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 3e0m_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMAEIYLAGG CFWGLEEYFS RISGVLETSV GYANGQVETT NYQLLKETDH DATA SEQUENCE AETVQVIYDE KEVSLREILL YYFRVIDPLS INQQGNDRGR QYRTGIYYQD DATA SEQUENCE EADLPAIYTV VQEQERMLGR KIAVEVEQLR HYILAEDYHQ DYLRKNPSGY DATA SEQUENCE CHIDVTDADK PLIDAANYEK PSQEVLKASL SEESYRVTQE AATEAPFTNA DATA SEQUENCE YDQTFEEGIY VDITTGEPLF FAKDKFASGC GWPSFSRPLS KELIHYYKDL DATA SEQUENCE SHGMERIEVR SRSGSAHLGH VFTDGPRELG GLRYCINSAS LRFVAKDEME DATA SEQUENCE KAGYGYLLPY LNK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.250 175.328 -0.131 0.000 0.993 0 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 0 H CB 0.000 29.725 29.762 -0.062 0.000 1.292 1 M N 1.640 121.161 119.600 -0.132 0.000 2.245 1 M HA 0.425 4.905 4.480 -0.001 0.000 0.330 1 M C -0.136 175.908 176.300 -0.426 0.000 1.098 1 M CA 0.978 56.099 55.300 -0.298 0.000 1.172 1 M CB 0.816 33.266 32.600 -0.251 0.000 1.467 1 M HN 0.592 nan 8.290 nan 0.000 0.454 2 A N 1.875 124.366 122.820 -0.549 0.000 2.586 2 A HA 0.683 5.002 4.320 -0.001 0.000 0.291 2 A C -1.545 175.712 177.584 -0.544 0.000 1.062 2 A CA -0.868 50.820 52.037 -0.580 0.000 0.666 2 A CB 1.614 20.145 19.000 -0.781 0.000 1.281 2 A HN 0.829 nan 8.150 nan 0.000 0.421 3 E N -0.228 119.855 120.200 -0.195 0.000 2.429 3 E HA 0.832 5.182 4.350 -0.001 0.000 0.276 3 E C -1.591 175.047 176.600 0.063 0.000 0.953 3 E CA -0.771 55.603 56.400 -0.042 0.000 0.787 3 E CB 2.032 31.636 29.700 -0.159 0.000 1.307 3 E HN 1.000 nan 8.360 nan 0.000 0.458 4 I N 0.508 121.002 120.570 -0.126 0.000 2.842 4 I HA 0.368 4.537 4.170 -0.001 0.000 0.297 4 I C -2.180 173.681 176.117 -0.428 0.000 1.380 4 I CA -0.621 60.605 61.300 -0.124 0.000 1.018 4 I CB 2.096 40.031 38.000 -0.109 0.000 1.311 4 I HN 0.596 nan 8.210 nan 0.000 0.439 5 Y N 6.564 126.768 120.300 -0.160 0.000 2.331 5 Y HA 0.723 5.273 4.550 -0.001 0.000 0.338 5 Y C -0.693 175.072 175.900 -0.225 0.000 0.992 5 Y CA -0.597 57.401 58.100 -0.170 0.000 1.121 5 Y CB 1.423 39.841 38.460 -0.070 0.000 1.184 5 Y HN 0.282 nan 8.280 nan 0.000 0.469 6 L N 3.395 124.520 121.223 -0.163 0.000 2.362 6 L HA 0.877 5.217 4.340 -0.001 0.000 0.275 6 L C -0.458 176.418 176.870 0.011 0.000 0.998 6 L CA -1.148 53.541 54.840 -0.250 0.000 0.820 6 L CB 1.960 43.799 42.059 -0.366 0.000 1.270 6 L HN 0.686 nan 8.230 nan 0.000 0.415 7 A N 1.711 124.533 122.820 0.004 0.000 2.304 7 A HA 0.783 5.103 4.320 -0.001 0.000 0.314 7 A C 0.270 177.991 177.584 0.227 0.000 1.187 7 A CA -0.298 51.834 52.037 0.158 0.000 0.810 7 A CB 1.110 20.213 19.000 0.171 0.000 1.183 7 A HN 0.849 nan 8.150 nan 0.000 0.487 8 G N 1.577 110.505 108.800 0.213 0.000 4.613 8 G HA2 0.631 4.590 3.960 -0.001 0.000 0.232 8 G HA3 0.631 4.590 3.960 -0.001 0.000 0.232 8 G C 0.397 175.340 174.900 0.071 0.000 0.947 8 G CA 0.656 45.819 45.100 0.106 0.000 0.715 8 G HN 2.203 nan 8.290 nan 0.000 0.518 9 G N -0.595 108.271 108.800 0.109 0.000 2.582 9 G HA2 0.037 3.996 3.960 -0.001 0.000 0.222 9 G HA3 0.037 3.996 3.960 -0.001 0.000 0.222 9 G C 0.520 175.483 174.900 0.105 0.000 1.311 9 G CA -0.196 44.953 45.100 0.082 0.000 0.915 9 G HN 1.498 nan 8.290 nan 0.000 0.528 10 C N 1.687 120.975 119.300 -0.019 0.000 2.409 10 C HA 0.323 4.782 4.460 -0.001 0.000 0.398 10 C C 2.405 177.419 174.990 0.041 0.000 1.507 10 C CA 0.618 59.572 59.018 -0.107 0.000 1.460 10 C CB -2.041 25.592 27.740 -0.177 0.000 2.472 10 C HN 1.253 nan 8.230 nan 0.000 0.614 11 F N 5.541 125.440 119.950 -0.084 0.000 2.641 11 F HA 0.092 4.619 4.527 -0.001 0.000 0.298 11 F C 1.347 177.241 175.800 0.156 0.000 1.146 11 F CA -0.363 57.656 58.000 0.031 0.000 1.464 11 F CB -1.594 37.422 39.000 0.025 0.000 1.101 11 F HN 0.664 nan 8.300 nan 0.000 0.585 12 W N 1.862 123.419 121.300 0.429 0.000 2.353 12 W HA 0.082 4.742 4.660 -0.001 0.000 0.319 12 W C 2.694 179.330 176.519 0.195 0.000 1.207 12 W CA 1.236 58.708 57.345 0.211 0.000 1.291 12 W CB -1.584 27.930 29.460 0.090 0.000 1.159 12 W HN 0.178 nan 8.180 nan 0.000 0.478 13 G N 0.627 109.675 108.800 0.414 0.000 2.491 13 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 13 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 13 G C 1.559 176.607 174.900 0.247 0.000 1.180 13 G CA 1.229 46.481 45.100 0.253 0.000 0.774 13 G HN 0.158 nan 8.290 nan 0.000 0.562 14 L N 0.761 122.141 121.223 0.261 0.000 2.079 14 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 14 L C 2.689 179.825 176.870 0.443 0.000 1.081 14 L CA 2.536 57.571 54.840 0.324 0.000 0.752 14 L CB -0.536 41.718 42.059 0.325 0.000 0.896 14 L HN 0.519 nan 8.230 nan 0.000 0.433 15 E N -0.944 119.467 120.200 0.353 0.000 2.072 15 E HA -0.290 4.060 4.350 -0.001 0.000 0.191 15 E C 2.049 178.804 176.600 0.258 0.000 0.985 15 E CA 1.137 57.710 56.400 0.288 0.000 0.801 15 E CB -0.066 29.745 29.700 0.186 0.000 0.750 15 E HN 0.511 nan 8.360 nan 0.000 0.452 16 E N 0.102 120.445 120.200 0.239 0.000 2.058 16 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 16 E C 1.887 178.578 176.600 0.151 0.000 0.997 16 E CA 1.747 58.251 56.400 0.173 0.000 0.801 16 E CB -0.711 29.092 29.700 0.172 0.000 0.746 16 E HN 0.525 nan 8.360 nan 0.000 0.450 17 Y N -0.404 119.921 120.300 0.042 0.000 2.081 17 Y HA -0.245 4.305 4.550 -0.001 0.000 0.280 17 Y C 1.818 177.618 175.900 -0.167 0.000 1.163 17 Y CA 2.202 60.252 58.100 -0.084 0.000 1.135 17 Y CB -0.491 37.882 38.460 -0.146 0.000 0.970 17 Y HN 0.103 nan 8.280 nan 0.000 0.498 18 F N 0.355 120.324 119.950 0.032 0.000 2.407 18 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 18 F C 2.725 178.440 175.800 -0.141 0.000 1.097 18 F CA 1.266 59.193 58.000 -0.122 0.000 1.422 18 F CB -0.618 38.396 39.000 0.023 0.000 1.067 18 F HN 0.210 nan 8.300 nan 0.000 0.539 19 S N 0.016 115.761 115.700 0.075 0.000 2.474 19 S HA -0.117 4.353 4.470 -0.001 0.000 0.235 19 S C 1.785 176.356 174.600 -0.049 0.000 0.997 19 S CA 0.552 58.768 58.200 0.027 0.000 0.949 19 S CB -0.415 62.808 63.200 0.039 0.000 0.766 19 S HN 0.429 nan 8.310 nan 0.000 0.517 20 R N 0.116 120.534 120.500 -0.136 0.000 2.280 20 R HA 0.321 4.661 4.340 -0.001 0.000 0.195 20 R C -0.179 175.975 176.300 -0.244 0.000 0.935 20 R CA -0.094 55.901 56.100 -0.175 0.000 1.033 20 R CB 0.023 30.207 30.300 -0.193 0.000 0.964 20 R HN 0.370 nan 8.270 nan 0.000 0.489 21 I N 1.761 122.133 120.570 -0.330 0.000 2.471 21 I HA -0.026 4.143 4.170 -0.001 0.000 0.286 21 I C 0.818 176.822 176.117 -0.188 0.000 1.079 21 I CA -0.056 61.000 61.300 -0.407 0.000 1.398 21 I CB 1.048 38.703 38.000 -0.575 0.000 1.403 21 I HN -0.042 nan 8.210 nan 0.000 0.530 22 S N 4.579 120.201 115.700 -0.130 0.000 2.515 22 S HA 0.363 4.833 4.470 -0.001 0.000 0.285 22 S C 1.042 175.654 174.600 0.019 0.000 1.265 22 S CA 0.723 58.909 58.200 -0.023 0.000 1.079 22 S CB -0.046 63.176 63.200 0.036 0.000 0.877 22 S HN 1.044 nan 8.310 nan 0.000 0.493 23 G N 3.262 112.086 108.800 0.040 0.000 2.278 23 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.210 23 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.210 23 G C -0.001 174.969 174.900 0.115 0.000 1.000 23 G CA -0.134 45.020 45.100 0.090 0.000 0.635 23 G HN 0.928 nan 8.290 nan 0.000 0.495 24 V N 2.876 122.834 119.914 0.073 0.000 2.470 24 V HA 0.389 4.508 4.120 -0.001 0.000 0.276 24 V C 1.792 177.919 176.094 0.056 0.000 1.040 24 V CA 0.374 62.727 62.300 0.089 0.000 1.008 24 V CB 1.212 33.074 31.823 0.064 0.000 0.990 24 V HN 0.337 nan 8.190 nan 0.000 0.477 25 L N 3.056 124.313 121.223 0.057 0.000 2.168 25 L HA 0.324 4.664 4.340 -0.001 0.000 0.203 25 L C 1.015 177.893 176.870 0.012 0.000 1.078 25 L CA 0.895 55.750 54.840 0.025 0.000 0.780 25 L CB 0.174 42.240 42.059 0.012 0.000 0.939 25 L HN 0.745 nan 8.230 nan 0.000 0.451 26 E N -0.364 119.840 120.200 0.007 0.000 2.390 26 E HA 0.325 4.675 4.350 -0.001 0.000 0.280 26 E C -1.420 175.170 176.600 -0.017 0.000 0.992 26 E CA -0.460 55.939 56.400 -0.003 0.000 0.790 26 E CB 2.243 31.939 29.700 -0.008 0.000 1.248 26 E HN 0.023 nan 8.360 nan 0.000 0.447 27 T N -0.442 114.107 114.554 -0.008 0.000 2.896 27 T HA 0.803 5.152 4.350 -0.001 0.000 0.297 27 T C -0.650 174.048 174.700 -0.003 0.000 1.108 27 T CA -0.427 61.661 62.100 -0.020 0.000 1.004 27 T CB 1.532 70.412 68.868 0.021 0.000 1.159 27 T HN 0.587 nan 8.240 nan 0.000 0.499 28 S N -0.194 115.506 115.700 0.001 0.000 2.567 28 S HA 0.718 5.188 4.470 -0.001 0.000 0.270 28 S C -0.744 173.891 174.600 0.058 0.000 1.152 28 S CA -0.413 57.809 58.200 0.036 0.000 0.835 28 S CB 1.073 64.334 63.200 0.101 0.000 1.115 28 S HN 1.883 nan 8.310 nan 0.000 0.459 29 V N -0.559 119.324 119.914 -0.052 0.000 2.881 29 V HA 1.083 5.202 4.120 -0.001 0.000 0.316 29 V C 0.494 176.483 176.094 -0.176 0.000 1.070 29 V CA 0.249 62.443 62.300 -0.177 0.000 0.976 29 V CB 0.883 32.175 31.823 -0.884 0.000 1.038 29 V HN 1.794 nan 8.190 nan 0.000 0.446 30 G N 1.027 109.794 108.800 -0.055 0.000 2.490 30 G HA2 0.557 4.517 3.960 -0.001 0.000 0.308 30 G HA3 0.557 4.517 3.960 -0.001 0.000 0.308 30 G C -2.281 172.423 174.900 -0.326 0.000 1.286 30 G CA -0.819 43.986 45.100 -0.491 0.000 0.825 30 G HN 0.780 nan 8.290 nan 0.000 0.479 31 Y N 0.086 120.404 120.300 0.030 0.000 2.341 31 Y HA 0.724 5.274 4.550 -0.001 0.000 0.338 31 Y C 0.565 176.588 175.900 0.203 0.000 0.965 31 Y CA -0.465 57.700 58.100 0.108 0.000 1.108 31 Y CB 2.209 40.606 38.460 -0.104 0.000 1.180 31 Y HN 0.778 nan 8.280 nan 0.000 0.458 32 A N 1.818 124.876 122.820 0.398 0.000 2.430 32 A HA 0.629 4.948 4.320 -0.001 0.000 0.300 32 A C -0.395 177.110 177.584 -0.132 0.000 1.124 32 A CA -1.255 50.873 52.037 0.151 0.000 0.766 32 A CB 0.610 19.622 19.000 0.019 0.000 1.328 32 A HN 0.863 nan 8.150 nan 0.000 0.424 33 N N -0.242 118.098 118.700 -0.601 0.000 2.689 33 N HA -0.153 4.587 4.740 -0.001 0.000 0.263 33 N C 0.386 175.634 175.510 -0.437 0.000 0.987 33 N CA 1.334 53.969 53.050 -0.693 0.000 0.782 33 N CB -0.941 37.084 38.487 -0.769 0.000 0.903 33 N HN 1.145 nan 8.380 nan 0.000 0.547 34 G N -0.662 107.826 108.800 -0.521 0.000 2.574 34 G HA2 0.284 4.244 3.960 -0.001 0.000 0.248 34 G HA3 0.284 4.244 3.960 -0.001 0.000 0.248 34 G C 0.496 175.181 174.900 -0.359 0.000 1.422 34 G CA -0.207 44.346 45.100 -0.913 0.000 1.051 34 G HN 0.197 nan 8.290 nan 0.000 0.560 35 Q N -1.259 118.370 119.800 -0.284 0.000 2.319 35 Q HA 0.315 4.654 4.340 -0.001 0.000 0.202 35 Q C -0.050 175.902 176.000 -0.079 0.000 0.896 35 Q CA -0.012 55.722 55.803 -0.116 0.000 0.942 35 Q CB 0.731 29.416 28.738 -0.088 0.000 1.083 35 Q HN 0.193 nan 8.270 nan 0.000 0.510 36 V N -0.404 119.447 119.914 -0.104 0.000 3.242 36 V HA 0.190 4.309 4.120 -0.001 0.000 0.298 36 V C -0.838 175.105 176.094 -0.252 0.000 1.352 36 V CA -0.524 61.708 62.300 -0.113 0.000 1.052 36 V CB 2.439 34.236 31.823 -0.042 0.000 1.101 36 V HN 0.046 nan 8.190 nan 0.000 0.446 37 E N 1.896 121.906 120.200 -0.316 0.000 2.296 37 E HA 0.270 4.620 4.350 -0.001 0.000 0.196 37 E C -0.652 175.842 176.600 -0.177 0.000 1.143 37 E CA 0.048 56.201 56.400 -0.412 0.000 1.145 37 E CB 0.388 29.905 29.700 -0.305 0.000 1.215 37 E HN 0.669 nan 8.360 nan 0.000 