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 5cev_1_F DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.744 176.600 0.239 0.000 0.988 2 K CA 0.000 56.410 56.287 0.205 0.000 0.838 2 K CB 0.000 32.649 32.500 0.249 0.000 1.064 3 P HA 0.209 nan 4.420 nan 0.000 0.270 3 P C -0.832 176.549 177.300 0.134 0.000 1.223 3 P CA -0.151 63.039 63.100 0.150 0.000 0.785 3 P CB 0.446 32.204 31.700 0.097 0.000 0.923 4 I N 0.314 120.906 120.570 0.037 0.000 2.530 4 I HA 0.326 4.496 4.170 -0.000 0.000 0.297 4 I C -0.137 175.981 176.117 0.003 0.000 1.011 4 I CA -0.447 60.840 61.300 -0.022 0.000 1.107 4 I CB 2.010 39.786 38.000 -0.374 0.000 1.285 4 I HN 0.153 nan 8.210 nan 0.000 0.436 5 S N 5.687 121.424 115.700 0.062 0.000 2.519 5 S HA 0.605 5.075 4.470 -0.000 0.000 0.309 5 S C -0.451 174.177 174.600 0.047 0.000 1.100 5 S CA -0.503 57.722 58.200 0.042 0.000 1.059 5 S CB 1.436 64.670 63.200 0.056 0.000 1.008 5 S HN 0.332 nan 8.310 nan 0.000 0.478 6 I N 3.570 124.146 120.570 0.011 0.000 2.353 6 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 6 I C -0.730 175.401 176.117 0.023 0.000 0.992 6 I CA -0.477 60.831 61.300 0.013 0.000 1.268 6 I CB 1.045 39.028 38.000 -0.028 0.000 1.387 6 I HN 0.470 nan 8.210 nan 0.000 0.478 7 I N 5.415 126.008 120.570 0.038 0.000 2.439 7 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 7 I C 0.421 176.555 176.117 0.029 0.000 1.021 7 I CA -0.447 60.873 61.300 0.034 0.000 1.091 7 I CB 1.827 39.855 38.000 0.046 0.000 1.242 7 I HN 0.575 nan 8.210 nan 0.000 0.439 8 G N 5.143 113.950 108.800 0.011 0.000 2.395 8 G HA2 0.540 4.500 3.960 -0.000 0.000 0.283 8 G HA3 0.540 4.500 3.960 -0.000 0.000 0.283 8 G C -0.571 174.335 174.900 0.010 0.000 1.178 8 G CA -0.240 44.861 45.100 0.001 0.000 0.837 8 G HN 0.364 nan 8.290 nan 0.000 0.518 9 V N 4.290 124.211 119.914 0.012 0.000 2.380 9 V HA 0.249 4.369 4.120 -0.000 0.000 0.268 9 V C -2.050 174.051 176.094 0.011 0.000 1.008 9 V CA -1.279 61.032 62.300 0.018 0.000 0.823 9 V CB 1.938 33.781 31.823 0.033 0.000 1.053 9 V HN 0.722 nan 8.190 nan 0.000 0.446 10 P HA 0.136 nan 4.420 nan 0.000 0.235 10 P C -0.367 176.936 177.300 0.005 0.000 1.765 10 P CA -0.117 62.982 63.100 -0.002 0.000 1.034 10 P CB 0.336 32.031 31.700 -0.007 0.000 1.984 11 M N 3.227 122.834 119.600 0.012 0.000 2.238 11 M HA 0.268 4.748 4.480 -0.000 0.000 0.350 11 M C 0.213 176.520 176.300 0.011 0.000 1.138 11 M CA -0.006 55.303 55.300 0.015 0.000 1.040 11 M CB 0.953 33.571 32.600 0.029 0.000 1.639 11 M HN -0.088 nan 8.290 nan 0.000 0.451 12 D N 3.621 124.020 120.400 -0.001 0.000 2.562 12 D HA 0.048 4.688 4.640 -0.000 0.000 0.246 12 D C 0.574 176.851 176.300 -0.039 0.000 1.347 12 D CA 0.152 54.142 54.000 -0.016 0.000 0.800 12 D CB -0.702 40.089 40.800 -0.014 0.000 1.111 12 D HN 0.692 nan 8.370 nan 0.000 0.508 13 L N 0.357 121.563 121.223 -0.028 0.000 2.313 13 L HA 0.234 4.574 4.340 -0.000 0.000 0.214 13 L C 2.206 179.041 176.870 -0.058 0.000 1.119 13 L CA 1.248 56.066 54.840 -0.038 0.000 0.809 13 L CB 0.020 42.067 42.059 -0.021 0.000 0.933 13 L HN 0.204 nan 8.230 nan 0.000 0.449 14 G N -0.425 108.343 108.800 -0.054 0.000 2.920 14 G HA2 0.097 4.057 3.960 -0.000 0.000 0.208 14 G HA3 0.097 4.057 3.960 -0.000 0.000 0.208 14 G C 0.343 175.067 174.900 -0.294 0.000 1.159 14 G CA 0.133 45.193 45.100 -0.067 0.000 0.784 14 G HN 0.457 nan 8.290 nan 0.000 0.535 15 Q N -2.653 116.951 119.800 -0.328 0.000 2.854 15 Q HA 0.533 4.873 4.340 -0.000 0.000 0.331 15 Q C 0.212 176.074 176.000 -0.229 0.000 0.859 15 Q CA -0.101 55.394 55.803 -0.513 0.000 0.787 15 Q CB 0.443 28.736 28.738 -0.742 0.000 1.410 15 Q HN -0.001 nan 8.270 nan 0.000 0.510 16 T N -3.491 110.958 114.554 -0.175 0.000 3.003 16 T HA 0.423 4.773 4.350 -0.000 0.000 0.261 16 T C 0.032 174.702 174.700 -0.050 0.000 1.003 16 T CA -0.378 61.670 62.100 -0.086 0.000 0.917 16 T CB 0.067 68.898 68.868 -0.061 0.000 1.084 16 T HN 0.396 nan 8.240 nan 0.000 0.522 17 R N 2.057 122.531 120.500 -0.044 0.000 2.254 17 R HA 0.501 4.841 4.340 -0.000 0.000 0.318 17 R C -0.234 176.059 176.300 -0.011 0.000 1.031 17 R CA -0.907 55.185 56.100 -0.014 0.000 0.905 17 R CB 0.850 31.154 30.300 0.007 0.000 1.050 17 R HN 0.038 nan 8.270 nan 0.000 0.456 18 R N 0.932 121.429 120.500 -0.005 0.000 2.594 18 R HA 0.177 4.517 4.340 -0.000 0.000 0.272 18 R C 1.149 177.453 176.300 0.006 0.000 1.074 18 R CA 0.612 56.711 56.100 -0.002 0.000 1.105 18 R CB 0.872 31.172 30.300 0.000 0.000 1.008 18 R HN 1.036 nan 8.270 nan 0.000 0.472 19 G N 0.191 108.995 108.800 0.006 0.000 2.541 19 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.201 19 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.201 19 G C 0.683 175.590 174.900 0.011 0.000 1.026 19 G CA 0.050 45.157 45.100 0.011 0.000 0.687 19 G HN 0.439 nan 8.290 nan 0.000 0.492 20 V N 3.061 122.982 119.914 0.012 0.000 2.720 20 V HA -0.051 4.069 4.120 -0.000 0.000 0.256 20 V C 2.515 178.613 176.094 0.007 0.000 1.082 20 V CA 2.987 65.296 62.300 0.015 0.000 1.101 20 V CB -0.401 31.438 31.823 0.027 0.000 0.693 20 V HN 0.702 nan 8.190 nan 0.000 0.479 21 D N -0.812 119.589 120.400 0.003 0.000 2.310 21 D HA -0.229 4.411 4.640 -0.000 0.000 0.212 21 D C 1.806 178.100 176.300 -0.010 0.000 0.965 21 D CA 1.125 55.124 54.000 -0.002 0.000 0.879 21 D CB -0.243 40.556 40.800 -0.001 0.000 0.921 21 D HN 0.521 nan 8.370 nan 0.000 0.510 22 M N 0.558 120.153 119.600 -0.009 0.000 2.595 22 M HA 0.152 4.632 4.480 -0.000 0.000 0.248 22 M C 2.205 178.480 176.300 -0.041 0.000 1.119 22 M CA 0.487 55.775 55.300 -0.020 0.000 1.079 22 M CB 0.234 32.834 32.600 0.000 0.000 1.472 22 M HN 0.054 nan 8.290 nan 0.000 0.501 23 G N 2.342 111.126 108.800 -0.027 0.000 2.514 23 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.217 23 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.217 23 G C -1.007 173.855 174.900 -0.062 0.000 1.198 23 G CA 0.810 45.892 45.100 -0.030 0.000 0.780 23 G HN 0.320 nan 8.290 nan 0.000 0.565 24 P HA -0.088 nan 4.420 nan 0.000 0.216 24 P C 2.227 179.420 177.300 -0.177 0.000 1.157 24 P CA 1.985 65.032 63.100 -0.089 0.000 0.880 24 P CB -0.130 31.530 31.700 -0.066 0.000 0.791 25 S N -1.371 114.180 115.700 -0.250 0.000 2.461 25 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 25 S C 1.928 176.108 174.600 -0.700 0.000 1.005 25 S CA 0.905 58.781 58.200 -0.541 0.000 0.942 25 S CB -0.774 62.091 63.200 -0.558 0.000 0.776 25 S HN 0.118 nan 8.310 nan 0.000 0.514 26 A N 1.456 124.094 122.820 -0.304 0.000 1.930 26 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 26 A C 2.071 179.598 177.584 -0.096 0.000 1.175 26 A CA 1.103 53.063 52.037 -0.128 0.000 0.627 26 A CB -0.474 18.506 19.000 -0.034 0.000 0.815 26 A HN 0.457 nan 8.150 nan 0.000 0.443 27 M N -1.298 118.231 119.600 -0.119 0.000 2.175 27 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 27 M C 2.384 178.626 176.300 -0.096 0.000 1.063 27 M CA 1.213 56.461 55.300 -0.088 0.000 1.119 27 M CB -0.243 32.304 32.600 -0.088 0.000 1.377 27 M HN 0.343 nan 8.290 nan 0.000 0.415 28 R N -0.560 119.839 120.500 -0.169 0.000 2.081 28 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 28 R C 1.999 178.315 176.300 0.027 0.000 1.131 28 R CA 1.414 57.439 56.100 -0.126 0.000 0.960 28 R CB -0.298 29.869 30.300 -0.222 0.000 0.856 28 R HN 0.331 nan 8.270 nan 0.000 0.436 29 Y N -0.123 120.165 120.300 -0.019 0.000 2.421 29 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 29 Y C 2.134 178.024 175.900 -0.018 0.000 1.136 29 Y CA 0.234 58.325 58.100 -0.016 0.000 1.255 29 Y CB -0.628 37.826 38.460 -0.010 0.000 0.991 29 Y HN 0.080 nan 8.280 nan 0.000 0.552 30 A N -0.467 122.420 122.820 0.111 0.000 2.235 30 A HA 0.383 4.703 4.320 -0.000 0.000 0.208 30 A C 1.898 179.499 177.584 0.029 0.000 1.172 30 A CA 0.852 52.922 52.037 0.055 0.000 0.786 30 A CB -0.989 18.024 19.000 0.023 0.000 0.804 30 A HN 0.562 nan 8.150 nan 0.000 0.479 31 G N -1.421 107.399 108.800 0.033 0.000 2.203 31 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.231 31 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.231 31 G C 0.833 175.715 174.900 -0.031 0.000 1.058 31 G CA 0.588 45.693 45.100 0.008 0.000 0.781 31 G HN 0.991 nan 8.290 nan 0.000 0.496 32 V N 0.425 120.306 119.914 -0.055 0.000 2.332 32 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 32 V C 2.641 178.670 176.094 -0.108 0.000 1.055 32 V CA 2.477 64.717 62.300 -0.101 0.000 1.038 32 V CB -0.308 31.438 31.823 -0.128 0.000 0.651 32 V HN 0.517 nan 8.190 nan 0.000 0.450 33 I N 0.171 120.694 120.570 -0.078 0.000 2.142 33 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 33 I C 2.555 178.634 176.117 -0.064 0.000 1.078 33 I CA 1.755 63.010 61.300 -0.076 0.000 1.343 33 I CB -1.573 36.402 38.000 -0.043 0.000 1.046 33 I HN 0.383 nan 8.210 nan 0.000 0.405 34 E N 0.524 120.699 120.200 -0.041 0.000 2.085 34 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 34 E C 2.240 178.814 176.600 -0.043 0.000 0.994 34 E CA 1.103 57.484 56.400 -0.031 0.000 0.801 34 E CB -0.417 29.272 29.700 -0.018 0.000 0.743 34 E HN 0.189 nan 8.360 nan 0.000 0.453 35 R N 0.511 120.980 120.500 -0.052 0.000 2.091 35 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 35 R C 1.991 178.253 176.300 -0.063 0.000 1.136 35 R CA 1.288 57.356 56.100 -0.053 0.000 0.959 35 R CB -0.497 29.768 30.300 -0.058 0.000 0.856 35 R HN 0.257 nan 8.270 nan 0.000 0.437 36 L N -0.385 120.775 121.223 -0.105 0.000 2.209 36 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 36 L C 2.124 178.995 176.870 0.001 0.000 1.094 36 L CA 0.999 55.760 54.840 -0.132 0.000 0.790 36 L CB -0.393 41.447 42.059 -0.364 0.000 0.932 36 L HN 0.249 nan 8.230 nan 0.000 0.447 37 E N 0.262 120.448 120.200 -0.023 0.000 2.110 37 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 37 E C 2.210 178.791 176.600 -0.032 0.000 0.988 37 E CA 0.746 57.152 56.400 0.009 0.000 0.804 37 E CB -0.093 29.605 29.700 -0.002 0.000 0.745 37 E HN 0.311 nan 8.360 nan 0.000 0.458 38 R N 1.175 121.627 120.500 -0.079 0.000 2.105 38 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 38 R C 1.900 177.974 176.300 -0.377 0.000 1.135 38 R CA 0.991 56.984 56.100 -0.177 0.000 0.967 38 R CB -0.165 30.070 30.300 -0.107 0.000 0.861 38 R HN 0.194 nan 8.270 nan 0.000 0.442 39 L N 0.679 121.798 121.223 -0.174 0.000 2.650 39 L HA 0.026 4.366 4.340 -0.000 0.000 0.235 39 L C -0.152 176.594 176.870 -0.208 0.000 1.149 39 L CA 0.176 54.930 54.840 -0.144 0.000 0.887 39 L CB -0.423 41.753 42.059 0.194 0.000 1.021 39 L HN 0.381 nan 8.230 nan 0.000 0.441 40 H N -3.274 115.784 119.070 -0.020 0.000 2.931 40 H HA -0.177 4.379 4.556 -0.000 