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 3ice_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SXXXXXXXXX XXXXXXXXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENARNKI LFENLTPLHA NSRLRXERGN DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAS GKVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.475 175.510 -0.058 0.000 1.280 2 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 2 N CB 0.000 38.500 38.487 0.022 0.000 1.341 3 L N 2.400 123.595 121.223 -0.047 0.000 1.990 3 L HA -0.121 4.219 4.340 0.000 0.000 0.213 3 L C 2.325 179.186 176.870 -0.015 0.000 1.072 3 L CA 2.357 57.163 54.840 -0.055 0.000 0.755 3 L CB -0.673 41.355 42.059 -0.051 0.000 0.889 3 L HN 0.781 nan 8.230 nan 0.000 0.432 4 T N -1.336 113.226 114.554 0.012 0.000 2.746 4 T HA -0.205 4.145 4.350 0.000 0.000 0.267 4 T C 1.782 176.483 174.700 0.003 0.000 1.039 4 T CA 1.420 63.532 62.100 0.020 0.000 1.142 4 T CB -0.264 68.624 68.868 0.033 0.000 0.866 4 T HN 0.383 nan 8.240 nan 0.000 0.444 5 E N 1.287 121.483 120.200 -0.006 0.000 2.046 5 E HA -0.110 4.240 4.350 0.000 0.000 0.190 5 E C 2.274 178.860 176.600 -0.024 0.000 0.982 5 E CA 1.023 57.415 56.400 -0.013 0.000 0.800 5 E CB -0.114 29.577 29.700 -0.015 0.000 0.756 5 E HN 0.515 nan 8.360 nan 0.000 0.449 6 L N -0.024 121.174 121.223 -0.041 0.000 2.093 6 L HA -0.017 4.324 4.340 0.000 0.000 0.208 6 L C 2.134 178.974 176.870 -0.050 0.000 1.085 6 L CA 1.566 56.374 54.840 -0.052 0.000 0.755 6 L CB -0.667 41.340 42.059 -0.087 0.000 0.904 6 L HN -0.152 nan 8.230 nan 0.000 0.435 7 K N -0.040 120.332 120.400 -0.046 0.000 2.366 7 K HA 0.014 4.334 4.320 0.000 0.000 0.198 7 K C 1.153 177.739 176.600 -0.024 0.000 1.044 7 K CA 0.645 56.907 56.287 -0.041 0.000 0.973 7 K CB -0.092 32.394 32.500 -0.024 0.000 0.767 7 K HN 0.435 nan 8.250 nan 0.000 0.475 8 N N -0.110 118.579 118.700 -0.018 0.000 2.414 8 N HA -0.046 4.694 4.740 0.000 0.000 0.177 8 N C 0.682 176.184 175.510 -0.013 0.000 1.062 8 N CA 0.309 53.352 53.050 -0.012 0.000 0.890 8 N CB 0.229 38.713 38.487 -0.005 0.000 1.070 8 N HN -0.033 nan 8.380 nan 0.000 0.454 9 T N 2.318 116.862 114.554 -0.016 0.000 2.795 9 T HA 0.146 4.496 4.350 0.000 0.000 0.314 9 T C -2.392 172.301 174.700 -0.011 0.000 1.069 9 T CA -0.985 61.107 62.100 -0.012 0.000 1.071 9 T CB 0.455 69.315 68.868 -0.012 0.000 0.988 9 T HN -0.050 nan 8.240 nan 0.000 0.543 10 P HA 0.118 nan 4.420 nan 0.000 0.269 10 P C 0.773 178.069 177.300 -0.006 0.000 1.209 10 P CA -0.276 62.820 63.100 -0.006 0.000 0.776 10 P CB 0.400 32.098 31.700 -0.004 0.000 0.876 11 V N 1.243 121.153 119.914 -0.007 0.000 2.407 11 V HA -0.175 3.945 4.120 0.000 0.000 0.248 11 V C 1.457 177.551 176.094 -0.000 0.000 1.055 11 V CA 2.144 64.440 62.300 -0.006 0.000 1.049 11 V CB -0.892 30.928 31.823 -0.005 0.000 0.662 11 V HN 0.763 nan 8.190 nan 0.000 0.455 31 K N 0.294 120.703 120.400 0.015 0.000 2.032 31 K HA -0.187 4.133 4.320 0.000 0.000 0.209 31 K C 1.204 177.769 176.600 -0.059 0.000 1.048 31 K CA 1.653 57.931 56.287 -0.014 0.000 0.927 31 K CB -0.265 32.225 32.500 -0.017 0.000 0.712 31 K HN 0.546 nan 8.250 nan 0.000 0.441 32 Q N 1.295 121.064 119.800 -0.053 0.000 2.030 32 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 32 Q C 1.919 177.794 176.000 -0.208 0.000 0.986 32 Q CA 1.821 57.507 55.803 -0.195 0.000 0.843 32 Q CB -0.523 28.265 28.738 0.083 0.000 0.904 32 Q HN 0.478 nan 8.270 nan 0.000 0.420 33 D N 1.131 121.631 120.400 0.166 0.000 2.106 33 D HA -0.172 4.468 4.640 0.000 0.000 0.191 33 D C 2.070 178.480 176.300 0.182 0.000 0.997 33 D CA 1.487 55.675 54.000 0.314 0.000 0.834 33 D CB -0.414 40.502 40.800 0.193 0.000 0.956 33 D HN 0.472 nan 8.370 nan 0.000 0.448 34 I N -1.488 119.124 120.570 0.070 0.000 2.493 34 I HA -0.133 4.037 4.170 0.000 0.000 0.254 34 I C 2.187 178.320 176.117 0.027 0.000 1.160 34 I CA 0.907 62.239 61.300 0.054 0.000 1.445 34 I CB -0.502 37.517 38.000 0.032 0.000 1.086 34 I HN -0.081 nan 8.210 nan 0.000 0.433 35 I N 0.885 121.402 120.570 -0.087 0.000 2.252 35 I HA -0.209 3.961 4.170 0.000 0.000 0.245 35 I C 2.384 178.468 176.117 -0.056 0.000 1.102 35 I CA 1.620 62.834 61.300 -0.145 0.000 1.385 35 I CB -0.501 37.298 38.000 -0.336 0.000 1.064 35 I HN 0.092 nan 8.210 nan 0.000 0.414 36 F N 1.074 121.126 119.950 0.171 0.000 2.186 36 F HA -0.163 4.364 4.527 0.000 0.000 0.299 36 F C 2.663 178.571 175.800 0.181 0.000 1.090 36 F CA 0.900 59.034 58.000 0.223 0.000 1.307 36 F CB -0.525 38.555 39.000 0.133 0.000 1.019 36 F HN 0.003 nan 8.300 nan 0.000 0.489 37 A N 1.026 124.020 122.820 0.289 0.000 1.873 37 A HA -0.142 4.178 4.320 0.000 0.000 0.215 37 A C 2.082 179.767 177.584 0.168 0.000 1.186 37 A CA 1.832 53.983 52.037 0.192 0.000 0.616 37 A CB -1.137 17.942 19.000 0.131 0.000 0.823 37 A HN 0.478 nan 8.150 nan 0.000 0.442 38 I N -2.637 118.035 120.570 0.171 0.000 2.394 38 I HA -0.109 4.062 4.170 0.000 0.000 0.251 38 I C 2.013 178.370 176.117 0.400 0.000 1.136 38 I CA 1.275 62.688 61.300 0.189 0.000 1.425 38 I CB -0.510 37.624 38.000 0.224 0.000 1.079 38 I HN 0.143 nan 8.210 nan 0.000 0.425 39 L N 1.657 123.114 121.223 0.390 0.000 2.056 39 L HA -0.133 4.207 4.340 0.000 0.000 0.207 39 L C 2.647 179.701 176.870 0.306 0.000 1.078 39 L CA 2.124 57.184 54.840 0.367 0.000 0.749 39 L CB -0.891 41.319 42.059 0.251 0.000 0.901 39 L HN 0.482 nan 8.230 nan 0.000 0.433 40 K N -1.366 119.203 120.400 0.281 0.000 2.152 40 K HA -0.266 4.054 4.320 0.000 0.000 0.206 40 K C 2.018 178.696 176.600 0.129 0.000 1.048 40 K CA 1.574 57.983 56.287 0.204 0.000 0.933 40 K CB -0.514 32.090 32.500 0.174 0.000 0.721 40 K HN 0.272 nan 8.250 nan 0.000 0.447 41 Q N 1.057 120.915 119.800 0.097 0.000 2.079 41 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 41 Q C 2.025 178.013 176.000 -0.021 0.000 0.974 41 Q CA 1.646 57.450 55.803 0.000 0.000 0.840 41 Q CB -0.228 28.464 28.738 -0.077 0.000 0.898 41 Q HN 0.535 nan 8.270 nan 0.000 0.430 42 H N -0.353 118.738 119.070 0.035 0.000 2.289 42 H HA -0.140 4.417 4.556 0.000 0.000 0.296 42 H C 1.806 177.137 175.328 0.005 0.000 1.091 42 H CA 1.754 57.813 56.048 0.017 0.000 1.274 42 H CB -0.362 29.404 29.762 0.008 0.000 1.364 42 H HN 0.503 nan 8.280 nan 0.000 0.490 43 A N 1.334 124.236 122.820 0.136 0.000 1.969 43 A HA -0.165 4.155 4.320 0.000 0.000 0.218 43 A C 2.421 180.031 177.584 0.043 0.000 1.169 43 A CA 1.613 53.687 52.037 0.061 0.000 0.635 43 A CB -0.394 18.638 19.000 0.053 0.000 0.810 43 A HN 0.411 nan 8.150 nan 0.000 0.445 44 K N 0.077 120.504 120.400 0.045 0.000 2.057 44 K HA -0.105 4.215 4.320 0.000 0.000 0.207 44 K C 1.707 178.317 176.600 0.017 0.000 1.049 44 K CA 1.737 58.040 56.287 0.027 0.000 0.931 44 K CB -0.283 32.231 32.500 0.023 0.000 0.714 44 K HN 0.351 nan 8.250 nan 0.000 0.440 45 S N -0.289 115.419 115.700 0.012 0.000 2.500 45 S HA 0.010 4.480 4.470 0.000 0.000 0.239 45 S C 1.252 175.861 174.600 0.016 0.000 0.989 45 S CA 0.953 59.158 58.200 0.008 0.000 0.951 45 S CB -0.083 63.117 63.200 -0.000 0.000 0.759 45 S HN 0.733 nan 8.310 nan 0.000 0.523 46 G N 1.782 110.594 108.800 0.020 0.000 2.194 46 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 46 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 46 G C -0.048 174.863 174.900 0.019 0.000 0.987 46 G CA 0.145 45.255 45.100 0.016 0.000 0.635 46 G HN 0.678 nan 8.290 nan 0.000 0.520 47 E N 1.332 121.553 120.200 0.035 0.000 2.398 47 E HA 0.380 4.730 4.350 0.000 0.000 0.263 47 E C -0.664 175.943 176.600 0.012 0.000 1.046 47 E CA -0.003 56.428 56.400 0.051 0.000 0.908 47 E CB 0.461 30.220 29.700 0.097 0.000 0.963 47 E HN 0.338 nan 8.360 nan 0.000 0.431 48 D N 2.435 122.830 120.400 -0.008 0.000 2.345 48 D HA 0.273 4.913 4.640 0.000 0.000 0.247 48 D C -0.443 175.699 176.300 -0.265 0.000 1.108 48 D CA 0.035 53.921 54.000 -0.190 0.000 0.894 48 D CB 0.854 41.559 40.800 -0.158 0.000 1.203 48 D HN 0.348 nan 8.370 nan 0.000 0.430 49 I N 2.146 122.440 120.570 -0.460 0.000 2.378 49 I HA 0.342 4.512 4.170 0.000 0.000 0.291 49 I C -0.914 174.860 176.117 -0.572 0.000 0.992 49 I CA -0.664 60.405 61.300 -0.385 0.000 1.154 49 I CB 0.738 38.557 38.000 -0.302 0.000 1.315 49 I HN 0.166 nan 8.210 nan 0.000 0.448 50 F N 3.734 123.619 119.950 -0.108 0.000 2.518 50 F HA 0.701 5.228 4.527 -0.000 0.000 0.323 50 F C 0.597 176.349 175.800 -0.080 0.000 1.129 50 F CA -0.564 57.392 58.000 -0.074 0.000 0.920 50 F CB 2.140 41.113 39.000 -0.046 0.000 1.160 50 F HN 0.384 nan 8.300 nan 0.000 0.440 51 G N 1.122 110.005 108.800 0.137 0.000 2.788 51 G HA2 0.712 4.672 3.960 0.000 0.000 0.293 51 G HA3 0.712 4.672 3.960 0.000 0.000 0.293 51 G C -1.950 173.011 174.900 0.102 0.000 1.305 51 G CA -0.729 44.419 45.100 0.080 0.000 1.005 51 G HN 0.536 nan 8.290 nan 0.000 0.496 52 D N -1.807 118.644 120.400 0.084 0.000 2.837 52 D HA 0.669 5.309 4.640 0.000 0.000 0.220 52 D C -0.117 176.226 176.300 0.073 0.000 1.236 52 D CA -0.348 53.697 54.000 0.074 0.000 0.838 52 D CB 1.378 42.224 40.800 0.077 0.000 1.647 52 D HN 1.063 nan 8.370 nan 0.000 0.486 53 G N -0.788 108.041 108.800 0.047 0.000 2.495 53 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 53 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 53 G C -1.681 173.205 174.900 -0.024 0.000 1.397 53 G CA -0.782 44.346 45.100 0.047 0.000 0.790 53 G HN 0.584 nan 8.290 nan 0.000 0.486 54 V N 0.416 120.293 119.914 -0.060 0.000 2.472 54 V HA 0.602 4.722 4.120 0.000 0.000 0.290 54 V C 0.256 176.284 176.094 -0.109 0.000 1.037 54 V CA -0.881 61.317 62.300 -0.171 0.000 0.908 54 V CB 1.347 32.927 31.823 -0.405 0.000 0.985 54 V HN 0.787 nan 8.190 nan 0.000 0.454 55 L N 3.368 124.524 121.223 -0.112 0.000 2.426 55 L HA 0.396 4.736 4.340 0.000 0.000 0.271 55 L C 0.246 177.076 176.870 -0.066 0.000 1.169 55 L CA 0.646 55.444 54.840 -0.070 0.000 0.836 55 L CB 0.620 42.631 42.059 -0.080 0.000 1.112 55 L HN 0.934 nan 8.230 nan 0.000 0.465 56 E N 5.482 125.667 120.200 -0.026 0.000 2.580 56 E HA 0.278 4.628 4.350 0.000 0.000 0.248 56 E C -0.797 175.771 176.600 -0.054 0.000 1.018 56 E CA -0.477 55.907 56.400 -0.027 0.000 0.775 56 E CB 0.527 30.233 29.700 0.011 0.000 1.378 56 E HN 0.677 nan 8.360 nan 0.000 0.401 57 I N 4.519 125.039 120.570 -0.084 0.000 2.815 57 I HA -0.039 4.131 4.170 0.000 0.000 0.291 57 I C 0.527 176.553 176.117 -0.152 0.000 1.209 57 I CA 0.511 61.735 61.300 -0.126 0.000 1.431 57 I CB 0.352 38.300 38.000 -0.087 0.000 1.351 57 I HN 0.485 nan 8.210 nan 0.000 0.585 58 L N 4.556 125.618 121.223 -0.268 0.000 2.391 58 L HA 0.277 4.617 4.340 0.000 0.000 0.266 58 L C 1.100 177.862 176.870 -0.179 0.000 1.035 58 L CA -0.702 53.974 54.840 -0.273 0.000 0.877 58 L CB 0.641 42.380 42.059 -0.533 0.000 1.504 58 L HN 0.534 nan 8.230 nan 0.000 0.503 59 Q N -0.224 119.505 119.800 -0.118 0.000 2.123 59 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 59 Q C 0.574 176.585 176.000 0.017 0.000 0.966 59 Q CA 1.271 57.057 55.803 -0.028 0.000 0.845 59 Q CB 0.309 29.053 28.738 0.010 0.000 0.907 59 Q HN 0.500 nan 8.270 nan 0.000 0.439 60 D N -1.406 119.027 120.400 0.056 0.000 2.324 60 D HA 0.070 4.710 4.640 0.000 0.000 0.235 60 D C 0.897 177.338 176.300 0.235 0.000 1.095 60 D CA 0.900 55.034 54.000 0.224 0.000 0.871 60 D CB 0.508 41.621 40.800 0.521 0.000 0.906 60 D HN 0.483 nan 8.370 nan 0.000 0.522 61 G N 0.935 109.780 108.800 0.076 0.000 2.253 61 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 61 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 61 G C 0.334 175.270 174.900 0.058 0.000 0.998 61 G CA 0.294 45.432 45.100 0.065 0.000 0.621 61 G HN 0.444 nan 8.290 nan 0.000 0.524 62 F N 0.716 120.626 119.950 -0.067 0.000 2.403 62 F HA 0.859 5.386 4.527 0.000 0.000 0.326 62 F C 0.596 176.269 175.800 -0.212 0.000 1.081 62 F CA -0.608 57.280 58.000 -0.186 0.000 1.041 62 F CB 1.515 40.371 39.000 -0.240 0.000 1.234 62 F HN 0.400 nan 8.300 nan 0.000 0.503 63 G N 0.738 109.305 108.800 -0.389 0.000 2.949 63 G HA2 0.672 4.632 3.960 0.000 0.000 0.285 63 G HA3 0.672 4.632 3.960 0.000 0.000 0.285 63 G C -2.155 172.481 174.900 -0.439 0.000 1.395 63 G CA -0.947 43.927 45.100 -0.377 0.000 0.901 63 G HN 0.624 nan 8.290 nan 0.000 0.519 64 F N -1.645 118.246 119.950 -0.098 0.000 2.740 64 F HA 0.720 5.247 4.527 -0.000 0.000 0.357 64 F C -0.147 175.632 175.800 -0.035 0.000 1.141 64 F CA -0.782 57.200 58.000 -0.030 0.000 1.044 64 F CB 2.072 41.056 39.000 -0.027 0.000 1.430 64 F HN 0.097 nan 8.300 nan 0.000 0.518 65 L N 2.884 124.259 121.223 0.253 0.000 2.427 65 L HA 0.482 4.822 4.340 0.000 0.000 0.264 65 L C -0.776 176.169 176.870 0.125 0.000 0.989 65 L CA -0.823 54.092 54.840 0.125 0.000 0.865 65 L CB 0.928 43.045 42.059 