0.447 38 T N 0.291 114.785 114.554 -0.099 0.000 2.952 38 T HA 0.484 4.833 4.350 -0.001 0.000 0.305 38 T C -0.505 174.120 174.700 -0.125 0.000 1.064 38 T CA -0.689 61.357 62.100 -0.090 0.000 1.008 38 T CB 2.066 70.897 68.868 -0.061 0.000 1.078 38 T HN 0.020 nan 8.240 nan 0.000 0.459 39 T N 1.337 115.781 114.554 -0.184 0.000 2.669 39 T HA 0.525 4.874 4.350 -0.001 0.000 0.305 39 T C -1.318 173.252 174.700 -0.218 0.000 1.838 39 T CA -1.309 60.629 62.100 -0.270 0.000 0.978 39 T CB 1.197 69.709 68.868 -0.594 0.000 1.851 39 T HN 0.967 nan 8.240 nan 0.000 0.503 40 N N -1.691 116.831 118.700 -0.296 0.000 3.387 40 N HA 0.273 5.012 4.740 -0.001 0.000 0.294 40 N C 0.104 175.481 175.510 -0.222 0.000 1.519 40 N CA -1.157 51.808 53.050 -0.142 0.000 0.875 40 N CB 0.638 39.157 38.487 0.054 0.000 1.657 40 N HN 0.525 nan 8.380 nan 0.000 0.527 41 Y N 0.094 120.367 120.300 -0.045 0.000 2.128 41 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 41 Y C 2.331 178.217 175.900 -0.023 0.000 1.154 41 Y CA 1.786 59.909 58.100 0.037 0.000 1.149 41 Y CB 0.098 38.795 38.460 0.396 0.000 0.976 41 Y HN 0.574 nan 8.280 nan 0.000 0.505 42 Q N 0.104 119.950 119.800 0.077 0.000 2.170 42 Q HA -0.145 4.195 4.340 -0.001 0.000 0.203 42 Q C 1.889 177.828 176.000 -0.103 0.000 0.976 42 Q CA 1.393 57.180 55.803 -0.027 0.000 0.858 42 Q CB -0.190 28.571 28.738 0.039 0.000 0.907 42 Q HN 0.518 nan 8.270 nan 0.000 0.433 43 L N -0.585 120.565 121.223 -0.123 0.000 2.585 43 L HA 0.049 4.389 4.340 -0.001 0.000 0.226 43 L C 1.511 178.276 176.870 -0.175 0.000 1.113 43 L CA -0.158 54.604 54.840 -0.130 0.000 0.876 43 L CB -0.019 41.977 42.059 -0.105 0.000 1.072 43 L HN 0.243 nan 8.230 nan 0.000 0.468 44 L N 0.696 121.754 121.223 -0.276 0.000 2.021 44 L HA -0.289 4.051 4.340 -0.001 0.000 0.215 44 L C 2.318 179.071 176.870 -0.195 0.000 1.074 44 L CA 2.037 56.694 54.840 -0.304 0.000 0.760 44 L CB -0.385 41.419 42.059 -0.426 0.000 0.889 44 L HN 0.149 nan 8.230 nan 0.000 0.433 45 K N -1.056 119.220 120.400 -0.206 0.000 2.362 45 K HA -0.090 4.229 4.320 -0.001 0.000 0.200 45 K C 1.814 178.352 176.600 -0.104 0.000 1.046 45 K CA 0.900 57.091 56.287 -0.160 0.000 0.952 45 K CB -0.020 32.383 32.500 -0.160 0.000 0.753 45 K HN 0.371 nan 8.250 nan 0.000 0.466 46 E N -0.140 120.006 120.200 -0.090 0.000 2.190 46 E HA -0.054 4.296 4.350 -0.001 0.000 0.191 46 E C 1.917 178.494 176.600 -0.039 0.000 0.978 46 E CA 1.272 57.635 56.400 -0.061 0.000 0.839 46 E CB 0.240 29.906 29.700 -0.056 0.000 0.787 46 E HN 0.396 nan 8.360 nan 0.000 0.473 47 T N -1.916 112.631 114.554 -0.011 0.000 3.081 47 T HA 0.007 4.357 4.350 -0.001 0.000 0.255 47 T C 0.643 175.333 174.700 -0.017 0.000 1.113 47 T CA 0.706 62.834 62.100 0.048 0.000 1.082 47 T CB 0.124 69.128 68.868 0.227 0.000 0.939 47 T HN -0.020 nan 8.240 nan 0.000 0.506 48 D N 0.566 120.947 120.400 -0.030 0.000 3.068 48 D HA -0.178 4.462 4.640 -0.001 0.000 0.218 48 D C -0.255 175.981 176.300 -0.107 0.000 1.145 48 D CA 0.498 54.449 54.000 -0.082 0.000 0.896 48 D CB -1.832 38.907 40.800 -0.102 0.000 1.105 48 D HN 0.708 nan 8.370 nan 0.000 0.423 49 H N -0.439 118.606 119.070 -0.043 0.000 2.597 49 H HA 0.580 5.135 4.556 -0.001 0.000 0.370 49 H C 0.550 175.882 175.328 0.005 0.000 1.281 49 H CA 0.433 56.488 56.048 0.012 0.000 1.422 49 H CB 0.989 30.802 29.762 0.085 0.000 1.524 49 H HN 0.211 nan 8.280 nan 0.000 0.607 50 A N 1.565 124.498 122.820 0.187 0.000 2.330 50 A HA 0.219 4.539 4.320 -0.001 0.000 0.327 50 A C -0.035 177.669 177.584 0.200 0.000 1.155 50 A CA -0.745 51.382 52.037 0.150 0.000 0.803 50 A CB 0.585 19.724 19.000 0.232 0.000 1.208 50 A HN 0.723 nan 8.150 nan 0.000 0.477 51 E N 1.528 121.747 120.200 0.032 0.000 2.415 51 E HA 0.251 4.601 4.350 -0.001 0.000 0.260 51 E C -0.393 176.329 176.600 0.203 0.000 1.016 51 E CA 0.604 56.955 56.400 -0.081 0.000 0.924 51 E CB 0.462 29.737 29.700 -0.709 0.000 0.961 51 E HN 0.574 nan 8.360 nan 0.000 0.459 52 T N 1.760 116.565 114.554 0.418 0.000 2.907 52 T HA 0.394 4.744 4.350 -0.001 0.000 0.292 52 T C -0.511 174.451 174.700 0.437 0.000 1.043 52 T CA -0.669 61.693 62.100 0.437 0.000 1.003 52 T CB 1.715 70.891 68.868 0.514 0.000 1.084 52 T HN 0.100 nan 8.240 nan 0.000 0.483 53 V N 2.596 122.661 119.914 0.252 0.000 2.417 53 V HA 0.432 4.552 4.120 -0.001 0.000 0.291 53 V C 0.041 176.052 176.094 -0.139 0.000 1.024 53 V CA -0.811 61.551 62.300 0.104 0.000 0.861 53 V CB 1.565 33.442 31.823 0.090 0.000 0.985 53 V HN 0.834 nan 8.190 nan 0.000 0.436 54 Q N 3.737 123.390 119.800 -0.244 0.000 2.274 54 Q HA 0.559 4.899 4.340 -0.001 0.000 0.256 54 Q C -1.527 174.201 176.000 -0.452 0.000 0.927 54 Q CA -0.333 55.083 55.803 -0.645 0.000 0.939 54 Q CB 1.696 30.060 28.738 -0.622 0.000 1.201 54 Q HN 0.588 nan 8.270 nan 0.000 0.426 55 V N 6.824 126.420 119.914 -0.530 0.000 2.376 55 V HA 0.383 4.503 4.120 -0.001 0.000 0.287 55 V C -0.296 175.709 176.094 -0.147 0.000 1.015 55 V CA -0.546 61.560 62.300 -0.324 0.000 0.834 55 V CB 1.335 32.872 31.823 -0.476 0.000 1.001 55 V HN 0.760 nan 8.190 nan 0.000 0.428 56 I N 6.890 127.416 120.570 -0.073 0.000 2.321 56 I HA 0.529 4.699 4.170 -0.001 0.000 0.291 56 I C -0.504 175.664 176.117 0.084 0.000 0.998 56 I CA -0.525 60.756 61.300 -0.032 0.000 1.227 56 I CB 0.981 38.934 38.000 -0.078 0.000 1.368 56 I HN 0.722 nan 8.210 nan 0.000 0.466 57 Y N 3.304 123.553 120.300 -0.086 0.000 2.609 57 Y HA 0.570 5.120 4.550 -0.001 0.000 0.342 57 Y C -0.904 174.981 175.900 -0.024 0.000 1.058 57 Y CA -1.983 56.091 58.100 -0.044 0.000 1.055 57 Y CB 0.740 39.180 38.460 -0.033 0.000 1.292 57 Y HN 0.396 nan 8.280 nan 0.000 0.476 58 D N 1.914 122.333 120.400 0.032 0.000 2.411 58 D HA 0.071 4.711 4.640 -0.001 0.000 0.225 58 D C 0.765 177.096 176.300 0.052 0.000 1.156 58 D CA -0.260 53.728 54.000 -0.020 0.000 0.874 58 D CB 0.839 41.664 40.800 0.041 0.000 1.034 58 D HN 0.853 nan 8.370 nan 0.000 0.502 59 E N 2.974 123.124 120.200 -0.084 0.000 2.463 59 E HA -0.183 4.167 4.350 -0.001 0.000 0.201 59 E C 0.601 177.259 176.600 0.098 0.000 1.045 59 E CA 0.784 57.230 56.400 0.077 0.000 0.872 59 E CB 0.051 29.734 29.700 -0.028 0.000 0.797 59 E HN 0.371 nan 8.360 nan 0.000 0.538 60 K N -0.215 120.224 120.400 0.066 0.000 2.393 60 K HA 0.032 4.351 4.320 -0.001 0.000 0.193 60 K C 1.176 177.813 176.600 0.061 0.000 1.026 60 K CA 0.414 56.733 56.287 0.053 0.000 1.064 60 K CB 0.405 32.927 32.500 0.037 0.000 0.833 60 K HN -0.003 nan 8.250 nan 0.000 0.521 61 E N -0.004 120.248 120.200 0.088 0.000 2.290 61 E HA 0.074 4.423 4.350 -0.001 0.000 0.199 61 E C -0.603 176.061 176.600 0.107 0.000 0.912 61 E CA 0.180 56.635 56.400 0.091 0.000 0.924 61 E CB 1.022 30.775 29.700 0.089 0.000 0.901 61 E HN -0.072 nan 8.360 nan 0.000 0.487 62 V N 0.771 120.774 119.914 0.150 0.000 2.808 62 V HA 0.555 4.675 4.120 -0.001 0.000 0.308 62 V C -0.832 175.371 176.094 0.182 0.000 1.099 62 V CA -0.283 62.103 62.300 0.143 0.000 0.920 62 V CB 1.841 33.749 31.823 0.142 0.000 1.014 62 V HN 0.306 nan 8.190 nan 0.000 0.425 63 S N 5.575 121.332 115.700 0.096 0.000 2.672 63 S HA 0.402 4.872 4.470 -0.001 0.000 0.276 63 S C 0.849 175.455 174.600 0.009 0.000 1.207 63 S CA -0.009 58.253 58.200 0.104 0.000 1.002 63 S CB 1.529 64.751 63.200 0.036 0.000 0.998 63 S HN 1.103 nan 8.310 nan 0.000 0.542 64 L N 1.485 122.747 121.223 0.065 0.000 2.012 64 L HA -0.027 4.313 4.340 -0.001 0.000 0.210 64 L C 2.762 179.600 176.870 -0.053 0.000 1.073 64 L CA 2.106 56.919 54.840 -0.045 0.000 0.748 64 L CB -1.016 41.082 42.059 0.066 0.000 0.891 64 L HN 0.965 nan 8.230 nan 0.000 0.431 65 R N -0.360 120.133 120.500 -0.012 0.000 2.096 65 R HA -0.222 4.118 4.340 -0.001 0.000 0.240 65 R C 2.128 178.432 176.300 0.007 0.000 1.139 65 R CA 2.184 58.280 56.100 -0.006 0.000 0.952 65 R CB -0.328 29.960 30.300 -0.021 0.000 0.854 65 R HN 0.591 nan 8.270 nan 0.000 0.436 66 E N 0.078 120.278 120.200 -0.000 0.000 2.106 66 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 66 E C 2.043 178.750 176.600 0.179 0.000 0.984 66 E CA 0.901 57.319 56.400 0.031 0.000 0.806 66 E CB 0.005 29.732 29.700 0.045 0.000 0.750 66 E HN 0.354 nan 8.360 nan 0.000 0.458 67 I N 1.135 121.771 120.570 0.110 0.000 2.286 67 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 67 I C 2.315 178.617 176.117 0.308 0.000 1.115 67 I CA 1.236 62.661 61.300 0.208 0.000 1.392 67 I CB -0.778 37.099 38.000 -0.204 0.000 1.065 67 I HN 0.190 nan 8.210 nan 0.000 0.418 68 L N -0.131 121.184 121.223 0.154 0.000 2.093 68 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 68 L C 2.603 179.707 176.870 0.391 0.000 1.085 68 L CA 1.052 56.025 54.840 0.222 0.000 0.755 68 L CB -0.502 41.648 42.059 0.152 0.000 0.904 68 L HN 0.198 nan 8.230 nan 0.000 0.435 69 L N -1.706 119.663 121.223 0.244 0.000 2.046 69 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 69 L C 2.599 179.577 176.870 0.181 0.000 1.077 69 L CA 1.330 56.274 54.840 0.172 0.000 0.747 69 L CB -0.658 41.375 42.059 -0.042 0.000 0.896 69 L HN 0.150 nan 8.230 nan 0.000 0.432 70 Y N -1.169 119.268 120.300 0.228 0.000 2.224 70 Y HA -0.320 4.229 4.550 -0.001 0.000 0.289 70 Y C 2.555 178.611 175.900 0.259 0.000 1.146 70 Y CA 1.726 59.960 58.100 0.223 0.000 1.182 70 Y CB -0.693 37.858 38.460 0.151 0.000 0.983 70 Y HN 0.148 nan 8.280 nan 0.000 0.524 71 Y N -1.250 119.270 120.300 0.367 0.000 2.200 71 Y HA -0.226 4.324 4.550 -0.001 0.000 0.290 71 Y C 1.754 177.618 175.900 -0.061 0.000 1.137 71 Y CA 1.402 59.622 58.100 0.199 0.000 1.163 71 Y CB -0.715 37.831 38.460 0.143 0.000 0.988 71 Y HN 0.016 nan 8.280 nan 0.000 0.518 72 F N 1.137 121.177 119.950 0.150 0.000 2.502 72 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 72 F C 2.360 178.113 175.800 -0.079 0.000 1.111 72 F CA 1.278 59.269 58.000 -0.015 0.000 1.445 72 F CB -0.257 38.791 39.000 0.079 0.000 1.081 72 F HN 0.139 nan 8.300 nan 0.000 0.558 73 R N -0.897 119.660 120.500 0.094 0.000 2.200 73 R HA 0.048 4.388 4.340 -0.001 0.000 0.208 73 R C 1.465 177.712 176.300 -0.088 0.000 1.033 73 R CA 1.159 57.277 56.100 0.029 0.000 1.000 73 R CB -0.659 29.679 30.300 0.063 0.000 0.906 73 R HN 0.229 nan 8.270 nan 0.000 0.462 74 V N 1.373 121.142 119.914 -0.242 0.000 3.643 74 V HA 0.292 4.411 4.120 -0.001 0.000 0.280 74 V C 0.127 176.014 176.094 -0.346 0.000 1.351 74 V CA -0.332 61.740 62.300 -0.381 0.000 1.073 74 V CB 0.131 31.466 31.823 -0.813 0.000 0.863 74 V HN 0.368 nan 8.190 nan 0.000 0.436 75 I N -2.302 118.052 120.570 -0.361 0.000 2.863 75 I HA 0.617 4.787 4.170 -0.001 0.000 0.311 75 I C -0.399 175.625 176.117 -0.154 0.000 1.026 75 I CA -0.676 60.434 61.300 -0.317 0.000 1.077 75 I CB 1.019 38.665 38.000 -0.590 0.000 1.262 75 I HN -0.140 nan 8.210 nan 0.000 0.461 76 D N 4.541 124.894 120.400 -0.079 0.000 2.339 76 D HA 0.300 4.939 4.640 -0.001 0.000 0.241 76 D C -1.820 174.489 176.300 0.014 0.000 1.183 76 D CA -2.267 51.728 54.000 -0.008 0.000 0.859 76 D CB 1.466 42.273 40.800 0.012 0.000 1.067 76 D HN 0.447 nan 8.370 nan 0.000 0.484 77 P HA 0.039 nan 4.420 nan 0.000 0.249 77 P C 1.054 178.428 177.300 0.123 0.000 1.229 77 P CA 0.275 63.475 63.100 0.166 