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 1sva_1_2 DATA FIRST_RESID 14 DATA SEQUENCE PKKPKEPVQV PKLVIKGGIE VLGVKTGVDS FTEVECFLNP QMGNPDEHQK DATA SEQUENCE GLSKSLAAEK QFTDDSPDKE QLPCYSVARI PLPNINEDLT CGNILMWEAV DATA SEQUENCE TVKTEVIGVT AMLNLHSGTQ KTHENGAGKP IQGSNFHFFA VGGEPLELQG DATA SEQUENCE VLANYRTKYP AQTVTPKNAT VDSQQMNTDH KAVLDKDNAY PVECWVPDPS DATA SEQUENCE KNENTRYFGT YTGGENVPPV LHITNTATTV LLDEQGVGPL CKADSLYVSA DATA SEQUENCE VDICGLFTNT SGTQQWKGLP RYFKITLRKR SVKNPYPISF LLSDLINRRT DATA SEQUENCE QRVDGQPMIG MSSQVEEVRV YEDTEELPGD PDMIRYIDEF GQTTTRMQ 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.300 177.300 0.000 0.000 1.155 14 P CA 0.000 63.100 63.100 0.000 0.000 0.800 14 P CB 0.000 31.700 31.700 0.000 0.000 0.726 15 K N 0.673 121.073 120.400 0.001 0.000 2.535 15 K HA 0.652 4.972 4.320 -0.000 0.000 0.250 15 K C -0.801 175.799 176.600 0.001 0.000 0.948 15 K CA -0.753 55.535 56.287 0.001 0.000 0.796 15 K CB 2.048 34.549 32.500 0.000 0.000 1.216 15 K HN -0.169 nan 8.250 nan 0.000 0.432 16 K N 3.500 123.901 120.400 0.001 0.000 2.276 16 K HA 0.249 4.569 4.320 -0.000 0.000 0.285 16 K C -2.124 174.476 176.600 0.002 0.000 1.062 16 K CA -1.701 54.587 56.287 0.001 0.000 0.918 16 K CB 0.649 33.150 32.500 0.001 0.000 1.055 16 K HN 0.650 nan 8.250 nan 0.000 0.477 17 P HA 0.023 nan 4.420 nan 0.000 0.263 17 P C -0.598 176.703 177.300 0.002 0.000 1.247 17 P CA -0.169 62.932 63.100 0.002 0.000 0.876 17 P CB 0.134 31.835 31.700 0.002 0.000 0.928 18 K N 1.842 122.244 120.400 0.002 0.000 2.606 18 K HA -0.098 4.222 4.320 -0.000 0.000 0.279 18 K C 0.615 177.217 176.600 0.004 0.000 0.961 18 K CA 0.402 56.691 56.287 0.003 0.000 1.002 18 K CB 0.336 32.838 32.500 0.003 0.000 0.871 18 K HN 0.469 nan 8.250 nan 0.000 0.508 19 E N 1.623 121.826 120.200 0.004 0.000 2.283 19 E HA 0.133 4.483 4.350 -0.000 0.000 0.278 19 E C -2.114 174.489 176.600 0.006 0.000 1.027 19 E CA -2.020 54.383 56.400 0.005 0.000 0.843 19 E CB 0.708 30.411 29.700 0.005 0.000 1.062 19 E HN 0.283 nan 8.360 nan 0.000 0.401 20 P HA 0.012 nan 4.420 nan 0.000 0.272 20 P C -1.069 176.237 177.300 0.009 0.000 1.230 20 P CA -0.429 62.675 63.100 0.008 0.000 0.788 20 P CB 0.533 32.238 31.700 0.008 0.000 0.949 21 V N 1.187 121.107 119.914 0.010 0.000 2.963 21 V HA 0.054 4.174 4.120 -0.000 0.000 0.306 21 V C 0.461 176.564 176.094 0.016 0.000 1.077 21 V CA -0.050 62.257 62.300 0.012 0.000 1.124 21 V CB 0.256 32.087 31.823 0.013 0.000 0.987 21 V HN 0.463 nan 8.190 nan 0.000 0.487 22 Q N 2.304 122.115 119.800 0.018 0.000 2.303 22 Q HA 0.560 4.900 4.340 -0.000 0.000 0.257 22 Q C -0.611 175.407 176.000 0.030 0.000 0.941 22 Q CA -0.139 55.677 55.803 0.023 0.000 0.931 22 Q CB 1.530 30.281 28.738 0.022 0.000 1.215 22 Q HN 0.840 nan 8.270 nan 0.000 0.437 23 V N 1.912 121.847 119.914 0.035 0.000 3.113 23 V HA 0.817 4.937 4.120 -0.000 0.000 0.316 23 V C -2.289 173.844 176.094 0.064 0.000 1.125 23 V CA -2.086 60.243 62.300 0.049 0.000 1.026 23 V CB 1.491 33.341 31.823 0.045 0.000 1.080 23 V HN 0.850 nan 8.190 nan 0.000 0.444 24 P HA 0.111 nan 4.420 nan 0.000 0.264 24 P C -0.785 176.550 177.300 0.058 0.000 1.193 24 P CA -0.016 63.159 63.100 0.124 0.000 0.763 24 P CB 0.448 32.298 31.700 0.250 0.000 0.810 25 K N 3.917 124.339 120.400 0.036 0.000 2.316 25 K HA 0.154 4.474 4.320 -0.000 0.000 0.289 25 K C -0.335 176.244 176.600 -0.036 0.000 1.070 25 K CA -0.708 55.581 56.287 0.004 0.000 0.928 25 K CB 0.228 32.733 32.500 0.009 0.000 1.039 25 K HN 0.388 nan 8.250 nan 0.000 0.480 26 L N 5.704 126.904 121.223 -0.039 0.000 2.319 26 L HA 0.081 4.421 4.340 -0.000 0.000 0.280 26 L C 0.375 177.214 176.870 -0.052 0.000 1.099 26 L CA 0.225 55.025 54.840 -0.067 0.000 0.828 26 L CB 1.468 43.498 42.059 -0.049 0.000 1.150 26 L HN 0.592 nan 8.230 nan 0.000 0.442 27 V N 6.089 125.964 119.914 -0.067 0.000 2.685 27 V HA 0.266 4.386 4.120 -0.000 0.000 0.244 27 V C 0.666 176.737 176.094 -0.038 0.000 1.054 27 V CA 1.094 63.367 62.300 -0.045 0.000 1.076 27 V CB 0.010 31.805 31.823 -0.048 0.000 0.725 27 V HN 0.777 nan 8.190 nan 0.000 0.467 28 I N 0.282 120.822 120.570 -0.049 0.000 2.746 28 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 28 I C -1.613 174.477 176.117 -0.044 0.000 1.600 28 I CA -0.698 60.579 61.300 -0.037 0.000 1.019 28 I CB 1.661 39.644 38.000 -0.028 0.000 1.426 28 I HN 0.182 nan 8.210 nan 0.000 0.460 29 K N 6.079 126.460 120.400 -0.033 0.000 2.328 29 K HA 1.003 5.323 4.320 -0.000 0.000 0.246 29 K C -0.564 176.022 176.600 -0.024 0.000 0.955 29 K CA -0.230 56.038 56.287 -0.031 0.000 0.817 29 K CB 2.618 35.105 32.500 -0.022 0.000 1.208 29 K HN 0.956 nan 8.250 nan 0.000 0.432 30 G N 0.391 109.177 108.800 -0.024 0.000 2.351 30 G HA2 0.327 4.287 3.960 -0.000 0.000 0.279 30 G HA3 0.327 4.287 3.960 -0.000 0.000 0.279 30 G C -0.643 174.242 174.900 -0.025 0.000 1.297 30 G CA -0.558 44.530 45.100 -0.019 0.000 0.886 30 G HN 0.804 nan 8.290 nan 0.000 0.493 31 G N -1.094 107.692 108.800 -0.024 0.000 2.588 31 G HA2 0.499 4.459 3.960 -0.000 0.000 0.278 31 G HA3 0.499 4.459 3.960 -0.000 0.000 0.278 31 G C 1.229 176.099 174.900 -0.049 0.000 1.307 31 G CA 0.368 45.449 45.100 -0.031 0.000 1.016 31 G HN 1.110 nan 8.290 nan 0.000 0.503 32 I N 0.028 120.561 120.570 -0.062 0.000 2.315 32 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 32 I C 2.492 178.566 176.117 -0.072 0.000 1.125 32 I CA 1.602 62.851 61.300 -0.085 0.000 1.392 32 I CB -0.510 37.427 38.000 -0.104 0.000 1.065 32 I HN 0.588 nan 8.210 nan 0.000 0.424 33 E N 0.081 120.251 120.200 -0.051 0.000 2.130 33 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 33 E C 2.237 178.819 176.600 -0.030 0.000 0.998 33 E CA 1.592 57.971 56.400 -0.036 0.000 0.806 33 E CB -1.252 28.432 29.700 -0.026 0.000 0.738 33 E HN 0.392 nan 8.360 nan 0.000 0.459 34 V N 1.292 121.186 119.914 -0.033 0.000 2.453 34 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 34 V C 2.256 178.335 176.094 -0.024 0.000 1.068 34 V CA 1.511 63.795 62.300 -0.027 0.000 1.070 34 V CB -0.556 31.247 31.823 -0.033 0.000 0.664 34 V HN 0.309 nan 8.190 nan 0.000 0.461 35 L N 0.593 121.789 121.223 -0.044 0.000 2.151 35 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 35 L C 2.243 179.132 176.870 0.031 0.000 1.084 35 L CA 1.743 56.557 54.840 -0.044 0.000 0.764 35 L CB -0.750 41.240 42.059 -0.115 0.000 0.891 35 L HN 0.526 nan 8.230 nan 0.000 0.435 36 G N -0.860 107.953 108.800 0.022 0.000 2.882 36 G HA2 0.025 3.985 3.960 -0.000 0.000 0.206 36 G HA3 0.025 3.985 3.960 -0.000 0.000 0.206 36 G C 0.588 175.516 174.900 0.046 0.000 1.155 36 G CA -0.217 44.911 45.100 0.046 0.000 0.800 36 G HN 0.151 nan 8.290 nan 0.000 0.524 37 V N 0.592 120.530 119.914 0.040 0.000 2.673 37 V HA 0.042 4.162 4.120 -0.000 0.000 0.303 37 V C 0.643 176.763 176.094 0.043 0.000 1.046 37 V CA -0.087 62.231 62.300 0.031 0.000 1.126 37 V CB 1.052 32.887 31.823 0.019 0.000 0.934 37 V HN 0.215 nan 8.190 nan 0.000 0.487 38 K N 4.166 124.583 120.400 0.028 0.000 2.167 38 K HA 0.219 4.539 4.320 -0.000 0.000 0.275 38 K C 0.484 177.096 176.600 0.019 0.000 1.103 38 K CA -0.107 56.194 56.287 0.023 0.000 0.963 38 K CB 0.141 32.648 32.500 0.012 0.000 1.243 38 K HN 0.947 nan 8.250 nan 0.000 0.407 39 T N -1.169 113.401 114.554 0.027 0.000 2.923 39 T HA 0.504 4.854 4.350 -0.000 0.000 0.281 39 T C 0.845 175.549 174.700 0.007 0.000 0.995 39 T CA -1.005 61.108 62.100 0.022 0.000 0.985 39 T CB 1.662 70.557 68.868 0.045 0.000 1.114 39 T HN 0.390 nan 8.240 nan 0.000 0.548 40 G N -0.556 108.249 108.800 0.010 0.000 2.525 40 G HA2 0.412 4.372 3.960 -0.000 0.000 0.287 40 G HA3 0.412 4.372 3.960 -0.000 0.000 0.287 40 G C 0.914 175.807 174.900 -0.012 0.000 1.350 40 G CA -0.627 44.473 45.100 -0.001 0.000 1.039 40 G HN 0.616 nan 8.290 nan 0.000 0.513 41 V N 0.117 120.020 119.914 -0.018 0.000 2.626 41 V HA -0.062 4.058 4.120 -0.000 0.000 0.252 41 V C 1.457 177.549 176.094 -0.004 0.000 1.067 41 V CA 1.738 64.018 62.300 -0.034 0.000 1.081 41 V CB -0.233 31.571 31.823 -0.032 0.000 0.686 41 V HN 0.557 nan 8.190 nan 0.000 0.468 42 D N -0.153 120.266 120.400 0.033 0.000 2.388 42 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 42 D C 1.049 177.452 176.300 0.170 0.000 1.133 42 D CA 0.284 54.329 54.000 0.076 0.000 0.831 42 D CB 0.439 41.276 40.800 0.062 0.000 0.962 42 D HN 0.574 nan 8.370 nan 0.000 0.502 43 S N 0.216 116.015 115.700 0.166 0.000 2.694 43 S HA 0.724 5.194 4.470 -0.000 0.000 0.278 43 S C -0.140 174.726 174.600 0.443 0.000 1.152 43 S CA -0.588 57.759 58.200 0.246 0.000 1.010 43 S CB 1.244 64.504 63.200 0.101 0.000 1.104 43 S HN 0.152 nan 8.310 nan 0.000 0.547 44 F N -2.884 117.145 119.950 0.132 0.000 2.900 44 F HA 0.730 5.257 4.527 -0.000 0.000 0.321 44 F C -0.899 174.985 175.800 0.141 0.000 1.160 44 F CA -0.480 57.635 58.000 0.190 0.000 0.890 44 F CB 0.920 40.002 39.000 0.136 0.000 1.334 44 F HN 0.946 nan 8.300 nan 0.000 0.459 45 T N -2.282 112.390 114.554 0.198 0.000 2.812 45 T HA 0.727 5.077 4.350 -0.000 0.000 0.294 45 T C -1.582 173.165 174.700 0.079 0.000 1.159 45 T CA -0.885 61.196 62.100 -0.033 0.000 1.008 45 T CB 2.521 71.339 68.868 -0.084 0.000 1.289 45 T HN 0.800 nan 8.240 nan 0.000 0.514 46 E N 0.453 120.649 120.200 -0.006 0.000 2.218 46 E HA 0.580 4.930 4.350 -0.000 0.000 0.263 46 E C -1.361 175.213 176.600 -0.044 0.000 0.879 46 E CA -0.905 55.509 56.400 0.023 0.000 0.762 46 E CB 2.481 32.211 29.700 0.050 0.000 1.166 46 E HN 0.445 nan 8.360 nan 0.000 0.415 47 V N 3.158 123.031 119.914 -0.068 0.000 2.417 47 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 47 V C -0.306 175.719 176.094 -0.116 0.000 1.024 47 V CA -0.593 61.641 62.300 -0.111 0.000 0.861 47 V CB 1.569 33.295 31.823 -0.161 0.000 0.985 47 V HN 0.662 nan 8.190 nan 0.000 0.436 48 E N 3.593 123.721 120.200 -0.120 0.000 2.101 48 E HA 0.399 4.749 4.350 -0.000 0.000 0.260 48 E C -0.247 176.263 176.600 -0.151 0.000 0.897 48 E CA -0.420 55.864 56.400 -0.194 0.000 0.744 48 E CB 1.260 30.892 29.700 -0.112 0.000 1.140 48 E HN 0.933 nan 8.360 nan 0.000 0.419 49 C N 1.978 121.173 119.300 -0.175 0.000 2.621 49 C HA 0.921 5.381 4.460 -0.000 0.000 0.391 49 C C -0.423 174.587 174.990 0.034 0.000 2.609 49 C CA -0.734 58.205 59.018 -0.133 0.000 1.817 49 C CB 0.033 27.638 27.740 -0.225 0.000 2.368 49 C HN 0.740 nan 8.230 nan 0.000 0.422 50 F N -1.892 118.067 119.950 0.015 0.000 2.890 50 F HA 0.712 5.239 4.527 -0.000 0.000 0.326 50 F C -2.385 173.492 175.800 0.128 0.000 1.143 50 F CA -1.508 56.581 58.000 0.147 0.000 0.906 50 F CB 0.162 39.231 39.000 0.116 0.000 1.303 50 F HN 0.665 nan 8.300 nan 0.000 0.447 51 L N 2.888 124.387 121.223 0.460 0.000 2.431 51 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 51 L C -0.785 176.350 176.870 0.442 0.000 0.978 51 L CA -0.970 54.036 54.840 0.275 0.000 0.822 51 L CB 2.194 44.408 42.059 0.258 0.000 1.310 51 L HN 0.658 nan 8.230 nan 0.000 0.409 52 N N 2.642 121.546 118.700 0.341 0.000 2.463 52 N HA 0.481 5.221 4.740 -0.000 0.000 0.270 52 N C -2.487 173.146 175.510 0.204 0.000 1.205 52 N CA -0.975 52.246 53.050 0.284 0.000 0.974 52 N CB 1.280 39.913 38.487 0.242 0.000 1.197 52 N HN 0.356 nan 8.380 nan 0.000 0.504 53 P HA 0.272 nan 4.420 nan 0.000 0.287 53 P C -1.243 176.130 177.300 0.121 0.000 1.279 53 P CA -0.466 62.721 63.100 0.147 0.000 0.867 53 P CB 1.400 33.181 31.700 0.135 0.000 1.127 54 Q N 2.000 121.865 119.800 0.108 0.000 2.607 54 Q HA 0.293 4.633 4.340 -0.000 0.000 0.247 54 Q C 0.421 176.469 176.000 0.080 0.000 1.033 54 Q CA -0.524 55.336 55.803 0.095 0.000 0.769 54 Q CB 1.543 30.341 28.738 0.100 0.000 1.169 54 Q HN 0.398 nan 8.270 nan 0.000 0.508 55 M N -0.728 118.926 119.600 0.090 0.000 2.514 55 M HA 0.170 4.650 4.480 -0.000 0.000 0.258 55 M C 1.107 177.484 176.300 0.128 0.000 1.119 55 M CA 0.934 56.296 55.300 0.104 0.000 1.111 55 M CB 0.104 32.796 32.600 0.154 0.000 1.390 55 M HN 0.718 nan 8.290 nan 0.000 0.475 56 G N -0.466 108.397 108.800 0.105 0.000 3.675 56 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 56 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 56 G C 0.065 175.010 174.900 0.075 0.000 1.086 56 G CA -0.254 44.903 45.100 0.096 0.000 0.894 56 G HN 0.257 nan 8.290 nan 0.000 0.412 57 N N 1.283 120.027 