0.097 0.000 1.209 65 L HN 0.387 nan 8.230 nan 0.000 0.430 66 R N 1.260 121.817 120.500 0.094 0.000 2.543 66 R HA 0.600 4.940 4.340 0.000 0.000 0.268 66 R C 0.148 176.559 176.300 0.185 0.000 1.067 66 R CA -0.628 55.539 56.100 0.112 0.000 1.142 66 R CB 1.374 31.743 30.300 0.116 0.000 1.110 66 R HN 0.607 nan 8.270 nan 0.000 0.549 67 S N -1.147 114.663 115.700 0.184 0.000 2.578 67 S HA 0.513 4.983 4.470 0.000 0.000 0.301 67 S C 0.895 175.576 174.600 0.135 0.000 1.091 67 S CA -0.316 58.001 58.200 0.195 0.000 1.032 67 S CB 1.998 65.258 63.200 0.100 0.000 1.064 67 S HN 0.592 nan 8.310 nan 0.000 0.508 68 A N 1.154 124.001 122.820 0.045 0.000 2.019 68 A HA -0.103 4.217 4.320 0.000 0.000 0.219 68 A C 1.784 179.199 177.584 -0.281 0.000 1.164 68 A CA 1.830 53.591 52.037 -0.460 0.000 0.644 68 A CB -1.177 17.672 19.000 -0.252 0.000 0.805 68 A HN 0.981 nan 8.150 nan 0.000 0.449 69 D N -0.002 120.332 120.400 -0.109 0.000 2.191 69 D HA -0.153 4.487 4.640 0.000 0.000 0.195 69 D C 1.364 177.606 176.300 -0.096 0.000 1.003 69 D CA 1.805 55.759 54.000 -0.077 0.000 0.867 69 D CB -0.060 40.724 40.800 -0.025 0.000 0.926 69 D HN 0.325 nan 8.370 nan 0.000 0.450 70 S N -1.234 114.404 115.700 -0.103 0.000 2.525 70 S HA 0.310 4.780 4.470 0.000 0.000 0.242 70 S C -0.037 174.487 174.600 -0.127 0.000 1.164 70 S CA 0.360 58.506 58.200 -0.090 0.000 1.154 70 S CB -0.641 62.530 63.200 -0.048 0.000 0.875 70 S HN 0.188 nan 8.310 nan 0.000 0.482 71 S N 0.887 116.444 115.700 -0.239 0.000 3.521 71 S HA -0.217 4.253 4.470 0.000 0.000 0.328 71 S C -0.143 174.333 174.600 -0.208 0.000 1.165 71 S CA 1.089 59.117 58.200 -0.286 0.000 0.941 71 S CB -2.146 60.979 63.200 -0.125 0.000 0.951 71 S HN 0.913 nan 8.310 nan 0.000 0.539 72 Y N -3.770 116.520 120.300 -0.018 0.000 3.689 72 Y HA -0.196 4.354 4.550 -0.000 0.000 0.221 72 Y C 0.390 176.268 175.900 -0.036 0.000 1.247 72 Y CA 0.304 58.391 58.100 -0.022 0.000 1.671 72 Y CB -2.223 36.228 38.460 -0.015 0.000 1.521 72 Y HN 0.407 nan 8.280 nan 0.000 0.632 73 L N -0.524 120.732 121.223 0.055 0.000 2.421 73 L HA 0.863 5.203 4.340 0.000 0.000 0.267 73 L C 0.873 177.712 176.870 -0.053 0.000 1.036 73 L CA -0.884 53.954 54.840 -0.004 0.000 0.829 73 L CB 0.339 42.381 42.059 -0.028 0.000 1.437 73 L HN 0.188 nan 8.230 nan 0.000 0.488 74 A N 0.135 122.895 122.820 -0.100 0.000 2.526 74 A HA 0.468 4.788 4.320 0.000 0.000 0.267 74 A C 0.369 177.860 177.584 -0.156 0.000 1.095 74 A CA 0.500 52.426 52.037 -0.184 0.000 0.775 74 A CB -1.364 17.527 19.000 -0.181 0.000 1.036 74 A HN 0.669 nan 8.150 nan 0.000 0.510 75 G N 2.919 111.607 108.800 -0.187 0.000 2.379 75 G HA2 0.549 4.509 3.960 0.000 0.000 0.327 75 G HA3 0.549 4.509 3.960 0.000 0.000 0.327 75 G C -1.967 172.819 174.900 -0.189 0.000 1.145 75 G CA -1.521 43.511 45.100 -0.114 0.000 0.905 75 G HN 0.384 nan 8.290 nan 0.000 0.466 76 P HA 0.054 nan 4.420 nan 0.000 0.239 76 P C 0.165 177.554 177.300 0.149 0.000 1.184 76 P CA 0.782 63.907 63.100 0.042 0.000 0.760 76 P CB 0.477 32.273 31.700 0.160 0.000 0.884 77 D N -1.654 118.838 120.400 0.152 0.000 2.501 77 D HA 0.083 4.723 4.640 0.000 0.000 0.224 77 D C 0.156 176.625 176.300 0.283 0.000 1.202 77 D CA -0.052 54.156 54.000 0.346 0.000 0.829 77 D CB -0.070 40.972 40.800 0.403 0.000 1.023 77 D HN 0.094 nan 8.370 nan 0.000 0.499 78 D N 0.486 120.939 120.400 0.088 0.000 2.384 78 D HA 0.225 4.865 4.640 0.000 0.000 0.244 78 D C 0.534 177.047 176.300 0.354 0.000 1.251 78 D CA 0.067 54.153 54.000 0.143 0.000 0.961 78 D CB 1.402 42.181 40.800 -0.035 0.000 1.116 78 D HN 0.026 nan 8.370 nan 0.000 0.484 79 I N 1.030 121.843 120.570 0.404 0.000 2.410 79 I HA 0.089 4.259 4.170 0.000 0.000 0.286 79 I C -0.487 175.832 176.117 0.338 0.000 1.009 79 I CA -1.031 60.512 61.300 0.405 0.000 1.111 79 I CB 1.271 39.438 38.000 0.278 0.000 1.262 79 I HN 0.265 nan 8.210 nan 0.000 0.443 80 Y N 7.347 127.768 120.300 0.202 0.000 2.805 80 Y HA 0.144 4.694 4.550 0.000 0.000 0.337 80 Y C -0.561 175.317 175.900 -0.036 0.000 1.252 80 Y CA 0.420 58.473 58.100 -0.078 0.000 1.515 80 Y CB 0.595 39.059 38.460 0.006 0.000 1.305 80 Y HN 0.257 nan 8.280 nan 0.000 0.600 81 V N 6.962 126.395 119.914 -0.803 0.000 2.409 81 V HA 0.178 4.298 4.120 0.000 0.000 0.290 81 V C -0.514 175.191 176.094 -0.648 0.000 1.017 81 V CA -0.706 61.312 62.300 -0.469 0.000 0.841 81 V CB 1.255 32.931 31.823 -0.245 0.000 1.003 81 V HN 0.928 nan 8.190 nan 0.000 0.426 82 S N 5.504 121.031 115.700 -0.288 0.000 2.563 82 S HA 0.116 4.586 4.470 0.000 0.000 0.294 82 S C -1.461 173.108 174.600 -0.053 0.000 1.279 82 S CA -0.397 57.769 58.200 -0.057 0.000 1.069 82 S CB 0.732 64.018 63.200 0.144 0.000 0.828 82 S HN 0.563 nan 8.310 nan 0.000 0.497 83 P HA -0.102 nan 4.420 nan 0.000 0.217 83 P C 1.418 178.739 177.300 0.035 0.000 1.148 83 P CA 1.359 64.481 63.100 0.038 0.000 0.828 83 P CB -0.115 31.636 31.700 0.086 0.000 0.783 84 S N -0.400 115.325 115.700 0.043 0.000 2.356 84 S HA -0.224 4.246 4.470 0.000 0.000 0.223 84 S C 1.967 176.590 174.600 0.039 0.000 1.032 84 S CA 1.276 59.496 58.200 0.033 0.000 1.005 84 S CB -0.978 62.243 63.200 0.036 0.000 0.867 84 S HN 0.303 nan 8.310 nan 0.000 0.449 85 Q N 0.537 120.384 119.800 0.078 0.000 2.181 85 Q HA -0.061 4.279 4.340 0.000 0.000 0.205 85 Q C 2.062 178.186 176.000 0.207 0.000 0.980 85 Q CA 1.294 57.199 55.803 0.171 0.000 0.862 85 Q CB -0.403 28.440 28.738 0.174 0.000 0.905 85 Q HN 0.549 nan 8.270 nan 0.000 0.429 86 I N 0.042 120.673 120.570 0.101 0.000 2.202 86 I HA -0.253 3.918 4.170 0.000 0.000 0.242 86 I C 2.086 178.245 176.117 0.070 0.000 1.091 86 I CA 1.117 62.467 61.300 0.084 0.000 1.368 86 I CB -0.178 37.837 38.000 0.024 0.000 1.058 86 I HN 0.120 nan 8.210 nan 0.000 0.410 87 R N 0.251 120.771 120.500 0.033 0.000 2.235 87 R HA -0.057 4.283 4.340 0.000 0.000 0.213 87 R C 2.310 178.587 176.300 -0.039 0.000 1.059 87 R CA 0.655 56.757 56.100 0.004 0.000 0.997 87 R CB -0.182 30.118 30.300 -0.001 0.000 0.884 87 R HN 0.363 nan 8.270 nan 0.000 0.462 88 R N -0.062 120.389 120.500 -0.082 0.000 2.055 88 R HA -0.008 4.332 4.340 0.000 0.000 0.228 88 R C 1.262 177.340 176.300 -0.372 0.000 1.143 88 R CA 1.361 57.284 56.100 -0.295 0.000 0.945 88 R CB -0.058 29.946 30.300 -0.493 0.000 0.841 88 R HN 0.129 nan 8.270 nan 0.000 0.429 89 F N 0.824 120.780 119.950 0.010 0.000 2.765 89 F HA 0.179 4.706 4.527 -0.000 0.000 0.302 89 F C 0.056 175.862 175.800 0.010 0.000 1.111 89 F CA -0.284 57.724 58.000 0.013 0.000 1.359 89 F CB -0.091 38.918 39.000 0.016 0.000 1.097 89 F HN 0.018 nan 8.300 nan 0.000 0.577 90 N N 0.719 119.496 118.700 0.127 0.000 2.735 90 N HA -0.212 4.528 4.740 0.000 0.000 0.248 90 N C -0.342 175.222 175.510 0.090 0.000 1.083 90 N CA 0.377 53.477 53.050 0.082 0.000 0.703 90 N CB -1.942 36.582 38.487 0.061 0.000 1.005 90 N HN 0.276 nan 8.380 nan 0.000 0.550 91 L N -0.739 120.551 121.223 0.112 0.000 2.479 91 L HA 0.261 4.601 4.340 0.000 0.000 0.270 91 L C 1.137 178.016 176.870 0.015 0.000 1.236 91 L CA 0.400 55.277 54.840 0.061 0.000 0.823 91 L CB 0.422 42.514 42.059 0.055 0.000 1.098 91 L HN 0.292 nan 8.230 nan 0.000 0.500 92 R N -0.970 119.519 120.500 -0.019 0.000 2.764 92 R HA 0.329 4.669 4.340 0.000 0.000 0.270 92 R C -1.130 175.133 176.300 -0.062 0.000 1.014 92 R CA -0.669 55.410 56.100 -0.035 0.000 0.904 92 R CB 1.844 32.126 30.300 -0.030 0.000 1.236 92 R HN 0.610 nan 8.270 nan 0.000 0.466 93 T N 1.012 115.527 114.554 -0.065 0.000 2.933 93 T HA 0.258 4.608 4.350 0.000 0.000 0.306 93 T C 1.094 175.729 174.700 -0.107 0.000 1.045 93 T CA 1.396 63.448 62.100 -0.080 0.000 1.143 93 T CB 0.728 69.557 68.868 -0.065 0.000 1.003 93 T HN 0.857 nan 8.240 nan 0.000 0.540 94 G N 2.776 111.493 108.800 -0.138 0.000 2.232 94 G HA2 -0.207 3.753 3.960 0.000 0.000 0.226 94 G HA3 -0.207 3.753 3.960 0.000 0.000 0.226 94 G C -0.169 174.609 174.900 -0.203 0.000 0.996 94 G CA -0.333 44.656 45.100 -0.186 0.000 0.626 94 G HN 0.698 nan 8.290 nan 0.000 0.509 95 D N 2.772 123.071 120.400 -0.167 0.000 2.412 95 D HA 0.445 5.085 4.640 0.000 0.000 0.257 95 D C 1.238 177.423 176.300 -0.192 0.000 1.217 95 D CA 1.097 54.990 54.000 -0.178 0.000 0.897 95 D CB 0.834 41.556 40.800 -0.129 0.000 1.132 95 D HN 0.514 nan 8.370 nan 0.000 0.493 96 T N 0.669 115.075 114.554 -0.247 0.000 2.919 96 T HA 0.556 4.906 4.350 0.000 0.000 0.302 96 T C 0.591 175.173 174.700 -0.196 0.000 1.031 96 T CA -0.587 61.365 62.100 -0.246 0.000 1.127 96 T CB 0.556 69.201 68.868 -0.373 0.000 0.952 96 T HN 0.270 nan 8.240 nan 0.000 0.540 97 I N 1.149 121.643 120.570 -0.128 0.000 2.775 97 I HA 0.423 4.593 4.170 0.000 0.000 0.295 97 I C -0.233 175.867 176.117 -0.029 0.000 1.287 97 I CA -1.063 60.182 61.300 -0.091 0.000 1.029 97 I CB 2.567 40.508 38.000 -0.099 0.000 1.282 97 I HN 0.854 nan 8.210 nan 0.000 0.426 98 S N 2.635 118.332 115.700 -0.005 0.000 2.689 98 S HA 1.051 5.521 4.470 0.000 0.000 0.306 98 S C -0.226 174.424 174.600 0.083 0.000 1.104 98 S CA -0.539 57.693 58.200 0.054 0.000 0.973 98 S CB 2.477 65.711 63.200 0.057 0.000 1.121 98 S HN 1.349 nan 8.310 nan 0.000 0.523 99 G N -0.029 108.890 108.800 0.200 0.000 2.336 99 G HA2 0.324 4.284 3.960 0.000 0.000 0.300 99 G HA3 0.324 4.284 3.960 0.000 0.000 0.300 99 G C -1.807 173.264 174.900 0.285 0.000 1.375 99 G CA -1.033 44.218 45.100 0.251 0.000 0.885 99 G HN 0.788 nan 8.290 nan 0.000 0.599 100 K N -0.224 120.228 120.400 0.086 0.000 2.118 100 K HA 0.746 5.066 4.320 0.000 0.000 0.264 100 K C 0.615 177.125 176.600 -0.151 0.000 1.000 100 K CA -0.639 55.450 56.287 -0.329 0.000 0.929 100 K CB 0.665 32.887 32.500 -0.463 0.000 1.021 100 K HN 0.667 nan 8.250 nan 0.000 0.463 101 I N -0.958 119.493 120.570 -0.198 0.000 3.516 101 I HA 0.639 4.809 4.170 0.000 0.000 0.302 101 I C -1.430 174.655 176.117 -0.053 0.000 1.143 101 I CA -1.561 59.695 61.300 -0.073 0.000 1.003 101 I CB 2.035 39.995 38.000 -0.066 0.000 1.347 101 I HN 0.668 nan 8.210 nan 0.000 0.486 102 R N 0.119 120.658 120.500 0.065 0.000 2.548 102 R HA 0.658 4.998 4.340 0.000 0.000 0.280 102 R C -3.236 173.252 176.300 0.312 0.000 1.061 102 R CA -1.520 54.649 56.100 0.116 0.000 0.915 102 R CB 1.161 31.511 30.300 0.083 0.000 1.210 102 R HN 0.276 nan 8.270 nan 0.000 0.442 103 P HA 0.094 nan 4.420 nan 0.000 0.268 103 P C -2.339 175.061 177.300 0.167 0.000 1.208 103 P CA -0.769 62.634 63.100 0.506 0.000 0.777 103 P CB 0.118 32.058 31.700 0.400 0.000 0.875 104 P HA 0.310 nan 4.420 nan 0.000 0.276 104 P C -0.982 176.261 177.300 -0.095 0.000 1.252 104 P CA -0.248 62.793 63.100 -0.099 0.000 0.802 104 P CB 0.937 32.501 31.700 -0.226 0.000 1.035 105 K N -0.319 120.024 120.400 -0.095 0.000 2.395 105 K HA 0.369 4.689 4.320 0.000 0.000 0.247 105 K C -0.365 176.173 176.600 -0.104 0.000 0.973 105 K CA -0.946 55.292 56.287 -0.082 0.000 0.828 105 K CB 1.005 33.471 32.500 -0.056 0.000 1.272 105 K HN 0.388 nan 8.250 nan 0.000 0.439 106 E N 0.364 120.509 120.200 -0.092 0.000 2.604 106 E HA 0.067 4.417 4.350 0.000 0.000 0.267 106 E C 0.516 177.054 176.600 -0.104 0.000 0.970 106 E CA 1.782 58.123 56.400 -0.098 0.000 0.956 106 E CB -0.009 29.646 29.700 -0.076 0.000 0.939 106 E HN 0.679 nan 8.360 nan 0.000 0.465 107 G N 2.973 111.703 108.800 -0.116 0.000 2.132 107 G HA2 -0.202 3.759 3.960 0.000 0.000 0.234 107 G HA3 -0.202 3.759 3.960 0.000 0.000 0.234 107 G C -0.502 174.305 174.900 -0.156 0.000 0.989 107 G CA 0.197 45.225 45.100 -0.121 0.000 0.676 107 G HN 0.497 nan 8.290 nan 0.000 0.522 108 E N -1.036 119.054 120.200 -0.183 0.000 2.275 108 E HA 0.444 4.794 4.350 0.000 0.000 0.270 108 E C 0.780 177.193 176.600 -0.311 0.000 0.882 108 E CA -0.886 55.379 56.400 -0.225 0.000 0.758 108 E CB 1.552 31.136 29.700 -0.194 0.000 1.195 108 E HN 0.228 nan 8.360 nan 0.000 0.419 109 R N 0.958 121.196 120.500 -0.437 0.000 2.103 109 R HA 0.144 4.484 4.340 0.000 0.000 0.212 109 R C 0.083 175.854 176.300 -0.881 0.000 1.107 109 R CA 0.911 56.534 56.100 -0.795 0.000 1.025 109 R CB 0.415 29.976 30.300 -1.232 0.000 0.929 109 R HN 0.393 nan 8.270 nan 0.000 0.456 110 Y N -1.783 118.481 120.300 -0.059 0.000 2.662 110 Y HA 0.338 4.888 4.550 0.000 0.000 0.335 110 Y C 0.179 176.051 175.900 -0.048 0.000 1.066 110 Y CA -1.722 56.332 58.100 -0.076 0.000 1.116 110 Y CB 0.079 38.639 38.460 0.166 0.000 1.308 110 Y HN -0.262 nan 8.280 nan 0.000 0.502 111 F N 0.763 120.885 119.950 0.286 0.000 2.579 111 F HA 0.368 4.895 4.527 -0.000 0.000 0.311 111 F C 0.569 176.503 175.800 0.224 0.000 1.272 111 F CA 0.278 58.399 58.000 0.202 0.000 1.335 111 F CB 0.017 39.138 39.000 0.202 0.000 1.191 111 F HN 0.487 nan 8.300 nan 0.000 0.575 112 A N 1.096 124.173 122.820 0.428 0.000 2.455 112 A HA 