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 3i4k_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLTIQKVESR ILDVPLIRPH GFATTTSTEQ HILLVSVHLE NGVIGYGEGV DATA SEQUENCE VPGGPWWGGE SVETXKALVD GYLAPVLIGR AVSELAGIXA DLERVVARAR DATA SEQUENCE YAKAAVDVAX HDAWARSLNV PVRDLLGGTV RDKVDVTWAL GVLPLDVAVA DATA SEQUENCE EIEERIEEFG NRSFKLKXGA GDPAEDTRRV AELAREVGDR VSLRIDINAR DATA SEQUENCE WDRRTALHYL PILAEAGVEL FEQPTPADDL ETLREITRRT NVSVXADESV DATA SEQUENCE WTPAEALAVV KAQAADVIAL KTTKHGGLLE SKKIAAIAEA GGLACHGATS DATA SEQUENCE LEGPIGTAAS LQFAASTKAI SYGTELFGPQ LLKDTYIVQE FEYKDGQVAI DATA SEQUENCE PQGPGLGVDV DXDKVNFYTR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.805 40.800 0.008 0.000 0.688 6 L N 1.820 123.036 121.223 -0.013 0.000 2.629 6 L HA 0.479 4.819 4.340 0.000 0.000 0.230 6 L C -0.073 176.758 176.870 -0.064 0.000 1.151 6 L CA 0.683 55.507 54.840 -0.026 0.000 0.924 6 L CB -0.374 41.670 42.059 -0.026 0.000 1.137 6 L HN 0.025 nan 8.230 nan 0.000 0.457 7 T N 0.322 114.847 114.554 -0.049 0.000 2.903 7 T HA 0.148 4.498 4.350 0.000 0.000 0.314 7 T C 0.174 174.845 174.700 -0.048 0.000 1.078 7 T CA 0.119 62.185 62.100 -0.055 0.000 1.114 7 T CB 0.686 69.532 68.868 -0.036 0.000 0.987 7 T HN -0.109 nan 8.240 nan 0.000 0.548 8 I N 3.412 123.949 120.570 -0.054 0.000 2.297 8 I HA 0.171 4.341 4.170 0.000 0.000 0.291 8 I C 1.344 177.454 176.117 -0.011 0.000 1.033 8 I CA 0.121 61.399 61.300 -0.036 0.000 1.253 8 I CB 1.376 39.344 38.000 -0.053 0.000 1.396 8 I HN 0.531 nan 8.210 nan 0.000 0.476 9 Q N 4.592 124.400 119.800 0.014 0.000 2.204 9 Q HA 0.140 4.480 4.340 0.000 0.000 0.198 9 Q C 0.608 176.626 176.000 0.028 0.000 0.946 9 Q CA 0.857 56.669 55.803 0.016 0.000 0.859 9 Q CB 0.330 29.078 28.738 0.017 0.000 0.946 9 Q HN 0.595 nan 8.270 nan 0.000 0.474 10 K N -0.150 120.296 120.400 0.076 0.000 2.551 10 K HA 0.428 4.748 4.320 0.000 0.000 0.269 10 K C -1.662 175.057 176.600 0.198 0.000 0.949 10 K CA -0.567 55.782 56.287 0.103 0.000 0.849 10 K CB 2.376 34.902 32.500 0.045 0.000 1.411 10 K HN -0.091 nan 8.250 nan 0.000 0.432 11 V N -0.516 119.490 119.914 0.152 0.000 2.569 11 V HA 0.595 4.715 4.120 0.000 0.000 0.301 11 V C -1.004 175.171 176.094 0.136 0.000 1.044 11 V CA -0.749 61.623 62.300 0.121 0.000 0.874 11 V CB 1.411 33.260 31.823 0.043 0.000 1.002 11 V HN 0.839 nan 8.190 nan 0.000 0.424 12 E N 2.787 123.092 120.200 0.175 0.000 2.263 12 E HA 0.792 5.142 4.350 0.000 0.000 0.264 12 E C -0.697 175.979 176.600 0.125 0.000 0.923 12 E CA -0.809 55.686 56.400 0.158 0.000 0.802 12 E CB 2.364 32.201 29.700 0.229 0.000 1.228 12 E HN 0.953 nan 8.360 nan 0.000 0.417 13 S N 1.773 117.534 115.700 0.101 0.000 2.594 13 S HA 0.582 5.053 4.470 0.000 0.000 0.296 13 S C -0.596 174.051 174.600 0.078 0.000 1.124 13 S CA -1.043 57.210 58.200 0.089 0.000 1.011 13 S CB 1.283 64.525 63.200 0.070 0.000 1.016 13 S HN 0.422 nan 8.310 nan 0.000 0.485 14 R N 2.190 122.737 120.500 0.079 0.000 2.534 14 R HA 0.531 4.871 4.340 0.000 0.000 0.301 14 R C -0.813 175.504 176.300 0.029 0.000 0.961 14 R CA -0.655 55.477 56.100 0.053 0.000 0.871 14 R CB 1.751 32.086 30.300 0.059 0.000 1.170 14 R HN 0.655 nan 8.270 nan 0.000 0.446 15 I N 4.922 125.502 120.570 0.017 0.000 2.352 15 I HA 0.202 4.372 4.170 0.000 0.000 0.290 15 I C -0.201 175.912 176.117 -0.005 0.000 1.036 15 I CA -0.229 61.076 61.300 0.008 0.000 1.336 15 I CB 0.627 38.630 38.000 0.004 0.000 1.407 15 I HN 0.334 nan 8.210 nan 0.000 0.497 16 L N 6.180 127.389 121.223 -0.023 0.000 2.341 16 L HA 0.474 4.814 4.340 0.000 0.000 0.278 16 L C -0.867 175.994 176.870 -0.016 0.000 1.005 16 L CA -0.745 54.061 54.840 -0.057 0.000 0.818 16 L CB 1.744 43.677 42.059 -0.211 0.000 1.259 16 L HN 0.481 nan 8.230 nan 0.000 0.418 17 D N 3.359 123.775 120.400 0.027 0.000 2.460 17 D HA 0.254 4.895 4.640 0.000 0.000 0.232 17 D C -0.739 175.550 176.300 -0.018 0.000 1.079 17 D CA -0.009 54.031 54.000 0.067 0.000 0.864 17 D CB 2.886 43.768 40.800 0.137 0.000 1.048 17 D HN 0.100 nan 8.370 nan 0.000 0.523 18 V N 3.644 123.456 119.914 -0.170 0.000 2.398 18 V HA 0.432 4.552 4.120 0.000 0.000 0.286 18 V C -2.613 173.382 176.094 -0.166 0.000 1.026 18 V CA -2.276 59.816 62.300 -0.347 0.000 0.868 18 V CB 2.183 33.717 31.823 -0.482 0.000 0.982 18 V HN 0.198 nan 8.190 nan 0.000 0.443 19 P HA 0.288 nan 4.420 nan 0.000 0.275 19 P C -0.987 176.301 177.300 -0.019 0.000 1.228 19 P CA -0.270 62.825 63.100 -0.008 0.000 0.786 19 P CB 0.649 32.390 31.700 0.068 0.000 0.927 20 L N 2.687 123.906 121.223 -0.007 0.000 2.416 20 L HA 0.281 4.621 4.340 0.000 0.000 0.262 20 L C 1.753 178.640 176.870 0.029 0.000 1.093 20 L CA 0.003 54.842 54.840 -0.002 0.000 0.801 20 L CB -0.067 41.986 42.059 -0.010 0.000 1.191 20 L HN 0.392 nan 8.230 nan 0.000 0.459 21 I N -0.045 120.549 120.570 0.040 0.000 2.252 21 I HA -0.117 4.053 4.170 0.000 0.000 0.245 21 I C 0.776 176.927 176.117 0.057 0.000 1.102 21 I CA 1.134 62.467 61.300 0.056 0.000 1.385 21 I CB -0.164 37.876 38.000 0.067 0.000 1.064 21 I HN 0.539 nan 8.210 nan 0.000 0.414 22 R N -0.104 120.433 120.500 0.063 0.000 2.888 22 R HA 0.437 4.777 4.340 0.000 0.000 0.266 22 R C -2.589 173.751 176.300 0.066 0.000 1.020 22 R CA -1.878 54.261 56.100 0.065 0.000 0.963 22 R CB 0.838 31.188 30.300 0.082 0.000 1.197 22 R HN -0.216 nan 8.270 nan 0.000 0.481 23 P HA 0.042 nan 4.420 nan 0.000 0.271 23 P C -1.126 176.205 177.300 0.051 0.000 1.226 23 P CA 0.040 63.166 63.100 0.043 0.000 0.765 23 P CB 0.414 32.123 31.700 0.015 0.000 0.835 24 H N 1.946 120.958 119.070 -0.096 0.000 2.661 24 H HA 0.522 5.078 4.556 0.000 0.000 0.290 24 H C 0.390 175.505 175.328 -0.355 0.000 1.082 24 H CA -0.173 55.738 56.048 -0.229 0.000 1.234 24 H CB 0.124 29.758 29.762 -0.214 0.000 1.387 24 H HN 0.445 nan 8.280 nan 0.000 0.476 25 G N 4.234 112.718 108.800 -0.527 0.000 2.338 25 G HA2 0.407 4.367 3.960 0.000 0.000 0.298 25 G HA3 0.407 4.367 3.960 0.000 0.000 0.298 25 G C -0.866 173.643 174.900 -0.652 0.000 1.140 25 G CA -0.327 44.508 45.100 -0.443 0.000 0.860 25 G HN 0.405 nan 8.290 nan 0.000 0.470 26 F N 0.908 120.674 119.950 -0.307 0.000 2.544 26 F HA 0.551 5.078 4.527 0.000 0.000 0.378 26 F C 1.805 177.404 175.800 -0.335 0.000 1.112 26 F CA -0.188 57.598 58.000 -0.358 0.000 1.115 26 F CB 1.053 39.661 39.000 -0.653 0.000 1.436 26 F HN 0.499 nan 8.300 nan 0.000 0.496 27 A N -0.184 122.585 122.820 -0.085 0.000 1.908 27 A HA -0.146 4.174 4.320 0.000 0.000 0.218 27 A C 1.719 179.230 177.584 -0.121 0.000 1.181 27 A CA 2.640 54.623 52.037 -0.090 0.000 0.627 27 A CB -1.336 17.645 19.000 -0.032 0.000 0.818 27 A HN 0.801 nan 8.150 nan 0.000 0.445 28 T N -4.878 109.533 114.554 -0.238 0.000 3.058 28 T HA 0.350 4.700 4.350 0.000 0.000 0.278 28 T C 0.376 174.936 174.700 -0.235 0.000 0.974 28 T CA 0.797 62.786 62.100 -0.186 0.000 0.893 28 T CB -0.219 68.582 68.868 -0.112 0.000 1.138 28 T HN 0.724 nan 8.240 nan 0.000 0.529 29 T N -1.223 113.123 114.554 -0.346 0.000 2.778 29 T HA 0.703 5.053 4.350 0.000 0.000 0.293 29 T C -1.222 173.424 174.700 -0.090 0.000 1.144 29 T CA -0.651 61.298 62.100 -0.252 0.000 1.010 29 T CB 1.961 70.567 68.868 -0.436 0.000 1.325 29 T HN -0.014 nan 8.240 nan 0.000 0.515 30 T N 1.376 115.929 114.554 -0.002 0.000 3.071 30 T HA 0.617 4.967 4.350 0.000 0.000 0.311 30 T C -0.822 173.944 174.700 0.110 0.000 1.042 30 T CA -0.611 61.512 62.100 0.039 0.000 1.028 30 T CB 1.651 70.511 68.868 -0.014 0.000 1.068 30 T HN 0.714 nan 8.240 nan 0.000 0.451 31 S N 1.411 117.220 115.700 0.181 0.000 2.565 31 S HA 0.555 5.025 4.470 0.000 0.000 0.290 31 S C 1.197 175.860 174.600 0.105 0.000 1.150 31 S CA -0.727 57.581 58.200 0.180 0.000 1.058 31 S CB 1.356 64.727 63.200 0.284 0.000 1.032 31 S HN 0.910 nan 8.310 nan 0.000 0.510 32 T N -1.697 112.899 114.554 0.070 0.000 3.004 32 T HA 0.308 4.658 4.350 0.000 0.000 0.266 32 T C -0.034 174.678 174.700 0.020 0.000 0.986 32 T CA -0.357 61.772 62.100 0.049 0.000 0.902 32 T CB -0.182 68.717 68.868 0.052 0.000 1.118 32 T HN 0.764 nan 8.240 nan 0.000 0.522 33 E N 0.328 120.515 120.200 -0.022 0.000 2.390 33 E HA 0.545 4.895 4.350 0.000 0.000 0.280 33 E C -1.588 174.836 176.600 -0.294 0.000 0.992 33 E CA -1.163 55.175 56.400 -0.102 0.000 0.790 33 E CB 1.188 30.858 29.700 -0.050 0.000 1.248 33 E HN 0.001 nan 8.360 nan 0.000 0.447 34 Q N 1.373 121.000 119.800 -0.288 0.000 2.235 34 Q HA 0.297 4.637 4.340 0.000 0.000 0.256 34 Q C -1.350 174.399 176.000 -0.418 0.000 0.951 34 Q CA -0.458 55.127 55.803 -0.362 0.000 0.890 34 Q CB 1.034 29.668 28.738 -0.174 0.000 1.279 34 Q HN 0.570 nan 8.270 nan 0.000 0.444 35 H N 4.229 123.284 119.070 -0.024 0.000 2.504 35 H HA 0.474 5.030 4.556 0.000 0.000 0.322 35 H C -0.592 174.705 175.328 -0.053 0.000 1.055 35 H CA -0.400 55.625 56.048 -0.038 0.000 1.231 35 H CB 0.528 30.275 29.762 -0.025 0.000 1.417 35 H HN 0.564 nan 8.280 nan 0.000 0.472 36 I N 3.735 124.327 120.570 0.037 0.000 2.466 36 I HA 0.075 4.245 4.170 0.000 0.000 0.289 36 I C -0.404 175.721 176.117 0.013 0.000 1.026 36 I CA -0.940 60.364 61.300 0.007 0.000 1.078 36 I CB 2.582 40.573 38.000 -0.015 0.000 1.249 36 I HN 0.218 nan 8.210 nan 0.000 0.429 37 L N 7.558 128.797 121.223 0.027 0.000 2.302 37 L HA 0.375 4.715 4.340 0.000 0.000 0.285 37 L C -0.669 176.238 176.870 0.062 0.000 1.090 37 L CA -0.320 54.542 54.840 0.038 0.000 0.866 37 L CB 0.611 42.694 42.059 0.040 0.000 1.244 37 L HN 0.493 nan 8.230 nan 0.000 0.435 38 L N 6.220 127.483 121.223 0.067 0.000 2.385 38 L HA 0.369 4.709 4.340 0.000 0.000 0.281 38 L C -0.586 176.377 176.870 0.154 0.000 1.106 38 L CA 0.380 55.294 54.840 0.123 0.000 0.856 38 L CB 0.722 42.843 42.059 0.104 0.000 1.186 38 L HN 0.362 nan 8.230 nan 0.000 0.453 39 V N 4.368 124.380 119.914 0.163 0.000 2.472 39 V HA 0.684 4.804 4.120 0.000 0.000 0.290 39 V C 0.068 176.247 176.094 0.142 0.000 1.037 39 V CA -0.346 62.033 62.300 0.133 0.000 0.908 39 V CB 1.696 33.572 31.823 0.087 0.000 0.985 39 V HN 0.906 nan 8.190 nan 0.000 0.454 40 S N 3.221 118.948 115.700 0.045 0.000 2.521 40 S HA 0.791 5.261 4.470 0.000 0.000 0.295 40 S C -1.076 173.303 174.600 -0.369 0.000 1.098 40 S CA -0.747 57.313 58.200 -0.233 0.000 0.999 40 S CB 1.868 64.897 63.200 -0.285 0.000 1.034 40 S HN 0.379 nan 8.310 nan 0.000 0.483 41 V N 4.319 123.954 119.914 -0.465 0.000 2.357 41 V HA 0.405 4.525 4.120 0.000 0.000 0.284 41 V C -0.587 175.234 176.094 -0.456 0.000 1.018 41 V CA -0.562 61.540 62.300 -0.331 0.000 0.841 41 V CB 0.914 32.634 31.823 -0.173 0.000 0.991 41 V HN 0.912 nan 8.190 nan 0.000 0.437 42 H N 5.853 124.873 119.070 -0.083 0.000 2.556 42 H HA 0.485 5.042 4.556 0.000 0.000 0.310 42 H C -0.470 174.828 175.328 -0.051 0.000 1.057 42 H CA -0.311 55.696 56.048 -0.068 0.000 1.264 42 H CB 1.566 31.302 29.762 -0.043 0.000 1.404 42 H HN 0.432 nan 8.280 nan 0.000 0.462 43 L N 2.019 123.264 121.223 0.036 0.000 2.343 43 L HA 0.088 4.428 4.340 0.000 0.000 0.275 43 L C 1.833 178.719 176.870 0.027 0.000 1.056 43 L CA -0.540 54.309 54.840 0.013 0.000 0.804 43 L CB 1.423 43.478 42.059 -0.007 0.000 1.203 43 L HN 0.556 nan 8.230 nan 0.000 0.440 44 E N 2.543 122.750 120.200 0.012 0.000 2.136 44 E HA -0.286 4.064 4.350 0.000 0.000 0.202 44 E C 1.250 177.860 176.600 0.016 0.000 1.019 44 E CA 2.319 58.726 56.400 0.011 0.000 0.819 44 E CB -0.197 29.503 29.700 0.001 0.000 0.739 44 E HN 0.744 nan 8.360 nan 0.000 0.458 45 N N -1.476 117.235 118.700 0.019 0.000 2.485 45 N HA 0.022 4.762 4.740 0.000 0.000 0.199 45 N C 1.193 176.720 175.510 0.029 0.000 1.236 45 N CA 0.445 53.509 53.050 0.023 0.000 0.852 45 N CB 0.143 38.647 38.487 0.027 0.000 1.018 45 N HN 0.295 nan 8.380 nan 0.000 0.457 46 G N 0.155 108.976 108.800 0.034 0.000 2.284 46 G HA2 -0.343 3.617 3.960 0.000 0.000 0.261 46 G HA3 -0.343 3.617 3.960 0.000 0.000 0.261 46 G C 0.117 175.048 174.900 0.052 0.000 0.997 46 G CA 0.352 45.479 45.100 0.045 0.000 0.621 46 G HN 0.435 nan 8.290 nan 0.000 0.534 47 V N 1.658 121.594 119.914 0.036 0.000 2.843 47 V HA 0.567 4.687 4.120 0.000 0.000 0.305 47 V C 0.499 176.581 176.094 -0.020 0.000 1.065 47 V CA 0.012 62.324 62.300 0.021 0.000 1.116 47 V CB 0.913 32.749 31.823 0.022 0.000 0.968 47 V HN 0.333 nan 8.190 nan 0.000 0.487 48 I N 6.292 126.817 120.570 -0.076 0.000 2.447 48 I HA 0.526 4.696 4.170 0.000 0.000 0.287 48 I C 0.537 176.383 176.117 -0.451 0.000 1.023 