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 1pz2_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 0.000 176.620 176.600 0.033 0.000 0.988 5 K CA 0.000 56.297 56.287 0.016 0.000 0.838 5 K CB 0.000 32.508 32.500 0.014 0.000 1.064 6 A N 1.552 124.391 122.820 0.032 0.000 2.414 6 A HA 0.760 5.080 4.320 0.000 0.000 0.306 6 A C -0.627 176.969 177.584 0.020 0.000 1.054 6 A CA -0.526 51.533 52.037 0.037 0.000 0.724 6 A CB 1.547 20.577 19.000 0.050 0.000 1.267 6 A HN 0.670 nan 8.150 nan 0.000 0.418 7 T N -0.783 113.780 114.554 0.015 0.000 2.942 7 T HA 0.819 5.169 4.350 0.000 0.000 0.289 7 T C -0.271 174.427 174.700 -0.004 0.000 1.044 7 T CA -0.643 61.459 62.100 0.003 0.000 1.023 7 T CB 1.443 70.312 68.868 0.001 0.000 1.123 7 T HN 0.730 nan 8.240 nan 0.000 0.512 8 M N 1.532 121.124 119.600 -0.012 0.000 2.413 8 M HA 0.519 4.999 4.480 0.000 0.000 0.287 8 M C -1.952 174.333 176.300 -0.024 0.000 1.186 8 M CA -0.822 54.466 55.300 -0.021 0.000 0.927 8 M CB 2.326 34.912 32.600 -0.022 0.000 1.715 8 M HN 0.655 nan 8.290 nan 0.000 0.478 9 I N 4.712 125.261 120.570 -0.036 0.000 2.362 9 I HA 0.383 4.554 4.170 0.000 0.000 0.289 9 I C -0.719 175.394 176.117 -0.008 0.000 0.994 9 I CA -0.532 60.746 61.300 -0.035 0.000 1.158 9 I CB 1.417 39.362 38.000 -0.090 0.000 1.315 9 I HN 0.592 nan 8.210 nan 0.000 0.451 10 I N 5.910 126.502 120.570 0.035 0.000 2.313 10 I HA 0.193 4.363 4.170 0.000 0.000 0.286 10 I C -0.076 176.154 176.117 0.189 0.000 1.091 10 I CA -0.263 61.096 61.300 0.099 0.000 1.216 10 I CB 0.605 38.636 38.000 0.051 0.000 1.434 10 I HN 0.548 nan 8.210 nan 0.000 0.487 11 E N 5.756 126.066 120.200 0.182 0.000 2.158 11 E HA 0.181 4.532 4.350 0.000 0.000 0.271 11 E C 0.802 177.508 176.600 0.176 0.000 0.911 11 E CA -0.570 55.944 56.400 0.189 0.000 0.767 11 E CB 1.476 31.387 29.700 0.353 0.000 1.120 11 E HN 0.359 nan 8.360 nan 0.000 0.405 12 K N 3.330 123.666 120.400 -0.106 0.000 2.152 12 K HA -0.165 4.155 4.320 0.000 0.000 0.206 12 K C 0.104 176.688 176.600 -0.026 0.000 1.048 12 K CA 1.747 57.924 56.287 -0.183 0.000 0.933 12 K CB 0.191 32.266 32.500 -0.709 0.000 0.721 12 K HN 0.584 nan 8.250 nan 0.000 0.447 13 D N -0.455 119.912 120.400 -0.055 0.000 2.349 13 D HA -0.023 4.617 4.640 0.000 0.000 0.215 13 D C -0.292 175.903 176.300 -0.176 0.000 1.016 13 D CA 0.420 54.344 54.000 -0.127 0.000 0.870 13 D CB 0.113 40.774 40.800 -0.232 0.000 0.917 13 D HN 0.101 nan 8.370 nan 0.000 0.524 14 F N 1.988 121.953 119.950 0.025 0.000 2.499 14 F HA 0.228 4.755 4.527 0.000 0.000 0.353 14 F C 0.696 176.565 175.800 0.115 0.000 1.196 14 F CA -0.402 57.631 58.000 0.054 0.000 1.244 14 F CB 0.291 39.331 39.000 0.066 0.000 1.577 14 F HN -0.530 nan 8.300 nan 0.000 0.614 15 K N 2.402 122.928 120.400 0.210 0.000 2.138 15 K HA 0.463 4.783 4.320 0.000 0.000 0.263 15 K C 0.711 177.435 176.600 0.207 0.000 0.965 15 K CA -0.615 55.794 56.287 0.204 0.000 0.868 15 K CB 2.265 34.852 32.500 0.145 0.000 1.083 15 K HN 0.412 nan 8.250 nan 0.000 0.443 16 I N 1.112 121.812 120.570 0.216 0.000 2.260 16 I HA 0.006 4.177 4.170 0.000 0.000 0.237 16 I C 0.564 176.767 176.117 0.144 0.000 1.075 16 I CA 0.604 62.021 61.300 0.195 0.000 1.376 16 I CB 0.227 38.340 38.000 0.189 0.000 1.107 16 I HN 0.711 nan 8.210 nan 0.000 0.420 17 A N 0.082 122.983 122.820 0.135 0.000 2.550 17 A HA 0.338 4.658 4.320 0.000 0.000 0.295 17 A C -1.088 176.561 177.584 0.110 0.000 1.001 17 A CA -0.675 51.430 52.037 0.114 0.000 0.660 17 A CB 0.419 19.484 19.000 0.108 0.000 1.308 17 A HN 0.116 nan 8.150 nan 0.000 0.426 18 E N 0.780 121.036 120.200 0.094 0.000 2.465 18 E HA 0.313 4.663 4.350 0.000 0.000 0.260 18 E C -0.429 176.217 176.600 0.076 0.000 0.980 18 E CA 0.298 56.748 56.400 0.082 0.000 0.927 18 E CB 0.098 29.837 29.700 0.065 0.000 0.934 18 E HN 0.400 nan 8.360 nan 0.000 0.459 19 I N 4.226 124.842 120.570 0.076 0.000 2.471 19 I HA 0.023 4.193 4.170 0.000 0.000 0.286 19 I C 0.529 176.665 176.117 0.032 0.000 1.079 19 I CA -0.102 61.228 61.300 0.050 0.000 1.398 19 I CB 0.651 38.699 38.000 0.080 0.000 1.403 19 I HN 0.538 nan 8.210 nan 0.000 0.530 20 D N 7.126 127.524 120.400 -0.003 0.000 2.343 20 D HA 0.007 4.647 4.640 0.000 0.000 0.255 20 D C 1.128 177.395 176.300 -0.054 0.000 1.187 20 D CA -0.230 53.766 54.000 -0.007 0.000 0.875 20 D CB 1.174 41.971 40.800 -0.004 0.000 1.136 20 D HN 0.557 nan 8.370 nan 0.000 0.469 21 K N 3.352 123.761 120.400 0.015 0.000 2.281 21 K HA -0.140 4.180 4.320 0.000 0.000 0.203 21 K C 1.252 177.864 176.600 0.019 0.000 1.046 21 K CA 0.794 57.131 56.287 0.083 0.000 0.938 21 K CB 0.068 32.641 32.500 0.121 0.000 0.737 21 K HN 0.281 nan 8.250 nan 0.000 0.458 22 R N 1.316 121.800 120.500 -0.028 0.000 2.328 22 R HA 0.024 4.364 4.340 0.000 0.000 0.207 22 R C 2.149 178.406 176.300 -0.072 0.000 1.056 22 R CA 0.973 57.059 56.100 -0.025 0.000 1.016 22 R CB -0.561 29.715 30.300 -0.040 0.000 0.872 22 R HN 0.505 nan 8.270 nan 0.000 0.471 23 I N -2.938 117.489 120.570 -0.238 0.000 3.241 23 I HA -0.130 4.040 4.170 0.000 0.000 0.280 23 I C 0.224 176.149 176.117 -0.320 0.000 1.320 23 I CA 1.090 62.195 61.300 -0.325 0.000 1.413 23 I CB -0.052 37.656 38.000 -0.486 0.000 1.060 23 I HN -0.038 nan 8.210 nan 0.000 0.500 24 Y N 2.081 122.436 120.300 0.093 0.000 2.720 24 Y HA 0.557 5.107 4.550 0.000 0.000 0.277 24 Y C 1.488 177.537 175.900 0.248 0.000 1.144 24 Y CA -0.986 57.170 58.100 0.094 0.000 1.221 24 Y CB -0.357 38.010 38.460 -0.156 0.000 1.163 24 Y HN 0.101 nan 8.280 nan 0.000 0.537 25 G N -0.283 108.702 108.800 0.308 0.000 2.653 25 G HA2 0.416 4.376 3.960 0.000 0.000 0.265 25 G HA3 0.416 4.376 3.960 0.000 0.000 0.265 25 G C -0.042 175.009 174.900 0.253 0.000 1.237 25 G CA 0.088 45.336 45.100 0.247 0.000 0.946 25 G HN 0.247 nan 8.290 nan 0.000 0.522 26 S N -1.914 113.888 115.700 0.170 0.000 2.973 26 S HA 0.768 5.238 4.470 0.000 0.000 0.317 26 S C -2.123 172.608 174.600 0.220 0.000 1.196 26 S CA -0.521 57.732 58.200 0.090 0.000 0.894 26 S CB 1.313 64.501 63.200 -0.019 0.000 1.292 26 S HN 1.086 nan 8.310 nan 0.000 0.614 27 F N 1.385 121.316 119.950 -0.030 0.000 2.639 27 F HA 0.636 5.164 4.527 0.000 0.000 0.326 27 F C -2.177 173.601 175.800 -0.037 0.000 1.150 27 F CA -1.021 56.970 58.000 -0.015 0.000 1.057 27 F CB 0.605 39.576 39.000 -0.048 0.000 1.300 27 F HN 0.481 nan 8.300 nan 0.000 0.486 28 I N 5.202 125.754 120.570 -0.029 0.000 2.418 28 I HA 0.363 4.533 4.170 0.000 0.000 0.287 28 I C -0.612 175.273 176.117 -0.387 0.000 1.008 28 I CA -0.531 60.581 61.300 -0.312 0.000 1.104 28 I CB 2.030 39.979 38.000 -0.086 0.000 1.264 28 I HN 0.642 nan 8.210 nan 0.000 0.438 29 E N 4.769 124.578 120.200 -0.652 0.000 2.222 29 E HA 0.302 4.652 4.350 0.000 0.000 0.267 29 E C -0.520 175.818 176.600 -0.436 0.000 0.963 29 E CA -0.708 55.427 56.400 -0.443 0.000 0.837 29 E CB 1.034 30.468 29.700 -0.444 0.000 1.183 29 E HN 0.531 nan 8.360 nan 0.000 0.403 30 H N 3.647 122.277 119.070 -0.735 0.000 3.356 30 H HA 0.177 4.734 4.556 0.000 0.000 0.260 30 H C -0.590 174.373 175.328 -0.607 0.000 1.570 30 H CA 0.135 55.651 56.048 -0.886 0.000 1.547 30 H CB -0.183 28.450 29.762 -1.882 0.000 1.774 30 H HN 0.213 nan 8.280 nan 0.000 0.542 31 L N 1.825 122.791 121.223 -0.429 0.000 2.543 31 L HA 0.376 4.717 4.340 0.000 0.000 0.265 31 L C 0.600 177.194 176.870 -0.460 0.000 0.945 31 L CA -0.120 54.408 54.840 -0.519 0.000 0.869 31 L CB 1.355 42.917 42.059 -0.829 0.000 1.294 31 L HN 0.739 nan 8.230 nan 0.000 0.405 32 G N 4.409 112.996 108.800 -0.355 0.000 2.651 32 G HA2 -0.350 3.610 3.960 0.000 0.000 0.315 32 G HA3 -0.350 3.610 3.960 0.000 0.000 0.315 32 G C 0.424 175.209 174.900 -0.192 0.000 1.258 32 G CA 0.629 45.567 45.100 -0.269 0.000 1.002 32 G HN 0.744 nan 8.290 nan 0.000 0.551 33 R N 1.121 121.493 120.500 -0.214 0.000 2.552 33 R HA 0.498 4.838 4.340 0.000 0.000 0.314 33 R C 2.290 178.452 176.300 -0.230 0.000 1.041 33 R CA 0.645 56.647 56.100 -0.163 0.000 1.076 33 R CB 0.200 30.416 30.300 -0.139 0.000 1.290 33 R HN 0.555 nan 8.270 nan 0.000 0.563 34 A N 0.458 123.089 122.820 -0.315 0.000 1.897 34 A HA -0.060 4.260 4.320 0.000 0.000 0.215 34 A C 1.960 179.309 177.584 -0.393 0.000 1.181 34 A CA 1.179 52.997 52.037 -0.365 0.000 0.620 34 A CB 0.005 18.744 19.000 -0.436 0.000 0.821 34 A HN 0.101 nan 8.150 nan 0.000 0.443 35 V N -1.794 117.833 119.914 -0.479 0.000 2.326 35 V HA -0.019 4.101 4.120 0.000 0.000 0.237 35 V C 0.561 176.390 176.094 -0.440 0.000 1.044 35 V CA 0.585 62.516 62.300 -0.614 0.000 1.035 35 V CB -0.850 30.333 31.823 -1.067 0.000 0.675 35 V HN 0.515 nan 8.190 nan 0.000 0.470 36 Y N 1.199 121.425 120.300 -0.124 0.000 2.504 36 Y HA 0.559 5.109 4.550 0.000 0.000 0.351 36 Y C 1.212 177.074 175.900 -0.064 0.000 0.988 36 Y CA 0.195 58.286 58.100 -0.015 0.000 1.239 36 Y CB 0.267 38.717 38.460 -0.016 0.000 1.128 36 Y HN 0.382 nan 8.280 nan 0.000 0.525 37 G N 1.502 110.335 108.800 0.056 0.000 2.175 37 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 37 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 37 G C 0.778 175.638 174.900 -0.066 0.000 0.982 37 G CA 0.148 45.233 45.100 -0.027 0.000 0.641 37 G HN 1.036 nan 8.290 nan 0.000 0.527 38 G N 0.663 109.409 108.800 -0.091 0.000 2.508 38 G HA2 0.493 4.453 3.960 0.000 0.000 0.217 38 G HA3 0.493 4.453 3.960 0.000 0.000 0.217 38 G C 1.677 176.518 174.900 -0.098 0.000 2.004 38 G CA 0.571 45.592 45.100 -0.132 0.000 0.750 38 G HN 1.053 nan 8.290 nan 0.000 0.730 39 I N -2.608 117.827 120.570 -0.224 0.000 2.546 39 I HA 0.271 4.441 4.170 0.000 0.000 0.255 39 I C 0.605 176.789 176.117 0.111 0.000 1.163 39 I CA 0.652 61.794 61.300 -0.262 0.000 1.457 39 I CB 0.091 37.398 38.000 -1.155 0.000 1.092 39 I HN 0.073 nan 8.210 nan 0.000 0.434 40 Y N 2.057 122.333 120.300 -0.039 0.000 2.326 40 Y HA 0.546 5.096 4.550 0.000 0.000 0.329 40 Y C -0.856 175.066 175.900 0.037 0.000 0.973 40 Y CA -1.289 56.848 58.100 0.062 0.000 1.162 40 Y CB 1.074 39.531 38.460 -0.005 0.000 1.147 40 Y HN 0.173 nan 8.280 nan 0.000 0.456 41 E N 8.504 128.516 120.200 -0.314 0.000 2.759 41 E HA 0.277 4.628 4.350 0.000 0.000 0.318 41 E C -2.527 173.892 176.600 -0.301 0.000 1.093 41 E CA -1.890 54.349 56.400 -0.269 0.000 0.762 41 E CB 1.379 31.036 29.700 -0.073 0.000 1.543 41 E HN 0.433 nan 8.360 nan 0.000 0.381 42 P HA -0.157 nan 4.420 nan 0.000 0.216 42 P C 1.298 178.523 177.300 -0.126 0.000 1.154 42 P CA 1.673 64.584 63.100 -0.316 0.000 0.865 42 P CB 0.223 31.747 31.700 -0.292 0.000 0.789 43 G N -1.642 107.103 108.800 -0.092 0.000 2.479 43 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 43 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 43 G C 0.653 175.581 174.900 0.046 0.000 1.115 43 G CA 0.496 45.579 45.100 -0.027 0.000 0.757 43 G HN 0.332 nan 8.290 nan 0.000 0.560 44 H N 1.262 120.291 119.070 -0.068 0.000 2.683 44 H HA 0.236 4.792 4.556 0.000 0.000 0.339 44 H C -1.114 174.200 175.328 -0.022 0.000 1.081 44 H CA -2.500 53.525 56.048 -0.037 0.000 1.432 44 H CB 1.782 31.524 29.762 -0.032 0.000 1.462 44 H HN -0.060 nan 8.280 nan 0.000 0.557 45 P HA -0.120 nan 4.420 nan 0.000 0.220 45 P C 0.376 177.568 177.300 -0.180 0.000 1.148 45 P CA 1.252 64.327 63.100 -0.042 0.000 0.803 45 P CB 0.390 32.094 31.700 0.007 0.000 0.782 46 Q N -0.848 118.672 119.800 -0.465 0.000 2.246 46 Q HA 0.316 4.656 4.340 0.000 0.000 0.202 46 Q C 0.497 176.390 176.000 -0.178 0.000 0.883 46 Q CA -0.455 55.147 55.803 -0.336 0.000 0.952 46 Q CB 0.207 28.692 28.738 -0.423 0.000 1.078 46 Q HN 0.132 nan 8.270 nan 0.000 0.493 47 A N 2.150 124.903 122.820 -0.112 0.000 2.425 47 A HA 0.182 4.502 4.320 0.000 0.000 0.249 47 A C 0.052 177.641 177.584 0.009 0.000 1.084 47 A CA -0.598 51.434 52.037 -0.008 0.000 0.781 47 A CB 0.296 19.289 19.000 -0.011 0.000 1.019 47 A HN 0.284 nan 8.150 nan 0.000 0.490 48 D N 0.782 121.220 120.400 0.063 0.000 2.440 48 D HA 0.078 4.718 4.640 0.000 0.000 0.269 48 D C 0.976 177.297 176.300 0.035 0.000 1.249 48 D CA 0.248 54.287 54.000 0.065 0.000 1.055 48 D CB -0.025 40.851 40.800 0.127 0.000 1.104 48 D HN 0.651 nan 8.370 nan 0.000 0.561 49 E N -0.706 119.520 120.200 0.044 0.000 2.209 49 E HA -0.232 4.118 4.350 0.000 0.000 0.196 49 E C 0.782 177.388 176.600 0.010 0.000 0.993 49 E CA 1.339 57.755 56.400 0.027 0.000 0.819 49 E CB -0.714 29.008 29.700 0.037 0.000 0.745 49 E HN 0.489 nan 8.360 nan 0.000 0.477 50 N N -0.239 118.460 118.700 -0.000 0.000 2.235 50 N HA 0.188 4.928 4.740 0.000 0.000 0.209 50 N C 0.447 175.782 175.510 -0.292 0.000 1.122 50 N CA 0.229 53.218 53.050 -0.102 0.000 0.845 50 N CB 1.334 39.784 38.487 -0.061 0.000 1.004 50 N HN 0.326 nan 8.380 nan 0.000 0.499 51 G N 0.319 108.997 108.800 -0.203 0.000 2.175 51 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 51 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 51 G C -0.245 174.525 174.900 -0.216 0.000 0.982 51 G CA -0.436 44.492 45.100 -0.286 0.000 0.641 51 G HN 0.181 nan 8.290 nan 0.000 0.527 52 F N 1.601 121.666 119.950 0.190 0.000 2.427 52 F HA 0.527 5.054 4.527 0.000 0.000 0.352 52 F C 1.439 177.325 175.800 0.143 0.000 1.100 52 F CA -0.955 57.180 58.000 0.225 0.000 1.191 52 F CB 0.667 39.869 39.000 0.338 0.000 1.128 52 F HN -0.061 nan 8.300 nan 0.000 0.533 53 R N 2.338 123.045 120.500 0.344 0.000 2.399 53 R HA -0.027 4.314 4.340 0.000 0.000 0.324 53 R C 1.176 177.594 176.300 0.198 0.000 1.030 53 R CA -0.100 56.131 56.100 0.219 0.000 0.984 53 R CB 0.358 30.793 30.300 0.225 0.000 0.961 53 R HN 0.621 nan 8.270 nan 0.000 0.433 54 Q N 2.582 122.448 119.800 0.110 0.000 2.124 54 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 54 Q C 1.247 177.281 176.000 0.057 0.000 0.977 54 Q CA 2.252 58.099 55.803 0.073 0.000 0.850 54 Q CB 0.074 28.828 28.738 0.027 0.000 0.901 54 Q HN 0.692 nan 8.270 nan 0.000 0.429 55 D N -1.225 119.203 120.400 0.047 0.000 2.144 55 D HA -0.138 4.502 4.640 0.000 0.000 0.199 55 D C 1.693 178.040 176.300 0.079 0.000 0.984 55 D CA 1.323 55.355 54.000 0.053 0.000 0.834 55 D CB -0.634 40.198 40.800 0.054 0.000 0.955 55 D HN 0.244 nan 8.370 nan 0.000 0.465 56 V N 0.689 120.673 119.914 0.117 0.000 2.453 56 V HA -0.127 3.993 4.120 0.000 0.000 0.247 56 V C 2.731 178.918 176.094 0.155 0.000 1.048 56 V CA 0.839 63.224 62.300 0.142 0.000 1.049 56 V CB -0.433 31.492 31.823 0.170 0.000 0.672 56 V HN 0.135 nan 8.190 nan 0.000 0.457 57 I N -0.070 120.583 120.570 0.139 0.000 2.118 57 I HA -0.248 3.923 4.170 0.000 0.000 0.241 57 I C 2.684 178.787 176.117 -0.024 0.000 1.070 57 I CA 1.538 62.839 61.300 0.001 0.000 1.327 57 I CB -0.328 37.641 38.000 -0.051 0.000 1.034 57 I HN 0.301 nan 8.210 nan 0.000 0.405 58 E N 0.472 120.679 120.200 0.013 0.000 2.110 58 E HA -0.183 4.167 4.350 0.000 0.000 0.193 58 E C 2.313 178.943 176.600 0.051 0.000 0.988 58 E CA 1.210 57.620 56.400 0.015 0.000 0.804 58 E CB -0.386 29.327 29.700 0.022 0.000 0.745 58 E HN 0.508 nan 8.360 nan 0.000 0.458 59 L N 0.240 121.513 121.223 0.083 0.000 2.093 59 L HA -0.136 4.204 4.340 0.000 0.000 0.208 59 L C 2.469 179.457 176.870 0.198 0.000 1.085 59 L CA 0.594 55.530 54.840 0.160 0.000 0.755 59 L CB -0.314 41.830 42.059 0.142 0.000 0.904 59 L HN -0.017 nan 8.230 nan 0.000 0.435 60 V N -0.324 119.653 119.914 0.104 0.000 2.379 60 V HA -0.232 3.888 4.120 0.000 0.000 0.245 60 V C 2.405 178.493 176.094 -0.009 0.000 1.044 60 V CA 1.522 63.851 62.300 0.048 0.000 1.036 60 V CB -0.416 31.416 31.823 0.014 0.000 0.664 60 V HN 0.373 nan 8.190 nan 0.000 0.453 61 K N 0.064 120.439 120.400 -0.042 0.000 2.103 61 K HA -0.258 4.062 4.320 0.000 0.000 0.207 61 K C 2.184 178.773 176.600 -0.017 0.000 1.048 61 K CA 1.886 58.137 56.287 -0.059 0.000 0.930 61 K CB -0.146 32.313 32.500 -0.069 0.000 0.716 61 K HN 0.568 nan 8.250 nan 0.000 0.444 62 E N 0.899 121.124 120.200 0.042 0.000 2.208 62 E HA -0.133 4.217 4.350 0.000 0.000 0.193 62 E C 1.705 178.325 176.600 0.034 0.000 0.988 62 E CA 0.541 56.985 56.400 0.074 0.000 0.828 62 E CB 0.087 29.889 29.700 0.169 0.000 0.763 62 E HN 0.247 nan 8.360 nan 0.000 0.478 63 L N 0.241 121.463 121.223 -0.002 0.000 2.291 63 L HA -0.056 4.284 4.340 0.000 0.000 0.214 63 L C 0.826 177.633 176.870 -0.106 0.000 1.120 63 L CA 0.668 55.450 54.840 -0.095 0.000 0.799 63 L CB -0.242 41.787 42.059 -0.050 0.000 0.925 63 L HN 0.212 nan 8.230 nan 0.000 0.446 64 Q N -0.312 119.447 119.800 -0.069 0.000 2.470 64 Q HA -0.168 4.172 4.340 0.000 0.000 0.294 64 Q C -0.465 175.515 176.000 -0.033 0.000 1.356 64 Q CA -0.149 55.610 55.803 -0.074 0.000 0.805 64 Q CB -1.577 27.093 28.738 -0.113 0.000 1.157 64 Q HN 0.202 nan 8.270 nan 0.000 0.431 65 V N 1.196 121.120 119.914 0.016 0.000 2.421 65 V HA 0.007 4.127 4.120 0.000 0.000 0.271 65 V C -1.134 174.989 176.094 0.048 0.000 1.031 65 V CA -0.328 62.026 62.300 0.090 0.000 1.032 65 V CB 0.811 32.709 31.823 0.125 0.000 1.009 65 V HN 0.271 nan 8.190 nan 0.000 0.477 66 P HA 0.180 nan 4.420 nan 0.000 0.227 66 P C 0.146 177.468 177.300 0.037 0.000 1.161 66 P CA 0.705 63.829 63.100 0.039 0.000 0.788 66 P CB 0.633 32.365 31.700 0.055 0.000 0.822 67 I N -1.083 119.528 120.570 0.069 0.000 2.692 67 I HA 0.386 4.556 4.170 0.000 0.000 0.293 67 I C -1.798 174.390 176.117 0.118 0.000 1.200 67 I CA -1.314 60.027 61.300 0.069 0.000 1.036 67 I CB 2.143 40.167 38.000 0.040 0.000 1.258 67 I HN -0.376 nan 8.210 nan 0.000 0.421 68 I N 6.751 127.416 120.570 0.160 0.000 2.478 68 I HA 0.431 