0.581 4.901 4.320 0.000 0.000 0.300 112 A C -1.598 176.129 177.584 0.239 0.000 1.040 112 A CA -0.797 51.435 52.037 0.324 0.000 0.697 112 A CB 1.157 20.287 19.000 0.218 0.000 1.265 112 A HN 0.655 nan 8.150 nan 0.000 0.407 113 L N 3.073 124.426 121.223 0.217 0.000 2.500 113 L HA 0.268 4.608 4.340 0.000 0.000 0.272 113 L C 0.718 177.659 176.870 0.118 0.000 1.149 113 L CA 0.263 55.185 54.840 0.135 0.000 0.897 113 L CB 0.176 42.297 42.059 0.103 0.000 1.178 113 L HN 0.848 nan 8.230 nan 0.000 0.473 114 L N 4.115 125.384 121.223 0.076 0.000 2.056 114 L HA 0.183 4.523 4.340 0.000 0.000 0.202 114 L C 0.530 177.445 176.870 0.074 0.000 1.086 114 L CA 0.790 55.667 54.840 0.062 0.000 0.758 114 L CB 0.144 42.213 42.059 0.016 0.000 0.912 114 L HN 0.630 nan 8.230 nan 0.000 0.446 115 K N -0.960 119.481 120.400 0.067 0.000 2.427 115 K HA 0.334 4.654 4.320 0.000 0.000 0.252 115 K C -1.270 175.383 176.600 0.087 0.000 0.931 115 K CA -0.594 55.748 56.287 0.092 0.000 0.793 115 K CB 2.715 35.270 32.500 0.091 0.000 1.211 115 K HN -0.100 nan 8.250 nan 0.000 0.426 116 V N 3.191 123.142 119.914 0.062 0.000 2.924 116 V HA 0.094 4.214 4.120 0.000 0.000 0.305 116 V C -0.184 175.907 176.094 -0.006 0.000 1.073 116 V CA 0.491 62.767 62.300 -0.039 0.000 1.098 116 V CB 0.974 32.627 31.823 -0.284 0.000 1.000 116 V HN 0.840 nan 8.190 nan 0.000 0.484 117 N N 2.524 121.211 118.700 -0.021 0.000 2.994 117 N HA 0.286 5.026 4.740 0.000 0.000 0.216 117 N C -0.455 175.032 175.510 -0.038 0.000 1.166 117 N CA -0.020 53.032 53.050 0.004 0.000 1.155 117 N CB 0.061 38.566 38.487 0.030 0.000 1.489 117 N HN 0.778 nan 8.380 nan 0.000 0.556 118 E N 0.702 120.889 120.200 -0.021 0.000 2.187 118 E HA 0.436 4.787 4.350 0.000 0.000 0.268 118 E C -1.318 175.268 176.600 -0.025 0.000 0.896 118 E CA -0.399 56.001 56.400 -0.001 0.000 0.766 118 E CB 2.269 32.014 29.700 0.075 0.000 1.142 118 E HN -0.118 nan 8.360 nan 0.000 0.408 119 V N 5.287 125.176 119.914 -0.041 0.000 2.350 119 V HA 0.104 4.224 4.120 0.000 0.000 0.276 119 V C -0.150 176.002 176.094 0.096 0.000 1.028 119 V CA -0.495 61.778 62.300 -0.045 0.000 0.860 119 V CB 1.029 32.800 31.823 -0.088 0.000 0.990 119 V HN 0.819 nan 8.190 nan 0.000 0.453 120 N N 5.512 124.166 118.700 -0.077 0.000 2.740 120 N HA -0.229 4.511 4.740 0.000 0.000 0.248 120 N C -0.044 175.544 175.510 0.130 0.000 1.062 120 N CA 0.838 53.801 53.050 -0.144 0.000 0.704 120 N CB -1.095 37.211 38.487 -0.301 0.000 0.968 120 N HN 0.677 nan 8.380 nan 0.000 0.547 121 F N -2.745 117.263 119.950 0.097 0.000 3.074 121 F HA -0.257 4.270 4.527 0.000 0.000 0.289 121 F C 0.663 176.460 175.800 -0.006 0.000 0.863 121 F CA 0.937 58.963 58.000 0.043 0.000 1.121 121 F CB -1.723 37.308 39.000 0.052 0.000 1.169 121 F HN 0.321 nan 8.300 nan 0.000 0.570 122 D N -0.851 119.626 120.400 0.129 0.000 2.615 122 D HA 0.413 5.053 4.640 0.000 0.000 0.267 122 D C -0.736 175.546 176.300 -0.030 0.000 1.236 122 D CA -0.820 53.163 54.000 -0.029 0.000 0.839 122 D CB 1.216 41.855 40.800 -0.269 0.000 1.380 122 D HN -0.020 nan 8.370 nan 0.000 0.433 123 K N 1.771 122.146 120.400 -0.042 0.000 2.416 123 K HA 0.204 4.524 4.320 0.000 0.000 0.283 123 K C -1.725 174.870 176.600 -0.009 0.000 1.037 123 K CA -0.917 55.359 56.287 -0.017 0.000 0.995 123 K CB 0.698 33.199 32.500 0.002 0.000 0.938 123 K HN 0.156 nan 8.250 nan 0.000 0.475 124 P HA -0.218 nan 4.420 nan 0.000 0.217 124 P C 0.333 177.788 177.300 0.258 0.000 1.148 124 P CA 1.301 64.371 63.100 -0.051 0.000 0.828 124 P CB 0.297 31.677 31.700 -0.535 0.000 0.783 125 E N -0.547 119.793 120.200 0.235 0.000 2.038 125 E HA -0.173 4.177 4.350 0.000 0.000 0.195 125 E C 1.869 178.541 176.600 0.120 0.000 1.000 125 E CA 1.300 57.817 56.400 0.195 0.000 0.803 125 E CB -0.892 28.882 29.700 0.124 0.000 0.750 125 E HN 0.299 nan 8.360 nan 0.000 0.448 126 N N 0.601 119.340 118.700 0.066 0.000 2.223 126 N HA -0.123 4.617 4.740 0.000 0.000 0.185 126 N C 1.694 177.223 175.510 0.032 0.000 1.016 126 N CA 1.270 54.336 53.050 0.026 0.000 0.863 126 N CB -0.372 38.104 38.487 -0.018 0.000 0.983 126 N HN 0.181 nan 8.380 nan 0.000 0.429 127 A N 1.499 124.351 122.820 0.053 0.000 1.902 127 A HA -0.133 4.187 4.320 0.000 0.000 0.217 127 A C 2.280 179.944 177.584 0.133 0.000 1.181 127 A CA 1.481 53.584 52.037 0.110 0.000 0.623 127 A CB -0.469 18.661 19.000 0.217 0.000 0.818 127 A HN 0.176 nan 8.150 nan 0.000 0.443 128 R N 0.327 120.907 120.500 0.133 0.000 2.280 128 R HA 0.011 4.351 4.340 0.000 0.000 0.207 128 R C 1.438 177.779 176.300 0.068 0.000 1.043 128 R CA 1.475 57.639 56.100 0.106 0.000 1.006 128 R CB -0.822 29.544 30.300 0.110 0.000 0.885 128 R HN 0.723 nan 8.270 nan 0.000 0.467 129 N N -0.499 118.237 118.700 0.060 0.000 2.207 129 N HA -0.042 4.698 4.740 0.000 0.000 0.182 129 N C 0.119 175.648 175.510 0.031 0.000 1.020 129 N CA 0.713 53.785 53.050 0.037 0.000 0.858 129 N CB 0.125 38.629 38.487 0.028 0.000 0.991 129 N HN 0.070 nan 8.380 nan 0.000 0.427 130 K N 0.800 121.224 120.400 0.039 0.000 2.188 130 K HA 0.145 4.465 4.320 0.000 0.000 0.246 130 K C -0.083 176.537 176.600 0.033 0.000 1.026 130 K CA -0.091 56.217 56.287 0.034 0.000 0.871 130 K CB 0.656 33.190 32.500 0.056 0.000 1.042 130 K HN 0.037 nan 8.250 nan 0.000 0.509 131 I N 2.100 122.680 120.570 0.016 0.000 2.472 131 I HA 0.063 4.233 4.170 0.000 0.000 0.290 131 I C 0.200 176.325 176.117 0.014 0.000 1.016 131 I CA -0.452 60.853 61.300 0.008 0.000 1.348 131 I CB 0.708 38.698 38.000 -0.016 0.000 1.417 131 I HN 0.411 nan 8.210 nan 0.000 0.521 132 L N 5.755 126.995 121.223 0.029 0.000 2.472 132 L HA -0.097 4.243 4.340 0.000 0.000 0.273 132 L C 0.896 177.806 176.870 0.068 0.000 1.254 132 L CA 0.544 55.419 54.840 0.059 0.000 0.823 132 L CB 0.165 42.261 42.059 0.062 0.000 1.096 132 L HN 0.661 nan 8.230 nan 0.000 0.521 133 F N 0.322 120.251 119.950 -0.035 0.000 2.163 133 F HA -0.164 4.363 4.527 0.000 0.000 0.297 133 F C 2.140 177.913 175.800 -0.045 0.000 1.094 133 F CA 1.277 59.249 58.000 -0.047 0.000 1.290 133 F CB 0.239 39.201 39.000 -0.064 0.000 1.017 133 F HN 0.543 nan 8.300 nan 0.000 0.483 134 E N 0.286 120.667 120.200 0.303 0.000 2.268 134 E HA -0.178 4.172 4.350 0.000 0.000 0.195 134 E C 1.364 178.017 176.600 0.088 0.000 0.995 134 E CA 1.426 57.941 56.400 0.191 0.000 0.836 134 E CB -0.541 29.220 29.700 0.101 0.000 0.763 134 E HN 0.620 nan 8.360 nan 0.000 0.491 135 N N -0.141 118.588 118.700 0.048 0.000 2.416 135 N HA 0.050 4.790 4.740 0.000 0.000 0.177 135 N C 0.061 175.551 175.510 -0.033 0.000 1.036 135 N CA -0.200 52.853 53.050 0.006 0.000 0.901 135 N CB 0.095 38.583 38.487 0.002 0.000 0.976 135 N HN 0.049 nan 8.380 nan 0.000 0.444 136 L N 1.246 122.421 121.223 -0.080 0.000 2.503 136 L HA -0.024 4.316 4.340 0.000 0.000 0.287 136 L C 0.282 177.089 176.870 -0.106 0.000 1.252 136 L CA 0.437 55.190 54.840 -0.146 0.000 0.835 136 L CB 0.114 41.982 42.059 -0.318 0.000 1.099 136 L HN 0.087 nan 8.230 nan 0.000 0.516 137 T N 2.376 116.865 114.554 -0.107 0.000 2.756 137 T HA 0.395 4.745 4.350 0.000 0.000 0.290 137 T C -2.407 172.232 174.700 -0.102 0.000 0.985 137 T CA -1.143 60.907 62.100 -0.084 0.000 0.955 137 T CB 1.443 70.274 68.868 -0.063 0.000 0.930 137 T HN 0.306 nan 8.240 nan 0.000 0.451 138 P HA 0.563 nan 4.420 nan 0.000 0.288 138 P C -0.888 176.335 177.300 -0.129 0.000 1.267 138 P CA -0.584 62.445 63.100 -0.119 0.000 0.815 138 P CB 0.857 32.488 31.700 -0.115 0.000 0.989 139 L N 1.754 122.898 121.223 -0.131 0.000 2.257 139 L HA 0.519 4.859 4.340 0.000 0.000 0.257 139 L C 0.357 177.126 176.870 -0.168 0.000 1.033 139 L CA -1.177 53.587 54.840 -0.126 0.000 0.835 139 L CB 0.825 42.856 42.059 -0.047 0.000 1.398 139 L HN 0.361 nan 8.230 nan 0.000 0.429 140 H N 0.055 119.109 119.070 -0.028 0.000 2.707 140 H HA 0.359 4.915 4.556 -0.000 0.000 0.359 140 H C 0.269 175.580 175.328 -0.028 0.000 1.113 140 H CA 0.271 56.304 56.048 -0.025 0.000 1.422 140 H CB 0.854 30.607 29.762 -0.015 0.000 1.443 140 H HN 0.717 nan 8.280 nan 0.000 0.591 141 A N 2.601 125.473 122.820 0.087 0.000 2.598 141 A HA -0.159 4.161 4.320 0.000 0.000 0.239 141 A C 0.591 178.194 177.584 0.031 0.000 1.032 141 A CA 0.691 52.746 52.037 0.031 0.000 0.760 141 A CB -0.118 18.894 19.000 0.020 0.000 0.946 141 A HN 1.005 nan 8.150 nan 0.000 0.512 142 N N 0.189 118.893 118.700 0.007 0.000 2.607 142 N HA 0.067 4.807 4.740 0.000 0.000 0.207 142 N C 0.578 176.088 175.510 0.000 0.000 1.040 142 N CA 0.600 53.654 53.050 0.006 0.000 0.947 142 N CB 0.215 38.702 38.487 -0.001 0.000 1.293 142 N HN 0.615 nan 8.380 nan 0.000 0.446 143 S N 0.811 116.505 115.700 -0.009 0.000 2.513 143 S HA 0.309 4.779 4.470 0.000 0.000 0.276 143 S C -0.204 174.386 174.600 -0.018 0.000 1.254 143 S CA -0.602 57.594 58.200 -0.007 0.000 1.053 143 S CB 0.638 63.833 63.200 -0.008 0.000 0.958 143 S HN 0.146 nan 8.310 nan 0.000 0.491 144 R N 4.000 124.500 120.500 -0.000 0.000 2.490 144 R HA 0.393 4.733 4.340 0.000 0.000 0.278 144 R C -0.753 175.541 176.300 -0.011 0.000 1.069 144 R CA -0.068 56.032 56.100 -0.000 0.000 1.080 144 R CB 0.271 30.582 30.300 0.019 0.000 1.030 144 R HN 0.723 nan 8.270 nan 0.000 0.491 145 L N 5.198 126.394 121.223 -0.046 0.000 2.426 145 L HA 0.397 4.737 4.340 0.000 0.000 0.255 145 L C 0.432 177.368 176.870 0.109 0.000 1.080 145 L CA -0.980 53.794 54.840 -0.110 0.000 0.960 145 L CB 0.644 42.530 42.059 -0.288 0.000 1.326 145 L HN 0.652 nan 8.230 nan 0.000 0.441 149 R N -0.311 120.150 120.500 -0.065 0.000 2.771 149 R HA 0.499 4.839 4.340 0.000 0.000 0.274 149 R C 0.668 176.911 176.300 -0.094 0.000 0.987 149 R CA -0.038 55.992 56.100 -0.117 0.000 0.908 149 R CB 1.757 31.907 30.300 -0.250 0.000 1.213 149 R HN 0.521 nan 8.270 nan 0.000 0.468 150 G N 0.644 109.395 108.800 -0.082 0.000 3.155 150 G HA2 -0.132 3.828 3.960 0.000 0.000 0.213 150 G HA3 -0.132 3.828 3.960 0.000 0.000 0.213 150 G C 0.441 175.306 174.900 -0.058 0.000 1.196 150 G CA 0.020 45.091 45.100 -0.049 0.000 0.846 150 G HN 0.448 nan 8.290 nan 0.000 0.516 151 N N 1.017 119.657 118.700 -0.099 0.000 2.244 151 N HA 0.027 4.767 4.740 0.000 0.000 0.183 151 N C 2.099 177.578 175.510 -0.050 0.000 1.016 151 N CA 1.331 54.327 53.050 -0.090 0.000 0.866 151 N CB -0.121 38.283 38.487 -0.139 0.000 0.980 151 N HN 0.394 nan 8.380 nan 0.000 0.430 152 G N -0.646 108.128 108.800 -0.043 0.000 2.189 152 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 152 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 152 G C 0.275 175.161 174.900 -0.023 0.000 0.975 152 G CA 0.794 45.879 45.100 -0.024 0.000 0.644 152 G HN 0.572 nan 8.290 nan 0.000 0.537 153 S N -0.440 115.240 115.700 -0.034 0.000 2.596 153 S HA 0.450 4.920 4.470 0.000 0.000 0.260 153 S C 1.794 176.384 174.600 -0.016 0.000 1.336 153 S CA 0.885 59.069 58.200 -0.026 0.000 0.993 153 S CB 1.030 64.207 63.200 -0.037 0.000 0.923 153 S HN 1.311 nan 8.310 nan 0.000 0.567 154 T N -2.011 112.538 114.554 -0.009 0.000 2.995 154 T HA -0.014 4.336 4.350 0.000 0.000 0.269 154 T C 0.992 175.694 174.700 0.004 0.000 1.091 154 T CA 1.079 63.180 62.100 0.002 0.000 1.128 154 T CB -0.494 68.379 68.868 0.009 0.000 0.891 154 T HN 0.631 nan 8.240 nan 0.000 0.492 155 E N 1.176 121.372 120.200 -0.007 0.000 2.318 155 E HA 0.062 4.412 4.350 0.000 0.000 0.193 155 E C 1.895 178.491 176.600 -0.007 0.000 0.998 155 E CA 0.355 56.751 56.400 -0.007 0.000 0.859 155 E CB -0.240 29.450 29.700 -0.017 0.000 0.812 155 E HN 0.428 nan 8.360 nan 0.000 0.492 156 D N 0.423 120.812 120.400 -0.018 0.000 2.221 156 D HA -0.137 4.504 4.640 0.000 0.000 0.204 156 D C 1.773 178.074 176.300 0.002 0.000 0.982 156 D CA 0.645 54.633 54.000 -0.020 0.000 0.857 156 D CB 0.062 40.841 40.800 -0.035 0.000 0.934 156 D HN 0.207 nan 8.370 nan 0.000 0.475 157 L N 0.611 121.841 121.223 0.011 0.000 2.012 157 L HA -0.210 4.130 4.340 0.000 0.000 0.210 157 L C 2.552 179.447 176.870 0.042 0.000 1.073 157 L CA 1.366 56.222 54.840 0.026 0.000 0.748 157 L CB -0.567 41.511 42.059 0.032 0.000 0.891 157 L HN 0.046 nan 8.230 nan 0.000 0.431 158 T N -0.404 114.176 114.554 0.044 0.000 2.720 158 T HA -0.221 4.129 4.350 0.000 0.000 0.268 158 T C 1.938 176.669 174.700 0.050 0.000 1.037 158 T CA 1.273 63.406 62.100 0.055 0.000 1.144 158 T CB -0.405 68.490 68.868 0.044 0.000 0.864 158 T HN 0.471 nan 8.240 nan 0.000 0.444 159 A N 1.775 124.616 122.820 0.034 0.000 1.883 159 A HA -0.147 4.173 4.320 0.000 0.000 0.217 159 A C 2.429 180.038 177.584 0.042 0.000 1.186 159 A CA 1.726 53.782 52.037 0.032 0.000 0.624 159 A CB -0.537 18.471 19.000 0.014 0.000 0.822 159 A HN 0.392 nan 8.150 nan 0.000 0.444 160 R N -0.877 119.646 120.500 0.039 0.000 2.075 160 R HA -0.038 4.303 