48 I CA -0.417 60.708 61.300 -0.292 0.000 1.083 48 I CB 1.653 39.495 38.000 -0.263 0.000 1.245 48 I HN 0.740 nan 8.210 nan 0.000 0.434 49 G N 5.165 113.673 108.800 -0.486 0.000 2.371 49 G HA2 0.620 4.580 3.960 0.000 0.000 0.326 49 G HA3 0.620 4.580 3.960 0.000 0.000 0.326 49 G C -1.519 173.063 174.900 -0.529 0.000 1.127 49 G CA -0.197 44.690 45.100 -0.354 0.000 0.885 49 G HN 0.376 nan 8.290 nan 0.000 0.477 50 Y N -0.062 120.246 120.300 0.013 0.000 2.429 50 Y HA 0.696 5.246 4.550 0.000 0.000 0.342 50 Y C 0.719 176.647 175.900 0.047 0.000 1.004 50 Y CA -0.510 57.606 58.100 0.028 0.000 1.075 50 Y CB 2.807 41.299 38.460 0.053 0.000 1.214 50 Y HN 0.795 nan 8.280 nan 0.000 0.455 51 G N 1.239 110.170 108.800 0.218 0.000 2.660 51 G HA2 0.602 4.563 3.960 0.000 0.000 0.294 51 G HA3 0.602 4.563 3.960 0.000 0.000 0.294 51 G C -1.718 173.263 174.900 0.134 0.000 1.369 51 G CA -0.932 44.252 45.100 0.141 0.000 0.912 51 G HN 0.505 nan 8.290 nan 0.000 0.479 52 E N -0.245 120.010 120.200 0.092 0.000 2.171 52 E HA 0.506 4.856 4.350 0.000 0.000 0.271 52 E C -0.173 176.455 176.600 0.048 0.000 0.916 52 E CA -0.810 55.636 56.400 0.076 0.000 0.774 52 E CB 2.159 31.898 29.700 0.064 0.000 1.128 52 E HN 0.528 nan 8.360 nan 0.000 0.403 53 G N 1.999 110.828 108.800 0.048 0.000 2.607 53 G HA2 0.429 4.389 3.960 0.000 0.000 0.332 53 G HA3 0.429 4.389 3.960 0.000 0.000 0.332 53 G C -1.007 173.895 174.900 0.004 0.000 1.046 53 G CA -0.231 44.893 45.100 0.041 0.000 1.099 53 G HN 0.289 nan 8.290 nan 0.000 0.451 54 V N 3.801 123.701 119.914 -0.024 0.000 2.851 54 V HA 0.756 4.876 4.120 0.000 0.000 0.307 54 V C -0.578 175.363 176.094 -0.256 0.000 1.129 54 V CA -0.554 61.684 62.300 -0.104 0.000 0.932 54 V CB 2.244 34.019 31.823 -0.080 0.000 1.024 54 V HN 0.920 nan 8.190 nan 0.000 0.426 55 V N 3.413 123.098 119.914 -0.382 0.000 3.046 55 V HA 0.782 4.902 4.120 0.000 0.000 0.316 55 V C -2.754 173.064 176.094 -0.460 0.000 1.104 55 V CA -2.813 59.083 62.300 -0.673 0.000 1.006 55 V CB 1.828 33.152 31.823 -0.832 0.000 1.058 55 V HN 0.721 nan 8.190 nan 0.000 0.440 56 P HA 0.294 nan 4.420 nan 0.000 0.259 56 P C 0.955 178.201 177.300 -0.089 0.000 1.635 56 P CA 1.562 64.490 63.100 -0.286 0.000 1.199 56 P CB 0.088 31.572 31.700 -0.361 0.000 1.850 57 G N 1.744 110.572 108.800 0.046 0.000 3.206 57 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 57 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 57 G C 0.396 175.470 174.900 0.290 0.000 1.350 57 G CA -0.175 45.058 45.100 0.221 0.000 0.836 57 G HN 0.840 nan 8.290 nan 0.000 0.548 58 G N -1.097 107.835 108.800 0.221 0.000 2.554 58 G HA2 0.698 4.658 3.960 0.000 0.000 0.306 58 G HA3 0.698 4.658 3.960 0.000 0.000 0.306 58 G C -2.411 172.441 174.900 -0.080 0.000 1.320 58 G CA 0.525 45.728 45.100 0.172 0.000 0.800 58 G HN 0.405 nan 8.290 nan 0.000 0.481 59 P HA 0.004 nan 4.420 nan 0.000 0.242 59 P C 1.433 178.700 177.300 -0.056 0.000 1.197 59 P CA 0.565 63.628 63.100 -0.062 0.000 0.765 59 P CB -0.080 31.623 31.700 0.005 0.000 0.936 60 W N -1.680 119.625 121.300 0.009 0.000 2.425 60 W HA -0.079 4.581 4.660 -0.000 0.000 0.277 60 W C 1.669 178.193 176.519 0.009 0.000 1.231 60 W CA -0.171 57.172 57.345 -0.003 0.000 1.248 60 W CB -1.788 27.652 29.460 -0.034 0.000 1.117 60 W HN -0.034 nan 8.180 nan 0.000 0.568 61 W N 1.986 122.390 121.300 -1.494 0.000 2.378 61 W HA 0.067 4.727 4.660 0.000 0.000 0.313 61 W C 2.296 178.528 176.519 -0.479 0.000 1.197 61 W CA 3.487 60.008 57.345 -1.373 0.000 1.304 61 W CB -0.406 28.144 29.460 -1.517 0.000 1.148 61 W HN -0.062 nan 8.180 nan 0.000 0.494 62 G N -2.680 106.186 108.800 0.109 0.000 4.162 62 G HA2 0.364 4.324 3.960 0.000 0.000 0.252 62 G HA3 0.364 4.324 3.960 0.000 0.000 0.252 62 G C 0.709 175.789 174.900 0.301 0.000 1.064 62 G CA -0.032 45.312 45.100 0.407 0.000 0.850 62 G HN 0.787 nan 8.290 nan 0.000 0.454 63 G N -0.115 108.749 108.800 0.108 0.000 2.195 63 G HA2 -0.209 3.752 3.960 0.000 0.000 0.224 63 G HA3 -0.209 3.752 3.960 0.000 0.000 0.224 63 G C 0.000 174.939 174.900 0.064 0.000 0.990 63 G CA 0.205 45.354 45.100 0.082 0.000 0.639 63 G HN 0.511 nan 8.290 nan 0.000 0.514 64 E N 0.561 120.786 120.200 0.042 0.000 2.202 64 E HA 0.651 5.001 4.350 0.000 0.000 0.272 64 E C 0.015 176.553 176.600 -0.102 0.000 0.951 64 E CA 0.053 56.451 56.400 -0.003 0.000 0.813 64 E CB 1.806 31.532 29.700 0.042 0.000 1.151 64 E HN 0.521 nan 8.360 nan 0.000 0.398 65 S N 0.162 115.825 115.700 -0.061 0.000 2.618 65 S HA 0.177 4.647 4.470 0.000 0.000 0.277 65 S C 0.623 175.198 174.600 -0.043 0.000 1.138 65 S CA -0.694 57.464 58.200 -0.070 0.000 0.844 65 S CB 1.320 64.495 63.200 -0.042 0.000 1.127 65 S HN 0.344 nan 8.310 nan 0.000 0.474 66 V N 1.314 121.206 119.914 -0.036 0.000 2.317 66 V HA -0.231 3.889 4.120 0.000 0.000 0.251 66 V C 2.082 178.171 176.094 -0.009 0.000 1.065 66 V CA 2.985 65.277 62.300 -0.013 0.000 1.049 66 V CB -1.163 30.661 31.823 0.003 0.000 0.651 66 V HN 0.946 nan 8.190 nan 0.000 0.450 67 E N 0.245 120.431 120.200 -0.023 0.000 2.047 67 E HA -0.051 4.299 4.350 0.000 0.000 0.191 67 E C 1.530 178.137 176.600 0.012 0.000 0.987 67 E CA 1.178 57.572 56.400 -0.010 0.000 0.799 67 E CB -0.650 29.038 29.700 -0.020 0.000 0.752 67 E HN 0.649 nan 8.360 nan 0.000 0.449 71 A N 1.765 124.633 122.820 0.079 0.000 1.933 71 A HA -0.016 4.304 4.320 0.000 0.000 0.218 71 A C 1.894 179.599 177.584 0.202 0.000 1.175 71 A CA 1.345 53.451 52.037 0.114 0.000 0.628 71 A CB -0.475 18.593 19.000 0.112 0.000 0.814 71 A HN 0.283 nan 8.150 nan 0.000 0.444 72 L N -0.928 120.406 121.223 0.186 0.000 2.095 72 L HA -0.098 4.242 4.340 0.000 0.000 0.204 72 L C 2.539 179.538 176.870 0.216 0.000 1.080 72 L CA 0.770 55.760 54.840 0.249 0.000 0.759 72 L CB -0.499 41.629 42.059 0.114 0.000 0.914 72 L HN 0.232 nan 8.230 nan 0.000 0.439 73 V N -0.043 119.950 119.914 0.131 0.000 2.261 73 V HA -0.298 3.822 4.120 0.000 0.000 0.246 73 V C 2.150 178.291 176.094 0.079 0.000 1.047 73 V CA 1.992 64.350 62.300 0.098 0.000 1.015 73 V CB -0.485 31.383 31.823 0.076 0.000 0.642 73 V HN 0.419 nan 8.190 nan 0.000 0.446 74 D N 0.700 121.139 120.400 0.064 0.000 2.078 74 D HA -0.113 4.527 4.640 0.000 0.000 0.193 74 D C 2.132 178.417 176.300 -0.025 0.000 0.990 74 D CA 1.881 55.896 54.000 0.025 0.000 0.827 74 D CB -0.675 40.138 40.800 0.020 0.000 0.975 74 D HN 0.477 nan 8.370 nan 0.000 0.451 75 G N -1.885 106.881 108.800 -0.057 0.000 2.623 75 G HA2 -0.103 3.857 3.960 0.000 0.000 0.214 75 G HA3 -0.103 3.857 3.960 0.000 0.000 0.214 75 G C 0.796 175.353 174.900 -0.571 0.000 1.138 75 G CA 0.417 45.324 45.100 -0.322 0.000 0.794 75 G HN 0.284 nan 8.290 nan 0.000 0.535 76 Y N -1.219 119.090 120.300 0.014 0.000 2.820 76 Y HA 0.359 4.909 4.550 0.000 0.000 0.261 76 Y C 2.365 178.272 175.900 0.012 0.000 1.123 76 Y CA -0.439 57.668 58.100 0.013 0.000 1.217 76 Y CB 0.050 38.519 38.460 0.014 0.000 1.432 76 Y HN -0.044 nan 8.280 nan 0.000 0.461 77 L N -0.152 121.178 121.223 0.179 0.000 2.034 77 L HA -0.033 4.307 4.340 0.000 0.000 0.203 77 L C 2.683 179.588 176.870 0.058 0.000 1.074 77 L CA 1.217 56.119 54.840 0.103 0.000 0.748 77 L CB -0.945 41.169 42.059 0.091 0.000 0.905 77 L HN 0.225 nan 8.230 nan 0.000 0.439 78 A N 1.182 124.030 122.820 0.048 0.000 1.884 78 A HA -0.181 4.139 4.320 0.000 0.000 0.219 78 A C 0.043 177.634 177.584 0.012 0.000 1.197 78 A CA 2.349 54.402 52.037 0.026 0.000 0.637 78 A CB -2.192 16.824 19.000 0.027 0.000 0.827 78 A HN 0.356 nan 8.150 nan 0.000 0.450 79 P HA -0.096 nan 4.420 nan 0.000 0.224 79 P C 1.281 178.579 177.300 -0.002 0.000 1.142 79 P CA 1.410 64.505 63.100 -0.008 0.000 0.778 79 P CB -0.194 31.491 31.700 -0.026 0.000 0.764 80 V N -0.907 119.011 119.914 0.007 0.000 2.649 80 V HA -0.142 3.979 4.120 0.000 0.000 0.248 80 V C 2.523 178.610 176.094 -0.012 0.000 1.054 80 V CA 1.187 63.489 62.300 0.003 0.000 1.073 80 V CB -0.941 30.891 31.823 0.014 0.000 0.699 80 V HN -0.012 nan 8.190 nan 0.000 0.463 81 L N -0.431 120.783 121.223 -0.014 0.000 2.072 81 L HA 0.066 4.406 4.340 0.000 0.000 0.205 81 L C 1.148 177.998 176.870 -0.034 0.000 1.079 81 L CA 1.062 55.884 54.840 -0.031 0.000 0.752 81 L CB -0.687 41.354 42.059 -0.031 0.000 0.906 81 L HN 0.150 nan 8.230 nan 0.000 0.436 82 I N 0.854 121.412 120.570 -0.021 0.000 2.906 82 I HA 0.013 4.183 4.170 0.000 0.000 0.301 82 I C 1.467 177.569 176.117 -0.024 0.000 1.221 82 I CA 1.072 62.361 61.300 -0.018 0.000 1.435 82 I CB -0.504 37.489 38.000 -0.011 0.000 1.345 82 I HN 0.518 nan 8.210 nan 0.000 0.558 83 G N 4.879 113.663 108.800 -0.027 0.000 2.157 83 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 83 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 83 G C 0.199 175.075 174.900 -0.040 0.000 0.979 83 G CA -0.358 44.724 45.100 -0.029 0.000 0.650 83 G HN 0.631 nan 8.290 nan 0.000 0.529 84 R N -0.148 120.319 120.500 -0.055 0.000 2.803 84 R HA 0.750 5.090 4.340 0.000 0.000 0.276 84 R C 0.323 176.559 176.300 -0.106 0.000 0.978 84 R CA -0.268 55.787 56.100 -0.075 0.000 0.939 84 R CB 1.634 31.887 30.300 -0.078 0.000 1.179 84 R HN 0.518 nan 8.270 nan 0.000 0.472 85 A N 1.238 123.980 122.820 -0.130 0.000 2.425 85 A HA 0.093 4.413 4.320 0.000 0.000 0.249 85 A C 1.080 178.487 177.584 -0.295 0.000 1.084 85 A CA -0.394 51.533 52.037 -0.183 0.000 0.781 85 A CB 0.843 19.740 19.000 -0.171 0.000 1.019 85 A HN 0.624 nan 8.150 nan 0.000 0.490 86 V N 2.775 122.469 119.914 -0.366 0.000 2.913 86 V HA -0.132 3.988 4.120 0.000 0.000 0.260 86 V C 2.177 177.648 176.094 -1.037 0.000 1.098 86 V CA 2.535 64.525 62.300 -0.517 0.000 1.121 86 V CB -0.558 31.027 31.823 -0.398 0.000 0.714 86 V HN 1.126 nan 8.190 nan 0.000 0.487 87 S N -1.336 113.698 115.700 -1.110 0.000 2.660 87 S HA 0.052 4.522 4.470 0.000 0.000 0.223 87 S C 1.191 175.327 174.600 -0.772 0.000 0.963 87 S CA 0.633 57.947 58.200 -1.478 0.000 0.932 87 S CB -0.265 62.615 63.200 -0.533 0.000 0.775 87 S HN 0.786 nan 8.310 nan 0.000 0.531 88 E N 0.503 120.381 120.200 -0.536 0.000 2.465 88 E HA 0.188 4.538 4.350 0.000 0.000 0.195 88 E C 1.209 177.656 176.600 -0.255 0.000 1.028 88 E CA -0.341 55.889 56.400 -0.285 0.000 0.899 88 E CB 0.098 29.683 29.700 -0.192 0.000 1.032 88 E HN 0.255 nan 8.360 nan 0.000 0.468 89 L N 1.937 122.930 121.223 -0.383 0.000 2.054 89 L HA -0.363 3.977 4.340 0.000 0.000 0.240 89 L C 2.202 179.014 176.870 -0.096 0.000 1.107 89 L CA 2.740 57.431 54.840 -0.247 0.000 0.833 89 L CB -1.335 40.565 42.059 -0.266 0.000 0.929 89 L HN 0.202 nan 8.230 nan 0.000 0.447 90 A N -0.986 121.814 122.820 -0.033 0.000 1.917 90 A HA -0.170 4.150 4.320 0.000 0.000 0.219 90 A C 2.338 179.920 177.584 -0.004 0.000 1.182 90 A CA 2.222 54.269 52.037 0.016 0.000 0.633 90 A CB -1.519 17.511 19.000 0.049 0.000 0.819 90 A HN 0.678 nan 8.150 nan 0.000 0.448 91 G N -0.560 108.223 108.800 -0.028 0.000 2.408 91 G HA2 0.062 4.022 3.960 0.000 0.000 0.217 91 G HA3 0.062 4.022 3.960 0.000 0.000 0.217 91 G C 0.927 175.810 174.900 -0.029 0.000 1.150 91 G CA 0.672 45.756 45.100 -0.026 0.000 0.776 91 G HN 0.491 nan 8.290 nan 0.000 0.542 95 D N 0.953 121.355 120.400 0.004 0.000 2.269 95 D HA 0.009 4.649 4.640 0.000 0.000 0.208 95 D C 1.858 178.166 176.300 0.014 0.000 0.963 95 D CA 0.804 54.807 54.000 0.006 0.000 0.864 95 D CB -0.027 40.773 40.800 -0.001 0.000 0.936 95 D HN 0.537 nan 8.370 nan 0.000 0.505 96 L N 1.020 122.253 121.223 0.017 0.000 2.083 96 L HA -0.151 4.189 4.340 0.000 0.000 0.209 96 L C 2.251 179.136 176.870 0.025 0.000 1.083 96 L CA 0.938 55.794 54.840 0.027 0.000 0.752 96 L CB -0.392 41.685 42.059 0.030 0.000 0.899 96 L HN -0.071 nan 8.230 nan 0.000 0.433 97 E N 0.588 120.799 120.200 0.018 0.000 2.209 97 E HA -0.206 4.144 4.350 0.000 0.000 0.196 97 E C 2.198 178.803 176.600 0.009 0.000 0.993 97 E CA 1.071 57.478 56.400 0.012 0.000 0.819 97 E CB -0.232 29.474 29.700 0.010 0.000 0.745 97 E HN 0.519 nan 8.360 nan 0.000 0.477 98 R N 0.403 120.911 120.500 0.013 0.000 2.189 98 R HA -0.055 4.285 4.340 0.000 0.000 0.218 98 R C 2.362 178.674 176.300 0.020 0.000 1.074 98 R CA 1.202 57.310 56.100 0.014 0.000 0.991 98 R CB -0.046 30.263 30.300 0.014 0.000 0.883 98 R HN 0.197 nan 8.270 nan 0.000 0.457 99 V N -3.780 116.152 119.914 0.030 0.000 3.379 99 V HA 0.236 4.356 4.120 0.000 0.000 0.249 99 V C 0.537 176.637 176.094 0.010 0.000 1.184 99 V CA -0.002 62.328 62.300 