118.700 0.073 0.000 2.671 57 N HA -0.120 4.620 4.740 -0.000 0.000 0.261 57 N C -0.770 174.763 175.510 0.038 0.000 1.053 57 N CA 1.193 54.275 53.050 0.053 0.000 0.732 57 N CB -0.381 38.135 38.487 0.048 0.000 0.887 57 N HN 0.495 nan 8.380 nan 0.000 0.546 58 P HA -0.213 nan 4.420 nan 0.000 0.208 58 P C 0.478 177.788 177.300 0.017 0.000 1.180 58 P CA 1.645 64.761 63.100 0.026 0.000 0.935 58 P CB 0.141 31.853 31.700 0.021 0.000 0.785 59 D N -0.793 119.618 120.400 0.018 0.000 2.569 59 D HA 0.006 4.646 4.640 -0.000 0.000 0.266 59 D C 0.871 177.148 176.300 -0.038 0.000 1.164 59 D CA -0.522 53.484 54.000 0.010 0.000 1.071 59 D CB 0.390 41.230 40.800 0.067 0.000 1.183 59 D HN 0.135 nan 8.370 nan 0.000 0.613 60 E N -0.498 119.614 120.200 -0.146 0.000 2.463 60 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 60 E C 0.061 176.459 176.600 -0.337 0.000 1.083 60 E CA 0.453 56.711 56.400 -0.237 0.000 0.872 60 E CB -0.651 28.880 29.700 -0.281 0.000 0.966 60 E HN 0.597 nan 8.360 nan 0.000 0.491 61 H N -0.238 118.831 119.070 -0.002 0.000 3.241 61 H HA 0.264 4.820 4.556 -0.000 0.000 0.260 61 H C 0.363 175.682 175.328 -0.015 0.000 1.084 61 H CA -0.126 55.917 56.048 -0.007 0.000 1.203 61 H CB 0.781 30.535 29.762 -0.014 0.000 1.524 61 H HN 0.056 nan 8.280 nan 0.000 0.521 62 Q N 1.483 121.332 119.800 0.082 0.000 2.640 62 Q HA 0.168 4.508 4.340 -0.000 0.000 0.389 62 Q C -0.491 175.528 176.000 0.033 0.000 1.012 62 Q CA -0.183 55.641 55.803 0.034 0.000 1.060 62 Q CB 0.614 29.356 28.738 0.006 0.000 1.332 62 Q HN 0.257 nan 8.270 nan 0.000 0.418 63 K N -0.200 120.225 120.400 0.041 0.000 2.298 63 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 63 K C 0.812 177.448 176.600 0.061 0.000 1.032 63 K CA 0.510 56.826 56.287 0.048 0.000 0.958 63 K CB 0.802 33.329 32.500 0.045 0.000 0.978 63 K HN 0.558 nan 8.250 nan 0.000 0.472 64 G N 2.197 111.042 108.800 0.076 0.000 2.141 64 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 64 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 64 G C -0.254 174.712 174.900 0.110 0.000 0.984 64 G CA -0.374 44.782 45.100 0.095 0.000 0.660 64 G HN 0.452 nan 8.290 nan 0.000 0.525 65 L N 0.673 121.953 121.223 0.094 0.000 2.350 65 L HA 0.765 5.105 4.340 -0.000 0.000 0.260 65 L C 0.763 177.707 176.870 0.124 0.000 1.015 65 L CA -0.607 54.295 54.840 0.103 0.000 0.821 65 L CB 2.228 44.301 42.059 0.025 0.000 1.370 65 L HN 0.323 nan 8.230 nan 0.000 0.416 66 S N -0.154 115.647 115.700 0.170 0.000 2.730 66 S HA 0.463 4.933 4.470 -0.000 0.000 0.284 66 S C -0.460 174.195 174.600 0.091 0.000 1.153 66 S CA -0.872 57.441 58.200 0.187 0.000 0.995 66 S CB 1.726 65.148 63.200 0.370 0.000 1.058 66 S HN 0.559 nan 8.310 nan 0.000 0.552 67 K N 0.498 120.944 120.400 0.076 0.000 2.258 67 K HA 0.190 4.510 4.320 -0.000 0.000 0.264 67 K C -0.340 176.258 176.600 -0.003 0.000 1.007 67 K CA -0.296 56.009 56.287 0.029 0.000 0.941 67 K CB 0.241 32.761 32.500 0.033 0.000 0.966 67 K HN 0.684 nan 8.250 nan 0.000 0.480 68 S N 3.228 118.911 115.700 -0.029 0.000 2.673 68 S HA -0.041 4.429 4.470 -0.000 0.000 0.308 68 S C 0.307 174.868 174.600 -0.065 0.000 1.246 68 S CA -0.153 58.014 58.200 -0.055 0.000 1.077 68 S CB -0.211 62.960 63.200 -0.047 0.000 0.814 68 S HN 0.369 nan 8.310 nan 0.000 0.503 69 L N 2.334 123.487 121.223 -0.117 0.000 2.439 69 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 69 L C 0.773 177.585 176.870 -0.097 0.000 1.179 69 L CA -0.567 54.191 54.840 -0.137 0.000 0.828 69 L CB 0.130 42.016 42.059 -0.288 0.000 1.106 69 L HN 0.706 nan 8.230 nan 0.000 0.467 70 A N 1.940 124.717 122.820 -0.072 0.000 2.301 70 A HA 0.690 5.010 4.320 -0.000 0.000 0.312 70 A C 0.252 177.798 177.584 -0.063 0.000 1.182 70 A CA 0.092 52.095 52.037 -0.056 0.000 0.826 70 A CB 1.227 20.204 19.000 -0.040 0.000 1.134 70 A HN 0.900 nan 8.150 nan 0.000 0.501 71 A N 2.009 124.796 122.820 -0.056 0.000 3.909 71 A HA 0.490 4.810 4.320 -0.000 0.000 0.180 71 A C 0.353 177.907 177.584 -0.050 0.000 1.812 71 A CA -0.140 51.865 52.037 -0.053 0.000 1.557 71 A CB -0.595 18.378 19.000 -0.045 0.000 1.216 71 A HN 0.796 nan 8.150 nan 0.000 0.386 72 E N 0.599 120.776 120.200 -0.038 0.000 2.366 72 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 72 E C -0.808 175.770 176.600 -0.037 0.000 1.015 72 E CA 0.569 56.949 56.400 -0.033 0.000 0.906 72 E CB 0.353 30.045 29.700 -0.014 0.000 0.979 72 E HN 0.280 nan 8.360 nan 0.000 0.443 73 K N 2.369 122.738 120.400 -0.050 0.000 2.550 73 K HA 0.109 4.429 4.320 -0.000 0.000 0.252 73 K C -1.162 175.418 176.600 -0.034 0.000 0.943 73 K CA -0.977 55.279 56.287 -0.050 0.000 0.806 73 K CB 1.937 34.390 32.500 -0.079 0.000 1.289 73 K HN 0.285 nan 8.250 nan 0.000 0.435 74 Q N 2.512 122.317 119.800 0.007 0.000 2.300 74 Q HA 0.026 4.366 4.340 -0.000 0.000 0.280 74 Q C 0.261 176.313 176.000 0.088 0.000 1.033 74 Q CA 0.574 56.424 55.803 0.078 0.000 0.903 74 Q CB 0.246 29.017 28.738 0.055 0.000 1.195 74 Q HN 0.548 nan 8.270 nan 0.000 0.386 75 F N 1.819 121.718 119.950 -0.085 0.000 2.079 75 F HA -0.400 4.127 4.527 -0.000 0.000 0.296 75 F C 2.001 177.713 175.800 -0.147 0.000 1.084 75 F CA 2.358 60.287 58.000 -0.119 0.000 1.236 75 F CB -0.993 37.932 39.000 -0.124 0.000 0.984 75 F HN 0.630 nan 8.300 nan 0.000 0.488 76 T N -1.848 112.759 114.554 0.089 0.000 2.643 76 T HA -0.223 4.127 4.350 -0.000 0.000 0.264 76 T C 1.132 175.807 174.700 -0.041 0.000 1.045 76 T CA 1.452 63.546 62.100 -0.011 0.000 1.155 76 T CB -0.487 68.374 68.868 -0.012 0.000 0.863 76 T HN 0.050 nan 8.240 nan 0.000 0.420 77 D N 2.022 122.405 120.400 -0.029 0.000 3.085 77 D HA 0.108 4.748 4.640 -0.000 0.000 0.243 77 D C -0.825 175.430 176.300 -0.075 0.000 1.232 77 D CA -0.232 53.740 54.000 -0.047 0.000 0.913 77 D CB -0.457 40.324 40.800 -0.031 0.000 1.108 77 D HN 0.072 nan 8.370 nan 0.000 0.468 78 D N 0.110 120.441 120.400 -0.116 0.000 2.499 78 D HA 0.122 4.762 4.640 -0.000 0.000 0.225 78 D C -1.119 175.064 176.300 -0.195 0.000 1.124 78 D CA -0.307 53.595 54.000 -0.164 0.000 0.938 78 D CB 0.244 40.906 40.800 -0.229 0.000 1.014 78 D HN -0.069 nan 8.370 nan 0.000 0.517 79 S N 4.645 120.263 115.700 -0.136 0.000 2.577 79 S HA 0.476 4.946 4.470 -0.000 0.000 0.294 79 S C -2.572 171.980 174.600 -0.081 0.000 1.161 79 S CA -1.253 56.872 58.200 -0.124 0.000 1.143 79 S CB 0.786 63.939 63.200 -0.078 0.000 0.991 79 S HN 0.279 nan 8.310 nan 0.000 0.475 80 P HA 0.489 nan 4.420 nan 0.000 0.279 80 P C -1.195 176.127 177.300 0.036 0.000 1.276 80 P CA -0.511 62.585 63.100 -0.006 0.000 0.801 80 P CB 0.732 32.449 31.700 0.029 0.000 1.127 81 D N -0.346 120.085 120.400 0.052 0.000 2.228 81 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 81 D C 1.079 177.430 176.300 0.084 0.000 0.995 81 D CA -0.563 53.471 54.000 0.058 0.000 0.903 81 D CB 1.329 42.154 40.800 0.041 0.000 1.205 81 D HN 0.333 nan 8.370 nan 0.000 0.459 82 K N 0.730 121.177 120.400 0.078 0.000 2.063 82 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 82 K C 0.967 177.617 176.600 0.084 0.000 1.048 82 K CA 1.545 57.882 56.287 0.082 0.000 0.928 82 K CB 0.111 32.648 32.500 0.063 0.000 0.713 82 K HN 0.183 nan 8.250 nan 0.000 0.442 83 E N 0.554 120.796 120.200 0.071 0.000 2.396 83 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 83 E C 1.505 178.163 176.600 0.097 0.000 1.023 83 E CA 1.195 57.638 56.400 0.073 0.000 0.857 83 E CB 0.068 29.799 29.700 0.052 0.000 0.775 83 E HN 0.525 nan 8.360 nan 0.000 0.525 84 Q N -0.551 119.314 119.800 0.109 0.000 2.396 84 Q HA 0.178 4.518 4.340 -0.000 0.000 0.209 84 Q C 0.037 176.168 176.000 0.218 0.000 0.906 84 Q CA 0.100 55.990 55.803 0.146 0.000 0.927 84 Q CB 0.583 29.386 28.738 0.107 0.000 1.069 84 Q HN 0.233 nan 8.270 nan 0.000 0.523 85 L N 3.330 124.654 121.223 0.169 0.000 2.261 85 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 85 L C -2.436 174.496 176.870 0.103 0.000 1.059 85 L CA -1.967 52.965 54.840 0.153 0.000 0.816 85 L CB 0.402 42.540 42.059 0.132 0.000 1.191 85 L HN -0.227 nan 8.230 nan 0.000 0.431 86 P HA 0.226 nan 4.420 nan 0.000 0.279 86 P C -0.772 176.517 177.300 -0.019 0.000 1.239 86 P CA -0.359 62.728 63.100 -0.021 0.000 0.789 86 P CB 1.027 32.602 31.700 -0.209 0.000 0.933 87 C N 2.209 121.530 119.300 0.035 0.000 2.667 87 C HA 0.442 4.902 4.460 -0.000 0.000 0.323 87 C C -0.238 174.827 174.990 0.126 0.000 1.214 87 C CA -0.461 58.627 59.018 0.116 0.000 1.721 87 C CB 0.501 28.339 27.740 0.163 0.000 2.275 87 C HN 0.514 nan 8.230 nan 0.000 0.491 88 Y N 1.329 121.683 120.300 0.090 0.000 2.597 88 Y HA 0.212 4.762 4.550 -0.000 0.000 0.336 88 Y C 1.084 177.048 175.900 0.106 0.000 1.216 88 Y CA 0.842 59.004 58.100 0.104 0.000 1.463 88 Y CB 0.461 38.942 38.460 0.036 0.000 1.303 88 Y HN 0.601 nan 8.280 nan 0.000 0.576 89 S N 2.535 118.411 115.700 0.293 0.000 2.489 89 S HA 0.651 5.121 4.470 -0.000 0.000 0.291 89 S C -0.702 174.015 174.600 0.194 0.000 1.151 89 S CA -0.777 57.548 58.200 0.209 0.000 1.082 89 S CB 1.700 65.020 63.200 0.202 0.000 1.019 89 S HN 0.489 nan 8.310 nan 0.000 0.492 90 V N 1.098 121.079 119.914 0.112 0.000 3.181 90 V HA 0.994 5.114 4.120 -0.000 0.000 0.308 90 V C -1.401 174.698 176.094 0.008 0.000 1.214 90 V CA -0.431 61.907 62.300 0.063 0.000 1.053 90 V CB 2.087 33.928 31.823 0.031 0.000 1.069 90 V HN 1.227 nan 8.190 nan 0.000 0.441 91 A N 3.452 126.256 122.820 -0.026 0.000 2.583 91 A HA 0.849 5.169 4.320 -0.000 0.000 0.292 91 A C -1.330 176.175 177.584 -0.131 0.000 1.045 91 A CA -0.601 51.385 52.037 -0.085 0.000 0.672 91 A CB 1.647 20.560 19.000 -0.144 0.000 1.283 91 A HN 1.002 nan 8.150 nan 0.000 0.419 92 R N 1.364 121.749 120.500 -0.193 0.000 2.476 92 R HA 0.693 5.033 4.340 -0.000 0.000 0.305 92 R C -1.740 174.364 176.300 -0.328 0.000 0.965 92 R CA -0.561 55.320 56.100 -0.364 0.000 0.867 92 R CB 0.908 30.954 30.300 -0.424 0.000 1.176 92 R HN 0.662 nan 8.270 nan 0.000 0.447 93 I N 6.619 126.972 120.570 -0.362 0.000 2.315 93 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 93 I C -2.088 173.853 176.117 -0.294 0.000 1.006 93 I CA -2.529 58.596 61.300 -0.292 0.000 1.265 93 I CB 1.899 39.728 38.000 -0.284 0.000 1.387 93 I HN 0.427 nan 8.210 nan 0.000 0.475 94 P HA 0.360 nan 4.420 nan 0.000 0.279 94 P C -1.051 176.139 177.300 -0.183 0.000 1.239 94 P CA -0.266 62.727 63.100 -0.178 0.000 0.789 94 P CB 0.740 32.366 31.700 -0.124 0.000 0.933 95 L N 3.550 124.690 121.223 -0.139 0.000 2.354 95 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 95 L C -2.263 174.661 176.870 0.091 0.000 1.005 95 L CA -2.688 52.056 54.840 -0.161 0.000 0.819 95 L CB 2.214 44.023 42.059 -0.416 0.000 1.311 95 L HN 0.193 nan 8.230 nan 0.000 0.423 96 P HA -0.006 nan 4.420 nan 0.000 0.271 96 P C -0.809 176.683 177.300 0.319 0.000 1.226 96 P CA -0.224 63.016 63.100 0.232 0.000 0.765 96 P CB 0.604 32.435 31.700 0.219 0.000 0.835 97 N N 3.734 122.532 118.700 0.163 0.000 2.411 97 N HA -0.037 4.703 4.740 -0.000 0.000 0.261 97 N C 1.279 176.806 175.510 0.028 0.000 1.248 97 N CA -0.004 53.105 53.050 0.098 0.000 0.885 97 N CB 0.509 39.026 38.487 0.050 0.000 1.062 97 N HN 0.408 nan 8.380 nan 0.000 0.471 98 I N 1.185 121.704 120.570 -0.086 0.000 3.427 98 I HA 0.006 4.176 4.170 -0.000 0.000 0.288 98 I C 0.526 176.573 176.117 -0.117 0.000 1.249 98 I CA 0.355 61.552 61.300 -0.171 0.000 1.421 98 I CB -0.236 37.504 38.000 -0.433 0.000 1.086 98 I HN 0.351 nan 8.210 nan 0.000 0.448 99 N N 1.802 120.451 118.700 -0.084 0.000 2.571 99 N HA -0.114 4.626 4.740 -0.000 0.000 0.189 99 N C 1.590 177.078 175.510 -0.037 0.000 1.154 99 N CA 0.163 53.177 53.050 -0.060 0.000 0.907 99 N CB -0.146 38.315 38.487 -0.044 0.000 0.977 99 N HN 0.377 nan 8.380 nan 0.000 0.449 100 E N 1.708 121.892 120.200 -0.027 0.000 2.149 100 E HA -0.258 4.092 4.350 -0.000 0.000 0.215 100 E C 0.013 176.603 176.600 -0.015 0.000 1.055 100 E CA 1.939 58.331 56.400 -0.013 0.000 0.870 100 E CB -0.083 29.614 29.700 -0.005 0.000 0.764 100 E HN 0.654 nan 8.360 nan 0.000 0.463 101 D N -0.650 119.737 120.400 -0.021 0.000 2.696 101 D HA 0.112 4.752 4.640 -0.000 0.000 0.269 101 D C -0.204 176.081 176.300 -0.025 0.000 1.319 101 D CA -0.447 53.542 54.000 -0.019 0.000 0.826 101 D CB -0.189 40.602 40.800 -0.015 0.000 1.086 101 D HN -0.054 nan 8.370 