4.340 0.000 0.000 0.232 160 R C 2.010 178.355 176.300 0.075 0.000 1.126 160 R CA 1.357 57.484 56.100 0.046 0.000 0.963 160 R CB -0.564 29.756 30.300 0.034 0.000 0.858 160 R HN 0.355 nan 8.270 nan 0.000 0.435 161 V N 0.930 120.895 119.914 0.086 0.000 2.407 161 V HA -0.223 3.897 4.120 0.000 0.000 0.248 161 V C 2.061 178.241 176.094 0.143 0.000 1.055 161 V CA 1.450 63.827 62.300 0.130 0.000 1.049 161 V CB -0.400 31.499 31.823 0.127 0.000 0.662 161 V HN 0.206 nan 8.190 nan 0.000 0.455 162 L N -0.111 121.172 121.223 0.100 0.000 2.027 162 L HA -0.140 4.200 4.340 0.000 0.000 0.206 162 L C 2.225 179.139 176.870 0.073 0.000 1.074 162 L CA 1.931 56.820 54.840 0.082 0.000 0.745 162 L CB -0.829 41.268 42.059 0.064 0.000 0.898 162 L HN 0.300 nan 8.230 nan 0.000 0.433 163 D N -0.730 119.711 120.400 0.069 0.000 2.133 163 D HA -0.215 4.425 4.640 0.000 0.000 0.195 163 D C 2.271 178.615 176.300 0.073 0.000 0.997 163 D CA 1.525 55.561 54.000 0.060 0.000 0.840 163 D CB 0.016 40.845 40.800 0.049 0.000 0.947 163 D HN 0.317 nan 8.370 nan 0.000 0.452 164 L N 0.391 121.680 121.223 0.110 0.000 2.049 164 L HA -0.059 4.282 4.340 0.000 0.000 0.203 164 L C 2.652 179.598 176.870 0.128 0.000 1.074 164 L CA 0.963 55.896 54.840 0.154 0.000 0.749 164 L CB -0.406 41.791 42.059 0.231 0.000 0.907 164 L HN -0.069 nan 8.230 nan 0.000 0.439 165 A N -0.365 122.530 122.820 0.126 0.000 1.851 165 A HA -0.134 4.186 4.320 0.000 0.000 0.216 165 A C 1.286 178.813 177.584 -0.096 0.000 1.195 165 A CA 1.789 53.757 52.037 -0.115 0.000 0.622 165 A CB -0.493 18.473 19.000 -0.058 0.000 0.831 165 A HN 0.467 nan 8.150 nan 0.000 0.444 166 S N -0.672 115.021 115.700 -0.012 0.000 2.789 166 S HA 0.605 5.075 4.470 0.000 0.000 0.286 166 S C -3.316 171.299 174.600 0.025 0.000 1.153 166 S CA -1.592 56.608 58.200 0.001 0.000 1.084 166 S CB 1.830 65.035 63.200 0.008 0.000 1.036 166 S HN 0.040 nan 8.310 nan 0.000 0.484 167 P HA 0.431 nan 4.420 nan 0.000 0.271 167 P C -0.951 176.363 177.300 0.023 0.000 1.218 167 P CA -0.375 62.743 63.100 0.030 0.000 0.780 167 P CB 0.363 32.083 31.700 0.034 0.000 0.901 168 I N 1.666 122.245 120.570 0.015 0.000 2.404 168 I HA 0.593 4.763 4.170 0.000 0.000 0.293 168 I C 0.897 177.003 176.117 -0.018 0.000 0.992 168 I CA 0.106 61.406 61.300 0.001 0.000 1.149 168 I CB 1.573 39.571 38.000 -0.003 0.000 1.315 168 I HN 0.341 nan 8.210 nan 0.000 0.446 169 G N 4.161 112.948 108.800 -0.021 0.000 2.735 169 G HA2 0.656 4.616 3.960 0.000 0.000 0.301 169 G HA3 0.656 4.616 3.960 0.000 0.000 0.301 169 G C -0.769 174.101 174.900 -0.050 0.000 1.279 169 G CA -1.008 44.072 45.100 -0.033 0.000 1.019 169 G HN 0.428 nan 8.290 nan 0.000 0.497 170 R N -0.662 119.805 120.500 -0.055 0.000 2.401 170 R HA 0.433 4.773 4.340 0.000 0.000 0.299 170 R C 1.156 177.426 176.300 -0.050 0.000 1.064 170 R CA 1.537 57.602 56.100 -0.059 0.000 1.000 170 R CB 0.775 31.043 30.300 -0.055 0.000 0.973 170 R HN 1.218 nan 8.270 nan 0.000 0.438 171 G N 2.078 110.843 108.800 -0.058 0.000 2.141 171 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 171 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 171 G C -0.020 174.835 174.900 -0.075 0.000 0.982 171 G CA -0.126 44.934 45.100 -0.067 0.000 0.662 171 G HN 0.525 nan 8.290 nan 0.000 0.527 172 Q N 0.118 119.881 119.800 -0.062 0.000 2.330 172 Q HA 0.500 4.840 4.340 0.000 0.000 0.279 172 Q C 0.716 176.657 176.000 -0.098 0.000 1.024 172 Q CA 0.282 56.052 55.803 -0.054 0.000 0.900 172 Q CB 0.287 29.008 28.738 -0.028 0.000 1.221 172 Q HN 0.429 nan 8.270 nan 0.000 0.396 173 R N 2.802 123.229 120.500 -0.121 0.000 2.664 173 R HA 0.519 4.859 4.340 0.000 0.000 0.281 173 R C -0.702 175.565 176.300 -0.055 0.000 1.383 173 R CA -0.156 55.792 56.100 -0.252 0.000 1.563 173 R CB 0.018 30.037 30.300 -0.467 0.000 1.131 173 R HN 0.753 nan 8.270 nan 0.000 0.599 174 G N 2.011 110.861 108.800 0.083 0.000 2.509 174 G HA2 0.601 4.561 3.960 0.000 0.000 0.328 174 G HA3 0.601 4.561 3.960 0.000 0.000 0.328 174 G C -1.154 173.908 174.900 0.269 0.000 1.194 174 G CA -0.631 44.572 45.100 0.171 0.000 0.967 174 G HN 0.335 nan 8.290 nan 0.000 0.488 175 L N -0.019 121.304 121.223 0.168 0.000 2.408 175 L HA 0.440 4.780 4.340 0.000 0.000 0.268 175 L C -1.133 175.742 176.870 0.008 0.000 0.986 175 L CA -0.810 54.071 54.840 0.069 0.000 0.820 175 L CB 2.520 44.589 42.059 0.016 0.000 1.303 175 L HN 0.274 nan 8.230 nan 0.000 0.411 176 I N 3.702 124.264 120.570 -0.013 0.000 2.347 176 I HA 0.255 4.425 4.170 0.000 0.000 0.283 176 I C -0.097 175.976 176.117 -0.075 0.000 1.058 176 I CA -0.192 61.084 61.300 -0.041 0.000 1.202 176 I CB 1.318 39.315 38.000 -0.005 0.000 1.386 176 I HN 0.096 nan 8.210 nan 0.000 0.475 177 V N 5.213 125.014 119.914 -0.189 0.000 2.567 177 V HA 0.938 5.058 4.120 0.000 0.000 0.289 177 V C 0.359 176.379 176.094 -0.123 0.000 1.049 177 V CA -0.471 61.724 62.300 -0.175 0.000 0.969 177 V CB 1.107 32.751 31.823 -0.299 0.000 0.995 177 V HN 0.841 nan 8.190 nan 0.000 0.471 178 A N 5.502 128.288 122.820 -0.057 0.000 2.550 178 A HA 0.744 5.064 4.320 0.000 0.000 0.295 178 A C -3.318 174.255 177.584 -0.019 0.000 1.001 178 A CA -0.986 51.039 52.037 -0.019 0.000 0.660 178 A CB 1.201 20.204 19.000 0.006 0.000 1.308 178 A HN 0.575 nan 8.150 nan 0.000 0.426 179 P HA 0.513 nan 4.420 nan 0.000 0.277 179 P C -2.646 174.658 177.300 0.007 0.000 1.271 179 P CA -1.325 61.769 63.100 -0.010 0.000 0.795 179 P CB -0.423 31.271 31.700 -0.010 0.000 1.101 180 P HA -0.025 nan 4.420 nan 0.000 0.266 180 P C -0.431 176.886 177.300 0.029 0.000 1.193 180 P CA 0.511 63.620 63.100 0.016 0.000 0.770 180 P CB -0.067 31.639 31.700 0.011 0.000 0.836 181 K N 0.759 121.182 120.400 0.038 0.000 3.619 181 K HA -0.176 4.144 4.320 0.000 0.000 0.275 181 K C 0.208 176.859 176.600 0.085 0.000 0.993 181 K CA 0.581 56.903 56.287 0.059 0.000 0.787 181 K CB -1.636 30.898 32.500 0.057 0.000 1.431 181 K HN 0.593 nan 8.250 nan 0.000 0.451 182 A N -0.248 122.623 122.820 0.085 0.000 2.600 182 A HA 0.511 4.832 4.320 0.000 0.000 0.252 182 A C 1.164 178.832 177.584 0.139 0.000 1.200 182 A CA 0.902 53.006 52.037 0.112 0.000 0.981 182 A CB 0.842 19.884 19.000 0.071 0.000 1.207 182 A HN 1.056 nan 8.150 nan 0.000 0.577 183 G N 0.241 109.097 108.800 0.094 0.000 2.134 183 G HA2 -0.251 3.709 3.960 0.000 0.000 0.209 183 G HA3 -0.251 3.709 3.960 0.000 0.000 0.209 183 G C 0.901 175.821 174.900 0.034 0.000 0.993 183 G CA 0.765 45.897 45.100 0.054 0.000 0.669 183 G HN 0.436 nan 8.290 nan 0.000 0.519 184 K N -0.206 120.213 120.400 0.031 0.000 1.973 184 K HA -0.022 4.298 4.320 0.000 0.000 0.212 184 K C 1.803 178.409 176.600 0.009 0.000 1.047 184 K CA 1.674 57.972 56.287 0.018 0.000 0.937 184 K CB -0.326 32.182 32.500 0.014 0.000 0.721 184 K HN 0.402 nan 8.250 nan 0.000 0.440 188 L N 0.295 121.525 121.223 0.012 0.000 2.042 188 L HA -0.225 4.115 4.340 0.000 0.000 0.210 188 L C 2.296 179.175 176.870 0.014 0.000 1.076 188 L CA 1.977 56.826 54.840 0.016 0.000 0.749 188 L CB -0.222 41.845 42.059 0.014 0.000 0.893 188 L HN 0.470 nan 8.230 nan 0.000 0.432 189 Q N -0.339 119.463 119.800 0.004 0.000 1.998 189 Q HA -0.309 4.031 4.340 0.000 0.000 0.209 189 Q C 1.992 177.999 176.000 0.012 0.000 1.002 189 Q CA 2.331 58.136 55.803 0.003 0.000 0.858 189 Q CB -0.328 28.404 28.738 -0.010 0.000 0.932 189 Q HN 0.429 nan 8.270 nan 0.000 0.416 190 N N 0.417 119.122 118.700 0.007 0.000 2.061 190 N HA -0.175 4.565 4.740 0.000 0.000 0.193 190 N C 1.633 177.160 175.510 0.028 0.000 1.030 190 N CA 1.398 54.456 53.050 0.013 0.000 0.856 190 N CB -0.211 38.282 38.487 0.009 0.000 1.023 190 N HN 0.209 nan 8.380 nan 0.000 0.424 191 I N -0.018 120.570 120.570 0.031 0.000 2.163 191 I HA -0.300 3.870 4.170 0.000 0.000 0.243 191 I C 2.281 178.427 176.117 0.049 0.000 1.085 191 I CA 1.223 62.547 61.300 0.040 0.000 1.347 191 I CB -0.556 37.466 38.000 0.036 0.000 1.044 191 I HN 0.215 nan 8.210 nan 0.000 0.408 192 A N 0.563 123.409 122.820 0.043 0.000 1.845 192 A HA -0.252 4.068 4.320 0.000 0.000 0.215 192 A C 2.272 179.895 177.584 0.065 0.000 1.195 192 A CA 1.597 53.663 52.037 0.049 0.000 0.616 192 A CB -0.803 18.218 19.000 0.036 0.000 0.832 192 A HN 0.475 nan 8.150 nan 0.000 0.443 193 Q N -0.452 119.384 119.800 0.060 0.000 2.112 193 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 193 Q C 2.442 178.515 176.000 0.122 0.000 0.987 193 Q CA 1.811 57.663 55.803 0.082 0.000 0.858 193 Q CB -0.387 28.387 28.738 0.060 0.000 0.905 193 Q HN 0.689 nan 8.270 nan 0.000 0.420 194 S N 0.733 116.490 115.700 0.096 0.000 2.344 194 S HA -0.133 4.337 4.470 0.000 0.000 0.217 194 S C 1.985 176.690 174.600 0.174 0.000 1.033 194 S CA 0.869 59.136 58.200 0.111 0.000 1.017 194 S CB -0.271 62.973 63.200 0.073 0.000 0.941 194 S HN 0.332 nan 8.310 nan 0.000 0.430 195 I N 1.950 122.612 120.570 0.152 0.000 2.185 195 I HA -0.205 3.965 4.170 0.000 0.000 0.246 195 I C 2.251 178.477 176.117 0.181 0.000 1.088 195 I CA 1.321 62.731 61.300 0.185 0.000 1.347 195 I CB -0.538 37.528 38.000 0.110 0.000 1.041 195 I HN 0.403 nan 8.210 nan 0.000 0.415 196 A N -1.540 121.362 122.820 0.137 0.000 2.281 196 A HA -0.046 4.274 4.320 0.000 0.000 0.231 196 A C 1.453 179.091 177.584 0.090 0.000 1.317 196 A CA 0.491 52.584 52.037 0.093 0.000 0.959 196 A CB -0.680 18.358 19.000 0.063 0.000 0.900 196 A HN 0.596 nan 8.150 nan 0.000 0.497 197 Y N -1.519 118.799 120.300 0.029 0.000 2.728 197 Y HA 0.112 4.662 4.550 -0.000 0.000 0.267 197 Y C 1.446 177.320 175.900 -0.043 0.000 1.169 197 Y CA 0.108 58.207 58.100 -0.001 0.000 1.168 197 Y CB 0.736 39.198 38.460 0.003 0.000 1.370 197 Y HN 0.334 nan 8.280 nan 0.000 0.482 198 N N -0.560 118.252 118.700 0.186 0.000 2.299 198 N HA 0.057 4.797 4.740 0.000 0.000 0.187 198 N C -0.766 174.417 175.510 -0.545 0.000 1.099 198 N CA 0.723 53.704 53.050 -0.115 0.000 0.867 198 N CB 0.347 38.772 38.487 -0.104 0.000 0.974 198 N HN 0.406 nan 8.380 nan 0.000 0.477 199 H N -0.795 118.314 119.070 0.064 0.000 2.643 199 H HA 0.194 4.750 4.556 0.000 0.000 0.229 199 H C -2.021 173.319 175.328 0.019 0.000 1.410 199 H CA -0.898 55.170 56.048 0.035 0.000 1.458 199 H CB 1.631 31.413 29.762 0.035 0.000 1.792 199 H HN -0.015 nan 8.280 nan 0.000 0.563 200 P HA -0.111 nan 4.420 nan 0.000 0.226 200 P C 1.345 178.666 177.300 0.036 0.000 1.153 200 P CA 0.928 64.040 63.100 0.021 0.000 0.777 200 P CB 0.312 31.990 31.700 -0.036 0.000 0.794 201 D N -1.476 118.957 120.400 0.056 0.000 2.348 201 D HA -0.083 4.557 4.640 0.000 0.000 0.216 201 D C 0.029 176.365 176.300 0.060 0.000 0.970 201 D CA 0.291 54.321 54.000 0.050 0.000 0.889 201 D CB -1.045 39.789 40.800 0.056 0.000 0.912 201 D HN 0.099 nan 8.370 nan 0.000 0.524 202 C N 1.322 120.667 119.300 0.075 0.000 2.388 202 C HA 0.445 4.905 4.460 0.000 0.000 0.362 202 C C 0.534 175.558 174.990 0.057 0.000 1.266 202 C CA -1.084 57.969 59.018 0.058 0.000 2.028 202 C CB 1.299 29.068 27.740 0.048 0.000 2.440 202 C HN 0.068 nan 8.230 nan 0.000 0.547 203 V N 5.181 125.129 119.914 0.057 0.000 2.508 203 V HA 0.268 4.388 4.120 0.000 0.000 0.281 203 V C 0.183 176.309 176.094 0.053 0.000 1.041 203 V CA -0.031 62.307 62.300 0.065 0.000 1.016 203 V CB 0.425 32.294 31.823 0.077 0.000 0.984 203 V HN 0.661 nan 8.190 nan 0.000 0.478 207 L N 6.396 127.649 121.223 0.049 0.000 2.270 207 L HA 0.586 4.926 4.340 0.000 0.000 0.286 207 L C -0.475 176.391 176.870 -0.006 0.000 1.059 207 L CA 0.237 55.101 54.840 0.040 0.000 0.839 207 L CB 0.729 42.848 42.059 0.101 0.000 1.221 207 L HN 0.572 nan 8.230 nan 0.000 0.431 208 L N 6.364 127.564 121.223 -0.037 0.000 2.261 208 L HA 0.426 4.766 4.340 0.000 0.000 0.289 208 L C -0.539 176.263 176.870 -0.113 0.000 1.059 208 L CA -0.302 54.496 54.840 -0.069 0.000 0.816 208 L CB 0.768 42.783 42.059 -0.074 0.000 1.191 208 L HN 0.423 nan 8.230 nan 0.000 0.431 209 I N 3.548 124.025 120.570 -0.155 0.000 2.406 209 I HA 0.200 4.370 4.170 0.000 0.000 0.290 209 I C 0.591 176.502 176.117 -0.343 0.000 0.999 209 I CA -0.041 61.091 61.300 -0.280 0.000 1.124 209 I CB 1.420 39.238 38.000 -0.303 0.000 1.289 209 I HN 0.635 nan 8.210 nan 0.000 0.441 210 D N 3.098 123.206 120.400 -0.487 0.000 3.077 210 D HA -0.193 4.447 4.640 0.000 0.000 0.217 210 D C 0.509 176.817 176.300 0.013 0.000 1.162 210 D CA 1.365 55.189 54.000 -0.293 0.000 0.943 210 D CB 0.168 40.745 40.800 -0.371 0.000 1.122 210 D HN 0.563 nan 8.370 nan 0.000 0.413 211 E N -0.355 119.811 120.200 -0.057 0.000 3.262 211 E HA 0.461 4.812 4.350 0.000 0.000 0.257 211 E C 0.683 177.206 176.600 -0.128 0.000 1.195 211 E CA -0.451 55.966 56.400 0.028 0.000 1.160 211 E CB 0.329 30.017 29.700 -0.019 0.000 1.416 211 E HN 0.266 nan 8.360 nan 0.000 