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 1um9_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALMTMVQALN RALDEEMAKD PRVVVLGEDV GKRGGVFLVT EGLLQKYGPD DATA SEQUENCE RVMDTPLSEA AIVGAALGMA AHGLRPVAEI QFADYIFPGF DQLVSQVAKL DATA SEQUENCE RYRSGGQFTA PLVVRMPSGG GVRGGHHHSQ SPEAHFVHTA GLKVVAVSTP DATA SEQUENCE YDAKGLLKAA IRDEDPVVFL EPKRLYRSVK EEVPEEDYTL PIGKAALRRE DATA SEQUENCE GKDLTLICYG TVMPEVLQAA AELAKAGVSA EVLDLRTLMP WDYEAVMNSV DATA SEQUENCE AKTGRVVLVS DAPRHASFVS EVAATIAEDL LDMLLAPPIR VTGFDTPYPY DATA SEQUENCE AQDKLYLPTV TRILNAAKRA LDY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.617 177.584 0.055 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 L N 1.135 122.385 121.223 0.046 0.000 2.349 3 L HA 0.712 5.052 4.340 0.000 0.000 0.275 3 L C 0.409 177.315 176.870 0.059 0.000 1.115 3 L CA 0.912 55.782 54.840 0.050 0.000 0.820 3 L CB 0.435 42.517 42.059 0.038 0.000 1.135 3 L HN 0.837 nan 8.230 nan 0.000 0.445 4 M N 0.090 119.733 119.600 0.072 0.000 2.603 4 M HA 0.594 5.074 4.480 0.000 0.000 0.275 4 M C -0.280 176.071 176.300 0.085 0.000 1.226 4 M CA -0.842 54.503 55.300 0.074 0.000 0.870 4 M CB 1.910 34.557 32.600 0.078 0.000 1.716 4 M HN 0.450 nan 8.290 nan 0.000 0.482 5 T N -1.420 113.183 114.554 0.083 0.000 2.754 5 T HA 0.295 4.645 4.350 0.000 0.000 0.286 5 T C 0.888 175.658 174.700 0.116 0.000 0.997 5 T CA -0.467 61.691 62.100 0.097 0.000 0.982 5 T CB 1.031 69.956 68.868 0.096 0.000 1.027 5 T HN 0.925 nan 8.240 nan 0.000 0.529 6 M N 0.415 120.100 119.600 0.143 0.000 2.117 6 M HA -0.092 4.388 4.480 0.000 0.000 0.262 6 M C 1.975 178.384 176.300 0.183 0.000 1.065 6 M CA 1.637 57.040 55.300 0.172 0.000 1.114 6 M CB -0.544 32.170 32.600 0.190 0.000 1.361 6 M HN 0.590 nan 8.290 nan 0.000 0.408 7 V N 1.007 121.026 119.914 0.175 0.000 2.282 7 V HA -0.346 3.774 4.120 0.000 0.000 0.249 7 V C 2.249 178.371 176.094 0.048 0.000 1.057 7 V CA 2.276 64.614 62.300 0.063 0.000 1.032 7 V CB -1.004 30.804 31.823 -0.024 0.000 0.645 7 V HN 0.600 nan 8.190 nan 0.000 0.447 8 Q N -0.369 119.466 119.800 0.058 0.000 2.084 8 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 8 Q C 2.416 178.449 176.000 0.055 0.000 0.978 8 Q CA 1.739 57.572 55.803 0.049 0.000 0.844 8 Q CB -0.430 28.341 28.738 0.055 0.000 0.898 8 Q HN 0.688 nan 8.270 nan 0.000 0.426 9 A N 0.944 123.811 122.820 0.077 0.000 1.902 9 A HA -0.148 4.172 4.320 0.000 0.000 0.217 9 A C 2.092 179.701 177.584 0.041 0.000 1.181 9 A CA 1.056 53.139 52.037 0.076 0.000 0.623 9 A CB -0.665 18.402 19.000 0.112 0.000 0.818 9 A HN 0.270 nan 8.150 nan 0.000 0.443 10 L N -0.065 121.194 121.223 0.059 0.000 2.017 10 L HA -0.216 4.124 4.340 0.000 0.000 0.208 10 L C 2.658 179.517 176.870 -0.019 0.000 1.073 10 L CA 1.585 56.442 54.840 0.027 0.000 0.745 10 L CB -0.635 41.475 42.059 0.087 0.000 0.894 10 L HN 0.571 nan 8.230 nan 0.000 0.432 11 N N 0.403 119.102 118.700 -0.001 0.000 2.120 11 N HA -0.217 4.524 4.740 0.000 0.000 0.188 11 N C 2.032 177.538 175.510 -0.007 0.000 1.024 11 N CA 1.361 54.407 53.050 -0.008 0.000 0.852 11 N CB 0.121 38.610 38.487 0.003 0.000 1.003 11 N HN 0.123 nan 8.380 nan 0.000 0.424 12 R N 0.971 121.470 120.500 -0.001 0.000 2.073 12 R HA 0.067 4.407 4.340 0.000 0.000 0.234 12 R C 2.296 178.572 176.300 -0.040 0.000 1.134 12 R CA 1.478 57.576 56.100 -0.003 0.000 0.952 12 R CB -1.094 29.214 30.300 0.013 0.000 0.850 12 R HN 0.325 nan 8.270 nan 0.000 0.433 13 A N 0.553 123.328 122.820 -0.075 0.000 1.883 13 A HA -0.175 4.145 4.320 0.000 0.000 0.217 13 A C 2.213 179.720 177.584 -0.127 0.000 1.186 13 A CA 1.578 53.537 52.037 -0.131 0.000 0.624 13 A CB -0.787 18.114 19.000 -0.166 0.000 0.822 13 A HN 0.250 nan 8.150 nan 0.000 0.444 14 L N -0.685 120.468 121.223 -0.117 0.000 1.989 14 L HA -0.220 4.120 4.340 0.000 0.000 0.211 14 L C 2.565 179.370 176.870 -0.109 0.000 1.071 14 L CA 1.774 56.537 54.840 -0.128 0.000 0.749 14 L CB -0.694 41.300 42.059 -0.108 0.000 0.890 14 L HN 0.430 nan 8.230 nan 0.000 0.431 15 D N 0.231 120.612 120.400 -0.031 0.000 2.116 15 D HA -0.231 4.410 4.640 0.000 0.000 0.193 15 D C 2.034 178.354 176.300 0.034 0.000 0.998 15 D CA 1.613 55.652 54.000 0.065 0.000 0.836 15 D CB 0.081 40.946 40.800 0.109 0.000 0.951 15 D HN 0.353 nan 8.370 nan 0.000 0.449 16 E N -0.196 119.998 120.200 -0.010 0.000 2.077 16 E HA -0.164 4.186 4.350 0.000 0.000 0.193 16 E C 2.118 178.684 176.600 -0.057 0.000 0.989 16 E CA 0.872 57.259 56.400 -0.022 0.000 0.800 16 E CB 0.074 29.744 29.700 -0.049 0.000 0.746 16 E HN 0.286 nan 8.360 nan 0.000 0.452 17 E N 0.113 120.251 120.200 -0.103 0.000 2.150 17 E HA -0.119 4.232 4.350 0.000 0.000 0.193 17 E C 2.002 178.512 176.600 -0.150 0.000 0.985 17 E CA 0.873 57.200 56.400 -0.122 0.000 0.814 17 E CB -0.091 29.523 29.700 -0.143 0.000 0.752 17 E HN 0.377 nan 8.360 nan 0.000 0.466 18 M N 0.092 119.554 119.600 -0.230 0.000 2.156 18 M HA -0.050 4.430 4.480 0.000 0.000 0.264 18 M C 2.337 178.482 176.300 -0.259 0.000 1.067 18 M CA 1.343 56.404 55.300 -0.398 0.000 1.131 18 M CB -0.216 31.864 32.600 -0.866 0.000 1.368 18 M HN 0.040 nan 8.290 nan 0.000 0.416 19 A N 0.386 123.173 122.820 -0.056 0.000 1.972 19 A HA -0.198 4.122 4.320 0.000 0.000 0.219 19 A C 2.100 179.708 177.584 0.041 0.000 1.169 19 A CA 1.921 54.037 52.037 0.132 0.000 0.635 19 A CB -0.532 18.571 19.000 0.172 0.000 0.810 19 A HN 0.458 nan 8.150 nan 0.000 0.446 20 K N -1.083 119.310 120.400 -0.012 0.000 2.243 20 K HA -0.062 4.258 4.320 0.000 0.000 0.201 20 K C -0.549 176.033 176.600 -0.030 0.000 1.051 20 K CA 1.040 57.316 56.287 -0.018 0.000 0.970 20 K CB 0.218 32.700 32.500 -0.031 0.000 0.755 20 K HN 0.324 nan 8.250 nan 0.000 0.465 21 D N -0.728 119.640 120.400 -0.054 0.000 2.736 21 D HA 0.206 4.846 4.640 0.000 0.000 0.243 21 D C -2.344 173.915 176.300 -0.069 0.000 1.304 21 D CA -2.350 51.617 54.000 -0.055 0.000 0.934 21 D CB 2.087 42.849 40.800 -0.063 0.000 1.382 21 D HN -0.211 nan 8.370 nan 0.000 0.571 22 P HA -0.049 nan 4.420 nan 0.000 0.218 22 P C 1.072 178.343 177.300 -0.050 0.000 1.148 22 P CA 0.928 64.007 63.100 -0.035 0.000 0.822 22 P CB 0.324 32.020 31.700 -0.008 0.000 0.784 23 R N -0.803 119.670 120.500 -0.046 0.000 2.193 23 R HA -0.002 4.338 4.340 0.000 0.000 0.229 23 R C 0.347 176.609 176.300 -0.063 0.000 1.110 23 R CA 0.385 56.461 56.100 -0.041 0.000 0.988 23 R CB -0.811 29.469 30.300 -0.034 0.000 0.871 23 R HN 0.096 nan 8.270 nan 0.000 0.458 24 V N 3.086 122.943 119.914 -0.095 0.000 2.479 24 V HA 0.068 4.188 4.120 0.000 0.000 0.281 24 V C 0.300 176.309 176.094 -0.141 0.000 1.031 24 V CA -0.099 62.128 62.300 -0.123 0.000 1.038 24 V CB 0.837 32.565 31.823 -0.158 0.000 0.981 24 V HN 0.036 nan 8.190 nan 0.000 0.478 25 V N 3.754 123.601 119.914 -0.111 0.000 2.962 25 V HA 0.803 4.924 4.120 0.000 0.000 0.313 25 V C -0.610 175.427 176.094 -0.094 0.000 1.099 25 V CA -0.795 61.444 62.300 -0.100 0.000 0.971 25 V CB 2.103 33.889 31.823 -0.061 0.000 1.028 25 V HN 0.375 nan 8.190 nan 0.000 0.430 26 V N 4.556 124.420 119.914 -0.084 0.000 2.513 26 V HA 0.731 4.852 4.120 0.000 0.000 0.299 26 V C -0.210 175.857 176.094 -0.046 0.000 1.035 26 V CA -0.373 61.885 62.300 -0.070 0.000 0.889 26 V CB 1.374 33.155 31.823 -0.069 0.000 0.988 26 V HN 1.068 nan 8.190 nan 0.000 0.440 27 L N 2.757 123.955 121.223 -0.041 0.000 2.472 27 L HA 1.140 5.480 4.340 0.000 0.000 0.260 27 L C -0.346 176.511 176.870 -0.022 0.000 0.963 27 L CA -0.297 54.526 54.840 -0.028 0.000 0.829 27 L CB 2.282 44.325 42.059 -0.026 0.000 1.348 27 L HN 0.856 nan 8.230 nan 0.000 0.408 28 G N 0.958 109.749 108.800 -0.014 0.000 2.320 28 G HA2 0.174 4.134 3.960 0.000 0.000 0.297 28 G HA3 0.174 4.134 3.960 0.000 0.000 0.297 28 G C -1.833 173.065 174.900 -0.003 0.000 1.344 28 G CA -0.955 44.141 45.100 -0.007 0.000 0.851 28 G HN 0.769 nan 8.290 nan 0.000 0.567 29 E N 1.164 121.367 120.200 0.006 0.000 2.265 29 E HA 0.300 4.651 4.350 0.000 0.000 0.272 29 E C -0.411 176.186 176.600 -0.005 0.000 1.067 29 E CA 0.091 56.496 56.400 0.008 0.000 0.900 29 E CB 0.460 30.177 29.700 0.028 0.000 1.017 29 E HN 0.447 nan 8.360 nan 0.000 0.431 30 D N 1.832 122.228 120.400 -0.007 0.000 2.837 30 D HA -0.168 4.472 4.640 0.000 0.000 0.230 30 D C 0.956 177.242 176.300 -0.023 0.000 1.152 30 D CA 0.960 54.951 54.000 -0.016 0.000 0.736 30 D CB -1.157 39.631 40.800 -0.021 0.000 1.084 30 D HN 0.403 nan 8.370 nan 0.000 0.429 31 V N -3.260 116.643 119.914 -0.019 0.000 3.129 31 V HA 0.210 4.330 4.120 0.000 0.000 0.259 31 V C 1.928 178.013 176.094 -0.014 0.000 1.116 31 V CA 1.632 63.919 62.300 -0.021 0.000 1.127 31 V CB 0.279 32.090 31.823 -0.021 0.000 0.742 31 V HN 0.220 nan 8.190 nan 0.000 0.474 32 G N -0.102 108.692 108.800 -0.010 0.000 2.672 32 G HA2 0.063 4.023 3.960 0.000 0.000 0.200 32 G HA3 0.063 4.023 3.960 0.000 0.000 0.200 32 G C 1.322 176.219 174.900 -0.006 0.000 1.819 32 G CA 0.433 45.531 45.100 -0.003 0.000 0.902 32 G HN 0.174 nan 8.290 nan 0.000 0.512 33 K N 0.405 120.801 120.400 -0.007 0.000 2.049 33 K HA -0.159 4.161 4.320 0.000 0.000 0.219 33 K C 2.607 179.199 176.600 -0.014 0.000 1.056 33 K CA 1.580 57.861 56.287 -0.009 0.000 0.946 33 K CB -0.412 32.083 32.500 -0.009 0.000 0.723 33 K HN 0.239 nan 8.250 nan 0.000 0.453 34 R N -1.482 119.007 120.500 -0.019 0.000 2.096 34 R HA -0.105 4.235 4.340 0.000 0.000 0.235 34 R C 1.402 177.682 176.300 -0.033 0.000 1.127 34 R CA 1.086 57.169 56.100 -0.028 0.000 0.968 34 R CB -0.186 30.093 30.300 -0.036 0.000 0.861 34 R HN 0.566 nan 8.270 nan 0.000 0.440 35 G N 0.056 108.839 108.800 -0.028 0.000 2.132 35 G HA2 -0.167 3.793 3.960 0.000 0.000 0.228 35 G HA3 -0.167 3.793 3.960 0.000 0.000 0.228 35 G C 0.332 175.207 174.900 -0.042 0.000 1.000 35 G CA 0.234 45.317 45.100 -0.028 0.000 0.693 35 G HN 0.775 nan 8.290 nan 0.000 0.515 36 G N -2.559 106.211 108.800 -0.050 0.000 2.705 36 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 36 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 36 G C 1.016 175.846 174.900 -0.118 0.000 1.285 36 G CA 0.644 45.705 45.100 -0.066 0.000 0.800 36 G HN 1.797 nan 8.290 nan 0.000 0.611 37 V N -1.625 118.179 119.914 -0.183 0.000 2.867 37 V HA 0.168 4.288 4.120 0.000 0.000 0.260 37 V C 1.893 177.631 176.094 -0.593 0.000 1.099 37 V CA 2.320 64.397 62.300 -0.371 0.000 1.122 37 V CB -0.650 30.881 31.823 -0.487 0.000 0.708 37 V HN 0.839 nan 8.190 nan 0.000 0.490 38 F N -0.356 119.477 119.950 -0.196 0.000 2.688 38 F HA 0.617 5.144 4.527 0.000 0.000 0.310 38 F C 1.058 176.681 175.800 -0.294 0.000 1.098 38 F CA -0.628 57.193 58.000 -0.297 0.000 1.228 38 F CB 0.319 38.970 39.000 -0.582 0.000 1.042 38 F HN -0.089 nan 8.300 nan 0.000 0.557 39 L N -1.404 119.770 121.223 -0.081 0.000 4.496 39 L HA -0.325 4.015 4.340 0.000 0.000 0.419 39 L C 1.220 178.048 176.870 -0.070 0.000 1.139 39 L CA -0.186 54.613 54.840 -0.068 0.000 0.975 39 L CB -2.127 39.900 42.059 -0.053 0.000 2.099 39 L HN 0.009 nan 8.230 nan 0.000 0.818 40 V N -0.300 119.558 119.914 -0.094 0.000 2.490 40 V HA -0.226 3.894 4.120 0.000 0.000 0.250 40 V C 2.166 178.235 176.094 -0.041 0.000 1.061 40 V CA 2.728 64.981 62.300 -0.078 0.000 1.064 40 V CB -0.460 31.317 31.823 -0.076 0.000 0.670 40 V HN 0.769 nan 8.190 nan 0.000 0.461 41 T N -2.445 112.088 114.554 -0.035 0.000 