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 1jlr_1_C DATA FIRST_RESID 10 DATA SEQUENCE LLVDPRYSTN DQEESILQDI ITRFPNVVLM KQTAQLRAMM TIIRDKETPK DATA SEQUENCE EEFVFYADRL IRLLIEEALN ELPFQKKEVT TPLDVSYHGV SFYSKICGVS DATA SEQUENCE IVRAGESMES GLRAVCRGVR IGKILIQRDE TTAEPKLIYE KLPADIRERW DATA SEQUENCE VMLLDPMCAT AGSVCKAIEV LLRLGVKEER IIFVNILAAP QGIERVFKEY DATA SEQUENCE PKVRMVTAAV DICLNSRYYI VPGIGDFGDR YFGTM 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.864 176.870 -0.010 0.000 1.165 10 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 10 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 11 L N 1.652 122.874 121.223 -0.001 0.000 2.399 11 L HA 0.501 4.841 4.340 -0.000 0.000 0.257 11 L C -0.218 176.654 176.870 0.002 0.000 1.236 11 L CA -0.472 54.366 54.840 -0.003 0.000 1.144 11 L CB 0.857 42.919 42.059 0.006 0.000 1.379 11 L HN 0.392 nan 8.230 nan 0.000 0.414 12 V N 1.120 121.017 119.914 -0.028 0.000 2.398 12 V HA 0.114 4.234 4.120 -0.000 0.000 0.286 12 V C 0.101 176.113 176.094 -0.136 0.000 1.026 12 V CA -0.866 61.405 62.300 -0.047 0.000 0.868 12 V CB 1.995 33.763 31.823 -0.090 0.000 0.982 12 V HN 0.477 nan 8.190 nan 0.000 0.443 13 D N 6.327 126.685 120.400 -0.070 0.000 2.662 13 D HA 0.000 4.640 4.640 -0.000 0.000 0.233 13 D C -1.502 174.617 176.300 -0.301 0.000 1.129 13 D CA -0.384 53.572 54.000 -0.074 0.000 0.851 13 D CB 1.254 42.162 40.800 0.180 0.000 1.152 13 D HN 0.311 nan 8.370 nan 0.000 0.507 14 P HA -0.140 nan 4.420 nan 0.000 0.216 14 P C 0.877 178.085 177.300 -0.154 0.000 1.150 14 P CA 1.036 64.034 63.100 -0.169 0.000 0.837 14 P CB 0.187 31.837 31.700 -0.084 0.000 0.786 15 R N -1.405 119.056 120.500 -0.066 0.000 2.211 15 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 15 R C 0.748 177.091 176.300 0.072 0.000 1.144 15 R CA 1.052 57.163 56.100 0.018 0.000 0.992 15 R CB -0.792 29.555 30.300 0.078 0.000 0.869 15 R HN 0.432 nan 8.270 nan 0.000 0.462 16 Y N -2.066 118.234 120.300 -0.000 0.000 2.602 16 Y HA 0.519 5.069 4.550 -0.000 0.000 0.342 16 Y C -0.526 175.375 175.900 0.001 0.000 1.029 16 Y CA -1.936 56.163 58.100 -0.001 0.000 1.080 16 Y CB 1.092 39.550 38.460 -0.003 0.000 1.284 16 Y HN -0.167 nan 8.280 nan 0.000 0.485 17 S N 0.809 116.612 115.700 0.171 0.000 2.429 17 S HA 0.431 4.901 4.470 -0.000 0.000 0.302 17 S C -0.107 174.612 174.600 0.199 0.000 1.115 17 S CA -0.304 57.942 58.200 0.075 0.000 1.095 17 S CB 0.281 63.516 63.200 0.057 0.000 0.987 17 S HN 1.034 nan 8.310 nan 0.000 0.474 18 T N 2.126 116.746 114.554 0.110 0.000 2.855 18 T HA 0.191 4.541 4.350 -0.000 0.000 0.314 18 T C 0.349 175.117 174.700 0.113 0.000 1.077 18 T CA -0.623 61.582 62.100 0.175 0.000 1.095 18 T CB -0.102 68.819 68.868 0.090 0.000 0.987 18 T HN 0.656 nan 8.240 nan 0.000 0.546 19 N N 1.453 120.215 118.700 0.104 0.000 2.381 19 N HA 0.071 4.811 4.740 -0.000 0.000 0.241 19 N C -0.125 175.416 175.510 0.052 0.000 1.279 19 N CA -0.186 52.904 53.050 0.067 0.000 0.896 19 N CB 0.118 38.639 38.487 0.057 0.000 1.118 19 N HN 0.843 nan 8.380 nan 0.000 0.438 20 D N 0.659 121.083 120.400 0.040 0.000 2.493 20 D HA -0.077 4.563 4.640 -0.000 0.000 0.240 20 D C 0.344 176.663 176.300 0.032 0.000 1.142 20 D CA 0.653 54.672 54.000 0.031 0.000 0.872 20 D CB 0.204 41.019 40.800 0.026 0.000 1.173 20 D HN 0.551 nan 8.370 nan 0.000 0.467 21 Q N 1.091 120.908 119.800 0.028 0.000 2.481 21 Q HA -0.369 3.971 4.340 -0.000 0.000 0.272 21 Q C 0.202 176.224 176.000 0.036 0.000 1.157 21 Q CA 1.653 57.473 55.803 0.029 0.000 0.935 21 Q CB -1.905 26.849 28.738 0.027 0.000 1.338 21 Q HN 0.772 nan 8.270 nan 0.000 0.494 22 E N 0.931 121.155 120.200 0.041 0.000 2.140 22 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 22 E C 1.266 177.895 176.600 0.047 0.000 0.973 22 E CA 0.782 57.212 56.400 0.051 0.000 0.829 22 E CB 0.111 29.851 29.700 0.066 0.000 0.781 22 E HN 0.656 nan 8.360 nan 0.000 0.466 23 E N 0.626 120.848 120.200 0.037 0.000 2.204 23 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 23 E C 2.201 178.817 176.600 0.027 0.000 0.989 23 E CA 1.186 57.602 56.400 0.028 0.000 0.824 23 E CB 0.062 29.768 29.700 0.011 0.000 0.756 23 E HN 0.298 nan 8.360 nan 0.000 0.477 24 S N 1.295 117.011 115.700 0.027 0.000 2.345 24 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 24 S C 2.095 176.717 174.600 0.037 0.000 1.031 24 S CA 0.509 58.725 58.200 0.027 0.000 0.984 24 S CB -0.325 62.889 63.200 0.024 0.000 0.874 24 S HN 0.066 nan 8.310 nan 0.000 0.451 25 I N 1.907 122.504 120.570 0.045 0.000 2.113 25 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 25 I C 2.496 178.653 176.117 0.067 0.000 1.064 25 I CA 1.162 62.497 61.300 0.058 0.000 1.320 25 I CB -1.626 36.410 38.000 0.060 0.000 1.028 25 I HN 0.270 nan 8.210 nan 0.000 0.406 26 L N 0.385 121.644 121.223 0.059 0.000 2.079 26 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 26 L C 2.690 179.593 176.870 0.054 0.000 1.081 26 L CA 1.723 56.599 54.840 0.060 0.000 0.752 26 L CB -0.882 41.208 42.059 0.052 0.000 0.896 26 L HN 0.290 nan 8.230 nan 0.000 0.433 27 Q N -0.826 118.998 119.800 0.040 0.000 2.050 27 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 27 Q C 1.967 177.983 176.000 0.028 0.000 0.980 27 Q CA 1.650 57.469 55.803 0.027 0.000 0.840 27 Q CB -0.503 28.245 28.738 0.017 0.000 0.898 27 Q HN 0.521 nan 8.270 nan 0.000 0.424 28 D N 0.371 120.794 120.400 0.038 0.000 2.103 28 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 28 D C 1.823 178.160 176.300 0.061 0.000 0.997 28 D CA 1.111 55.134 54.000 0.039 0.000 0.833 28 D CB -0.154 40.683 40.800 0.061 0.000 0.961 28 D HN 0.118 nan 8.370 nan 0.000 0.447 29 I N 0.665 121.318 120.570 0.139 0.000 2.226 29 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 29 I C 2.228 178.450 176.117 0.175 0.000 1.100 29 I CA 0.626 62.086 61.300 0.266 0.000 1.374 29 I CB -0.361 37.786 38.000 0.246 0.000 1.057 29 I HN 0.190 nan 8.210 nan 0.000 0.413 30 I N -0.034 120.590 120.570 0.091 0.000 2.454 30 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 30 I C 2.345 178.463 176.117 0.002 0.000 1.156 30 I CA 1.481 62.810 61.300 0.049 0.000 1.433 30 I CB -1.635 36.385 38.000 0.034 0.000 1.082 30 I HN 0.262 nan 8.210 nan 0.000 0.432 31 T N 0.496 115.037 114.554 -0.022 0.000 2.770 31 T HA -0.038 4.312 4.350 -0.000 0.000 0.258 31 T C 2.049 176.659 174.700 -0.150 0.000 1.039 31 T CA 0.956 63.015 62.100 -0.068 0.000 1.143 31 T CB 0.039 68.871 68.868 -0.059 0.000 0.866 31 T HN 0.284 nan 8.240 nan 0.000 0.428 32 R N -0.221 120.125 120.500 -0.256 0.000 2.161 32 R HA 0.120 4.460 4.340 -0.000 0.000 0.213 32 R C -0.270 175.540 176.300 -0.817 0.000 1.055 32 R CA 0.599 56.365 56.100 -0.557 0.000 0.996 32 R CB 0.081 29.921 30.300 -0.768 0.000 0.901 32 R HN 0.303 nan 8.270 nan 0.000 0.456 33 F N 0.572 120.454 119.950 -0.114 0.000 2.363 33 F HA 0.342 4.869 4.527 -0.000 0.000 0.366 33 F C -1.765 173.875 175.800 -0.266 0.000 1.083 33 F CA -2.889 54.956 58.000 -0.260 0.000 1.176 33 F CB 1.587 40.419 39.000 -0.280 0.000 1.432 33 F HN -0.234 nan 8.300 nan 0.000 0.482 34 P HA -0.140 nan 4.420 nan 0.000 0.219 34 P C 0.589 177.839 177.300 -0.084 0.000 1.146 34 P CA 1.502 64.550 63.100 -0.086 0.000 0.808 34 P CB 0.184 31.837 31.700 -0.079 0.000 0.779 35 N N -0.993 117.587 118.700 -0.199 0.000 2.336 35 N HA 0.063 4.803 4.740 -0.000 0.000 0.189 35 N C 0.124 175.639 175.510 0.009 0.000 1.113 35 N CA -0.253 52.732 53.050 -0.110 0.000 0.858 35 N CB 0.351 38.778 38.487 -0.099 0.000 0.970 35 N HN 0.063 nan 8.380 nan 0.000 0.471 36 V N -0.781 119.119 119.914 -0.025 0.000 2.567 36 V HA 0.490 4.610 4.120 -0.000 0.000 0.289 36 V C -0.011 176.128 176.094 0.076 0.000 1.049 36 V CA -0.610 61.760 62.300 0.117 0.000 0.969 36 V CB 1.708 33.618 31.823 0.144 0.000 0.995 36 V HN -0.191 nan 8.190 nan 0.000 0.471 37 V N 7.009 126.966 119.914 0.073 0.000 2.357 37 V HA 0.538 4.658 4.120 -0.000 0.000 0.281 37 V C -0.598 175.515 176.094 0.032 0.000 1.015 37 V CA -0.647 61.682 62.300 0.049 0.000 0.827 37 V CB 1.163 33.017 31.823 0.051 0.000 1.018 37 V HN 1.045 nan 8.190 nan 0.000 0.432 38 L N 8.388 129.630 121.223 0.032 0.000 2.360 38 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 38 L C 0.510 177.391 176.870 0.020 0.000 1.121 38 L CA 0.272 55.126 54.840 0.023 0.000 0.845 38 L CB 1.332 43.411 42.059 0.033 0.000 1.143 38 L HN 0.849 nan 8.230 nan 0.000 0.452 39 M N 2.590 122.196 