0.000 0.000 0.207 329 L C 2.362 179.180 176.870 -0.086 0.000 1.078 329 L CA 1.532 56.262 54.840 -0.183 0.000 0.749 329 L CB -0.377 41.446 42.059 -0.393 0.000 0.901 329 L HN -0.101 nan 8.230 nan 0.000 0.433 330 V N 0.208 120.096 119.914 -0.044 0.000 2.332 330 V HA -0.244 3.876 4.120 0.000 0.000 0.248 330 V C 2.605 178.651 176.094 -0.081 0.000 1.055 330 V CA 1.837 64.164 62.300 0.045 0.000 1.038 330 V CB -1.529 30.311 31.823 0.027 0.000 0.651 330 V HN 0.645 nan 8.190 nan 0.000 0.450 331 G N -1.349 107.302 108.800 -0.248 0.000 2.440 331 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 331 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 331 G C 1.731 176.663 174.900 0.053 0.000 1.154 331 G CA 1.329 46.215 45.100 -0.357 0.000 0.767 331 G HN 0.546 nan 8.290 nan 0.000 0.552 332 C N 0.441 119.760 119.300 0.033 0.000 2.425 332 C HA 0.055 4.515 4.460 0.000 0.000 0.277 332 C C 3.010 177.954 174.990 -0.078 0.000 1.280 332 C CA 0.997 60.024 59.018 0.015 0.000 1.744 332 C CB -0.864 26.849 27.740 -0.045 0.000 1.989 332 C HN 0.467 nan 8.230 nan 0.000 0.491 333 M N 0.230 119.742 119.600 -0.147 0.000 2.117 333 M HA -0.151 4.330 4.480 0.000 0.000 0.262 333 M C 2.104 178.116 176.300 -0.480 0.000 1.065 333 M CA 1.804 56.907 55.300 -0.328 0.000 1.114 333 M CB -0.488 31.889 32.600 -0.372 0.000 1.361 333 M HN 0.357 nan 8.290 nan 0.000 0.408 334 L N -0.132 120.874 121.223 -0.362 0.000 2.046 334 L HA -0.203 4.137 4.340 0.000 0.000 0.208 334 L C 2.327 179.095 176.870 -0.170 0.000 1.077 334 L CA 1.216 55.891 54.840 -0.275 0.000 0.747 334 L CB -0.508 41.501 42.059 -0.085 0.000 0.896 334 L HN 0.275 nan 8.230 nan 0.000 0.432 335 I N -0.802 119.731 120.570 -0.062 0.000 2.315 335 I HA -0.258 3.913 4.170 0.000 0.000 0.248 335 I C 2.412 178.486 176.117 -0.073 0.000 1.117 335 I CA 1.314 62.601 61.300 -0.022 0.000 1.404 335 I CB -0.376 37.671 38.000 0.078 0.000 1.071 335 I HN 0.249 nan 8.210 nan 0.000 0.419 336 T N 1.200 115.691 114.554 -0.105 0.000 2.777 336 T HA -0.096 4.254 4.350 0.000 0.000 0.266 336 T C 1.918 176.574 174.700 -0.074 0.000 1.040 336 T CA 1.166 63.216 62.100 -0.084 0.000 1.141 336 T CB -0.269 68.555 68.868 -0.073 0.000 0.868 336 T HN 0.227 nan 8.240 nan 0.000 0.444 337 L N 0.358 121.460 121.223 -0.202 0.000 2.017 337 L HA -0.101 4.239 4.340 0.000 0.000 0.208 337 L C 2.717 179.524 176.870 -0.105 0.000 1.073 337 L CA 1.426 56.153 54.840 -0.189 0.000 0.745 337 L CB -0.639 41.199 42.059 -0.368 0.000 0.894 337 L HN 0.277 nan 8.230 nan 0.000 0.432 338 M N 0.208 119.739 119.600 -0.115 0.000 2.149 338 M HA -0.216 4.264 4.480 0.000 0.000 0.261 338 M C 2.162 178.436 176.300 -0.043 0.000 1.064 338 M CA 1.817 57.082 55.300 -0.058 0.000 1.102 338 M CB -0.451 32.135 32.600 -0.025 0.000 1.369 338 M HN 0.252 nan 8.290 nan 0.000 0.408 339 K N -1.046 119.294 120.400 -0.100 0.000 2.439 339 K HA -0.086 4.234 4.320 0.000 0.000 0.197 339 K C 0.575 176.975 176.600 -0.332 0.000 1.041 339 K CA 0.987 57.163 56.287 -0.184 0.000 0.970 339 K CB -0.210 32.152 32.500 -0.229 0.000 0.773 339 K HN 0.438 nan 8.250 nan 0.000 0.479 340 H N 0.133 119.207 119.070 0.006 0.000 2.472 340 H HA 0.335 4.891 4.556 0.000 0.000 0.287 340 H C 1.059 176.394 175.328 0.011 0.000 1.112 340 H CA 0.094 56.149 56.048 0.011 0.000 1.021 340 H CB 0.808 30.571 29.762 0.002 0.000 1.635 340 H HN 0.327 nan 8.280 nan 0.000 0.559 341 A N 1.069 123.936 122.820 0.077 0.000 2.070 341 A HA -0.182 4.138 4.320 0.000 0.000 0.220 341 A C 2.076 179.726 177.584 0.111 0.000 1.159 341 A CA 1.550 53.629 52.037 0.071 0.000 0.656 341 A CB -0.074 18.958 19.000 0.053 0.000 0.800 341 A HN 0.437 nan 8.150 nan 0.000 0.453 342 D N -1.152 119.317 120.400 0.114 0.000 2.219 342 D HA -0.138 4.502 4.640 0.000 0.000 0.205 342 D C 1.569 177.937 176.300 0.113 0.000 0.970 342 D CA 0.924 54.999 54.000 0.125 0.000 0.851 342 D CB -0.196 40.661 40.800 0.095 0.000 0.943 342 D HN 0.358 nan 8.370 nan 0.000 0.488 343 R N -0.381 120.148 120.500 0.048 0.000 2.513 343 R HA 0.249 4.590 4.340 0.000 0.000 0.245 343 R C -0.082 176.236 176.300 0.031 0.000 0.908 343 R CA -0.059 55.945 56.100 -0.161 0.000 1.023 343 R CB 1.015 31.180 30.300 -0.225 0.000 1.338 343 R HN 0.057 nan 8.270 nan 0.000 0.575 344 V N 3.706 123.682 119.914 0.103 0.000 2.348 344 V HA 0.225 4.346 4.120 0.000 0.000 0.270 344 V C 0.822 176.985 176.094 0.114 0.000 1.037 344 V CA -0.057 62.307 62.300 0.107 0.000 0.872 344 V CB 1.570 33.445 31.823 0.085 0.000 1.002 344 V HN -0.029 nan 8.190 nan 0.000 0.464 345 K N 4.181 124.669 120.400 0.146 0.000 2.367 345 K HA 0.454 4.774 4.320 0.000 0.000 0.195 345 K C 0.034 176.610 176.600 -0.041 0.000 1.060 345 K CA 0.494 56.842 56.287 0.102 0.000 1.022 345 K CB 1.046 33.697 32.500 0.252 0.000 0.894 345 K HN 0.519 nan 8.250 nan 0.000 0.540 346 I N 0.209 120.729 120.570 -0.082 0.000 2.686 346 I HA 0.479 4.649 4.170 0.000 0.000 0.295 346 I C -1.158 174.961 176.117 0.004 0.000 1.114 346 I CA -1.109 60.130 61.300 -0.103 0.000 1.038 346 I CB 2.419 40.278 38.000 -0.236 0.000 1.238 346 I HN -0.171 nan 8.210 nan 0.000 0.420 347 A N 3.648 126.510 122.820 0.070 0.000 2.574 347 A HA 0.804 5.124 4.320 0.000 0.000 0.297 347 A C -1.646 176.124 177.584 0.309 0.000 1.062 347 A CA -0.462 51.717 52.037 0.238 0.000 0.686 347 A CB 1.676 20.801 19.000 0.208 0.000 1.285 347 A HN 0.726 nan 8.150 nan 0.000 0.403 348 C N 1.917 121.426 119.300 0.347 0.000 2.383 348 C HA 0.534 4.994 4.460 0.000 0.000 0.330 348 C C -0.074 174.821 174.990 -0.157 0.000 1.168 348 C CA -0.510 58.601 59.018 0.156 0.000 1.374 348 C CB 0.146 27.940 27.740 0.091 0.000 2.014 348 C HN 0.901 nan 8.230 nan 0.000 0.439 349 L N 3.850 124.796 121.223 -0.463 0.000 2.534 349 L HA 0.429 4.769 4.340 0.000 0.000 0.271 349 L C 0.523 177.092 176.870 -0.503 0.000 1.178 349 L CA 0.646 54.840 54.840 -1.076 0.000 0.907 349 L CB 0.256 41.553 42.059 -1.269 0.000 1.164 349 L HN 0.812 nan 8.230 nan 0.000 0.482 350 A N 6.486 129.093 122.820 -0.356 0.000 2.253 350 A HA 0.636 4.956 4.320 0.000 0.000 0.316 350 A C -0.252 