0.630 212 R N 0.650 121.119 120.500 -0.051 0.000 2.582 212 R HA 0.182 4.522 4.340 0.000 0.000 0.271 212 R C -1.667 174.468 176.300 -0.275 0.000 1.078 212 R CA -1.268 54.754 56.100 -0.130 0.000 1.127 212 R CB -0.137 30.207 30.300 0.073 0.000 1.038 212 R HN 0.198 nan 8.270 nan 0.000 0.500 213 P HA -0.148 nan 4.420 nan 0.000 0.218 213 P C 0.645 177.873 177.300 -0.121 0.000 1.152 213 P CA 0.944 63.897 63.100 -0.245 0.000 0.826 213 P CB 0.187 31.748 31.700 -0.231 0.000 0.790 214 E N 1.150 121.307 120.200 -0.072 0.000 2.110 214 E HA -0.225 4.125 4.350 0.000 0.000 0.193 214 E C 1.569 178.142 176.600 -0.045 0.000 0.988 214 E CA 1.328 57.703 56.400 -0.041 0.000 0.804 214 E CB -1.105 28.586 29.700 -0.015 0.000 0.745 214 E HN 0.386 nan 8.360 nan 0.000 0.458 215 E N 1.045 121.214 120.200 -0.052 0.000 2.110 215 E HA -0.117 4.233 4.350 0.000 0.000 0.193 215 E C 2.348 178.914 176.600 -0.056 0.000 0.988 215 E CA 1.396 57.767 56.400 -0.048 0.000 0.804 215 E CB -0.093 29.578 29.700 -0.048 0.000 0.745 215 E HN 0.113 nan 8.360 nan 0.000 0.458 216 V N 1.473 121.340 119.914 -0.078 0.000 2.216 216 V HA -0.292 3.828 4.120 0.000 0.000 0.243 216 V C 2.765 178.825 176.094 -0.056 0.000 1.044 216 V CA 2.368 64.622 62.300 -0.076 0.000 0.995 216 V CB -1.320 30.443 31.823 -0.099 0.000 0.633 216 V HN 0.489 nan 8.190 nan 0.000 0.446 217 T N -1.552 112.969 114.554 -0.054 0.000 2.881 217 T HA -0.165 4.185 4.350 0.000 0.000 0.270 217 T C 1.034 175.715 174.700 -0.031 0.000 1.068 217 T CA 1.173 63.248 62.100 -0.041 0.000 1.131 217 T CB -0.280 68.566 68.868 -0.037 0.000 0.871 217 T HN 0.608 nan 8.240 nan 0.000 0.479 221 R N 0.778 121.270 120.500 -0.013 0.000 2.426 221 R HA 0.199 4.539 4.340 0.000 0.000 0.263 221 R C 0.395 176.693 176.300 -0.003 0.000 0.961 221 R CA 0.420 56.515 56.100 -0.009 0.000 1.086 221 R CB 0.519 30.813 30.300 -0.011 0.000 1.186 221 R HN 0.156 nan 8.270 nan 0.000 0.537 222 L N -4.608 116.615 121.223 0.000 0.000 3.695 222 L HA 0.364 4.704 4.340 0.000 0.000 0.349 222 L C -0.864 176.015 176.870 0.015 0.000 1.304 222 L CA -0.396 54.449 54.840 0.008 0.000 1.078 222 L CB 0.712 42.775 42.059 0.008 0.000 1.440 222 L HN -0.315 nan 8.230 nan 0.000 0.620 223 V N 0.759 120.679 119.914 0.011 0.000 2.448 223 V HA 0.446 4.566 4.120 0.000 0.000 0.295 223 V C 0.063 176.166 176.094 0.015 0.000 1.025 223 V CA -0.525 61.785 62.300 0.017 0.000 0.859 223 V CB 1.899 33.731 31.823 0.014 0.000 0.988 223 V HN 0.193 nan 8.190 nan 0.000 0.431 224 K N 3.886 124.298 120.400 0.019 0.000 2.219 224 K HA 0.627 4.947 4.320 0.000 0.000 0.280 224 K C 0.429 177.040 176.600 0.019 0.000 1.104 224 K CA 0.257 56.551 56.287 0.011 0.000 0.925 224 K CB 0.792 33.292 32.500 0.001 0.000 1.261 224 K HN 1.039 nan 8.250 nan 0.000 0.445 225 G N 1.960 110.772 108.800 0.020 0.000 2.362 225 G HA2 -0.087 3.873 3.960 0.000 0.000 0.288 225 G HA3 -0.087 3.873 3.960 0.000 0.000 0.288 225 G C -1.414 173.503 174.900 0.029 0.000 1.305 225 G CA -1.051 44.067 45.100 0.031 0.000 0.910 225 G HN 0.455 nan 8.290 nan 0.000 0.518 226 E N -1.275 118.950 120.200 0.041 0.000 2.398 226 E HA 0.420 4.770 4.350 0.000 0.000 0.263 226 E C -0.346 176.262 176.600 0.014 0.000 1.046 226 E CA 0.122 56.542 56.400 0.033 0.000 0.908 226 E CB 1.421 31.162 29.700 0.068 0.000 0.963 226 E HN 0.387 nan 8.360 nan 0.000 0.431 227 V N 4.106 124.011 119.914 -0.015 0.000 2.558 227 V HA 0.102 4.222 4.120 0.000 0.000 0.261 227 V C -0.646 175.415 176.094 -0.055 0.000 0.958 227 V CA -0.673 61.613 62.300 -0.024 0.000 0.852 227 V CB 0.981 32.789 31.823 -0.026 0.000 1.067 227 V HN 0.377 nan 8.190 nan 0.000 0.468 228 V N 2.487 122.370 119.914 -0.052 0.000 2.530 228 V HA 0.836 4.956 4.120 0.000 0.000 0.282 228 V C 0.620 176.677 176.094 -0.062 0.000 1.048 228 V CA 0.135 62.382 62.300 -0.088 0.000 0.997 228 V CB 1.171 32.958 31.823 -0.060 0.000 0.987 228 V HN 0.848 nan 8.190 nan 0.000 0.477 229 A N 3.461 126.234 122.820 -0.078 0.000 2.556 229 A HA 0.845 5.165 4.320 0.000 0.000 0.294 229 A C -0.375 177.173 177.584 -0.061 0.000 1.091 229 A CA -0.558 51.435 52.037 -0.072 0.000 0.704 229 A CB 2.282 21.232 19.000 -0.083 0.000 1.300 229 A HN 0.747 nan 8.150 nan 0.000 0.406 230 S N 0.756 116.423 115.700 -0.056 0.000 2.413 230 S HA 0.437 4.907 4.470 0.000 0.000 0.170 230 S C -0.265 174.341 174.600 0.010 0.000 1.294 230 S CA -0.252 57.959 58.200 0.018 0.000 1.201 230 S CB -0.012 63.270 63.200 0.136 0.000 1.328 230 S HN 0.920 nan 8.310 nan 0.000 0.418 231 T N 3.874 118.381 114.554 -0.077 0.000 2.855 231 T HA 0.113 4.463 4.350 0.000 0.000 0.322 231 T C 1.518 176.176 174.700 -0.069 0.000 1.088 231 T CA -0.046 61.910 62.100 -0.240 0.000 1.104 231 T CB -0.048 68.594 68.868 -0.376 0.000 0.996 231 T HN 0.587 nan 8.240 nan 0.000 0.549 232 F N 0.234 120.235 119.950 0.086 0.000 2.287 232 F HA -0.055 4.472 4.527 0.000 0.000 0.301 232 F C 1.540 177.402 175.800 0.102 0.000 1.069 232 F CA 0.522 58.602 58.000 0.132 0.000 1.372 232 F CB -1.388 37.645 39.000 0.055 0.000 1.056 232 F HN 0.366 nan 8.300 nan 0.000 0.523 233 D N 0.485 121.097 120.400 0.352 0.000 2.357 233 D HA -0.115 4.525 4.640 0.000 0.000 0.216 233 D C 0.804 177.164 176.300 0.100 0.000 0.973 233 D CA 0.967 55.109 54.000 0.237 0.000 0.912 233 D CB -0.203 40.655 40.800 0.097 0.000 0.900 233 D HN 0.465 nan 8.370 nan 0.000 0.501 234 E N 0.318 120.561 120.200 0.072 0.000 2.250 234 E HA 0.393 4.743 4.350 0.000 0.000 0.265 234 E C -2.250 174.177 176.600 -0.289 0.000 1.033 234 E CA -2.212 54.126 56.400 -0.103 0.000 0.888 234 E CB 0.416 30.038 29.700 -0.130 0.000 1.151 234 E HN -0.007 nan 8.360 nan 0.000 0.412 235 P HA 0.172 nan 4.420 nan 0.000 0.281 235 P C 0.170 177.161 177.300 -0.515 0.000 1.249 235 P CA -0.188 62.730 63.100 -0.302 0.000 0.810 235 P CB 0.723 32.320 31.700 -0.172 0.000 1.008 236 A N 1.812 124.457 122.820 -0.291 0.000 2.032 236 A HA -0.230 4.090 4.320 0.000 0.000 0.221 236 A C 2.096 179.565 177.584 -0.192 0.000 1.165 236 A CA 2.516 54.448 52.037 -0.175 0.000 0.645 236 A CB -1.839 17.133 19.000 -0.047 0.000 0.807 236 A HN 0.650 nan 8.150 nan 0.000 0.453 237 S N 0.009 115.604 115.700 -0.176 0.000 2.351 237 S HA -0.266 4.204 4.470 0.000 0.000 0.220 237 S C 2.058 176.578 174.600 -0.133 0.000 1.035 237 S CA 1.381 59.505 58.200 -0.128 0.000 1.031 237 S CB -0.561 62.583 63.200 -0.093 0.000 0.928 237 S HN 0.667 nan 8.310 nan 0.000 0.433 238 R N 0.682 121.080 120.500 -0.170 0.000 2.092 238 R HA -0.101 4.239 4.340 0.000 0.000 0.231 238 R C 2.291 178.554 176.300 -0.062 0.000 1.119 238 R CA 1.483 57.512 56.100 -0.118 0.000 0.970 238 R CB -0.508 29.717 30.300 -0.125 0.000 0.864 238 R HN 0.702 nan 8.270 nan 0.000 0.440 239 H N -0.730 118.278 119.070 -0.104 0.000 2.252 239 H HA -0.180 4.375 4.556 -0.000 0.000 0.292 239 H C 2.152 177.368 175.328 -0.187 0.000 1.082 239 H CA 1.839 57.805 56.048 -0.137 0.000 1.229 239 H CB -0.058 29.614 29.762 -0.150 0.000 1.353 239 H HN 0.022 nan 8.280 nan 0.000 0.488 240 V N 0.645 120.481 119.914 -0.131 0.000 2.343 240 V HA -0.277 3.843 4.120 0.000 0.000 0.247 240 V C 2.426 178.462 176.094 -0.096 0.000 1.051 240 V CA 1.999 64.132 62.300 -0.277 0.000 1.036 240 V CB -0.577 30.996 31.823 -0.417 0.000 0.654 240 V HN 0.332 nan 8.190 nan 0.000 0.451 241 Q N 0.484 120.252 119.800 -0.053 0.000 2.002 241 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 241 Q C 2.105 178.123 176.000 0.029 0.000 0.988 241 Q CA 2.613 58.412 55.803 -0.006 0.000 0.843 241 Q CB -0.724 28.005 28.738 -0.015 0.000 0.908 241 Q HN 0.448 nan 8.270 nan 0.000 0.420 242 V N 0.924 120.856 119.914 0.030 0.000 2.255 242 V HA -0.308 3.812 4.120 0.000 0.000 0.247 242 V C 2.355 178.507 176.094 0.097 0.000 1.051 242 V CA 2.018 64.361 62.300 0.070 0.000 1.018 242 V CB -1.577 30.271 31.823 0.042 0.000 0.641 242 V HN 0.552 nan 8.190 nan 0.000 0.445 243 A N -0.713 122.133 122.820 0.044 0.000 1.917 243 A HA -0.195 4.125 4.320 0.000 0.000 0.219 243 A C 1.504 179.199 177.584 0.186 0.000 1.182 243 A CA 1.372 53.448 52.037 0.065 0.000 0.633 243 A CB -0.462 18.452 19.000 -0.144 0.000 0.819 243 A HN 0.592 nan 8.150 nan 0.000 0.448 247 I N 1.600 122.234 120.570 0.107 0.000 2.361 247 I HA -0.103 4.067 4.170 0.000 0.000 0.251 247 I C 2.259 178.296 176.117 -0.134 0.000 1.133 247 I CA 1.953 63.222 61.300 -0.052 0.000 1.413 247 I CB -0.182 37.796 38.000 -0.036 0.000 1.073 247 I HN 0.347 nan 8.210 nan 0.000 0.424 248 E N 0.476 120.620 120.200 -0.094 0.000 2.047 248 E HA -0.268 4.082 4.350 0.000 0.000 0.191 248 E C 2.178 178.681 176.600 -0.162 0.000 0.987 248 E CA 1.207 57.523 56.400 -0.141 0.000 0.799 248 E CB -0.444 29.190 29.700 -0.110 0.000 0.752 248 E HN 0.531 nan 8.360 nan 0.000 0.449 249 K N 0.815 121.115 120.400 -0.166 0.000 2.097 249 K HA -0.106 4.214 4.320 0.000 0.000 0.206 249 K C 2.078 178.597 176.600 -0.135 0.000 1.049 249 K CA 1.226 57.400 56.287 -0.188 0.000 0.933 249 K CB -0.066 32.286 32.500 -0.247 0.000 0.717 249 K HN 0.054 nan 8.250 nan 0.000 0.442 250 A N 1.720 124.476 122.820 -0.106 0.000 1.865 250 A HA -0.208 4.112 4.320 0.000 0.000 0.217 250 A C 1.934 179.486 177.584 -0.053 0.000 1.191 250 A CA 1.934 53.926 52.037 -0.075 0.000 0.623 250 A CB -0.521 18.422 19.000 -0.096 0.000 0.826 250 A HN 0.348 nan 8.150 nan 0.000 0.444 251 K N -0.989 119.318 120.400 -0.154 0.000 2.127 251 K HA -0.198 4.122 4.320 0.000 0.000 0.208 251 K C 2.281 178.939 176.600 0.096 0.000 1.047 251 K CA 1.537 57.713 56.287 -0.186 0.000 0.927 251 K CB -0.188 31.978 32.500 -0.557 0.000 0.716 251 K HN 0.243 nan 8.250 nan 0.000 0.450 252 R N 0.822 121.285 120.500 -0.062 0.000 2.062 252 R HA -0.012 4.328 4.340 0.000 0.000 0.229 252 R C 2.355 178.538 176.300 -0.194 0.000 1.128 252 R CA 1.079 57.101 56.100 -0.131 0.000 0.960 252 R CB -0.971 29.207 30.300 -0.203 0.000 0.855 252 R HN 0.250 nan 8.270 nan 0.000 0.432 253 L N 0.569 121.706 121.223 -0.144 0.000 2.083 253 L HA -0.120 4.220 4.340 0.000 0.000 0.209 253 L C 2.333 179.194 176.870 -0.014 0.000 1.083 253 L CA 0.984 55.763 54.840 -0.101 0.000 0.752 253 L CB -0.602 41.433 42.059 -0.040 0.000 0.899 253 L HN -0.058 nan 8.230 nan 0.000 0.433 254 V N -0.105 119.834 119.914 0.043 0.000 2.720 254 V HA -0.232 3.888 4.120 0.000 0.000 0.256 254 V C 2.252 178.327 176.094 -0.032 0.000 1.082 254 V CA 1.471 63.800 62.300 0.048 0.000 1.101 254 V CB -0.536 31.409 31.823 0.204 0.000 0.693 254 V HN 0.480 nan 8.190 nan 0.000 0.479 255 E N -0.847 119.352 120.200 -0.002 0.000 2.216 255 E HA -0.102 4.248 4.350 0.000 0.000 0.192 255 E C 1.106 177.766 176.600 0.100 0.000 0.988 255 E CA 0.611 57.003 56.400 -0.013 0.000 0.834 255 E CB -0.074 29.623 29.700 -0.005 0.000 0.772 255 E HN 0.755 nan 8.360 nan 0.000 0.479 256 H N 0.865 119.931 119.070 -0.006 0.000 2.640 256 H HA 0.167 4.723 4.556 0.000 0.000 0.312 256 H C -0.645 174.683 175.328 -0.000 0.000 1.110 256 H CA -0.525 55.524 56.048 0.002 0.000 1.098 256 H CB -0.134 29.640 29.762 0.021 0.000 1.485 256 H HN -0.084 nan 8.280 nan 0.000 0.526 257 K N 1.883 122.332 120.400 0.082 0.000 4.418 257 K HA -0.208 4.112 4.320 0.000 0.000 0.285 257 K C -0.535 176.092 176.600 0.045 0.000 0.874 257 K CA 0.593 56.896 56.287 0.028 0.000 0.844 257 K CB -0.506 32.002 32.500 0.015 0.000 1.691 257 K HN 0.387 nan 8.250 nan 0.000 0.433 258 K N 1.015 121.439 120.400 0.041 0.000 2.466 258 K HA 0.315 4.635 4.320 0.000 0.000 0.260 258 K C -1.208 175.409 176.600 0.029 0.000 1.011 258 K CA -1.007 55.312 56.287 0.053 0.000 0.871 258 K CB 1.735 34.289 32.500 0.091 0.000 1.404 258 K HN 0.086 nan 8.250 nan 0.000 0.450 259 D N 1.645 122.065 120.400 0.034 0.000 2.392 259 D HA 0.298 4.938 4.640 0.000 0.000 0.228 259 D C -0.680 175.635 176.300 0.024 0.000 1.074 259 D CA -0.321 53.689 54.000 0.017 0.000 0.838 259 D CB 1.497 42.305 40.800 0.013 0.000 1.067 259 D HN 0.031 nan 8.370 nan 0.000 0.511 260 V N 2.932 122.854 119.914 0.014 0.000 2.407 260 V HA 0.434 4.554 4.120 0.000 0.000 0.291 260 V C 0.245 176.338 176.094 -0.001 0.000 1.018 260 V CA -0.791 61.518 62.300 0.016 0.000 0.842 260 V CB 1.501 33.334 31.823 0.016 0.000 0.996 260 V HN 0.374 nan 8.190 nan 0.000 0.426 261 I N 5.782 126.354 120.570 0.004 0.000 2.354 261 I HA 0.452 4.622 4.170 0.000 0.000 0.286 261 I C -0.348 175.775 176.117 0.011 0.000 1.007 261 I CA -0.185 61.113 61.300 -0.003 0.000 1.167 261 I CB 1.412 39.410 38.000 -0.003 0.000 1.320 261 I HN 0.458 nan 8.210 nan 0.000 0.458 262 I N 7.292 127.864 120.570 0.002 0.000 2.315 262 I HA 0.312 4.482 4.170 0.000 0.000 0.291 262 I C -0.439 175.709 176.117 0.052 0.000 1.006 262 I CA -0.507 60.810 61.300 0.029 0.000 1.265 262 I CB 0.973 38.980 38.000 0.012 0.000 1.387 262 I HN 0.322 nan 