0.000 0.788 77 P CB 0.570 32.455 31.700 0.308 0.000 1.072 78 L N -1.669 119.599 121.223 0.075 0.000 2.609 78 L HA 0.198 4.537 4.340 -0.001 0.000 0.230 78 L C 1.293 178.190 176.870 0.046 0.000 1.064 78 L CA 0.069 54.944 54.840 0.058 0.000 0.873 78 L CB -0.415 41.669 42.059 0.042 0.000 1.139 78 L HN -0.156 nan 8.230 nan 0.000 0.490 79 S N 1.295 117.017 115.700 0.037 0.000 2.575 79 S HA 0.161 4.631 4.470 -0.001 0.000 0.295 79 S C -0.018 174.602 174.600 0.034 0.000 1.267 79 S CA -0.167 58.048 58.200 0.025 0.000 1.074 79 S CB -0.159 63.047 63.200 0.010 0.000 0.829 79 S HN 0.101 nan 8.310 nan 0.000 0.497 80 I N 5.765 126.353 120.570 0.030 0.000 2.321 80 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 80 I C 0.291 176.429 176.117 0.036 0.000 0.998 80 I CA -0.574 60.747 61.300 0.037 0.000 1.227 80 I CB 0.745 38.764 38.000 0.032 0.000 1.368 80 I HN 0.693 nan 8.210 nan 0.000 0.466 81 N N 5.094 123.824 118.700 0.050 0.000 2.714 81 N HA -0.247 4.493 4.740 -0.001 0.000 0.252 81 N C -0.399 175.154 175.510 0.071 0.000 1.014 81 N CA 0.890 53.979 53.050 0.064 0.000 0.735 81 N CB -0.772 37.743 38.487 0.047 0.000 0.924 81 N HN 0.792 nan 8.380 nan 0.000 0.540 82 Q N -0.655 119.176 119.800 0.051 0.000 2.574 82 Q HA 0.322 4.662 4.340 -0.001 0.000 0.265 82 Q C -2.114 173.858 176.000 -0.048 0.000 0.975 82 Q CA -0.663 55.138 55.803 -0.005 0.000 0.923 82 Q CB 1.254 29.976 28.738 -0.026 0.000 1.518 82 Q HN 0.070 nan 8.270 nan 0.000 0.401 83 Q N 1.749 121.467 119.800 -0.136 0.000 2.371 83 Q HA 0.468 4.807 4.340 -0.001 0.000 0.244 83 Q C -0.036 175.765 176.000 -0.332 0.000 0.882 83 Q CA 0.449 56.157 55.803 -0.160 0.000 0.866 83 Q CB 1.690 30.377 28.738 -0.085 0.000 1.399 83 Q HN 1.067 nan 8.270 nan 0.000 0.432 84 G N 3.874 112.356 108.800 -0.529 0.000 2.527 84 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.268 84 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.268 84 G C 0.555 175.253 174.900 -0.338 0.000 1.175 84 G CA 0.366 45.004 45.100 -0.769 0.000 0.962 84 G HN 0.560 nan 8.290 nan 0.000 0.560 85 N N 1.906 120.472 118.700 -0.223 0.000 2.416 85 N HA 0.070 4.809 4.740 -0.001 0.000 0.177 85 N C 0.165 175.520 175.510 -0.259 0.000 1.036 85 N CA 1.227 54.169 53.050 -0.180 0.000 0.901 85 N CB -0.132 38.278 38.487 -0.129 0.000 0.976 85 N HN 0.657 nan 8.380 nan 0.000 0.444 86 D N 0.965 121.117 120.400 -0.414 0.000 2.339 86 D HA 0.144 4.784 4.640 -0.001 0.000 0.256 86 D C 0.216 176.253 176.300 -0.438 0.000 1.214 86 D CA 0.225 53.836 54.000 -0.649 0.000 0.877 86 D CB 1.143 41.071 40.800 -1.452 0.000 1.111 86 D HN -0.045 nan 8.370 nan 0.000 0.478 87 R N 1.788 122.222 120.500 -0.111 0.000 2.711 87 R HA 0.759 5.099 4.340 -0.001 0.000 0.284 87 R C -0.322 176.114 176.300 0.227 0.000 0.968 87 R CA -0.628 55.502 56.100 0.050 0.000 0.924 87 R CB 1.602 31.900 30.300 -0.003 0.000 1.162 87 R HN 0.643 nan 8.270 nan 0.000 0.465 88 G N 1.558 110.468 108.800 0.183 0.000 2.339 88 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.381 88 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.381 88 G C -0.247 174.671 174.900 0.031 0.000 1.400 88 G CA -0.811 44.339 45.100 0.084 0.000 1.002 88 G HN 0.580 nan 8.290 nan 0.000 0.633 89 R N 0.096 120.570 120.500 -0.043 0.000 2.189 89 R HA -0.087 4.253 4.340 -0.001 0.000 0.223 89 R C 2.605 178.846 176.300 -0.099 0.000 1.092 89 R CA 1.604 57.677 56.100 -0.045 0.000 0.989 89 R CB -0.066 30.208 30.300 -0.043 0.000 0.876 89 R HN 0.698 nan 8.270 nan 0.000 0.457 90 Q N -0.462 119.178 119.800 -0.266 0.000 2.488 90 Q HA -0.151 4.189 4.340 -0.001 0.000 0.211 90 Q C 0.350 176.104 176.000 -0.410 0.000 0.967 90 Q CA 1.368 56.952 55.803 -0.365 0.000 0.926 90 Q CB -0.049 28.356 28.738 -0.556 0.000 0.992 90 Q HN 0.513 nan 8.270 nan 0.000 0.506 91 Y N 1.635 121.904 120.300 -0.052 0.000 2.507 91 Y HA 0.242 4.792 4.550 -0.001 0.000 0.254 91 Y C 0.603 176.496 175.900 -0.011 0.000 1.171 91 Y CA -1.047 57.019 58.100 -0.058 0.000 1.238 91 Y CB 0.532 38.940 38.460 -0.086 0.000 1.148 91 Y HN 0.101 nan 8.280 nan 0.000 0.525 92 R N 1.102 121.674 120.500 0.120 0.000 2.679 92 R HA 0.152 4.492 4.340 -0.001 0.000 0.268 92 R C 0.036 176.406 176.300 0.117 0.000 1.044 92 R CA 0.069 56.233 56.100 0.108 0.000 1.105 92 R CB 0.002 30.357 30.300 0.093 0.000 0.989 92 R HN 0.038 nan 8.270 nan 0.000 0.447 93 T N -0.513 114.100 114.554 0.098 0.000 2.869 93 T HA 0.600 4.950 4.350 -0.001 0.000 0.295 93 T C 0.373 175.102 174.700 0.049 0.000 0.987 93 T CA -0.212 61.947 62.100 0.097 0.000 1.109 93 T CB 1.591 70.513 68.868 0.091 0.000 0.932 93 T HN 0.827 nan 8.240 nan 0.000 0.518 94 G N 1.310 110.060 108.800 -0.084 0.000 2.703 94 G HA2 0.579 4.539 3.960 -0.001 0.000 0.294 94 G HA3 0.579 4.539 3.960 -0.001 0.000 0.294 94 G C -1.505 172.927 174.900 -0.780 0.000 1.451 94 G CA -1.019 43.835 45.100 -0.410 0.000 0.869 94 G HN 0.853 nan 8.290 nan 0.000 0.516 95 I N 1.375 121.501 120.570 -0.740 0.000 2.420 95 I HA 0.302 4.471 4.170 -0.001 0.000 0.282 95 I C -1.095 174.765 176.117 -0.429 0.000 1.019 95 I CA -0.649 60.288 61.300 -0.606 0.000 1.130 95 I CB 1.382 39.154 38.000 -0.379 0.000 1.262 95 I HN 0.424 nan 8.210 nan 0.000 0.454 96 Y N 6.453 126.743 120.300 -0.016 0.000 2.331 96 Y HA 0.430 4.980 4.550 -0.001 0.000 0.338 96 Y C -0.037 175.877 175.900 0.023 0.000 0.976 96 Y CA -1.101 56.977 58.100 -0.036 0.000 1.137 96 Y CB 0.959 39.368 38.460 -0.086 0.000 1.172 96 Y HN 0.486 nan 8.280 nan 0.000 0.478 97 Y N -0.171 120.187 120.300 0.096 0.000 2.631 97 Y HA 0.605 5.155 4.550 -0.001 0.000 0.328 97 Y C 0.163 176.088 175.900 0.041 0.000 1.118 97 Y CA -1.236 56.896 58.100 0.053 0.000 1.206 97 Y CB 1.205 39.663 38.460 -0.004 0.000 1.337 97 Y HN 0.559 nan 8.280 nan 0.000 0.515 98 Q N -0.540 119.364 119.800 0.173 0.000 2.459 98 Q HA 0.103 4.443 4.340 -0.001 0.000 0.260 98 Q C -0.871 175.240 176.000 0.185 0.000 0.828 98 Q CA 0.116 55.958 55.803 0.064 0.000 0.987 98 Q CB 0.843 29.612 28.738 0.051 0.000 1.216 98 Q HN 0.712 nan 8.270 nan 0.000 0.558 99 D N 1.104 121.652 120.400 0.247 0.000 2.427 99 D HA 0.083 4.723 4.640 -0.001 0.000 0.226 99 D C 0.288 176.691 176.300 0.172 0.000 1.076 99 D CA -0.007 54.096 54.000 0.173 0.000 0.849 99 D CB 0.993 41.847 40.800 0.090 0.000 1.052 99 D HN 0.033 nan 8.370 nan 0.000 0.515 100 E N 2.390 122.695 120.200 0.176 0.000 2.284 100 E HA -0.244 4.106 4.350 -0.001 0.000 0.200 100 E C 1.429 178.017 176.600 -0.021 0.000 1.008 100 E CA 0.995 57.436 56.400 0.068 0.000 0.829 100 E CB 0.069 29.834 29.700 0.107 0.000 0.744 100 E HN 0.592 nan 8.360 nan 0.000 0.491 101 A N 1.108 123.933 122.820 0.008 0.000 2.168 101 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 101 A C 1.342 178.909 177.584 -0.029 0.000 1.152 101 A CA 0.941 52.975 52.037 -0.006 0.000 0.716 101 A CB 0.099 19.105 19.000 0.009 0.000 0.794 101 A HN 0.030 nan 8.150 nan 0.000 0.465 102 D N -0.433 119.936 120.400 -0.051 0.000 2.348 102 D HA 0.075 4.714 4.640 -0.001 0.000 0.211 102 D C 1.764 177.967 176.300 -0.162 0.000 0.998 102 D CA 0.214 54.170 54.000 -0.073 0.000 0.873 102 D CB -0.003 40.776 40.800 -0.035 0.000 0.925 102 D HN 0.433 nan 8.370 nan 0.000 0.524 103 L N 1.459 122.542 121.223 -0.234 0.000 2.017 103 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 103 L C -0.448 176.382 176.870 -0.066 0.000 1.073 103 L CA 1.329 56.009 54.840 -0.268 0.000 0.745 103 L CB -1.596 40.334 42.059 -0.215 0.000 0.894 103 L HN 0.074 nan 8.230 nan 0.000 0.432 104 P HA -0.186 nan 4.420 nan 0.000 0.219 104 P C 1.244 178.553 177.300 0.015 0.000 1.146 104 P CA 1.907 65.030 63.100 0.038 0.000 0.808 104 P CB 0.043 31.752 31.700 0.015 0.000 0.779 105 A N -0.342 122.463 122.820 -0.026 0.000 1.930 105 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 105 A C 2.329 179.887 177.584 -0.043 0.000 1.176 105 A CA 0.875 52.895 52.037 -0.028 0.000 0.632 105 A CB -1.321 17.662 19.000 -0.028 0.000 0.819 105 A HN 0.089 nan 8.150 nan 0.000 0.445 106 I N -1.880 118.623 120.570 -0.112 0.000 2.142 106 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 106 I C 2.353 178.384 176.117 -0.143 0.000 1.078 106 I CA 1.563 62.756 61.300 -0.178 0.000 1.343 106 I CB -0.497 37.277 38.000 -0.377 0.000 1.046 106 I HN 0.406 nan 8.210 nan 0.000 0.405 107 Y N 0.136 120.413 120.300 -0.037 0.000 2.352 107 Y HA -0.249 4.301 4.550 -0.001 0.000 0.292 107 Y C 2.968 178.849 175.900 -0.032 0.000 1.136 107 Y CA 1.496 59.580 58.100 -0.027 0.000 1.227 107 Y CB -0.314 38.123 38.460 -0.040 0.000 0.991 107 Y HN 0.203 nan 8.280 nan 0.000 0.545 108 T N -1.200 113.416 114.554 0.102 0.000 2.867 108 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 108 T C 1.893 176.594 174.700 0.001 0.000 1.057 108 T CA 1.302 63.425 62.100 0.038 0.000 1.136 108 T CB -0.550 68.325 68.868 0.013 0.000 0.874 108 T HN 0.125 nan 8.240 nan 0.000 0.466 109 V N 1.033 120.945 119.914 -0.004 0.000 2.453 109 V HA -0.051 4.068 4.120 -0.001 0.000 0.247 109 V C 2.790 178.803 176.094 -0.136 0.000 1.048 109 V CA 1.304 63.576 62.300 -0.047 0.000 1.049 109 V CB -0.411 31.429 31.823 0.027 0.000 0.672 109 V HN 0.386 nan 8.190 nan 0.000 0.457 110 V N -0.144 119.744 119.914 -0.043 0.000 2.343 110 V HA -0.333 3.786 4.120 -0.001 0.000 0.247 110 V C 2.393 178.446 176.094 -0.069 0.000 1.051 110 V CA 2.416 64.683 62.300 -0.055 0.000 1.036 110 V CB -0.605 31.313 31.823 0.158 0.000 0.654 110 V HN 0.620 nan 8.190 nan 0.000 0.451 111 Q N -0.115 119.678 119.800 -0.012 0.000 2.119 111 Q HA -0.231 4.109 4.340 -0.001 0.000 0.201 111 Q C 2.193 178.154 176.000 -0.065 0.000 0.972 111 Q CA 1.861 57.649 55.803 -0.025 0.000 0.847 111 Q CB -0.044 28.690 28.738 -0.006 0.000 0.903 111 Q HN 0.729 nan 8.270 nan 0.000 0.433 112 E N -0.115 120.035 120.200 -0.084 0.000 2.106 112 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 112 E C 2.030 178.550 176.600 -0.133 0.000 0.984 112 E CA 1.031 57.376 56.400 -0.092 0.000 0.806 112 E CB 0.025 29.674 29.700 -0.085 0.000 0.750 112 E HN 0.247 nan 8.360 nan 0.000 0.458 113 Q N 1.096 120.760 119.800 -0.226 0.000 2.124 113 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 113 Q C 1.545 177.436 176.000 -0.181 0.000 0.977 113 Q CA 1.532 57.150 55.803 -0.309 0.000 0.850 113 Q CB 0.129 28.450 28.738 -0.696 0.000 0.901 113 Q HN 0.300 nan 8.270 nan 0.000 0.429 114 E N -0.857 119.265 120.200 -0.131 0.000 2.112 114 E HA -0.077 4.273 4.350 -0.001 0.000 0.190 114 E C 2.063 178.632 176.600 -0.052 0.000 0.979 114 E CA 0.448 56.807 56.400 -0.068 0.000 0.814 114 E CB 0.004 29.681 29.700 -0.038 0.000 0.762 114 E HN 0.241 nan 8.360 nan 0.000 0.460 115 R N 0.324 120.791 120.500 -0.055 0.000 2.115 115 R HA -0.032 4.307 4.340 -0.001 0.000 0.230 115 R C 2.324 178.598 176.300 -0.043 0.000 1.111 115 R CA 1.014 57.088 56.100 -0.043 0.000 0.976 115 R CB -0.121 30.154 30.300 -0.040 0.000 0.870 115 R HN 0.207 nan 8.270 nan 0.000 0.445 116 M N 0.353 119.921 119.600 -0.053 0.000 2.193 116 M HA -0.078 4.401 4.480 -0.001 0.000 0.265 116 M C 1.685 177.962 176.300 -0.039 0.000 1.071 116 M CA 1.551 56.823 55.300 -0.047 0.000 1.140 116 M CB 0.221 32.788 32.600 -0.055 0.000 1.369 116 M HN 