0.052 0.000 1.106 99 V CB 0.927 32.811 31.823 0.102 0.000 0.826 99 V HN -0.146 nan 8.190 nan 0.000 0.465 100 V N 1.552 121.462 119.914 -0.007 0.000 2.567 100 V HA 0.845 4.965 4.120 0.000 0.000 0.298 100 V C 0.163 176.239 176.094 -0.029 0.000 1.047 100 V CA -0.295 61.974 62.300 -0.052 0.000 0.880 100 V CB 1.032 32.827 31.823 -0.047 0.000 1.009 100 V HN 0.578 nan 8.190 nan 0.000 0.429 101 A N 4.951 127.746 122.820 -0.042 0.000 2.322 101 A HA 0.863 5.183 4.320 0.000 0.000 0.269 101 A C 0.845 178.415 177.584 -0.023 0.000 1.094 101 A CA -0.001 52.019 52.037 -0.028 0.000 0.807 101 A CB 0.386 19.364 19.000 -0.036 0.000 1.047 101 A HN 0.991 nan 8.150 nan 0.000 0.487 102 R N 0.160 120.653 120.500 -0.011 0.000 3.835 102 R HA -0.261 4.079 4.340 0.000 0.000 0.455 102 R C 0.944 177.275 176.300 0.052 0.000 0.241 102 R CA 1.240 57.343 56.100 0.004 0.000 1.439 102 R CB -1.819 28.458 30.300 -0.038 0.000 0.987 102 R HN 2.531 nan 8.270 nan 0.000 0.570 103 A N 0.981 123.854 122.820 0.089 0.000 2.640 103 A HA -0.273 4.047 4.320 0.000 0.000 0.300 103 A C 1.277 178.960 177.584 0.165 0.000 1.499 103 A CA 1.695 53.819 52.037 0.144 0.000 0.759 103 A CB -0.779 18.265 19.000 0.073 0.000 1.048 103 A HN 0.461 nan 8.150 nan 0.000 0.450 104 R N -1.135 119.492 120.500 0.212 0.000 2.091 104 R HA -0.183 4.157 4.340 0.000 0.000 0.238 104 R C 1.533 177.842 176.300 0.014 0.000 1.136 104 R CA 2.275 58.438 56.100 0.106 0.000 0.959 104 R CB -0.718 29.657 30.300 0.125 0.000 0.856 104 R HN 0.800 nan 8.270 nan 0.000 0.437 105 Y N 0.922 121.252 120.300 0.049 0.000 2.165 105 Y HA -0.229 4.322 4.550 0.000 0.000 0.286 105 Y C 2.572 178.455 175.900 -0.028 0.000 1.155 105 Y CA 1.595 59.655 58.100 -0.066 0.000 1.164 105 Y CB -0.596 37.791 38.460 -0.122 0.000 0.978 105 Y HN 0.136 nan 8.280 nan 0.000 0.513 106 A N 0.107 123.028 122.820 0.169 0.000 1.902 106 A HA -0.212 4.108 4.320 0.000 0.000 0.217 106 A C 2.151 179.781 177.584 0.077 0.000 1.181 106 A CA 1.874 53.975 52.037 0.107 0.000 0.623 106 A CB -0.519 18.541 19.000 0.100 0.000 0.818 106 A HN 0.426 nan 8.150 nan 0.000 0.443 107 K N -0.172 120.268 120.400 0.067 0.000 2.097 107 K HA -0.028 4.292 4.320 0.000 0.000 0.206 107 K C 2.238 178.859 176.600 0.035 0.000 1.049 107 K CA 1.010 57.326 56.287 0.049 0.000 0.933 107 K CB -0.341 32.186 32.500 0.045 0.000 0.717 107 K HN 0.436 nan 8.250 nan 0.000 0.442 108 A N 1.680 124.505 122.820 0.008 0.000 1.940 108 A HA -0.187 4.133 4.320 0.000 0.000 0.219 108 A C 2.379 179.974 177.584 0.018 0.000 1.176 108 A CA 1.965 53.992 52.037 -0.016 0.000 0.631 108 A CB -0.712 18.235 19.000 -0.090 0.000 0.814 108 A HN 0.349 nan 8.150 nan 0.000 0.446 109 A N -0.567 122.274 122.820 0.035 0.000 1.877 109 A HA -0.001 4.319 4.320 0.000 0.000 0.216 109 A C 2.224 179.843 177.584 0.059 0.000 1.186 109 A CA 1.789 53.857 52.037 0.052 0.000 0.620 109 A CB -0.971 18.066 19.000 0.061 0.000 0.822 109 A HN 0.432 nan 8.150 nan 0.000 0.443 110 V N 0.993 120.939 119.914 0.053 0.000 2.343 110 V HA -0.270 3.850 4.120 0.000 0.000 0.247 110 V C 2.461 178.591 176.094 0.060 0.000 1.051 110 V CA 2.315 64.643 62.300 0.046 0.000 1.036 110 V CB -0.779 31.068 31.823 0.040 0.000 0.654 110 V HN 0.735 nan 8.190 nan 0.000 0.451 111 D N 0.456 120.905 120.400 0.082 0.000 2.084 111 D HA -0.157 4.483 4.640 0.000 0.000 0.194 111 D C 2.116 178.563 176.300 0.246 0.000 0.990 111 D CA 1.890 55.982 54.000 0.154 0.000 0.826 111 D CB 0.016 40.899 40.800 0.138 0.000 0.971 111 D HN 0.291 nan 8.370 nan 0.000 0.453 112 V N 1.777 121.784 119.914 0.155 0.000 2.343 112 V HA -0.117 4.003 4.120 0.000 0.000 0.247 112 V C 1.826 178.013 176.094 0.155 0.000 1.051 112 V CA 1.193 63.582 62.300 0.148 0.000 1.036 112 V CB -0.978 30.889 31.823 0.073 0.000 0.654 112 V HN 0.373 nan 8.190 nan 0.000 0.451 116 D N 1.713 122.246 120.400 0.220 0.000 2.078 116 D HA -0.048 4.593 4.640 0.000 0.000 0.193 116 D C 2.165 178.528 176.300 0.105 0.000 0.990 116 D CA 1.928 56.010 54.000 0.137 0.000 0.827 116 D CB -0.083 40.779 40.800 0.103 0.000 0.975 116 D HN 0.368 nan 8.370 nan 0.000 0.451 117 A N -0.326 122.531 122.820 0.063 0.000 1.948 117 A HA -0.192 4.128 4.320 0.000 0.000 0.220 117 A C 2.174 179.849 177.584 0.152 0.000 1.177 117 A CA 1.663 53.724 52.037 0.040 0.000 0.636 117 A CB -1.270 17.711 19.000 -0.032 0.000 0.815 117 A HN 0.548 nan 8.150 nan 0.000 0.449 118 W N 0.228 121.507 121.300 -0.036 0.000 2.441 118 W HA 0.095 4.755 4.660 0.000 0.000 0.302 118 W C 2.583 179.097 176.519 -0.008 0.000 1.191 118 W CA 1.063 58.388 57.345 -0.034 0.000 1.327 118 W CB -0.705 28.715 29.460 -0.067 0.000 1.128 118 W HN 0.362 nan 8.180 nan 0.000 0.522 119 A N 0.518 123.414 122.820 0.128 0.000 1.933 119 A HA -0.173 4.147 4.320 0.000 0.000 0.218 119 A C 2.085 179.677 177.584 0.013 0.000 1.175 119 A CA 1.743 53.774 52.037 -0.010 0.000 0.628 119 A CB -0.629 18.387 19.000 0.026 0.000 0.814 119 A HN 0.345 nan 8.150 nan 0.000 0.444 120 R N -0.575 119.959 120.500 0.056 0.000 2.090 120 R HA -0.022 4.318 4.340 0.000 0.000 0.228 120 R C 2.438 178.767 176.300 0.048 0.000 1.110 120 R CA 1.338 57.465 56.100 0.045 0.000 0.973 120 R CB -0.303 30.026 30.300 0.049 0.000 0.869 120 R HN 0.468 nan 8.270 nan 0.000 0.440 121 S N 1.022 116.771 115.700 0.082 0.000 2.399 121 S HA -0.030 4.440 4.470 0.000 0.000 0.231 121 S C 1.674 176.314 174.600 0.068 0.000 1.022 121 S CA 0.946 59.203 58.200 0.094 0.000 0.983 121 S CB 0.004 63.303 63.200 0.164 0.000 0.803 121 S HN 0.241 nan 8.310 nan 0.000 0.480 122 L N 0.888 122.129 121.223 0.029 0.000 2.592 122 L HA 0.253 4.593 4.340 0.000 0.000 0.227 122 L C 0.458 177.310 176.870 -0.031 0.000 1.127 122 L CA -0.089 54.736 54.840 -0.026 0.000 0.884 122 L CB -0.568 41.408 42.059 -0.138 0.000 1.065 122 L HN 0.253 nan 8.230 nan 0.000 0.457 123 N N 0.625 119.317 118.700 -0.013 0.000 2.746 123 N HA -0.157 4.583 4.740 0.000 0.000 0.250 123 N C -0.779 174.715 175.510 -0.027 0.000 1.055 123 N CA 0.821 53.864 53.050 -0.012 0.000 0.699 123 N CB -0.830 37.654 38.487 -0.006 0.000 0.919 123 N HN 0.269 nan 8.380 nan 0.000 0.548 124 V N -3.867 116.025 119.914 -0.037 0.000 3.159 124 V HA 0.889 5.009 4.120 0.000 0.000 0.308 124 V C -2.580 173.495 176.094 -0.032 0.000 1.190 124 V CA -2.078 60.195 62.300 -0.046 0.000 1.037 124 V CB 2.163 33.939 31.823 -0.079 0.000 1.060 124 V HN -0.070 nan 8.190 nan 0.000 0.437 125 P HA 0.310 nan 4.420 nan 0.000 0.272 125 P C 0.889 178.184 177.300 -0.009 0.000 1.240 125 P CA -0.083 63.010 63.100 -0.013 0.000 0.791 125 P CB 0.913 32.602 31.700 -0.018 0.000 0.978 126 V N 1.861 121.786 119.914 0.018 0.000 2.515 126 V HA -0.230 3.890 4.120 0.000 0.000 0.250 126 V C 2.351 178.456 176.094 0.019 0.000 1.058 126 V CA 1.949 64.275 62.300 0.044 0.000 1.064 126 V CB -1.167 30.696 31.823 0.068 0.000 0.675 126 V HN 0.621 nan 8.190 nan 0.000 0.461 127 R N 0.032 120.528 120.500 -0.006 0.000 2.193 127 R HA -0.139 4.201 4.340 0.000 0.000 0.229 127 R C 1.332 177.606 176.300 -0.044 0.000 1.110 127 R CA 1.737 57.819 56.100 -0.030 0.000 0.988 127 R CB -0.584 29.690 30.300 -0.042 0.000 0.871 127 R HN 0.351 nan 8.270 nan 0.000 0.458 128 D N 0.882 121.253 120.400 -0.049 0.000 2.378 128 D HA 0.020 4.660 4.640 0.000 0.000 0.227 128 D C 1.392 177.637 176.300 -0.091 0.000 1.012 128 D CA 0.668 54.626 54.000 -0.070 0.000 0.905 128 D CB 0.229 40.982 40.800 -0.078 0.000 0.895 128 D HN 0.323 nan 8.370 nan 0.000 0.532 129 L N -0.469 120.713 121.223 -0.069 0.000 2.640 129 L HA 0.205 4.545 4.340 0.000 0.000 0.230 129 L C 1.146 178.024 176.870 0.013 0.000 1.123 129 L CA 0.200 54.993 54.840 -0.078 0.000 0.900 129 L CB 0.468 42.498 42.059 -0.049 0.000 1.146 129 L HN -0.064 nan 8.230 nan 0.000 0.484 130 L N -0.664 120.558 121.223 -0.001 0.000 3.066 130 L HA 0.425 4.765 4.340 0.000 0.000 0.265 130 L C 1.077 177.919 176.870 -0.048 0.000 1.232 130 L CA 0.256 55.094 54.840 -0.003 0.000 1.031 130 L CB 0.576 42.624 42.059 -0.019 0.000 1.379 130 L HN 0.272 nan 8.230 nan 0.000 0.563 131 G N -0.861 107.910 108.800 -0.048 0.000 2.192 131 G HA2 0.010 3.970 3.960 0.000 0.000 0.193 131 G HA3 0.010 3.970 3.960 0.000 0.000 0.193 131 G C 0.588 175.450 174.900 -0.062 0.000 0.999 131 G CA -0.271 44.796 45.100 -0.056 0.000 0.659 131 G HN 0.831 nan 8.290 nan 0.000 0.503 132 G N -1.478 107.283 108.800 -0.065 0.000 2.587 132 G HA2 0.430 4.390 3.960 0.000 0.000 0.212 132 G HA3 0.430 4.390 3.960 0.000 0.000 0.212 132 G C 0.196 175.056 174.900 -0.067 0.000 1.327 132 G CA 0.802 45.866 45.100 -0.060 0.000 0.898 132 G HN 2.372 nan 8.290 nan 0.000 0.551 133 T N -2.418 112.102 114.554 -0.058 0.000 2.859 133 T HA 0.704 5.054 4.350 0.000 0.000 0.281 133 T C 0.817 175.482 174.700 -0.058 0.000 1.005 133 T CA 0.356 62.421 62.100 -0.060 0.000 1.025 133 T CB 1.896 70.736 68.868 -0.048 0.000 0.977 133 T HN 1.373 nan 8.240 nan 0.000 0.458 134 V N 2.218 122.093 119.914 -0.065 0.000 3.455 134 V HA 0.343 4.463 4.120 0.000 0.000 0.250 134 V C 0.858 176.924 176.094 -0.048 0.000 1.230 134 V CA 0.407 62.672 62.300 -0.058 0.000 1.105 134 V CB -0.426 31.354 31.823 -0.073 0.000 0.850 134 V HN 1.021 nan 8.190 nan 0.000 0.461 135 R N 0.523 120.993 120.500 -0.051 0.000 2.710 135 R HA 0.490 4.830 4.340 0.000 0.000 0.270 135 R C -1.301 174.975 176.300 -0.039 0.000 1.021 135 R CA -0.174 55.901 56.100 -0.041 0.000 0.889 135 R CB 1.274 31.550 30.300 -0.041 0.000 1.243 135 R HN 0.149 nan 8.270 nan 0.000 0.464 136 D N 0.070 120.451 120.400 -0.032 0.000 2.469 136 D HA 0.146 4.786 4.640 0.000 0.000 0.215 136 D C -0.551 175.732 176.300 -0.029 0.000 1.154 136 D CA -0.309 53.673 54.000 -0.029 0.000 0.832 136 D CB 0.392 41.177 40.800 -0.025 0.000 1.008 136 D HN 0.621 nan 8.370 nan 0.000 0.506 137 K N -0.328 120.053 120.400 -0.030 0.000 2.578 137 K HA 0.548 4.869 4.320 0.000 0.000 0.269 137 K C -1.348 175.233 176.600 -0.032 0.000 0.941 137 K CA -1.083 55.185 56.287 -0.032 0.000 0.847 137 K CB 2.027 34.512 32.500 -0.025 0.000 1.397 137 K HN -0.023 nan 8.250 nan 0.000 0.422 138 V N -1.843 118.050 119.914 -0.036 0.000 3.001 138 V HA 0.562 4.682 4.120 0.000 0.000 0.314 138 V C -0.879 175.201 176.094 -0.024 0.000 1.099 138 V CA -0.907 61.372 62.300 -0.035 0.000 0.989 138 V CB 1.841 33.635 31.823 -0.048 0.000 1.040 138 V HN 0.834 nan 8.190 nan 0.000 0.434 139 D N 1.086 121.468 120.400 -0.029 0.000 2.313 139 D HA 0.568 5.208 4.640 0.000 0.000 0.247 139 D C -0.634 175.658 176.300 -0.013 0.000 1.094 139 D CA 0.114 54.102 54.000 -0.021 0.000 0.925 139 D CB 2.046 42.820 40.800 -0.042 0.000 1.188 139 D HN 0.520 nan 8.370 nan 0.000 0.430 140 V N 1.706 121.634 119.914 0.023 0.000 2.483 140 V HA 0.224 4.344 4.120 0.000 0.000 0.297 140 V C 0.185 176.303 176.094 0.040 0.000 1.027 140 V CA -0.699 61.646 62.300 0.074 0.000 0.855 140 V CB 2.000 33.940 31.823 0.195 0.000 0.995 140 V HN 0.469 nan 8.190 nan 0.000 0.424 141 T N 5.025 119.621 114.554 0.070 0.000 2.806 141 T HA 0.244 4.594 4.350 0.000 0.000 0.290 141 T C -0.506 174.221 174.700 0.046 0.000 0.966 141 T CA -0.126 61.978 62.100 0.007 0.000 1.060 141 T CB 0.803 69.725 68.868 0.091 0.000 0.927 141 T HN 0.696 nan 8.240 nan 0.000 0.485 142 W N 3.457 124.540 121.300 -0.362 0.000 2.361 142 W HA 0.595 5.255 4.660 0.000 0.000 0.309 142 W C -0.631 175.724 176.519 -0.274 0.000 1.122 142 W CA -1.174 55.895 57.345 -0.461 0.000 1.208 142 W CB 0.580 29.830 29.460 -0.350 0.000 1.246 142 W HN 0.666 nan 8.180 nan 0.000 0.490 143 A N 6.543 128.644 122.820 -1.198 0.000 2.292 143 A HA 0.651 4.971 4.320 0.000 0.000 0.319 143 A C -1.437 175.698 177.584 -0.747 0.000 1.206 143 A CA -0.636 51.035 52.037 -0.609 0.000 0.835 143 A CB 1.042 19.974 19.000 -0.115 0.000 1.164 143 A HN 0.600 nan 8.150 nan 0.000 0.505 144 L N 2.381 123.425 121.223 -0.297 0.000 2.307 144 L HA 0.576 4.916 4.340 0.000 0.000 0.284 144 L C 1.176 177.881 176.870 -0.276 0.000 1.023 144 L CA 0.219 54.947 54.840 -0.188 0.000 0.810 144 L CB 1.544 43.578 42.059 -0.042 0.000 1.231 144 L HN 0.851 nan 8.230 nan 0.000 0.423 145 G N 1.246 109.753 108.800 -0.488 0.000 2.631 145 G HA2 0.288 4.248 3.960 0.000 0.000 0.271 145 G HA3 0.288 4.248 3.960 0.000 0.000 0.271 145 G C -0.356 174.295 174.900 -0.415 0.000 1.302 145 G CA -0.534 44.064 45.100 -0.837 0.000 1.002 145 G HN 0.487 nan 8.290 nan 0.000 0.519 146 V N 0.183 119.871 119.914 -0.377 0.000 2.493 146 V HA 0.451 4.572 