0.000 0.290 40 H C -0.448 174.781 175.328 -0.165 0.000 1.264 40 H CA 0.366 56.359 56.048 -0.091 0.000 1.140 40 H CB -2.425 27.263 29.762 -0.124 0.000 1.343 40 H HN 0.264 nan 8.280 nan 0.000 0.403 41 Y N 0.667 120.967 120.300 0.001 0.000 2.354 41 Y HA 0.273 4.823 4.550 -0.000 0.000 0.322 41 Y C 1.122 177.000 175.900 -0.038 0.000 1.253 41 Y CA -0.425 57.649 58.100 -0.044 0.000 1.272 41 Y CB 0.816 39.188 38.460 -0.145 0.000 1.255 41 Y HN 0.103 nan 8.280 nan 0.000 0.500 42 D N 2.633 123.128 120.400 0.158 0.000 2.411 42 D HA 0.212 4.852 4.640 -0.000 0.000 0.225 42 D C -1.310 175.028 176.300 0.065 0.000 1.156 42 D CA -0.210 53.839 54.000 0.081 0.000 0.874 42 D CB 0.013 40.850 40.800 0.062 0.000 1.034 42 D HN 0.378 nan 8.370 nan 0.000 0.502 43 I N 2.387 122.970 120.570 0.023 0.000 2.441 43 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 43 I C -0.962 175.139 176.117 -0.026 0.000 0.994 43 I CA -0.522 60.753 61.300 -0.042 0.000 1.144 43 I CB 1.540 39.476 38.000 -0.106 0.000 1.314 43 I HN 0.381 nan 8.210 nan 0.000 0.445 44 E N 5.775 125.959 120.200 -0.028 0.000 2.272 44 E HA 0.262 4.612 4.350 -0.000 0.000 0.269 44 E C -1.762 174.829 176.600 -0.016 0.000 0.877 44 E CA -0.705 55.689 56.400 -0.011 0.000 0.755 44 E CB 1.491 31.195 29.700 0.006 0.000 1.192 44 E HN 0.590 nan 8.360 nan 0.000 0.422 45 D N 5.167 125.560 120.400 -0.012 0.000 2.427 45 D HA 0.190 4.830 4.640 -0.000 0.000 0.226 45 D C 0.776 177.076 176.300 0.000 0.000 1.076 45 D CA -0.367 53.626 54.000 -0.011 0.000 0.849 45 D CB 0.995 41.786 40.800 -0.016 0.000 1.052 45 D HN 0.556 nan 8.370 nan 0.000 0.515 46 L N 2.929 124.155 121.223 0.006 0.000 2.610 46 L HA 0.200 4.540 4.340 -0.000 0.000 0.232 46 L C 1.512 178.388 176.870 0.010 0.000 1.149 46 L CA 0.375 55.222 54.840 0.012 0.000 0.872 46 L CB -0.783 41.288 42.059 0.019 0.000 0.992 46 L HN 0.648 nan 8.230 nan 0.000 0.447 47 G N 0.164 108.966 108.800 0.004 0.000 2.587 47 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 47 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 47 G C -1.114 173.787 174.900 0.002 0.000 1.327 47 G CA -0.656 44.445 45.100 0.002 0.000 0.898 47 G HN 0.155 nan 8.290 nan 0.000 0.551 48 D N 0.088 120.489 120.400 0.002 0.000 2.248 48 D HA 0.598 5.238 4.640 -0.000 0.000 0.246 48 D C 0.611 176.917 176.300 0.009 0.000 1.027 48 D CA -0.525 53.477 54.000 0.003 0.000 0.853 48 D CB 1.295 42.092 40.800 -0.004 0.000 1.243 48 D HN 0.426 nan 8.370 nan 0.000 0.462 49 I N 2.668 123.246 120.570 0.013 0.000 2.496 49 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 49 I C -2.002 174.123 176.117 0.013 0.000 1.080 49 I CA -2.036 59.274 61.300 0.017 0.000 1.404 49 I CB 0.125 38.138 38.000 0.022 0.000 1.403 49 I HN 0.002 nan 8.210 nan 0.000 0.539 50 P HA 0.242 nan 4.420 nan 0.000 0.276 50 P C -0.637 176.669 177.300 0.010 0.000 1.243 50 P CA -0.110 62.996 63.100 0.010 0.000 0.768 50 P CB 0.558 32.264 31.700 0.010 0.000 0.856 51 I N 2.504 123.079 120.570 0.008 0.000 2.460 51 I HA 0.392 4.562 4.170 -0.000 0.000 0.298 51 I C 1.253 177.372 176.117 0.004 0.000 0.989 51 I CA -0.584 60.720 61.300 0.007 0.000 1.173 51 I CB 1.164 39.167 38.000 0.006 0.000 1.338 51 I HN 0.380 nan 8.210 nan 0.000 0.456 52 G N 5.065 113.866 108.800 0.002 0.000 2.611 52 G HA2 0.293 4.253 3.960 -0.000 0.000 0.273 52 G HA3 0.293 4.253 3.960 -0.000 0.000 0.273 52 G C -0.074 174.824 174.900 -0.003 0.000 1.305 52 G CA -0.414 44.686 45.100 -0.000 0.000 1.010 52 G HN 0.446 nan 8.290 nan 0.000 0.509 53 K N -0.259 120.139 120.400 -0.004 0.000 2.123 53 K HA 0.549 4.869 4.320 -0.000 0.000 0.259 53 K C 0.239 176.834 176.600 -0.008 0.000 0.960 53 K CA -0.618 55.666 56.287 -0.005 0.000 0.872 53 K CB 1.682 34.181 32.500 -0.002 0.000 1.079 53 K HN 0.543 nan 8.250 nan 0.000 0.440 54 A N 2.259 125.073 122.820 -0.010 0.000 2.491 54 A HA 0.050 4.370 4.320 -0.000 0.000 0.261 54 A C 0.323 177.901 177.584 -0.010 0.000 1.101 54 A CA 0.035 52.064 52.037 -0.013 0.000 0.772 54 A CB -0.196 18.795 19.000 -0.016 0.000 1.043 54 A HN 0.720 nan 8.150 nan 0.000 0.501 55 E N 2.015 122.207 120.200 -0.013 0.000 2.283 55 E HA 0.343 4.693 4.350 -0.000 0.000 0.267 55 E C 0.328 176.924 176.600 -0.007 0.000 1.045 55 E CA -0.909 55.485 56.400 -0.010 0.000 0.884 55 E CB 0.599 30.290 29.700 -0.015 0.000 1.106 55 E HN 0.650 nan 8.360 nan 0.000 0.408 56 R N 2.620 123.121 120.500 0.001 0.000 2.839 56 R HA -0.201 4.139 4.340 -0.000 0.000 0.261 56 R C 0.977 177.289 176.300 0.019 0.000 0.824 56 R CA 0.038 56.148 56.100 0.017 0.000 1.091 56 R CB -0.052 30.265 30.300 0.028 0.000 0.908 56 R HN 0.654 nan 8.270 nan 0.000 0.408 57 L N 4.174 125.418 121.223 0.035 0.000 2.043 57 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 57 L C 1.829 178.740 176.870 0.068 0.000 1.075 57 L CA 2.530 57.393 54.840 0.038 0.000 0.752 57 L CB -0.618 41.465 42.059 0.040 0.000 0.891 57 L HN 0.896 nan 8.230 nan 0.000 0.432 58 H N -0.865 118.200 119.070 -0.008 0.000 2.555 58 H HA 0.034 4.590 4.556 -0.000 0.000 0.269 58 H C 1.125 176.450 175.328 -0.005 0.000 0.988 58 H CA 1.239 57.283 56.048 -0.006 0.000 1.178 58 H CB 0.163 29.922 29.762 -0.004 0.000 1.373 58 H HN 0.554 nan 8.280 nan 0.000 0.588 59 E N -0.136 119.994 120.200 -0.118 0.000 3.729 59 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 59 E C -0.593 175.959 176.600 -0.079 0.000 1.005 59 E CA -0.287 56.019 56.400 -0.156 0.000 1.356 59 E CB 0.301 29.931 29.700 -0.116 0.000 1.138 59 E HN 0.271 nan 8.360 nan 0.000 0.450 60 Q N -1.420 118.343 119.800 -0.062 0.000 2.427 60 Q HA 0.520 4.860 4.340 -0.000 0.000 0.232 60 Q C 1.155 177.122 176.000 -0.055 0.000 1.018 60 Q CA 0.356 56.131 55.803 -0.048 0.000 0.965 60 Q CB 0.867 29.585 28.738 -0.034 0.000 1.232 60 Q HN 0.167 nan 8.270 nan 0.000 0.510 61 G N 0.182 108.946 108.800 -0.060 0.000 2.672 61 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 61 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 61 G C -0.158 174.694 174.900 -0.080 0.000 1.238 61 G CA 1.300 46.352 45.100 -0.080 0.000 0.791 61 G HN 0.594 nan 8.290 nan 0.000 0.606 62 D N -2.468 117.885 120.400 -0.078 0.000 2.736 62 D HA 0.278 4.918 4.640 -0.000 0.000 0.223 62 D C 1.422 177.704 176.300 -0.030 0.000 1.231 62 D CA 0.304 54.274 54.000 -0.050 0.000 0.818 62 D CB 1.738 42.497 40.800 -0.070 0.000 1.587 62 D HN 0.183 nan 8.370 nan 0.000 0.463 63 S N 3.021 118.716 115.700 -0.008 0.000 2.398 63 S HA -0.263 4.207 4.470 -0.000 0.000 0.220 63 S C 1.500 176.100 174.600 -0.001 0.000 1.038 63 S CA 0.963 59.164 58.200 0.000 0.000 1.080 63 S CB -0.422 62.785 63.200 0.011 0.000 1.039 63 S HN 0.688 nan 8.310 nan 0.000 0.419 64 R N 1.557 122.061 120.500 0.006 0.000 2.343 64 R HA 0.259 4.599 4.340 -0.000 0.000 0.202 64 R C -0.111 176.190 176.300 0.001 0.000 1.023 64 R CA 0.324 56.429 56.100 0.008 0.000 1.084 64 R CB -0.771 29.539 30.300 0.018 0.000 0.956 64 R HN 0.442 nan 8.270 nan 0.000 0.478 65 L N 1.766 122.979 121.223 -0.016 0.000 2.502 65 L HA 0.359 4.699 4.340 -0.000 0.000 0.249 65 L C -0.507 176.332 176.870 -0.052 0.000 1.446 65 L CA -0.647 54.169 54.840 -0.040 0.000 0.887 65 L CB 1.170 43.182 42.059 -0.078 0.000 1.126 65 L HN -0.031 nan 8.230 nan 0.000 0.509 66 R N 1.785 122.263 120.500 -0.037 0.000 2.583 66 R HA 0.016 4.356 4.340 -0.000 0.000 0.274 66 R C 0.593 176.864 176.300 -0.049 0.000 0.998 66 R CA 0.232 56.308 56.100 -0.040 0.000 1.081 66 R CB 0.051 30.326 30.300 -0.041 0.000 0.940 66 R HN 0.443 nan 8.270 nan 0.000 0.413 67 N N 1.405 120.077 118.700 -0.047 0.000 2.708 67 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 67 N C 0.749 176.225 175.510 -0.056 0.000 1.097 67 N CA 0.844 53.866 53.050 -0.046 0.000 0.710 67 N CB -0.900 37.564 38.487 -0.039 0.000 1.032 67 N HN 0.486 nan 8.380 nan 0.000 0.551 68 L N 0.568 121.742 121.223 -0.082 0.000 1.997 68 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 68 L C 2.059 178.871 176.870 -0.097 0.000 1.074 68 L CA 2.230 56.998 54.840 -0.120 0.000 0.763 68 L CB -0.322 41.608 42.059 -0.216 0.000 0.890 68 L HN 0.270 nan 8.230 nan 0.000 0.434 69 K N -0.609 119.743 120.400 -0.080 0.000 2.057 69 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 69 K C 2.101 178.682 176.600 -0.032 0.000 1.050 69 K CA 1.296 57.552 56.287 -0.052 0.000 0.935 69 K CB -0.507 31.968 32.500 -0.042 0.000 0.715 69 K HN 0.469 nan 8.250 nan 0.000 0.439 70 A N 1.106 123.908 122.820 -0.030 0.000 1.930 70 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 70 A C 2.404 179.980 177.584 -0.013 0.000 1.175 70 A CA 1.229 53.255 52.037 -0.018 0.000 0.627 70 A CB -0.613 18.376 19.000 -0.018 0.000 0.815 70 A HN 0.068 nan 8.150 nan 0.000 0.443 71 V N -0.193 119.710 119.914 -0.018 0.000 2.358 71 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 71 V C 3.050 179.143 176.094 -0.002 0.000 1.047 71 V CA 1.854 64.150 62.300 -0.007 0.000 1.035 71 V CB -1.155 30.662 31.823 -0.010 0.000 0.658 71 V HN 0.604 nan 8.190 nan 0.000 0.452 72 A N 0.789 123.601 122.820 -0.013 0.000 1.877 72 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 72 A C 2.258 179.843 177.584 0.002 0.000 1.186 72 A CA 1.975 54.008 52.037 -0.006 0.000 0.620 72 A CB -0.556 18.436 19.000 -0.013 0.000 0.822 72 A HN 0.774 nan 8.150 nan 0.000 0.443 73 E N 0.114 120.314 120.200 -0.000 0.000 2.077 73 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 73 E C 1.973 178.579 176.600 0.010 0.000 0.989 73 E CA 1.304 57.707 56.400 0.005 0.000 0.800 73 E CB -0.446 29.255 29.700 0.002 0.000 0.746 73 E HN 0.443 nan 8.360 nan 0.000 0.452 74 A N 1.567 124.393 122.820 0.010 0.000 1.902 74 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 74 A C 2.092 179.689 177.584 0.022 0.000 1.181 74 A CA 1.547 53.594 52.037 0.016 0.000 0.623 74 A CB -0.631 18.378 19.000 0.015 0.000 0.818 74 A HN 0.268 nan 8.150 nan 0.000 0.443 75 N N -0.187 118.527 118.700 0.022 0.000 2.223 75 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 75 N C 1.590 177.115 175.510 0.025 0.000 1.016 75 N CA 1.152 54.218 53.050 0.027 0.000 0.863 75 N CB -0.247 38.255 38.487 0.025 0.000 0.983 75 N HN 0.438 nan 8.380 nan 0.000 0.429 76 E N 1.348 121.560 120.200 0.020 0.000 2.077 76 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 76 E C 1.813 178.431 176.600 0.031 0.000 0.989 76 E CA 0.876 57.291 56.400 0.023 0.000 0.800 76 E CB -0.045 29.667 29.700 0.020 0.000 0.746 76 E HN 0.408 nan 8.360 nan 0.000 0.452 77 K N 0.384 120.801 120.400 0.028 0.000 2.026 77 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 77 K C 2.225 178.846 176.600 0.036 0.000 1.048 77 K CA 0.811 57.116 56.287 0.030 0.000 0.929 77 K CB -0.303 32.212 32.500 0.024 0.000 