3.145 41 T HA 0.153 4.503 4.350 0.000 0.000 0.255 41 T C 0.551 175.247 174.700 -0.007 0.000 1.039 41 T CA -0.232 61.856 62.100 -0.020 0.000 0.928 41 T CB -0.213 68.642 68.868 -0.023 0.000 1.029 41 T HN 0.582 nan 8.240 nan 0.000 0.554 42 E N 1.032 121.223 120.200 -0.014 0.000 2.529 42 E HA 0.277 4.627 4.350 0.000 0.000 0.259 42 E C 1.450 178.054 176.600 0.005 0.000 0.966 42 E CA 0.992 57.386 56.400 -0.009 0.000 0.937 42 E CB -0.442 29.249 29.700 -0.016 0.000 0.923 42 E HN 0.484 nan 8.360 nan 0.000 0.468 43 G N 3.874 112.677 108.800 0.005 0.000 2.245 43 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 43 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 43 G C 0.821 175.739 174.900 0.029 0.000 0.985 43 G CA 0.515 45.620 45.100 0.007 0.000 0.625 43 G HN 0.549 nan 8.290 nan 0.000 0.536 44 L N -0.416 120.846 121.223 0.065 0.000 2.093 44 L HA 0.073 4.413 4.340 0.000 0.000 0.208 44 L C 2.762 179.726 176.870 0.157 0.000 1.085 44 L CA 1.473 56.409 54.840 0.161 0.000 0.755 44 L CB -0.456 41.681 42.059 0.130 0.000 0.904 44 L HN 0.372 nan 8.230 nan 0.000 0.435 45 L N 0.131 121.399 121.223 0.075 0.000 1.994 45 L HA -0.258 4.082 4.340 0.000 0.000 0.208 45 L C 2.600 179.489 176.870 0.031 0.000 1.071 45 L CA 1.875 56.748 54.840 0.056 0.000 0.745 45 L CB -0.802 41.272 42.059 0.025 0.000 0.892 45 L HN 0.279 nan 8.230 nan 0.000 0.431 46 Q N -0.495 119.307 119.800 0.003 0.000 2.152 46 Q HA -0.311 4.029 4.340 0.000 0.000 0.206 46 Q C 2.287 178.247 176.000 -0.066 0.000 0.985 46 Q CA 2.412 58.200 55.803 -0.025 0.000 0.863 46 Q CB -0.144 28.577 28.738 -0.028 0.000 0.904 46 Q HN 0.637 nan 8.270 nan 0.000 0.422 47 K N -1.269 119.067 120.400 -0.107 0.000 2.166 47 K HA -0.087 4.233 4.320 0.000 0.000 0.201 47 K C 0.988 177.346 176.600 -0.404 0.000 1.052 47 K CA 0.864 56.973 56.287 -0.296 0.000 0.969 47 K CB 0.149 32.378 32.500 -0.452 0.000 0.761 47 K HN 0.228 nan 8.250 nan 0.000 0.459 48 Y N -0.048 120.242 120.300 -0.017 0.000 2.442 48 Y HA 0.308 4.858 4.550 0.000 0.000 0.250 48 Y C 0.681 176.572 175.900 -0.015 0.000 1.113 48 Y CA 0.310 58.400 58.100 -0.017 0.000 1.273 48 Y CB 1.236 39.684 38.460 -0.020 0.000 1.138 48 Y HN 0.269 nan 8.280 nan 0.000 0.522 49 G N 1.135 109.994 108.800 0.098 0.000 2.730 49 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 49 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 49 G C -2.059 172.872 174.900 0.052 0.000 1.343 49 G CA -0.503 44.631 45.100 0.057 0.000 0.826 49 G HN 0.007 nan 8.290 nan 0.000 0.582 50 P HA 0.050 nan 4.420 nan 0.000 0.234 50 P C 0.551 177.859 177.300 0.014 0.000 1.167 50 P CA 1.327 64.438 63.100 0.018 0.000 0.763 50 P CB 0.201 31.906 31.700 0.009 0.000 0.835 51 D N -0.946 119.467 120.400 0.021 0.000 2.350 51 D HA 0.041 4.681 4.640 0.000 0.000 0.213 51 D C 1.826 178.132 176.300 0.011 0.000 1.031 51 D CA 0.402 54.410 54.000 0.013 0.000 0.861 51 D CB 0.216 41.026 40.800 0.017 0.000 0.926 51 D HN 0.019 nan 8.370 nan 0.000 0.520 52 R N -0.705 119.807 120.500 0.020 0.000 2.412 52 R HA 0.263 4.603 4.340 0.000 0.000 0.212 52 R C -0.264 176.025 176.300 -0.018 0.000 0.878 52 R CA 0.241 56.338 56.100 -0.004 0.000 1.022 52 R CB 1.359 31.671 30.300 0.020 0.000 1.265 52 R HN -0.073 nan 8.270 nan 0.000 0.620 53 V N 3.849 123.769 119.914 0.010 0.000 2.380 53 V HA 0.410 4.530 4.120 0.000 0.000 0.286 53 V C -0.257 175.838 176.094 0.002 0.000 1.015 53 V CA -0.636 61.666 62.300 0.003 0.000 0.834 53 V CB 1.437 33.277 31.823 0.028 0.000 1.009 53 V HN 0.129 nan 8.190 nan 0.000 0.428 54 M N 1.587 121.181 119.600 -0.009 0.000 2.321 54 M HA 0.724 5.205 4.480 0.000 0.000 0.315 54 M C -1.159 175.135 176.300 -0.009 0.000 1.052 54 M CA -0.567 54.728 55.300 -0.007 0.000 0.936 54 M CB 1.996 34.590 32.600 -0.010 0.000 1.639 54 M HN 0.262 nan 8.290 nan 0.000 0.433 55 D N 3.536 123.932 120.400 -0.006 0.000 2.382 55 D HA 0.349 4.989 4.640 0.000 0.000 0.245 55 D C 0.088 176.385 176.300 -0.006 0.000 1.120 55 D CA 0.622 54.618 54.000 -0.006 0.000 0.890 55 D CB 1.721 42.518 40.800 -0.005 0.000 1.201 55 D HN 0.826 nan 8.370 nan 0.000 0.433 56 T N -1.149 113.403 114.554 -0.004 0.000 2.910 56 T HA 0.687 5.037 4.350 0.000 0.000 0.287 56 T C -2.607 172.092 174.700 -0.001 0.000 1.050 56 T CA -1.857 60.241 62.100 -0.004 0.000 1.011 56 T CB 1.433 70.299 68.868 -0.003 0.000 1.195 56 T HN -0.051 nan 8.240 nan 0.000 0.540 57 P HA 0.335 nan 4.420 nan 0.000 0.273 57 P C -0.508 176.794 177.300 0.003 0.000 1.250 57 P CA -0.633 62.467 63.100 -0.001 0.000 0.793 57 P CB 0.197 31.896 31.700 -0.002 0.000 1.011 58 L N 0.515 121.738 121.223 0.001 0.000 2.672 58 L HA 0.217 4.557 4.340 0.000 0.000 0.238 58 L C 0.574 177.442 176.870 -0.003 0.000 1.392 58 L CA 0.797 55.638 54.840 0.001 0.000 1.238 58 L CB -1.365 40.690 42.059 -0.007 0.000 1.548 58 L HN 0.164 nan 8.230 nan 0.000 0.423 59 S N -0.806 114.898 115.700 0.007 0.000 2.707 59 S HA 0.372 4.842 4.470 0.000 0.000 0.312 59 S C 0.946 175.563 174.600 0.028 0.000 1.116 59 S CA -0.596 57.611 58.200 0.013 0.000 1.078 59 S CB 0.931 64.137 63.200 0.010 0.000 0.997 59 S HN 0.453 nan 8.310 nan 0.000 0.477 60 E N 3.388 123.615 120.200 0.045 0.000 2.150 60 E HA 0.059 4.409 4.350 0.000 0.000 0.193 60 E C 2.117 178.750 176.600 0.055 0.000 0.985 60 E CA 1.394 57.832 56.400 0.064 0.000 0.814 60 E CB -0.159 29.604 29.700 0.104 0.000 0.752 60 E HN 0.741 nan 8.360 nan 0.000 0.466 61 A N 1.079 123.932 122.820 0.055 0.000 1.902 61 A HA -0.081 4.240 4.320 0.000 0.000 0.217 61 A C 2.368 179.966 177.584 0.024 0.000 1.181 61 A CA 1.773 53.838 52.037 0.047 0.000 0.623 61 A CB -0.833 18.196 19.000 0.049 0.000 0.818 61 A HN 0.295 nan 8.150 nan 0.000 0.443 62 A N -0.111 122.720 122.820 0.018 0.000 1.902 62 A HA -0.054 4.266 4.320 0.000 0.000 0.217 62 A C 2.130 179.715 177.584 0.001 0.000 1.181 62 A CA 1.488 53.529 52.037 0.006 0.000 0.623 62 A CB -0.585 18.417 19.000 0.003 0.000 0.818 62 A HN 0.498 nan 8.150 nan 0.000 0.443 63 I N -0.563 120.011 120.570 0.007 0.000 2.113 63 I HA -0.218 3.953 4.170 0.000 0.000 0.238 63 I C 2.397 178.510 176.117 -0.007 0.000 1.070 63 I CA 1.370 62.670 61.300 0.001 0.000 1.332 63 I CB -0.482 37.524 38.000 0.009 0.000 1.044 63 I HN 0.153 nan 8.210 nan 0.000 0.402 64 V N 1.089 121.001 119.914 -0.003 0.000 2.295 64 V HA -0.234 3.887 4.120 0.000 0.000 0.246 64 V C 2.563 178.644 176.094 -0.021 0.000 1.049 64 V CA 2.279 64.569 62.300 -0.017 0.000 1.024 64 V CB -1.517 30.298 31.823 -0.013 0.000 0.648 64 V HN 0.608 nan 8.190 nan 0.000 0.447 65 G N -0.575 108.217 108.800 -0.013 0.000 2.418 65 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 65 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 65 G C 1.752 176.638 174.900 -0.023 0.000 1.158 65 G CA 1.006 46.095 45.100 -0.018 0.000 0.771 65 G HN 0.614 nan 8.290 nan 0.000 0.545 66 A N 1.110 123.918 122.820 -0.020 0.000 1.930 66 A HA 0.330 4.650 4.320 0.000 0.000 0.217 66 A C 2.792 180.362 177.584 -0.023 0.000 1.175 66 A CA 2.048 54.071 52.037 -0.024 0.000 0.627 66 A CB -0.695 18.292 19.000 -0.022 0.000 0.815 66 A HN 0.746 nan 8.150 nan 0.000 0.443 67 A N -0.222 122.584 122.820 -0.023 0.000 1.933 67 A HA -0.076 4.244 4.320 0.000 0.000 0.218 67 A C 2.138 179.709 177.584 -0.021 0.000 1.175 67 A CA 1.554 53.576 52.037 -0.025 0.000 0.628 67 A CB -0.526 18.455 19.000 -0.032 0.000 0.814 67 A HN 0.522 nan 8.150 nan 0.000 0.444 68 L N -0.172 121.037 121.223 -0.024 0.000 2.046 68 L HA -0.111 4.229 4.340 0.000 0.000 0.208 68 L C 2.342 179.204 176.870 -0.013 0.000 1.077 68 L CA 2.450 57.277 54.840 -0.021 0.000 0.747 68 L CB -1.560 40.482 42.059 -0.030 0.000 0.896 68 L HN 0.397 nan 8.230 nan 0.000 0.432 69 G N -0.186 108.602 108.800 -0.019 0.000 2.418 69 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 69 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 69 G C 1.581 176.493 174.900 0.019 0.000 1.158 69 G CA 0.903 45.994 45.100 -0.015 0.000 0.771 69 G HN 0.372 nan 8.290 nan 0.000 0.545 70 M N 0.841 120.447 119.600 0.010 0.000 2.086 70 M HA 0.005 4.485 4.480 0.000 0.000 0.261 70 M C 3.047 179.384 176.300 0.062 0.000 1.067 70 M CA 1.483 56.803 55.300 0.033 0.000 1.116 70 M CB -0.257 32.346 32.600 0.005 0.000 1.348 70 M HN 0.295 nan 8.290 nan 0.000 0.407 71 A N 0.340 123.179 122.820 0.032 0.000 1.930 71 A HA -0.005 4.315 4.320 0.000 0.000 0.217 71 A C 2.366 179.982 177.584 0.054 0.000 1.175 71 A CA 1.815 53.869 52.037 0.029 0.000 0.627 71 A CB -0.865 18.140 19.000 0.008 0.000 0.815 71 A HN 0.498 nan 8.150 nan 0.000 0.443 72 A N -1.548 121.315 122.820 0.072 0.000 1.969 72 A HA -0.157 4.163 4.320 0.000 0.000 0.218 72 A C 2.131 179.803 177.584 0.146 0.000 1.169 72 A CA 1.643 53.748 52.037 0.115 0.000 0.635 72 A CB -0.754 18.293 19.000 0.079 0.000 0.810 72 A HN 0.759 nan 8.150 nan 0.000 0.445 73 H N -1.446 117.649 119.070 0.041 0.000 2.329 73 H HA 0.109 4.666 4.556 0.000 0.000 0.306 73 H C 1.590 176.935 175.328 0.028 0.000 1.062 73 H CA 1.979 58.051 56.048 0.040 0.000 1.364 73 H CB 0.298 30.071 29.762 0.017 0.000 1.409 73 H HN 0.437 nan 8.280 nan 0.000 0.519 74 G N 0.030 108.860 108.800 0.049 0.000 4.476 74 G HA2 0.108 4.068 3.960 0.000 0.000 0.169 74 G HA3 0.108 4.068 3.960 0.000 0.000 0.169 74 G C -0.048 174.869 174.900 0.027 0.000 0.802 74 G CA -0.279 44.806 45.100 -0.025 0.000 0.782 74 G HN 0.164 nan 8.290 nan 0.000 0.461 75 L N 0.706 121.964 121.223 0.058 0.000 2.448 75 L HA 0.668 5.008 4.340 0.000 0.000 0.258 75 L C 0.264 177.131 176.870 -0.006 0.000 1.104 75 L CA -1.146 53.706 54.840 0.020 0.000 0.800 75 L CB 0.942 43.014 42.059 0.021 0.000 1.241 75 L HN -0.133 nan 8.230 nan 0.000 0.472 76 R N 1.513 121.995 120.500 -0.029 0.000 2.724 76 R HA 0.302 4.642 4.340 0.000 0.000 0.284 76 R C -2.629 173.635 176.300 -0.060 0.000 1.481 76 R CA -1.640 54.433 56.100 -0.046 0.000 1.652 76 R CB 0.501 30.765 30.300 -0.059 0.000 1.175 76 R HN 0.297 nan 8.270 nan 0.000 0.613 77 P HA 0.113 nan 4.420 nan 0.000 0.275 77 P C -0.139 177.117 177.300 -0.073 0.000 1.227 77 P CA -0.235 62.830 63.100 -0.058 0.000 0.781 77 P CB 1.594 33.270 31.700 -0.041 0.000 0.906 78 V N 3.278 123.141 119.914 -0.085 0.000 2.284 78 V HA 0.416 4.536 4.120 0.000 0.000 0.274 78 V C 0.611 176.659 176.094 -0.077 0.000 1.023 78 V CA -0.671 61.569 62.300 -0.100 0.000 0.808 78 V CB 0.669 32.413 31.823 -0.132 0.000 1.035 78 V HN 0.709 nan 8.190 nan 0.000 0.445 79 A N 3.968 126.750 122.820 -0.063 0.000 2.327 79 A HA 0.697 5.017 4.320 0.000 0.000 0.283 79 A C -0.043 177.519 177.584 -0.037 0.000 1.127 79 A CA -0.392 51.618 52.037 -0.045 0.000 0.810 79 A CB 0.729 19.706 19.000 -0.038 0.000 1.066 79 A HN 0.774 nan 8.150 nan 0.000 0.492 80 E N 2.032 122.218 120.200 -0.024 0.000 2.183 80 E HA 0.491 4.841 4.350 0.000 0.000 0.271 80 E C -1.341 175.261 176.600 0.004 0.000 0.919 80 E CA -0.632 55.761 56.400 -0.011 0.000 0.781 80 E CB 0.901 30.592 29.700 -0.014 0.000 1.140 80 E HN 0.496 nan 8.360 nan 0.000 0.402 81 I N 4.614 125.192 120.570 0.014 0.000 2.362 81 I HA 0.049 4.219 4.170 0.000 0.000 0.289 81 I C 1.332 177.461 176.117 0.020 0.000 0.994 81 I CA -0.046 61.283 61.300 0.049 0.000 1.158 81 I CB 1.304 39.341 38.000 0.061 0.000 1.315 81 I HN 0.857 nan 8.210 nan 0.000 0.451 82 Q N 4.456 124.275 119.800 0.032 0.000 2.173 82 