nan 0.000 0.481 102 L N 2.327 123.532 121.223 -0.031 0.000 2.462 102 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 102 L C 1.798 178.652 176.870 -0.026 0.000 1.166 102 L CA 0.405 55.223 54.840 -0.036 0.000 0.880 102 L CB 0.422 42.452 42.059 -0.047 0.000 1.142 102 L HN 0.271 nan 8.230 nan 0.000 0.473 103 T N 1.567 116.106 114.554 -0.025 0.000 2.427 103 T HA -0.322 4.028 4.350 -0.000 0.000 0.244 103 T C 1.494 176.185 174.700 -0.015 0.000 1.325 103 T CA 1.861 63.949 62.100 -0.019 0.000 1.173 103 T CB -0.792 68.065 68.868 -0.019 0.000 0.859 103 T HN 0.694 nan 8.240 nan 0.000 0.415 104 C N 0.170 119.461 119.300 -0.016 0.000 3.204 104 C HA 0.739 5.199 4.460 -0.000 0.000 0.159 104 C C 2.630 177.613 174.990 -0.012 0.000 2.514 104 C CA 0.348 59.359 59.018 -0.012 0.000 1.044 104 C CB 0.389 28.123 27.740 -0.010 0.000 1.400 104 C HN 0.836 nan 8.230 nan 0.000 0.704 105 G N 1.377 110.169 108.800 -0.013 0.000 3.839 105 G HA2 0.210 4.170 3.960 -0.000 0.000 0.286 105 G HA3 0.210 4.170 3.960 -0.000 0.000 0.286 105 G C -0.245 174.643 174.900 -0.021 0.000 1.005 105 G CA -0.082 45.010 45.100 -0.013 0.000 0.824 105 G HN 0.539 nan 8.290 nan 0.000 0.489 106 N N 1.478 120.163 118.700 -0.024 0.000 2.420 106 N HA 0.216 4.956 4.740 -0.000 0.000 0.262 106 N C -0.894 174.593 175.510 -0.040 0.000 1.144 106 N CA 0.179 53.210 53.050 -0.032 0.000 0.952 106 N CB 1.966 40.434 38.487 -0.032 0.000 1.081 106 N HN 0.354 nan 8.380 nan 0.000 0.480 107 I N 3.131 123.674 120.570 -0.045 0.000 2.474 107 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 107 I C -1.284 174.792 176.117 -0.068 0.000 1.005 107 I CA -0.758 60.510 61.300 -0.053 0.000 1.113 107 I CB 1.275 39.248 38.000 -0.044 0.000 1.289 107 I HN 0.255 nan 8.210 nan 0.000 0.436 108 L N 7.451 128.618 121.223 -0.093 0.000 2.333 108 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 108 L C -0.539 176.242 176.870 -0.147 0.000 1.010 108 L CA -0.722 54.040 54.840 -0.129 0.000 0.818 108 L CB 2.076 44.026 42.059 -0.181 0.000 1.306 108 L HN 0.625 nan 8.230 nan 0.000 0.430 109 M N 0.226 119.739 119.600 -0.143 0.000 2.575 109 M HA 0.303 4.783 4.480 -0.000 0.000 0.284 109 M C -1.711 174.546 176.300 -0.072 0.000 1.253 109 M CA -0.444 54.799 55.300 -0.095 0.000 0.861 109 M CB 2.574 35.175 32.600 0.002 0.000 1.733 109 M HN 0.402 nan 8.290 nan 0.000 0.462 110 W N 1.734 123.045 121.300 0.018 0.000 2.304 110 W HA 0.276 4.936 4.660 0.000 0.000 0.313 110 W C 0.346 176.883 176.519 0.029 0.000 1.323 110 W CA 0.122 57.482 57.345 0.024 0.000 1.223 110 W CB 0.392 29.862 29.460 0.018 0.000 1.237 110 W HN 0.480 nan 8.180 nan 0.000 0.535 111 E N 2.730 123.118 120.200 0.314 0.000 2.171 111 E HA 0.588 4.938 4.350 -0.000 0.000 0.271 111 E C -0.884 175.825 176.600 0.182 0.000 0.916 111 E CA -0.831 55.684 56.400 0.192 0.000 0.774 111 E CB 1.228 31.000 29.700 0.121 0.000 1.128 111 E HN 0.471 nan 8.360 nan 0.000 0.403 112 A N 4.154 127.057 122.820 0.139 0.000 2.309 112 A HA 0.327 4.647 4.320 -0.000 0.000 0.290 112 A C 0.371 178.018 177.584 0.105 0.000 1.206 112 A CA -0.502 51.605 52.037 0.117 0.000 0.850 112 A CB 1.101 20.166 19.000 0.108 0.000 1.118 112 A HN 0.559 nan 8.150 nan 0.000 0.523 113 V N 2.128 122.099 119.914 0.096 0.000 2.690 113 V HA 0.131 4.251 4.120 -0.000 0.000 0.240 113 V C 1.057 177.198 176.094 0.078 0.000 1.078 113 V CA 1.715 64.059 62.300 0.074 0.000 1.102 113 V CB 0.325 32.176 31.823 0.046 0.000 0.800 113 V HN 0.817 nan 8.190 nan 0.000 0.479 114 T N -0.340 114.264 114.554 0.083 0.000 2.909 114 T HA 0.636 4.986 4.350 -0.000 0.000 0.299 114 T C -1.608 173.152 174.700 0.101 0.000 1.073 114 T CA -0.166 61.984 62.100 0.083 0.000 0.999 114 T CB 2.415 71.318 68.868 0.057 0.000 1.098 114 T HN 0.001 nan 8.240 nan 0.000 0.477 115 V N 2.990 122.965 119.914 0.103 0.000 2.925 115 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 115 V C -1.684 174.437 176.094 0.045 0.000 1.104 115 V CA -0.687 61.679 62.300 0.111 0.000 0.954 115 V CB 2.067 34.012 31.823 0.203 0.000 1.022 115 V HN 0.785 nan 8.190 nan 0.000 0.427 116 K N 3.178 123.602 120.400 0.040 0.000 2.471 116 K HA 0.642 4.962 4.320 -0.000 0.000 0.252 116 K C -1.078 175.505 176.600 -0.027 0.000 0.938 116 K CA -0.437 55.854 56.287 0.006 0.000 0.796 116 K CB 2.063 34.622 32.500 0.097 0.000 1.161 116 K HN 0.835 nan 8.250 nan 0.000 0.425 117 T N 1.181 115.594 114.554 -0.234 0.000 2.883 117 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 117 T C -1.756 172.746 174.700 -0.330 0.000 1.117 117 T CA -0.495 61.368 62.100 -0.395 0.000 1.006 117 T CB 1.818 70.040 68.868 -1.077 0.000 1.191 117 T HN 0.707 nan 8.240 nan 0.000 0.508 118 E N 1.037 121.052 120.200 -0.309 0.000 2.388 118 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 118 E C -1.775 174.706 176.600 -0.199 0.000 1.019 118 E CA -0.741 55.505 56.400 -0.256 0.000 0.806 118 E CB 1.999 31.527 29.700 -0.287 0.000 1.246 118 E HN 0.482 nan 8.360 nan 0.000 0.443 119 V N 4.241 124.057 119.914 -0.164 0.000 2.498 119 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 119 V C 0.223 176.267 176.094 -0.083 0.000 1.048 119 V CA -0.240 61.998 62.300 -0.104 0.000 0.967 119 V CB 0.905 32.671 31.823 -0.096 0.000 0.988 119 V HN 0.496 nan 8.190 nan 0.000 0.473 120 I N 4.487 125.030 120.570 -0.044 0.000 2.371 120 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 120 I C 1.209 177.303 176.117 -0.039 0.000 1.028 120 I CA 0.298 61.566 61.300 -0.053 0.000 1.345 120 I CB 0.728 38.697 38.000 -0.053 0.000 1.407 120 I HN 0.878 nan 8.210 nan 0.000 0.501 121 G N 4.413 113.183 108.800 -0.050 0.000 2.165 121 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 121 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 121 G C 0.670 175.556 174.900 -0.024 0.000 1.035 121 G CA 0.224 45.304 45.100 -0.033 0.000 0.744 121 G HN 0.757 nan 8.290 nan 0.000 0.501 122 V N -1.456 118.435 119.914 -0.039 0.000 2.392 122 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 122 V C 2.826 178.902 176.094 -0.029 0.000 1.059 122 V CA 3.217 65.495 62.300 -0.036 0.000 1.051 122 V CB -1.424 30.360 31.823 -0.065 0.000 0.658 122 V HN 1.097 nan 8.190 nan 0.000 0.455 123 T N -0.563 113.973 114.554 -0.031 0.000 2.869 123 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 123 T C 1.963 176.656 174.700 -0.011 0.000 1.082 123 T CA 1.572 63.659 62.100 -0.023 0.000 1.123 123 T CB -0.860 67.995 68.868 -0.021 0.000 0.856 123 T HN 0.993 nan 8.240 nan 0.000 0.499 124 A N 1.664 124.480 122.820 -0.006 0.000 2.070 124 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 124 A C 2.108 179.692 177.584 0.000 0.000 1.159 124 A CA 0.932 52.972 52.037 0.004 0.000 0.656 124 A CB -0.858 18.150 19.000 0.014 0.000 0.800 124 A HN 0.603 nan 8.150 nan 0.000 0.453 125 M N -0.154 119.442 119.600 -0.006 0.000 2.704 125 M HA 0.181 4.661 4.480 -0.000 0.000 0.215 125 M C 0.294 176.571 176.300 -0.038 0.000 1.156 125 M CA 0.443 55.730 55.300 -0.022 0.000 1.002 125 M CB -0.148 32.442 32.600 -0.017 0.000 1.781 125 M HN 0.260 nan 8.290 nan 0.000 0.486 126 L N -0.524 120.686 121.223 -0.022 0.000 2.818 126 L HA 0.186 4.526 4.340 -0.000 0.000 0.243 126 L C 0.328 177.207 176.870 0.015 0.000 1.185 126 L CA 0.013 54.849 54.840 -0.007 0.000 0.988 126 L CB -0.294 41.769 42.059 0.005 0.000 1.292 126 L HN 0.328 nan 8.230 nan 0.000 0.519 127 N N 0.726 119.400 118.700 -0.043 0.000 2.801 127 N HA 0.198 4.938 4.740 -0.000 0.000 0.235 127 N C 0.710 176.105 175.510 -0.191 0.000 1.069 127 N CA -0.233 52.718 53.050 -0.165 0.000 0.946 127 N CB 0.548 38.861 38.487 -0.291 0.000 1.212 127 N HN 0.248 nan 8.380 nan 0.000 0.509 128 L N 2.812 124.017 121.223 -0.031 0.000 2.627 128 L HA 0.047 4.387 4.340 -0.000 0.000 0.232 128 L C 0.452 177.322 176.870 0.000 0.000 1.150 128 L CA 0.102 54.914 54.840 -0.048 0.000 0.917 128 L CB -0.506 41.550 42.059 -0.005 0.000 1.104 128 L HN 0.652 nan 8.230 nan 0.000 0.445 129 H N -1.970 117.094 119.070 -0.010 0.000 2.336 129 H HA 0.341 4.897 4.556 -0.000 0.000 0.230 129 H C 0.220 175.573 175.328 0.042 0.000 1.426 129 H CA 0.226 56.279 56.048 0.008 0.000 1.359 129 H CB 0.666 30.429 29.762 0.001 0.000 1.555 129 H HN 0.158 nan 8.280 nan 0.000 0.512 130 S N -0.201 115.487 115.700 -0.019 0.000 2.475 130 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 130 S C 1.215 175.879 174.600 0.106 0.000 1.026 130 S CA 0.282 58.495 58.200 0.022 0.000 1.437 130 S CB 0.264 63.428 63.200 -0.061 0.000 1.215 130 S HN 0.595 nan 8.310 nan 0.000 0.648 131 G N 1.613 110.534 108.800 0.202 0.000 4.446 131 G HA2 0.222 4.182 3.960 -0.000 0.000 0.205 131 G HA3 0.222 4.182 3.960 -0.000 0.000 0.205 131 G C -0.060 175.027 174.900 0.312 0.000 0.820 131 G CA 0.246 45.466 45.100 0.201 0.000 0.792 131 G HN 0.526 nan 8.290 nan 0.000 0.525 132 T N 0.271 114.960 114.554 0.224 0.000 2.926 132 T HA 0.408 4.758 4.350 -0.000 0.000 0.307 132 T C 0.224 174.961 174.700 0.061 0.000 1.059 132 T CA -0.049 62.103 62.100 0.085 0.000 1.122 132 T CB 2.036 70.886 68.868 -0.030 0.000 0.972 132 T HN 0.437 nan 8.240 nan 0.000 0.545 133 Q N 1.330 121.148 119.800 0.029 0.000 2.230 133 Q HA 0.297 4.637 4.340 -0.000 0.000 0.248 133 Q C -0.187 175.801 176.000 -0.020 0.000 0.915 133 Q CA -0.863 54.949 55.803 0.015 0.000 0.900 133 Q CB 0.860 29.608 28.738 0.017 0.000 1.229 133 Q HN 0.578 nan 8.270 nan 0.000 0.439 134 K N 1.721 122.105 120.400 -0.027 0.000 2.382 134 K HA 0.044 4.364 4.320 -0.000 0.000 0.275 134 K C 0.435 176.993 176.600 -0.070 0.000 1.009 134 K CA 0.297 56.545 56.287 -0.065 0.000 0.970 134 K CB 0.729 33.186 32.500 -0.072 0.000 0.934 134 K HN 0.816 nan 8.250 nan 0.000 0.479 135 T N 3.351 117.832 114.554 -0.122 0.000 2.720 135 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 135 T C 0.319 175.032 174.700 0.022 0.000 1.037 135 T CA 1.334 63.398 62.100 -0.059 0.000 1.144 135 T CB -0.420 68.389 68.868 -0.098 0.000 0.864 135 T HN 0.835 nan 8.240 nan 0.000 0.444 136 H N -2.266 116.801 119.070 -0.004 0.000 2.883 136 H HA 0.141 4.697 4.556 -0.000 0.000 0.266 136 H C 0.034 175.362 175.328 -0.000 0.000 1.446 136 H CA -0.279 55.768 56.048 -0.002 0.000 1.179 136 H CB 0.359 30.119 29.762 -0.003 0.000 1.806 136 H HN -0.106 nan 8.280 nan 0.000 0.467 137 E N 1.123 121.398 120.200 0.125 0.000 2.884 137 E HA -0.344 4.006 4.350 -0.000 0.000 0.224 137 E C 0.319 176.911 176.600 -0.013 0.000 0.921 137 E CA 2.737 59.190 56.400 0.089 0.000 1.498 137 E CB -1.071 28.740 29.700 0.184 0.000 1.476 137 E HN 0.767 nan 8.360 nan 0.000 0.464 138 N N 0.411 119.088 118.700 -0.038 0.000 2.241 138 N HA 0.339 5.079 4.740 -0.000 0.000 0.238 138 N C 0.304 175.714 175.510 -0.166 0.000 1.244 138 N CA 0.511 53.519 53.050 -0.069 0.000 0.880 138 N CB 1.346 39.833 38.487 -0.000 0.000 1.179 138 N HN 0.326 nan 8.380 nan 0.000 0.513 139 G N -0.005 108.499 108.800 -0.493 0.000 2.647 139 G HA2 0.484 4.444 3.960 -0.000 0.000 0.271 139 G HA3 0.484 4.444 3.960 -0.000 0.000 0.271 139 G C 0.306 175.043 174.900 -0.271 0.000 1.300 139 G CA 0.020 44.744 45.100 -0.627 0.000 0.997 139 G HN 0.274 nan 8.290 nan 0.000 0.533 140 A N -1.176 121.538 122.820 -0.178 0.000 2.951 140 A HA 0.825 5.145 4.320 -0.000 0.000 0.239 140 A C 0.909 178.441 177.584 -0.087 0.000 1.623 140 A CA 0.167 52.154 52.037 -0.085 0.000 0.868 140 A CB -0.039 18.940 19.000 -0.036 0.000 1.712 140 A HN 1.453 nan 8.150 nan 0.000 0.558 141 G N -0.671 108.097 108.800 -0.053 0.000 2.476 141 G HA2 0.456 4.416 3.960 -0.000 0.000 0.269 141 G HA3 0.456 4.416 3.960 -0.000 0.000 0.269 141 G C -0.181 174.665 174.900 -0.091 0.000 1.195 141 G CA -0.493 44.564 45.100 -0.072 0.000 0.843 141 G HN 0.696 nan 8.290 nan 0.000 0.545 142 K N 2.736 123.076 120.400 -0.100 0.000 2.338 142 K HA 0.198 4.518 4.320 -0.000 0.000 0.290 142 K C -1.819 174.682 176.600 -0.165 0.000 1.069 142 K CA -1.414 54.816 56.287 -0.095 0.000 0.941 142 K CB 0.697 33.156 32.500 -0.069 0.000 1.023 142 K HN 0.263 nan 8.250 nan 0.000 0.477 143 P HA -0.043 nan 4.420 nan 0.000 0.270 143 P C -0.073 177.123 177.300 -0.173 0.000 1.223 143 P CA 0.020 63.020 63.100 -0.166 0.000 0.785 143 P CB 0.607 32.251 31.700 -0.093 0.000 0.923 144 I N 1.686 122.143 120.570 -0.189 0.000 2.668 144 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 144 I C 1.280 