4.120 0.000 0.000 0.292 146 V C -0.175 175.819 176.094 -0.167 0.000 1.016 146 V CA 0.380 62.549 62.300 -0.218 0.000 1.097 146 V CB -0.580 31.133 31.823 -0.182 0.000 0.947 146 V HN 0.435 nan 8.190 nan 0.000 0.479 147 L N 6.859 128.013 121.223 -0.115 0.000 2.393 147 L HA 0.605 4.945 4.340 0.000 0.000 0.260 147 L C -2.433 174.404 176.870 -0.055 0.000 1.002 147 L CA -1.985 52.808 54.840 -0.078 0.000 0.818 147 L CB 2.460 44.482 42.059 -0.062 0.000 1.369 147 L HN 0.409 nan 8.230 nan 0.000 0.412 148 P HA 0.063 nan 4.420 nan 0.000 0.269 148 P C 0.487 177.770 177.300 -0.029 0.000 1.215 148 P CA -0.477 62.604 63.100 -0.031 0.000 0.780 148 P CB 0.652 32.337 31.700 -0.025 0.000 0.898 149 L N 2.646 123.855 121.223 -0.023 0.000 2.010 149 L HA -0.284 4.056 4.340 0.000 0.000 0.219 149 L C 1.221 178.076 176.870 -0.025 0.000 1.077 149 L CA 2.279 57.106 54.840 -0.021 0.000 0.773 149 L CB -1.275 40.777 42.059 -0.013 0.000 0.892 149 L HN 0.309 nan 8.230 nan 0.000 0.436 150 D N -1.038 119.349 120.400 -0.022 0.000 2.117 150 D HA -0.158 4.482 4.640 0.000 0.000 0.197 150 D C 2.254 178.538 176.300 -0.027 0.000 0.987 150 D CA 1.627 55.613 54.000 -0.023 0.000 0.829 150 D CB -0.321 40.469 40.800 -0.017 0.000 0.961 150 D HN 0.286 nan 8.370 nan 0.000 0.460 151 V N 1.044 120.944 119.914 -0.024 0.000 2.343 151 V HA -0.237 3.883 4.120 0.000 0.000 0.247 151 V C 2.411 178.488 176.094 -0.027 0.000 1.051 151 V CA 1.785 64.073 62.300 -0.021 0.000 1.036 151 V CB -0.907 30.906 31.823 -0.017 0.000 0.654 151 V HN 0.232 nan 8.190 nan 0.000 0.451 152 A N 0.102 122.901 122.820 -0.035 0.000 1.858 152 A HA -0.168 4.152 4.320 0.000 0.000 0.216 152 A C 2.394 179.931 177.584 -0.079 0.000 1.190 152 A CA 2.172 54.181 52.037 -0.047 0.000 0.617 152 A CB -0.846 18.125 19.000 -0.048 0.000 0.827 152 A HN 0.325 nan 8.150 nan 0.000 0.443 153 V N 0.007 119.877 119.914 -0.074 0.000 2.392 153 V HA -0.281 3.839 4.120 0.000 0.000 0.249 153 V C 3.013 179.049 176.094 -0.097 0.000 1.059 153 V CA 2.024 64.269 62.300 -0.092 0.000 1.051 153 V CB -1.336 30.451 31.823 -0.061 0.000 0.658 153 V HN 0.636 nan 8.190 nan 0.000 0.455 154 A N -0.417 122.362 122.820 -0.068 0.000 1.873 154 A HA -0.257 4.063 4.320 0.000 0.000 0.215 154 A C 2.304 179.846 177.584 -0.070 0.000 1.186 154 A CA 1.868 53.870 52.037 -0.058 0.000 0.616 154 A CB -0.499 18.480 19.000 -0.036 0.000 0.823 154 A HN 0.601 nan 8.150 nan 0.000 0.442 155 E N -0.290 119.873 120.200 -0.062 0.000 2.150 155 E HA -0.140 4.210 4.350 0.000 0.000 0.193 155 E C 1.828 178.347 176.600 -0.135 0.000 0.985 155 E CA 0.992 57.362 56.400 -0.050 0.000 0.814 155 E CB -0.182 29.538 29.700 0.033 0.000 0.752 155 E HN 0.687 nan 8.360 nan 0.000 0.466 156 I N 1.129 121.546 120.570 -0.254 0.000 2.202 156 I HA -0.233 3.937 4.170 0.000 0.000 0.242 156 I C 2.321 178.243 176.117 -0.324 0.000 1.091 156 I CA 0.876 61.834 61.300 -0.569 0.000 1.368 156 I CB -0.296 37.271 38.000 -0.721 0.000 1.058 156 I HN 0.104 nan 8.210 nan 0.000 0.410 157 E N 0.760 120.846 120.200 -0.190 0.000 2.070 157 E HA -0.312 4.038 4.350 0.000 0.000 0.197 157 E C 1.920 178.480 176.600 -0.067 0.000 1.004 157 E CA 1.571 57.911 56.400 -0.099 0.000 0.805 157 E CB -0.412 29.243 29.700 -0.074 0.000 0.744 157 E HN 0.572 nan 8.360 nan 0.000 0.451 158 E N 0.613 120.769 120.200 -0.074 0.000 2.031 158 E HA -0.199 4.151 4.350 0.000 0.000 0.193 158 E C 2.162 178.737 176.600 -0.041 0.000 0.994 158 E CA 0.916 57.281 56.400 -0.058 0.000 0.800 158 E CB 0.155 29.822 29.700 -0.055 0.000 0.752 158 E HN -0.021 nan 8.360 nan 0.000 0.447 159 R N 0.457 120.928 120.500 -0.048 0.000 2.083 159 R HA -0.138 4.202 4.340 0.000 0.000 0.237 159 R C 2.486 178.870 176.300 0.141 0.000 1.137 159 R CA 1.246 57.357 56.100 0.019 0.000 0.951 159 R CB -0.922 29.360 30.300 -0.028 0.000 0.851 159 R HN 0.411 nan 8.270 nan 0.000 0.434 160 I N 0.891 121.564 120.570 0.172 0.000 2.127 160 I HA -0.260 3.910 4.170 0.000 0.000 0.241 160 I C 2.473 178.626 176.117 0.059 0.000 1.075 160 I CA 1.362 62.765 61.300 0.171 0.000 1.334 160 I CB -0.295 37.785 38.000 0.134 0.000 1.040 160 I HN 0.143 nan 8.210 nan 0.000 0.405 161 E N 0.322 120.525 120.200 0.005 0.000 2.150 161 E HA -0.229 4.121 4.350 0.000 0.000 0.193 161 E C 1.938 178.476 176.600 -0.105 0.000 0.985 161 E CA 1.123 57.498 56.400 -0.041 0.000 0.814 161 E CB 0.064 29.735 29.700 -0.048 0.000 0.752 161 E HN 0.529 nan 8.360 nan 0.000 0.466 162 E N -1.660 118.444 120.200 -0.159 0.000 2.307 162 E HA -0.013 4.337 4.350 0.000 0.000 0.195 162 E C 0.809 176.998 176.600 -0.685 0.000 0.975 162 E CA 0.173 56.327 56.400 -0.410 0.000 0.878 162 E CB 0.315 29.722 29.700 -0.488 0.000 0.845 162 E HN 0.093 nan 8.360 nan 0.000 0.488 163 F N -1.272 118.631 119.950 -0.078 0.000 2.831 163 F HA 0.354 4.881 4.527 0.000 0.000 0.334 163 F C 1.319 177.103 175.800 -0.028 0.000 1.071 163 F CA 0.423 58.385 58.000 -0.063 0.000 1.172 163 F CB 1.608 40.519 39.000 -0.149 0.000 1.054 163 F HN 0.114 nan 8.300 nan 0.000 0.572 164 G N 1.064 109.928 108.800 0.106 0.000 2.148 164 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 164 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 164 G C -0.139 174.793 174.900 0.054 0.000 0.981 164 G CA -0.008 45.136 45.100 0.074 0.000 0.670 164 G HN 0.396 nan 8.290 nan 0.000 0.528 165 N N 0.187 118.904 118.700 0.027 0.000 2.359 165 N HA 0.323 5.063 4.740 0.000 0.000 0.261 165 N C 1.458 176.858 175.510 -0.183 0.000 1.267 165 N CA 0.371 53.321 53.050 -0.168 0.000 0.864 165 N CB 0.345 38.554 38.487 -0.464 0.000 1.063 165 N HN 0.439 nan 8.380 nan 0.000 0.474 166 R N 0.322 120.725 120.500 -0.161 0.000 2.312 166 R HA 0.093 4.434 4.340 0.000 0.000 0.205 166 R C -0.095 176.144 176.300 -0.102 0.000 0.904 166 R CA 0.148 56.209 56.100 -0.065 0.000 1.052 166 R CB 0.066 30.351 30.300 -0.025 0.000 1.014 166 R HN 0.629 nan 8.270 nan 0.000 0.503 167 S N -0.101 115.413 115.700 -0.309 0.000 2.540 167 S HA 0.650 5.120 4.470 0.000 0.000 0.275 167 S C -0.930 173.362 174.600 -0.513 0.000 1.123 167 S CA -0.848 57.216 58.200 -0.228 0.000 0.907 167 S CB 1.462 64.584 63.200 -0.130 0.000 1.081 167 S HN 0.027 nan 8.310 nan 0.000 0.476 168 F N 1.136 121.127 119.950 0.069 0.000 2.556 168 F HA 0.610 5.137 4.527 -0.000 0.000 0.314 168 F C 0.067 175.891 175.800 0.040 0.000 1.106 168 F CA -0.668 57.377 58.000 0.075 0.000 0.911 168 F CB 2.392 41.447 39.000 0.091 0.000 1.190 168 F HN 0.711 nan 8.300 nan 0.000 0.448 169 K N 4.364 124.867 120.400 0.172 0.000 2.307 169 K HA 0.656 4.976 4.320 0.000 0.000 0.263 169 K C -1.714 174.922 176.600 0.060 0.000 0.973 169 K CA -0.451 55.895 56.287 0.098 0.000 0.846 169 K CB 0.931 33.477 32.500 0.077 0.000 1.100 169 K HN 0.732 nan 8.250 nan 0.000 0.438 170 L N 5.117 126.370 121.223 0.050 0.000 2.276 170 L HA 0.385 4.725 4.340 0.000 0.000 0.286 170 L C 0.173 177.022 176.870 -0.035 0.000 1.024 170 L CA -0.782 54.057 54.840 -0.002 0.000 0.826 170 L CB 1.352 43.416 42.059 0.008 0.000 1.211 170 L HN 0.602 nan 8.230 nan 0.000 0.422 174 A N 0.714 123.532 122.820 -0.003 0.000 2.290 174 A HA 0.826 5.146 4.320 0.000 0.000 0.310 174 A C 1.172 178.767 177.584 0.017 0.000 1.202 174 A CA 0.734 52.767 52.037 -0.008 0.000 0.837 174 A CB 0.306 19.276 19.000 -0.050 0.000 1.139 174 A HN 2.074 nan 8.150 nan 0.000 0.509 175 G N 1.903 110.711 108.800 0.014 0.000 2.645 175 G HA2 -0.130 3.830 3.960 0.000 0.000 0.246 175 G HA3 -0.130 3.830 3.960 0.000 0.000 0.246 175 G C -0.149 174.756 174.900 0.008 0.000 1.322 175 G CA 0.242 45.344 45.100 0.004 0.000 0.898 175 G HN 1.335 nan 8.290 nan 0.000 0.573 176 D N 0.803 121.187 120.400 -0.025 0.000 2.531 176 D HA 0.349 4.989 4.640 0.000 0.000 0.239 176 D C -0.463 175.776 176.300 -0.101 0.000 1.144 176 D CA -0.349 53.608 54.000 -0.072 0.000 0.869 176 D CB 0.889 41.646 40.800 -0.071 0.000 1.160 176 D HN 0.090 nan 8.370 nan 0.000 0.484 177 P HA -0.127 nan 4.420 nan 0.000 0.215 177 P C 0.910 177.837 177.300 -0.621 0.000 1.157 177 P CA 1.610 64.436 63.100 -0.456 0.000 0.863 177 P CB 0.063 31.133 31.700 -1.050 0.000 0.787 178 A N -0.057 122.373 122.820 -0.649 0.000 1.940 178 A HA -0.250 4.070 4.320 0.000 0.000 0.219 178 A C 2.102 179.621 177.584 -0.107 0.000 1.176 178 A CA 1.792 53.620 52.037 -0.348 0.000 0.631 178 A CB -1.136 17.836 19.000 -0.047 0.000 0.814 178 A HN 0.211 nan 8.150 nan 0.000 0.446 179 E N -0.871 119.278 120.200 -0.084 0.000 2.076 179 E HA -0.145 4.205 4.350 0.000 0.000 0.190 179 E C 1.653 178.250 176.600 -0.005 0.000 0.979 179 E CA 0.735 57.121 56.400 -0.024 0.000 0.807 179 E CB -0.180 29.506 29.700 -0.023 0.000 0.761 179 E HN 0.534 nan 8.360 nan 0.000 0.454 180 D N 0.470 120.870 120.400 0.001 0.000 2.133 180 D HA -0.142 4.498 4.640 0.000 0.000 0.195 180 D C 1.857 178.193 176.300 0.061 0.000 0.997 180 D CA 1.360 55.386 54.000 0.043 0.000 0.840 180 D CB -0.104 40.768 40.800 0.121 0.000 0.947 180 D HN 0.012 nan 8.370 nan 0.000 0.452 181 T N -0.322 114.284 114.554 0.087 0.000 2.708 181 T HA -0.148 4.202 4.350 0.000 0.000 0.266 181 T C 2.050 176.810 174.700 0.099 0.000 1.037 181 T CA 1.280 63.461 62.100 0.135 0.000 1.146 181 T CB -0.137 68.846 68.868 0.191 0.000 0.865 181 T HN 0.095 nan 8.240 nan 0.000 0.435 182 R N 0.720 121.264 120.500 0.073 0.000 2.091 182 R HA -0.030 4.310 4.340 0.000 0.000 0.238 182 R C 2.599 178.925 176.300 0.043 0.000 1.136 182 R CA 1.428 57.565 56.100 0.061 0.000 0.959 182 R CB -0.170 30.158 30.300 0.047 0.000 0.856 182 R HN 0.257 nan 8.270 nan 0.000 0.437 183 R N -0.263 120.255 120.500 0.030 0.000 2.080 183 R HA -0.148 4.192 4.340 0.000 0.000 0.236 183 R C 1.890 178.201 176.300 0.018 0.000 1.137 183 R CA 2.065 58.174 56.100 0.015 0.000 0.943 183 R CB -0.296 30.005 30.300 0.002 0.000 0.846 183 R HN 0.151 nan 8.270 nan 0.000 0.431 184 V N 0.882 120.813 119.914 0.028 0.000 2.379 184 V HA -0.144 3.976 4.120 0.000 0.000 0.245 184 V C 2.503 178.629 176.094 0.052 0.000 1.044 184 V CA 1.714 64.034 62.300 0.034 0.000 1.036 184 V CB -0.622 31.223 31.823 0.036 0.000 0.664 184 V HN 0.564 nan 8.190 nan 0.000 0.453 185 A N -0.225 122.636 122.820 0.068 0.000 1.883 185 A HA -0.273 4.047 4.320 0.000 0.000 0.217 185 A C 2.174 179.790 177.584 0.053 0.000 1.186 185 A CA 2.072 54.153 52.037 0.074 0.000 0.624 185 A CB -0.516 18.535 19.000 0.086 0.000 0.822 185 A HN 0.612 nan 8.150 nan 0.000 0.444 186 E N -0.671 119.553 120.200 0.041 0.000 2.110 186 E HA -0.159 4.191 4.350 0.000 0.000 0.193 186 E C 2.004 178.615 176.600 0.018 0.000 0.988 186 E CA 1.125 57.542 56.400 0.027 0.000 0.804 186 E CB -0.246 29.466 29.700 0.021 0.000 0.745 186 E HN 0.669 nan 8.360 nan 0.000 0.458 187 L N 0.309 121.541 121.223 0.014 0.000 2.141 187 L HA -0.089 4.251 4.340 0.000 0.000 0.209 187 L C 2.253 179.128 176.870 0.009 0.000 1.094 187 L CA 1.139 55.979 54.840 0.001 0.000 0.763 187 L CB -0.116 41.939 42.059 -0.008 0.000 0.908 187 L HN 0.057 nan 8.230 nan 0.000 0.437 188 A N 0.054 122.892 122.820 0.029 0.000 1.968 188 A HA -0.151 4.169 4.320 0.000 0.000 0.217 188 A C 2.273 179.878 177.584 0.034 0.000 1.169 188 A CA 1.211 53.273 52.037 0.041 0.000 0.638 188 A CB -0.431 18.606 19.000 0.062 0.000 0.812 188 A HN 0.480 nan 8.150 nan 0.000 0.446 189 R N -0.306 120.212 120.500 0.030 0.000 2.235 189 R HA -0.029 4.311 4.340 0.000 0.000 0.213 189 R C 1.108 177.418 176.300 0.016 0.000 1.059 189 R CA 1.233 57.348 56.100 0.026 0.000 0.997 189 R CB -0.048 30.267 30.300 0.025 0.000 0.884 189 R HN 0.625 nan 8.270 nan 0.000 0.462 190 E N -0.537 119.668 120.200 0.008 0.000 2.481 190 E HA 0.037 4.387 4.350 0.000 0.000 0.198 190 E C 0.671 177.267 176.600 -0.007 0.000 1.027 190 E CA 0.155 56.554 56.400 -0.002 0.000 0.900 190 E CB 1.060 30.753 29.700 -0.011 0.000 0.993 190 E HN 0.069 nan 8.360 nan 0.000 0.482 191 V N -1.304 118.610 119.914 0.001 0.000 3.221 191 V HA 0.072 4.192 4.120 0.000 0.000 0.254 191 V C 1.878 177.992 176.094 0.034 0.000 1.586 191 V CA 0.586 62.886 62.300 0.001 0.000 1.074 191 V CB 0.747 32.547 31.823 -0.038 0.000 0.912 191 V HN 0.274 nan 8.190 nan 0.000 0.426 192 G N 0.485 109.309 108.800 0.040 0.000 2.564 192 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 192 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 192 G C 0.868 175.798 174.900 0.051 0.000 1.120 192 G CA 1.357 46.489 45.100 0.054 0.000 0.752 192 G HN 0.556 nan 8.290 nan 0.000 0.558 193 D