4.601 4.170 0.000 0.000 0.287 68 I C -0.258 176.024 176.117 0.274 0.000 1.042 68 I CA -0.674 60.779 61.300 0.255 0.000 1.067 68 I CB 1.932 40.154 38.000 0.371 0.000 1.233 68 I HN 0.559 nan 8.210 nan 0.000 0.431 69 R N 5.491 126.143 120.500 0.253 0.000 2.491 69 R HA 0.359 4.699 4.340 0.000 0.000 0.283 69 R C -1.756 174.763 176.300 0.365 0.000 1.072 69 R CA 0.172 56.387 56.100 0.192 0.000 1.048 69 R CB 0.715 30.988 30.300 -0.044 0.000 0.983 69 R HN 0.607 nan 8.270 nan 0.000 0.450 70 Y N 5.144 125.459 120.300 0.024 0.000 2.565 70 Y HA 0.303 4.853 4.550 0.000 0.000 0.330 70 Y C -2.487 173.344 175.900 -0.115 0.000 1.150 70 Y CA -1.861 56.142 58.100 -0.162 0.000 1.055 70 Y CB 2.440 40.498 38.460 -0.671 0.000 1.337 70 Y HN 0.538 nan 8.280 nan 0.000 0.457 71 P HA 0.390 nan 4.420 nan 0.000 0.272 71 P C -0.197 176.923 177.300 -0.300 0.000 1.408 71 P CA 0.638 62.989 63.100 -1.247 0.000 0.996 71 P CB 1.065 31.791 31.700 -1.625 0.000 1.481 72 G N -1.809 107.014 108.800 0.038 0.000 2.356 72 G HA2 0.501 4.461 3.960 0.000 0.000 0.294 72 G HA3 0.501 4.461 3.960 0.000 0.000 0.294 72 G C -0.686 174.322 174.900 0.180 0.000 1.423 72 G CA 0.065 45.350 45.100 0.308 0.000 0.806 72 G HN 0.260 nan 8.290 nan 0.000 0.527 73 G N -0.510 108.404 108.800 0.190 0.000 2.746 73 G HA2 -0.019 3.941 3.960 0.000 0.000 0.685 73 G HA3 -0.019 3.941 3.960 0.000 0.000 0.685 73 G C 0.577 175.661 174.900 0.308 0.000 1.350 73 G CA 0.409 45.760 45.100 0.419 0.000 0.837 73 G HN 1.110 nan 8.290 nan 0.000 0.564 74 N N -0.585 118.327 118.700 0.354 0.000 2.205 74 N HA -0.102 4.638 4.740 0.000 0.000 0.186 74 N C 2.048 177.642 175.510 0.140 0.000 1.015 74 N CA 1.798 54.957 53.050 0.180 0.000 0.862 74 N CB -0.396 38.109 38.487 0.030 0.000 0.986 74 N HN 0.595 nan 8.380 nan 0.000 0.429 75 F N 1.710 121.746 119.950 0.144 0.000 2.085 75 F HA -0.246 4.281 4.527 0.000 0.000 0.299 75 F C 2.305 178.106 175.800 0.002 0.000 1.096 75 F CA 1.186 59.236 58.000 0.084 0.000 1.227 75 F CB -0.559 38.492 39.000 0.085 0.000 0.983 75 F HN -0.116 nan 8.300 nan 0.000 0.482 76 V N -0.749 119.156 119.914 -0.014 0.000 2.759 76 V HA -0.217 3.903 4.120 0.000 0.000 0.256 76 V C 2.195 178.253 176.094 -0.061 0.000 1.080 76 V CA 2.207 64.453 62.300 -0.090 0.000 1.101 76 V CB -0.518 31.329 31.823 0.040 0.000 0.698 76 V HN 0.441 nan 8.190 nan 0.000 0.477 77 S N 0.101 115.770 115.700 -0.051 0.000 2.515 77 S HA 0.021 4.491 4.470 0.000 0.000 0.231 77 S C 1.544 176.112 174.600 -0.053 0.000 0.987 77 S CA 0.982 59.165 58.200 -0.029 0.000 0.936 77 S CB 0.143 63.327 63.200 -0.026 0.000 0.766 77 S HN 0.757 nan 8.310 nan 0.000 0.528 78 G N -0.633 108.098 108.800 -0.114 0.000 3.441 78 G HA2 0.234 4.194 3.960 0.000 0.000 0.263 78 G HA3 0.234 4.194 3.960 0.000 0.000 0.263 78 G C -0.265 174.563 174.900 -0.119 0.000 1.014 78 G CA -0.249 44.788 45.100 -0.105 0.000 0.833 78 G HN 0.393 nan 8.290 nan 0.000 0.514 79 Y N 2.178 122.272 120.300 -0.344 0.000 2.323 79 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 79 Y C -0.713 175.089 175.900 -0.163 0.000 1.092 79 Y CA -1.945 55.931 58.100 -0.374 0.000 1.150 79 Y CB 0.971 39.098 38.460 -0.554 0.000 1.200 79 Y HN -0.061 nan 8.280 nan 0.000 0.472 80 N N 7.305 125.689 118.700 -0.526 0.000 2.439 80 N HA 0.012 4.752 4.740 0.000 0.000 0.249 80 N C 0.966 175.883 175.510 -0.988 0.000 1.003 80 N CA -0.423 52.266 53.050 -0.601 0.000 0.942 80 N CB 0.495 38.729 38.487 -0.422 0.000 1.115 80 N HN 0.951 nan 8.380 nan 0.000 0.505 81 W N 2.776 123.614 121.300 -0.770 0.000 2.350 81 W HA -0.134 4.527 4.660 0.000 0.000 0.289 81 W C 0.195 176.461 176.519 -0.422 0.000 1.215 81 W CA 0.611 57.577 57.345 -0.631 0.000 1.236 81 W CB -0.455 28.839 29.460 -0.276 0.000 1.130 81 W HN 0.379 nan 8.180 nan 0.000 0.541 82 E N 1.106 120.673 120.200 -1.055 0.000 2.265 82 E HA -0.169 4.182 4.350 0.000 0.000 0.196 82 E C 1.510 177.891 176.600 -0.366 0.000 0.996 82 E CA 1.717 57.601 56.400 -0.860 0.000 0.832 82 E CB -0.491 28.643 29.700 -0.943 0.000 0.756 82 E HN 0.166 nan 8.360 nan 0.000 0.491 83 D N -0.239 119.962 120.400 -0.332 0.000 2.264 83 D HA -0.060 4.580 4.640 0.000 0.000 0.208 83 D C 1.649 177.960 176.300 0.019 0.000 0.966 83 D CA 1.221 55.140 54.000 -0.135 0.000 0.864 83 D CB -0.250 40.479 40.800 -0.117 0.000 0.933 83 D HN 0.315 nan 8.370 nan 0.000 0.499 84 G N 0.329 109.167 108.800 0.063 0.000 3.189 84 G HA2 0.273 4.233 3.960 0.000 0.000 0.225 84 G HA3 0.273 4.233 3.960 0.000 0.000 0.225 84 G C 0.541 175.556 174.900 0.191 0.000 1.159 84 G CA 0.080 45.316 45.100 0.228 0.000 0.763 84 G HN 0.226 nan 8.290 nan 0.000 0.549 85 V N -3.387 116.589 119.914 0.104 0.000 2.960 85 V HA 0.971 5.091 4.120 0.000 0.000 0.315 85 V C 0.594 176.807 176.094 0.199 0.000 1.087 85 V CA -0.240 62.120 62.300 0.100 0.000 0.982 85 V CB 1.114 32.898 31.823 -0.064 0.000 1.039 85 V HN 1.319 nan 8.190 nan 0.000 0.437 86 G N 2.689 111.788 108.800 0.499 0.000 2.782 86 G HA2 -0.104 3.856 3.960 0.000 0.000 0.228 86 G HA3 -0.104 3.856 3.960 0.000 0.000 0.228 86 G C -2.760 172.352 174.900 0.353 0.000 1.372 86 G CA -0.351 45.215 45.100 0.777 0.000 0.862 86 G HN 1.000 nan 8.290 nan 0.000 0.547 87 P HA 0.109 nan 4.420 nan 0.000 0.261 87 P C 1.027 178.415 177.300 0.147 0.000 1.173 87 P CA 0.271 63.463 63.100 0.154 0.000 0.760 87 P CB 0.472 32.230 31.700 0.097 0.000 0.783 88 K N 3.173 123.654 120.400 0.136 0.000 2.147 88 K HA -0.215 4.105 4.320 0.000 0.000 0.205 88 K C 1.643 178.301 176.600 0.097 0.000 1.049 88 K CA 1.477 57.838 56.287 0.124 0.000 0.936 88 K CB -0.082 32.491 32.500 0.122 0.000 0.722 88 K HN 0.581 nan 8.250 nan 0.000 0.446 89 E N 1.257 121.506 120.200 0.082 0.000 2.268 89 E HA -0.180 4.171 4.350 0.000 0.000 0.195 89 E C 1.236 177.871 176.600 0.059 0.000 0.995 89 E CA 0.878 57.316 56.400 0.063 0.000 0.836 89 E CB 0.232 29.963 29.700 0.052 0.000 0.763 89 E HN 0.151 nan 8.360 nan 0.000 0.491 90 Q N 0.023 119.865 119.800 0.071 0.000 2.360 90 Q HA 0.173 4.513 4.340 0.000 0.000 0.202 90 Q C -0.371 175.667 176.000 0.062 0.000 0.915 90 Q CA 0.102 55.942 55.803 0.063 0.000 0.943 90 Q CB 0.590 29.369 28.738 0.069 0.000 1.064 90 Q HN 0.044 nan 8.270 nan 0.000 0.511 91 R N 2.050 122.596 120.500 0.077 0.000 2.234 91 R HA 0.254 4.594 4.340 0.000 0.000 0.324 91 R C -2.240 174.097 176.300 0.063 0.000 1.054 91 R CA -1.579 54.568 56.100 0.079 0.000 0.912 91 R CB 0.363 30.732 30.300 0.114 0.000 1.030 91 R HN 0.047 nan 8.270 nan 0.000 0.455 92 P HA 0.166 nan 4.420 nan 0.000 0.281 92 P C -0.878 176.455 177.300 0.054 0.000 1.249 92 P CA -0.542 62.578 63.100 0.033 0.000 0.810 92 P CB 0.877 32.581 31.700 0.008 0.000 1.008 93 R N 2.210 122.734 120.500 0.041 0.000 2.298 93 R HA 0.377 4.717 4.340 0.000 0.000 0.310 93 R C 0.488 176.812 176.300 0.039 0.000 1.068 93 R CA -0.407 55.722 56.100 0.049 0.000 0.957 93 R CB 0.547 30.863 30.300 0.027 0.000 1.003 93 R HN 0.345 nan 8.270 nan 0.000 0.454 94 R N 2.539 123.086 120.500 0.079 0.000 2.778 94 R HA 0.400 4.740 4.340 0.000 0.000 0.277 94 R C -0.412 175.940 176.300 0.087 0.000 0.977 94 R CA -1.023 55.118 56.100 0.069 0.000 0.950 94 R CB 1.323 31.689 30.300 0.110 0.000 1.165 94 R HN 0.492 nan 8.270 nan 0.000 0.474 95 L N 2.186 123.424 121.223 0.025 0.000 2.283 95 L HA 0.147 4.487 4.340 0.000 0.000 0.287 95 L C 0.248 177.244 176.870 0.210 0.000 1.073 95 L CA -0.656 54.216 54.840 0.054 0.000 0.822 95 L CB 0.518 42.428 42.059 -0.248 0.000 1.186 95 L HN 0.448 nan 8.230 nan 0.000 0.436 96 D N 3.911 124.525 120.400 0.356 0.000 2.342 96 D HA 0.082 4.722 4.640 0.000 0.000 0.260 96 D C 0.939 177.449 176.300 0.349 0.000 1.278 96 D CA 0.019 54.229 54.000 0.350 0.000 0.910 96 D CB 0.888 41.988 40.800 0.501 0.000 1.079 96 D HN 0.399 nan 8.370 nan 0.000 0.496 97 L N 3.278 124.631 121.223 0.216 0.000 2.395 97 L HA 0.058 4.398 4.340 0.000 0.000 0.218 97 L C 2.294 179.180 176.870 0.026 0.000 1.130 97 L CA 0.463 55.414 54.840 0.185 0.000 0.826 97 L CB -0.321 41.816 42.059 0.129 0.000 0.941 97 L HN 0.463 nan 8.230 nan 0.000 0.451 98 A N 0.067 122.861 122.820 -0.044 0.000 1.877 98 A HA -0.176 4.144 4.320 0.000 0.000 0.216 98 A C 1.449 178.663 177.584 -0.616 0.000 1.186 98 A CA 1.393 53.215 52.037 -0.359 0.000 0.620 98 A CB -0.549 18.222 19.000 -0.382 0.000 0.822 98 A HN 0.608 nan 8.150 nan 0.000 0.443 99 W N -0.792 120.579 121.300 0.118 0.000 2.653 99 W HA 0.353 5.014 4.660 0.000 0.000 0.391 99 W C 0.032 176.528 176.519 -0.039 0.000 0.962 99 W CA -0.533 56.836 57.345 0.040 0.000 1.900 99 W CB 0.720 30.208 29.460 0.046 0.000 1.176 99 W HN 0.011 nan 8.180 nan 0.000 0.582 100 K N 0.825 121.254 120.400 0.049 0.000 3.278 100 K HA -0.185 4.135 4.320 0.000 0.000 0.270 100 K C -0.420 176.046 176.600 -0.224 0.000 0.955 100 K CA 0.982 57.059 56.287 -0.350 0.000 0.723 100 K CB -2.103 30.030 32.500 -0.613 0.000 1.382 100 K HN 0.136 nan 8.250 nan 0.000 0.461 101 S N -0.478 115.368 115.700 0.243 0.000 2.600 101 S HA 0.529 5.000 4.470 0.000 0.000 0.300 101 S C 0.118 175.014 174.600 0.494 0.000 1.087 101 S CA -0.935 57.459 58.200 0.323 0.000 0.965 101 S CB 2.675 66.020 63.200 0.242 0.000 1.089 101 S HN 0.095 nan 8.310 nan 0.000 0.496 102 V N 2.447 122.589 119.914 0.380 0.000 2.455 102 V HA 0.269 4.390 4.120 0.000 0.000 0.273 102 V C 0.188 176.400 176.094 0.197 0.000 1.045 102 V CA -0.225 62.230 62.300 0.258 0.000 0.976 102 V CB 0.714 32.640 31.823 0.171 0.000 0.993 102 V HN 0.823 nan 8.190 nan 0.000 0.475 103 E N 3.590 123.931 120.200 0.235 0.000 2.146 103 E HA 0.260 4.610 4.350 0.000 0.000 0.282 103 E C 1.081 177.785 176.600 0.172 0.000 0.989 103 E CA -0.033 56.519 56.400 0.253 0.000 0.799 103 E CB 1.517 31.494 29.700 0.462 0.000 1.088 103 E HN 0.776 nan 8.360 nan 0.000 0.397 104 T N 1.440 116.028 114.554 0.055 0.000 3.067 104 T HA -0.017 4.334 4.350 0.000 0.000 0.261 104 T C 0.391 175.176 174.700 0.141 0.000 1.110 104 T CA 0.395 62.520 62.100 0.041 0.000 1.113 104 T CB -0.273 68.549 68.868 -0.076 0.000 0.917 104 T HN 0.623 nan 8.240 nan 0.000 0.499 105 N N 1.133 119.994 118.700 0.269 0.000 2.741 105 N HA -0.202 4.538 4.740 0.000 0.000 0.251 105 N C 0.658 176.344 175.510 0.292 0.000 1.112 105 N CA 1.050 54.314 53.050 0.357 0.000 0.750 105 N CB -1.317 37.353 38.487 0.305 0.000 1.119 105 N HN 0.768 nan 8.380 nan 0.000 0.561 106 E N -0.213 120.143 120.200 0.260 0.000 2.153 106 E HA -0.083 4.267 4.350 0.000 0.000 0.194 106 E C 0.329 177.040 176.600 0.186 0.000 0.988 106 E CA 0.767 57.300 56.400 0.221 0.000 0.811 106 E CB 0.254 30.083 29.700 0.215 0.000 0.746 106 E HN 0.254 nan 8.360 nan 0.000 0.466 107 I N 0.685 121.411 120.570 0.261 0.000 2.377 107 I HA 0.371 4.541 4.170 0.000 0.000 0.293 107 I C 0.641 176.966 176.117 0.346 0.000 0.987 107 I CA -0.177 61.176 61.300 0.089 0.000 1.185 107 I CB 1.063 38.925 38.000 -0.230 0.000 1.341 107 I HN 0.032 nan 8.210 nan 0.000 0.455 108 G N 4.468 113.462 108.800 0.325 0.000 3.022 108 G HA2 0.467 4.428 3.960 0.000 0.000 0.284 108 G HA3 0.467 4.428 3.960 0.000 0.000 0.284 108 G C 0.474 175.597 174.900 0.371 0.000 1.375 108 G CA -0.558 44.789 45.100 0.412 0.000 0.902 108 G HN 0.529 nan 8.290 nan 0.000 0.538 109 L N -1.288 120.154 121.223 0.366 0.000 2.131 109 L HA 0.051 4.392 4.340 0.000 0.000 0.210 109 L C 1.747 178.707 176.870 0.150 0.000 1.092 109 L CA 1.986 57.020 54.840 0.323 0.000 0.759 109 L CB -0.610 41.602 42.059 0.256 0.000 0.903 109 L HN 0.319 nan 8.230 nan 0.000 0.435 110 N N 0.561 119.302 118.700 0.068 0.000 2.216 110 N HA -0.138 4.602 4.740 0.000 0.000 0.183 110 N C 1.811 177.353 175.510 0.054 0.000 1.017 110 N CA 1.566 54.526 53.050 -0.150 0.000 0.861 110 N CB -0.140 37.996 38.487 -0.585 0.000 0.986 110 N HN 0.561 nan 8.380 nan 0.000 0.428 111 E N 0.234 120.554 120.200 0.200 0.000 2.072 111 E HA -0.060 4.291 4.350 0.000 0.000 0.191 111 E C 1.566 178.338 176.600 0.287 0.000 0.985 111 E CA 0.469 57.063 56.400 0.325 0.000 0.801 111 E CB -0.314 29.540 29.700 0.256 0.000 0.750 111 E HN 0.268 nan 8.360 nan 0.000 0.452 112 F N 0.734 120.690 119.950 0.010 0.000 2.134 112 F HA -0.220 4.307 4.527 0.000 0.000 0.299 112 F C 1.886 177.635 175.800 -0.086 0.000 1.097 112 F CA 1.199 59.074 58.000 -0.208 0.000 1.264 112 F CB 0.005 38.528 39.000 -0.795 0.000 1.001 112 F HN -0.009 nan 8.300 nan 0.000 0.479 113 M N -0.008 119.616 119.600 0.040 0.000 2.149 113 M HA -0.223 4.258 4.480 0.000 0.000 0.261 113 M C 1.791 178.082 176.300 -0.015 0.000 1.064 113 M CA 1.455 56.788 55.300 0.056 0.000 1.102 113 M CB -1.422 31.375 32.600 0.328 0.000 1.369 113 M HN 0.121 nan 8.290 nan 0.000 0.408 114 D N -0.944 119.503 120.400 0.077 0.000 2.097 114 D HA -0.188 4.452 4.640 0.000 0.000 0.195 114 D C 1.735 177.950 176.300 -0.141 0.000 0.989 114 D CA 1.013 55.077 54.000 0.107 0.000 0.827 114 D CB -0.390 40.624 40.800 0.357 0.000 0.966 114 D HN 0.525 nan 8.370 nan 0.000 0.456 115 W N 2.001 122.919 121.300 -0.636 0.000 2.335 115 W HA -0.185 4.475 4.660 0.000 0.000 0.311 115 W C 2.441 178.540 176.519 -0.699 0.000 1.213 115 W CA 2.559 59.292 57.345 -1.019 0.000 1.274 115 W CB -0.452 28.154 29.460 -1.423 0.000 1.148 115 W HN -0.027 nan 8.180 nan 0.000 0.498 116 A N 0.450 122.905 122.820 -0.608 0.000 1.917 116 A HA -0.309 4.011 4.320 0.000 0.000 0.219 116 A C 2.026 179.321 177.584 -0.481 0.000 1.182 116 A CA 2.327 54.003 52.037 -0.601 0.000 0.633 116 A CB -1.096 17.682 19.000 -0.370 0.000 0.819 116 A HN 0.448 nan 8.150 nan 0.000 0.448 117 K N -1.136 119.062 120.400 -0.337 0.000 2.097 117 K HA -0.137 4.183 4.320 0.000 0.000 0.206 117 K C 1.960 178.384 176.600 -0.293 0.000 1.049 117 K CA 1.640 57.787 56.287 -0.234 0.000 0.933 117 K CB -0.213 32.210 32.500 -0.128 0.000 0.717 117 K HN 0.358 nan 8.250 nan 0.000 0.442 118 M N 0.819 120.175 119.600 -0.407 0.000 2.213 118 M HA -0.110 4.370 4.480 0.000 0.000 0.263 118 M C 2.138 178.169 176.300 -0.449 0.000 1.062 118 M CA 1.256 56.319 55.300 -0.395 0.000 1.105 118 M CB -0.519 31.815 32.600 -0.444 0.000 1.385 118 M HN 0.225 nan 8.290 nan 0.000 0.417 119 V N -3.149 116.377 119.914 -0.645 0.000 3.647 119 V HA 0.483 4.603 4.120 0.000 0.000 0.279 119 V C 1.180 177.065 176.094 -0.348 0.000 1.314 119 V CA 0.538 62.507 62.300 -0.553 0.000 1.125 119 V CB -0.795 30.534 31.823 -0.823 0.000 0.907 119 V HN 0.610 nan 8.190 nan 0.000 0.434 120 G N 0.160 108.781 108.800 -0.298 0.000 2.198 120 G HA2 -0.012 3.948 3.960 0.000 0.000 0.257 120 G HA3 -0.012 3.948 3.960 0.000 0.000 0.257 120 G C 0.187 174.995 174.900 -0.153 0.000 1.042 120 G CA 0.378 45.366 45.100 -0.188 0.000 0.791 120 G HN 1.689 nan 8.290 nan 0.000 0.502 121 A N -0.265 122.442 122.820 -0.188 0.000 2.324 121 A HA 0.807 5.127 4.320 0.000 0.000 0.330 121 A C 0.353 177.892 177.584 -0.075 0.000 1.165 121 A CA 0.129 52.101 52.037 -0.109 0.000 0.813 121 A CB 0.835 19.774 19.000 -0.100 0.000 1.197 121 A HN 1.026 nan 8.150 nan 0.000 0.484 122 E N 0.781 120.965 120.200 -0.026 0.000 2.345 122 E HA 0.539 4.890 4.350 0.000 0.000 0.259 122 E C -1.123 175.496 176.600 0.031 0.000 1.117 122 E CA -0.663 55.734 56.400 -0.006 0.000 0.913 122 E CB 1.089 30.787 29.700 -0.003 0.000 1.057 122 E HN 0.217 nan 8.360 nan 0.000 0.432 123 V N 2.105 122.038 119.914 0.032 0.000 2.417 123 V HA 0.161 4.281 4.120 0.000 0.000 0.291 123 V C -0.463 175.604 176.094 -0.045 0.000 1.024 123 V CA -1.011 61.338 62.300 0.082 0.000 0.861 123 V CB 1.228 33.144 31.823 0.155 0.000 0.985 123 V HN 0.737 nan 8.190 nan 0.000 0.436 124 N N 4.591 123.284 118.700 -0.012 0.000 2.645 124 N HA 0.309 5.049 4.740 0.000 0.000 0.233 124 N C -0.596 174.847 175.510 -0.112 0.000 1.058 124 N CA -0.328 52.669 53.050 -0.088 0.000 0.942 124 N CB 0.713 39.180 38.487 -0.033 0.000 1.210 124 N HN 0.675 nan 8.380 nan 0.000 0.512 125 M N 3.192 122.597 119.600 -0.325 0.000 2.216 125 M HA 0.572 5.052 4.480 0.000 0.000 0.356 125 M C -0.656 175.588 176.300 -0.093 0.000 1.205 125 M CA -0.478 54.644 55.300 -0.297 0.000 1.122 125 M CB 1.161 33.334 32.600 -0.711 0.000 1.571 125 M HN 0.506 nan 8.290 nan 0.000 0.464 126 A N 4.814 127.641 122.820 0.013 0.000 2.317 126 A HA 0.703 5.024 4.320 0.000 0.000 0.327 126 A C -0.814 176.868 177.584 0.163 0.000 1.178 126 A CA -0.708 51.390 52.037 0.103 0.000 0.817 126 A CB 0.648 19.674 19.000 0.044 0.000 1.189 126 A HN 1.088 nan 8.150 nan 0.000 0.489 127 V N 1.122 121.161 119.914 0.208 0.000 2.617 127 V HA 0.489 4.609 4.120 0.000 0.000 0.298 127 V C 0.209 176.384 176.094 0.135 0.000 1.048 127 V CA -1.092 61.310 62.300 0.170 0.000 0.964 127 V CB 1.470 33.370 31.823 0.130 0.000 1.004 127 V HN 0.851 nan 8.190 nan 0.000 0.466 128 N N 3.671 122.449 118.700 0.130 0.000 2.431 128 N HA 0.225 4.965 4.740 0.000 0.000 0.265 128 N C -0.147 175.412 175.510 0.081 0.000 1.184 128 N CA -0.014 53.094 53.050 0.096 0.000 0.943 128 N CB 0.555 39.095 38.487 0.090 0.000 1.080 128 N HN 0.861 nan 8.380 nan 0.000 0.477 129 L N 2.777 124.053 121.223 0.089 0.000 3.066 129 L HA 0.358 4.698 4.340 0.000 0.000 0.265 129 L C 1.579 178.494 176.870 0.074 0.000 1.232 129 L CA -0.383 54.513 54.840 0.093 0.000 1.031 129 L CB 0.597 42.754 42.059 0.163 0.000 1.379 129 L HN 0.602 nan 8.230 nan 0.000 0.563 130 G N 0.398 109.222 108.800 0.040 0.000 2.695 130 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 130 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 130 G C 1.414 176.316 174.900 0.002 0.000 1.295 130 G CA 1.115 46.223 45.100 0.013 0.000 