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 3nbv_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFL VADFRRRGVD VSQVAWQSKG DTPSSCCIIN DATA SEQUENCE NSNGNRTIVL HDTSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKMLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 3 G C 0.000 174.928 174.900 0.047 0.000 0.946 3 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 4 S N -0.884 114.844 115.700 0.048 0.000 2.901 4 S HA 0.437 4.928 4.470 0.035 0.000 0.248 4 S C -0.101 174.577 174.600 0.130 0.000 1.021 4 S CA -0.438 57.816 58.200 0.089 0.000 1.090 4 S CB 0.532 63.769 63.200 0.060 0.000 1.039 4 S HN 0.384 nan 8.310 nan 0.000 0.514 5 Q N 0.961 120.879 119.800 0.198 0.000 2.353 5 Q HA 0.573 4.934 4.340 0.035 0.000 0.268 5 Q C -1.093 175.164 176.000 0.428 0.000 1.045 5 Q CA -0.652 55.330 55.803 0.299 0.000 0.811 5 Q CB 2.285 31.225 28.738 0.337 0.000 1.305 5 Q HN 0.507 nan 8.270 nan 0.000 0.447 6 I N 2.685 123.423 120.570 0.280 0.000 2.396 6 I HA 0.269 4.460 4.170 0.035 0.000 0.292 6 I C -0.592 175.563 176.117 0.064 0.000 0.999 6 I CA -0.669 60.756 61.300 0.209 0.000 1.310 6 I CB 0.935 39.013 38.000 0.130 0.000 1.404 6 I HN 0.327 nan 8.210 nan 0.000 0.496 7 L N 7.459 128.609 121.223 -0.121 0.000 2.313 7 L HA 0.548 4.908 4.340 0.035 0.000 0.283 7 L C -0.921 175.889 176.870 -0.100 0.000 1.013 7 L CA 0.064 54.708 54.840 -0.327 0.000 0.816 7 L CB 1.069 42.535 42.059 -0.988 0.000 1.236 7 L HN 0.661 nan 8.230 nan 0.000 0.419 8 C N 4.372 123.648 119.300 -0.040 0.000 2.351 8 C HA 0.724 5.205 4.460 0.035 0.000 0.326 8 C C -0.070 174.863 174.990 -0.096 0.000 1.272 8 C CA -1.054 57.991 59.018 0.045 0.000 1.650 8 C CB 0.893 28.735 27.740 0.169 0.000 2.257 8 C HN 0.572 nan 8.230 nan 0.000 0.505 9 V N 3.538 123.369 119.914 -0.138 0.000 2.378 9 V HA 0.928 5.069 4.120 0.035 0.000 0.288 9 V C 0.622 176.611 176.094 -0.176 0.000 1.016 9 V CA 0.731 62.874 62.300 -0.261 0.000 0.840 9 V CB 0.887 32.535 31.823 -0.293 0.000 0.994 9 V HN 1.299 nan 8.190 nan 0.000 0.431 10 G N 3.928 112.632 108.800 -0.160 0.000 2.392 10 G HA2 0.370 4.350 3.960 0.035 0.000 0.260 10 G HA3 0.370 4.350 3.960 0.035 0.000 0.260 10 G C -1.931 173.036 174.900 0.111 0.000 1.226 10 G CA -0.731 44.356 45.100 -0.022 0.000 0.913 10 G HN 0.534 nan 8.290 nan 0.000 0.483 11 L N 0.499 121.813 121.223 0.152 0.000 2.375 11 L HA 0.825 5.186 4.340 0.035 0.000 0.271 11 L C -0.068 176.935 176.870 0.223 0.000 1.107 11 L CA -0.798 54.139 54.840 0.161 0.000 0.806 11 L CB 1.570 43.665 42.059 0.061 0.000 1.146 11 L HN 0.836 nan 8.230 nan 0.000 0.447 12 V N 6.330 126.348 119.914 0.174 0.000 2.531 12 V HA 0.784 4.925 4.120 0.035 0.000 0.301 12 V C -1.153 174.933 176.094 -0.014 0.000 1.034 12 V CA -0.128 62.172 62.300 -0.000 0.000 0.865 12 V CB 1.964 33.712 31.823 -0.126 0.000 0.995 12 V HN 0.828 nan 8.190 nan 0.000 0.424 13 V N 6.346 126.229 119.914 -0.052 0.000 3.007 13 V HA 0.723 4.864 4.120 0.035 0.000 0.311 13 V C -1.333 174.721 176.094 -0.068 0.000 1.120 13 V CA -1.005 61.267 62.300 -0.047 0.000 0.980 13 V CB 2.101 33.901 31.823 -0.038 0.000 1.033 13 V HN 1.065 nan 8.190 nan 0.000 0.429 14 L N 3.490 124.654 121.223 -0.097 0.000 2.278 14 L HA 0.599 4.959 4.340 0.035 0.000 0.287 14 L C -0.465 176.274 176.870 -0.217 0.000 1.072 14 L CA 0.542 55.276 54.840 -0.177 0.000 0.819 14 L CB 0.231 42.090 42.059 -0.335 0.000 1.176 14 L HN 0.749 nan 8.230 nan 0.000 0.435 15 D N 4.756 125.062 120.400 -0.157 0.000 2.347 15 D HA 0.233 4.894 4.640 0.035 0.000 0.235 15 D C -0.592 175.597 176.300 -0.185 0.000 1.149 15 D CA 0.038 53.965 54.000 -0.123 0.000 0.850 15 D CB 1.646 42.432 40.800 -0.024 0.000 1.061 15 D HN 0.275 nan 8.370 nan 0.000 0.487 16 V N 4.692 124.473 119.914 -0.221 0.000 2.348 16 V HA 0.332 4.473 4.120 0.035 0.000 0.270 16 V C 0.561 176.647 176.094 -0.012 0.000 1.037 16 V CA -0.490 61.709 62.300 -0.169 0.000 0.872 16 V CB 0.608 32.303 31.823 -0.215 0.000 1.002 16 V HN 0.363 nan 8.190 nan 0.000 0.464 17 I N 3.781 124.390 120.570 0.065 0.000 2.433 17 I HA 0.475 4.665 4.170 0.035 0.000 0.292 17 I C 0.048 176.201 176.117 0.059 0.000 1.001 17 I CA -0.010 61.320 61.300 0.051 0.000 1.119 17 I CB 2.165 40.196 38.000 0.051 0.000 1.289 17 I HN 0.501 nan 8.210 nan 0.000 0.438 18 S N 6.292 122.016 115.700 0.041 0.000 2.473 18 S HA 0.531 5.021 4.470 0.035 0.000 0.307 18 S C -0.777 173.840 174.600 0.029 0.000 1.094 18 S CA -0.482 57.739 58.200 0.034 0.000 1.070 18 S CB 1.750 64.967 63.200 0.028 0.000 1.019 18 S HN 0.383 nan 8.310 nan 0.000 0.480 19 L N 5.743 126.979 121.223 0.022 0.000 2.265 19 L HA 0.696 5.057 4.340 0.035 0.000 0.289 19 L C -0.472 176.408 176.870 0.018 0.000 1.033 19 L CA -0.379 54.472 54.840 0.017 0.000 0.814 19 L CB 0.801 42.864 42.059 0.008 0.000 1.203 19 L HN 0.518 nan 8.230 nan 0.000 0.423 20 V N 1.551 121.481 119.914 0.027 0.000 3.019 20 V HA 0.667 4.807 4.120 0.035 0.000 0.317 20 V C 0.149 176.259 176.094 0.028 0.000 1.094 20 V CA -0.197 62.118 62.300 0.025 0.000 1.000 20 V CB 1.802 33.644 31.823 0.031 0.000 1.060 20 V HN 0.782 nan 8.190 nan 0.000 0.443 21 D N -0.019 120.394 120.400 0.021 0.000 2.360 21 D HA 0.142 4.803 4.640 0.035 0.000 0.210 21 D C 0.316 176.635 176.300 0.032 0.000 1.047 21 D CA 0.341 54.353 54.000 0.021 0.000 0.854 21 D CB 0.045 40.852 40.800 0.012 0.000 0.936 21 D HN 0.871 nan 8.370 nan 0.000 0.514 22 K N -1.301 119.124 120.400 0.041 0.000 2.542 22 K HA 0.297 4.638 4.320 0.035 0.000 0.259 22 K C -1.502 175.157 176.600 0.097 0.000 0.932 22 K CA -1.129 55.197 56.287 0.064 0.000 0.820 22 K CB 1.026 33.550 32.500 0.039 0.000 1.345 22 K HN -0.155 nan 8.250 nan 0.000 0.432 23 Y N 3.734 124.031 120.300 -0.006 0.000 2.526 23 Y HA 0.176 4.747 4.550 0.036 0.000 0.330 23 Y C -2.006 173.891 175.900 -0.005 0.000 1.156 23 Y CA -1.368 56.728 58.100 -0.006 0.000 1.419 23 Y CB 0.681 39.138 38.460 -0.006 0.000 1.250 23 Y HN 0.534 nan 8.280 nan 0.000 0.540 24 P HA 0.161 nan 4.420 nan 0.000 0.280 24 P C -1.387 175.703 177.300 -0.349 0.000 1.244 24 P CA -0.657 62.237 63.100 -0.343 0.000 0.784 24 P CB 1.072 32.580 31.700 -0.321 0.000 0.913 25 K N 1.697 122.005 120.400 -0.154 0.000 2.276 25 K HA 0.125 4.466 4.320 0.035 0.000 0.259 25 K C 0.175 176.716 176.600 -0.100 0.000 1.001 25 K CA -0.578 55.656 56.287 -0.088 0.000 0.927 25 K CB 0.767 33.246 32.500 -0.034 0.000 0.969 25 K HN 0.429 nan 8.250 nan 0.000 0.490 26 E N 0.781 120.947 120.200 -0.056 0.000 2.467 26 E HA -0.180 4.190 4.350 0.035 0.000 0.264 26 E C -0.372 176.201 176.600 -0.044 0.000 1.020 26 E CA 0.743 57.115 56.400 -0.047 0.000 0.945 26 E CB 0.254 29.946 29.700 -0.014 0.000 0.942 26 E HN 0.828 nan 8.360 nan 0.000 0.449 27 D N 1.562 121.935 120.400 -0.045 0.000 2.945 27 D HA -0.201 4.459 4.640 0.035 0.000 0.225 27 D C -0.948 175.328 176.300 -0.040 0.000 1.158 27 D CA 1.367 55.345 54.000 -0.036 0.000 0.805 27 D CB -1.211 39.575 40.800 -0.024 0.000 1.098 27 D HN 0.389 nan 8.370 nan 0.000 0.426 28 S N -1.068 114.598 115.700 -0.056 0.000 2.786 28 S HA 0.732 5.223 4.470 0.035 0.000 0.307 28 S C -0.266 174.297 174.600 -0.060 0.000 1.121 28 S CA -0.543 57.624 58.200 -0.055 0.000 0.975 28 S CB 2.480 65.643 63.200 -0.061 0.000 1.220 28 S HN 0.337 nan 8.310 nan 0.000 0.550 29 E N -0.065 120.103 120.200 -0.053 0.000 2.274 29 E HA 0.551 4.921 4.350 0.035 0.000 0.269 29 E C -1.560 175.012 176.600 -0.046 0.000 0.891 29 E CA -0.881 55.490 56.400 -0.049 0.000 0.784 29 E CB 1.191 30.870 29.700 -0.036 0.000 1.225 29 E HN 0.751 nan 8.360 nan 0.000 0.412 30 I N 0.261 120.800 120.570 -0.051 0.000 2.865 30 I HA 0.583 4.774 4.170 0.035 0.000 0.302 30 I C -0.774 175.324 176.117 -0.032 0.000 1.140 30 I CA -1.023 60.253 61.300 -0.041 0.000 1.021 30 I CB 1.885 39.855 38.000 -0.050 0.000 1.233 30 I HN 0.438 nan 8.210 nan 0.000 0.427 31 R N 3.196 123.683 120.500 -0.022 0.000 2.404 31 R HA 0.665 5.026 4.340 0.035 0.000 0.291 31 R C -0.469 175.825 176.300 -0.012 0.000 1.025 31 R CA -0.511 55.580 56.100 -0.016 0.000 0.991 31 R CB 0.927 31.219 30.300 -0.013 0.000 1.053 31 R HN 1.052 nan 8.270 nan 0.000 0.479 32 C N 4.252 123.548 119.300 -0.008 0.000 2.405 32 C HA 0.352 4.833 4.460 0.035 0.000 0.365 32 C C 1.811 176.800 174.990 -0.001 0.000 1.233 32 C CA -0.906 58.111 59.018 -0.001 0.000 2.230 32 C CB -0.121 27.621 27.740 0.004 0.000 2.443 32 C HN 0.983 nan 8.230 nan 0.000 0.556 33 L N 2.428 123.652 121.223 0.002 0.000 2.056 33 L HA 0.081 4.442 4.340 0.035 0.000 0.207 33 L C 1.463 178.333 176.870 -0.001 0.000 1.078 33 L CA 1.651 56.491 54.840 0.000 0.000 0.749 33 L CB -0.791 41.269 42.059 0.001 0.000 0.901 33 L HN 1.033 nan 8.230 nan 0.000 0.433 34 S N -1.522 114.179 115.700 0.003 0.000 2.636 34 S HA 0.547 5.038 4.470 0.035 0.000 0.268 34 S C -1.413 173.194 174.600 0.011 0.000 1.159 34 S CA -1.049 57.153 58.200 0.003 0.000 0.815 34 S CB 2.156 65.357 63.200 0.000 0.000 1.130 34 S HN 0.238 nan 8.310 nan 0.000 0.471 35 Q N -0.066 119.742 119.800 0.014 0.000 2.462 35 Q HA 0.821 5.182 4.340 0.035 0.000 0.285 35 Q C -1.261 174.764 176.000 0.042 0.000 1.035 35 Q CA -1.232 54.591 55.803 0.035 0.000 0.799 35 Q CB 2.477 31.239 28.738 0.039 0.000 1.452 35 Q HN 1.041 nan 8.270 nan 0.000 0.404 36 R N -0.740 119.818 120.500 0.096 0.000 2.741 36 R HA 0.553 4.914 4.340 0.035 0.000 0.276 36 R C -1.875 174.606 176.300 0.302 0.000 1.028 36 R CA -0.859 55.315 56.100 0.122 0.000 0.865 36 R CB 0.827 31.182 30.300 0.091 0.000 1.268 36 R HN 0.548 nan 8.270 nan 0.000 0.475 37 W N 0.994 122.272 121.300 -0.037 0.000 2.551 37 W HA 0.532 5.213 4.660 0.035 0.000 0.330 37 W C -0.292 176.273 176.519 0.077 0.000 1.063 37 W CA -0.548 56.753 57.345 -0.074 0.000 1.222 37 W CB 1.819 31.083 29.460 -0.327 0.000 1.349 37 W HN 0.530 nan 8.180 nan 0.000 0.536 38 Q N 1.378 121.341 119.800 0.271 0.000 2.372 38 Q HA 0.358 4.719 4.340 0.035 0.000 0.273 38 Q C -0.414 175.720 176.000 0.223 0.000 1.078 38 Q CA -1.297 54.667 55.803 0.268 0.000 0.806 38 Q CB 3.144 31.994 28.738 0.187 0.000 1.332 38 Q HN 0.372 nan 8.270 nan 0.000 0.435 39 R N 0.931 121.537 120.500 0.176 0.000 2.421 39 R HA 0.361 4.722 4.340 0.035 0.000 0.305 39 R C -0.272 175.977 176.300 -0.086 0.000 1.039 39 R CA 0.463 56.535 56.100 -0.046 0.000 1.003 39 R CB 0.122 30.212 30.300 -0.350 0.000 0.959 39 R HN 0.758 nan 8.270 nan 0.000 0.427 40 G N 1.609 110.358 108.800 -0.085 0.000 3.247 40 G HA2 0.639 4.619 3.960 0.035 0.000 0.226 40 G HA3 0.639 4.619 3.960 0.035 0.000 0.226 40 G C -0.444 174.410 174.900 -0.078 0.000 1.220 40 G CA -0.502 44.568 45.100 -0.050 0.000 0.875 40 G HN 0.933 nan 8.290 nan 0.000 0.606 41 G N -0.929 107.856 108.800 -0.026 0.000 2.777 41 G HA2 -0.103 3.878 3.960 0.035 0.000 0.686 41 G HA3 -0.103 3.878 3.960 0.035 0.000 0.686 41 G C 0.321 175.226 174.900 0.008 0.000 1.177 41 G CA 0.342 45.440 45.100 -0.004 0.000 0.775 41 G HN 0.712 nan 8.290 nan 0.000 0.613 42 N N 0.795 119.516 118.700 0.036 0.000 2.039 42 N HA -0.023 4.738 4.740 0.035 0.000 0.193 42 N C 2.881 178.427 175.510 0.059 0.000 1.044 42 N CA 2.755 55.829 53.050 0.041 0.000 0.847 42 N CB -0.564 37.954 38.487 0.052 0.000 1.030 42 N HN 1.254 nan 8.380 nan 0.000 0.422 43 A N 0.096 122.995 122.820 0.132 0.000 1.940 43 A HA -0.169 4.172 4.320 0.035 0.000 0.219 43 A C 2.409 180.112 177.584 0.199 0.000 1.176 43 A CA 2.160 54.326 52.037 0.214 0.000 0.631 43 A CB -0.958 18.221 19.000 0.298 0.000 0.814 43 A HN 0.367 nan 8.150 nan 0.000 0.446 44 S N -0.009 115.747 115.700 0.094 0.000 2.357 44 S HA -0.173 4.317 4.470 0.035 0.000 0.221 44 S C 1.967 176.466 174.600 -0.169 0.000 1.031 44 S CA 1.395 59.530 58.200 -0.107 0.000 0.982 44 S CB -0.573 62.448 63.200 -0.299 0.000 0.853 44 S HN 0.615 nan 8.310 nan 0.000 0.458 45 N N 1.533 120.123 118.700 -0.184 0.000 2.137 45 N HA -0.048 4.712 4.740 0.035 0.000 0.190 45 N C 1.948 177.268 175.510 -0.318 0.000 1.017 45 N CA 1.534 54.390 53.050 -0.324 0.000 0.859 45 N CB -0.827 37.579 38.487 -0.136 0.000 1.002 45 N HN 0.425 nan 8.380 nan 0.000 0.428 46 S N 0.243 115.847 115.700 -0.160 0.000 2.368 46 S HA -0.095 4.395 4.470 0.035 0.000 0.225 46 S C 2.315 176.829 174.600 -0.145 0.000 1.030 46 S CA 0.742 58.847 58.200 -0.158 0.000 0.999 46 S CB -0.340 62.783 63.200 -0.129 0.000 0.844 46 S HN 0.450 nan 8.310 nan 0.000 0.459 47 C N 1.516 120.773 119.300 -0.071 0.000 2.429 47 C HA -0.079 4.402 4.460 0.035 0.000 0.277 47 C C 2.954 177.879 174.990 -0.108 0.000 1.262 47 C CA 1.149 60.150 59.018 -0.029 0.000 1.733 47 C CB -1.706 26.098 27.740 0.107 0.000 2.010 47 C HN 0.611 nan 8.230 nan 0.000 0.483 48 T N 1.043 115.463 114.554 -0.223 0.000 2.665 48 T HA -0.174 4.197 4.350 0.035 0.000 0.268 48 T C 1.797 176.330 174.700 -0.279 0.000 1.035 48 T CA 1.950 63.859 62.100 -0.318 0.000 1.151 48 T CB -0.364 68.120 68.868 -0.639 0.000 0.862 48 T HN 0.397 nan 8.240 nan 0.000 0.438 49 V N 1.374 121.106 119.914 -0.303 0.000 2.307 49 V HA -0.091 4.050 4.120 0.035 0.000 0.245 49 V C 2.528 178.495 176.094 -0.212 0.000 1.045 49 V CA 1.361 63.528 62.300 -0.220 0.000 1.024 49 V CB -0.808 30.903 31.823 -0.187 0.000 0.651 49 V HN 0.409 nan 8.190 nan 0.000 0.449 50 L N 0.468 121.573 121.223 -0.196 0.000 2.013 50 L HA -0.247 4.114 4.340 0.035 0.000 0.212 50 L C 2.808 179.566 176.870 -0.188 0.000 1.073 50 L CA 2.121 56.843 54.840 -0.197 0.000 0.753 50 L CB -0.827 41.168 42.059 -0.107 0.000 0.890 50 L HN 0.479 nan 8.230 nan 0.000 0.432 51 S N 0.242 115.867 115.700 -0.125 0.000 2.365 51 S HA -0.201 4.290 4.470 0.035 0.000 0.225 51 S C 1.999 176.530 174.600 -0.115 0.000 1.039 51 S CA 1.427 59.572 58.200 -0.092 0.000 1.033 51 S CB -0.347 62.816 63.200 -0.063 0.000 0.887 51 S HN 0.353 nan 8.310 nan 0.000 0.447 52 L N 0.558 121.701 121.223 -0.133 0.000 2.201 52 L HA 0.037 4.398 4.340 0.035 0.000 0.212 52 L C 2.156 178.933 176.870 -0.155 0.000 1.105 52 L CA 0.794 55.566 54.840 -0.113 0.000 0.775 52 L CB -0.376 41.629 42.059 -0.089 0.000 0.913 52 L HN 0.354 nan 8.230 nan 0.000 0.440 53 L N -0.668 120.393 121.223 -0.269 0.000 2.554 53 L HA 0.114 4.475 4.340 0.035 0.000 0.226 53 L C 1.469 178.090 176.870 -0.416 0.000 1.137 53 L CA 0.634 55.205 54.840 -0.448 0.000 0.863 53 L CB -0.221 41.305 42.059 -0.889 0.000 0.985 53 L HN 0.470 nan 8.230 nan 0.000 0.451 54 G N -0.175 108.489 108.800 -0.226 0.000 2.159 54 G HA2 -0.222 3.759 3.960 0.035 0.000 0.227 54 G HA3 -0.222 3.759 3.960 0.035 0.000 0.227 54 G C 0.276 175.171 174.900 -0.010 0.000 0.986 54 G CA -0.108 44.943 45.100 -0.083 0.000 0.651 54 G HN 0.432 nan 8.290 nan 0.000 0.523 55 A N 0.889 123.680 122.820 -0.049 0.000 2.269 55 A HA 0.724 5.065 4.320 0.035 0.000 0.302 55 A C -1.867 175.753 177.584 0.060 0.000 1.266 55 A CA -1.252 50.839 52.037 0.091 0.000 0.894 55 A CB 0.502 19.602 19.000 0.168 0.000 1.147 55 A HN 0.105 nan 8.150 nan 0.000 0.537 56 P HA 0.235 nan 4.420 nan 0.000 0.263 56 P C -0.201 177.162 177.300 0.105 0.000 1.195 56 P CA 0.161 63.309 63.100 0.080 0.000 0.762 56 P CB 0.134 31.884 31.700 0.084 0.000 0.799 57 C N 1.756 121.112 119.300 0.093 0.000 3.323 57 C HA 0.963 5.444 4.460 0.035 0.000 0.324 57 C C -1.016 174.037 174.990 0.105 0.000 1.428 57 C CA -0.950 58.132 59.018 0.106 0.000 1.368 57 C CB 1.328 29.105 27.740 0.062 0.000 1.731 57 C HN 0.636 nan 8.230 nan 0.000 0.455 58 A N 0.356 123.234 122.820 0.096 0.000 2.572 58 A HA 0.867 5.208 4.320 0.035 0.000 0.295 58 A C -1.480 176.121 177.584 0.030 0.000 1.072 58 A CA -0.308 51.771 52.037 0.071 0.000 0.691 58 A CB 1.356 20.446 19.000 0.150 0.000 1.291 58 A HN 1.852 nan 8.150 nan 0.000 0.404 59 F N 1.467 121.292 119.950 -0.208 0.000 2.538 59 F HA 0.828 5.375 4.527 0.033 0.000 0.325 59 F C -0.425 175.226 175.800 -0.249 0.000 1.066 59 F CA -1.001 56.846 58.000 -0.254 0.000 0.946 59 F CB 1.931 40.660 39.000 -0.452 0.000 1.199 59 F HN 0.672 nan 8.300 nan 0.000 0.473 60 M N 5.482 124.291 119.600 -1.319 0.000 2.224 60 M HA 0.707 5.208 4.480 0.035 0.000 0.281 60 M C -1.368 174.129 176.300 -1.338 0.000 1.025 60 M CA -0.047 54.633 55.300 -1.034 0.000 0.954 60 M CB 1.654 33.977 32.600 -0.463 0.000 1.639 60 M HN 0.887 nan 8.290 nan 0.000 0.461 61 G N 1.570 109.787 108.800 -0.972 0.000 2.506 61 G HA2 0.425 4.405 3.960 0.035 0.000 0.292 61 G HA3 0.425 4.405 3.960 0.035 0.000 0.292 61 G C -1.833 172.936 174.900 -0.219 0.000 1.425 61 G CA -0.751 44.068 45.100 -0.468 0.000 0.788 61 G HN 0.599 nan 8.290 nan 0.000 0.490 62 S N 0.288 115.917 115.700 -0.118 0.000 2.531 62 S HA 0.573 5.064 4.470 0.035 0.000 0.279 62 S C 0.179 174.713 174.600 -0.110 0.000 1.305 62 S CA 0.177 58.309 58.200 -0.114 0.000 1.058 62 S CB 0.324 63.488 63.200 -0.059 0.000 0.899 62 S HN 0.424 nan 8.310 nan 0.000 0.493 63 M N 2.510 121.968 119.600 -0.236 0.000 2.446 63 M HA 0.510 5.011 4.480 0.035 0.000 0.294 63 M C -0.699 175.651 176.300 0.085 0.000 1.158 63 M CA -0.679 54.510 55.300 -0.185 0.000 0.899 63 M CB 2.251 34.549 32.600 -0.503 0.000 1.687 63 M HN 0.607 nan 8.290 nan 0.000 0.455 64 A N 3.338 126.287 122.820 0.215 0.000 2.274 64 A HA 0.793 5.133 4.320 0.035 0.000 0.309 64 A C -2.604 175.226 177.584 0.410 0.000 1.226 64 A CA -1.555 50.664 52.037 0.304 0.000 0.853 64 A CB -0.089 19.006 19.000 0.159 0.000 1.146 64 A HN 0.406 nan 8.150 nan 0.000 0.518 65 P HA 0.373 nan 4.420 nan 0.000 0.265 65 P C 0.581 177.937 177.300 0.093 0.000 1.187 65 P CA 1.032 64.206 63.100 0.123 0.000 0.766 65 P CB 0.794 32.441 31.700 -0.088 0.000 0.820 66 G N 1.107 109.938 108.800 0.051 0.000 2.315 66 G HA2 0.050 4.031 3.960 0.035 0.000 0.294 66 G HA3 0.050 4.031 3.960 0.035 0.000 0.294 66 G C -0.170 174.728 174.900 -0.002 0.000 1.300 66 G CA -0.484 44.629 45.100 0.022 0.000 0.843 66 G HN 0.468 nan 8.290 nan 0.000 0.527 67 H N -1.081 118.066 119.070 0.127 0.000 2.395 67 H HA 0.092 4.668 4.556 0.034 0.000 0.299 67 H C 2.692 178.150 175.328 0.217 0.000 1.070 67 H CA 1.821 57.963 56.048 0.156 0.000 1.356 67 H CB 0.103 29.948 29.762 0.139 0.000 1.401 67 H HN 0.216 nan 8.280 nan 0.000 0.524 68 V N 0.957 121.049 119.914 0.297 0.000 2.220 68 V HA -0.327 3.814 4.120 0.035 0.000 0.246 68 V C 2.645 178.919 176.094 0.300 0.000 1.049 68 V CA 1.922 64.369 62.300 0.245 0.000 1.003 68 V CB -1.140 30.744 31.823 0.102 0.000 0.634 68 V HN 0.603 nan 8.190 nan 0.000 0.444 69 A N -0.155 122.820 122.820 0.259 0.000 1.927 69 A HA -0.343 3.997 4.320 0.035 0.000 0.220 69 A C 1.962 179.744 177.584 0.330 0.000 1.185 69 A CA 2.411 54.635 52.037 0.311 0.000 0.639 69 A CB -0.815 18.441 19.000 0.427 0.000 0.820 69 A HN 0.609 nan 8.150 nan 0.000 0.451 70 D N -1.294 119.274 120.400 0.280 0.000 2.097 70 D HA -0.145 4.516 4.640 0.035 0.000 0.195 70 D C 1.622 178.073 176.300 0.250 0.000 0.989 70 D CA 1.462 55.600 54.000 0.231 0.000 0.827 70 D CB -0.506 40.392 40.800 0.164 0.000 0.966 70 D HN 0.532 nan 8.370 nan 0.000 0.456 71 F N 1.556 121.613 119.950 0.179 0.000 2.069 71 F HA -0.198 4.350 4.527 0.034 0.000 0.298 71 F C 2.155 178.018 175.800 0.104 0.000 1.113 71 F CA 1.329 59.430 58.000 0.169 0.000 1.214 71 F CB -0.438 38.720 39.000 0.264 0.000 0.978 71 F HN -0.113 nan 8.300 nan 0.000 0.474 72 L N -0.226 121.073 121.223 0.128 0.000 1.990 72 L HA -0.280 4.081 4.340 0.035 0.000 0.213 72 L C 2.439 179.247 176.870 -0.102 0.000 1.072 72 L CA 1.529 56.305 54.840 -0.106 0.000 0.755 72 L CB -1.218 40.872 42.059 0.053 0.000 0.889 72 L HN 0.081 nan 8.230 nan 0.000 0.432 73 V N 0.160 120.173 119.914 0.165 0.000 2.332 73 V HA -0.330 3.811 4.120 0.035 0.000 0.248 73 V C 2.789 178.961 176.094 0.130 0.000 1.055 73 V CA 1.887 64.355 62.300 0.281 0.000 1.038 73 V CB -0.987 31.028 31.823 0.320 0.000 0.651 73 V HN 0.514 nan 8.190 nan 0.000 0.450 74 A N -0.111 122.715 122.820 0.009 0.000 1.908 74 A HA -0.332 4.009 4.320 0.035 0.000 0.218 74 A C 2.040 179.544 177.584 -0.133 0.000 1.181 74 A CA 2.371 54.378 52.037 -0.049 0.000 0.627 74 A CB -0.743 18.214 19.000 -0.071 0.000 0.818 74 A HN 0.631 nan 8.150 nan 0.000 0.445 75 D N -1.515 118.693 120.400 -0.321 0.000 2.084 75 D HA -0.140 4.520 4.640 0.035 0.000 0.194 75 D C 1.665 177.836 176.300 -0.214 0.000 0.990 75 D CA 1.381 55.157 54.000 -0.373 0.000 0.826 75 D CB -0.251 40.173 40.800 -0.626 0.000 0.971 75 D HN 0.473 nan 8.370 nan 0.000 0.453 76 F N 0.547 120.392 119.950 -0.174 0.000 2.063 76 F HA -0.238 4.309 4.527 0.033 0.000 0.298 76 F C 2.686 178.441 175.800 -0.077 0.000 1.109 76 F CA 1.307 59.230 58.000 -0.128 0.000 1.212 76 F CB -0.122 38.817 39.000 -0.103 0.000 0.973 76 F HN -0.091 nan 8.300 nan 0.000 0.480 77 R N -0.358 120.232 120.500 0.151 0.000 2.092 77 R HA -0.147 4.214 4.340 0.035 0.000 0.231 77 R C 2.231 178.552 176.300 0.036 0.000 1.119 77 R CA 1.180 57.330 56.100 0.083 0.000 0.970 77 R CB -0.412 29.930 30.300 