8.210 nan 0.000 0.475 263 L N 7.561 128.821 121.223 0.062 0.000 2.277 263 L HA 0.408 4.748 4.340 0.000 0.000 0.284 263 L C -0.691 176.222 176.870 0.071 0.000 1.028 263 L CA -0.681 54.196 54.840 0.061 0.000 0.835 263 L CB 1.430 43.514 42.059 0.043 0.000 1.215 263 L HN 0.426 nan 8.230 nan 0.000 0.425 264 L N 3.453 124.730 121.223 0.091 0.000 2.280 264 L HA 0.478 4.818 4.340 0.000 0.000 0.287 264 L C -0.272 176.614 176.870 0.026 0.000 1.023 264 L CA 0.067 54.953 54.840 0.077 0.000 0.819 264 L CB 1.212 43.360 42.059 0.147 0.000 1.212 264 L HN 0.370 nan 8.230 nan 0.000 0.420 265 D N 2.731 123.129 120.400 -0.002 0.000 2.302 265 D HA 0.219 4.859 4.640 0.000 0.000 0.248 265 D C -0.002 176.273 176.300 -0.041 0.000 1.094 265 D CA 0.487 54.476 54.000 -0.018 0.000 0.897 265 D CB 1.377 42.163 40.800 -0.023 0.000 1.200 265 D HN 0.700 nan 8.370 nan 0.000 0.429 266 S N 2.187 117.867 115.700 -0.033 0.000 3.791 266 S HA -0.192 4.278 4.470 0.000 0.000 0.393 266 S C 1.346 175.910 174.600 -0.059 0.000 0.936 266 S CA 0.158 58.334 58.200 -0.040 0.000 1.234 266 S CB -1.275 61.892 63.200 -0.054 0.000 0.891 266 S HN 0.614 nan 8.310 nan 0.000 0.519 267 I N 1.570 122.107 120.570 -0.054 0.000 2.208 267 I HA -0.230 3.940 4.170 0.000 0.000 0.245 267 I C 2.540 178.656 176.117 -0.003 0.000 1.097 267 I CA 2.230 63.477 61.300 -0.089 0.000 1.363 267 I CB -0.340 37.554 38.000 -0.177 0.000 1.051 267 I HN 0.834 nan 8.210 nan 0.000 0.413 268 T N -1.800 112.790 114.554 0.061 0.000 2.867 268 T HA -0.232 4.119 4.350 0.000 0.000 0.268 268 T C 1.974 176.721 174.700 0.077 0.000 1.057 268 T CA 1.053 63.231 62.100 0.131 0.000 1.136 268 T CB -0.338 68.588 68.868 0.097 0.000 0.874 268 T HN 0.181 nan 8.240 nan 0.000 0.466 269 R N 0.357 120.867 120.500 0.017 0.000 2.092 269 R HA 0.199 4.539 4.340 0.000 0.000 0.231 269 R C 2.257 178.534 176.300 -0.037 0.000 1.119 269 R CA 0.826 56.917 56.100 -0.015 0.000 0.970 269 R CB -1.093 29.173 30.300 -0.057 0.000 0.864 269 R HN 0.438 nan 8.270 nan 0.000 0.440 270 L N -0.076 121.109 121.223 -0.065 0.000 2.046 270 L HA -0.039 4.301 4.340 0.000 0.000 0.208 270 L C 2.003 178.933 176.870 0.099 0.000 1.077 270 L CA 2.144 56.934 54.840 -0.082 0.000 0.747 270 L CB -0.764 41.194 42.059 -0.168 0.000 0.896 270 L HN 0.239 nan 8.230 nan 0.000 0.432 271 A N -0.847 122.086 122.820 0.187 0.000 1.933 271 A HA -0.220 4.100 4.320 0.000 0.000 0.218 271 A C 2.476 180.171 177.584 0.185 0.000 1.175 271 A CA 1.696 53.895 52.037 0.271 0.000 0.628 271 A CB -0.524 18.625 19.000 0.249 0.000 0.814 271 A HN 0.452 nan 8.150 nan 0.000 0.444 272 R N -0.647 119.917 120.500 0.107 0.000 2.070 272 R HA -0.077 4.263 4.340 0.000 0.000 0.233 272 R C 2.507 178.848 176.300 0.069 0.000 1.137 272 R CA 1.297 57.442 56.100 0.075 0.000 0.945 272 R CB -0.439 29.891 30.300 0.051 0.000 0.845 272 R HN 0.489 nan 8.270 nan 0.000 0.430 273 A N 0.031 122.873 122.820 0.038 0.000 1.892 273 A HA -0.231 4.089 4.320 0.000 0.000 0.218 273 A C 1.887 179.439 177.584 -0.053 0.000 1.188 273 A CA 1.540 53.566 52.037 -0.017 0.000 0.631 273 A CB -0.899 18.058 19.000 -0.072 0.000 0.822 273 A HN 0.433 nan 8.150 nan 0.000 0.447 274 Y N -0.177 120.144 120.300 0.036 0.000 2.421 274 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 274 Y C 2.387 178.309 175.900 0.037 0.000 1.136 274 Y CA 1.255 59.378 58.100 0.037 0.000 1.255 274 Y CB -0.553 37.934 38.460 0.044 0.000 0.991 274 Y HN 0.482 nan 8.280 nan 0.000 0.552 275 N N -0.764 118.040 118.700 0.173 0.000 2.062 275 N HA -0.172 4.568 4.740 0.000 0.000 0.191 275 N C 2.118 177.673 175.510 0.075 0.000 1.042 275 N CA 2.042 55.157 53.050 0.108 0.000 0.845 275 N CB -0.428 38.104 38.487 0.076 0.000 1.024 275 N HN 0.275 nan 8.380 nan 0.000 0.424 276 T N -1.419 113.167 114.554 0.053 0.000 2.942 276 T HA 0.013 4.363 4.350 0.000 0.000 0.265 276 T C 1.874 176.590 174.700 0.026 0.000 1.062 276 T CA 0.992 63.111 62.100 0.031 0.000 1.139 276 T CB -0.548 68.330 68.868 0.017 0.000 0.883 276 T HN 0.022 nan 8.240 nan 0.000 0.468 277 V N 0.917 120.846 119.914 0.026 0.000 2.453 277 V HA 0.179 4.299 4.120 0.000 0.000 0.247 277 V C 1.357 177.484 176.094 0.055 0.000 1.048 277 V CA 1.152 63.462 62.300 0.017 0.000 1.049 277 V CB 0.188 31.995 31.823 -0.026 0.000 0.672 277 V HN 0.448 nan 8.190 nan 0.000 0.457 278 V N 3.486 123.457 119.914 0.095 0.000 2.611 278 V HA 0.331 4.451 4.120 0.000 0.000 0.286 278 V C -1.999 174.140 176.094 0.075 0.000 1.118 278 V CA -0.955 61.407 62.300 0.103 0.000 1.334 278 V CB 0.269 32.191 31.823 0.165 0.000 1.555 278 V HN 0.495 nan 8.190 nan 0.000 0.594 279 P HA 0.539 nan 4.420 nan 0.000 0.317 279 P C 0.358 177.677 177.300 0.030 0.000 1.307 279 P CA 0.466 63.589 63.100 0.038 0.000 0.749 279 P CB 1.531 33.248 31.700 0.030 0.000 1.377 280 A N -1.624 121.210 122.820 0.022 0.000 3.168 280 A HA -0.187 4.133 4.320 0.000 0.000 0.249 280 A C 1.751 179.344 177.584 0.015 0.000 1.280 280 A CA 1.079 53.127 52.037 0.017 0.000 1.128 280 A CB -3.020 15.990 19.000 0.017 0.000 1.160 280 A HN 0.565 nan 8.150 nan 0.000 0.900 281 S N -0.777 114.933 115.700 0.016 0.000 2.400 281 S HA 0.210 4.680 4.470 0.000 0.000 0.232 281 S C 2.372 176.975 174.600 0.006 0.000 1.025 281 S CA 2.761 60.967 58.200 0.011 0.000 0.993 281 S CB -0.418 62.788 63.200 0.011 0.000 0.808 281 S HN 2.651 nan 8.310 nan 0.000 0.478 282 G N 0.189 108.993 108.800 0.007 0.000 2.195 282 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 282 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 282 G C 0.024 174.926 174.900 0.004 0.000 0.984 282 G CA 0.380 45.483 45.100 0.005 0.000 0.633 282 G HN 0.663 nan 8.290 nan 0.000 0.525 283 K N 0.407 120.810 120.400 0.004 0.000 2.376 283 K HA 0.645 4.965 4.320 0.000 0.000 0.257 283 K C -0.932 175.671 176.600 0.005 0.000 0.939 283 K CA -0.590 55.699 56.287 0.003 0.000 0.809 283 K CB 2.159 34.659 32.500 0.001 0.000 1.121 283 K HN 0.160 nan 8.250 nan 0.000 0.425 284 V N 5.527 125.444 119.914 0.005 0.000 2.569 284 V HA 0.507 4.627 4.120 0.000 0.000 0.301 284 V C -0.841 175.255 176.094 0.003 0.000 1.044 284 V CA -0.966 61.337 62.300 0.005 0.000 0.874 284 V CB 1.568 33.395 31.823 0.007 0.000 1.002 284 V HN 0.741 nan 8.190 nan 0.000 0.424 285 L N 3.170 124.393 121.223 0.001 0.000 2.371 285 L HA 0.759 5.099 4.340 0.000 0.000 0.262 285 L C 0.494 177.363 176.870 -0.002 0.000 1.006 285 L CA 0.008 54.848 54.840 -0.001 0.000 0.818 285 L CB 2.416 44.473 42.059 -0.002 0.000 1.354 285 L HN 0.906 nan 8.230 nan 0.000 0.415 286 T N 2.117 116.670 114.554 -0.002 0.000 3.704 286 T HA -0.148 4.202 4.350 0.000 0.000 0.388 286 T C 0.515 175.213 174.700 -0.002 0.000 0.763 286 T CA 0.535 62.633 62.100 -0.003 0.000 2.005 286 T CB -1.654 67.210 68.868 -0.007 0.000 1.752 286 T HN 1.261 nan 8.240 nan 0.000 0.747 287 G N 0.509 109.309 108.800 -0.000 0.000 2.187 287 G HA2 0.442 4.402 3.960 0.000 0.000 0.239 287 G HA3 0.442 4.402 3.960 0.000 0.000 0.239 287 G C 1.261 176.163 174.900 0.003 0.000 1.200 287 G CA 0.427 45.528 45.100 0.002 0.000 0.888 287 G HN 2.084 nan 8.290 nan 0.000 0.482 288 G N -0.259 108.544 108.800 0.006 0.000 2.205 288 G HA2 -0.010 3.950 3.960 0.000 0.000 0.180 288 G HA3 -0.010 3.950 3.960 0.000 0.000 0.180 288 G C -0.044 174.863 174.900 0.012 0.000 1.004 288 G CA 0.153 45.258 45.100 0.009 0.000 0.670 288 G HN 1.530 nan 8.290 nan 0.000 0.496 289 V N 0.762 120.682 119.914 0.009 0.000 2.808 289 V HA 0.714 4.834 4.120 0.000 0.000 0.308 289 V C -1.440 174.662 176.094 0.012 0.000 1.099 289 V CA -0.782 61.523 62.300 0.010 0.000 0.920 289 V CB 2.163 33.982 31.823 -0.007 0.000 1.014 289 V HN 0.278 nan 8.190 nan 0.000 0.425 290 D N 2.027 122.440 120.400 0.022 0.000 2.619 290 D HA 0.664 5.304 4.640 0.000 0.000 0.241 290 D C 0.842 177.156 176.300 0.023 0.000 1.087 290 D CA 0.144 54.157 54.000 0.022 0.000 0.851 290 D CB 2.621 43.440 40.800 0.031 0.000 1.474 290 D HN 0.566 nan 8.370 nan 0.000 0.478 291 A N 3.910 126.739 122.820 0.015 0.000 1.896 291 A HA -0.292 4.028 4.320 0.000 0.000 0.220 291 A C 1.539 179.138 177.584 0.025 0.000 1.206 291 A CA 1.790 53.834 52.037 0.012 0.000 0.647 291 A CB -0.574 18.426 19.000 0.001 0.000 0.828 291 A HN 0.696 nan 8.150 nan 0.000 0.455 292 N N 0.002 118.718 118.700 0.028 0.000 2.520 292 N HA 0.037 4.777 4.740 0.000 0.000 0.185 292 N C 1.402 176.956 175.510 0.074 0.000 1.068 292 N CA 1.237 54.311 53.050 0.041 0.000 0.911 292 N CB -0.415 38.095 38.487 0.038 0.000 0.961 292 N HN 0.566 nan 8.380 nan 0.000 0.446 293 A N -0.173 122.689 122.820 0.070 0.000 2.044 293 A HA 0.171 4.492 4.320 0.000 0.000 0.213 293 A C 1.973 179.584 177.584 0.046 0.000 1.169 293 A CA 0.140 52.228 52.037 0.086 0.000 0.724 293 A CB -0.089 18.974 19.000 0.105 0.000 0.840 293 A HN 0.063 nan 8.150 nan 0.000 0.463 294 L N -0.684 120.562 121.223 0.038 0.000 2.017 294 L HA -0.178 4.162 4.340 0.000 0.000 0.208 294 L C 2.457 179.352 176.870 0.040 0.000 1.073 294 L CA 2.082 56.930 54.840 0.014 0.000 0.745 294 L CB -1.059 41.004 42.059 0.005 0.000 0.894 294 L HN 0.620 nan 8.230 nan 0.000 0.432 295 H N 0.059 119.106 119.070 -0.039 0.000 2.390 295 H HA -0.151 4.405 4.556 0.000 0.000 0.298 295 H C 2.183 177.459 175.328 -0.087 0.000 1.106 295 H CA 1.377 57.402 56.048 -0.038 0.000 1.297 295 H CB 0.395 30.136 29.762 -0.035 0.000 1.375 295 H HN 0.161 nan 8.280 nan 0.000 0.509 296 R N 0.149 120.507 120.500 -0.236 0.000 2.070 296 R HA -0.054 4.286 4.340 0.000 0.000 0.227 296 R C -0.504 175.471 176.300 -0.542 0.000 1.147 296 R CA 1.166 56.907 56.100 -0.598 0.000 0.924 296 R CB -2.061 27.501 30.300 -1.229 0.000 0.827 296 R HN 0.474 nan 8.270 nan 0.000 0.431 297 P HA -0.100 nan 4.420 nan 0.000 0.221 297 P C 0.778 178.246 177.300 0.281 0.000 1.145 297 P CA 1.308 64.438 63.100 0.050 0.000 0.795 297 P CB -0.042 31.879 31.700 0.368 0.000 0.775 298 K N -0.356 120.198 120.400 0.257 0.000 2.217 298 K HA -0.001 4.319 4.320 0.000 0.000 0.202 298 K C 2.331 178.992 176.600 0.102 0.000 1.051 298 K CA 0.652 57.128 56.287 0.314 0.000 0.952 298 K CB -0.002 32.616 32.500 0.196 0.000 0.736 298 K HN 0.120 nan 8.250 nan 0.000 0.453 299 R N -0.375 120.079 120.500 -0.077 0.000 2.161 299 R HA -0.005 4.335 4.340 0.000 0.000 0.213 299 R C 2.058 178.328 176.300 -0.050 0.000 1.055 299 R CA 0.541 56.552 56.100 -0.148 0.000 0.996 299 R CB -0.109 29.992 30.300 -0.332 0.000 0.901 299 R HN 0.185 nan 8.270 nan 0.000 0.456 300 F N 0.398 120.283 119.950 -0.109 0.000 2.163 300 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 300 F C 1.957 177.743 175.800 -0.024 0.000 1.094 300 F CA 1.110 59.078 58.000 -0.054 0.000 1.290 300 F CB -0.206 38.803 39.000 0.016 0.000 1.017 300 F HN -0.117 nan 8.300 nan 0.000 0.483 301 F N 1.085 121.068 119.950 0.055 0.000 2.118 301 F HA 0.193 4.720 4.527 0.000 0.000 0.293 301 F C 2.297 178.004 175.800 -0.154 0.000 1.102 301 F CA 1.561 59.495 58.000 -0.110 0.000 1.247 301 F CB -1.143 37.692 39.000 -0.275 0.000 1.017 301 F HN -0.085 nan 8.300 nan 0.000 0.475 302 G N -0.424 108.289 108.800 -0.145 0.000 2.916 302 G HA2 0.065 4.025 3.960 0.000 0.000 0.205 302 G HA3 0.065 4.025 3.960 0.000 0.000 0.205 302 G C 1.392 176.157 174.900 -0.226 0.000 1.163 302 G CA 0.480 45.447 45.100 -0.221 0.000 0.821 302 G HN 0.579 nan 8.290 nan 0.000 0.515 303 A N -0.282 122.368 122.820 -0.283 0.000 2.218 303 A HA 0.691 5.011 4.320 0.000 0.000 0.209 303 A C 1.629 179.079 177.584 -0.223 0.000 1.168 303 A CA 0.725 52.601 52.037 -0.269 0.000 0.804 303 A CB -0.021 18.751 19.000 -0.381 0.000 0.834 303 A HN 0.630 nan 8.150 nan 0.000 0.482 304 A N 0.879 123.520 122.820 -0.299 0.000 2.407 304 A HA 0.615 4.935 4.320 0.000 0.000 0.248 304 A C 0.564 178.062 177.584 -0.143 0.000 1.082 304 A CA -0.015 51.884 52.037 -0.230 0.000 0.785 304 A CB 0.169 18.969 19.000 -0.334 0.000 1.020 304 A HN 0.780 nan 8.150 nan 0.000 0.489 305 R N 0.362 120.812 120.500 -0.083 0.000 2.780 305 R HA 0.413 4.753 4.340 0.000 0.000 0.280 305 R C -1.572 174.675 176.300 -0.087 0.000 1.016 305 R CA -0.949 55.100 56.100 -0.085 0.000 0.854 305 R CB 0.704 30.973 30.300 -0.051 0.000 1.293 305 R HN 0.575 nan 8.270 nan 0.000 0.483 306 N N 0.450 119.089 118.700 -0.101 0.000 2.392 306 N HA 0.368 5.108 4.740 0.000 0.000 0.283 306 N C -1.320 174.123 175.510 -0.112 0.000 1.003 306 N CA -0.583 52.413 53.050 -0.091 0.000 0.892 306 N CB 2.141 40.586 38.487 -0.070 0.000 1.193 306 N HN 0.482 nan 8.380 nan 0.000 0.487 307 V N 3.342 123.182 119.914 -0.123 0.000 2.539 307 V HA 0.232 4.352 4.120 0.000 0.000 0.292 307 V C 1.461 177.493 176.094 -0.103 0.000 1.045 307 V CA -0.477 61.734 62.300 -0.148 0.000 0.945 307 V CB 1.459 33.157 31.823 -0.207 0.000 0.993 307 V HN 0.838 