N -0.254 120.172 120.400 0.043 0.000 2.327 193 D HA 0.046 4.686 4.640 0.000 0.000 0.205 193 D C 2.419 178.746 176.300 0.045 0.000 0.989 193 D CA 0.210 54.234 54.000 0.039 0.000 0.873 193 D CB 0.148 40.966 40.800 0.029 0.000 0.955 193 D HN 0.329 nan 8.370 nan 0.000 0.515 194 R N 0.505 121.038 120.500 0.055 0.000 2.254 194 R HA 0.141 4.481 4.340 0.000 0.000 0.193 194 R C 0.859 177.218 176.300 0.098 0.000 0.929 194 R CA 0.283 56.422 56.100 0.066 0.000 1.038 194 R CB 1.180 31.517 30.300 0.061 0.000 1.009 194 R HN 0.071 nan 8.270 nan 0.000 0.512 195 V N -3.388 116.600 119.914 0.123 0.000 3.182 195 V HA 0.474 4.594 4.120 0.000 0.000 0.308 195 V C -0.550 175.626 176.094 0.138 0.000 1.240 195 V CA -1.199 61.200 62.300 0.165 0.000 1.063 195 V CB 1.968 33.996 31.823 0.343 0.000 1.076 195 V HN -0.076 nan 8.190 nan 0.000 0.446 196 S N 1.235 117.007 115.700 0.120 0.000 2.465 196 S HA 0.663 5.133 4.470 0.000 0.000 0.279 196 S C -0.579 174.097 174.600 0.127 0.000 1.201 196 S CA -0.523 57.733 58.200 0.094 0.000 1.053 196 S CB -0.505 62.729 63.200 0.057 0.000 0.953 196 S HN 0.650 nan 8.310 nan 0.000 0.488 197 L N 5.380 126.672 121.223 0.115 0.000 2.296 197 L HA 0.643 4.983 4.340 0.000 0.000 0.286 197 L C -0.117 176.811 176.870 0.097 0.000 1.023 197 L CA -0.804 54.114 54.840 0.129 0.000 0.812 197 L CB 1.439 43.568 42.059 0.117 0.000 1.223 197 L HN 0.599 nan 8.230 nan 0.000 0.421 198 R N 2.721 123.285 120.500 0.106 0.000 2.854 198 R HA 0.772 5.112 4.340 0.000 0.000 0.271 198 R C -0.935 175.430 176.300 0.107 0.000 0.994 198 R CA -0.641 55.514 56.100 0.092 0.000 0.945 198 R CB 1.956 32.300 30.300 0.074 0.000 1.194 198 R HN 0.530 nan 8.270 nan 0.000 0.476 199 I N -2.819 117.830 120.570 0.130 0.000 3.108 199 I HA 0.758 4.928 4.170 0.000 0.000 0.312 199 I C -1.106 175.054 176.117 0.071 0.000 1.095 199 I CA -0.739 60.614 61.300 0.087 0.000 1.000 199 I CB 2.417 40.459 38.000 0.070 0.000 1.229 199 I HN 0.374 nan 8.210 nan 0.000 0.454 200 D N 1.762 122.170 120.400 0.012 0.000 2.738 200 D HA 0.415 5.055 4.640 0.000 0.000 0.218 200 D C -0.489 175.784 176.300 -0.044 0.000 1.345 200 D CA -0.320 53.697 54.000 0.029 0.000 0.943 200 D CB 1.398 42.261 40.800 0.105 0.000 1.514 200 D HN 0.669 nan 8.370 nan 0.000 0.585 201 I N 1.712 122.215 120.570 -0.112 0.000 3.928 201 I HA 0.122 4.292 4.170 0.000 0.000 0.335 201 I C 0.543 176.629 176.117 -0.051 0.000 1.325 201 I CA -0.378 60.798 61.300 -0.208 0.000 1.107 201 I CB -0.237 37.461 38.000 -0.502 0.000 1.014 201 I HN 0.356 nan 8.210 nan 0.000 0.400 202 N N 2.389 121.116 118.700 0.044 0.000 2.714 202 N HA -0.268 4.472 4.740 0.000 0.000 0.252 202 N C 0.936 176.445 175.510 -0.001 0.000 1.014 202 N CA 0.893 53.986 53.050 0.072 0.000 0.735 202 N CB -0.504 38.164 38.487 0.302 0.000 0.924 202 N HN 0.657 nan 8.380 nan 0.000 0.540 203 A N -1.183 121.626 122.820 -0.019 0.000 2.829 203 A HA -0.289 4.031 4.320 0.000 0.000 0.267 203 A C 1.337 178.950 177.584 0.049 0.000 1.370 203 A CA 1.702 53.738 52.037 -0.001 0.000 0.900 203 A CB -0.686 18.281 19.000 -0.055 0.000 1.044 203 A HN 0.437 nan 8.150 nan 0.000 0.691 204 R N -1.931 118.608 120.500 0.066 0.000 2.356 204 R HA 0.158 4.498 4.340 0.000 0.000 0.234 204 R C -0.419 176.055 176.300 0.289 0.000 0.929 204 R CA -0.006 56.172 56.100 0.129 0.000 1.084 204 R CB -0.214 30.149 30.300 0.104 0.000 1.105 204 R HN 0.636 nan 8.270 nan 0.000 0.515 205 W N 1.679 122.979 121.300 0.001 0.000 2.606 205 W HA 0.198 4.858 4.660 0.000 0.000 0.332 205 W C 0.055 176.577 176.519 0.005 0.000 1.052 205 W CA -1.944 55.400 57.345 -0.003 0.000 1.223 205 W CB 0.977 30.433 29.460 -0.006 0.000 1.383 205 W HN 0.035 nan 8.180 nan 0.000 0.524 206 D N 0.672 121.167 120.400 0.158 0.000 2.383 206 D HA 0.163 4.803 4.640 0.000 0.000 0.248 206 D C 1.356 177.711 176.300 0.093 0.000 1.170 206 D CA -0.483 53.570 54.000 0.088 0.000 0.977 206 D CB 0.701 41.517 40.800 0.026 0.000 1.120 206 D HN 0.411 nan 8.370 nan 0.000 0.481 207 R N 0.067 120.608 120.500 0.069 0.000 2.094 207 R HA -0.221 4.119 4.340 0.000 0.000 0.239 207 R C 2.135 178.466 176.300 0.051 0.000 1.137 207 R CA 1.379 57.520 56.100 0.067 0.000 0.943 207 R CB -0.169 30.159 30.300 0.046 0.000 0.850 207 R HN 0.565 nan 8.270 nan 0.000 0.433 208 R N -0.278 120.233 120.500 0.018 0.000 2.091 208 R HA -0.114 4.226 4.340 0.000 0.000 0.238 208 R C 1.889 178.182 176.300 -0.012 0.000 1.136 208 R CA 2.198 58.298 56.100 -0.001 0.000 0.959 208 R CB -0.386 29.899 30.300 -0.026 0.000 0.856 208 R HN 0.312 nan 8.270 nan 0.000 0.437 209 T N 0.583 115.102 114.554 -0.059 0.000 2.788 209 T HA -0.088 4.262 4.350 0.000 0.000 0.268 209 T C 1.788 176.457 174.700 -0.051 0.000 1.044 209 T CA 1.302 63.309 62.100 -0.154 0.000 1.139 209 T CB -0.217 68.373 68.868 -0.465 0.000 0.867 209 T HN 0.444 nan 8.240 nan 0.000 0.454 210 A N 1.339 124.239 122.820 0.134 0.000 1.873 210 A HA 0.056 4.376 4.320 0.000 0.000 0.215 210 A C 2.260 179.950 177.584 0.176 0.000 1.186 210 A CA 1.107 53.347 52.037 0.338 0.000 0.616 210 A CB -0.825 18.357 19.000 0.302 0.000 0.823 210 A HN 0.474 nan 8.150 nan 0.000 0.442 211 L N -1.247 120.036 121.223 0.100 0.000 2.191 211 L HA -0.172 4.168 4.340 0.000 0.000 0.212 211 L C 2.669 179.546 176.870 0.012 0.000 1.103 211 L CA 1.350 56.222 54.840 0.053 0.000 0.769 211 L CB -0.572 41.511 42.059 0.039 0.000 0.908 211 L HN 0.600 nan 8.230 nan 0.000 0.438 212 H N -0.594 118.405 119.070 -0.118 0.000 2.355 212 H HA -0.105 4.451 4.556 0.000 0.000 0.303 212 H C 1.925 177.034 175.328 -0.366 0.000 1.061 212 H CA 1.779 57.648 56.048 -0.297 0.000 1.368 212 H CB 0.217 29.690 29.762 -0.482 0.000 1.412 212 H HN 0.262 nan 8.280 nan 0.000 0.523 213 Y N 0.388 120.755 120.300 0.113 0.000 2.389 213 Y HA 0.050 4.601 4.550 0.000 0.000 0.292 213 Y C 2.858 178.819 175.900 0.100 0.000 1.117 213 Y CA 0.105 58.276 58.100 0.117 0.000 1.195 213 Y CB -0.170 38.349 38.460 0.098 0.000 1.076 213 Y HN 0.018 nan 8.280 nan 0.000 0.548 214 L N 0.303 121.650 121.223 0.207 0.000 2.129 214 L HA -0.204 4.136 4.340 0.000 0.000 0.212 214 L C -0.676 176.212 176.870 0.031 0.000 1.087 214 L CA 1.331 56.115 54.840 -0.092 0.000 0.757 214 L CB -1.724 40.069 42.059 -0.443 0.000 0.896 214 L HN 0.201 nan 8.230 nan 0.000 0.434 215 P HA -0.181 nan 4.420 nan 0.000 0.216 215 P C 1.793 179.155 177.300 0.103 0.000 1.150 215 P CA 1.444 64.596 63.100 0.085 0.000 0.837 215 P CB 0.049 31.748 31.700 -0.002 0.000 0.786 216 I N -1.462 119.164 120.570 0.092 0.000 2.226 216 I HA -0.219 3.952 4.170 0.000 0.000 0.245 216 I C 2.194 178.400 176.117 0.148 0.000 1.100 216 I CA 1.327 62.693 61.300 0.111 0.000 1.374 216 I CB -0.619 37.467 38.000 0.142 0.000 1.057 216 I HN -0.089 nan 8.210 nan 0.000 0.413 217 L N 0.355 121.691 121.223 0.188 0.000 2.141 217 L HA -0.133 4.207 4.340 0.000 0.000 0.209 217 L C 2.827 179.871 176.870 0.290 0.000 1.094 217 L CA 1.017 55.996 54.840 0.232 0.000 0.763 217 L CB -0.703 41.505 42.059 0.249 0.000 0.908 217 L HN 0.237 nan 8.230 nan 0.000 0.437 218 A N 0.008 123.037 122.820 0.349 0.000 1.898 218 A HA -0.239 4.081 4.320 0.000 0.000 0.216 218 A C 2.251 179.920 177.584 0.142 0.000 1.181 218 A CA 1.659 53.862 52.037 0.276 0.000 0.620 218 A CB -0.413 18.764 19.000 0.294 0.000 0.819 218 A HN 0.440 nan 8.150 nan 0.000 0.442 219 E N -0.220 120.054 120.200 0.123 0.000 2.204 219 E HA -0.043 4.307 4.350 0.000 0.000 0.194 219 E C 1.804 178.449 176.600 0.076 0.000 0.989 219 E CA 0.768 57.217 56.400 0.081 0.000 0.824 219 E CB -0.175 29.564 29.700 0.066 0.000 0.756 219 E HN 0.546 nan 8.360 nan 0.000 0.477 220 A N -0.272 122.605 122.820 0.095 0.000 2.206 220 A HA 0.212 4.532 4.320 0.000 0.000 0.211 220 A C 1.717 179.347 177.584 0.076 0.000 1.158 220 A CA 1.012 53.098 52.037 0.083 0.000 0.761 220 A CB -0.171 18.885 19.000 0.094 0.000 0.801 220 A HN 0.464 nan 8.150 nan 0.000 0.473 221 G N -2.052 106.795 108.800 0.079 0.000 2.184 221 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 221 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 221 G C 0.165 175.100 174.900 0.058 0.000 0.995 221 G CA -0.089 45.047 45.100 0.060 0.000 0.651 221 G HN 0.684 nan 8.290 nan 0.000 0.511 222 V N 1.569 121.539 119.914 0.093 0.000 2.540 222 V HA 0.176 4.296 4.120 0.000 0.000 0.297 222 V C 1.382 177.434 176.094 -0.071 0.000 1.024 222 V CA 1.267 63.616 62.300 0.083 0.000 1.105 222 V CB 1.148 33.120 31.823 0.249 0.000 0.938 222 V HN 0.512 nan 8.190 nan 0.000 0.482 223 E N 3.804 123.952 120.200 -0.088 0.000 2.472 223 E HA 0.230 4.580 4.350 0.000 0.000 0.196 223 E C -0.230 176.212 176.600 -0.264 0.000 1.033 223 E CA 0.005 56.313 56.400 -0.153 0.000 0.886 223 E CB 0.762 30.439 29.700 -0.038 0.000 0.944 223 E HN 0.447 nan 8.360 nan 0.000 0.492 224 L N 0.326 121.379 121.223 -0.284 0.000 2.543 224 L HA 0.326 4.666 4.340 0.000 0.000 0.265 224 L C -1.875 174.919 176.870 -0.128 0.000 0.945 224 L CA -0.588 54.100 54.840 -0.254 0.000 0.869 224 L CB 1.284 43.312 42.059 -0.051 0.000 1.294 224 L HN -0.228 nan 8.230 nan 0.000 0.405 225 F N 3.236 123.195 119.950 0.015 0.000 2.308 225 F HA 0.452 4.979 4.527 -0.000 0.000 0.370 225 F C 0.542 176.346 175.800 0.007 0.000 1.100 225 F CA -0.800 57.204 58.000 0.008 0.000 1.108 225 F CB 0.944 39.956 39.000 0.020 0.000 1.293 225 F HN 0.493 nan 8.300 nan 0.000 0.478 226 E N 2.168 122.476 120.200 0.181 0.000 2.289 226 E HA 0.107 4.458 4.350 0.000 0.000 0.278 226 E C 0.118 176.778 176.600 0.099 0.000 1.032 226 E CA -0.650 55.822 56.400 0.121 0.000 0.854 226 E CB 0.665 30.430 29.700 0.107 0.000 1.046 226 E HN 0.503 nan 8.360 nan 0.000 0.409 227 Q N 4.163 124.019 119.800 0.094 0.000 2.368 227 Q HA -0.176 4.164 4.340 0.000 0.000 0.371 227 Q C -1.829 174.188 176.000 0.029 0.000 1.284 227 Q CA 0.703 56.546 55.803 0.066 0.000 1.193 227 Q CB -0.023 28.749 28.738 0.056 0.000 1.376 227 Q HN 0.479 nan 8.270 nan 0.000 0.320 228 P HA -0.078 nan 4.420 nan 0.000 0.225 228 P C 0.102 177.430 177.300 0.047 0.000 1.156 228 P CA 1.321 64.399 63.100 -0.036 0.000 0.787 228 P CB 0.325 32.003 31.700 -0.037 0.000 0.802 229 T N -5.078 109.520 114.554 0.073 0.000 2.888 229 T HA 0.560 4.910 4.350 0.000 0.000 0.288 229 T C -3.124 171.608 174.700 0.053 0.000 1.063 229 T CA -2.854 59.302 62.100 0.093 0.000 1.010 229 T CB 0.791 69.722 68.868 0.105 0.000 1.214 229 T HN -0.301 nan 8.240 nan 0.000 0.533 230 P HA 0.133 nan 4.420 nan 0.000 0.263 230 P C 0.730 178.037 177.300 0.012 0.000 1.168 230 P CA 0.247 63.359 63.100 0.020 0.000 0.759 230 P CB 0.131 31.844 31.700 0.022 0.000 0.782 231 A N 3.965 126.780 122.820 -0.008 0.000 1.940 231 A HA -0.247 4.073 4.320 0.000 0.000 0.219 231 A C 1.659 179.249 177.584 0.010 0.000 1.176 231 A CA 2.331 54.371 52.037 0.006 0.000 0.631 231 A CB -1.320 17.678 19.000 -0.003 0.000 0.814 231 A HN 0.695 nan 8.150 nan 0.000 0.446 232 D N -0.974 119.423 120.400 -0.005 0.000 2.277 232 D HA -0.056 4.584 4.640 0.000 0.000 0.208 232 D C 0.503 176.807 176.300 0.007 0.000 0.962 232 D CA 0.746 54.742 54.000 -0.007 0.000 0.865 232 D CB -0.218 40.571 40.800 -0.018 0.000 0.939 232 D HN 0.230 nan 8.370 nan 0.000 0.510 233 D N 0.324 120.734 120.400 0.017 0.000 2.558 233 D HA 0.089 4.729 4.640 0.000 0.000 0.221 233 D C 1.136 177.455 176.300 0.032 0.000 1.143 233 D CA -0.154 53.860 54.000 0.024 0.000 1.010 233 D CB 0.135 40.952 40.800 0.029 0.000 1.068 233 D HN 0.210 nan 8.370 nan 0.000 0.511 234 L N 1.137 122.378 121.223 0.029 0.000 2.141 234 L HA -0.083 4.257 4.340 0.000 0.000 0.209 234 L C 2.058 178.949 176.870 0.036 0.000 1.094 234 L CA 0.791 55.652 54.840 0.035 0.000 0.763 234 L CB -0.161 41.917 42.059 0.031 0.000 0.908 234 L HN 0.294 nan 8.230 nan 0.000 0.437 235 E N -0.232 119.986 120.200 0.030 0.000 2.153 235 E HA -0.178 4.173 4.350 0.000 0.000 0.194 235 E C 2.086 178.708 176.600 0.037 0.000 0.988 235 E CA 1.622 58.040 56.400 0.029 0.000 0.811 235 E CB -0.032 29.682 29.700 0.023 0.000 0.746 235 E HN 0.405 nan 8.360 nan 0.000 0.466 236 T N 1.160 115.739 114.554 0.041 0.000 2.857 236 T HA -0.056 4.294 4.350 0.000 0.000 0.266 236 T C 1.868 176.607 174.700 0.065 0.000 1.048 236 T CA 0.594 62.724 62.100 0.051 0.000 1.139 236 T CB -0.049 68.852 68.868 0.054 0.000 0.874 236 T HN 0.096 nan 8.240 nan 0.000 0.455 237 L N 0.745 122.007 121.223 0.066 0.000 2.046 237 L HA -0.081 4.259 4.340 0.000 0.000 0.208 237 L C 2.793 179.709 