0.713 77 K HN 0.011 nan 8.250 nan 0.000 0.439 78 L N 1.398 122.643 121.223 0.036 0.000 2.012 78 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 78 L C 2.227 179.126 176.870 0.049 0.000 1.073 78 L CA 1.964 56.829 54.840 0.042 0.000 0.748 78 L CB -0.881 41.204 42.059 0.044 0.000 0.891 78 L HN 0.148 nan 8.230 nan 0.000 0.431 79 A N -0.400 122.450 122.820 0.050 0.000 1.892 79 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 79 A C 2.475 180.108 177.584 0.081 0.000 1.188 79 A CA 2.321 54.398 52.037 0.067 0.000 0.631 79 A CB -1.313 17.724 19.000 0.062 0.000 0.822 79 A HN 0.623 nan 8.150 nan 0.000 0.447 80 A N -0.320 122.540 122.820 0.067 0.000 1.902 80 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 80 A C 2.527 180.149 177.584 0.063 0.000 1.181 80 A CA 2.267 54.344 52.037 0.067 0.000 0.623 80 A CB -1.053 17.978 19.000 0.051 0.000 0.818 80 A HN 1.120 nan 8.150 nan 0.000 0.443 81 A N -0.655 122.197 122.820 0.053 0.000 1.902 81 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 81 A C 2.235 179.849 177.584 0.049 0.000 1.181 81 A CA 1.778 53.843 52.037 0.046 0.000 0.623 81 A CB -0.912 18.112 19.000 0.040 0.000 0.818 81 A HN 0.391 nan 8.150 nan 0.000 0.443 82 V N 0.638 120.585 119.914 0.055 0.000 2.358 82 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 82 V C 2.433 178.559 176.094 0.053 0.000 1.047 82 V CA 2.324 64.654 62.300 0.049 0.000 1.035 82 V CB -0.772 31.081 31.823 0.051 0.000 0.658 82 V HN 0.657 nan 8.190 nan 0.000 0.452 83 D N -0.126 120.336 120.400 0.104 0.000 2.106 83 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 83 D C 2.251 178.609 176.300 0.097 0.000 0.997 83 D CA 1.870 55.977 54.000 0.178 0.000 0.834 83 D CB -0.292 40.626 40.800 0.197 0.000 0.956 83 D HN 0.475 nan 8.370 nan 0.000 0.448 84 Q N 0.530 120.372 119.800 0.071 0.000 2.077 84 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 84 Q C 2.281 178.293 176.000 0.020 0.000 0.989 84 Q CA 1.709 57.540 55.803 0.046 0.000 0.853 84 Q CB -0.499 28.264 28.738 0.041 0.000 0.907 84 Q HN 0.267 nan 8.270 nan 0.000 0.418 85 V N 0.797 120.719 119.914 0.013 0.000 2.287 85 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 85 V C 2.701 178.775 176.094 -0.034 0.000 1.053 85 V CA 1.740 64.043 62.300 0.005 0.000 1.027 85 V CB -0.656 31.180 31.823 0.021 0.000 0.646 85 V HN 0.233 nan 8.190 nan 0.000 0.447 86 V N -0.563 119.287 119.914 -0.107 0.000 2.332 86 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 86 V C 2.426 178.385 176.094 -0.224 0.000 1.055 86 V CA 2.142 64.293 62.300 -0.249 0.000 1.038 86 V CB -0.813 30.643 31.823 -0.611 0.000 0.651 86 V HN 0.581 nan 8.190 nan 0.000 0.450 87 Q N -0.381 119.338 119.800 -0.136 0.000 2.170 87 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 87 Q C 2.262 178.257 176.000 -0.009 0.000 0.976 87 Q CA 1.190 56.983 55.803 -0.018 0.000 0.858 87 Q CB -0.167 28.606 28.738 0.059 0.000 0.907 87 Q HN 0.570 nan 8.270 nan 0.000 0.433 88 R N -0.466 120.030 120.500 -0.008 0.000 2.323 88 R HA 0.032 4.372 4.340 -0.000 0.000 0.198 88 R C 0.765 177.073 176.300 0.012 0.000 0.988 88 R CA 0.571 56.676 56.100 0.009 0.000 1.041 88 R CB 0.184 30.494 30.300 0.017 0.000 0.926 88 R HN 0.359 nan 8.270 nan 0.000 0.476 89 G N 1.912 110.711 108.800 -0.002 0.000 2.176 89 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 89 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 89 G C -0.116 174.817 174.900 0.055 0.000 1.024 89 G CA 0.153 45.263 45.100 0.018 0.000 0.755 89 G HN 0.302 nan 8.290 nan 0.000 0.507 90 R N -1.326 119.208 120.500 0.057 0.000 2.787 90 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 90 R C -0.486 175.908 176.300 0.157 0.000 0.993 90 R CA -1.034 55.133 56.100 0.113 0.000 0.993 90 R CB 1.185 31.538 30.300 0.090 0.000 1.155 90 R HN 0.155 nan 8.270 nan 0.000 0.486 91 F N 4.560 124.552 119.950 0.070 0.000 2.445 91 F HA 0.299 4.826 4.527 -0.000 0.000 0.359 91 F C -2.032 173.818 175.800 0.083 0.000 1.101 91 F CA -2.576 55.487 58.000 0.105 0.000 1.177 91 F CB 0.925 40.019 39.000 0.156 0.000 1.110 91 F HN 0.258 nan 8.300 nan 0.000 0.522 92 P HA 0.166 nan 4.420 nan 0.000 0.292 92 P C -1.204 176.236 177.300 0.234 0.000 1.326 92 P CA -0.348 62.799 63.100 0.077 0.000 0.787 92 P CB 1.621 33.304 31.700 -0.029 0.000 0.903 93 L N 6.313 127.756 121.223 0.366 0.000 2.283 93 L HA 0.301 4.641 4.340 -0.000 0.000 0.281 93 L C -0.760 176.241 176.870 0.219 0.000 1.033 93 L CA -0.604 54.476 54.840 0.400 0.000 0.848 93 L CB 1.106 43.342 42.059 0.296 0.000 1.226 93 L HN 0.059 nan 8.230 nan 0.000 0.429 94 V N 6.294 126.339 119.914 0.217 0.000 2.439 94 V HA 0.427 4.547 4.120 -0.000 0.000 0.282 94 V C 0.139 176.316 176.094 0.139 0.000 1.039 94 V CA -0.559 61.829 62.300 0.146 0.000 0.913 94 V CB 1.448 33.351 31.823 0.134 0.000 0.983 94 V HN 0.539 nan 8.190 nan 0.000 0.460 95 L N 4.535 125.809 121.223 0.085 0.000 2.313 95 L HA 0.787 5.127 4.340 -0.000 0.000 0.283 95 L C 0.676 177.567 176.870 0.036 0.000 1.013 95 L CA -0.244 54.634 54.840 0.065 0.000 0.816 95 L CB 1.620 43.691 42.059 0.020 0.000 1.236 95 L HN 0.762 nan 8.230 nan 0.000 0.419 96 G N 0.735 109.552 108.800 0.028 0.000 2.601 96 G HA2 0.747 4.707 3.960 -0.000 0.000 0.317 96 G HA3 0.747 4.707 3.960 -0.000 0.000 0.317 96 G C -0.245 174.656 174.900 0.002 0.000 1.246 96 G CA -0.489 44.617 45.100 0.010 0.000 1.012 96 G HN 0.925 nan 8.290 nan 0.000 0.494 97 G N -0.380 108.423 108.800 0.004 0.000 2.785 97 G HA2 0.312 4.272 3.960 -0.000 0.000 0.686 97 G HA3 0.312 4.272 3.960 -0.000 0.000 0.686 97 G C -0.371 174.545 174.900 0.026 0.000 1.155 97 G CA 0.088 45.198 45.100 0.016 0.000 0.760 97 G HN 1.313 nan 8.290 nan 0.000 0.624 98 D N -0.241 120.193 120.400 0.056 0.000 2.361 98 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 98 D C 1.176 177.566 176.300 0.150 0.000 1.200 98 D CA -0.026 54.041 54.000 0.112 0.000 0.915 98 D CB 0.453 41.339 40.800 0.144 0.000 1.170 98 D HN 0.632 nan 8.370 nan 0.000 0.444 99 H N -0.821 118.317 119.070 0.114 0.000 2.541 99 H HA -0.132 4.424 4.556 -0.000 0.000 0.289 99 H C 1.727 177.141 175.328 0.143 0.000 1.054 99 H CA 0.845 56.950 56.048 0.095 0.000 1.250 99 H CB 0.321 30.139 29.762 0.092 0.000 1.369 99 H HN 0.506 nan 8.280 nan 0.000 0.578 100 S N 0.512 116.382 115.700 0.283 0.000 2.469 100 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 100 S C 2.063 176.763 174.600 0.167 0.000 0.998 100 S CA 0.981 59.299 58.200 0.197 0.000 0.957 100 S CB -0.763 62.520 63.200 0.138 0.000 0.764 100 S HN 0.669 nan 8.310 nan 0.000 0.514 101 I N -0.517 120.152 120.570 0.166 0.000 2.756 101 I HA 0.102 4.272 4.170 -0.000 0.000 0.262 101 I C 2.369 178.579 176.117 0.155 0.000 1.225 101 I CA 0.906 62.283 61.300 0.129 0.000 1.472 101 I CB -0.719 37.339 38.000 0.097 0.000 1.094 101 I HN 0.282 nan 8.210 nan 0.000 0.454 102 A N 2.254 125.220 122.820 0.243 0.000 1.978 102 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 102 A C 2.288 179.982 177.584 0.182 0.000 1.170 102 A CA 1.875 54.075 52.037 0.271 0.000 0.636 102 A CB -0.892 18.371 19.000 0.438 0.000 0.810 102 A HN 0.588 nan 8.150 nan 0.000 0.448 103 I N -0.453 120.205 120.570 0.147 0.000 2.208 103 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 103 I C 2.664 178.803 176.117 0.037 0.000 1.097 103 I CA 1.337 62.682 61.300 0.075 0.000 1.363 103 I CB -0.612 37.422 38.000 0.056 0.000 1.051 103 I HN 0.411 nan 8.210 nan 0.000 0.413 104 G N -0.079 108.751 108.800 0.050 0.000 2.394 104 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 104 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 104 G C 1.643 176.563 174.900 0.034 0.000 1.165 104 G CA 1.102 46.223 45.100 0.036 0.000 0.784 104 G HN 0.280 nan 8.290 nan 0.000 0.535 105 T N 1.607 116.183 114.554 0.037 0.000 2.674 105 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 105 T C 2.405 177.052 174.700 -0.089 0.000 1.039 105 T CA 0.931 63.027 62.100 -0.006 0.000 1.150 105 T CB -0.271 68.612 68.868 0.024 0.000 0.864 105 T HN 0.116 nan 8.240 nan 0.000 0.427 106 L N 0.678 121.841 121.223 -0.100 0.000 2.131 106 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 106 L C 2.987 179.867 176.870 0.016 0.000 1.092 106 L CA 1.003 55.785 54.840 -0.097 0.000 0.759 106 L CB -0.602 41.445 42.059 -0.020 0.000 0.903 106 L HN 0.265 nan 8.230 nan 0.000 0.435 107 A N -0.010 122.812 122.820 0.002 0.000 1.933 107 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 107 A C 2.327 180.035 177.584 0.207 0.000 1.175 107 A CA 1.689 53.727 52.037 0.001 0.000 0.628 107 A CB -0.957 17.997 19.000 -0.077 0.000 0.814 107 A HN 0.443 nan 8.150 nan 0.000 0.444 108 G N -1.399 107.492 108.800 0.153 0.000 2.551 108 G HA2 0.154 4.114 3.960 -0.000 0.000 0.216 108 G HA3 0.154 4.114 3.960 -0.000 0.000 0.216 108 G C 1.316 176.387 174.900 0.286 0.000 1.137 108 G CA 1.047 46.269 45.100 0.202 0.000 0.798 108 G HN 0.292 nan 8.290 nan 0.000 0.536 109 V N 1.067 121.114 119.914 0.222 0.000 2.403 109 V HA 0.118 4.238 4.120 -0.000 0.000 0.239 109 V C 3.188 179.537 176.094 0.425 0.000 1.041 109 V CA 1.437 63.900 62.300 0.272 0.000 1.051 109 V CB -0.600 31.240 31.823 0.030 0.000 0.704 109 V HN 0.369 nan 8.190 nan 0.000 0.472 110 A N 1.735 124.735 122.820 0.300 0.000 1.915 110 A HA -0.367 3.953 4.320 -0.000 0.000 0.220 110 A C 2.165 179.919 177.584 0.284 0.000 1.198 110 A CA 2.980 55.210 52.037 0.322 0.000 0.647 110 A CB -0.806 18.384 19.000 0.317 0.000 0.825 110 A HN 0.761 nan 8.150 nan 0.000 0.456 111 K N -1.271 119.209 120.400 0.134 0.000 2.362 111 K HA -0.213 4.107 4.320 -0.000 0.000 0.202 111 K C 1.237 177.665 176.600 -0.287 0.000 1.045 111 K CA 1.841 57.942 56.287 -0.309 0.000 0.936 111 K CB -0.556 31.587 32.500 -0.594 0.000 0.747 111 K HN 0.736 nan 8.250 nan 0.000 0.467 112 H N -1.094 117.977 119.070 0.001 0.000 2.539 112 H HA 0.121 4.677 4.556 -0.000 0.000 0.269 112 H C -0.407 174.656 175.328 -0.441 0.000 0.980 112 H CA 0.165 56.092 56.048 -0.203 0.000 1.152 112 H CB 0.102 29.706 29.762 -0.262 0.000 1.407 112 H HN 0.153 nan 8.280 nan 0.000 0.564 113 Y N 0.026 120.371 120.300 0.075 0.000 2.499 113 Y HA 0.171 4.721 4.550 -0.000 0.000 0.347 113 Y C 1.265 177.184 175.900 0.031 0.000 0.987 113 Y CA -0.907 57.226 58.100 0.056 0.000 1.044 113 Y CB 1.700 40.200 38.460 0.067 0.000 1.245 113 Y HN -0.113 nan 8.280 nan 0.000 0.461 114 E N 1.499 121.792 120.200 0.155 0.000 2.072 114 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 114 E C -0.185 176.496 176.600 0.135 0.000 0.982 114 E CA 0.967 57.428 56.400 0.102 0.000 0.803 114 E CB 0.216 29.953 29.700 0.063 0.000 0.755 114 E HN 0.457 nan 8.360 nan 0.000 0.453 115 R N 