177.240 177.584 -0.154 0.000 1.327 350 A CA -0.497 51.540 52.037 0.000 0.000 0.917 350 A CB 0.346 19.548 19.000 0.336 0.000 1.162 350 A HN 0.842 nan 8.150 nan 0.000 0.535 351 Q N 0.965 120.597 119.800 -0.279 0.000 2.873 351 Q HA 0.420 4.760 4.340 0.000 0.000 0.297 351 Q C 0.194 176.000 176.000 -0.324 0.000 1.064 351 Q CA -0.998 54.604 55.803 -0.335 0.000 0.816 351 Q CB 1.163 29.576 28.738 -0.541 0.000 1.481 351 Q HN 0.570 nan 8.270 nan 0.000 0.488 352 L N 0.038 121.092 121.223 -0.281 0.000 2.202 352 L HA 0.189 4.529 4.340 0.000 0.000 0.205 352 L C -0.186 176.557 176.870 -0.212 0.000 1.083 352 L CA 1.149 55.858 54.840 -0.220 0.000 0.790 352 L CB 1.052 43.059 42.059 -0.088 0.000 0.942 352 L HN 0.334 nan 8.230 nan 0.000 0.452 353 V N 0.866 120.628 119.914 -0.254 0.000 2.623 353 V HA 0.410 4.530 4.120 0.000 0.000 0.304 353 V C 0.224 176.138 176.094 -0.300 0.000 1.054 353 V CA -0.709 61.438 62.300 -0.255 0.000 0.882 353 V CB 1.454 33.130 31.823 -0.245 0.000 1.002 353 V HN 0.338 nan 8.190 nan 0.000 0.424 354 N N 1.979 120.501 118.700 -0.297 0.000 1.922 354 N HA -0.187 4.553 4.740 0.000 0.000 0.219 354 N C 0.380 175.700 175.510 -0.317 0.000 0.931 354 N CA 1.931 54.804 53.050 -0.296 0.000 3.603 354 N CB -0.726 37.602 38.487 -0.265 0.000 0.737 354 N HN 0.541 nan 8.380 nan 0.000 0.353 355 V N 4.183 123.876 119.914 -0.368 0.000 2.405 355 V HA 0.230 4.351 4.120 0.000 0.000 0.264 355 V C 1.183 177.031 176.094 -0.410 0.000 1.048 355 V CA 0.156 62.187 62.300 -0.448 0.000 0.966 355 V CB -0.411 31.082 31.823 -0.550 0.000 1.015 355 V HN 0.396 nan 8.190 nan 0.000 0.477 356 I N 2.905 123.249 120.570 -0.377 0.000 3.775 356 I HA -0.219 3.951 4.170 0.000 0.000 0.126 356 I C 0.201 176.291 176.117 -0.045 0.000 1.037 356 I CA 0.737 61.924 61.300 -0.189 0.000 2.738 356 I CB -1.321 36.474 38.000 -0.342 0.000 1.374 356 I HN 0.601 nan 8.210 nan 0.000 0.342 357 A N 4.938 127.758 122.820 0.000 0.000 2.401 357 A HA 0.914 5.234 4.320 0.000 0.000 0.310 357 A C -1.635 175.903 177.584 -0.077 0.000 1.075 357 A CA -1.343 50.614 52.037 -0.133 0.000 0.746 357 A CB 1.546 20.405 19.000 -0.235 0.000 1.277 357 A HN 0.309 nan 8.150 nan 0.000 0.425 358 P HA 0.080 nan 4.420 nan 0.000 0.229 358 P C -0.014 177.241 177.300 -0.076 0.000 1.160 358 P CA 0.963 63.996 63.100 -0.112 0.000 0.777 358 P CB 0.131 31.717 31.700 -0.191 0.000 0.814 359 I N 0.357 120.823 120.570 -0.173 0.000 2.465 359 I HA 0.335 4.505 4.170 0.000 0.000 0.291 359 I C 0.236 176.089 176.117 -0.441 0.000 1.014 359 I CA -0.802 60.334 61.300 -0.273 0.000 1.093 359 I CB 1.704 39.627 38.000 -0.129 0.000 1.267 359 I HN -0.258 nan 8.210 nan 0.000 0.431 360 M N 4.535 123.686 119.600 -0.748 0.000 2.602 360 M HA 0.541 5.021 4.480 0.000 0.000 0.312 360 M C -0.234 175.729 176.300 -0.563 0.000 1.181 360 M CA -0.584 54.256 55.300 -0.767 0.000 0.910 360 M CB 2.104 33.953 32.600 -1.251 0.000 1.723 360 M HN 0.657 nan 8.290 nan 0.000 0.459 361 T N -1.259 113.137 114.554 -0.264 0.000 2.906 361 T HA 0.746 5.096 4.350 0.000 0.000 0.295 361 T C -0.747 173.972 174.700 0.031 0.000 1.075 361 T CA -0.857 61.194 62.100 -0.082 0.000 1.005 361 T CB 2.430 71.239 68.868 -0.098 0.000 1.136 361 T HN 0.605 nan 8.240 nan 0.000 0.498 362 E N 0.669 120.931 120.200 0.103 0.000 2.212 362 E HA 0.354 4.704 4.350 0.000 0.000 0.268 362 E C -0.731 175.930 176.600 0.101 0.000 0.902 362 E CA -1.082 55.379 56.400 0.101 0.000 0.779 362 E CB 2.201 31.975 29.700 0.124 0.000 1.172 362 E HN 0.669 nan 8.360 nan 0.000 0.409 363 K N 2.548 122.988 120.400 0.068 0.000 2.472 363 K HA -0.090 4.231 4.320 0.000 0.000 0.280 363 K C 0.133 176.775 176.600 0.072 0.000 1.028 363 K CA 0.318 56.648 56.287 0.072 0.000 1.045 363 K CB 0.097 32.615 32.500 0.030 0.000 0.902 363 K HN 0.532 nan 8.250 nan 0.000 0.478 364 N N 1.227 119.986 118.700 0.098 0.000 2.732 364 N HA -0.179 4.561 4.740 0.000 0.000 0.250 364 N C -0.155 175.260 175.510 -0.159 0.000 1.097 364 N CA 1.324 54.282 53.050 -0.153 0.000 0.812 364 N CB -0.687 37.722 38.487 -0.129 0.000 1.148 364 N HN 0.824 nan 8.380 nan 0.000 0.572 365 G N -0.455 108.424 108.800 0.131 0.000 3.222 365 G HA2 0.694 4.655 3.960 0.000 0.000 0.263 365 G HA3 0.694 4.655 3.960 0.000 0.000 0.263 365 G C -2.960 172.090 174.900 0.249 0.000 1.312 365 G CA -0.556 44.623 45.100 0.132 0.000 0.934 365 G HN -0.027 nan 8.290 nan 0.000 0.577 366 P HA 0.498 nan 4.420 nan 0.000 0.276 366 P C -0.827 176.590 177.300 0.196 0.000 1.252 366 P CA -0.088 63.121 63.100 0.181 0.000 0.802 366 P CB 1.645 33.438 31.700 0.154 0.000 1.035 367 A N 1.953 124.856 122.820 0.140 0.000 2.337 367 A HA 0.803 5.124 4.320 0.000 0.000 0.329 367 A C -0.823 176.848 177.584 0.145 0.000 1.146 367 A CA -0.561 51.510 52.037 0.056 0.000 0.800 367 A CB 0.887 19.864 19.000 -0.038 0.000 1.220 367 A HN 0.699 nan 8.150 nan 0.000 0.472 368 W N 0.702 121.959 121.300 -0.072 0.000 3.062 368 W HA 0.609 5.269 4.660 0.000 0.000 0.336 368 W C -1.545 174.886 176.519 -0.147 0.000 1.224 368 W CA -1.103 56.185 57.345 -0.096 0.000 1.159 368 W CB 0.892 30.322 29.460 -0.051 0.000 1.454 368 W HN 0.576 nan 8.180 nan 0.000 0.569 369 K N 2.553 122.986 120.400 0.055 0.000 2.253 369 K HA 0.177 4.498 4.320 0.000 0.000 0.277 369 K C 0.475 177.154 176.600 0.132 0.000 1.053 369 K CA -0.483 55.657 56.287 -0.244 0.000 0.892 369 K CB 1.716 33.804 32.500 -0.687 0.000 1.102 369 K HN 0.215 nan 8.250 nan 0.000 0.469 370 Q N 0.745 120.555 119.800 0.018 0.000 2.535 370 Q HA -0.035 4.306 4.340 0.000 0.000 0.228 370 Q C 1.544 177.716 176.000 0.287 0.000 1.062 370 Q CA 0.466 56.409 55.803 0.234 0.000 0.967 370 Q CB 0.576 29.410 28.738 0.160 0.000 1.273 370 Q HN 0.800 nan 8.270 nan 0.000 0.554 371 T N -1.923 112.854 114.554 0.373 0.000 2.737 371 T HA -0.210 4.140 4.350 0.000 0.000 0.269 371 T C 1.794 176.664 174.700 0.283 0.000 1.040 371 T CA 2.005 64.346 62.100 0.401 0.000 1.142 371 T CB -0.576 68.514 68.868 0.370 0.000 0.861 371 T HN 0.700 nan 8.240 nan 0.000 0.456 372 I N -1.999 118.634 120.570 0.106 0.000 2.830 372 I HA 0.073 4.243 4.170 