0.882 130 G HN 0.297 nan 8.290 nan 0.000 0.570 131 T N -1.241 113.309 114.554 -0.007 0.000 3.100 131 T HA 0.371 4.721 4.350 0.000 0.000 0.253 131 T C 1.137 175.829 174.700 -0.013 0.000 1.118 131 T CA -0.010 62.082 62.100 -0.014 0.000 1.058 131 T CB 0.199 69.051 68.868 -0.027 0.000 0.953 131 T HN 0.177 nan 8.240 nan 0.000 0.515 132 R N -0.666 119.834 120.500 0.000 0.000 3.029 132 R HA 0.782 5.122 4.340 0.000 0.000 0.239 132 R C 0.260 176.567 176.300 0.013 0.000 1.351 132 R CA -0.832 55.271 56.100 0.005 0.000 1.052 132 R CB 1.516 31.824 30.300 0.014 0.000 1.354 132 R HN 0.247 nan 8.270 nan 0.000 0.499 133 G N -0.302 108.504 108.800 0.010 0.000 3.000 133 G HA2 0.220 4.180 3.960 0.000 0.000 0.170 133 G HA3 0.220 4.180 3.960 0.000 0.000 0.170 133 G C 0.492 175.385 174.900 -0.012 0.000 1.160 133 G CA -0.363 44.735 45.100 -0.003 0.000 0.945 133 G HN 0.608 nan 8.290 nan 0.000 0.593 134 I N -1.394 119.160 120.570 -0.027 0.000 2.500 134 I HA 0.168 4.338 4.170 0.000 0.000 0.252 134 I C 1.735 177.835 176.117 -0.029 0.000 1.142 134 I CA 2.161 63.434 61.300 -0.044 0.000 1.451 134 I CB -0.078 37.888 38.000 -0.058 0.000 1.093 134 I HN 0.346 nan 8.210 nan 0.000 0.430 135 D N 1.888 122.285 120.400 -0.006 0.000 2.117 135 D HA -0.124 4.516 4.640 0.000 0.000 0.198 135 D C 2.232 178.543 176.300 0.018 0.000 0.982 135 D CA 1.769 55.776 54.000 0.012 0.000 0.828 135 D CB 0.102 40.917 40.800 0.024 0.000 0.967 135 D HN 0.438 nan 8.370 nan 0.000 0.464 136 A N 0.254 123.099 122.820 0.041 0.000 1.969 136 A HA 0.138 4.458 4.320 0.000 0.000 0.218 136 A C 2.302 179.916 177.584 0.049 0.000 1.169 136 A CA 1.785 53.897 52.037 0.125 0.000 0.635 136 A CB -0.851 18.240 19.000 0.151 0.000 0.810 136 A HN 0.315 nan 8.150 nan 0.000 0.445 137 A N 1.167 123.970 122.820 -0.028 0.000 1.858 137 A HA -0.177 4.143 4.320 0.000 0.000 0.216 137 A C 2.237 179.690 177.584 -0.218 0.000 1.190 137 A CA 1.779 53.743 52.037 -0.123 0.000 0.617 137 A CB -0.556 18.377 19.000 -0.113 0.000 0.827 137 A HN 0.707 nan 8.150 nan 0.000 0.443 138 R N -0.594 119.812 120.500 -0.157 0.000 2.092 138 R HA -0.085 4.255 4.340 0.000 0.000 0.231 138 R C 1.506 177.700 176.300 -0.177 0.000 1.119 138 R CA 1.678 57.681 56.100 -0.161 0.000 0.970 138 R CB -0.647 29.614 30.300 -0.065 0.000 0.864 138 R HN 0.375 nan 8.270 nan 0.000 0.440 139 N N 0.963 119.558 118.700 -0.176 0.000 2.188 139 N HA -0.120 4.620 4.740 0.000 0.000 0.184 139 N C 1.622 176.867 175.510 -0.442 0.000 1.018 139 N CA 0.899 53.755 53.050 -0.325 0.000 0.858 139 N CB -0.237 37.968 38.487 -0.469 0.000 0.989 139 N HN 0.175 nan 8.380 nan 0.000 0.426 140 L N 0.859 121.754 121.223 -0.547 0.000 2.056 140 L HA -0.014 4.326 4.340 0.000 0.000 0.207 140 L C 1.934 178.556 176.870 -0.413 0.000 1.078 140 L CA 1.199 55.486 54.840 -0.922 0.000 0.749 140 L CB -0.621 40.867 42.059 -0.952 0.000 0.901 140 L HN -0.115 nan 8.230 nan 0.000 0.433 141 V N -0.061 119.590 119.914 -0.439 0.000 2.343 141 V HA -0.300 3.820 4.120 0.000 0.000 0.247 141 V C 2.577 178.620 176.094 -0.084 0.000 1.051 141 V CA 1.966 64.015 62.300 -0.418 0.000 1.036 141 V CB -0.748 30.676 31.823 -0.665 0.000 0.654 141 V HN 0.612 nan 8.190 nan 0.000 0.451 142 E N -0.408 119.759 120.200 -0.056 0.000 2.038 142 E HA -0.302 4.048 4.350 0.000 0.000 0.195 142 E C 2.238 178.955 176.600 0.194 0.000 1.000 142 E CA 1.875 58.332 56.400 0.095 0.000 0.803 142 E CB -0.355 29.402 29.700 0.095 0.000 0.750 142 E HN 0.673 nan 8.360 nan 0.000 0.448 143 Y N 0.610 120.910 120.300 0.001 0.000 2.151 143 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 143 Y C 2.284 178.225 175.900 0.068 0.000 1.166 143 Y CA 1.982 60.114 58.100 0.054 0.000 1.163 143 Y CB -0.333 38.049 38.460 -0.130 0.000 0.974 143 Y HN 0.222 nan 8.280 nan 0.000 0.511 144 C N -0.118 119.318 119.300 0.227 0.000 2.475 144 C HA -0.006 4.454 4.460 0.000 0.000 0.279 144 C C 1.995 177.136 174.990 0.252 0.000 1.322 144 C CA 1.272 60.423 59.018 0.222 0.000 1.734 144 C CB -0.919 26.998 27.740 0.295 0.000 2.005 144 C HN 0.606 nan 8.230 nan 0.000 0.495 145 N N -2.109 116.731 118.700 0.232 0.000 2.297 145 N HA 0.053 4.793 4.740 0.000 0.000 0.208 145 N C 0.359 175.976 175.510 0.178 0.000 1.176 145 N CA 0.039 53.220 53.050 0.218 0.000 0.882 145 N CB -0.254 38.375 38.487 0.237 0.000 1.134 145 N HN 0.531 nan 8.380 nan 0.000 0.489 146 H N 2.000 121.128 119.070 0.097 0.000 2.722 146 H HA 0.087 4.643 4.556 0.000 0.000 0.328 146 H C -1.587 173.783 175.328 0.071 0.000 1.067 146 H CA -1.280 54.818 56.048 0.083 0.000 1.447 146 H CB 1.695 31.512 29.762 0.092 0.000 1.469 146 H HN -0.015 nan 8.280 nan 0.000 0.544 147 P HA -0.130 nan 4.420 nan 0.000 0.213 147 P C -0.118 177.152 177.300 -0.050 0.000 1.170 147 P CA 1.342 64.354 63.100 -0.147 0.000 0.898 147 P CB 0.355 31.939 31.700 -0.193 0.000 0.787 148 S N -5.553 110.124 115.700 -0.039 0.000 2.643 148 S HA 0.505 4.975 4.470 0.000 0.000 0.266 148 S C 0.414 175.115 174.600 0.168 0.000 1.130 148 S CA -0.081 58.166 58.200 0.077 0.000 0.817 148 S CB 0.586 63.804 63.200 0.029 0.000 1.107 148 S HN 0.497 nan 8.310 nan 0.000 0.471 149 G N 0.067 108.952 108.800 0.141 0.000 2.141 149 G HA2 0.006 3.966 3.960 0.000 0.000 0.242 149 G HA3 0.006 3.966 3.960 0.000 0.000 0.242 149 G C 0.120 175.108 174.900 0.148 0.000 0.982 149 G CA 0.661 45.842 45.100 0.136 0.000 0.662 149 G HN 2.158 nan 8.290 nan 0.000 0.527 150 S N -1.751 114.045 115.700 0.161 0.000 2.632 150 S HA 0.659 5.129 4.470 0.000 0.000 0.289 150 S C 0.552 175.228 174.600 0.127 0.000 1.115 150 S CA 0.029 58.307 58.200 0.130 0.000 0.889 150 S CB 1.826 65.074 63.200 0.079 0.000 1.116 150 S HN 1.014 nan 8.310 nan 0.000 0.486 151 Y N 1.205 121.515 120.300 0.018 0.000 2.081 151 Y HA -0.230 4.320 4.550 0.000 0.000 0.280 151 Y C 1.671 177.560 175.900 -0.018 0.000 1.163 151 Y CA 2.031 60.091 58.100 -0.066 0.000 1.135 151 Y CB -0.593 37.733 38.460 -0.224 0.000 0.970 151 Y HN 0.793 nan 8.280 nan 0.000 0.498 152 Y N -0.118 120.306 120.300 0.207 0.000 2.286 152 Y HA -0.138 4.412 4.550 0.000 0.000 0.293 152 Y C 2.977 178.966 175.900 0.149 0.000 1.124 152 Y CA 1.336 59.591 58.100 0.259 0.000 1.178 152 Y CB -0.814 37.904 38.460 0.431 0.000 1.010 152 Y HN 0.285 nan 8.280 nan 0.000 0.536 153 S N -0.529 115.321 115.700 0.250 0.000 2.368 153 S HA -0.175 4.295 4.470 0.000 0.000 0.225 153 S C 1.500 176.127 174.600 0.045 0.000 1.030 153 S CA 1.574 59.863 58.200 0.148 0.000 0.999 153 S CB -0.417 62.949 63.200 0.277 0.000 0.844 153 S HN 0.335 nan 8.310 nan 0.000 0.459 154 D N 1.150 121.565 120.400 0.025 0.000 2.224 154 D HA 0.082 4.722 4.640 0.000 0.000 0.205 154 D C 1.781 178.060 176.300 -0.036 0.000 0.965 154 D CA 0.373 54.365 54.000 -0.014 0.000 0.852 154 D CB -0.373 40.409 40.800 -0.029 0.000 0.947 154 D HN 0.324 nan 8.370 nan 0.000 0.494 155 L N 1.054 122.233 121.223 -0.073 0.000 2.017 155 L HA -0.090 4.250 4.340 0.000 0.000 0.208 155 L C 2.277 179.345 176.870 0.330 0.000 1.073 155 L CA 1.571 56.479 54.840 0.113 0.000 0.745 155 L CB -0.319 41.815 42.059 0.124 0.000 0.894 155 L HN -0.154 nan 8.230 nan 0.000 0.432 156 R N -0.292 120.146 120.500 -0.104 0.000 2.083 156 R HA -0.188 4.152 4.340 0.000 0.000 0.237 156 R C 2.314 178.684 176.300 0.117 0.000 1.137 156 R CA 2.224 58.126 56.100 -0.330 0.000 0.951 156 R CB -0.470 29.387 30.300 -0.737 0.000 0.851 156 R HN 0.461 nan 8.270 nan 0.000 0.434 157 I N 0.833 121.444 120.570 0.069 0.000 2.127 157 I HA -0.284 3.886 4.170 0.000 0.000 0.241 157 I C 2.627 178.805 176.117 0.103 0.000 1.075 157 I CA 1.508 62.859 61.300 0.085 0.000 1.334 157 I CB -0.490 37.534 38.000 0.040 0.000 1.040 157 I HN 0.268 nan 8.210 nan 0.000 0.405 158 A N -0.179 122.694 122.820 0.087 0.000 1.986 158 A HA -0.248 4.072 4.320 0.000 0.000 0.220 158 A C 2.049 179.643 177.584 0.016 0.000 1.171 158 A CA 1.640 53.690 52.037 0.022 0.000 0.640 158 A CB -1.006 17.966 19.000 -0.045 0.000 0.811 158 A HN 0.518 nan 8.150 nan 0.000 0.451 159 H N -1.539 117.642 119.070 0.186 0.000 2.547 159 H HA 0.205 4.761 4.556 0.000 0.000 0.266 159 H C 1.537 177.053 175.328 0.314 0.000 0.988 159 H CA 0.769 56.988 56.048 0.285 0.000 1.147 159 H CB 0.139 30.146 29.762 0.408 0.000 1.365 159 H HN 0.675 nan 8.280 nan 0.000 0.589 160 G N 0.375 109.323 108.800 0.246 0.000 2.143 160 G HA2 -0.230 3.731 3.960 0.000 0.000 0.175 160 G HA3 -0.230 3.731 3.960 0.000 0.000 0.175 160 G C -0.607 174.118 174.900 -0.292 0.000 1.004 160 G CA -0.531 44.553 45.100 -0.026 0.000 0.671 160 G HN 0.352 nan 8.290 nan 0.000 0.512 161 Y N 0.387 120.749 120.300 0.103 0.000 2.787 161 Y HA 0.458 5.008 4.550 0.000 0.000 0.352 161 Y C 1.324 177.227 175.900 0.005 0.000 1.027 161 Y CA -0.500 57.632 58.100 0.055 0.000 1.219 161 Y CB 1.275 39.814 38.460 0.131 0.000 1.110 161 Y HN 0.127 nan 8.280 nan 0.000 0.614 162 K N 0.624 121.049 120.400 0.041 0.000 2.002 162 K HA -0.077 4.243 4.320 0.000 0.000 0.209 162 K C 0.273 176.885 176.600 0.020 0.000 1.048 162 K CA 1.147 57.448 56.287 0.024 0.000 0.930 162 K CB 0.277 32.773 32.500 -0.006 0.000 0.714 162 K HN 0.334 nan 8.250 nan 0.000 0.438 163 E N 2.100 122.302 120.200 0.003 0.000 2.360 163 E HA 0.109 4.459 4.350 0.000 0.000 0.269 163 E C -2.332 174.264 176.600 -0.006 0.000 1.022 163 E CA -2.611 53.784 56.400 -0.008 0.000 0.887 163 E CB 0.675 30.360 29.700 -0.026 0.000 0.990 163 E HN 0.248 nan 8.360 nan 0.000 0.426 164 P HA -0.010 nan 4.420 nan 0.000 0.267 164 P C 0.643 177.981 177.300 0.065 0.000 1.200 164 P CA 0.215 63.366 63.100 0.086 0.000 0.772 164 P CB 0.505 32.257 31.700 0.087 0.000 0.855 165 H N 2.391 121.507 119.070 0.076 0.000 2.456 165 H HA -0.065 4.491 4.556 0.000 0.000 0.296 165 H C 0.387 175.758 175.328 0.070 0.000 1.079 165 H CA 0.696 56.787 56.048 0.072 0.000 1.322 165 H CB -0.016 29.787 29.762 0.067 0.000 1.388 165 H HN 0.514 nan 8.280 nan 0.000 0.538 166 K N 0.488 121.018 120.400 0.217 0.000 3.257 166 K HA -0.180 4.140 4.320 0.000 0.000 0.270 166 K C -0.491 176.208 176.600 0.165 0.000 0.984 166 K CA 0.250 56.641 56.287 0.173 0.000 0.739 166 K CB -2.019 30.546 32.500 0.108 0.000 1.351 166 K HN 0.329 nan 8.250 nan 0.000 0.463 167 I N 1.208 121.894 120.570 0.194 0.000 2.598 167 I HA -0.075 4.095 4.170 0.000 0.000 0.284 167 I C 1.697 177.912 176.117 0.163 0.000 1.140 167 I CA -0.016 61.309 61.300 0.042 0.000 1.420 167 I CB 0.692 38.503 38.000 -0.314 0.000 1.387 167 I HN 0.183 nan 8.210 nan 0.000 0.553 168 K N 3.772 124.214 120.400 0.069 0.000 2.098 168 K HA 0.065 4.386 4.320 0.000 0.000 0.203 168 K C 0.256 176.975 176.600 0.198 0.000 1.051 168 K CA 1.220 57.595 56.287 0.146 0.000 0.957 168 K CB 0.326 32.880 32.500 0.090 0.000 0.738 168 K HN 0.627 nan 8.250 nan 0.000 0.447 169 T N 0.757 115.323 114.554 0.021 0.000 2.847 169 T HA 0.395 4.745 4.350 0.000 0.000 0.291 169 T C -1.550 173.126 174.700 -0.040 0.000 0.998 169 T CA -0.504 61.648 62.100 0.086 0.000 0.967 169 T CB 0.551 69.430 68.868 0.018 0.000 0.954 169 T HN 0.122 nan 8.240 nan 0.000 0.441 170 W N 1.587 122.919 121.300 0.055 0.000 2.666 170 W HA 0.579 5.239 4.660 0.000 0.000 0.334 170 W C -0.381 176.168 176.519 0.049 0.000 1.051 170 W CA -0.820 56.550 57.345 0.042 0.000 1.224 170 W CB 1.036 30.510 29.460 0.023 0.000 1.405 170 W HN 0.492 nan 8.180 nan 0.000 0.513 171 C N 3.184 122.633 119.300 0.248 0.000 2.319 171 C HA 0.434 4.894 4.460 0.000 0.000 0.335 171 C C 0.602 175.720 174.990 0.214 0.000 1.274 171 C CA -0.784 58.347 59.018 0.189 0.000 1.806 171 C CB -0.331 27.474 27.740 0.109 0.000 2.329 171 C HN 0.459 nan 8.230 nan 0.000 0.524 172 L N 4.878 126.227 121.223 0.210 0.000 2.395 172 L HA 0.426 4.766 4.340 0.000 0.000 0.268 172 L C 1.138 178.183 176.870 0.292 0.000 1.223 172 L CA 0.691 55.656 54.840 0.209 0.000 1.093 172 L CB -1.145 41.010 42.059 0.159 0.000 1.349 172 L HN 1.150 nan 8.230 nan 0.000 0.427 173 G N 1.992 110.919 108.800 0.212 0.000 2.725 173 G HA2 -0.276 3.685 3.960 0.000 0.000 0.220 173 G HA3 -0.276 3.685 3.960 0.000 0.000 0.220 173 G C -0.836 174.133 174.900 0.115 0.000 1.357 173 G CA -0.484 44.719 45.100 0.173 0.000 0.866 173 G HN 0.578 nan 8.290 nan 0.000 0.548 174 N N -0.549 118.187 118.700 0.060 0.000 2.471 174 N HA 0.722 5.462 4.740 0.000 0.000 0.288 174 N C 0.528 176.019 175.510 -0.032 0.000 1.220 174 N CA 0.499 53.575 53.050 0.043 0.000 0.893 174 N CB 1.473 39.994 38.487 0.056 0.000 1.256 174 N HN 1.668 nan 8.380 nan 0.000 0.534 175 A N 1.496 124.315 122.820 -0.000 0.000 2.553 175 A HA 0.079 4.399 4.320 0.000 0.000 0.258 175 A C 0.385 177.821 177.584 -0.248 0.000 1.069 175 A CA 0.674 52.640 52.037 -0.119 0.000 0.767 175 A CB -0.673 18.326 19.000 -0.001 0.000 0.997 175 A HN 0.782 nan 8.150 nan 0.000 0.512 176 M N 2.227 121.623 119.600 -0.341 0.000 2.685 176 M HA 0.072 4.552 4.480 0.000 0.000 0.355 176 M C 0.720 176.877 176.300 -0.238 0.000 1.197 176 M CA -0.044 55.103 55.300 -0.255 0.000 0.947 176 M CB 0.437 32.957 32.600 -0.133 0.000 1.346 176 M HN 0.885 nan 8.290 nan 0.000 0.516 177 D N -0.230 119.763 120.400 -0.678 0.000 2.269 177 D HA -0.025 4.615 4.640 0.000 0.000 0.208 177 D C 0.858 176.889 176.300 -0.448 0.000 0.963 177 D CA 0.466 54.020 54.000 -0.743 0.000 0.864 177 D CB -0.198 39.741 40.800 -1.435 0.000 0.936 177 D HN 0.265 nan 8.370 nan 0.000 0.505 178 G N 1.290 109.604 108.800 -0.811 0.000 2.395 178 G HA2 0.339 4.299 3.960 0.000 0.000 0.283 178 G HA3 0.339 4.299 3.960 0.000 0.000 0.283 178 G C -1.550 172.749 174.900 -1.001 0.000 1.178 178 G CA -1.187 43.147 45.100 -1.277 0.000 0.837 178 G HN -0.101 nan 8.290 nan 0.000 0.518 179 P HA -0.125 nan 4.420 nan 0.000 0.224 179 P C 1.040 178.241 177.300 -0.166 0.000 1.142 179 P CA 1.060 63.908 63.100 -0.419 0.000 0.778 179 P CB 0.027 31.608 31.700 -0.199 0.000 0.764 180 W N -0.397 120.826 121.300 -0.128 0.000 3.139 180 W HA 0.334 4.994 4.660 0.000 0.000 0.260 180 W C 0.580 177.036 176.519 -0.104 0.000 1.312 180 W CA -0.462 56.818 57.345 -0.108 0.000 1.606 180 W CB -1.114 28.277 29.460 -0.114 0.000 1.118 180 W HN -0.165 nan 8.180 nan 0.000 0.675 181 Q N 2.040 121.536 119.800 -0.507 0.000 2.293 181 Q HA 0.292 4.632 4.340 0.000 0.000 0.251 181 Q C -0.078 175.847 176.000 -0.125 0.000 0.930 181 Q CA -0.343 55.266 55.803 -0.324 0.000 0.893 181 Q CB 0.706 29.185 28.738 -0.431 0.000 1.215 181 Q HN 0.321 nan 8.270 nan 0.000 0.425 182 I N 3.452 123.975 120.570 -0.078 0.000 2.662 182 I HA 0.099 4.269 4.170 0.000 0.000 0.285 182 I C 1.139 177.238 176.117 -0.029 0.000 1.161 182 I CA 1.048 62.322 61.300 -0.042 0.000 1.415 182 I CB -0.051 37.923 38.000 -0.042 0.000 1.385 182 I HN 0.947 nan 8.210 nan 0.000 0.552 183 G N 4.753 113.549 108.800 -0.007 0.000 2.225 183 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 183 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 183 G C 0.447 175.342 174.900 -0.007 0.000 1.060 183 G CA -0.005 45.092 45.100 -0.004 0.000 0.833 183 G HN 0.947 nan 8.290 nan 0.000 0.498 184 H N 0.397 119.418 119.070 -0.082 0.000 3.092 184 H HA 0.263 4.819 4.556 0.000 0.000 0.332 184 H C 0.102 175.423 175.328 -0.011 0.000 1.029 184 H CA 1.036 57.025 56.048 -0.098 0.000 1.376 184 H CB 0.458 30.135 29.762 -0.141 0.000 1.329 184 H HN 0.397 nan 8.280 nan 0.000 0.598 185 K N 2.844 122.834 120.400 -0.682 0.000 2.469 185 K HA 0.192 4.512 4.320 0.000 0.000 0.254 185 K C -0.191 176.186 176.600 -0.373 0.000 0.939 185 K CA -0.752 55.268 56.287 -0.444 0.000 0.812 185 K CB 2.038 34.514 32.500 -0.040 0.000 1.301 185 K HN 0.798 nan 8.250 nan 0.000 0.433 186 T N -1.361 113.069 114.554 -0.207 0.000 2.726 186 T HA 0.188 4.538 4.350 0.000 0.000 0.294 186 T C 1.273 175.959 174.700 -0.024 0.000 1.013 186 T CA 0.009 62.142 62.100 0.056 0.000 0.996 186 T CB 1.043 69.923 68.868 0.020 0.000 1.016 186 T HN 0.588 nan 8.240 nan 0.000 0.529 187 A N 0.209 122.933 122.820 -0.160 0.000 2.014 187 A HA 0.120 4.440 4.320 0.000 0.000 0.218 187 A C 2.358 179.658 177.584 -0.473 0.000 1.163 187 A CA 1.167 52.757 52.037 -0.745 0.000 0.652 187 A CB -1.040 17.582 19.000 -0.630 0.000 0.808 187 A HN 0.684 nan 8.150 nan 0.000 0.449 188 V N 0.005 119.740 119.914 -0.297 0.000 2.283 188 V HA -0.249 3.871 4.120 0.000 0.000 0.243 188 V C 2.350 178.193 176.094 -0.419 0.000 1.039 188 V CA 2.180 64.247 62.300 -0.389 0.000 1.016 188 V CB -0.923 30.789 31.823 -0.184 0.000 0.650 188 V HN 0.626 nan 8.190 nan 0.000 0.449 189 E N -0.671 119.387 120.200 -0.238 0.000 2.086 189 E HA -0.312 4.039 4.350 0.000 0.000 0.200 189 E C 2.134 178.639 176.600 -0.158 0.000 1.012 189 E CA 2.215 58.511 56.400 -0.173 0.000 0.812 189 E CB -0.330 29.306 29.700 -0.106 0.000 0.743 189 E HN 0.732 nan 8.360 nan 0.000 0.453 190 Y N 0.733 120.877 120.300 -0.259 0.000 2.220 190 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 190 Y C 2.247 178.001 175.900 -0.243 0.000 1.129 190 Y CA 1.634 59.616 58.100 -0.197 0.000 1.161 190 Y CB -0.645 37.736 38.460 -0.130 0.000 0.997 190 Y HN -0.019 nan 8.280 nan 0.000 0.522 191 G N 0.555 109.012 108.800 -0.571 0.000 2.408 191 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 191 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 191 G C 1.796 176.407 174.900 -0.481 0.000 1.150 191 G CA 0.502 45.252 45.100 -0.583 0.000 0.776 191 G HN 0.202 nan 8.290 nan 0.000 0.542 192 R N 0.034 120.224 120.500 -0.516 0.000 2.073 192 R HA 0.060 4.400 4.340 0.000 0.000 0.234 192 R C 2.488 178.636 176.300 -0.253 0.000 1.134 192 R CA 