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 82 Q C -0.696 174.961 176.000 -0.571 0.000 0.989 82 Q CA 2.037 57.739 55.803 -0.168 0.000 0.872 82 Q CB 0.266 29.011 28.738 0.011 0.000 0.909 82 Q HN 0.527 nan 8.270 nan 0.000 0.420 83 F N -3.590 116.358 119.950 -0.004 0.000 2.619 83 F HA 0.433 4.960 4.527 0.000 0.000 0.308 83 F C 0.438 176.151 175.800 -0.145 0.000 1.097 83 F CA -0.425 57.460 58.000 -0.192 0.000 0.953 83 F CB 1.031 39.682 39.000 -0.582 0.000 1.287 83 F HN -0.166 nan 8.300 nan 0.000 0.446 84 A N 0.797 123.660 122.820 0.072 0.000 1.978 84 A HA -0.182 4.138 4.320 0.000 0.000 0.220 84 A C 1.493 179.036 177.584 -0.070 0.000 1.170 84 A CA 2.363 54.419 52.037 0.031 0.000 0.636 84 A CB -0.777 18.248 19.000 0.042 0.000 0.810 84 A HN 0.854 nan 8.150 nan 0.000 0.448 85 D N -1.389 118.962 120.400 -0.082 0.000 2.263 85 D HA -0.136 4.504 4.640 0.000 0.000 0.208 85 D C 0.759 177.159 176.300 0.166 0.000 0.971 85 D CA 0.971 54.928 54.000 -0.070 0.000 0.867 85 D CB -0.298 40.426 40.800 -0.126 0.000 0.929 85 D HN 0.592 nan 8.370 nan 0.000 0.492 86 Y N -0.064 120.318 120.300 0.137 0.000 2.461 86 Y HA 0.247 4.797 4.550 0.000 0.000 0.277 86 Y C 1.588 177.511 175.900 0.039 0.000 1.182 86 Y CA -1.177 57.020 58.100 0.162 0.000 1.276 86 Y CB -0.473 38.123 38.460 0.226 0.000 1.087 86 Y HN -0.014 nan 8.280 nan 0.000 0.519 87 I N -0.722 119.839 120.570 -0.015 0.000 2.546 87 I HA -0.205 3.965 4.170 0.000 0.000 0.255 87 I C 1.676 177.846 176.117 0.090 0.000 1.163 87 I CA 1.094 62.395 61.300 0.002 0.000 1.457 87 I CB -0.442 37.562 38.000 0.006 0.000 1.092 87 I HN -0.056 nan 8.210 nan 0.000 0.434 88 F N 1.464 121.574 119.950 0.267 0.000 2.120 88 F HA -0.096 4.431 4.527 0.000 0.000 0.300 88 F C -0.169 175.749 175.800 0.197 0.000 1.095 88 F CA 1.286 59.392 58.000 0.177 0.000 1.249 88 F CB -2.736 36.297 39.000 0.056 0.000 0.995 88 F HN 0.182 nan 8.300 nan 0.000 0.480 89 P HA -0.054 nan 4.420 nan 0.000 0.222 89 P C 1.359 178.774 177.300 0.193 0.000 1.147 89 P CA 1.650 64.877 63.100 0.212 0.000 0.790 89 P CB -0.159 31.626 31.700 0.141 0.000 0.780 90 G N -2.703 106.226 108.800 0.214 0.000 3.502 90 G HA2 -0.041 3.919 3.960 0.000 0.000 0.267 90 G HA3 -0.041 3.919 3.960 0.000 0.000 0.267 90 G C 0.750 175.774 174.900 0.206 0.000 1.090 90 G CA -0.264 44.934 45.100 0.164 0.000 0.795 90 G HN 0.077 nan 8.290 nan 0.000 0.535 91 F N 1.301 121.337 119.950 0.142 0.000 2.171 91 F HA -0.051 4.476 4.527 0.000 0.000 0.300 91 F C 2.085 177.959 175.800 0.123 0.000 1.090 91 F CA 1.654 59.753 58.000 0.166 0.000 1.293 91 F CB 0.190 39.333 39.000 0.238 0.000 1.013 91 F HN 0.264 nan 8.300 nan 0.000 0.486 92 D N -0.795 119.706 120.400 0.168 0.000 2.144 92 D HA -0.171 4.469 4.640 0.000 0.000 0.199 92 D C 2.103 178.392 176.300 -0.018 0.000 0.984 92 D CA 1.075 55.112 54.000 0.061 0.000 0.834 92 D CB -0.046 40.810 40.800 0.094 0.000 0.955 92 D HN 0.180 nan 8.370 nan 0.000 0.465 93 Q N -0.219 119.580 119.800 -0.002 0.000 2.084 93 Q HA -0.117 4.224 4.340 0.000 0.000 0.202 93 Q C 2.284 178.239 176.000 -0.075 0.000 0.978 93 Q CA 0.607 56.394 55.803 -0.026 0.000 0.844 93 Q CB -0.631 28.103 28.738 -0.006 0.000 0.898 93 Q HN 0.351 nan 8.270 nan 0.000 0.426 94 L N 0.495 121.645 121.223 -0.121 0.000 2.017 94 L HA -0.148 4.192 4.340 0.000 0.000 0.208 94 L C 2.276 179.013 176.870 -0.222 0.000 1.073 94 L CA 1.715 56.443 54.840 -0.186 0.000 0.745 94 L CB -0.549 41.365 42.059 -0.241 0.000 0.894 94 L HN 0.176 nan 8.230 nan 0.000 0.432 95 V N -5.318 114.403 119.914 -0.321 0.000 2.725 95 V HA 0.059 4.179 4.120 0.000 0.000 0.247 95 V C 2.029 178.059 176.094 -0.107 0.000 1.058 95 V CA 1.412 63.568 62.300 -0.239 0.000 1.080 95 V CB -0.186 31.436 31.823 -0.334 0.000 0.713 95 V HN 0.353 nan 8.190 nan 0.000 0.465 96 S N -0.567 115.086 115.700 -0.078 0.000 2.456 96 S HA 0.080 4.550 4.470 0.000 0.000 0.224 96 S C 1.927 176.515 174.600 -0.021 0.000 1.035 96 S CA 0.722 58.907 58.200 -0.026 0.000 0.940 96 S CB 0.021 63.219 63.200 -0.004 0.000 0.799 96 S HN 0.589 nan 8.310 nan 0.000 0.508 97 Q N 0.407 120.185 119.800 -0.036 0.000 2.389 97 Q HA 0.219 4.559 4.340 0.000 0.000 0.201 97 Q C 2.428 178.410 176.000 -0.029 0.000 0.956 97 Q CA 0.727 56.512 55.803 -0.030 0.000 0.871 97 Q CB -0.781 27.936 28.738 -0.035 0.000 0.990 97 Q HN 0.335 nan 8.270 nan 0.000 0.554 98 V N 1.790 121.677 119.914 -0.045 0.000 2.237 98 V HA -0.232 3.889 4.120 0.000 0.000 0.245 98 V C 2.407 178.483 176.094 -0.030 0.000 1.046 98 V CA 2.163 64.438 62.300 -0.042 0.000 1.007 98 V CB -1.196 30.588 31.823 -0.066 0.000 0.638 98 V HN 0.352 nan 8.190 nan 0.000 0.445 99 A N -0.407 122.386 122.820 -0.046 0.000 1.972 99 A HA -0.203 4.118 4.320 0.000 0.000 0.219 99 A C 2.151 179.732 177.584 -0.005 0.000 1.169 99 A CA 1.861 53.878 52.037 -0.034 0.000 0.635 99 A CB -0.346 18.622 19.000 -0.053 0.000 0.810 99 A HN 0.599 nan 8.150 nan 0.000 0.446 100 K N -0.941 119.466 120.400 0.011 0.000 2.374 100 K HA 0.225 4.546 4.320 0.000 0.000 0.196 100 K C 1.397 178.059 176.600 0.103 0.000 1.023 100 K CA -0.133 56.194 56.287 0.065 0.000 1.103 100 K CB 0.098 32.635 32.500 0.062 0.000 0.848 100 K HN 0.323 nan 8.250 nan 0.000 0.528 101 L N 2.046 123.311 121.223 0.070 0.000 1.989 101 L HA -0.187 4.153 4.340 0.000 0.000 0.211 101 L C 2.355 179.305 176.870 0.134 0.000 1.071 101 L CA 1.857 56.749 54.840 0.085 0.000 0.749 101 L CB -0.391 41.705 42.059 0.061 0.000 0.890 101 L HN 0.096 nan 8.230 nan 0.000 0.431 102 R N -2.106 118.470 120.500 0.127 0.000 2.073 102 R HA -0.254 4.086 4.340 0.000 0.000 0.234 102 R C 2.426 178.814 176.300 0.145 0.000 1.134 102 R CA 1.997 58.172 56.100 0.126 0.000 0.952 102 R CB -0.683 29.676 30.300 0.100 0.000 0.850 102 R HN 0.480 nan 8.270 nan 0.000 0.433 103 Y N 1.804 122.121 120.300 0.029 0.000 2.114 103 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 103 Y C 2.503 178.421 175.900 0.030 0.000 1.143 103 Y CA 2.419 60.532 58.100 0.022 0.000 1.135 103 Y CB -0.229 38.239 38.460 0.013 0.000 0.980 103 Y HN 0.134 nan 8.280 nan 0.000 0.499 104 R N -0.260 120.320 120.500 0.133 0.000 2.189 104 R HA -0.065 4.275 4.340 0.000 0.000 0.223 104 R C 1.680 177.992 176.300 0.020 0.000 1.092 104 R CA 1.512 57.637 56.100 0.042 0.000 0.989 104 R CB -0.860 29.495 30.300 0.092 0.000 0.876 104 R HN 0.369 nan 8.270 nan 0.000 0.457 105 S N -0.703 115.039 115.700 0.070 0.000 2.577 105 S HA 0.234 4.704 4.470 0.000 0.000 0.219 105 S C 1.236 175.847 174.600 0.018 0.000 0.962 105 S CA -0.089 58.181 58.200 0.116 0.000 0.921 105 S CB 0.507 63.900 63.200 0.321 0.000 0.789 105 S HN 0.623 nan 8.310 nan 0.000 0.497 106 G N 0.854 109.622 108.800 -0.053 0.000 2.225 106 G HA2 0.026 3.987 3.960 0.000 0.000 0.267 106 G HA3 0.026 3.987 3.960 0.000 0.000 0.267 106 G C 1.085 175.948 174.900 -0.061 0.000 1.024 106 G CA 0.352 45.399 45.100 -0.088 0.000 0.784 106 G HN 1.876 nan 8.290 nan 0.000 0.507 107 G N -1.633 107.150 108.800 -0.028 0.000 2.176 107 G HA2 -0.326 3.634 3.960 0.000 0.000 0.253 107 G HA3 -0.326 3.634 3.960 0.000 0.000 0.253 107 G C 1.051 175.899 174.900 -0.087 0.000 0.979 107 G CA 1.257 46.339 45.100 -0.031 0.000 0.641 107 G HN 0.918 nan 8.290 nan 0.000 0.530 108 Q N -1.239 118.472 119.800 -0.149 0.000 2.167 108 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 108 Q C 0.319 175.958 176.000 -0.602 0.000 0.970 108 Q CA 0.937 56.500 55.803 -0.400 0.000 0.855 108 Q CB 0.122 28.538 28.738 -0.536 0.000 0.911 108 Q HN 0.582 nan 8.270 nan 0.000 0.438 109 F N -0.095 119.850 119.950 -0.009 0.000 2.532 109 F HA 0.352 4.879 4.527 0.000 0.000 0.321 109 F C 0.328 176.127 175.800 -0.002 0.000 1.089 109 F CA -0.918 57.079 58.000 -0.005 0.000 0.926 109 F CB 1.964 40.964 39.000 0.001 0.000 1.168 109 F HN -0.230 nan 8.300 nan 0.000 0.459 110 T N -0.933 113.727 114.554 0.177 0.000 2.907 110 T HA 0.848 5.198 4.350 0.000 0.000 0.290 110 T C -0.898 173.849 174.700 0.079 0.000 1.066 110 T CA -0.995 61.162 62.100 0.096 0.000 1.012 110 T CB 1.914 70.808 68.868 0.044 0.000 1.184 110 T HN 0.834 nan 8.240 nan 0.000 0.522 111 A N 2.473 125.319 122.820 0.045 0.000 3.105 111 A HA 0.579 4.899 4.320 0.000 0.000 0.336 111 A C -2.594 174.992 177.584 0.003 0.000 1.042 111 A CA -1.551 50.500 52.037 0.023 0.000 0.851 111 A CB 0.382 19.390 19.000 0.013 0.000 1.068 111 A HN 0.665 nan 8.150 nan 0.000 0.477 112 P HA 0.309 nan 4.420 nan 0.000 0.237 112 P C -0.775 176.508 177.300 -0.028 0.000 1.788 112 P CA 0.137 63.227 63.100 -0.016 0.000 1.061 112 P CB -0.331 31.359 31.700 -0.017 0.000 1.967 113 L N 0.668 121.871 121.223 -0.034 0.000 2.327 113 L HA 0.829 5.169 4.340 0.000 0.000 0.258 113 L C -0.982 175.853 176.870 -0.058 0.000 1.024 113 L CA -1.244 53.569 54.840 -0.046 0.000 0.825 113 L CB 1.760 43.795 42.059 -0.041 0.000 1.386 113 L HN -0.212 nan 8.230 nan 0.000 0.417 114 V N 1.350 121.220 119.914 -0.072 0.000 2.588 114 V HA 0.635 4.755 4.120 0.000 0.000 0.304 114 V C -0.647 175.403 176.094 -0.074 0.000 1.042 114 V CA -0.573 61.679 62.300 -0.079 0.000 0.877 114 V CB 2.029 33.778 31.823 -0.123 0.000 0.996 114 V HN 0.626 nan 8.190 nan 0.000 0.425 115 V N 5.850 125.725 119.914 -0.065 0.000 2.326 115 V HA 0.482 4.603 4.120 0.000 0.000 0.281 115 V C 0.197 176.280 176.094 -0.019 0.000 1.015 115 V CA -0.724 61.536 62.300 -0.066 0.000 0.823 115 V CB 1.166 32.918 31.823 -0.118 0.000 1.009 115 V HN 0.975 nan 8.190 nan 0.000 0.436 116 R N 5.032 125.537 120.500 0.008 0.000 2.598 116 R HA 0.958 5.298 4.340 0.000 0.000 0.279 116 R C -0.602 175.736 176.300 0.064 0.000 0.984 116 R CA -0.760 55.399 56.100 0.098 0.000 0.999 116 R CB 1.746 32.102 30.300 0.093 0.000 1.114 116 R HN 0.699 nan 8.270 nan 0.000 0.493 117 M N -0.987 118.665 119.600 0.086 0.000 2.490 117 M HA 0.476 4.956 4.480 0.000 0.000 0.286 117 M C -3.065 173.241 176.300 0.010 0.000 1.185 117 M CA -2.499 52.824 55.300 0.038 0.000 0.912 117 M CB 2.681 35.300 32.600 0.030 0.000 1.744 117 M HN 0.274 nan 8.290 nan 0.000 0.494 118 P HA 0.470 nan 4.420 nan 0.000 0.278 118 P C -1.005 176.241 177.300 -0.090 0.000 1.238 118 P CA -0.100 62.909 63.100 -0.151 0.000 0.794 118 P CB 1.413 32.974 31.700 -0.233 0.000 0.955 119 S N 0.623 116.235 115.700 -0.145 0.000 2.752 119 S HA 0.849 5.319 4.470 0.000 0.000 0.284 119 S C -0.163 174.368 174.600 -0.116 0.000 1.189 119 S CA -0.216 57.936 58.200 -0.080 0.000 0.835 119 S CB 0.854 64.038 63.200 -0.027 0.000 1.192 119 S HN 0.854 nan 8.310 nan 0.000 0.506 120 G N -0.757 107.989 108.800 -0.090 0.000 2.819 120 G HA2 0.374 4.335 3.960 0.000 0.000 0.682 120 G HA3 0.374 4.335 3.960 0.000 0.000 0.682 120 G C 0.257 175.056 174.900 -0.167 0.000 1.481 120 G CA -0.068 44.977 45.100 -0.091 0.000 0.904 120 G HN 1.662 nan 8.290 nan 0.000 0.563 121 G N -1.531 107.188 108.800 -0.134 0.000 2.773 121 G HA2 0.757 4.717 3.960 0.000 0.000 0.186 121 G HA3 0.757 4.717 3.960 0.000 0.000 0.186 121 G C 1.466 176.357 174.900 -0.014 0.000 1.411 121 G CA 0.984 45.967 45.100 -0.196 0.000 1.054 121 G HN 2.653 nan 8.290 nan 0.000 0.579 122 G N -2.650 106.195 108.800 0.075 0.000 2.141 122 G HA2 -0.012 3.948 3.960 0.000 0.000 0.231 122 G HA3 -0.012 3.948 3.960 0.000 0.000 0.231 122 G C 0.638 175.572 174.900 0.056 0.000 0.984 122 G CA 1.008 46.148 45.100 0.066 0.000 0.660 122 G HN 1.998 nan 