0.000 0.000 0.263 372 I C 2.415 178.492 176.117 -0.067 0.000 1.230 372 I CA 0.679 61.939 61.300 -0.066 0.000 1.480 372 I CB -0.885 36.920 38.000 -0.325 0.000 1.095 372 I HN 0.064 nan 8.210 nan 0.000 0.455 373 Y N 1.721 121.896 120.300 -0.207 0.000 2.151 373 Y HA -0.338 4.212 4.550 0.000 0.000 0.284 373 Y C 2.192 177.911 175.900 -0.301 0.000 1.166 373 Y CA 1.990 59.906 58.100 -0.306 0.000 1.163 373 Y CB -0.500 37.670 38.460 -0.483 0.000 0.974 373 Y HN 0.147 nan 8.280 nan 0.000 0.511 374 Y N -0.038 120.344 120.300 0.137 0.000 2.133 374 Y HA -0.146 4.404 4.550 0.000 0.000 0.287 374 Y C -0.175 175.463 175.900 -0.437 0.000 1.134 374 Y CA 1.509 59.560 58.100 -0.081 0.000 1.133 374 Y CB -2.262 36.194 38.460 -0.008 0.000 0.987 374 Y HN 0.162 nan 8.280 nan 0.000 0.502 375 P HA -0.215 nan 4.420 nan 0.000 0.217 375 P C 1.627 178.772 177.300 -0.259 0.000 1.150 375 P CA 1.514 64.187 63.100 -0.712 0.000 0.832 375 P CB -0.290 30.683 31.700 -1.212 0.000 0.787 376 F N 0.111 119.887 119.950 -0.290 0.000 2.102 376 F HA -0.135 4.392 4.527 0.000 0.000 0.298 376 F C 2.617 178.301 175.800 -0.193 0.000 1.105 376 F CA 1.495 59.382 58.000 -0.189 0.000 1.239 376 F CB -0.793 38.059 39.000 -0.246 0.000 0.991 376 F HN -0.258 nan 8.300 nan 0.000 0.474 377 M N -0.608 118.872 119.600 -0.200 0.000 2.080 377 M HA -0.283 4.198 4.480 0.000 0.000 0.260 377 M C 2.318 178.625 176.300 0.013 0.000 1.068 377 M CA 1.939 57.128 55.300 -0.185 0.000 1.109 377 M CB -0.605 31.943 32.600 -0.086 0.000 1.342 377 M HN 0.196 nan 8.290 nan 0.000 0.405 378 H N -0.145 119.018 119.070 0.156 0.000 2.353 378 H HA 0.016 4.573 4.556 0.000 0.000 0.300 378 H C 2.126 177.665 175.328 0.351 0.000 1.090 378 H CA 1.668 57.980 56.048 0.439 0.000 1.327 378 H CB -0.929 29.337 29.762 0.840 0.000 1.383 378 H HN 0.505 nan 8.280 nan 0.000 0.508 379 A N -0.093 122.857 122.820 0.217 0.000 1.902 379 A HA -0.187 4.133 4.320 0.000 0.000 0.217 379 A C 2.709 179.832 177.584 -0.768 0.000 1.181 379 A CA 2.011 53.889 52.037 -0.266 0.000 0.623 379 A CB -0.844 17.998 19.000 -0.262 0.000 0.818 379 A HN 0.411 nan 8.150 nan 0.000 0.443 380 S N -0.938 114.197 115.700 -0.942 0.000 2.368 380 S HA -0.096 4.374 4.470 0.000 0.000 0.224 380 S C 1.884 176.072 174.600 -0.687 0.000 1.029 380 S CA 1.588 59.047 58.200 -1.234 0.000 0.988 380 S CB -0.350 62.326 63.200 -0.874 0.000 0.838 380 S HN 0.273 nan 8.310 nan 0.000 0.462 381 V N 0.134 119.759 119.914 -0.481 0.000 2.407 381 V HA 0.001 4.122 4.120 0.000 0.000 0.245 381 V C 1.580 177.402 176.094 -0.454 0.000 1.041 381 V CA 1.348 63.348 62.300 -0.500 0.000 1.040 381 V CB -0.656 30.766 31.823 -0.668 0.000 0.671 381 V HN 0.581 nan 8.190 nan 0.000 0.455 382 Y N 0.181 120.505 120.300 0.041 0.000 2.458 382 Y HA 0.443 4.994 4.550 0.000 0.000 0.256 382 Y C 1.933 177.984 175.900 0.252 0.000 1.159 382 Y CA 0.167 58.340 58.100 0.121 0.000 1.261 382 Y CB -0.093 38.426 38.460 0.097 0.000 1.119 382 Y HN 0.206 nan 8.280 nan 0.000 0.524 383 G N 0.619 109.580 108.800 0.269 0.000 3.820 383 G HA2 0.156 4.116 3.960 0.000 0.000 0.293 383 G HA3 0.156 4.116 3.960 0.000 0.000 0.293 383 G C 0.169 175.213 174.900 0.240 0.000 1.152 383 G CA -0.438 44.843 45.100 0.301 0.000 0.921 383 G HN -0.122 nan 8.290 nan 0.000 0.544 384 R N 0.556 121.154 120.500 0.163 0.000 2.346 384 R HA 0.741 5.082 4.340 0.000 0.000 0.311 384 R C 0.466 176.834 176.300 0.114 0.000 0.983 384 R CA 0.361 56.551 56.100 0.149 0.000 0.880 384 R CB 1.432 31.780 30.300 0.080 0.000 1.100 384 R HN 0.376 nan 8.270 nan 0.000 0.453 385 G N 0.679 109.538 108.800 0.099 0.000 2.292 385 G HA2 -0.095 3.865 3.960 0.000 0.000 0.194 385 G HA3 -0.095 3.865 3.960 0.000 0.000 0.194 385 G C -1.625 173.321 174.900 0.078 0.000 1.329 385 G CA -0.765 44.364 45.100 0.048 0.000 1.100 385 G HN 0.336 nan 8.290 nan 0.000 0.470 386 V N 1.760 121.728 119.914 0.089 0.000 2.370 386 V HA 0.674 4.794 4.120 0.000 0.000 0.283 386 V C 0.913 177.113 176.094 0.177 0.000 1.023 386 V CA 0.070 62.450 62.300 0.134 0.000 0.857 386 V CB 0.909 32.829 31.823 0.161 0.000 0.985 386 V HN 1.684 nan 8.190 nan 0.000 0.443 387 A N 6.765 129.677 122.820 0.154 0.000 2.454 387 A HA 0.614 4.934 4.320 0.000 0.000 0.260 387 A C -0.273 177.414 177.584 0.170 0.000 1.106 387 A CA -0.141 51.988 52.037 0.155 0.000 0.780 387 A CB -0.076 18.992 19.000 0.114 0.000 1.044 387 A HN 0.813 nan 8.150 nan 0.000 0.498 388 L N 2.866 124.197 121.223 0.181 0.000 2.357 388 L HA 0.264 4.604 4.340 0.000 0.000 0.273 388 L C 0.951 177.929 176.870 0.181 0.000 1.080 388 L CA -0.617 54.344 54.840 0.202 0.000 0.803 388 L CB 0.951 43.134 42.059 0.207 0.000 1.174 388 L HN 0.778 nan 8.230 nan 0.000 0.443 389 H N 4.695 123.834 119.070 0.115 0.000 2.975 389 H HA 0.120 4.676 4.556 0.000 0.000 0.303 389 H C -2.196 173.136 175.328 0.007 0.000 1.023 389 H CA -1.365 54.716 56.048 0.056 0.000 1.473 389 H CB 1.072 30.877 29.762 0.072 0.000 1.498 389 H HN 0.292 nan 8.280 nan 0.000 0.549 390 P HA 0.038 nan 4.420 nan 0.000 0.282 390 P C -0.711 176.271 177.300 -0.529 0.000 1.262 390 P CA -0.360 62.529 63.100 -0.352 0.000 0.773 390 P CB 1.596 33.156 31.700 -0.233 0.000 0.879 391 V N 6.442 126.164 119.914 -0.320 0.000 2.311 391 V HA 0.319 4.439 4.120 0.000 0.000 0.275 391 V C 0.209 176.212 176.094 -0.152 0.000 1.022 391 V CA -0.507 61.644 62.300 -0.249 0.000 0.830 391 V CB 0.375 32.055 31.823 -0.237 0.000 1.012 391 V HN 0.442 nan 8.190 nan 0.000 0.452 392 I N 4.432 124.926 120.570 -0.127 0.000 2.404 392 I HA 0.415 4.585 4.170 0.000 0.000 0.293 392 I C 0.105 176.192 176.117 -0.049 0.000 0.992 392 I CA -0.166 61.089 61.300 -0.076 0.000 1.149 392 I CB 2.130 40.090 38.000 -0.067 0.000 1.315 392 I HN 0.516 nan 8.210 nan 0.000 0.446 393 S N 5.024 120.708 115.700 -0.028 0.000 2.498 393 S HA 0.551 5.021 4.470 0.000 0.000 0.324 393 S C -0.652 173.956 174.600 0.014 0.000 1.071 393 S CA -0.359 57.837 58.200 -0.008 0.000 1.113 393 S CB 0.781 63.977 63.200 -0.007 0.000 0.976 393 S HN 0.650 nan 8.310 nan 0.000 0.462 394 S N 5.477 121.195 115.700 0.030 0.000 2.570 