0.933 121.516 120.500 0.140 0.000 2.607 115 R HA 0.249 4.589 4.340 -0.000 0.000 0.278 115 R C -1.302 175.019 176.300 0.035 0.000 1.637 115 R CA -0.396 55.765 56.100 0.102 0.000 1.325 115 R CB 1.049 31.335 30.300 -0.023 0.000 1.211 115 R HN -0.041 nan 8.270 nan 0.000 0.565 116 L N 1.562 122.853 121.223 0.112 0.000 2.367 116 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 116 L C 0.350 177.246 176.870 0.043 0.000 1.129 116 L CA 0.415 55.257 54.840 0.002 0.000 0.839 116 L CB 1.132 43.189 42.059 -0.004 0.000 1.133 116 L HN 0.578 nan 8.230 nan 0.000 0.453 117 G N 4.067 112.859 108.800 -0.013 0.000 2.462 117 G HA2 0.621 4.581 3.960 -0.000 0.000 0.319 117 G HA3 0.621 4.581 3.960 -0.000 0.000 0.319 117 G C -1.505 173.476 174.900 0.134 0.000 1.171 117 G CA -0.518 44.629 45.100 0.078 0.000 0.920 117 G HN 0.580 nan 8.290 nan 0.000 0.499 118 V N 1.091 121.127 119.914 0.203 0.000 2.733 118 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 118 V C -0.529 175.714 176.094 0.249 0.000 1.084 118 V CA -0.509 61.943 62.300 0.253 0.000 0.905 118 V CB 1.872 33.896 31.823 0.336 0.000 1.010 118 V HN 0.647 nan 8.190 nan 0.000 0.424 119 I N 3.963 124.654 120.570 0.201 0.000 2.355 119 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 119 I C -0.763 175.497 176.117 0.238 0.000 0.999 119 I CA -0.238 61.179 61.300 0.195 0.000 1.163 119 I CB 1.301 39.366 38.000 0.107 0.000 1.316 119 I HN 0.647 nan 8.210 nan 0.000 0.454 120 W N 8.159 129.509 121.300 0.083 0.000 2.295 120 W HA 0.249 4.909 4.660 -0.000 0.000 0.333 120 W C -1.262 175.321 176.519 0.106 0.000 0.990 120 W CA -0.716 56.683 57.345 0.089 0.000 1.453 120 W CB 0.995 30.490 29.460 0.058 0.000 1.263 120 W HN 0.430 nan 8.180 nan 0.000 0.380 121 Y N 5.819 126.078 120.300 -0.068 0.000 2.504 121 Y HA 0.206 4.756 4.550 -0.000 0.000 0.351 121 Y C -0.107 175.742 175.900 -0.085 0.000 0.988 121 Y CA 1.123 59.177 58.100 -0.076 0.000 1.239 121 Y CB 0.084 38.439 38.460 -0.175 0.000 1.128 121 Y HN 0.305 nan 8.280 nan 0.000 0.525 122 D N 2.481 122.863 120.400 -0.031 0.000 2.710 122 D HA 0.313 4.953 4.640 -0.000 0.000 0.276 122 D C -0.465 175.806 176.300 -0.048 0.000 1.267 122 D CA -0.005 54.020 54.000 0.043 0.000 0.772 122 D CB 1.731 42.690 40.800 0.265 0.000 1.299 122 D HN 0.454 nan 8.370 nan 0.000 0.421 123 A N 0.491 123.237 122.820 -0.124 0.000 2.147 123 A HA 0.185 4.505 4.320 -0.000 0.000 0.211 123 A C 0.260 177.594 177.584 -0.417 0.000 1.160 123 A CA 0.904 52.747 52.037 -0.324 0.000 0.781 123 A CB -0.221 18.489 19.000 -0.482 0.000 0.842 123 A HN 0.515 nan 8.150 nan 0.000 0.475 124 H N -3.396 115.718 119.070 0.073 0.000 2.710 124 H HA 0.542 5.098 4.556 -0.000 0.000 0.361 124 H C 1.385 176.763 175.328 0.083 0.000 1.175 124 H CA -0.116 55.965 56.048 0.056 0.000 1.206 124 H CB 1.543 31.327 29.762 0.037 0.000 1.750 124 H HN 0.039 nan 8.280 nan 0.000 0.553 125 G N -0.715 108.147 108.800 0.104 0.000 2.539 125 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.215 125 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.215 125 G C -0.258 174.491 174.900 -0.252 0.000 1.141 125 G CA 0.183 45.240 45.100 -0.072 0.000 0.806 125 G HN 0.805 nan 8.290 nan 0.000 0.533 126 D N -0.806 119.510 120.400 -0.139 0.000 2.708 126 D HA -0.159 4.480 4.640 -0.000 0.000 0.236 126 D C 1.184 177.232 176.300 -0.421 0.000 1.146 126 D CA 1.182 55.049 54.000 -0.221 0.000 0.662 126 D CB -1.574 39.179 40.800 -0.078 0.000 1.059 126 D HN 0.612 nan 8.370 nan 0.000 0.428 127 V N -2.980 116.659 119.914 -0.458 0.000 2.915 127 V HA 0.312 4.432 4.120 -0.000 0.000 0.364 127 V C 0.676 176.369 176.094 -0.668 0.000 1.354 127 V CA -0.827 61.033 62.300 -0.733 0.000 1.213 127 V CB 0.592 31.800 31.823 -1.026 0.000 1.268 127 V HN -0.046 nan 8.190 nan 0.000 0.557 128 N N 2.314 120.797 118.700 -0.361 0.000 2.434 128 N HA 0.661 5.401 4.740 -0.000 0.000 0.266 128 N C 0.362 175.774 175.510 -0.164 0.000 1.223 128 N CA 0.678 53.594 53.050 -0.224 0.000 0.972 128 N CB 1.955 40.367 38.487 -0.125 0.000 1.207 128 N HN 0.778 nan 8.380 nan 0.000 0.525 129 T N -4.145 110.363 114.554 -0.076 0.000 2.838 129 T HA 0.613 4.963 4.350 -0.000 0.000 0.292 129 T C 0.976 175.683 174.700 0.011 0.000 1.113 129 T CA -0.484 61.612 62.100 -0.006 0.000 1.008 129 T CB 1.088 69.984 68.868 0.047 0.000 1.259 129 T HN 0.308 nan 8.240 nan 0.000 0.520 130 A N 0.227 123.070 122.820 0.037 0.000 1.940 130 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 130 A C 2.006 179.608 177.584 0.029 0.000 1.176 130 A CA 2.000 54.059 52.037 0.037 0.000 0.631 130 A CB -1.123 17.913 19.000 0.060 0.000 0.814 130 A HN 0.881 nan 8.150 nan 0.000 0.446 131 E N -0.711 119.509 120.200 0.034 0.000 2.107 131 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 131 E C 2.211 178.822 176.600 0.017 0.000 0.982 131 E CA 1.768 58.185 56.400 0.029 0.000 0.809 131 E CB -0.294 29.429 29.700 0.038 0.000 0.756 131 E HN 0.823 nan 8.360 nan 0.000 0.459 132 T N -3.065 111.494 114.554 0.009 0.000 3.037 132 T HA 0.125 4.475 4.350 -0.000 0.000 0.252 132 T C 1.186 175.878 174.700 -0.013 0.000 1.073 132 T CA -0.001 62.097 62.100 -0.004 0.000 1.091 132 T CB 0.065 68.923 68.868 -0.016 0.000 0.935 132 T HN -0.004 nan 8.240 nan 0.000 0.488 133 S N 3.909 119.601 115.700 -0.013 0.000 2.546 133 S HA 0.161 4.631 4.470 -0.000 0.000 0.290 133 S C -1.054 173.545 174.600 -0.001 0.000 1.262 133 S CA -1.062 57.131 58.200 -0.011 0.000 1.083 133 S CB 0.707 63.906 63.200 -0.003 0.000 0.859 133 S HN 0.310 nan 8.310 nan 0.000 0.495 134 P HA 0.102 nan 4.420 nan 0.000 0.249 134 P C 0.597 177.904 177.300 0.012 0.000 1.229 134 P CA 0.205 63.309 63.100 0.006 0.000 0.788 134 P CB 0.180 31.883 31.700 0.005 0.000 1.072 135 S N -2.326 113.384 115.700 0.017 0.000 2.619 135 S HA 0.377 4.847 4.470 -0.000 0.000 0.238 135 S C 1.629 176.240 174.600 0.018 0.000 1.068 135 S CA 0.710 58.924 58.200 0.024 0.000 0.926 135 S CB -0.618 62.611 63.200 0.048 0.000 0.864 135 S HN 0.199 nan 8.310 nan 0.000 0.493 136 G N 2.086 110.897 108.800 0.018 0.000 2.159 136 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 136 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 136 G C -0.345 174.561 174.900 0.010 0.000 0.977 136 G CA 0.049 45.156 45.100 0.010 0.000 0.652 136 G HN 0.523 nan 8.290 nan 0.000 0.531 137 N N 0.348 119.069 118.700 0.036 0.000 2.408 137 N HA 0.403 5.143 4.740 -0.000 0.000 0.257 137 N C 1.700 177.287 175.510 0.129 0.000 1.064 137 N CA -0.377 52.696 53.050 0.038 0.000 0.952 137 N CB 0.920 39.416 38.487 0.015 0.000 1.093 137 N HN 0.206 nan 8.380 nan 0.000 0.490 138 I N 1.389 121.998 120.570 0.064 0.000 2.700 138 I HA -0.258 3.912 4.170 -0.000 0.000 0.261 138 I C 1.876 178.094 176.117 0.169 0.000 1.219 138 I CA 0.914 62.262 61.300 0.080 0.000 1.463 138 I CB -0.379 37.640 38.000 0.031 0.000 1.092 138 I HN 0.651 nan 8.210 nan 0.000 0.452 139 H N -0.605 118.476 119.070 0.018 0.000 2.546 139 H HA 0.069 4.625 4.556 -0.000 0.000 0.277 139 H C 1.855 177.210 175.328 0.044 0.000 1.004 139 H CA 0.584 56.667 56.048 0.057 0.000 1.231 139 H CB -0.183 29.616 29.762 0.062 0.000 1.382 139 H HN 0.264 nan 8.280 nan 0.000 0.580 140 G N 0.212 109.046 108.800 0.056 0.000 3.434 140 G HA2 0.230 4.190 3.960 -0.000 0.000 0.258 140 G HA3 0.230 4.190 3.960 -0.000 0.000 0.258 140 G C 0.737 175.582 174.900 -0.093 0.000 1.128 140 G CA -0.318 44.706 45.100 -0.126 0.000 0.792 140 G HN 0.411 nan 8.290 nan 0.000 0.539 141 M N 0.276 119.847 119.600 -0.049 0.000 2.289 141 M HA 0.178 4.658 4.480 -0.000 0.000 0.335 141 M C -1.145 175.096 176.300 -0.099 0.000 0.961 141 M CA -0.417 54.825 55.300 -0.096 0.000 1.018 141 M CB 1.124 33.700 32.600 -0.040 0.000 1.678 141 M HN -0.082 nan 8.290 nan 0.000 0.589 142 P HA -0.187 nan 4.420 nan 0.000 0.217 142 P C 1.504 178.726 177.300 -0.131 0.000 1.148 142 P CA 1.203 64.306 63.100 0.006 0.000 0.828 142 P CB 0.194 31.996 31.700 0.169 0.000 0.783 143 L N 0.161 121.107 121.223 -0.462 0.000 2.044 143 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 143 L C 2.636 179.307 176.870 -0.330 0.000 1.075 143 L CA 1.903 56.326 54.840 -0.695 0.000 0.747 143 L CB -1.696 39.587 42.059 -1.294 0.000 0.903 143 L HN -0.089 nan 8.230 nan 0.000 0.435 144 A N -0.282 122.326 122.820 -0.354 0.000 1.883 144 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 144 A C 2.461 180.091 177.584 0.077 0.000 1.186 144 A CA 2.121 54.028 52.037 -0.215 0.000 0.624 144 A CB -1.292 17.447 19.000 -0.435 0.000 0.822 144 A HN 0.563 nan 8.150 nan 0.000 0.444 145 A N -0.648 122.172 122.820 -0.000 0.000 1.908 145 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 145 A C 2.404 180.000 177.584 0.020 0.000 1.181 145 A CA 2.133 54.187 52.037 0.029 0.000 0.627 145 A CB -0.857 18.149 19.000 0.010 0.000 0.818 145 A HN 0.471 nan 8.150 nan 0.000 0.445 146 S N -0.382 115.324 115.700 0.010 0.000 2.423 146 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 146 S C 1.449 176.081 174.600 0.052 0.000 1.014 146 S CA 0.940 59.148 58.200 0.013 0.000 0.965 146 S CB -0.294 62.926 63.200 0.034 0.000 0.785 146 S HN 0.505 nan 8.310 nan 0.000 0.495 147 L N 0.669 121.973 121.223 0.135 0.000 2.599 147 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 147 L C 1.609 178.562 176.870 0.139 0.000 1.141 147 L CA 0.367 55.358 54.840 0.252 0.000 0.877 147 L CB -0.363 41.983 42.059 0.478 0.000 1.009 147 L HN 0.496 nan 8.230 nan 0.000 0.447 148 G N -0.338 108.453 108.800 -0.014 0.000 2.141 148 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.231 148 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.231 148 G C -0.066 174.546 174.900 -0.480 0.000 0.984 148 G CA -0.512 44.424 45.100 -0.273 0.000 0.660 148 G HN 0.192 nan 8.290 nan 0.000 0.525 149 F N 0.974 120.965 119.950 0.068 0.000 2.347 149 F HA 0.652 5.179 4.527 -0.000 0.000 0.366 149 F C 0.958 176.786 175.800 0.047 0.000 1.107 149 F CA 0.325 58.383 58.000 0.097 0.000 1.058 149 F CB 1.624 40.786 39.000 0.271 0.000 1.236 149 F HN 0.616 nan 8.300 nan 0.000 0.456 150 G N 1.235 110.116 108.800 0.134 0.000 2.339 150 G HA2 0.006 3.966 3.960 -0.000 0.000 0.275 150 G HA3 0.006 3.966 3.960 -0.000 0.000 0.275 150 G C -1.725 173.216 174.900 0.068 0.000 1.323 150 G CA -1.189 43.974 45.100 0.105 0.000 0.927 150 G HN 0.605 nan 8.290 nan 0.000 0.486 151 H N 2.798 121.872 119.070 0.007 0.000 2.964 151 H HA 0.204 4.760 4.556 -0.000 0.000 0.328 151 H C -0.922 174.395 175.328 -0.017 0.000 1.030 151 H CA -0.260 55.786 56.048 -0.004 0.000 1.445 151 H CB 1.791 31.552 29.762 -0.003 0.000 1.449 151 H HN 0.199 nan 8.280 nan 0.000 0.581 152 P HA -0.168 nan 4.420 nan 0.000 0.218 152 P C 1.079 178.431 