0.900 56.812 56.100 -0.313 0.000 0.952 192 R CB -1.003 29.137 30.300 -0.268 0.000 0.850 192 R HN 0.481 nan 8.270 nan 0.000 0.433 193 I N 0.684 121.098 120.570 -0.260 0.000 2.394 193 I HA -0.191 3.979 4.170 0.000 0.000 0.251 193 I C 2.075 178.045 176.117 -0.245 0.000 1.136 193 I CA 1.105 62.288 61.300 -0.195 0.000 1.425 193 I CB -0.080 37.855 38.000 -0.108 0.000 1.079 193 I HN 0.097 nan 8.210 nan 0.000 0.425 194 A N -0.388 122.185 122.820 -0.413 0.000 1.898 194 A HA -0.264 4.056 4.320 0.000 0.000 0.216 194 A C 2.522 179.932 177.584 -0.291 0.000 1.181 194 A CA 1.544 53.334 52.037 -0.413 0.000 0.620 194 A CB -1.498 17.043 19.000 -0.766 0.000 0.819 194 A HN 0.662 nan 8.150 nan 0.000 0.442 195 C N -0.180 118.952 119.300 -0.279 0.000 2.393 195 C HA -0.146 4.314 4.460 0.000 0.000 0.276 195 C C 2.630 177.411 174.990 -0.349 0.000 1.215 195 C CA 1.792 60.661 59.018 -0.248 0.000 1.743 195 C CB -1.082 26.563 27.740 -0.159 0.000 2.044 195 C HN 0.635 nan 8.230 nan 0.000 0.464 196 E N 0.592 120.627 120.200 -0.275 0.000 2.152 196 E HA -0.015 4.335 4.350 0.000 0.000 0.192 196 E C 2.402 178.847 176.600 -0.259 0.000 0.983 196 E CA 1.293 57.537 56.400 -0.261 0.000 0.818 196 E CB -0.767 28.835 29.700 -0.163 0.000 0.758 196 E HN 0.776 nan 8.360 nan 0.000 0.467 197 A N 1.828 124.517 122.820 -0.219 0.000 1.858 197 A HA -0.077 4.243 4.320 0.000 0.000 0.216 197 A C 2.473 179.904 177.584 -0.255 0.000 1.190 197 A CA 2.117 54.037 52.037 -0.196 0.000 0.617 197 A CB -0.758 18.160 19.000 -0.137 0.000 0.827 197 A HN 0.261 nan 8.150 nan 0.000 0.443 198 A N -0.132 122.532 122.820 -0.259 0.000 1.892 198 A HA -0.249 4.071 4.320 0.000 0.000 0.218 198 A C 2.110 179.456 177.584 -0.397 0.000 1.188 198 A CA 2.187 54.069 52.037 -0.258 0.000 0.631 198 A CB -0.547 18.342 19.000 -0.185 0.000 0.822 198 A HN 0.568 nan 8.150 nan 0.000 0.447 199 K N -0.488 119.561 120.400 -0.586 0.000 2.009 199 K HA -0.151 4.169 4.320 0.000 0.000 0.210 199 K C 1.979 177.947 176.600 -1.052 0.000 1.049 199 K CA 1.939 57.638 56.287 -0.981 0.000 0.929 199 K CB -0.579 31.227 32.500 -1.156 0.000 0.714 199 K HN 0.549 nan 8.250 nan 0.000 0.440 200 V N -1.186 118.381 119.914 -0.578 0.000 2.515 200 V HA -0.207 3.913 4.120 0.000 0.000 0.250 200 V C 2.063 178.056 176.094 -0.168 0.000 1.058 200 V CA 1.486 63.663 62.300 -0.205 0.000 1.064 200 V CB -0.644 31.164 31.823 -0.026 0.000 0.675 200 V HN 0.231 nan 8.190 nan 0.000 0.461 201 M N 0.172 119.608 119.600 -0.274 0.000 2.086 201 M HA -0.142 4.338 4.480 0.000 0.000 0.261 201 M C 2.461 178.612 176.300 -0.248 0.000 1.067 201 M CA 2.345 57.458 55.300 -0.311 0.000 1.116 201 M CB -0.456 31.899 32.600 -0.408 0.000 1.348 201 M HN 0.252 nan 8.290 nan 0.000 0.407 202 K N -0.541 119.704 120.400 -0.258 0.000 2.148 202 K HA -0.162 4.158 4.320 0.000 0.000 0.204 202 K C 1.769 178.349 176.600 -0.033 0.000 1.050 202 K CA 1.147 57.330 56.287 -0.174 0.000 0.942 202 K CB 0.039 32.393 32.500 -0.242 0.000 0.724 202 K HN 0.345 nan 8.250 nan 0.000 0.446 203 W N 0.102 121.372 121.300 -0.051 0.000 2.436 203 W HA -0.069 4.591 4.660 0.000 0.000 0.284 203 W C 1.789 178.291 176.519 -0.028 0.000 1.225 203 W CA 0.340 57.665 57.345 -0.032 0.000 1.271 203 W CB -0.781 28.657 29.460 -0.037 0.000 1.114 203 W HN -0.115 nan 8.180 nan 0.000 0.559 204 V N 0.056 120.063 119.914 0.154 0.000 2.358 204 V HA -0.160 3.960 4.120 0.000 0.000 0.246 204 V C 0.202 176.356 176.094 0.101 0.000 1.047 204 V CA 2.105 64.454 62.300 0.082 0.000 1.035 204 V CB -0.499 31.322 31.823 -0.003 0.000 0.658 204 V HN -0.099 nan 8.190 nan 0.000 0.452 205 D N -1.552 118.882 120.400 0.058 0.000 2.328 205 D HA 0.249 4.889 4.640 0.000 0.000 0.243 205 D C -2.359 173.974 176.300 0.055 0.000 1.324 205 D CA -1.719 52.325 54.000 0.074 0.000 0.966 205 D CB 1.753 42.597 40.800 0.073 0.000 1.324 205 D HN 0.055 nan 8.370 nan 0.000 0.549 206 P HA -0.049 nan 4.420 nan 0.000 0.231 206 P C 1.226 178.560 177.300 0.058 0.000 1.158 206 P CA 0.911 64.049 63.100 0.064 0.000 0.763 206 P CB 0.014 31.766 31.700 0.088 0.000 0.805 207 T N -3.115 111.482 114.554 0.072 0.000 3.118 207 T HA 0.024 4.374 4.350 0.000 0.000 0.260 207 T C 1.003 175.764 174.700 0.102 0.000 1.139 207 T CA -0.199 61.948 62.100 0.079 0.000 1.085 207 T CB -1.073 67.845 68.868 0.084 0.000 0.934 207 T HN 0.154 nan 8.240 nan 0.000 0.518 208 I N -1.264 119.372 120.570 0.110 0.000 3.079 208 I HA 0.565 4.735 4.170 0.000 0.000 0.295 208 I C -0.291 175.911 176.117 0.143 0.000 1.094 208 I CA -1.017 60.388 61.300 0.175 0.000 1.295 208 I CB 0.810 38.928 38.000 0.195 0.000 1.443 208 I HN -0.029 nan 8.210 nan 0.000 0.607 209 E N 2.974 123.304 120.200 0.216 0.000 2.244 209 E HA 0.668 5.019 4.350 0.000 0.000 0.266 209 E C -1.393 175.354 176.600 0.245 0.000 0.914 209 E CA -0.867 55.655 56.400 0.202 0.000 0.794 209 E CB 2.750 32.630 29.700 0.300 0.000 1.210 209 E HN 0.482 nan 8.360 nan 0.000 0.414 210 L N 1.573 122.908 121.223 0.187 0.000 2.385 210 L HA 0.483 4.823 4.340 0.000 0.000 0.273 210 L C -0.960 176.044 176.870 0.224 0.000 0.990 210 L CA -1.084 53.865 54.840 0.182 0.000 0.821 210 L CB 1.960 44.060 42.059 0.068 0.000 1.279 210 L HN 0.235 nan 8.230 nan 0.000 0.412 211 V N 3.575 123.633 119.914 0.239 0.000 2.370 211 V HA 0.360 4.481 4.120 0.000 0.000 0.283 211 V C 0.144 176.352 176.094 0.189 0.000 1.023 211 V CA -0.744 61.696 62.300 0.233 0.000 0.857 211 V CB 1.733 33.661 31.823 0.174 0.000 0.985 211 V HN 0.498 nan 8.190 nan 0.000 0.443 212 V N 1.875 121.894 119.914 0.174 0.000 2.644 212 V HA 0.433 4.553 4.120 0.000 0.000 0.295 212 V C 0.309 176.575 176.094 0.287 0.000 1.053 212 V CA -0.896 61.551 62.300 0.245 0.000 0.987 212 V CB 1.092 33.039 31.823 0.206 0.000 1.006 212 V HN 0.850 nan 8.190 nan 0.000 0.472 213 C N 4.186 123.731 119.300 0.409 0.000 2.627 213 C HA 0.572 5.032 4.460 0.000 0.000 0.404 213 C C 1.463 176.675 174.990 0.371 0.000 1.340 213 C CA 0.384 59.560 59.018 0.263 0.000 1.758 213 C CB -0.900 26.886 27.740 0.078 0.000 2.501 213 C HN 1.210 nan 8.230 nan 0.000 0.588 214 G N 3.264 112.170 108.800 0.177 0.000 2.516 214 G HA2 0.364 4.324 3.960 0.000 0.000 0.276 214 G HA3 0.364 4.324 3.960 0.000 0.000 0.276 214 G C 0.019 174.911 174.900 -0.015 0.000 1.390 214 G CA -0.341 44.888 45.100 0.216 0.000 1.050 214 G HN 0.762 nan 8.290 nan 0.000 0.519 215 S N -0.807 114.872 115.700 -0.035 0.000 2.563 215 S HA 0.127 4.597 4.470 0.000 0.000 0.284 215 S C 1.892 176.507 174.600 0.025 0.000 1.331 215 S CA 0.147 58.239 58.200 -0.179 0.000 1.047 215 S CB 1.356 64.666 63.200 0.183 0.000 0.859 215 S HN 0.815 nan 8.310 nan 0.000 0.514 216 S N 1.351 117.067 115.700 0.027 0.000 2.453 216 S HA -0.044 4.426 4.470 0.000 0.000 0.231 216 S C 0.438 175.246 174.600 0.347 0.000 1.005 216 S CA 0.670 59.053 58.200 0.305 0.000 0.949 216 S CB -0.516 62.876 63.200 0.319 0.000 0.774 216 S HN 0.851 nan 8.310 nan 0.000 0.510 217 N N -0.330 118.495 118.700 0.207 0.000 2.745 217 N HA 0.286 5.026 4.740 0.000 0.000 0.256 217 N C -0.164 175.271 175.510 -0.125 0.000 1.268 217 N CA -0.872 52.232 53.050 0.090 0.000 0.887 217 N CB 0.723 39.280 38.487 0.118 0.000 1.575 217 N HN -0.133 nan 8.380 nan 0.000 0.496 218 R N 0.432 120.633 120.500 -0.498 0.000 2.235 218 R HA 0.118 4.459 4.340 0.000 0.000 0.213 218 R C 0.088 176.071 176.300 -0.528 0.000 1.059 218 R CA 0.934 56.433 56.100 -1.002 0.000 0.997 218 R CB -0.146 29.274 30.300 -1.468 0.000 0.884 218 R HN 0.558 nan 8.270 nan 0.000 0.462 219 N N -0.109 118.443 118.700 -0.245 0.000 2.461 219 N HA -0.030 4.710 4.740 0.000 0.000 0.188 219 N C -0.002 175.517 175.510 0.015 0.000 1.134 219 N CA 0.471 53.466 53.050 -0.092 0.000 0.878 219 N CB 0.146 38.593 38.487 -0.067 0.000 0.972 219 N HN 0.124 nan 8.380 nan 0.000 0.456 220 M N 1.461 121.098 119.600 0.061 0.000 2.249 220 M HA 0.057 4.537 4.480 0.000 0.000 0.340 220 M C -1.007 175.378 176.300 0.142 0.000 1.166 220 M CA -1.439 53.930 55.300 0.114 0.000 1.115 220 M CB -0.095 32.569 32.600 0.106 0.000 1.606 220 M HN -0.150 nan 8.290 nan 0.000 0.448 221 P HA -0.119 nan 4.420 nan 0.000 0.220 221 P C 0.896 178.283 177.300 0.145 0.000 1.144 221 P CA 1.459 64.627 63.100 0.113 0.000 0.800 221 P CB -0.373 31.377 31.700 0.083 0.000 0.772 222 T N -5.316 109.339 114.554 0.169 0.000 3.122 222 T HA 0.116 4.466 4.350 0.000 0.000 0.250 222 T C 0.338 175.191 174.700 0.256 0.000 1.067 222 T CA -0.678 61.550 62.100 0.213 0.000 0.966 222 T CB -1.005 68.025 68.868 0.270 0.000 1.002 222 T HN -0.135 nan 8.240 nan 0.000 0.542 223 F N 2.736 122.761 119.950 0.126 0.000 2.607 223 F HA 0.405 4.932 4.527 0.000 0.000 0.374 223 F C 1.354 177.259 175.800 0.174 0.000 1.104 223 F CA 0.146 58.234 58.000 0.145 0.000 1.296 223 F CB -0.021 39.038 39.000 0.097 0.000 1.085 223 F HN 0.424 nan 8.300 nan 0.000 0.584 224 A N 3.401 125.687 122.820 -0.889 0.000 1.710 224 A HA -0.386 3.934 4.320 0.000 0.000 0.225 224 A C 2.038 179.524 177.584 -0.162 0.000 0.527 224 A CA 1.249 52.862 52.037 -0.708 0.000 1.123 224 A CB -2.317 16.240 19.000 -0.737 0.000 1.445 224 A HN 0.812 nan 8.150 nan 0.000 0.714 225 E N -0.781 119.389 120.200 -0.050 0.000 2.070 225 E HA -0.261 4.089 4.350 0.000 0.000 0.197 225 E C 1.792 178.469 176.600 0.129 0.000 1.004 225 E CA 1.763 58.198 56.400 0.058 0.000 0.805 225 E CB -0.271 29.482 29.700 0.090 0.000 0.744 225 E HN 0.871 nan 8.360 nan 0.000 0.451 226 W N 1.491 122.798 121.300 0.011 0.000 2.315 226 W HA -0.257 4.403 4.660 0.000 0.000 0.323 226 W C 1.642 178.201 176.519 0.068 0.000 1.233 226 W CA 2.106 59.486 57.345 0.059 0.000 1.267 226 W CB -0.318 29.191 29.460 0.082 0.000 1.160 226 W HN 0.116 nan 8.180 nan 0.000 0.474 227 E N 0.429 120.793 120.200 0.273 0.000 2.110 227 E HA -0.141 4.209 4.350 0.000 0.000 0.193 227 E C 2.394 179.032 176.600 0.062 0.000 0.988 227 E CA 2.041 58.549 56.400 0.180 0.000 0.804 227 E CB -0.820 28.974 29.700 0.155 0.000 0.745 227 E HN 0.264 nan 8.360 nan 0.000 0.458 228 A N 0.124 122.983 122.820 0.065 0.000 1.855 228 A HA -0.182 4.138 4.320 0.000 0.000 0.215 228 A C 2.389 179.982 177.584 0.015 0.000 1.191 228 A CA 1.997 54.084 52.037 0.084 0.000 0.613 228 A CB -1.007 18.112 19.000 0.199 0.000 0.829 228 A HN 0.250 nan 8.150 nan 0.000 0.442 229 T N -0.315 114.237 114.554 -0.003 0.000 2.708 229 T HA -0.123 4.227 4.350 0.000 0.000 0.266 229 T C 1.893 176.586 174.700 -0.011 0.000 1.037 229 T CA 1.639 63.732 62.100 -0.010 0.000 1.146 229 T CB -0.428 68.412 68.868 -0.047 0.000 0.865 229 T HN 0.130 nan 8.240 nan 0.000 0.435 230 V N 1.351 121.174 119.914 -0.153 0.000 2.343 230 V HA -0.103 4.017 4.120 0.000 0.000 0.247 230 V C 2.466 178.545 176.094 -0.025 0.000 1.051 230 V CA 1.465 63.672 62.300 -0.155 0.000 1.036 230 V CB -0.578 31.113 31.823 -0.221 0.000 0.654 230 V HN 0.436 nan 8.190 nan 0.000 0.451 231 L N -0.208 121.015 121.223 0.001 0.000 2.093 231 L HA -0.164 4.177 4.340 0.000 0.000 0.208 231 L C 2.347 179.237 176.870 0.034 0.000 1.085 231 L CA 1.666 56.536 54.840 0.049 0.000 0.755 231 L CB -0.593 41.526 42.059 0.099 0.000 0.904 231 L HN 0.377 nan 8.230 nan 0.000 0.435 232 D N -0.761 119.602 120.400 -0.062 0.000 2.182 232 D HA -0.219 4.421 4.640 0.000 0.000 0.201 232 D C 2.131 178.284 176.300 -0.245 0.000 0.986 232 D CA 1.280 55.171 54.000 -0.181 0.000 0.847 232 D CB 0.114 40.779 40.800 -0.224 0.000 0.942 232 D HN 0.315 nan 8.370 nan 0.000 0.467 233 H N -1.656 117.362 119.070 -0.087 0.000 2.482 233 H HA 0.079 4.635 4.556 0.000 0.000 0.286 233 H C 1.637 176.934 175.328 -0.051 0.000 1.017 233 H CA 1.722 57.717 56.048 -0.090 0.000 1.322 233 H CB 0.400 30.070 29.762 -0.153 0.000 1.426 233 H HN 0.324 nan 8.280 nan 0.000 0.546 234 T N -3.520 111.070 114.554 0.061 0.000 3.004 234 T HA -0.034 4.316 4.350 0.000 0.000 0.266 234 T C 1.704 176.431 174.700 0.045 0.000 0.986 234 T CA -0.380 61.750 62.100 0.050 0.000 0.902 234 T CB -0.515 68.333 68.868 -0.033 0.000 1.118 234 T HN 0.085 nan 8.240 nan 0.000 0.522 235 Y N 3.375 123.625 120.300 -0.084 0.000 2.062 235 Y HA -0.261 4.290 4.550 0.000 0.000 0.276 235 Y C 1.786 177.587 175.900 -0.165 0.000 1.189 235 Y CA 2.339 60.367 58.100 -0.119 0.000 1.130 235 Y CB -0.384 37.991 38.460 -0.141 0.000 0.959 235 Y HN 0.178 nan 8.280 nan 0.000 0.499 236 D N -1.688 118.691 120.400 -0.035 0.000 2.219 236 D HA -0.145 4.495 4.640 0.000 0.000 0.205 236 D C 1.498 177.513 176.300 -0.475 0.000 0.970 236 D CA 1.683 55.521 54.000 -0.271 0.000 0.851 236 D CB -0.350 40.197 40.800 -0.423 0.000 0.943 236 D HN 0.614 nan 8.370 nan 0.000 0.488 237 H N -1.023 117.987 119.070 -0.100 0.000 2.592 237 H HA 0.154 4.710 4.556 0.000 0.000 0.265 237 H C 0.769 176.005 175.328 -0.152 0.000 0.955 237 H CA -0.160 55.803 56.048 -0.142 0.000 1.175 237 H CB 0.716 30.377 29.762 -0.169 0.000 1.433 237 H HN -0.023 nan 8.280 nan 0.000 0.537 238 V N -2.571 117.279 119.914 -0.107 0.000 3.113 238 V HA 0.335 4.455 4.120 0.000 0.000 0.316 238 V C -0.122 175.828 176.094 -0.241 0.000 1.125 238 V CA -0.761 61.464 62.300 -0.125 0.000 1.026 238 V CB 2.849 34.624 31.823 -0.080 0.000 1.080 238 V HN 0.012 nan 8.190 nan 0.000 0.444 239 D N -0.797 119.455 120.400 -0.246 0.000 2.482 239 D HA 0.222 4.862 4.640 0.000 0.000 0.251 239 D C -0.698 175.116 176.300 -0.810 0.000 1.073 239 D CA 1.005 54.691 54.000 -0.523 0.000 0.892 239 D CB 0.996 41.488 40.800 -0.513 0.000 1.202 239 D HN 0.638 nan 8.370 nan 0.000 0.496 240 Y N 0.151 120.423 120.300 -0.046 0.000 2.562 240 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 240 Y C -0.625 175.264 175.900 -0.018 0.000 1.045 240 Y CA -1.037 57.053 58.100 -0.016 0.000 1.028 240 Y CB 2.352 40.820 38.460 0.014 0.000 1.297 240 Y HN -0.270 nan 8.280 nan 0.000 0.463 241 I N 1.808 122.459 120.570 0.135 0.000 2.603 241 I HA 0.645 4.815 4.170 0.000 0.000 0.300 241 I C -0.440 175.697 176.117 0.034 0.000 1.017 241 I CA -0.407 60.944 61.300 0.086 0.000 1.098 241 I CB 1.389 39.421 38.000 0.054 0.000 1.279 241 I HN 0.764 nan 8.210 nan 0.000 0.437 242 S N 7.028 122.718 115.700 -0.017 0.000 2.651 242 S HA 0.851 5.321 4.470 0.000 0.000 0.291 242 S C -0.868 173.510 174.600 -0.370 0.000 1.141 242 S CA -0.675 57.421 58.200 -0.173 0.000 1.027 242 S CB 1.719 64.821 63.200 -0.163 0.000 1.043 242 S HN 0.493 nan 8.310 nan 0.000 0.530 243 L N -0.556 120.299 121.223 -0.613 0.000 2.415 243 L HA 0.690 5.030 4.340 0.000 0.000 0.256 243 L C -1.000 175.440 176.870 -0.717 0.000 1.010 243 L CA -1.040 53.329 54.840 -0.784 0.000 0.826 243 L CB 0.208 41.538 42.059 -1.215 0.000 1.405 243 L HN 0.959 nan 8.230 nan 0.000 0.410 244 H N -0.075 118.977 119.070 -0.030 0.000 2.771 244 H HA 0.803 5.359 4.556 0.000 0.000 0.361 244 H C -1.270 174.243 175.328 0.308 0.000 1.108 244 H CA -0.623 55.529 56.048 0.174 0.000 1.201 244 H CB 2.592 32.449 29.762 0.158 0.000 1.681 244 H HN 0.621 nan 8.280 nan 0.000 0.534 245 Q N 2.321 122.329 119.800 0.346 0.000 2.313 245 Q HA 0.325 4.665 4.340 0.000 0.000 0.260 245 Q C -2.201 173.598 176.000 -0.335 0.000 0.972 245 Q CA -0.622 55.219 55.803 0.063 0.000 0.886 245 Q CB 1.173 30.058 28.738 0.245 0.000 1.373 245 Q HN 0.550 nan 8.270 nan 0.000 0.416 246 Y N 2.300 122.555 120.300 -0.075 0.000 2.485 246 Y HA 0.693 5.243 4.550 0.000 0.000 0.345 246 Y C -0.904 174.896 175.900 -0.166 0.000 0.998 246 Y CA -0.624 57.465 58.100 -0.018 0.000 1.059 246 Y CB 1.612 40.192 38.460 0.199 0.000 1.234 246 Y HN 0.547 nan 8.280 nan 0.000 0.461 247 Y N 0.031 120.549 120.300 0.363 0.000 2.602 247 Y HA 0.846 5.396 4.550 0.000 0.000 0.342 247 Y C 0.345 176.406 175.900 0.269 0.000 1.029 247 Y CA -1.837 56.412 58.100 0.249 0.000 1.080 247 Y CB 2.429 41.001 38.460 0.187 0.000 1.284 247 Y HN 0.655 nan 8.280 nan 0.000 0.485 248 G N 0.670 109.672 108.800 0.336 0.000 2.703 248 G HA2 0.269 4.229 3.960 0.000 0.000 0.294 248 G HA3 0.269 4.229 3.960 0.000 0.000 0.294 248 G C -1.754 172.767 174.900 -0.631 0.000 1.451 248 G CA -0.871 44.071 45.100 -0.263 0.000 0.869 248 G HN 0.418 nan 8.290 nan 0.000 0.516 249 N N 0.319 118.065 118.700 -1.590 0.000 3.228 249 N HA 0.157 4.897 4.740 0.000 0.000 0.289 249 N C 1.423 176.458 175.510 -0.791 0.000 1.419 249 N CA -0.535 51.806 53.050 -1.181 0.000 1.088 249 N CB 0.401 38.012 38.487 -1.460 0.000 1.357 249 N HN 0.543 nan 8.380 nan 0.000 0.504 250 R N -0.305 119.868 120.500 -0.546 0.000 2.193 250 R HA -0.025 4.315 4.340 0.000 0.000 0.213 250 R C -0.062 176.160 176.300 -0.130 0.000 1.055 250 R CA 1.028 56.970 56.100 -0.264 0.000 0.995 250 R CB 0.205 30.398 30.300 -0.178 0.000 0.893 250 R HN 0.375 nan 8.270 nan 0.000 0.459 251 D N -0.778 119.541 120.400 -0.135 0.000 2.559 251 D HA -0.007 4.633 4.640 0.000 0.000 0.234 251 D C -0.433 175.833 176.300 -0.057 0.000 1.226 251 D CA -0.469 53.489 54.000 -0.070 0.000 0.830 251 D CB -0.471 40.299 40.800 -0.050 0.000 1.028 251 D HN -0.136 nan 8.370 nan 0.000 0.492 252 N N 1.367 120.021 118.700 -0.077 0.000 2.686 252 N HA -0.198 4.543 4.740 0.000 0.000 0.261 252 N C -0.998 174.496 175.510 -0.025 0.000 1.001 252 N CA 1.016 54.038 53.050 -0.047 0.000 0.764 252 N CB -0.726 37.756 38.487 -0.007 0.000 0.898 252 N HN 0.468 nan 8.380 nan 0.000 0.544 253 D N -0.303 120.077 120.400 -0.034 0.000 2.404 253 D HA 0.262 4.902 4.640 0.000 0.000 0.267 253 D C 0.990 177.332 176.300 0.070 0.000 1.194 253 D CA -0.370 53.643 54.000 0.023 0.000 0.910 253 D CB 0.587 41.407 40.800 0.034 0.000 1.090 253 D HN 0.023 nan 8.370 nan 0.000 