0.069 0.000 0.864 77 R HN 0.228 nan 8.270 nan 0.000 0.440 78 R N 0.679 121.179 120.500 0.000 0.000 2.152 78 R HA -0.068 4.293 4.340 0.035 0.000 0.232 78 R C 1.500 177.792 176.300 -0.014 0.000 1.117 78 R CA 1.105 57.195 56.100 -0.017 0.000 0.981 78 R CB 0.165 30.438 30.300 -0.046 0.000 0.870 78 R HN 0.031 nan 8.270 nan 0.000 0.451 79 R N -0.832 119.662 120.500 -0.010 0.000 2.276 79 R HA 0.095 4.456 4.340 0.035 0.000 0.196 79 R C 1.023 177.330 176.300 0.012 0.000 0.961 79 R CA 0.828 56.921 56.100 -0.012 0.000 1.024 79 R CB 0.301 30.584 30.300 -0.029 0.000 0.940 79 R HN 0.477 nan 8.270 nan 0.000 0.480 80 G N 1.015 109.834 108.800 0.032 0.000 2.136 80 G HA2 -0.247 3.734 3.960 0.035 0.000 0.242 80 G HA3 -0.247 3.734 3.960 0.035 0.000 0.242 80 G C 0.096 175.026 174.900 0.050 0.000 0.989 80 G CA 0.247 45.368 45.100 0.036 0.000 0.682 80 G HN 0.139 nan 8.290 nan 0.000 0.522 81 V N 1.340 121.301 119.914 0.078 0.000 2.488 81 V HA 0.311 4.452 4.120 0.035 0.000 0.277 81 V C 0.767 176.879 176.094 0.029 0.000 1.046 81 V CA -0.622 61.724 62.300 0.076 0.000 0.986 81 V CB 1.647 33.566 31.823 0.160 0.000 0.989 81 V HN 0.410 nan 8.190 nan 0.000 0.475 82 D N 3.953 124.368 120.400 0.024 0.000 2.371 82 D HA 0.070 4.730 4.640 0.035 0.000 0.256 82 D C 0.705 176.976 176.300 -0.048 0.000 1.193 82 D CA 0.026 54.036 54.000 0.017 0.000 0.881 82 D CB 1.784 42.621 40.800 0.062 0.000 1.143 82 D HN 0.454 nan 8.370 nan 0.000 0.473 83 V N 1.418 121.298 119.914 -0.056 0.000 3.528 83 V HA 0.041 4.182 4.120 0.035 0.000 0.294 83 V C 1.908 177.990 176.094 -0.020 0.000 1.404 83 V CA 0.585 62.817 62.300 -0.113 0.000 1.065 83 V CB -0.352 31.392 31.823 -0.132 0.000 0.904 83 V HN 0.523 nan 8.190 nan 0.000 0.435 84 S N 0.764 116.479 115.700 0.025 0.000 2.420 84 S HA -0.261 4.230 4.470 0.035 0.000 0.237 84 S C 1.638 176.262 174.600 0.040 0.000 1.023 84 S CA 1.828 60.063 58.200 0.059 0.000 0.991 84 S CB -0.532 62.700 63.200 0.052 0.000 0.792 84 S HN 0.626 nan 8.310 nan 0.000 0.488 85 Q N 0.859 120.654 119.800 -0.009 0.000 2.280 85 Q HA 0.406 4.766 4.340 0.035 0.000 0.202 85 Q C -0.396 175.530 176.000 -0.124 0.000 0.903 85 Q CA -0.174 55.606 55.803 -0.038 0.000 0.948 85 Q CB 0.491 29.215 28.738 -0.024 0.000 1.058 85 Q HN 0.424 nan 8.270 nan 0.000 0.493 86 V N 1.345 121.160 119.914 -0.165 0.000 2.673 86 V HA 0.061 4.201 4.120 0.035 0.000 0.303 86 V C 0.562 176.473 176.094 -0.305 0.000 1.046 86 V CA 0.137 62.234 62.300 -0.338 0.000 1.126 86 V CB 0.845 32.334 31.823 -0.557 0.000 0.934 86 V HN 0.282 nan 8.190 nan 0.000 0.487 87 A N 6.234 128.880 122.820 -0.290 0.000 3.056 87 A HA 0.298 4.639 4.320 0.035 0.000 0.274 87 A C -0.118 177.399 177.584 -0.112 0.000 1.661 87 A CA -0.575 51.377 52.037 -0.141 0.000 1.363 87 A CB -0.616 18.320 19.000 -0.106 0.000 1.139 87 A HN 0.825 nan 8.150 nan 0.000 0.598 88 W N 0.827 122.135 121.300 0.014 0.000 2.187 88 W HA 0.230 4.912 4.660 0.036 0.000 0.348 88 W C 0.948 177.476 176.519 0.015 0.000 1.282 88 W CA 0.440 57.798 57.345 0.022 0.000 1.271 88 W CB 0.503 29.975 29.460 0.020 0.000 1.170 88 W HN 0.555 nan 8.180 nan 0.000 0.583 89 Q N -0.023 119.988 119.800 0.352 0.000 2.991 89 Q HA 0.410 4.771 4.340 0.035 0.000 0.322 89 Q C 0.106 176.199 176.000 0.154 0.000 0.978 89 Q CA -0.442 55.472 55.803 0.186 0.000 0.787 89 Q CB 1.870 30.680 28.738 0.119 0.000 1.492 89 Q HN 0.486 nan 8.270 nan 0.000 0.498 90 S N -1.925 113.833 115.700 0.096 0.000 2.648 90 S HA 0.253 4.744 4.470 0.035 0.000 0.270 90 S C -0.240 174.391 174.600 0.053 0.000 1.034 90 S CA -0.372 57.870 58.200 0.069 0.000 1.376 90 S CB 0.573 63.803 63.200 0.050 0.000 1.227 90 S HN 0.307 nan 8.310 nan 0.000 0.676 91 K N 1.899 122.329 120.400 0.049 0.000 2.244 91 K HA 0.643 4.984 4.320 0.035 0.000 0.260 91 K C 0.207 176.826 176.600 0.032 0.000 0.951 91 K CA 0.057 56.364 56.287 0.034 0.000 0.826 91 K CB 1.544 34.058 32.500 0.024 0.000 1.108 91 K HN 0.489 nan 8.250 nan 0.000 0.433 92 G N 2.612 111.428 108.800 0.026 0.000 2.730 92 G HA2 -0.166 3.815 3.960 0.035 0.000 0.686 92 G HA3 -0.166 3.815 3.960 0.035 0.000 0.686 92 G C -1.147 173.767 174.900 0.024 0.000 1.343 92 G CA -0.915 44.193 45.100 0.013 0.000 0.826 92 G HN 0.591 nan 8.290 nan 0.000 0.582 93 D N -0.188 120.214 120.400 0.003 0.000 2.387 93 D HA 0.600 5.261 4.640 0.035 0.000 0.255 93 D C 1.082 177.381 176.300 -0.002 0.000 1.081 93 D CA 0.545 54.556 54.000 0.017 0.000 0.994 93 D CB 1.208 42.022 40.800 0.023 0.000 1.127 93 D HN 0.836 nan 8.370 nan 0.000 0.513 94 T N -1.721 112.848 114.554 0.024 0.000 2.832 94 T HA 0.428 4.798 4.350 0.035 0.000 0.296 94 T C -2.528 172.154 174.700 -0.031 0.000 0.968 94 T CA -1.560 60.547 62.100 0.012 0.000 1.107 94 T CB 0.914 69.813 68.868 0.052 0.000 0.916 94 T HN -0.033 nan 8.240 nan 0.000 0.517 95 P HA 0.280 nan 4.420 nan 0.000 0.269 95 P C -0.405 176.866 177.300 -0.049 0.000 1.215 95 P CA -0.226 62.824 63.100 -0.084 0.000 0.780 95 P CB 0.584 32.242 31.700 -0.069 0.000 0.898 96 S N 0.049 115.739 115.700 -0.017 0.000 2.671 96 S HA 0.850 5.340 4.470 0.035 0.000 0.277 96 S C -0.921 173.671 174.600 -0.013 0.000 1.165 96 S CA -0.598 57.570 58.200 -0.053 0.000 0.822 96 S CB 1.436 64.572 63.200 -0.107 0.000 1.150 96 S HN 0.577 nan 8.310 nan 0.000 0.479 97 S N -0.804 114.858 115.700 -0.064 0.000 2.596 97 S HA 0.710 5.201 4.470 0.035 0.000 0.270 97 S C -1.154 173.409 174.600 -0.062 0.000 1.155 97 S CA -0.880 57.299 58.200 -0.035 0.000 0.827 97 S CB 0.924 64.109 63.200 -0.025 0.000 1.130 97 S HN 1.025 nan 8.310 nan 0.000 0.467 98 C N 2.060 121.339 119.300 -0.035 0.000 2.295 98 C HA 0.749 5.230 4.460 0.035 0.000 0.331 98 C C -0.026 174.962 174.990 -0.004 0.000 1.280 98 C CA -0.404 58.598 59.018 -0.026 0.000 1.746 98 C CB -0.605 27.125 27.740 -0.018 0.000 2.328 98 C HN 0.904 nan 8.230 nan 0.000 0.521 99 C N 4.656 123.957 119.300 0.001 0.000 2.345 99 C HA 0.567 5.048 4.460 0.035 0.000 0.323 99 C C -0.031 174.979 174.990 0.033 0.000 1.276 99 C CA -0.633 58.394 59.018 0.015 0.000 1.543 99 C CB -0.411 27.331 27.740 0.004 0.000 2.211 99 C HN 0.751 nan 8.230 nan 0.000 0.493 100 I N 4.113 124.718 120.570 0.059 0.000 2.321 100 I HA 0.406 4.597 4.170 0.035 0.000 0.291 100 I C -0.278 175.880 176.117 0.069 0.000 0.998 100 I CA -0.034 61.318 61.300 0.086 0.000 1.227 100 I CB 0.726 38.828 38.000 0.171 0.000 1.368 100 I HN 0.527 nan 8.210 nan 0.000 0.466 101 I N 6.074 126.672 120.570 0.047 0.000 2.330 101 I HA 0.202 4.393 4.170 0.035 0.000 0.289 101 I C 0.056 176.193 176.117 0.034 0.000 1.001 101 I CA -0.609 60.704 61.300 0.022 0.000 1.193 101 I CB 1.277 39.275 38.000 -0.004 0.000 1.345 101 I HN 0.515 nan 8.210 nan 0.000 0.461 102 N N 6.235 124.955 118.700 0.032 0.000 2.402 102 N HA 0.002 4.762 4.740 0.035 0.000 0.252 102 N C 0.677 176.195 175.510 0.014 0.000 1.118 102 N CA 0.409 53.483 53.050 0.040 0.000 0.945 102 N CB 0.424 38.933 38.487 0.037 0.000 1.147 102 N HN 0.561 nan 8.380 nan 0.000 0.495 103 N N 1.991 120.700 118.700 0.014 0.000 2.573 103 N HA -0.126 4.635 4.740 0.035 0.000 0.187 103 N C 0.794 176.305 175.510 0.002 0.000 1.107 103 N CA 0.737 53.788 53.050 0.002 0.000 0.918 103 N CB 0.352 38.841 38.487 0.003 0.000 0.966 103 N HN 0.597 nan 8.380 nan 0.000 0.448 104 S N -0.263 115.442 115.700 0.008 0.000 2.501 104 S HA 0.007 4.498 4.470 0.035 0.000 0.220 104 S C 0.983 175.584 174.600 0.001 0.000 0.997 104 S CA 0.484 58.688 58.200 0.006 0.000 0.919 104 S CB -0.192 63.016 63.200 0.013 0.000 0.778 104 S HN 0.632 nan 8.310 nan 0.000 0.523 105 N N -1.392 117.306 118.700 -0.004 0.000 1.986 105 N HA 0.274 5.035 4.740 0.035 0.000 0.227 105 N C 1.037 176.535 175.510 -0.019 0.000 1.387 105 N CA 0.035 53.079 53.050 -0.010 0.000 0.810 105 N CB 0.442 38.923 38.487 -0.010 0.000 1.140 105 N HN 0.445 nan 8.380 nan 0.000 0.504 106 G N 1.208 109.994 108.800 -0.022 0.000 2.184 106 G HA2 -0.310 3.671 3.960 0.035 0.000 0.264 106 G HA3 -0.310 3.671 3.960 0.035 0.000 0.264 106 G C -0.270 174.604 174.900 -0.043 0.000 0.975 106 G CA 0.072 45.152 45.100 -0.033 0.000 0.642 106 G HN 0.421 nan 8.290 nan 0.000 0.536 107 N N 0.909 119.581 118.700 -0.046 0.000 2.407 107 N HA 0.353 5.113 4.740 0.035 0.000 0.250 107 N C 0.658 176.127 175.510 -0.067 0.000 1.236 107 N CA 0.479 53.486 53.050 -0.072 0.000 0.879 107 N CB 0.442 38.867 38.487 -0.103 0.000 1.088 107 N HN 0.738 nan 8.380 nan 0.000 0.450 108 R N 0.233 120.687 120.500 -0.077 0.000 2.575 108 R HA 0.469 4.830 4.340 0.035 0.000 0.293 108 R C -1.467 174.793 176.300 -0.067 0.000 0.983 108 R CA -0.463 55.605 56.100 -0.054 0.000 0.887 108 R CB 0.058 30.334 30.300 -0.042 0.000 1.184 108 R HN 0.304 nan 8.270 nan 0.000 0.445 109 T N 4.875 119.408 114.554 -0.036 0.000 2.792 109 T HA 0.532 4.903 4.350 0.035 0.000 0.280 109 T C 0.115 174.827 174.700 0.020 0.000 0.990 109 T CA -0.473 61.614 62.100 -0.023 0.000 0.960 109 T CB 0.846 69.720 68.868 0.010 0.000 0.939 109 T HN 0.486 nan 8.240 nan 0.000 0.439 110 I N 3.297 123.871 120.570 0.007 0.000 2.389 110 I HA 0.407 4.598 4.170 0.035 0.000 0.288 110 I C -0.574 175.552 176.117 0.015 0.000 0.999 110 I CA -1.021 60.284 61.300 0.009 0.000 1.129 110 I CB 1.862 39.861 38.000 -0.002 0.000 1.288 110 I HN 0.260 nan 8.210 nan 0.000 0.444 111 V N 7.221 127.146 119.914 0.017 0.000 2.328 111 V HA 0.315 4.456 4.120 0.035 0.000 0.278 111 V C -0.260 175.843 176.094 0.016 0.000 1.021 111 V CA -0.561 61.748 62.300 0.016 0.000 0.838 111 V CB 1.576 33.407 31.823 0.014 0.000 0.999 111 V HN 0.390 nan 8.190 nan 0.000 0.447 112 L N 4.759 125.998 121.223 0.026 0.000 2.309 112 L HA 0.611 4.972 4.340 0.035 0.000 0.282 112 L C -0.471 176.456 176.870 0.096 0.000 1.036 112 L CA -0.229 54.635 54.840 0.040 0.000 0.806 112 L CB 1.295 43.365 42.059 0.019 0.000 1.220 112 L HN 0.684 nan 8.230 nan 0.000 0.429 113 H N 2.203 121.255 119.070 -0.031 0.000 2.632 113 H HA 0.425 5.002 4.556 0.034 0.000 0.258 113 H C -1.272 174.042 175.328 -0.024 0.000 1.278 113 H CA -0.877 55.155 56.048 -0.027 0.000 1.352 113 H CB 0.103 29.844 29.762 -0.035 0.000 1.418 113 H HN 0.661 nan 8.280 nan 0.000 0.513 114 D N 2.723 123.051 120.400 -0.120 0.000 2.344 114 D HA 0.041 4.701 4.640 0.035 0.000 0.253 114 D C 0.717 176.848 176.300 -0.281 0.000 1.255 114 D CA 0.105 54.004 54.000 -0.170 0.000 0.894 114 D CB 1.000 41.752 40.800 -0.080 0.000 1.067 114 D HN 0.572 