0.140 nan 8.290 nan 0.000 0.423 117 L N -0.487 120.712 121.223 -0.041 0.000 2.313 117 L HA 0.064 4.404 4.340 -0.001 0.000 0.214 117 L C 1.626 178.484 176.870 -0.020 0.000 1.119 117 L CA 0.805 55.630 54.840 -0.025 0.000 0.809 117 L CB -0.501 41.546 42.059 -0.020 0.000 0.933 117 L HN 0.692 nan 8.230 nan 0.000 0.449 118 G N 0.905 109.691 108.800 -0.023 0.000 2.199 118 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.254 118 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.254 118 G C 0.393 175.286 174.900 -0.012 0.000 0.982 118 G CA 0.525 45.614 45.100 -0.019 0.000 0.632 118 G HN 0.519 nan 8.290 nan 0.000 0.529 119 R N -1.131 119.364 120.500 -0.009 0.000 2.855 119 R HA 0.787 5.126 4.340 -0.001 0.000 0.266 119 R C -0.627 175.676 176.300 0.005 0.000 1.034 119 R CA -1.239 54.861 56.100 -0.000 0.000 0.944 119 R CB 0.988 31.291 30.300 0.005 0.000 1.219 119 R HN -0.058 nan 8.270 nan 0.000 0.474 120 K N 1.906 122.314 120.400 0.014 0.000 2.326 120 K HA 0.230 4.549 4.320 -0.001 0.000 0.275 120 K C 0.508 177.135 176.600 0.044 0.000 1.018 120 K CA -0.296 56.007 56.287 0.026 0.000 0.962 120 K CB 0.574 33.091 32.500 0.029 0.000 0.953 120 K HN 0.659 nan 8.250 nan 0.000 0.475 121 I N -1.736 118.874 120.570 0.066 0.000 2.577 121 I HA 0.290 4.460 4.170 -0.001 0.000 0.300 121 I C 0.853 177.039 176.117 0.115 0.000 0.990 121 I CA -0.436 60.927 61.300 0.105 0.000 1.283 121 I CB 1.673 39.771 38.000 0.163 0.000 1.411 121 I HN 0.512 nan 8.210 nan 0.000 0.515 122 A N 4.740 127.629 122.820 0.114 0.000 2.208 122 A HA 0.244 4.564 4.320 -0.001 0.000 0.209 122 A C 0.921 178.577 177.584 0.119 0.000 1.161 122 A CA 0.049 52.147 52.037 0.100 0.000 0.782 122 A CB -0.557 18.490 19.000 0.078 0.000 0.816 122 A HN 0.569 nan 8.150 nan 0.000 0.477 123 V N 2.137 122.147 119.914 0.161 0.000 2.673 123 V HA 0.079 4.199 4.120 -0.001 0.000 0.303 123 V C 0.495 176.672 176.094 0.139 0.000 1.046 123 V CA 0.138 62.533 62.300 0.158 0.000 1.126 123 V CB 0.348 32.315 31.823 0.240 0.000 0.934 123 V HN 0.723 nan 8.190 nan 0.000 0.487 124 E N 4.300 124.559 120.200 0.099 0.000 2.214 124 E HA 0.686 5.035 4.350 -0.001 0.000 0.274 124 E C -1.016 175.633 176.600 0.081 0.000 0.977 124 E CA -0.856 55.615 56.400 0.119 0.000 0.827 124 E CB 2.279 32.063 29.700 0.141 0.000 1.130 124 E HN 0.487 nan 8.360 nan 0.000 0.394 125 V N 1.420 121.421 119.914 0.145 0.000 2.525 125 V HA 0.549 4.669 4.120 -0.001 0.000 0.299 125 V C -1.253 175.009 176.094 0.279 0.000 1.034 125 V CA -0.145 62.228 62.300 0.122 0.000 0.863 125 V CB 1.101 32.889 31.823 -0.058 0.000 0.999 125 V HN 0.988 nan 8.190 nan 0.000 0.423 126 E N 3.332 123.732 120.200 0.334 0.000 2.458 126 E HA 0.398 4.748 4.350 -0.001 0.000 0.278 126 E C -1.221 175.308 176.600 -0.118 0.000 1.004 126 E CA -1.098 55.458 56.400 0.259 0.000 0.823 126 E CB 1.961 31.757 29.700 0.159 0.000 1.396 126 E HN 0.718 nan 8.360 nan 0.000 0.463 127 Q N 1.031 120.565 119.800 -0.443 0.000 2.352 127 Q HA 0.183 4.523 4.340 -0.001 0.000 0.260 127 Q C -0.458 175.258 176.000 -0.474 0.000 0.976 127 Q CA -0.502 54.783 55.803 -0.864 0.000 0.881 127 Q CB 0.788 29.206 28.738 -0.533 0.000 1.235 127 Q HN 0.503 nan 8.270 nan 0.000 0.419 128 L N 5.004 125.955 121.223 -0.454 0.000 2.477 128 L HA 0.039 4.379 4.340 -0.001 0.000 0.272 128 L C 0.575 177.230 176.870 -0.359 0.000 1.157 128 L CA 0.764 55.370 54.840 -0.391 0.000 0.889 128 L CB 0.399 42.225 42.059 -0.387 0.000 1.158 128 L HN 0.890 nan 8.230 nan 0.000 0.473 129 R N 2.444 122.690 120.500 -0.423 0.000 2.087 129 R HA 0.086 4.426 4.340 -0.001 0.000 0.216 129 R C -0.547 175.638 176.300 -0.191 0.000 1.114 129 R CA 0.717 56.632 56.100 -0.308 0.000 1.002 129 R CB 0.245 30.330 30.300 -0.358 0.000 0.903 129 R HN 0.851 nan 8.270 nan 0.000 0.445 130 H N -3.760 115.234 119.070 -0.127 0.000 3.112 130 H HA 0.310 4.866 4.556 -0.001 0.000 0.347 130 H C -1.929 173.407 175.328 0.013 0.000 1.188 130 H CA -1.237 54.781 56.048 -0.050 0.000 1.240 130 H CB 0.437 30.197 29.762 -0.003 0.000 1.920 130 H HN -0.042 nan 8.280 nan 0.000 0.535 131 Y N 2.749 123.041 120.300 -0.014 0.000 2.338 131 Y HA 0.577 5.127 4.550 -0.001 0.000 0.333 131 Y C -1.528 174.422 175.900 0.083 0.000 0.968 131 Y CA -1.488 56.604 58.100 -0.013 0.000 1.123 131 Y CB 1.125 39.487 38.460 -0.165 0.000 1.165 131 Y HN 0.776 nan 8.280 nan 0.000 0.452 132 I N 7.491 127.867 120.570 -0.322 0.000 2.330 132 I HA 0.162 4.332 4.170 -0.001 0.000 0.286 132 I C -0.673 175.140 176.117 -0.507 0.000 1.025 132 I CA -0.782 60.349 61.300 -0.281 0.000 1.197 132 I CB 0.783 38.748 38.000 -0.058 0.000 1.358 132 I HN 0.455 nan 8.210 nan 0.000 0.467 133 L N 4.981 125.906 121.223 -0.496 0.000 2.615 133 L HA -0.001 4.339 4.340 -0.001 0.000 0.284 133 L C 0.940 177.680 176.870 -0.218 0.000 1.237 133 L CA 0.765 55.377 54.840 -0.380 0.000 0.905 133 L CB -0.003 41.971 42.059 -0.140 0.000 1.149 133 L HN 0.682 nan 8.230 nan 0.000 0.499 134 A N 4.680 127.324 122.820 -0.292 0.000 2.272 134 A HA 0.375 4.695 4.320 -0.001 0.000 0.275 134 A C 0.347 177.931 177.584 -0.000 0.000 1.096 134 A CA -0.614 51.354 52.037 -0.116 0.000 0.822 134 A CB 0.228 19.003 19.000 -0.375 0.000 1.088 134 A HN 0.747 nan 8.150 nan 0.000 0.495 135 E N 0.481 120.741 120.200 0.100 0.000 2.459 135 E HA 0.016 4.366 4.350 -0.001 0.000 0.264 135 E C 0.255 176.813 176.600 -0.071 0.000 1.055 135 E CA 0.287 56.703 56.400 0.026 0.000 0.957 135 E CB 0.338 30.073 29.700 0.058 0.000 0.952 135 E HN 0.523 nan 8.360 nan 0.000 0.448 136 D N 1.142 121.549 120.400 0.011 0.000 2.182 136 D HA -0.209 4.431 4.640 -0.001 0.000 0.201 136 D C 1.728 178.035 176.300 0.012 0.000 0.986 136 D CA 1.326 55.333 54.000 0.012 0.000 0.847 136 D CB -0.254 40.572 40.800 0.044 0.000 0.942 136 D HN 0.669 nan 8.370 nan 0.000 0.467 137 Y N -0.559 119.710 120.300 -0.051 0.000 2.497 137 Y HA -0.015 4.534 4.550 -0.001 0.000 0.292 137 Y C 1.808 177.705 175.900 -0.005 0.000 1.137 137 Y CA 1.064 59.114 58.100 -0.084 0.000 1.285 137 Y CB -0.984 37.396 38.460 -0.134 0.000 0.991 137 Y HN 0.128 nan 8.280 nan 0.000 0.556 138 H N -0.453 118.399 119.070 -0.364 0.000 2.497 138 H HA 0.095 4.651 4.556 -0.001 0.000 0.282 138 H C 0.553 175.808 175.328 -0.123 0.000 1.003 138 H CA 0.018 55.949 56.048 -0.196 0.000 1.307 138 H CB 0.275 29.817 29.762 -0.367 0.000 1.437 138 H HN 0.205 nan 8.280 nan 0.000 0.544 139 Q N 1.474 121.257 119.800 -0.029 0.000 2.311 139 Q HA -0.027 4.312 4.340 -0.001 0.000 0.272 139 Q C -0.192 175.812 176.000 0.007 0.000 1.012 139 Q CA 0.415 56.192 55.803 -0.042 0.000 0.891 139 Q CB 0.416 29.130 28.738 -0.040 0.000 1.201 139 Q HN 0.471 nan 8.270 nan 0.000 0.391 140 D N 0.659 121.072 120.400 0.023 0.000 2.860 140 D HA -0.290 4.349 4.640 -0.001 0.000 0.229 140 D C 0.379 176.701 176.300 0.036 0.000 1.169 140 D CA 0.835 54.858 54.000 0.037 0.000 0.737 140 D CB -1.349 39.455 40.800 0.007 0.000 1.080 140 D HN 0.698 nan 8.370 nan 0.000 0.424 141 Y N 0.734 120.971 120.300 -0.106 0.000 2.030 141 Y HA -0.317 4.233 4.550 -0.001 0.000 0.272 141 Y C 1.898 177.672 175.900 -0.211 0.000 1.185 141 Y CA 1.823 59.769 58.100 -0.257 0.000 1.120 141 Y CB -0.314 37.756 38.460 -0.650 0.000 0.955 141 Y HN 0.238 nan 8.280 nan 0.000 0.495 142 L N 0.165 121.487 121.223 0.165 0.000 2.353 142 L HA -0.143 4.197 4.340 -0.001 0.000 0.220 142 L C 2.343 179.214 176.870 0.002 0.000 1.133 142 L CA 1.428 56.335 54.840 0.111 0.000 0.798 142 L CB -0.910 41.270 42.059 0.201 0.000 0.922 142 L HN 0.171 nan 8.230 nan 0.000 0.445 143 R N -0.405 120.085 120.500 -0.017 0.000 2.066 143 R HA -0.021 4.319 4.340 -0.001 0.000 0.224 143 R C 2.168 178.420 176.300 -0.080 0.000 1.122 143 R CA 1.203 57.285 56.100 -0.031 0.000 0.974 143 R CB -0.026 30.264 30.300 -0.016 0.000 0.871 143 R HN 0.222 nan 8.270 nan 0.000 0.435 144 K N -0.009 120.311 120.400 -0.132 0.000 2.148 144 K HA 0.022 4.342 4.320 -0.001 0.000 0.204 144 K C -0.113 176.350 176.600 -0.229 0.000 1.050 144 K CA 0.970 57.154 56.287 -0.171 0.000 0.942 144 K CB 0.112 32.492 32.500 -0.199 0.000 0.724 144 K HN 0.118 nan 8.250 nan 0.000 0.446 145 N N 1.613 120.114 118.700 -0.332 0.000 2.904 145 N HA 0.249 4.988 4.740 -0.001 0.000 0.257 145 N C -2.825 172.581 175.510 -0.173 0.000 1.363 145 N CA -1.219 51.632 53.050 -0.332 0.000 0.856 145 N CB 1.286 39.379 38.487 -0.657 0.000 1.166 145 N HN -0.055 nan 8.380 nan 0.000 0.499 146 P HA 0.106 nan 4.420 nan 0.000 0.271 146 P C 0.300 177.597 177.300 -0.005 0.000 1.244 146 P CA 0.167 63.251 63.100 -0.026 0.000 0.793 146 P CB 0.563 32.251 31.700 -0.020 0.000 0.984 147 S N -2.079 113.641 115.700 0.032 0.000 3.586 147 S HA -0.125 4.344 4.470 -0.001 0.000 0.309 147 S C 0.705 175.363 174.600 0.097 0.000 1.195 147 S CA 0.852 59.084 58.200 0.054 0.000 0.895 147 S CB -2.133 61.089 63.200 0.036 0.000 0.983 147 S HN 0.916 nan 8.310 nan 0.000 0.563 148 G N -0.496 108.381 108.800 0.130 0.000 2.462 148 G HA2 0.539 4.498 3.960 -0.001 0.000 0.319 148 G HA3 0.539 4.498 3.960 -0.001 0.000 0.319 148 G C -0.513 174.593 174.900 0.343 0.000 1.171 148 G CA -0.777 44.481 45.100 0.262 0.000 0.920 148 G HN 0.344 nan 8.290 nan 0.000 0.499 149 Y N -0.364 120.173 120.300 0.394 0.000 2.721 149 Y HA 0.286 4.836 4.550 -0.001 0.000 0.329 149 Y C 0.177 176.307 175.900 0.383 0.000 1.211 149 Y CA -0.242 58.086 58.100 0.380 0.000 1.512 149 Y CB 0.366 39.097 38.460 0.453 0.000 1.249 149 Y HN 0.448 nan 8.280 nan 0.000 0.549 150 C N 8.281 127.239 119.300 -0.569 0.000 2.982 150 C HA 0.187 4.647 4.460 -0.001 0.000 0.372 150 C C 0.820 175.555 174.990 -0.426 0.000 1.061 150 C CA -0.675 58.122 59.018 -0.369 0.000 1.309 150 C CB -1.132 26.579 27.740 -0.048 0.000 1.766 150 C HN 1.114 nan 8.230 nan 0.000 0.504 151 H N 4.979 123.707 119.070 -0.570 0.000 2.293 151 H HA 0.073 4.628 4.556 -0.001 0.000 0.300 151 H C 1.090 176.322 175.328 -0.159 0.000 1.082 151 H CA 2.297 58.167 56.048 -0.296 0.000 1.308 151 H CB 0.016 29.688 29.762 -0.150 0.000 1.375 151 H HN 0.799 nan 8.280 nan 0.000 0.495 152 I N -0.751 119.647 120.570 -0.287 0.000 3.004 152 I HA 0.125 4.295 4.170 -0.001 0.000 0.287 152 I C -0.215 175.790 176.117 -0.186 0.000 1.144 152 I CA -0.366 60.742 61.300 -0.321 0.000 1.353 152 I CB 0.654 38.503 38.000 -0.251 0.000 1.417 152 I HN 0.111 nan 8.210 nan 0.000 0.602 153 D N 3.862 124.171 120.400 -0.152 0.000 2.456 153 D HA 0.172 4.812 4.640 -0.001 0.000 0.219 153 D C 1.107 177.423 176.300 0.027 0.000 1.126 153 D CA -0.591 53.375 54.000 -0.057 0.000 0.890 153 D CB 1.279 42.050 40.800 -0.047 0.000 1.025 153 D HN 0.520 nan 8.370 nan 0.000 0.511 154 V N 1.914 121.867 119.914 0.066 0.000 2.982 154 V HA -0.164 3.956 4.120 -0.001 0.000 0.265 154 V C 1.790 177.962 176.094 0.131 0.000 1.122 154 V CA 1.577 63.973 62.300 0.160 0.000 1.143 154 V CB -1.130 30.759 31.823 0.110 0.000 0.726 154 V HN 0.416 nan 8.190 nan 0.000 0.507 155 T N 0.804 115.409 114.554 0.085 0.000 2.821 155 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 155 T C 1.499 176.257 174.700 0.097 0.000 1.046 155 T CA 1.740 63.880 62.100 0.068 0.000 1.139 155 T CB -0.480 68.418 68.868 0.049 0.000 0.871 155 T HN 0.633 nan 8.240 nan 