8.290 nan 0.000 0.525 123 V N -4.813 115.137 119.914 0.061 0.000 3.432 123 V HA 0.565 4.685 4.120 0.000 0.000 0.290 123 V C 0.825 176.989 176.094 0.117 0.000 1.591 123 V CA 0.860 63.214 62.300 0.090 0.000 1.069 123 V CB -0.180 31.712 31.823 0.114 0.000 0.892 123 V HN 0.754 nan 8.190 nan 0.000 0.436 124 R N 0.354 120.919 120.500 0.109 0.000 3.155 124 R HA -0.111 4.229 4.340 0.000 0.000 0.267 124 R C 1.107 177.571 176.300 0.274 0.000 1.078 124 R CA 0.474 56.675 56.100 0.168 0.000 0.712 124 R CB -1.860 28.535 30.300 0.158 0.000 1.287 124 R HN 0.758 nan 8.270 nan 0.000 0.395 125 G N -0.009 108.863 108.800 0.120 0.000 2.777 125 G HA2 0.330 4.290 3.960 0.000 0.000 0.211 125 G HA3 0.330 4.290 3.960 0.000 0.000 0.211 125 G C 1.119 176.066 174.900 0.077 0.000 1.149 125 G CA 0.932 46.082 45.100 0.084 0.000 0.785 125 G HN 0.841 nan 8.290 nan 0.000 0.536 126 G N 0.213 109.156 108.800 0.238 0.000 2.536 126 G HA2 -0.372 3.588 3.960 0.000 0.000 0.280 126 G HA3 -0.372 3.588 3.960 0.000 0.000 0.280 126 G C 0.775 175.861 174.900 0.310 0.000 1.152 126 G CA 0.734 46.040 45.100 0.344 0.000 0.970 126 G HN 0.388 nan 8.290 nan 0.000 0.549 127 H N 0.072 119.198 119.070 0.092 0.000 2.370 127 H HA 0.251 4.807 4.556 0.000 0.000 0.304 127 H C 1.588 176.929 175.328 0.022 0.000 1.055 127 H CA 1.828 57.947 56.048 0.118 0.000 1.373 127 H CB 0.019 29.918 29.762 0.229 0.000 1.423 127 H HN 0.551 nan 8.280 nan 0.000 0.533 128 H N -0.781 118.347 119.070 0.096 0.000 2.502 128 H HA 0.251 4.807 4.556 0.000 0.000 0.268 128 H C -0.171 175.132 175.328 -0.041 0.000 1.177 128 H CA 0.036 56.108 56.048 0.040 0.000 0.961 128 H CB 0.108 29.978 29.762 0.180 0.000 1.737 128 H HN 0.282 nan 8.280 nan 0.000 0.569 129 H N -1.953 116.921 119.070 -0.326 0.000 3.474 129 H HA 0.300 4.856 4.556 0.000 0.000 0.259 129 H C 0.580 175.721 175.328 -0.312 0.000 1.164 129 H CA -0.264 55.495 56.048 -0.481 0.000 1.078 129 H CB 0.948 30.441 29.762 -0.449 0.000 1.957 129 H HN 0.130 nan 8.280 nan 0.000 0.765 130 S N -0.596 114.930 115.700 -0.290 0.000 2.820 130 S HA 0.108 4.578 4.470 0.000 0.000 0.265 130 S C 0.488 174.815 174.600 -0.455 0.000 1.043 130 S CA -0.372 57.484 58.200 -0.573 0.000 1.245 130 S CB 1.253 63.587 63.200 -1.445 0.000 1.187 130 S HN 0.228 nan 8.310 nan 0.000 0.673 131 Q N 1.548 121.206 119.800 -0.237 0.000 2.432 131 Q HA 0.291 4.631 4.340 0.000 0.000 0.264 131 Q C -0.633 175.355 176.000 -0.021 0.000 1.035 131 Q CA 0.458 56.211 55.803 -0.083 0.000 0.908 131 Q CB 0.454 29.168 28.738 -0.041 0.000 1.280 131 Q HN 0.083 nan 8.270 nan 0.000 0.455 132 S N 2.547 118.274 115.700 0.044 0.000 2.395 132 S HA 0.217 4.687 4.470 0.000 0.000 0.207 132 S C -2.101 172.530 174.600 0.052 0.000 1.454 132 S CA -0.855 57.381 58.200 0.059 0.000 1.211 132 S CB 1.112 64.362 63.200 0.084 0.000 1.093 132 S HN 0.508 nan 8.310 nan 0.000 0.472 133 P HA 0.069 nan 4.420 nan 0.000 0.257 133 P C 1.148 178.177 177.300 -0.452 0.000 1.325 133 P CA -0.044 63.012 63.100 -0.073 0.000 0.850 133 P CB 0.261 31.937 31.700 -0.040 0.000 1.324 134 E N 0.988 121.049 120.200 -0.231 0.000 2.187 134 E HA -0.233 4.117 4.350 0.000 0.000 0.199 134 E C 1.703 178.171 176.600 -0.219 0.000 1.004 134 E CA 1.740 58.027 56.400 -0.188 0.000 0.813 134 E CB -1.306 28.373 29.700 -0.036 0.000 0.736 134 E HN 0.223 nan 8.360 nan 0.000 0.468 135 A N 2.117 124.828 122.820 -0.181 0.000 1.940 135 A HA -0.216 4.104 4.320 0.000 0.000 0.219 135 A C 2.067 179.586 177.584 -0.109 0.000 1.176 135 A CA 1.619 53.586 52.037 -0.117 0.000 0.631 135 A CB -0.916 17.979 19.000 -0.175 0.000 0.814 135 A HN 0.335 nan 8.150 nan 0.000 0.446 136 H N -1.329 117.656 119.070 -0.142 0.000 2.421 136 H HA -0.127 4.430 4.556 0.000 0.000 0.298 136 H C 1.807 177.284 175.328 0.248 0.000 1.087 136 H CA 1.793 57.873 56.048 0.055 0.000 1.330 136 H CB -0.326 29.437 29.762 0.002 0.000 1.388 136 H HN 0.609 nan 8.280 nan 0.000 0.526 137 F N -0.202 119.962 119.950 0.356 0.000 2.219 137 F HA -0.047 4.481 4.527 0.000 0.000 0.294 137 F C 2.677 178.559 175.800 0.138 0.000 1.086 137 F CA 0.137 58.259 58.000 0.204 0.000 1.330 137 F CB -1.226 37.844 39.000 0.116 0.000 1.047 137 F HN -0.130 nan 8.300 nan 0.000 0.495 138 V N -0.065 120.008 119.914 0.265 0.000 2.407 138 V HA -0.310 3.810 4.120 0.000 0.000 0.248 138 V C 2.340 178.579 176.094 0.242 0.000 1.055 138 V CA 2.291 64.711 62.300 0.199 0.000 1.049 138 V CB -0.929 30.992 31.823 0.162 0.000 0.662 138 V HN 0.385 nan 8.190 nan 0.000 0.455 139 H N 0.309 119.471 119.070 0.153 0.000 2.521 139 H HA -0.016 4.540 4.556 0.000 0.000 0.286 139 H C 0.756 176.166 175.328 0.137 0.000 1.034 139 H CA 0.994 57.125 56.048 0.139 0.000 1.278 139 H CB -0.199 29.643 29.762 0.133 0.000 1.386 139 H HN 0.396 nan 8.280 nan 0.000 0.567 140 T N 1.873 116.505 114.554 0.130 0.000 2.811 140 T HA 0.542 4.892 4.350 0.000 0.000 0.309 140 T C -0.059 174.639 174.700 -0.002 0.000 1.005 140 T CA -0.056 62.066 62.100 0.036 0.000 0.955 140 T CB 0.638 69.567 68.868 0.101 0.000 0.970 140 T HN 0.484 nan 8.240 nan 0.000 0.496 141 A N 2.391 125.168 122.820 -0.072 0.000 2.540 141 A HA 0.517 4.837 4.320 0.000 0.000 0.239 141 A C 1.561 179.097 177.584 -0.081 0.000 1.061 141 A CA 0.480 52.465 52.037 -0.087 0.000 0.758 141 A CB -0.551 18.350 19.000 -0.165 0.000 0.991 141 A HN 1.480 nan 8.150 nan 0.000 0.502 142 G N 0.805 109.571 108.800 -0.056 0.000 2.201 142 G HA2 -0.145 3.816 3.960 0.000 0.000 0.212 142 G HA3 -0.145 3.816 3.960 0.000 0.000 0.212 142 G C -0.104 174.786 174.900 -0.018 0.000 0.994 142 G CA 0.072 45.149 45.100 -0.038 0.000 0.644 142 G HN 0.909 nan 8.290 nan 0.000 0.508 143 L N 1.160 122.380 121.223 -0.005 0.000 2.333 143 L HA 0.553 4.894 4.340 0.000 0.000 0.280 143 L C 0.334 177.210 176.870 0.009 0.000 1.004 143 L CA -0.905 53.931 54.840 -0.006 0.000 0.820 143 L CB 1.804 43.863 42.059 0.000 0.000 1.247 143 L HN -0.048 nan 8.230 nan 0.000 0.416 144 K N 2.305 122.702 120.400 -0.004 0.000 2.174 144 K HA 0.607 4.927 4.320 0.000 0.000 0.275 144 K C -0.976 175.617 176.600 -0.012 0.000 1.015 144 K CA -0.549 55.739 56.287 0.001 0.000 0.933 144 K CB 2.054 34.556 32.500 0.003 0.000 1.025 144 K HN 0.264 nan 8.250 nan 0.000 0.463 145 V N 3.016 122.914 119.914 -0.026 0.000 2.531 145 V HA 0.365 4.485 4.120 0.000 0.000 0.301 145 V C -0.641 175.378 176.094 -0.126 0.000 1.034 145 V CA -0.944 61.321 62.300 -0.059 0.000 0.865 145 V CB 1.844 33.642 31.823 -0.042 0.000 0.995 145 V HN 0.436 nan 8.190 nan 0.000 0.424 146 V N 3.065 122.892 119.914 -0.146 0.000 2.709 146 V HA 0.900 5.020 4.120 0.000 0.000 0.308 146 V C -0.056 175.815 176.094 -0.371 0.000 1.062 146 V CA -0.522 61.640 62.300 -0.229 0.000 0.901 146 V CB 2.073 33.802 31.823 -0.156 0.000 1.003 146 V HN 1.032 nan 8.190 nan 0.000 0.425 147 A N 4.061 126.681 122.820 -0.333 0.000 2.375 147 A HA 0.819 5.139 4.320 0.000 0.000 0.291 147 A C -0.561 176.895 177.584 -0.213 0.000 1.160 147 A CA -0.536 51.336 52.037 -0.274 0.000 0.747 147 A CB 1.425 20.371 19.000 -0.090 0.000 1.170 147 A HN 1.313 nan 8.150 nan 0.000 0.458 148 V N 1.240 120.971 119.914 -0.305 0.000 2.863 148 V HA 0.857 4.977 4.120 0.000 0.000 0.307 148 V C 0.641 176.688 176.094 -0.078 0.000 1.061 148 V CA 0.342 62.544 62.300 -0.164 0.000 1.024 148 V CB 1.542 33.268 31.823 -0.161 0.000 1.049 148 V HN 1.353 nan 8.190 nan 0.000 0.471 149 S N -0.325 115.366 115.700 -0.015 0.000 2.817 149 S HA 0.275 4.745 4.470 0.000 0.000 0.262 149 S C 0.529 175.145 174.600 0.026 0.000 1.051 149 S CA 0.387 58.584 58.200 -0.006 0.000 1.185 149 S CB -0.128 63.076 63.200 0.006 0.000 1.152 149 S HN 1.600 nan 8.310 nan 0.000 0.653 150 T N -1.309 113.283 114.554 0.063 0.000 2.896 150 T HA 0.654 5.004 4.350 0.000 0.000 0.297 150 T C -2.805 171.976 174.700 0.135 0.000 1.108 150 T CA -1.717 60.443 62.100 0.100 0.000 1.004 150 T CB 1.717 70.664 68.868 0.132 0.000 1.159 150 T HN -0.264 nan 8.240 nan 0.000 0.499 151 P HA -0.066 nan 4.420 nan 0.000 0.216 151 P C 1.007 178.440 177.300 0.222 0.000 1.150 151 P CA 0.704 63.904 63.100 0.168 0.000 0.837 151 P CB -0.139 31.653 31.700 0.153 0.000 0.786 152 Y N 1.013 121.390 120.300 0.128 0.000 2.145 152 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 152 Y C 1.845 177.886 175.900 0.236 0.000 1.145 152 Y CA 1.761 59.970 58.100 0.182 0.000 1.148 152 Y CB -0.832 37.684 38.460 0.093 0.000 0.981 152 Y HN -0.081 nan 8.280 nan 0.000 0.507 153 D N -0.034 120.473 120.400 0.179 0.000 2.117 153 D HA -0.141 4.499 4.640 0.000 0.000 0.198 153 D C 2.322 178.677 176.300 0.091 0.000 0.982 153 D CA 1.281 55.335 54.000 0.089 0.000 0.828 153 D CB -0.581 40.292 40.800 0.122 0.000 0.967 153 D HN 0.465 nan 8.370 nan 0.000 0.464 154 A N 1.662 124.562 122.820 0.133 0.000 1.884 154 A HA -0.283 4.037 4.320 0.000 0.000 0.219 154 A C 2.125 179.792 177.584 0.138 0.000 1.197 154 A CA 2.306 54.465 52.037 0.204 0.000 0.637 154 A CB -0.621 18.490 19.000 0.184 0.000 0.827 154 A HN 0.218 nan 8.150 nan 0.000 0.450 155 K N -0.963 119.457 120.400 0.033 0.000 2.025 155 K HA -0.065 4.255 4.320 0.000 0.000 0.207 155 K C 2.107 178.542 176.600 -0.276 0.000 1.049 155 K CA 1.454 57.675 56.287 -0.111 0.000 0.933 155 K CB -0.644 31.790 32.500 -0.111 0.000 0.714 155 K HN 0.358 nan 8.250 nan 0.000 0.438 156 G N 1.446 110.053 108.800 -0.321 0.000 2.440 156 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 156 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 156 G C 1.503 176.316 174.900 -0.145 0.000 1.154 156 G CA 0.875 45.758 45.100 -0.361 0.000 0.767 156 G HN 0.245 nan 8.290 nan 0.000 0.552 157 L N -0.486 120.736 121.223 -0.001 0.000 2.179 157 L HA 0.119 4.459 4.340 0.000 0.000 0.208 157 L C 2.605 179.550 176.870 0.125 0.000 1.096 157 L CA 0.068 54.977 54.840 0.115 0.000 0.779 157 L CB -0.289 41.896 42.059 0.210 0.000 0.922 157 L HN 0.200 nan 8.230 nan 0.000 0.443 158 L N 0.302 121.527 121.223 0.003 0.000 2.046 158 L HA -0.190 4.151 4.340 0.000 0.000 0.208 158 L C 2.414 179.111 176.870 -0.287 0.000 1.077 158 L CA 1.834 56.405 54.840 -0.449 0.000 0.747 158 L CB -0.509 41.196 42.059 -0.590 0.000 0.896 158 L HN 0.079 nan 8.230 nan 0.000 0.432 159 K N -0.536 119.733 120.400 -0.218 0.000 2.057 159 K HA -0.096 4.224 4.320 0.000 0.000 0.207 159 K C 2.098 178.613 176.600 -0.142 0.000 1.049 159 K CA 1.337 57.506 56.287 -0.197 0.000 0.931 159 K CB -0.407 31.951 32.500 -0.237 0.000 0.714 159 K HN 0.472 nan 8.250 nan 0.000 0.440 160 A N 1.499 124.255 122.820 -0.105 0.000 1.902 160 A HA -0.118 4.202 4.320 0.000 0.000 0.217 160 A C 2.376 179.932 177.584 -0.047 0.000 1.181 160 A CA 1.816 53.819 52.037 -0.056 0.000 0.623 160 A CB -0.711 18.279 19.000 -0.016 0.000 0.818 160 A HN 0.331 nan 8.150 nan 0.000 0.443 161 A N 0.074 122.864 122.820 -0.051 0.000 1.902 161 A HA -0.098 4.223 4.320 0.000 0.000 0.217 161 A C 2.077 179.610 177.584 -0.084 0.000 1.181 161 A CA 1.537 53.545 52.037 -0.047 0.000 0.623 161 A CB -0.642 18.327 19.000 -0.052 0.000 0.818 161 A HN 0.501 nan 8.150 nan 0.000 0.443 162 I N -1.013 119.481 120.570 -0.128 0.000 2.454 162 I HA -0.246 3.925 4.170 0.000 0.000 0.254 162 I C 2.574 178.638 176.117 -0.087 0.000 1.156 162 I CA 1.219 62.447 61.300 -0.121 0.000 1.433 162 I CB -0.257 37.653 38.000 -0.150 0.000 1.082 162 I HN 0.305 nan 8.210 