nan 8.370 nan 0.000 0.492 115 T N -0.573 113.774 114.554 -0.346 0.000 3.439 115 T HA 0.019 4.389 4.350 0.035 0.000 0.251 115 T C 1.353 175.959 174.700 -0.157 0.000 1.108 115 T CA 0.105 61.988 62.100 -0.363 0.000 0.982 115 T CB -0.411 68.284 68.868 -0.289 0.000 1.024 115 T HN 0.467 nan 8.240 nan 0.000 0.573 116 S N -0.765 114.867 115.700 -0.112 0.000 2.524 116 S HA -0.267 4.223 4.470 0.035 0.000 0.249 116 S C 0.240 174.812 174.600 -0.046 0.000 1.261 116 S CA 0.628 58.792 58.200 -0.060 0.000 1.551 116 S CB -2.299 60.878 63.200 -0.038 0.000 1.976 116 S HN 0.742 nan 8.310 nan 0.000 0.639 117 L N 4.174 125.366 121.223 -0.053 0.000 2.776 117 L HA 0.187 4.548 4.340 0.035 0.000 0.283 117 L C -1.578 175.274 176.870 -0.030 0.000 1.194 117 L CA 0.250 55.072 54.840 -0.031 0.000 0.947 117 L CB -0.108 41.932 42.059 -0.031 0.000 1.255 117 L HN 0.319 nan 8.230 nan 0.000 0.481 118 P HA 0.071 nan 4.420 nan 0.000 0.271 118 P C -0.892 176.389 177.300 -0.033 0.000 1.216 118 P CA -0.309 62.776 63.100 -0.024 0.000 0.776 118 P CB 0.563 32.255 31.700 -0.013 0.000 0.881 119 D N 1.035 121.410 120.400 -0.042 0.000 2.362 119 D HA 0.081 4.741 4.640 0.035 0.000 0.242 119 D C 0.387 176.650 176.300 -0.061 0.000 1.132 119 D CA -0.157 53.810 54.000 -0.056 0.000 0.907 119 D CB 0.910 41.672 40.800 -0.063 0.000 1.195 119 D HN 0.055 nan 8.370 nan 0.000 0.429 120 V N 1.567 121.432 119.914 -0.082 0.000 2.814 120 V HA 0.023 4.164 4.120 0.035 0.000 0.307 120 V C 0.883 176.934 176.094 -0.072 0.000 1.089 120 V CA 0.486 62.735 62.300 -0.085 0.000 1.212 120 V CB 0.780 32.527 31.823 -0.126 0.000 0.912 120 V HN 0.670 nan 8.190 nan 0.000 0.497 121 S N 3.242 118.918 115.700 -0.040 0.000 2.648 121 S HA 0.726 5.217 4.470 0.035 0.000 0.305 121 S C 0.946 175.551 174.600 0.008 0.000 1.094 121 S CA -0.201 57.982 58.200 -0.028 0.000 0.983 121 S CB 1.967 65.158 63.200 -0.015 0.000 1.101 121 S HN 1.069 nan 8.310 nan 0.000 0.514 122 A N 1.759 124.581 122.820 0.003 0.000 1.927 122 A HA -0.074 4.267 4.320 0.035 0.000 0.220 122 A C 2.127 179.760 177.584 0.082 0.000 1.185 122 A CA 2.621 54.689 52.037 0.052 0.000 0.639 122 A CB -2.100 16.912 19.000 0.020 0.000 0.820 122 A HN 0.947 nan 8.150 nan 0.000 0.451 123 T N 0.416 114.994 114.554 0.041 0.000 2.665 123 T HA -0.174 4.197 4.350 0.035 0.000 0.268 123 T C 1.510 176.231 174.700 0.036 0.000 1.035 123 T CA 1.607 63.726 62.100 0.031 0.000 1.151 123 T CB -0.509 68.369 68.868 0.016 0.000 0.862 123 T HN 0.549 nan 8.240 nan 0.000 0.438 124 D N 0.353 120.778 120.400 0.042 0.000 2.117 124 D HA -0.050 4.611 4.640 0.035 0.000 0.197 124 D C 1.816 178.156 176.300 0.066 0.000 0.987 124 D CA 0.805 54.829 54.000 0.039 0.000 0.829 124 D CB -0.466 40.348 40.800 0.023 0.000 0.961 124 D HN 0.307 nan 8.370 nan 0.000 0.460 125 F N 1.881 121.796 119.950 -0.058 0.000 2.102 125 F HA -0.151 4.397 4.527 0.035 0.000 0.298 125 F C 2.255 178.036 175.800 -0.032 0.000 1.105 125 F CA 1.226 59.191 58.000 -0.059 0.000 1.239 125 F CB -0.213 38.741 39.000 -0.077 0.000 0.991 125 F HN -0.204 nan 8.300 nan 0.000 0.474 126 E N 0.645 120.831 120.200 -0.023 0.000 2.393 126 E HA -0.246 4.125 4.350 0.035 0.000 0.201 126 E C 1.688 178.208 176.600 -0.132 0.000 1.025 126 E CA 1.054 57.398 56.400 -0.092 0.000 0.856 126 E CB -0.423 29.275 29.700 -0.002 0.000 0.771 126 E HN 0.359 nan 8.360 nan 0.000 0.526 127 K N -0.540 119.787 120.400 -0.123 0.000 2.417 127 K HA 0.121 4.462 4.320 0.035 0.000 0.196 127 K C -0.744 175.781 176.600 -0.125 0.000 1.023 127 K CA -0.081 56.151 56.287 -0.091 0.000 1.122 127 K CB 0.515 32.988 32.500 -0.045 0.000 0.850 127 K HN -0.066 nan 8.250 nan 0.000 0.521 128 V N 1.751 121.525 119.914 -0.234 0.000 2.427 128 V HA 0.042 4.183 4.120 0.035 0.000 0.286 128 V C -0.409 175.576 176.094 -0.181 0.000 1.034 128 V CA -0.963 61.211 62.300 -0.210 0.000 0.893 128 V CB 1.462 33.093 31.823 -0.319 0.000 0.982 128 V HN 0.116 nan 8.190 nan 0.000 0.452 129 D N 4.271 124.602 120.400 -0.115 0.000 2.416 129 D HA 0.127 4.787 4.640 0.035 0.000 0.240 129 D C 1.106 177.297 176.300 -0.181 0.000 1.250 129 D CA 0.102 54.022 54.000 -0.134 0.000 0.967 129 D CB 0.444 41.164 40.800 -0.133 0.000 1.059 129 D HN 0.483 nan 8.370 nan 0.000 0.512 130 L N 2.537 123.669 121.223 -0.153 0.000 2.450 130 L HA -0.122 4.239 4.340 0.035 0.000 0.224 130 L C 2.327 179.080 176.870 -0.195 0.000 1.149 130 L CA 1.235 55.986 54.840 -0.148 0.000 0.816 130 L CB -0.835 40.993 42.059 -0.384 0.000 0.932 130 L HN 0.471 nan 8.230 nan 0.000 0.449 131 T N -3.738 110.720 114.554 -0.160 0.000 3.098 131 T HA -0.154 4.217 4.350 0.035 0.000 0.266 131 T C 1.564 176.136 174.700 -0.213 0.000 1.145 131 T CA 0.701 62.742 62.100 -0.099 0.000 1.092 131 T CB -0.091 68.754 68.868 -0.037 0.000 0.908 131 T HN 0.452 nan 8.240 nan 0.000 0.526 132 Q N -0.257 119.248 119.800 -0.492 0.000 2.389 132 Q HA 0.195 4.556 4.340 0.035 0.000 0.204 132 Q C -0.587 175.070 176.000 -0.572 0.000 0.944 132 Q CA 0.404 55.797 55.803 -0.683 0.000 0.908 132 Q CB 0.133 28.196 28.738 -1.125 0.000 1.002 132 Q HN 0.568 nan 8.270 nan 0.000 0.493 133 F N 0.424 120.379 119.950 0.008 0.000 2.458 133 F HA 0.233 4.780 4.527 0.035 0.000 0.336 133 F C 0.911 176.750 175.800 0.065 0.000 1.114 133 F CA -1.295 56.732 58.000 0.044 0.000 0.987 133 F CB 1.326 40.351 39.000 0.042 0.000 1.130 133 F HN -0.146 nan 8.300 nan 0.000 0.458 134 K N 0.931 121.518 120.400 0.312 0.000 2.323 134 K HA 0.090 4.430 4.320 0.035 0.000 0.197 134 K C -0.202 176.579 176.600 0.302 0.000 1.043 134 K CA 0.348 56.783 56.287 0.246 0.000 0.997 134 K CB 0.968 33.601 32.500 0.221 0.000 0.807 134 K HN 0.521 nan 8.250 nan 0.000 0.497 135 W N 0.970 122.354 121.300 0.140 0.000 3.372 135 W HA 0.483 5.154 4.660 0.017 0.000 0.315 135 W C -2.108 174.445 176.519 0.057 0.000 1.223 135 W CA -1.348 56.056 57.345 0.099 0.000 1.202 135 W CB 1.428 30.944 29.460 0.094 0.000 1.367 135 W HN -0.162 nan 8.180 nan 0.000 0.531 136 I N 4.953 125.653 120.570 0.217 0.000 2.439 136 I HA 0.094 4.284 4.170 0.035 0.000 0.285 136 I C -0.738 175.564 176.117 0.309 0.000 1.021 136 I CA -0.759 60.646 61.300 0.176 0.000 1.091 136 I CB 2.029 40.035 38.000 0.009 0.000 1.242 136 I HN 0.323 nan 8.210 nan 0.000 0.439 137 H N 7.206 126.431 119.070 0.258 0.000 2.467 137 H HA 0.596 5.171 4.556 0.032 0.000 0.326 137 H C -1.117 174.241 175.328 0.050 0.000 1.094 137 H CA -0.269 55.917 56.048 0.230 0.000 1.253 137 H CB 1.260 31.155 29.762 0.223 0.000 1.439 137 H HN 0.427 nan 8.280 nan 0.000 0.479 138 I N 4.884 125.105 120.570 -0.582 0.000 2.411 138 I HA 0.119 4.310 4.170 0.035 0.000 0.284 138 I C -0.143 175.678 176.117 -0.493 0.000 1.012 138 I CA -0.656 60.374 61.300 -0.450 0.000 1.119 138 I CB 1.522 39.325 38.000 -0.328 0.000 1.261 138 I HN 0.657 nan 8.210 nan 0.000 0.448 139 E N 6.044 126.057 120.200 -0.312 0.000 2.159 139 E HA 0.159 4.530 4.350 0.035 0.000 0.272 139 E C 0.461 176.984 176.600 -0.129 0.000 1.138 139 E CA -0.428 55.881 56.400 -0.151 0.000 0.915 139 E CB 0.893 30.575 29.700 -0.030 0.000 1.028 139 E HN 0.800 nan 8.360 nan 0.000 0.423 140 G N 4.888 113.622 108.800 -0.111 0.000 2.305 140 G HA2 -0.092 3.889 3.960 0.035 0.000 0.281 140 G HA3 -0.092 3.889 3.960 0.035 0.000 0.281 140 G C 0.308 175.158 174.900 -0.083 0.000 1.085 140 G CA -0.019 45.019 45.100 -0.103 0.000 1.211 140 G HN 0.713 nan 8.290 nan 0.000 0.421 141 R N 2.029 122.471 120.500 -0.097 0.000 3.255 141 R HA 0.061 4.422 4.340 0.035 0.000 0.151 141 R C 0.222 176.469 176.300 -0.087 0.000 1.600 141 R CA -0.064 55.987 56.100 -0.082 0.000 1.255 141 R CB 0.147 30.403 30.300 -0.073 0.000 1.317 141 R HN 0.552 nan 8.270 nan 0.000 0.467 142 N N 1.466 120.108 118.700 -0.097 0.000 2.719 142 N HA 0.158 4.919 4.740 0.035 0.000 0.243 142 N C 0.115 175.560 175.510 -0.108 0.000 1.104 142 N CA 0.279 53.273 53.050 -0.093 0.000 0.981 142 N CB 1.485 39.921 38.487 -0.086 0.000 1.290 142 N HN 0.403 nan 8.380 nan 0.000 0.513 143 A N 2.879 125.639 122.820 -0.100 0.000 1.835 143 A HA -0.217 4.124 4.320 0.035 0.000 0.215 143 A C 2.208 179.721 177.584 -0.118 0.000 1.199 143 A CA 2.106 54.077 52.037 -0.109 0.000 0.615 143 A CB -1.181 17.772 19.000 -0.079 0.000 0.838 143 A HN 0.729 nan 8.150 nan 0.000 0.444 144 S N -0.033 115.615 115.700 -0.086 0.000 2.392 144 S HA -0.257 4.234 4.470 0.035 0.000 0.232 144 S C 1.673 176.217 174.600 -0.093 0.000 1.041 144 S CA 1.846 60.001 58.200 -0.076 0.000 1.026 144 S CB -0.405 62.765 63.200 -0.049 0.000 0.845 144 S HN 0.608 nan 8.310 nan 0.000 0.465 145 E N 1.033 121.174 120.200 -0.097 0.000 2.371 145 E HA 0.069 4.440 4.350 0.035 0.000 0.194 145 E C 2.063 178.574 176.600 -0.148 0.000 1.012 145 E CA 0.636 56.976 56.400 -0.100 0.000 0.860 145 E CB -0.158 29.493 29.700 -0.083 0.000 0.811 145 E HN 0.737 nan 8.360 nan 0.000 0.502 146 Q N -1.035 118.653 119.800 -0.188 0.000 2.297 146 Q HA 0.055 4.415 4.340 0.035 0.000 0.203 146 Q C 1.992 177.798 176.000 -0.323 0.000 0.931 146 Q CA 0.694 56.339 55.803 -0.263 0.000 0.885 146 Q CB 0.454 29.039 28.738 -0.255 0.000 0.991 146 Q HN 0.153 nan 8.270 nan 0.000 0.498 147 V N 1.576 121.291 119.914 -0.332 0.000 2.453 147 V HA -0.313 3.828 4.120 0.035 0.000 0.252 147 V C 2.110 177.996 176.094 -0.347 0.000 1.068 147 V CA 1.837 63.837 62.300 -0.500 0.000 1.070 147 V CB -0.388 31.204 31.823 -0.386 0.000 0.664 147 V HN 0.266 nan 8.190 nan 0.000 0.461 148 K N -0.668 119.610 120.400 -0.204 0.000 2.001 148 K HA -0.115 4.226 4.320 0.035 0.000 0.208 148 K C 2.249 178.796 176.600 -0.089 0.000 1.048 148 K CA 1.622 57.845 56.287 -0.106 0.000 0.932 148 K CB -0.216 32.245 32.500 -0.064 0.000 0.715 148 K HN 0.331 nan 8.250 nan 0.000 0.437 149 M N 0.681 120.184 119.600 -0.161 0.000 2.106 149 M HA -0.246 4.255 4.480 0.035 0.000 0.259 149 M C 2.003 178.197 176.300 -0.176 0.000 1.068 149 M CA 1.595 56.758 55.300 -0.228 0.000 1.100 149 M CB -0.342 31.819 32.600 -0.732 0.000 1.351 149 M HN 0.161 nan 8.290 nan 0.000 0.404 150 L N -0.451 120.626 121.223 -0.243 0.000 1.994 150 L HA -0.266 4.094 4.340 0.035 0.000 0.208 150 L C 2.553 179.422 176.870 -0.002 0.000 1.071 150 L CA 1.561 56.305 54.840 -0.161 0.000 0.745 150 L CB -0.889 40.967 42.059 -0.338 0.000 0.892 150 L HN 0.359 nan 8.230 nan 0.000 0.431 151 Q N -0.414 119.384 119.800 -0.003 0.000 2.112 151 Q HA -0.274 4.087 4.340 0.035 0.000 0.206 151 Q C 