0.000 0.454 156 D N 1.617 122.101 120.400 0.141 0.000 2.311 156 D HA -0.049 4.590 4.640 -0.001 0.000 0.212 156 D C 2.111 178.546 176.300 0.225 0.000 0.972 156 D CA 0.798 54.909 54.000 0.184 0.000 0.887 156 D CB -0.272 40.641 40.800 0.189 0.000 0.915 156 D HN 0.435 nan 8.370 nan 0.000 0.497 157 A N 1.000 123.890 122.820 0.115 0.000 2.019 157 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 157 A C 1.570 179.101 177.584 -0.088 0.000 1.164 157 A CA 1.200 53.070 52.037 -0.278 0.000 0.644 157 A CB -0.015 18.630 19.000 -0.592 0.000 0.805 157 A HN 0.049 nan 8.150 nan 0.000 0.449 158 D N -0.163 120.260 120.400 0.039 0.000 2.328 158 D HA 0.086 4.726 4.640 -0.001 0.000 0.221 158 D C 0.021 176.491 176.300 0.283 0.000 1.072 158 D CA 0.257 54.338 54.000 0.135 0.000 0.850 158 D CB 0.219 41.068 40.800 0.081 0.000 0.922 158 D HN 0.451 nan 8.370 nan 0.000 0.516 159 K N 1.736 122.264 120.400 0.214 0.000 2.174 159 K HA 0.318 4.638 4.320 -0.001 0.000 0.275 159 K C -2.516 174.121 176.600 0.062 0.000 1.015 159 K CA -1.662 54.713 56.287 0.147 0.000 0.933 159 K CB 0.875 33.437 32.500 0.103 0.000 1.025 159 K HN -0.169 nan 8.250 nan 0.000 0.463 160 P HA -0.012 nan 4.420 nan 0.000 0.269 160 P C -1.117 176.122 177.300 -0.101 0.000 1.209 160 P CA -0.392 62.441 63.100 -0.446 0.000 0.776 160 P CB 0.425 31.701 31.700 -0.705 0.000 0.876 161 L N 4.347 125.573 121.223 0.005 0.000 2.295 161 L HA 0.408 4.747 4.340 -0.001 0.000 0.281 161 L C -1.136 175.751 176.870 0.029 0.000 1.018 161 L CA -0.204 54.587 54.840 -0.081 0.000 0.841 161 L CB 0.181 42.024 42.059 -0.360 0.000 1.218 161 L HN 0.141 nan 8.230 nan 0.000 0.424 162 I N 4.055 124.636 120.570 0.019 0.000 2.307 162 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 162 I C -0.172 175.982 176.117 0.062 0.000 1.021 162 I CA -0.363 61.007 61.300 0.118 0.000 1.224 162 I CB 0.946 38.973 38.000 0.045 0.000 1.376 162 I HN 0.568 nan 8.210 nan 0.000 0.470 163 D N 5.452 125.886 120.400 0.057 0.000 2.339 163 D HA 0.357 4.996 4.640 -0.001 0.000 0.241 163 D C 1.080 177.406 176.300 0.044 0.000 1.183 163 D CA -0.186 53.805 54.000 -0.015 0.000 0.859 163 D CB 1.675 42.410 40.800 -0.109 0.000 1.067 163 D HN 0.624 nan 8.370 nan 0.000 0.484 164 A N 4.120 126.969 122.820 0.049 0.000 2.024 164 A HA -0.110 4.210 4.320 -0.001 0.000 0.220 164 A C 2.106 179.690 177.584 0.001 0.000 1.164 164 A CA 1.773 53.859 52.037 0.082 0.000 0.643 164 A CB -0.548 18.468 19.000 0.027 0.000 0.806 164 A HN 0.662 nan 8.150 nan 0.000 0.451 165 A N 0.153 122.934 122.820 -0.065 0.000 2.076 165 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 165 A C 1.781 179.246 177.584 -0.199 0.000 1.160 165 A CA 1.598 53.573 52.037 -0.104 0.000 0.653 165 A CB -0.534 18.409 19.000 -0.095 0.000 0.801 165 A HN 0.586 nan 8.150 nan 0.000 0.455 166 N N -1.438 117.043 118.700 -0.366 0.000 2.457 166 N HA -0.019 4.720 4.740 -0.001 0.000 0.180 166 N C -0.491 174.485 175.510 -0.889 0.000 1.050 166 N CA 0.783 53.416 53.050 -0.694 0.000 0.906 166 N CB -0.043 37.828 38.487 -1.028 0.000 0.968 166 N HN 0.675 nan 8.380 nan 0.000 0.445 167 Y N 0.828 121.110 120.300 -0.029 0.000 2.557 167 Y HA 0.281 4.831 4.550 -0.001 0.000 0.352 167 Y C 0.339 176.221 175.900 -0.031 0.000 0.918 167 Y CA -0.760 57.327 58.100 -0.021 0.000 1.232 167 Y CB 0.044 38.495 38.460 -0.016 0.000 1.235 167 Y HN -0.122 nan 8.280 nan 0.000 0.596 168 E N 2.303 122.516 120.200 0.021 0.000 2.415 168 E HA -0.014 4.335 4.350 -0.001 0.000 0.262 168 E C -0.175 176.444 176.600 0.032 0.000 1.038 168 E CA -0.302 56.107 56.400 0.014 0.000 0.921 168 E CB 0.754 30.446 29.700 -0.013 0.000 0.950 168 E HN 0.295 nan 8.360 nan 0.000 0.438 169 K N 4.822 125.234 120.400 0.021 0.000 2.258 169 K HA 0.246 4.566 4.320 -0.001 0.000 0.284 169 K C -2.291 174.322 176.600 0.021 0.000 1.051 169 K CA -1.699 54.599 56.287 0.019 0.000 0.923 169 K CB 0.719 33.223 32.500 0.007 0.000 1.046 169 K HN 0.284 nan 8.250 nan 0.000 0.474 170 P HA -0.031 nan 4.420 nan 0.000 0.272 170 P C -0.751 176.568 177.300 0.033 0.000 1.240 170 P CA -0.441 62.677 63.100 0.030 0.000 0.791 170 P CB 0.569 32.292 31.700 0.040 0.000 0.978 171 S N 0.197 115.915 115.700 0.031 0.000 2.569 171 S HA -0.062 4.408 4.470 -0.001 0.000 0.274 171 S C 1.276 175.908 174.600 0.054 0.000 1.353 171 S CA -0.118 58.102 58.200 0.034 0.000 1.023 171 S CB 0.387 63.604 63.200 0.028 0.000 0.876 171 S HN 0.423 nan 8.310 nan 0.000 0.540 172 Q N 1.166 121.002 119.800 0.061 0.000 2.124 172 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 172 Q C 2.138 178.209 176.000 0.117 0.000 0.977 172 Q CA 2.186 58.050 55.803 0.102 0.000 0.850 172 Q CB -0.277 28.520 28.738 0.097 0.000 0.901 172 Q HN 0.907 nan 8.270 nan 0.000 0.429 173 E N -0.838 119.402 120.200 0.066 0.000 2.150 173 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 173 E C 1.973 178.595 176.600 0.036 0.000 0.985 173 E CA 1.105 57.528 56.400 0.037 0.000 0.814 173 E CB -0.529 29.181 29.700 0.017 0.000 0.752 173 E HN 0.258 nan 8.360 nan 0.000 0.466 174 V N 1.732 121.674 119.914 0.047 0.000 2.427 174 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 174 V C 2.517 178.652 176.094 0.068 0.000 1.051 174 V CA 1.160 63.486 62.300 0.044 0.000 1.048 174 V CB -0.459 31.388 31.823 0.039 0.000 0.666 174 V HN 0.178 nan 8.190 nan 0.000 0.456 175 L N -0.511 120.778 121.223 0.110 0.000 2.093 175 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 175 L C 2.559 179.563 176.870 0.223 0.000 1.085 175 L CA 1.586 56.529 54.840 0.171 0.000 0.755 175 L CB -0.540 41.641 42.059 0.202 0.000 0.904 175 L HN 0.267 nan 8.230 nan 0.000 0.435 176 K N 0.114 120.602 120.400 0.147 0.000 2.063 176 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 176 K C 2.053 178.582 176.600 -0.118 0.000 1.048 176 K CA 1.482 57.658 56.287 -0.185 0.000 0.928 176 K CB -0.041 32.308 32.500 -0.252 0.000 0.713 176 K HN 0.302 nan 8.250 nan 0.000 0.442 177 A N -0.311 122.490 122.820 -0.032 0.000 1.975 177 A HA -0.011 4.309 4.320 -0.001 0.000 0.215 177 A C 1.981 179.571 177.584 0.011 0.000 1.170 177 A CA 1.285 53.310 52.037 -0.020 0.000 0.656 177 A CB -0.054 18.942 19.000 -0.008 0.000 0.821 177 A HN 0.212 nan 8.150 nan 0.000 0.449 178 S N -0.543 115.182 115.700 0.042 0.000 2.458 178 S HA 0.254 4.724 4.470 -0.001 0.000 0.223 178 S C 0.681 175.324 174.600 0.071 0.000 1.019 178 S CA 0.064 58.296 58.200 0.055 0.000 0.937 178 S CB -0.208 63.029 63.200 0.062 0.000 0.788 178 S HN 0.426 nan 8.310 nan 0.000 0.511 179 L N 1.785 123.070 121.223 0.103 0.000 2.416 179 L HA 0.402 4.742 4.340 -0.001 0.000 0.262 179 L C 0.646 177.575 176.870 0.098 0.000 1.093 179 L CA -0.776 54.137 54.840 0.121 0.000 0.801 179 L CB 0.800 42.975 42.059 0.193 0.000 1.191 179 L HN 0.121 nan 8.230 nan 0.000 0.459 180 S N -0.833 114.921 115.700 0.091 0.000 2.592 180 S HA 0.062 4.531 4.470 -0.001 0.000 0.271 180 S C 0.839 175.497 174.600 0.097 0.000 1.326 180 S CA -0.577 57.666 58.200 0.070 0.000 1.024 180 S CB 1.377 64.612 63.200 0.058 0.000 0.921 180 S HN 0.737 nan 8.310 nan 0.000 0.527 181 E N 0.933 121.174 120.200 0.069 0.000 2.114 181 E HA -0.289 4.061 4.350 -0.001 0.000 0.199 181 E C 1.757 178.435 176.600 0.129 0.000 1.008 181 E CA 1.949 58.398 56.400 0.082 0.000 0.810 181 E CB -0.142 29.585 29.700 0.045 0.000 0.739 181 E HN 0.928 nan 8.360 nan 0.000 0.456 182 E N -0.271 119.988 120.200 0.098 0.000 2.015 182 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 182 E C 2.179 178.843 176.600 0.106 0.000 0.991 182 E CA 1.332 57.789 56.400 0.095 0.000 0.802 182 E CB 0.002 29.744 29.700 0.071 0.000 0.759 182 E HN 0.044 nan 8.360 nan 0.000 0.447 183 S N -0.243 115.519 115.700 0.103 0.000 2.387 183 S HA -0.211 4.259 4.470 -0.001 0.000 0.230 183 S C 1.605 176.261 174.600 0.093 0.000 1.035 183 S CA 1.385 59.641 58.200 0.093 0.000 1.014 183 S CB -0.471 62.784 63.200 0.092 0.000 0.836 183 S HN 0.416 nan 8.310 nan 0.000 0.466 184 Y N 2.200 122.520 120.300 0.034 0.000 2.163 184 Y HA -0.063 4.487 4.550 -0.001 0.000 0.288 184 Y C 2.484 178.401 175.900 0.028 0.000 1.136 184 Y CA 1.376 59.493 58.100 0.028 0.000 1.147 184 Y CB -0.126 38.348 38.460 0.023 0.000 0.987 184 Y HN 0.041 nan 8.280 nan 0.000 0.509 185 R N -0.526 120.088 120.500 0.189 0.000 2.080 185 R HA -0.170 4.169 4.340 -0.001 0.000 0.236 185 R C 2.168 178.471 176.300 0.006 0.000 1.137 185 R CA 1.816 57.978 56.100 0.104 0.000 0.943 185 R CB -0.965 29.403 30.300 0.113 0.000 0.846 185 R HN 0.294 nan 8.270 nan 0.000 0.431 186 V N 0.161 120.096 119.914 0.034 0.000 2.261 186 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 186 V C 2.379 178.510 176.094 0.062 0.000 1.047 186 V CA 2.201 64.538 62.300 0.061 0.000 1.015 186 V CB -0.625 31.254 31.823 0.093 0.000 0.642 186 V HN 0.390 nan 8.190 nan 0.000 0.446 187 T N -1.049 113.499 114.554 -0.009 0.000 2.777 187 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 187 T C 1.821 176.443 174.700 -0.130 0.000 1.040 187 T CA 1.313 63.381 62.100 -0.053 0.000 1.141 187 T CB -0.120 68.701 68.868 -0.079 0.000 0.868 187 T HN 0.418 nan 8.240 nan 0.000 0.444 188 Q N 0.005 119.629 119.800 -0.292 0.000 2.378 188 Q HA 0.198 4.538 4.340 -0.001 0.000 0.216 188 Q C 1.117 176.988 176.000 -0.215 0.000 0.892 188 Q CA 0.529 56.122 55.803 -0.351 0.000 0.931 188 Q CB 0.549 28.810 28.738 -0.796 0.000 1.086 188 Q HN 0.590 nan 8.270 nan 0.000 0.528 189 E N -0.145 119.958 120.200 -0.163 0.000 2.630 189 E HA 0.349 4.699 4.350 -0.001 0.000 0.218 189 E C -0.027 176.488 176.600 -0.142 0.000 0.977 189 E CA 0.179 56.519 56.400 -0.099 0.000 1.038 189 E CB 0.940 30.622 29.700 -0.029 0.000 1.051 189 E HN 0.189 nan 8.360 nan 0.000 0.487 190 A N 0.771 123.457 122.820 -0.223 0.000 2.872 190 A HA -0.202 4.117 4.320 -0.001 0.000 0.273 190 A C 0.759 178.093 177.584 -0.415 0.000 1.442 190 A CA 0.701 52.392 52.037 -0.578 0.000 0.801 190 A CB -2.196 16.453 19.000 -0.584 0.000 1.031 190 A HN 0.398 nan 8.150 nan 0.000 0.582 191 A N -0.697 122.032 122.820 -0.151 0.000 2.267 191 A HA 0.749 5.069 4.320 -0.001 0.000 0.271 191 A C 0.615 178.196 177.584 -0.005 0.000 1.131 191 A CA 0.749 52.752 52.037 -0.057 0.000 0.818 191 A CB 0.274 19.279 19.000 0.009 0.000 1.118 191 A HN 1.250 nan 8.150 nan 0.000 0.501 192 T N 1.089 115.658 114.554 0.025 0.000 2.879 192 T HA 0.439 4.789 4.350 -0.001 0.000 0.290 192 T C -0.293 174.488 174.700 0.134 0.000 0.993 192 T CA -0.505 61.627 62.100 0.052 0.000 0.975 192 T CB 1.189 70.047 68.868 -0.017 0.000 0.981 192 T HN 0.777 nan 8.240 nan 0.000 0.439 193 E N 2.224 122.539 120.200 0.192 0.000 2.392 193 E HA 0.555 4.904 4.350 -0.001 0.000 0.256 193 E C 0.068 176.876 176.600 0.347 0.000 1.145 193 E CA -0.977 55.560 56.400 0.230 0.000 0.929 193 E CB 0.664 30.491 29.700 0.212 0.000 0.998 193 E HN 0.627 nan 8.360 nan 0.000 0.442 194 A N 2.835 125.774 122.820 0.198 0.000 2.498 194 A HA 0.154 4.473 4.320 -0.001 0.000 0.239 194 A C -1.548 176.007 177.584 -0.049 0.000 1.068 194 A CA -1.056 51.057 52.037 0.126 0.000 0.766 194 A CB -0.172 18.866 19.000 0.063 0.000 1.003 194 A HN 0.620 nan 8.150 nan 0.000 0.497 195 P HA -0.198 nan 4.420 nan 0.000 0.219 