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 1z7w_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRIAKDVTEL IGNTPLVYLN NVAEGCVGRV AAKLEMMEPC SSVKDRIGFS DATA SEQUENCE MISDAEKKGL IKPGESVLIE PTSGNTGVGL AFTAAAKGYK LIITMPASMS DATA SEQUENCE TERRIILLAF GVELVLTDPA KGMKGAIAKA EEILAKTPNG YMLQQFENPA DATA SEQUENCE NPKIHYETTG PEIWKGTGGK IDGFVSGIGT GGTITGAGKY LKEQNANVKL DATA SEQUENCE YGVEPVESAI LSGGKPGPHK IQGIGAGFIP SVLNVDLIDE VVQVSSDESI DATA SEQUENCE DMARQLALKE GLLVGISSGA AAAAAIKLAQ RPENAGKLFV AIFPSFGERY DATA SEQUENCE LSTVLFDATR KEAEAMTFEA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.594 174.600 -0.010 0.000 1.055 3 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 3 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 4 R N 0.344 120.838 120.500 -0.011 0.000 2.795 4 R HA 0.717 5.057 4.340 -0.000 0.000 0.268 4 R C -1.981 174.312 176.300 -0.010 0.000 1.041 4 R CA -0.723 55.371 56.100 -0.010 0.000 0.927 4 R CB 0.266 30.561 30.300 -0.010 0.000 1.235 4 R HN 0.427 nan 8.270 nan 0.000 0.463 5 I N 1.930 122.495 120.570 -0.008 0.000 2.336 5 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 5 I C 0.426 176.537 176.117 -0.008 0.000 0.991 5 I CA -0.324 60.971 61.300 -0.008 0.000 1.227 5 I CB 1.544 39.541 38.000 -0.005 0.000 1.366 5 I HN 0.765 nan 8.210 nan 0.000 0.466 6 A N 6.217 129.031 122.820 -0.011 0.000 2.462 6 A HA 0.134 4.454 4.320 -0.000 0.000 0.243 6 A C 1.536 179.117 177.584 -0.006 0.000 1.076 6 A CA -0.160 51.869 52.037 -0.013 0.000 0.773 6 A CB 0.160 19.150 19.000 -0.017 0.000 1.010 6 A HN 0.898 nan 8.150 nan 0.000 0.493 7 K N 0.567 120.964 120.400 -0.006 0.000 2.057 7 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 7 K C -0.049 176.557 176.600 0.009 0.000 1.049 7 K CA 1.997 58.286 56.287 0.002 0.000 0.931 7 K CB -0.081 32.422 32.500 0.004 0.000 0.714 7 K HN 0.980 nan 8.250 nan 0.000 0.440 8 D N -3.344 117.061 120.400 0.008 0.000 2.692 8 D HA -0.053 4.587 4.640 -0.000 0.000 0.303 8 D C 0.363 176.678 176.300 0.025 0.000 1.278 8 D CA -0.570 53.444 54.000 0.024 0.000 0.852 8 D CB 1.030 41.849 40.800 0.032 0.000 1.375 8 D HN -0.218 nan 8.370 nan 0.000 0.453 9 V N 0.208 120.161 119.914 0.064 0.000 2.594 9 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 9 V C 2.084 178.230 176.094 0.088 0.000 1.069 9 V CA 3.194 65.556 62.300 0.104 0.000 1.082 9 V CB -1.019 30.934 31.823 0.216 0.000 0.680 9 V HN 0.873 nan 8.190 nan 0.000 0.469 10 T N -2.604 111.953 114.554 0.005 0.000 2.929 10 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 10 T C 1.470 175.963 174.700 -0.344 0.000 1.085 10 T CA 1.641 63.621 62.100 -0.200 0.000 1.125 10 T CB -0.493 68.236 68.868 -0.232 0.000 0.874 10 T HN 0.700 nan 8.240 nan 0.000 0.494 11 E N 0.163 120.254 120.200 -0.182 0.000 2.502 11 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 11 E C 0.851 177.381 176.600 -0.117 0.000 1.062 11 E CA -0.039 56.261 56.400 -0.165 0.000 0.867 11 E CB 0.062 29.709 29.700 -0.089 0.000 0.888 11 E HN 0.350 nan 8.360 nan 0.000 0.510 12 L N 0.629 121.802 121.223 -0.083 0.000 2.607 12 L HA 0.201 4.541 4.340 -0.000 0.000 0.228 12 L C 0.578 177.415 176.870 -0.056 0.000 1.123 12 L CA 0.229 55.036 54.840 -0.054 0.000 0.890 12 L CB -0.084 41.958 42.059 -0.028 0.000 1.103 12 L HN 0.036 nan 8.230 nan 0.000 0.468 13 I N -0.314 120.205 120.570 -0.085 0.000 2.529 13 I HA 0.416 4.586 4.170 -0.000 0.000 0.284 13 I C 1.237 177.315 176.117 -0.065 0.000 1.082 13 I CA 0.369 61.633 61.300 -0.061 0.000 1.406 13 I CB 0.289 38.223 38.000 -0.110 0.000 1.405 13 I HN 0.346 nan 8.210 nan 0.000 0.548 14 G N 4.996 113.782 108.800 -0.023 0.000 2.660 14 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 14 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 14 G C 0.056 174.943 174.900 -0.020 0.000 1.345 14 G CA -0.301 44.790 45.100 -0.016 0.000 0.877 14 G HN 0.782 nan 8.290 nan 0.000 0.549 15 N N -0.183 118.504 118.700 -0.021 0.000 2.716 15 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 15 N C 0.817 176.315 175.510 -0.019 0.000 1.033 15 N CA 2.156 55.191 53.050 -0.025 0.000 0.727 15 N CB -1.690 36.777 38.487 -0.033 0.000 0.950 15 N HN 1.765 nan 8.380 nan 0.000 0.541 16 T N -1.513 113.038 114.554 -0.005 0.000 2.899 16 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 16 T C -1.727 172.964 174.700 -0.014 0.000 1.033 16 T CA -1.208 60.890 62.100 -0.003 0.000 1.084 16 T CB 2.224 71.106 68.868 0.023 0.000 0.979 16 T HN 0.014 nan 8.240 nan 0.000 0.532 17 P HA 0.425 nan 4.420 nan 0.000 0.276 17 P C -1.166 176.096 177.300 -0.063 0.000 1.261 17 P CA -0.745 62.329 63.100 -0.043 0.000 0.800 17 P CB 0.659 32.334 31.700 -0.041 0.000 1.066 18 L N 0.687 121.851 121.223 -0.099 0.000 2.346 18 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 18 L C -0.357 176.401 176.870 -0.187 0.000 1.007 18 L CA -0.687 54.062 54.840 -0.152 0.000 0.818 18 L CB 1.721 43.675 42.059 -0.174 0.000 1.284 18 L HN 0.170 nan 8.230 nan 0.000 0.424 19 V N 3.847 123.631 119.914 -0.215 0.000 2.851 19 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 19 V C -1.207 174.795 176.094 -0.153 0.000 1.129 19 V CA -0.554 61.643 62.300 -0.171 0.000 0.932 19 V CB 1.898 33.674 31.823 -0.079 0.000 1.024 19 V HN 0.535 nan 8.190 nan 0.000 0.426 20 Y N 5.428 125.707 120.300 -0.034 0.000 2.411 20 Y HA 0.420 4.969 4.550 -0.000 0.000 0.333 20 Y C 0.601 176.494 175.900 -0.011 0.000 1.186 20 Y CA -0.152 57.936 58.100 -0.021 0.000 1.381 20 Y CB 0.755 39.212 38.460 -0.006 0.000 1.273 20 Y HN 0.467 nan 8.280 nan 0.000 0.546 21 L N 4.442 125.788 121.223 0.204 0.000 2.292 21 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 21 L C 0.513 177.445 176.870 0.103 0.000 1.065 21 L CA -0.308 54.609 54.840 0.129 0.000 0.806 21 L CB 0.767 42.898 42.059 0.121 0.000 1.175 21 L HN 0.757 nan 8.230 nan 0.000 0.431 22 N N 1.627 120.373 118.700 0.078 0.000 2.648 22 N HA 0.040 4.780 4.740 -0.000 0.000 0.234 22 N C 0.984 176.510 175.510 0.028 0.000 1.034 22 N CA 0.419 53.495 53.050 0.042 0.000 1.205 22 N CB -0.108 38.404 