119.600 0.010 0.000 2.228 39 M HA 0.282 4.762 4.480 -0.000 0.000 0.326 39 M C 0.089 176.401 176.300 0.021 0.000 1.122 39 M CA -0.460 54.847 55.300 0.012 0.000 1.161 39 M CB 0.191 32.791 32.600 0.001 0.000 1.437 39 M HN 0.505 nan 8.290 nan 0.000 0.465 40 K N 1.863 122.278 120.400 0.024 0.000 2.437 40 K HA -0.054 4.266 4.320 -0.000 0.000 0.277 40 K C -0.398 176.230 176.600 0.046 0.000 1.073 40 K CA 0.243 56.550 56.287 0.034 0.000 1.105 40 K CB 0.456 32.975 32.500 0.031 0.000 0.881 40 K HN 0.576 nan 8.250 nan 0.000 0.475 41 Q N 3.495 123.336 119.800 0.069 0.000 2.815 41 Q HA 0.006 4.346 4.340 -0.000 0.000 0.235 41 Q C 0.009 176.105 176.000 0.161 0.000 1.354 41 Q CA 0.152 56.023 55.803 0.113 0.000 0.953 41 Q CB -0.028 28.805 28.738 0.159 0.000 1.613 41 Q HN 0.665 nan 8.270 nan 0.000 0.572 42 T N -3.383 111.234 114.554 0.104 0.000 2.902 42 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 42 T C 1.300 176.068 174.700 0.114 0.000 0.992 42 T CA -0.220 61.947 62.100 0.113 0.000 1.015 42 T CB 1.496 70.399 68.868 0.058 0.000 1.044 42 T HN 0.314 nan 8.240 nan 0.000 0.520 43 A N 0.298 123.200 122.820 0.138 0.000 1.969 43 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 43 A C 2.361 179.937 177.584 -0.013 0.000 1.169 43 A CA 1.624 53.718 52.037 0.095 0.000 0.635 43 A CB -1.091 17.991 19.000 0.136 0.000 0.810 43 A HN 0.835 nan 8.150 nan 0.000 0.445 44 Q N -0.553 119.252 119.800 0.009 0.000 2.050 44 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 44 Q C 1.891 177.870 176.000 -0.035 0.000 0.980 44 Q CA 1.764 57.565 55.803 -0.004 0.000 0.840 44 Q CB -0.509 28.238 28.738 0.016 0.000 0.898 44 Q HN 0.529 nan 8.270 nan 0.000 0.424 45 L N 0.203 121.404 121.223 -0.038 0.000 2.046 45 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 45 L C 1.974 178.771 176.870 -0.121 0.000 1.077 45 L CA 1.806 56.610 54.840 -0.059 0.000 0.747 45 L CB -0.500 41.537 42.059 -0.038 0.000 0.896 45 L HN 0.115 nan 8.230 nan 0.000 0.432 46 R N 0.078 120.455 120.500 -0.206 0.000 2.081 46 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 46 R C 2.237 178.402 176.300 -0.226 0.000 1.131 46 R CA 1.339 57.246 56.100 -0.321 0.000 0.960 46 R CB -1.403 28.497 30.300 -0.666 0.000 0.856 46 R HN 0.535 nan 8.270 nan 0.000 0.436 47 A N 1.439 124.154 122.820 -0.175 0.000 1.884 47 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 47 A C 2.373 179.837 177.584 -0.200 0.000 1.197 47 A CA 2.133 54.078 52.037 -0.153 0.000 0.637 47 A CB -0.555 18.385 19.000 -0.099 0.000 0.827 47 A HN 0.235 nan 8.150 nan 0.000 0.450 48 M N -1.534 117.968 119.600 -0.163 0.000 2.086 48 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 48 M C 2.446 178.642 176.300 -0.173 0.000 1.067 48 M CA 1.514 56.708 55.300 -0.176 0.000 1.116 48 M CB -0.509 32.065 32.600 -0.044 0.000 1.348 48 M HN 0.350 nan 8.290 nan 0.000 0.407 49 M N 0.098 119.618 119.600 -0.132 0.000 2.080 49 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 49 M C 2.575 178.809 176.300 -0.109 0.000 1.068 49 M CA 2.434 57.671 55.300 -0.105 0.000 1.109 49 M CB -1.835 30.706 32.600 -0.098 0.000 1.342 49 M HN 0.483 nan 8.290 nan 0.000 0.405 50 T N -0.673 113.800 114.554 -0.135 0.000 2.849 50 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 50 T C 1.788 176.420 174.700 -0.113 0.000 1.066 50 T CA 1.066 63.099 62.100 -0.111 0.000 1.130 50 T CB -0.393 68.406 68.868 -0.115 0.000 0.864 50 T HN 0.353 nan 8.240 nan 0.000 0.481 51 I N 1.433 121.894 120.570 -0.181 0.000 2.235 51 I HA 0.025 4.195 4.170 -0.000 0.000 0.241 51 I C 2.575 178.629 176.117 -0.104 0.000 1.085 51 I CA 1.560 62.738 61.300 -0.204 0.000 1.378 51 I CB -0.309 37.409 38.000 -0.470 0.000 1.076 51 I HN 0.362 nan 8.210 nan 0.000 0.415 52 I N -0.918 119.566 120.570 -0.143 0.000 2.546 52 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 52 I C 2.278 178.453 176.117 0.097 0.000 1.163 52 I CA 1.257 62.471 61.300 -0.143 0.000 1.457 52 I CB -0.499 37.215 38.000 -0.477 0.000 1.092 52 I HN 0.113 nan 8.210 nan 0.000 0.434 53 R N 1.000 121.525 120.500 0.042 0.000 2.236 53 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 53 R C 0.379 176.713 176.300 0.057 0.000 1.036 53 R CA 0.255 56.398 56.100 0.072 0.000 1.001 53 R CB -0.448 29.871 30.300 0.032 0.000 0.896 53 R HN 0.365 nan 8.270 nan 0.000 0.464 54 D N 2.275 122.699 120.400 0.039 0.000 2.401 54 D HA -0.052 4.588 4.640 -0.000 0.000 0.254 54 D C 0.795 177.122 176.300 0.045 0.000 1.192 54 D CA 0.131 54.146 54.000 0.026 0.000 0.885 54 D CB 0.995 41.797 40.800 0.004 0.000 1.147 54 D HN 0.166 nan 8.370 nan 0.000 0.478 55 K N 2.478 122.890 120.400 0.021 0.000 2.504 55 K HA -0.073 4.246 4.320 -0.000 0.000 0.195 55 K C 0.891 177.492 176.600 0.002 0.000 1.036 55 K CA 0.741 57.031 56.287 0.005 0.000 0.984 55 K CB 0.297 32.789 32.500 -0.012 0.000 0.788 55 K HN 0.158 nan 8.250 nan 0.000 0.488 56 E N 1.038 121.244 120.200 0.010 0.000 2.400 56 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 56 E C -0.412 176.200 176.600 0.020 0.000 1.012 56 E CA 0.247 56.651 56.400 0.007 0.000 0.875 56 E CB 0.396 30.099 29.700 0.004 0.000 0.859 56 E HN 0.201 nan 8.360 nan 0.000 0.498 57 T N 3.824 118.404 114.554 0.043 0.000 2.934 57 T HA 0.072 4.422 4.350 -0.000 0.000 0.306 57 T C -2.239 172.505 174.700 0.073 0.000 1.042 57 T CA -0.733 61.413 62.100 0.075 0.000 1.145 57 T CB 0.627 69.575 68.868 0.134 0.000 0.982 57 T HN 0.112 nan 8.240 nan 0.000 0.544 58 P HA 0.222 nan 4.420 nan 0.000 0.282 58 P C 0.705 178.046 177.300 0.069 0.000 1.249 58 P CA -0.766 62.361 63.100 0.044 0.000 0.806 58 P CB 1.154 32.874 31.700 0.034 0.000 0.984 59 K N 2.365 122.772 120.400 0.013 0.000 2.089 59 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 59 K C 1.402 178.027 176.600 0.041 0.000 1.048 59 K CA 1.684 57.970 56.287 -0.003 0.000 0.926 59 K CB -0.507 31.950 32.500 -0.071 0.000 0.714 59 K HN 0.381 nan 8.250 nan 0.000 0.448 60 E N 1.535 121.751 120.200 0.027 0.000 2.058 60 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 60 E C 1.874 178.529 176.600 0.092 0.000 0.997 60 E CA 1.277 57.692 56.400 0.024 0.000 0.801 60 E CB -0.399 29.298 29.700 -0.005 0.000 0.746 60 E HN 0.458 nan 8.360 nan 0.000 0.450 61 E N 0.323 120.607 120.200 0.139 0.000 2.072 61 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 61 E C 1.923 178.724 176.600 0.336 0.000 0.985 61 E CA 0.510 57.065 56.400 0.259 0.000 0.801 61 E CB -0.490 29.361 29.700 0.252 0.000 0.750 61 E HN 0.288 nan 8.360 nan 0.000 0.452 62 F N 1.785 121.800 119.950 0.107 0.000 2.069 62 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 62 F C 2.406 178.229 175.800 0.038 0.000 1.113 62 F CA 1.871 59.905 58.000 0.057 0.000 1.214 62 F CB -0.406 38.561 39.000 -0.054 0.000 0.978 62 F HN -0.066 nan 8.300 nan 0.000 0.474 63 V N -0.638 119.399 119.914 0.206 0.000 2.515 63 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 63 V C 2.228 178.333 176.094 0.019 0.000 1.058 63 V CA 1.843 64.152 62.300 0.014 0.000 1.064 63 V CB -1.413 30.208 31.823 -0.336 0.000 0.675 63 V HN 0.422 nan 8.190 nan 0.000 0.461 64 F N 1.021 120.911 119.950 -0.099 0.000 2.102 64 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 64 F C 2.135 177.772 175.800 -0.273 0.000 1.105 64 F CA 2.067 59.945 58.000 -0.203 0.000 1.239 64 F CB -0.560 38.256 39.000 -0.308 0.000 0.991 64 F HN 0.243 nan 8.300 nan 0.000 0.474 65 Y N 0.114 120.283 120.300 -0.219 0.000 2.263 65 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 65 Y C 2.606 178.337 175.900 -0.282 0.000 1.130 65 Y CA 1.144 59.060 58.100 -0.307 0.000 1.179 65 Y CB -1.266 37.102 38.460 -0.153 0.000 0.998 65 Y HN 0.152 nan 8.280 nan 0.000 0.532 66 A N 0.103 122.844 122.820 -0.131 0.000 1.902 66 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 66 A C 1.908 179.489 177.584 -0.005 0.000 1.181 66 A CA 2.098 54.100 52.037 -0.058 0.000 0.623 66 A CB -0.756 18.235 19.000 -0.014 0.000 0.818 66 A HN 0.332 nan 8.150 nan 0.000 0.443 67 D N -0.899 119.488 120.400 -0.021 0.000 2.123 67 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 67 D C 2.100 178.307 176.300 -0.155 0.000 0.992 67 D CA 1.216 55.187 54.000 -0.047 0.000 0.833 67 D CB -0.292 40.469 40.800 -0.066 0.000 0.954 67 D HN 0.481 nan 8.370 nan 0.000 0.455 68 R N -0.078 120.238 120.500 -0.307 0.000 2.073 68 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 68 R C 2.193 178.408 176.300 -0.143 0.000 