2.349 178.403 176.000 0.091 0.000 0.987 151 Q CA 1.540 57.394 55.803 0.084 0.000 0.858 151 Q CB -0.346 28.434 28.738 0.069 0.000 0.905 151 Q HN 0.358 nan 8.270 nan 0.000 0.420 152 R N 0.911 121.469 120.500 0.097 0.000 2.105 152 R HA -0.156 4.205 4.340 0.035 0.000 0.239 152 R C 2.034 178.434 176.300 0.165 0.000 1.135 152 R CA 1.249 57.433 56.100 0.141 0.000 0.967 152 R CB -0.154 30.270 30.300 0.206 0.000 0.861 152 R HN 0.325 nan 8.270 nan 0.000 0.442 153 I N 0.630 121.300 120.570 0.166 0.000 2.286 153 I HA -0.226 3.965 4.170 0.035 0.000 0.245 153 I C 1.638 177.836 176.117 0.136 0.000 1.104 153 I CA 1.019 62.410 61.300 0.151 0.000 1.397 153 I CB -0.590 37.476 38.000 0.110 0.000 1.072 153 I HN 0.103 nan 8.210 nan 0.000 0.417 154 D N 1.830 122.297 120.400 0.111 0.000 2.103 154 D HA -0.205 4.456 4.640 0.035 0.000 0.190 154 D C 2.291 178.648 176.300 0.094 0.000 0.997 154 D CA 1.841 55.897 54.000 0.093 0.000 0.833 154 D CB -0.421 40.435 40.800 0.093 0.000 0.961 154 D HN 0.320 nan 8.370 nan 0.000 0.447 155 A N 0.547 123.425 122.820 0.097 0.000 1.896 155 A HA -0.333 4.007 4.320 0.035 0.000 0.220 155 A C 2.110 179.747 177.584 0.089 0.000 1.206 155 A CA 2.597 54.682 52.037 0.080 0.000 0.647 155 A CB -1.396 17.652 19.000 0.080 0.000 0.828 155 A HN 0.516 nan 8.150 nan 0.000 0.455 156 H N -0.438 118.651 119.070 0.032 0.000 2.421 156 H HA -0.092 4.484 4.556 0.034 0.000 0.298 156 H C 1.973 177.311 175.328 0.017 0.000 1.087 156 H CA 2.036 58.098 56.048 0.023 0.000 1.330 156 H CB -0.233 29.548 29.762 0.032 0.000 1.388 156 H HN 0.680 nan 8.280 nan 0.000 0.526 157 N N -0.932 117.863 118.700 0.158 0.000 2.135 157 N HA -0.135 4.626 4.740 0.035 0.000 0.186 157 N C 1.767 177.282 175.510 0.009 0.000 1.027 157 N CA 1.607 54.710 53.050 0.088 0.000 0.849 157 N CB -0.066 38.470 38.487 0.081 0.000 1.002 157 N HN 0.479 nan 8.380 nan 0.000 0.425 158 T N -1.108 113.452 114.554 0.010 0.000 2.946 158 T HA -0.205 4.166 4.350 0.035 0.000 0.270 158 T C 1.460 176.141 174.700 -0.032 0.000 1.129 158 T CA 1.131 63.227 62.100 -0.007 0.000 1.103 158 T CB -0.190 68.678 68.868 0.001 0.000 0.839 158 T HN 0.136 nan 8.240 nan 0.000 0.544 159 R N 0.488 120.948 120.500 -0.068 0.000 2.586 159 R HA 0.260 4.621 4.340 0.035 0.000 0.336 159 R C -0.351 175.876 176.300 -0.122 0.000 1.060 159 R CA -0.287 55.752 56.100 -0.102 0.000 1.079 159 R CB 0.271 30.485 30.300 -0.143 0.000 1.317 159 R HN 0.332 nan 8.270 nan 0.000 0.568 160 Q N 0.692 120.443 119.800 -0.082 0.000 2.340 160 Q HA 0.333 4.693 4.340 0.035 0.000 0.276 160 Q C -2.734 173.249 176.000 -0.028 0.000 1.048 160 Q CA -2.213 53.550 55.803 -0.066 0.000 0.832 160 Q CB 2.382 31.084 28.738 -0.060 0.000 1.373 160 Q HN 0.085 nan 8.270 nan 0.000 0.409 161 P HA 0.049 nan 4.420 nan 0.000 0.265 161 P C -2.084 175.216 177.300 -0.001 0.000 1.193 161 P CA -0.851 62.243 63.100 -0.009 0.000 0.765 161 P CB 0.291 31.988 31.700 -0.007 0.000 0.823 162 P HA -0.181 nan 4.420 nan 0.000 0.218 162 P C 1.347 178.651 177.300 0.007 0.000 1.146 162 P CA 1.397 64.498 63.100 0.002 0.000 0.820 162 P CB -0.046 31.654 31.700 -0.000 0.000 0.778 163 E N -0.815 119.390 120.200 0.008 0.000 2.478 163 E HA -0.119 4.251 4.350 0.035 0.000 0.198 163 E C 0.919 177.532 176.600 0.021 0.000 1.046 163 E CA 0.810 57.217 56.400 0.013 0.000 0.870 163 E CB 0.103 29.809 29.700 0.009 0.000 0.818 163 E HN 0.345 nan 8.360 nan 0.000 0.527 164 Q N -0.247 119.568 119.800 0.024 0.000 2.093 164 Q HA 0.154 4.515 4.340 0.035 0.000 0.217 164 Q C -0.445 175.592 176.000 0.062 0.000 0.785 164 Q CA -0.053 55.774 55.803 0.040 0.000 1.038 164 Q CB 1.099 29.856 28.738 0.032 0.000 1.190 164 Q HN 0.037 nan 8.270 nan 0.000 0.468 165 K N 1.031 121.459 120.400 0.046 0.000 2.202 165 K HA 0.336 4.677 4.320 0.035 0.000 0.264 165 K C 0.127 176.755 176.600 0.046 0.000 1.010 165 K CA -0.117 56.203 56.287 0.055 0.000 0.940 165 K CB 1.185 33.696 32.500 0.019 0.000 0.983 165 K HN 0.019 nan 8.250 nan 0.000 0.475 166 I N 3.749 124.352 120.570 0.054 0.000 2.337 166 I HA 0.077 4.267 4.170 0.035 0.000 0.291 166 I C 0.646 176.684 176.117 -0.131 0.000 1.046 166 I CA -0.487 60.814 61.300 0.001 0.000 1.324 166 I CB 0.503 38.511 38.000 0.014 0.000 1.409 166 I HN 0.300 nan 8.210 nan 0.000 0.494 167 R N 5.053 125.395 120.500 -0.263 0.000 2.590 167 R HA 0.357 4.717 4.340 0.035 0.000 0.274 167 R C -0.683 175.069 176.300 -0.913 0.000 1.061 167 R CA -0.235 55.466 56.100 -0.664 0.000 1.081 167 R CB 0.984 30.672 30.300 -1.019 0.000 0.984 167 R HN 0.321 nan 8.270 nan 0.000 0.448 168 V N 2.045 121.503 119.914 -0.760 0.000 2.588 168 V HA 0.366 4.507 4.120 0.035 0.000 0.304 168 V C -0.226 175.734 176.094 -0.225 0.000 1.042 168 V CA -0.620 61.413 62.300 -0.444 0.000 0.877 168 V CB 2.143 33.858 31.823 -0.181 0.000 0.996 168 V HN 0.976 nan 8.190 nan 0.000 0.425 169 S N 3.516 119.313 115.700 0.161 0.000 2.568 169 S HA 0.908 5.399 4.470 0.035 0.000 0.293 169 S C -1.152 173.619 174.600 0.285 0.000 1.089 169 S CA -0.799 57.673 58.200 0.454 0.000 0.945 169 S CB 2.191 66.030 63.200 1.064 0.000 1.077 169 S HN 0.443 nan 8.310 nan 0.000 0.485 170 V N 1.419 121.484 119.914 0.251 0.000 2.709 170 V HA 0.539 4.680 4.120 0.035 0.000 0.308 170 V C -0.675 175.548 176.094 0.216 0.000 1.062 170 V CA -0.575 61.757 62.300 0.053 0.000 0.901 170 V CB 1.759 33.585 31.823 0.006 0.000 1.003 170 V HN 1.039 nan 8.190 nan 0.000 0.425 171 E N 3.753 124.010 120.200 0.094 0.000 2.133 171 E HA 0.583 4.954 4.350 0.035 0.000 0.274 171 E C -1.652 174.968 176.600 0.033 0.000 0.930 171 E CA -0.469 56.047 56.400 0.194 0.000 0.770 171 E CB 1.905 31.741 29.700 0.227 0.000 1.104 171 E HN 0.450 nan 8.360 nan 0.000 0.403 172 V N 5.603 125.516 119.914 -0.001 0.000 2.311 172 V HA 0.157 4.298 4.120 0.035 0.000 0.275 172 V C 0.634 176.753 176.094 0.043 0.000 1.022 172 V CA -0.221 62.046 62.300 -0.055 0.000 0.830 172 V CB 1.081 32.728 31.823 -0.294 0.000 1.012 172 V HN 0.877 nan 8.190 nan 0.000 0.452 173 E N 2.822 123.050 120.200 0.047 0.000 2.421 173 E HA 0.174 4.544 4.350 0.035 0.000 0.209 173 E C 0.097 176.721 176.600 0.039 0.000 0.871 173 E CA 0.004 56.436 56.400 0.054 0.000 1.064 173 E CB 0.713 30.436 29.700 0.038 0.000 1.075 173 E HN 0.520 nan 8.360 nan 0.000 0.513 174 K N 1.613 122.027 120.400 0.023 0.000 2.159 174 K HA 0.296 4.637 4.320 0.035 0.000 0.266 174 K C -2.602 173.999 176.600 0.001 0.000 0.975 174 K CA -2.330 53.946 56.287 -0.018 0.000 0.865 174 K CB 1.318 33.788 32.500 -0.050 0.000 1.087 174 K HN -0.128 nan 8.250 nan 0.000 0.446 175 P HA 0.071 nan 4.420 nan 0.000 0.259 175 P C -1.098 176.137 177.300 -0.108 0.000 1.635 175 P CA -0.043 63.030 63.100 -0.045 0.000 1.199 175 P CB 0.141 31.526 31.700 -0.524 0.000 1.850 176 R N 2.196 122.565 120.500 -0.218 0.000 2.518 176 R HA 0.128 4.488 4.340 0.035 0.000 0.296 176 R C 1.021 176.869 176.300 -0.753 0.000 1.080 176 R CA -0.462 55.428 56.100 -0.350 0.000 0.922 176 R CB 0.882 31.055 30.300 -0.211 0.000 1.184 176 R HN 0.011 nan 8.270 nan 0.000 0.445 177 E N 2.074 121.872 120.200 -0.669 0.000 2.113 177 E HA -0.332 4.038 4.350 0.035 0.000 0.210 177 E C 0.858 177.164 176.600 -0.490 0.000 1.040 177 E CA 1.950 57.947 56.400 -0.670 0.000 0.847 177 E CB 0.205 29.771 29.700 -0.223 0.000 0.755 177 E HN 0.727 nan 8.360 nan 0.000 0.459 178 E N 0.212 120.243 120.200 -0.283 0.000 2.219 178 E HA -0.189 4.182 4.350 0.035 0.000 0.198 178 E C 2.214 178.738 176.600 -0.126 0.000 0.998 178 E CA 0.721 57.030 56.400 -0.151 0.000 0.818 178 E CB -0.062 29.570 29.700 -0.113 0.000 0.741 178 E HN 0.249 nan 8.360 nan 0.000 0.477 179 L N -0.406 120.692 121.223 -0.208 0.000 2.313 179 L HA -0.017 4.344 4.340 0.035 0.000 0.214 179 L C 2.081 179.050 176.870 0.164 0.000 1.119 179 L CA 0.305 55.104 54.840 -0.068 0.000 0.809 179 L CB -0.285 41.727 42.059 -0.078 0.000 0.933 179 L HN 0.165 nan 8.230 nan 0.000 0.449 180 F N 0.995 121.060 119.950 0.191 0.000 2.333 180 F HA -0.237 4.313 4.527 0.038 0.000 0.300 180 F C 2.629 178.660 175.800 0.385 0.000 1.083 180 F CA 0.393 58.640 58.000 0.413 0.000 1.395 180 F CB -0.273 38.919 39.000 0.320 0.000 1.056 180 F HN 0.317 nan 8.300 nan 0.000 0.529 181 Q N 0.885 120.910 119.800 0.375 0.000 2.297 181 Q HA -0.181 4.180 4.340 0.035 0.000 0.208 181 Q C 1.738 177.955 176.000 0.361 0.000 0.981 181 Q CA 1.368 57.355 55.803 0.306 0.000 0.876 181 Q CB -0.623 28.230 28.738 0.192 0.000 0.921 181 Q HN 0.477 nan 8.270 nan 0.000 0.446 182 L N -0.417 120.969 121.223 0.271 0.000 2.217 182 L HA -0.013 4.348 4.340 0.035 0.000 0.211 182 L C 1.828 178.838 176.870 0.234 0.000 1.107 182 L CA 0.728 55.685 54.840 0.194 0.000 0.783 182 L CB -0.352 41.708 42.059 0.001 0.000 0.919 182 L HN 0.096 nan 8.230 nan 0.000 0.442 183 F N 0.499 120.554 119.950 0.174 0.000 2.141 183 F HA -0.267 4.275 4.527 0.025 0.000 0.300 183 F C 2.357 178.176 175.800 0.031 0.000 1.079 183 F CA 1.576 59.627 58.000 0.085 0.000 1.264 183 F CB -0.861 38.161 39.000 0.037 0.000 1.011 183 F HN 0.125 nan 8.300 nan 0.000 0.487 184 G N -2.329 106.609 108.800 0.230 0.000 2.776 184 G HA2 -0.041 3.939 3.960 0.035 0.000 0.209 184 G HA3 -0.041 3.939 3.960 0.035 0.000 0.209 184 G C -0.320 174.331 174.900 -0.415 0.000 1.145 184 G CA 0.120 45.153 45.100 -0.112 0.000 0.791 184 G HN 0.294 nan 8.290 nan 0.000 0.530 185 Y N -1.087 119.217 120.300 0.006 0.000 2.536 185 Y HA 0.578 5.149 4.550 0.034 0.000 0.347 185 Y C 0.660 176.537 175.900 -0.039 0.000 1.000 185 Y CA -0.407 57.679 58.100 -0.024 0.000 1.051 185 Y CB 2.226 40.665 38.460 -0.035 0.000 1.259 185 Y HN 0.340 nan 8.280 nan 0.000 0.468 186 G N 1.766 110.619 108.800 0.088 0.000 2.719 186 G HA2 -0.179 3.802 3.960 0.035 0.000 0.686 186 G HA3 -0.179 3.802 3.960 0.035 0.000 0.686 186 G C -0.357 174.523 174.900 -0.032 0.000 1.201 186 G CA -0.406 44.701 45.100 0.013 0.000 0.768 186 G HN 0.630 nan 8.290 nan 0.000 0.629 187 D N -0.829 119.522 120.400 -0.082 0.000 2.144 187 D HA -0.001 4.660 4.640 0.035 0.000 0.200 187 D C 1.448 177.729 176.300 -0.031 0.000 0.978 187 D CA 1.873 55.824 54.000 -0.081 0.000 0.833 187 D CB 0.157 40.857 40.800 -0.167 0.000 0.961 187 D HN 0.458 nan 8.370 nan 0.000 0.470 188 V N 1.254 121.165 119.914 -0.005 0.000 2.540 188 V HA 0.339 4.479 4.120 0.035 0.000 0.302 188 V C -0.136 175.908 176.094 -0.082 0.000 1.035 188 V CA -0.802 61.477 62.300 -0.035 0.000 0.873 