nan 0.000 0.432 163 R N -0.173 120.281 120.500 -0.076 0.000 2.210 163 R HA 0.029 4.369 4.340 0.000 0.000 0.203 163 R C 0.657 176.933 176.300 -0.041 0.000 1.010 163 R CA 0.048 56.114 56.100 -0.057 0.000 1.008 163 R CB -0.074 30.194 30.300 -0.053 0.000 0.923 163 R HN 0.207 nan 8.270 nan 0.000 0.469 164 D N 1.165 121.543 120.400 -0.037 0.000 2.389 164 D HA -0.043 4.597 4.640 0.000 0.000 0.247 164 D C 0.646 176.931 176.300 -0.024 0.000 1.128 164 D CA 0.320 54.306 54.000 -0.024 0.000 0.884 164 D CB 1.140 41.931 40.800 -0.016 0.000 1.194 164 D HN -0.016 nan 8.370 nan 0.000 0.441 165 E N 1.638 121.827 120.200 -0.017 0.000 2.299 165 E HA -0.008 4.342 4.350 0.000 0.000 0.193 165 E C -0.078 176.518 176.600 -0.008 0.000 0.998 165 E CA 0.443 56.834 56.400 -0.014 0.000 0.851 165 E CB 0.177 29.870 29.700 -0.010 0.000 0.795 165 E HN 0.525 nan 8.360 nan 0.000 0.492 166 D N 2.141 122.537 120.400 -0.006 0.000 2.341 166 D HA 0.155 4.795 4.640 0.000 0.000 0.245 166 D C -2.326 173.967 176.300 -0.011 0.000 1.106 166 D CA -1.574 52.424 54.000 -0.003 0.000 0.905 166 D CB 0.803 41.603 40.800 -0.000 0.000 1.202 166 D HN -0.123 nan 8.370 nan 0.000 0.426 167 P HA 0.034 nan 4.420 nan 0.000 0.267 167 P C -0.624 176.657 177.300 -0.032 0.000 1.205 167 P CA -0.066 63.016 63.100 -0.030 0.000 0.765 167 P CB 0.671 32.349 31.700 -0.037 0.000 0.828 168 V N 4.988 124.881 119.914 -0.034 0.000 2.487 168 V HA 0.212 4.332 4.120 0.000 0.000 0.298 168 V C -0.004 176.072 176.094 -0.030 0.000 1.028 168 V CA -0.729 61.562 62.300 -0.015 0.000 0.860 168 V CB 2.276 34.117 31.823 0.029 0.000 0.991 168 V HN 0.193 nan 8.190 nan 0.000 0.427 169 V N 5.639 125.509 119.914 -0.072 0.000 2.385 169 V HA 0.359 4.480 4.120 0.000 0.000 0.269 169 V C -0.472 175.618 176.094 -0.007 0.000 1.043 169 V CA -0.243 61.968 62.300 -0.149 0.000 0.906 169 V CB 1.023 32.592 31.823 -0.422 0.000 0.995 169 V HN 0.704 nan 8.190 nan 0.000 0.467 170 F N 6.605 126.480 119.950 -0.124 0.000 2.361 170 F HA 0.639 5.166 4.527 0.000 0.000 0.364 170 F C -0.453 175.313 175.800 -0.056 0.000 1.117 170 F CA -0.637 57.316 58.000 -0.077 0.000 1.071 170 F CB 1.023 39.983 39.000 -0.068 0.000 1.188 170 F HN 0.283 nan 8.300 nan 0.000 0.464 171 L N 5.592 126.662 121.223 -0.255 0.000 2.289 171 L HA 0.384 4.724 4.340 0.000 0.000 0.285 171 L C -0.581 176.130 176.870 -0.265 0.000 1.049 171 L CA -0.131 54.614 54.840 -0.157 0.000 0.804 171 L CB 1.537 43.554 42.059 -0.070 0.000 1.195 171 L HN 0.503 nan 8.230 nan 0.000 0.428 172 E N 4.647 124.752 120.200 -0.159 0.000 2.141 172 E HA 0.306 4.657 4.350 0.000 0.000 0.259 172 E C -2.405 173.942 176.600 -0.422 0.000 0.883 172 E CA -1.953 54.302 56.400 -0.241 0.000 0.744 172 E CB 1.118 30.771 29.700 -0.078 0.000 1.150 172 E HN 0.301 nan 8.360 nan 0.000 0.420 173 P HA -0.111 nan 4.420 nan 0.000 0.260 173 P C 0.363 177.299 177.300 -0.607 0.000 1.207 173 P CA 0.206 63.095 63.100 -0.353 0.000 0.780 173 P CB 0.434 32.002 31.700 -0.221 0.000 0.789 174 K N 6.143 126.171 120.400 -0.620 0.000 2.147 174 K HA -0.207 4.113 4.320 0.000 0.000 0.205 174 K C 1.575 177.976 176.600 -0.331 0.000 1.049 174 K CA 1.161 56.996 56.287 -0.753 0.000 0.936 174 K CB -0.284 31.941 32.500 -0.457 0.000 0.722 174 K HN 0.293 nan 8.250 nan 0.000 0.446 175 R N 1.219 121.607 120.500 -0.188 0.000 2.241 175 R HA -0.045 4.295 4.340 0.000 0.000 0.224 175 R C 1.581 177.849 176.300 -0.053 0.000 1.101 175 R CA 1.165 57.229 56.100 -0.061 0.000 0.995 175 R CB -0.455 29.820 30.300 -0.041 0.000 0.870 175 R HN 0.269 nan 8.270 nan 0.000 0.463 176 L N -0.311 120.829 121.223 -0.138 0.000 2.607 176 L HA 0.163 4.503 4.340 0.000 0.000 0.228 176 L C 1.184 178.050 176.870 -0.006 0.000 1.123 176 L CA -0.283 54.512 54.840 -0.075 0.000 0.890 176 L CB -0.165 41.833 42.059 -0.101 0.000 1.103 176 L HN -0.012 nan 8.230 nan 0.000 0.468 177 Y N 1.288 121.566 120.300 -0.035 0.000 2.151 177 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 177 Y C 2.009 177.926 175.900 0.029 0.000 1.166 177 Y CA 1.309 59.397 58.100 -0.019 0.000 1.163 177 Y CB -0.082 38.350 38.460 -0.047 0.000 0.974 177 Y HN 0.117 nan 8.280 nan 0.000 0.511 178 R N -1.323 119.301 120.500 0.207 0.000 2.569 178 R HA 0.135 4.475 4.340 0.000 0.000 0.422 178 R C 1.491 177.851 176.300 0.099 0.000 0.980 178 R CA 0.693 56.876 56.100 0.139 0.000 1.164 178 R CB 0.214 30.592 30.300 0.131 0.000 1.520 178 R HN 0.180 nan 8.270 nan 0.000 0.567 179 S N -0.556 115.195 115.700 0.085 0.000 2.555 179 S HA 0.031 4.501 4.470 0.000 0.000 0.230 179 S C 0.750 175.381 174.600 0.051 0.000 0.978 179 S CA 0.107 58.343 58.200 0.059 0.000 0.934 179 S CB 0.356 63.580 63.200 0.040 0.000 0.766 179 S HN 0.087 nan 8.310 nan 0.000 0.533 180 V N 0.454 120.403 119.914 0.058 0.000 2.966 180 V HA 0.392 4.512 4.120 0.000 0.000 0.288 180 V C -2.050 174.079 176.094 0.060 0.000 1.380 180 V CA -0.966 61.365 62.300 0.051 0.000 0.966 180 V CB 2.145 33.993 31.823 0.043 0.000 1.115 180 V HN 0.282 nan 8.190 nan 0.000 0.436 181 K N 5.300 125.732 120.400 0.052 0.000 2.292 181 K HA 0.515 4.835 4.320 0.000 0.000 0.270 181 K C -0.456 176.175 176.600 0.051 0.000 1.062 181 K CA -0.346 55.974 56.287 0.055 0.000 0.916 181 K CB 1.650 34.179 32.500 0.048 0.000 1.166 181 K HN 0.712 nan 8.250 nan 0.000 0.458 182 E N 2.244 122.483 120.200 0.064 0.000 2.249 182 E HA 0.091 4.441 4.350 0.000 0.000 0.263 182 E C -0.964 175.676 176.600 0.067 0.000 0.950 182 E CA -0.757 55.677 56.400 0.058 0.000 0.827 182 E CB 1.512 31.254 29.700 0.069 0.000 1.220 182 E HN 0.400 nan 8.360 nan 0.000 0.411 183 E N 1.278 121.502 120.200 0.041 0.000 2.299 183 E HA 0.176 4.526 4.350 0.000 0.000 0.272 183 E C -1.537 175.123 176.600 0.100 0.000 1.043 183 E CA -0.090 56.336 56.400 0.042 0.000 0.895 183 E CB 0.691 30.385 29.700 -0.010 0.000 1.011 183 E HN 0.144 nan 8.360 nan 0.000 0.432 184 V N 7.835 127.835 119.914 0.143 0.000 2.462 184 V HA 0.320 4.440 4.120 0.000 0.000 0.288 184 V C -2.238 173.985 176.094 0.215 0.000 1.020 184 V CA -1.953 60.497 62.300 0.250 0.000 0.857 184 V CB 1.661 33.638 31.823 0.257 0.000 1.013 184 V HN 0.771 nan 8.190 nan 0.000 0.431 185 P HA 0.025 nan 4.420 nan 0.000 0.264 185 P C 0.608 178.051 177.300 0.238 0.000 1.183 185 P CA 0.308 63.510 63.100 0.170 0.000 0.763 185 P CB 0.884 32.636 31.700 0.087 0.000 0.807 186 E N 2.845 123.136 120.200 0.151 0.000 2.358 186 E HA -0.111 4.239 4.350 0.000 0.000 0.195 186 E C 0.387 177.063 176.600 0.126 0.000 1.010 186 E CA 0.462 56.935 56.400 0.123 0.000 0.856 186 E CB -0.200 29.548 29.700 0.080 0.000 0.795 186 E HN 0.577 nan 8.360 nan 0.000 0.504 187 E N 0.231 120.521 120.200 0.150 0.000 2.392 187 E HA 0.015 4.365 4.350 0.000 0.000 0.259 187 E C -0.580 176.134 176.600 0.190 0.000 1.108 187 E CA -0.383 56.101 56.400 0.139 0.000 0.916 187 E CB 0.536 30.309 29.700 0.122 0.000 0.989 187 E HN -0.087 nan 8.360 nan 0.000 0.432 188 D N 1.446 121.913 120.400 0.112 0.000 2.401 188 D HA 0.108 4.748 4.640 0.000 0.000 0.254 188 D C -1.342 175.039 176.300 0.135 0.000 1.192 188 D CA 0.377 54.413 54.000 0.059 0.000 0.885 188 D CB 0.071 40.882 40.800 0.019 0.000 1.147 188 D HN 0.427 nan 8.370 nan 0.000 0.478 189 Y N 0.221 120.513 120.300 -0.013 0.000 2.581 189 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 189 Y C -1.008 174.859 175.900 -0.055 0.000 1.108 189 Y CA -1.095 56.994 58.100 -0.019 0.000 1.033 189 Y CB 0.874 39.334 38.460 -0.000 0.000 1.318 189 Y HN 0.251 nan 8.280 nan 0.000 0.459 190 T N 0.683 115.257 114.554 0.034 0.000 2.887 190 T HA 0.823 5.173 4.350 0.000 0.000 0.292 190 T C -1.355 173.390 174.700 0.076 0.000 1.087 190 T CA -0.966 61.094 62.100 -0.066 0.000 1.009 190 T CB 1.916 70.752 68.868 -0.053 0.000 1.203 190 T HN 0.843 nan 8.240 nan 0.000 0.518 191 L N 1.420 122.659 121.223 0.028 0.000 2.370 191 L HA 0.615 4.955 4.340 0.000 0.000 0.266 191 L C -2.320 174.579 176.870 0.048 0.000 1.002 191 L CA -2.626 52.253 54.840 0.065 0.000 0.818 191 L CB 2.719 44.813 42.059 0.058 0.000 1.325 191 L HN 0.571 nan 8.230 nan 0.000 0.418 192 P HA 0.208 nan 4.420 nan 0.000 0.282 192 P C -0.605 176.722 177.300 0.046 0.000 1.262 192 P CA -0.057 63.070 63.100 0.046 0.000 0.773 192 P CB 0.845 32.574 31.700 0.048 0.000 0.879 193 I N 2.512 123.104 120.570 0.037 0.000 2.496 193 I HA 0.241 4.411 4.170 0.000 0.000 0.285 193 I C 1.522 177.660 176.117 0.035 0.000 1.080 193 I CA 0.851 62.173 61.300 0.037 0.000 1.404 193 I CB 0.235 38.255 38.000 0.032 0.000 1.403 193 I HN 0.751 nan 8.210 nan 0.000 0.539 194 G N 4.348 113.173 108.800 0.042 0.000 2.163 194 G HA2 -0.202 3.758 3.960 0.000 0.000 0.213 194 G HA3 -0.202 3.758 3.960 0.000 0.000 0.213 194 G C -0.116 174.824 174.900 0.067 0.000 0.991 194 G CA -0.531 44.600 45.100 0.051 0.000 0.653 194 G HN 0.483 nan 8.290 nan 0.000 0.518 195 K N 0.761 121.203 120.400 0.069 0.000 2.376 195 K HA 0.819 5.139 4.320 0.000 0.000 0.257 195 K C 0.471 177.125 176.600 0.091 0.000 0.939 195 K CA 0.374 56.708 56.287 0.078 0.000 0.809 195 K CB 1.588 34.128 32.500 0.066 0.000 1.121 195 K HN 0.643 nan 8.250 nan 0.000 0.425 196 A N 1.788 124.671 122.820 0.106 0.000 2.313 196 A HA 0.735 5.056 4.320 0.000 0.000 0.261 196 A C -0.614 177.025 177.584 0.091 0.000 1.090 196 A CA -0.163 51.940 52.037 0.109 0.000 0.807 196 A CB 0.470 19.545 19.000 0.126 0.000 1.055 196 A HN 0.693 nan 8.150 nan 0.000 0.492 197 A N 0.789 123.663 122.820 0.089 0.000 2.330 197 A HA 0.574 4.894 4.320 0.000 0.000 0.313 197 A C -0.596 177.027 177.584 0.065 0.000 1.124 197 A CA -0.509 51.577 52.037 0.081 0.000 0.774 197 A CB 0.753 19.809 19.000 0.094 0.000 1.198 197 A HN 0.854 nan 8.150 nan 0.000 0.465 198 L N 4.080 125.334 121.223 0.052 0.000 2.363 198 L HA 0.241 4.582 4.340 0.000 0.000 0.286 198 L C 1.006 177.894 176.870 0.030 0.000 1.106 198 L CA 0.190 55.052 54.840 0.038 0.000 0.859 198 L CB 0.278 42.355 42.059 0.030 0.000 1.223 198 L HN 0.832 nan 8.230 nan 0.000 0.446 199 R N 3.337 123.854 120.500 0.028 0.000 2.119 199 R HA 0.076 4.416 4.340 0.000 0.000 0.222 199 R C 0.461 176.766 176.300 0.009 0.000 1.088 199 R CA 0.403 56.515 56.100 0.020 0.000 0.984 199 R CB 0.325 30.637 30.300 0.021 0.000 0.884 199 R HN 0.519 nan 8.270 nan 0.000 0.447 200 R N 0.811 121.316 120.500 0.008 0.000 2.536 200 R HA 0.151 4.491 4.340 0.000 0.000 0.269 200 R C -1.454 174.848 176.300 0.003 0.000 1.113 200 R CA -0.296 55.805 56.100 0.003 0.000 0.948 200 R CB 1.661 31.961 30.300 -0.000 0.000 1.237 200 R HN -0.060 nan 8.270 nan 0.000 0.441 201 E N 1.311 121.512 120.200 0.002 0.000 2.313 201 E HA 0.545 4.895 4.350 0.000 0.000 0.272 201 E C -0.283 176.317 176.600 -0.000 0.000 1.038 201 E CA -0.442 55.960 56.400 0.002 0.000 0.863 201 E CB 1.847 31.548 29.700 0.002 0.000 1.060 201 E HN 0.725 nan 8.360 nan 0.000 0.402 202 G N 0.684 109.484 108.800 -0.000 0.000 2.660 202 G HA2 0.302 4.262 3.960 0.000 0.000 0.290 202 G HA3 0.302 4.262 3.960 0.000 0.000 0.290 202 G C -0.435 174.464 174.900 -0.002 0.000 1.432 202 G CA -0.662 44.436 45.100 -0.002 0.000 0.807 202 G HN 0.516 nan 8.290 nan 0.000 0.485 203 K N -1.544 118.855 120.400 -0.002 0.000 2.481 203 K HA 0.263 4.583 4.320 0.000 0.000 0.210 203 K C -0.281 176.318 176.600 -0.003 0.000 1.161 203 K CA -0.062 56.224 56.287 -0.002 0.000 1.023 203 K CB 0.991 33.491 