1.134 68 R CA 0.796 56.714 56.100 -0.303 0.000 0.952 68 R CB -0.366 29.644 30.300 -0.482 0.000 0.850 68 R HN 0.126 nan 8.270 nan 0.000 0.433 69 L N 1.302 122.466 121.223 -0.099 0.000 2.017 69 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 69 L C 1.966 178.802 176.870 -0.055 0.000 1.073 69 L CA 1.661 56.468 54.840 -0.056 0.000 0.745 69 L CB -0.657 41.379 42.059 -0.039 0.000 0.894 69 L HN 0.244 nan 8.230 nan 0.000 0.432 70 I N -0.651 119.886 120.570 -0.055 0.000 2.248 70 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 70 I C 2.663 178.750 176.117 -0.049 0.000 1.107 70 I CA 0.906 62.172 61.300 -0.056 0.000 1.373 70 I CB -0.427 37.542 38.000 -0.051 0.000 1.055 70 I HN 0.318 nan 8.210 nan 0.000 0.418 71 R N 0.522 120.991 120.500 -0.051 0.000 2.080 71 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 71 R C 2.177 178.459 176.300 -0.029 0.000 1.137 71 R CA 1.603 57.679 56.100 -0.040 0.000 0.943 71 R CB -0.808 29.462 30.300 -0.051 0.000 0.846 71 R HN 0.237 nan 8.270 nan 0.000 0.431 72 L N 0.592 121.795 121.223 -0.032 0.000 2.083 72 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 72 L C 2.337 179.197 176.870 -0.018 0.000 1.083 72 L CA 1.127 55.955 54.840 -0.019 0.000 0.752 72 L CB -0.996 41.051 42.059 -0.020 0.000 0.899 72 L HN 0.148 nan 8.230 nan 0.000 0.433 73 L N -0.849 120.355 121.223 -0.031 0.000 2.056 73 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 73 L C 2.297 179.151 176.870 -0.027 0.000 1.078 73 L CA 1.619 56.438 54.840 -0.036 0.000 0.749 73 L CB -0.380 41.643 42.059 -0.061 0.000 0.901 73 L HN 0.168 nan 8.230 nan 0.000 0.433 74 I N -0.766 119.789 120.570 -0.026 0.000 2.315 74 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 74 I C 2.301 178.418 176.117 -0.000 0.000 1.117 74 I CA 0.773 62.063 61.300 -0.016 0.000 1.404 74 I CB -0.309 37.678 38.000 -0.021 0.000 1.071 74 I HN 0.296 nan 8.210 nan 0.000 0.419 75 E N 0.511 120.714 120.200 0.006 0.000 2.106 75 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 75 E C 1.924 178.550 176.600 0.044 0.000 0.984 75 E CA 1.121 57.538 56.400 0.028 0.000 0.806 75 E CB -0.094 29.623 29.700 0.028 0.000 0.750 75 E HN 0.435 nan 8.360 nan 0.000 0.458 76 E N 1.216 121.432 120.200 0.027 0.000 2.031 76 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 76 E C 1.930 178.555 176.600 0.041 0.000 0.994 76 E CA 1.538 57.958 56.400 0.032 0.000 0.800 76 E CB -0.292 29.416 29.700 0.014 0.000 0.752 76 E HN 0.167 nan 8.360 nan 0.000 0.447 77 A N 0.453 123.289 122.820 0.026 0.000 1.978 77 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 77 A C 2.210 179.818 177.584 0.040 0.000 1.170 77 A CA 1.339 53.394 52.037 0.030 0.000 0.636 77 A CB -0.728 18.281 19.000 0.014 0.000 0.810 77 A HN 0.367 nan 8.150 nan 0.000 0.448 78 L N -0.634 120.616 121.223 0.044 0.000 2.549 78 L HA -0.099 4.241 4.340 -0.000 0.000 0.229 78 L C 1.760 178.712 176.870 0.137 0.000 1.158 78 L CA 0.661 55.531 54.840 0.049 0.000 0.842 78 L CB -0.486 41.599 42.059 0.043 0.000 0.952 78 L HN 0.401 nan 8.230 nan 0.000 0.452 79 N N -0.487 118.309 118.700 0.159 0.000 2.446 79 N HA -0.116 4.624 4.740 -0.000 0.000 0.179 79 N C 1.458 177.077 175.510 0.182 0.000 1.054 79 N CA 0.288 53.490 53.050 0.254 0.000 0.905 79 N CB 0.247 38.827 38.487 0.155 0.000 0.973 79 N HN 0.080 nan 8.380 nan 0.000 0.448 80 E N -0.031 120.204 120.200 0.059 0.000 2.502 80 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 80 E C -0.186 176.294 176.600 -0.200 0.000 1.062 80 E CA 0.054 56.454 56.400 -0.000 0.000 0.867 80 E CB 0.123 29.854 29.700 0.051 0.000 0.888 80 E HN 0.342 nan 8.360 nan 0.000 0.510 81 L N 0.834 121.846 121.223 -0.352 0.000 2.456 81 L HA 0.296 4.636 4.340 -0.000 0.000 0.257 81 L C -1.926 174.419 176.870 -0.875 0.000 1.162 81 L CA -2.084 52.264 54.840 -0.820 0.000 0.808 81 L CB 0.264 41.886 42.059 -0.728 0.000 1.136 81 L HN -0.131 nan 8.230 nan 0.000 0.466 82 P HA 0.259 nan 4.420 nan 0.000 0.274 82 P C -1.285 175.619 177.300 -0.659 0.000 1.237 82 P CA -0.017 62.692 63.100 -0.652 0.000 0.793 82 P CB 0.534 31.833 31.700 -0.669 0.000 0.977 83 F N 0.161 120.085 119.950 -0.043 0.000 2.578 83 F HA 0.332 4.859 4.527 -0.000 0.000 0.311 83 F C 0.128 175.944 175.800 0.026 0.000 1.094 83 F CA -0.573 57.436 58.000 0.016 0.000 0.923 83 F CB 1.981 40.979 39.000 -0.004 0.000 1.230 83 F HN 0.060 nan 8.300 nan 0.000 0.450 84 Q N 3.017 122.967 119.800 0.250 0.000 2.347 84 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 84 Q C -0.566 175.502 176.000 0.113 0.000 0.980 84 Q CA -0.684 55.209 55.803 0.150 0.000 0.867 84 Q CB 1.996 30.810 28.738 0.126 0.000 1.242 84 Q HN 0.601 nan 8.270 nan 0.000 0.453 85 K N 1.916 122.365 120.400 0.082 0.000 2.527 85 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 85 K C 0.180 176.809 176.600 0.048 0.000 0.981 85 K CA 0.670 56.989 56.287 0.052 0.000 1.009 85 K CB 0.556 33.083 32.500 0.045 0.000 0.895 85 K HN 0.341 nan 8.250 nan 0.000 0.493 86 K N 2.059 122.479 120.400 0.033 0.000 2.525 86 K HA 0.128 4.447 4.320 -0.000 0.000 0.254 86 K C -1.668 174.933 176.600 0.002 0.000 0.934 86 K CA -0.518 55.782 56.287 0.022 0.000 0.802 86 K CB 1.934 34.444 32.500 0.016 0.000 1.295 86 K HN 0.646 nan 8.250 nan 0.000 0.433 87 E N 3.274 123.461 120.200 -0.022 0.000 2.166 87 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 87 E C -1.179 175.385 176.600 -0.060 0.000 0.941 87 E CA -0.902 55.434 56.400 -0.107 0.000 0.784 87 E CB 1.645 31.255 29.700 -0.150 0.000 1.115 87 E HN 0.432 nan 8.360 nan 0.000 0.399 88 V N 0.851 120.743 119.914 -0.037 0.000 2.962 88 V HA 0.598 4.718 4.120 -0.000 0.000 0.313 88 V C -0.303 175.788 176.094 -0.005 0.000 1.099 88 V CA -0.817 61.480 62.300 -0.006 0.000 0.971 88 V CB 1.598 33.431 31.823 0.018 0.000 1.028 88 V HN 0.644 nan 8.190 nan 0.000 0.430 89 T N 2.059 116.604 114.554 -0.014 0.000 2.799 89 T HA 0.474 4.824 4.350 -0.000 0.000 0.286 89 T C 0.073 174.765 174.700 -0.014 0.000 0.973 89 T CA 0.248 62.342 62.100 -0.011 0.000 1.035 89 T CB 0.999 69.859 68.868 -0.015 0.000 0.932 89 T HN 1.154 nan 8.240 nan 0.000 0.469 90 T N 4.751 119.300 114.554 -0.009 0.000 2.847 90 T HA 0.379 4.729 4.350 -0.000 0.000 0.279 90 T C -1.566 173.118 174.700 -0.026 0.000 0.984 90 T CA -1.692 60.388 62.100 -0.033 0.000 0.988 90 T CB 0.813 69.664 68.868 -0.028 0.000 1.040 90 T HN 0.460 nan 8.240 nan 0.000 0.528 91 P HA 0.095 nan 4.420 nan 0.000 0.231 91 P C 0.432 177.723 177.300 -0.016 0.000 1.158 91 P CA 0.666 63.752 63.100 -0.025 0.000 0.763 91 P CB 0.070 31.753 31.700 -0.029 0.000 0.805 92 L N -1.050 120.166 121.223 -0.013 0.000 2.791 92 L HA 0.167 4.507 4.340 -0.000 0.000 0.239 92 L C 0.204 177.073 176.870 -0.001 0.000 1.203 92 L CA 0.228 55.065 54.840 -0.005 0.000 1.002 92 L CB -0.633 41.425 42.059 -0.002 0.000 1.295 92 L HN -0.124 nan 8.230 nan 0.000 0.504 93 D N 0.791 121.189 120.400 -0.003 0.000 2.708 93 D HA -0.140 4.500 4.640 -0.000 0.000 0.236 93 D C -0.248 176.054 176.300 0.004 0.000 1.146 93 D CA 1.183 55.182 54.000 -0.001 0.000 0.662 93 D CB -0.772 40.028 40.800 -0.000 0.000 1.059 93 D HN 0.259 nan 8.370 nan 0.000 0.428 94 V N -3.343 116.577 119.914 0.009 0.000 2.876 94 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 94 V C 0.282 176.387 176.094 0.019 0.000 1.085 94 V CA -0.736 61.574 62.300 0.017 0.000 0.945 94 V CB 2.312 34.153 31.823 0.029 0.000 1.017 94 V HN 0.054 nan 8.190 nan 0.000 0.428 95 S N 2.542 118.244 115.700 0.004 0.000 2.576 95 S HA 0.542 5.012 4.470 -0.000 0.000 0.276 95 S C -0.954 173.638 174.600 -0.014 0.000 1.339 95 S CA -0.095 58.078 58.200 -0.046 0.000 1.039 95 S CB 0.236 63.369 63.200 -0.111 0.000 0.902 95 S HN 1.212 nan 8.310 nan 0.000 0.516 96 Y N 3.704 123.880 120.300 -0.207 0.000 2.331 96 Y HA 0.395 4.945 4.550 -0.000 0.000 0.326 96 Y C -0.985 174.771 175.900 -0.239 0.000 1.020 96 Y CA -0.706 57.304 58.100 -0.151 0.000 1.136 96 Y CB 0.852 39.263 38.460 -0.083 0.000 1.157 96 Y HN 0.839 nan 8.280 nan 0.000 0.444 97 H N 4.317 123.059 119.070 -0.547 0.000 2.782 97 H HA 0.549 5.105 4.556 -0.000 0.000 0.285 97 H C 0.419 175.457 175.328 -0.483 0.000 1.093 97 H CA 0.658 56.477 56.048 -0.382 0.000 1.410 97 H CB 0.968 30.565 29.762 -0.276 0.000 1.439 97 H HN 0.884 nan 8.280 nan 0.000 0.469 98 G N 1.596 110.339 108.800 -0.095 0.000 3.247 98 G HA2 0.611 4.571 3.960 -0.000 0.000 0.226 98 G HA3 0.611 4.571 3.960 -0.000 0.000 0.226 98 G C -0.809 174.073 174.900 -0.029 0.000 1.220 98 G CA -0.272 44.822 45.100 -0.011 0.000 0.875 98 G HN 0.584 nan 8.290 nan 0.000 0.606 99 V N -2.818 117.056 119.914 -0.066 0.000 3.160 99 V HA 0.876 4.996 4.120 -0.000 0.000 0.310 99 V C -0.374 175.671 176.094 -0.081 0.000 1.181 99 V CA -0.912 61.345 62.300 -0.070 0.000 1.047 99 V CB 1.308 33.035 31.823 -0.161 0.000 1.068 99 V HN 0.904 nan 8.190 nan 0.000 0.441 100 S N 0.160 115.882 115.700 0.036 0.000 2.513 100 S HA 0.745 5.215 4.470 -0.000 0.000 0.299 100 S C -0.831 173.907 174.600 0.229 0.000 1.087 100 S CA -0.562 57.658 58.200 0.034 0.000 1.012 100 S CB 0.920 64.158 63.200 0.062 0.000 1.044 100 S HN 0.560 nan 8.310 nan 0.000 0.485 101 F N 3.826 123.926 119.950 0.251 0.000 2.538 101 F HA 0.171 4.698 4.527 -0.000 0.000 0.371 101 F C 0.632 176.455 175.800 0.037 0.000 1.087 101 F CA -0.374 57.740 58.000 0.189 0.000 1.250 101 F CB 0.394 39.467 39.000 0.122 0.000 1.110 101 F HN 0.657 nan 8.300 nan 0.000 0.570 102 Y N 2.371 122.654 120.300 -0.028 0.000 2.296 102 Y HA 0.061 4.611 4.550 -0.000 0.000 0.343 102 Y C 0.893 176.762 175.900 -0.051 0.000 1.292 102 Y CA 0.123 58.153 58.100 -0.117 0.000 1.490 102 Y CB 0.880 39.137 38.460 -0.338 0.000 1.359 102 Y HN 0.661 nan 8.280 nan 0.000 0.599 103 S N 0.555 115.679 115.700 -0.960 0.000 2.641 103 S HA 0.155 4.625 4.470 -0.000 0.000 0.239 103 S C -0.202 174.141 174.600 -0.428 0.000 1.081 103 S CA -0.217 57.658 58.200 -0.542 0.000 0.904 103 S CB 0.129 63.118 63.200 -0.351 0.000 0.803 103 S HN 0.487 nan 8.310 nan 0.000 0.510 104 K N 3.473 123.532 120.400 -0.568 0.000 2.083 104 K HA 0.243 4.562 4.320 -0.000 0.000 0.246 104 K C -0.328 176.427 176.600 0.258 0.000 1.160 104 K CA 0.147 56.417 56.287 -0.029 0.000 1.060 104 K CB -0.300 32.250 32.500 0.083 0.000 1.417 104 K HN 0.412 nan 8.250 nan 0.000 0.329 105 I N -0.864 119.794 120.570 0.147 0.000 3.239 105 I HA 0.629 4.799 4.170 -0.000 0.000 0.314 105 I C -0.632 175.543 176.117 0.097 0.000 1.126 105 I CA -0.974 60.441 61.300 0.191 0.000 0.973 105 I CB 1.941 40.041 38.000 0.166 0.000 1.252 105 I HN 0.572 nan 8.210 nan 0.000 0.463 106 C N 0.289 119.645 119.300 0.094 0.000 3.253 106 C HA 0.839 5.299 4.460 -0.000 0.000 0.342 106 C C -0.153 174.869 174.990 0.053 0.000 1.306 106 C CA 0.013 59.063 59.018 0.054 0.000 1.207 106 C CB 0.974 28.741 27.740 0.046 0.000 1.479 106 C HN 1.363 nan 8.230 nan 0.000 0.469 107 G N 0.432 109.254 108.800 0.036 0.000 2.388 107 G HA2 0.695 4.655 3.960 -0.000 0.000 0.330 107 G HA3 0.695 4.655 3.960 -0.000 0.000 0.330 107 G C -1.343 173.575 174.900 0.031 0.000 1.142 107 G CA -0.615 44.506 45.100 0.036 0.000 0.908 107 G HN 1.426 nan 8.290 nan 0.000 0.473 108 V N 1.596 121.528 119.914 0.029 0.000 2.482 108 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 108 V C -0.030 176.078 176.094 0.023 0.000 1.026 108 V CA -0.902 61.409 62.300 0.019 0.000 0.856 108 V CB 1.488 33.310 31.823 -0.002 0.000 1.001 108 V HN 1.000 nan 8.190 nan 0.000 0.424 109 S N 5.097 120.815 115.700 0.030 0.000 2.509 109 S HA 0.730 5.200 4.470 -0.000 0.000 0.297 109 S C -0.425 174.193 174.600 0.030 0.000 1.118 109 S CA -0.739 57.482 58.200 0.035 0.000 1.074 109 S CB 1.716 64.945 63.200 0.047 0.000 1.038 109 S HN 0.520 nan 8.310 nan 0.000 0.498 110 I N 2.922 123.507 120.570 0.024 0.000 2.294 110 I HA 0.104 4.273 4.170 -0.000 0.000 0.295 110 I C -0.074 176.062 176.117 0.033 0.000 1.098 110 I CA -0.748 60.561 61.300 0.015 0.000 1.277 110 I CB 0.538 38.538 38.000 -0.001 0.000 1.434 110 I HN 0.473 nan 8.210 nan 0.000 0.498 111 V N 8.591 128.524 119.914 0.030 0.000 2.889 111 V HA -0.197 3.923 4.120 -0.000 0.000 0.293 111 V C 1.252 177.353 176.094 0.012 0.000 1.273 111 V CA 1.117 63.425 62.300 0.014 0.000 1.365 111 V CB -0.557 31.261 31.823 -0.009 0.000 0.837 111 V HN 0.946 nan 8.190 nan 0.000 0.492 112 R N 2.566 123.067 120.500 0.001 0.000 2.716 112 R HA -0.240 4.100 4.340 -0.000 0.000 0.080 112 R C 1.709 178.152 176.300 0.237 0.000 0.891 112 R CA 1.656 57.759 56.100 0.005 0.000 1.590 112 R CB -1.964 28.337 30.300 0.000 0.000 0.586 112 R HN 0.928 nan 8.270 nan 0.000 0.680 113 A N 0.787 123.755 122.820 0.246 0.000 1.903 113 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 113 A C 2.165 179.835 177.584 0.143 0.000 1.191 113 A CA 3.438 55.638 52.037 0.272 0.000 0.638 113 A CB -1.227 17.887 19.000 0.191 0.000 0.823 113 A HN 0.784 nan 8.150 nan 0.000 0.451 114 G N -0.735 108.119 108.800 0.090 0.000 2.432 114 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 114 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 114 G C 1.326 176.264 174.900 0.062 0.000 1.135 114 G CA 0.917 46.043 45.100 0.044 0.000 0.767 114 G HN 0.716 nan 8.290 nan 0.000 0.550 115 E N 1.004 121.283 120.200 0.133 0.000 2.204 115 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 115 E C 2.765 179.471 176.600 0.177 0.000 0.990 115 E CA 1.124 57.627 56.400 0.172 0.000 0.821 115 E CB -0.122 29.708 29.700 0.217 0.000 0.750 115 E HN 0.609 nan 8.360 nan 0.000 0.477 116 S N 0.554 116.307 115.700 0.088 0.000 2.469 116 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 116 S C 1.846 176.337 174.600 -0.183 0.000 0.998 116 S CA 0.860 58.888 58.200 -0.287 0.000 0.957 116 S CB -0.180 62.427 63.200 -0.989 0.000 0.764 116 S HN 0.204 nan 8.310 nan 0.000 0.514 117 M N 0.677 120.224 119.600 -0.089 0.000 2.495 117 M HA 0.223 4.703 4.480 -0.000 0.000 0.237 117 M C 1.711 178.006 176.300 -0.009 0.000 1.131 117 M CA 0.280 55.542 55.300 -0.062 0.000 1.032 117 M CB -0.057 32.497 32.600 -0.077 0.000 1.513 117 M HN 0.335 nan 8.290 nan 0.000 0.488 118 E N 0.440 120.655 120.200 0.025 0.000 2.106 118 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 118 E C 1.969 178.593 176.600 0.041 0.000 0.984 118 E CA 1.270 57.694 56.400 0.040 0.000 0.806 118 E CB 0.002 29.740 29.700 0.064 0.000 0.750 118 E HN 0.391 nan 8.360 nan 0.000 0.458 119 S N 0.802 116.536 115.700 0.057 0.000 2.359 119 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 119 S C 2.157 176.775 174.600 0.031 0.000 1.039 119 S CA 1.288 59.524 58.200 0.060 0.000 1.042 119 S CB -0.809 62.446 63.200 0.091 0.000 0.915 119 S HN 0.504 nan 8.310 nan 0.000 0.439 120 G N 1.686 110.496 108.800 0.017 0.000 2.446 120 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 120 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 120 G C 1.405 176.301 174.900 -0.006 0.000 1.168 120 G CA 1.048 46.147 45.100 -0.002 0.000 0.771 120 G HN 0.388 nan 8.290 nan 0.000 0.551 121 L N 0.485 121.706 121.223 -0.004 0.000 2.017 121 L HA 0.079 4.418 4.340 -0.000 0.000 0.208 121 L C 2.737 179.601 176.870 -0.009 0.000 1.073 121 L CA 1.546 56.380 54.840 -0.009 0.000 0.745 121 L CB -0.418 41.640 42.059 -0.002 0.000 0.894 121 L HN 0.021 nan 8.230 nan 0.000 0.432 122 R N -0.364 120.138 120.500 0.004 0.000 2.152 122 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 122 R C 2.095 178.396 176.300 0.002 0.000 1.117 122 R CA 1.079 57.182 56.100 0.005 0.000 0.981 122 R CB -0.816 29.496 30.300 0.020 0.000 0.870 122 R HN 0.535 nan 8.270 nan 0.000 0.451 123 A N 0.533 123.355 122.820 0.003 0.000 1.969 123 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 123 A C 2.180 179.761 177.584 -0.006 0.000 1.169 123 A CA 1.700 53.738 52.037 0.002 0.000 0.635 123 A CB -0.203 18.798 19.000 0.002 0.000 0.810 123 A HN 0.212 nan 8.150 nan 0.000 0.445 124 V N -5.214 114.690 119.914 -0.016 0.000 3.263 124 V HA 0.153 4.273 4.120 -0.000 0.000 0.248 124 V C 0.836 176.897 176.094 -0.056 0.000 1.145 124 V CA 0.196 62.479 62.300 -0.028 0.000 1.107 124 V CB -0.671 31.134 31.823 -0.031 0.000 0.797 124 V HN 0.371 nan 8.190 nan 0.000 0.467 125 C N 3.108 122.374 119.300 -0.056 0.000 2.357 125 C HA 0.621 5.081 4.460 -0.000 0.000 0.300 125 C C 0.506 175.472 174.990 -0.039 0.000 1.074 125 C CA -1.104 57.870 59.018 -0.073 0.000 1.566 125 C CB -1.185 26.505 27.740 -0.084 0.000 1.791 125 C HN 0.494 nan 8.230 nan 0.000 0.415 126 R N 1.073 121.556 120.500 -0.028 0.000 2.522 126 R HA 0.416 4.756 4.340 -0.000 0.000 0.284 126 R C 1.428 177.721 176.300 -0.011 0.000 1.032 126 R CA 1.114 57.207 56.100 -0.012 0.000 1.049 126 R CB -0.083 30.215 30.300 -0.004 0.000 0.956 126 R HN 0.967 nan 8.270 nan 0.000 0.422 127 G N 1.307 110.105 108.800 -0.003 0.000 2.155 127 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 127 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 