0.511 254 T N 0.962 115.563 114.554 0.079 0.000 2.720 254 T HA -0.125 4.225 4.350 0.000 0.000 0.268 254 T C 1.826 176.620 174.700 0.156 0.000 1.037 254 T CA 1.643 63.827 62.100 0.140 0.000 1.144 254 T CB 0.132 69.068 68.868 0.114 0.000 0.864 254 T HN 0.490 nan 8.240 nan 0.000 0.444 255 A N 1.594 124.478 122.820 0.105 0.000 1.930 255 A HA -0.102 4.218 4.320 0.000 0.000 0.217 255 A C 2.188 179.920 177.584 0.246 0.000 1.175 255 A CA 1.800 53.900 52.037 0.105 0.000 0.627 255 A CB -0.703 18.281 19.000 -0.026 0.000 0.815 255 A HN 0.463 nan 8.150 nan 0.000 0.443 256 N N -1.633 117.194 118.700 0.211 0.000 2.216 256 N HA -0.157 4.583 4.740 0.000 0.000 0.183 256 N C 1.548 177.156 175.510 0.164 0.000 1.017 256 N CA 1.443 54.625 53.050 0.220 0.000 0.861 256 N CB -0.415 38.189 38.487 0.195 0.000 0.986 256 N HN 0.478 nan 8.380 nan 0.000 0.428 257 Y N 1.098 121.397 120.300 -0.002 0.000 2.145 257 Y HA -0.030 4.520 4.550 0.000 0.000 0.286 257 Y C 1.812 177.639 175.900 -0.123 0.000 1.145 257 Y CA 1.411 59.469 58.100 -0.069 0.000 1.148 257 Y CB -0.503 37.931 38.460 -0.042 0.000 0.981 257 Y HN 0.084 nan 8.280 nan 0.000 0.507 258 L N -0.521 120.663 121.223 -0.067 0.000 2.275 258 L HA -0.125 4.216 4.340 0.000 0.000 0.215 258 L C 2.484 179.207 176.870 -0.245 0.000 1.119 258 L CA 0.894 55.627 54.840 -0.178 0.000 0.790 258 L CB -0.828 41.223 42.059 -0.014 0.000 0.919 258 L HN 0.283 nan 8.230 nan 0.000 0.443 259 A N -0.124 122.528 122.820 -0.280 0.000 2.167 259 A HA -0.021 4.299 4.320 0.000 0.000 0.214 259 A C 2.190 179.212 177.584 -0.936 0.000 1.151 259 A CA 0.501 52.188 52.037 -0.584 0.000 0.735 259 A CB -0.371 18.239 19.000 -0.650 0.000 0.802 259 A HN 0.350 nan 8.150 nan 0.000 0.467 260 L N 0.531 121.306 121.223 -0.746 0.000 2.187 260 L HA -0.216 4.124 4.340 0.000 0.000 0.213 260 L C 2.903 179.382 176.870 -0.651 0.000 1.100 260 L CA 1.512 55.874 54.840 -0.798 0.000 0.765 260 L CB -0.449 40.981 42.059 -1.048 0.000 0.904 260 L HN 0.643 nan 8.230 nan 0.000 0.437 261 S N -0.229 115.177 115.700 -0.490 0.000 2.442 261 S HA -0.139 4.331 4.470 0.000 0.000 0.236 261 S C 1.853 176.330 174.600 -0.205 0.000 1.007 261 S CA 0.713 58.758 58.200 -0.258 0.000 0.965 261 S CB -0.458 62.609 63.200 -0.221 0.000 0.773 261 S HN 0.418 nan 8.310 nan 0.000 0.504 262 L N 0.934 121.959 121.223 -0.331 0.000 2.093 262 L HA -0.054 4.286 4.340 0.000 0.000 0.208 262 L C 2.982 179.858 176.870 0.011 0.000 1.085 262 L CA 1.880 56.602 54.840 -0.197 0.000 0.755 262 L CB -0.722 41.158 42.059 -0.297 0.000 0.904 262 L HN 0.501 nan 8.230 nan 0.000 0.435 263 E N 0.477 120.715 120.200 0.063 0.000 2.077 263 E HA -0.273 4.077 4.350 0.000 0.000 0.193 263 E C 2.338 179.104 176.600 0.277 0.000 0.989 263 E CA 1.109 57.659 56.400 0.249 0.000 0.800 263 E CB -0.021 29.869 29.700 0.316 0.000 0.746 263 E HN 0.347 nan 8.360 nan 0.000 0.452 264 M N 0.931 120.702 119.600 0.284 0.000 2.159 264 M HA -0.185 4.295 4.480 0.000 0.000 0.263 264 M C 1.990 178.467 176.300 0.294 0.000 1.063 264 M CA 1.788 57.326 55.300 0.396 0.000 1.110 264 M CB -0.114 32.655 32.600 0.281 0.000 1.374 264 M HN 0.117 nan 8.290 nan 0.000 0.411 265 D N -0.168 120.310 120.400 0.131 0.000 2.117 265 D HA -0.224 4.416 4.640 0.000 0.000 0.198 265 D C 1.361 177.778 176.300 0.195 0.000 0.982 265 D CA 1.755 55.785 54.000 0.050 0.000 0.828 265 D CB -0.134 40.638 40.800 -0.046 0.000 0.967 265 D HN 0.470 nan 8.370 nan 0.000 0.464 266 D N -0.940 119.591 120.400 0.218 0.000 2.123 266 D HA -0.163 4.477 4.640 0.000 0.000 0.200 266 D C 1.932 178.435 176.300 0.338 0.000 0.976 266 D CA 0.488 54.636 54.000 0.247 0.000 0.831 266 D CB -0.365 40.562 40.800 0.212 0.000 0.974 266 D HN 0.092 nan 8.370 nan 0.000 0.469 267 F N 1.245 121.297 119.950 0.170 0.000 2.091 267 F HA -0.148 4.380 4.527 0.000 0.000 0.299 267 F C 1.907 177.817 175.800 0.183 0.000 1.103 267 F CA 1.206 59.303 58.000 0.162 0.000 1.228 267 F CB -0.758 38.317 39.000 0.125 0.000 0.984 267 F HN 0.044 nan 8.300 nan 0.000 0.477 268 I N -0.024 120.658 120.570 0.187 0.000 2.179 268 I HA -0.328 3.843 4.170 0.000 0.000 0.242 268 I C 2.603 178.784 176.117 0.107 0.000 1.088 268 I CA 1.468 62.817 61.300 0.081 0.000 1.357 268 I CB -0.478 37.729 38.000 0.346 0.000 1.051 268 I HN 0.045 nan 8.210 nan 0.000 0.409 269 R N 0.173 120.793 120.500 0.201 0.000 2.096 269 R HA -0.111 4.229 4.340 0.000 0.000 0.235 269 R C 2.518 178.882 176.300 0.108 0.000 1.127 269 R CA 1.571 57.745 56.100 0.124 0.000 0.968 269 R CB -0.337 30.066 30.300 0.172 0.000 0.861 269 R HN 0.264 nan 8.270 nan 0.000 0.440 270 S N 0.175 115.984 115.700 0.181 0.000 2.356 270 S HA -0.106 4.364 4.470 0.000 0.000 0.223 270 S C 2.058 176.740 174.600 0.137 0.000 1.032 270 S CA 1.302 59.624 58.200 0.202 0.000 1.005 270 S CB -0.102 63.334 63.200 0.394 0.000 0.867 270 S HN 0.079 nan 8.310 nan 0.000 0.449 271 V N 1.446 121.425 119.914 0.108 0.000 2.427 271 V HA -0.099 4.021 4.120 0.000 0.000 0.248 271 V C 2.291 178.385 176.094 0.000 0.000 1.051 271 V CA 1.151 63.467 62.300 0.028 0.000 1.048 271 V CB -0.706 31.056 31.823 -0.103 0.000 0.666 271 V HN 0.316 nan 8.190 nan 0.000 0.456 272 V N 0.604 120.504 119.914 -0.024 0.000 2.287 272 V HA -0.308 3.812 4.120 0.000 0.000 0.248 272 V C 2.747 178.839 176.094 -0.002 0.000 1.053 272 V CA 2.184 64.456 62.300 -0.046 0.000 1.027 272 V CB -1.207 30.553 31.823 -0.106 0.000 0.646 272 V HN 0.567 nan 8.190 nan 0.000 0.447 273 A N -0.088 122.746 122.820 0.024 0.000 1.908 273 A HA -0.198 4.122 4.320 0.000 0.000 0.218 273 A C 2.173 179.812 177.584 0.092 0.000 1.181 273 A CA 2.067 54.133 52.037 0.047 0.000 0.627 273 A CB -0.583 18.445 19.000 0.047 0.000 0.818 273 A HN 0.528 nan 8.150 nan 0.000 0.445 274 I N -0.179 120.447 120.570 0.094 0.000 2.208 274 I HA -0.311 3.859 4.170 0.000 0.000 0.245 274 I C 2.969 179.171 176.117 0.142 0.000 1.097 274 I CA 1.147 62.539 61.300 0.155 0.000 1.363 274 I CB -0.383 37.675 38.000 0.097 0.000 1.051 274 I HN 0.358 nan 8.210 nan 0.000 0.413 275 A N 0.432 123.309 122.820 0.095 0.000 1.902 275 A HA -0.236 4.084 4.320 0.000 0.000 0.217 275 A C 1.939 179.599 177.584 0.125 0.000 1.181 275 A CA 2.128 54.236 52.037 0.118 0.000 0.623 275 A CB -0.550 18.489 19.000 0.065 0.000 0.818 275 A HN 0.362 nan 8.150 nan 0.000 0.443 276 D N -1.913 118.536 120.400 0.082 0.000 2.224 276 D HA -0.088 4.552 4.640 0.000 0.000 0.205 276 D C 1.613 177.952 176.300 0.065 0.000 0.965 276 D CA 1.235 55.269 54.000 0.058 0.000 0.852 276 D CB -0.387 40.435 40.800 0.036 0.000 0.947 276 D HN 0.624 nan 8.370 nan 0.000 0.494 277 Y N 1.907 122.192 120.300 -0.025 0.000 2.114 277 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 277 Y C 2.022 177.870 175.900 -0.086 0.000 1.143 277 Y CA 1.093 59.165 58.100 -0.047 0.000 1.135 277 Y CB -0.655 37.783 38.460 -0.035 0.000 0.980 277 Y HN -0.191 nan 8.280 nan 0.000 0.499 278 V N 1.596 121.218 119.914 -0.486 0.000 2.427 278 V HA -0.261 3.859 4.120 0.000 0.000 0.248 278 V C 2.520 178.229 176.094 -0.641 0.000 1.051 278 V CA 2.147 64.049 62.300 -0.664 0.000 1.048 278 V CB -0.826 30.757 31.823 -0.401 0.000 0.666 278 V HN 0.400 nan 8.190 nan 0.000 0.456 279 K N 0.699 120.802 120.400 -0.494 0.000 2.020 279 K HA -0.241 4.079 4.320 0.000 0.000 0.212 279 K C 2.181 178.567 176.600 -0.356 0.000 1.050 279 K CA 1.917 57.883 56.287 -0.535 0.000 0.929 279 K CB -0.377 32.056 32.500 -0.112 0.000 0.714 279 K HN 0.422 nan 8.250 nan 0.000 0.443 280 A N 1.343 124.039 122.820 -0.207 0.000 1.930 280 A HA -0.183 4.137 4.320 0.000 0.000 0.217 280 A C 2.043 179.533 177.584 -0.156 0.000 1.175 280 A CA 1.779 53.738 52.037 -0.130 0.000 0.627 280 A CB -0.480 18.499 19.000 -0.035 0.000 0.815 280 A HN 0.445 nan 8.150 nan 0.000 0.443 281 K N 0.057 120.321 120.400 -0.225 0.000 2.057 281 K HA -0.130 4.190 4.320 0.000 0.000 0.207 281 K C 1.581 178.044 176.600 -0.228 0.000 1.049 281 K CA 1.631 57.788 56.287 -0.216 0.000 0.931 281 K CB -0.127 32.172 32.500 -0.335 0.000 0.714 281 K HN 0.399 nan 8.250 nan 0.000 0.440 282 K N 0.364 120.573 120.400 -0.318 0.000 2.426 282 K HA 0.063 4.383 4.320 0.000 0.000 0.193 282 K C -0.222 176.251 176.600 -0.212 0.000 1.028 282 K CA 0.152 56.269 56.287 -0.283 0.000 1.047 282 K CB 0.219 32.476 32.500 -0.405 0.000 0.821 282 K HN 0.170 nan 8.250 nan 0.000 0.513 283 R N 1.039 121.426 120.500 -0.189 0.000 3.416 283 R HA -0.138 4.202 4.340 0.000 0.000 0.263 283 R C -0.171 176.055 176.300 -0.124 0.000 1.053 283 R CA 0.418 56.440 56.100 -0.129 0.000 0.705 283 R CB -2.363 27.883 30.300 -0.090 0.000 1.124 283 R HN 0.070 nan 8.270 nan 0.000 0.444 284 S N -0.040 115.557 115.700 -0.172 0.000 2.586 284 S HA 0.290 4.760 4.470 0.000 0.000 0.274 284 S C 1.156 175.733 174.600 -0.038 0.000 1.281 284 S CA -0.817 57.321 58.200 -0.104 0.000 1.035 284 S CB 1.036 64.169 63.200 -0.111 0.000 0.962 284 S HN 0.198 nan 8.310 nan 0.000 0.512 285 K N 2.107 122.505 120.400 -0.004 0.000 2.393 285 K HA 0.153 4.473 4.320 0.000 0.000 0.193 285 K C 0.359 176.982 176.600 0.039 0.000 1.026 285 K CA 0.217 56.510 56.287 0.010 0.000 1.064 285 K CB -0.111 32.389 32.500 -0.000 0.000 0.833 285 K HN 0.489 nan 8.250 nan 0.000 0.521 286 K N 1.487 121.936 120.400 0.081 0.000 2.205 286 K HA 0.135 4.455 4.320 0.000 0.000 0.279 286 K C -0.744 175.949 176.600 0.155 0.000 1.027 286 K CA -0.005 56.334 56.287 0.086 0.000 0.932 286 K CB 0.909 33.442 32.500 0.055 0.000 1.032 286 K HN -0.217 nan 8.250 nan 0.000 0.466 287 T N 4.755 119.368 114.554 0.098 0.000 2.799 287 T HA 0.345 4.695 4.350 0.000 0.000 0.286 287 T C -0.157 174.607 174.700 0.107 0.000 0.973 287 T CA -0.644 61.542 62.100 0.144 0.000 1.035 287 T CB 0.566 69.552 68.868 0.197 0.000 0.932 287 T HN 0.345 nan 8.240 nan 0.000 0.469 288 I N 3.538 124.132 120.570 0.040 0.000 2.385 288 I HA 0.323 4.493 4.170 0.000 0.000 0.294 288 I C 0.747 176.927 176.117 0.104 0.000 0.988 288 I CA -0.483 60.768 61.300 -0.082 0.000 1.265 288 I CB 0.966 38.804 38.000 -0.270 0.000 1.388 288 I HN 0.649 nan 8.210 nan 0.000 0.480 289 H N 4.939 123.928 119.070 -0.134 0.000 2.713 289 H HA 0.527 5.083 4.556 0.000 0.000 0.340 289 H C -0.966 174.451 175.328 0.147 0.000 1.271 289 H CA -1.062 55.008 56.048 0.036 0.000 1.306 289 H CB 2.294 32.122 29.762 0.111 0.000 1.839 289 H HN 0.177 nan 8.280 nan 0.000 0.627 290 L N 0.514 121.891 121.223 0.257 0.000 2.317 290 L HA 0.200 4.540 4.340 0.000 0.000 0.281 290 L C 0.280 177.234 176.870 0.141 0.000 1.024 290 L CA -0.039 54.880 54.840 0.131 0.000 0.810 290 L CB 1.710 43.769 42.059 -0.000 0.000 1.240 290 L HN 0.381 nan 8.230 nan 0.000 0.427 291 S N 3.143 118.877 115.700 0.057 0.000 2.520 291 S HA 0.415 4.885 4.470 0.000 0.000 0.324 291 S C -0.421 174.198 174.600 0.031 0.000 1.069 291 S CA -0.449 57.748 58.200 -0.005 0.000 1.121 291 S CB -0.129 63.025 63.200 -0.077 0.000 0.971 291 S HN 0.431 nan 8.310 nan 0.000 0.463 292 F N 4.860 124.805 119.950 -0.009 0.000 2.626 292 F HA 0.179 4.706 4.527 0.000 0.000 0.353 292 F C 0.986 176.887 175.800 0.168 0.000 1.230 292 F CA -0.620 57.403 58.000 0.037 0.000 1.298 292 F CB 0.267 39.267 39.000 0.001 0.000 1.670 292 F HN 0.693 nan 8.300 nan 0.000 0.633 293 D N 0.409 121.010 120.400 0.335 0.000 2.328 293 D HA -0.024 4.616 4.640 0.000 0.000 0.226 293 D C -0.343 176.084 176.300 0.213 0.000 1.066 293 D CA 0.274 54.413 54.000 0.231 0.000 0.861 293 D CB -0.029 40.810 40.800 0.066 0.000 0.912 293 D HN 0.414 nan 8.370 nan 0.000 0.521 294 E N 0.635 121.108 120.200 0.455 0.000 2.294 294 E HA 0.320 4.670 4.350 0.000 0.000 0.272 294 E C -1.108 175.627 176.600 0.225 0.000 0.896 294 E CA -0.869 55.655 56.400 0.205 0.000 0.802 294 E CB 1.679 31.374 29.700 -0.008 0.000 1.267 294 E HN 0.328 nan 8.360 nan 0.000 0.406 295 W N 3.092 124.334 121.300 -0.096 0.000 3.372 295 W HA 0.692 5.352 4.660 0.000 0.000 0.315 295 W C -1.463 174.958 176.519 -0.164 0.000 1.223 295 W CA -0.561 56.633 57.345 -0.251 0.000 1.202 295 W CB 1.374 30.608 29.460 -0.377 0.000 1.367 295 W HN 0.453 nan 8.180 nan 0.000 0.531 296 N N 0.286 119.018 118.700 0.054 0.000 3.836 296 N HA 0.221 4.961 4.740 0.000 0.000 0.229 296 N C -1.922 173.800 175.510 0.353 0.000 1.375 296 N CA -0.495 52.617 53.050 0.104 0.000 0.838 296 N CB 2.041 40.566 38.487 0.062 0.000 1.447 296 N HN 0.257 nan 8.380 nan 0.000 0.458 297 V N 1.484 121.602 119.914 0.339 0.000 2.614 297 V HA 0.404 4.524 4.120 0.000 0.000 0.291 297 V C -0.540 175.978 176.094 0.707 0.000 1.049 297 V CA 0.168 62.796 62.300 0.547 0.000 1.038 297 V CB 0.640 32.809 31.823 0.577 0.000 0.980 297 V HN 0.616 nan 8.190 nan 0.000 0.481 298 W N 8.393 129.943 121.300 0.417 0.000 3.089 298 W HA 0.556 5.216 4.660 0.000 0.000 0.333 298 W C -0.836 175.807 176.519 0.206 0.000 1.053 298 W CA -1.506 55.964 57.345 0.209 0.000 1.257 298 W CB 1.168 30.602 29.460 -0.043 0.000 1.281 298 W HN 0.675 nan 8.180 nan 0.000 0.427 299 Y N 1.489 121.872 120.300 0.138 0.000 2.525 299 Y HA 0.144 4.694 4.550 0.000 0.000 0.300 299 Y C 1.458 177.319 175.900 -0.065 0.000 0.988 299 Y CA 0.758 58.782 58.100 -0.127 0.000 0.937 299 Y CB -0.283 38.057 38.460 -0.200 0.000 1.400 299 Y HN 0.249 nan 8.280 nan 0.000 0.572 300 H N 1.742 120.425 119.070 -0.646 0.000 2.394 300 H HA -0.101 4.455 4.556 0.000 0.000 0.297 300 H C 1.807 176.986 175.328 -0.249 0.000 1.113 300 H CA 2.520 58.199 56.048 -0.615 0.000 1.277 300 H CB 0.058 29.467 29.762 -0.588 0.000 1.370 300 H HN 0.521 nan 8.280 nan 0.000 0.506 301 S N -0.152 115.544 115.700 -0.006 0.000 2.577 301 S HA 0.031 4.501 4.470 0.000 0.000 0.219 301 S C 1.369 175.992 174.600 0.038 0.000 0.962 301 S CA -0.185 58.016 58.200 0.002 0.000 0.921 301 S CB 0.166 63.349 63.200 -0.028 0.000 0.789 301 S HN 0.300 nan 8.310 nan 0.000 0.497 302 N N 2.757 121.481 118.700 0.041 0.000 2.104 302 N HA -0.072 4.668 4.740 0.000 0.000 0.190 302 N C 1.634 177.146 175.510 0.004 0.000 1.024 302 N CA 1.469 54.533 53.050 0.024 0.000 0.853 302 N CB -0.266 38.198 38.487 -0.039 0.000 1.008 302 N HN 0.451 nan 8.380 nan 0.000 0.424 303 E N 0.783 120.979 120.200 -0.006 0.000 2.051 303 E HA 0.058 4.408 4.350 0.000 0.000 0.189 303 E C 1.978 178.570 176.600 -0.013 0.000 0.979 303 E CA 0.720 57.113 56.400 -0.012 0.000 0.803 303 E CB -0.484 29.209 29.700 -0.011 0.000 0.761 303 E HN 0.297 nan 8.360 nan 0.000 0.451 304 A N 1.962 124.773 122.820 -0.016 0.000 1.908 304 A HA -0.224 4.096 4.320 0.000 0.000 0.218 304 A C 1.805 179.377 177.584 -0.021 0.000 1.181 304 A CA 1.977 54.001 52.037 -0.023 0.000 0.627 304 A CB -0.515 18.466 19.000 -0.032 0.000 0.818 304 A HN 0.079 nan 8.150 nan 0.000 0.445 305 D N -0.188 120.206 120.400 -0.010 0.000 2.149 305 D HA -0.131 4.509 4.640 0.000 0.000 0.198 305 D C 1.812 178.110 176.300 -0.003 0.000 0.990 305 D CA 1.312 55.310 54.000 -0.003 0.000 0.839 305 D CB -0.308 40.512 40.800 0.033 0.000 0.948 305 D HN 0.506 nan 8.370 nan 0.000 0.460 306 K N 0.011 120.408 120.400 -0.005 0.000 2.286 306 K HA -0.078 4.242 4.320 0.000 0.000 0.203 306 K C 1.667 178.254 176.600 -0.022 0.000 1.045 306 K CA 0.601 56.880 56.287 -0.014 0.000 0.935 306 K CB 0.012 32.502 32.500 -0.017 0.000 0.737 306 K HN 0.250 nan 8.250 nan 0.000 0.460 307 L N 0.919 122.129 121.223 -0.022 0.000 2.607 307 L HA 0.133 4.473 4.340 0.000 0.000 0.228 307 L C 0.346 177.198 176.870 -0.030 0.000 1.123 307 L CA -0.369 54.456 54.840 -0.025 0.000 0.890 307 L CB 0.066 42.112 42.059 -0.022 0.000 1.103 307 L HN 0.044 nan 8.230 nan 0.000 0.468 308 I N 1.497 122.047 120.570 -0.034 0.000 2.533 308 I HA 0.024 4.194 4.170 0.000 0.000 0.284 308 I C 0.845 176.926 176.117 -0.059 0.000 1.109 308 I CA 0.171 61.446 61.300 -0.042 0.000 1.412 308 I CB 0.412 38.388 38.000 -0.041 0.000 1.396 308 I HN 0.081 nan 8.210 nan 0.000 0.543 309 E N 8.172 128.340 120.200 -0.055 0.000 2.373 309 E HA 0.196 4.546 4.350 0.000 0.000 0.267 309 E C -1.981 174.538 176.600 -0.135 0.000 1.032 309 E CA -1.570 54.788 56.400 -0.071 0.000 0.889 309 E CB 0.147 29.830 29.700 -0.028 0.000 0.984 309 E HN 0.337 nan 8.360 nan 0.000 0.425 310 P HA -0.035 nan 4.420 nan 0.000 0.272 310 P C -0.450 176.643 177.300 -0.345 0.000 1.223 310 P CA -0.090 62.650 63.100 -0.601 0.000 0.784 310 P CB 0.286 31.340 31.700 -1.077 0.000 0.923 311 W N -1.904 119.426 121.300 0.050 0.000 2.780 311 W HA -0.201 4.459 4.660 0.000 0.000 0.302 311 W C 0.555 177.093 176.519 0.031 0.000 1.172 311 W CA 0.083 57.454 57.345 0.043 0.000 0.574 311 W CB -2.738 26.742 29.460 0.034 0.000 2.226 311 W HN 0.475 nan 8.180 nan 0.000 1.255 312 T N -2.105 112.550 114.554 0.167 0.000 2.847 312 T HA 0.662 5.012 4.350 0.000 0.000 0.279 312 T C 0.125 174.883 174.700 0.097 0.000 0.984 312 T CA -0.718 61.445 62.100 0.105 0.000 0.988 312 T CB 2.237 71.132 68.868 0.044 0.000 1.040 312 T HN 0.011 nan 8.240 nan 0.000 0.528 313 V N 1.886 121.828 119.914 0.047 0.000 2.432 313 V HA 0.568 4.688 4.120 0.000 0.000 0.275 313 V C 0.958 177.047 176.094 -0.008 0.000 1.043 313 V CA -0.012 62.290 62.300 0.003 0.000 0.925 313 V CB -0.179 31.612 31.823 -0.053 0.000 0.985 313 V HN 1.571 nan 8.190 nan 0.000 0.466 314 A N 5.739 128.563 122.820 0.006 0.000 2.578 314 A HA -0.091 4.229 4.320 0.000 0.000 0.298 314 A C -1.464 176.107 177.584 -0.021 0.000 1.472 314 A CA 0.091 52.135 52.037 0.012 0.000 0.734 314 A CB -1.744 17.278 19.000 0.037 0.000 1.091 314 A HN 0.663 nan 8.150 nan 0.000 0.426 315 P HA 0.292 nan 4.420 nan 0.000 0.272 315 P C -2.674 