38.487 0.041 0.000 1.573 22 N HN 0.532 nan 8.380 nan 0.000 0.615 23 N N 1.227 119.944 118.700 0.029 0.000 2.309 23 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 23 N C 1.755 177.276 175.510 0.018 0.000 1.018 23 N CA 0.890 53.952 53.050 0.019 0.000 0.876 23 N CB 0.280 38.778 38.487 0.019 0.000 0.972 23 N HN 0.087 nan 8.380 nan 0.000 0.434 24 V N -1.703 118.229 119.914 0.030 0.000 2.970 24 V HA 0.172 4.292 4.120 -0.000 0.000 0.260 24 V C 1.479 177.583 176.094 0.017 0.000 1.100 24 V CA 1.163 63.477 62.300 0.024 0.000 1.122 24 V CB -0.528 31.320 31.823 0.041 0.000 0.721 24 V HN 0.133 nan 8.190 nan 0.000 0.483 25 A N 0.354 123.187 122.820 0.021 0.000 2.640 25 A HA 0.285 4.605 4.320 -0.000 0.000 0.282 25 A C 0.799 178.381 177.584 -0.004 0.000 1.357 25 A CA -0.250 51.793 52.037 0.010 0.000 0.946 25 A CB -0.739 18.275 19.000 0.024 0.000 1.065 25 A HN 0.678 nan 8.150 nan 0.000 0.541 26 E N -0.101 120.096 120.200 -0.006 0.000 2.415 26 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 26 E C 1.258 177.848 176.600 -0.016 0.000 0.995 26 E CA 0.844 57.238 56.400 -0.010 0.000 0.915 26 E CB 0.123 29.817 29.700 -0.009 0.000 0.951 26 E HN 0.720 nan 8.360 nan 0.000 0.449 27 G N 3.267 112.057 108.800 -0.016 0.000 2.213 27 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 27 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 27 G C 0.185 175.073 174.900 -0.019 0.000 0.991 27 G CA -0.007 45.082 45.100 -0.018 0.000 0.629 27 G HN 0.659 nan 8.290 nan 0.000 0.517 28 C N 1.460 120.749 119.300 -0.019 0.000 2.593 28 C HA 0.492 4.952 4.460 -0.000 0.000 0.409 28 C C 2.238 177.228 174.990 -0.000 0.000 1.304 28 C CA 0.143 59.151 59.018 -0.016 0.000 2.007 28 C CB 0.769 28.502 27.740 -0.013 0.000 2.614 28 C HN 0.857 nan 8.230 nan 0.000 0.585 29 V N 1.587 121.510 119.914 0.014 0.000 3.565 29 V HA 0.315 4.435 4.120 -0.000 0.000 0.260 29 V C 1.126 177.251 176.094 0.053 0.000 1.231 29 V CA 0.819 63.133 62.300 0.023 0.000 1.100 29 V CB -1.109 30.728 31.823 0.024 0.000 0.807 29 V HN 0.889 nan 8.190 nan 0.000 0.454 30 G N 0.273 109.128 108.800 0.092 0.000 2.535 30 G HA2 0.595 4.555 3.960 -0.000 0.000 0.303 30 G HA3 0.595 4.555 3.960 -0.000 0.000 0.303 30 G C -0.700 174.292 174.900 0.153 0.000 1.237 30 G CA -0.919 44.297 45.100 0.192 0.000 0.986 30 G HN 0.415 nan 8.290 nan 0.000 0.494 31 R N -1.187 119.448 120.500 0.225 0.000 2.599 31 R HA 0.571 4.911 4.340 -0.000 0.000 0.295 31 R C -1.509 174.973 176.300 0.303 0.000 0.963 31 R CA -0.463 55.737 56.100 0.167 0.000 0.883 31 R CB 2.071 32.428 30.300 0.095 0.000 1.171 31 R HN 0.305 nan 8.270 nan 0.000 0.450 32 V N 3.215 123.286 119.914 0.261 0.000 2.444 32 V HA 0.675 4.795 4.120 -0.000 0.000 0.294 32 V C -0.530 175.723 176.094 0.264 0.000 1.022 32 V CA -0.795 61.661 62.300 0.261 0.000 0.850 32 V CB 1.539 33.452 31.823 0.151 0.000 0.992 32 V HN 0.921 nan 8.190 nan 0.000 0.426 33 A N 3.837 126.752 122.820 0.158 0.000 2.330 33 A HA 0.943 5.263 4.320 -0.000 0.000 0.327 33 A C 0.013 177.519 177.584 -0.130 0.000 1.155 33 A CA -0.380 51.632 52.037 -0.042 0.000 0.803 33 A CB 1.434 20.304 19.000 -0.216 0.000 1.208 33 A HN 1.288 nan 8.150 nan 0.000 0.477 34 A N 1.887 124.525 122.820 -0.304 0.000 2.292 34 A HA 0.651 4.971 4.320 -0.000 0.000 0.319 34 A C -0.051 177.306 177.584 -0.379 0.000 1.206 34 A CA -0.637 51.036 52.037 -0.607 0.000 0.835 34 A CB 0.505 18.644 19.000 -1.435 0.000 1.164 34 A HN 0.716 nan 8.150 nan 0.000 0.505 35 K N 2.988 123.251 120.400 -0.227 0.000 2.263 35 K HA 0.413 4.733 4.320 -0.000 0.000 0.282 35 K C -0.959 175.633 176.600 -0.013 0.000 1.089 35 K CA 0.014 56.269 56.287 -0.052 0.000 0.907 35 K CB -0.082 32.471 32.500 0.088 0.000 1.148 35 K HN 0.581 nan 8.250 nan 0.000 0.470 36 L N 5.336 126.555 121.223 -0.006 0.000 2.395 36 L HA 0.158 4.498 4.340 -0.000 0.000 0.268 36 L C 0.721 177.660 176.870 0.116 0.000 1.223 36 L CA -0.296 54.595 54.840 0.085 0.000 1.093 36 L CB 0.308 42.405 42.059 0.063 0.000 1.349 36 L HN 0.635 nan 8.230 nan 0.000 0.427 37 E N 2.347 122.644 120.200 0.163 0.000 2.478 37 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 37 E C 1.917 178.603 176.600 0.143 0.000 1.046 37 E CA 0.643 57.131 56.400 0.147 0.000 0.870 37 E CB 0.094 29.899 29.700 0.175 0.000 0.818 37 E HN 0.778 nan 8.360 nan 0.000 0.527 38 M N -2.018 117.693 119.600 0.186 0.000 2.460 38 M HA 0.030 4.510 4.480 -0.000 0.000 0.263 38 M C 1.641 177.967 176.300 0.045 0.000 1.071 38 M CA 1.313 56.735 55.300 0.203 0.000 1.096 38 M CB -0.179 32.636 32.600 0.359 0.000 1.408 38 M HN -0.098 nan 8.290 nan 0.000 0.463 39 M N 0.548 120.161 119.600 0.021 0.000 2.563 39 M HA 0.232 4.712 4.480 -0.000 0.000 0.231 39 M C -0.054 176.212 176.300 -0.056 0.000 1.136 39 M CA 0.251 55.520 55.300 -0.052 0.000 1.026 39 M CB -0.490 32.090 32.600 -0.032 0.000 1.597 39 M HN 0.224 nan 8.290 nan 0.000 0.495 40 E N 1.948 122.132 120.200 -0.027 0.000 2.408 40 E HA 0.025 4.375 4.350 -0.000 0.000 0.259 40 E C -1.429 175.099 176.600 -0.120 0.000 1.110 40 E CA -1.156 55.218 56.400 -0.042 0.000 0.929 40 E CB 0.339 30.042 29.700 0.004 0.000 0.971 40 E HN 0.051 nan 8.360 nan 0.000 0.438 41 P HA -0.157 nan 4.420 nan 0.000 0.217 41 P C 0.630 177.711 177.300 -0.365 0.000 1.148 41 P CA 1.325 64.261 63.100 -0.273 0.000 0.834 41 P CB 0.256 31.764 31.700 -0.320 0.000 0.783 42 C N -0.795 118.246 119.300 -0.432 0.000 2.760 42 C HA 0.336 4.795 4.460 -0.000 0.000 0.293 42 C C 1.131 176.058 174.990 -0.105 0.000 1.383 42 C CA 0.277 59.107 59.018 -0.313 0.000 1.771 42 C CB -1.674 25.781 27.740 -0.475 0.000 2.353 42 C HN 0.264 nan 8.230 nan 0.000 0.578 43 S N 0.480 116.133 115.700 -0.078 0.000 3.228 43 S HA -0.155 4.315 4.470 -0.000 0.000 0.282 43 S C 0.185 174.850 174.600 0.108 0.000 1.286 43 S CA 1.157 59.370 58.200 0.022 0.000 1.066 43 S CB -1.813 61.434 63.200 0.078 0.000 1.277 43 S HN 1.052 nan 8.310 nan 0.000 0.661 44 S N -1.289 114.465 115.700 0.090 0.000 2.570 44 S HA 0.689 5.159 4.470 -0.000 0.000 0.270 44 S C 0.521 175.205 174.600 0.140 0.000 