127 G C 0.178 175.075 174.900 -0.004 0.000 0.983 127 G CA 0.112 45.211 45.100 -0.001 0.000 0.676 127 G HN 0.572 nan 8.290 nan 0.000 0.528 128 V N 1.177 121.087 119.914 -0.008 0.000 2.673 128 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 128 V C 1.310 177.407 176.094 0.005 0.000 1.046 128 V CA -0.139 62.156 62.300 -0.008 0.000 1.126 128 V CB 0.273 32.088 31.823 -0.014 0.000 0.934 128 V HN 0.440 nan 8.190 nan 0.000 0.487 129 R N 6.217 126.722 120.500 0.008 0.000 2.537 129 R HA 0.395 4.735 4.340 -0.000 0.000 0.280 129 R C -0.593 175.719 176.300 0.020 0.000 1.058 129 R CA 0.039 56.147 56.100 0.014 0.000 1.057 129 R CB 0.510 30.818 30.300 0.014 0.000 0.973 129 R HN 0.635 nan 8.270 nan 0.000 0.438 130 I N 1.500 122.085 120.570 0.024 0.000 2.447 130 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 130 I C 0.508 176.645 176.117 0.033 0.000 1.023 130 I CA -0.511 60.807 61.300 0.029 0.000 1.083 130 I CB 2.178 40.198 38.000 0.034 0.000 1.245 130 I HN 0.657 nan 8.210 nan 0.000 0.434 131 G N 5.023 113.841 108.800 0.030 0.000 2.461 131 G HA2 0.698 4.658 3.960 -0.000 0.000 0.329 131 G HA3 0.698 4.658 3.960 -0.000 0.000 0.329 131 G C -1.002 173.925 174.900 0.046 0.000 1.170 131 G CA -0.521 44.597 45.100 0.030 0.000 0.935 131 G HN 0.506 nan 8.290 nan 0.000 0.492 132 K N -0.179 120.262 120.400 0.070 0.000 2.422 132 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 132 K C -1.252 175.415 176.600 0.112 0.000 0.933 132 K CA -0.555 55.795 56.287 0.104 0.000 0.798 132 K CB 2.827 35.426 32.500 0.165 0.000 1.238 132 K HN 0.326 nan 8.250 nan 0.000 0.428 133 I N 3.356 123.980 120.570 0.090 0.000 2.534 133 I HA 0.176 4.346 4.170 -0.000 0.000 0.286 133 I C -1.455 174.710 176.117 0.080 0.000 1.094 133 I CA -0.916 60.427 61.300 0.071 0.000 1.055 133 I CB 1.752 39.752 38.000 -0.001 0.000 1.225 133 I HN 0.324 nan 8.210 nan 0.000 0.435 134 L N 8.449 129.750 121.223 0.130 0.000 2.264 134 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 134 L C -0.748 176.150 176.870 0.046 0.000 1.039 134 L CA 0.158 55.044 54.840 0.078 0.000 0.829 134 L CB 0.449 42.557 42.059 0.082 0.000 1.211 134 L HN 0.391 nan 8.230 nan 0.000 0.427 135 I N 4.423 125.001 120.570 0.014 0.000 2.498 135 I HA 0.506 4.676 4.170 -0.000 0.000 0.301 135 I C -0.382 175.731 176.117 -0.006 0.000 0.984 135 I CA -0.582 60.716 61.300 -0.004 0.000 1.204 135 I CB 1.845 39.831 38.000 -0.024 0.000 1.362 135 I HN 0.635 nan 8.210 nan 0.000 0.471 136 Q N 4.278 124.071 119.800 -0.012 0.000 2.320 136 Q HA 0.389 4.729 4.340 -0.000 0.000 0.272 136 Q C -1.386 174.599 176.000 -0.025 0.000 1.023 136 Q CA -0.757 55.037 55.803 -0.016 0.000 0.855 136 Q CB 2.065 30.797 28.738 -0.009 0.000 1.367 136 Q HN 0.501 nan 8.270 nan 0.000 0.406 137 R N 1.932 122.411 120.500 -0.035 0.000 2.438 137 R HA 0.150 4.490 4.340 -0.000 0.000 0.287 137 R C -0.724 175.552 176.300 -0.039 0.000 1.077 137 R CA -0.444 55.628 56.100 -0.047 0.000 1.034 137 R CB 0.504 30.761 30.300 -0.071 0.000 0.993 137 R HN 0.642 nan 8.270 nan 0.000 0.459 138 D N 1.720 122.098 120.400 -0.037 0.000 2.493 138 D HA -0.076 4.564 4.640 -0.000 0.000 0.240 138 D C 0.606 176.887 176.300 -0.033 0.000 1.142 138 D CA 0.433 54.415 54.000 -0.029 0.000 0.872 138 D CB 0.843 41.627 40.800 -0.027 0.000 1.173 138 D HN 0.452 nan 8.370 nan 0.000 0.467 139 E N 1.551 121.736 120.200 -0.025 0.000 2.209 139 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 139 E C 1.165 177.751 176.600 -0.024 0.000 0.993 139 E CA 1.284 57.670 56.400 -0.024 0.000 0.819 139 E CB 0.120 29.811 29.700 -0.016 0.000 0.745 139 E HN 0.551 nan 8.360 nan 0.000 0.477 140 T N -0.472 114.068 114.554 -0.022 0.000 3.146 140 T HA -0.025 4.325 4.350 -0.000 0.000 0.235 140 T C 2.039 176.724 174.700 -0.025 0.000 0.985 140 T CA 0.779 62.867 62.100 -0.020 0.000 1.265 140 T CB -0.410 68.449 68.868 -0.014 0.000 0.946 140 T HN 0.005 nan 8.240 nan 0.000 0.418 141 T N 1.533 116.072 114.554 -0.025 0.000 2.881 141 T HA 0.160 4.510 4.350 -0.000 0.000 0.270 141 T C 1.542 176.217 174.700 -0.042 0.000 1.068 141 T CA 1.153 63.236 62.100 -0.028 0.000 1.131 141 T CB -0.599 68.255 68.868 -0.024 0.000 0.871 141 T HN 0.618 nan 8.240 nan 0.000 0.479 142 A N 0.907 123.696 122.820 -0.052 0.000 2.899 142 A HA -0.188 4.131 4.320 -0.000 0.000 0.257 142 A C 0.371 177.907 177.584 -0.080 0.000 1.335 142 A CA 1.365 53.355 52.037 -0.078 0.000 0.924 142 A CB -2.153 16.786 19.000 -0.102 0.000 1.105 142 A HN 0.703 nan 8.150 nan 0.000 0.765 143 E N -1.145 119.021 120.200 -0.057 0.000 2.212 143 E HA 0.695 5.045 4.350 -0.000 0.000 0.270 143 E C -2.863 173.710 176.600 -0.045 0.000 0.956 143 E CA -2.831 53.538 56.400 -0.052 0.000 0.825 143 E CB 0.288 29.965 29.700 -0.038 0.000 1.167 143 E HN 0.178 nan 8.360 nan 0.000 0.400 144 P HA -0.000 nan 4.420 nan 0.000 0.261 144 P C -0.929 176.354 177.300 -0.029 0.000 1.203 144 P CA 0.229 63.306 63.100 -0.038 0.000 0.767 144 P CB 0.334 32.011 31.700 -0.039 0.000 0.785 145 K N 3.015 123.400 120.400 -0.025 0.000 2.259 145 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 145 K C -0.578 176.014 176.600 -0.014 0.000 0.936 145 K CA -1.167 55.108 56.287 -0.019 0.000 0.810 145 K CB 2.049 34.541 32.500 -0.015 0.000 1.143 145 K HN 0.250 nan 8.250 nan 0.000 0.427 146 L N 4.595 125.809 121.223 -0.014 0.000 2.295 146 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 146 L C 0.671 177.544 176.870 0.004 0.000 1.079 146 L CA 0.465 55.298 54.840 -0.011 0.000 0.830 146 L CB -0.138 41.906 42.059 -0.025 0.000 1.200 146 L HN 0.697 nan 8.230 nan 0.000 0.438 147 I N 4.499 125.087 120.570 0.030 0.000 2.494 147 I HA 0.037 4.207 4.170 -0.000 0.000 0.250 147 I C -0.325 175.864 176.117 0.120 0.000 1.112 147 I CA 0.370 61.705 61.300 0.057 0.000 1.438 147 I CB 0.135 38.168 38.000 0.055 0.000 1.111 147 I HN 0.603 nan 8.210 nan 0.000 0.431 148 Y N 1.819 122.103 120.300 -0.026 0.000 2.544 148 Y HA 0.459 5.009 4.550 -0.000 0.000 0.342 148 Y C -1.634 174.250 175.900 -0.026 0.000 1.062 148 Y CA -1.282 56.803 58.100 -0.024 0.000 1.023 148 Y CB 1.426 39.872 38.460 -0.023 0.000 1.308 148 Y HN 0.163 nan 8.280 nan 0.000 0.457 149 E N 3.625 123.442 120.200 -0.639 0.000 2.347 149 E HA 0.432 4.782 4.350 -0.000 0.000 0.285 149 E C -2.261 174.018 176.600 -0.536 0.000 0.925 149 E CA -1.020 55.153 56.400 -0.379 0.000 0.779 149 E CB 1.931 31.525 29.700 -0.177 0.000 1.233 149 E HN 0.311 nan 8.360 nan 0.000 0.414 150 K N 3.750 124.005 120.400 -0.241 0.000 2.664 150 K HA 0.451 4.771 4.320 -0.000 0.000 0.234 150 K C -1.460 175.118 176.600 -0.037 0.000 0.980 150 K CA -0.347 55.859 56.287 -0.135 0.000 0.996 150 K CB 0.728 33.232 32.500 0.007 0.000 1.190 150 K HN 0.768 nan 8.250 nan 0.000 0.479 151 L N 3.283 124.474 121.223 -0.053 0.000 2.319 151 L HA 0.621 4.961 4.340 -0.000 0.000 0.267 151 L C -1.837 175.020 176.870 -0.022 0.000 1.011 151 L CA -2.182 52.641 54.840 -0.028 0.000 0.818 151 L CB 1.462 43.497 42.059 -0.040 0.000 1.316 151 L HN 0.363 nan 8.230 nan 0.000 0.432 152 P HA 0.027 nan 4.420 nan 0.000 0.268 152 P C 0.251 177.543 177.300 -0.013 0.000 1.204 152 P CA -0.183 62.913 63.100 -0.006 0.000 0.768 152 P CB 1.197 32.898 31.700 0.002 0.000 0.842 153 A N 3.464 126.276 122.820 -0.013 0.000 1.986 153 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 153 A C 1.261 178.837 177.584 -0.014 0.000 1.171 153 A CA 2.024 54.052 52.037 -0.016 0.000 0.640 153 A CB -0.815 18.178 19.000 -0.012 0.000 0.811 153 A HN 0.693 nan 8.150 nan 0.000 0.451 154 D N -1.162 119.233 120.400 -0.008 0.000 2.559 154 D HA 0.104 4.743 4.640 -0.000 0.000 0.234 154 D C 0.976 177.275 176.300 -0.002 0.000 1.226 154 D CA -0.377 53.620 54.000 -0.005 0.000 0.830 154 D CB -0.722 40.079 40.800 0.001 0.000 1.028 154 D HN 0.456 nan 8.370 nan 0.000 0.492 155 I N 1.323 121.888 120.570 -0.008 0.000 2.423 155 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 155 I C 2.379 178.485 176.117 -0.019 0.000 1.151 155 I CA 1.071 62.366 61.300 -0.008 0.000 1.421 155 I CB 0.130 38.119 38.000 -0.019 0.000 1.079 155 I HN 0.037 nan 8.210 nan 0.000 0.431 156 R N 0.877 121.361 120.500 -0.027 0.000 2.193 156 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 156 R C 0.894 177.172 176.300 -0.036 0.000 1.110 156 R CA 1.560 57.636 56.100 -0.040 0.000 0.988 156 R CB -0.466 29.812 30.300 -0.036 0.000 0.871 156 R HN 0.484 nan 8.270 nan 