177.300 0.086 0.000 1.146 152 P CA 1.576 64.630 63.100 -0.076 0.000 0.813 152 P CB 0.042 31.637 31.700 -0.174 0.000 0.778 153 A N -0.325 122.731 122.820 0.393 0.000 2.019 153 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 153 A C 2.310 179.961 177.584 0.112 0.000 1.164 153 A CA 1.336 53.523 52.037 0.251 0.000 0.644 153 A CB -1.264 17.852 19.000 0.193 0.000 0.805 153 A HN 0.206 nan 8.150 nan 0.000 0.449 154 L N -1.228 120.068 121.223 0.122 0.000 2.316 154 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 154 L C 2.695 179.567 176.870 0.003 0.000 1.070 154 L CA 1.207 56.074 54.840 0.045 0.000 0.820 154 L CB -0.590 41.498 42.059 0.047 0.000 0.992 154 L HN 0.490 nan 8.230 nan 0.000 0.466 155 T N -3.422 111.131 114.554 -0.001 0.000 2.995 155 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 155 T C 1.600 176.242 174.700 -0.098 0.000 1.091 155 T CA 0.635 62.702 62.100 -0.056 0.000 1.128 155 T CB -0.051 68.775 68.868 -0.070 0.000 0.891 155 T HN 0.153 nan 8.240 nan 0.000 0.492 156 Q N 0.433 120.191 119.800 -0.069 0.000 2.319 156 Q HA 0.344 4.684 4.340 -0.000 0.000 0.202 156 Q C 0.509 176.452 176.000 -0.094 0.000 0.896 156 Q CA -0.226 55.529 55.803 -0.081 0.000 0.942 156 Q CB 0.086 28.803 28.738 -0.036 0.000 1.083 156 Q HN 0.514 nan 8.270 nan 0.000 0.510 157 I N 1.055 121.565 120.570 -0.100 0.000 2.845 157 I HA -0.078 4.092 4.170 -0.000 0.000 0.296 157 I C 1.502 177.536 176.117 -0.139 0.000 1.216 157 I CA 1.617 62.868 61.300 -0.082 0.000 1.438 157 I CB -0.267 37.696 38.000 -0.063 0.000 1.342 157 I HN 0.486 nan 8.210 nan 0.000 0.577 158 G N 4.592 113.375 108.800 -0.029 0.000 2.199 158 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 158 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 158 G C 0.975 175.991 174.900 0.192 0.000 0.982 158 G CA 0.262 45.407 45.100 0.074 0.000 0.632 158 G HN 1.755 nan 8.290 nan 0.000 0.529 159 G N -1.549 107.301 108.800 0.083 0.000 2.182 159 G HA2 0.210 4.170 3.960 -0.000 0.000 0.248 159 G HA3 0.210 4.170 3.960 -0.000 0.000 0.248 159 G C 0.167 175.205 174.900 0.230 0.000 1.042 159 G CA 1.316 46.492 45.100 0.126 0.000 0.775 159 G HN 2.514 nan 8.290 nan 0.000 0.501 160 Y N -2.816 117.478 120.300 -0.010 0.000 2.702 160 Y HA 0.742 5.292 4.550 -0.000 0.000 0.336 160 Y C -0.407 175.484 175.900 -0.015 0.000 1.203 160 Y CA -1.023 57.068 58.100 -0.015 0.000 1.072 160 Y CB 0.682 39.133 38.460 -0.015 0.000 1.327 160 Y HN 1.214 nan 8.280 nan 0.000 0.456 161 S N 0.579 116.340 115.700 0.102 0.000 2.565 161 S HA 0.734 5.204 4.470 -0.000 0.000 0.274 161 S C -3.286 171.338 174.600 0.040 0.000 1.144 161 S CA -1.030 57.159 58.200 -0.020 0.000 0.849 161 S CB 1.390 64.533 63.200 -0.095 0.000 1.103 161 S HN 0.906 nan 8.310 nan 0.000 0.455 162 P HA 0.602 nan 4.420 nan 0.000 0.279 162 P C -0.146 177.204 177.300 0.083 0.000 1.276 162 P CA -0.544 62.554 63.100 -0.002 0.000 0.801 162 P CB 0.975 32.672 31.700 -0.005 0.000 1.127 163 K N -0.391 120.041 120.400 0.053 0.000 2.166 163 K HA 0.160 4.480 4.320 -0.000 0.000 0.201 163 K C 0.980 177.685 176.600 0.175 0.000 1.052 163 K CA 0.943 57.317 56.287 0.145 0.000 0.969 163 K CB -0.214 32.315 32.500 0.049 0.000 0.761 163 K HN 0.511 nan 8.250 nan 0.000 0.459 164 I N -2.565 118.087 120.570 0.137 0.000 3.191 164 I HA 0.417 4.587 4.170 -0.000 0.000 0.313 164 I C -1.572 174.617 176.117 0.120 0.000 1.193 164 I CA -1.022 60.373 61.300 0.158 0.000 0.968 164 I CB 1.946 40.049 38.000 0.172 0.000 1.262 164 I HN -0.136 nan 8.210 nan 0.000 0.456 165 K N 2.227 122.680 120.400 0.090 0.000 2.156 165 K HA 0.479 4.799 4.320 -0.000 0.000 0.254 165 K C -2.306 174.278 176.600 -0.026 0.000 0.950 165 K CA -1.471 54.798 56.287 -0.029 0.000 0.849 165 K CB 1.712 34.079 32.500 -0.221 0.000 1.100 165 K HN 0.246 nan 8.250 nan 0.000 0.434 166 P HA -0.279 nan 4.420 nan 0.000 0.217 166 P C 0.968 178.283 177.300 0.026 0.000 1.151 166 P CA 1.421 64.527 63.100 0.010 0.000 0.849 166 P CB 0.157 31.832 31.700 -0.042 0.000 0.787 167 E N -0.732 119.443 120.200 -0.041 0.000 2.478 167 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 167 E C 0.578 177.333 176.600 0.258 0.000 1.046 167 E CA 1.112 57.550 56.400 0.064 0.000 0.870 167 E CB -1.089 28.584 29.700 -0.045 0.000 0.818 167 E HN 0.518 nan 8.360 nan 0.000 0.527 168 H N -0.025 119.145 119.070 0.167 0.000 2.505 168 H HA 0.338 4.894 4.556 -0.000 0.000 0.286 168 H C -0.495 174.957 175.328 0.206 0.000 1.072 168 H CA -0.604 55.546 56.048 0.170 0.000 1.141 168 H CB 1.082 30.903 29.762 0.099 0.000 1.550 168 H HN -0.092 nan 8.280 nan 0.000 0.547 169 V N 1.841 121.940 119.914 0.310 0.000 2.555 169 V HA 0.286 4.406 4.120 -0.000 0.000 0.302 169 V C -0.302 175.900 176.094 0.181 0.000 1.038 169 V CA -0.839 61.596 62.300 0.224 0.000 0.887 169 V CB 2.451 34.355 31.823 0.134 0.000 0.991 169 V HN -0.048 nan 8.190 nan 0.000 0.434 170 V N 5.906 125.931 119.914 0.185 0.000 2.525 170 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 170 V C -0.428 175.777 176.094 0.184 0.000 1.034 170 V CA -0.461 61.922 62.300 0.138 0.000 0.863 170 V CB 1.753 33.681 31.823 0.174 0.000 0.999 170 V HN 0.647 nan 8.190 nan 0.000 0.423 171 L N 5.807 127.112 121.223 0.136 0.000 2.307 171 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 171 L C -0.616 176.351 176.870 0.161 0.000 1.051 171 L CA -0.251 54.688 54.840 0.165 0.000 0.804 171 L CB 1.524 43.631 42.059 0.080 0.000 1.197 171 L HN 0.492 nan 8.230 nan 0.000 0.431 172 I N 2.086 122.722 120.570 0.110 0.000 2.499 172 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 172 I C 0.646 176.634 176.117 -0.215 0.000 1.048 172 I CA -0.381 60.914 61.300 -0.008 0.000 1.062 172 I CB 1.931 39.904 38.000 -0.045 0.000 1.238 172 I HN 0.790 nan 8.210 nan 0.000 0.426 173 G N 4.131 112.828 108.800 -0.171 0.000 2.141 173 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 173 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 173 G C 0.048 174.867 174.900 -0.135 0.000 0.982 173 G CA -0.318 44.649 45.100 -0.222 0.000 0.662 173 G HN 0.437 nan 8.290 nan 0.000 0.527 174 V N 1.075 120.948 119.914 -0.068 0.000 2.655 174 V HA 0.426 4.545 4.120 -0.000 0.000 0.300 174 V C 1.439 177.497 176.094 -0.061 0.000 1.044 174 V CA 1.304 63.571 62.300 -0.056 0.000 1.095 174 V CB 1.033 32.847 31.823 -0.015 0.000 0.952 174 V HN 0.704 nan 8.190 nan 0.000 0.485 175 R N 1.679 122.123 120.500 -0.093 0.000 2.468 175 R HA 0.304 4.644 4.340 -0.000 0.000 0.352 175 R C 0.089 176.346 176.300 -0.071 0.000 0.858 175 R CA -0.126 55.931 56.100 -0.071 0.000 1.108 175 R CB 0.458 30.715 30.300 -0.071 0.000 1.741 175 R HN 0.493 nan 8.270 nan 0.000 0.504 176 S N 1.528 117.180 115.700 -0.080 0.000 2.381 176 S HA 0.453 4.923 4.470 -0.000 0.000 0.193 176 S C -1.167 173.463 174.600 0.051 0.000 1.287 176 S CA -0.579 57.613 58.200 -0.013 0.000 1.199 176 S CB 0.403 63.599 63.200 -0.007 0.000 1.214 176 S HN 0.268 nan 8.310 nan 0.000 0.444 177 L N 3.261 124.498 121.223 0.023 0.000 2.346 177 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 177 L C -0.253 176.622 176.870 0.008 0.000 1.006 177 L CA -1.023 53.826 54.840 0.015 0.000 0.817 177 L CB 1.565 43.618 42.059 -0.010 0.000 1.272 177 L HN 0.486 nan 8.230 nan 0.000 0.421 178 D N 1.932 122.331 120.400 -0.002 0.000 2.339 178 D HA 0.011 4.651 4.640 -0.000 0.000 0.245 178 D C 0.886 177.178 176.300 -0.013 0.000 1.115 178 D CA -0.299 53.697 54.000 -0.007 0.000 0.917 178 D CB 1.437 42.227 40.800 -0.018 0.000 1.192 178 D HN 0.467 nan 8.370 nan 0.000 0.428 179 E N 1.519 121.713 120.200 -0.009 0.000 2.114 179 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 179 E C 1.969 178.564 176.600 -0.008 0.000 1.008 179 E CA 1.209 57.604 56.400 -0.009 0.000 0.810 179 E CB -0.398 29.298 29.700 -0.007 0.000 0.739 179 E HN 0.716 nan 8.360 nan 0.000 0.456 180 G N 0.908 109.703 108.800 -0.008 0.000 2.422 180 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 180 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 180 G C 1.462 176.367 174.900 0.007 0.000 1.146 180 G CA 0.711 45.811 45.100 0.001 0.000 0.769 180 G HN 0.304 nan 8.290 nan 0.000 0.547 181 E N 0.391 120.574 120.200 -0.029 0.000 2.072 181 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 181 E C 2.509 179.111 176.600 0.004 0.000 0.985 181 E CA 0.791 57.158 56.400 -0.055 0.000 0.801 181 E CB -0.068 29.573 29.700 -0.097 0.000 0.750 181 E HN 0.375 nan 8.360 nan 0.000 0.452 182 K N 1.061 121.457 120.400 -0.006 0.000 2.063 182 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 182 K C 2.191 178.791 176.600 0.000 0.000 1.048 182 K CA 1.146 57.428 56.287 -0.008 0.000 0.928 182 K CB -0.093 32.396 32.500 -0.018 0.000 0.713 182 K HN -0.039 nan 8.250 nan 0.000 0.442 183 K N 0.599 121.004 120.400 0.009 0.000 2.002 183 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 183 K C 2.061 178.663 176.600 0.004 0.000 1.048 183 K CA 1.299 57.584 56.287 -0.003 0.000 0.930 183 K CB -0.224 32.277 32.500 0.000 0.000 0.714 183 K HN 0.009 nan 8.250 nan 0.000 0.438 184 F N 1.836 121.703 119.950 -0.138 0.000 2.095 184 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 184 F C 1.831 177.512 175.800 -0.198 0.000 1.104 184 F CA 1.599 59.479 58.000 -0.199 0.000 1.232 184 F CB -0.215 38.654 39.000 -0.219 0.000 0.987 184 F HN 0.015 nan 8.300 nan 0.000 0.475 185 I N -0.162 120.521 120.570 0.189 0.000 2.179 185 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 185 I C 2.734 178.815 176.117 -0.060 0.000 1.088 185 I CA 1.583 62.923 61.300 0.066 0.000 1.357 185 I CB -0.545 37.471 38.000 0.026 0.000 1.051 185 I HN 0.103 nan 8.210 nan 0.000 0.409 186 R N 1.021 121.484 120.500 -0.062 0.000 2.080 186 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 186 R C 2.215 178.445 176.300 -0.117 0.000 1.137 186 R CA 2.002 58.053 56.100 -0.082 0.000 0.943 186 R CB -0.133 30.128 30.300 -0.065 0.000 0.846 186 R HN 0.411 nan 8.270 nan 0.000 0.431 187 E N -0.033 120.075 120.200 -0.154 0.000 2.047 187 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 187 E C 1.755 178.200 176.600 -0.258 0.000 0.987 187 E CA 0.908 57.191 56.400 -0.194 0.000 0.799 187 E CB 0.089 29.659 29.700 -0.216 0.000 0.752 187 E HN 0.176 nan 8.360 nan 0.000 0.449 188 K N -0.104 120.061 120.400 -0.391 0.000 2.486 188 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 188 K C 1.032 177.504 176.600 -0.214 0.000 1.033 188 K CA 0.745 56.785 56.287 -0.411 0.000 1.004 188 K CB 0.081 32.145 32.500 -0.726 0.000 0.798 188 K HN 0.293 nan 8.250 nan 0.000 0.495 189 G N 2.446 111.150 108.800 -0.159 0.000 2.295 189 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 189 