1.149 44 S CA -0.128 58.157 58.200 0.141 0.000 0.837 44 S CB 1.569 64.861 63.200 0.153 0.000 1.124 44 S HN 0.759 nan 8.310 nan 0.000 0.465 45 V N 1.959 121.971 119.914 0.164 0.000 2.688 45 V HA -0.090 4.030 4.120 -0.000 0.000 0.256 45 V C 1.832 178.040 176.094 0.190 0.000 1.084 45 V CA 1.905 64.318 62.300 0.189 0.000 1.103 45 V CB -0.875 31.070 31.823 0.204 0.000 0.688 45 V HN 0.836 nan 8.190 nan 0.000 0.480 46 K N 0.217 120.715 120.400 0.162 0.000 2.362 46 K HA -0.095 4.225 4.320 -0.000 0.000 0.200 46 K C 1.601 178.300 176.600 0.166 0.000 1.046 46 K CA 1.172 57.546 56.287 0.146 0.000 0.952 46 K CB -0.685 31.888 32.500 0.121 0.000 0.753 46 K HN 0.543 nan 8.250 nan 0.000 0.466 47 D N 0.568 121.090 120.400 0.204 0.000 2.218 47 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 47 D C 1.876 178.317 176.300 0.235 0.000 0.976 47 D CA 0.758 54.954 54.000 0.325 0.000 0.853 47 D CB 0.046 41.024 40.800 0.296 0.000 0.939 47 D HN 0.217 nan 8.370 nan 0.000 0.481 48 R N 0.302 120.893 120.500 0.151 0.000 2.073 48 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 48 R C 2.512 178.852 176.300 0.067 0.000 1.120 48 R CA 0.983 57.135 56.100 0.086 0.000 0.967 48 R CB -0.310 29.980 30.300 -0.017 0.000 0.862 48 R HN 0.339 nan 8.270 nan 0.000 0.436 49 I N -2.773 117.820 120.570 0.038 0.000 3.059 49 I HA 0.181 4.351 4.170 -0.000 0.000 0.270 49 I C 1.942 178.061 176.117 0.003 0.000 1.238 49 I CA 1.018 62.321 61.300 0.005 0.000 1.478 49 I CB -0.300 37.709 38.000 0.015 0.000 1.097 49 I HN -0.010 nan 8.210 nan 0.000 0.455 50 G N 1.499 110.319 108.800 0.033 0.000 2.418 50 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 50 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 50 G C 1.475 176.336 174.900 -0.064 0.000 1.158 50 G CA 0.941 46.027 45.100 -0.023 0.000 0.771 50 G HN 0.497 nan 8.290 nan 0.000 0.545 51 F N 2.644 122.504 119.950 -0.151 0.000 2.128 51 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 51 F C 3.007 178.741 175.800 -0.110 0.000 1.100 51 F CA 1.836 59.741 58.000 -0.158 0.000 1.260 51 F CB -0.432 38.492 39.000 -0.126 0.000 1.009 51 F HN 0.241 nan 8.300 nan 0.000 0.476 52 S N 0.634 116.225 115.700 -0.182 0.000 2.382 52 S HA -0.253 4.217 4.470 -0.000 0.000 0.228 52 S C 2.053 176.498 174.600 -0.259 0.000 1.027 52 S CA 1.554 59.596 58.200 -0.264 0.000 0.991 52 S CB -0.829 62.329 63.200 -0.070 0.000 0.823 52 S HN 0.540 nan 8.310 nan 0.000 0.469 53 M N 0.511 120.004 119.600 -0.178 0.000 2.254 53 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 53 M C 2.136 178.330 176.300 -0.177 0.000 1.066 53 M CA 1.249 56.475 55.300 -0.123 0.000 1.123 53 M CB -0.510 32.053 32.600 -0.062 0.000 1.388 53 M HN 0.345 nan 8.290 nan 0.000 0.425 54 I N -0.922 119.478 120.570 -0.283 0.000 2.235 54 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 54 I C 2.736 178.614 176.117 -0.397 0.000 1.085 54 I CA 0.972 62.049 61.300 -0.372 0.000 1.378 54 I CB -0.401 37.360 38.000 -0.398 0.000 1.076 54 I HN 0.254 nan 8.210 nan 0.000 0.415 55 S N 0.686 116.064 115.700 -0.537 0.000 2.359 55 S HA -0.303 4.167 4.470 -0.000 0.000 0.224 55 S C 1.784 176.200 174.600 -0.306 0.000 1.035 55 S CA 2.364 60.249 58.200 -0.524 0.000 1.018 55 S CB -0.359 62.248 63.200 -0.988 0.000 0.876 55 S HN 0.458 nan 8.310 nan 0.000 0.448 56 D N 0.422 120.664 120.400 -0.264 0.000 2.117 56 D HA 0.009 4.649 4.640 -0.000 0.000 0.197 56 D C 2.036 178.255 176.300 -0.135 0.000 0.987 56 D CA 1.355 55.263 54.000 -0.154 0.000 0.829 56 D CB -0.428 40.308 40.800 -0.107 0.000 0.961 56 D HN 0.450 nan 8.370 nan 0.000 0.460 57 A N 0.351 123.065 122.820 -0.177 0.000 1.902 57 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 57 A C 2.099 179.546 177.584 -0.228 0.000 1.181 57 A CA 1.550 53.445 52.037 -0.236 0.000 0.623 57 A CB -0.589 18.132 19.000 -0.464 0.000 0.818 57 A HN 0.299 nan 8.150 nan 0.000 0.443 58 E N -0.042 120.035 120.200 -0.204 0.000 2.031 58 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 58 E C 2.053 178.603 176.600 -0.083 0.000 0.994 58 E CA 1.475 57.807 56.400 -0.113 0.000 0.800 58 E CB -0.218 29.444 29.700 -0.062 0.000 0.752 58 E HN 0.578 nan 8.360 nan 0.000 0.447 59 K N 0.848 121.196 120.400 -0.086 0.000 2.152 59 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 59 K C 1.837 178.407 176.600 -0.049 0.000 1.048 59 K CA 1.048 57.300 56.287 -0.057 0.000 0.933 59 K CB -0.049 32.417 32.500 -0.056 0.000 0.721 59 K HN 0.002 nan 8.250 nan 0.000 0.447 60 K N -0.294 120.069 120.400 -0.061 0.000 2.487 60 K HA 0.022 4.342 4.320 -0.000 0.000 0.192 60 K C 0.816 177.389 176.600 -0.046 0.000 1.027 60 K CA 0.515 56.775 56.287 -0.044 0.000 1.054 60 K CB 0.426 32.903 32.500 -0.038 0.000 0.824 60 K HN 0.357 nan 8.250 nan 0.000 0.510 61 G N 1.616 110.381 108.800 -0.058 0.000 2.153 61 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 61 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 61 G C 0.636 175.496 174.900 -0.065 0.000 0.994 61 G CA 0.195 45.264 45.100 -0.050 0.000 0.698 61 G HN 0.288 nan 8.290 nan 0.000 0.521 62 L N -0.411 120.744 121.223 -0.113 0.000 2.341 62 L HA 0.369 4.709 4.340 -0.000 0.000 0.214 62 L C 1.618 178.346 176.870 -0.237 0.000 1.115 62 L CA 1.078 55.828 54.840 -0.149 0.000 0.820 62 L CB -0.244 41.714 42.059 -0.170 0.000 0.944 62 L HN 0.638 nan 8.230 nan 0.000 0.452 63 I N -3.982 116.446 120.570 -0.237 0.000 3.095 63 I HA 0.533 4.703 4.170 -0.000 0.000 0.310 63 I C -1.262 174.871 176.117 0.026 0.000 1.196 63 I CA -0.974 60.229 61.300 -0.162 0.000 0.985 63 I CB 2.452 40.237 38.000 -0.358 0.000 1.250 63 I HN -0.219 nan 8.210 nan 0.000 0.446 64 K N 2.575 123.060 120.400 0.142 0.000 2.525 64 K HA 0.507 4.827 4.320 -0.000 0.000 0.254 64 K C -2.892 173.669 176.600 -0.064 0.000 0.934 64 K CA -1.659 54.670 56.287 0.069 0.000 0.802 64 K CB 2.580 35.075 32.500 -0.008 0.000 1.295 64 K HN 0.328 nan 8.250 nan 0.000 0.433 65 P HA -0.024 nan 4.420 nan 0.000 0.265 65 P C 0.592 177.679 177.300 -0.355 0.000 1.193 65 P CA 0.906 63.491 63.100 -0.858 0.000 0.765 