188 V CB 2.732 34.578 31.823 0.039 0.000 0.992 188 V HN -0.254 nan 8.190 nan 0.000 0.428 189 V N 5.010 124.829 119.914 -0.158 0.000 2.444 189 V HA 0.512 4.653 4.120 0.035 0.000 0.294 189 V C -0.803 175.194 176.094 -0.162 0.000 1.022 189 V CA -0.465 61.779 62.300 -0.093 0.000 0.850 189 V CB 1.525 33.337 31.823 -0.017 0.000 0.992 189 V HN 0.677 nan 8.190 nan 0.000 0.426 190 F N 4.115 124.150 119.950 0.141 0.000 2.410 190 F HA 0.621 5.182 4.527 0.056 0.000 0.349 190 F C 0.186 176.042 175.800 0.095 0.000 1.117 190 F CA -0.510 57.591 58.000 0.169 0.000 1.104 190 F CB 1.735 40.865 39.000 0.217 0.000 1.122 190 F HN 0.303 nan 8.300 nan 0.000 0.483 191 V N 3.878 123.962 119.914 0.283 0.000 2.604 191 V HA 0.654 4.794 4.120 0.035 0.000 0.305 191 V C -0.390 175.840 176.094 0.226 0.000 1.043 191 V CA -0.520 61.907 62.300 0.212 0.000 0.888 191 V CB 1.967 33.945 31.823 0.259 0.000 0.995 191 V HN 0.827 nan 8.190 nan 0.000 0.429 192 S N 4.915 120.715 115.700 0.167 0.000 2.632 192 S HA 0.332 4.823 4.470 0.035 0.000 0.271 192 S C 1.041 175.667 174.600 0.044 0.000 1.260 192 S CA 0.048 58.303 58.200 0.092 0.000 1.010 192 S CB 1.344 64.572 63.200 0.047 0.000 0.965 192 S HN 0.948 nan 8.310 nan 0.000 0.534 193 K N 0.640 120.951 120.400 -0.148 0.000 2.113 193 K HA -0.235 4.105 4.320 0.035 0.000 0.208 193 K C 1.336 177.777 176.600 -0.265 0.000 1.047 193 K CA 2.091 58.065 56.287 -0.522 0.000 0.928 193 K CB -0.457 31.433 32.500 -1.017 0.000 0.716 193 K HN 0.783 nan 8.250 nan 0.000 0.446 194 D N -0.176 120.157 120.400 -0.112 0.000 2.097 194 D HA -0.121 4.540 4.640 0.035 0.000 0.197 194 D C 1.836 178.234 176.300 0.164 0.000 0.984 194 D CA 1.056 55.071 54.000 0.026 0.000 0.826 194 D CB 0.138 40.942 40.800 0.007 0.000 0.973 194 D HN 0.033 nan 8.370 nan 0.000 0.460 195 V N 0.879 120.884 119.914 0.151 0.000 2.255 195 V HA -0.255 3.885 4.120 0.035 0.000 0.247 195 V C 2.581 178.864 176.094 0.314 0.000 1.051 195 V CA 1.935 64.386 62.300 0.252 0.000 1.018 195 V CB -1.057 30.937 31.823 0.285 0.000 0.641 195 V HN 0.318 nan 8.190 nan 0.000 0.445 196 A N -0.398 122.609 122.820 0.312 0.000 1.892 196 A HA -0.306 4.035 4.320 0.035 0.000 0.218 196 A C 2.298 180.145 177.584 0.437 0.000 1.188 196 A CA 2.376 54.689 52.037 0.459 0.000 0.631 196 A CB -0.562 18.761 19.000 0.539 0.000 0.822 196 A HN 0.548 nan 8.150 nan 0.000 0.447 197 K N -1.640 118.944 120.400 0.307 0.000 2.063 197 K HA -0.190 4.151 4.320 0.035 0.000 0.208 197 K C 1.918 178.593 176.600 0.126 0.000 1.048 197 K CA 1.724 58.141 56.287 0.217 0.000 0.928 197 K CB -0.308 32.265 32.500 0.122 0.000 0.713 197 K HN 0.660 nan 8.250 nan 0.000 0.442 198 H N 0.049 119.183 119.070 0.107 0.000 2.518 198 H HA 0.011 4.587 4.556 0.033 0.000 0.289 198 H C 1.136 176.501 175.328 0.062 0.000 1.051 198 H CA 0.891 56.993 56.048 0.090 0.000 1.280 198 H CB 0.129 29.969 29.762 0.130 0.000 1.380 198 H HN 0.058 nan 8.280 nan 0.000 0.566 199 L N -1.466 119.837 121.223 0.132 0.000 2.667 199 L HA 0.262 4.623 4.340 0.035 0.000 0.232 199 L C 1.299 177.913 176.870 -0.427 0.000 1.138 199 L CA 0.484 55.288 54.840 -0.059 0.000 0.921 199 L CB 0.461 42.549 42.059 0.048 0.000 1.180 199 L HN 0.459 nan 8.230 nan 0.000 0.487 200 G N -0.138 108.488 108.800 -0.290 0.000 2.175 200 G HA2 -0.270 3.711 3.960 0.035 0.000 0.244 200 G HA3 -0.270 3.711 3.960 0.035 0.000 0.244 200 G C -0.031 174.666 174.900 -0.338 0.000 0.982 200 G CA -0.479 44.411 45.100 -0.350 0.000 0.641 200 G HN 0.153 nan 8.290 nan 0.000 0.527 201 F N 0.617 120.633 119.950 0.109 0.000 2.385 201 F HA 0.623 5.179 4.527 0.050 0.000 0.336 201 F C 1.225 177.146 175.800 0.203 0.000 1.100 201 F CA -0.791 57.283 58.000 0.123 0.000 1.116 201 F CB 1.521 40.602 39.000 0.136 0.000 1.166 201 F HN -0.072 nan 8.300 nan 0.000 0.511 202 Q N 0.863 120.835 119.800 0.287 0.000 2.194 202 Q HA 0.204 4.564 4.340 0.035 0.000 0.214 202 Q C -0.248 175.703 176.000 -0.083 0.000 0.838 202 Q CA -0.028 55.904 55.803 0.216 0.000 0.972 202 Q CB 0.665 29.474 28.738 0.119 0.000 1.131 202 Q HN 0.671 nan 8.270 nan 0.000 0.498 203 S N -2.232 113.214 115.700 -0.423 0.000 2.588 203 S HA 0.694 5.185 4.470 0.035 0.000 0.269 203 S C 0.563 174.532 174.600 -1.052 0.000 1.157 203 S CA -0.240 57.286 58.200 -1.123 0.000 0.824 203 S CB 1.252 64.107 63.200 -0.576 0.000 1.126 203 S HN -0.023 nan 8.310 nan 0.000 0.464 204 A N 1.132 123.304 122.820 -1.080 0.000 1.908 204 A HA -0.112 4.229 4.320 0.035 0.000 0.218 204 A C 1.930 179.412 177.584 -0.169 0.000 1.181 204 A CA 2.254 54.124 52.037 -0.278 0.000 0.627 204 A CB -1.364 17.616 19.000 -0.035 0.000 0.818 204 A HN 1.103 nan 8.150 nan 0.000 0.445 205 E N 0.080 120.149 120.200 -0.218 0.000 2.107 205 E HA -0.175 4.196 4.350 0.035 0.000 0.191 205 E C 1.838 178.344 176.600 -0.156 0.000 0.982 205 E CA 1.407 57.721 56.400 -0.144 0.000 0.809 205 E CB -0.514 29.103 29.700 -0.138 0.000 0.756 205 E HN 0.726 nan 8.360 nan 0.000 0.459 206 E N 0.624 120.720 120.200 -0.174 0.000 2.106 206 E HA -0.172 4.199 4.350 0.035 0.000 0.192 206 E C 2.029 178.377 176.600 -0.420 0.000 0.984 206 E CA 1.063 57.374 56.400 -0.147 0.000 0.806 206 E CB -0.218 29.488 29.700 0.009 0.000 0.750 206 E HN 0.377 nan 8.360 nan 0.000 0.458 207 A N 1.092 123.656 122.820 -0.427 0.000 1.902 207 A HA -0.155 4.185 4.320 0.035 0.000 0.217 207 A C 2.187 179.483 177.584 -0.480 0.000 1.181 207 A CA 1.098 52.720 52.037 -0.692 0.000 0.623 207 A CB -0.636 18.320 19.000 -0.074 0.000 0.818 207 A HN 0.294 nan 8.150 nan 0.000 0.443 208 L N -1.137 119.962 121.223 -0.208 0.000 2.017 208 L HA -0.187 4.174 4.340 0.035 0.000 0.208 208 L C 2.899 179.714 176.870 -0.093 0.000 1.073 208 L CA 1.131 55.926 54.840 -0.076 0.000 0.745 208 L CB -0.516 41.535 42.059 -0.013 0.000 0.894 208 L HN 0.270 nan 8.230 nan 0.000 0.432 209 R N 0.267 120.677 120.500 -0.151 0.000 2.081 209 R HA -0.089 4.272 4.340 0.035 0.000 0.235 209 R C 2.258 178.484 176.300 -0.124 0.000 1.131 209 R CA 1.470 57.504 56.100 -0.110 0.000 0.960 209 R CB -1.382 28.861 30.300 -0.096 0.000 0.856 209 R HN 0.416 nan 8.270 nan 0.000 0.436 210 G N 0.232 108.846 108.800 -0.310 0.000 2.443 210 G HA2 -0.128 3.853 3.960 0.035 0.000 0.219 210 G HA3 -0.128 3.853 3.960 0.035 0.000 0.219 210 G C 1.367 176.164 174.900 -0.171 0.000 1.131 210 G CA 0.276 45.223 45.100 -0.255 0.000 0.775 210 G HN 0.245 nan 8.290 nan 0.000 0.547 211 L N -1.799 119.288 121.223 -0.228 0.000 2.817 211 L HA 0.310 4.671 4.340 0.035 0.000 0.248 211 L C 2.020 178.816 176.870 -0.123 0.000 1.133 211 L CA -0.292 54.421 54.840 -0.213 0.000 0.935 211 L CB 0.132 42.053 42.059 -0.231 0.000 1.266 211 L HN 0.139 nan 8.230 nan 0.000 0.535 212 Y N 1.633 121.862 120.300 -0.117 0.000 2.333 212 Y HA -0.135 4.441 4.550 0.044 0.000 0.290 212 Y C 2.222 178.086 175.900 -0.060 0.000 1.144 212 Y CA 1.448 59.512 58.100 -0.061 0.000 1.228 212 Y CB -0.120 38.311 38.460 -0.047 0.000 0.985 212 Y HN 0.128 nan 8.280 nan 0.000 0.542 213 G N -0.154 108.635 108.800 -0.018 0.000 2.462 213 G HA2 -0.251 3.730 3.960 0.035 0.000 0.220 213 G HA3 -0.251 3.730 3.960 0.035 0.000 0.220 213 G C 1.698 176.508 174.900 -0.151 0.000 1.121 213 G CA 0.699 45.765 45.100 -0.058 0.000 0.758 213 G HN 0.387 nan 8.290 nan 0.000 0.559 214 R N -0.201 120.168 120.500 -0.218 0.000 2.276 214 R HA 0.177 4.538 4.340 0.035 0.000 0.196 214 R C 1.134 177.349 176.300 -0.143 0.000 0.961 214 R CA 0.206 56.181 56.100 -0.210 0.000 1.024 214 R CB 0.015 30.075 30.300 -0.400 0.000 0.940 214 R HN 0.408 nan 8.270 nan 0.000 0.480 215 V N 0.125 119.897 119.914 -0.238 0.000 3.214 215 V HA 0.265 4.406 4.120 0.035 0.000 0.306 215 V C 0.329 176.277 176.094 -0.243 0.000 1.078 215 V CA -1.174 60.994 62.300 -0.219 0.000 1.077 215 V CB 1.044 32.658 31.823 -0.349 0.000 1.121 215 V HN 0.193 nan 8.190 nan 0.000 0.468 216 R N 1.377 121.763 120.500 -0.191 0.000 2.459 216 R HA 0.399 4.760 4.340 0.035 0.000 0.281 216 R C 0.068 176.292 176.300 -0.127 0.000 1.050 216 R CA -0.719 55.283 56.100 -0.163 0.000 1.055 216 R CB 0.752 30.949 30.300 -0.172 0.000 1.045 216 R HN 0.866 nan 8.270 nan 0.000 0.495 217 K N 1.342 121.694 120.400 -0.081 0.000 2.543 217 K HA -0.106 4.235 4.320 0.035 0.000 0.279 217 K C 0.618 177.213 176.600 -0.008 0.000 1.001 217 K CA 1.848 58.121 56.287 -0.024 0.000 1.088 217 K CB -0.117 32.374 32.500 -0.015 0.000 0.863 217 K HN 0.926 nan 8.250 nan 0.000 0.488 218 G N 1.703 110.530 108.800 0.044 0.000 2.195 218 G HA2 -0.284 3.697 3.960 0.035 0.000 0.246 218 G HA3 -0.284 3.697 3.960 0.035 0.000 0.246 218 G C 0.068 175.001 174.900 0.056 0.000 0.984 218 G CA 0.092 45.220 45.100 0.048 0.000 0.633 218 G HN 0.942 nan 8.290 nan 0.000 0.525 219 A N -0.076 122.767 122.820 0.039 0.000 2.340 219 A HA 0.731 5.072 4.320 0.035 0.000 0.268 219 A C 0.386 178.042 177.584 0.119 0.000 1.100 219 A CA 0.168 52.218 52.037 0.021 0.000 0.803 219 A CB 1.228 20.192 19.000 -0.060 0.000 1.043 219 A HN 1.123 nan 8.150 nan 0.000 0.488 220 V N 3.049 123.017 119.914 0.090 0.000 2.407 220 V HA 0.286 4.427 4.120 0.035 0.000 0.278 220 V C -0.164 175.983 176.094 0.088 0.000 1.037 220 V CA -0.405 61.972 62.300 0.128 0.000 0.900 220 V CB 0.951 32.817 31.823 0.071 0.000 0.983 220 V HN 0.755 nan 8.190 nan 0.000 0.459 221 L N 6.928 128.264 121.223 0.189 0.000 2.289 221 L HA 0.668 5.028 4.340 0.035 0.000 0.285 221 L C -0.374 176.563 176.870 0.112 0.000 1.049 221 L CA 0.295 55.222 54.840 0.144 0.000 0.804 221 L CB 1.593 43.808 42.059 0.260 0.000 1.195 221 L HN 0.450 nan 8.230 nan 0.000 0.428 222 V N 4.388 124.343 119.914 0.067 0.000 2.588 222 V HA 0.433 4.573 4.120 0.035 0.000 0.304 222 V C -0.842 175.409 176.094 0.263 0.000 1.042 222 V CA -0.643 61.744 62.300 0.145 0.000 0.877 222 V CB 1.677 33.535 31.823 0.057 0.000 0.996 222 V HN 0.900 nan 8.190 nan 0.000 0.425 223 C N 5.440 124.909 119.300 0.282 0.000 2.407 223 C HA 0.843 5.323 4.460 0.035 0.000 0.328 223 C C 0.562 175.706 174.990 0.256 0.000 1.137 223 C CA -0.371 58.824 59.018 0.296 0.000 1.390 223 C CB -0.224 27.694 27.740 0.296 0.000 1.989 223 C HN 1.094 nan 8.230 nan 0.000 0.432 224 A N 5.042 127.945 122.820 0.139 0.000 2.322 224 A HA 0.706 5.047 4.320 0.035 0.000 0.269 224 A C -0.380 177.263 177.584 0.099 0.000 1.094 224 A CA -0.307 51.655 52.037 -0.124 0.000 0.807 224 A CB 0.498 19.112 19.000 -0.644 0.000 1.047 224 A HN 1.046 nan 8.150 