174.574 177.300 -0.086 0.000 1.223 315 P CA -1.350 61.722 63.100 -0.046 0.000 0.784 315 P CB 0.037 31.714 31.700 -0.038 0.000 0.923 316 P HA 0.215 nan 4.420 nan 0.000 0.230 316 P C -0.276 176.940 177.300 -0.140 0.000 1.791 316 P CA 0.153 63.187 63.100 -0.111 0.000 1.020 316 P CB -0.202 31.448 31.700 -0.083 0.000 1.977 317 L N 2.051 123.158 121.223 -0.194 0.000 2.357 317 L HA 0.258 4.599 4.340 0.000 0.000 0.273 317 L C 1.146 177.826 176.870 -0.316 0.000 1.080 317 L CA -0.888 53.811 54.840 -0.236 0.000 0.803 317 L CB 0.463 42.338 42.059 -0.307 0.000 1.174 317 L HN 0.008 nan 8.230 nan 0.000 0.443 318 L N 1.294 122.347 121.223 -0.282 0.000 4.089 318 L HA -0.214 4.126 4.340 0.000 0.000 0.408 318 L C 0.238 176.904 176.870 -0.340 0.000 1.184 318 L CA 0.796 55.409 54.840 -0.379 0.000 0.947 318 L CB -1.519 40.109 42.059 -0.718 0.000 2.066 318 L HN 0.642 nan 8.230 nan 0.000 0.851 319 E N 0.448 120.504 120.200 -0.240 0.000 1.979 319 E HA 0.156 4.506 4.350 0.000 0.000 0.285 319 E C 0.075 176.542 176.600 -0.221 0.000 1.188 319 E CA -0.485 55.779 56.400 -0.227 0.000 1.214 319 E CB -0.009 29.585 29.700 -0.176 0.000 1.210 319 E HN 0.281 nan 8.360 nan 0.000 0.477 320 D N 1.434 121.659 120.400 -0.292 0.000 2.414 320 D HA 0.057 4.697 4.640 0.000 0.000 0.242 320 D C -0.056 175.926 176.300 -0.531 0.000 1.129 320 D CA 0.204 53.971 54.000 -0.388 0.000 0.885 320 D CB 0.817 41.300 40.800 -0.528 0.000 1.198 320 D HN 0.216 nan 8.370 nan 0.000 0.437 321 I N 3.421 123.716 120.570 -0.458 0.000 2.328 321 I HA 0.142 4.312 4.170 0.000 0.000 0.287 321 I C -0.275 175.570 176.117 -0.453 0.000 1.012 321 I CA -0.653 60.454 61.300 -0.322 0.000 1.195 321 I CB -0.287 37.625 38.000 -0.147 0.000 1.350 321 I HN 0.224 nan 8.210 nan 0.000 0.464 322 Y N 5.519 125.835 120.300 0.027 0.000 2.326 322 Y HA 0.186 4.737 4.550 0.000 0.000 0.333 322 Y C 1.002 176.964 175.900 0.104 0.000 1.240 322 Y CA -0.177 57.985 58.100 0.103 0.000 1.365 322 Y CB 0.636 39.195 38.460 0.165 0.000 1.289 322 Y HN 0.630 nan 8.280 nan 0.000 0.548 323 N N 0.213 119.115 118.700 0.336 0.000 2.813 323 N HA 0.176 4.916 4.740 0.000 0.000 0.320 323 N C 0.189 175.919 175.510 0.367 0.000 1.315 323 N CA -0.687 52.536 53.050 0.288 0.000 0.871 323 N CB -0.039 38.581 38.487 0.221 0.000 1.241 323 N HN 0.455 nan 8.380 nan 0.000 0.602 324 F N 0.399 120.468 119.950 0.200 0.000 2.206 324 F HA 0.051 4.578 4.527 0.000 0.000 0.298 324 F C 1.985 177.913 175.800 0.215 0.000 1.090 324 F CA 1.618 59.739 58.000 0.202 0.000 1.323 324 F CB -0.399 38.706 39.000 0.175 0.000 1.028 324 F HN 0.787 nan 8.300 nan 0.000 0.492 325 E N -0.769 119.433 120.200 0.005 0.000 2.204 325 E HA -0.213 4.137 4.350 0.000 0.000 0.195 325 E C 1.405 178.065 176.600 0.099 0.000 0.990 325 E CA 1.498 57.873 56.400 -0.042 0.000 0.821 325 E CB -0.626 29.196 29.700 0.204 0.000 0.750 325 E HN 0.342 nan 8.360 nan 0.000 0.477 326 D N 1.380 121.939 120.400 0.264 0.000 2.149 326 D HA -0.055 4.586 4.640 0.000 0.000 0.201 326 D C 2.035 178.375 176.300 0.067 0.000 0.972 326 D CA 1.518 55.709 54.000 0.318 0.000 0.835 326 D CB -0.228 40.882 40.800 0.516 0.000 0.966 326 D HN 0.354 nan 8.370 nan 0.000 0.476 327 A N 0.742 123.573 122.820 0.019 0.000 1.933 327 A HA -0.106 4.214 4.320 0.000 0.000 0.218 327 A C 2.359 179.821 177.584 -0.204 0.000 1.175 327 A CA 0.844 52.834 52.037 -0.079 0.000 0.628 327 A CB -0.702 18.330 19.000 0.053 0.000 0.814 327 A HN 0.197 nan 8.150 nan 0.000 0.444 328 L N -1.133 119.930 121.223 -0.266 0.000 2.093 328 L HA -0.130 4.210 4.340 0.000 0.000 0.208 328 L C 2.487 179.268 176.870 -0.149 0.000 1.085 328 L CA 0.836 55.560 54.840 -0.194 0.000 0.755 328 L CB -0.510 41.405 42.059 -0.240 0.000 0.904 328 L HN 0.426 nan 8.230 nan 0.000 0.435 329 L N -0.553 120.554 121.223 -0.193 0.000 2.093 329 L HA -0.121 4.219 4.340 0.000 0.000 0.208 329 L C 2.333 179.123 176.870 -0.133 0.000 1.085 329 L CA 1.565 56.258 54.840 -0.245 0.000 0.755 329 L CB -0.367 41.405 42.059 -0.479 0.000 0.904 329 L HN -0.084 nan 8.230 nan 0.000 0.435 330 V N -0.020 119.841 119.914 -0.088 0.000 2.427 330 V HA -0.182 3.938 4.120 0.000 0.000 0.248 330 V C 2.586 178.605 176.094 -0.125 0.000 1.051 330 V CA 1.656 63.959 62.300 0.005 0.000 1.048 330 V CB -1.363 30.458 31.823 -0.004 0.000 0.666 330 V HN 0.628 nan 8.190 nan 0.000 0.456 331 G N -1.223 107.401 108.800 -0.292 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 1.730 176.630 174.900 -0.000 0.000 1.154 331 G CA 1.348 46.195 45.100 -0.421 0.000 0.767 331 G HN 0.541 nan 8.290 nan 0.000 0.552 332 C N 0.489 119.780 119.300 -0.015 0.000 2.422 332 C HA 0.074 4.534 4.460 0.000 0.000 0.279 332 C C 3.016 177.929 174.990 -0.129 0.000 1.305 332 C CA 1.021 60.019 59.018 -0.034 0.000 1.757 332 C CB -0.835 26.848 27.740 -0.094 0.000 1.962 332 C HN 0.469 nan 8.230 nan 0.000 0.499 333 M N 0.027 119.511 119.600 -0.193 0.000 2.156 333 M HA -0.070 4.410 4.480 0.000 0.000 0.264 333 M C 2.080 178.073 176.300 -0.513 0.000 1.067 333 M CA 1.599 56.679 55.300 -0.367 0.000 1.131 333 M CB -0.444 31.900 32.600 -0.425 0.000 1.368 333 M HN 0.310 nan 8.290 nan 0.000 0.416 334 L N 0.154 121.135 121.223 -0.403 0.000 2.042 334 L HA -0.217 4.123 4.340 0.000 0.000 0.210 334 L C 2.349 179.096 176.870 -0.205 0.000 1.076 334 L CA 1.332 55.991 54.840 -0.301 0.000 0.749 334 L CB -0.544 41.449 42.059 -0.110 0.000 0.893 334 L HN 0.267 nan 8.230 nan 0.000 0.432 335 I N -0.885 119.622 120.570 -0.104 0.000 2.315 335 I HA -0.258 3.912 4.170 0.000 0.000 0.248 335 I C 2.421 178.458 176.117 -0.133 0.000 1.117 335 I CA 1.327 62.590 61.300 -0.061 0.000 1.404 335 I CB -0.378 37.647 38.000 0.041 0.000 1.071 335 I HN 0.249 nan 8.210 nan 0.000 0.419 336 T N 1.134 115.569 114.554 -0.197 0.000 2.777 336 T HA -0.110 4.240 4.350 0.000 0.000 0.266 336 T C 1.922 176.455 174.700 -0.279 0.000 1.040 336 T CA 1.213 63.162 62.100 -0.253 0.000 1.141 336 T CB -0.295 68.418 68.868 -0.259 0.000 0.868 336 T HN 0.228 nan 8.240 nan 0.000 0.444 337 L N 0.284 121.316 121.223 -0.319 0.000 2.017 337 L HA -0.089 4.251 4.340 0.000 0.000 0.208 337 L C 2.724 179.503 176.870 -0.151 0.000 1.073 337 L CA 1.371 56.046 54.840 -0.275 0.000 0.745 337 L CB -0.608 41.199 42.059 -0.421 0.000 0.894 337 L HN 0.280 nan 8.230 nan 0.000 0.432 338 M N -0.594 118.921 119.600 -0.142 0.000 2.108 338 M HA -0.237 4.243 4.480 0.000 0.000 0.261 338 M C 2.254 178.550 176.300 -0.007 0.000 1.066 338 M CA 1.697 56.963 55.300 -0.058 0.000 1.107 338 M CB -0.426 32.155 32.600 -0.031 0.000 1.356 338 M HN 0.103 nan 8.290 nan 0.000 0.406 339 K N -0.622 119.747 120.400 -0.051 0.000 2.211 339 K HA -0.168 4.153 4.320 0.000 0.000 0.204 339 K C 0.698 177.381 176.600 0.139 0.000 1.047 339 K CA 1.010 57.276 56.287 -0.036 0.000 0.935 339 K CB -0.148 32.241 32.500 -0.185 0.000 0.728 339 K HN 0.386 nan 8.250 nan 0.000 0.452 340 H N -1.199 117.860 119.070 -0.017 0.000 2.469 340 H HA 0.270 4.826 4.556 0.000 0.000 0.286 340 H C 0.953 176.287 175.328 0.010 0.000 1.106 340 H CA -0.290 55.760 56.048 0.003 0.000 1.055 340 H CB 0.294 30.058 29.762 0.003 0.000 1.618 340 H HN 0.138 nan 8.280 nan 0.000 0.559 341 A N 0.690 123.584 122.820 0.123 0.000 2.076 341 A HA -0.206 4.114 4.320 0.000 0.000 0.220 341 A C 2.021 179.666 177.584 0.102 0.000 1.160 341 A CA 1.747 53.833 52.037 0.081 0.000 0.653 341 A CB -0.094 18.949 19.000 0.071 0.000 0.801 341 A HN 0.496 nan 8.150 nan 0.000 0.455 342 D N -1.153 119.306 120.400 0.098 0.000 2.219 342 D HA -0.146 4.494 4.640 0.000 0.000 0.205 342 D C 1.634 177.968 176.300 0.057 0.000 0.970 342 D CA 1.017 55.068 54.000 0.086 0.000 0.851 342 D CB -0.237 40.596 40.800 0.056 0.000 0.943 342 D HN 0.361 nan 8.370 nan 0.000 0.488 343 R N -0.346 120.149 120.500 -0.010 0.000 2.435 343 R HA 0.260 4.600 4.340 0.000 0.000 0.221 343 R C -0.037 176.289 176.300 0.044 0.000 0.885 343 R CA -0.062 55.952 56.100 -0.144 0.000 1.018 343 R CB 0.876 31.007 30.300 -0.282 0.000 1.259 343 R HN 0.074 nan 8.270 nan 0.000 0.597 344 V N 3.674 123.648 119.914 0.100 0.000 2.348 344 V HA 0.203 4.323 4.120 0.000 0.000 0.270 344 V C 0.833 176.995 176.094 0.113 0.000 1.037 344 V CA -0.023 62.349 62.300 0.121 0.000 0.872 344 V CB 1.526 33.421 31.823 0.121 0.000 1.002 344 V HN -0.031 nan 8.190 nan 0.000 0.464 345 K N 4.174 124.658 120.400 0.140 0.000 2.367 345 K HA 0.448 4.768 4.320 0.000 0.000 0.195 345 K C 0.038 176.611 176.600 -0.046 0.000 1.060 345 K CA 0.503 56.841 56.287 0.086 0.000 1.022 345 K CB 0.987 33.616 32.500 0.215 0.000 0.894 345 K HN 0.513 nan 8.250 nan 0.000 0.540 346 I N 0.240 120.764 120.570 -0.077 0.000 2.686 346 I HA 0.453 4.623 4.170 0.000 0.000 0.295 346 I C -1.148 174.987 176.117 0.030 0.000 1.114 346 I CA -1.029 60.215 61.300 -0.093 0.000 1.038 346 I CB 2.403 40.263 38.000 -0.232 0.000 1.238 346 I HN -0.162 nan 8.210 nan 0.000 0.420 347 A N 3.920 126.795 122.820 0.092 0.000 2.572 347 A HA 0.845 5.165 4.320 0.000 0.000 0.295 347 A C -1.683 176.096 177.584 0.325 0.000 1.072 347 A CA -0.465 51.730 52.037 0.265 0.000 0.691 347 A CB 1.778 20.922 19.000 0.240 0.000 1.291 347 A HN 0.717 nan 8.150 nan 0.000 0.404 348 C N 1.515 121.035 119.300 0.366 0.000 2.432 348 C HA 0.522 4.982 4.460 0.000 0.000 0.334 348 C C -0.223 174.645 174.990 -0.203 0.000 1.155 348 C CA -0.484 58.625 59.018 0.151 0.000 1.335 348 C CB 0.341 28.146 27.740 0.108 0.000 1.964 348 C HN 0.900 nan 8.230 nan 0.000 0.444 349 L N 3.895 124.807 121.223 -0.518 0.000 2.500 349 L HA 0.435 4.775 4.340 0.000 0.000 0.272 349 L C 0.565 177.124 176.870 -0.519 0.000 1.149 349 L CA 0.639 54.829 54.840 -1.083 0.000 0.897 349 L CB 0.266 41.567 42.059 -1.263 0.000 1.178 349 L HN 0.817 nan 8.230 nan 0.000 0.473 350 A N 6.435 129.020 122.820 -0.392 0.000 2.253 350 A HA 0.627 4.947 4.320 0.000 0.000 0.316 350 A C -0.203 177.266 177.584 -0.192 0.000 1.327 350 A CA -0.463 51.539 52.037 -0.059 0.000 0.917 350 A CB 0.285 19.450 19.000 0.274 0.000 1.162 350 A HN 0.842 nan 8.150 nan 0.000 0.535 351 Q N 0.911 120.529 119.800 -0.304 0.000 3.017 351 Q HA 0.428 4.768 4.340 0.000 0.000 0.299 351 Q C 0.257 176.056 176.000 -0.335 0.000 1.046 351 Q CA -0.990 54.595 55.803 -0.363 0.000 0.821 351 Q CB 1.029 29.429 28.738 -0.563 0.000 1.481 351 Q HN 0.565 nan 8.270 nan 0.000 0.494 352 L N -0.053 121.000 121.223 -0.283 0.000 2.202 352 L HA 0.225 4.565 4.340 0.000 0.000 0.205 352 L C -0.245 176.508 176.870 -0.194 0.000 1.083 352 L CA 1.131 55.844 54.840 -0.212 0.000 0.790 352 L CB 1.096 43.113 42.059 -0.071 0.000 0.942 352 L HN 0.335 nan 8.230 nan 0.000 0.452 353 V N 0.890 120.669 119.914 -0.226 0.000 2.623 353 V HA 0.403 4.523 4.120 0.000 0.000 0.304 353 V C 0.271 176.203 176.094 -0.271 0.000 1.054 353 V CA -0.704 61.466 62.300 -0.218 0.000 0.882 353 V CB 1.496 33.207 31.823 -0.186 0.000 1.002 353 V HN 0.325 nan 8.190 nan 0.000 0.424 354 N N 1.770 120.309 118.700 -0.269 0.000 1.964 354 N HA -0.194 4.546 4.740 0.000 0.000 0.221 354 N C 0.407 175.736 175.510 -0.301 0.000 0.848 354 N CA 1.996 54.879 53.050 -0.279 0.000 3.585 354 N CB -0.710 37.626 38.487 -0.252 0.000 0.745 354 N HN 0.550 nan 8.380 nan 0.000 0.357 355 V N 4.103 123.806 119.914 -0.351 0.000 2.405 355 V HA 0.211 4.331 4.120 0.000 0.000 0.264 355 V C 1.180 177.034 176.094 -0.400 0.000 1.048 355 V CA 0.141 62.180 62.300 -0.434 0.000 0.966 355 V CB -0.392 31.106 31.823 -0.541 0.000 1.015 355 V HN 0.387 nan 8.190 nan 0.000 0.477 356 I N 2.898 123.247 120.570 -0.368 0.000 3.775 356 I HA -0.219 3.951 4.170 0.000 0.000 0.126 356 I C 0.220 176.322 176.117 -0.025 0.000 1.037 356 I CA 0.741 61.941 61.300 -0.168 0.000 2.738 356 I CB -1.310 36.512 38.000 -0.297 0.000 1.374 356 I HN 0.604 nan 8.210 nan 0.000 0.342 357 A N 5.085 127.927 122.820 0.037 0.000 2.435 357 A HA 0.895 5.215 4.320 0.000 0.000 0.304 357 A C -1.614 175.928 177.584 -0.071 0.000 1.064 357 A CA -1.382 50.583 52.037 -0.122 0.000 0.727 357 A CB 1.538 20.410 19.000 -0.213 0.000 1.284 357 A HN 0.313 nan 8.150 nan 0.000 0.415 358 P HA 0.066 nan 4.420 nan 0.000 0.233 358 P C -0.077 177.212 177.300 -0.018 0.000 1.167 358 P CA 1.025 64.052 63.100 -0.121 0.000 0.770 358 P CB 0.123 31.664 31.700 -0.266 0.000 0.837 359 I N 0.195 120.687 120.570 -0.130 0.000 2.447 359 I HA 0.312 4.482 4.170 0.000 0.000 0.287 359 I C 0.073 175.959 176.117 -0.384 0.000 1.023 359 I CA -0.716 60.466 61.300 -0.196 0.000 1.083 359 I CB 1.839 39.804 38.000 -0.059 0.000 1.245 359 I HN -0.262 nan 8.210 nan 0.000 0.434 360 M N 4.639 123.812 119.600 -0.711 0.000 2.598 360 M HA 0.558 5.038 4.480 0.000 0.000 0.317 360 M C -0.140 175.797 176.300 -0.605 0.000 1.179 360 M CA -0.520 54.307 55.300 -0.789 0.000 0.936 360 M CB 2.121 33.904 32.600 -1.362 0.000 1.713 360 M HN 0.644 nan 8.290 nan 0.000 0.460 361 T N -1.007 113.373 114.554 -0.290 0.000 2.901 361 T HA 0.763 5.113 4.350 0.000 0.000 0.293 361 T C -0.757 173.937 174.700 -0.010 0.000 1.084 361 T CA -0.836 61.204 62.100 -0.100 0.000 1.008 361 T CB 2.569 71.394 68.868 -0.072 0.000 1.170 361 T HN 0.614 nan 8.240 nan 0.000 0.509 362 E N 0.405 120.627 120.200 0.037 0.000 2.288 362 E HA 0.357 4.707 4.350 0.000 0.000 0.268 362 E C -0.849 175.700 176.600 -0.085 0.000 0.885 362 E CA -1.089 55.320 56.400 0.015 0.000 0.767 362 E CB 2.188 31.935 29.700 0.078 0.000 1.220 362 E HN 0.561 nan 8.360 nan 0.000 0.427 363 K N 2.366 122.706 120.400 -0.099 0.000 2.447 363 K HA -0.042 4.278 4.320 0.000 0.000 0.281 363 K C 0.012 176.487 176.600 -0.209 0.000 1.031 363 K CA 0.406 56.597 56.287 -0.160 0.000 1.019 363 K CB 0.118 32.558 32.500 -0.100 0.000 0.918 363 K HN 0.579 nan 8.250 nan 0.000 0.476 364 N N 1.223 119.682 118.700 -0.403 0.000 2.713 364 N HA -0.182 4.558 4.740 0.000 0.000 0.251 364 N C -0.059 175.345 175.510 -0.178 0.000 1.117 364 N CA 1.232 54.059 53.050 -0.371 0.000 0.770 364 N CB -0.533 37.892 38.487 -0.104 0.000 1.137 364 N HN 0.841 nan 8.380 nan 0.000 0.566 365 G N -0.286 108.399 108.800 -0.191 0.000 3.251 365 G HA2 0.690 4.651 3.960 0.000 0.000 0.248 365 G HA3 0.690 4.651 3.960 0.000 0.000 0.248 365 G C -2.887 172.102 174.900 0.148 0.000 1.320 365 G CA -0.552 44.569 45.100 0.035 0.000 0.982 365 G HN -0.032 nan 8.290 nan 0.000 0.575 366 P HA 0.474 nan 4.420 nan 0.000 0.276 366 P C -0.826 176.616 177.300 0.237 0.000 1.252 366 P CA -0.088 63.134 63.100 0.204 0.000 0.802 366 P CB 1.504 33.315 31.700 0.184 0.000 1.035 367 A N 2.270 125.209 122.820 0.198 0.000 2.330 367 A HA 0.763 5.083 4.320 0.000 0.000 0.327 367 A C -0.760 176.925 177.584 0.168 0.000 1.155 367 A CA -0.576 51.522 52.037 0.101 0.000 0.803 367 A CB 0.766 19.800 19.000 0.058 0.000 1.208 367 A HN 0.670 nan 8.150 nan 0.000 0.477 368 W N 0.972 122.262 121.300 -0.017 0.000 3.029 368 W HA 0.626 5.286 4.660 0.000 0.000 0.339 368 W C -1.403 175.068 176.519 -0.081 0.000 1.198 368 W CA -1.163 56.156 57.345 -0.045 0.000 1.148 368 W CB 0.886 30.335 29.460 -0.018 0.000 1.451 368 W HN 0.573 nan 8.180 nan 0.000 0.564 369 K N 2.505 122.959 120.400 0.090 0.000 2.248 369 K HA 0.173 4.493 4.320 0.000 0.000 0.281 369 K C 0.477 177.184 176.600 0.179 0.000 1.054 369 K CA -0.473 55.714 56.287 -0.166 0.000 0.903 369 K CB 1.642 33.723 32.500 -0.698 0.000 1.077 369 K HN 0.223 nan 8.250 nan 0.000 0.474 370 Q N 0.788 120.655 119.800 0.112 0.000 2.535 370 Q HA -0.024 4.316 4.340 0.000 0.000 0.228 370 Q C 1.489 177.661 176.000 0.287 0.000 1.062 370 Q CA 0.358 56.332 55.803 0.284 0.000 0.967 370 Q CB 0.543 29.426 28.738 0.242 0.000 1.273 370 Q HN 0.811 nan 8.270 nan 0.000 0.554 371 T N -1.886 112.894 114.554 0.377 0.000 2.699 371 T HA -0.212 4.138 4.350 0.000 0.000 0.268 371 T C 1.811 176.674 174.700 0.271 0.000 1.036 371 T CA 2.004 64.348 62.100 0.406 0.000 1.147 371 T CB -0.593 68.515 68.868 0.400 0.000 0.862 371 T HN 0.707 nan 8.240 nan 0.000 0.446 372 I N -1.981 118.648 120.570 0.097 0.000 2.830 372 I HA 0.060 4.230 4.170 0.000 0.000 0.263 372 I C 2.420 178.487 176.117 -0.084 0.000 1.230 372 I CA 0.719 61.967 61.300 -0.087 0.000 1.480 372 I CB -0.854 36.933 38.000 -0.355 0.000 1.095 372 I HN 0.053 nan 8.210 nan 0.000 0.455 373 Y N 1.763 121.934 120.300 -0.214 0.000 2.151 373 Y HA -0.323 4.227 4.550 0.000 0.000 0.284 373 Y C 2.168 177.889 175.900 -0.298 0.000 1.166 373 Y CA 1.862 59.785 58.100 -0.295 0.000 1.163 373 Y CB -0.567 37.617 38.460 -0.459 0.000 0.974 373 Y HN 0.165 nan 8.280 nan 0.000 0.511 374 Y N 0.060 120.487 120.300 0.211 0.000 2.109 374 Y HA -0.143 4.407 4.550 0.000 0.000 0.285 374 Y C -0.122 175.559 175.900 -0.366 0.000 1.131 374 Y CA 1.546 59.644 58.100 -0.004 0.000 1.121 374 Y CB -2.303 36.152 38.460 -0.008 0.000 0.987 374 Y HN 0.155 nan 8.280 nan 0.000 0.495 375 P HA -0.203 nan 4.420 nan 0.000 0.218 375 P C 1.605 178.750 177.300 -0.258 0.000 1.149 375 P CA 1.470 64.130 63.100 -0.734 0.000 0.817 375 P CB -0.277 30.615 31.700 -1.347 0.000 0.785 376 F N 0.334 120.120 119.950 -0.274 0.000 2.113 376 F HA -0.130 4.397 4.527 0.000 0.000 0.297 376 F C 2.474 178.184 175.800 -0.150 0.000 1.103 376 F CA 1.423 59.319 58.000 -0.172 0.000 1.248 376 F CB -0.750 38.111 39.000 -0.233 0.000 0.999 376 F HN -0.254 nan 8.300 nan 0.000 0.475 377 M N -0.070 119.448 119.600 -0.135 0.000 2.082 377 M HA -0.276 4.204 4.480 0.000 0.000 0.258 377 M C 2.261 178.589 176.300 0.046 0.000 1.069 377 M CA 2.002 57.240 55.300 -0.103 0.000 1.102 377 M CB -0.977 31.681 32.600 0.098 0.000 1.336 