65 P CB 0.543 31.826 31.700 -0.694 0.000 0.823 66 G N 1.927 110.565 108.800 -0.269 0.000 2.184 66 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 66 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 66 G C 0.747 175.616 174.900 -0.052 0.000 0.975 66 G CA 0.687 45.718 45.100 -0.116 0.000 0.642 66 G HN 0.596 nan 8.290 nan 0.000 0.536 67 E N -0.623 119.559 120.200 -0.031 0.000 2.629 67 E HA 0.274 4.624 4.350 -0.000 0.000 0.197 67 E C 0.995 177.627 176.600 0.053 0.000 0.955 67 E CA 0.446 56.851 56.400 0.009 0.000 1.191 67 E CB 0.209 29.909 29.700 0.001 0.000 1.175 67 E HN 0.347 nan 8.360 nan 0.000 0.501 68 S N 0.854 116.614 115.700 0.101 0.000 2.576 68 S HA 0.245 4.715 4.470 -0.000 0.000 0.276 68 S C -0.299 174.395 174.600 0.157 0.000 1.339 68 S CA -0.427 57.850 58.200 0.128 0.000 1.039 68 S CB 1.761 65.040 63.200 0.131 0.000 0.902 68 S HN 0.168 nan 8.310 nan 0.000 0.516 69 V N 4.052 124.039 119.914 0.121 0.000 2.350 69 V HA 0.285 4.404 4.120 -0.000 0.000 0.285 69 V C -0.112 176.044 176.094 0.105 0.000 1.014 69 V CA -0.551 61.815 62.300 0.109 0.000 0.831 69 V CB 0.766 32.637 31.823 0.080 0.000 1.000 69 V HN 0.692 nan 8.190 nan 0.000 0.433 70 L N 6.233 127.508 121.223 0.087 0.000 2.397 70 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 70 L C -0.392 176.511 176.870 0.054 0.000 1.148 70 L CA 0.175 55.051 54.840 0.061 0.000 0.825 70 L CB 0.690 42.741 42.059 -0.013 0.000 1.117 70 L HN 0.473 nan 8.230 nan 0.000 0.456 71 I N 2.431 123.028 120.570 0.044 0.000 2.656 71 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 71 I C -0.896 175.229 176.117 0.013 0.000 1.144 71 I CA -0.516 60.800 61.300 0.027 0.000 1.038 71 I CB 2.428 40.440 38.000 0.020 0.000 1.244 71 I HN 0.488 nan 8.210 nan 0.000 0.420 72 E N 7.212 127.426 120.200 0.023 0.000 2.388 72 E HA 0.387 4.737 4.350 -0.000 0.000 0.289 72 E C -2.908 173.721 176.600 0.047 0.000 0.944 72 E CA -1.504 54.913 56.400 0.029 0.000 0.792 72 E CB 2.806 32.522 29.700 0.026 0.000 1.239 72 E HN 0.143 nan 8.360 nan 0.000 0.412 73 P HA 0.251 nan 4.420 nan 0.000 0.288 73 P C -0.979 176.382 177.300 0.102 0.000 1.363 73 P CA -0.327 62.817 63.100 0.073 0.000 0.837 73 P CB 1.038 32.779 31.700 0.068 0.000 0.981 74 T N 0.724 115.334 114.554 0.094 0.000 3.295 74 T HA 0.304 4.654 4.350 -0.000 0.000 0.331 74 T C 0.628 175.386 174.700 0.097 0.000 1.142 74 T CA -0.311 61.854 62.100 0.108 0.000 1.078 74 T CB 0.610 69.534 68.868 0.093 0.000 1.150 74 T HN 0.185 nan 8.240 nan 0.000 0.465 75 S N 2.491 118.255 115.700 0.106 0.000 2.540 75 S HA 0.477 4.947 4.470 -0.000 0.000 0.218 75 S C 1.032 175.694 174.600 0.103 0.000 0.977 75 S CA 0.168 58.425 58.200 0.095 0.000 0.918 75 S CB 0.387 63.639 63.200 0.088 0.000 0.806 75 S HN 0.952 nan 8.310 nan 0.000 0.496 76 G N 1.502 110.370 108.800 0.113 0.000 2.990 76 G HA2 0.350 4.310 3.960 -0.000 0.000 0.208 76 G HA3 0.350 4.310 3.960 -0.000 0.000 0.208 76 G C 0.330 175.296 174.900 0.111 0.000 1.334 76 G CA -0.637 44.537 45.100 0.123 0.000 1.024 76 G HN 0.183 nan 8.290 nan 0.000 0.574 77 N N -0.120 118.653 118.700 0.123 0.000 2.364 77 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 77 N C 2.173 177.745 175.510 0.102 0.000 1.022 77 N CA 1.378 54.497 53.050 0.115 0.000 0.883 77 N CB -0.249 38.320 38.487 0.136 0.000 0.965 77 N HN 0.369 nan 8.380 nan 0.000 0.438 78 T N -0.009 114.593 114.554 0.081 0.000 2.833 78 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 78 T C 1.921 176.657 174.700 0.061 0.000 1.054 78 T CA 1.328 63.463 62.100 0.058 0.000 1.135 78 T CB -0.473 68.407 68.868 0.021 0.000 0.869 78 T HN 0.391 nan 8.240 nan 0.000 0.466 79 G N 0.993 109.837 108.800 0.073 0.000 2.418 79 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 79 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 79 G C 1.676 176.624 174.900 0.081 0.000 1.158 79 G CA 0.856 45.999 45.100 0.073 0.000 0.771 79 G HN 0.447 nan 8.290 nan 0.000 0.545 80 V N 1.563 121.542 119.914 0.108 0.000 2.307 80 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 80 V C 3.155 179.335 176.094 0.143 0.000 1.045 80 V CA 1.920 64.298 62.300 0.130 0.000 1.024 80 V CB -1.142 30.771 31.823 0.151 0.000 0.651 80 V HN 0.422 nan 8.190 nan 0.000 0.449 81 G N -0.149 108.754 108.800 0.172 0.000 2.440 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 81 G C 1.617 176.523 174.900 0.011 0.000 1.154 81 G CA 1.021 46.271 45.100 0.251 0.000 0.767 81 G HN 0.457 nan 8.290 nan 0.000 0.552 82 L N 0.492 121.698 121.223 -0.029 0.000 2.056 82 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 82 L C 3.427 180.201 176.870 -0.160 0.000 1.078 82 L CA 0.850 55.626 54.840 -0.107 0.000 0.749 82 L CB -0.409 41.621 42.059 -0.049 0.000 0.901 82 L HN 0.309 nan 8.230 nan 0.000 0.433 83 A N 1.043 123.795 122.820 -0.114 0.000 1.865 83 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 83 A C 2.144 179.494 177.584 -0.390 0.000 1.191 83 A CA 2.153 54.098 52.037 -0.153 0.000 0.623 83 A CB -1.044 17.932 19.000 -0.040 0.000 0.826 83 A HN 0.533 nan 8.150 nan 0.000 0.444 84 F N 0.045 119.490 119.950 -0.842 0.000 2.234 84 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 84 F C 1.993 177.631 175.800 -0.271 0.000 1.087 84 F CA 1.808 59.289 58.000 -0.865 0.000 1.340 84 F CB -1.146 37.304 39.000 -0.917 0.000 1.031 84 F HN 0.069 nan 8.300 nan 0.000 0.500 85 T N 0.715 114.626 114.554 -1.072 0.000 2.904 85 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 85 T C 2.251 176.812 174.700 -0.233 0.000 1.059 85 T CA 1.222 62.898 62.100 -0.706 0.000 1.137 85 T CB -0.510 68.001 68.868 -0.595 0.000 0.879 85 T HN 0.447 nan 8.240 nan 0.000 0.467 86 A N 1.280 124.000 122.820 -0.167 0.000 1.929 86 A HA 0.285 4.605 4.320 -0.000 0.000 0.216 86 A C 2.592 180.212 177.584 0.060 0.000 1.176 86 A CA 1.547 53.597 52.037 0.022 0.000 0.628 86 A CB -0.909 18.105 19.000 0.023 0.000 0.816 86 A HN 0.476 nan 8.150 nan 0.000 0.444 87 A N -0.036 122.799 122.820 0.025 0.000 1.902 87 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 87 A C 2.469 