195 P C 0.435 177.026 177.300 -1.182 0.000 1.161 195 P CA 2.069 64.517 63.100 -1.086 0.000 0.909 195 P CB -0.038 31.319 31.700 -0.571 0.000 0.793 196 F N -3.800 115.917 119.950 -0.389 0.000 2.817 196 F HA 0.142 4.669 4.527 -0.000 0.000 0.333 196 F C 1.691 177.383 175.800 -0.181 0.000 1.085 196 F CA 0.410 58.237 58.000 -0.289 0.000 1.170 196 F CB -1.064 37.803 39.000 -0.221 0.000 1.066 196 F HN -0.160 nan 8.300 nan 0.000 0.564 197 T N -1.993 112.561 114.554 0.000 0.000 3.148 197 T HA 0.049 4.399 4.350 -0.001 0.000 0.253 197 T C 0.450 175.124 174.700 -0.043 0.000 1.134 197 T CA -0.216 61.880 62.100 -0.007 0.000 1.051 197 T CB -1.329 67.542 68.868 0.004 0.000 0.959 197 T HN 0.230 nan 8.240 nan 0.000 0.525 198 N N 0.888 119.540 118.700 -0.080 0.000 2.525 198 N HA 0.510 5.250 4.740 -0.001 0.000 0.271 198 N C 1.402 176.835 175.510 -0.128 0.000 1.194 198 N CA -0.043 52.957 53.050 -0.083 0.000 0.964 198 N CB 0.969 39.433 38.487 -0.039 0.000 1.126 198 N HN 0.014 nan 8.380 nan 0.000 0.452 199 A N 1.662 124.349 122.820 -0.222 0.000 1.958 199 A HA -0.223 4.097 4.320 -0.001 0.000 0.221 199 A C 1.069 178.465 177.584 -0.314 0.000 1.178 199 A CA 1.221 53.044 52.037 -0.356 0.000 0.642 199 A CB -1.108 17.519 19.000 -0.623 0.000 0.816 199 A HN 0.856 nan 8.150 nan 0.000 0.453 200 Y N -1.810 118.473 120.300 -0.028 0.000 2.507 200 Y HA 0.092 4.641 4.550 -0.001 0.000 0.254 200 Y C 1.752 177.526 175.900 -0.210 0.000 1.171 200 Y CA -0.141 57.908 58.100 -0.086 0.000 1.238 200 Y CB 0.155 38.643 38.460 0.048 0.000 1.148 200 Y HN 0.398 nan 8.280 nan 0.000 0.525 201 D N 0.768 121.132 120.400 -0.060 0.000 2.116 201 D HA -0.195 4.444 4.640 -0.001 0.000 0.193 201 D C 1.634 177.860 176.300 -0.124 0.000 0.998 201 D CA 1.711 55.631 54.000 -0.134 0.000 0.836 201 D CB 0.255 40.969 40.800 -0.143 0.000 0.951 201 D HN 0.119 nan 8.370 nan 0.000 0.449 202 Q N -0.466 119.316 119.800 -0.030 0.000 2.220 202 Q HA 0.164 4.504 4.340 -0.001 0.000 0.205 202 Q C -0.269 175.782 176.000 0.084 0.000 0.865 202 Q CA 0.090 55.979 55.803 0.144 0.000 0.960 202 Q CB 0.720 29.547 28.738 0.148 0.000 1.097 202 Q HN 0.183 nan 8.270 nan 0.000 0.493 203 T N 0.900 115.322 114.554 -0.219 0.000 2.851 203 T HA 0.287 4.637 4.350 -0.001 0.000 0.298 203 T C 0.006 174.314 174.700 -0.653 0.000 0.977 203 T CA 0.196 62.142 62.100 -0.256 0.000 1.126 203 T CB 0.105 68.860 68.868 -0.189 0.000 0.916 203 T HN 0.040 nan 8.240 nan 0.000 0.529 204 F N 0.887 120.788 119.950 -0.082 0.000 2.739 204 F HA 0.327 4.854 4.527 -0.001 0.000 0.366 204 F C 0.577 176.377 175.800 -0.001 0.000 1.279 204 F CA -0.782 57.199 58.000 -0.032 0.000 1.151 204 F CB 0.481 39.471 39.000 -0.018 0.000 1.132 204 F HN 0.383 nan 8.300 nan 0.000 0.511 205 E N 0.976 121.185 120.200 0.014 0.000 2.319 205 E HA 0.238 4.588 4.350 -0.001 0.000 0.268 205 E C 0.007 176.773 176.600 0.277 0.000 1.050 205 E CA -0.308 56.161 56.400 0.114 0.000 0.878 205 E CB 0.629 30.377 29.700 0.079 0.000 1.066 205 E HN 0.226 nan 8.360 nan 0.000 0.406 206 E N 0.599 120.957 120.200 0.263 0.000 2.398 206 E HA 0.386 4.736 4.350 -0.001 0.000 0.263 206 E C 0.321 177.076 176.600 0.258 0.000 1.046 206 E CA 0.344 56.888 56.400 0.240 0.000 0.908 206 E CB 0.677 30.459 29.700 0.136 0.000 0.963 206 E HN 0.646 nan 8.360 nan 0.000 0.431 207 G N 1.520 110.421 108.800 0.168 0.000 2.260 207 G HA2 0.098 4.057 3.960 -0.001 0.000 0.250 207 G HA3 0.098 4.057 3.960 -0.001 0.000 0.250 207 G C -1.160 173.742 174.900 0.004 0.000 1.340 207 G CA -0.411 44.654 45.100 -0.059 0.000 1.056 207 G HN 0.620 nan 8.290 nan 0.000 0.471 208 I N -3.036 117.347 120.570 -0.312 0.000 3.042 208 I HA 0.845 5.015 4.170 -0.001 0.000 0.310 208 I C -1.489 174.388 176.117 -0.399 0.000 1.117 208 I CA -1.539 59.666 61.300 -0.157 0.000 1.003 208 I CB 2.381 40.262 38.000 -0.198 0.000 1.228 208 I HN 0.476 nan 8.210 nan 0.000 0.443 209 Y N 2.455 122.680 120.300 -0.126 0.000 2.328 209 Y HA 0.672 5.221 4.550 -0.001 0.000 0.336 209 Y C -0.123 175.634 175.900 -0.238 0.000 0.960 209 Y CA -0.755 57.271 58.100 -0.124 0.000 1.134 209 Y CB 2.032 40.478 38.460 -0.022 0.000 1.166 209 Y HN 0.296 nan 8.280 nan 0.000 0.464 210 V N 2.978 122.798 119.914 -0.156 0.000 2.769 210 V HA 0.198 4.318 4.120 -0.001 0.000 0.312 210 V C -0.385 175.637 176.094 -0.121 0.000 1.058 210 V CA -0.987 61.173 62.300 -0.234 0.000 0.952 210 V CB 1.972 33.593 31.823 -0.337 0.000 1.019 210 V HN 0.689 nan 8.190 nan 0.000 0.445 211 D N 2.780 123.075 120.400 -0.175 0.000 2.382 211 D HA -0.005 4.634 4.640 -0.001 0.000 0.259 211 D C 0.967 177.236 176.300 -0.052 0.000 1.224 211 D CA 0.306 54.230 54.000 -0.126 0.000 0.894 211 D CB 0.895 41.581 40.800 -0.191 0.000 1.127 211 D HN 0.555 nan 8.370 nan 0.000 0.487 212 I N 3.255 123.824 120.570 -0.001 0.000 2.756 212 I HA -0.237 3.932 4.170 -0.001 0.000 0.262 212 I C 1.773 177.910 176.117 0.033 0.000 1.225 212 I CA 1.348 62.672 61.300 0.039 0.000 1.472 212 I CB 0.162 38.207 38.000 0.076 0.000 1.094 212 I HN 0.525 nan 8.210 nan 0.000 0.454 213 T N -4.042 110.514 114.554 0.004 0.000 3.051 213 T HA 0.006 4.356 4.350 -0.001 0.000 0.255 213 T C 1.464 176.178 174.700 0.024 0.000 1.085 213 T CA 0.973 63.080 62.100 0.011 0.000 1.109 213 T CB -0.175 68.680 68.868 -0.021 0.000 0.921 213 T HN 0.451 nan 8.240 nan 0.000 0.488 214 T N -3.669 110.897 114.554 0.019 0.000 2.993 214 T HA 0.514 4.864 4.350 -0.001 0.000 0.260 214 T C 1.843 176.629 174.700 0.144 0.000 0.939 214 T CA 0.761 62.903 62.100 0.070 0.000 0.886 214 T CB 0.062 68.962 68.868 0.054 0.000 1.209 214 T HN 0.951 nan 8.240 nan 0.000 0.518 215 G N 1.740 110.576 108.800 0.061 0.000 2.175 215 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 215 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 215 G C -0.145 174.612 174.900 -0.239 0.000 0.982 215 G CA 0.233 45.394 45.100 0.102 0.000 0.641 215 G HN 0.923 nan 8.290 nan 0.000 0.527 216 E N 1.794 121.714 120.200 -0.467 0.000 2.351 216 E HA 0.347 4.697 4.350 -0.001 0.000 0.266 216 E C -2.092 174.121 176.600 -0.644 0.000 1.031 216 E CA -1.611 54.218 56.400 -0.951 0.000 0.911 216 E CB 0.539 29.955 29.700 -0.473 0.000 0.986 216 E HN 0.173 nan 8.360 nan 0.000 0.446 217 P HA -0.075 nan 4.420 nan 0.000 0.262 217 P C -0.285 176.706 177.300 -0.516 0.000 1.182 217 P CA 0.542 63.340 63.100 -0.503 0.000 0.761 217 P CB 0.622 32.089 31.700 -0.389 0.000 0.795 218 L N 1.581 122.482 121.223 -0.536 0.000 2.638 218 L HA 0.325 4.665 4.340 -0.001 0.000 0.195 218 L C 0.195 176.402 176.870 -1.105 0.000 1.065 218 L CA 0.409 54.796 54.840 -0.755 0.000 0.859 218 L CB 0.113 41.791 42.059 -0.635 0.000 1.269 218 L HN 0.253 nan 8.230 nan 0.000 0.484 219 F N -1.280 118.356 119.950 -0.523 0.000 2.576 219 F HA 0.504 5.030 4.527 -0.001 0.000 0.313 219 F C -0.439 175.207 175.800 -0.257 0.000 1.078 219 F CA -0.838 56.807 58.000 -0.591 0.000 0.921 219 F CB 1.722 39.988 39.000 -1.223 0.000 1.232 219 F HN -0.323 nan 8.300 nan 0.000 0.459 220 F N 0.738 120.795 119.950 0.179 0.000 2.379 220 F HA 0.509 5.035 4.527 -0.001 0.000 0.332 220 F C 1.234 177.268 175.800 0.389 0.000 1.096 220 F CA -0.921 57.208 58.000 0.216 0.000 1.105 220 F CB 1.275 40.367 39.000 0.153 0.000 1.189 220 F HN 0.610 nan 8.300 nan 0.000 0.515 221 A N 2.610 125.799 122.820 0.615 0.000 2.019 221 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 221 A C 2.080 179.911 177.584 0.412 0.000 1.164 221 A CA 1.611 53.981 52.037 0.555 0.000 0.644 221 A CB -0.821 18.458 19.000 0.464 0.000 0.805 221 A HN 0.819 nan 8.150 nan 0.000 0.449 222 K N -0.811 119.804 120.400 0.357 0.000 2.280 222 K HA -0.117 4.202 4.320 -0.001 0.000 0.202 222 K C 0.123 176.912 176.600 0.316 0.000 1.047 222 K CA 1.544 57.994 56.287 0.271 0.000 0.942 222 K CB -0.163 32.438 32.500 0.169 0.000 0.739 222 K HN 0.283 nan 8.250 nan 0.000 0.457 223 D N 1.099 121.751 120.400 0.420 0.000 2.349 223 D HA 0.029 4.669 4.640 -0.001 0.000 0.214 223 D C -0.254 176.324 176.300 0.463 0.000 1.063 223 D CA 0.204 54.467 54.000 0.439 0.000 0.847 223 D CB 0.458 41.537 40.800 0.465 0.000 0.933 223 D HN 0.255 nan 8.370 nan 0.000 0.513 224 K N 0.971 121.558 120.400 0.313 0.000 2.174 224 K HA 0.340 4.659 4.320 -0.001 0.000 0.275 224 K C -0.624 176.071 176.600 0.158 0.000 1.015 224 K CA -0.395 55.784 56.287 -0.180 0.000 0.933 224 K CB 0.721 32.928 32.500 -0.488 0.000 1.025 224 K HN -0.164 nan 8.250 nan 0.000 0.463 225 F N 0.331 120.277 119.950 -0.006 0.000 2.650 225 F HA 0.656 5.183 4.527 -0.001 0.000 0.320 225 F C -0.948 174.999 175.800 0.246 0.000 1.091 225 F CA -1.519 56.578 58.000 0.162 0.000 0.962 225 F CB 0.655 39.694 39.000 0.065 0.000 1.363 225 F HN 0.432 nan 8.300 nan 0.000 0.482 226 A N 1.616 124.645 122.820 0.348 0.000 2.454 226 A HA 0.544 4.864 4.320 -0.001 0.000 0.260 226 A C -0.032 177.687 177.584 0.224 0.000 1.106 226 A CA 0.329 52.466 52.037 0.168 0.000 0.780 226 A CB -0.225 18.752 19.000 -0.037 0.000 1.044 226 A HN 0.999 nan 8.150 nan 0.000 0.498 227 S N 0.982 116.746 115.700 0.106 0.000 2.564 227 S HA 0.651 5.121 4.470 -0.001 0.000 0.274 227 S C 0.615 175.252 174.600 0.061 0.000 1.124 227 S CA 0.121 58.369 58.200 0.081 0.000 0.869 227 S CB 1.513 64.683 63.200 -0.051 0.000 1.105 227 S HN 1.300 nan 8.310 nan 0.000 0.472 228 G N 0.401 109.246 108.800 0.076 0.000 3.159 228 G HA2 0.048 4.008 3.960 -0.001 0.000 0.232 228 G HA3 0.048 4.008 3.960 -0.001 0.000 0.232 228 G C 1.540 176.498 174.900 0.097 0.000 1.116 228 G CA 0.541 45.716 45.100 0.124 0.000 0.767 228 G HN 1.092 nan 8.290 nan 0.000 0.547 229 C N -1.159 118.133 119.300 -0.014 0.000 2.411 229 C HA 0.336 4.795 4.460 -0.001 0.000 0.279 229 C C 2.461 177.121 174.990 -0.549 0.000 1.288 229 C CA 0.890 59.859 59.018 -0.081 0.000 1.764 229 C CB -0.778 26.996 27.740 0.058 0.000 1.974 229 C HN 1.074 nan 8.230 nan 0.000 0.498 230 G N -2.059 106.256 108.800 -0.808 0.000 2.391 230 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.204 230 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.204 230 G C -0.094 174.147 174.900 -1.099 0.000 1.012 230 G CA 0.080 44.115 45.100 -1.774 0.000 0.651 230 G HN 0.552 nan 8.290 nan 0.000 0.494 231 W N 2.275 123.344 121.300 -0.384 0.000 2.578 231 W HA 0.528 5.188 4.660 -0.000 0.000 0.346 231 W C -2.029 174.319 176.519 -0.285 0.000 1.075 231 W CA -2.066 55.123 57.345 -0.260 0.000 1.233 231 W CB 0.850 30.211 29.460 -0.164 0.000 1.358 231 W HN -0.025 nan 8.180 nan 0.000 0.574 232 P HA -0.033 nan 4.420 nan 0.000 0.265 232 P C -0.441 176.563 177.300 -0.493 0.000 1.187 232 P CA 0.616 63.483 63.100 -0.388 0.000 0.766 232 P CB 0.751 32.237 31.700 -0.357 0.000 0.820 233 S N 1.960 117.125 115.700 -0.891 0.000 2.557 233 S HA 0.690 5.159 4.470 -0.001 0.000 0.291 233 S C -0.721 173.117 174.600 -1.270 0.000 1.116 233 S CA -0.320 57.346 58.200 -0.889 0.000 0.992 233 S CB 0.713 63.354 63.200 -0.932 0.000 1.028 233 S HN 0.238 nan 8.310 nan 0.000 0.484 234 F N 0.733 120.444 119.950 -0.399 0.000 2.593 234 F HA 0.446 4.972 4.527 -0.001 0.000 0.320 234 F C 1.475 177.548 175.800 0.454 0.000 1.060 234 F CA -0.997 56.958 58.000 -0.075 0.000 0.940 234 F CB 1.782 40.558 39.000 -0.374 