394 S HA 0.802 5.272 4.470 0.000 0.000 0.286 394 S C -2.887 171.774 174.600 0.102 0.000 1.099 394 S CA -1.430 56.812 58.200 0.070 0.000 0.913 394 S CB 1.399 64.645 63.200 0.077 0.000 1.085 394 S HN 0.616 nan 8.310 nan 0.000 0.480 395 P HA 0.341 nan 4.420 nan 0.000 0.273 395 P C -1.200 176.271 177.300 0.284 0.000 1.250 395 P CA -0.266 62.980 63.100 0.243 0.000 0.793 395 P CB 0.304 32.186 31.700 0.304 0.000 1.011 396 K N -0.288 120.235 120.400 0.205 0.000 2.522 396 K HA 0.591 4.912 4.320 0.000 0.000 0.275 396 K C -1.284 175.285 176.600 -0.051 0.000 1.006 396 K CA -0.893 55.358 56.287 -0.060 0.000 0.890 396 K CB 1.883 34.339 32.500 -0.074 0.000 1.475 396 K HN 0.615 nan 8.250 nan 0.000 0.441 397 Y N -1.619 118.478 120.300 -0.338 0.000 2.597 397 Y HA 0.570 5.121 4.550 0.000 0.000 0.340 397 Y C -1.803 174.035 175.900 -0.104 0.000 1.097 397 Y CA -1.113 56.864 58.100 -0.204 0.000 1.037 397 Y CB 1.720 39.999 38.460 -0.301 0.000 1.305 397 Y HN 0.455 nan 8.280 nan 0.000 0.463 398 D N 1.495 121.964 120.400 0.115 0.000 2.185 398 D HA 0.554 5.194 4.640 0.000 0.000 0.247 398 D C -0.559 175.859 176.300 0.198 0.000 1.027 398 D CA -0.293 53.743 54.000 0.059 0.000 0.861 398 D CB 2.028 42.862 40.800 0.057 0.000 1.202 398 D HN 0.773 nan 8.370 nan 0.000 0.453 399 S N 0.236 116.025 115.700 0.147 0.000 2.810 399 S HA 0.354 4.824 4.470 0.000 0.000 0.315 399 S C 1.003 175.672 174.600 0.115 0.000 1.138 399 S CA -0.769 57.550 58.200 0.198 0.000 0.889 399 S CB 2.232 65.601 63.200 0.283 0.000 1.236 399 S HN 0.367 nan 8.310 nan 0.000 0.548 400 K N 0.161 120.622 120.400 0.101 0.000 2.020 400 K HA -0.168 4.152 4.320 0.000 0.000 0.212 400 K C 0.305 176.879 176.600 -0.042 0.000 1.050 400 K CA 2.215 58.522 56.287 0.033 0.000 0.929 400 K CB -0.443 32.078 32.500 0.035 0.000 0.714 400 K HN 0.651 nan 8.250 nan 0.000 0.443 401 D N -1.334 119.012 120.400 -0.089 0.000 2.369 401 D HA 0.123 4.764 4.640 0.000 0.000 0.211 401 D C -0.581 175.238 176.300 -0.803 0.000 1.077 401 D CA 0.277 54.013 54.000 -0.441 0.000 0.842 401 D CB 0.376 40.823 40.800 -0.587 0.000 0.947 401 D HN 0.019 nan 8.370 nan 0.000 0.509 402 F N 0.275 120.189 119.950 -0.061 0.000 2.591 402 F HA 0.303 4.830 4.527 0.000 0.000 0.309 402 F C 0.272 175.999 175.800 -0.122 0.000 1.098 402 F CA -1.071 56.869 58.000 -0.100 0.000 0.937 402 F CB 1.945 40.857 39.000 -0.147 0.000 1.250 402 F HN -0.381 nan 8.300 nan 0.000 0.447 403 T N -2.138 112.450 114.554 0.057 0.000 2.887 403 T HA 0.489 4.840 4.350 0.000 0.000 0.288 403 T C -0.806 173.858 174.700 -0.059 0.000 1.021 403 T CA -0.833 61.257 62.100 -0.017 0.000 1.000 403 T CB 1.707 70.568 68.868 -0.012 0.000 1.034 403 T HN 0.582 nan 8.240 nan 0.000 0.467 404 D N -0.154 120.184 120.400 -0.104 0.000 2.772 404 D HA -0.122 4.518 4.640 0.000 0.000 0.233 404 D C -0.005 176.168 176.300 -0.211 0.000 1.143 404 D CA 0.448 54.375 54.000 -0.122 0.000 0.700 404 D CB -2.021 38.745 40.800 -0.057 0.000 1.076 404 D HN 0.603 nan 8.370 nan 0.000 0.430 405 V N 0.240 119.908 119.914 -0.410 0.000 2.450 405 V HA 0.150 4.270 4.120 0.000 0.000 0.281 405 V C -1.640 174.153 176.094 -0.502 0.000 1.019 405 V CA -0.846 61.107 62.300 -0.579 0.000 1.062 405 V CB 0.272 31.420 31.823 -1.125 0.000 0.979 405 V HN -0.004 nan 8.190 nan 0.000 0.477 406 P HA 0.126 nan 4.420 nan 0.000 0.271 406 P C 0.026 177.295 177.300 -0.052 0.000 1.216 406 P CA -0.004 63.025 63.100 -0.118 0.000 0.771 406 P CB 0.365 32.035 31.700 -0.051 0.000 0.864 407 Y N 2.088 122.475 120.300 0.145 0.000 2.274 407 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 407 Y C 1.290 177.256 175.900 0.109 0.000 1.145 407 Y CA 0.943 59.154 58.100 0.185 0.000 1.203 407 Y CB -0.336 38.212 38.460 0.146 0.000 0.984 407 Y HN 0.237 nan 8.280 nan 0.000 0.533 408 L N 1.351 122.700 121.223 0.209 0.000 2.265 408 L HA 0.310 4.650 4.340 0.000 0.000 0.288 408 L C -0.609 176.304 176.870 0.072 0.000 1.058 408 L CA -0.488 54.427 54.840 0.125 0.000 0.809 408 L CB 0.784 42.896 42.059 0.088 0.000 1.179 408 L HN -0.055 nan 8.230 nan 0.000 0.429 409 E N 3.432 123.676 120.200 0.075 0.000 2.129 409 E HA 0.684 5.035 4.350 0.000 0.000 0.268 409 E C -1.349 175.288 176.600 0.061 0.000 0.900 409 E CA -0.143 56.288 56.400 0.050 0.000 0.755 409 E CB 1.235 30.968 29.700 0.056 0.000 1.117 409 E HN 0.577 nan 8.360 nan 0.000 0.410 410 S N 4.069 119.791 115.700 0.037 0.000 2.552 410 S HA 0.697 5.167 4.470 0.000 0.000 0.272 410 S C -1.750 172.870 174.600 0.032 0.000 1.150 410 S CA -0.734 57.491 58.200 0.042 0.000 0.849 410 S CB 0.533 63.742 63.200 0.016 0.000 1.113 410 S HN 0.577 nan 8.310 nan 0.000 0.458 411 I N 1.862 122.479 120.570 0.077 0.000 2.908 411 I HA 0.749 4.919 4.170 0.000 0.000 0.300 411 I C -1.185 175.008 176.117 0.128 0.000 1.385 411 I CA -0.698 60.651 61.300 0.081 0.000 1.004 411 I CB 1.948 40.001 38.000 0.089 0.000 1.309 411 I HN 0.922 nan 8.210 nan 0.000 0.449 412 A N 5.491 128.366 122.820 0.091 0.000 2.337 412 A HA 0.816 5.136 4.320 0.000 0.000 0.329 412 A C -1.461 176.213 177.584 0.151 0.000 1.146 412 A CA -0.471 51.608 52.037 0.071 0.000 0.800 412 A CB 1.611 20.607 19.000 -0.006 0.000 1.220 412 A HN 0.395 nan 8.150 nan 0.000 0.472 413 V N 2.342 122.358 119.914 0.170 0.000 2.487 413 V HA 0.319 4.439 4.120 0.000 0.000 0.298 413 V C -1.195 175.015 176.094 0.194 0.000 1.028 413 V CA -0.455 61.976 62.300 0.219 0.000 0.860 413 V CB 1.319 33.331 31.823 0.314 0.000 0.991 413 V HN 0.790 nan 8.190 nan 0.000 0.427 414 Y N 5.042 125.394 120.300 0.088 0.000 2.342 414 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 414 Y C -0.018 175.955 175.900 0.121 0.000 0.965 414 Y CA -1.280 56.868 58.100 0.081 0.000 1.159 414 Y CB 1.183 39.756 38.460 0.189 0.000 1.157 414 Y HN 0.666 nan 8.280 nan 0.000 0.486 415 N N 5.894 124.457 118.700 -0.228 0.000 2.527 415 N HA 0.066 4.806 4.740 0.000 0.000 0.236 415 N C 0.679 175.879 175.510 -0.517 0.000 0.999 415 N CA 0.075 52.943 53.050 -0.304 0.000 0.935 415 N CB 0.807 39.262 38.487 -0.053 0.000 1.132 415 N HN 1.041 nan 8.380 nan 0.000 