0.000 0.458 157 E N 0.848 121.043 120.200 -0.008 0.000 2.496 157 E HA 0.162 4.512 4.350 -0.000 0.000 0.202 157 E C -0.540 176.099 176.600 0.065 0.000 1.021 157 E CA -0.280 56.129 56.400 0.016 0.000 1.015 157 E CB 0.560 30.276 29.700 0.027 0.000 1.102 157 E HN 0.375 nan 8.360 nan 0.000 0.452 158 R N -0.468 120.065 120.500 0.054 0.000 2.888 158 R HA 0.468 4.808 4.340 -0.000 0.000 0.264 158 R C -1.135 175.233 176.300 0.114 0.000 1.045 158 R CA -0.964 55.231 56.100 0.159 0.000 0.962 158 R CB 0.836 31.217 30.300 0.135 0.000 1.210 158 R HN -0.081 nan 8.270 nan 0.000 0.479 159 W N 0.724 122.082 121.300 0.097 0.000 2.316 159 W HA 0.414 5.074 4.660 -0.000 0.000 0.311 159 W C -0.399 176.135 176.519 0.025 0.000 1.217 159 W CA -0.230 57.141 57.345 0.043 0.000 1.199 159 W CB 1.354 30.835 29.460 0.035 0.000 1.202 159 W HN 0.105 nan 8.180 nan 0.000 0.528 160 V N 5.260 125.273 119.914 0.165 0.000 2.427 160 V HA 0.259 4.379 4.120 -0.000 0.000 0.286 160 V C -0.108 176.061 176.094 0.126 0.000 1.034 160 V CA -1.005 61.356 62.300 0.102 0.000 0.893 160 V CB 1.397 33.228 31.823 0.012 0.000 0.982 160 V HN 0.351 nan 8.190 nan 0.000 0.452 161 M N 5.738 125.400 119.600 0.105 0.000 2.495 161 M HA 0.403 4.883 4.480 -0.000 0.000 0.346 161 M C -0.785 175.565 176.300 0.083 0.000 1.251 161 M CA -0.531 54.829 55.300 0.099 0.000 1.249 161 M CB 0.579 33.222 32.600 0.072 0.000 1.229 161 M HN 0.555 nan 8.290 nan 0.000 0.450 162 L N 5.197 126.480 121.223 0.101 0.000 2.385 162 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 162 L C -1.366 175.610 176.870 0.176 0.000 1.106 162 L CA 0.133 55.023 54.840 0.083 0.000 0.856 162 L CB 0.072 42.128 42.059 -0.006 0.000 1.186 162 L HN 0.370 nan 8.230 nan 0.000 0.453 163 L N 5.491 126.778 121.223 0.106 0.000 2.275 163 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 163 L C -0.398 176.534 176.870 0.104 0.000 1.046 163 L CA -0.199 54.700 54.840 0.098 0.000 0.805 163 L CB 0.880 42.961 42.059 0.036 0.000 1.193 163 L HN 0.565 nan 8.230 nan 0.000 0.426 164 D N 4.646 125.128 120.400 0.137 0.000 2.484 164 D HA 0.212 4.852 4.640 -0.000 0.000 0.206 164 D C -2.067 174.225 176.300 -0.014 0.000 1.322 164 D CA -0.818 53.241 54.000 0.098 0.000 0.913 164 D CB 2.619 43.533 40.800 0.191 0.000 1.559 164 D HN 0.151 nan 8.370 nan 0.000 0.565 165 P HA -0.135 nan 4.420 nan 0.000 0.216 165 P C 0.538 177.681 177.300 -0.262 0.000 1.153 165 P CA 1.041 63.881 63.100 -0.434 0.000 0.858 165 P CB 0.527 31.601 31.700 -1.044 0.000 0.789 166 M N -1.440 118.096 119.600 -0.106 0.000 2.578 166 M HA 0.376 4.856 4.480 -0.000 0.000 0.321 166 M C -0.672 175.677 176.300 0.082 0.000 1.182 166 M CA -0.695 54.608 55.300 0.005 0.000 0.965 166 M CB 2.596 35.245 32.600 0.081 0.000 1.694 166 M HN -0.177 nan 8.290 nan 0.000 0.461 167 C N 2.320 121.672 119.300 0.088 0.000 3.123 167 C HA 0.733 5.193 4.460 -0.000 0.000 0.284 167 C C 0.767 175.815 174.990 0.097 0.000 1.076 167 C CA -0.302 58.794 59.018 0.129 0.000 1.416 167 C CB -0.715 27.130 27.740 0.175 0.000 1.841 167 C HN 1.015 nan 8.230 nan 0.000 0.501 168 A N 3.084 125.964 122.820 0.099 0.000 1.922 168 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 168 A C 2.069 179.708 177.584 0.092 0.000 1.370 168 A CA 1.551 53.649 52.037 0.103 0.000 0.627 168 A CB -0.842 18.232 19.000 0.124 0.000 1.060 168 A HN 0.982 nan 8.150 nan 0.000 0.487 169 T N -4.399 110.207 114.554 0.086 0.000 3.065 169 T HA 0.440 4.790 4.350 -0.000 0.000 0.252 169 T C 1.070 175.794 174.700 0.039 0.000 1.099 169 T CA 1.247 63.394 62.100 0.078 0.000 1.063 169 T CB 0.389 69.307 68.868 0.083 0.000 0.948 169 T HN 1.942 nan 8.240 nan 0.000 0.506 170 A N 0.162 122.999 122.820 0.029 0.000 3.172 170 A HA -0.125 4.195 4.320 -0.000 0.000 0.263 170 A C 1.900 179.467 177.584 -0.027 0.000 1.215 170 A CA 1.479 53.516 52.037 -0.001 0.000 1.065 170 A CB -2.482 16.514 19.000 -0.007 0.000 1.148 170 A HN 0.998 nan 8.150 nan 0.000 0.904 171 G N 0.011 108.800 108.800 -0.019 0.000 2.422 171 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 171 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 171 G C 1.784 176.657 174.900 -0.046 0.000 1.146 171 G CA 1.877 46.958 45.100 -0.031 0.000 0.769 171 G HN 1.794 nan 8.290 nan 0.000 0.547 172 S N -0.614 115.054 115.700 -0.053 0.000 2.478 172 S HA 0.087 4.557 4.470 -0.000 0.000 0.222 172 S C 2.159 176.693 174.600 -0.109 0.000 1.008 172 S CA 0.980 59.141 58.200 -0.064 0.000 0.928 172 S CB 0.272 63.446 63.200 -0.044 0.000 0.781 172 S HN 0.154 nan 8.310 nan 0.000 0.518 173 V N 0.858 120.679 119.914 -0.155 0.000 2.649 173 V HA -0.021 4.099 4.120 -0.000 0.000 0.248 173 V C 2.327 178.244 176.094 -0.294 0.000 1.054 173 V CA 1.405 63.524 62.300 -0.303 0.000 1.073 173 V CB -0.734 30.767 31.823 -0.536 0.000 0.699 173 V HN 0.748 nan 8.190 nan 0.000 0.463 174 C N 0.093 119.296 119.300 -0.161 0.000 2.440 174 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 174 C C 2.585 177.537 174.990 -0.062 0.000 1.295 174 C CA 1.491 60.487 59.018 -0.036 0.000 1.738 174 C CB -0.836 26.969 27.740 0.109 0.000 1.987 174 C HN 0.644 nan 8.230 nan 0.000 0.492 175 K N 1.559 121.917 120.400 -0.069 0.000 2.097 175 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 175 K C 2.013 178.545 176.600 -0.112 0.000 1.049 175 K CA 1.615 57.865 56.287 -0.062 0.000 0.933 175 K CB -0.367 32.102 32.500 -0.053 0.000 0.717 175 K HN 0.380 nan 8.250 nan 0.000 0.442 176 A N 0.683 123.409 122.820 -0.157 0.000 1.877 176 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 176 A C 2.148 179.591 177.584 -0.235 0.000 1.186 176 A CA 1.633 53.565 52.037 -0.176 0.000 0.620 176 A CB -0.647 18.238 19.000 -0.192 0.000 0.822 176 A HN 0.336 nan 8.150 nan 0.000 0.443 177 I N -0.544 119.810 120.570 -0.360 0.000 2.361 177 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 177 I C 2.501 178.351 176.117 -0.445 0.000 1.133 177 I CA 1.523 62.515 61.300 -0.513 0.000 1.413 177 I CB -0.336 37.105 38.000 -0.931 0.000 1.073 177 I HN 0.550 nan 8.210 nan 0.000 0.424 178 E N 1.236 121.255 120.200 -0.301 0.000 2.017 178 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 178 E C 2.367 178.908 176.600 -0.099 0.000 0.997 178 E CA 2.234 58.567 56.400 -0.112 0.000 0.804 178 E CB 0.028 29.723 29.700 -0.008 0.000 0.757 178 E HN 0.391 nan 8.360 nan 0.000 0.448 179 V N -0.239 119.614 119.914 -0.102 0.000 2.490 179 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 179 V C 2.286 178.323 176.094 -0.095 0.000 1.061 179 V CA 1.220 63.470 62.300 -0.084 0.000 1.064 179 V CB -0.524 31.252 31.823 -0.079 0.000 0.670 179 V HN 0.185 nan 8.190 nan 0.000 0.461 180 L N -0.703 120.443 121.223 -0.128 0.000 2.093 180 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 180 L C 2.359 179.160 176.870 -0.115 0.000 1.085 180 L CA 1.771 56.536 54.840 -0.125 0.000 0.755 180 L CB -1.086 40.877 42.059 -0.159 0.000 0.904 180 L HN 0.335 nan 8.230 nan 0.000 0.435 181 L N -0.997 120.151 121.223 -0.126 0.000 2.109 181 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 181 L C 2.562 179.397 176.870 -0.058 0.000 1.086 181 L CA 1.295 56.081 54.840 -0.090 0.000 0.760 181 L CB -0.674 41.341 42.059 -0.073 0.000 0.910 181 L HN 0.199 nan 8.230 nan 0.000 0.437 182 R N -0.761 119.707 120.500 -0.054 0.000 2.328 182 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 182 R C 1.315 177.589 176.300 -0.044 0.000 1.056 182 R CA 0.669 56.745 56.100 -0.040 0.000 1.016 182 R CB 0.001 30.279 30.300 -0.037 0.000 0.872 182 R HN 0.325 nan 8.270 nan 0.000 0.471 183 L N -1.289 119.902 121.223 -0.054 0.000 2.728 183 L HA 0.320 4.659 4.340 -0.000 0.000 0.238 183 L C 0.977 177.817 176.870 -0.049 0.000 1.143 183 L CA 0.351 55.160 54.840 -0.051 0.000 0.937 183 L CB 1.024 43.049 42.059 -0.057 0.000 1.225 183 L HN 0.424 nan 8.230 nan 0.000 0.507 184 G N 0.692 109.462 108.800 -0.051 0.000 2.176 184 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 184 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 184 G C 0.324 175.184 174.900 -0.066 0.000 0.986 184 G CA 0.098 45.167 45.100 -0.051 0.000 0.643 184 G HN 0.217 nan 8.290 nan 0.000 0.522 185 V N -0.982 118.883 119.914 -0.081 0.000 2.614 185 V HA 0.775 4.895 4.120 -0.000 0.000 0.291 185 V C 0.496 176.514 176.094 -0.126 0.000 1.049 185 V CA -1.078 61.157 62.300 -0.108 0.000 1.038 185 V CB 1.220 32.975 31.823 -0.112 0.000 0.980 185 V HN 0.193 nan 8.190 nan 0.000 