180.098 177.584 0.075 0.000 1.181 87 A CA 2.003 54.096 52.037 0.093 0.000 0.623 87 A CB -0.903 18.215 19.000 0.196 0.000 0.818 87 A HN 0.978 nan 8.150 nan 0.000 0.443 88 A N -0.478 122.372 122.820 0.049 0.000 1.929 88 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 88 A C 2.038 179.643 177.584 0.036 0.000 1.176 88 A CA 1.599 53.667 52.037 0.052 0.000 0.628 88 A CB -0.286 18.743 19.000 0.047 0.000 0.816 88 A HN 0.491 nan 8.150 nan 0.000 0.444 89 K N -1.380 119.049 120.400 0.047 0.000 2.426 89 K HA 0.226 4.546 4.320 -0.000 0.000 0.193 89 K C 0.685 177.224 176.600 -0.101 0.000 1.028 89 K CA 0.441 56.748 56.287 0.034 0.000 1.047 89 K CB 0.065 32.671 32.500 0.177 0.000 0.821 89 K HN 0.641 nan 8.250 nan 0.000 0.513 90 G N 1.543 110.309 108.800 -0.057 0.000 2.291 90 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.271 90 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.271 90 G C -0.848 173.920 174.900 -0.219 0.000 1.099 90 G CA -0.278 44.748 45.100 -0.122 0.000 0.919 90 G HN 0.203 nan 8.290 nan 0.000 0.496 91 Y N -0.418 119.872 120.300 -0.017 0.000 2.352 91 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 91 Y C 0.698 176.597 175.900 -0.001 0.000 0.992 91 Y CA -0.994 57.095 58.100 -0.019 0.000 1.100 91 Y CB 1.521 39.958 38.460 -0.038 0.000 1.192 91 Y HN 0.221 nan 8.280 nan 0.000 0.458 92 K N 3.386 123.890 120.400 0.175 0.000 2.350 92 K HA 0.385 4.705 4.320 -0.000 0.000 0.279 92 K C -1.528 175.143 176.600 0.118 0.000 1.027 92 K CA -0.361 55.995 56.287 0.115 0.000 0.969 92 K CB 0.422 32.974 32.500 0.087 0.000 0.954 92 K HN 0.619 nan 8.250 nan 0.000 0.474 93 L N 6.319 127.597 121.223 0.092 0.000 2.381 93 L HA 0.481 4.821 4.340 -0.000 0.000 0.274 93 L C -1.379 175.530 176.870 0.065 0.000 0.988 93 L CA -0.393 54.490 54.840 0.072 0.000 0.824 93 L CB 1.474 43.570 42.059 0.062 0.000 1.263 93 L HN 0.620 nan 8.230 nan 0.000 0.410 94 I N 5.953 126.557 120.570 0.056 0.000 2.378 94 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 94 I C -0.770 175.376 176.117 0.048 0.000 0.992 94 I CA -0.587 60.744 61.300 0.052 0.000 1.154 94 I CB 1.706 39.734 38.000 0.046 0.000 1.315 94 I HN 0.406 nan 8.210 nan 0.000 0.448 95 I N 4.964 125.566 120.570 0.052 0.000 2.498 95 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 95 I C 0.089 176.236 176.117 0.050 0.000 1.032 95 I CA -0.428 60.904 61.300 0.053 0.000 1.073 95 I CB 2.207 40.245 38.000 0.063 0.000 1.251 95 I HN 0.535 nan 8.210 nan 0.000 0.426 96 T N 4.966 119.549 114.554 0.049 0.000 2.823 96 T HA 0.892 5.242 4.350 -0.000 0.000 0.279 96 T C -0.429 174.302 174.700 0.051 0.000 0.998 96 T CA -0.736 61.392 62.100 0.045 0.000 0.994 96 T CB 1.890 70.781 68.868 0.038 0.000 0.960 96 T HN 0.609 nan 8.240 nan 0.000 0.448 97 M N 0.510 120.139 119.600 0.048 0.000 2.534 97 M HA 0.618 5.098 4.480 -0.000 0.000 0.280 97 M C -3.355 172.970 176.300 0.042 0.000 1.217 97 M CA -2.289 53.042 55.300 0.051 0.000 0.893 97 M CB 1.702 34.337 32.600 0.058 0.000 1.730 97 M HN 0.181 nan 8.290 nan 0.000 0.483 98 P HA 0.133 nan 4.420 nan 0.000 0.265 98 P C 0.255 177.574 177.300 0.032 0.000 1.193 98 P CA 0.214 63.334 63.100 0.033 0.000 0.765 98 P CB 0.769 32.489 31.700 0.033 0.000 0.823 99 A N 3.069 125.905 122.820 0.026 0.000 2.178 99 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 99 A C 1.972 179.571 177.584 0.024 0.000 1.157 99 A CA 1.845 53.897 52.037 0.025 0.000 0.689 99 A CB -1.361 17.651 19.000 0.020 0.000 0.787 99 A HN 0.592 nan 8.150 nan 0.000 0.465 100 S N -1.515 114.200 115.700 0.024 0.000 2.481 100 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 100 S C 0.795 175.412 174.600 0.028 0.000 0.996 100 S CA 0.427 58.641 58.200 0.023 0.000 0.942 100 S CB -0.525 62.688 63.200 0.021 0.000 0.768 100 S HN 0.352 nan 8.310 nan 0.000 0.520 101 M N 3.831 123.451 119.600 0.033 0.000 2.249 101 M HA 0.239 4.719 4.480 -0.000 0.000 0.340 101 M C 0.676 176.997 176.300 0.034 0.000 1.166 101 M CA -0.601 54.722 55.300 0.039 0.000 1.115 101 M CB 0.515 33.143 32.600 0.046 0.000 1.606 101 M HN 0.462 nan 8.290 nan 0.000 0.448 102 S N 2.184 117.905 115.700 0.036 0.000 2.569 102 S HA 0.015 4.485 4.470 -0.000 0.000 0.274 102 S C 1.007 175.622 174.600 0.024 0.000 1.353 102 S CA 0.102 58.320 58.200 0.030 0.000 1.023 102 S CB 0.124 63.343 63.200 0.032 0.000 0.876 102 S HN 0.771 nan 8.310 nan 0.000 0.540 103 T N 1.984 116.548 114.554 0.017 0.000 2.788 103 T HA -0.093 4.256 4.350 -0.000 0.000 0.268 103 T C 1.508 176.214 174.700 0.010 0.000 1.044 103 T CA 1.926 64.034 62.100 0.013 0.000 1.139 103 T CB -0.523 68.350 68.868 0.007 0.000 0.867 103 T HN 0.747 nan 8.240 nan 0.000 0.454 104 E N 1.085 121.288 120.200 0.005 0.000 2.110 104 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 104 E C 2.348 178.952 176.600 0.006 0.000 0.988 104 E CA 0.846 57.243 56.400 -0.004 0.000 0.804 104 E CB -0.193 29.498 29.700 -0.015 0.000 0.745 104 E HN 0.383 nan 8.360 nan 0.000 0.458 105 R N 0.201 120.711 120.500 0.018 0.000 2.148 105 R HA 0.018 4.357 4.340 -0.000 0.000 0.227 105 R C 2.085 178.412 176.300 0.044 0.000 1.103 105 R CA 0.927 57.047 56.100 0.033 0.000 0.983 105 R CB -0.045 30.280 30.300 0.043 0.000 0.874 105 R HN 0.149 nan 8.270 nan 0.000 0.451 106 R N -0.115 120.406 120.500 0.036 0.000 2.112 106 R HA 0.072 4.411 4.340 -0.000 0.000 0.216 106 R C 2.095 178.415 176.300 0.034 0.000 1.080 106 R CA 0.484 56.608 56.100 0.040 0.000 0.996 106 R CB -0.062 30.257 30.300 0.032 0.000 0.902 106 R HN 0.076 nan 8.270 nan 0.000 0.449 107 I N 1.700 122.280 120.570 0.017 0.000 2.142 107 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 107 I C 2.534 178.645 176.117 -0.009 0.000 1.078 107 I CA 1.106 62.405 61.300 -0.001 0.000 1.343 107 I CB -0.925 37.065 38.000 -0.017 0.000 1.046 107 I HN 0.164 nan 8.210 nan 0.000 0.405 108 I N 1.151 121.724 120.570 0.005 0.000 2.163 108 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 108 I C 2.462 178.642 176.117 0.105 0.000 1.085 108 I CA 1.763 63.070 61.300 0.012 0.000 1.347 108 I CB -0.418 37.622 38.000 0.067 0.000 1.044 108 I HN 0.160 nan 8.210 nan 0.000 0.408 109 L N 0.058 121.372 121.223 0.152 0.000 2.046 109 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 109 L C 2.673 179.642 176.870 0.165 0.000 1.077 109 L CA 1.092 56.059 54.840 0.212 0.000 0.747 109 L CB -0.656 41.490 42.059 0.144 0.000 0.896 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 L N -0.215 121.057 121.223 0.082 0.000 2.046 110 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 110 L C 2.909 179.793 176.870 0.023 0.000 1.077 110 L CA 1.109 55.980 54.840 0.053 0.000 0.747 110 L CB -0.755 41.320 42.059 0.026 0.000 0.896 110 L HN 0.251 nan 8.230 nan 0.000 0.432 111 A N -0.245 122.543 122.820 -0.053 0.000 1.978 111 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 111 A C 1.928 179.403 177.584 -0.182 0.000 1.170 111 A CA 1.520 53.453 52.037 -0.173 0.000 0.636 111 A CB -0.785 18.017 19.000 -0.330 0.000 0.810 111 A HN 0.416 nan 8.150 nan 0.000 0.448 112 F N -0.871 119.111 119.950 0.054 0.000 2.797 112 F HA 0.311 4.838 4.527 -0.000 0.000 0.302 112 F C 1.772 177.609 175.800 0.060 0.000 1.130 112 F CA 0.616 58.658 58.000 0.070 0.000 1.387 112 F CB 0.265 39.325 39.000 0.099 0.000 1.107 112 F HN 0.387 nan 8.300 nan 0.000 0.577 113 G N 0.775 109.684 108.800 0.182 0.000 2.137 113 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 113 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 113 G C 0.028 175.002 174.900 0.123 0.000 1.002 113 G CA -0.070 45.107 45.100 0.127 0.000 0.702 113 G HN 0.099 nan 8.290 nan 0.000 0.515 114 V N 0.575 120.574 119.914 0.141 0.000 2.637 114 V HA 0.292 4.411 4.120 -0.000 0.000 0.296 114 V C 1.014 177.157 176.094 0.083 0.000 1.046 114 V CA 0.385 62.754 62.300 0.114 0.000 1.066 114 V CB 1.710 33.609 31.823 0.126 0.000 0.968 114 V HN 0.474 nan 8.190 nan 0.000 0.483 115 E N 5.017 125.259 120.200 0.070 0.000 1.941 115 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 115 E C -0.568 176.064 176.600 0.053 0.000 1.113 115 E CA -0.369 56.065 56.400 0.056 0.000 0.878 115 E CB 0.481 30.211 29.700 0.050 0.000 1.070 115 E HN 0.620 nan 8.360 nan 0.000 0.399 116 L N 5.201 126.455 121.223 0.052 0.000 2.331 116 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 116 L C -0.956 175.938 176.870 0.040 0.000 1.106 116 L CA -0.530 54.339 54.840 0.049 0.000 0.824 116 L CB 1.100 43.189 42.059 0.050 0.000 1.142 116 L HN 0.402 nan 8.230 nan 0.000 0.443 117 V N 6.417 126.354 119.914 0.039 0.000 2.409 117 V HA 0.332 4.452 4.120 -0.000 0.000 0.290 117 V C 0.143 176.257 176.094 0.032 0.000 1.017 117 V CA -0.557 61.762 62.300 0.033 0.000 0.841 117 V CB 1.584 33.425 31.823 0.030 0.000 1.003 117 V HN 0.591 nan 8.190 nan 0.000 0.426 118 L N 4.478 125.719 121.223 0.029 0.000 2.418 118 L HA 0.704 5.044 4.340 -0.000 0.000 0.265 118 L C 0.735 177.620 176.870 0.024 0.000 1.143 118 L CA -0.074 54.783 54.840 0.028 0.000 0.809 118 L CB 1.588 43.663 42.059 0.026 0.000 1.124 118 L HN 0.776 nan 8.230 nan 0.000 0.456 119 T N -3.192 111.376 114.554 0.024 0.000 2.916 119 T HA 0.222 4.572 4.350 -0.000 0.000 0.292 119 T C -0.434 174.277 174.700 0.018 0.000 1.064 119 T CA -0.951 61.161 62.100 0.020 0.000 1.011 119 T CB 1.772 70.653 68.868 0.021 0.000 1.152 119 T HN 0.494 nan 8.240 nan 0.000 0.510 120 D N 2.780 123.189 120.400 0.014 0.000 2.662 120 D HA -0.000 4.640 4.640 -0.000 0.000 0.237 120 D C -0.823 175.485 176.300 0.014 0.000 1.154 120 D CA -1.243 52.765 54.000 0.012 0.000 0.861 120 D CB 1.041 41.846 40.800 0.009 0.000 1.146 120 D HN 0.315 nan 8.370 nan 0.000 0.518 121 P HA -0.140 nan 4.420 nan 0.000 0.221 121 P C 0.860 178.168 177.300 0.013 0.000 1.145 121 P CA 0.794 63.903 63.100 0.015 0.000 0.795 121 P CB 0.205 31.913 31.700 0.015 0.000 0.775 122 A N 0.427 123.253 122.820 0.010 0.000 2.067 122 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 122 A C 1.977 179.565 177.584 0.007 0.000 1.156 122 A CA 0.903 52.944 52.037 0.008 0.000 0.683 122 A CB -0.651 18.353 19.000 0.006 0.000 0.808 122 A HN 0.187 nan 8.150 nan 0.000 0.455 123 K N -0.225 120.180 120.400 0.008 0.000 2.417 123 K HA 0.305 4.625 4.320 -0.000 0.000 0.196 123 K C 1.182 177.787 176.600 0.009 0.000 1.023 123 K CA 0.243 56.534 56.287 0.006 0.000 1.122 123 K CB -0.015 32.488 32.500 0.004 0.000 0.850 123 K HN 0.496 nan 8.250 nan 0.000 0.521 124 G N 2.265 111.073 108.800 0.013 0.000 2.574 124 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.295 124 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.295 124 G C 0.781 175.696 174.900 0.024 0.000 1.300 124 G CA 0.166 45.278 45.100 0.019 0.000 0.944 124 G HN 0.063 nan 8.290 nan 0.000 0.551 125 M N 0.219 119.839 119.600 0.032 0.000 2.279 125 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 125 M C 2.407 178.720 176.300 0.022 0.000 1.062 125 M CA 2.098 57.423 55.300 0.041 0.000 1.099 125 M CB -1.153 31.485 32.600 0.064 0.000 1.394 125 M HN 0.711 nan 8.290 nan 0.000 0.426 126 K N 0.034 120.438 120.400 0.005 0.000 2.063 126 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 126 K C 1.937 178.534 176.600 -0.006 0.000 1.048 126 K CA 1.667 57.946 56.287 -0.014 0.000 0.928 126 K CB -0.303 32.184 32.500 -0.021 0.000 0.713 126 K HN 0.379 nan 8.250 nan 0.000 0.442 127 G N 0.187 108.989 108.800 0.003 0.000 2.408 127 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 127 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 127 G C 1.540 176.447 174.900 0.012 0.000 1.150 127 G CA 0.788 45.892 45.100 0.006 0.000 0.776 127 G HN 0.432 nan 8.290 nan 0.000 0.542 128 A N 0.775 123.607 122.820 0.020 0.000 1.898 128 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 128 A C 2.371 179.971 177.584 0.026 0.000 1.181 128 A CA 1.120 53.174 52.037 0.029 0.000 0.620 128 A CB -0.305 18.720 19.000 0.043 0.000 0.819 128 A HN 0.368 nan 8.150 nan 0.000 0.442 129 I N -0.268 120.314 120.570 0.020 0.000 2.252 129 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 129 I C 2.965 179.082 176.117 0.000 0.000 1.102 129 I CA 0.980 62.287 