177.379 176.117 -0.031 0.000 1.168 144 I CA 0.841 62.073 61.300 -0.113 0.000 1.424 144 I CB -0.323 37.647 38.000 -0.050 0.000 1.377 144 I HN 0.481 nan 8.210 nan 0.000 0.560 145 Q N 5.150 124.951 119.800 0.001 0.000 2.833 145 Q HA 0.753 5.093 4.340 -0.000 0.000 0.340 145 Q C -0.267 175.768 176.000 0.059 0.000 0.800 145 Q CA -0.819 55.000 55.803 0.027 0.000 0.821 145 Q CB 1.951 30.692 28.738 0.004 0.000 1.340 145 Q HN 0.772 nan 8.270 nan 0.000 0.515 146 G N 0.254 109.089 108.800 0.058 0.000 2.710 146 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.668 146 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.668 146 G C -0.708 174.262 174.900 0.117 0.000 1.320 146 G CA -0.446 44.701 45.100 0.079 0.000 0.860 146 G HN 0.841 nan 8.290 nan 0.000 0.538 147 S N 0.949 116.736 115.700 0.145 0.000 2.715 147 S HA 0.310 4.780 4.470 -0.000 0.000 0.318 147 S C 0.623 175.307 174.600 0.141 0.000 1.242 147 S CA 1.142 59.412 58.200 0.116 0.000 1.044 147 S CB 0.039 63.398 63.200 0.266 0.000 0.760 147 S HN 1.605 nan 8.310 nan 0.000 0.501 148 N N 0.783 119.474 118.700 -0.016 0.000 2.329 148 N HA 0.679 5.419 4.740 -0.000 0.000 0.282 148 N C -1.486 174.021 175.510 -0.006 0.000 1.198 148 N CA -1.076 51.962 53.050 -0.020 0.000 0.790 148 N CB 0.953 39.463 38.487 0.037 0.000 1.579 148 N HN 0.476 nan 8.380 nan 0.000 0.475 149 F N 0.763 120.509 119.950 -0.340 0.000 2.588 149 F HA 0.483 5.010 4.527 0.000 0.000 0.318 149 F C -1.672 173.930 175.800 -0.330 0.000 1.155 149 F CA -0.345 57.558 58.000 -0.162 0.000 0.967 149 F CB 1.442 40.441 39.000 -0.001 0.000 1.236 149 F HN 0.544 nan 8.300 nan 0.000 0.455 150 H N 6.712 125.480 119.070 -0.503 0.000 2.667 150 H HA 0.568 5.124 4.556 -0.000 0.000 0.353 150 H C -1.695 173.380 175.328 -0.422 0.000 1.072 150 H CA -0.605 55.255 56.048 -0.312 0.000 1.214 150 H CB 2.572 32.280 29.762 -0.090 0.000 1.600 150 H HN 0.729 nan 8.280 nan 0.000 0.527 151 F N 4.057 123.886 119.950 -0.201 0.000 2.719 151 F HA 0.530 5.057 4.527 0.000 0.000 0.309 151 F C -2.261 173.737 175.800 0.331 0.000 1.138 151 F CA -1.037 56.937 58.000 -0.042 0.000 0.943 151 F CB 1.685 40.559 39.000 -0.210 0.000 1.304 151 F HN 0.463 nan 8.300 nan 0.000 0.445 152 F N 1.912 121.200 119.950 -1.105 0.000 2.773 152 F HA 0.956 5.483 4.527 -0.000 0.000 0.314 152 F C -1.812 173.619 175.800 -0.616 0.000 1.160 152 F CA -0.730 56.891 58.000 -0.631 0.000 0.920 152 F CB 1.111 40.106 39.000 -0.008 0.000 1.323 152 F HN 1.020 nan 8.300 nan 0.000 0.457 153 A N 1.081 123.848 122.820 -0.090 0.000 2.604 153 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 153 A C -2.381 175.370 177.584 0.279 0.000 1.067 153 A CA -0.751 51.268 52.037 -0.030 0.000 0.683 153 A CB 1.694 20.702 19.000 0.015 0.000 1.281 153 A HN 1.303 nan 8.150 nan 0.000 0.407 154 V N 1.083 121.152 119.914 0.258 0.000 2.525 154 V HA 0.824 4.944 4.120 -0.000 0.000 0.299 154 V C 0.451 176.642 176.094 0.160 0.000 1.034 154 V CA 0.454 62.893 62.300 0.231 0.000 0.863 154 V CB 1.659 33.682 31.823 0.334 0.000 0.999 154 V HN 1.687 nan 8.190 nan 0.000 0.423 155 G N 2.385 111.270 108.800 0.143 0.000 2.684 155 G HA2 0.545 4.505 3.960 -0.000 0.000 0.290 155 G HA3 0.545 4.505 3.960 -0.000 0.000 0.290 155 G C 0.422 175.436 174.900 0.191 0.000 1.425 155 G CA 0.070 45.248 45.100 0.129 0.000 0.822 155 G HN 0.860 nan 8.290 nan 0.000 0.482 156 G N -1.210 107.680 108.800 0.150 0.000 3.088 156 G HA2 0.464 4.424 3.960 -0.000 0.000 0.212 156 G HA3 0.464 4.424 3.960 -0.000 0.000 0.212 156 G C 0.278 175.296 174.900 0.197 0.000 1.173 156 G CA 0.259 45.477 45.100 0.196 0.000 0.779 156 G HN 0.595 nan 8.290 nan 0.000 0.540 157 E N -0.867 119.323 120.200 -0.017 0.000 2.454 157 E HA 0.273 4.623 4.350 -0.000 0.000 0.279 157 E C -3.077 172.962 176.600 -0.935 0.000 1.029 157 E CA -2.169 53.954 56.400 -0.462 0.000 0.831 157 E CB 1.527 31.083 29.700 -0.240 0.000 1.405 157 E HN -0.151 nan 8.360 nan 0.000 0.463 158 P HA 0.038 nan 4.420 nan 0.000 0.271 158 P C -0.803 176.248 177.300 -0.414 0.000 1.218 158 P CA -0.498 62.121 63.100 -0.801 0.000 0.780 158 P CB 0.382 31.742 31.700 -0.568 0.000 0.901 159 L N 2.972 124.012 121.223 -0.304 0.000 2.477 159 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 159 L C 0.098 176.786 176.870 -0.304 0.000 1.157 159 L CA 0.600 55.297 54.840 -0.238 0.000 0.889 159 L CB -0.669 41.273 42.059 -0.196 0.000 1.158 159 L HN 0.326 nan 8.230 nan 0.000 0.473 160 E N 5.757 125.814 120.200 -0.239 0.000 2.259 160 E HA 0.324 4.674 4.350 -0.000 0.000 0.281 160 E C -0.542 175.911 176.600 -0.245 0.000 1.037 160 E CA -0.276 55.989 56.400 -0.224 0.000 0.854 160 E CB 0.960 30.576 29.700 -0.139 0.000 1.051 160 E HN 0.607 nan 8.360 nan 0.000 0.409 161 L N 2.124 123.181 121.223 -0.277 0.000 2.492 161 L HA 0.498 4.838 4.340 -0.000 0.000 0.263 161 L C -0.235 176.643 176.870 0.013 0.000 1.062 161 L CA -0.992 53.721 54.840 -0.210 0.000 0.817 161 L CB 0.910 42.725 42.059 -0.407 0.000 1.441 161 L HN 0.410 nan 8.230 nan 0.000 0.493 162 Q N -0.011 119.911 119.800 0.203 0.000 2.364 162 Q HA 0.463 4.803 4.340 -0.000 0.000 0.251 162 Q C -1.128 175.070 176.000 0.330 0.000 0.927 162 Q CA -0.226 55.728 55.803 0.252 0.000 0.924 162 Q CB 1.668 30.464 28.738 0.098 0.000 1.419 162 Q HN 0.681 nan 8.270 nan 0.000 0.427 163 G N 1.294 110.237 108.800 0.239 0.000 2.389 163 G HA2 0.754 4.714 3.960 -0.000 0.000 0.317 163 G HA3 0.754 4.714 3.960 -0.000 0.000 0.317 163 G C -1.185 173.607 174.900 -0.179 0.000 1.137 163 G CA -0.479 44.421 45.100 -0.334 0.000 0.870 163 G HN 0.597 nan 8.290 nan 0.000 0.496 164 V N 1.537 121.294 119.914 -0.262 0.000 3.023 164 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 164 V C -0.829 175.165 176.094 -0.167 0.000 1.324 164 V CA -0.590 61.635 62.300 -0.125 0.000 0.979 164 V CB 1.821 33.605 31.823 -0.065 0.000 1.093 164 V HN 1.021 nan 8.190 nan 0.000 0.434 165 L N 2.016 123.187 121.223 -0.087 0.000 2.510 165 L HA 1.132 5.472 4.340 -0.000 0.000 0.252 165 L C -0.362 176.511 176.870 0.005 0.000 1.091 165 L CA -1.003 53.801 54.840 -0.060 0.000 0.888 165 L CB 1.552 43.585 42.059 -0.043 0.000 1.507 165 L HN 0.777 nan 8.230 nan 0.000 0.407 166 A N 0.794 123.616 122.820 0.003 0.000 2.342 166 A HA 0.740 5.060 4.320 -0.000 0.000 0.323 166 A C -0.128 177.462 177.584 0.010 0.000 1.125 166 A CA -0.149 51.906 52.037 0.029 0.000 0.785 166 A CB 0.512 19.505 19.000 -0.012 0.000 1.221 166 A HN 1.251 nan 8.150 nan 0.000 0.463 167 N N 0.545 119.303 118.700 0.096 0.000 2.681 167 N HA -0.229 4.511 4.740 -0.000 0.000 0.265 167 N C -0.015 175.492 175.510 -0.005 0.000 1.157 167 N CA 1.223 54.298 53.050 0.042 0.000 0.674 167 N CB -1.873 36.458 38.487 -0.261 0.000 0.887 167 N HN 1.084 nan 8.380 nan 0.000 0.557 168 Y N 0.266 120.599 120.300 0.055 0.000 2.384 168 Y HA 0.037 4.587 4.550 0.000 0.000 0.289 168 Y C 1.532 177.436 175.900 0.007 0.000 1.152 168 Y CA 1.099 59.216 58.100 0.028 0.000 1.258 168 Y CB -0.256 38.231 38.460 0.046 0.000 0.979 168 Y HN 0.319 nan 8.280 nan 0.000 0.549 169 R N 1.126 121.306 120.500 -0.532 0.000 2.535 169 R HA 0.136 4.476 4.340 -0.000 0.000 0.233 169 R C -0.284 175.877 176.300 -0.231 0.000 1.202 169 R CA 0.273 56.143 56.100 -0.384 0.000 1.205 169 R CB -0.576 29.435 30.300 -0.482 0.000 1.153 169 R HN 0.166 nan 8.270 nan 0.000 0.512 170 T N 1.090 115.494 114.554 -0.251 0.000 2.856 170 T HA 0.187 4.537 4.350 -0.000 0.000 0.292 170 T C 0.104 174.527 174.700 -0.461 0.000 0.980 170 T CA -0.533 61.316 62.100 -0.418 0.000 1.091 170 T CB 1.239 69.716 68.868 -0.653 0.000 0.936 170 T HN 0.071 nan 8.240 nan 0.000 0.503 171 K N 3.222 123.390 120.400 -0.387 0.000 2.219 171 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 171 K C -0.961 175.478 176.600 -0.268 0.000 1.104 171 K CA -0.375 55.767 56.287 -0.241 0.000 0.925 171 K CB 0.185 32.602 32.500 -0.139 0.000 1.261 171 K HN 0.504 nan 8.250 nan 0.000 0.445 172 Y N 4.264 124.545 120.300 -0.031 0.000 2.393 172 Y HA 0.082 4.632 4.550 0.000 0.000 0.338 172 Y C -1.514 174.377 175.900 -0.015 0.000 1.029 172 Y CA -2.526 55.559 58.100 -0.026 0.000 1.239 172 Y CB -0.109 38.329 38.460 -0.036 0.000 1.170 172 Y HN 0.535 nan 8.280 nan 0.000 0.515 173 P HA -0.162 nan 4.420 nan 0.000 0.271 173 P C 0.429 177.775 177.300 0.078 0.000 1.197 173 P CA 0.616 63.777 63.100 0.102 0.000 0.777 173 P CB 0.775 32.536 31.700 0.102 0.000 0.827 174 A N 2.764 125.613 122.820 0.048 0.000 1.863 174 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 174 A C 1.627 179.224 177.584 0.021 0.000 1.233 174 A CA 1.695 53.750 52.037 0.031 0.000 0.655 174 A CB -1.209 17.805 19.000 0.023 0.000 0.839 174 A HN 0.623 nan 8.150 nan 0.000 0.454 175 Q N 0.900 120.712 119.800 0.020 0.000 2.404 175 Q HA 0.120 4.460 4.340 -0.000 0.000 0.272 175 Q C -0.193 175.803 176.000 -0.007 0.000 0.939 175 Q CA 0.740 56.547 55.803 0.007 0.000 0.945 175 Q CB -0.811 27.936 28.738 0.015 0.000 1.195 175 Q HN 0.778 nan 8.270 nan 0.000 0.415 176 T N -3.956 110.585 114.554 -0.022 0.000 2.903 176 T HA 0.598 4.948 4.350 -0.000 0.000 0.299 176 T C -0.274 174.347 174.700 -0.132 0.000 1.093 176 T CA -0.750 61.311 62.100 -0.064 0.000 1.002 176 T CB 1.955 70.801 68.868 -0.036 0.000 1.127 176 T HN -0.115 nan 8.240 nan 0.000 0.488 177 V N 3.093 122.845 119.914 -0.270 0.000 2.394 177 V HA 0.711 4.831 4.120 -0.000 0.000 0.282 177 V C 0.796 176.835 176.094 -0.092 0.000 1.031 177 V CA -0.315 61.771 62.300 -0.357 0.000 0.881 177 V CB 0.839 32.050 31.823 -1.020 0.000 0.982 177 V HN 1.306 nan 8.190 nan 0.000 0.451 178 T N 3.356 117.916 114.554 0.010 0.000 2.864 178 T HA 0.696 5.046 4.350 -0.000 0.000 0.289 178 T C -3.047 171.645 174.700 -0.013 0.000 1.082 178 T CA -2.426 59.643 62.100 -0.053 0.000 1.009 178 T CB 2.018 70.708 68.868 -0.297 0.000 1.234 178 T HN 0.356 nan 8.240 nan 0.000 0.526 179 P HA 0.271 nan 4.420 nan 0.000 0.268 179 P C -0.731 176.421 177.300 -0.247 0.000 1.205 179 P CA -0.426 62.325 63.100 -0.582 0.000 0.771 179 P CB 0.312 31.187 31.700 -1.374 0.000 0.858 180 K N 3.419 123.813 120.400 -0.011 0.000 2.267 180 K HA 0.206 4.526 4.320 -0.000 0.000 0.282 180 K C -0.176 176.543 176.600 0.198 0.000 1.078 180 K CA -0.078 56.271 56.287 0.104 0.000 0.903 180 K CB -0.569 32.009 32.500 0.129 0.000 1.111 180 K HN 0.521 nan 8.250 nan 0.000 0.475 181 N N 0.961 119.743 118.700 0.136 0.000 2.792 181 N HA -0.166 4.574 4.740 -0.000 0.000 0.258 181 N C -0.828 174.792 175.510 0.184 0.000 1.118 181 N CA 0.178 53.312 53.050 0.140 0.000 0.672 181 N CB -0.452 38.100 38.487 0.108 0.000 0.913 181 N HN 0.696 nan 8.380 nan 0.000 0.562 182 A N 1.170 124.091 122.820 0.168 0.000 2.546 182 A HA 0.370 4.690 4.320 -0.000 0.000 0.243 182 A C 1.048 178.675 177.584 0.072 0.000 1.063 182 A CA 1.262 53.419 52.037 0.199 0.000 0.757 182 A CB 0.310 19.471 19.000 0.268 0.000 0.991 182 A HN 0.490 nan 8.150 nan 0.000 0.503 183 T N -0.648 113.801 114.554 -0.175 0.000 2.762 183 T HA 0.446 4.796 4.350 -0.000 0.000 0.272 183 T C 1.029 175.028 174.700 -1.168 0.000 0.982 183 T CA 0.147 61.933 62.100 -0.524 0.000 1.013 183 T CB 0.460 69.170 68.868 -0.264 0.000 1.309 183 T HN 0.452 nan 8.240 nan 0.000 0.572 184 V N 1.039 120.353 119.914 -1.000 0.000 2.379 184 V HA -0.010 4.110 4.120 -0.000 0.000 0.245 184 V C 2.157 178.088 176.094 -0.273 0.000 1.044 184 V CA 1.968 63.848 62.300 -0.699 0.000 1.036 184 V CB -1.038 30.628 31.823 -0.261 0.000 0.664 184 V HN 0.862 nan 8.190 nan 0.000 0.453 185 D N 0.456 120.726 120.400 -0.217 0.000 2.411 185 D HA -0.108 4.532 4.640 -0.000 0.000 0.226 185 D C 2.043 178.295 176.300 -0.079 0.000 0.988 185 D CA 1.065 54.993 54.000 -0.120 0.000 0.938 185 D CB -0.219 40.507 40.800 -0.123 0.000 0.883 185 D HN 0.367 nan 8.370 nan 0.000 0.525 186 S N -0.108 115.554 115.700 -0.064 0.000 2.527 186 S HA -0.031 4.439 4.470 -0.000 0.000 0.222 186 S C 1.641 176.281 174.600 0.066 0.000 0.985 186 S CA 0.202 58.447 58.200 0.075 0.000 0.921 186 S CB 0.130 63.445 63.200 0.191 0.000 0.772 186 S HN 0.359 nan 8.310 nan 0.000 0.529 187 Q N 0.702 120.539 119.800 0.063 0.000 2.389 187 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 187 Q C 1.294 177.317 176.000 0.039 0.000 0.944 187 Q CA 0.481 56.334 55.803 0.084 0.000 0.908 187 Q CB 0.138 28.965 28.738 0.147 0.000 