176.870 0.076 0.000 1.077 237 L CA 1.180 56.067 54.840 0.079 0.000 0.747 237 L CB -0.495 41.608 42.059 0.073 0.000 0.896 237 L HN 0.127 nan 8.230 nan 0.000 0.432 238 R N 0.894 121.429 120.500 0.058 0.000 2.075 238 R HA -0.209 4.131 4.340 0.000 0.000 0.232 238 R C 2.092 178.425 176.300 0.054 0.000 1.126 238 R CA 1.691 57.821 56.100 0.050 0.000 0.963 238 R CB -0.405 29.918 30.300 0.037 0.000 0.858 238 R HN 0.233 nan 8.270 nan 0.000 0.435 239 E N 0.511 120.743 120.200 0.054 0.000 2.106 239 E HA -0.131 4.219 4.350 0.000 0.000 0.192 239 E C 1.906 178.548 176.600 0.069 0.000 0.984 239 E CA 1.682 58.113 56.400 0.052 0.000 0.806 239 E CB -0.399 29.328 29.700 0.044 0.000 0.750 239 E HN 0.603 nan 8.360 nan 0.000 0.458 240 I N -1.740 118.884 120.570 0.090 0.000 2.394 240 I HA -0.162 4.008 4.170 0.000 0.000 0.251 240 I C 1.923 178.131 176.117 0.152 0.000 1.136 240 I CA 1.690 63.063 61.300 0.122 0.000 1.425 240 I CB -0.517 37.571 38.000 0.147 0.000 1.079 240 I HN -0.089 nan 8.210 nan 0.000 0.425 241 T N 0.772 115.403 114.554 0.129 0.000 2.857 241 T HA -0.038 4.312 4.350 0.000 0.000 0.266 241 T C 2.013 176.758 174.700 0.074 0.000 1.048 241 T CA 1.192 63.356 62.100 0.105 0.000 1.139 241 T CB -0.233 68.675 68.868 0.068 0.000 0.874 241 T HN 0.374 nan 8.240 nan 0.000 0.455 242 R N 0.804 121.340 120.500 0.060 0.000 2.083 242 R HA -0.019 4.321 4.340 0.000 0.000 0.237 242 R C 2.597 178.925 176.300 0.046 0.000 1.137 242 R CA 1.321 57.447 56.100 0.044 0.000 0.951 242 R CB -0.141 30.181 30.300 0.036 0.000 0.851 242 R HN 0.347 nan 8.270 nan 0.000 0.434 243 R N -0.684 119.850 120.500 0.057 0.000 2.200 243 R HA -0.025 4.315 4.340 0.000 0.000 0.208 243 R C 1.929 178.270 176.300 0.068 0.000 1.033 243 R CA 1.585 57.716 56.100 0.051 0.000 1.000 243 R CB 0.107 30.433 30.300 0.043 0.000 0.906 243 R HN 0.338 nan 8.270 nan 0.000 0.462 244 T N -3.433 111.185 114.554 0.107 0.000 2.985 244 T HA 0.110 4.460 4.350 0.000 0.000 0.254 244 T C 0.696 175.455 174.700 0.098 0.000 1.021 244 T CA -0.303 61.880 62.100 0.139 0.000 0.957 244 T CB 0.241 69.279 68.868 0.284 0.000 1.047 244 T HN 0.030 nan 8.240 nan 0.000 0.511 245 N N 0.704 119.444 118.700 0.068 0.000 2.753 245 N HA -0.135 4.605 4.740 0.000 0.000 0.251 245 N C -0.085 175.418 175.510 -0.012 0.000 1.097 245 N CA 1.040 54.106 53.050 0.027 0.000 0.786 245 N CB -1.721 36.777 38.487 0.019 0.000 1.137 245 N HN 0.749 nan 8.380 nan 0.000 0.566 246 V N -0.996 118.902 119.914 -0.027 0.000 2.483 246 V HA 0.638 4.759 4.120 0.000 0.000 0.295 246 V C 0.735 176.717 176.094 -0.186 0.000 1.035 246 V CA -0.554 61.633 62.300 -0.189 0.000 0.896 246 V CB 1.973 33.509 31.823 -0.479 0.000 0.986 246 V HN 0.175 nan 8.190 nan 0.000 0.447 247 S N 3.716 119.299 115.700 -0.195 0.000 2.566 247 S HA 0.415 4.885 4.470 0.000 0.000 0.280 247 S C -0.003 174.522 174.600 -0.124 0.000 1.343 247 S CA -0.138 57.977 58.200 -0.141 0.000 1.036 247 S CB 1.149 64.249 63.200 -0.167 0.000 0.866 247 S HN 0.837 nan 8.310 nan 0.000 0.526 251 D N 0.124 120.627 120.400 0.172 0.000 3.106 251 D HA 0.055 4.695 4.640 0.000 0.000 0.216 251 D C 1.415 177.889 176.300 0.291 0.000 1.540 251 D CA 0.872 55.013 54.000 0.235 0.000 1.389 251 D CB 0.262 41.224 40.800 0.269 0.000 1.080 251 D HN 0.485 nan 8.370 nan 0.000 0.270 252 E N 0.789 121.090 120.200 0.167 0.000 2.265 252 E HA -0.054 4.296 4.350 0.000 0.000 0.196 252 E C 1.860 178.656 176.600 0.326 0.000 0.996 252 E CA 0.605 57.083 56.400 0.130 0.000 0.832 252 E CB -0.334 29.161 29.700 -0.342 0.000 0.756 252 E HN 0.073 nan 8.360 nan 0.000 0.491 253 S N 0.300 116.126 115.700 0.210 0.000 2.453 253 S HA 0.019 4.489 4.470 0.000 0.000 0.231 253 S C 0.796 175.541 174.600 0.242 0.000 1.005 253 S CA 0.338 58.642 58.200 0.174 0.000 0.949 253 S CB 0.293 63.560 63.200 0.112 0.000 0.774 253 S HN 0.034 nan 8.310 nan 0.000 0.510 254 V N 1.408 121.531 119.914 0.348 0.000 2.357 254 V HA 0.270 4.390 4.120 0.000 0.000 0.281 254 V C -0.590 175.829 176.094 0.542 0.000 1.015 254 V CA -0.603 61.913 62.300 0.361 0.000 0.827 254 V CB 0.981 32.956 31.823 0.254 0.000 1.018 254 V HN 0.471 nan 8.190 nan 0.000 0.432 255 W N 1.936 123.338 121.300 0.171 0.000 2.952 255 W HA 0.214 4.875 4.660 0.000 0.000 0.251 255 W C 1.446 178.103 176.519 0.229 0.000 1.144 255 W CA 0.690 58.144 57.345 0.181 0.000 1.551 255 W CB -0.131 29.376 29.460 0.079 0.000 0.978 255 W HN 0.553 nan 8.180 nan 0.000 0.648 256 T N -2.872 111.875 114.554 0.323 0.000 2.952 256 T HA 0.383 4.734 4.350 0.000 0.000 0.286 256 T C -1.944 172.788 174.700 0.053 0.000 1.024 256 T CA -2.101 60.086 62.100 0.144 0.000 1.029 256 T CB 2.466 71.384 68.868 0.083 0.000 1.094 256 T HN -0.378 nan 8.240 nan 0.000 0.515 257 P HA -0.055 nan 4.420 nan 0.000 0.216 257 P C 1.688 178.990 177.300 0.004 0.000 1.153 257 P CA 1.730 64.820 63.100 -0.016 0.000 0.858 257 P CB -0.282 31.409 31.700 -0.014 0.000 0.789 258 A N -0.019 122.807 122.820 0.010 0.000 1.908 258 A HA -0.254 4.066 4.320 0.000 0.000 0.218 258 A C 2.082 179.675 177.584 0.016 0.000 1.181 258 A CA 1.787 53.829 52.037 0.008 0.000 0.627 258 A CB -1.202 17.798 19.000 0.001 0.000 0.818 258 A HN 0.229 nan 8.150 nan 0.000 0.445 259 E N -0.387 119.831 120.200 0.030 0.000 2.208 259 E HA 0.004 4.354 4.350 0.000 0.000 0.193 259 E C 2.215 178.849 176.600 0.056 0.000 0.988 259 E CA 0.664 57.091 56.400 0.046 0.000 0.828 259 E CB -0.229 29.516 29.700 0.075 0.000 0.763 259 E HN 0.631 nan 8.360 nan 0.000 0.478 260 A N 1.472 124.320 122.820 0.047 0.000 1.930 260 A HA -0.108 4.212 4.320 0.000 0.000 0.217 260 A C 2.135 179.736 177.584 0.027 0.000 1.175 260 A CA 0.672 52.732 52.037 0.038 0.000 0.627 260 A CB -0.479 18.525 19.000 0.007 0.000 0.815 260 A HN 0.220 nan 8.150 nan 0.000 0.443 261 L N -0.750 120.484 121.223 0.019 0.000 2.093 261 L HA -0.166 4.174 4.340 0.000 0.000 0.208 261 L C 2.879 179.759 176.870 0.017 0.000 1.085 261 L CA 1.344 56.193 54.840 0.015 0.000 0.755 261 L CB -0.438 41.627 42.059 0.010 0.000 0.904 261 L HN 0.444 nan 8.230 nan 0.000 0.435 262 A N -0.825 122.006 122.820 0.020 0.000 1.902 262 A HA -0.161 4.159 4.320 0.000 0.000 0.217 262 A C 2.184 179.783 177.584 0.024 0.000 1.181 262 A CA 1.720 53.769 52.037 0.019 0.000 0.623 262 A CB -0.752 18.258 19.000 0.017 0.000 0.818 262 A HN 0.295 nan 8.150 nan 0.000 0.443 263 V N -0.497 119.437 119.914 0.033 0.000 2.358 263 V HA -0.205 3.915 4.120 0.000 0.000 0.246 263 V C 2.576 178.687 176.094 0.028 0.000 1.047 263 V CA 1.849 64.171 62.300 0.037 0.000 1.035 263 V CB -0.554 31.300 31.823 0.051 0.000 0.658 263 V HN 0.373 nan 8.190 nan 0.000 0.452 264 V N -0.156 119.772 119.914 0.024 0.000 2.295 264 V HA -0.287 3.833 4.120 0.000 0.000 0.246 264 V C 2.413 178.516 176.094 0.016 0.000 1.049 264 V CA 2.115 64.426 62.300 0.019 0.000 1.024 264 V CB -0.653 31.179 31.823 0.016 0.000 0.648 264 V HN 0.538 nan 8.190 nan 0.000 0.447 265 K N 0.142 120.551 120.400 0.015 0.000 2.148 265 K HA -0.048 4.272 4.320 0.000 0.000 0.204 265 K C 1.944 178.553 176.600 0.014 0.000 1.050 265 K CA 1.375 57.669 56.287 0.013 0.000 0.942 265 K CB -0.263 32.244 32.500 0.011 0.000 0.724 265 K HN 0.484 nan 8.250 nan 0.000 0.446 266 A N 0.656 123.486 122.820 0.017 0.000 2.275 266 A HA -0.026 4.294 4.320 0.000 0.000 0.212 266 A C 0.117 177.713 177.584 0.020 0.000 1.201 266 A CA 0.009 52.057 52.037 0.019 0.000 0.843 266 A CB -0.041 18.971 19.000 0.022 0.000 0.873 266 A HN 0.329 nan 8.150 nan 0.000 0.492 267 Q N -2.023 117.789 119.800 0.019 0.000 2.453 267 Q HA -0.281 4.059 4.340 0.000 0.000 0.294 267 Q C 0.983 176.997 176.000 0.023 0.000 1.295 267 Q CA 0.289 56.103 55.803 0.018 0.000 0.853 267 Q CB -1.965 26.782 28.738 0.015 0.000 1.193 267 Q HN 0.820 nan 8.270 nan 0.000 0.461 268 A N -0.583 122.254 122.820 0.028 0.000 2.169 268 A HA 0.502 4.822 4.320 0.000 0.000 0.212 268 A C 0.782 178.390 177.584 0.040 0.000 1.153 268 A CA 1.076 53.135 52.037 0.037 0.000 0.756 268 A CB 0.538 19.562 19.000 0.041 0.000 0.813 268 A HN 0.789 nan 8.150 nan 0.000 0.471 269 A N -1.099 121.738 122.820 0.029 0.000 2.582 269 A HA 0.518 4.838 4.320 0.000 0.000 0.297 269 A C -0.632 176.950 177.584 -0.004 0.000 1.059 269 A CA -0.326 51.723 52.037 0.020 0.000 0.705 269 A CB 0.350 19.371 19.000 0.035 0.000 1.279 269 A HN -0.050 nan 8.150 nan 0.000 0.404 270 D N -0.061 120.318 120.400 -0.034 0.000 2.234 270 D HA 0.174 4.814 4.640 0.000 0.000 0.205 270 D C 0.546 176.791 176.300 -0.092 0.000 0.962 270 D CA 1.660 55.619 54.000 -0.068 0.000 0.855 270 D CB 0.306 41.041 40.800 -0.108 0.000 0.951 270 D HN 0.344 nan 8.370 nan 0.000 0.500 271 V N 0.784 120.645 119.914 -0.087 0.000 2.876 271 V HA 0.420 4.540 4.120 0.000 0.000 0.312 271 V C -0.274 175.832 176.094 0.020 0.000 1.085 271 V CA -0.887 61.366 62.300 -0.077 0.000 0.945 271 V CB 3.017 34.712 31.823 -0.213 0.000 1.017 271 V HN -0.157 nan 8.190 nan 0.000 0.428 272 I N 2.373 122.989 120.570 0.077 0.000 2.406 272 I HA 0.603 4.773 4.170 0.000 0.000 0.290 272 I C 0.400 176.629 176.117 0.187 0.000 0.999 272 I CA -0.751 60.624 61.300 0.125 0.000 1.124 272 I CB 1.960 40.030 38.000 0.117 0.000 1.289 272 I HN 0.755 nan 8.210 nan 0.000 0.441 273 A N 7.449 130.386 122.820 0.194 0.000 2.539 273 A HA 0.342 4.662 4.320 0.000 0.000 0.306 273 A C -0.479 177.217 177.584 0.187 0.000 1.392 273 A CA -0.239 51.929 52.037 0.219 0.000 1.060 273 A CB -0.182 18.932 19.000 0.191 0.000 1.134 273 A HN 0.521 nan 8.150 nan 0.000 0.542 274 L N 3.058 124.405 121.223 0.206 0.000 2.265 274 L HA 0.514 4.854 4.340 0.000 0.000 0.288 274 L C -0.324 176.544 176.870 -0.004 0.000 1.058 274 L CA 0.051 55.043 54.840 0.254 0.000 0.809 274 L CB 0.284 42.474 42.059 0.218 0.000 1.179 274 L HN 0.550 nan 8.230 nan 0.000 0.429 275 K N 3.288 123.524 120.400 -0.274 0.000 2.507 275 K HA 0.303 4.623 4.320 0.000 0.000 0.252 275 K C 0.948 177.273 176.600 -0.458 0.000 0.943 275 K CA 0.078 56.132 56.287 -0.388 0.000 0.808 275 K CB 1.704 33.919 32.500 -0.476 0.000 1.142 275 K HN 0.714 nan 8.250 nan 0.000 0.426 276 T N -2.027 112.313 114.554 -0.358 0.000 2.849 276 T HA -0.222 4.128 4.350 0.000 0.000 0.270 276 T C 1.860 176.375 174.700 -0.308 0.000 1.066 276 T CA 2.086 63.982 62.100 -0.340 0.000 1.130 276 T CB -0.504 68.184 68.868 -0.300 0.000 0.864 276 T HN 0.675 nan 8.240 nan 0.000 0.481 277 T N 0.491 114.840 114.554 -0.342 0.000 2.732 277 T HA 0.036 4.386 4.350 0.000 0.000 0.261 277 T C 1.933 176.217 174.700 -0.692 0.000 1.040 277 T CA 1.110 63.009 62.100 -0.334 0.000 1.145 277 T CB -0.383 68.371 68.868 -0.190 0.000 0.866 277 T HN 0.468 nan 8.240 nan 0.000 0.427 278 K N 0.351 120.138 120.400 -1.021 0.000 2.147 278 K HA -0.167 4.153 4.320 0.000 0.000 0.205 278 K C 1.983 178.022 176.600 -0.936 0.000 1.049 278 K CA 1.184 56.488 56.287 -1.638 0.000 0.936 278 K CB -0.197 31.478 32.500 -1.375 0.000 0.722 278 K HN 0.473 nan 8.250 nan 0.000 0.446 279 H N -0.821 117.981 119.070 -0.445 0.000 2.551 279 H HA 0.119 4.675 4.556 0.000 0.000 0.266 279 H C 0.956 176.182 175.328 -0.169 0.000 0.977 279 H CA 0.902 56.813 56.048 -0.228 0.000 1.163 279 H CB 0.563 30.200 29.762 -0.209 0.000 1.381 279 H HN 0.509 nan 8.280 nan 0.000 0.581 280 G N 0.104 108.820 108.800 -0.141 0.000 2.171 280 G HA2 -0.004 3.956 3.960 0.000 0.000 0.238 280 G HA3 -0.004 3.956 3.960 0.000 0.000 0.238 280 G C 0.557 175.437 174.900 -0.033 0.000 1.039 280 G CA 0.397 45.456 45.100 -0.068 0.000 0.759 280 G HN 0.914 nan 8.290 nan 0.000 0.501 281 G N -2.187 106.572 108.800 -0.069 0.000 2.381 281 G HA2 0.227 4.187 3.960 0.000 0.000 0.672 281 G HA3 0.227 4.187 3.960 0.000 0.000 0.672 281 G C 0.530 175.373 174.900 -0.094 0.000 1.324 281 G CA -0.126 44.950 45.100 -0.041 0.000 0.975 281 G HN 0.980 nan 8.290 nan 0.000 0.593 282 L N 0.285 121.450 121.223 -0.098 0.000 2.179 282 L HA 0.145 4.485 4.340 0.000 0.000 0.208 282 L C 2.939 179.811 176.870 0.002 0.000 1.096 282 L CA 0.754 55.508 54.840 -0.144 0.000 0.779 282 L CB -0.371 41.474 42.059 -0.357 0.000 0.922 282 L HN 0.535 nan 8.230 nan 0.000 0.443 283 L N -0.796 120.478 121.223 0.085 0.000 2.005 283 L HA -0.148 4.192 4.340 0.000 0.000 0.207 283 L C 2.715 179.622 176.870 0.062 0.000 1.072 283 L CA 1.020 55.935 54.840 0.125 0.000 0.744 283 L CB -0.601 41.551 42.059 0.155 0.000 0.895 283 L HN 0.233 nan 8.230 nan 0.000 0.433 284 E N 0.207 120.421 120.200 0.022 0.000 2.085 284 