0.511 416 E N 2.411 122.152 120.200 -0.765 0.000 2.106 416 E HA -0.152 4.198 4.350 0.000 0.000 0.192 416 E C 0.869 177.419 176.600 -0.084 0.000 0.984 416 E CA 1.057 57.189 56.400 -0.447 0.000 0.806 416 E CB 0.344 29.881 29.700 -0.272 0.000 0.750 416 E HN 0.630 nan 8.360 nan 0.000 0.458 417 E N 0.279 120.430 120.200 -0.082 0.000 2.028 417 E HA -0.166 4.185 4.350 0.000 0.000 0.191 417 E C 1.764 178.367 176.600 0.003 0.000 0.988 417 E CA 1.071 57.459 56.400 -0.020 0.000 0.799 417 E CB 0.127 29.815 29.700 -0.021 0.000 0.755 417 E HN 0.141 nan 8.360 nan 0.000 0.447 418 K N 0.425 120.826 120.400 0.001 0.000 2.459 418 K HA -0.014 4.306 4.320 0.000 0.000 0.193 418 K C -0.320 176.309 176.600 0.049 0.000 1.030 418 K CA 0.222 56.523 56.287 0.022 0.000 1.026 418 K CB 0.193 32.710 32.500 0.027 0.000 0.809 418 K HN 0.124 nan 8.250 nan 0.000 0.504 419 E N 1.298 121.556 120.200 0.096 0.000 2.230 419 E HA -0.220 4.131 4.350 0.000 0.000 0.206 419 E C -1.019 175.731 176.600 0.250 0.000 1.309 419 E CA 0.564 57.100 56.400 0.226 0.000 0.697 419 E CB -1.300 28.460 29.700 0.100 0.000 1.146 419 E HN 0.404 nan 8.360 nan 0.000 0.363 420 E N -0.462 119.923 120.200 0.309 0.000 2.317 420 E HA 0.600 4.950 4.350 0.000 0.000 0.270 420 E C -0.934 175.835 176.600 0.282 0.000 0.885 420 E CA -0.925 55.642 56.400 0.278 0.000 0.760 420 E CB 2.642 32.410 29.700 0.112 0.000 1.227 420 E HN -0.021 nan 8.360 nan 0.000 0.434 421 V N 1.771 121.748 119.914 0.106 0.000 2.531 421 V HA 0.420 4.541 4.120 0.000 0.000 0.301 421 V C -0.685 175.310 176.094 -0.165 0.000 1.034 421 V CA -0.577 61.648 62.300 -0.125 0.000 0.865 421 V CB 2.114 33.558 31.823 -0.630 0.000 0.995 421 V HN 0.697 nan 8.190 nan 0.000 0.424 422 T N 6.096 120.546 114.554 -0.173 0.000 2.812 422 T HA 0.651 5.002 4.350 0.000 0.000 0.282 422 T C -0.390 174.051 174.700 -0.432 0.000 0.990 422 T CA -0.184 61.702 62.100 -0.357 0.000 0.960 422 T CB 1.127 69.744 68.868 -0.418 0.000 0.948 422 T HN 0.403 nan 8.240 nan 0.000 0.438 423 I N 3.791 124.064 120.570 -0.495 0.000 2.328 423 I HA 0.403 4.573 4.170 0.000 0.000 0.287 423 I C -0.743 175.044 176.117 -0.550 0.000 1.012 423 I CA -0.678 60.401 61.300 -0.370 0.000 1.195 423 I CB 0.621 38.479 38.000 -0.237 0.000 1.350 423 I HN 0.488 nan 8.210 nan 0.000 0.464 424 F N 5.034 124.868 119.950 -0.193 0.000 2.404 424 F HA 0.727 5.254 4.527 0.000 0.000 0.339 424 F C 0.516 176.155 175.800 -0.268 0.000 1.105 424 F CA -0.493 57.308 58.000 -0.333 0.000 1.087 424 F CB 1.575 40.463 39.000 -0.185 0.000 1.143 424 F HN 0.463 nan 8.300 nan 0.000 0.491 425 A N 2.493 125.185 122.820 -0.213 0.000 2.480 425 A HA 0.654 4.975 4.320 0.000 0.000 0.289 425 A C -1.713 175.862 177.584 -0.016 0.000 1.044 425 A CA -0.631 51.364 52.037 -0.071 0.000 0.761 425 A CB 0.728 19.690 19.000 -0.064 0.000 1.289 425 A HN 0.471 nan 8.150 nan 0.000 0.401 426 V N 2.527 122.517 119.914 0.127 0.000 2.427 426 V HA 0.417 4.538 4.120 0.000 0.000 0.286 426 V C 0.030 176.221 176.094 0.163 0.000 1.034 426 V CA -0.721 61.703 62.300 0.206 0.000 0.893 426 V CB 1.722 33.703 31.823 0.263 0.000 0.982 426 V HN 0.862 nan 8.190 nan 0.000 0.452 427 N N 3.763 122.568 118.700 0.175 0.000 2.457 427 N HA 0.292 5.032 4.740 0.000 0.000 0.250 427 N C 0.808 176.439 175.510 0.201 0.000 0.982 427 N CA -0.378 52.779 53.050 0.179 0.000 0.941 427 N CB 0.970 39.542 38.487 0.141 0.000 1.120 427 N HN 0.496 nan 8.380 nan 0.000 0.505 428 R N 1.105 121.754 120.500 0.248 0.000 2.275 428 R HA 0.039 4.379 4.340 0.000 0.000 0.199 428 R C -0.197 176.238 176.300 0.225 0.000 0.989 428 R CA 0.004 56.243 56.100 0.232 0.000 1.016 428 R CB 0.072 30.541 30.300 0.281 0.000 0.918 428 R HN 0.550 nan 8.270 nan 0.000 0.473 429 D N 1.258 121.826 120.400 0.279 0.000 2.451 429 D HA -0.079 4.561 4.640 0.000 0.000 0.254 429 D C 0.861 177.191 176.300 0.050 0.000 1.204 429 D CA 0.484 54.543 54.000 0.098 0.000 0.896 429 D CB 0.751 41.421 40.800 -0.216 0.000 1.136 429 D HN 0.082 nan 8.370 nan 0.000 0.499 430 M N 2.484 122.099 119.600 0.025 0.000 2.619 430 M HA -0.045 4.435 4.480 0.000 0.000 0.251 430 M C 1.075 177.392 176.300 0.028 0.000 1.106 430 M CA 0.897 56.221 55.300 0.040 0.000 1.086 430 M CB 0.315 32.928 32.600 0.022 0.000 1.465 430 M HN 0.365 nan 8.290 nan 0.000 0.506 431 E N -0.829 119.367 120.200 -0.008 0.000 2.505 431 E HA 0.112 4.462 4.350 0.000 0.000 0.212 431 E C -0.356 176.228 176.600 -0.028 0.000 0.825 431 E CA 0.074 56.468 56.400 -0.011 0.000 1.333 431 E CB 1.097 30.786 29.700 -0.018 0.000 1.319 431 E HN 0.254 nan 8.360 nan 0.000 0.658 432 D N 0.345 120.706 120.400 -0.065 0.000 2.619 432 D HA 0.402 5.042 4.640 0.000 0.000 0.241 432 D C -0.612 175.650 176.300 -0.063 0.000 1.087 432 D CA -0.371 53.585 54.000 -0.074 0.000 0.851 432 D CB 2.023 42.750 40.800 -0.123 0.000 1.474 432 D HN 0.105 nan 8.370 nan 0.000 0.478 433 A N 1.495 124.294 122.820 -0.034 0.000 2.492 433 A HA 0.251 4.571 4.320 0.000 0.000 0.236 433 A C -0.438 177.121 177.584 -0.043 0.000 1.078 433 A CA 0.158 52.184 52.037 -0.019 0.000 0.773 433 A CB 0.313 19.307 19.000 -0.011 0.000 1.023 433 A HN 0.416 nan 8.150 nan 0.000 0.504 434 L N 1.996 123.208 121.223 -0.018 0.000 2.372 434 L HA 0.406 4.746 4.340 0.000 0.000 0.274 434 L C -1.052 175.815 176.870 -0.005 0.000 0.988 434 L CA -0.415 54.414 54.840 -0.018 0.000 0.833 434 L CB 1.586 43.651 42.059 0.009 0.000 1.236 434 L HN 0.516 nan 8.230 nan 0.000 0.410 435 L N 5.830 127.044 121.223 -0.014 0.000 2.295 435 L HA 0.301 4.641 4.340 0.000 0.000 0.288 435 L C -0.205 176.660 176.870 -0.007 0.000 1.079 435 L CA -0.173 54.658 54.840 -0.015 0.000 0.830 435 L CB 0.621 42.668 42.059 -0.020 0.000 1.200 435 L HN 0.515 nan 8.230 nan 0.000 0.438 436 L N 4.541 125.761 121.223 -0.005 0.000 2.292 436 L HA 0.377 4.717 4.340 0.000 0.000 0.284 436 L C 0.073 176.935 176.870 -0.012 0.000 1.065 436 L CA 0.207 55.046 54.840 -0.002 0.000 0.806 436 L CB 0.988 43.050 42.059 0.005 0.000 1.175 436 L HN 0.550 nan 8.230 nan 0.000 0.431 437 E N 4.339 124.532 120.200 -0.011 0.000 2.165 437 E HA 0.425 