nan 8.190 nan 0.000 0.464 308 E N 2.256 122.399 120.200 -0.096 0.000 2.086 308 E HA -0.127 4.223 4.350 0.000 0.000 0.190 308 E C 1.534 178.095 176.600 -0.064 0.000 0.975 308 E CA 0.889 57.248 56.400 -0.067 0.000 0.813 308 E CB 0.261 29.926 29.700 -0.058 0.000 0.768 308 E HN 0.838 nan 8.360 nan 0.000 0.457 309 E N -0.094 120.058 120.200 -0.080 0.000 2.204 309 E HA 0.064 4.414 4.350 0.000 0.000 0.195 309 E C 0.514 177.076 176.600 -0.063 0.000 0.990 309 E CA 1.002 57.360 56.400 -0.069 0.000 0.821 309 E CB 0.301 29.953 29.700 -0.081 0.000 0.750 309 E HN 0.351 nan 8.360 nan 0.000 0.477 310 G N -2.131 106.623 108.800 -0.076 0.000 2.339 310 G HA2 0.427 4.387 3.960 0.000 0.000 0.381 310 G HA3 0.427 4.387 3.960 0.000 0.000 0.381 310 G C -0.203 174.651 174.900 -0.078 0.000 1.400 310 G CA -0.417 44.647 45.100 -0.060 0.000 1.002 310 G HN 0.724 nan 8.290 nan 0.000 0.633 311 G N -1.419 107.350 108.800 -0.050 0.000 2.690 311 G HA2 0.494 4.454 3.960 0.000 0.000 0.686 311 G HA3 0.494 4.454 3.960 0.000 0.000 0.686 311 G C -0.306 174.561 174.900 -0.056 0.000 1.277 311 G CA 0.411 45.482 45.100 -0.048 0.000 0.799 311 G HN 2.157 nan 8.290 nan 0.000 0.613 312 S N -0.090 115.589 115.700 -0.036 0.000 2.779 312 S HA 0.579 5.049 4.470 0.000 0.000 0.293 312 S C -0.693 173.892 174.600 -0.025 0.000 1.150 312 S CA -0.577 57.600 58.200 -0.038 0.000 1.057 312 S CB 1.715 64.894 63.200 -0.034 0.000 1.021 312 S HN 1.593 nan 8.310 nan 0.000 0.485 313 L N 3.232 124.440 121.223 -0.026 0.000 2.342 313 L HA 0.734 5.074 4.340 0.000 0.000 0.276 313 L C -0.967 175.870 176.870 -0.055 0.000 0.997 313 L CA 0.337 55.169 54.840 -0.014 0.000 0.838 313 L CB 1.401 43.494 42.059 0.057 0.000 1.224 313 L HN 0.622 nan 8.230 nan 0.000 0.416 314 T N 6.654 121.171 114.554 -0.063 0.000 2.847 314 T HA 0.576 4.926 4.350 0.000 0.000 0.291 314 T C -0.292 174.364 174.700 -0.074 0.000 0.998 314 T CA -0.134 61.920 62.100 -0.076 0.000 0.967 314 T CB 0.831 69.665 68.868 -0.056 0.000 0.954 314 T HN 0.423 nan 8.240 nan 0.000 0.441 315 I N 4.377 124.883 120.570 -0.107 0.000 2.330 315 I HA 0.416 4.587 4.170 0.000 0.000 0.289 315 I C -0.499 175.646 176.117 0.046 0.000 1.001 315 I CA -0.864 60.404 61.300 -0.053 0.000 1.193 315 I CB 1.034 38.957 38.000 -0.128 0.000 1.345 315 I HN 0.371 nan 8.210 nan 0.000 0.461 316 I N 6.007 126.621 120.570 0.074 0.000 2.371 316 I HA 0.541 4.711 4.170 0.000 0.000 0.282 316 I C 0.428 176.608 176.117 0.104 0.000 1.031 316 I CA -0.139 61.218 61.300 0.096 0.000 1.180 316 I CB 1.007 39.040 38.000 0.056 0.000 1.336 316 I HN 0.604 nan 8.210 nan 0.000 0.467 317 A N 4.987 127.881 122.820 0.124 0.000 2.344 317 A HA 0.922 5.242 4.320 0.000 0.000 0.307 317 A C 0.035 177.626 177.584 0.011 0.000 1.151 317 A CA -0.457 51.617 52.037 0.062 0.000 0.842 317 A CB 1.486 20.513 19.000 0.046 0.000 1.350 317 A HN 0.627 nan 8.150 nan 0.000 0.459 318 T N -1.711 112.837 114.554 -0.010 0.000 2.855 318 T HA 0.782 5.132 4.350 0.000 0.000 0.281 318 T C -0.298 174.392 174.700 -0.016 0.000 1.007 318 T CA 0.052 62.144 62.100 -0.012 0.000 1.009 318 T CB 1.467 70.333 68.868 -0.004 0.000 0.983 318 T HN 1.777 nan 8.240 nan 0.000 0.455 319 A N 2.465 125.286 122.820 0.002 0.000 2.423 319 A HA 0.846 5.166 4.320 0.000 0.000 0.304 319 A C -1.206 176.400 177.584 0.036 0.000 1.104 319 A CA -0.962 51.104 52.037 0.049 0.000 0.757 319 A CB 1.115 20.192 19.000 0.128 0.000 1.313 319 A HN 0.741 nan 8.150 nan 0.000 0.423 320 L N 0.603 121.851 121.223 0.042 0.000 2.334 320 L HA 0.835 5.175 4.340 0.000 0.000 0.270 320 L C 0.017 176.858 176.870 -0.048 0.000 1.018 320 L CA -0.197 54.642 54.840 -0.002 0.000 0.811 320 L CB 1.459 43.520 42.059 0.003 0.000 1.271 320 L HN 0.793 nan 8.230 nan 0.000 0.443 321 I N -2.866 117.644 120.570 -0.100 0.000 3.434 321 I HA 0.456 4.626 4.170 0.000 0.000 0.317 321 I C -0.860 175.182 176.117 -0.124 0.000 1.230 321 I CA -1.058 60.125 61.300 -0.195 0.000 0.918 321 I CB 1.712 39.481 38.000 -0.384 0.000 1.337 321 I HN 0.674 nan 8.210 nan 0.000 0.482 322 D N 0.516 120.835 120.400 -0.136 0.000 2.730 322 D HA -0.311 4.329 4.640 0.000 0.000 0.227 322 D C 0.783 177.052 176.300 -0.053 0.000 1.196 322 D CA 1.417 55.368 54.000 -0.081 0.000 0.620 322 D CB -1.520 39.239 40.800 -0.068 0.000 1.012 322 D HN 1.040 nan 8.370 nan 0.000 0.411 323 T N -3.621 110.904 114.554 -0.047 0.000 2.898 323 T HA 0.375 4.725 4.350 0.000 0.000 0.241 323 T C 1.707 176.393 174.700 -0.023 0.000 1.024 323 T CA 1.525 63.607 62.100 -0.030 0.000 1.174 323 T CB 0.225 69.079 68.868 -0.023 0.000 0.873 323 T HN 1.315 nan 8.240 nan 0.000 0.422 324 G N 0.158 108.945 108.800 -0.021 0.000 2.245 324 G HA2 0.166 4.126 3.960 0.000 0.000 0.116 324 G HA3 0.166 4.126 3.960 0.000 0.000 0.116 324 G C -0.150 174.744 174.900 -0.011 0.000 1.054 324 G CA 0.125 45.215 45.100 -0.016 0.000 0.728 324 G HN 0.927 nan 8.290 nan 0.000 0.483 325 S N -0.044 115.651 115.700 -0.009 0.000 2.668 325 S HA 0.599 5.069 4.470 0.000 0.000 0.277 325 S C 0.692 175.291 174.600 -0.001 0.000 1.170 325 S CA -0.549 57.648 58.200 -0.005 0.000 0.994 325 S CB 0.715 63.913 63.200 -0.004 0.000 1.051 325 S HN 0.541 nan 8.310 nan 0.000 0.484 329 E N 1.581 121.801 120.200 0.033 0.000 2.028 329 E HA -0.039 4.311 4.350 0.000 0.000 0.191 329 E C 2.300 178.937 176.600 0.061 0.000 0.988 329 E CA 0.762 57.203 56.400 0.068 0.000 0.799 329 E CB -0.425 29.299 29.700 0.040 0.000 0.755 329 E HN 0.122 nan 8.360 nan 0.000 0.447 330 V N 2.009 121.921 119.914 -0.002 0.000 2.324 330 V HA -0.266 3.854 4.120 0.000 0.000 0.250 330 V C 2.439 178.444 176.094 -0.148 0.000 1.060 330 V CA 1.512 63.776 62.300 -0.059 0.000 1.042 330 V CB -0.482 31.303 31.823 -0.062 0.000 0.650 330 V HN 0.183 nan 8.190 nan 0.000 0.450 331 I N -0.921 119.564 120.570 -0.142 0.000 2.045 331 I HA -0.322 3.848 4.170 0.000 0.000 0.233 331 I C 2.441 178.360 176.117 -0.329 0.000 1.048 331 I CA 2.559 63.678 61.300 -0.301 0.000 1.313 331 I CB -0.662 37.273 38.000 -0.108 0.000 1.043 331 I HN 0.448 nan 8.210 nan 0.000 0.393 332 Y N 1.798 122.007 120.300 -0.152 0.000 2.241 332 Y HA -0.290 4.260 4.550 -0.001 0.000 0.286 332 Y C 2.251 178.110 175.900 -0.067 0.000 1.166 332 Y CA 1.827 59.894 58.100 -0.055 0.000 1.203 332 Y CB -0.361 38.097 38.460 -0.003 0.000 0.977 332 Y HN 0.245 nan 8.280 nan 0.000 0.529 333 E N -0.460 119.608 120.200 -0.220 0.000 2.216 333 E HA -0.129 4.221 4.350 0.000 0.000 0.192 333 E C 1.881 178.314 176.600 -0.280 0.000 0.988 333 E CA 0.837 57.069 56.400 -0.280 0.000 0.834 333 E CB 0.084 29.753 29.700 -0.051 0.000 0.772 333 E HN 0.476 nan 8.360 nan 0.000 0.479 334 E N -0.150 119.846 120.200 -0.340 0.000 2.190 334 E HA -0.027 4.323 4.350 0.000 0.000 0.191 334 E C 1.646 178.116 176.600 -0.216 0.000 0.978 334 E CA 0.672 56.884 56.400 -0.313 0.000 0.839 334 E CB -0.050 29.395 29.700 -0.425 0.000 0.787 334 E HN 0.340 nan 8.360 nan 0.000 0.473 335 F N 1.143 121.003 119.950 -0.150 0.000 2.335 335 F HA 0.047 4.575 4.527 0.002 0.000 0.296 335 F C 2.433 178.157 175.800 -0.127 0.000 1.091 335 F CA 0.224 58.125 58.000 -0.164 0.000 1.399 335 F CB 0.072 38.791 39.000 -0.468 0.000 1.067 335 F HN -0.062 nan 8.300 nan 0.000 0.520 336 K N 1.139 121.452 120.400 -0.145 0.000 2.089 336 K HA -0.199 4.121 4.320 0.000 0.000 0.210 336 K C 2.251 178.828 176.600 -0.039 0.000 1.048 336 K CA 1.717 57.864 56.287 -0.234 0.000 0.926 336 K CB -0.689 31.448 32.500 -0.604 0.000 0.714 336 K HN 0.345 nan 8.250 nan 0.000 0.448 337 G N 0.094 108.882 108.800 -0.020 0.000 2.404 337 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 337 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 337 G C 1.578 176.535 174.900 0.095 0.000 1.174 337 G CA 1.539 46.657 45.100 0.030 0.000 0.780 337 G HN 0.557 nan 8.290 nan 0.000 0.537 338 T N -0.222 114.434 114.554 0.171 0.000 2.701 338 T HA 0.139 4.489 4.350 0.000 0.000 0.263 338 T C 1.708 176.521 174.700 0.188 0.000 1.040 338 T CA 0.807 63.028 62.100 0.202 0.000 1.147 338 T CB -0.869 68.198 68.868 0.331 0.000 0.865 338 T HN 0.378 nan 8.240 nan 0.000 0.426 339 G N 2.848 111.840 108.800 0.320 0.000 2.414 339 G HA2 0.380 4.340 3.960 0.000 0.000 0.236 339 G HA3 0.380 4.340 3.960 0.000 0.000 0.236 339 G C -0.145 174.836 174.900 0.135 0.000 1.293 339 G CA -0.589 44.666 45.100 0.259 0.000 0.869 339 G HN 0.829 nan 8.290 nan 0.000 0.556 343 L N 3.647 124.886 121.223 0.026 0.000 2.406 343 L HA 0.457 4.797 4.340 0.000 0.000 0.270 343 L C -1.469 175.380 176.870 -0.037 0.000 0.982 343 L CA -0.280 54.582 54.840 0.037 0.000 0.843 343 L CB 1.345 43.421 42.059 0.027 0.000 1.225 343 L HN 0.671 nan 8.230 nan 0.000 0.412 344 H N 5.510 124.605 119.070 0.041 0.000 2.457 344 H HA 0.557 5.113 4.556 -0.000 0.000 0.335 344 H C -0.885 174.465 175.328 0.035 0.000 1.115 344 H CA -0.531 55.541 56.048 0.040 0.000 1.219 344 H CB 2.096 31.876 29.762 0.030 0.000 1.471 344 H HN 0.488 nan 8.280 nan 0.000 0.491 345 L N 1.013 122.306 121.223 0.115 0.000 2.322 345 L HA 0.381 4.721 4.340 0.000 0.000 0.269 345 L C 0.398 177.315 176.870 0.078 0.000 1.012 345 L CA -0.609 54.286 54.840 0.091 0.000 0.815 345 L CB 2.035 44.139 42.059 0.074 0.000 1.295 345 L HN 0.407 nan 8.230 nan 0.000 0.438 346 S N -0.501 115.235 115.700 0.059 0.000 2.566 346 S HA 0.461 4.931 4.470 0.000 0.000 0.298 346 S C 0.346 174.961 174.600 0.025 0.000 1.083 346 S CA -0.598 57.623 58.200 0.034 0.000 0.978 346 S CB 1.880 65.091 63.200 0.019 0.000 1.073 346 S HN 0.649 nan 8.310 nan 0.000 0.491 347 R N 1.487 121.995 120.500 0.013 0.000 2.210 347 R HA 0.252 4.592 4.340 0.000 0.000 0.203 347 R C 1.546 177.843 176.300 -0.005 0.000 1.010 347 R CA 0.971 57.078 56.100 0.012 0.000 1.008 347 R CB -0.034 30.271 30.300 0.008 0.000 0.923 347 R HN 0.603 nan 8.270 nan 0.000 0.469 348 K N 0.014 120.406 120.400 -0.013 0.000 2.116 348 K HA -0.000 4.320 4.320 0.000 0.000 0.203 348 K C 1.727 178.301 176.600 -0.045 0.000 1.052 348 K CA 1.162 57.434 56.287 -0.025 0.000 0.952 348 K CB 0.049 32.536 32.500 -0.021 0.000 0.729 348 K HN 0.210 nan 8.250 nan 0.000 0.446 349 I N 1.125 121.669 120.570 -0.045 0.000 2.546 349 I HA -0.152 4.018 4.170 0.000 0.000 0.255 349 I C 2.370 178.393 176.117 -0.157 0.000 1.163 349 I CA 0.755 62.009 61.300 -0.077 0.000 1.457 349 I CB -0.279 37.695 38.000 -0.043 0.000 1.092 349 I HN 0.102 nan 8.210 nan 0.000 0.434 350 A N 0.445 123.198 122.820 -0.113 0.000 1.984 350 A HA -0.044 4.276 4.320 0.000 0.000 0.214 350 A C 2.139 179.639 177.584 -0.140 0.000 1.173 350 A CA 0.591 52.532 52.037 -0.160 0.000 0.673 350 A CB -0.263 18.778 19.000 0.069 0.000 0.830 350 A HN 0.326 nan 8.150 nan 0.000 0.453 351 E N -0.140 120.017 120.200 -0.071 0.000 2.204 351 E HA -0.145 4.205 4.350 0.000 0.000 0.194 351 E C 1.628 178.184 176.600 -0.073 0.000 0.989 351 E CA 0.997 57.371 56.400 -0.043 0.000 0.824 351 E CB -0.059 29.627 29.700 -0.024 0.000 0.756 351 E HN 0.552 nan 8.360 nan 0.000 0.477 352 K N 0.752 121.083 120.400 -0.115 0.000 2.551 352 K HA -0.025 4.295 4.320 0.000 0.000 0.192 352 K C 0.122 176.616 176.600 -0.176 0.000 1.027 352 K CA 0.061 56.278 56.287 -0.117 0.000 1.059 352 K CB 0.078 32.513 32.500 -0.109 0.000 0.831 352 K HN -0.129 nan 8.250 nan 0.000 0.508 353 R N -0.431 119.914 120.500 -0.258 0.000 3.525 353 R HA -0.137 4.203 4.340 0.000 0.000 0.276 353 R C -1.502 174.458 176.300 -0.568 0.000 1.116 353 R CA 0.560 56.457 56.100 -0.338 0.000 0.745 353 R CB -1.824 28.442 30.300 -0.058 0.000 1.185 353 R HN -0.007 nan 8.270 nan 0.000 0.454 354 V N 2.137 121.611 119.914 -0.733 0.000 2.370 354 V HA 0.556 4.676 4.120 0.000 0.000 0.283 354 V C -0.174 175.490 176.094 -0.717 0.000 1.023 354 V CA -0.151 61.838 62.300 -0.519 0.000 0.857 354 V CB 0.994 32.668 31.823 -0.248 0.000 0.985 354 V HN 0.154 nan 8.190 nan 0.000 0.443 355 F N 5.498 125.458 119.950 0.017 0.000 2.577 355 F HA 0.664 5.191 4.527 -0.000 0.000 0.318 355 F C -2.045 173.768 175.800 0.021 0.000 1.065 355 F CA -2.645 55.367 58.000 0.020 0.000 0.929 355 F CB 1.596 40.606 39.000 0.017 0.000 1.237 355 F HN 0.299 nan 8.300 nan 0.000 0.468 356 P HA 0.255 nan 4.420 nan 0.000 0.275 356 P C -0.893 176.515 177.300 0.180 0.000 1.227 356 P CA -0.323 62.928 63.100 0.253 0.000 0.781 356 P CB 1.208 33.004 31.700 0.160 0.000 0.906 357 A N 4.843 127.788 122.820 0.209 0.000 3.126 357 A HA 0.346 4.666 4.320 0.000 0.000 0.268 357 A C 0.501 178.147 177.584 0.102 0.000 1.605 357 A CA -0.526 51.566 52.037 0.092 0.000 1.305 357 A CB -1.126 17.906 19.000 0.053 0.000 1.160 357 A HN 0.486 nan 8.150 nan 0.000 0.609 358 I N 0.165 120.801 120.570 0.110 0.000 2.437 358 I HA 0.171 4.341 4.170 0.000 0.000 0.298 358 I C -0.127 176.062 176.117 0.119 0.000 