E HA -0.167 4.183 4.350 0.000 0.000 0.194 284 E C 2.369 178.917 176.600 -0.086 0.000 0.994 284 E CA 1.345 57.736 56.400 -0.014 0.000 0.801 284 E CB -0.257 29.445 29.700 0.002 0.000 0.743 284 E HN 0.340 nan 8.360 nan 0.000 0.453 285 S N 0.835 116.445 115.700 -0.149 0.000 2.383 285 S HA -0.119 4.351 4.470 0.000 0.000 0.229 285 S C 1.772 176.333 174.600 -0.064 0.000 1.030 285 S CA 0.920 58.916 58.200 -0.341 0.000 1.002 285 S CB 0.007 62.683 63.200 -0.875 0.000 0.829 285 S HN 0.123 nan 8.310 nan 0.000 0.467 286 K N 1.511 122.020 120.400 0.182 0.000 2.097 286 K HA 0.011 4.331 4.320 0.000 0.000 0.206 286 K C 1.925 178.597 176.600 0.121 0.000 1.049 286 K CA 1.070 57.533 56.287 0.292 0.000 0.933 286 K CB -0.251 32.378 32.500 0.215 0.000 0.717 286 K HN 0.400 nan 8.250 nan 0.000 0.442 287 K N 0.463 120.888 120.400 0.041 0.000 2.057 287 K HA -0.019 4.301 4.320 0.000 0.000 0.206 287 K C 2.110 178.690 176.600 -0.033 0.000 1.050 287 K CA 0.812 57.101 56.287 0.003 0.000 0.935 287 K CB -0.107 32.387 32.500 -0.010 0.000 0.715 287 K HN 0.007 nan 8.250 nan 0.000 0.439 288 I N 1.579 122.079 120.570 -0.118 0.000 2.163 288 I HA -0.256 3.914 4.170 0.000 0.000 0.243 288 I C 2.567 178.657 176.117 -0.045 0.000 1.085 288 I CA 1.433 62.627 61.300 -0.176 0.000 1.347 288 I CB -1.378 36.323 38.000 -0.498 0.000 1.044 288 I HN 0.120 nan 8.210 nan 0.000 0.408 289 A N 0.950 123.792 122.820 0.038 0.000 1.902 289 A HA -0.136 4.184 4.320 0.000 0.000 0.217 289 A C 2.603 180.219 177.584 0.053 0.000 1.181 289 A CA 2.115 54.210 52.037 0.096 0.000 0.623 289 A CB -0.801 18.319 19.000 0.199 0.000 0.818 289 A HN 0.435 nan 8.150 nan 0.000 0.443 290 A N -0.062 122.783 122.820 0.042 0.000 1.883 290 A HA -0.115 4.205 4.320 0.000 0.000 0.217 290 A C 2.145 179.739 177.584 0.017 0.000 1.186 290 A CA 1.653 53.705 52.037 0.026 0.000 0.624 290 A CB -0.625 18.390 19.000 0.024 0.000 0.822 290 A HN 0.506 nan 8.150 nan 0.000 0.444 291 I N -0.391 120.186 120.570 0.011 0.000 2.163 291 I HA -0.249 3.921 4.170 0.000 0.000 0.240 291 I C 3.017 179.142 176.117 0.013 0.000 1.081 291 I CA 1.015 62.320 61.300 0.008 0.000 1.353 291 I CB -0.428 37.572 38.000 0.000 0.000 1.054 291 I HN 0.353 nan 8.210 nan 0.000 0.407 292 A N 0.485 123.315 122.820 0.017 0.000 1.873 292 A HA -0.318 4.002 4.320 0.000 0.000 0.218 292 A C 2.327 179.925 177.584 0.024 0.000 1.193 292 A CA 2.264 54.316 52.037 0.025 0.000 0.629 292 A CB -0.872 18.151 19.000 0.039 0.000 0.826 292 A HN 0.533 nan 8.150 nan 0.000 0.447 293 E N -0.198 120.018 120.200 0.026 0.000 2.085 293 E HA -0.176 4.174 4.350 0.000 0.000 0.194 293 E C 2.069 178.678 176.600 0.015 0.000 0.994 293 E CA 1.249 57.662 56.400 0.022 0.000 0.801 293 E CB -0.288 29.424 29.700 0.020 0.000 0.743 293 E HN 0.544 nan 8.360 nan 0.000 0.453 294 A N 0.468 123.295 122.820 0.013 0.000 1.969 294 A HA -0.038 4.282 4.320 0.000 0.000 0.218 294 A C 2.258 179.848 177.584 0.009 0.000 1.169 294 A CA 1.437 53.480 52.037 0.010 0.000 0.635 294 A CB -0.644 18.361 19.000 0.009 0.000 0.810 294 A HN 0.406 nan 8.150 nan 0.000 0.445 295 G N -2.007 106.800 108.800 0.011 0.000 3.088 295 G HA2 0.378 4.338 3.960 0.000 0.000 0.212 295 G HA3 0.378 4.338 3.960 0.000 0.000 0.212 295 G C 1.085 175.990 174.900 0.008 0.000 1.173 295 G CA 0.467 45.573 45.100 0.009 0.000 0.779 295 G HN 1.584 nan 8.290 nan 0.000 0.540 296 G N -0.234 108.571 108.800 0.008 0.000 2.143 296 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 296 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 296 G C 0.269 175.171 174.900 0.003 0.000 0.991 296 G CA 0.215 45.319 45.100 0.006 0.000 0.689 296 G HN 0.488 nan 8.290 nan 0.000 0.522 297 L N 0.598 121.825 121.223 0.008 0.000 2.275 297 L HA 0.681 5.021 4.340 0.000 0.000 0.288 297 L C 1.082 177.961 176.870 0.015 0.000 1.046 297 L CA -0.414 54.429 54.840 0.004 0.000 0.805 297 L CB 1.397 43.464 42.059 0.013 0.000 1.193 297 L HN 0.297 nan 8.230 nan 0.000 0.426 298 A N 2.856 125.674 122.820 -0.003 0.000 2.425 298 A HA 0.350 4.670 4.320 0.000 0.000 0.242 298 A C -0.253 177.376 177.584 0.076 0.000 1.077 298 A CA -0.180 51.873 52.037 0.027 0.000 0.781 298 A CB 0.306 19.291 19.000 -0.025 0.000 1.020 298 A HN 0.805 nan 8.150 nan 0.000 0.494 299 C N 0.936 120.320 119.300 0.139 0.000 2.417 299 C HA 0.626 5.086 4.460 0.000 0.000 0.324 299 C C 0.055 175.218 174.990 0.289 0.000 1.240 299 C CA -0.256 58.876 59.018 0.190 0.000 1.632 299 C CB 0.516 28.359 27.740 0.171 0.000 2.241 299 C HN 1.007 nan 8.230 nan 0.000 0.499 300 H N 0.347 119.540 119.070 0.206 0.000 2.457 300 H HA 0.520 5.076 4.556 0.000 0.000 0.335 300 H C 0.552 175.967 175.328 0.145 0.000 1.115 300 H CA 0.177 56.361 56.048 0.227 0.000 1.219 300 H CB 1.187 31.128 29.762 0.299 0.000 1.471 300 H HN 0.806 nan 8.280 nan 0.000 0.491 301 G N 3.860 112.481 108.800 -0.298 0.000 2.916 301 G HA2 0.436 4.396 3.960 0.000 0.000 0.280 301 G HA3 0.436 4.396 3.960 0.000 0.000 0.280 301 G C -0.031 174.698 174.900 -0.286 0.000 0.758 301 G CA 0.116 45.097 45.100 -0.199 0.000 1.993 301 G HN 0.807 nan 8.290 nan 0.000 0.564 302 A N 2.085 124.853 122.820 -0.086 0.000 2.313 302 A HA 0.776 5.096 4.320 0.000 0.000 0.261 302 A C 0.572 178.077 177.584 -0.130 0.000 1.090 302 A CA -0.152 51.884 52.037 -0.003 0.000 0.807 302 A CB 1.110 20.180 19.000 0.117 0.000 1.055 302 A HN 0.573 nan 8.150 nan 0.000 0.492 303 T N -0.618 113.842 114.554 -0.157 0.000 2.893 303 T HA 0.474 4.824 4.350 0.000 0.000 0.291 303 T C 0.292 174.825 174.700 -0.278 0.000 1.028 303 T CA -0.289 61.650 62.100 -0.269 0.000 0.995 303 T CB 1.227 69.839 68.868 -0.427 0.000 1.051 303 T HN 0.426 nan 8.240 nan 0.000 0.470 304 S N 3.282 118.791 115.700 -0.317 0.000 2.583 304 S HA 0.257 4.727 4.470 0.000 0.000 0.239 304 S C -0.207 174.217 174.600 -0.293 0.000 0.966 304 S CA -0.355 57.621 58.200 -0.373 0.000 0.973 304 S CB -0.465 62.507 63.200 -0.380 0.000 0.794 304 S HN 0.707 nan 8.310 nan 0.000 0.463 305 L N 1.562 122.607 121.223 -0.296 0.000 3.533 305 L HA -0.148 4.193 4.340 0.000 0.000 0.477 305 L C -0.018 176.715 176.870 -0.227 0.000 1.306 305 L CA 0.379 55.047 54.840 -0.287 0.000 0.850 305 L CB -2.293 39.680 42.059 -0.143 0.000 1.654 305 L HN 0.276 nan 8.230 nan 0.000 0.863 306 E N -0.323 119.736 120.200 -0.234 0.000 2.408 306 E HA 0.517 4.867 4.350 0.000 0.000 0.259 306 E C 1.167 177.701 176.600 -0.109 0.000 1.110 306 E CA 0.654 56.964 56.400 -0.151 0.000 0.929 306 E CB 0.399 30.013 29.700 -0.144 0.000 0.971 306 E HN 0.414 nan 8.360 nan 0.000 0.438 307 G N 1.389 110.180 108.800 -0.015 0.000 2.489 307 G HA2 0.100 4.060 3.960 0.000 0.000 0.271 307 G HA3 0.100 4.060 3.960 0.000 0.000 0.271 307 G C -1.468 173.441 174.900 0.015 0.000 1.427 307 G CA -0.641 44.496 45.100 0.061 0.000 1.057 307 G HN 0.440 nan 8.290 nan 0.000 0.532 308 P HA -0.089 nan 4.420 nan 0.000 0.216 308 P C 1.871 179.231 177.300 0.100 0.000 1.153 308 P CA 0.893 64.064 63.100 0.119 0.000 0.848 308 P CB 0.189 31.884 31.700 -0.008 0.000 0.787 309 I N 0.445 120.996 120.570 -0.032 0.000 2.142 309 I HA -0.121 4.049 4.170 0.000 0.000 0.240 309 I C 2.747 178.896 176.117 0.053 0.000 1.078 309 I CA 2.008 63.327 61.300 0.031 0.000 1.343 309 I CB -2.118 35.917 38.000 0.060 0.000 1.046 309 I HN 0.023 nan 8.210 nan 0.000 0.405 310 G N -0.019 108.800 108.800 0.032 0.000 2.418 310 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 310 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 310 G C 1.653 176.522 174.900 -0.053 0.000 1.158 310 G CA 1.359 46.452 45.100 -0.012 0.000 0.771 310 G HN 0.335 nan 8.290 nan 0.000 0.545 311 T N 1.453 115.959 114.554 -0.080 0.000 2.821 311 T HA 0.073 4.423 4.350 0.000 0.000 0.267 311 T C 2.768 177.408 174.700 -0.099 0.000 1.046 311 T CA 1.333 63.337 62.100 -0.160 0.000 1.139 311 T CB -0.238 68.449 68.868 -0.301 0.000 0.871 311 T HN 0.368 nan 8.240 nan 0.000 0.454 312 A N 1.227 124.068 122.820 0.035 0.000 1.968 312 A HA 0.294 4.614 4.320 0.000 0.000 0.217 312 A C 2.595 180.217 177.584 0.065 0.000 1.169 312 A CA 1.518 53.633 52.037 0.130 0.000 0.638 312 A CB -0.879 18.257 19.000 0.227 0.000 0.812 312 A HN 0.485 nan 8.150 nan 0.000 0.446 313 A N -0.657 122.186 122.820 0.039 0.000 1.930 313 A HA -0.032 4.288 4.320 0.000 0.000 0.217 313 A C 2.385 179.982 177.584 0.022 0.000 1.175 313 A CA 1.929 53.981 52.037 0.026 0.000 0.627 313 A CB -0.687 18.318 19.000 0.008 0.000 0.815 313 A HN 0.417 nan 8.150 nan 0.000 0.443 314 S N -0.413 115.281 115.700 -0.011 0.000 2.428 314 S HA 0.043 4.513 4.470 0.000 0.000 0.230 314 S C 1.701 176.333 174.600 0.054 0.000 1.014 314 S CA 0.901 59.102 58.200 0.002 0.000 0.957 314 S CB -0.295 62.857 63.200 -0.080 0.000 0.784 314 S HN 0.502 nan 8.310 nan 0.000 0.499 315 L N 1.119 122.349 121.223 0.011 0.000 2.179 315 L HA -0.041 4.300 4.340 0.000 0.000 0.208 315 L C 2.631 179.515 176.870 0.023 0.000 1.096 315 L CA 0.749 55.591 54.840 0.003 0.000 0.779 315 L CB -0.329 41.720 42.059 -0.017 0.000 0.922 315 L HN 0.238 nan 8.230 nan 0.000 0.443 316 Q N -0.703 119.123 119.800 0.042 0.000 2.119 316 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 316 Q C 2.115 178.127 176.000 0.020 0.000 0.972 316 Q CA 1.587 57.405 55.803 0.025 0.000 0.847 316 Q CB -0.290 28.468 28.738 0.033 0.000 0.903 316 Q HN 0.449 nan 8.270 nan 0.000 0.433 317 F N 1.265 121.178 119.950 -0.061 0.000 2.113 317 F HA -0.135 4.392 4.527 0.000 0.000 0.297 317 F C 2.223 177.994 175.800 -0.049 0.000 1.103 317 F CA 1.422 59.384 58.000 -0.062 0.000 1.248 317 F CB -0.188 38.772 39.000 -0.067 0.000 0.999 317 F HN 0.038 nan 8.300 nan 0.000 0.475 318 A N 0.386 123.217 122.820 0.019 0.000 1.972 318 A HA -0.091 4.229 4.320 0.000 0.000 0.219 318 A C 2.313 179.818 177.584 -0.132 0.000 1.169 318 A CA 1.601 53.599 52.037 -0.065 0.000 0.635 318 A CB -1.508 17.494 19.000 0.004 0.000 0.810 318 A HN 0.516 nan 8.150 nan 0.000 0.446 319 A N 0.012 122.770 122.820 -0.103 0.000 2.015 319 A HA -0.019 4.301 4.320 0.000 0.000 0.219 319 A C 2.251 179.757 177.584 -0.131 0.000 1.163 319 A CA 2.056 54.037 52.037 -0.094 0.000 0.646 319 A CB -0.550 18.413 19.000 -0.061 0.000 0.806 319 A HN 1.033 nan 8.150 nan 0.000 0.448 320 S N -2.249 113.330 115.700 -0.202 0.000 2.539 320 S HA 0.177 4.647 4.470 0.000 0.000 0.221 320 S C 0.233 174.652 174.600 -0.302 0.000 0.987 320 S CA 0.185 58.255 58.200 -0.217 0.000 0.929 320 S CB -0.017 63.066 63.200 -0.196 0.000 0.832 320 S HN 0.188 nan 8.310 nan 0.000 0.492 321 T N 2.857 117.171 114.554 -0.401 0.000 2.893 321 T HA 0.369 4.719 4.350 0.000 0.000 0.324 321 T C 0.615 175.192 174.700 -0.206 0.000 1.082 321 T CA -0.713 61.139 62.100 -0.412 0.000 0.983 321 T CB 1.526 69.900 68.868 -0.824 0.000 1.005 321 T HN -0.009 nan 8.240 nan 0.000 0.475 322 K N 2.838 123.160 120.400 -0.131 0.000 2.147 322 K HA -0.027 4.293 4.320 0.000 0.000 0.205 322 K C 2.101 178.680 176.600 -0.034 0.000 1.049 322 K CA 1.013 57.259 56.287 -0.068 0.000 0.936 322 K CB -0.351 32.119 32.500 -0.050 0.000 0.722 322 K HN 0.657 nan 8.250 nan 0.000 0.446 323 A N 0.941 123.743 122.820 -0.030 0.000 2.172 323 A HA -0.035 4.285 4.320 0.000 0.000 0.216 323 A C 0.922 178.538 177.584 0.054 0.000 1.154 323 A CA 0.314 52.361 52.037 0.017 0.000 0.701 323 A CB -0.237 18.780 19.000 0.029 0.000 0.789 323 A HN 0.149 nan 8.150 nan 0.000 0.465 324 I N 2.083 122.675 120.570 0.036 0.000 2.293 324 I HA 0.022 4.192 4.170 0.000 0.000 0.299 324 I C 0.882 177.043 176.117 0.073 0.000 1.153 324 I CA 0.552 61.900 61.300 0.080 0.000 1.302 324 I CB -0.339 37.691 38.000 0.049 0.000 1.460 324 I HN 0.348 nan 8.210 nan 0.000 0.552 325 S N 4.272 120.043 115.700 0.119 0.000 2.554 325 S HA 0.066 4.536 4.470 0.000 0.000 0.226 325 S C 0.490 175.227 174.600 0.228 0.000 0.980 325 S CA -0.177 58.099 58.200 0.128 0.000 0.939 325 S CB -0.036 63.225 63.200 0.102 0.000 0.832 325 S HN 0.543 nan 8.310 nan 0.000 0.486 326 Y N 2.620 122.977 120.300 0.095 0.000 2.634 326 Y HA 0.482 5.032 4.550 0.000 0.000 0.292 326 Y C 0.893 176.924 175.900 0.218 0.000 0.996 326 Y CA -0.390 57.800 58.100 0.150 0.000 1.165 326 Y CB 0.001 38.570 38.460 0.182 0.000 1.194 326 Y HN 0.437 nan 8.280 nan 0.000 0.585 327 G N 1.273 110.074 108.800 0.002 0.000 2.633 327 G HA2 -0.127 3.833 3.960 0.000 0.000 0.263 327 G HA3 -0.127 3.833 3.960 0.000 0.000 0.263 327 G C -0.019 174.732 174.900 -0.248 0.000 1.310 327 G CA 