377 M HN 0.237 nan 8.290 nan 0.000 0.404 378 H N 0.177 119.328 119.070 0.136 0.000 2.321 378 H HA 0.005 4.561 4.556 0.000 0.000 0.300 378 H C 2.156 177.654 175.328 0.284 0.000 1.087 378 H CA 1.942 58.219 56.048 0.382 0.000 1.319 378 H CB -1.098 29.145 29.762 0.801 0.000 1.379 378 H HN 0.523 nan 8.280 nan 0.000 0.501 379 A N -0.089 122.859 122.820 0.212 0.000 1.908 379 A HA -0.220 4.100 4.320 0.000 0.000 0.218 379 A C 2.685 179.806 177.584 -0.773 0.000 1.181 379 A CA 2.278 54.149 52.037 -0.276 0.000 0.627 379 A CB -0.863 17.965 19.000 -0.287 0.000 0.818 379 A HN 0.445 nan 8.150 nan 0.000 0.445 380 S N -1.068 114.077 115.700 -0.925 0.000 2.377 380 S HA -0.067 4.403 4.470 0.000 0.000 0.223 380 S C 1.886 176.068 174.600 -0.697 0.000 1.030 380 S CA 1.376 58.819 58.200 -1.261 0.000 0.970 380 S CB -0.396 62.243 63.200 -0.935 0.000 0.830 380 S HN 0.268 nan 8.310 nan 0.000 0.473 381 V N 0.429 120.042 119.914 -0.502 0.000 2.323 381 V HA -0.032 4.088 4.120 0.000 0.000 0.244 381 V C 1.579 177.411 176.094 -0.437 0.000 1.041 381 V CA 1.469 63.466 62.300 -0.505 0.000 1.025 381 V CB -0.780 30.627 31.823 -0.693 0.000 0.656 381 V HN 0.613 nan 8.190 nan 0.000 0.451 382 Y N 0.167 120.479 120.300 0.021 0.000 2.485 382 Y HA 0.497 5.047 4.550 0.000 0.000 0.260 382 Y C 1.788 177.829 175.900 0.234 0.000 1.173 382 Y CA 0.131 58.290 58.100 0.099 0.000 1.252 382 Y CB -0.073 38.425 38.460 0.065 0.000 1.123 382 Y HN 0.191 nan 8.280 nan 0.000 0.524 383 G N 0.453 109.397 108.800 0.239 0.000 4.044 383 G HA2 0.162 4.122 3.960 0.000 0.000 0.297 383 G HA3 0.162 4.122 3.960 0.000 0.000 0.297 383 G C 0.172 175.221 174.900 0.248 0.000 1.101 383 G CA -0.461 44.816 45.100 0.294 0.000 0.884 383 G HN -0.126 nan 8.290 nan 0.000 0.538 384 R N 0.609 121.209 120.500 0.167 0.000 2.368 384 R HA 0.755 5.095 4.340 0.000 0.000 0.302 384 R C 0.495 176.865 176.300 0.118 0.000 1.002 384 R CA 0.357 56.549 56.100 0.153 0.000 0.929 384 R CB 1.290 31.642 30.300 0.087 0.000 1.073 384 R HN 0.421 nan 8.270 nan 0.000 0.464 385 G N 0.320 109.180 108.800 0.099 0.000 2.270 385 G HA2 -0.123 3.837 3.960 0.000 0.000 0.268 385 G HA3 -0.123 3.837 3.960 0.000 0.000 0.268 385 G C -1.576 173.378 174.900 0.091 0.000 1.312 385 G CA -0.859 44.275 45.100 0.058 0.000 1.050 385 G HN 0.334 nan 8.290 nan 0.000 0.474 386 V N 1.669 121.645 119.914 0.103 0.000 2.364 386 V HA 0.613 4.733 4.120 0.000 0.000 0.272 386 V C 1.101 177.308 176.094 0.189 0.000 1.036 386 V CA 0.155 62.544 62.300 0.149 0.000 0.880 386 V CB 0.761 32.694 31.823 0.183 0.000 0.991 386 V HN 1.775 nan 8.190 nan 0.000 0.460 387 A N 7.074 129.992 122.820 0.164 0.000 2.491 387 A HA 0.519 4.840 4.320 0.000 0.000 0.261 387 A C -0.187 177.504 177.584 0.179 0.000 1.101 387 A CA -0.037 52.097 52.037 0.163 0.000 0.772 387 A CB -0.180 18.895 19.000 0.126 0.000 1.043 387 A HN 0.814 nan 8.150 nan 0.000 0.501 388 L N 2.955 124.289 121.223 0.186 0.000 2.343 388 L HA 0.260 4.600 4.340 0.000 0.000 0.275 388 L C 0.902 177.878 176.870 0.178 0.000 1.056 388 L CA -0.762 54.205 54.840 0.212 0.000 0.804 388 L CB 0.904 43.096 42.059 0.222 0.000 1.203 388 L HN 0.735 nan 8.230 nan 0.000 0.440 389 H N 4.670 123.832 119.070 0.155 0.000 3.046 389 H HA 0.085 4.641 4.556 0.000 0.000 0.303 389 H C -2.209 173.149 175.328 0.049 0.000 1.002 389 H CA -0.984 55.132 56.048 0.113 0.000 1.460 389 H CB 0.951 30.802 29.762 0.149 0.000 1.493 389 H HN 0.261 nan 8.280 nan 0.000 0.559 390 P HA 0.059 nan 4.420 nan 0.000 0.287 390 P C -0.874 176.384 177.300 -0.071 0.000 1.281 390 P CA -0.446 62.584 63.100 -0.118 0.000 0.781 390 P CB 1.278 32.895 31.700 -0.139 0.000 0.903 391 V N 5.824 125.724 119.914 -0.024 0.000 2.257 391 V HA 0.333 4.453 4.120 0.000 0.000 0.269 391 V C 0.530 176.603 176.094 -0.034 0.000 1.040 391 V CA -0.380 61.904 62.300 -0.026 0.000 0.813 391 V CB 0.309 32.071 31.823 -0.102 0.000 1.065 391 V HN 0.446 nan 8.190 nan 0.000 0.457 392 I N 2.806 123.362 120.570 -0.023 0.000 2.460 392 I HA 0.489 4.659 4.170 0.000 0.000 0.298 392 I C 0.288 176.401 176.117 -0.006 0.000 0.989 392 I CA -0.092 61.198 61.300 -0.016 0.000 1.173 392 I CB 2.132 40.122 38.000 -0.017 0.000 1.338 392 I HN 0.525 nan 8.210 nan 0.000 0.456 393 S N 4.506 120.207 115.700 0.002 0.000 2.566 393 S HA 0.589 5.059 4.470 0.000 0.000 0.324 393 S C -0.778 173.839 174.600 0.028 0.000 1.081 393 S CA -0.365 57.843 58.200 0.012 0.000 1.105 393 S CB 0.798 64.004 63.200 0.009 0.000 0.981 393 S HN 0.643 nan 8.310 nan 0.000 0.464 394 S N 5.324 121.048 115.700 0.040 0.000 2.549 394 S HA 0.812 5.282 4.470 0.000 0.000 0.280 394 S C -2.882 171.779 174.600 0.100 0.000 1.109 394 S CA -1.350 56.895 58.200 0.075 0.000 0.905 394 S CB 1.263 64.510 63.200 0.079 0.000 1.081 394 S HN 0.587 nan 8.310 nan 0.000 0.477 395 P HA 0.383 nan 4.420 nan 0.000 0.274 395 P C -1.189 176.240 177.300 0.215 0.000 1.260 395 P CA -0.251 62.993 63.100 0.239 0.000 0.793 395 P CB 0.191 32.098 31.700 0.345 0.000 1.048 396 K N -0.752 119.718 120.400 0.117 0.000 2.555 396 K HA 0.667 4.987 4.320 0.000 0.000 0.279 396 K C -1.239 175.279 176.600 -0.136 0.000 0.986 396 K CA -0.955 55.236 56.287 -0.161 0.000 0.880 396 K CB 1.847 34.277 32.500 -0.116 0.000 1.474 396 K HN 0.613 nan 8.250 nan 0.000 0.433 397 Y N -1.773 118.312 120.300 -0.359 0.000 2.597 397 Y HA 0.560 5.110 4.550 0.000 0.000 0.340 397 Y C -1.877 173.957 175.900 -0.109 0.000 1.097 397 Y CA -1.187 56.788 58.100 -0.208 0.000 1.037 397 Y CB 1.730 40.021 38.460 -0.281 0.000 1.305 397 Y HN 0.440 nan 8.280 nan 0.000 0.463 398 D N 1.607 122.081 120.400 0.125 0.000 2.185 398 D HA 0.523 5.163 4.640 0.000 0.000 0.247 398 D C -0.530 175.899 176.300 0.215 0.000 1.027 398 D CA -0.337 53.705 54.000 0.070 0.000 0.861 398 D CB 2.037 42.872 40.800 0.058 0.000 1.202 398 D HN 0.762 nan 8.370 nan 0.000 0.453 399 S N 0.358 116.161 115.700 0.172 0.000 2.810 399 S HA 0.335 4.805 4.470 0.000 0.000 0.315 399 S C 1.014 175.688 174.600 0.125 0.000 1.138 399 S CA -0.740 57.589 58.200 0.216 0.000 0.889 399 S CB 2.245 65.631 63.200 0.310 0.000 1.236 399 S HN 0.364 nan 8.310 nan 0.000 0.548 400 K N 0.037 120.501 120.400 0.106 0.000 2.044 400 K HA -0.159 4.161 4.320 0.000 0.000 0.210 400 K C 0.148 176.722 176.600 -0.042 0.000 1.049 400 K CA 2.174 58.482 56.287 0.035 0.000 0.927 400 K CB -0.397 32.124 32.500 0.036 0.000 0.713 400 K HN 0.671 nan 8.250 nan 0.000 0.443 401 D N -1.422 118.925 120.400 -0.089 0.000 2.433 401 D HA 0.137 4.777 4.640 0.000 0.000 0.211 401 D C -0.580 175.243 176.300 -0.795 0.000 1.114 401 D CA 0.167 53.902 54.000 -0.442 0.000 0.837 401 D CB 0.391 40.827 40.800 -0.606 0.000 0.984 401 D HN 0.017 nan 8.370 nan 0.000 0.505 402 F N 0.261 120.177 119.950 -0.057 0.000 2.588 402 F HA 0.358 4.885 4.527 0.000 0.000 0.310 402 F C 0.481 176.214 175.800 -0.113 0.000 1.082 402 F CA -1.079 56.864 58.000 -0.095 0.000 0.929 402 F CB 2.092 41.007 39.000 -0.142 0.000 1.254 402 F HN -0.384 nan 8.300 nan 0.000 0.455 403 T N -2.358 112.235 114.554 0.066 0.000 2.908 403 T HA 0.502 4.852 4.350 0.000 0.000 0.290 403 T C -0.817 173.850 174.700 -0.055 0.000 1.034 403 T CA -0.676 61.416 62.100 -0.012 0.000 1.010 403 T CB 1.556 70.418 68.868 -0.011 0.000 1.068 403 T HN 0.607 nan 8.240 nan 0.000 0.481 404 D N 0.039 120.377 120.400 -0.103 0.000 2.723 404 D HA -0.113 4.527 4.640 0.000 0.000 0.236 404 D C -0.025 176.143 176.300 -0.221 0.000 1.138 404 D CA 0.681 54.604 54.000 -0.128 0.000 0.676 404 D CB -2.024 38.739 40.800 -0.062 0.000 1.069 404 D HN 0.596 nan 8.370 nan 0.000 0.430 405 V N 0.063 119.728 119.914 -0.415 0.000 2.425 405 V HA 0.183 4.304 4.120 0.000 0.000 0.276 405 V C -1.601 174.160 176.094 -0.555 0.000 1.017 405 V CA -0.975 60.964 62.300 -0.601 0.000 1.062 405 V CB 0.270 31.408 31.823 -1.142 0.000 0.997 405 V HN 0.022 nan 8.190 nan 0.000 0.476 406 P HA 0.099 nan 4.420 nan 0.000 0.268 406 P C 0.026 177.264 177.300 -0.104 0.000 1.205 406 P CA 0.048 63.052 63.100 -0.161 0.000 0.771 406 P CB 0.388 32.043 31.700 -0.075 0.000 0.858 407 Y N 1.791 122.165 120.300 0.123 0.000 2.242 407 Y HA -0.033 4.518 4.550 0.000 0.000 0.291 407 Y C 1.283 177.240 175.900 0.094 0.000 1.137 407 Y CA 0.875 59.078 58.100 0.170 0.000 1.181 407 Y CB -0.396 38.150 38.460 0.143 0.000 0.989 407 Y HN 0.217 nan 8.280 nan 0.000 0.527 408 L N 1.602 122.942 121.223 0.195 0.000 2.278 408 L HA 0.282 4.622 4.340 0.000 0.000 0.287 408 L C -0.532 176.369 176.870 0.053 0.000 1.072 408 L CA -0.523 54.383 54.840 0.110 0.000 0.819 408 L CB 0.544 42.651 42.059 0.080 0.000 1.176 408 L HN -0.053 nan 8.230 nan 0.000 0.435 409 E N 3.398 123.629 120.200 0.052 0.000 2.134 409 E HA 0.651 5.001 4.350 0.000 0.000 0.278 409 E C -1.244 175.378 176.600 0.037 0.000 0.959 409 E CA -0.063 56.352 56.400 0.024 0.000 0.783 409 E CB 1.093 30.808 29.700 0.026 0.000 1.095 409 E HN 0.574 nan 8.360 nan 0.000 0.399 410 S N 4.003 119.712 115.700 0.016 0.000 2.537 410 S HA 0.706 5.177 4.470 0.000 0.000 0.271 410 S C -1.687 172.926 174.600 0.020 0.000 1.148 410 S CA -0.725 57.488 58.200 0.022 0.000 0.868 410 S CB 0.529 63.727 63.200 -0.004 0.000 1.115 410 S HN 0.569 nan 8.310 nan 0.000 0.461 411 I N 2.112 122.722 120.570 0.066 0.000 2.908 411 I HA 0.761 4.931 4.170 0.000 0.000 0.300 411 I C -1.052 175.136 176.117 0.119 0.000 1.385 411 I CA -0.602 60.744 61.300 0.076 0.000 1.004 411 I CB 1.945 39.993 38.000 0.080 0.000 1.309 411 I HN 0.885 nan 8.210 nan 0.000 0.449 412 A N 5.466 128.338 122.820 0.087 0.000 2.337 412 A HA 0.860 5.180 4.320 0.000 0.000 0.331 412 A C -1.534 176.142 177.584 0.153 0.000 1.137 412 A CA -0.494 51.586 52.037 0.072 0.000 0.807 412 A CB 1.703 20.699 19.000 -0.007 0.000 1.250 412 A HN 0.414 nan 8.150 nan 0.000 0.468 413 V N 1.940 121.956 119.914 0.170 0.000 2.531 413 V HA 0.336 4.456 4.120 0.000 0.000 0.301 413 V C -1.365 174.852 176.094 0.204 0.000 1.034 413 V CA -0.420 62.013 62.300 0.222 0.000 0.865 413 V CB 1.427 33.432 31.823 0.305 0.000 0.995 413 V HN 0.811 nan 8.190 nan 0.000 0.424 414 Y N 5.053 125.412 120.300 0.099 0.000 2.331 414 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 414 Y C -0.072 175.907 175.900 0.131 0.000 0.976 414 Y CA -1.111 57.046 58.100 0.095 0.000 1.137 414 Y CB 1.294 39.870 38.460 0.193 0.000 1.172 414 Y HN 0.662 nan 8.280 nan 0.000 0.478 415 N N 5.813 124.366 118.700 -0.245 0.000 2.527 415 N HA 0.068 4.809 4.740 0.000 0.000 0.236 415 N C 0.706 175.891 175.510 -0.542 0.000 0.999 415 N CA 0.063 52.928 53.050 -0.309 0.000 0.935 415 N CB 0.843 39.293 38.487 -0.063 0.000 1.132 415 N HN 1.056 nan 8.380 nan 0.000 0.511 416 E N 2.175 121.905 120.200 -0.783 0.000 2.160 416 E HA -0.203 4.147 4.350 0.000 0.000 0.195 416 E C 0.962 177.507 176.600 -0.092 0.000 0.991 416 E CA 1.165 57.288 56.400 -0.462 0.000 0.810 416 E CB 0.315 29.881 29.700 -0.223 0.000 0.742 416 E HN 0.663 nan 8.360 nan 0.000 0.466 417 E N 0.166 120.314 120.200 -0.086 0.000 2.122 417 E HA -0.116 4.234 4.350 0.000 0.000 0.190 417 E C 1.459 178.060 176.600 0.001 0.000 0.977 417 E CA 0.675 57.063 56.400 -0.020 0.000 0.820 417 E CB 0.209 29.896 29.700 -0.021 0.000 0.770 417 E HN 0.135 nan 8.360 nan 0.000 0.462 418 K N 0.441 120.840 120.400 -0.001 0.000 2.426 418 K HA 0.017 4.337 4.320 0.000 0.000 0.193 418 K C -0.223 176.402 176.600 0.041 0.000 1.028 418 K CA 0.294 56.592 56.287 0.019 0.000 1.047 418 K CB 0.265 32.781 32.500 0.026 0.000 0.821 418 K HN 0.110 nan 8.250 nan 0.000 0.513 419 E N 1.165 121.416 120.200 0.086 0.000 2.297 419 E HA -0.221 4.129 4.350 0.000 0.000 0.228 419 E C -1.004 175.743 176.600 0.245 0.000 1.213 419 E CA 0.602 57.125 56.400 0.204 0.000 0.712 419 E CB -1.416 28.320 29.700 0.060 0.000 1.202 419 E HN 0.447 nan 8.360 nan 0.000 0.376 420 E N -0.452 119.922 120.200 0.290 0.000 2.299 420 E HA 0.638 4.988 4.350 0.000 0.000 0.265 420 E C -0.721 176.053 176.600 0.290 0.000 0.911 420 E CA -0.982 55.583 56.400 0.274 0.000 0.789 420 E CB 2.616 32.378 29.700 0.104 0.000 1.246 420 E HN -0.043 nan 8.360 nan 0.000 0.427 421 V N 1.628 121.609 119.914 0.111 0.000 2.577 421 V HA 0.363 4.484 4.120 0.000 0.000 0.303 421 V C -0.686 175.311 176.094 -0.162 0.000 1.042 421 V CA -0.625 61.618 62.300 -0.096 0.000 0.872 421 V CB 2.073 33.590 31.823 -0.511 0.000 0.998 421 V HN 0.696 nan 8.190 nan 0.000 0.423 422 T N 6.094 120.541 114.554 -0.178 0.000 2.829 422 T HA 0.690 5.040 4.350 0.000 0.000 0.280 422 T C -0.416 174.008 174.700 -0.460 0.000 0.999 422 T CA -0.221 61.648 62.100 -0.384 0.000 0.983 422 T CB 1.345 69.938 68.868 -0.458 0.000 0.968 422 T HN 0.401 nan 8.240 nan 0.000 0.446 423 I N 3.548 123.787 120.570 -0.552 0.000 2.355 423 I HA 0.404 4.575 4.170 0.000 0.000 0.288 423 I C -0.863 174.886 176.117 -0.613 0.000 0.999 423 I CA -0.710 60.340 61.300 -0.416 0.000 1.163 423 I CB 0.856 38.681 38.000 -0.292 0.000 1.316 423 I HN 0.508 nan 8.210 nan 0.000 0.454 424 F N 5.143 124.960 119.950 -0.222 0.000 2.394 424 F HA 0.747 5.274 4.527 0.000 0.000 0.340 424 F C 0.535 176.155 175.800 -0.299 0.000 1.105 424 F CA -0.476 57.306 58.000 -0.363 0.000 1.124 424 F CB 1.499 40.374 39.000 -0.207 0.000 1.145 424 F HN 0.444 nan 8.300 nan 0.000 0.505 425 A N 2.241 124.909 122.820 -0.254 0.000 2.513 425 A HA 0.711 5.031 4.320 0.000 0.000 0.296 425 A C -1.823 175.732 177.584 -0.048 0.000 1.052 425 A CA -0.661 51.311 52.037 -0.108 0.000 0.714 425 A CB 1.100 20.030 19.000 -0.116 0.000 1.279 425 A HN 0.479 nan 8.150 nan 0.000 0.397 426 V N 2.447 122.417 119.914 0.094 0.000 2.459 426 V HA 0.406 4.526 4.120 0.000 0.000 0.295 426 V C -0.162 176.015 176.094 0.139 0.000 1.029 426 V CA -0.806 61.600 62.300 0.176 0.000 0.874 426 V CB 1.824 33.786 31.823 0.231 0.000 0.985 426 V HN 0.855 nan 8.190 nan 0.000 0.438 427 N N 3.873 122.664 118.700 0.152 0.000 2.437 427 N HA 0.253 4.993 4.740 0.000 0.000 0.243 427 N C 0.954 176.574 175.510 0.182 0.000 1.041 427 N CA -0.121 53.024 53.050 0.158 0.000 0.940 427 N CB 0.720 39.284 38.487 0.128 0.000 1.133 427 N HN 0.494 nan 8.380 nan 0.000 0.506 428 R N 1.079 121.719 120.500 0.232 0.000 2.276 428 R HA -0.002 4.338 4.340 0.000 0.000 0.203 428 R C -0.207 176.243 176.300 0.250 0.000 1.017 428 R CA 0.148 56.391 56.100 0.239 0.000 1.010 428 R CB 0.096 30.581 30.300 0.310 0.000 0.900 428 R HN 0.569 nan 8.270 nan 0.000 0.469 429 D N 1.015 121.574 120.400 0.264 0.000 2.472 429 D HA -0.076 4.564 4.640 0.000 0.000 0.248 429 D C 1.003 177.321 176.300 0.030 0.000 1.174 429 D CA 0.422 54.458 54.000 0.059 0.000 0.883 429 D CB 0.810 41.450 40.800 -0.266 0.000 1.149 429 D HN 0.042 nan 8.370 nan 0.000 0.488 430 M N 2.549 122.153 119.600 0.007 0.000 2.476 430 M HA -0.094 4.386 4.480 0.000 0.000 0.262 430 M C 1.118 177.425 176.300 0.012 0.000 1.079 430 M CA 1.062 56.376 55.300 0.022 0.000 1.104 430 M CB 0.229 32.833 32.600 0.006 0.000 1.409 430 M HN 0.338 nan 8.290 nan 0.000 0.467 431 E N -0.558 119.624 120.200 -0.030 0.000 2.399 431 E HA 0.094 4.444 4.350 0.000 0.000 0.206 431 E C -0.290 176.287 176.600 -0.038 0.000 0.812 431 E CA 0.299 56.683 56.400 -0.027 0.000 1.138 431 E CB 0.934 30.613 29.700 -0.035 0.000 1.140 431 E HN 0.219 nan 8.360 nan 0.000 0.536 432 D N 0.121 120.473 120.400 -0.081 0.000 2.481 432 D HA 0.429 5.069 4.640 0.000 0.000 0.244 432 D C -0.530 175.730 176.300 -0.066 0.000 1.057 432 D CA -0.396 53.557 54.000 -0.079 0.000 0.848 432 D CB 1.927 42.655 40.800 -0.119 0.000 1.388 432 D HN 0.151 nan 8.370 nan 0.000 0.475 433 A N 1.278 124.079 122.820 -0.032 0.000 2.521 433 A HA 0.225 4.545 4.320 0.000 0.000 0.237 433 A C -0.389 177.175 177.584 -0.033 0.000 1.087 433 A CA 0.198 52.227 52.037 -0.013 0.000 0.777 433 A CB 0.256 19.254 19.000 -0.004 0.000 1.035 433 A HN 0.412 nan 8.150 nan 0.000 0.510 434 L N 1.231 122.451 121.223 -0.005 0.000 2.381 434 L HA 0.468 4.808 4.340 0.000 0.000 0.274 434 L C -1.176 175.702 176.870 0.014 0.000 0.988 434 L CA -0.512 54.327 54.840 -0.003 0.000 0.824 434 L CB 1.697 43.768 42.059 0.020 0.000 1.263 434 L HN 0.479 nan 8.230 nan 0.000 0.410 435 L N 5.967 127.194 121.223 0.007 0.000 2.302 435 L HA 0.329 4.669 4.340 0.000 0.000 0.285 435 L C -0.206 176.673 176.870 0.015 0.000 1.090 435 L CA -0.236 54.611 54.840 0.011 0.000 0.866 435 L CB 0.456 42.517 42.059 0.004 0.000 1.244 435 L HN 0.539 nan 8.230 nan 0.000 0.435 436 L N 4.285 125.520 121.223 0.020 0.000 2.349 436 L HA 0.289 4.629 4.340 0.000 0.000 0.275 436 L C 0.192 177.066 176.870 0.007 0.000 1.115 436 L CA 0.436 55.284 54.840 0.014 0.000 0.820 436 L CB 0.592 42.657 42.059 0.010 0.000 1.135 436 L HN 0.553 nan 8.230 nan 0.000 0.445 437 E N 4.310 124.512 120.200 0.003 0.000 2.199 437 E HA 0.416 4.767 4.350 0.000 0.000 0.265 437 E C -1.396 175.199 176.600 -0.008 0.000 0.882 437 E CA -0.659 55.740 56.400 -0.001 0.000 0.759 437 E CB 1.337 31.038 29.700 0.002 0.000 1.148 437 E HN 0.563 nan 8.360 nan 0.000 0.412 438 C N 2.026 121.318 119.300 -0.013 0.000 2.379 438 C HA 0.343 4.804 4.460 0.000 0.000 0.323 438 C C -0.242 174.743 174.990 -0.008 0.000 1.262 438 C CA -0.984 58.023 59.018 -0.018 0.000 1.581 438 C CB 0.716 28.434 27.740 -0.037 0.000 2.221 438 C HN 0.702 nan 8.230 nan 0.000 0.497 439 D N 2.064 122.463 120.400 -0.001 0.000 2.411 439 D HA 0.299 4.939 4.640 0.000 0.000 0.225 439 D C 0.404 176.723 176.300 0.032 0.000 1.156 439 D CA -0.218 53.788 54.000 0.010 0.000 0.874 439 D CB 0.952 41.754 40.800 0.004 0.000 