32.500 -0.001 0.000 0.971 203 K HN 0.251 nan 8.250 nan 0.000 0.577 204 D N 0.998 121.397 120.400 -0.003 0.000 2.355 204 D HA 0.167 4.807 4.640 0.000 0.000 0.206 204 D C 0.283 176.579 176.300 -0.006 0.000 1.010 204 D CA 0.299 54.298 54.000 -0.002 0.000 0.875 204 D CB 1.134 41.933 40.800 -0.001 0.000 0.966 204 D HN 0.139 nan 8.370 nan 0.000 0.512 205 L N 0.285 121.503 121.223 -0.009 0.000 2.545 205 L HA 0.241 4.582 4.340 0.000 0.000 0.258 205 L C -1.485 175.374 176.870 -0.018 0.000 0.942 205 L CA -0.192 54.639 54.840 -0.015 0.000 0.855 205 L CB 2.611 44.660 42.059 -0.016 0.000 1.374 205 L HN -0.292 nan 8.230 nan 0.000 0.411 206 T N 4.741 119.281 114.554 -0.024 0.000 2.771 206 T HA 0.529 4.879 4.350 0.000 0.000 0.281 206 T C -0.317 174.365 174.700 -0.031 0.000 0.982 206 T CA -0.263 61.823 62.100 -0.024 0.000 0.978 206 T CB 1.016 69.868 68.868 -0.026 0.000 0.930 206 T HN 0.317 nan 8.240 nan 0.000 0.447 207 L N 4.775 125.983 121.223 -0.025 0.000 2.301 207 L HA 0.513 4.853 4.340 0.000 0.000 0.278 207 L C -0.257 176.599 176.870 -0.023 0.000 1.022 207 L CA -0.596 54.224 54.840 -0.032 0.000 0.854 207 L CB 0.743 42.784 42.059 -0.030 0.000 1.226 207 L HN 0.518 nan 8.230 nan 0.000 0.429 208 I N 3.471 124.022 120.570 -0.033 0.000 2.371 208 I HA 0.343 4.514 4.170 0.000 0.000 0.290 208 I C 0.243 176.358 176.117 -0.003 0.000 1.028 208 I CA -0.189 61.105 61.300 -0.011 0.000 1.345 208 I CB 0.783 38.757 38.000 -0.044 0.000 1.407 208 I HN 0.723 nan 8.210 nan 0.000 0.501 209 C N 4.743 124.074 119.300 0.051 0.000 3.272 209 C HA 0.855 5.315 4.460 0.000 0.000 0.363 209 C C -1.190 173.897 174.990 0.162 0.000 1.514 209 C CA -0.916 58.111 59.018 0.014 0.000 1.185 209 C CB 1.605 29.301 27.740 -0.072 0.000 1.716 209 C HN 0.865 nan 8.230 nan 0.000 0.440 210 Y N -1.940 118.360 120.300 -0.000 0.000 2.810 210 Y HA 0.644 5.194 4.550 0.000 0.000 0.355 210 Y C 0.497 176.376 175.900 -0.035 0.000 1.211 210 Y CA 0.150 58.244 58.100 -0.011 0.000 1.112 210 Y CB -0.131 38.326 38.460 -0.005 0.000 1.383 210 Y HN 2.537 nan 8.280 nan 0.000 0.458 211 G N 1.211 110.089 108.800 0.130 0.000 2.684 211 G HA2 -0.393 3.567 3.960 0.000 0.000 0.332 211 G HA3 -0.393 3.567 3.960 0.000 0.000 0.332 211 G C 0.936 175.779 174.900 -0.096 0.000 1.306 211 G CA 1.869 46.980 45.100 0.017 0.000 1.002 211 G HN 1.464 nan 8.290 nan 0.000 0.545 212 T N 0.838 115.321 114.554 -0.118 0.000 2.684 212 T HA -0.210 4.141 4.350 0.000 0.000 0.267 212 T C 2.519 177.152 174.700 -0.111 0.000 1.032 212 T CA 3.993 66.026 62.100 -0.112 0.000 1.155 212 T CB -0.735 68.079 68.868 -0.090 0.000 0.857 212 T HN 1.658 nan 8.240 nan 0.000 0.457 213 V N -1.229 118.588 119.914 -0.163 0.000 3.573 213 V HA 0.077 4.197 4.120 0.000 0.000 0.270 213 V C 2.076 178.107 176.094 -0.106 0.000 1.221 213 V CA 0.436 62.654 62.300 -0.137 0.000 1.163 213 V CB -0.859 30.854 31.823 -0.184 0.000 0.847 213 V HN 0.195 nan 8.190 nan 0.000 0.468 214 M N 0.998 120.542 119.600 -0.093 0.000 2.089 214 M HA -0.085 4.395 4.480 0.000 0.000 0.257 214 M C 0.286 176.562 176.300 -0.040 0.000 1.071 214 M CA 2.104 57.371 55.300 -0.056 0.000 1.096 214 M CB -2.804 29.776 32.600 -0.032 0.000 1.330 214 M HN 0.341 nan 8.290 nan 0.000 0.403 215 P HA -0.165 nan 4.420 nan 0.000 0.215 215 P C 1.268 178.552 177.300 -0.026 0.000 1.163 215 P CA 1.479 64.565 63.100 -0.023 0.000 0.894 215 P CB -0.077 31.612 31.700 -0.019 0.000 0.791 216 E N -0.987 119.191 120.200 -0.036 0.000 2.150 216 E HA -0.093 4.257 4.350 0.000 0.000 0.193 216 E C 1.990 178.565 176.600 -0.041 0.000 0.985 216 E CA 0.717 57.095 56.400 -0.037 0.000 0.814 216 E CB -1.162 28.510 29.700 -0.046 0.000 0.752 216 E HN 0.029 nan 8.360 nan 0.000 0.466 217 V N 0.662 120.547 119.914 -0.049 0.000 2.358 217 V HA -0.214 3.906 4.120 0.000 0.000 0.246 217 V C 2.186 178.261 176.094 -0.031 0.000 1.047 217 V CA 1.363 63.635 62.300 -0.047 0.000 1.035 217 V CB -0.458 31.331 31.823 -0.056 0.000 0.658 217 V HN 0.241 nan 8.190 nan 0.000 0.452 218 L N -0.317 120.891 121.223 -0.025 0.000 2.046 218 L HA -0.212 4.128 4.340 0.000 0.000 0.208 218 L C 2.652 179.514 176.870 -0.015 0.000 1.077 218 L CA 1.653 56.484 54.840 -0.016 0.000 0.747 218 L CB -0.602 41.451 42.059 -0.011 0.000 0.896 218 L HN 0.344 nan 8.230 nan 0.000 0.432 219 Q N 0.328 120.119 119.800 -0.016 0.000 2.167 219 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 219 Q C 2.126 178.117 176.000 -0.015 0.000 0.970 219 Q CA 1.817 57.612 55.803 -0.013 0.000 0.855 219 Q CB -0.204 28.527 28.738 -0.012 0.000 0.911 219 Q HN 0.427 nan 8.270 nan 0.000 0.438 220 A N 0.275 123.083 122.820 -0.020 0.000 1.877 220 A HA -0.042 4.278 4.320 0.000 0.000 0.216 220 A C 2.298 179.872 177.584 -0.017 0.000 1.186 220 A CA 1.879 53.903 52.037 -0.021 0.000 0.620 220 A CB -1.189 17.794 19.000 -0.029 0.000 0.822 220 A HN 0.504 nan 8.150 nan 0.000 0.443 221 A N -0.226 122.583 122.820 -0.017 0.000 1.933 221 A HA 0.149 4.469 4.320 0.000 0.000 0.218 221 A C 2.456 180.033 177.584 -0.010 0.000 1.175 221 A CA 2.067 54.096 52.037 -0.014 0.000 0.628 221 A CB -0.892 18.101 19.000 -0.012 0.000 0.814 221 A HN 1.042 nan 8.150 nan 0.000 0.444 222 A N -0.412 122.402 122.820 -0.010 0.000 1.930 222 A HA -0.105 4.215 4.320 0.000 0.000 0.217 222 A C 1.936 179.515 177.584 -0.007 0.000 1.175 222 A CA 1.559 53.591 52.037 -0.008 0.000 0.627 222 A CB -0.353 18.643 19.000 -0.007 0.000 0.815 222 A HN 0.451 nan 8.150 nan 0.000 0.443 223 E N 0.270 120.464 120.200 -0.008 0.000 2.072 223 E HA -0.129 4.221 4.350 0.000 0.000 0.191 223 E C 2.044 178.640 176.600 -0.007 0.000 0.985 223 E CA 0.900 57.295 56.400 -0.008 0.000 0.801 223 E CB -0.500 29.195 29.700 -0.009 0.000 0.750 223 E HN 0.672 nan 8.360 nan 0.000 0.452 224 L N 0.586 121.804 121.223 -0.009 0.000 2.083 224 L HA -0.150 4.190 4.340 0.000 0.000 0.209 224 L C 2.529 179.395 176.870 -0.006 0.000 1.083 224 L CA 1.043 55.878 54.840 -0.008 0.000 0.752 224 L CB -0.528 41.526 42.059 -0.009 0.000 0.899 224 L HN 0.062 nan 8.230 nan 0.000 0.433 225 A N 0.323 123.139 122.820 -0.006 0.000 1.933 225 A HA -0.222 4.098 4.320 0.000 0.000 0.218 225 A C 2.261 179.842 177.584 -0.004 0.000 1.175 225 A CA 1.622 53.656 52.037 -0.005 0.000 0.628 225 A CB -0.347 18.650 19.000 -0.005 0.000 0.814 225 A HN 0.340 nan 8.150 nan 0.000 0.444 226 K N -0.334 120.063 120.400 -0.004 0.000 2.281 226 K HA -0.030 4.290 4.320 0.000 0.000 0.203 226 K C 1.556 178.155 176.600 -0.003 0.000 1.046 226 K CA 1.013 57.298 56.287 -0.003 0.000 0.938 226 K CB -0.217 32.281 32.500 -0.003 0.000 0.737 226 K HN 0.444 nan 8.250 nan 0.000 0.458 227 A N 0.056 122.874 122.820 -0.003 0.000 2.387 227 A HA 0.335 4.655 4.320 0.000 0.000 0.234 227 A C 1.261 178.844 177.584 -0.003 0.000 1.253 227 A CA 0.445 52.480 52.037 -0.003 0.000 0.894 227 A CB -0.021 18.977 19.000 -0.003 0.000 0.963 227 A HN 0.341 nan 8.150 nan 0.000 0.508 228 G N -1.345 107.454 108.800 -0.003 0.000 2.179 228 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 228 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 228 G C 0.158 175.057 174.900 -0.002 0.000 0.977 228 G CA 0.203 45.302 45.100 -0.002 0.000 0.641 228 G HN 0.826 nan 8.290 nan 0.000 0.533 229 V N 2.029 121.941 119.914 -0.003 0.000 2.406 229 V HA 0.590 4.710 4.120 0.000 0.000 0.272 229 V C 0.842 176.934 176.094 -0.004 0.000 1.043 229 V CA 0.111 62.409 62.300 -0.003 0.000 0.915 229 V CB 1.585 33.406 31.823 -0.003 0.000 0.988 229 V HN 0.926 nan 8.190 nan 0.000 0.466 230 S N 4.349 120.047 115.700 -0.004 0.000 2.404 230 S HA 0.731 5.201 4.470 0.000 0.000 0.309 230 S C -0.049 174.548 174.600 -0.005 0.000 1.076 230 S CA -0.405 57.792 58.200 -0.004 0.000 1.095 230 S CB 1.095 64.293 63.200 -0.003 0.000 0.972 230 S HN 1.057 nan 8.310 nan 0.000 0.484 231 A N 2.767 125.583 122.820 -0.007 0.000 2.309 231 A HA 0.571 4.891 4.320 0.000 0.000 0.298 231 A C 0.119 177.698 177.584 -0.007 0.000 1.165 231 A CA -0.733 51.298 52.037 -0.009 0.000 0.821 231 A CB 0.451 19.444 19.000 -0.012 0.000 1.102 231 A HN 0.899 nan 8.150 nan 0.000 0.500 232 E N 2.034 122.230 120.200 -0.007 0.000 2.146 232 E HA 0.475 4.825 4.350 0.000 0.000 0.282 232 E C -1.303 175.295 176.600 -0.002 0.000 0.989 232 E CA -0.406 55.992 56.400 -0.003 0.000 0.799 232 E CB 1.002 30.701 29.700 -0.002 0.000 1.088 232 E HN 0.370 nan 8.360 nan 0.000 0.397 233 V N 6.184 126.099 119.914 0.002 0.000 2.350 233 V HA 0.253 4.373 4.120 0.000 0.000 0.276 233 V C -0.513 175.591 176.094 0.018 0.000 1.028 233 V CA -0.721 61.582 62.300 0.004 0.000 0.860 233 V CB 1.062 32.886 31.823 0.001 0.000 0.990 233 V HN 0.590 nan 8.190 nan 0.000 0.453 234 L N 4.910 126.148 121.223 0.025 0.000 2.318 234 L HA 0.555 4.896 4.340 0.000 0.000 0.277 234 L C -0.307 176.605 176.870 0.069 0.000 1.008 234 L CA -0.147 54.720 54.840 0.046 0.000 0.846 234 L CB 1.325 43.413 42.059 0.047 0.000 1.220 234 L HN 0.630 nan 8.230 nan 0.000 0.423 235 D N 4.211 124.657 120.400 0.077 0.000 2.352 235 D HA 0.115 4.755 4.640 0.000 0.000 0.245 235 D C 1.136 177.511 176.300 0.126 0.000 1.224 235 D CA 0.056 54.117 54.000 0.103 0.000 0.879 235 D CB 0.830 41.680 40.800 0.084 0.000 1.057 235 D HN 0.593 nan 8.370 nan 0.000 0.491 236 L N 3.938 125.264 121.223 0.171 0.000 2.083 236 L HA -0.158 4.183 4.340 0.000 0.000 0.209 236 L C 2.114 179.043 176.870 0.099 0.000 1.083 236 L CA 0.607 55.545 54.840 0.163 0.000 0.752 236 L CB -0.271 41.912 42.059 0.208 0.000 0.899 236 L HN 0.567 nan 8.230 nan 0.000 0.433 237 R N -1.981 118.559 120.500 0.067 0.000 1.200 237 R HA -0.207 4.133 4.340 0.000 0.000 0.019 237 R C 0.558 176.803 176.300 -0.092 0.000 0.961 237 R CA 2.054 58.153 56.100 -0.001 0.000 1.980 237 R CB -1.936 28.383 30.300 0.031 0.000 0.141 237 R HN 0.276 nan 8.270 nan 0.000 0.730 238 T N 2.097 116.626 114.554 -0.042 0.000 2.743 238 T HA 0.453 4.803 4.350 0.000 0.000 0.293 238 T C 1.270 175.907 174.700 -0.106 0.000 0.945 238 T CA -0.274 61.785 62.100 -0.069 0.000 1.030 238 T CB 1.190 70.066 68.868 0.013 0.000 0.912 238 T HN 0.195 nan 8.240 nan 0.000 0.483 239 L N 2.117 123.147 121.223 -0.322 0.000 2.477 239 L HA 0.398 4.738 4.340 0.000 0.000 0.220 239 L C 0.498 177.252 176.870 -0.193 0.000 1.106 239 L CA 0.273 54.711 54.840 -0.670 0.000 0.851 239 L CB 0.016 41.284 42.059 -1.319 0.000 0.994 239 L HN 0.482 nan 8.230 nan 0.000 0.462 240 M N 1.254 120.834 119.600 -0.033 0.000 2.265 240 M HA 0.421 4.901 4.480 0.000 0.000 0.251 240 M C -3.020 173.314 176.300 0.055 0.000 1.005 240 M CA -2.167 53.194 55.300 0.101 0.000 0.998 240 M CB 1.869 34.516 32.600 0.078 0.000 2.070 240 M HN -0.327 nan 8.290 nan 0.000 0.476 241 P HA 0.290 nan 4.420 nan 0.000 0.286 241 P C -0.775 176.608 177.300 0.138 0.000 1.269 241 P CA -0.135 63.011 63.100 0.077 0.000 0.787 241 P CB 0.290 31.985 31.700 -0.008 0.000 0.920 242 W N 2.533 123.893 121.300 0.100 0.000 2.215 242 W HA 0.268 4.928 4.660 0.000 0.000 0.342 242 W C -0.141 176.460 176.519 0.137 0.000 1.237 242 W CA -0.550 56.875 57.345 0.132 0.000 1.283 242 W CB -0.344 29.292 29.460 0.293 0.000 1.131 242 W HN 0.312 nan 8.180 nan 0.000 0.606 243 D N 2.089 122.691 120.400 0.336 0.000 2.482 243 D HA -0.104 4.536 4.640 0.000 0.000 0.244 243 D C 0.971 177.363 176.300 0.153 0.000 1.242 243 D CA 0.090 54.197 54.000 0.180 0.000 1.097 