0.000 1.268 234 F HN 0.601 nan 8.300 nan 0.000 0.475 235 S N 0.329 116.462 115.700 0.722 0.000 2.528 235 S HA 0.233 4.703 4.470 -0.001 0.000 0.219 235 S C 0.204 175.138 174.600 0.555 0.000 0.985 235 S CA -0.110 58.442 58.200 0.586 0.000 0.914 235 S CB -0.211 63.193 63.200 0.339 0.000 0.776 235 S HN 0.750 nan 8.310 nan 0.000 0.526 236 R N -0.464 120.311 120.500 0.458 0.000 2.739 236 R HA 0.410 4.749 4.340 -0.001 0.000 0.266 236 R C -3.695 172.517 176.300 -0.147 0.000 1.044 236 R CA -1.603 54.586 56.100 0.148 0.000 0.885 236 R CB -0.012 30.386 30.300 0.163 0.000 1.260 236 R HN -0.063 nan 8.270 nan 0.000 0.477 237 P HA 0.033 nan 4.420 nan 0.000 0.272 237 P C 0.187 177.149 177.300 -0.562 0.000 1.230 237 P CA -0.562 61.990 63.100 -0.914 0.000 0.788 237 P CB 0.771 31.852 31.700 -1.031 0.000 0.949 238 L N 2.252 123.017 121.223 -0.763 0.000 2.919 238 L HA -0.145 4.194 4.340 -0.001 0.000 0.289 238 L C 0.662 177.227 176.870 -0.508 0.000 1.050 238 L CA 0.641 54.993 54.840 -0.813 0.000 1.071 238 L CB -1.099 40.348 42.059 -1.020 0.000 1.499 238 L HN 0.428 nan 8.230 nan 0.000 0.443 239 S N 2.632 118.206 115.700 -0.211 0.000 3.109 239 S HA -0.219 4.250 4.470 -0.001 0.000 0.420 239 S C 0.054 174.605 174.600 -0.081 0.000 0.956 239 S CA 1.131 59.326 58.200 -0.007 0.000 1.157 239 S CB -0.922 62.403 63.200 0.209 0.000 0.848 239 S HN 0.549 nan 8.310 nan 0.000 0.464 240 K N 0.229 120.531 120.400 -0.162 0.000 2.687 240 K HA 0.152 4.471 4.320 -0.001 0.000 0.249 240 K C 0.747 177.279 176.600 -0.113 0.000 0.994 240 K CA -0.365 55.845 56.287 -0.128 0.000 0.913 240 K CB 1.313 33.717 32.500 -0.159 0.000 1.202 240 K HN 0.455 nan 8.250 nan 0.000 0.460 241 E N 2.467 122.643 120.200 -0.039 0.000 2.077 241 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 241 E C 1.498 178.133 176.600 0.059 0.000 0.989 241 E CA 1.290 57.704 56.400 0.024 0.000 0.800 241 E CB -0.503 29.230 29.700 0.056 0.000 0.746 241 E HN 0.549 nan 8.360 nan 0.000 0.452 242 L N -0.288 120.950 121.223 0.024 0.000 2.351 242 L HA -0.101 4.238 4.340 -0.001 0.000 0.220 242 L C 2.300 179.159 176.870 -0.018 0.000 1.127 242 L CA 1.186 56.047 54.840 0.035 0.000 0.786 242 L CB -0.727 41.335 42.059 0.005 0.000 0.914 242 L HN 0.053 nan 8.230 nan 0.000 0.443 243 I N -1.066 119.449 120.570 -0.092 0.000 3.111 243 I HA -0.051 4.118 4.170 -0.001 0.000 0.272 243 I C 0.132 175.990 176.117 -0.432 0.000 1.268 243 I CA 0.436 61.587 61.300 -0.248 0.000 1.467 243 I CB -0.311 37.516 38.000 -0.288 0.000 1.087 243 I HN 0.316 nan 8.210 nan 0.000 0.467 244 H N -1.034 117.855 119.070 -0.302 0.000 2.538 244 H HA 0.425 4.981 4.556 -0.001 0.000 0.353 244 H C -1.102 174.122 175.328 -0.174 0.000 1.109 244 H CA -0.521 55.293 56.048 -0.389 0.000 1.192 244 H CB 0.976 30.434 29.762 -0.506 0.000 1.555 244 H HN -0.175 nan 8.280 nan 0.000 0.518 245 Y N 2.238 122.355 120.300 -0.305 0.000 2.330 245 Y HA 0.266 4.815 4.550 -0.001 0.000 0.336 245 Y C -0.649 175.087 175.900 -0.274 0.000 1.036 245 Y CA -1.194 56.807 58.100 -0.165 0.000 1.125 245 Y CB 0.313 38.700 38.460 -0.122 0.000 1.194 245 Y HN 0.559 nan 8.280 nan 0.000 0.469 246 Y N 2.872 123.276 120.300 0.174 0.000 2.331 246 Y HA 0.512 5.062 4.550 -0.001 0.000 0.338 246 Y C 0.116 176.047 175.900 0.051 0.000 0.992 246 Y CA -0.844 57.314 58.100 0.097 0.000 1.121 246 Y CB 1.275 39.782 38.460 0.079 0.000 1.184 246 Y HN 0.267 nan 8.280 nan 0.000 0.469 247 K N 2.186 122.671 120.400 0.141 0.000 2.422 247 K HA 0.234 4.553 4.320 -0.001 0.000 0.251 247 K C -1.275 175.372 176.600 0.079 0.000 0.933 247 K CA -0.918 55.421 56.287 0.087 0.000 0.798 247 K CB 2.535 35.065 32.500 0.050 0.000 1.238 247 K HN 0.657 nan 8.250 nan 0.000 0.428 248 D N 2.324 122.763 120.400 0.066 0.000 2.389 248 D HA 0.186 4.826 4.640 -0.001 0.000 0.247 248 D C -0.664 175.677 176.300 0.069 0.000 1.128 248 D CA 0.109 54.147 54.000 0.063 0.000 0.884 248 D CB 0.846 41.675 40.800 0.047 0.000 1.194 248 D HN 0.241 nan 8.370 nan 0.000 0.441 249 L N 1.695 122.972 121.223 0.090 0.000 2.401 249 L HA 0.362 4.701 4.340 -0.001 0.000 0.266 249 L C -1.219 175.716 176.870 0.108 0.000 0.991 249 L CA -0.490 54.417 54.840 0.111 0.000 0.818 249 L CB 1.984 44.151 42.059 0.180 0.000 1.321 249 L HN 0.247 nan 8.230 nan 0.000 0.413 250 S N 2.190 117.952 115.700 0.103 0.000 2.605 250 S HA 0.368 4.837 4.470 -0.001 0.000 0.308 250 S C -0.535 174.145 174.600 0.133 0.000 1.113 250 S CA -0.352 57.905 58.200 0.095 0.000 1.049 250 S CB 1.114 64.348 63.200 0.057 0.000 1.001 250 S HN 0.766 nan 8.310 nan 0.000 0.480 251 H N 1.078 120.162 119.070 0.023 0.000 2.777 251 H HA 0.460 5.016 4.556 -0.001 0.000 0.244 251 H C 1.005 176.339 175.328 0.010 0.000 1.185 251 H CA 0.799 56.856 56.048 0.014 0.000 0.945 251 H CB -0.156 29.611 29.762 0.010 0.000 1.994 251 H HN 0.909 nan 8.280 nan 0.000 0.638 252 G N 0.409 109.212 108.800 0.004 0.000 2.428 252 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.199 252 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.199 252 G C 0.364 175.284 174.900 0.034 0.000 1.005 252 G CA 0.137 45.231 45.100 -0.010 0.000 0.671 252 G HN 0.412 nan 8.290 nan 0.000 0.485 253 M N -0.846 118.795 119.600 0.068 0.000 2.792 253 M HA 0.866 5.346 4.480 -0.001 0.000 0.290 253 M C -1.167 175.174 176.300 0.069 0.000 1.155 253 M CA -0.900 54.438 55.300 0.064 0.000 0.781 253 M CB 1.231 33.873 32.600 0.069 0.000 1.741 253 M HN -0.058 nan 8.290 nan 0.000 0.473 254 E N 0.867 121.108 120.200 0.069 0.000 2.186 254 E HA 0.529 4.879 4.350 -0.001 0.000 0.255 254 E C -1.271 175.379 176.600 0.083 0.000 0.881 254 E CA -0.423 56.018 56.400 0.069 0.000 0.752 254 E CB 2.271 32.004 29.700 0.055 0.000 1.176 254 E HN 0.485 nan 8.360 nan 0.000 0.421 255 R N 1.695 122.248 120.500 0.088 0.000 3.076 255 R HA 0.597 4.936 4.340 -0.001 0.000 0.239 255 R C -0.548 175.800 176.300 0.080 0.000 1.392 255 R CA -1.071 55.079 56.100 0.082 0.000 1.044 255 R CB 1.313 31.651 30.300 0.063 0.000 1.389 255 R HN 0.313 nan 8.270 nan 0.000 0.498 256 I N 1.670 122.263 120.570 0.038 0.000 2.439 256 I HA 0.210 4.380 4.170 -0.001 0.000 0.283 256 I C -0.051 176.079 176.117 0.022 0.000 1.023 256 I CA -0.467 60.859 61.300 0.043 0.000 1.100 256 I CB 1.331 39.343 38.000 0.020 0.000 1.238 256 I HN 0.669 nan 8.210 nan 0.000 0.445 257 E N 6.394 126.597 120.200 0.006 0.000 2.349 257 E HA 0.560 4.910 4.350 -0.001 0.000 0.265 257 E C -1.101 175.398 176.600 -0.167 0.000 1.064 257 E CA -0.509 55.751 56.400 -0.234 0.000 0.886 257 E CB 1.916 31.505 29.700 -0.185 0.000 1.036 257 E HN 0.411 nan 8.360 nan 0.000 0.413 258 V N 0.831 120.590 119.914 -0.257 0.000 2.656 258 V HA 0.700 4.819 4.120 -0.001 0.000 0.307 258 V C -0.651 175.294 176.094 -0.248 0.000 1.051 258 V CA -0.979 61.197 62.300 -0.207 0.000 0.893 258 V CB 1.573 33.378 31.823 -0.030 0.000 0.999 258 V HN 0.730 nan 8.190 nan 0.000 0.426 259 R N 2.023 122.364 120.500 -0.265 0.000 2.888 259 R HA 0.737 5.077 4.340 -0.001 0.000 0.266 259 R C -0.175 175.785 176.300 -0.567 0.000 1.020 259 R CA -0.468 55.445 56.100 -0.312 0.000 0.963 259 R CB 2.318 32.528 30.300 -0.149 0.000 1.197 259 R HN 0.978 nan 8.270 nan 0.000 0.481 260 S N 0.327 115.693 115.700 -0.556 0.000 2.592 260 S HA 0.136 4.606 4.470 -0.001 0.000 0.271 260 S C 0.994 175.087 174.600 -0.845 0.000 1.326 260 S CA -0.716 57.063 58.200 -0.701 0.000 1.024 260 S CB 1.911 64.827 63.200 -0.473 0.000 0.921 260 S HN 0.780 nan 8.310 nan 0.000 0.527 261 R N 0.966 120.924 120.500 -0.903 0.000 2.064 261 R HA -0.100 4.240 4.340 -0.001 0.000 0.228 261 R C 2.422 178.431 176.300 -0.485 0.000 1.144 261 R CA 1.823 57.313 56.100 -1.016 0.000 0.932 261 R CB -1.002 28.969 30.300 -0.548 0.000 0.833 261 R HN 0.724 nan 8.270 nan 0.000 0.429 262 S N -1.097 114.436 115.700 -0.278 0.000 2.368 262 S HA -0.038 4.432 4.470 -0.001 0.000 0.224 262 S C 1.669 176.216 174.600 -0.089 0.000 1.029 262 S CA 1.367 59.499 58.200 -0.113 0.000 0.988 262 S CB -0.205 62.972 63.200 -0.038 0.000 0.838 262 S HN 0.640 nan 8.310 nan 0.000 0.462 263 G N -0.859 107.860 108.800 -0.134 0.000 3.088 263 G HA2 0.262 4.221 3.960 -0.001 0.000 0.217 263 G HA3 0.262 4.221 3.960 -0.001 0.000 0.217 263 G C 0.370 175.211 174.900 -0.097 0.000 1.159 263 G CA 0.431 45.477 45.100 -0.091 0.000 0.760 263 G HN 0.480 nan 8.290 nan 0.000 0.550 264 S N -0.688 114.927 115.700 -0.142 0.000 3.549 264 S HA -0.173 4.296 4.470 -0.001 0.000 0.366 264 S C 0.877 175.420 174.600 -0.096 0.000 1.012 264 S CA 0.285 58.432 58.200 -0.089 0.000 1.141 264 S CB -1.631 61.587 63.200 0.030 0.000 0.910 264 S HN 1.202 nan 8.310 nan 0.000 0.471 265 A N 0.661 123.391 122.820 -0.150 0.000 2.354 265 A HA 0.570 4.890 4.320 -0.001 0.000 0.269 265 A C 0.055 177.569 177.584 -0.116 0.000 1.109 265 A CA -0.335 51.630 52.037 -0.120 0.000 0.800 265 A CB 0.209 19.131 19.000 -0.131 0.000 1.045 265 A HN 0.622 nan 8.150 nan 0.000 0.489 266 H N 2.167 121.150 119.070 -0.146 0.000 2.899 266 H HA 0.356 4.912 4.556 -0.001 0.000 0.303 266 H C 0.289 175.532 175.328 -0.142 0.000 1.042 266 H CA 0.036 55.992 56.048 -0.153 0.000 1.479 266 H CB 0.250 29.927 29.762 -0.142 0.000 1.493 266 H HN 0.498 nan 8.280 nan 0.000 0.534 267 L N 3.807 124.619 121.223 -0.685 0.000 2.362 267 L HA 0.394 4.734 4.340 -0.001 0.000 0.204 267 L C 1.437 177.945 176.870 -0.603 0.000 1.060 267 L CA 0.623 55.182 54.840 -0.468 0.000 0.827 267 L CB -0.003 41.923 42.059 -0.222 0.000 1.027 267 L HN 0.872 nan 8.230 nan 0.000 0.474 268 G N -1.934 106.369 108.800 -0.829 0.000 2.591 268 G HA2 0.162 4.122 3.960 -0.001 0.000 0.104 268 G HA3 0.162 4.122 3.960 -0.001 0.000 0.104 268 G C -1.637 172.906 174.900 -0.595 0.000 1.097 268 G CA -0.673 44.097 45.100 -0.550 0.000 1.076 268 G HN 0.163 nan 8.290 nan 0.000 0.485 269 H N -2.006 116.928 119.070 -0.226 0.000 2.985 269 H HA 0.741 5.297 4.556 -0.001 0.000 0.360 269 H C -1.037 173.977 175.328 -0.524 0.000 1.221 269 H CA -0.353 55.479 56.048 -0.360 0.000 1.121 269 H CB 2.304 31.775 29.762 -0.485 0.000 1.854 269 H HN 0.611 nan 8.280 nan 0.000 0.551 270 V N 2.833 122.422 119.914 -0.541 0.000 2.495 270 V HA 0.578 4.698 4.120 -0.001 0.000 0.298 270 V C -1.453 174.183 176.094 -0.762 0.000 1.031 270 V CA -0.395 61.545 62.300 -0.600 0.000 0.871 270 V CB 0.338 31.837 31.823 -0.540 0.000 0.988 270 V HN 0.599 nan 8.190 nan 0.000 0.432 271 F N 2.748 122.648 119.950 -0.084 0.000 2.575 271 F HA 0.548 5.075 4.527 -0.000 0.000 0.330 271 F C 1.075 176.852 175.800 -0.039 0.000 1.056 271 F CA -0.499 57.482 58.000 -0.033 0.000 0.964 271 F CB 2.296 41.296 39.000 0.001 0.000 1.258 271 F HN 0.499 nan 8.300 nan 0.000 0.484 272 T N -2.907 111.750 114.554 0.172 0.000 3.258 272 T HA 0.173 4.522 4.350 -0.001 0.000 0.259 272 T C -0.344 174.409 174.700 0.089 0.000 0.963 272 T CA -0.372 61.780 62.100 0.086 0.000 0.919 272 T CB -0.892 68.005 68.868 0.049 0.000 1.110 272 T HN 0.559 nan 8.240 nan 0.000 0.550 273 D N -0.536 119.937 120.400 0.122 0.000 2.696 273 D HA 0.286 4.925 4.640 -0.001 0.000 0.269 273 D C 0.780 177.130 176.300 0.083 0.000 1.319 273 D CA -0.591 53.458 54.000 0.082 0.000 0.826 273 D CB -0.083 40.758 40.800 0.067 0.000 