4.775 4.350 0.000 0.000 0.266 437 E C -1.404 175.186 176.600 -0.016 0.000 0.889 437 E CA -0.618 55.774 56.400 -0.014 0.000 0.756 437 E CB 1.308 31.001 29.700 -0.011 0.000 1.131 437 E HN 0.595 nan 8.360 nan 0.000 0.411 438 C N 2.414 121.703 119.300 -0.018 0.000 2.319 438 C HA 0.288 4.748 4.460 0.000 0.000 0.323 438 C C -0.193 174.792 174.990 -0.008 0.000 1.277 438 C CA -1.069 57.938 59.018 -0.019 0.000 1.517 438 C CB 0.586 28.306 27.740 -0.033 0.000 2.206 438 C HN 0.686 nan 8.230 nan 0.000 0.486 439 D N 2.350 122.750 120.400 0.000 0.000 2.374 439 D HA 0.216 4.856 4.640 0.000 0.000 0.240 439 D C 0.586 176.908 176.300 0.036 0.000 1.229 439 D CA -0.094 53.913 54.000 0.013 0.000 0.895 439 D CB 0.838 41.644 40.800 0.010 0.000 1.046 439 D HN 0.508 nan 8.370 nan 0.000 0.498 440 V N 2.537 122.477 119.914 0.045 0.000 2.993 440 V HA 0.334 4.455 4.120 0.000 0.000 0.377 440 V C 1.696 177.839 176.094 0.082 0.000 1.318 440 V CA -0.550 61.813 62.300 0.106 0.000 1.312 440 V CB -0.085 31.779 31.823 0.069 0.000 1.342 440 V HN 0.403 nan 8.190 nan 0.000 0.544 441 R N 1.777 122.296 120.500 0.032 0.000 2.117 441 R HA -0.150 4.190 4.340 0.000 0.000 0.243 441 R C 2.297 178.562 176.300 -0.058 0.000 1.143 441 R CA 2.130 58.230 56.100 -0.001 0.000 0.968 441 R CB -0.204 30.092 30.300 -0.006 0.000 0.863 441 R HN 0.844 nan 8.270 nan 0.000 0.444 442 S N -0.846 114.773 115.700 -0.136 0.000 2.507 442 S HA -0.067 4.403 4.470 0.000 0.000 0.235 442 S C 0.336 174.555 174.600 -0.635 0.000 0.988 442 S CA 0.414 58.388 58.200 -0.377 0.000 0.944 442 S CB -0.042 62.860 63.200 -0.497 0.000 0.762 442 S HN 0.177 nan 8.310 nan 0.000 0.526 443 F N 2.058 121.880 119.950 -0.213 0.000 2.307 443 F HA 0.508 5.035 4.527 0.000 0.000 0.369 443 F C 0.314 176.101 175.800 -0.022 0.000 1.076 443 F CA -1.019 56.799 58.000 -0.303 0.000 1.149 443 F CB 0.732 39.273 39.000 -0.765 0.000 1.410 443 F HN -0.027 nan 8.300 nan 0.000 0.481 444 E N 2.380 122.694 120.200 0.190 0.000 2.338 444 E HA 0.114 4.464 4.350 0.000 0.000 0.272 444 E C 0.130 176.907 176.600 0.295 0.000 1.029 444 E CA 0.448 56.962 56.400 0.190 0.000 0.872 444 E CB 0.356 30.116 29.700 0.100 0.000 1.015 444 E HN 0.509 nan 8.360 nan 0.000 0.417 445 D N 1.178 121.693 120.400 0.192 0.000 3.090 445 D HA -0.225 4.415 4.640 0.000 0.000 0.215 445 D C -0.798 175.550 176.300 0.079 0.000 1.140 445 D CA 0.702 54.766 54.000 0.107 0.000 0.937 445 D CB -1.142 39.686 40.800 0.047 0.000 1.108 445 D HN 0.370 nan 8.370 nan 0.000 0.420 446 Y N 0.845 121.170 120.300 0.042 0.000 2.307 446 Y HA 0.416 4.967 4.550 0.000 0.000 0.324 446 Y C 1.490 177.387 175.900 -0.005 0.000 1.238 446 Y CA -0.041 58.071 58.100 0.020 0.000 1.280 446 Y CB 0.942 39.411 38.460 0.015 0.000 1.248 446 Y HN -0.018 nan 8.280 nan 0.000 0.508 447 R N -0.477 120.067 120.500 0.073 0.000 2.855 447 R HA 0.803 5.143 4.340 0.000 0.000 0.266 447 R C -2.054 174.254 176.300 0.014 0.000 1.034 447 R CA -1.154 54.963 56.100 0.028 0.000 0.944 447 R CB 0.863 31.154 30.300 -0.014 0.000 1.219 447 R HN 0.306 nan 8.270 nan 0.000 0.474 448 V N 2.765 122.672 119.914 -0.011 0.000 2.427 448 V HA 0.112 4.232 4.120 0.000 0.000 0.268 448 V C 1.453 177.518 176.094 -0.048 0.000 1.046 448 V CA -0.176 62.104 62.300 -0.033 0.000 0.970 448 V CB 0.634 32.436 31.823 -0.036 0.000 1.001 448 V HN 0.691 nan 8.190 nan 0.000 0.476 449 I N 3.435 123.965 120.570 -0.067 0.000 2.193 449 I HA -0.006 4.164 4.170 0.000 0.000 0.240 449 I C 1.048 177.114 176.117 -0.085 0.000 1.084 449 I CA 1.135 62.389 61.300 -0.076 0.000 1.365 449 I CB 0.186 38.130 38.000 -0.093 0.000 1.064 449 I HN 0.869 nan 8.210 nan 0.000 0.410 450 E N -1.063 119.069 120.200 -0.112 0.000 2.422 450 E HA 0.254 4.604 4.350 0.000 0.000 0.280 450 E C -0.896 175.642 176.600 -0.102 0.000 1.091 450 E CA -0.832 55.507 56.400 -0.102 0.000 0.849 450 E CB 1.309 30.934 29.700 -0.126 0.000 1.353 450 E HN 0.025 nan 8.360 nan 0.000 0.449 451 H N 1.635 120.597 119.070 -0.181 0.000 2.991 451 H HA 0.390 4.946 4.556 0.000 0.000 0.304 451 H C -1.204 174.020 175.328 -0.174 0.000 1.040 451 H CA -0.570 55.365 56.048 -0.188 0.000 1.410 451 H CB 0.435 30.105 29.762 -0.153 0.000 1.529 451 H HN 0.526 nan 8.280 nan 0.000 0.509 452 I N 4.910 125.273 120.570 -0.346 0.000 2.519 452 I HA 0.200 4.370 4.170 0.000 0.000 0.287 452 I C -0.066 175.964 176.117 -0.146 0.000 1.047 452 I CA -0.660 60.532 61.300 -0.180 0.000 1.381 452 I CB 1.477 39.356 38.000 -0.201 0.000 1.417 452 I HN 0.191 nan 8.210 nan 0.000 0.540 453 V N 6.693 126.693 119.914 0.144 0.000 2.686 453 V HA 0.383 4.504 4.120 0.000 0.000 0.306 453 V C -0.722 175.616 176.094 0.408 0.000 1.065 453 V CA -0.639 61.829 62.300 0.280 0.000 0.894 453 V CB 2.223 34.297 31.823 0.419 0.000 1.004 453 V HN 0.420 nan 8.190 nan 0.000 0.424 454 L N 5.178 126.668 121.223 0.445 0.000 2.325 454 L HA 0.811 5.151 4.340 0.000 0.000 0.281 454 L C -0.339 176.769 176.870 0.397 0.000 1.004 454 L CA 0.339 55.431 54.840 0.419 0.000 0.823 454 L CB 1.317 43.732 42.059 0.593 0.000 1.236 454 L HN 0.915 nan 8.230 nan 0.000 0.415 455 E N 3.002 123.208 120.200 0.010 0.000 2.375 455 E HA 0.446 4.797 4.350 0.000 0.000 0.280 455 E C -1.746 174.453 176.600 -0.669 0.000 0.972 455 E CA -0.957 55.268 56.400 -0.292 0.000 0.782 455 E CB 1.674 31.358 29.700 -0.026 0.000 1.229 455 E HN 0.725 nan 8.360 nan 0.000 0.439 456 H N 0.561 118.942 119.070 -1.150 0.000 3.038 456 H HA 0.171 4.728 4.556 0.000 0.000 0.362 456 H C -0.573 174.551 175.328 -0.341 0.000 1.167 456 H CA -0.644 55.019 56.048 -0.642 0.000 1.197 456 H CB 1.983 31.384 29.762 -0.601 0.000 1.840 456 H HN 0.562 nan 8.280 nan 0.000 0.540 457 D N 1.061 121.538 120.400 0.129 0.000 2.265 457 D HA -0.130 4.510 4.640 0.000 0.000 0.208 457 D C 0.009 176.423 176.300 0.190 0.000 0.977 457 D CA 1.185 55.270 54.000 0.143 0.000 0.871 457 D CB 0.165 41.016 40.800 0.085 0.000 0.925 457 D HN 0.293 nan 8.370 nan 0.000 0.485 458 N N -0.262 118.574 118.700 0.227 0.000 2.518 458 N HA 0.045 4.785 4.740 0.000 0.000 0.254 458 N C 0.941 176.507 175.510 