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 189 G C 0.049 174.906 174.900 -0.071 0.000 1.055 189 G CA 0.002 45.044 45.100 -0.097 0.000 0.922 189 G HN 0.308 nan 8.290 nan 0.000 0.503 190 I N -0.143 120.383 120.570 -0.073 0.000 2.529 190 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 190 I C 1.048 177.111 176.117 -0.090 0.000 1.082 190 I CA -0.332 60.941 61.300 -0.045 0.000 1.406 190 I CB 1.049 39.039 38.000 -0.016 0.000 1.405 190 I HN 0.105 nan 8.210 nan 0.000 0.548 191 K N 7.181 127.509 120.400 -0.121 0.000 2.379 191 K HA 0.416 4.736 4.320 -0.000 0.000 0.284 191 K C -0.896 175.571 176.600 -0.222 0.000 1.044 191 K CA -0.084 56.047 56.287 -0.261 0.000 0.974 191 K CB 0.636 32.861 32.500 -0.458 0.000 0.962 191 K HN 0.555 nan 8.250 nan 0.000 0.474 192 I N 4.375 124.755 120.570 -0.317 0.000 2.569 192 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 192 I C -1.794 174.103 176.117 -0.366 0.000 1.088 192 I CA -0.946 60.218 61.300 -0.226 0.000 1.047 192 I CB 1.227 39.154 38.000 -0.122 0.000 1.237 192 I HN 0.639 nan 8.210 nan 0.000 0.421 193 Y N 5.908 126.180 120.300 -0.046 0.000 2.575 193 Y HA 0.313 4.863 4.550 -0.000 0.000 0.326 193 Y C 0.862 176.735 175.900 -0.045 0.000 0.979 193 Y CA -0.555 57.519 58.100 -0.043 0.000 1.286 193 Y CB 1.450 39.878 38.460 -0.054 0.000 1.093 193 Y HN 0.585 nan 8.280 nan 0.000 0.501 194 T N -1.278 113.326 114.554 0.084 0.000 2.732 194 T HA 0.079 4.429 4.350 -0.000 0.000 0.287 194 T C 1.487 176.221 174.700 0.057 0.000 0.993 194 T CA -0.751 61.379 62.100 0.049 0.000 0.966 194 T CB 0.670 69.562 68.868 0.041 0.000 1.047 194 T HN 0.477 nan 8.240 nan 0.000 0.527 195 M N 0.080 119.696 119.600 0.027 0.000 2.346 195 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 195 M C 1.999 178.326 176.300 0.047 0.000 1.064 195 M CA 1.535 56.843 55.300 0.014 0.000 1.083 195 M CB -1.893 30.706 32.600 -0.002 0.000 1.399 195 M HN 0.957 nan 8.290 nan 0.000 0.435 196 H N 0.548 119.617 119.070 -0.003 0.000 2.326 196 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 196 H C 1.724 177.065 175.328 0.021 0.000 1.081 196 H CA 2.247 58.297 56.048 0.003 0.000 1.334 196 H CB 0.195 29.956 29.762 -0.002 0.000 1.385 196 H HN 0.269 nan 8.280 nan 0.000 0.504 197 E N -0.311 119.886 120.200 -0.005 0.000 2.106 197 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 197 E C 2.494 179.074 176.600 -0.034 0.000 0.984 197 E CA 1.112 57.506 56.400 -0.010 0.000 0.806 197 E CB -0.168 29.670 29.700 0.229 0.000 0.750 197 E HN 0.308 nan 8.360 nan 0.000 0.458 198 V N 1.574 121.476 119.914 -0.019 0.000 2.295 198 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 198 V C 1.599 177.650 176.094 -0.072 0.000 1.049 198 V CA 2.016 64.281 62.300 -0.057 0.000 1.024 198 V CB -0.462 31.326 31.823 -0.058 0.000 0.648 198 V HN 0.233 nan 8.190 nan 0.000 0.447 199 D N -0.455 119.896 120.400 -0.083 0.000 2.117 199 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 199 D C 2.336 178.565 176.300 -0.118 0.000 0.982 199 D CA 1.302 55.252 54.000 -0.084 0.000 0.828 199 D CB -0.180 40.579 40.800 -0.069 0.000 0.967 199 D HN 0.327 nan 8.370 nan 0.000 0.464 200 R N 0.096 120.472 120.500 -0.207 0.000 2.062 200 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 200 R C 2.276 178.511 176.300 -0.108 0.000 1.128 200 R CA 0.749 56.728 56.100 -0.203 0.000 0.960 200 R CB -0.010 30.066 30.300 -0.372 0.000 0.855 200 R HN 0.160 nan 8.270 nan 0.000 0.432 201 L N -0.807 120.363 121.223 -0.088 0.000 2.354 201 L HA 0.302 4.642 4.340 -0.000 0.000 0.212 201 L C 0.763 177.600 176.870 -0.056 0.000 1.091 201 L CA 0.286 55.095 54.840 -0.052 0.000 0.828 201 L CB 0.098 42.139 42.059 -0.029 0.000 0.973 201 L HN 0.457 nan 8.230 nan 0.000 0.461 202 G N 0.065 108.826 108.800 -0.065 0.000 2.719 202 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.686 202 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.686 202 G C -0.041 174.814 174.900 -0.075 0.000 1.201 202 G CA -0.080 44.986 45.100 -0.057 0.000 0.768 202 G HN -0.006 nan 8.290 nan 0.000 0.629 203 M N 1.295 120.857 119.600 -0.062 0.000 2.202 203 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 203 M C 2.567 178.820 176.300 -0.078 0.000 1.063 203 M CA 3.275 58.532 55.300 -0.071 0.000 1.097 203 M CB -0.861 31.720 32.600 -0.032 0.000 1.382 203 M HN 0.781 nan 8.290 nan 0.000 0.413 204 T N -0.235 114.285 114.554 -0.056 0.000 2.708 204 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 204 T C 1.822 176.482 174.700 -0.067 0.000 1.037 204 T CA 1.784 63.855 62.100 -0.049 0.000 1.146 204 T CB -0.332 68.517 68.868 -0.031 0.000 0.865 204 T HN 0.313 nan 8.240 nan 0.000 0.435 205 R N 1.226 121.682 120.500 -0.073 0.000 2.073 205 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 205 R C 2.256 178.466 176.300 -0.150 0.000 1.134 205 R CA 1.411 57.465 56.100 -0.076 0.000 0.952 205 R CB -1.222 29.044 30.300 -0.057 0.000 0.850 205 R HN 0.275 nan 8.270 nan 0.000 0.433 206 V N 0.712 120.474 119.914 -0.254 0.000 2.282 206 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 206 V C 2.381 178.223 176.094 -0.420 0.000 1.057 206 V CA 2.076 64.035 62.300 -0.568 0.000 1.032 206 V CB -0.481 30.980 31.823 -0.602 0.000 0.645 206 V HN 0.317 nan 8.190 nan 0.000 0.447 207 M N -0.724 118.748 119.600 -0.214 0.000 2.132 207 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 207 M C 2.151 178.412 176.300 -0.064 0.000 1.065 207 M CA 1.503 56.736 55.300 -0.111 0.000 1.122 207 M CB -1.225 31.339 32.600 -0.059 0.000 1.365 207 M HN 0.456 nan 8.290 nan 0.000 0.411 208 E N 0.095 120.261 120.200 -0.057 0.000 2.051 208 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 208 E C 1.968 178.576 176.600 0.014 0.000 0.991 208 E CA 1.249 57.640 56.400 -0.015 0.000 0.799 208 E CB -0.092 29.600 29.700 -0.013 0.000 0.748 208 E HN 0.587 nan 8.360 nan 0.000 0.449 209 E N 0.024 120.223 120.200 -0.001 0.000 2.077 209 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 209 E C 2.170 178.852 176.600 0.136 0.000 0.989 209 E CA 1.371 57.818 56.400 0.078 0.000 0.800 209 E CB -0.063 29.703 29.700 0.111 0.000 0.746 209 E HN 0.168 nan 8.360 nan 0.000 0.452 210 T N 1.422 116.018 114.554 0.070 0.000 2.708 210 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 210 T C 1.996 176.796 174.700 0.167 0.000 1.037 210 T CA 0.871 63.057 62.100 0.143 0.000 1.146 210 T CB -0.169 68.739 68.868 0.065 0.000 0.865 210 T HN 0.100 nan 8.240 nan 0.000 0.435 211 I N 1.213 121.840 120.570 0.095 0.000 2.226 211 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 211 I C 2.871 179.046 176.117 0.096 0.000 1.100 211 I CA 1.083 62.431 61.300 0.080 0.000 1.374 211 I CB -0.433 37.592 38.000 0.042 0.000 1.057 211 I HN 0.198 nan 8.210 nan 0.000 0.413 212 A N 0.136 123.021 122.820 0.108 0.000 1.873 212 A HA -0.281 4.039 4.320 -0.000 0.000 0.215 212 A C 2.291 179.954 177.584 0.132 0.000 1.186 212 A CA 1.490 53.588 52.037 0.102 0.000 0.616 212 A CB -1.077 17.983 19.000 0.100 0.000 0.823 212 A HN 0.494 nan 8.150 nan 0.000 0.442 213 Y N 0.565 120.902 120.300 0.061 0.000 2.128 213 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 213 Y C 1.980 177.916 175.900 0.060 0.000 1.154 213 Y CA 2.166 60.310 58.100 0.072 0.000 1.149 213 Y CB -0.236 38.285 38.460 0.103 0.000 0.976 213 Y HN 0.220 nan 8.280 nan 0.000 0.505 214 L N -0.051 121.260 121.223 0.146 0.000 2.095 214 L HA -0.137 4.203 4.340 -0.000 0.000 0.204 214 L C 2.541 179.384 176.870 -0.044 0.000 1.080 214 L CA 1.373 56.228 54.840 0.024 0.000 0.759 214 L CB -0.591 41.541 42.059 0.122 0.000 0.914 214 L HN 0.085 nan 8.230 nan 0.000 0.439 215 K N 0.813 121.214 120.400 0.002 0.000 2.211 215 K HA -0.252 4.068 4.320 -0.000 0.000 0.204 215 K C 1.872 178.452 176.600 -0.034 0.000 1.047 215 K CA 1.492 57.775 56.287 -0.007 0.000 0.935 215 K CB 0.068 32.578 32.500 0.017 0.000 0.728 215 K HN 0.275 nan 8.250 nan 0.000 0.452 216 E N 0.421 120.588 120.200 -0.056 0.000 2.482 216 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 216 E C 0.955 177.489 176.600 -0.110 0.000 1.047 216 E CA 0.475 56.832 56.400 -0.071 0.000 0.869 216 E CB 0.267 29.924 29.700 -0.071 0.000 0.836 216 E HN 0.340 nan 8.360 nan 0.000 0.520 217 R N -0.731 119.671 120.500 -0.162 0.000 2.478 217 R HA 0.101 4.441 4.340 -0.000 0.000 0.377 217 R C -0.449 175.667 176.300 -0.306 0.000 0.853 217 R CA 0.094 56.081 56.100 -0.189 0.000 1.113 217 R CB 0.145 30.332 30.300 -0.188 0.000 1.725 217 R HN 0.013 nan 8.270 nan 0.000 0.524 218 T N -1.483 112.925 114.554 -0.243 0.000 2.906 218 T HA 0.318 4.668 4.350 -0.000 0.000 0.295 218 T C -0.103 174.551 174.700 -0.077 0.000 1.075 218 T CA -0.461 61.493 62.100 -0.243 0.000 1.005 218 T CB 2.115 70.838 68.868 -0.242 0.000 1.136 218 T HN 0.114 nan 8.240 nan 0.000 0.498 219 D N -0.888 119.513 120.400 0.000 0.000 2.431 219 D HA 0.347 4.987 4.640 -0.000 0.000 0.213 219 D C 0.671 177.091 176.300 0.200 0.000 1.130 219 D CA -0.250 53.815 54.000 0.108 0.000 0.834 219 D CB 0.188 41.076 40.800 0.145 0.000 0.985 219 D HN 1.011 nan 8.370 nan 0.000 0.504 220 G N -0.763 108.047 108.800 0.016 0.000 2.616 220 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 220 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 220 G C -1.994 172.770 174.900 -0.228 0.000 1.489 220 G CA -0.632 44.346 45.100 -0.205 0.000 0.836 220 G HN 0.035 nan 8.290 nan 0.000 0.527 221 V N 1.058 120.875 119.914 -0.163 0.000 2.623 221 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 221 V C -0.870 175.208 176.094 -0.026 0.000 1.054 221 V CA -0.850 61.413 62.300 -0.062 0.000 0.882 221 V CB 1.792 33.614 31.823 -0.001 0.000 1.002 221 V HN 1.027 nan 8.190 nan 0.000 0.424 222 H N 4.385 123.405 119.070 -0.084 0.000 2.488 222 H HA 0.678 5.234 4.556 -0.000 0.000 0.322 222 H C -0.919 174.403 175.328 -0.010 0.000 1.078 222 H CA -0.593 55.417 56.048 -0.063 0.000 1.260 222 H CB 1.601 31.338 29.762 -0.042 0.000 1.425 222 H HN 0.573 nan 8.280 nan 0.000 0.471 223 L N 4.586 125.501 121.223 -0.514 0.000 2.255 223 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 223 L C -0.556 175.858 176.870 -0.759 0.000 1.046 223 L CA 0.146 54.708 54.840 -0.463 0.000 0.816 223 L CB 1.075 42.940 42.059 -0.324 0.000 1.197 223 L HN 0.600 nan 8.230 nan 0.000 0.427 224 S N 6.144 121.506 115.700 -0.563 0.000 2.488 224 S HA 0.455 4.925 4.470 -0.000 0.000 0.310 224 S C -0.663 173.576 174.600 -0.603 0.000 1.093 224 S CA -0.580 57.277 58.200 -0.572 0.000 1.129 224 S CB -0.072 62.809 63.200 -0.530 0.000 0.989 224 S HN 0.671 nan 8.310 nan 0.000 0.479 225 L N 4.828 125.623 121.223 -0.714 0.000 2.265 225 L HA 0.514 4.853 4.340 -0.000 0.000 0.289 225 L C -0.548 