1.086 273 D HN 0.424 nan 8.370 nan 0.000 0.481 274 G N 0.404 109.249 108.800 0.076 0.000 2.547 274 G HA2 0.492 4.451 3.960 -0.001 0.000 0.291 274 G HA3 0.492 4.451 3.960 -0.001 0.000 0.291 274 G C -2.557 172.253 174.900 -0.149 0.000 1.211 274 G CA -1.683 43.417 45.100 0.000 0.000 0.950 274 G HN -0.058 nan 8.290 nan 0.000 0.504 275 P HA 0.036 nan 4.420 nan 0.000 0.258 275 P C 0.837 178.040 177.300 -0.160 0.000 1.172 275 P CA 0.092 63.026 63.100 -0.276 0.000 0.762 275 P CB 0.600 32.040 31.700 -0.433 0.000 0.764 276 R N 3.897 124.342 120.500 -0.091 0.000 2.193 276 R HA -0.170 4.170 4.340 -0.001 0.000 0.229 276 R C 1.841 178.114 176.300 -0.044 0.000 1.110 276 R CA 1.332 57.401 56.100 -0.051 0.000 0.988 276 R CB 0.051 30.332 30.300 -0.032 0.000 0.871 276 R HN 0.581 nan 8.270 nan 0.000 0.458 277 E N 0.321 120.486 120.200 -0.058 0.000 2.158 277 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 277 E C 1.572 178.156 176.600 -0.027 0.000 0.982 277 E CA 0.872 57.250 56.400 -0.036 0.000 0.823 277 E CB -0.184 29.494 29.700 -0.036 0.000 0.766 277 E HN 0.399 nan 8.360 nan 0.000 0.468 278 L N -0.108 121.081 121.223 -0.056 0.000 2.591 278 L HA 0.296 4.636 4.340 -0.001 0.000 0.228 278 L C 1.527 178.411 176.870 0.024 0.000 1.133 278 L CA 0.528 55.357 54.840 -0.017 0.000 0.880 278 L CB 0.156 42.177 42.059 -0.063 0.000 1.033 278 L HN 0.447 nan 8.230 nan 0.000 0.450 279 G N -1.224 107.581 108.800 0.008 0.000 2.421 279 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.188 279 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.188 279 G C 0.886 175.800 174.900 0.023 0.000 1.001 279 G CA -0.310 44.812 45.100 0.036 0.000 0.693 279 G HN 0.403 nan 8.290 nan 0.000 0.479 280 G N -0.490 108.306 108.800 -0.006 0.000 2.176 280 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.253 280 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.253 280 G C 0.375 175.289 174.900 0.023 0.000 0.979 280 G CA 0.724 45.820 45.100 -0.008 0.000 0.641 280 G HN 1.255 nan 8.290 nan 0.000 0.530 281 L N -0.327 120.930 121.223 0.057 0.000 2.352 281 L HA 0.767 5.106 4.340 -0.001 0.000 0.269 281 L C 0.791 177.764 176.870 0.172 0.000 1.034 281 L CA -1.099 53.778 54.840 0.061 0.000 0.806 281 L CB 1.634 43.696 42.059 0.006 0.000 1.244 281 L HN 0.061 nan 8.230 nan 0.000 0.447 282 R N 1.250 121.832 120.500 0.137 0.000 2.468 282 R HA 0.289 4.629 4.340 -0.001 0.000 0.302 282 R C -1.747 174.609 176.300 0.093 0.000 1.041 282 R CA -0.598 55.688 56.100 0.310 0.000 0.899 282 R CB 0.980 31.523 30.300 0.406 0.000 1.167 282 R HN 0.453 nan 8.270 nan 0.000 0.483 283 Y N 2.704 123.118 120.300 0.190 0.000 2.600 283 Y HA 0.120 4.669 4.550 -0.001 0.000 0.351 283 Y C 0.605 176.522 175.900 0.029 0.000 1.042 283 Y CA -0.084 58.069 58.100 0.089 0.000 1.333 283 Y CB 0.716 39.231 38.460 0.091 0.000 1.172 283 Y HN 0.435 nan 8.280 nan 0.000 0.517 284 C N 6.947 126.334 119.300 0.146 0.000 2.416 284 C HA 0.464 4.923 4.460 -0.001 0.000 0.355 284 C C -0.279 174.726 174.990 0.025 0.000 1.211 284 C CA -0.704 58.388 59.018 0.123 0.000 1.699 284 C CB -2.166 25.749 27.740 0.292 0.000 2.310 284 C HN 0.521 nan 8.230 nan 0.000 0.539 285 I N 6.592 127.168 120.570 0.009 0.000 2.433 285 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 285 I C 0.270 176.397 176.117 0.018 0.000 1.001 285 I CA -0.420 60.869 61.300 -0.019 0.000 1.119 285 I CB 1.128 39.117 38.000 -0.019 0.000 1.289 285 I HN 0.621 nan 8.210 nan 0.000 0.438 286 N N 3.100 121.780 118.700 -0.033 0.000 2.454 286 N HA 0.058 4.797 4.740 -0.001 0.000 0.254 286 N C 0.934 176.527 175.510 0.138 0.000 1.228 286 N CA 0.153 53.238 53.050 0.059 0.000 0.900 286 N CB 1.246 39.742 38.487 0.014 0.000 1.089 286 N HN 0.497 nan 8.380 nan 0.000 0.449 287 S N 1.580 117.387 115.700 0.178 0.000 2.387 287 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 287 S C 1.824 176.516 174.600 0.153 0.000 1.026 287 S CA 0.801 59.120 58.200 0.200 0.000 0.972 287 S CB 0.007 63.207 63.200 0.000 0.000 0.814 287 S HN 0.742 nan 8.310 nan 0.000 0.477 288 A N 1.374 124.251 122.820 0.096 0.000 2.225 288 A HA -0.022 4.297 4.320 -0.001 0.000 0.215 288 A C 1.934 179.573 177.584 0.091 0.000 1.164 288 A CA 1.449 53.534 52.037 0.080 0.000 0.710 288 A CB -0.450 18.594 19.000 0.073 0.000 0.780 288 A HN 0.536 nan 8.150 nan 0.000 0.473 289 S N -1.453 114.305 115.700 0.097 0.000 2.568 289 S HA 0.596 5.065 4.470 -0.001 0.000 0.232 289 S C 0.034 174.691 174.600 0.095 0.000 0.975 289 S CA -0.529 57.707 58.200 0.060 0.000 0.949 289 S CB -0.403 62.794 63.200 -0.005 0.000 0.829 289 S HN 0.277 nan 8.310 nan 0.000 0.479 290 L N 0.803 122.145 121.223 0.198 0.000 2.376 290 L HA 0.646 4.985 4.340 -0.001 0.000 0.258 290 L C -0.462 176.617 176.870 0.349 0.000 1.013 290 L CA -1.081 53.914 54.840 0.258 0.000 0.822 290 L CB 2.289 44.566 42.059 0.363 0.000 1.388 290 L HN 0.101 nan 8.230 nan 0.000 0.413 291 R N 1.269 121.892 120.500 0.206 0.000 2.476 291 R HA 0.443 4.783 4.340 -0.001 0.000 0.305 291 R C -1.696 174.584 176.300 -0.034 0.000 0.965 291 R CA -0.452 55.753 56.100 0.175 0.000 0.867 291 R CB 1.486 31.836 30.300 0.084 0.000 1.176 291 R HN 0.519 nan 8.270 nan 0.000 0.447 292 F N 5.178 124.948 119.950 -0.300 0.000 2.410 292 F HA 0.439 4.965 4.527 -0.001 0.000 0.348 292 F C -0.962 174.611 175.800 -0.379 0.000 1.106 292 F CA -0.398 57.180 58.000 -0.704 0.000 1.163 292 F CB 1.185 39.554 39.000 -1.053 0.000 1.129 292 F HN 0.180 nan 8.300 nan 0.000 0.516 293 V N 7.070 126.242 119.914 -1.237 0.000 2.349 293 V HA 0.494 4.614 4.120 -0.001 0.000 0.284 293 V C 0.252 175.605 176.094 -1.234 0.000 1.014 293 V CA -0.885 60.877 62.300 -0.896 0.000 0.826 293 V CB 0.714 32.191 31.823 -0.576 0.000 1.009 293 V HN 1.040 nan 8.190 nan 0.000 0.431 294 A N 4.061 126.297 122.820 -0.974 0.000 2.520 294 A HA 0.196 4.516 4.320 -0.001 0.000 0.235 294 A C 1.591 179.005 177.584 -0.284 0.000 1.065 294 A CA 0.401 52.108 52.037 -0.551 0.000 0.764 294 A CB 0.127 19.078 19.000 -0.082 0.000 1.002 294 A HN 0.984 nan 8.150 nan 0.000 0.502 295 K N 0.528 120.844 120.400 -0.140 0.000 2.059 295 K HA -0.236 4.083 4.320 -0.001 0.000 0.212 295 K C 0.470 177.044 176.600 -0.044 0.000 1.050 295 K CA 2.328 58.574 56.287 -0.069 0.000 0.927 295 K CB -0.152 32.344 32.500 -0.006 0.000 0.714 295 K HN 0.745 nan 8.250 nan 0.000 0.447 296 D N 0.293 120.680 120.400 -0.023 0.000 2.378 296 D HA -0.053 4.587 4.640 -0.001 0.000 0.227 296 D C 0.707 177.001 176.300 -0.009 0.000 1.012 296 D CA 0.788 54.785 54.000 -0.006 0.000 0.905 296 D CB 0.288 41.094 40.800 0.011 0.000 0.895 296 D HN 0.472 nan 8.370 nan 0.000 0.532 297 E N -0.919 119.260 120.200 -0.034 0.000 2.511 297 E HA 0.166 4.516 4.350 -0.001 0.000 0.209 297 E C 1.688 178.289 176.600 0.002 0.000 0.986 297 E CA -0.205 56.184 56.400 -0.019 0.000 0.974 297 E CB 0.392 30.070 29.700 -0.036 0.000 1.030 297 E HN 0.161 nan 8.360 nan 0.000 0.490 298 M N 0.935 120.528 119.600 -0.011 0.000 2.073 298 M HA -0.234 4.245 4.480 -0.001 0.000 0.258 298 M C 2.278 178.643 176.300 0.107 0.000 1.070 298 M CA 1.682 57.017 55.300 0.060 0.000 1.103 298 M CB -0.094 32.514 32.600 0.014 0.000 1.321 298 M HN -0.006 nan 8.290 nan 0.000 0.405 299 E N 0.929 121.166 120.200 0.062 0.000 2.033 299 E HA -0.255 4.095 4.350 -0.001 0.000 0.199 299 E C 1.783 178.411 176.600 0.047 0.000 1.011 299 E CA 1.892 58.327 56.400 0.058 0.000 0.815 299 E CB -0.242 29.482 29.700 0.040 0.000 0.755 299 E HN 0.333 nan 8.360 nan 0.000 0.451 300 K N -0.826 119.596 120.400 0.037 0.000 2.360 300 K HA -0.036 4.284 4.320 -0.001 0.000 0.201 300 K C 1.406 178.024 176.600 0.030 0.000 1.046 300 K CA 1.069 57.373 56.287 0.028 0.000 0.945 300 K CB -0.164 32.350 32.500 0.024 0.000 0.750 300 K HN 0.204 nan 8.250 nan 0.000 0.464 301 A N -0.113 122.743 122.820 0.060 0.000 2.275 301 A HA 0.265 4.585 4.320 -0.001 0.000 0.212 301 A C 1.134 178.669 177.584 -0.081 0.000 1.201 301 A CA 0.525 52.611 52.037 0.081 0.000 0.843 301 A CB -0.053 19.083 19.000 0.227 0.000 0.873 301 A HN 0.461 nan 8.150 nan 0.000 0.492 302 G N -2.155 106.582 108.800 -0.106 0.000 2.132 302 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.234 302 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.234 302 G C 0.077 174.778 174.900 -0.331 0.000 0.989 302 G CA 0.460 45.420 45.100 -0.232 0.000 0.676 302 G HN 0.518 nan 8.290 nan 0.000 0.522 303 Y N 0.298 120.664 120.300 0.111 0.000 2.720 303 Y HA 0.428 4.978 4.550 -0.001 0.000 0.268 303 Y C 2.256 178.138 175.900 -0.030 0.000 1.142 303 Y CA -0.011 58.104 58.100 0.025 0.000 1.193 303 Y CB 0.343 38.753 38.460 -0.084 0.000 1.176 303 Y HN 0.186 nan 8.280 nan 0.000 0.542 304 G N 0.563 109.472 108.800 0.182 0.000 2.469 304 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.219 304 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.219 304 G C 1.443 176.445 174.900 0.170 0.000 1.150 304 G CA 1.519 46.708 45.100 0.147 0.000 0.763 304 G HN 0.667 nan 8.290 nan 0.000 0.561 305 Y N 0.133 120.530 120.300 0.162 0.000 2.569 305 Y HA 0.215 4.765 4.550 -0.001 0.000 0.293 305 Y C 1.889 177.993 175.900 0.340 0.000 1.144 305 Y CA 0.164 58.392 58.100 0.214 0.000 1.321 305 Y CB -0.404 38.180 38.460 0.207 0.000 0.982 305 Y HN 0.137 nan 8.280 nan 0.000 0.558 306 L N 0.738 121.853 121.223 -0.180 0.000 2.591 306 L HA 0.204 4.544 4.340 -0.001 0.000 0.228 306 L C -0.108 176.888 176.870 0.208 0.000 1.133 306 L CA -0.030 54.857 54.840 0.079 0.000 0.880 306 L CB -0.075 41.923 42.059 -0.103 0.000 1.033 306 L HN 0.178 nan 8.230 nan 0.000 0.450 307 L N 1.609 122.875 121.223 0.071 0.000 2.309 307 L HA 0.364 4.704 4.340 -0.001 0.000 0.282 307 L C -1.992 174.795 176.870 -0.138 0.000 1.036 307 L CA -1.425 53.396 54.840 -0.031 0.000 0.806 307 L CB 1.267 43.316 42.059 -0.018 0.000 1.220 307 L HN -0.170 nan 8.230 nan 0.000 0.429 308 P HA 0.194 nan 4.420 nan 0.000 0.202 308 P C -0.588 176.464 177.300 -0.413 0.000 1.869 308 P CA -0.189 62.730 63.100 -0.300 0.000 1.017 308 P CB 0.093 31.638 31.700 -0.258 0.000 1.848 309 Y N -0.396 119.788 120.300 -0.194 0.000 2.467 309 Y HA 0.234 4.783 4.550 -0.001 0.000 0.250 309 Y C 2.173 177.641 175.900 -0.720 0.000 1.155 309 Y CA 0.036 57.928 58.100 -0.346 0.000 1.249 309 Y CB 0.054 38.387 38.460 -0.212 0.000 1.146 309 Y HN -0.012 nan 8.280 nan 0.000 0.524 310 L N -0.172 120.819 121.223 -0.386 0.000 2.275 310 L HA -0.105 4.234 4.340 -0.001 0.000 0.215 310 L C 0.406 177.144 176.870 -0.220 0.000 1.119 310 L CA 0.881 55.502 54.840 -0.365 0.000 0.790 310 L CB -0.252 41.716 42.059 -0.151 0.000 0.919 310 L HN 0.186 nan 8.230 nan 0.000 0.443 311 N N 1.093 119.696 118.700 -0.162 0.000 2.443 311 N HA 0.188 4.927 4.740 -0.001 0.000 0.295 311 N C -0.371 175.101 175.510 -0.063 0.000 1.076 311 N CA -0.294 52.708 53.050 -0.080 0.000 0.919 311 N CB 1.783 40.236 38.487 -0.058 0.000 1.176 311 N HN 0.158 nan 8.380 nan 0.000 0.487 312 K N 0.000 120.391 120.400 -0.015 0.000 2.780 312 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 312 K CA 0.000 56.295 56.287 0.014 0.000 0.838 312 K CB 0.000 32.526 32.500 0.044 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543