0.209 45.249 45.100 -0.101 0.000 0.914 327 G HN 1.036 nan 8.290 nan 0.000 0.569 328 T N -3.688 110.672 114.554 -0.323 0.000 2.681 328 T HA 0.741 5.091 4.350 0.000 0.000 0.296 328 T C -0.054 174.481 174.700 -0.275 0.000 1.157 328 T CA 0.440 62.213 62.100 -0.545 0.000 1.025 328 T CB 1.944 70.666 68.868 -0.243 0.000 1.441 328 T HN 1.674 nan 8.240 nan 0.000 0.504 329 E N 0.451 120.561 120.200 -0.149 0.000 3.521 329 E HA 0.315 4.665 4.350 0.000 0.000 0.183 329 E C -0.426 176.165 176.600 -0.015 0.000 0.981 329 E CA -0.509 55.988 56.400 0.162 0.000 1.349 329 E CB -0.118 29.782 29.700 0.333 0.000 1.102 329 E HN 0.472 nan 8.360 nan 0.000 0.449 330 L N 2.413 123.598 121.223 -0.065 0.000 2.391 330 L HA 0.253 4.593 4.340 0.000 0.000 0.249 330 L C -0.030 176.812 176.870 -0.047 0.000 1.308 330 L CA -0.338 54.398 54.840 -0.173 0.000 1.209 330 L CB -0.679 41.292 42.059 -0.147 0.000 1.401 330 L HN 0.427 nan 8.230 nan 0.000 0.416 331 F N -2.194 117.715 119.950 -0.069 0.000 2.682 331 F HA 0.414 4.941 4.527 0.000 0.000 0.308 331 F C 1.752 177.448 175.800 -0.174 0.000 1.093 331 F CA -0.399 57.528 58.000 -0.122 0.000 1.244 331 F CB -0.742 38.223 39.000 -0.059 0.000 1.052 331 F HN 0.172 nan 8.300 nan 0.000 0.573 332 G N 2.600 111.066 108.800 -0.557 0.000 2.732 332 G HA2 -0.322 3.638 3.960 0.000 0.000 0.222 332 G HA3 -0.322 3.638 3.960 0.000 0.000 0.222 332 G C -0.518 174.307 174.900 -0.125 0.000 1.203 332 G CA 1.700 46.574 45.100 -0.378 0.000 0.780 332 G HN 0.312 nan 8.290 nan 0.000 0.621 333 P HA -0.150 nan 4.420 nan 0.000 0.218 333 P C 1.942 179.272 177.300 0.049 0.000 1.152 333 P CA 1.696 64.816 63.100 0.032 0.000 0.857 333 P CB -0.115 31.641 31.700 0.094 0.000 0.787 334 Q N -1.565 118.224 119.800 -0.019 0.000 2.224 334 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 334 Q C 1.972 178.022 176.000 0.084 0.000 0.970 334 Q CA 0.774 56.546 55.803 -0.051 0.000 0.865 334 Q CB -0.609 27.963 28.738 -0.278 0.000 0.922 334 Q HN 0.215 nan 8.270 nan 0.000 0.445 335 L N 0.493 121.796 121.223 0.132 0.000 2.291 335 L HA 0.023 4.363 4.340 0.000 0.000 0.214 335 L C 0.517 177.399 176.870 0.020 0.000 1.120 335 L CA 0.887 55.776 54.840 0.081 0.000 0.799 335 L CB -0.039 42.000 42.059 -0.034 0.000 0.925 335 L HN 0.045 nan 8.230 nan 0.000 0.446 336 L N 0.196 121.428 121.223 0.015 0.000 2.426 336 L HA 0.043 4.383 4.340 0.000 0.000 0.271 336 L C 1.487 178.377 176.870 0.032 0.000 1.169 336 L CA 0.131 54.973 54.840 0.004 0.000 0.836 336 L CB 0.377 42.441 42.059 0.009 0.000 1.112 336 L HN 0.046 nan 8.230 nan 0.000 0.465 337 K N 0.665 121.082 120.400 0.029 0.000 2.365 337 K HA -0.024 4.297 4.320 0.000 0.000 0.197 337 K C -0.077 176.573 176.600 0.084 0.000 1.042 337 K CA 0.628 56.951 56.287 0.061 0.000 0.987 337 K CB 0.345 32.887 32.500 0.070 0.000 0.779 337 K HN 0.699 nan 8.250 nan 0.000 0.484 338 D N -1.790 118.649 120.400 0.065 0.000 2.615 338 D HA 0.207 4.847 4.640 0.000 0.000 0.267 338 D C -1.222 175.132 176.300 0.090 0.000 1.236 338 D CA -0.511 53.556 54.000 0.112 0.000 0.839 338 D CB 2.034 42.969 40.800 0.225 0.000 1.380 338 D HN -0.050 nan 8.370 nan 0.000 0.433 339 T N -0.964 113.689 114.554 0.165 0.000 2.645 339 T HA 0.624 4.974 4.350 0.000 0.000 0.273 339 T C -1.314 173.603 174.700 0.362 0.000 0.960 339 T CA -0.356 61.870 62.100 0.208 0.000 1.051 339 T CB 0.555 69.482 68.868 0.098 0.000 1.366 339 T HN 0.496 nan 8.240 nan 0.000 0.536 340 Y N -0.009 120.327 120.300 0.061 0.000 3.023 340 Y HA 0.619 5.169 4.550 0.000 0.000 0.233 340 Y C -0.243 175.660 175.900 0.005 0.000 0.994 340 Y CA -0.789 57.351 58.100 0.067 0.000 1.141 340 Y CB -1.065 37.449 38.460 0.089 0.000 1.242 340 Y HN 0.338 nan 8.280 nan 0.000 0.667 341 I N -0.173 120.268 120.570 -0.215 0.000 4.147 341 I HA 0.315 4.485 4.170 0.000 0.000 0.329 341 I C 1.258 177.280 176.117 -0.160 0.000 1.424 341 I CA -0.194 60.948 61.300 -0.264 0.000 1.127 341 I CB 0.425 38.221 38.000 -0.340 0.000 1.128 341 I HN 0.219 nan 8.210 nan 0.000 0.417 342 V N -0.952 118.911 119.914 -0.084 0.000 0.614 342 V HA -0.474 3.646 4.120 0.000 0.000 0.092 342 V C 0.931 176.971 176.094 -0.090 0.000 1.640 342 V CA 2.160 64.421 62.300 -0.064 0.000 3.331 342 V CB -1.605 30.183 31.823 -0.059 0.000 0.607 342 V HN 0.491 nan 8.190 nan 0.000 0.622 343 Q N 1.146 120.859 119.800 -0.146 0.000 2.407 343 Q HA 0.581 4.921 4.340 0.000 0.000 0.214 343 Q C -0.032 175.831 176.000 -0.228 0.000 1.043 343 Q CA 0.329 56.026 55.803 -0.177 0.000 0.983 343 Q CB 0.561 29.166 28.738 -0.221 0.000 1.211 343 Q HN 0.715 nan 8.270 nan 0.000 0.564 344 E N 0.013 120.093 120.200 -0.201 0.000 2.256 344 E HA 0.377 4.727 4.350 0.000 0.000 0.267 344 E C -1.060 175.418 176.600 -0.204 0.000 0.892 344 E CA -0.606 55.707 56.400 -0.145 0.000 0.775 344 E CB 1.177 30.877 29.700 0.001 0.000 1.207 344 E HN 0.285 nan 8.360 nan 0.000 0.420 345 F N 1.217 121.183 119.950 0.026 0.000 2.380 345 F HA 0.157 4.685 4.527 0.000 0.000 0.325 345 F C 0.778 176.539 175.800 -0.064 0.000 1.136 345 F CA -0.210 57.749 58.000 -0.068 0.000 1.171 345 F CB 0.760 39.695 39.000 -0.109 0.000 1.230 345 F HN 0.275 nan 8.300 nan 0.000 0.554 346 E N 1.962 122.174 120.200 0.019 0.000 2.063 346 E HA 0.189 4.539 4.350 0.000 0.000 0.265 346 E C -1.660 174.899 176.600 -0.068 0.000 0.919 346 E CA -0.441 55.972 56.400 0.022 0.000 0.756 346 E CB 0.676 30.380 29.700 0.008 0.000 1.120 346 E HN 0.446 nan 8.360 nan 0.000 0.414 347 Y N 3.399 123.809 120.300 0.183 0.000 2.434 347 Y HA 0.229 4.780 4.550 0.000 0.000 0.341 347 Y C 0.210 176.249 175.900 0.231 0.000 0.965 347 Y CA -0.636 57.579 58.100 0.190 0.000 1.205 347 Y CB 0.902 39.472 38.460 0.183 0.000 1.121 347 Y HN 0.336 nan 8.280 nan 0.000 0.507 348 K N 1.019 121.571 120.400 0.254 0.000 2.527 348 K HA 0.401 4.721 4.320 0.000 0.000 0.260 348 K C -1.065 175.605 176.600 0.116 0.000 0.937 348 K CA -0.971 55.417 56.287 0.168 0.000 0.826 348 K CB 1.846 34.399 32.500 0.089 0.000 1.359 348 K HN 0.411 nan 8.250 nan 0.000 0.434 349 D N 1.262 121.712 120.400 0.084 0.000 2.751 349 D HA -0.202 4.438 4.640 0.000 0.000 0.233 349 D C 0.754 177.092 176.300 0.063 0.000 1.149 349 D CA 1.929 55.962 54.000 0.056 0.000 0.682 349 D CB -1.264 39.556 40.800 0.033 0.000 1.068 349 D HN 1.209 nan 8.370 nan 0.000 0.429 350 G N -0.447 108.410 108.800 0.096 0.000 2.148 350 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 350 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 350 G C 0.250 175.197 174.900 0.078 0.000 0.981 350 G CA 1.015 46.156 45.100 0.070 0.000 0.670 350 G HN 0.547 nan 8.290 nan 0.000 0.528 351 Q N -1.728 118.134 119.800 0.105 0.000 2.668 351 Q HA 0.804 5.144 4.340 0.000 0.000 0.298 351 Q C -1.117 174.925 176.000 0.070 0.000 1.071 351 Q CA -0.846 55.001 55.803 0.072 0.000 0.789 351 Q CB 2.908 31.662 28.738 0.026 0.000 1.497 351 Q HN 0.628 nan 8.270 nan 0.000 0.460 352 V N -0.213 119.675 119.914 -0.043 0.000 2.777 352 V HA 0.739 4.859 4.120 0.000 0.000 0.306 352 V C -1.575 174.433 176.094 -0.144 0.000 1.112 352 V CA -0.418 61.740 62.300 -0.237 0.000 0.917 352 V CB 1.741 33.231 31.823 -0.554 0.000 1.018 352 V HN 0.904 nan 8.190 nan 0.000 0.426 353 A N 6.211 128.961 122.820 -0.116 0.000 2.340 353 A HA 0.740 5.060 4.320 0.000 0.000 0.268 353 A C -0.297 177.268 177.584 -0.032 0.000 1.100 353 A CA -0.379 51.624 52.037 -0.056 0.000 0.803 353 A CB 0.322 19.301 19.000 -0.035 0.000 1.043 353 A HN 0.826 nan 8.150 nan 0.000 0.488 354 I N 2.405 122.964 120.570 -0.020 0.000 2.588 354 I HA 0.190 4.360 4.170 0.000 0.000 0.283 354 I C -1.938 174.190 176.117 0.018 0.000 1.119 354 I CA -1.597 59.704 61.300 0.002 0.000 1.419 354 I CB 0.447 38.440 38.000 -0.012 0.000 1.394 354 I HN 0.367 nan 8.210 nan 0.000 0.562 355 P HA 0.053 nan 4.420 nan 0.000 0.264 355 P C -0.860 176.437 177.300 -0.006 0.000 1.229 355 P CA -0.160 62.952 63.100 0.021 0.000 0.780 355 P CB 0.222 31.955 31.700 0.056 0.000 0.808 356 Q N 2.412 122.199 119.800 -0.023 0.000 2.299 356 Q HA 0.588 4.928 4.340 0.000 0.000 0.246 356 Q C 0.902 176.886 176.000 -0.026 0.000 0.935 356 Q CA 0.334 56.123 55.803 -0.023 0.000 0.887 356 Q CB 1.316 30.039 28.738 -0.025 0.000 1.223 356 Q HN 0.720 nan 8.270 nan 0.000 0.439 357 G N 2.103 110.891 108.800 -0.020 0.000 2.392 357 G HA2 -0.066 3.894 3.960 0.000 0.000 0.677 357 G HA3 -0.066 3.894 3.960 0.000 0.000 0.677 357 G C -2.931 171.964 174.900 -0.008 0.000 1.334 357 G CA -1.033 44.057 45.100 -0.017 0.000 0.961 357 G HN 0.454 nan 8.290 nan 0.000 0.616 358 P HA 0.408 nan 4.420 nan 0.000 0.270 358 P C 1.364 178.676 177.300 0.019 0.000 1.227 358 P CA 1.694 64.797 63.100 0.005 0.000 0.788 358 P CB 0.371 32.077 31.700 0.009 0.000 0.926 359 G N 0.981 109.799 108.800 0.030 0.000 2.594 359 G HA2 -0.307 3.653 3.960 0.000 0.000 0.297 359 G HA3 -0.307 3.653 3.960 0.000 0.000 0.297 359 G C 0.729 175.660 174.900 0.053 0.000 1.273 359 G CA 0.189 45.322 45.100 0.054 0.000 0.974 359 G HN 0.473 nan 8.290 nan 0.000 0.552 360 L N 2.255 123.519 121.223 0.067 0.000 2.456 360 L HA 0.219 4.559 4.340 0.000 0.000 0.224 360 L C 2.701 179.597 176.870 0.043 0.000 1.148 360 L CA 2.456 57.334 54.840 0.065 0.000 0.825 360 L CB -1.587 40.522 42.059 0.083 0.000 0.937 360 L HN 2.277 nan 8.230 nan 0.000 0.450 361 G N -0.725 108.087 108.800 0.020 0.000 2.131 361 G HA2 -0.194 3.766 3.960 0.000 0.000 0.223 361 G HA3 -0.194 3.766 3.960 0.000 0.000 0.223 361 G C 0.053 174.921 174.900 -0.054 0.000 0.990 361 G CA 0.232 45.326 45.100 -0.010 0.000 0.671 361 G HN 0.233 nan 8.290 nan 0.000 0.521 362 V N 0.405 120.291 119.914 -0.045 0.000 2.924 362 V HA 0.568 4.688 4.120 0.000 0.000 0.300 362 V C -1.457 174.605 176.094 -0.054 0.000 1.227 362 V CA -0.468 61.768 62.300 -0.107 0.000 0.954 362 V CB 2.055 33.758 31.823 -0.200 0.000 1.055 362 V HN 0.343 nan 8.190 nan 0.000 0.429 363 D N 3.797 124.158 120.400 -0.065 0.000 2.217 363 D HA 0.595 5.235 4.640 0.000 0.000 0.248 363 D C -0.097 176.154 176.300 -0.081 0.000 1.008 363 D CA -0.433 53.554 54.000 -0.021 0.000 0.914 363 D CB 2.037 42.840 40.800 0.006 0.000 1.182 363 D HN 0.591 nan 8.370 nan 0.000 0.451 364 V N -1.165 118.690 119.914 -0.098 0.000 2.785 364 V HA 0.424 4.544 4.120 0.000 0.000 0.300 364 V C -0.004 176.062 176.094 -0.046 0.000 1.062 364 V CA -0.520 61.681 62.300 -0.164 0.000 1.029 364 V CB 1.608 33.182 31.823 -0.414 0.000 1.024 364 V HN 0.556 nan 8.190 nan 0.000 0.477 368 K N 1.440 121.930 120.400 0.151 0.000 2.211 368 K HA 0.042 4.362 4.320 0.000 0.000 0.203 368 K C 2.030 178.826 176.600 0.327 0.000 1.050 368 K CA 0.741 57.191 56.287 0.270 0.000 0.945 368 K CB 0.459 33.168 32.500 0.347 0.000 0.732 368 K HN -0.032 nan 8.250 nan 0.000 0.451 369 V N 1.875 121.920 119.914 0.217 0.000 2.307 369 V HA -0.254 3.866 4.120 0.000 0.000 0.245 369 V C 1.603 177.752 176.094 0.091 0.000 1.045 369 V CA 1.814 64.180 62.300 0.110 0.000 1.024 369 V CB -0.562 31.314 31.823 0.088 0.000 0.651 369 V HN 0.381 nan 8.190 nan 0.000 0.449 370 N N -0.592 118.170 118.700 0.103 0.000 2.188 370 N HA -0.183 4.557 4.740 0.000 0.000 0.184 370 N C 1.801 177.353 175.510 0.070 0.000 1.018 370 N CA 1.302 54.398 53.050 0.078 0.000 0.858 370 N CB -0.217 38.318 38.487 0.080 0.000 0.989 370 N HN 0.458 nan 8.380 nan 0.000 0.426 371 F N 0.691 120.584 119.950 -0.094 0.000 2.134 371 F HA -0.149 4.378 4.527 0.000 0.000 0.299 371 F C 1.128 176.735 175.800 -0.321 0.000 1.097 371 F CA 1.328 59.184 58.000 -0.241 0.000 1.264 371 F CB -0.232 38.540 39.000 -0.379 0.000 1.001 371 F HN 0.063 nan 8.300 nan 0.000 0.479 372 Y N 0.061 120.295 120.300 -0.110 0.000 2.466 372 Y HA 0.173 4.723 4.550 0.000 0.000 0.272 372 Y C 1.008 176.802 175.900 -0.177 0.000 1.169 372 Y CA -0.075 57.890 58.100 -0.226 0.000 1.285 372 Y CB -0.996 37.375 38.460 -0.148 0.000 1.078 372 Y HN -0.249 nan 8.280 nan 0.000 0.523 373 T N 1.902 116.440 114.554 -0.027 0.000 2.916 373 T HA 0.098 4.448 4.350 0.000 0.000 0.303 373 T C 0.660 175.336 174.700 -0.041 0.000 1.025 373 T CA -0.460 61.626 62.100 -0.022 0.000 1.142 373 T CB 0.794 69.658 68.868 -0.007 0.000 0.947 373 T HN 0.251 nan 8.240 nan 0.000 0.544 374 R N 0.000 120.487 120.500 -0.022 0.000 2.786 374 R HA 0.000 4.340 4.340 0.000 0.000 0.208 374 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 374 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 374 R HN 0.000 nan 8.270 nan 0.000 0.535