1.002 187 Q HN 0.743 nan 8.270 nan 0.000 0.493 188 Q N -1.051 118.759 119.800 0.017 0.000 3.375 188 Q HA 0.326 4.666 4.340 -0.000 0.000 0.295 188 Q C -0.547 175.449 176.000 -0.006 0.000 0.996 188 Q CA -0.850 54.955 55.803 0.004 0.000 0.801 188 Q CB 0.524 29.262 28.738 0.001 0.000 2.066 188 Q HN -0.043 nan 8.270 nan 0.000 0.424 189 M N 3.074 122.666 119.600 -0.013 0.000 2.760 189 M HA 0.150 4.630 4.480 -0.000 0.000 0.314 189 M C -1.024 175.245 176.300 -0.052 0.000 1.582 189 M CA 0.508 55.796 55.300 -0.020 0.000 1.484 189 M CB -1.307 31.284 32.600 -0.015 0.000 1.621 189 M HN 0.590 nan 8.290 nan 0.000 0.470 190 N N 2.632 121.293 118.700 -0.066 0.000 2.546 190 N HA 0.133 4.873 4.740 -0.000 0.000 0.238 190 N C 0.130 175.501 175.510 -0.231 0.000 0.984 190 N CA -0.137 52.801 53.050 -0.186 0.000 0.935 190 N CB 0.810 39.119 38.487 -0.296 0.000 1.122 190 N HN 0.652 nan 8.380 nan 0.000 0.510 191 T N 1.077 115.536 114.554 -0.158 0.000 2.869 191 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 191 T C 0.632 175.258 174.700 -0.124 0.000 1.082 191 T CA 0.956 62.993 62.100 -0.105 0.000 1.123 191 T CB -0.031 68.794 68.868 -0.073 0.000 0.856 191 T HN 0.555 nan 8.240 nan 0.000 0.499 192 D N 0.796 121.034 120.400 -0.269 0.000 2.363 192 D HA -0.040 4.600 4.640 -0.000 0.000 0.226 192 D C 0.548 176.832 176.300 -0.027 0.000 1.020 192 D CA 0.596 54.484 54.000 -0.187 0.000 0.892 192 D CB -0.124 40.537 40.800 -0.231 0.000 0.900 192 D HN 0.477 nan 8.370 nan 0.000 0.531 193 H N 0.874 119.968 119.070 0.040 0.000 2.591 193 H HA 0.203 4.759 4.556 -0.000 0.000 0.302 193 H C 0.189 175.642 175.328 0.209 0.000 1.163 193 H CA -0.186 55.918 56.048 0.093 0.000 1.049 193 H CB -0.097 29.646 29.762 -0.032 0.000 1.543 193 H HN -0.177 nan 8.280 nan 0.000 0.523 194 K N 0.957 121.512 120.400 0.258 0.000 2.201 194 K HA 0.704 5.024 4.320 -0.000 0.000 0.278 194 K C 0.322 177.026 176.600 0.174 0.000 1.027 194 K CA -0.334 56.066 56.287 0.187 0.000 0.909 194 K CB 2.422 34.972 32.500 0.083 0.000 1.062 194 K HN 0.350 nan 8.250 nan 0.000 0.465 195 A N 1.428 124.289 122.820 0.067 0.000 3.065 195 A HA 0.773 5.093 4.320 -0.000 0.000 0.293 195 A C -1.373 176.068 177.584 -0.239 0.000 1.213 195 A CA -0.566 51.415 52.037 -0.092 0.000 0.667 195 A CB 1.508 20.335 19.000 -0.287 0.000 1.412 195 A HN 0.418 nan 8.150 nan 0.000 0.601 196 V N -0.211 119.482 119.914 -0.368 0.000 2.852 196 V HA 0.531 4.651 4.120 -0.000 0.000 0.300 196 V C -1.934 173.699 176.094 -0.767 0.000 1.205 196 V CA -0.544 61.484 62.300 -0.453 0.000 0.940 196 V CB 1.696 33.354 31.823 -0.274 0.000 1.047 196 V HN 1.243 nan 8.190 nan 0.000 0.429 197 L N 6.802 127.504 121.223 -0.868 0.000 2.433 197 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 197 L C 0.577 177.114 176.870 -0.555 0.000 1.120 197 L CA 0.903 55.107 54.840 -1.060 0.000 0.879 197 L CB 0.434 42.039 42.059 -0.756 0.000 1.232 197 L HN 0.881 nan 8.230 nan 0.000 0.454 198 D N 1.519 121.669 120.400 -0.417 0.000 2.500 198 D HA 0.156 4.796 4.640 -0.000 0.000 0.217 198 D C -0.016 176.289 176.300 0.008 0.000 1.159 198 D CA -0.163 53.767 54.000 -0.117 0.000 0.828 198 D CB 0.260 41.028 40.800 -0.052 0.000 1.039 198 D HN 0.173 nan 8.370 nan 0.000 0.512 199 K N 1.016 121.458 120.400 0.071 0.000 2.535 199 K HA 0.359 4.679 4.320 -0.000 0.000 0.250 199 K C -1.851 174.830 176.600 0.135 0.000 0.948 199 K CA -0.599 55.766 56.287 0.131 0.000 0.796 199 K CB 1.984 34.593 32.500 0.181 0.000 1.216 199 K HN -0.120 nan 8.250 nan 0.000 0.432 200 D N 2.662 123.113 120.400 0.086 0.000 2.382 200 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 200 D C -0.059 176.308 176.300 0.112 0.000 1.120 200 D CA 1.011 55.067 54.000 0.093 0.000 0.890 200 D CB 0.356 41.194 40.800 0.063 0.000 1.201 200 D HN 0.751 nan 8.370 nan 0.000 0.433 201 N N 1.483 120.262 118.700 0.131 0.000 2.738 201 N HA -0.315 4.425 4.740 -0.000 0.000 0.249 201 N C -0.315 175.265 175.510 0.117 0.000 1.047 201 N CA 0.365 53.487 53.050 0.120 0.000 0.707 201 N CB -0.703 37.837 38.487 0.087 0.000 0.937 201 N HN 0.410 nan 8.380 nan 0.000 0.545 202 A N -0.251 122.672 122.820 0.171 0.000 1.935 202 A HA 0.213 4.533 4.320 -0.000 0.000 0.202 202 A C -0.222 177.404 177.584 0.070 0.000 1.772 202 A CA 0.018 52.109 52.037 0.091 0.000 1.013 202 A CB -0.014 19.028 19.000 0.071 0.000 1.077 202 A HN 0.291 nan 8.150 nan 0.000 0.565 203 Y N 2.765 123.061 120.300 -0.007 0.000 2.531 203 Y HA 0.327 4.877 4.550 0.000 0.000 0.347 203 Y C -2.230 173.799 175.900 0.216 0.000 1.024 203 Y CA -2.590 55.520 58.100 0.017 0.000 1.306 203 Y CB 0.042 38.283 38.460 -0.365 0.000 1.149 203 Y HN 0.252 nan 8.280 nan 0.000 0.527 204 P HA 0.007 nan 4.420 nan 0.000 0.276 204 P C 0.840 178.299 177.300 0.266 0.000 1.230 204 P CA -0.112 63.102 63.100 0.190 0.000 0.776 204 P CB 1.879 33.591 31.700 0.019 0.000 0.888 205 V N 2.315 122.265 119.914 0.060 0.000 2.392 205 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 205 V C 1.967 177.992 176.094 -0.116 0.000 1.059 205 V CA 2.149 64.369 62.300 -0.133 0.000 1.051 205 V CB -1.950 29.566 31.823 -0.511 0.000 0.658 205 V HN 0.629 nan 8.190 nan 0.000 0.455 206 E N -0.417 119.704 120.200 -0.132 0.000 2.515 206 E HA -0.099 4.251 4.350 -0.000 0.000 0.201 206 E C 1.572 178.067 176.600 -0.176 0.000 1.071 206 E CA 1.219 57.526 56.400 -0.154 0.000 0.880 206 E CB -0.492 29.167 29.700 -0.068 0.000 0.828 206 E HN 0.707 nan 8.360 nan 0.000 0.540 207 C N -0.908 118.262 119.300 -0.217 0.000 3.364 207 C HA 0.311 4.771 4.460 -0.000 0.000 0.340 207 C C -0.021 174.564 174.990 -0.676 0.000 1.336 207 C CA -0.768 57.918 59.018 -0.554 0.000 1.778 207 C CB -0.732 26.426 27.740 -0.971 0.000 2.398 207 C HN 0.458 nan 8.230 nan 0.000 0.667 208 W N 0.161 121.433 121.300 -0.047 0.000 2.975 208 W HA 0.674 5.334 4.660 -0.000 0.000 0.342 208 W C -0.588 175.884 176.519 -0.080 0.000 1.168 208 W CA -0.738 56.562 57.345 -0.075 0.000 1.141 208 W CB 0.817 30.198 29.460 -0.131 0.000 1.445 208 W HN -0.128 nan 8.180 nan 0.000 0.560 209 V N -1.235 118.761 119.914 0.137 0.000 3.120 209 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 209 V C -2.813 173.184 176.094 -0.161 0.000 1.238 209 V CA -3.062 59.214 62.300 -0.040 0.000 1.008 209 V CB 1.874 33.669 31.823 -0.046 0.000 1.064 209 V HN 0.384 nan 8.190 nan 0.000 0.434 210 P HA 0.084 nan 4.420 nan 0.000 0.263 210 P C -0.782 176.351 177.300 -0.278 0.000 1.195 210 P CA 0.532 63.348 63.100 -0.473 0.000 0.762 210 P CB 0.473 31.540 31.700 -1.056 0.000 0.799 211 D N 6.124 126.425 120.400 -0.166 0.000 2.338 211 D HA 0.052 4.692 4.640 -0.000 0.000 0.255 211 D C -1.111 175.184 176.300 -0.008 0.000 1.237 211 D CA -2.349 51.619 54.000 -0.053 0.000 0.883 211 D CB 0.626 41.410 40.800 -0.026 0.000 1.087 211 D HN 0.205 nan 8.370 nan 0.000 0.485 212 P HA -0.178 nan 4.420 nan 0.000 0.217 212 P C 1.286 178.634 177.300 0.079 0.000 1.150 212 P CA 0.942 64.119 63.100 0.129 0.000 0.832 212 P CB 0.018 31.800 31.700 0.137 0.000 0.787 213 S N 0.954 116.683 115.700 0.047 0.000 2.419 213 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 213 S C 1.818 176.434 174.600 0.026 0.000 1.019 213 S CA 1.464 59.683 58.200 0.032 0.000 0.982 213 S CB -0.907 62.306 63.200 0.022 0.000 0.789 213 S HN 0.429 nan 8.310 nan 0.000 0.490 214 K N -0.185 120.229 120.400 0.024 0.000 2.474 214 K HA 0.248 4.568 4.320 -0.000 0.000 0.204 214 K C 0.001 176.608 176.600 0.012 0.000 1.220 214 K CA -0.306 55.988 56.287 0.012 0.000 0.966 214 K CB -0.209 32.288 32.500 -0.005 0.000 1.049 214 K HN 0.052 nan 8.250 nan 0.000 0.554 215 N N 2.821 121.538 118.700 0.028 0.000 2.416 215 N HA -0.031 4.709 4.740 -0.000 0.000 0.291 215 N C -0.371 175.162 175.510 0.038 0.000 1.257 215 N CA 0.465 53.533 53.050 0.029 0.000 1.043 215 N CB 0.979 39.504 38.487 0.063 0.000 1.441 215 N HN 0.315 nan 8.380 nan 0.000 0.490 216 E N 0.464 120.673 120.200 0.015 0.000 2.442 216 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 216 E C 0.555 177.163 176.600 0.014 0.000 1.030 216 E CA 0.390 56.799 56.400 0.015 0.000 0.869 216 E CB 0.217 29.924 29.700 0.013 0.000 0.857 216 E HN 0.324 nan 8.360 nan 0.000 0.505 217 N N -0.102 118.606 118.700 0.012 0.000 2.299 217 N HA 0.031 4.771 4.740 -0.000 0.000 0.246 217 N C -1.383 174.145 175.510 0.031 0.000 1.254 217 N CA 0.010 53.073 53.050 0.021 0.000 0.879 217 N CB 0.872 39.371 38.487 0.021 0.000 1.214 217 N HN 0.027 nan 8.380 nan 0.000 0.510 218 T N -1.537 113.036 114.554 0.032 0.000 2.923 218 T HA 0.572 4.922 4.350 -0.000 0.000 0.311 218 T C -1.361 173.358 174.700 0.032 0.000 1.183 218 T CA -0.798 61.331 62.100 0.049 0.000 1.020 218 T CB 1.348 70.242 68.868 0.043 0.000 1.165 218 T HN -0.103 nan 8.240 nan 0.000 0.482 219 R N 2.138 122.638 120.500 -0.001 0.000 2.664 219 R HA 0.658 4.998 4.340 -0.000 0.000 0.286 219 R C -1.030 175.057 176.300 -0.356 0.000 0.967 219 R CA -0.688 55.279 56.100 -0.222 0.000 0.933 219 R CB 0.981 31.187 30.300 -0.157 0.000 1.146 219 R HN 0.898 nan 8.270 nan 0.000 0.468 220 Y N -0.875 118.873 120.300 -0.920 0.000 2.597 220 Y HA 0.808 5.358 4.550 0.000 0.000 0.340 220 Y C -1.489 173.603 175.900 -1.348 0.000 1.097 220 Y CA -1.650 55.883 58.100 -0.944 0.000 1.037 220 Y CB 1.508 39.836 38.460 -0.220 0.000 1.305 220 Y HN 0.377 nan 8.280 nan 0.000 0.463 221 F N 0.356 120.087 119.950 -0.366 0.000 2.641 221 F HA 0.873 5.400 4.527 -0.000 0.000 0.308 221 F C 0.053 175.836 175.800 -0.028 0.000 1.105 221 F CA -0.973 56.901 58.000 -0.209 0.000 0.964 221 F CB 2.398 41.172 39.000 -0.377 0.000 1.294 221 F HN 0.956 nan 8.300 nan 0.000 0.442 222 G N -0.078 108.956 108.800 0.391 0.000 2.579 222 G HA2 0.560 4.520 3.960 -0.000 0.000 0.292 222 G HA3 0.560 4.520 3.960 -0.000 0.000 0.292 222 G C -1.957 173.088 174.900 0.242 0.000 1.484 222 G CA -0.675 44.606 45.100 0.301 0.000 0.813 222 G HN 0.882 nan 8.290 nan 0.000 0.515 223 T N -1.081 113.524 114.554 0.085 0.000 3.071 223 T HA 0.578 4.928 4.350 -0.000 0.000 0.311 223 T C -1.771 173.131 174.700 0.337 0.000 1.042 223 T CA -0.571 61.666 62.100 0.228 0.000 1.028 223 T CB 1.431 70.406 68.868 0.178 0.000 1.068 223 T HN 0.958 nan 8.240 nan 0.000 0.451 224 Y N 3.604 124.126 120.300 0.371 0.000 2.323 224 Y HA 0.605 5.155 4.550 -0.000 0.000 0.331 224 Y C -0.174 175.862 175.900 0.227 0.000 1.092 224 Y CA -0.384 57.950 58.100 0.390 0.000 1.150 224 Y CB 1.538 40.180 38.460 0.303 0.000 1.200 224 Y HN 0.790 nan 8.280 nan 0.000 0.472 225 T N 4.913 119.189 114.554 -0.463 0.000 3.077 225 T HA 0.429 4.779 4.350 -0.000 0.000 0.359 225 T C -0.111 174.216 174.700 -0.622 0.000 1.108 225 T CA -0.581 61.322 62.100 -0.328 0.000 1.170 225 T CB 0.422 69.231 68.868 -0.098 0.000 1.045 225 T HN 0.954 nan 8.240 nan 0.000 0.505 226 G N 0.850 109.229 108.800 -0.701 0.000 2.356 226 G HA2 0.715 4.675 3.960 -0.000 0.000 0.298 226 G HA3 0.715 4.675 3.960 -0.000 0.000 0.298 226 G C -0.071 174.789 174.900 -0.067 0.000 1.145 226 G CA -0.688 44.164 45.100 -0.414 0.000 0.850 226 G HN 0.956 nan 8.290 nan 0.000 0.487 227 G N 0.760 109.561 108.800 0.002 0.000 2.429 227 G HA2 0.285 4.245 3.960 -0.000 0.000 0.300 227 G HA3 0.285 4.245 3.960 -0.000 0.000 0.300 227 G C 0.197 175.126 174.900 0.049 0.000 1.598 227 G CA -0.222 44.898 45.100 0.034 0.000 0.863 227 G HN 0.577 nan 8.290 nan 0.000 0.614 228 E N -0.019 120.207 120.200 0.044 0.000 2.160 228 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 228 E C 0.868 177.484 176.600 0.026 0.000 0.991 228 E CA 1.548 57.968 56.400 0.035 0.000 0.810 228 E CB -0.093 29.623 29.700 0.026 0.000 0.742 228 E HN 0.596 nan 8.360 nan 0.000 0.466 229 N N -0.535 118.179 118.700 0.025 0.000 2.605 229 N HA 0.100 4.840 4.740 -0.000 0.000 0.265 229 N C -0.664 174.856 175.510 0.017 0.000 1.625 229 N CA -0.328 52.733 53.050 0.019 0.000 0.862 229 N CB 0.886 39.380 38.487 0.011 0.000 1.415 229 N HN -0.092 nan 8.380 nan 0.000 0.513 230 V N -0.837 119.089 119.914 0.021 0.000 2.555 230 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 230 V C -2.279 173.826 176.094 0.019 0.000 1.044 230 V CA -1.549 60.759 62.300 0.014 0.000 1.026 230 V CB 0.893 32.717 31.823 0.001 0.000 0.981 230 V HN 0.189 nan 8.190 nan 0.000 0.480 231 P HA 0.377 nan 4.420 nan 0.000 0.280 231 P C -2.634 174.673 177.300 