0.481 186 K N 3.678 123.979 120.400 -0.165 0.000 2.350 186 K HA 0.198 4.518 4.320 -0.000 0.000 0.279 186 K C 1.082 177.573 176.600 -0.182 0.000 1.027 186 K CA 0.624 56.809 56.287 -0.170 0.000 0.969 186 K CB 0.821 33.191 32.500 -0.217 0.000 0.954 186 K HN 0.922 nan 8.250 nan 0.000 0.474 187 E N 2.539 122.670 120.200 -0.114 0.000 2.085 187 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 187 E C 0.765 177.311 176.600 -0.090 0.000 0.994 187 E CA 1.263 57.616 56.400 -0.079 0.000 0.801 187 E CB 0.269 29.978 29.700 0.016 0.000 0.743 187 E HN 0.623 nan 8.360 nan 0.000 0.453 188 E N 0.478 120.608 120.200 -0.117 0.000 2.485 188 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 188 E C 0.871 177.272 176.600 -0.333 0.000 1.098 188 E CA 0.389 56.718 56.400 -0.119 0.000 0.878 188 E CB 0.018 29.672 29.700 -0.077 0.000 0.939 188 E HN 0.263 nan 8.360 nan 0.000 0.503 189 R N 0.399 120.610 120.500 -0.482 0.000 2.535 189 R HA 0.299 4.639 4.340 -0.000 0.000 0.323 189 R C -0.102 176.034 176.300 -0.273 0.000 0.979 189 R CA -0.325 55.224 56.100 -0.918 0.000 1.120 189 R CB 0.774 30.340 30.300 -1.224 0.000 1.306 189 R HN 0.062 nan 8.270 nan 0.000 0.540 190 I N 2.658 123.166 120.570 -0.104 0.000 2.304 190 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 190 I C -0.097 176.093 176.117 0.122 0.000 1.018 190 I CA -0.582 60.717 61.300 -0.002 0.000 1.260 190 I CB 1.175 39.129 38.000 -0.076 0.000 1.390 190 I HN -0.047 nan 8.210 nan 0.000 0.475 191 I N 7.272 127.952 120.570 0.184 0.000 2.307 191 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 191 I C -0.036 176.214 176.117 0.221 0.000 1.054 191 I CA -0.506 60.920 61.300 0.210 0.000 1.218 191 I CB 0.525 38.642 38.000 0.196 0.000 1.398 191 I HN 0.408 nan 8.210 nan 0.000 0.475 192 F N 7.944 127.907 119.950 0.023 0.000 2.434 192 F HA 0.339 4.865 4.527 -0.000 0.000 0.358 192 F C 0.365 176.161 175.800 -0.007 0.000 1.136 192 F CA -0.848 57.140 58.000 -0.020 0.000 1.157 192 F CB 0.805 39.765 39.000 -0.067 0.000 1.167 192 F HN 0.345 nan 8.300 nan 0.000 0.539 193 V N 6.338 126.273 119.914 0.034 0.000 2.370 193 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 193 V C -0.930 174.932 176.094 -0.386 0.000 1.029 193 V CA -0.474 61.715 62.300 -0.184 0.000 0.870 193 V CB 1.253 33.044 31.823 -0.054 0.000 0.984 193 V HN 0.869 nan 8.190 nan 0.000 0.451 194 N N 4.142 122.528 118.700 -0.525 0.000 2.284 194 N HA 0.481 5.221 4.740 -0.000 0.000 0.289 194 N C 0.042 175.373 175.510 -0.298 0.000 1.179 194 N CA -0.713 52.040 53.050 -0.495 0.000 0.774 194 N CB 2.573 40.555 38.487 -0.842 0.000 1.548 194 N HN 0.625 nan 8.380 nan 0.000 0.473 195 I N 0.465 120.882 120.570 -0.256 0.000 2.499 195 I HA 0.183 4.353 4.170 -0.000 0.000 0.243 195 I C 0.581 176.623 176.117 -0.124 0.000 1.085 195 I CA 0.414 61.599 61.300 -0.191 0.000 1.422 195 I CB 0.300 38.153 38.000 -0.246 0.000 1.165 195 I HN 0.344 nan 8.210 nan 0.000 0.440 196 L N 0.978 122.137 121.223 -0.106 0.000 2.385 196 L HA 0.740 5.080 4.340 -0.000 0.000 0.273 196 L C -1.247 175.606 176.870 -0.029 0.000 0.990 196 L CA -0.453 54.364 54.840 -0.039 0.000 0.821 196 L CB 1.889 43.959 42.059 0.019 0.000 1.279 196 L HN 0.031 nan 8.230 nan 0.000 0.412 197 A N 3.524 126.337 122.820 -0.012 0.000 2.454 197 A HA 0.899 5.219 4.320 -0.000 0.000 0.302 197 A C -1.016 176.588 177.584 0.034 0.000 1.079 197 A CA -0.363 51.679 52.037 0.007 0.000 0.731 197 A CB 1.826 20.813 19.000 -0.021 0.000 1.299 197 A HN 0.854 nan 8.150 nan 0.000 0.413 198 A N 2.053 124.903 122.820 0.048 0.000 2.312 198 A HA 0.739 5.059 4.320 -0.000 0.000 0.326 198 A C -1.933 175.680 177.584 0.047 0.000 1.172 198 A CA -1.765 50.305 52.037 0.055 0.000 0.821 198 A CB 0.416 19.456 19.000 0.067 0.000 1.166 198 A HN 0.480 nan 8.150 nan 0.000 0.493 199 P HA -0.288 nan 4.420 nan 0.000 0.215 199 P C 1.470 178.802 177.300 0.053 0.000 1.163 199 P CA 2.175 65.314 63.100 0.064 0.000 0.894 199 P CB 0.052 31.803 31.700 0.084 0.000 0.791 200 Q N -1.033 118.801 119.800 0.057 0.000 2.170 200 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 200 Q C 2.203 178.223 176.000 0.034 0.000 0.976 200 Q CA 1.838 57.674 55.803 0.055 0.000 0.858 200 Q CB -1.569 27.203 28.738 0.057 0.000 0.907 200 Q HN 0.162 nan 8.270 nan 0.000 0.433 201 G N 1.909 110.729 108.800 0.032 0.000 2.421 201 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 201 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 201 G C 1.479 176.368 174.900 -0.019 0.000 1.171 201 G CA 0.949 46.064 45.100 0.025 0.000 0.775 201 G HN 0.325 nan 8.290 nan 0.000 0.543 202 I N 0.344 120.884 120.570 -0.050 0.000 2.179 202 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 202 I C 2.783 178.729 176.117 -0.285 0.000 1.088 202 I CA 1.119 62.329 61.300 -0.150 0.000 1.357 202 I CB -0.303 37.595 38.000 -0.171 0.000 1.051 202 I HN 0.246 nan 8.210 nan 0.000 0.409 203 E N 0.702 120.771 120.200 -0.217 0.000 2.033 203 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 203 E C 2.325 178.936 176.600 0.018 0.000 1.011 203 E CA 1.560 57.922 56.400 -0.064 0.000 0.815 203 E CB -0.224 29.556 29.700 0.134 0.000 0.755 203 E HN 0.358 nan 8.360 nan 0.000 0.451 204 R N 0.712 121.214 120.500 0.003 0.000 2.083 204 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 204 R C 2.376 178.652 176.300 -0.039 0.000 1.137 204 R CA 1.552 57.652 56.100 -0.000 0.000 0.951 204 R CB -0.254 30.047 30.300 0.000 0.000 0.851 204 R HN 0.029 nan 8.270 nan 0.000 0.434 205 V N 0.487 120.338 119.914 -0.104 0.000 2.252 205 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 205 V C 1.952 177.910 176.094 -0.227 0.000 1.056 205 V CA 1.888 64.070 62.300 -0.196 0.000 1.022 205 V CB -0.595 30.999 31.823 -0.383 0.000 0.641 205 V HN 0.258 nan 8.190 nan 0.000 0.445 206 F N 0.049 119.995 119.950 -0.006 0.000 2.748 206 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 206 F C 2.160 178.017 175.800 0.095 0.000 1.154 206 F CA 0.826 58.868 58.000 0.070 0.000 1.446 206 F CB -0.384 38.678 39.000 0.104 0.000 1.112 206 F HN 0.078 nan 8.300 nan 0.000 0.584 207 K N 0.577 121.078 120.400 0.168 0.000 2.076 207 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 207 K C 1.667 178.248 176.600 -0.033 0.000 1.051 207 K CA 1.338 57.684 56.287 0.098 0.000 0.949 207 K CB 0.085 32.623 32.500 0.063 0.000 0.726 207 K HN 0.239 nan 8.250 nan 0.000 0.443 208 E N -0.972 119.128 120.200 -0.166 0.000 2.075 208 E HA -0.059 4.290 4.350 -0.000 0.000 0.190 208 E C -0.189 176.013 176.600 -0.663 0.000 0.969 208 E CA 0.724 56.834 56.400 -0.483 0.000 0.815 208 E CB 0.286 29.563 29.700 -0.704 0.000 0.776 208 E HN 0.231 nan 8.360 nan 0.000 0.457 209 Y N 0.650 120.938 120.300 -0.019 0.000 2.837 209 Y HA 0.215 4.765 4.550 -0.000 0.000 0.356 209 Y C -1.872 174.077 175.900 0.082 0.000 1.035 209 Y CA -2.051 56.041 58.100 -0.012 0.000 1.165 209 Y CB 1.045 39.452 38.460 -0.088 0.000 1.147 209 Y HN 0.088 nan 8.280 nan 0.000 0.628 210 P HA -0.126 nan 4.420 nan 0.000 0.230 210 P C 0.551 178.071 177.300 0.367 0.000 1.158 210 P CA 1.190 64.518 63.100 0.380 0.000 0.769 210 P CB 0.470 32.302 31.700 0.220 0.000 0.807 211 K N 0.002 120.559 120.400 0.261 0.000 2.393 211 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 211 K C 1.105 177.834 176.600 0.215 0.000 1.026 211 K CA -0.036 56.371 56.287 0.200 0.000 1.064 211 K CB 0.275 32.842 32.500 0.112 0.000 0.833 211 K HN 0.111 nan 8.250 nan 0.000 0.521 212 V N -0.614 119.455 119.914 0.259 0.000 3.264 212 V HA 0.279 4.399 4.120 -0.000 0.000 0.304 212 V C -0.014 176.305 176.094 0.375 0.000 1.086 212 V CA -0.845 61.580 62.300 0.209 0.000 1.090 212 V CB 0.807 32.672 31.823 0.070 0.000 1.112 212 V HN 0.055 nan 8.190 nan 0.000 0.472 213 R N 1.803 122.485 120.500 0.303 0.000 2.562 213 R HA 0.655 4.995 4.340 -0.000 0.000 0.298 213 R C -0.826 175.665 176.300 0.319 0.000 0.961 213 R CA -0.682 55.620 56.100 0.337 0.000 0.881 213 R CB 2.011 32.461 30.300 0.250 0.000 1.159 213 R HN 0.909 nan 8.270 nan 0.000 0.450 214 M N 3.070 122.880 119.600 0.350 0.000 2.321 214 M HA 0.380 4.860 4.480 -0.000 0.000 0.315 214 M C -1.564 174.775 176.300 0.065 0.000 1.052 214 M CA -0.828 54.584 55.300 0.187 0.000 0.936 214 M CB 1.852 34.594 32.600 0.237 0.000 1.639 214 M HN 0.294 nan 8.290 nan 0.000 0.433 215 V N 3.791 123.671 119.914 -0.056 0.000 2.378 215 V HA 0.605 4.725 4.120 -0.000 0.000 0.288 215 V C -0.207 175.799 