61.300 0.012 0.000 1.385 129 I CB -0.369 37.628 38.000 -0.005 0.000 1.064 129 I HN 0.354 nan 8.210 nan 0.000 0.414 130 A N 0.942 123.760 122.820 -0.004 0.000 1.877 130 A HA -0.273 4.046 4.320 -0.000 0.000 0.216 130 A C 2.283 179.866 177.584 -0.001 0.000 1.186 130 A CA 2.091 54.123 52.037 -0.007 0.000 0.620 130 A CB -0.476 18.519 19.000 -0.008 0.000 0.822 130 A HN 0.255 nan 8.150 nan 0.000 0.443 131 K N 0.369 120.773 120.400 0.006 0.000 2.057 131 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 131 K C 1.981 178.587 176.600 0.010 0.000 1.049 131 K CA 1.803 58.095 56.287 0.010 0.000 0.931 131 K CB -0.714 31.795 32.500 0.015 0.000 0.714 131 K HN 0.322 nan 8.250 nan 0.000 0.440 132 A N 0.959 123.786 122.820 0.012 0.000 1.883 132 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 132 A C 1.999 179.584 177.584 0.002 0.000 1.186 132 A CA 2.010 54.054 52.037 0.011 0.000 0.624 132 A CB -0.647 18.362 19.000 0.015 0.000 0.822 132 A HN 0.556 nan 8.150 nan 0.000 0.444 133 E N -0.722 119.475 120.200 -0.004 0.000 2.150 133 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 133 E C 2.037 178.633 176.600 -0.007 0.000 0.985 133 E CA 1.057 57.450 56.400 -0.012 0.000 0.814 133 E CB -0.141 29.549 29.700 -0.017 0.000 0.752 133 E HN 0.822 nan 8.360 nan 0.000 0.466 134 E N 0.763 120.962 120.200 -0.002 0.000 2.106 134 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 134 E C 1.977 178.580 176.600 0.005 0.000 0.984 134 E CA 0.769 57.169 56.400 0.001 0.000 0.806 134 E CB 0.170 29.872 29.700 0.003 0.000 0.750 134 E HN 0.148 nan 8.360 nan 0.000 0.458 135 I N 1.554 122.128 120.570 0.008 0.000 2.353 135 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 135 I C 2.533 178.658 176.117 0.012 0.000 1.119 135 I CA 0.775 62.083 61.300 0.013 0.000 1.417 135 I CB -1.113 36.898 38.000 0.017 0.000 1.078 135 I HN 0.324 nan 8.210 nan 0.000 0.421 136 L N 1.000 122.227 121.223 0.006 0.000 2.017 136 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 136 L C 2.677 179.550 176.870 0.006 0.000 1.073 136 L CA 1.839 56.681 54.840 0.004 0.000 0.745 136 L CB -0.311 41.740 42.059 -0.014 0.000 0.894 136 L HN 0.201 nan 8.230 nan 0.000 0.432 137 A N -0.115 122.707 122.820 0.002 0.000 1.933 137 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 137 A C 2.233 179.822 177.584 0.008 0.000 1.175 137 A CA 1.875 53.914 52.037 0.003 0.000 0.628 137 A CB -0.316 18.684 19.000 -0.000 0.000 0.814 137 A HN 0.442 nan 8.150 nan 0.000 0.444 138 K N -0.552 119.854 120.400 0.010 0.000 2.007 138 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 138 K C 0.245 176.855 176.600 0.017 0.000 1.047 138 K CA 1.131 57.426 56.287 0.012 0.000 0.937 138 K CB -0.387 32.121 32.500 0.013 0.000 0.718 138 K HN 0.352 nan 8.250 nan 0.000 0.438 139 T N 3.455 118.021 114.554 0.021 0.000 2.784 139 T HA 0.025 4.375 4.350 -0.000 0.000 0.291 139 T C -1.989 172.729 174.700 0.030 0.000 0.942 139 T CA -1.056 61.060 62.100 0.028 0.000 1.161 139 T CB 1.002 69.891 68.868 0.034 0.000 0.885 139 T HN 0.012 nan 8.240 nan 0.000 0.534 140 P HA -0.089 nan 4.420 nan 0.000 0.212 140 P C 1.002 178.326 177.300 0.040 0.000 1.178 140 P CA 0.971 64.089 63.100 0.029 0.000 0.915 140 P CB 0.180 31.895 31.700 0.025 0.000 0.788 141 N N -0.414 118.314 118.700 0.046 0.000 2.378 141 N HA 0.118 4.858 4.740 -0.000 0.000 0.243 141 N C 0.694 176.255 175.510 0.086 0.000 1.137 141 N CA 0.139 53.226 53.050 0.061 0.000 0.862 141 N CB 0.005 38.523 38.487 0.053 0.000 1.116 141 N HN 0.090 nan 8.380 nan 0.000 0.499 142 G N 0.153 109.002 108.800 0.081 0.000 2.527 142 G HA2 0.188 4.148 3.960 -0.000 0.000 0.248 142 G HA3 0.188 4.148 3.960 -0.000 0.000 0.248 142 G C -1.164 173.829 174.900 0.156 0.000 1.231 142 G CA 0.053 45.210 45.100 0.095 0.000 0.838 142 G HN 0.308 nan 8.290 nan 0.000 0.570 143 Y N 1.480 121.773 120.300 -0.012 0.000 2.298 143 Y HA 0.467 5.017 4.550 -0.000 0.000 0.322 143 Y C -0.341 175.537 175.900 -0.036 0.000 1.138 143 Y CA -1.001 57.082 58.100 -0.028 0.000 1.127 143 Y CB 1.649 40.081 38.460 -0.048 0.000 1.178 143 Y HN 0.632 nan 8.280 nan 0.000 0.428 144 M N 6.390 125.770 119.600 -0.367 0.000 2.216 144 M HA 0.332 4.812 4.480 -0.000 0.000 0.356 144 M C -0.512 175.550 176.300 -0.397 0.000 1.205 144 M CA 0.103 55.246 55.300 -0.262 0.000 1.122 144 M CB 0.909 33.404 32.600 -0.175 0.000 1.571 144 M HN 0.939 nan 8.290 nan 0.000 0.464 145 L N 2.112 123.236 121.223 -0.164 0.000 2.127 145 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 145 L C 0.363 177.185 176.870 -0.079 0.000 1.080 145 L CA 0.534 55.314 54.840 -0.100 0.000 0.768 145 L CB -0.407 41.642 42.059 -0.017 0.000 0.924 145 L HN 0.726 nan 8.230 nan 0.000 0.444 146 Q N 0.690 120.469 119.800 -0.034 0.000 2.438 146 Q HA -0.268 4.072 4.340 -0.000 0.000 0.356 146 Q C 0.924 176.950 176.000 0.043 0.000 1.438 146 Q CA 0.591 56.411 55.803 0.029 0.000 0.973 146 Q CB -1.097 27.641 28.738 0.000 0.000 1.151 146 Q HN 0.664 nan 8.270 nan 0.000 0.328 147 Q N -0.489 119.319 119.800 0.014 0.000 2.181 147 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 147 Q C 0.936 176.857 176.000 -0.132 0.000 0.980 147 Q CA 1.888 57.629 55.803 -0.103 0.000 0.862 147 Q CB -0.209 28.387 28.738 -0.236 0.000 0.905 147 Q HN 0.658 nan 8.270 nan 0.000 0.429 148 F N 1.094 121.098 119.950 0.090 0.000 2.710 148 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 148 F C 1.790 177.647 175.800 0.096 0.000 1.137 148 F CA 0.578 58.652 58.000 0.124 0.000 1.444 148 F CB 0.384 39.514 39.000 0.218 0.000 1.111 148 F HN 0.089 nan 8.300 nan 0.000 0.580 149 E N -1.344 118.976 120.200 0.201 0.000 2.421 149 E HA 0.037 4.387 4.350 -0.000 0.000 0.209 149 E C 0.133 176.773 176.600 0.067 0.000 0.871 149 E CA -0.006 56.467 56.400 0.122 0.000 1.064 149 E CB -0.307 29.443 29.700 0.084 0.000 1.075 149 E HN 0.091 nan 8.360 nan 0.000 0.513 150 N N 3.184 121.911 118.700 0.046 0.000 2.438 150 N HA 0.019 4.759 4.740 -0.000 0.000 0.267 150 N C -1.891 173.636 175.510 0.029 0.000 1.222 150 N CA -1.230 51.835 53.050 