243 D CB -0.612 40.296 40.800 0.180 0.000 1.109 243 D HN 0.401 nan 8.370 nan 0.000 0.510 244 Y N 3.086 123.225 120.300 -0.269 0.000 2.114 244 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 244 Y C 1.853 177.714 175.900 -0.064 0.000 1.165 244 Y CA 1.687 59.569 58.100 -0.363 0.000 1.148 244 Y CB 0.357 38.514 38.460 -0.506 0.000 0.972 244 Y HN 0.261 nan 8.280 nan 0.000 0.504 245 E N 0.344 120.601 120.200 0.096 0.000 2.058 245 E HA -0.250 4.100 4.350 0.000 0.000 0.194 245 E C 2.454 179.053 176.600 -0.001 0.000 0.997 245 E CA 1.238 57.671 56.400 0.055 0.000 0.801 245 E CB -0.947 28.803 29.700 0.082 0.000 0.746 245 E HN 0.590 nan 8.360 nan 0.000 0.450 246 A N 1.125 123.967 122.820 0.038 0.000 1.883 246 A HA -0.170 4.151 4.320 0.000 0.000 0.217 246 A C 2.679 180.280 177.584 0.029 0.000 1.186 246 A CA 1.793 53.857 52.037 0.045 0.000 0.624 246 A CB -0.817 18.230 19.000 0.079 0.000 0.822 246 A HN 0.143 nan 8.150 nan 0.000 0.444 247 V N -0.062 119.881 119.914 0.048 0.000 2.261 247 V HA -0.288 3.832 4.120 0.000 0.000 0.246 247 V C 2.690 178.748 176.094 -0.059 0.000 1.047 247 V CA 2.119 64.440 62.300 0.035 0.000 1.015 247 V CB -0.642 31.281 31.823 0.167 0.000 0.642 247 V HN 0.516 nan 8.190 nan 0.000 0.446 248 M N -0.011 119.484 119.600 -0.175 0.000 2.229 248 M HA -0.097 4.383 4.480 0.000 0.000 0.264 248 M C 1.983 178.234 176.300 -0.082 0.000 1.063 248 M CA 1.361 56.550 55.300 -0.186 0.000 1.114 248 M CB -1.752 30.643 32.600 -0.341 0.000 1.387 248 M HN 0.381 nan 8.290 nan 0.000 0.420 249 N N 0.193 118.861 118.700 -0.052 0.000 2.084 249 N HA -0.112 4.628 4.740 0.000 0.000 0.190 249 N C 1.948 177.449 175.510 -0.015 0.000 1.030 249 N CA 1.602 54.640 53.050 -0.019 0.000 0.849 249 N CB -0.498 37.988 38.487 -0.002 0.000 1.012 249 N HN 0.311 nan 8.380 nan 0.000 0.423 250 S N 0.234 115.926 115.700 -0.013 0.000 2.356 250 S HA -0.060 4.410 4.470 0.000 0.000 0.223 250 S C 2.064 176.653 174.600 -0.018 0.000 1.032 250 S CA 1.058 59.253 58.200 -0.009 0.000 1.005 250 S CB -0.359 62.839 63.200 -0.003 0.000 0.867 250 S HN 0.075 nan 8.310 nan 0.000 0.449 251 V N 2.304 122.201 119.914 -0.029 0.000 2.343 251 V HA -0.145 3.975 4.120 0.000 0.000 0.247 251 V C 2.887 178.965 176.094 -0.027 0.000 1.051 251 V CA 1.792 64.071 62.300 -0.034 0.000 1.036 251 V CB -1.425 30.369 31.823 -0.048 0.000 0.654 251 V HN 0.621 nan 8.190 nan 0.000 0.451 252 A N -0.319 122.486 122.820 -0.025 0.000 1.908 252 A HA -0.280 4.040 4.320 0.000 0.000 0.218 252 A C 2.368 179.947 177.584 -0.009 0.000 1.181 252 A CA 2.261 54.289 52.037 -0.015 0.000 0.627 252 A CB -0.485 18.508 19.000 -0.011 0.000 0.818 252 A HN 0.519 nan 8.150 nan 0.000 0.445 253 K N -0.518 119.877 120.400 -0.009 0.000 1.984 253 K HA -0.163 4.158 4.320 0.000 0.000 0.209 253 K C 2.245 178.842 176.600 -0.005 0.000 1.046 253 K CA 2.168 58.452 56.287 -0.005 0.000 0.934 253 K CB -0.442 32.056 32.500 -0.003 0.000 0.717 253 K HN 0.610 nan 8.250 nan 0.000 0.438 254 T N -3.180 111.369 114.554 -0.009 0.000 2.942 254 T HA 0.079 4.429 4.350 0.000 0.000 0.265 254 T C 1.596 176.290 174.700 -0.009 0.000 1.062 254 T CA 1.302 63.396 62.100 -0.009 0.000 1.139 254 T CB -0.267 68.594 68.868 -0.013 0.000 0.883 254 T HN 0.505 nan 8.240 nan 0.000 0.468 255 G N 2.453 111.244 108.800 -0.014 0.000 2.212 255 G HA2 -0.271 3.689 3.960 0.000 0.000 0.266 255 G HA3 -0.271 3.689 3.960 0.000 0.000 0.266 255 G C 0.226 175.110 174.900 -0.027 0.000 0.978 255 G CA 0.309 45.400 45.100 -0.015 0.000 0.632 255 G HN 0.969 nan 8.290 nan 0.000 0.537 256 R N -0.851 119.631 120.500 -0.030 0.000 2.621 256 R HA 0.814 5.154 4.340 0.000 0.000 0.284 256 R C -1.628 174.642 176.300 -0.051 0.000 0.998 256 R CA -0.658 55.414 56.100 -0.046 0.000 0.895 256 R CB 2.371 32.653 30.300 -0.031 0.000 1.195 256 R HN 0.755 nan 8.270 nan 0.000 0.450 257 V N 2.040 121.912 119.914 -0.069 0.000 2.808 257 V HA 0.563 4.683 4.120 0.000 0.000 0.308 257 V C -1.447 174.597 176.094 -0.082 0.000 1.099 257 V CA -0.684 61.574 62.300 -0.070 0.000 0.920 257 V CB 2.453 34.232 31.823 -0.073 0.000 1.014 257 V HN 0.612 nan 8.190 nan 0.000 0.425 258 V N 7.243 127.112 119.914 -0.075 0.000 2.487 258 V HA 0.569 4.689 4.120 0.000 0.000 0.298 258 V C -0.755 175.286 176.094 -0.088 0.000 1.028 258 V CA -0.576 61.674 62.300 -0.083 0.000 0.860 258 V CB 1.649 33.430 31.823 -0.070 0.000 0.991 258 V HN 0.746 nan 8.190 nan 0.000 0.427 259 L N 5.917 127.075 121.223 -0.107 0.000 2.307 259 L HA 0.720 5.060 4.340 0.000 0.000 0.284 259 L C -0.262 176.536 176.870 -0.121 0.000 1.023 259 L CA -0.237 54.535 54.840 -0.114 0.000 0.810 259 L CB 1.764 43.733 42.059 -0.149 0.000 1.231 259 L HN 0.385 nan 8.230 nan 0.000 0.423 260 V N 1.411 121.251 119.914 -0.123 0.000 2.680 260 V HA 0.903 5.023 4.120 0.000 0.000 0.309 260 V C -0.196 175.761 176.094 -0.228 0.000 1.052 260 V CA -0.453 61.752 62.300 -0.159 0.000 0.908 260 V CB 1.839 33.574 31.823 -0.146 0.000 1.001 260 V HN 0.806 nan 8.190 nan 0.000 0.431 261 S N 1.197 116.753 115.700 -0.240 0.000 2.578 261 S HA 0.313 4.783 4.470 0.000 0.000 0.272 261 S C -0.627 173.852 174.600 -0.202 0.000 1.145 261 S CA -0.019 57.998 58.200 -0.303 0.000 0.835 261 S CB 2.078 65.148 63.200 -0.217 0.000 1.104 261 S HN 0.987 nan 8.310 nan 0.000 0.458 262 D N 1.551 121.866 120.400 -0.142 0.000 2.363 262 D HA 0.293 4.933 4.640 0.000 0.000 0.214 262 D C 0.662 177.021 176.300 0.099 0.000 1.093 262 D CA 0.055 54.041 54.000 -0.023 0.000 0.837 262 D CB 0.157 41.000 40.800 0.072 0.000 0.948 262 D HN 0.634 nan 8.370 nan 0.000 0.507 263 A N 1.313 124.163 122.820 0.049 0.000 2.351 263 A HA 0.494 4.814 4.320 0.000 0.000 0.257 263 A C -2.407 175.215 177.584 0.063 0.000 1.087 263 A CA -1.174 50.920 52.037 0.095 0.000 0.798 263 A CB -0.004 19.051 19.000 0.091 0.000 1.033 263 A HN 0.005 nan 8.150 nan 0.000 0.488 264 P HA 0.007 nan 4.420 nan 0.000 0.265 264 P C 0.914 178.230 177.300 0.026 0.000 1.187 264 P CA -0.028 63.124 63.100 0.086 0.000 0.766 264 P CB 0.457 32.221 31.700 0.107 0.000 0.820 265 R N 2.704 123.214 120.500 0.017 0.000 2.082 265 R HA -0.166 4.174 4.340 0.000 0.000 0.234 265 R C 0.244 176.534 176.300 -0.016 0.000 1.136 265 R CA 1.348 57.442 56.100 -0.010 0.000 0.935 265 R CB -0.712 29.596 30.300 0.013 0.000 0.842 265 R HN 0.593 nan 8.270 nan 0.000 0.430 266 H N -0.340 118.703 119.070 -0.044 0.000 3.107 266 H HA 0.091 4.647 4.556 0.000 0.000 0.301 266 H C 0.431 175.713 175.328 -0.077 0.000 0.981 266 H CA 0.947 56.963 56.048 -0.053 0.000 1.443 266 H CB 0.693 30.430 29.762 -0.041 0.000 1.479 266 H HN 0.540 nan 8.280 nan 0.000 0.564 267 A N 2.637 125.420 122.820 -0.063 0.000 2.832 267 A HA -0.231 4.089 4.320 0.000 0.000 0.280 267 A C 1.081 178.609 177.584 -0.094 0.000 1.464 267 A CA 0.775 52.759 52.037 -0.088 0.000 0.804 267 A CB -2.201 16.741 19.000 -0.097 0.000 1.020 267 A HN 0.799 nan 8.150 nan 0.000 0.563 268 S N -1.699 113.955 115.700 -0.078 0.000 2.681 268 S HA 0.670 5.140 4.470 0.000 0.000 0.270 268 S C 0.777 175.369 174.600 -0.014 0.000 1.209 268 S CA 0.105 58.283 58.200 -0.038 0.000 0.988 268 S CB 0.655 63.842 63.200 -0.023 0.000 1.006 268 S HN 1.350 nan 8.310 nan 0.000 0.558 269 F N 1.546 121.446 119.950 -0.084 0.000 2.134 269 F HA -0.081 4.447 4.527 0.000 0.000 0.299 269 F C 2.124 177.829 175.800 -0.159 0.000 1.097 269 F CA 1.871 59.802 58.000 -0.115 0.000 1.264 269 F CB -0.886 38.045 39.000 -0.116 0.000 1.001 269 F HN 0.456 nan 8.300 nan 0.000 0.479 270 V N -2.194 117.545 119.914 -0.291 0.000 2.594 270 V HA -0.170 3.950 4.120 0.000 0.000 0.253 270 V C 2.178 178.043 176.094 -0.382 0.000 1.069 270 V CA 2.002 64.053 62.300 -0.415 0.000 1.082 270 V CB -1.386 30.332 31.823 -0.175 0.000 0.680 270 V HN 0.330 nan 8.190 nan 0.000 0.469 271 S N 0.419 115.955 115.700 -0.273 0.000 2.383 271 S HA -0.163 4.307 4.470 0.000 0.000 0.227 271 S C 1.907 176.360 174.600 -0.244 0.000 1.026 271 S CA 1.753 59.819 58.200 -0.224 0.000 0.981 271 S CB -0.332 62.764 63.200 -0.175 0.000 0.818 271 S HN 0.795 nan 8.310 nan 0.000 0.472 272 E N 1.543 121.560 120.200 -0.305 0.000 2.051 272 E HA -0.094 4.256 4.350 0.000 0.000 0.192 272 E C 1.884 178.274 176.600 -0.349 0.000 0.991 272 E CA 1.245 57.490 56.400 -0.259 0.000 0.799 272 E CB -0.492 29.070 29.700 -0.229 0.000 0.748 272 E HN 0.257 nan 8.360 nan 0.000 0.449 273 V N 1.005 120.491 119.914 -0.713 0.000 2.343 273 V HA -0.249 3.871 4.120 0.000 0.000 0.247 273 V C 2.424 178.313 176.094 -0.342 0.000 1.051 273 V CA 1.831 63.675 62.300 -0.760 0.000 1.036 273 V CB -1.094 30.085 31.823 -1.074 0.000 0.654 273 V HN 0.448 nan 8.190 nan 0.000 0.451 274 A N 0.186 122.825 122.820 -0.302 0.000 1.883 274 A HA -0.152 4.168 4.320 0.000 0.000 0.217 274 A C 2.427 179.941 177.584 -0.117 0.000 1.186 274 A CA 2.242 54.166 52.037 -0.188 0.000 0.624 274 A CB -0.865 18.026 19.000 -0.183 0.000 0.822 274 A HN 0.585 nan 8.150 nan 0.000 0.444 275 A N -1.289 121.467 122.820 -0.106 0.000 1.972 275 A HA -0.055 4.265 4.320 0.000 0.000 0.219 275 A C 2.256 179.844 177.584 0.007 0.000 1.169 275 A CA 2.203 54.212 52.037 -0.048 0.000 0.635 275 A CB -1.072 17.904 19.000 -0.040 0.000 0.810 275 A HN 0.439 nan 8.150 nan 0.000 0.446 276 T N 0.058 114.637 114.554 0.042 0.000 2.857 276 T HA 0.018 4.368 4.350 0.000 0.000 0.266 276 T C 1.748 176.523 174.700 0.125 0.000 1.048 276 T CA 1.219 63.413 62.100 0.157 0.000 1.139 276 T CB -0.310 68.776 68.868 0.363 0.000 0.874 276 T HN 0.431 nan 8.240 nan 0.000 0.455 277 I N 1.357 121.954 120.570 0.046 0.000 2.252 277 I HA -0.140 4.030 4.170 0.000 0.000 0.245 277 I C 2.889 179.007 176.117 0.001 0.000 1.102 277 I CA 1.008 62.311 61.300 0.005 0.000 1.385 277 I CB -0.404 37.567 38.000 -0.048 0.000 1.064 277 I HN 0.186 nan 8.210 nan 0.000 0.414 278 A N 0.273 123.086 122.820 -0.011 0.000 1.898 278 A HA -0.254 4.066 4.320 0.000 0.000 0.216 278 A C 2.302 179.892 177.584 0.010 0.000 1.181 278 A CA 1.878 53.906 52.037 -0.014 0.000 0.620 278 A CB -0.568 18.414 19.000 -0.030 0.000 0.819 278 A HN 0.499 nan 8.150 nan 0.000 0.442 279 E N -0.602 119.616 120.200 0.031 0.000 2.107 279 E HA -0.187 4.163 4.350 0.000 0.000 0.191 279 E C 0.817 177.451 176.600 0.057 0.000 0.982 279 E CA 1.387 57.813 56.400 0.043 0.000 0.809 279 E CB 0.018 29.752 29.700 0.057 0.000 0.756 279 E HN 0.534 nan 8.360 nan 0.000 0.459 280 D N -0.469 119.979 120.400 0.080 0.000 2.338 280 D HA 0.082 4.722 4.640 0.000 0.000 0.208 280 D C 0.924 177.262 176.300 0.063 0.000 0.997 280 D CA 0.502 54.561 54.000 0.098 0.000 0.880 280 D CB 0.495 41.412 40.800 0.194 0.000 0.980 280 D HN 0.188 nan 8.370 nan 0.000 0.509 281 L N 1.050 122.294 121.223 0.035 0.000 3.202 281 L HA 0.229 4.569 4.340 0.000 0.000 0.278 281 L C 1.276 178.147 176.870 0.002 0.000 1.268 281 L CA -0.116 54.732 54.840 0.013 0.000 1.034 281 L CB 0.731 42.785 42.059 -0.007 0.000 1.407 281 L HN -0.057 nan 8.230 nan 0.000 0.581 282 L N 1.589 122.816 121.223 0.006 0.000 2.051 282 L HA -0.265 4.075 4.340 0.000 0.000 0.214 282 L C 2.336 179.207 176.870 0.001 0.000 1.076 282 L CA 2.416 57.256 54.840 -0.001 0.000 0.758 282 L CB -0.371 41.691 42.059 0.004 0.000 0.890 282 L HN 0.535 nan 8.230 nan 0.000 0.433 283 D N -1.560 118.844 120.400 0.007 0.000 2.310 283 D HA -0.219 4.421 4.640 0.000 0.000 0.212 283 