0.011 0.000 1.244 231 P CA -1.393 61.711 63.100 0.007 0.000 0.784 231 P CB 0.981 32.679 31.700 -0.002 0.000 0.913 232 P HA 0.221 nan 4.420 nan 0.000 0.281 232 P C -0.942 176.338 177.300 -0.034 0.000 1.249 232 P CA -0.453 62.663 63.100 0.027 0.000 0.810 232 P CB 1.039 32.776 31.700 0.062 0.000 1.008 233 V N 2.127 121.998 119.914 -0.072 0.000 2.612 233 V HA 0.520 4.640 4.120 -0.000 0.000 0.301 233 V C -0.158 175.770 176.094 -0.277 0.000 1.059 233 V CA -0.573 61.627 62.300 -0.168 0.000 0.886 233 V CB 1.436 33.176 31.823 -0.138 0.000 1.007 233 V HN 0.381 nan 8.190 nan 0.000 0.426 234 L N 3.859 124.855 121.223 -0.379 0.000 2.434 234 L HA 0.751 5.091 4.340 -0.000 0.000 0.260 234 L C -1.049 175.510 176.870 -0.517 0.000 0.983 234 L CA -0.720 53.884 54.840 -0.394 0.000 0.820 234 L CB 2.670 44.576 42.059 -0.255 0.000 1.361 234 L HN 0.710 nan 8.230 nan 0.000 0.410 235 H N 1.263 120.263 119.070 -0.115 0.000 2.670 235 H HA 0.736 5.292 4.556 0.000 0.000 0.361 235 H C -1.159 174.097 175.328 -0.121 0.000 1.169 235 H CA -0.633 55.354 56.048 -0.102 0.000 1.198 235 H CB 2.717 32.425 29.762 -0.091 0.000 1.700 235 H HN 0.457 nan 8.280 nan 0.000 0.542 236 I N 1.199 121.783 120.570 0.023 0.000 2.478 236 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 236 I C -1.238 174.845 176.117 -0.058 0.000 1.042 236 I CA 0.065 61.328 61.300 -0.060 0.000 1.067 236 I CB 1.245 39.196 38.000 -0.081 0.000 1.233 236 I HN 0.688 nan 8.210 nan 0.000 0.431 237 T N 5.027 119.523 114.554 -0.098 0.000 3.159 237 T HA 0.215 4.565 4.350 -0.000 0.000 0.343 237 T C -0.231 174.392 174.700 -0.128 0.000 1.364 237 T CA -0.725 61.315 62.100 -0.099 0.000 1.102 237 T CB 1.088 69.906 68.868 -0.084 0.000 1.263 237 T HN 0.664 nan 8.240 nan 0.000 0.477 238 N N 0.424 119.053 118.700 -0.118 0.000 2.327 238 N HA 0.019 4.759 4.740 -0.000 0.000 0.231 238 N C 0.989 176.452 175.510 -0.078 0.000 1.130 238 N CA -0.196 52.781 53.050 -0.122 0.000 0.845 238 N CB 0.058 38.472 38.487 -0.120 0.000 1.073 238 N HN 0.703 nan 8.380 nan 0.000 0.496 239 T N -4.699 109.811 114.554 -0.073 0.000 3.023 239 T HA 0.490 4.840 4.350 -0.000 0.000 0.253 239 T C 0.611 175.279 174.700 -0.054 0.000 1.038 239 T CA -0.256 61.812 62.100 -0.054 0.000 0.962 239 T CB 0.231 69.068 68.868 -0.052 0.000 1.018 239 T HN 0.273 nan 8.240 nan 0.000 0.521 240 A N 1.302 124.080 122.820 -0.070 0.000 2.305 240 A HA 0.711 5.031 4.320 -0.000 0.000 0.322 240 A C -0.051 177.497 177.584 -0.060 0.000 1.187 240 A CA -0.547 51.448 52.037 -0.070 0.000 0.825 240 A CB 0.957 19.901 19.000 -0.094 0.000 1.164 240 A HN 0.318 nan 8.150 nan 0.000 0.498 241 T N 1.303 115.830 114.554 -0.045 0.000 2.908 241 T HA 0.677 5.027 4.350 -0.000 0.000 0.290 241 T C -0.310 174.370 174.700 -0.033 0.000 1.034 241 T CA -0.291 61.792 62.100 -0.027 0.000 1.010 241 T CB 1.713 70.577 68.868 -0.006 0.000 1.068 241 T HN 0.578 nan 8.240 nan 0.000 0.481 242 T N 1.755 116.298 114.554 -0.019 0.000 2.841 242 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 242 T C -0.376 174.348 174.700 0.040 0.000 1.000 242 T CA -0.492 61.598 62.100 -0.017 0.000 0.977 242 T CB 1.301 70.132 68.868 -0.063 0.000 0.979 242 T HN 0.354 nan 8.240 nan 0.000 0.446 243 V N 4.643 124.588 119.914 0.052 0.000 2.481 243 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 243 V C 0.719 176.887 176.094 0.123 0.000 1.042 243 V CA -0.454 61.890 62.300 0.074 0.000 0.928 243 V CB 1.374 33.227 31.823 0.050 0.000 0.986 243 V HN 0.815 nan 8.190 nan 0.000 0.462 244 L N 4.252 125.547 121.223 0.121 0.000 2.693 244 L HA 0.325 4.665 4.340 -0.000 0.000 0.235 244 L C 0.428 177.353 176.870 0.092 0.000 1.127 244 L CA 0.041 54.966 54.840 0.141 0.000 0.914 244 L CB 0.045 42.196 42.059 0.153 0.000 1.193 244 L HN 0.440 nan 8.230 nan 0.000 0.502 245 L N 1.776 123.040 121.223 0.070 0.000 2.490 245 L HA 0.024 4.364 4.340 -0.000 0.000 0.274 245 L C 0.426 177.320 176.870 0.039 0.000 1.201 245 L CA -0.130 54.739 54.840 0.048 0.000 0.869 245 L CB 0.302 42.382 42.059 0.034 0.000 1.123 245 L HN 0.237 nan 8.230 nan 0.000 0.484 246 D N 1.742 122.159 120.400 0.029 0.000 2.440 246 D HA -0.001 4.639 4.640 -0.000 0.000 0.269 246 D C 0.674 176.982 176.300 0.014 0.000 1.249 246 D CA -0.459 53.551 54.000 0.017 0.000 1.055 246 D CB 0.475 41.283 40.800 0.013 0.000 1.104 246 D HN 0.402 nan 8.370 nan 0.000 0.561 247 E N -1.246 118.959 120.200 0.008 0.000 2.267 247 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 247 E C 1.387 177.991 176.600 0.007 0.000 0.998 247 E CA 1.208 57.612 56.400 0.006 0.000 0.830 247 E CB -0.095 29.608 29.700 0.003 0.000 0.751 247 E HN 0.350 nan 8.360 nan 0.000 0.491 248 Q N -1.024 118.780 119.800 0.007 0.000 2.282 248 Q HA 0.222 4.562 4.340 -0.000 0.000 0.206 248 Q C 0.746 176.750 176.000 0.007 0.000 0.878 248 Q CA 0.631 56.438 55.803 0.006 0.000 0.944 248 Q CB 1.122 29.863 28.738 0.005 0.000 1.100 248 Q HN 0.281 nan 8.270 nan 0.000 0.509 249 G N 1.427 110.233 108.800 0.010 0.000 2.248 249 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.252 249 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.252 249 G C -0.190 174.719 174.900 0.014 0.000 1.085 249 G CA 0.336 45.443 45.100 0.011 0.000 0.845 249 G HN 0.447 nan 8.290 nan 0.000 0.494 250 V N -1.091 118.835 119.914 0.020 0.000 2.623 250 V HA 0.966 5.086 4.120 -0.000 0.000 0.304 250 V C 0.537 176.653 176.094 0.037 0.000 1.054 250 V CA 0.513 62.829 62.300 0.026 0.000 0.882 250 V CB 1.738 33.573 31.823 0.020 0.000 1.002 250 V HN 1.349 nan 8.190 nan 0.000 0.424 251 G N 4.791 113.622 108.800 0.051 0.000 2.532 251 G HA2 0.676 4.636 3.960 -0.000 0.000 0.291 251 G HA3 0.676 4.636 3.960 -0.000 0.000 0.291 251 G C -2.901 172.040 174.900 0.069 0.000 1.349 251 G CA -1.930 43.208 45.100 0.065 0.000 1.038 251 G HN 0.694 nan 8.290 nan 0.000 0.518 252 P HA 0.107 nan 4.420 nan 0.000 0.262 252 P C -0.375 176.983 177.300 0.097 0.000 1.182 252 P CA 0.375 63.525 63.100 0.084 0.000 0.761 252 P CB 0.424 32.183 31.700 0.099 0.000 0.795 253 L N 3.892 125.167 121.223 0.087 0.000 2.312 253 L HA 0.295 4.635 4.340 -0.000 0.000 0.281 253 L C 0.059 177.003 176.870 0.123 0.000 1.070 253 L CA -0.652 54.248 54.840 0.099 0.000 0.805 253 L CB 0.927 43.025 42.059 0.065 0.000 1.174 253 L HN 0.371 nan 8.230 nan 0.000 0.434 254 C N 3.336 122.734 119.300 0.163 0.000 2.183 254 C HA 0.135 4.595 4.460 -0.000 0.000 0.409 254 C C 1.719 176.804 174.990 0.159 0.000 1.022 254 C CA -0.889 58.236 59.018 0.178 0.000 1.367 254 C CB -1.072 26.785 27.740 0.195 0.000 1.650 254 C HN 0.902 nan 8.230 nan 0.000 0.499 255 K N 2.127 122.605 120.400 0.130 0.000 1.998 255 K HA -0.206 4.114 4.320 -0.000 0.000 0.228 255 K C 1.170 177.836 176.600 0.110 0.000 1.053 255 K CA 2.009 58.357 56.287 0.102 0.000 0.988 255 K CB -0.089 32.467 32.500 0.093 0.000 0.735 255 K HN 0.741 nan 8.250 nan 0.000 0.448 256 A N 1.770 124.671 122.820 0.135 0.000 2.331 256 A HA 0.101 4.421 4.320 -0.000 0.000 0.283 256 A C -0.851 176.805 177.584 0.120 0.000 1.142 256 A CA -0.517 51.591 52.037 0.118 0.000 0.812 256 A CB 0.431 19.510 19.000 0.133 0.000 1.074 256 A HN 0.239 nan 8.150 nan 0.000 0.497 257 D N 2.323 122.787 120.400 0.106 0.000 2.619 257 D HA 0.190 4.830 4.640 -0.000 0.000 0.238 257 D C -0.308 176.010 176.300 0.030 0.000 1.158 257 D CA 1.175 55.255 54.000 0.134 0.000 1.251 257 D CB -0.454 40.443 40.800 0.163 0.000 1.134 257 D HN 0.295 nan 8.370 nan 0.000 0.487 258 S N 0.531 116.220 115.700 -0.018 0.000 2.541 258 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 258 S C -1.056 173.370 174.600 -0.290 0.000 1.133 258 S CA -0.816 57.246 58.200 -0.230 0.000 0.876 258 S CB 2.257 65.256 63.200 -0.335 0.000 1.105 258 S HN 0.195 nan 8.310 nan 0.000 0.470 259 L N 2.940 123.905 121.223 -0.430 0.000 2.325 259 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 259 L C -1.962 174.666 176.870 -0.404 0.000 1.004 259 L CA -0.345 54.324 54.840 -0.287 0.000 0.823 259 L CB 0.520 42.436 42.059 -0.238 0.000 1.236 259 L HN 0.677 nan 8.230 nan 0.000 0.415 260 Y N 4.308 124.559 120.300 -0.082 0.000 2.335 260 Y HA 0.629 5.179 4.550 -0.000 0.000 0.339 260 Y C -0.035 175.795 175.900 -0.116 0.000 0.987 260 Y CA -0.651 57.393 58.100 -0.095 0.000 1.140 260 Y CB 1.727 40.148 38.460 -0.065 0.000 1.173 260 Y HN 0.293 nan 8.280 nan 0.000 0.486 261 V N 3.525 123.399 119.914 -0.066 0.000 2.604 261 V HA 0.704 4.824 4.120 -0.000 0.000 0.305 261 V C -0.876 175.164 176.094 -0.091 0.000 1.043 261 V CA -0.552 61.606 62.300 -0.237 0.000 0.888 261 V CB 2.107 33.544 31.823 -0.644 0.000 0.995 261 V HN 0.862 nan 8.190 nan 0.000 0.429 262 S N 3.083 118.821 115.700 0.063 0.000 2.541 262 S HA 0.983 5.453 4.470 -0.000 0.000 0.271 262 S C -0.646 174.227 174.600 0.455 0.000 1.133 262 S CA -0.373 57.974 58.200 0.245 0.000 0.876 262 S CB 2.060 65.418 63.200 0.264 0.000 1.105 262 S HN 1.393 nan 8.310 nan 0.000 0.470 263 A N 0.897 124.037 122.820 0.533 0.000 2.586 263 A HA 0.884 5.204 4.320 -0.000 0.000 0.290 263 A C -1.866 176.039 177.584 0.534 0.000 1.086 263 A CA -0.851 51.542 52.037 0.593 0.000 0.665 263 A CB 1.106 20.466 19.000 0.601 0.000 1.279 263 A HN 1.269 nan 8.150 nan 0.000 0.423 264 V N 0.791 120.991 119.914 0.476 0.000 2.924 264 V HA 0.536 4.656 4.120 -0.000 0.000 0.300 264 V C -1.808 174.413 176.094 0.212 0.000 1.227 264 V CA -0.741 61.734 62.300 0.292 0.000 0.954 264 V CB 2.333 34.309 31.823 0.254 0.000 1.055 264 V HN 0.868 nan 8.190 nan 0.000 0.429 265 D N 4.107 124.586 120.400 0.132 0.000 2.586 265 D HA 0.321 4.961 4.640 -0.000 0.000 0.254 265 D C -0.810 175.456 176.300 -0.057 0.000 1.248 265 D CA -0.208 53.850 54.000 0.097 0.000 0.843 265 D CB 1.916 42.888 40.800 0.286 0.000 1.332 265 D HN 0.340 nan 8.370 nan 0.000 0.523 266 I N 1.339 121.772 120.570 -0.228 0.000 2.347 266 I HA 0.030 4.200 4.170 -0.000 0.000 0.294 266 I C 1.631 177.613 176.117 -0.225 0.000 1.090 266 I CA -0.149 61.039 61.300 -0.187 0.000 1.314 266 I CB 0.641 38.440 38.000 -0.335 0.000 1.423 266 I HN 0.334 nan 8.210 nan 0.000 0.503 267 C N 4.190 123.509 119.300 0.031 0.000 2.446 267 C HA 0.404 4.864 4.460 -0.000 0.000 0.279 267 C C 1.441 176.527 174.990 0.161 0.000 1.366 267 C CA 0.689 59.811 59.018 0.174 0.000 1.763 267 C CB -1.663 26.207 27.740 0.218 0.000 1.929 267 C HN 1.046 nan 8.230 nan 0.000 0.509 268 G N -0.837 108.089 108.800 0.210 0.000 2.403 268 G HA2 0.266 4.226 3.960 -0.000 0.000 0.223 268 G HA3 0.266 4.226 3.960 -0.000 0.000 0.223 268 G C -1.864 173.272 174.900 0.393 0.000 1.287 268 G CA -0.775 44.497 45.100 0.287 0.000 0.982 268 G HN 0.106 nan 8.290 nan 0.000 0.471 269 L N 0.483 121.846 121.223 0.232 0.000 2.333 269 L HA 0.630 4.970 4.340 -0.000 0.000 0.280 269 L C -0.788 176.155 176.870 0.122 0.000 1.004 269 L CA -0.779 54.143 54.840 0.137 0.000 0.820 269 L CB 1.911 43.947 42.059 -0.039 0.000 1.247 269 L HN 0.506 nan 8.230 nan 0.000 0.416 270 F N 2.326 122.286 119.950 0.017 0.000 2.420 270 F HA 0.371 4.898 4.527 -0.000 0.000 0.352 270 F C 0.203 175.986 175.800 -0.028 0.000 1.108 270 F CA -0.226 57.777 58.000 0.005 0.000 1.162 270 F CB 1.169 40.177 39.000 0.014 0.000 1.118 270 F HN 0.292 nan 8.300 nan 0.000 0.510 271 T N 6.873 121.527 114.554 0.167 0.000 2.756 271 T HA 0.258 4.608 4.350 -0.000 0.000 0.290 271 T C -0.057 174.842 174.700 0.333 0.000 0.985 271 T CA -0.748 61.469 62.100 0.195 0.000 0.955 271 T CB 0.235 69.120 68.868 0.029 0.000 0.930 271 T HN 0.481 nan 8.240 nan 0.000 0.451 272 N N 1.773 120.660 118.700 0.311 0.000 2.415 272 N HA 0.066 4.806 4.740 -0.000 0.000 0.248 272 N C 1.518 177.107 175.510 0.132 0.000 1.271 272 N CA 0.036 53.225 53.050 0.231 0.000 0.913 272 N CB 0.929 39.459 38.487 0.072 0.000 1.129 272 N HN 0.519 nan 8.380 nan 0.000 0.444 273 T N -0.013 114.606 114.554 0.109 0.000 2.720 273 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 273 T C 1.959 176.681 174.700 0.036 0.000 1.037 273 T CA 1.933 64.069 62.100 0.060 0.000 1.144 273 T CB -0.353 68.543 68.868 0.045 0.000 0.864 273 T HN 0.695 nan 8.240 nan 0.000 0.444 274 S N 0.903 116.620 115.700 0.029 0.000 2.469 274 S HA 0.149 4.619 4.470 -0.000 0.000 0.238 274 S C 2.043 176.650 174.600 0.012 0.000 0.998 274 S CA 0.971 59.179 58.200 0.013 0.000 0.957 274 S CB -0.721 62.480 63.200 0.002 