175.989 176.870 -0.555 0.000 1.033 225 L CA -0.433 54.005 54.840 -0.671 0.000 0.814 225 L CB 0.835 42.257 42.059 -1.061 0.000 1.203 225 L HN 0.466 nan 8.230 nan 0.000 0.423 226 D N 4.652 124.839 120.400 -0.355 0.000 2.317 226 D HA 0.093 4.733 4.640 -0.000 0.000 0.234 226 D C 1.062 177.317 176.300 -0.075 0.000 1.112 226 D CA -0.425 53.410 54.000 -0.275 0.000 0.840 226 D CB 1.405 42.122 40.800 -0.137 0.000 1.078 226 D HN 0.437 nan 8.370 nan 0.000 0.486 227 L N 3.384 124.578 121.223 -0.048 0.000 2.261 227 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 227 L C 1.454 178.358 176.870 0.057 0.000 1.114 227 L CA 1.392 56.253 54.840 0.035 0.000 0.777 227 L CB -1.040 41.050 42.059 0.052 0.000 0.910 227 L HN 0.581 nan 8.230 nan 0.000 0.440 228 D N -1.519 118.913 120.400 0.054 0.000 2.378 228 D HA -0.083 4.557 4.640 -0.000 0.000 0.227 228 D C 1.950 178.267 176.300 0.028 0.000 1.012 228 D CA 0.819 54.860 54.000 0.067 0.000 0.905 228 D CB -0.399 40.478 40.800 0.128 0.000 0.895 228 D HN 0.190 nan 8.370 nan 0.000 0.532 229 G N -0.080 108.743 108.800 0.038 0.000 2.422 229 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.218 229 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.218 229 G C 0.594 175.489 174.900 -0.008 0.000 1.140 229 G CA 0.148 45.236 45.100 -0.021 0.000 0.775 229 G HN 0.231 nan 8.290 nan 0.000 0.545 230 L N 0.473 121.742 121.223 0.077 0.000 2.453 230 L HA 0.297 4.637 4.340 -0.000 0.000 0.261 230 L C 0.320 177.220 176.870 0.050 0.000 1.179 230 L CA -0.412 54.480 54.840 0.087 0.000 0.813 230 L CB 0.898 43.034 42.059 0.129 0.000 1.110 230 L HN 0.061 nan 8.230 nan 0.000 0.466 231 D N 1.384 121.814 120.400 0.050 0.000 2.443 231 D HA 0.035 4.675 4.640 -0.000 0.000 0.239 231 D C -1.707 174.619 176.300 0.042 0.000 1.136 231 D CA -0.772 53.249 54.000 0.035 0.000 0.879 231 D CB 1.030 41.852 40.800 0.038 0.000 1.195 231 D HN 0.284 nan 8.370 nan 0.000 0.443 232 P HA -0.160 nan 4.420 nan 0.000 0.219 232 P C 0.959 178.278 177.300 0.032 0.000 1.146 232 P CA 1.150 64.271 63.100 0.035 0.000 0.808 232 P CB 0.060 31.778 31.700 0.030 0.000 0.779 233 S N -1.809 113.908 115.700 0.029 0.000 2.428 233 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 233 S C 1.611 176.225 174.600 0.023 0.000 1.014 233 S CA 1.103 59.316 58.200 0.022 0.000 0.957 233 S CB -0.842 62.369 63.200 0.019 0.000 0.784 233 S HN 0.130 nan 8.310 nan 0.000 0.499 234 D N 1.986 122.412 120.400 0.043 0.000 2.201 234 D HA 0.239 4.879 4.640 -0.000 0.000 0.209 234 D C 0.707 177.044 176.300 0.062 0.000 0.961 234 D CA 1.064 55.098 54.000 0.057 0.000 0.861 234 D CB 0.104 40.977 40.800 0.123 0.000 0.997 234 D HN 0.524 nan 8.370 nan 0.000 0.486 235 A N 1.886 124.745 122.820 0.066 0.000 2.978 235 A HA 0.327 4.647 4.320 -0.000 0.000 0.341 235 A C -1.805 175.808 177.584 0.049 0.000 1.105 235 A CA -1.029 51.047 52.037 0.064 0.000 0.819 235 A CB 1.034 20.081 19.000 0.080 0.000 1.080 235 A HN -0.100 nan 8.150 nan 0.000 0.476 236 P HA -0.078 nan 4.420 nan 0.000 0.219 236 P C 1.045 178.367 177.300 0.037 0.000 1.150 236 P CA 1.289 64.409 63.100 0.034 0.000 0.814 236 P CB 0.137 31.852 31.700 0.025 0.000 0.787 237 G N 1.333 110.156 108.800 0.037 0.000 3.213 237 G HA2 0.404 4.364 3.960 -0.000 0.000 0.263 237 G HA3 0.404 4.364 3.960 -0.000 0.000 0.263 237 G C 0.017 174.943 174.900 0.043 0.000 0.829 237 G CA -0.131 44.991 45.100 0.037 0.000 1.983 237 G HN 0.259 nan 8.290 nan 0.000 0.616 238 V N -1.216 118.729 119.914 0.050 0.000 3.007 238 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 238 V C 0.998 177.134 176.094 0.070 0.000 1.120 238 V CA -0.186 62.151 62.300 0.062 0.000 0.980 238 V CB 1.584 33.451 31.823 0.073 0.000 1.033 238 V HN 0.257 nan 8.190 nan 0.000 0.429 239 G N 1.736 110.586 108.800 0.083 0.000 2.421 239 G HA2 0.131 4.091 3.960 -0.000 0.000 0.217 239 G HA3 0.131 4.091 3.960 -0.000 0.000 0.217 239 G C 0.705 175.664 174.900 0.099 0.000 1.143 239 G CA 1.141 46.294 45.100 0.089 0.000 0.784 239 G HN 1.436 nan 8.290 nan 0.000 0.541 240 T N -0.234 114.391 114.554 0.118 0.000 3.410 240 T HA 0.516 4.866 4.350 -0.000 0.000 0.328 240 T C -2.872 171.943 174.700 0.192 0.000 1.567 240 T CA -1.724 60.456 62.100 0.133 0.000 1.626 240 T CB 2.255 71.154 68.868 0.051 0.000 0.939 240 T HN 0.024 nan 8.240 nan 0.000 0.656 241 P HA 0.417 nan 4.420 nan 0.000 0.271 241 P C -0.735 176.610 177.300 0.075 0.000 1.218 241 P CA -0.360 62.795 63.100 0.092 0.000 0.780 241 P CB 1.440 33.178 31.700 0.064 0.000 0.901 242 V N 4.077 124.008 119.914 0.029 0.000 2.569 242 V HA 0.252 4.372 4.120 -0.000 0.000 0.301 242 V C 0.751 176.839 176.094 -0.010 0.000 1.044 242 V CA -0.940 61.359 62.300 -0.001 0.000 0.874 242 V CB 1.497 33.277 31.823 -0.072 0.000 1.002 242 V HN 0.533 nan 8.190 nan 0.000 0.424 243 I N 1.485 122.055 120.570 0.001 0.000 3.060 243 I HA 0.636 4.806 4.170 -0.000 0.000 0.285 243 I C 1.108 177.221 176.117 -0.007 0.000 1.190 243 I CA 0.751 62.052 61.300 0.002 0.000 1.363 243 I CB 0.359 38.364 38.000 0.008 0.000 1.396 243 I HN 0.976 nan 8.210 nan 0.000 0.607 244 G N 2.651 111.450 108.800 -0.001 0.000 2.256 244 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.272 244 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.272 244 G C 0.140 175.032 174.900 -0.014 0.000 1.076 244 G CA 0.037 45.135 45.100 -0.003 0.000 0.882 244 G HN 1.390 nan 8.290 nan 0.000 0.497 245 G N -1.296 107.497 108.800 -0.011 0.000 2.642 245 G HA2 0.720 4.680 3.960 -0.000 0.000 0.291 245 G HA3 0.720 4.680 3.960 -0.000 0.000 0.291 245 G C 0.448 175.343 174.900 -0.010 0.000 1.345 245 G CA -1.243 43.842 45.100 -0.024 0.000 1.043 245 G HN 0.703 nan 8.290 nan 0.000 0.528 246 L N 0.977 122.187 121.223 -0.022 0.000 2.490 246 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 246 L C 1.516 178.424 176.870 0.064 0.000 1.201 246 L CA -0.421 54.422 54.840 0.006 0.000 0.869 246 L CB 0.427 42.475 42.059 -0.019 0.000 1.123 246 L HN 0.700 nan 8.230 nan 0.000 0.484 247 T N -1.127 113.472 114.554 0.075 0.000 2.816 247 T HA 0.042 4.392 4.350 -0.000 0.000 0.282 247 T C 0.883 175.683 174.700 0.167 0.000 0.993 247 T CA -0.301 61.868 62.100 0.116 0.000 0.994 247 T CB 0.664 69.593 68.868 0.100 0.000 1.025 247 T HN 0.504 nan 8.240 nan 0.000 0.529 248 Y N 1.253 121.600 120.300 0.077 0.000 2.181 248 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 248 Y C 2.757 178.759 175.900 0.170 0.000 1.146 248 Y CA 1.470 59.639 58.100 0.114 0.000 1.164 248 Y CB -0.230 38.298 38.460 0.113 0.000 0.982 248 Y HN 0.631 nan 8.280 nan 0.000 0.515 249 R N 0.082 120.668 120.500 0.143 0.000 2.066 249 R HA -0.135 4.204 4.340 -0.000 0.000 0.232 249 R C 2.240 178.555 176.300 0.026 0.000 1.131 249 R CA 1.720 57.853 56.100 0.055 0.000 0.955 249 R CB -0.287 30.064 30.300 0.085 0.000 0.851 249 R HN 0.455 nan 8.270 nan 0.000 0.432 250 E N 0.093 120.319 120.200 0.043 0.000 2.085 250 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 250 E C 2.037 178.662 176.600 0.042 0.000 0.994 250 E CA 1.614 58.038 56.400 0.040 0.000 0.801 250 E CB -0.014 29.715 29.700 0.049 0.000 0.743 250 E HN 0.209 nan 8.360 nan 0.000 0.453 251 S N -0.104 115.612 115.700 0.028 0.000 2.382 251 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 251 S C 1.752 176.213 174.600 -0.232 0.000 1.027 251 S CA 0.739 58.902 58.200 -0.061 0.000 0.991 251 S CB -0.265 62.879 63.200 -0.095 0.000 0.823 251 S HN 0.345 nan 8.310 nan 0.000 0.469 252 H N 0.471 119.405 119.070 -0.227 0.000 2.357 252 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 252 H C 2.242 177.486 175.328 -0.140 0.000 1.082 252 H CA 1.321 57.231 56.048 -0.230 0.000 1.342 252 H CB -0.516 29.064 29.762 -0.303 0.000 1.389 252 H HN 0.239 nan 8.280 nan 0.000 0.511 253 L N 1.054 122.284 121.223 0.012 0.000 2.012 253 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 253 L C 2.603 179.456 176.870 -0.028 0.000 1.073 253 L CA 1.915 56.752 54.840 -0.004 0.000 0.748 253 L CB -0.874 41.184 42.059 -0.001 0.000 0.891 253 L HN 0.170 nan 8.230 nan 0.000 0.431 254 A N -0.661 122.137 122.820 -0.036 0.000 1.873 254 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 254 A C 2.211 179.733 177.584 -0.104 0.000 1.193 254 A CA 2.417 54.426 52.037 -0.047 0.000 0.629 254 A CB -0.595 18.402 19.000 -0.004 0.000 0.826 254 A HN 0.510 nan 8.150 nan 0.000 0.447 255 M N -0.536 118.968 119.600 -0.159 0.000 2.175 255 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 255 M C 1.860 178.098 176.300 -0.104 0.000 1.063 255 M CA 1.438 56.639 55.300 -0.166 0.000 1.119 255 M CB -1.533 30.947 32.600 -0.200 0.000 1.377 255 M HN 0.544 nan 8.290 nan 0.000 0.415 256 E N -0.166 119.998 120.200 -0.060 0.000 2.106 256 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 256 E C 2.053 178.634 176.600 -0.031 0.000 0.984 256 E CA 0.999 57.380 56.400 -0.032 0.000 0.806 256 E CB -0.096 29.599 29.700 -0.009 0.000 0.750 256 E HN 0.472 nan 8.360 nan 0.000 0.458 257 M N 0.205 119.784 119.600 -0.035 0.000 2.288 257 M HA -0.072 4.408 4.480 -0.000 0.000 0.266 257 M C 2.093 178.377 176.300 -0.028 0.000 1.072 257 M CA 0.964 56.249 55.300 -0.025 0.000 1.132 257 M CB 0.050 32.636 32.600 -0.023 0.000 1.386 257 M HN 0.123 nan 8.290 nan 0.000 0.432 258 L N -0.403 120.791 121.223 -0.048 0.000 2.093 258 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 258 L C 2.817 179.659 176.870 -0.047 0.000 1.085 258 L CA 1.005 55.815 54.840 -0.050 0.000 0.755 258 L CB -0.812 41.196 42.059 -0.085 0.000 0.904 258 L HN 0.277 nan 8.230 nan 0.000 0.435 259 A N -0.127 122.656 122.820 -0.062 0.000 1.877 259 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 259 A C 2.254 179.834 177.584 -0.008 0.000 1.186 259 A CA 1.821 53.830 52.037 -0.047 0.000 0.620 259 A CB -0.533 18.438 19.000 -0.048 0.000 0.822 259 A HN 0.448 nan 8.150 nan 0.000 0.443 260 E N -0.174 120.022 120.200 -0.007 0.000 2.085 260 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 260 E C 2.042 178.648 176.600 0.010 0.000 0.994 260 E CA 1.085 57.487 56.400 0.004 0.000 0.801 260 E CB -0.237 29.463 29.700 0.001 0.000 0.743 260 E HN 0.543 nan 8.360 nan 0.000 0.453 261 A N 0.250 123.074 122.820 0.007 0.000 2.067 261 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 261 A C 0.934 178.533 177.584 0.026 0.000 1.158 261 A CA 1.074 53.121 52.037 0.016 0.000 0.661 261 A CB -0.193 18.816 19.000 0.014 0.000 0.801 261 A HN 0.450 nan 8.150 nan 0.000 0.452 262 Q N -1.824 117.992 119.800 0.027 0.000 2.475 262 Q HA -0.219 4.121 4.340 -0.000 0.000 0.280 262 Q C 0.656 176.691 176.000 0.059 0.000 1.234 262 Q CA 0.902 56.734 55.803 0.048 0.000 0.873 262 Q CB -1.921 26.849 