0.094 0.000 0.979 458 N CA -0.367 52.734 53.050 0.084 0.000 0.930 458 N CB 1.654 40.131 38.487 -0.016 0.000 1.152 458 N HN -0.166 nan 8.380 nan 0.000 0.505 459 V N 1.643 121.684 119.914 0.212 0.000 2.720 459 V HA -0.018 4.102 4.120 0.000 0.000 0.256 459 V C 1.308 177.525 176.094 0.205 0.000 1.082 459 V CA 1.208 63.692 62.300 0.305 0.000 1.101 459 V CB -0.429 31.536 31.823 0.236 0.000 0.693 459 V HN 0.415 nan 8.190 nan 0.000 0.479 460 K N 0.473 120.938 120.400 0.108 0.000 2.404 460 K HA 0.194 4.515 4.320 0.000 0.000 0.194 460 K C 0.871 177.474 176.600 0.006 0.000 1.023 460 K CA -0.029 56.300 56.287 0.070 0.000 1.094 460 K CB -0.084 32.445 32.500 0.047 0.000 0.841 460 K HN 0.622 nan 8.250 nan 0.000 0.523 461 Q N 2.378 122.141 119.800 -0.063 0.000 2.289 461 Q HA -0.007 4.333 4.340 0.000 0.000 0.273 461 Q C -0.290 175.686 176.000 -0.040 0.000 1.029 461 Q CA 0.275 55.981 55.803 -0.161 0.000 0.896 461 Q CB 0.603 29.006 28.738 -0.558 0.000 1.182 461 Q HN 0.276 nan 8.270 nan 0.000 0.385 462 T N 0.934 115.470 114.554 -0.030 0.000 2.944 462 T HA 0.522 4.872 4.350 0.000 0.000 0.284 462 T C 0.038 174.762 174.700 0.040 0.000 1.010 462 T CA -0.827 61.291 62.100 0.031 0.000 1.025 462 T CB 0.913 69.773 68.868 -0.013 0.000 1.079 462 T HN 0.682 nan 8.240 nan 0.000 0.516 463 N N -0.147 118.629 118.700 0.126 0.000 2.458 463 N HA 0.645 5.386 4.740 0.000 0.000 0.271 463 N C -0.409 174.938 175.510 -0.272 0.000 1.210 463 N CA -0.780 52.310 53.050 0.065 0.000 0.978 463 N CB 1.248 39.914 38.487 0.298 0.000 1.206 463 N HN 0.928 nan 8.380 nan 0.000 0.536 464 S N -1.258 114.024 115.700 -0.697 0.000 2.672 464 S HA 0.523 4.993 4.470 0.000 0.000 0.271 464 S C 0.265 173.950 174.600 -1.526 0.000 1.171 464 S CA -0.461 56.900 58.200 -1.398 0.000 0.817 464 S CB 0.876 63.680 63.200 -0.659 0.000 1.150 464 S HN 0.521 nan 8.310 nan 0.000 0.478 465 A N 0.213 122.121 122.820 -1.520 0.000 2.015 465 A HA 0.023 4.343 4.320 0.000 0.000 0.219 465 A C 1.912 179.264 177.584 -0.387 0.000 1.163 465 A CA 1.768 53.268 52.037 -0.895 0.000 0.646 465 A CB -0.924 17.823 19.000 -0.421 0.000 0.806 465 A HN 0.757 nan 8.150 nan 0.000 0.448 466 Q N -0.448 119.143 119.800 -0.349 0.000 2.297 466 Q HA 0.154 4.494 4.340 0.000 0.000 0.203 466 Q C 0.267 176.176 176.000 -0.151 0.000 0.931 466 Q CA 0.934 56.622 55.803 -0.192 0.000 0.885 466 Q CB 0.398 29.038 28.738 -0.163 0.000 0.991 466 Q HN 0.662 nan 8.270 nan 0.000 0.498 467 S N -1.578 114.012 115.700 -0.183 0.000 2.533 467 S HA 0.623 5.093 4.470 0.000 0.000 0.271 467 S C -0.788 173.753 174.600 -0.099 0.000 1.143 467 S CA -0.970 57.165 58.200 -0.109 0.000 0.891 467 S CB 1.889 65.043 63.200 -0.077 0.000 1.105 467 S HN -0.127 nan 8.310 nan 0.000 0.468 468 S N 2.823 118.508 115.700 -0.025 0.000 2.269 468 S HA 0.408 4.879 4.470 0.000 0.000 0.194 468 S C -2.043 172.586 174.600 0.049 0.000 1.547 468 S CA -1.126 57.097 58.200 0.038 0.000 1.186 468 S CB 0.825 64.090 63.200 0.108 0.000 1.069 468 S HN 0.623 nan 8.310 nan 0.000 0.473 469 P HA -0.022 nan 4.420 nan 0.000 0.220 469 P C 0.045 177.429 177.300 0.140 0.000 1.148 469 P CA 0.690 63.853 63.100 0.105 0.000 0.803 469 P CB 0.070 31.902 31.700 0.221 0.000 0.782 470 V N 1.828 121.834 119.914 0.153 0.000 2.288 470 V HA 0.263 4.383 4.120 0.000 0.000 0.266 470 V C 0.211 176.303 176.094 -0.004 0.000 1.048 470 V CA -0.538 61.843 62.300 0.136 0.000 0.842 470 V CB 0.685 32.641 31.823 0.221 0.000 1.064 470 V HN -0.094 nan 8.190 nan 0.000 0.472 471 V N 3.242 123.066 119.914 -0.150 0.000 3.049 471 V HA 0.764 4.885 4.120 0.000 0.000 0.309 471 V C -2.909 173.037 176.094 -0.248 0.000 1.148 471 V CA -2.629 59.430 62.300 -0.402 0.000 0.990 471 V CB 2.195 33.871 31.823 -0.245 0.000 1.039 471 V HN 0.499 nan 8.190 nan 0.000 0.430 472 P HA 0.385 nan 4.420 nan 0.000 0.272 472 P C -1.140 176.260 177.300 0.167 0.000 1.223 472 P CA 0.418 63.582 63.100 0.106 0.000 0.784 472 P CB 0.190 32.077 31.700 0.311 0.000 0.923 473 H N 0.363 119.470 119.070 0.061 0.000 2.855 473 H HA 0.531 5.087 4.556 0.000 0.000 0.363 473 H C -0.315 175.046 175.328 0.054 0.000 1.185 473 H CA -1.256 54.818 56.048 0.043 0.000 1.174 473 H CB 1.267 31.039 29.762 0.017 0.000 1.857 473 H HN 0.270 nan 8.280 nan 0.000 0.565 474 R N 0.313 120.765 120.500 -0.081 0.000 2.613 474 R HA 0.249 4.589 4.340 0.000 0.000 0.361 474 R C -0.380 175.805 176.300 -0.193 0.000 1.072 474 R CA -0.065 55.967 56.100 -0.114 0.000 1.089 474 R CB -0.157 30.115 30.300 -0.047 0.000 1.343 474 R HN 0.601 nan 8.270 nan 0.000 0.571 475 N N 0.580 119.023 118.700 -0.427 0.000 2.378 475 N HA 0.074 4.814 4.740 0.000 0.000 0.243 475 N C 0.229 175.579 175.510 -0.267 0.000 1.137 475 N CA -0.385 52.465 53.050 -0.333 0.000 0.862 475 N CB 1.084 39.370 38.487 -0.335 0.000 1.116 475 N HN 0.167 nan 8.380 nan 0.000 0.499 476 G N 0.699 109.427 108.800 -0.119 0.000 2.503 476 G HA2 0.047 4.007 3.960 0.000 0.000 0.257 476 G HA3 0.047 4.007 3.960 0.000 0.000 0.257 476 G C 0.337 175.006 174.900 -0.386 0.000 1.214 476 G CA -0.409 44.581 45.100 -0.183 0.000 0.839 476 G HN 0.307 nan 8.290 nan 0.000 0.559 477 D N -0.309 119.773 120.400 -0.529 0.000 2.388 477 D HA 0.289 4.930 4.640 0.000 0.000 0.221 477 D C 1.220 177.359 176.300 -0.269 0.000 1.133 477 D CA -0.104 53.716 54.000 -0.299 0.000 0.831 477 D CB 0.034 40.709 40.800 -0.208 0.000 0.962 477 D HN 0.478 nan 8.370 nan 0.000 0.502 478 A N 1.091 123.707 122.820 -0.340 0.000 2.567 478 A HA 0.341 4.661 4.320 0.000 0.000 0.240 478 A C 0.315 177.844 177.584 -0.091 0.000 1.053 478 A CA 0.092 52.036 52.037 -0.154 0.000 0.755 478 A CB -0.075 18.924 19.000 -0.002 0.000 0.978 478 A HN 0.499 nan 8.150 nan 0.000 0.507 479 Q N 1.290 121.048 119.800 -0.070 0.000 2.359 479 Q HA 0.696 5.036 4.340 0.000 0.000 0.274 479 Q C -1.388 174.592 176.000 -0.032 0.000 1.074 479 Q CA -1.026 54.748 55.803 -0.048 0.000 0.810 479 Q CB 1.879 30.587 28.738 -0.049 0.000 1.342 479 Q HN 0.516 nan 8.270 nan 0.000 0.427 480 L N 2.098 123.309 121.223 -0.020 0.000 2.298 480 L HA 0.663 5.003 4.340 0.000 0.000 