0.000 0.764 274 S HN 0.931 nan 8.310 nan 0.000 0.514 275 G N 0.309 109.123 108.800 0.024 0.000 2.176 275 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 275 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 275 G C 0.130 175.033 174.900 0.005 0.000 0.986 275 G CA 0.051 45.160 45.100 0.015 0.000 0.643 275 G HN 0.712 nan 8.290 nan 0.000 0.522 276 T N 1.094 115.651 114.554 0.005 0.000 2.913 276 T HA 0.557 4.907 4.350 -0.000 0.000 0.297 276 T C 0.181 174.876 174.700 -0.008 0.000 1.029 276 T CA 0.155 62.245 62.100 -0.017 0.000 1.104 276 T CB 1.850 70.701 68.868 -0.027 0.000 0.964 276 T HN 0.429 nan 8.240 nan 0.000 0.532 277 Q N 1.289 121.057 119.800 -0.054 0.000 2.306 277 Q HA 0.527 4.867 4.340 -0.000 0.000 0.265 277 Q C -0.593 175.324 176.000 -0.138 0.000 1.022 277 Q CA -0.926 54.834 55.803 -0.071 0.000 0.853 277 Q CB 1.906 30.563 28.738 -0.135 0.000 1.327 277 Q HN 0.736 nan 8.270 nan 0.000 0.449 278 Q N 0.431 120.167 119.800 -0.106 0.000 2.352 278 Q HA 0.306 4.646 4.340 -0.000 0.000 0.270 278 Q C -1.522 174.484 176.000 0.010 0.000 1.006 278 Q CA -0.830 54.894 55.803 -0.133 0.000 0.880 278 Q CB 0.924 29.627 28.738 -0.058 0.000 1.392 278 Q HN 0.547 nan 8.270 nan 0.000 0.401 279 W N 2.011 123.356 121.300 0.073 0.000 2.231 279 W HA 0.202 4.862 4.660 0.000 0.000 0.341 279 W C 0.433 177.009 176.519 0.094 0.000 1.298 279 W CA 0.005 57.398 57.345 0.080 0.000 1.266 279 W CB 0.504 30.001 29.460 0.061 0.000 1.172 279 W HN 0.581 nan 8.180 nan 0.000 0.568 280 K N 2.047 122.687 120.400 0.400 0.000 2.324 280 K HA 0.734 5.054 4.320 -0.000 0.000 0.253 280 K C -0.173 176.548 176.600 0.202 0.000 0.932 280 K CA -0.569 55.878 56.287 0.267 0.000 0.799 280 K CB 1.419 34.072 32.500 0.255 0.000 1.154 280 K HN 0.564 nan 8.250 nan 0.000 0.425 281 G N 2.792 111.688 108.800 0.160 0.000 2.658 281 G HA2 0.691 4.651 3.960 -0.000 0.000 0.292 281 G HA3 0.691 4.651 3.960 -0.000 0.000 0.292 281 G C -1.615 173.361 174.900 0.127 0.000 1.320 281 G CA -0.782 44.396 45.100 0.130 0.000 0.933 281 G HN 0.489 nan 8.290 nan 0.000 0.476 282 L N 1.073 122.374 121.223 0.129 0.000 2.409 282 L HA 0.494 4.834 4.340 -0.000 0.000 0.262 282 L C -2.190 174.750 176.870 0.118 0.000 0.992 282 L CA -2.048 52.856 54.840 0.108 0.000 0.817 282 L CB 3.249 45.360 42.059 0.087 0.000 1.350 282 L HN 0.374 nan 8.230 nan 0.000 0.411 283 P HA 0.122 nan 4.420 nan 0.000 0.270 283 P C -1.394 175.982 177.300 0.127 0.000 1.223 283 P CA -0.344 62.846 63.100 0.150 0.000 0.785 283 P CB 1.156 32.915 31.700 0.099 0.000 0.923 284 R N 1.603 122.218 120.500 0.192 0.000 2.686 284 R HA 0.431 4.771 4.340 -0.000 0.000 0.286 284 R C -1.439 174.962 176.300 0.168 0.000 0.969 284 R CA -0.867 55.282 56.100 0.082 0.000 0.898 284 R CB 1.090 31.384 30.300 -0.010 0.000 1.183 284 R HN 0.457 nan 8.270 nan 0.000 0.456 285 Y N 3.617 123.826 120.300 -0.151 0.000 2.376 285 Y HA 0.574 5.124 4.550 -0.000 0.000 0.325 285 Y C -1.675 174.067 175.900 -0.262 0.000 1.199 285 Y CA -0.694 57.386 58.100 -0.034 0.000 1.206 285 Y CB 1.024 39.440 38.460 -0.072 0.000 1.229 285 Y HN 0.542 nan 8.280 nan 0.000 0.480 286 F N 3.405 123.075 119.950 -0.467 0.000 2.588 286 F HA 0.488 5.015 4.527 -0.000 0.000 0.310 286 F C -0.773 174.621 175.800 -0.677 0.000 1.082 286 F CA -1.166 56.604 58.000 -0.383 0.000 0.929 286 F CB 2.261 41.134 39.000 -0.212 0.000 1.254 286 F HN 0.378 nan 8.300 nan 0.000 0.455 287 K N 3.486 123.836 120.400 -0.084 0.000 2.705 287 K HA 0.619 4.939 4.320 -0.000 0.000 0.238 287 K C -1.898 174.730 176.600 0.048 0.000 0.996 287 K CA -0.253 55.997 56.287 -0.061 0.000 1.007 287 K CB 0.774 33.333 32.500 0.097 0.000 1.206 287 K HN 0.614 nan 8.250 nan 0.000 0.488 288 I N 2.479 123.063 120.570 0.023 0.000 2.392 288 I HA 0.271 4.441 4.170 -0.000 0.000 0.295 288 I C -0.141 176.002 176.117 0.043 0.000 0.985 288 I CA -0.467 60.861 61.300 0.047 0.000 1.221 288 I CB 2.167 40.181 38.000 0.022 0.000 1.366 288 I HN 0.422 nan 8.210 nan 0.000 0.467 289 T N 6.814 121.416 114.554 0.080 0.000 2.772 289 T HA 0.644 4.994 4.350 -0.000 0.000 0.288 289 T C -0.270 174.510 174.700 0.132 0.000 0.994 289 T CA -0.548 61.627 62.100 0.125 0.000 0.951 289 T CB 0.492 69.435 68.868 0.125 0.000 0.933 289 T HN 0.247 nan 8.240 nan 0.000 0.447 290 L N 3.911 125.235 121.223 0.169 0.000 2.334 290 L HA 0.759 5.099 4.340 -0.000 0.000 0.273 290 L C 0.435 177.550 176.870 0.408 0.000 1.013 290 L CA -1.159 53.816 54.840 0.226 0.000 0.816 290 L CB 1.758 43.857 42.059 0.067 0.000 1.278 290 L HN 0.641 nan 8.230 nan 0.000 0.431 291 R N 0.724 121.465 120.500 0.402 0.000 2.905 291 R HA 0.596 4.936 4.340 -0.000 0.000 0.260 291 R C -1.295 175.141 176.300 0.227 0.000 1.086 291 R CA -1.162 55.138 56.100 0.332 0.000 0.978 291 R CB 1.625 32.006 30.300 0.136 0.000 1.215 291 R HN 0.351 nan 8.270 nan 0.000 0.480 292 K N 1.346 121.770 120.400 0.039 0.000 2.263 292 K HA 0.233 4.553 4.320 -0.000 0.000 0.282 292 K C -0.583 175.969 176.600 -0.080 0.000 1.089 292 K CA -0.733 55.463 56.287 -0.152 0.000 0.907 292 K CB 1.142 33.506 32.500 -0.227 0.000 1.148 292 K HN 0.264 nan 8.250 nan 0.000 0.470 293 R N 1.698 122.155 120.500 -0.071 0.000 2.346 293 R HA 0.181 4.521 4.340 -0.000 0.000 0.311 293 R C -0.672 175.593 176.300 -0.058 0.000 0.983 293 R CA -0.310 55.767 56.100 -0.038 0.000 0.880 293 R CB 1.397 31.698 30.300 0.001 0.000 1.100 293 R HN 0.439 nan 8.270 nan 0.000 0.453 294 S N 3.483 119.155 115.700 -0.047 0.000 2.513 294 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 294 S C -0.310 174.266 174.600 -0.039 0.000 1.254 294 S CA -0.239 57.931 58.200 -0.049 0.000 1.053 294 S CB 0.037 63.212 63.200 -0.041 0.000 0.958 294 S HN 0.461 nan 8.310 nan 0.000 0.491 295 V N 2.758 122.646 119.914 -0.044 0.000 3.156 295 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 295 V C -1.065 174.999 176.094 -0.049 0.000 1.234 295 V CA -1.198 61.076 62.300 -0.043 0.000 1.065 295 V CB 1.766 33.562 31.823 -0.045 0.000 1.088 295 V HN 0.924 nan 8.190 nan 0.000 0.451 296 K N 1.047 121.412 120.400 -0.058 0.000 2.259 296 K HA 0.548 4.868 4.320 -0.000 0.000 0.249 296 K C -0.804 175.739 176.600 -0.095 0.000 0.942 296 K CA -0.615 55.635 56.287 -0.061 0.000 0.816 296 K CB 1.898 34.368 32.500 -0.049 0.000 1.155 296 K HN 0.788 nan 8.250 nan 0.000 0.428 297 N N 3.730 122.378 118.700 -0.087 0.000 2.420 297 N HA 0.092 4.832 4.740 -0.000 0.000 0.262 297 N C -1.564 173.857 175.510 -0.147 0.000 1.144 297 N CA -2.083 50.891 53.050 -0.128 0.000 0.952 297 N CB 0.941 39.396 38.487 -0.054 0.000 1.081 297 N HN 0.525 nan 8.380 nan 0.000 0.480 298 P HA -0.022 nan 4.420 nan 0.000 0.231 298 P C -0.456 176.838 177.300 -0.009 0.000 1.168 298 P CA 0.825 63.792 63.100 -0.222 0.000 0.779 298 P CB 0.187 31.660 31.700 -0.379 0.000 0.844 299 Y N 1.296 121.623 120.300 0.046 0.000 2.545 299 Y HA 0.554 5.104 4.550 -0.000 0.000 0.324 299 Y C -1.968 173.984 175.900 0.086 0.000 1.220 299 Y CA -3.952 54.192 58.100 0.073 0.000 1.290 299 Y CB -0.559 38.029 38.460 0.215 0.000 1.355 299 Y HN -0.123 nan 8.280 nan 0.000 0.516 300 P HA 0.259 nan 4.420 nan 0.000 0.299 300 P C 0.396 177.823 177.300 0.211 0.000 1.323 300 P CA -0.462 62.754 63.100 0.194 0.000 0.896 300 P CB 1.943 33.720 31.700 0.129 0.000 1.081 301 I N 1.530 122.179 120.570 0.132 0.000 2.113 301 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 301 I C 2.409 178.585 176.117 0.098 0.000 1.057 301 I CA 2.183 63.541 61.300 0.097 0.000 1.314 301 I CB -2.246 35.791 38.000 0.061 0.000 1.022 301 I HN 0.404 nan 8.210 nan 0.000 0.408 302 S N 1.484 117.247 115.700 0.104 0.000 2.378 302 S HA -0.308 4.162 4.470 -0.000 0.000 0.229 302 S C 2.013 176.693 174.600 0.134 0.000 1.052 302 S CA 1.717 59.977 58.200 0.100 0.000 1.084 302 S CB -1.483 61.777 63.200 0.100 0.000 0.950 302 S HN 0.422 nan 8.310 nan 0.000 0.440 303 F N 2.833 122.787 119.950 0.006 0.000 2.269 303 F HA 0.093 4.620 4.527 -0.000 0.000 0.301 303 F C 1.798 177.595 175.800 -0.005 0.000 1.082 303 F CA 0.506 58.499 58.000 -0.013 0.000 1.360 303 F CB -0.398 38.585 39.000 -0.028 0.000 1.041 303 F HN 0.128 nan 8.300 nan 0.000 0.512 304 L N -0.743 120.466 121.223 -0.024 0.000 2.068 304 L HA -0.167 4.173 4.340 -0.000 0.000 0.204 304 L C 2.431 179.235 176.870 -0.109 0.000 1.076 304 L CA 0.916 55.694 54.840 -0.104 0.000 0.753 304 L CB -1.081 40.991 42.059 0.023 0.000 0.910 304 L HN 0.098 nan 8.230 nan 0.000 0.439 305 L N -0.338 120.858 121.223 -0.045 0.000 2.083 305 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 305 L C 2.752 179.586 176.870 -0.061 0.000 1.083 305 L CA 0.982 55.799 54.840 -0.038 0.000 0.752 305 L CB -0.931 41.124 42.059 -0.007 0.000 0.899 305 L HN 0.236 nan 8.230 nan 0.000 0.433 306 S N 0.178 115.834 115.700 -0.073 0.000 2.421 306 S HA -0.306 4.164 4.470 -0.000 0.000 0.239 306 S C 1.427 175.962 174.600 -0.107 0.000 1.054 306 S CA 2.002 60.155 58.200 -0.078 0.000 1.035 306 S CB -0.496 62.651 63.200 -0.088 0.000 0.840 306 S HN 0.641 nan 8.310 nan 0.000 0.475 307 D N 1.077 121.384 120.400 -0.155 0.000 2.127 307 D HA -0.163 4.477 4.640 -0.000 0.000 0.206 307 D C 1.956 178.210 176.300 -0.078 0.000 0.989 307 D CA 1.346 55.266 54.000 -0.133 0.000 0.877 307 D CB -0.540 40.175 40.800 -0.142 0.000 1.042 307 D HN 0.144 nan 8.370 nan 0.000 0.455 308 L N 0.374 121.560 121.223 -0.062 0.000 2.030 308 L HA -0.253 4.087 4.340 -0.000 0.000 0.222 308 L C 2.290 179.141 176.870 -0.033 0.000 1.082 308 L CA 1.911 56.727 54.840 -0.040 0.000 0.785 308 L CB -1.016 41.025 42.059 -0.030 0.000 0.895 308 L HN 0.468 nan 8.230 nan 0.000 0.439 309 I N -0.567 119.983 120.570 -0.033 0.000 2.039 309 I HA -0.367 3.803 4.170 -0.000 0.000 0.233 309 I C 2.151 178.254 176.117 -0.023 0.000 1.040 309 I CA 1.987 63.273 61.300 -0.023 0.000 1.308 309 I CB -0.618 37.370 38.000 -0.020 0.000 1.035 309 I HN 0.367 nan 8.210 nan 0.000 0.392 310 N N 0.328 119.011 118.700 -0.029 0.000 2.396 310 N HA -0.129 4.611 4.740 -0.000 0.000 0.180 310 N C 1.762 177.256 175.510 -0.027 0.000 1.028 310 N CA 0.669 53.705 53.050 -0.024 0.000 0.893 310 N CB -0.288 38.185 38.487 -0.023 0.000 0.967 310 N HN 0.286 nan 8.380 nan 0.000 0.440 311 R N 0.389 120.868 120.500 -0.035 0.000 2.236 311 R HA 0.120 4.460 4.340 -0.000 0.000 0.208 311 R C 0.858 177.144 176.300 -0.023 0.000 1.036 311 R CA 0.827 56.908 56.100 -0.032 0.000 1.001 311 R CB 0.266 30.541 30.300 -0.042 0.000 0.896 311 R HN 0.007 nan 8.270 nan 0.000 0.464 312 R N -0.460 120.027 120.500 -0.021 0.000 2.527 312 R HA 0.164 4.504 4.340 -0.000 0.000 0.402 312 R C -0.398 175.895 176.300 -0.012 0.000 0.933 312 R CA 0.005 56.096 56.100 -0.016 0.000 1.171 312 R CB 1.291 31.582 30.300 -0.016 0.000 1.612 312 R HN 0.112 nan 8.270 nan 0.000 0.546 313 T N -0.385 114.162 114.554 -0.012 0.000 2.482 313 T HA 0.252 4.602 4.350 -0.000 0.000 0.211 313 T C -0.395 174.300 174.700 -0.007 0.000 0.922 313 T CA -0.527 61.568 62.100 -0.008 0.000 1.141 313 T CB 0.569 69.432 68.868 -0.008 0.000 2.503 313 T HN -0.216 nan 8.240 nan 0.000 0.487 314 Q N 2.076 121.872 119.800 -0.005 0.000 2.294 314 Q HA 0.419 4.759 4.340 -0.000 0.000 0.257 314 Q C -0.557 175.441 176.000 -0.004 0.000 0.955 314 Q CA 0.097 55.898 55.803 -0.004 0.000 0.936 314 Q CB 1.013 29.749 28.738 -0.003 0.000 1.188 314 Q HN 0.327 nan 8.270 nan 0.000 0.420 315 R N 1.716 122.213 120.500 -0.004 0.000 2.338 315 R HA 0.633 4.973 4.340 -0.000 0.000 0.317 315 R C -1.236 175.062 176.300 -0.002 0.000 0.968 315 R CA -0.451 55.646 56.100 -0.004 0.000 0.849 315 R CB 1.005 31.302 30.300 -0.005 0.000 1.128 315 R HN 0.331 nan 8.270 nan 0.000 0.448 316 V N 3.444 123.357 119.914 -0.002 0.000 2.686 316 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 316 V C -1.086 175.008 176.094 -0.000 0.000 1.065 316 V CA -0.983 61.316 62.300 -0.001 0.000 0.894 316 V CB 2.143 33.966 31.823 -0.000 0.000 1.004 316 V HN 0.740 nan 8.190 nan 0.000 0.424 317 D N 3.528 123.928 120.400 -0.000 0.000 2.443 317 D HA 0.671 5.311 4.640 -0.000 0.000 0.221 317 D C 0.259 176.560 176.300 0.001 0.000 1.097 317 D CA 0.441 54.441 54.000 0.000 0.000 0.865 317 D CB 1.776 42.575 40.800 -0.000 0.000 1.034 317 D HN 0.899 nan 8.370 nan 0.000 0.511 318 G N 1.124 109.924 108.800 0.001 0.000 2.677 318 G HA2 0.283 4.243 3.960 -0.000 