1.034 439 D HN 0.498 nan 8.370 nan 0.000 0.502 440 V N 2.623 122.563 119.914 0.044 0.000 2.894 440 V HA 0.321 4.442 4.120 0.000 0.000 0.373 440 V C 1.420 177.570 176.094 0.094 0.000 1.286 440 V CA -0.484 61.878 62.300 0.103 0.000 1.331 440 V CB -0.184 31.675 31.823 0.060 0.000 1.415 440 V HN 0.363 nan 8.190 nan 0.000 0.585 441 R N 1.311 121.836 120.500 0.042 0.000 2.105 441 R HA -0.121 4.219 4.340 0.000 0.000 0.239 441 R C 2.444 178.718 176.300 -0.044 0.000 1.135 441 R CA 1.647 57.754 56.100 0.011 0.000 0.967 441 R CB -0.701 29.600 30.300 0.001 0.000 0.861 441 R HN 0.805 nan 8.270 nan 0.000 0.442 442 S N 0.665 116.297 115.700 -0.112 0.000 2.440 442 S HA -0.139 4.331 4.470 0.000 0.000 0.240 442 S C 0.505 174.733 174.600 -0.621 0.000 1.014 442 S CA 0.888 58.875 58.200 -0.355 0.000 0.980 442 S CB -0.338 62.586 63.200 -0.459 0.000 0.775 442 S HN 0.147 nan 8.310 nan 0.000 0.499 443 F N 1.802 121.625 119.950 -0.211 0.000 2.375 443 F HA 0.592 5.119 4.527 0.000 0.000 0.361 443 F C 0.304 176.083 175.800 -0.035 0.000 1.117 443 F CA -1.067 56.758 58.000 -0.291 0.000 1.037 443 F CB 1.039 39.600 39.000 -0.731 0.000 1.192 443 F HN -0.056 nan 8.300 nan 0.000 0.452 444 E N 1.569 121.894 120.200 0.207 0.000 2.283 444 E HA 0.281 4.632 4.350 0.000 0.000 0.278 444 E C -0.399 176.382 176.600 0.302 0.000 1.027 444 E CA 0.033 56.553 56.400 0.200 0.000 0.843 444 E CB 0.582 30.348 29.700 0.110 0.000 1.062 444 E HN 0.630 nan 8.360 nan 0.000 0.401 445 D N 0.825 121.347 120.400 0.204 0.000 3.068 445 D HA -0.234 4.406 4.640 0.000 0.000 0.218 445 D C -0.964 175.405 176.300 0.114 0.000 1.145 445 D CA 0.581 54.657 54.000 0.127 0.000 0.896 445 D CB -1.511 39.328 40.800 0.064 0.000 1.105 445 D HN 0.316 nan 8.370 nan 0.000 0.423 446 Y N 0.641 120.970 120.300 0.048 0.000 2.307 446 Y HA 0.547 5.097 4.550 0.000 0.000 0.324 446 Y C 1.455 177.354 175.900 -0.002 0.000 1.238 446 Y CA -0.310 57.803 58.100 0.023 0.000 1.280 446 Y CB 0.853 39.319 38.460 0.009 0.000 1.248 446 Y HN -0.022 nan 8.280 nan 0.000 0.508 447 R N -0.540 120.009 120.500 0.083 0.000 2.855 447 R HA 0.798 5.139 4.340 0.000 0.000 0.266 447 R C -1.986 174.325 176.300 0.019 0.000 1.034 447 R CA -1.128 54.994 56.100 0.037 0.000 0.944 447 R CB 0.814 31.114 30.300 -0.000 0.000 1.219 447 R HN 0.314 nan 8.270 nan 0.000 0.474 448 V N 2.753 122.666 119.914 -0.001 0.000 2.470 448 V HA 0.084 4.204 4.120 0.000 0.000 0.276 448 V C 1.554 177.628 176.094 -0.034 0.000 1.040 448 V CA -0.095 62.191 62.300 -0.023 0.000 1.008 448 V CB 0.603 32.417 31.823 -0.015 0.000 0.990 448 V HN 0.686 nan 8.190 nan 0.000 0.477 449 I N 3.336 123.872 120.570 -0.058 0.000 2.162 449 I HA -0.002 4.168 4.170 0.000 0.000 0.238 449 I C 1.061 177.140 176.117 -0.062 0.000 1.076 449 I CA 1.157 62.419 61.300 -0.065 0.000 1.353 449 I CB 0.157 38.104 38.000 -0.089 0.000 1.063 449 I HN 0.858 nan 8.210 nan 0.000 0.408 450 E N -0.998 119.150 120.200 -0.087 0.000 2.447 450 E HA 0.316 4.666 4.350 0.000 0.000 0.279 450 E C -0.972 175.599 176.600 -0.049 0.000 1.053 450 E CA -0.838 55.528 56.400 -0.056 0.000 0.840 450 E CB 1.514 31.172 29.700 -0.071 0.000 1.409 450 E HN 0.016 nan 8.360 nan 0.000 0.461 451 H N 1.023 120.021 119.070 -0.120 0.000 3.078 451 H HA 0.443 4.999 4.556 0.000 0.000 0.319 451 H C -1.560 173.703 175.328 -0.109 0.000 0.995 451 H CA -0.706 55.262 56.048 -0.133 0.000 1.417 451 H CB 0.447 30.154 29.762 -0.092 0.000 1.598 451 H HN 0.570 nan 8.280 nan 0.000 0.515 452 I N 4.914 125.490 120.570 0.009 0.000 2.440 452 I HA 0.329 4.499 4.170 0.000 0.000 0.294 452 I C -0.161 175.991 176.117 0.058 0.000 0.995 452 I CA -0.860 60.462 61.300 0.036 0.000 1.306 452 I CB 1.705 39.685 38.000 -0.032 0.000 1.407 452 I HN 0.222 nan 8.210 nan 0.000 0.501 453 V N 6.340 126.228 119.914 -0.043 0.000 2.760 453 V HA 0.411 4.532 4.120 0.000 0.000 0.309 453 V C -0.833 175.181 176.094 -0.134 0.000 1.077 453 V CA -0.645 61.595 62.300 -0.100 0.000 0.910 453 V CB 2.200 33.875 31.823 -0.248 0.000 1.008 453 V HN 0.419 nan 8.190 nan 0.000 0.424 454 L N 4.940 126.267 121.223 0.173 0.000 2.325 454 L HA 0.817 5.157 4.340 0.000 0.000 0.281 454 L C -0.396 176.666 176.870 0.321 0.000 1.004 454 L CA 0.309 55.296 54.840 0.245 0.000 0.823 454 L CB 1.344 43.683 42.059 0.466 0.000 1.236 454 L HN 0.926 nan 8.230 nan 0.000 0.415 455 E N 3.014 123.212 120.200 -0.005 0.000 2.363 455 E HA 0.440 4.790 4.350 0.000 0.000 0.281 455 E C -1.738 174.534 176.600 -0.545 0.000 0.953 455 E CA -0.942 55.342 56.400 -0.195 0.000 0.778 455 E CB 1.555 31.301 29.700 0.077 0.000 1.220 455 E HN 0.722 nan 8.360 nan 0.000 0.431 456 H N 0.920 119.368 119.070 -1.037 0.000 3.038 456 H HA 0.166 4.722 4.556 0.000 0.000 0.362 456 H C -0.416 174.755 175.328 -0.262 0.000 1.167 456 H CA -0.735 54.974 56.048 -0.566 0.000 1.197 456 H CB 2.086 31.499 29.762 -0.582 0.000 1.840 456 H HN 0.617 nan 8.280 nan 0.000 0.540 457 D N 1.493 122.058 120.400 0.274 0.000 2.264 457 D HA -0.135 4.505 4.640 0.000 0.000 0.208 457 D C -0.057 176.283 176.300 0.067 0.000 0.966 457 D CA 1.083 55.172 54.000 0.149 0.000 0.864 457 D CB 0.277 41.160 40.800 0.138 0.000 0.933 457 D HN 0.321 nan 8.370 nan 0.000 0.499 458 N N 0.061 118.693 118.700 -0.113 0.000 2.476 458 N HA 0.026 4.766 4.740 0.000 0.000 0.257 458 N C 1.060 176.562 175.510 -0.013 0.000 0.970 458 N CA -0.353 52.623 53.050 -0.123 0.000 0.938 458 N CB 1.739 40.079 38.487 -0.244 0.000 1.144 458 N HN -0.247 nan 8.380 nan 0.000 0.500 459 V N 1.617 121.626 119.914 0.158 0.000 2.594 459 V HA -0.036 4.084 4.120 0.000 0.000 0.253 459 V C 1.370 177.592 176.094 0.214 0.000 1.069 459 V CA 1.220 63.691 62.300 0.286 0.000 1.082 459 V CB -0.471 31.483 31.823 0.218 0.000 0.680 459 V HN 0.434 nan 8.190 nan 0.000 0.469 460 K N 0.529 120.997 120.400 0.112 0.000 2.444 460 K HA 0.189 4.509 4.320 0.000 0.000 0.193 460 K C 0.913 177.539 176.600 0.043 0.000 1.024 460 K CA 0.056 56.396 56.287 0.089 0.000 1.077 460 K CB -0.129 32.404 32.500 0.055 0.000 0.833 460 K HN 0.663 nan 8.250 nan 0.000 0.517 461 Q N 2.037 121.837 119.800 -0.000 0.000 2.313 461 Q HA 0.022 4.362 4.340 0.000 0.000 0.266 461 Q C -0.296 175.748 176.000 0.073 0.000 0.989 461 Q CA 0.201 55.975 55.803 -0.048 0.000 0.890 461 Q CB 0.718 29.278 28.738 -0.297 0.000 1.200 461 Q HN 0.247 nan 8.270 nan 0.000 0.396 462 T N 0.765 115.354 114.554 0.057 0.000 2.948 462 T HA 0.552 4.902 4.350 0.000 0.000 0.285 462 T C -0.024 174.740 174.700 0.107 0.000 1.019 462 T CA -0.864 61.295 62.100 0.099 0.000 1.013 462 T CB 0.958 69.845 68.868 0.031 0.000 1.117 462 T HN 0.688 nan 8.240 nan 0.000 0.533 463 N N -0.230 118.570 118.700 0.165 0.000 2.478 463 N HA 0.674 5.414 4.740 0.000 0.000 0.275 463 N C -0.453 174.924 175.510 -0.223 0.000 1.221 463 N CA -0.788 52.320 53.050 0.096 0.000 0.979 463 N CB 1.257 39.928 38.487 0.307 0.000 1.202 463 N HN 0.939 nan 8.380 nan 0.000 0.564 464 S N -1.419 113.894 115.700 -0.645 0.000 2.661 464 S HA 0.498 4.968 4.470 0.000 0.000 0.268 464 S C 0.258 173.956 174.600 -1.504 0.000 1.162 464 S CA -0.414 56.962 58.200 -1.374 0.000 0.817 464 S CB 0.765 63.578 63.200 -0.646 0.000 1.141 464 S HN 0.523 nan 8.310 nan 0.000 0.477 465 A N 0.384 122.258 122.820 -1.576 0.000 1.972 465 A HA -0.014 4.306 4.320 0.000 0.000 0.219 465 A C 1.958 179.316 177.584 -0.376 0.000 1.169 465 A CA 1.977 53.475 52.037 -0.898 0.000 0.635 465 A CB -1.043 17.685 19.000 -0.454 0.000 0.810 465 A HN 0.766 nan 8.150 nan 0.000 0.446 466 Q N -0.277 119.325 119.800 -0.331 0.000 2.204 466 Q HA 0.128 4.468 4.340 0.000 0.000 0.198 466 Q C 0.598 176.516 176.000 -0.136 0.000 0.946 466 Q CA 1.009 56.705 55.803 -0.179 0.000 0.859 466 Q CB 0.206 28.853 28.738 -0.151 0.000 0.946 466 Q HN 0.686 nan 8.270 nan 0.000 0.474 467 S N -1.590 114.013 115.700 -0.162 0.000 2.546 467 S HA 0.664 5.134 4.470 0.000 0.000 0.274 467 S C -0.698 173.854 174.600 -0.080 0.000 1.121 467 S CA -0.949 57.195 58.200 -0.094 0.000 0.887 467 S CB 2.026 65.188 63.200 -0.064 0.000 1.094 467 S HN -0.117 nan 8.310 nan 0.000 0.474 468 S N 2.769 118.462 115.700 -0.013 0.000 2.269 468 S HA 0.399 4.869 4.470 0.000 0.000 0.194 468 S C -2.122 172.502 174.600 0.042 0.000 1.547 468 S CA -1.085 57.145 58.200 0.051 0.000 1.186 468 S CB 0.853 64.123 63.200 0.117 0.000 1.069 468 S HN 0.629 nan 8.310 nan 0.000 0.473 469 P HA -0.017 nan 4.420 nan 0.000 0.222 469 P C 0.013 177.293 177.300 -0.034 0.000 1.147 469 P CA 0.692 63.799 63.100 0.012 0.000 0.790 469 P CB 0.049 31.832 31.700 0.138 0.000 0.780 470 V N 1.583 121.553 119.914 0.093 0.000 2.288 470 V HA 0.291 4.411 4.120 0.000 0.000 0.266 470 V C 0.098 176.185 176.094 -0.012 0.000 1.048 470 V CA -0.617 61.743 62.300 0.100 0.000 0.842 470 V CB 0.856 32.845 31.823 0.278 0.000 1.064 470 V HN -0.116 nan 8.190 nan 0.000 0.472 471 V N 3.118 122.934 119.914 -0.164 0.000 3.012 471 V HA 0.720 4.840 4.120 0.000 0.000 0.307 471 V C -2.852 173.078 176.094 -0.274 0.000 1.166 471 V CA -2.463 59.592 62.300 -0.409 0.000 0.974 471 V CB 2.146 33.827 31.823 -0.237 0.000 1.040 471 V HN 0.489 nan 8.190 nan 0.000 0.428 472 P HA 0.307 nan 4.420 nan 0.000 0.270 472 P C -0.770 176.537 177.300 0.012 0.000 1.223 472 P CA 0.292 63.360 63.100 -0.055 0.000 0.785 472 P CB 0.187 31.986 31.700 0.164 0.000 0.923 473 H N -0.259 118.841 119.070 0.049 0.000 2.864 473 H HA 0.536 5.092 4.556 0.000 0.000 0.354 473 H C -0.299 175.062 175.328 0.056 0.000 1.208 473 H CA -1.000 55.066 56.048 0.030 0.000 1.191 473 H CB 1.541 31.300 29.762 -0.005 0.000 1.889 473 H HN 0.245 nan 8.280 nan 0.000 0.574 474 R N -0.086 120.561 120.500 0.245 0.000 2.546 474 R HA 0.168 4.508 4.340 0.000 0.000 0.320 474 R C -0.133 176.257 176.300 0.150 0.000 1.021 474 R CA -0.027 56.160 56.100 0.146 0.000 1.088 474 R CB 0.044 30.390 30.300 0.078 0.000 1.278 474 R HN 0.636 nan 8.270 nan 0.000 0.557 475 N N 0.344 119.211 118.700 0.278 0.000 2.327 475 N HA 0.056 4.796 4.740 0.000 0.000 0.231 475 N C 0.339 175.864 175.510 0.024 0.000 1.130 475 N CA -0.372 52.739 53.050 0.102 0.000 0.845 475 N CB 0.978 39.441 38.487 -0.040 0.000 1.073 475 N HN 0.138 nan 8.380 nan 0.000 0.496 476 G N 1.002 109.767 108.800 -0.057 0.000 2.491 476 G HA2 -0.018 3.942 3.960 0.000 0.000 0.242 476 G HA3 -0.018 3.942 3.960 0.000 0.000 0.242 476 G C 0.449 175.066 174.900 -0.471 0.000 1.266 476 G CA -0.351 44.383 45.100 -0.609 0.000 0.844 476 G HN 0.300 nan 8.290 nan 0.000 0.571 477 D N 0.233 120.353 120.400 -0.466 0.000 2.325 477 D HA 0.250 4.891 4.640 0.000 0.000 0.225 477 D C 1.273 177.518 176.300 -0.092 0.000 1.096 477 D CA -0.022 53.865 54.000 -0.189 0.000 0.844 477 D CB -0.073 40.648 40.800 -0.131 0.000 0.925 477 D HN 0.479 nan 8.370 nan 0.000 0.513 478 A N 0.867 123.674 122.820 -0.022 0.000 2.567 478 A HA 0.349 4.669 4.320 0.000 0.000 0.240 478 A C 0.227 177.829 177.584 0.029 0.000 1.053 478 A CA 0.096 52.190 52.037 0.095 0.000 0.755 478 A CB -0.075 19.056 19.000 0.219 0.000 0.978 478 A HN 0.488 nan 8.150 nan 0.000 0.507 479 Q N 0.924 120.733 119.800 0.015 0.000 2.389 479 Q HA 0.709 5.049 4.340 0.000 0.000 0.277 479 Q C -1.227 174.776 176.000 0.005 0.000 1.082 479 Q CA -0.927 54.878 55.803 0.004 0.000 0.810 479 Q CB 1.899 30.636 28.738 -0.002 0.000 1.374 479 Q HN 0.540 nan 8.270 nan 0.000 0.422 480 L N 1.916 123.143 121.223 0.006 0.000 2.316 480 L HA 0.727 5.067 4.340 0.000 0.000 0.280 480 L C -1.449 175.429 176.870 0.014 0.000 1.006 480 L CA -0.039 54.807 54.840 0.011 0.000 0.836 480 L CB 1.355 43.425 42.059 0.019 0.000 1.221 480 L HN 0.866 nan 8.230 nan 0.000 0.418 481 S N 1.372 117.079 115.700 0.013 0.000 2.548 481 S HA 0.513 4.983 4.470 0.000 0.000 0.286 481 S C -0.918 173.691 174.600 0.015 0.000 1.098 481 S CA -0.567 57.641 58.200 0.014 0.000 0.930 481 S CB 1.326 64.531 63.200 0.009 0.000 1.070 481 S HN 0.777 nan 8.310 nan 0.000 0.480 482 D N 1.483 121.893 120.400 0.017 0.000 2.956 482 D HA -0.263 4.378 4.640 0.000 0.000 0.206 482 D C 0.208 176.520 176.300 0.021 0.000 1.269 482 D CA 0.580 54.591 54.000 0.018 0.000 0.694 482 D CB -1.231 39.577 40.800 0.013 0.000 0.910 482 D HN 0.680 nan 8.370 nan 0.000 0.389 483 R N -2.058 118.459 120.500 0.029 0.000 3.770 483 R HA -0.247 4.093 4.340 0.000 0.000 0.305 483 R C -0.125 176.190 176.300 0.025 0.000 1.184 483 R CA 1.393 57.513 56.100 0.034 0.000 0.823 483 R CB -2.188 28.130 30.300 0.029 0.000 1.285 483 R HN 0.796 nan 8.270 nan 0.000 0.499 484 K N 0.656 121.067 120.400 0.018 0.000 2.581 484 K HA 0.322 4.642 4.320 0.000 0.000 0.249 484 K C -0.676 175.926 176.600 0.003 0.000 0.966 484 K CA -0.550 55.742 56.287 0.009 0.000 0.811 484 K CB 2.122 34.626 32.500 0.008 0.000 1.223 484 K HN -0.048 nan 8.250 nan 0.000 0.438 485 V N 3.077 122.987 119.914 -0.008 0.000 2.432 485 V HA 0.249 4.370 4.120 0.000 0.000 0.271 485 V C -0.132 175.958 176.094 -0.006 0.000 1.046 485 V CA -0.356 61.936 62.300 -0.013 0.000 0.945 485 V CB 1.235 33.036 31.823 -0.037 0.000 0.992 485 V HN 0.735 nan 8.190 nan 0.000 0.471 486 S N 3.461 119.162 115.700 0.002 0.000 2.509 486 S HA 0.895 5.365 4.470 0.000 0.000 0.297 486 S C -0.085 174.527 174.600 0.020 0.000 1.118 486 S CA -0.403 57.801 58.200 0.007 0.000 1.074 486 S CB 1.747 64.950 63.200 0.004 0.000 1.038 486 S HN 1.125 nan 8.310 nan 0.000 0.498 487 A N 2.029 124.867 122.820 0.030 0.000 2.566 487 A HA 0.681 5.001 4.320 0.000 0.000 0.297 487 A C -0.629 176.986 177.584 0.053 0.000 1.059 487 A CA -0.753 51.323 52.037 0.066 0.000 0.691 487 A CB 1.181 20.267 19.000 0.143 0.000 1.282 487 A HN 0.550 nan 8.150 nan 0.000 0.401 488 T N 2.949 117.520 114.554 0.028 0.000 2.744 488 T HA 0.520 4.870 4.350 0.000 0.000 0.291 488 T C -0.240 174.497 174.700 0.061 0.000 0.957 488 T CA 0.015 62.127 62.100 0.020 0.000 1.002 488 T CB -0.019 68.838 68.868 -0.019 0.000 0.919 488 T HN 0.420 nan 8.240 nan 0.000 0.468 489 L N 6.242 127.511 121.223 0.076 0.000 2.264 489 L HA 0.381 4.722 4.340 0.000 0.000 0.287 489 L C -2.274 174.645 176.870 0.082 0.000 1.039 489 L CA -2.433 52.470 54.840 0.105 0.000 0.829 489 L CB 0.716 42.830 42.059 0.092 0.000 1.211 489 L HN 0.279 nan 8.230 nan 0.000 0.427 490 P HA -0.003 nan 4.420 nan 0.000 0.269 490 P C -0.712 176.649 177.300 0.103 0.000 1.217 490 P CA -0.455 62.697 63.100 0.086 0.000 0.783 490 P CB 0.351 32.115 31.700 0.106 0.000 0.898 491 K N 2.058 122.508 120.400 0.083 0.000 2.518 491 K HA 0.028 4.348 4.320 0.000 0.000 0.276 491 K C -0.036 176.667 176.600 0.170 0.000 0.974 491 K CA -0.342 56.001 56.287 0.093 0.000 0.986 491 K CB -0.499 32.039 32.500 0.065 0.000 0.901 491 K HN 0.333 nan 8.250 nan 0.000 0.497 492 L N 0.607 121.942 121.223 0.186 0.000 3.854 492 L HA -0.285 4.055 4.340 0.000 0.000 0.460 492 L C -0.355 176.749 176.870 0.390 0.000 1.228 492 L CA 0.753 55.750 54.840 0.261 0.000 0.760 492 L CB -2.072 40.178 42.059 0.319 0.000 1.597 492 L HN 0.925 nan 8.230 nan 0.000 0.852 493 S N -0.701 115.186 115.700 0.312 0.000 2.536 493 S HA 0.655 5.125 4.470 0.000 0.000 0.298 493 S C -0.730 174.087 174.600 0.362 0.000 1.083 493 S CA -0.839 57.584 58.200 0.372 0.000 0.995 493 S CB 2.583 65.938 63.200 0.259 0.000 1.058 493 S HN 0.395 nan 8.310 nan 0.000 0.488 494 W N 2.849 124.278 121.300 0.216 0.000 2.469 494 W HA 0.574 5.234 4.660 0.000 0.000 0.320 494 W C -1.871 174.742 176.519 0.157 0.000 1.086 494 W CA -0.614 56.831 57.345 0.166 0.000 1.211 494 W CB 1.175 30.737 29.460 0.171 0.000 1.298 494 W HN 0.831 nan 8.180 nan 0.000 0.525 495 N N 3.335 121.744 118.700 -0.484 0.000 2.249 495 N HA 0.430 5.171 4.740 0.000 0.000 0.296 495 N C -1.586 173.452 175.510 -0.787 0.000 1.051 495 N CA -0.621 52.136 53.050 -0.488 0.000 0.815 495 N CB 2.569 40.859 38.487 -0.329 0.000 1.487 495 N HN 0.098 nan 8.380 nan 0.000 0.475 496 V N 2.680 122.211 119.914 -0.638 0.000 2.357 496 V HA 0.418 4.538 4.120 0.000 0.000 0.281 496 V C -0.477 175.230 176.094 -0.645 0.000 1.015 496 V CA -0.532 61.381 62.300 -0.644 0.000 0.827 496 V CB 0.519 32.115 31.823 -0.378 0.000 1.018 496 V HN 0.614 nan 8.190 nan 0.000 0.432 497 I N 5.520 125.688 120.570 -0.671 0.000 2.297 497 I HA 0.451 4.621 4.170 0.000 0.000 0.291 497 I C 0.491 176.347 176.117 -0.436 0.000 1.033 497 I CA -0.179 60.802 61.300 -0.531 0.000 1.253 497 I CB 0.715 38.443 38.000 -0.454 0.000 1.396 497 I HN 0.454 nan 8.210 nan 0.000 0.476 498 R N 7.093 127.372 120.500 -0.369 0.000 2.407 498 R HA 0.759 5.099 4.340 0.000 0.000 0.303 498 R C -1.083 175.104 176.300 -0.189 0.000 0.981 498 R CA -0.755 55.147 56.100 -0.331 0.000 0.905 498 R CB 1.599 31.654 30.300 -0.409 0.000 1.099 498 R HN 0.510 nan 8.270 nan 0.000 0.459 499 L N 0.955 122.104 121.223 -0.124 0.000 2.370 499 L HA 0.791 5.131 4.340 0.000 0.000 0.266 499 L C 0.339 177.256 176.870 0.080 0.000 1.002 499 L CA -0.889 53.946 54.840 -0.008 0.000 0.818 499 L CB 2.305 44.374 42.059 0.016 0.000 1.325 499 L HN 0.792 nan 8.230 nan 0.000 0.418 500 G N 0.173 108.993 108.800 0.033 0.000 2.788 500 G HA2 0.663 4.623 3.960 0.000 0.000 0.293 500 G HA3 0.663 4.623 3.960 0.000 0.000 0.293 500 G C -1.470 173.170 174.900 -0.433 0.000 1.392 500 G CA -0.450 44.565 45.100 -0.142 0.000 0.810 500 G HN 0.435 nan 8.290 nan 0.000 0.508 501 K N 0.000 120.114 120.400 -0.477 0.000 2.780 501 K HA 0.000 4.320 4.320 0.000 0.000 0.191 501 K CA 0.000 56.023 56.287 -0.441 0.000 0.838 501 K CB 0.000 32.355 32.500 -0.241 0.000 1.064 501 K HN 0.000 nan 8.250 nan 0.000 0.543