0.984 358 I CA -0.723 60.649 61.300 0.119 0.000 1.214 358 I CB 1.647 39.731 38.000 0.139 0.000 1.365 358 I HN 0.235 nan 8.210 nan 0.000 0.469 359 D N 5.048 125.514 120.400 0.110 0.000 2.508 359 D HA -0.031 4.609 4.640 0.000 0.000 0.224 359 D C 0.903 177.260 176.300 0.095 0.000 1.171 359 D CA 0.113 54.165 54.000 0.087 0.000 1.006 359 D CB 0.076 40.911 40.800 0.057 0.000 1.073 359 D HN 0.435 nan 8.370 nan 0.000 0.513 360 Y N 3.786 124.083 120.300 -0.006 0.000 2.096 360 Y HA -0.390 4.160 4.550 0.000 0.000 0.278 360 Y C 1.766 177.635 175.900 -0.053 0.000 1.192 360 Y CA 1.967 60.057 58.100 -0.017 0.000 1.143 360 Y CB -0.060 38.386 38.460 -0.023 0.000 0.963 360 Y HN 0.353 nan 8.280 nan 0.000 0.505 361 N N 0.056 118.755 118.700 -0.001 0.000 2.069 361 N HA -0.215 4.525 4.740 0.000 0.000 0.191 361 N C 2.083 177.481 175.510 -0.187 0.000 1.031 361 N CA 1.817 54.778 53.050 -0.147 0.000 0.852 361 N CB -0.541 37.829 38.487 -0.196 0.000 1.018 361 N HN 0.411 nan 8.380 nan 0.000 0.423 362 R N 0.680 121.097 120.500 -0.139 0.000 2.115 362 R HA 0.105 4.445 4.340 0.000 0.000 0.226 362 R C 0.505 176.759 176.300 -0.076 0.000 1.100 362 R CA 0.319 56.323 56.100 -0.160 0.000 0.980 362 R CB 0.134 30.287 30.300 -0.245 0.000 0.875 362 R HN 0.080 nan 8.270 nan 0.000 0.445 363 S N -0.936 114.742 115.700 -0.036 0.000 2.587 363 S HA 0.473 4.943 4.470 0.000 0.000 0.260 363 S C 0.246 174.791 174.600 -0.091 0.000 1.353 363 S CA 0.209 58.410 58.200 0.002 0.000 0.995 363 S CB 1.368 64.553 63.200 -0.025 0.000 0.912 363 S HN 0.598 nan 8.310 nan 0.000 0.568 364 G N 0.049 108.819 108.800 -0.049 0.000 2.345 364 G HA2 0.405 4.365 3.960 0.000 0.000 0.310 364 G HA3 0.405 4.365 3.960 0.000 0.000 0.310 364 G C -0.916 173.980 174.900 -0.006 0.000 1.476 364 G CA -0.426 44.633 45.100 -0.070 0.000 0.978 364 G HN 0.934 nan 8.290 nan 0.000 0.656 365 T N -1.377 113.177 114.554 0.000 0.000 2.924 365 T HA 0.814 5.164 4.350 0.000 0.000 0.291 365 T C 0.032 174.752 174.700 0.033 0.000 1.045 365 T CA -0.910 61.206 62.100 0.028 0.000 1.015 365 T CB 2.148 71.035 68.868 0.031 0.000 1.103 365 T HN 0.674 nan 8.240 nan 0.000 0.496 366 R N 1.277 121.802 120.500 0.041 0.000 2.410 366 R HA 0.430 4.770 4.340 0.000 0.000 0.288 366 R C -0.154 176.152 176.300 0.010 0.000 1.051 366 R CA -0.900 55.219 56.100 0.031 0.000 1.021 366 R CB 0.441 30.767 30.300 0.044 0.000 1.032 366 R HN 0.624 nan 8.270 nan 0.000 0.481 367 K N 1.704 122.091 120.400 -0.022 0.000 3.244 367 K HA -0.231 4.089 4.320 0.000 0.000 0.270 367 K C -0.024 176.578 176.600 0.003 0.000 1.016 367 K CA 0.690 56.944 56.287 -0.056 0.000 0.754 367 K CB -1.122 31.273 32.500 -0.175 0.000 1.326 367 K HN 0.805 nan 8.250 nan 0.000 0.465 368 E N 0.883 121.115 120.200 0.053 0.000 2.204 368 E HA -0.190 4.160 4.350 0.000 0.000 0.195 368 E C 1.845 178.476 176.600 0.051 0.000 0.990 368 E CA 1.292 57.737 56.400 0.075 0.000 0.821 368 E CB 0.127 29.917 29.700 0.151 0.000 0.750 368 E HN 0.532 nan 8.360 nan 0.000 0.477 369 E N 1.100 121.315 120.200 0.025 0.000 2.338 369 E HA -0.184 4.166 4.350 0.000 0.000 0.197 369 E C 1.708 178.299 176.600 -0.016 0.000 1.007 369 E CA 0.782 57.173 56.400 -0.015 0.000 0.849 369 E CB -0.196 29.470 29.700 -0.057 0.000 0.774 369 E HN 0.373 nan 8.360 nan 0.000 0.506 370 L N -0.043 121.174 121.223 -0.009 0.000 2.554 370 L HA 0.053 4.393 4.340 0.000 0.000 0.226 370 L C 1.290 178.161 176.870 0.003 0.000 1.137 370 L CA 0.187 55.023 54.840 -0.005 0.000 0.863 370 L CB -0.084 41.975 42.059 0.001 0.000 0.985 370 L HN 0.054 nan 8.230 nan 0.000 0.451 371 L N -1.399 119.829 121.223 0.008 0.000 2.966 371 L HA 0.189 4.529 4.340 0.000 0.000 0.262 371 L C 0.591 177.465 176.870 0.007 0.000 1.165 371 L CA 0.280 55.126 54.840 0.010 0.000 0.978 371 L CB 0.620 42.688 42.059 0.016 0.000 1.337 371 L HN 0.103 nan 8.230 nan 0.000 0.563 372 T N -3.330 111.226 114.554 0.002 0.000 2.912 372 T HA 0.540 4.891 4.350 0.000 0.000 0.299 372 T C 0.079 174.764 174.700 -0.025 0.000 1.052 372 T CA -0.573 61.522 62.100 -0.007 0.000 0.996 372 T CB 1.623 70.499 68.868 0.014 0.000 1.070 372 T HN 0.050 nan 8.240 nan 0.000 0.465 373 T N 1.482 116.010 114.554 -0.044 0.000 2.930 373 T HA 0.145 4.495 4.350 0.000 0.000 0.306 373 T C 1.509 176.176 174.700 -0.055 0.000 1.045 373 T CA -0.633 61.437 62.100 -0.050 0.000 1.134 373 T CB 0.714 69.543 68.868 -0.065 0.000 0.961 373 T HN 0.641 nan 8.240 nan 0.000 0.545 374 Q N 1.990 121.761 119.800 -0.049 0.000 2.182 374 Q HA -0.276 4.064 4.340 0.000 0.000 0.213 374 Q C 2.006 177.982 176.000 -0.040 0.000 1.000 374 Q CA 2.549 58.319 55.803 -0.054 0.000 0.889 374 Q CB -0.275 28.437 28.738 -0.044 0.000 0.932 374 Q HN 0.893 nan 8.270 nan 0.000 0.415 375 E N 0.659 120.836 120.200 -0.037 0.000 2.007 375 E HA -0.213 4.137 4.350 0.000 0.000 0.194 375 E C 1.990 178.537 176.600 -0.088 0.000 0.999 375 E CA 1.402 57.789 56.400 -0.022 0.000 0.811 375 E CB -0.262 29.413 29.700 -0.043 0.000 0.762 375 E HN 0.567 nan 8.360 nan 0.000 0.450 376 E N 1.229 121.297 120.200 -0.220 0.000 2.153 376 E HA -0.230 4.120 4.350 0.000 0.000 0.194 376 E C 2.133 178.716 176.600 -0.028 0.000 0.988 376 E CA 0.880 57.134 56.400 -0.244 0.000 0.811 376 E CB -0.135 29.419 29.700 -0.244 0.000 0.746 376 E HN 0.178 nan 8.360 nan 0.000 0.466 377 L N 1.334 122.561 121.223 0.006 0.000 2.027 377 L HA -0.153 4.187 4.340 0.000 0.000 0.206 377 L C 2.381 179.350 176.870 0.164 0.000 1.074 377 L CA 1.940 56.834 54.840 0.091 0.000 0.745 377 L CB -0.773 41.294 42.059 0.012 0.000 0.898 377 L HN 0.131 nan 8.230 nan 0.000 0.433 378 Q N -0.506 119.342 119.800 0.079 0.000 2.152 378 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 378 Q C 0.447 176.602 176.000 0.257 0.000 0.985 378 Q CA 1.384 57.255 55.803 0.115 0.000 0.863 378 Q CB -0.015 28.768 28.738 0.075 0.000 0.904 378 Q HN 0.337 nan 8.270 nan 0.000 0.422 382 I N 1.741 122.505 120.570 0.323 0.000 2.118 382 I HA -0.381 3.789 4.170 0.000 0.000 0.241 382 I C 2.366 178.565 176.117 0.136 0.000 1.070 382 I CA 1.788 63.210 61.300 0.204 0.000 1.327 382 I CB -0.813 37.298 38.000 0.185 0.000 1.034 382 I HN -0.045 nan 8.210 nan 0.000 0.405 383 L N 0.391 121.704 121.223 0.151 0.000 2.079 383 L HA -0.264 4.076 4.340 0.000 0.000 0.210 383 L C 2.786 179.716 176.870 0.101 0.000 1.081 383 L CA 1.312 56.217 54.840 0.108 0.000 0.752 383 L CB -0.224 41.917 42.059 0.137 0.000 0.896 383 L HN 0.175 nan 8.230 nan 0.000 0.433 384 R N 0.250 120.839 120.500 0.150 0.000 2.073 384 R HA -0.159 4.181 4.340 0.000 0.000 0.234 384 R C 2.236 178.571 176.300 0.058 0.000 1.134 384 R CA 1.473 57.660 56.100 0.146 0.000 0.952 384 R CB -0.240 29.994 30.300 -0.110 0.000 0.850 384 R HN 0.153 nan 8.270 nan 0.000 0.433 385 K N 0.371 120.770 120.400 -0.002 0.000 2.032 385 K HA -0.147 4.173 4.320 0.000 0.000 0.209 385 K C 2.195 178.790 176.600 -0.007 0.000 1.048 385 K CA 1.832 58.113 56.287 -0.010 0.000 0.927 385 K CB -0.543 31.967 32.500 0.017 0.000 0.712 385 K HN 0.313 nan 8.250 nan 0.000 0.441 386 I N 0.934 121.493 120.570 -0.018 0.000 2.142 386 I HA -0.259 3.911 4.170 0.000 0.000 0.240 386 I C 2.281 178.306 176.117 -0.153 0.000 1.078 386 I CA 0.982 62.232 61.300 -0.082 0.000 1.343 386 I CB -0.215 37.724 38.000 -0.101 0.000 1.046 386 I HN 0.049 nan 8.210 nan 0.000 0.405 387 I N -0.028 120.442 120.570 -0.167 0.000 2.439 387 I HA -0.248 3.922 4.170 0.000 0.000 0.251 387 I C 2.550 178.643 176.117 -0.040 0.000 1.139 387 I CA 1.263 62.423 61.300 -0.233 0.000 1.438 387 I CB -1.476 36.338 38.000 -0.310 0.000 1.085 387 I HN 0.398 nan 8.210 nan 0.000 0.427 388 H N 2.207 121.245 119.070 -0.053 0.000 2.292 388 H HA -0.120 4.436 4.556 0.000 0.000 0.292 388 H C -1.251 174.047 175.328 -0.050 0.000 1.100 388 H CA 1.474 57.502 56.048 -0.032 0.000 1.238 388 H CB -1.545 28.188 29.762 -0.048 0.000 1.355 388 H HN 0.170 nan 8.280 nan 0.000 0.484 392 E N -0.726 119.462 120.200 -0.020 0.000 2.051 392 E HA -0.122 4.228 4.350 0.000 0.000 0.192 392 E C 2.373 178.969 176.600 -0.005 0.000 0.991 392 E CA 1.614 58.008 56.400 -0.010 0.000 0.799 392 E CB -0.071 29.622 29.700 -0.012 0.000 0.748 392 E HN 0.442 nan 8.360 nan 0.000 0.449 393 I N 1.591 122.153 120.570 -0.013 0.000 2.277 393 I HA -0.192 3.978 4.170 0.000 0.000 0.243 393 I C 1.791 177.908 176.117 0.001 0.000 1.094 393 I CA 1.042 62.333 61.300 -0.015 0.000 1.393 393 I CB -0.420 37.566 38.000 -0.024 0.000 1.078 393 I HN -0.094 nan 8.210 nan 0.000 0.417 394 D N 1.805 122.207 120.400 0.003 0.000 2.103 394 D HA -0.126 4.514 4.640 0.000 0.000 0.190 394 D C 1.550 177.871 176.300 0.037 0.000 0.997 394 D CA 1.589 55.602 54.000 0.021 0.000 0.833 394 D CB -0.801 40.001 40.800 0.003 0.000 0.961 394 D HN 0.357 nan 8.370 nan 0.000 0.447 398 F N 3.043 122.960 119.950 -0.055 0.000 2.045 398 F HA -0.276 4.251 4.527 0.000 0.000 0.297 398 F C 2.233 177.990 175.800 -0.072 0.000 1.114 398 F CA 2.180 60.144 58.000 -0.059 0.000 1.207 398 F CB -0.078 38.882 39.000 -0.067 0.000 0.964 398 F HN 0.078 nan 8.300 nan 0.000 0.486 399 L N 0.064 121.510 121.223 0.372 0.000 2.131 399 L HA -0.199 4.141 4.340 0.000 0.000 0.210 399 L C 2.192 179.074 176.870 0.020 0.000 1.092 399 L CA 1.344 56.298 54.840 0.191 0.000 0.759 399 L CB -0.377 41.689 42.059 0.013 0.000 0.903 399 L HN 0.305 nan 8.230 nan 0.000 0.435 400 I N -0.318 120.258 120.570 0.011 0.000 2.353 400 I HA -0.240 3.930 4.170 0.000 0.000 0.248 400 I C 2.004 178.094 176.117 -0.045 0.000 1.119 400 I CA 0.716 62.014 61.300 -0.004 0.000 1.417 400 I CB -0.439 37.568 38.000 0.013 0.000 1.078 400 I HN 0.363 nan 8.210 nan 0.000 0.421 401 N N 1.523 120.166 118.700 -0.095 0.000 2.109 401 N HA -0.123 4.617 4.740 0.000 0.000 0.188 401 N C 1.349 176.764 175.510 -0.158 0.000 1.034 401 N CA 1.172 54.146 53.050 -0.127 0.000 0.846 401 N CB -0.322 38.066 38.487 -0.164 0.000 1.010 401 N HN 0.334 nan 8.380 nan 0.000 0.425 402 K N 0.766 121.014 120.400 -0.253 0.000 2.591 402 K HA 0.180 4.500 4.320 0.000 0.000 0.197 402 K C 1.157 177.689 176.600 -0.113 0.000 1.026 402 K CA 0.053 56.200 56.287 -0.233 0.000 1.127 402 K CB 0.185 32.448 32.500 -0.395 0.000 0.871 402 K HN 0.180 nan 8.250 nan 0.000 0.507 403 L N -0.596 120.582 121.223 -0.074 0.000 2.653 403 L HA 0.207 4.547 4.340 0.000 0.000 0.230 403 L C 1.090 177.947 176.870 -0.022 0.000 1.055 403 L CA -0.143 54.679 54.840 -0.030 0.000 0.880 403 L CB 0.039 42.093 42.059 -0.008 0.000 1.195 403 L HN 0.068 nan 8.230 nan 0.000 0.492 407 K N 1.610 122.017 120.400 0.012 0.000 2.580 407 K HA 0.017 4.337 4.320 0.000 0.000 0.278 407 K C 1.243 177.838 176.600 -0.010 0.000 0.960 407 K CA 1.073 57.360 56.287 0.001 0.000 0.988 407 K CB 0.035 32.537 32.500 0.004 0.000 0.887 407 K HN 0.619 nan 8.250 nan 0.000 0.509 408 T N 2.207 116.752 114.554 -0.015 0.000 2.699 408 T HA -0.183 4.167 4.350 0.000 0.000 0.268 408 T C 1.534 176.199 174.700 -0.059 0.000 1.036 408 T CA 1.865 63.955 62.100 -0.017 0.000 1.147 408 T CB -0.390 68.471 68.868 -0.012 0.000 0.862 408 T HN 0.663 nan 8.240 nan 0.000 0.446 409 N N 1.106 119.735 118.700 -0.118 0.000 2.166 409 N HA -0.102 4.638 4.740 0.000 0.000 0.186 409 N C 1.384 176.573 175.510 -0.534 0.000 1.019 409 N CA 1.214 54.090 53.050 -0.289 0.000 0.856 409 N CB -0.279 38.071 38.487 -0.229 0.000 0.993 409 N HN 0.363 nan 8.380 nan 0.000 0.426 410 D N -0.318 119.961 120.400 -0.201 0.000 2.183 410 D HA -0.133 4.507 4.640 0.000 0.000 0.203 410 D C 1.311 177.615 176.300 0.007 0.000 0.969 410 D CA 0.733 54.737 54.000 0.007 0.000 0.842 410 D CB -0.539 40.341 40.800 0.133 0.000 0.957 410 D HN 0.427 nan 8.370 nan 0.000 0.484 411 D N 0.317 120.708 120.400 -0.015 0.000 2.144 411 D HA -0.205 4.435 4.640 0.000 0.000 0.199 411 D C 1.853 178.171 176.300 0.030 0.000 0.984 411 D CA 0.566 54.576 54.000 0.017 0.000 0.834 411 D CB -0.353 40.461 40.800 0.024 0.000 0.955 411 D HN 0.160 nan 8.370 nan 0.000 0.465 412 F N 0.136 119.975 119.950 -0.186 0.000 2.134 412 F HA -0.093 4.434 4.527 0.000 0.000 0.299 412 F C 1.717 177.483 175.800 -0.057 0.000 1.097 412 F CA 1.177 59.076 58.000 -0.169 0.000 1.264 412 F CB -0.507 38.310 39.000 -0.304 0.000 1.001 412 F HN -0.126 nan 8.300 nan 0.000 0.479 413 F N 1.082 120.946 119.950 -0.143 0.000 2.102 413 F HA -0.054 4.473 4.527 0.000 0.000 0.298 413 F C 1.805 177.490 175.800 -0.191 0.000 1.105 413 F CA 0.982 58.838 58.000 -0.240 0.000 1.239 413 F CB -1.513 37.459 39.000 -0.047 0.000 0.991 413 F HN 0.050 nan 8.300 nan 0.000 0.474 414 E N 0.000 120.253 120.200 0.089 0.000 2.725 414 E HA 0.000 4.350 4.350 0.000 0.000 0.291 414 E CA 0.000 56.423 56.400 0.038 0.000 0.976 414 E CB 0.000 29.721 29.700 0.036 0.000 0.812 414 E HN 0.000 nan 8.360 nan 0.000 0.440