D C 1.602 177.906 176.300 0.007 0.000 0.965 283 D CA 0.981 54.987 54.000 0.009 0.000 0.879 283 D CB -0.196 40.612 40.800 0.012 0.000 0.921 283 D HN 0.380 nan 8.370 nan 0.000 0.510 284 M N 0.125 119.726 119.600 0.001 0.000 2.382 284 M HA 0.251 4.731 4.480 0.000 0.000 0.247 284 M C 0.573 176.868 176.300 -0.009 0.000 1.104 284 M CA -0.139 55.159 55.300 -0.002 0.000 1.030 284 M CB 0.216 32.813 32.600 -0.006 0.000 1.424 284 M HN -0.051 nan 8.290 nan 0.000 0.486 285 L N 1.013 122.227 121.223 -0.015 0.000 2.319 285 L HA 0.175 4.515 4.340 0.000 0.000 0.280 285 L C 1.094 177.956 176.870 -0.013 0.000 1.099 285 L CA -0.191 54.631 54.840 -0.031 0.000 0.828 285 L CB 0.871 42.898 42.059 -0.054 0.000 1.150 285 L HN 0.174 nan 8.230 nan 0.000 0.442 286 L N 3.320 124.537 121.223 -0.010 0.000 2.590 286 L HA 0.403 4.743 4.340 0.000 0.000 0.227 286 L C 0.594 177.498 176.870 0.056 0.000 1.099 286 L CA 0.074 54.938 54.840 0.041 0.000 0.872 286 L CB 0.244 42.328 42.059 0.042 0.000 1.088 286 L HN 0.727 nan 8.230 nan 0.000 0.479 287 A N -0.601 122.151 122.820 -0.114 0.000 2.606 287 A HA 0.720 5.040 4.320 0.000 0.000 0.293 287 A C -2.781 174.529 177.584 -0.456 0.000 1.082 287 A CA -1.086 50.692 52.037 -0.433 0.000 0.685 287 A CB 0.887 19.748 19.000 -0.231 0.000 1.284 287 A HN -0.220 nan 8.150 nan 0.000 0.408 288 P HA 0.312 nan 4.420 nan 0.000 0.271 288 P C -2.581 174.576 177.300 -0.238 0.000 1.216 288 P CA -0.878 61.998 63.100 -0.373 0.000 0.776 288 P CB 0.041 31.518 31.700 -0.372 0.000 0.881 289 P HA 0.154 nan 4.420 nan 0.000 0.271 289 P C -0.595 176.625 177.300 -0.133 0.000 1.233 289 P CA 0.547 63.564 63.100 -0.138 0.000 0.764 289 P CB 0.437 32.063 31.700 -0.123 0.000 0.825 290 I N 4.571 125.068 120.570 -0.122 0.000 2.377 290 I HA 0.352 4.522 4.170 0.000 0.000 0.293 290 I C 0.942 176.994 176.117 -0.109 0.000 0.987 290 I CA -0.855 60.380 61.300 -0.108 0.000 1.185 290 I CB 1.586 39.531 38.000 -0.092 0.000 1.341 290 I HN 0.130 nan 8.210 nan 0.000 0.455 291 R N 4.940 125.374 120.500 -0.109 0.000 2.338 291 R HA 0.594 4.934 4.340 0.000 0.000 0.317 291 R C -1.211 175.018 176.300 -0.119 0.000 0.968 291 R CA -0.668 55.360 56.100 -0.121 0.000 0.849 291 R CB 2.064 32.285 30.300 -0.132 0.000 1.128 291 R HN 0.340 nan 8.270 nan 0.000 0.448 292 V N 3.615 123.449 119.914 -0.134 0.000 2.334 292 V HA 0.385 4.505 4.120 0.000 0.000 0.281 292 V C 0.238 176.210 176.094 -0.204 0.000 1.016 292 V CA -0.395 61.810 62.300 -0.158 0.000 0.832 292 V CB 1.204 32.942 31.823 -0.142 0.000 0.999 292 V HN 1.011 nan 8.190 nan 0.000 0.439 293 T N 1.591 115.988 114.554 -0.262 0.000 2.716 293 T HA 0.740 5.090 4.350 0.000 0.000 0.286 293 T C 0.319 174.712 174.700 -0.512 0.000 1.052 293 T CA -0.254 61.672 62.100 -0.290 0.000 1.024 293 T CB 1.502 70.255 68.868 -0.193 0.000 1.349 293 T HN 0.774 nan 8.240 nan 0.000 0.525 294 G N -0.193 108.333 108.800 -0.457 0.000 2.569 294 G HA2 0.487 4.448 3.960 0.000 0.000 0.249 294 G HA3 0.487 4.448 3.960 0.000 0.000 0.249 294 G C -0.604 173.813 174.900 -0.805 0.000 1.216 294 G CA -0.593 43.979 45.100 -0.880 0.000 0.845 294 G HN 0.469 nan 8.290 nan 0.000 0.568 295 F N -0.714 118.719 119.950 -0.862 0.000 2.435 295 F HA 0.172 4.699 4.527 0.000 0.000 0.316 295 F C 1.219 176.996 175.800 -0.038 0.000 1.220 295 F CA -0.608 57.200 58.000 -0.320 0.000 1.241 295 F CB 0.622 39.458 39.000 -0.273 0.000 1.234 295 F HN 0.271 nan 8.300 nan 0.000 0.569 296 D N 0.939 121.468 120.400 0.215 0.000 2.845 296 D HA 0.103 4.744 4.640 0.000 0.000 0.235 296 D C 0.133 176.504 176.300 0.117 0.000 1.158 296 D CA 0.299 54.381 54.000 0.137 0.000 0.990 296 D CB -0.280 40.561 40.800 0.069 0.000 1.094 296 D HN 0.586 nan 8.370 nan 0.000 0.486 297 T N -2.799 111.872 114.554 0.196 0.000 2.864 297 T HA 0.586 4.936 4.350 0.000 0.000 0.299 297 T C -2.922 171.815 174.700 0.063 0.000 1.166 297 T CA -2.019 60.156 62.100 0.125 0.000 1.007 297 T CB 2.170 71.130 68.868 0.154 0.000 1.219 297 T HN -0.266 nan 8.240 nan 0.000 0.506 298 P HA 0.217 nan 4.420 nan 0.000 0.272 298 P C -1.161 175.918 177.300 -0.369 0.000 1.240 298 P CA -0.428 62.525 63.100 -0.245 0.000 0.791 298 P CB 0.073 31.551 31.700 -0.370 0.000 0.978 299 Y N 3.707 123.662 120.300 -0.575 0.000 2.605 299 Y HA 0.130 4.680 4.550 0.000 0.000 0.336 299 Y C -1.882 173.807 175.900 -0.352 0.000 1.111 299 Y CA -1.754 55.962 58.100 -0.640 0.000 1.422 299 Y CB -0.102 38.055 38.460 -0.505 0.000 1.193 299 Y HN 0.253 nan 8.280 nan 0.000 0.526 300 P HA -0.001 nan 4.420 nan 0.000 0.284 300 P C -0.421 177.029 177.300 0.251 0.000 1.253 300 P CA -0.032 63.125 63.100 0.094 0.000 0.800 300 P CB 1.407 33.124 31.700 0.028 0.000 0.961 301 Y N 4.074 124.486 120.300 0.186 0.000 2.177 301 Y HA 0.047 4.597 4.550 0.000 0.000 0.291 301 Y C 2.567 178.536 175.900 0.116 0.000 1.117 301 Y CA 2.017 60.212 58.100 0.158 0.000 1.114 301 Y CB -1.051 37.473 38.460 0.107 0.000 1.017 301 Y HN 0.435 nan 8.280 nan 0.000 0.505 302 A N 0.255 123.081 122.820 0.009 0.000 1.883 302 A HA -0.239 4.081 4.320 0.000 0.000 0.217 302 A C 1.698 179.235 177.584 -0.079 0.000 1.186 302 A CA 2.062 54.047 52.037 -0.087 0.000 0.624 302 A CB -0.735 18.292 19.000 0.045 0.000 0.822 302 A HN 0.607 nan 8.150 nan 0.000 0.444 303 Q N 0.027 119.825 119.800 -0.004 0.000 2.217 303 Q HA 0.104 4.444 4.340 0.000 0.000 0.226 303 Q C 0.935 176.956 176.000 0.036 0.000 0.875 303 Q CA 0.105 55.919 55.803 0.019 0.000 0.974 303 Q CB 0.223 28.991 28.738 0.051 0.000 1.079 303 Q HN 0.642 nan 8.270 nan 0.000 0.463 304 D N 1.446 121.854 120.400 0.014 0.000 2.133 304 D HA -0.236 4.405 4.640 0.000 0.000 0.195 304 D C 1.148 177.515 176.300 0.111 0.000 0.997 304 D CA 1.226 55.289 54.000 0.105 0.000 0.840 304 D CB 0.430 41.298 40.800 0.114 0.000 0.947 304 D HN 0.246 nan 8.370 nan 0.000 0.452 305 K N -0.408 120.024 120.400 0.054 0.000 2.152 305 K HA -0.101 4.219 4.320 0.000 0.000 0.206 305 K C 2.227 178.862 176.600 0.057 0.000 1.048 305 K CA 0.718 57.035 56.287 0.049 0.000 0.933 305 K CB 0.070 32.582 32.500 0.020 0.000 0.721 305 K HN 0.273 nan 8.250 nan 0.000 0.447 306 L N -1.353 119.915 121.223 0.075 0.000 2.408 306 L HA -0.020 4.320 4.340 0.000 0.000 0.215 306 L C 2.134 179.080 176.870 0.128 0.000 1.081 306 L CA 0.167 55.066 54.840 0.098 0.000 0.840 306 L CB -0.307 41.818 42.059 0.110 0.000 1.002 306 L HN 0.095 nan 8.230 nan 0.000 0.468 307 Y N 1.505 121.792 120.300 -0.021 0.000 2.114 307 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 307 Y C 1.162 176.887 175.900 -0.292 0.000 1.143 307 Y CA 0.593 58.593 58.100 -0.167 0.000 1.135 307 Y CB -0.039 38.150 38.460 -0.453 0.000 0.980 307 Y HN 0.032 nan 8.280 nan 0.000 0.499 308 L N 3.386 124.660 121.223 0.084 0.000 2.513 308 L HA 0.209 4.549 4.340 0.000 0.000 0.272 308 L C -2.529 174.276 176.870 -0.108 0.000 1.187 308 L CA -1.712 53.153 54.840 0.042 0.000 0.895 308 L CB -0.074 42.068 42.059 0.138 0.000 1.147 308 L HN -0.020 nan 8.230 nan 0.000 0.483 309 P HA 0.038 nan 4.420 nan 0.000 0.260 309 P C -0.804 176.437 177.300 -0.098 0.000 1.172 309 P CA 0.181 63.168 63.100 -0.189 0.000 0.760 309 P CB 0.173 31.752 31.700 -0.202 0.000 0.773 310 T N -0.785 113.725 114.554 -0.073 0.000 2.881 310 T HA 0.194 4.544 4.350 0.000 0.000 0.278 310 T C 1.348 176.024 174.700 -0.041 0.000 0.982 310 T CA -0.778 61.299 62.100 -0.039 0.000 0.989 310 T CB 0.432 69.289 68.868 -0.018 0.000 1.058 310 T HN 0.000 nan 8.240 nan 0.000 0.529 311 V N 1.408 121.305 119.914 -0.029 0.000 2.287 311 V HA -0.198 3.922 4.120 0.000 0.000 0.248 311 V C 3.004 179.083 176.094 -0.026 0.000 1.053 311 V CA 2.533 64.817 62.300 -0.028 0.000 1.027 311 V CB -1.522 30.289 31.823 -0.019 0.000 0.646 311 V HN 1.099 nan 8.190 nan 0.000 0.447 312 T N -0.327 114.216 114.554 -0.019 0.000 2.684 312 T HA -0.286 4.064 4.350 0.000 0.000 0.267 312 T C 2.051 176.740 174.700 -0.019 0.000 1.036 312 T CA 2.071 64.162 62.100 -0.015 0.000 1.148 312 T CB -0.296 68.567 68.868 -0.007 0.000 0.863 312 T HN 0.404 nan 8.240 nan 0.000 0.436 313 R N 0.683 121.169 120.500 -0.024 0.000 2.081 313 R HA 0.024 4.365 4.340 0.000 0.000 0.235 313 R C 2.302 178.576 176.300 -0.044 0.000 1.131 313 R CA 1.318 57.400 56.100 -0.030 0.000 0.960 313 R CB -0.482 29.790 30.300 -0.046 0.000 0.856 313 R HN 0.417 nan 8.270 nan 0.000 0.436 314 I N 0.264 120.802 120.570 -0.053 0.000 2.315 314 I HA -0.254 3.916 4.170 0.000 0.000 0.248 314 I C 1.983 178.075 176.117 -0.041 0.000 1.117 314 I CA 1.004 62.270 61.300 -0.056 0.000 1.404 314 I CB -0.182 37.782 38.000 -0.061 0.000 1.071 314 I HN 0.230 nan 8.210 nan 0.000 0.419 315 L N 0.476 121.681 121.223 -0.031 0.000 2.093 315 L HA -0.174 4.166 4.340 0.000 0.000 0.208 315 L C 2.236 179.095 176.870 -0.018 0.000 1.085 315 L CA 1.052 55.879 54.840 -0.022 0.000 0.755 315 L CB -0.648 41.401 42.059 -0.017 0.000 0.904 315 L HN 0.309 nan 8.230 nan 0.000 0.435 316 N N 0.356 119.046 118.700 -0.017 0.000 2.223 316 N HA -0.148 4.592 4.740 0.000 0.000 0.185 316 N C 1.809 177.311 175.510 -0.013 0.000 1.016 316 N CA 1.485 54.529 53.050 -0.011 0.000 0.863 316 N CB -0.203 38.279 38.487 -0.008 0.000 0.983 316 N HN 0.319 nan 8.380 nan 0.000 0.429 317 A N 0.756 123.562 122.820 -0.024 0.000 1.898 317 A HA 0.187 4.507 4.320 0.000 0.000 0.214 317 A C 2.351 179.918 177.584 -0.027 0.000 1.183 317 A CA 1.491 53.510 52.037 -0.030 0.000 0.622 317 A CB -0.703 18.268 19.000 -0.048 0.000 0.824 317 A HN 0.277 nan 8.150 nan 0.000 0.444 318 A N 0.213 123.017 122.820 -0.027 0.000 1.877 318 A HA -0.195 4.125 4.320 0.000 0.000 0.216 318 A C 2.144 179.723 177.584 -0.008 0.000 1.186 318 A CA 2.067 54.090 52.037 -0.022 0.000 0.620 318 A CB -0.513 18.474 19.000 -0.022 0.000 0.822 318 A HN 0.550 nan 8.150 nan 0.000 0.443 319 K N -0.428 119.970 120.400 -0.004 0.000 2.063 319 K HA -0.206 4.114 4.320 0.000 0.000 0.208 319 K C 2.308 178.919 176.600 0.019 0.000 1.048 319 K CA 1.687 57.977 56.287 0.005 0.000 0.928 319 K CB -0.216 32.286 32.500 0.003 0.000 0.713 319 K HN 0.426 nan 8.250 nan 0.000 0.442 320 R N -0.044 120.467 120.500 0.018 0.000 2.096 320 R HA -0.105 4.236 4.340 0.000 0.000 0.235 320 R C 2.068 178.406 176.300 0.063 0.000 1.127 320 R CA 1.402 57.526 56.100 0.040 0.000 0.968 320 R CB -0.230 30.084 30.300 0.024 0.000 0.861 320 R HN 0.308 nan 8.270 nan 0.000 0.440 321 A N 0.454 123.287 122.820 0.021 0.000 1.930 321 A HA -0.025 4.296 4.320 0.000 0.000 0.215 321 A C 2.079 179.693 177.584 0.049 0.000 1.176 321 A CA 0.778 52.819 52.037 0.007 0.000 0.632 321 A CB -0.279 18.699 19.000 -0.038 0.000 0.819 321 A HN 0.312 nan 8.150 nan 0.000 0.445 322 L N -0.503 120.743 121.223 0.038 0.000 2.072 322 L HA -0.120 4.220 4.340 0.000 0.000 0.205 322 L C 1.478 178.382 176.870 0.057 0.000 1.079 322 L CA 1.193 56.056 54.840 0.038 0.000 0.752 322 L CB -0.437 41.633 42.059 0.019 0.000 0.906 322 L HN 0.235 nan 8.230 nan 0.000 0.436 323 D N -1.431 119.005 120.400 0.061 0.000 2.347 323 D HA -0.081 4.559 4.640 0.000 0.000 0.215 323 D C 0.692 177.032 176.300 0.067 0.000 0.976 323 D CA 0.340 54.369 54.000 0.048 0.000 0.884 323 D CB -0.085 40.733 40.800 0.029 0.000 0.915 323 D HN 0.157 nan 8.370 nan 0.000 0.526 324 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 324 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758