nan 0.000 0.487 225 W N 1.792 123.016 121.300 -0.127 0.000 1.177 225 W HA 0.433 5.111 4.660 0.031 0.000 0.309 225 W C 0.411 176.903 176.519 -0.044 0.000 0.863 225 W CA 0.170 57.490 57.345 -0.041 0.000 1.725 225 W CB 0.296 29.762 29.460 0.011 0.000 1.770 225 W HN 1.455 nan 8.180 nan 0.000 0.479 226 A N 1.688 124.502 122.820 -0.010 0.000 5.391 226 A HA -0.385 3.956 4.320 0.035 0.000 0.315 226 A C 1.500 179.119 177.584 0.059 0.000 1.874 226 A CA 2.198 54.229 52.037 -0.010 0.000 0.714 226 A CB -1.313 17.662 19.000 -0.041 0.000 1.335 226 A HN 0.560 nan 8.150 nan 0.000 0.382 227 E N 0.913 121.163 120.200 0.082 0.000 2.516 227 E HA -0.028 4.343 4.350 0.035 0.000 0.199 227 E C 1.083 177.756 176.600 0.121 0.000 1.069 227 E CA 1.498 57.949 56.400 0.085 0.000 0.876 227 E CB -0.227 29.512 29.700 0.065 0.000 0.843 227 E HN 0.698 nan 8.360 nan 0.000 0.530 228 E N 0.456 120.769 120.200 0.188 0.000 2.489 228 E HA 0.194 4.565 4.350 0.035 0.000 0.193 228 E C 0.788 177.509 176.600 0.202 0.000 1.057 228 E CA 0.723 57.241 56.400 0.197 0.000 0.866 228 E CB 0.322 30.154 29.700 0.219 0.000 0.916 228 E HN 0.470 nan 8.360 nan 0.000 0.500 229 G N 0.274 109.153 108.800 0.133 0.000 2.527 229 G HA2 -0.073 3.908 3.960 0.035 0.000 0.262 229 G HA3 -0.073 3.908 3.960 0.035 0.000 0.262 229 G C -0.080 174.833 174.900 0.021 0.000 1.153 229 G CA -0.192 44.942 45.100 0.056 0.000 0.954 229 G HN 0.791 nan 8.290 nan 0.000 0.552 230 A N -0.865 121.959 122.820 0.006 0.000 2.605 230 A HA 0.707 5.048 4.320 0.035 0.000 0.294 230 A C -1.634 176.030 177.584 0.133 0.000 1.062 230 A CA 0.498 52.566 52.037 0.051 0.000 0.682 230 A CB 1.694 20.670 19.000 -0.041 0.000 1.278 230 A HN 1.032 nan 8.150 nan 0.000 0.410 231 D N -0.504 120.013 120.400 0.195 0.000 2.547 231 D HA 0.828 5.489 4.640 0.035 0.000 0.231 231 D C -0.231 176.180 176.300 0.185 0.000 1.099 231 D CA 0.449 54.564 54.000 0.191 0.000 0.901 231 D CB 2.095 42.990 40.800 0.159 0.000 1.478 231 D HN 1.012 nan 8.370 nan 0.000 0.471 232 A N 0.510 123.417 122.820 0.146 0.000 2.556 232 A HA 0.812 5.153 4.320 0.035 0.000 0.294 232 A C -1.967 175.662 177.584 0.076 0.000 1.091 232 A CA -0.595 51.517 52.037 0.126 0.000 0.704 232 A CB 1.433 20.510 19.000 0.128 0.000 1.300 232 A HN 0.426 nan 8.150 nan 0.000 0.406 233 L N 0.798 122.064 121.223 0.071 0.000 2.516 233 L HA 0.739 5.100 4.340 0.035 0.000 0.267 233 L C 0.159 177.028 176.870 -0.002 0.000 0.957 233 L CA 0.423 55.253 54.840 -0.018 0.000 0.860 233 L CB 1.653 43.669 42.059 -0.072 0.000 1.265 233 L HN 1.126 nan 8.230 nan 0.000 0.403 234 G N 3.639 112.395 108.800 -0.074 0.000 2.753 234 G HA2 0.551 4.532 3.960 0.035 0.000 0.285 234 G HA3 0.551 4.532 3.960 0.035 0.000 0.285 234 G C -2.237 172.579 174.900 -0.139 0.000 1.344 234 G CA -1.070 44.029 45.100 -0.001 0.000 1.050 234 G HN 0.490 nan 8.290 nan 0.000 0.532 235 P HA -0.061 nan 4.420 nan 0.000 0.218 235 P C 1.133 178.399 177.300 -0.058 0.000 1.148 235 P CA 1.559 64.684 63.100 0.041 0.000 0.822 235 P CB 0.100 31.844 31.700 0.073 0.000 0.784 236 D N -1.477 118.886 120.400 -0.063 0.000 2.371 236 D HA 0.016 4.676 4.640 0.035 0.000 0.221 236 D C 1.472 177.711 176.300 -0.100 0.000 0.986 236 D CA 0.926 54.889 54.000 -0.062 0.000 0.899 236 D CB -1.141 39.637 40.800 -0.036 0.000 0.902 236 D HN 0.234 nan 8.370 nan 0.000 0.530 237 G N -0.011 108.682 108.800 -0.179 0.000 2.184 237 G HA2 -0.345 3.636 3.960 0.035 0.000 0.264 237 G HA3 -0.345 3.636 3.960 0.035 0.000 0.264 237 G C 0.255 175.071 174.900 -0.140 0.000 0.975 237 G CA 0.346 45.325 45.100 -0.202 0.000 0.642 237 G HN 0.618 nan 8.290 nan 0.000 0.536 238 K N 0.599 120.937 120.400 -0.103 0.000 2.276 238 K HA 0.626 4.966 4.320 0.035 0.000 0.285 238 K C 0.362 176.928 176.600 -0.058 0.000 1.062 238 K CA -0.940 55.308 56.287 -0.064 0.000 0.918 238 K CB 0.566 33.045 32.500 -0.036 0.000 1.055 238 K HN 0.265 nan 8.250 nan 0.000 0.477 239 L N 5.840 127.034 121.223 -0.048 0.000 2.410 239 L HA 0.305 4.665 4.340 0.035 0.000 0.273 239 L C -1.089 175.792 176.870 0.018 0.000 1.152 239 L CA 0.486 55.312 54.840 -0.024 0.000 0.855 239 L CB 0.159 42.200 42.059 -0.030 0.000 1.129 239 L HN 0.647 nan 8.230 nan 0.000 0.463 240 L N 4.968 126.221 121.223 0.050 0.000 2.346 240 L HA 0.526 4.887 4.340 0.035 0.000 0.274 240 L C -1.007 175.955 176.870 0.153 0.000 1.007 240 L CA -0.880 54.013 54.840 0.089 0.000 0.818 240 L CB 1.797 43.902 42.059 0.077 0.000 1.284 240 L HN 0.671 nan 8.230 nan 0.000 0.424 241 H N 0.903 120.004 119.070 0.052 0.000 2.768 241 H HA 0.621 5.191 4.556 0.023 0.000 0.371 241 H C -1.396 173.987 175.328 0.092 0.000 1.151 241 H CA -0.424 55.661 56.048 0.062 0.000 1.165 241 H CB 2.266 32.043 29.762 0.024 0.000 1.722 241 H HN 0.482 nan 8.280 nan 0.000 0.543 242 S N 3.117 118.405 115.700 -0.686 0.000 2.594 242 S HA 0.305 4.796 4.470 0.035 0.000 0.296 242 S C -1.192 172.999 174.600 -0.682 0.000 1.124 242 S CA -0.926 57.008 58.200 -0.443 0.000 1.011 242 S CB 0.706 63.902 63.200 -0.007 0.000 1.016 242 S HN 0.720 nan 8.310 nan 0.000 0.485 243 D N 2.934 123.131 120.400 -0.337 0.000 2.368 243 D HA 0.461 5.122 4.640 0.035 0.000 0.240 243 D C 0.676 176.956 176.300 -0.033 0.000 1.169 243 D CA 0.340 54.277 54.000 -0.105 0.000 0.906 243 D CB 0.913 41.672 40.800 -0.068 0.000 1.187 243 D HN 0.744 nan 8.370 nan 0.000 0.435 244 A N 1.215 124.058 122.820 0.038 0.000 2.386 244 A HA 0.296 4.637 4.320 0.035 0.000 0.246 244 A C -0.183 177.470 177.584 0.116 0.000 1.089 244 A CA -0.070 52.057 52.037 0.150 0.000 0.790 244 A CB 0.043 19.105 19.000 0.104 0.000 1.042 244 A HN 0.563 nan 8.150 nan 0.000 0.497 245 F N 1.278 121.234 119.950 0.010 0.000 2.438 245 F HA 0.257 4.800 4.527 0.026 0.000 0.315 245 F C -1.911 173.891 175.800 0.002 0.000 1.258 245 F CA -1.708 56.297 58.000 0.009 0.000 1.180 245 F CB 0.934 39.937 39.000 0.004 0.000 1.412 245 F HN 0.327 nan 8.300 nan 0.000 0.544 246 P HA 0.109 nan 4.420 nan 0.000 0.271 246 P C -2.438 174.902 177.300 0.067 0.000 1.216 246 P CA -0.999 62.148 63.100 0.079 0.000 0.771 246 P CB 0.430 32.158 31.700 0.046 0.000 0.864 247 P HA 0.221 nan 4.420 nan 0.000 0.274 247 P C -2.010 175.304 177.300 0.024 0.000 1.237 247 P CA -1.558 61.564 63.100 0.036 0.000 0.793 247 P CB -0.235 31.477 31.700 0.020 0.000 0.977 248 P HA -0.055 nan 4.420 nan 0.000 0.216 248 P C 0.316 177.622 177.300 0.009 0.000 1.150 248 P CA 1.529 64.638 63.100 0.013 0.000 0.837 248 P CB 0.207 31.915 31.700 0.012 0.000 0.786 249 R N 0.030 120.534 120.500 0.006 0.000 2.275 249 R HA 0.317 4.677 4.340 0.035 0.000 0.326 249 R C -1.067 175.231 176.300 -0.003 0.000 0.973 249 R CA -0.798 55.303 56.100 0.001 0.000 0.854 249 R CB 0.858 31.157 30.300 -0.001 0.000 1.156 249 R HN -0.084 nan 8.270 nan 0.000 0.487 250 V N 4.430 124.342 119.914 -0.004 0.000 2.415 250 V HA 0.025 4.166 4.120 0.035 0.000 0.267 250 V C 1.530 177.613 176.094 -0.018 0.000 1.042 250 V CA -0.030 62.264 62.300 -0.011 0.000 1.000 250 V CB 0.896 32.714 31.823 -0.009 0.000 1.015 250 V HN 0.614 nan 8.190 nan 0.000 0.478 251 V N 0.293 120.191 119.914 -0.027 0.000 3.645 251 V HA 0.479 4.620 4.120 0.035 0.000 0.275 251 V C 0.206 176.275 176.094 -0.043 0.000 1.356 251 V CA 0.464 62.747 62.300 -0.030 0.000 1.051 251 V CB 0.679 32.485 31.823 -0.028 0.000 0.828 251 V HN 0.788 nan 8.190 nan 0.000 0.441 252 D N 0.654 121.019 120.400 -0.059 0.000 2.300 252 D HA 0.214 4.875 4.640 0.035 0.000 0.218 252 D C 0.510 176.751 176.300 -0.098 0.000 1.326 252 D CA 0.679 54.630 54.000 -0.081 0.000 0.942 252 D CB 1.163 41.898 40.800 -0.108 0.000 1.495 252 D HN 0.272 nan 8.370 nan 0.000 0.545 253 T N 0.828 115.335 114.554 -0.079 0.000 3.086 253 T HA 0.177 4.548 4.350 0.035 0.000 0.250 253 T C 0.937 175.592 174.700 -0.075 0.000 1.074 253 T CA -0.369 61.686 62.100 -0.074 0.000 0.988 253 T CB -0.117 68.717 68.868 -0.056 0.000 0.988 253 T HN 0.229 nan 8.240 nan 0.000 0.530 254 L N 2.640 123.810 121.223 -0.087 0.000 2.534 254 L HA 0.509 4.870 4.340 0.035 0.000 0.271 254 L C 1.258 178.089 176.870 -0.065 0.000 1.178 254 L CA 1.469 56.270 54.840 -0.065 0.000 0.907 254 L CB -0.471 41.550 42.059 -0.063 0.000 1.164 254 L HN 0.538 nan 8.230 nan 0.000 0.482 255 G N 2.976 111.789 108.800 0.021 0.000 2.159 255 G HA2 -0.314 3.667 3.960 0.035 0.000 0.256 255 G HA3 -0.314 3.667 3.960 0.035 0.000 0.256 255 G C 0.946 175.910 174.900 0.106 0.000 0.977 255 G CA 0.536 45.714 45.100 0.130 0.000 0.652 255 G HN 1.271 nan 8.290 nan 0.000 0.531 256 A N 0.278 123.110 122.820 0.021 0.000 1.877 256 A HA 0.289 4.630 4.320 0.035 0.000 0.216 256 A C 2.886 180.506 177.584 0.059 0.000 1.186 256 A CA 2.368 54.418 52.037 0.022 0.000 0.620 256 A CB -1.131 17.859 19.000 -0.017 0.000 0.822 256 A HN 1.663 nan 8.150 nan 0.000 0.443 257 G N 0.052 108.873 108.800 0.035 0.000 2.469 257 G HA2 -0.312 3.669 3.960 0.035 0.000 0.219 257 G HA3 -0.312 3.669 3.960 0.035 0.000 0.219 257 G C 1.091 176.029 174.900 0.063 0.000 1.150 257 G CA 1.382 46.513 45.100 0.052 0.000 0.763 257 G HN 0.510 nan 8.290 nan 0.000 0.561 258 D N -0.005 120.418 120.400 0.039 0.000 2.183 258 D HA -0.037 4.624 4.640 0.035 0.000 0.203 258 D C 2.664 178.944 176.300 -0.034 0.000 0.969 258 D CA 1.273 55.263 54.000 -0.018 0.000 0.842 258 D CB -0.586 40.219 40.800 0.008 0.000 0.957 258 D HN 0.241 nan 8.370 nan 0.000 0.484 259 T N 0.760 115.349 114.554 0.059 0.000 2.777 259 T HA -0.128 4.243 4.350 0.035 0.000 0.266 259 T C 1.684 176.372 174.700 -0.020 0.000 1.040 259 T CA 0.578 62.700 62.100 0.037 0.000 1.141 259 T CB -0.423 68.506 68.868 0.102 0.000 0.868 259 T HN 0.122 nan 8.240 nan 0.000 0.444 260 F N 3.114 122.998 119.950 -0.110 0.000 2.069 260 F HA -0.169 4.368 4.527 0.016 0.000 0.298 260 F C 2.061 177.761 175.800 -0.167 0.000 1.113 260 F CA 1.308 59.242 58.000 -0.109 0.000 1.214 260 F CB -0.489 38.479 39.000 -0.054 0.000 0.978 260 F HN 0.025 nan 8.300 nan 0.000 0.474 261 N N 1.040 119.540 118.700 -0.334 0.000 2.069 261 N HA -0.202 4.559 4.740 0.035 0.000 0.191 261 N C 2.046 177.195 175.510 -0.603 0.000 1.031 261 N CA 1.767 54.333 53.050 -0.807 0.000 0.852 261 N CB -1.150 36.762 38.487 -0.960 0.000 1.018 261 N HN 0.451 nan 8.380 nan 0.000 0.423 262 A N 0.512 123.085 122.820 -0.411 0.000 1.908 262 A HA -0.124 4.216 4.320 0.035 0.000 0.218 262 A C 2.494 179.953 177.584 -0.208 0.000 1.181 262 A CA 1.978 53.830 