0.284 480 L C -1.414 175.455 176.870 -0.001 0.000 1.013 480 L CA -0.007 54.830 54.840 -0.006 0.000 0.824 480 L CB 1.505 43.570 42.059 0.010 0.000 1.221 480 L HN 0.845 nan 8.230 nan 0.000 0.418 481 S N 2.902 118.602 115.700 -0.001 0.000 2.548 481 S HA 0.458 4.928 4.470 0.000 0.000 0.276 481 S C -0.647 173.956 174.600 0.004 0.000 1.129 481 S CA -0.358 57.843 58.200 0.001 0.000 0.931 481 S CB 1.654 64.850 63.200 -0.006 0.000 1.068 481 S HN 0.942 nan 8.310 nan 0.000 0.480 482 D N 1.943 122.348 120.400 0.009 0.000 2.697 482 D HA -0.288 4.352 4.640 0.000 0.000 0.238 482 D C 0.156 176.464 176.300 0.014 0.000 1.152 482 D CA 1.240 55.246 54.000 0.010 0.000 0.666 482 D CB -1.597 39.206 40.800 0.005 0.000 1.037 482 D HN 0.974 nan 8.370 nan 0.000 0.423 483 R N -2.008 118.506 120.500 0.023 0.000 3.770 483 R HA -0.218 4.122 4.340 0.000 0.000 0.305 483 R C 0.189 176.502 176.300 0.020 0.000 1.184 483 R CA 1.596 57.713 56.100 0.029 0.000 0.823 483 R CB -1.555 28.760 30.300 0.024 0.000 1.285 483 R HN 0.665 nan 8.270 nan 0.000 0.499 484 K N 0.958 121.365 120.400 0.012 0.000 2.507 484 K HA 0.367 4.687 4.320 0.000 0.000 0.251 484 K C -0.686 175.910 176.600 -0.007 0.000 0.943 484 K CA -0.627 55.661 56.287 0.002 0.000 0.794 484 K CB 1.862 34.361 32.500 -0.002 0.000 1.188 484 K HN -0.050 nan 8.250 nan 0.000 0.428 485 V N 3.103 123.007 119.914 -0.015 0.000 2.432 485 V HA 0.237 4.357 4.120 0.000 0.000 0.271 485 V C -0.297 175.781 176.094 -0.027 0.000 1.046 485 V CA -0.409 61.876 62.300 -0.025 0.000 0.945 485 V CB 1.223 33.023 31.823 -0.038 0.000 0.992 485 V HN 0.731 nan 8.190 nan 0.000 0.471 486 S N 3.941 119.622 115.700 -0.032 0.000 2.456 486 S HA 0.851 5.322 4.470 0.000 0.000 0.316 486 S C -0.057 174.509 174.600 -0.057 0.000 1.089 486 S CA -0.459 57.718 58.200 -0.037 0.000 1.101 486 S CB 1.644 64.823 63.200 -0.036 0.000 0.995 486 S HN 1.071 nan 8.310 nan 0.000 0.468 487 A N 2.397 125.183 122.820 -0.056 0.000 2.515 487 A HA 0.769 5.090 4.320 0.000 0.000 0.298 487 A C -0.407 177.130 177.584 -0.078 0.000 1.059 487 A CA -0.801 51.176 52.037 -0.099 0.000 0.698 487 A CB 1.224 20.195 19.000 -0.049 0.000 1.289 487 A HN 0.539 nan 8.150 nan 0.000 0.404 488 T N 2.920 117.399 114.554 -0.125 0.000 2.738 488 T HA 0.464 4.815 4.350 0.000 0.000 0.298 488 T C -0.214 174.470 174.700 -0.027 0.000 0.962 488 T CA 0.071 62.129 62.100 -0.069 0.000 0.972 488 T CB -0.230 68.591 68.868 -0.078 0.000 0.928 488 T HN 0.407 nan 8.240 nan 0.000 0.474 489 L N 6.378 127.622 121.223 0.036 0.000 2.259 489 L HA 0.347 4.687 4.340 0.000 0.000 0.288 489 L C -2.162 174.760 176.870 0.087 0.000 1.051 489 L CA -2.291 52.608 54.840 0.099 0.000 0.824 489 L CB 0.369 42.486 42.059 0.097 0.000 1.206 489 L HN 0.268 nan 8.230 nan 0.000 0.429 490 P HA -0.025 nan 4.420 nan 0.000 0.271 490 P C -0.806 176.561 177.300 0.112 0.000 1.238 490 P CA -0.407 62.752 63.100 0.099 0.000 0.794 490 P CB 0.379 32.155 31.700 0.127 0.000 0.959 491 K N 1.285 121.741 120.400 0.093 0.000 2.382 491 K HA 0.203 4.523 4.320 0.000 0.000 0.275 491 K C -0.201 176.506 176.600 0.179 0.000 1.009 491 K CA -0.444 55.904 56.287 0.101 0.000 0.970 491 K CB -0.311 32.229 32.500 0.068 0.000 0.934 491 K HN 0.325 nan 8.250 nan 0.000 0.479 492 L N 1.078 122.420 121.223 0.198 0.000 3.823 492 L HA -0.269 4.071 4.340 0.000 0.000 0.525 492 L C -0.661 176.458 176.870 0.415 0.000 1.247 492 L CA 0.724 55.730 54.840 0.276 0.000 0.776 492 L CB -1.972 40.285 42.059 0.330 0.000 1.443 492 L HN 0.983 nan 8.230 nan 0.000 0.831 493 S N -0.194 115.712 115.700 0.342 0.000 2.536 493 S HA 0.626 5.096 4.470 0.000 0.000 0.287 493 S C -0.839 174.001 174.600 0.399 0.000 1.101 493 S CA -0.850 57.597 58.200 0.411 0.000 0.950 493 S CB 2.532 65.912 63.200 0.300 0.000 1.056 493 S HN 0.411 nan 8.310 nan 0.000 0.481 494 W N 3.461 124.922 121.300 0.268 0.000 2.390 494 W HA 0.557 5.217 4.660 0.000 0.000 0.312 494 W C -1.798 174.839 176.519 0.197 0.000 1.123 494 W CA -0.509 56.967 57.345 0.219 0.000 1.202 494 W CB 1.030 30.633 29.460 0.239 0.000 1.251 494 W HN 0.840 nan 8.180 nan 0.000 0.511 495 N N 3.406 121.822 118.700 -0.474 0.000 2.238 495 N HA 0.491 5.231 4.740 0.000 0.000 0.302 495 N C -1.558 173.465 175.510 -0.811 0.000 1.072 495 N CA -0.658 52.064 53.050 -0.547 0.000 0.792 495 N CB 2.545 40.837 38.487 -0.326 0.000 1.425 495 N HN 0.090 nan 8.380 nan 0.000 0.478 496 V N 2.372 121.846 119.914 -0.733 0.000 2.398 496 V HA 0.412 4.532 4.120 0.000 0.000 0.282 496 V C -0.629 175.056 176.094 -0.681 0.000 1.014 496 V CA -0.543 61.329 62.300 -0.713 0.000 0.838 496 V CB 0.644 32.154 31.823 -0.522 0.000 1.018 496 V HN 0.606 nan 8.190 nan 0.000 0.432 497 I N 5.163 125.376 120.570 -0.595 0.000 2.312 497 I HA 0.506 4.676 4.170 0.000 0.000 0.290 497 I C 0.278 176.165 176.117 -0.384 0.000 1.008 497 I CA -0.407 60.655 61.300 -0.397 0.000 1.226 497 I CB 0.989 38.862 38.000 -0.212 0.000 1.371 497 I HN 0.451 nan 8.210 nan 0.000 0.468 498 R N 7.244 127.541 120.500 -0.339 0.000 2.295 498 R HA 0.697 5.037 4.340 0.000 0.000 0.324 498 R C -1.044 175.155 176.300 -0.167 0.000 0.968 498 R CA -0.700 55.218 56.100 -0.304 0.000 0.837 498 R CB 1.636 31.703 30.300 -0.388 0.000 1.133 498 R HN 0.533 nan 8.270 nan 0.000 0.450 499 L N 1.399 122.560 121.223 -0.104 0.000 2.334 499 L HA 0.811 5.151 4.340 0.000 0.000 0.273 499 L C 0.573 177.499 176.870 0.093 0.000 1.013 499 L CA -0.829 54.019 54.840 0.014 0.000 0.816 499 L CB 2.064 44.149 42.059 0.043 0.000 1.278 499 L HN 0.787 nan 8.230 nan 0.000 0.431 500 G N 0.116 108.936 108.800 0.033 0.000 2.782 500 G HA2 0.458 4.418 3.960 0.000 0.000 0.304 500 G HA3 0.458 4.418 3.960 0.000 0.000 0.304 500 G C -1.310 173.317 174.900 -0.454 0.000 1.315 500 G CA -0.605 44.397 45.100 -0.164 0.000 0.791 500 G HN 0.610 nan 8.290 nan 0.000 0.519 501 K N 0.000 120.156 120.400 -0.406 0.000 2.780 501 K HA 0.000 4.320 4.320 0.000 0.000 0.191 501 K CA 0.000 56.064 56.287 -0.371 0.000 0.838 501 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 501 K HN 0.000 nan 8.250 nan 0.000 0.543