0.000 0.291 318 G HA3 0.283 4.243 3.960 -0.000 0.000 0.291 318 G C -0.923 173.978 174.900 0.002 0.000 1.435 318 G CA -0.842 44.259 45.100 0.001 0.000 0.826 318 G HN 0.276 nan 8.290 nan 0.000 0.491 319 Q N 0.967 120.768 119.800 0.002 0.000 3.089 319 Q HA -0.077 4.263 4.340 -0.000 0.000 0.398 319 Q C -1.870 174.131 176.000 0.003 0.000 1.125 319 Q CA 0.237 56.042 55.803 0.002 0.000 1.180 319 Q CB 0.137 28.877 28.738 0.003 0.000 1.134 319 Q HN 0.353 nan 8.270 nan 0.000 0.478 320 P HA -0.087 nan 4.420 nan 0.000 0.265 320 P C -0.340 176.962 177.300 0.004 0.000 1.222 320 P CA 0.288 63.390 63.100 0.003 0.000 0.767 320 P CB 0.639 32.340 31.700 0.003 0.000 0.801 321 M N 2.932 122.534 119.600 0.004 0.000 2.333 321 M HA 0.308 4.788 4.480 -0.000 0.000 0.257 321 M C 0.629 176.932 176.300 0.005 0.000 1.078 321 M CA -0.007 55.296 55.300 0.005 0.000 1.005 321 M CB -0.253 32.350 32.600 0.005 0.000 1.444 321 M HN 0.302 nan 8.290 nan 0.000 0.496 322 I N -1.645 118.928 120.570 0.004 0.000 3.191 322 I HA 0.782 4.952 4.170 -0.000 0.000 0.313 322 I C 0.593 176.712 176.117 0.003 0.000 1.193 322 I CA -0.790 60.512 61.300 0.004 0.000 0.968 322 I CB 2.067 40.069 38.000 0.003 0.000 1.262 322 I HN 0.297 nan 8.210 nan 0.000 0.456 323 G N 2.619 111.421 108.800 0.003 0.000 2.582 323 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.222 323 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.222 323 G C 0.086 174.987 174.900 0.003 0.000 1.311 323 G CA -0.033 45.068 45.100 0.002 0.000 0.915 323 G HN 0.876 nan 8.290 nan 0.000 0.528 324 M N -1.108 118.493 119.600 0.001 0.000 2.618 324 M HA 0.441 4.921 4.480 -0.000 0.000 0.240 324 M C 1.294 177.595 176.300 0.002 0.000 1.123 324 M CA 1.920 57.221 55.300 0.001 0.000 1.060 324 M CB 0.234 32.834 32.600 -0.000 0.000 1.535 324 M HN 0.267 nan 8.290 nan 0.000 0.507 325 S N 0.454 116.155 115.700 0.002 0.000 2.593 325 S HA 0.154 4.624 4.470 -0.000 0.000 0.236 325 S C 0.490 175.092 174.600 0.004 0.000 0.991 325 S CA -0.357 57.844 58.200 0.003 0.000 0.963 325 S CB 0.222 63.423 63.200 0.002 0.000 0.865 325 S HN 0.630 nan 8.310 nan 0.000 0.488 326 S N 1.949 117.651 115.700 0.005 0.000 2.626 326 S HA -0.035 4.435 4.470 -0.000 0.000 0.303 326 S C 0.897 175.501 174.600 0.007 0.000 1.256 326 S CA 0.096 58.300 58.200 0.006 0.000 1.069 326 S CB 0.329 63.533 63.200 0.008 0.000 0.807 326 S HN 0.490 nan 8.310 nan 0.000 0.500 327 Q N 3.065 122.869 119.800 0.006 0.000 2.247 327 Q HA 0.194 4.534 4.340 -0.000 0.000 0.205 327 Q C -0.420 175.586 176.000 0.008 0.000 0.896 327 Q CA -0.154 55.653 55.803 0.007 0.000 0.950 327 Q CB 0.466 29.207 28.738 0.006 0.000 1.054 327 Q HN 0.487 nan 8.270 nan 0.000 0.482 328 V N 2.036 121.956 119.914 0.010 0.000 2.385 328 V HA 0.015 4.135 4.120 -0.000 0.000 0.269 328 V C 0.907 177.009 176.094 0.014 0.000 1.043 328 V CA 0.264 62.571 62.300 0.012 0.000 0.906 328 V CB 1.144 32.974 31.823 0.011 0.000 0.995 328 V HN 0.331 nan 8.190 nan 0.000 0.467 329 E N 3.523 123.732 120.200 0.015 0.000 2.276 329 E HA 0.136 4.486 4.350 -0.000 0.000 0.193 329 E C 0.421 177.034 176.600 0.021 0.000 0.983 329 E CA 0.312 56.722 56.400 0.016 0.000 0.861 329 E CB 0.969 30.678 29.700 0.015 0.000 0.817 329 E HN 0.745 nan 8.360 nan 0.000 0.485 330 E N 0.004 120.218 120.200 0.023 0.000 2.378 330 E HA 0.305 4.655 4.350 -0.000 0.000 0.283 330 E C -1.955 174.660 176.600 0.026 0.000 0.979 330 E CA -0.386 56.030 56.400 0.027 0.000 0.795 330 E CB 2.489 32.207 29.700 0.030 0.000 1.221 330 E HN -0.182 nan 8.360 nan 0.000 0.428 331 V N 3.433 123.359 119.914 0.021 0.000 2.686 331 V HA 0.591 4.711 4.120 -0.000 0.000 0.306 331 V C -0.770 175.322 176.094 -0.004 0.000 1.065 331 V CA -0.745 61.563 62.300 0.014 0.000 0.894 331 V CB 1.881 33.703 31.823 -0.001 0.000 1.004 331 V HN 0.598 nan 8.190 nan 0.000 0.424 332 R N 3.152 123.661 120.500 0.014 0.000 2.750 332 R HA 0.919 5.259 4.340 -0.000 0.000 0.281 332 R C -1.633 174.628 176.300 -0.066 0.000 0.972 332 R CA -0.878 55.187 56.100 -0.059 0.000 0.912 332 R CB 2.575 32.885 30.300 0.015 0.000 1.187 332 R HN 0.418 nan 8.270 nan 0.000 0.464 333 V N 2.175 121.926 119.914 -0.271 0.000 2.735 333 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 333 V C -1.371 174.513 176.094 -0.351 0.000 1.061 333 V CA -0.838 61.368 62.300 -0.157 0.000 0.913 333 V CB 1.734 33.485 31.823 -0.120 0.000 1.005 333 V HN 0.611 nan 8.190 nan 0.000 0.428 334 Y N 1.325 121.614 120.300 -0.018 0.000 2.524 334 Y HA 0.732 5.282 4.550 -0.000 0.000 0.347 334 Y C -0.105 175.788 175.900 -0.013 0.000 1.005 334 Y CA -0.821 57.270 58.100 -0.014 0.000 1.025 334 Y CB 2.179 40.634 38.460 -0.009 0.000 1.275 334 Y HN 0.641 nan 8.280 nan 0.000 0.460 335 E N 1.432 121.721 120.200 0.148 0.000 2.366 335 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 335 E C -1.365 175.284 176.600 0.082 0.000 0.923 335 E CA -0.525 55.927 56.400 0.086 0.000 0.761 335 E CB 1.640 31.364 29.700 0.039 0.000 1.231 335 E HN 0.741 nan 8.360 nan 0.000 0.443 336 D N 0.049 120.484 120.400 0.058 0.000 3.565 336 D HA -0.202 4.438 4.640 -0.000 0.000 0.257 336 D C -0.290 176.046 176.300 0.060 0.000 1.938 336 D CA 1.781 55.809 54.000 0.046 0.000 1.130 336 D CB -1.007 39.814 40.800 0.034 0.000 0.859 336 D HN 0.627 nan 8.370 nan 0.000 1.039 337 T N -2.691 111.892 114.554 0.047 0.000 2.812 337 T HA 0.695 5.045 4.350 -0.000 0.000 0.294 337 T C -0.747 173.978 174.700 0.043 0.000 1.159 337 T CA -0.748 61.382 62.100 0.050 0.000 1.008 337 T CB 3.070 71.957 68.868 0.030 0.000 1.289 337 T HN 0.779 nan 8.240 nan 0.000 0.514 338 E N -0.472 119.755 120.200 0.044 0.000 2.430 338 E HA 0.404 4.754 4.350 -0.000 0.000 0.279 338 E C -1.384 175.234 176.600 0.030 0.000 1.003 338 E CA -1.180 55.241 56.400 0.035 0.000 0.801 338 E CB 1.365 31.089 29.700 0.039 0.000 1.313 338 E HN 0.707 nan 8.360 nan 0.000 0.459 339 E N 0.970 121.184 120.200 0.024 0.000 2.413 339 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 339 E C -0.006 176.609 176.600 0.024 0.000 1.015 339 E CA -0.574 55.838 56.400 0.020 0.000 0.916 339 E CB 0.651 30.360 29.700 0.016 0.000 0.947 339 E HN 0.346 nan 8.360 nan 0.000 0.440 340 L N 5.674 126.910 121.223 0.021 0.000 2.780 340 L HA 0.005 4.345 4.340 -0.000 0.000 0.275 340 L C -1.961 174.924 176.870 0.025 0.000 1.153 340 L CA -0.696 54.158 54.840 0.024 0.000 0.993 340 L CB -0.498 41.572 42.059 0.018 0.000 1.319 340 L HN 0.359 nan 8.230 nan 0.000 0.479 341 P HA 0.167 nan 4.420 nan 0.000 0.275 341 P C 0.617 177.931 177.300 0.025 0.000 1.227 341 P CA -0.073 63.044 63.100 0.028 0.000 0.781 341 P CB 1.145 32.866 31.700 0.035 0.000 0.906 342 G N 2.083 110.895 108.800 0.020 0.000 2.402 342 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 342 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 342 G C 0.349 175.260 174.900 0.018 0.000 1.162 342 G CA 0.405 45.516 45.100 0.017 0.000 0.777 342 G HN 0.569 nan 8.290 nan 0.000 0.539 343 D N 0.193 120.604 120.400 0.019 0.000 2.396 343 D HA 0.352 4.992 4.640 -0.000 0.000 0.225 343 D C -1.672 174.643 176.300 0.025 0.000 1.121 343 D CA -2.365 51.646 54.000 0.019 0.000 0.853 343 D CB 1.751 42.561 40.800 0.017 0.000 1.043 343 D HN -0.017 nan 8.370 nan 0.000 0.500 344 P HA 0.030 nan 4.420 nan 0.000 0.229 344 P C 0.200 177.522 177.300 0.036 0.000 1.160 344 P CA 0.570 63.691 63.100 0.036 0.000 0.777 344 P CB 0.401 32.121 31.700 0.034 0.000 0.814 345 D N -0.578 119.839 120.400 0.028 0.000 2.328 345 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 345 D C 1.055 177.370 176.300 0.024 0.000 1.072 345 D CA 0.090 54.106 54.000 0.026 0.000 0.850 345 D CB -0.199 40.614 40.800 0.021 0.000 0.922 345 D HN 0.307 nan 8.370 nan 0.000 0.516 346 M N -0.071 119.544 119.600 0.024 0.000 2.243 346 M HA 0.070 4.550 4.480 -0.000 0.000 0.309 346 M C -0.501 175.812 176.300 0.023 0.000 1.050 346 M CA 0.786 56.099 55.300 0.021 0.000 1.139 346 M CB 0.636 33.248 32.600 0.021 0.000 1.457 346 M HN -0.255 nan 8.290 nan 0.000 0.440 347 I N 2.123 122.710 120.570 0.027 0.000 2.447 347 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 347 I C -0.437 175.714 176.117 0.057 0.000 1.023 347 I CA -0.632 60.694 61.300 0.044 0.000 1.083 347 I CB 1.742 39.775 38.000 0.055 0.000 1.245 347 I HN 0.765 nan 8.210 nan 0.000 0.434 348 R N 5.329 125.855 120.500 0.043 0.000 2.460 348 R HA 0.628 4.968 4.340 -0.000 0.000 0.303 348 R C -1.499 174.856 176.300 0.092 0.000 0.968 348 R CA -0.745 55.377 56.100 0.037 0.000 0.889 348 R CB 2.409 32.687 30.300 -0.036 0.000 1.123 348 R HN 0.489 nan 8.270 nan 0.000 0.455 349 Y N 1.192 121.473 120.300 -0.032 0.000 2.728 349 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 349 Y C -1.032 174.857 175.900 -0.019 0.000 1.234 349 Y CA -0.873 57.209 58.100 -0.030 0.000 1.070 349 Y CB 1.960 40.406 38.460 -0.023 0.000 1.300 349 Y HN 0.378 nan 8.280 nan 0.000 0.467 350 I N 2.519 123.149 120.570 0.101 0.000 2.534 350 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 350 I C -0.624 175.617 176.117 0.207 0.000 1.094 350 I CA -0.801 60.558 61.300 0.098 0.000 1.055 350 I CB 1.705 39.673 38.000 -0.054 0.000 1.225 350 I HN 0.692 nan 8.210 nan 0.000 0.435 351 D N 5.267 125.764 120.400 0.162 0.000 2.003 351 D HA -0.187 4.453 4.640 -0.000 0.000 0.251 351 D C 0.661 176.871 176.300 -0.151 0.000 1.063 351 D CA 1.578 55.621 54.000 0.071 0.000 0.968 351 D CB 0.163 41.065 40.800 0.170 0.000 1.349 351 D HN 0.569 nan 8.370 nan 0.000 0.514 352 E N -2.131 117.740 120.200 -0.548 0.000 2.789 352 E HA 0.269 4.619 4.350 -0.000 0.000 0.217 352 E C -0.440 175.390 176.600 -1.284 0.000 0.970 352 E CA -0.298 55.489 56.400 -1.020 0.000 1.201 352 E CB 0.744 29.605 29.700 -1.397 0.000 1.069 352 E HN 0.372 nan 8.360 nan 0.000 0.499 353 F N -3.015 116.945 119.950 0.016 0.000 1.705 353 F HA 0.294 4.821 4.527 0.000 0.000 0.276 353 F C 1.079 176.882 175.800 0.005 0.000 1.197 353 F CA -0.383 57.620 58.000 0.006 0.000 1.299 353 F CB -0.500 38.503 39.000 0.005 0.000 1.873 353 F HN -0.062 nan 8.300 nan 0.000 0.260 354 G N 0.874 109.892 108.800 0.365 0.000 2.511 354 G HA2 0.534 4.494 3.960 -0.000 0.000 0.316 354 G HA3 0.534 4.494 3.960 -0.000 0.000 0.316 354 G C -1.289 173.684 174.900 0.123 0.000 1.210 354 G CA -0.476 44.729 45.100 0.176 0.000 0.969 354 G HN 0.251 nan 8.290 nan 0.000 0.492 355 Q N -0.207 119.638 119.800 0.075 0.000 2.331 355 Q HA 0.409 4.749 4.340 -0.000 0.000 0.257 355 Q C -0.330 175.709 176.000 0.064 0.000 0.957 355 Q CA -0.259 55.577 55.803 0.056 0.000 0.923 355 Q CB 0.722 29.474 28.738 0.023 0.000 1.212 355 Q HN 0.488 nan 8.270 nan 0.000 0.443 356 T N 2.195 116.802 114.554 0.089 0.000 2.909 356 T HA 0.480 4.830 4.350 -0.000 0.000 0.286 356 T C -0.484 174.257 174.700 0.068 0.000 1.002 356 T CA -0.620 61.528 62.100 0.080 0.000 1.074 356 T CB 1.376 70.303 68.868 0.100 0.000 0.984 356 T HN 0.470 nan 8.240 nan 0.000 0.495 357 T N 2.690 117.271 114.554 0.045 0.000 2.985 357 T HA 0.612 4.962 4.350 -0.000 0.000 0.315 357 T C -0.211 174.505 174.700 0.027 0.000 1.001 357 T CA -0.914 61.207 62.100 0.035 0.000 1.016 357 T CB 0.931 69.814 68.868 0.024 0.000 0.993 357 T HN 0.850 nan 8.240 nan 0.000 0.454 358 T N -0.012 114.558 114.554 0.026 0.000 2.883 358 T HA 0.710 5.060 4.350 -0.000 0.000 0.301 358 T C -0.107 174.600 174.700 0.012 0.000 1.158 358 T CA -1.434 60.675 62.100 0.015 0.000 1.007 358 T CB 1.694 70.567 68.868 0.007 0.000 1.186 358 T HN 0.696 nan 8.240 nan 0.000 0.499 359 R N 1.340 121.845 120.500 0.008 0.000 2.637 359 R HA 0.506 4.846 4.340 -0.000 0.000 0.269 359 R C 1.376 177.677 176.300 0.002 0.000 1.089 359 R CA -0.570 55.534 56.100 0.007 0.000 1.177 359 R CB 0.246 30.549 30.300 0.006 0.000 1.091 359 R HN 0.836 nan 8.270 nan 0.000 0.540 360 M N -1.167 118.434 119.600 0.003 0.000 2.134 360 M HA 0.097 4.577 4.480 -0.000 0.000 0.262 360 M C 0.790 177.087 176.300 -0.005 0.000 1.076 360 M CA 1.133 56.432 55.300 -0.002 0.000 1.143 360 M CB -0.030 32.571 32.600 0.002 0.000 1.346 360 M HN 0.755 nan 8.290 nan 0.000 0.421 361 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 361 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 361 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 361 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481