28.738 0.054 0.000 1.256 262 Q HN 0.994 nan 8.270 nan 0.000 0.475 263 I N -4.452 116.146 120.570 0.047 0.000 3.941 263 I HA 0.142 4.312 4.170 -0.000 0.000 0.321 263 I C 0.572 176.724 176.117 0.059 0.000 1.284 263 I CA -0.435 60.895 61.300 0.050 0.000 1.226 263 I CB 0.349 38.369 38.000 0.034 0.000 1.045 263 I HN -0.025 nan 8.210 nan 0.000 0.420 264 I N 3.866 124.479 120.570 0.071 0.000 2.452 264 I HA 0.045 4.215 4.170 -0.000 0.000 0.287 264 I C 1.323 177.582 176.117 0.237 0.000 1.079 264 I CA 0.420 61.785 61.300 0.108 0.000 1.387 264 I CB 0.790 38.833 38.000 0.072 0.000 1.404 264 I HN 0.320 nan 8.210 nan 0.000 0.522 265 T N 0.696 115.312 114.554 0.103 0.000 3.001 265 T HA 0.192 4.541 4.350 -0.000 0.000 0.251 265 T C 0.524 174.953 174.700 -0.451 0.000 1.040 265 T CA -0.053 62.068 62.100 0.035 0.000 0.985 265 T CB 0.166 69.044 68.868 0.017 0.000 1.011 265 T HN 0.628 nan 8.240 nan 0.000 0.509 266 S N -0.196 115.205 115.700 -0.498 0.000 2.567 266 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 266 S C -1.395 173.143 174.600 -0.102 0.000 1.152 266 S CA -0.594 57.149 58.200 -0.762 0.000 0.835 266 S CB 1.564 64.639 63.200 -0.208 0.000 1.115 266 S HN 1.020 nan 8.310 nan 0.000 0.459 267 A N 0.982 123.866 122.820 0.107 0.000 2.612 267 A HA 0.877 5.197 4.320 -0.000 0.000 0.293 267 A C -1.452 176.253 177.584 0.201 0.000 1.075 267 A CA -0.685 51.414 52.037 0.104 0.000 0.680 267 A CB 1.589 20.780 19.000 0.317 0.000 1.279 267 A HN 1.251 nan 8.150 nan 0.000 0.411 268 E N 0.461 120.647 120.200 -0.023 0.000 2.308 268 E HA 0.666 5.016 4.350 -0.000 0.000 0.275 268 E C -2.026 174.467 176.600 -0.177 0.000 0.890 268 E CA -0.575 55.861 56.400 0.060 0.000 0.754 268 E CB 1.691 31.436 29.700 0.075 0.000 1.207 268 E HN 0.311 nan 8.360 nan 0.000 0.426 269 F N 2.122 122.015 119.950 -0.095 0.000 2.402 269 F HA 0.394 4.921 4.527 -0.000 0.000 0.355 269 F C 0.146 175.858 175.800 -0.147 0.000 1.123 269 F CA -0.586 57.331 58.000 -0.138 0.000 1.021 269 F CB 1.905 40.848 39.000 -0.096 0.000 1.160 269 F HN 0.478 nan 8.300 nan 0.000 0.451 270 V N -0.463 119.355 119.914 -0.159 0.000 3.164 270 V HA 0.663 4.783 4.120 -0.000 0.000 0.313 270 V C 0.044 176.059 176.094 -0.133 0.000 1.188 270 V CA -1.028 61.166 62.300 -0.177 0.000 1.058 270 V CB 1.911 33.501 31.823 -0.389 0.000 1.110 270 V HN 0.689 nan 8.190 nan 0.000 0.453 271 E N -1.400 118.753 120.200 -0.078 0.000 3.286 271 E HA -0.158 4.192 4.350 -0.000 0.000 0.292 271 E C 0.029 176.638 176.600 0.014 0.000 0.928 271 E CA 0.953 57.346 56.400 -0.012 0.000 0.982 271 E CB -1.808 27.888 29.700 -0.007 0.000 1.500 271 E HN 0.737 nan 8.360 nan 0.000 0.441 272 V N 2.028 121.948 119.914 0.011 0.000 2.470 272 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 272 V C 0.696 176.802 176.094 0.020 0.000 1.040 272 V CA -0.009 62.303 62.300 0.021 0.000 1.008 272 V CB 1.100 32.934 31.823 0.019 0.000 0.990 272 V HN 0.152 nan 8.190 nan 0.000 0.477 273 N N 7.086 125.802 118.700 0.026 0.000 2.573 273 N HA 0.397 5.137 4.740 -0.000 0.000 0.262 273 N C -2.059 173.466 175.510 0.025 0.000 1.029 273 N CA -2.157 50.907 53.050 0.025 0.000 0.882 273 N CB 2.472 40.977 38.487 0.031 0.000 1.204 273 N HN 0.142 nan 8.380 nan 0.000 0.519 274 P HA -0.009 nan 4.420 nan 0.000 0.218 274 P C 1.265 178.582 177.300 0.028 0.000 1.148 274 P CA 0.962 64.079 63.100 0.028 0.000 0.822 274 P CB 0.436 32.156 31.700 0.033 0.000 0.784 275 I N -1.690 118.895 120.570 0.025 0.000 2.830 275 I HA -0.117 4.053 4.170 -0.000 0.000 0.263 275 I C 1.528 177.658 176.117 0.023 0.000 1.230 275 I CA 1.080 62.394 61.300 0.023 0.000 1.480 275 I CB -0.233 37.779 38.000 0.020 0.000 1.095 275 I HN -0.067 nan 8.210 nan 0.000 0.455 276 L N -0.779 120.459 121.223 0.025 0.000 2.808 276 L HA 0.230 4.570 4.340 -0.000 0.000 0.246 276 L C 0.320 177.206 176.870 0.026 0.000 1.153 276 L CA -0.205 54.651 54.840 0.026 0.000 0.956 276 L CB -0.044 42.034 42.059 0.031 0.000 1.270 276 L HN 0.059 nan 8.230 nan 0.000 0.528 277 D N 0.918 121.333 120.400 0.025 0.000 2.506 277 D HA 0.218 4.858 4.640 -0.000 0.000 0.272 277 D C -0.297 176.015 176.300 0.019 0.000 1.214 277 D CA -0.175 53.840 54.000 0.024 0.000 1.067 277 D CB 1.003 41.819 40.800 0.026 0.000 1.117 277 D HN 0.020 nan 8.370 nan 0.000 0.578 278 E N 0.745 120.955 120.200 0.016 0.000 2.255 278 E HA 0.324 4.674 4.350 -0.000 0.000 0.245 278 E C -0.611 175.995 176.600 0.010 0.000 0.909 278 E CA -0.390 56.017 56.400 0.011 0.000 0.747 278 E CB 1.003 30.706 29.700 0.006 0.000 1.215 278 E HN 0.333 nan 8.360 nan 0.000 0.424 279 R N 2.428 122.936 120.500 0.013 0.000 3.333 279 R HA -0.265 4.075 4.340 -0.000 0.000 0.256 279 R C 0.045 176.356 176.300 0.019 0.000 1.010 279 R CA 0.443 56.551 56.100 0.013 0.000 0.680 279 R CB -1.703 28.600 30.300 0.005 0.000 1.102 279 R HN 0.732 nan 8.270 nan 0.000 0.440 280 N N -0.468 118.248 118.700 0.027 0.000 2.753 280 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 280 N C 1.036 176.562 175.510 0.026 0.000 1.097 280 N CA 1.885 54.955 53.050 0.033 0.000 0.786 280 N CB -0.373 38.142 38.487 0.047 0.000 1.137 280 N HN 0.687 nan 8.380 nan 0.000 0.566 281 K N -0.837 119.573 120.400 0.018 0.000 2.074 281 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 281 K C 1.384 178.000 176.600 0.027 0.000 1.048 281 K CA 2.033 58.327 56.287 0.011 0.000 0.926 281 K CB -0.257 32.243 32.500 0.000 0.000 0.713 281 K HN 0.388 nan 8.250 nan 0.000 0.444 282 T N 0.521 115.095 114.554 0.033 0.000 2.777 282 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 282 T C 1.916 176.644 174.700 0.046 0.000 1.040 282 T CA 1.225 63.353 62.100 0.046 0.000 1.141 282 T CB -0.319 68.576 68.868 0.044 0.000 0.868 282 T HN 0.426 nan 8.240 nan 0.000 0.444 283 A N 1.497 124.336 122.820 0.031 0.000 1.972 283 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 283 A C 2.583 180.175 177.584 0.013 0.000 1.169 283 A CA 1.841 53.888 52.037 0.016 0.000 0.635 283 A CB -0.780 18.226 19.000 0.010 0.000 0.810 283 A HN 0.445 nan 8.150 nan 0.000 0.446 284 S N -0.371 115.346 115.700 0.029 0.000 2.368 284 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 284 S C 1.869 176.511 174.600 0.070 0.000 1.029 284 S CA 1.351 59.573 58.200 0.037 0.000 0.988 284 S CB -0.467 62.754 63.200 0.035 0.000 0.838 284 S HN 0.357 nan 8.310 nan 0.000 0.462 285 V N 2.254 122.228 119.914 0.099 0.000 2.343 285 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 285 V C 2.671 178.813 176.094 0.080 0.000 1.051 285 V CA 1.676 64.086 62.300 0.183 0.000 1.036 285 V CB -1.308 30.637 31.823 0.203 0.000 0.654 285 V HN 0.537 nan 8.190 nan 0.000 0.451 286 A N -0.087 122.753 122.820 0.033 0.000 1.883 286 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 286 A C 2.409 179.844 177.584 -0.248 0.000 1.186 286 A CA 2.210 54.218 52.037 -0.050 0.000 0.624 286 A CB -0.777 18.218 19.000 -0.008 0.000 0.822 286 A HN 0.331 nan 8.150 nan 0.000 0.444 287 V N -0.113 119.709 119.914 -0.154 0.000 2.343 287 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 287 V C 3.060 179.090 176.094 -0.106 0.000 1.051 287 V CA 1.984 64.187 62.300 -0.162 0.000 1.036 287 V CB -1.289 30.484 31.823 -0.082 0.000 0.654 287 V HN 0.636 nan 8.190 nan 0.000 0.451 288 A N -0.172 122.646 122.820 -0.003 0.000 1.877 288 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 288 A C 2.219 179.809 177.584 0.011 0.000 1.186 288 A CA 1.878 53.981 52.037 0.110 0.000 0.620 288 A CB -0.578 18.612 19.000 0.317 0.000 0.822 288 A HN 0.497 nan 8.150 nan 0.000 0.443 289 L N -1.255 119.852 121.223 -0.192 0.000 2.042 289 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 289 L C 2.884 179.624 176.870 -0.217 0.000 1.076 289 L CA 1.627 56.281 54.840 -0.310 0.000 0.749 289 L CB -0.534 41.418 42.059 -0.177 0.000 0.893 289 L HN 0.441 nan 8.230 nan 0.000 0.432 290 M N -0.616 118.772 119.600 -0.353 0.000 2.159 290 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 290 M C 2.331 178.614 176.300 -0.029 0.000 1.063 290 M CA 1.811 56.924 55.300 -0.312 0.000 1.110 290 M CB -0.858 31.476 32.600 -0.442 0.000 1.374 290 M HN 0.365 nan 8.290 nan 0.000 0.411 291 G N -0.422 108.359 108.800 -0.032 0.000 2.446 291 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 291 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 291 G C 1.606 176.534 174.900 0.046 0.000 1.168 291 G CA 1.248 46.368 45.100 0.035 0.000 0.771 291 G HN 0.420 nan 8.290 nan 0.000 0.551 292 S N 0.212 115.926 115.700 0.023 0.000 2.368 292 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 292 S C 2.192 176.753 174.600 -0.065 0.000 1.030 292 S CA 1.174 59.384 58.200 0.017 0.000 0.999 292 S CB -0.318 62.919 63.200 0.062 0.000 0.844 292 S HN 0.269 nan 8.310 nan 0.000 0.459 293 L N 0.848 121.971 121.223 -0.167 0.000 2.042 293 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 293 L C 1.172 177.768 176.870 -0.457 0.000 1.076 293 L CA 1.802 56.434 54.840 -0.348 0.000 0.749 293 L CB -0.657 41.100 42.059 -0.502 0.000 0.893 293 L HN 0.237 nan 8.230 nan 0.000 0.432 294 F N 0.292 120.166 119.950 -0.127 0.000 2.695 294 F HA 0.363 4.890 4.527 -0.000 0.000 0.301 294 F C 1.784 177.626 175.800 0.070 0.000 1.182 294 F CA 0.501 58.430 58.000 -0.119 0.000 1.412 294 F CB -0.420 38.348 39.000 -0.387 0.000 1.056 294 F HN 0.252 nan 8.300 nan 0.000 0.522 295 G N -0.202 108.667 108.800 0.115 0.000 2.179 295 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 295 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 295 G C 0.219 175.167 174.900 0.081 0.000 0.990 295 G CA -0.273 44.893 45.100 0.110 0.000 0.646 295 G HN 0.363 nan 8.290 nan 0.000 0.517 296 E N 1.244 121.492 120.200 0.079 0.000 2.480 296 E HA 0.402 4.752 4.350 -0.000 0.000 0.258 296 E C 0.371 176.987 176.600 0.027 0.000 0.984 296 E CA 0.517 56.946 56.400 0.048 0.000 0.930 296 E CB 0.239 29.966 29.700 0.046 0.000 0.936 296 E HN 0.424 nan 8.360 nan 0.000 0.466 297 K N 3.766 124.175 120.400 0.015 0.000 2.395 297 K HA 0.291 4.611 4.320 -0.000 0.000 0.247 297 K C 0.688 177.284 176.600 -0.007 0.000 0.973 297 K CA -0.741 55.548 56.287 0.004 0.000 0.828 297 K CB 1.304 33.808 32.500 0.007 0.000 1.272 297 K HN 0.448 nan 8.250 nan 0.000 0.439 298 L N 0.488 121.701 121.223 -0.016 0.000 2.179 298 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 298 L C 1.071 177.934 176.870 -0.012 0.000 1.096 298 L CA 0.901 55.728 54.840 -0.021 0.000 0.779 298 L CB -0.036 42.005 42.059 -0.030 0.000 0.922 298 L HN 0.540 nan 8.230 nan 0.000 0.443 299 M N 0.000 119.596 119.600 -0.007 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 299 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411