52.037 -0.308 0.000 0.627 262 A CB -0.755 18.108 19.000 -0.228 0.000 0.818 262 A HN 0.301 nan 8.150 nan 0.000 0.445 263 S N -0.637 114.946 115.700 -0.196 0.000 2.383 263 S HA -0.089 4.401 4.470 0.035 0.000 0.227 263 S C 1.886 176.504 174.600 0.030 0.000 1.026 263 S CA 1.254 59.434 58.200 -0.033 0.000 0.981 263 S CB -0.381 62.692 63.200 -0.210 0.000 0.818 263 S HN 0.351 nan 8.310 nan 0.000 0.472 264 V N 2.164 121.946 119.914 -0.221 0.000 2.295 264 V HA -0.170 3.971 4.120 0.035 0.000 0.246 264 V C 2.078 178.096 176.094 -0.126 0.000 1.049 264 V CA 1.548 63.760 62.300 -0.147 0.000 1.024 264 V CB -0.646 31.085 31.823 -0.153 0.000 0.648 264 V HN 0.431 nan 8.190 nan 0.000 0.447 265 I N -0.775 119.648 120.570 -0.246 0.000 2.163 265 I HA -0.292 3.899 4.170 0.035 0.000 0.243 265 I C 2.340 178.134 176.117 -0.538 0.000 1.085 265 I CA 2.048 62.957 61.300 -0.652 0.000 1.347 265 I CB -0.435 37.099 38.000 -0.777 0.000 1.044 265 I HN 0.338 nan 8.210 nan 0.000 0.408 266 F N 0.920 120.651 119.950 -0.366 0.000 2.095 266 F HA -0.287 4.261 4.527 0.035 0.000 0.298 266 F C 2.786 178.477 175.800 -0.181 0.000 1.104 266 F CA 1.977 59.842 58.000 -0.225 0.000 1.232 266 F CB -0.539 38.406 39.000 -0.091 0.000 0.987 266 F HN -0.042 nan 8.300 nan 0.000 0.475 267 S N 0.159 115.748 115.700 -0.186 0.000 2.355 267 S HA -0.121 4.370 4.470 0.035 0.000 0.222 267 S C 2.188 176.634 174.600 -0.257 0.000 1.031 267 S CA 1.373 59.391 58.200 -0.302 0.000 0.993 267 S CB -0.514 62.633 63.200 -0.089 0.000 0.859 267 S HN 0.426 nan 8.310 nan 0.000 0.453 268 L N 1.544 122.672 121.223 -0.159 0.000 2.017 268 L HA -0.100 4.260 4.340 0.035 0.000 0.208 268 L C 2.839 179.717 176.870 0.012 0.000 1.073 268 L CA 1.644 56.468 54.840 -0.026 0.000 0.745 268 L CB -0.845 41.278 42.059 0.107 0.000 0.894 268 L HN 0.500 nan 8.230 nan 0.000 0.432 269 S N -0.885 114.760 115.700 -0.091 0.000 2.440 269 S HA -0.215 4.276 4.470 0.035 0.000 0.238 269 S C 1.736 176.274 174.600 -0.103 0.000 1.010 269 S CA 0.992 59.211 58.200 0.030 0.000 0.972 269 S CB -0.225 62.951 63.200 -0.040 0.000 0.774 269 S HN 0.447 nan 8.310 nan 0.000 0.501 270 Q N 0.209 119.838 119.800 -0.284 0.000 2.360 270 Q HA 0.256 4.617 4.340 0.035 0.000 0.202 270 Q C 1.408 177.302 176.000 -0.178 0.000 0.915 270 Q CA 0.624 56.240 55.803 -0.312 0.000 0.943 270 Q CB 0.419 28.817 28.738 -0.568 0.000 1.064 270 Q HN 0.835 nan 8.270 nan 0.000 0.511 271 G N 1.409 110.147 108.800 -0.103 0.000 2.176 271 G HA2 -0.207 3.773 3.960 0.035 0.000 0.232 271 G HA3 -0.207 3.773 3.960 0.035 0.000 0.232 271 G C 0.209 175.077 174.900 -0.054 0.000 0.986 271 G CA -0.336 44.733 45.100 -0.053 0.000 0.643 271 G HN 0.122 nan 8.290 nan 0.000 0.522 272 R N 1.148 121.597 120.500 -0.085 0.000 2.637 272 R HA 0.519 4.880 4.340 0.035 0.000 0.269 272 R C 1.255 177.544 176.300 -0.020 0.000 1.089 272 R CA 0.361 56.421 56.100 -0.066 0.000 1.177 272 R CB 0.483 30.720 30.300 -0.105 0.000 1.091 272 R HN 0.712 nan 8.270 nan 0.000 0.540 273 S N -0.529 115.168 115.700 -0.005 0.000 2.589 273 S HA 0.016 4.507 4.470 0.035 0.000 0.265 273 S C 1.600 176.220 174.600 0.032 0.000 1.342 273 S CA -0.794 57.417 58.200 0.018 0.000 1.005 273 S CB 0.630 63.843 63.200 0.021 0.000 0.909 273 S HN 0.319 nan 8.310 nan 0.000 0.555 274 V N 1.331 121.273 119.914 0.046 0.000 2.287 274 V HA -0.191 3.950 4.120 0.035 0.000 0.248 274 V C 2.950 179.087 176.094 0.072 0.000 1.053 274 V CA 2.360 64.696 62.300 0.061 0.000 1.027 274 V CB -1.364 30.497 31.823 0.062 0.000 0.646 274 V HN 0.967 nan 8.190 nan 0.000 0.447 275 Q N 0.761 120.601 119.800 0.065 0.000 2.045 275 Q HA -0.267 4.094 4.340 0.035 0.000 0.206 275 Q C 2.086 178.139 176.000 0.089 0.000 0.991 275 Q CA 2.445 58.294 55.803 0.076 0.000 0.851 275 Q CB -0.402 28.374 28.738 0.063 0.000 0.911 275 Q HN 0.721 nan 8.270 nan 0.000 0.418 276 E N -0.639 119.603 120.200 0.070 0.000 2.077 276 E HA -0.163 4.207 4.350 0.035 0.000 0.193 276 E C 1.875 178.534 176.600 0.099 0.000 0.989 276 E CA 0.996 57.441 56.400 0.074 0.000 0.800 276 E CB -0.263 29.453 29.700 0.027 0.000 0.746 276 E HN 0.506 nan 8.360 nan 0.000 0.452 277 A N 1.090 123.955 122.820 0.075 0.000 1.898 277 A HA -0.146 4.195 4.320 0.035 0.000 0.216 277 A C 2.168 179.820 177.584 0.112 0.000 1.181 277 A CA 0.848 52.936 52.037 0.085 0.000 0.620 277 A CB -0.619 18.404 19.000 0.039 0.000 0.819 277 A HN 0.168 nan 8.150 nan 0.000 0.442 278 L N -1.311 119.992 121.223 0.134 0.000 2.013 278 L HA -0.259 4.102 4.340 0.035 0.000 0.212 278 L C 2.883 179.906 176.870 0.255 0.000 1.073 278 L CA 2.056 57.025 54.840 0.215 0.000 0.753 278 L CB -0.327 41.853 42.059 0.201 0.000 0.890 278 L HN 0.359 nan 8.230 nan 0.000 0.432 279 R N -0.780 119.851 120.500 0.219 0.000 2.075 279 R HA -0.201 4.160 4.340 0.035 0.000 0.232 279 R C 2.087 178.488 176.300 0.169 0.000 1.126 279 R CA 1.552 57.810 56.100 0.263 0.000 0.963 279 R CB -0.615 29.837 30.300 0.253 0.000 0.858 279 R HN 0.230 nan 8.270 nan 0.000 0.435 280 F N 0.131 120.078 119.950 -0.004 0.000 2.186 280 F HA 0.038 4.581 4.527 0.026 0.000 0.299 280 F C 1.987 177.724 175.800 -0.105 0.000 1.090 280 F CA 1.691 59.640 58.000 -0.085 0.000 1.307 280 F CB -0.816 38.161 39.000 -0.038 0.000 1.019 280 F HN 0.112 nan 8.300 nan 0.000 0.489 281 G N -0.472 108.303 108.800 -0.042 0.000 2.446 281 G HA2 -0.311 3.670 3.960 0.035 0.000 0.217 281 G HA3 -0.311 3.670 3.960 0.035 0.000 0.217 281 G C 1.799 176.775 174.900 0.127 0.000 1.168 281 G CA 1.227 46.238 45.100 -0.149 0.000 0.771 281 G HN 0.494 nan 8.290 nan 0.000 0.551 282 C N -0.095 119.347 119.300 0.237 0.000 2.440 282 C HA 0.003 4.484 4.460 0.035 0.000 0.278 282 C C 2.766 177.620 174.990 -0.227 0.000 1.295 282 C CA 1.032 60.158 59.018 0.181 0.000 1.738 282 C CB -0.785 27.169 27.740 0.357 0.000 1.987 282 C HN 0.642 nan 8.230 nan 0.000 0.492 283 Q N 0.691 120.001 119.800 -0.817 0.000 2.050 283 Q HA -0.174 4.187 4.340 0.035 0.000 0.202 283 Q C 2.105 177.708 176.000 -0.661 0.000 0.980 283 Q CA 2.086 57.041 55.803 -1.413 0.000 0.840 283 Q CB 0.016 27.977 28.738 -1.295 0.000 0.898 283 Q HN 0.543 nan 8.270 nan 0.000 0.424 284 V N 0.773 120.333 119.914 -0.591 0.000 2.407 284 V HA -0.145 3.995 4.120 0.035 0.000 0.245 284 V C 2.375 178.341 176.094 -0.213 0.000 1.041 284 V CA 1.484 63.523 62.300 -0.436 0.000 1.040 284 V CB -0.935 30.543 31.823 -0.575 0.000 0.671 284 V HN 0.478 nan 8.190 nan 0.000 0.455 285 A N 0.887 123.631 122.820 -0.127 0.000 1.898 285 A HA -0.055 4.285 4.320 0.035 0.000 0.216 285 A C 2.413 179.981 177.584 -0.026 0.000 1.181 285 A CA 1.907 53.932 52.037 -0.019 0.000 0.620 285 A CB -1.229 17.826 19.000 0.092 0.000 0.819 285 A HN 0.503 nan 8.150 nan 0.000 0.442 286 G N -0.055 108.735 108.800 -0.017 0.000 2.421 286 G HA2 -0.303 3.678 3.960 0.035 0.000 0.216 286 G HA3 -0.303 3.678 3.960 0.035 0.000 0.216 286 G C 1.626 176.526 174.900 -0.001 0.000 1.171 286 G CA 1.420 46.541 45.100 0.034 0.000 0.775 286 G HN 0.608 nan 8.290 nan 0.000 0.543 287 K N 0.620 120.991 120.400 -0.048 0.000 2.063 287 K HA -0.128 4.212 4.320 0.035 0.000 0.208 287 K C 2.381 178.948 176.600 -0.056 0.000 1.048 287 K CA 1.691 57.948 56.287 -0.050 0.000 0.928 287 K CB -0.155 32.293 32.500 -0.088 0.000 0.713 287 K HN 0.165 nan 8.250 nan 0.000 0.442 288 K N 0.580 120.938 120.400 -0.071 0.000 2.147 288 K HA -0.124 4.216 4.320 0.035 0.000 0.205 288 K C 1.694 178.230 176.600 -0.106 0.000 1.049 288 K CA 1.594 57.824 56.287 -0.094 0.000 0.936 288 K CB -0.512 31.934 32.500 -0.090 0.000 0.722 288 K HN 0.345 nan 8.250 nan 0.000 0.446 289 C N 0.113 119.372 119.300 -0.070 0.000 2.437 289 C HA 0.003 4.483 4.460 0.035 0.000 0.283 289 C C 2.277 177.236 174.990 -0.051 0.000 1.424 289 C CA 0.856 59.838 59.018 -0.060 0.000 1.782 289 C CB -1.163 26.558 27.740 -0.030 0.000 1.833 289 C HN 0.609 nan 8.230 nan 0.000 0.532 290 G N -0.827 107.947 108.800 -0.043 0.000 3.042 290 G HA2 0.384 4.365 3.960 0.035 0.000 0.212 290 G HA3 0.384 4.365 3.960 0.035 0.000 0.212 290 G C 0.258 175.131 174.900 -0.044 0.000 1.166 290 G CA 0.183 45.264 45.100 -0.032 0.000 0.767 290 G HN 0.447 nan 8.290 nan 0.000 0.546 291 L N -0.120 121.061 121.223 -0.070 0.000 2.388 291 L HA 0.408 4.769 4.340 0.035 0.000 0.264 291 L C -0.770 176.033 176.870 -0.111 0.000 0.998 291 L CA -1.201 53.592 54.840 -0.078 0.000 0.817 291 L CB 2.270 44.281 42.059 -0.080 0.000 1.338 291 L HN -0.144 nan 8.230 nan 0.000 0.414 292 Q N 1.888 121.634 119.800 -0.091 0.000 2.293 292 Q HA 0.442 4.803 4.340 0.035 0.000 0.263 292 Q C 0.584 176.498 176.000 -0.144 0.000 1.002 292 Q CA 0.669 56.409 55.803 -0.105 0.000 0.910 292 Q CB 1.219 29.922 28.738 -0.058 0.000 1.185 292 Q HN 0.844 nan 8.270 nan 0.000 0.401 293 G N 1.943 110.588 108.800 -0.258 0.000 2.553 293 G HA2 -0.303 3.678 3.960 0.035 0.000 0.242 293 G HA3 -0.303 3.678 3.960 0.035 0.000 0.242 293 G C -0.120 174.463 174.900 -0.528 0.000 1.277 293 G CA -0.028 44.856 45.100 -0.359 0.000 0.910 293 G HN 0.521 nan 8.290 nan 0.000 0.576 294 F N 0.741 120.670 119.950 -0.034 0.000 2.680 294 F HA 0.281 4.827 4.527 0.032 0.000 0.290 294 F C 1.183 176.955 175.800 -0.048 0.000 1.114 294 F CA 0.194 58.165 58.000 -0.049 0.000 1.333 294 F CB 0.220 39.184 39.000 -0.060 0.000 1.091 294 F HN 0.217 nan 8.300 nan 0.000 0.606 295 D N 1.002 121.474 120.400 0.120 0.000 2.531 295 D HA 0.280 4.941 4.640 0.035 0.000 0.239 295 D C 1.395 177.708 176.300 0.022 0.000 1.144 295 D CA 1.684 55.717 54.000 0.056 0.000 0.869 295 D CB 0.608 41.430 40.800 0.037 0.000 1.160 295 D HN 0.489 nan 8.370 nan 0.000 0.484 296 G N 2.089 110.898 108.800 0.014 0.000 2.157 296 G HA2 -0.292 3.688 3.960 0.035 0.000 0.239 296 G HA3 -0.292 3.688 3.960 0.035 0.000 0.239 296 G C 0.985 175.879 174.900 -0.010 0.000 0.982 296 G CA 0.233 45.333 45.100 -0.001 0.000 0.650 296 G HN 0.672 nan 8.290 nan 0.000 0.527 297 I N -0.898 119.667 120.570 -0.009 0.000 3.444 297 I HA 0.430 4.621 4.170 0.035 0.000 0.287 297 I C 0.858 176.953 176.117 -0.038 0.000 1.302 297 I CA 0.584 61.865 61.300 -0.031 0.000 1.368 297 I CB -0.344 37.638 38.000 -0.029 0.000 1.048 297 I HN 0.404 nan 8.210 nan 0.000 0.487 298 V N 0.000 119.902 119.914 -0.020 0.000 2.409 298 V HA 0.000 4.141 4.120 0.035 0.000 0.244 298 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 298 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556