176.094 -0.148 0.000 1.016 215 V CA -0.407 61.858 62.300 -0.057 0.000 0.840 215 V CB 1.559 33.365 31.823 -0.028 0.000 0.994 215 V HN 0.943 nan 8.190 nan 0.000 0.431 216 T N 2.975 117.466 114.554 -0.106 0.000 2.887 216 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 216 T C 0.612 175.269 174.700 -0.072 0.000 1.087 216 T CA 0.432 62.455 62.100 -0.130 0.000 1.009 216 T CB 2.151 70.938 68.868 -0.135 0.000 1.203 216 T HN 0.675 nan 8.240 nan 0.000 0.518 217 A N 0.985 123.762 122.820 -0.072 0.000 2.229 217 A HA 0.830 5.150 4.320 -0.000 0.000 0.211 217 A C 0.726 178.296 177.584 -0.024 0.000 1.193 217 A CA 0.645 52.657 52.037 -0.042 0.000 0.879 217 A CB 0.043 19.013 19.000 -0.050 0.000 0.911 217 A HN 1.338 nan 8.150 nan 0.000 0.492 218 A N -0.843 121.962 122.820 -0.026 0.000 2.566 218 A HA 0.578 4.898 4.320 -0.000 0.000 0.297 218 A C -1.509 176.077 177.584 0.003 0.000 1.059 218 A CA -0.304 51.731 52.037 -0.003 0.000 0.691 218 A CB 1.111 20.110 19.000 -0.003 0.000 1.282 218 A HN 0.480 nan 8.150 nan 0.000 0.401 219 V N 2.863 122.791 119.914 0.023 0.000 2.376 219 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 219 V C -0.483 175.636 176.094 0.042 0.000 1.015 219 V CA -0.495 61.824 62.300 0.033 0.000 0.834 219 V CB 1.112 32.962 31.823 0.046 0.000 1.001 219 V HN 0.956 nan 8.190 nan 0.000 0.428 220 D N 1.978 122.404 120.400 0.044 0.000 2.447 220 D HA 0.298 4.938 4.640 -0.000 0.000 0.265 220 D C 1.371 177.702 176.300 0.052 0.000 1.250 220 D CA -0.168 53.862 54.000 0.049 0.000 1.046 220 D CB 0.972 41.804 40.800 0.054 0.000 1.095 220 D HN 0.535 nan 8.370 nan 0.000 0.555 221 I N -1.676 118.924 120.570 0.050 0.000 2.339 221 I HA 0.077 4.247 4.170 -0.000 0.000 0.245 221 I C 0.634 176.780 176.117 0.047 0.000 1.096 221 I CA 0.692 62.020 61.300 0.048 0.000 1.408 221 I CB 0.153 38.179 38.000 0.042 0.000 1.092 221 I HN 0.476 nan 8.210 nan 0.000 0.423 222 C N -0.779 118.549 119.300 0.047 0.000 3.254 222 C HA 0.627 5.087 4.460 -0.000 0.000 0.374 222 C C -0.899 174.119 174.990 0.047 0.000 1.710 222 C CA -1.378 57.665 59.018 0.042 0.000 1.149 222 C CB 0.874 28.631 27.740 0.029 0.000 2.019 222 C HN 0.377 nan 8.230 nan 0.000 0.427 223 L N 2.630 123.870 121.223 0.028 0.000 2.354 223 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 223 L C -0.355 176.505 176.870 -0.017 0.000 1.005 223 L CA -0.370 54.485 54.840 0.025 0.000 0.819 223 L CB 1.798 43.861 42.059 0.006 0.000 1.311 223 L HN 0.964 nan 8.230 nan 0.000 0.423 224 N N -0.131 118.572 118.700 0.004 0.000 2.491 224 N HA 0.199 4.939 4.740 -0.000 0.000 0.279 224 N C 0.536 175.980 175.510 -0.110 0.000 1.236 224 N CA -0.635 52.404 53.050 -0.018 0.000 0.982 224 N CB 1.040 39.560 38.487 0.055 0.000 1.194 224 N HN 0.462 nan 8.380 nan 0.000 0.582 225 S N -0.454 115.191 115.700 -0.091 0.000 2.400 225 S HA -0.174 4.296 4.470 -0.000 0.000 0.234 225 S C 1.334 175.843 174.600 -0.151 0.000 1.049 225 S CA 1.165 59.283 58.200 -0.136 0.000 1.039 225 S CB -0.285 62.889 63.200 -0.043 0.000 0.856 225 S HN 0.496 nan 8.310 nan 0.000 0.465 226 R N -0.129 120.354 120.500 -0.028 0.000 2.449 226 R HA 0.109 4.449 4.340 -0.000 0.000 0.262 226 R C -0.723 175.534 176.300 -0.071 0.000 1.006 226 R CA -0.278 55.831 56.100 0.017 0.000 1.104 226 R CB -0.924 29.443 30.300 0.112 0.000 1.206 226 R HN 0.506 nan 8.270 nan 0.000 0.538 227 Y N -2.144 118.063 120.300 -0.155 0.000 3.825 227 Y HA -0.330 4.220 4.550 -0.000 0.000 0.221 227 Y C -0.644 175.152 175.900 -0.173 0.000 1.195 227 Y CA 0.543 58.549 58.100 -0.155 0.000 1.699 227 Y CB -2.597 35.757 38.460 -0.177 0.000 1.531 227 Y HN 0.090 nan 8.280 nan 0.000 0.640 228 Y N -0.060 120.312 120.300 0.120 0.000 2.361 228 Y HA 0.531 5.081 4.550 -0.000 0.000 0.332 228 Y C 0.904 176.847 175.900 0.071 0.000 1.101 228 Y CA -1.957 56.202 58.100 0.098 0.000 1.137 228 Y CB 0.724 39.233 38.460 0.081 0.000 1.207 228 Y HN -0.055 nan 8.280 nan 0.000 0.463 229 I N 4.353 125.081 120.570 0.264 0.000 2.634 229 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 229 I C -0.231 175.965 176.117 0.132 0.000 1.124 229 I CA -0.396 61.000 61.300 0.159 0.000 1.417 229 I CB 0.212 38.294 38.000 0.137 0.000 1.396 229 I HN 0.325 nan 8.210 nan 0.000 0.571 230 V N 3.159 123.129 119.914 0.094 0.000 2.789 230 V HA 0.387 4.507 4.120 -0.000 0.000 0.311 230 V C -2.377 173.751 176.094 0.056 0.000 1.073 230 V CA -1.800 60.542 62.300 0.071 0.000 0.921 230 V CB 1.521 33.382 31.823 0.063 0.000 1.009 230 V HN 0.443 nan 8.190 nan 0.000 0.426 231 P HA 0.027 nan 4.420 nan 0.000 0.217 231 P C 1.007 178.335 177.300 0.047 0.000 1.148 231 P CA 2.627 65.751 63.100 0.041 0.000 0.834 231 P CB -0.197 31.523 31.700 0.033 0.000 0.783 232 G N -0.904 107.933 108.800 0.061 0.000 2.693 232 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 232 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 232 G C 0.166 175.114 174.900 0.080 0.000 1.354 232 G CA -0.065 45.081 45.100 0.077 0.000 0.873 232 G HN 0.394 nan 8.290 nan 0.000 0.562 233 I N 0.258 120.890 120.570 0.103 0.000 4.620 233 I HA 0.524 4.693 4.170 -0.000 0.000 0.347 233 I C 1.110 177.290 176.117 0.105 0.000 1.302 233 I CA 1.477 62.862 61.300 0.142 0.000 1.277 233 I CB -0.026 38.125 38.000 0.251 0.000 1.566 233 I HN 2.534 nan 8.210 nan 0.000 0.547 234 G N 1.393 110.203 108.800 0.017 0.000 2.615 234 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 234 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 234 G C -0.720 174.170 174.900 -0.016 0.000 1.339 234 G CA -0.043 45.001 45.100 -0.093 0.000 0.884 234 G HN 0.275 nan 8.290 nan 0.000 0.559 235 D N 0.299 120.676 120.400 -0.038 0.000 2.393 235 D HA 0.329 4.969 4.640 -0.000 0.000 0.232 235 D C 1.361 177.734 176.300 0.122 0.000 1.192 235 D CA -0.273 53.785 54.000 0.098 0.000 0.882 235 D CB 0.215 41.071 40.800 0.094 0.000 1.038 235 D HN 0.298 nan 8.370 nan 0.000 0.499 236 F N 3.639 123.652 119.950 0.105 0.000 2.063 236 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 236 F C 2.278 178.171 175.800 0.154 0.000 1.109 236 F CA 2.311 60.405 58.000 0.156 0.000 1.212 236 F CB -0.333 38.771 39.000 0.173 0.000 0.973 236 F HN 0.487 nan 8.300 nan 0.000 0.480 237 G N -0.752 108.320 108.800 0.455 0.000 2.442 237 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 237 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 237 G C 1.368 176.481 174.900 0.354 0.000 1.141 237 G CA 1.200 46.578 45.100 0.463 0.000 0.763 237 G HN 0.336 nan 8.290 nan 0.000 0.554 238 D N 0.283 120.784 120.400 0.168 0.000 2.097 238 D HA -0.021 4.619 4.640 -0.000 0.000 0.197 238 D C 2.762 179.024 176.300 -0.064 0.000 0.984 238 D CA 0.566 54.611 54.000 0.075 0.000 0.826 238 D CB -0.212 40.603 40.800 0.025 0.000 0.973 238 D HN 0.232 nan 8.370 nan 0.000 0.460 239 R N -0.704 119.636 120.500 -0.266 0.000 2.120 239 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 239 R C 2.159 178.051 176.300 -0.681 0.000 1.123 239 R CA 0.731 56.447 56.100 -0.639 0.000 0.975 239 R CB -0.290 29.310 30.300 -1.166 0.000 0.866 239 R HN 0.307 nan 8.270 nan 0.000 0.446 240 Y N -0.161 119.806 120.300 -0.555 0.000 2.243 240 Y HA -0.077 4.472 4.550 -0.000 0.000 0.293 240 Y C 1.374 177.041 175.900 -0.388 0.000 1.124 240 Y CA 1.368 59.224 58.100 -0.407 0.000 1.159 240 Y CB 0.063 38.276 38.460 -0.411 0.000 1.008 240 Y HN -0.131 nan 8.280 nan 0.000 0.527 241 F N -0.422 119.573 119.950 0.074 0.000 2.765 241 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 241 F C 1.734 177.506 175.800 -0.047 0.000 1.111 241 F CA 0.583 58.600 58.000 0.027 0.000 1.359 241 F CB 0.192 39.258 39.000 0.110 0.000 1.097 241 F HN 0.119 nan 8.300 nan 0.000 0.577 242 G N 0.994 109.814 108.800 0.033 0.000 2.160 242 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 242 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 242 G C 0.572 175.482 174.900 0.017 0.000 1.022 242 G CA 0.539 45.630 45.100 -0.014 0.000 0.741 242 G HN 0.394 nan 8.290 nan 0.000 0.508 243 T N -1.867 112.715 114.554 0.046 0.000 3.260 243 T HA 0.658 5.008 4.350 -0.000 0.000 0.254 243 T C 1.374 176.080 174.700 0.010 0.000 0.951 243 T CA -0.450 61.671 62.100 0.034 0.000 0.918 243 T CB 0.238 69.138 68.868 0.053 0.000 1.098 243 T HN 0.234 nan 8.240 nan 0.000 0.563 244 M N 0.000 119.589 119.600 -0.018 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 244 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411