0.024 0.000 0.930 150 N CB 1.418 39.910 38.487 0.008 0.000 1.083 150 N HN -0.195 nan 8.380 nan 0.000 0.476 151 P HA -0.068 nan 4.420 nan 0.000 0.219 151 P C 0.659 177.971 177.300 0.020 0.000 1.146 151 P CA 0.915 64.028 63.100 0.023 0.000 0.808 151 P CB 0.224 31.930 31.700 0.011 0.000 0.779 152 A N -0.498 122.327 122.820 0.008 0.000 2.172 152 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 152 A C 2.206 179.789 177.584 -0.001 0.000 1.154 152 A CA 1.426 53.458 52.037 -0.007 0.000 0.701 152 A CB -1.282 17.698 19.000 -0.033 0.000 0.789 152 A HN 0.164 nan 8.150 nan 0.000 0.465 153 N N 0.828 119.542 118.700 0.024 0.000 2.081 153 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 153 N C -0.737 174.857 175.510 0.140 0.000 1.053 153 N CA 1.729 54.812 53.050 0.055 0.000 0.846 153 N CB -0.886 37.634 38.487 0.054 0.000 1.032 153 N HN 0.278 nan 8.380 nan 0.000 0.431 154 P HA -0.114 nan 4.420 nan 0.000 0.221 154 P C 1.227 178.651 177.300 0.206 0.000 1.150 154 P CA 1.277 64.521 63.100 0.240 0.000 0.800 154 P CB 0.031 31.823 31.700 0.154 0.000 0.787 155 K N -0.069 120.397 120.400 0.111 0.000 2.057 155 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 155 K C 2.098 178.768 176.600 0.116 0.000 1.049 155 K CA 1.081 57.429 56.287 0.101 0.000 0.931 155 K CB -0.640 31.883 32.500 0.038 0.000 0.714 155 K HN -0.063 nan 8.250 nan 0.000 0.440 156 I N 1.291 121.870 120.570 0.014 0.000 2.361 156 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 156 I C 1.792 177.860 176.117 -0.082 0.000 1.133 156 I CA 1.620 62.886 61.300 -0.056 0.000 1.413 156 I CB -0.244 37.672 38.000 -0.140 0.000 1.073 156 I HN 0.302 nan 8.210 nan 0.000 0.424 157 H N -1.593 117.538 119.070 0.102 0.000 2.462 157 H HA -0.147 4.409 4.556 -0.000 0.000 0.292 157 H C 1.801 177.168 175.328 0.065 0.000 1.049 157 H CA 1.714 57.815 56.048 0.087 0.000 1.334 157 H CB -0.443 29.394 29.762 0.126 0.000 1.404 157 H HN 0.483 nan 8.280 nan 0.000 0.544 158 Y N 1.915 122.274 120.300 0.098 0.000 2.314 158 Y HA -0.084 4.466 4.550 -0.000 0.000 0.293 158 Y C 1.837 177.683 175.900 -0.089 0.000 1.129 158 Y CA 1.124 59.253 58.100 0.048 0.000 1.201 158 Y CB 0.332 38.841 38.460 0.081 0.000 0.999 158 Y HN 0.133 nan 8.280 nan 0.000 0.541 159 E N -1.343 118.852 120.200 -0.008 0.000 2.340 159 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 159 E C 1.556 178.041 176.600 -0.191 0.000 0.996 159 E CA 1.219 57.552 56.400 -0.112 0.000 0.869 159 E CB 0.250 29.970 29.700 0.035 0.000 0.835 159 E HN 0.590 nan 8.360 nan 0.000 0.493 160 T N -3.061 111.403 114.554 -0.150 0.000 3.321 160 T HA 0.015 4.365 4.350 -0.000 0.000 0.251 160 T C 2.115 176.744 174.700 -0.118 0.000 0.999 160 T CA 0.539 62.562 62.100 -0.128 0.000 1.186 160 T CB -0.450 68.382 68.868 -0.061 0.000 1.163 160 T HN -0.160 nan 8.240 nan 0.000 0.399 161 T N 2.045 116.587 114.554 -0.019 0.000 2.635 161 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 161 T C 2.161 176.821 174.700 -0.067 0.000 1.040 161 T CA 1.959 64.090 62.100 0.050 0.000 1.156 161 T CB -1.249 67.790 68.868 0.285 0.000 0.863 161 T HN 0.616 nan 8.240 nan 0.000 0.430 162 G N 2.325 111.032 108.800 -0.155 0.000 2.453 162 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 162 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 162 G C -0.665 174.072 174.900 -0.272 0.000 1.201 162 G CA 0.675 45.650 45.100 -0.209 0.000 0.784 162 G HN 0.401 nan 8.290 nan 0.000 0.545 163 P HA -0.058 nan 4.420 nan 0.000 0.216 163 P C 1.625 178.883 177.300 -0.072 0.000 1.153 163 P CA 1.410 64.224 63.100 -0.477 0.000 0.858 163 P CB -0.006 31.341 31.700 -0.587 0.000 0.789 164 E N -0.818 119.323 120.200 -0.098 0.000 2.077 164 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 164 E C 1.986 178.584 176.600 -0.004 0.000 0.989 164 E CA 0.981 57.359 56.400 -0.037 0.000 0.800 164 E CB -0.539 29.139 29.700 -0.037 0.000 0.746 164 E HN 0.257 nan 8.360 nan 0.000 0.452 165 I N 0.372 120.944 120.570 0.004 0.000 2.252 165 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 165 I C 2.364 178.525 176.117 0.073 0.000 1.102 165 I CA 0.832 62.139 61.300 0.013 0.000 1.385 165 I CB -0.321 37.649 38.000 -0.051 0.000 1.064 165 I HN 0.375 nan 8.210 nan 0.000 0.414 166 W N 2.722 124.008 121.300 -0.023 0.000 2.355 166 W HA -0.266 4.394 4.660 -0.000 0.000 0.309 166 W C 2.525 179.045 176.519 0.001 0.000 1.206 166 W CA 1.765 59.123 57.345 0.021 0.000 1.284 166 W CB -0.104 29.448 29.460 0.154 0.000 1.145 166 W HN 0.080 nan 8.180 nan 0.000 0.502 167 K N 0.199 120.629 120.400 0.051 0.000 2.057 167 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 167 K C 2.215 178.742 176.600 -0.122 0.000 1.050 167 K CA 1.775 58.023 56.287 -0.064 0.000 0.935 167 K CB -0.825 31.689 32.500 0.022 0.000 0.715 167 K HN 0.132 nan 8.250 nan 0.000 0.439 168 G N -0.007 108.740 108.800 -0.088 0.000 2.448 168 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 168 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 168 G C 1.346 176.160 174.900 -0.142 0.000 1.127 168 G CA 1.345 46.383 45.100 -0.102 0.000 0.766 168 G HN 0.538 nan 8.290 nan 0.000 0.552 169 T N -3.105 111.340 114.554 -0.180 0.000 3.105 169 T HA 0.402 4.752 4.350 -0.000 0.000 0.253 169 T C 1.697 176.230 174.700 -0.278 0.000 1.047 169 T CA 0.820 62.800 62.100 -0.200 0.000 0.944 169 T CB 0.251 69.015 68.868 -0.174 0.000 1.016 169 T HN 1.178 nan 8.240 nan 0.000 0.544 170 G N 1.199 109.802 108.800 -0.329 0.000 2.283 170 G HA2 0.066 4.026 3.960 -0.000 0.000 0.280 170 G HA3 0.066 4.026 3.960 -0.000 0.000 0.280 170 G C 1.096 175.648 174.900 -0.580 0.000 1.029 170 G CA 0.283 45.167 45.100 -0.360 0.000 0.840 170 G HN 1.779 nan 8.290 nan 0.000 0.505 171 G N -1.211 106.949 108.800 -1.066 0.000 2.168 171 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 171 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 171 G C 1.018 175.443 174.900 -0.793 0.000 0.997 171 G CA 1.255 45.302 45.100 -1.756 0.000 0.708 171 G HN 0.844 nan 8.290 nan 0.000 0.520 172 K N -0.160 119.974 120.400 -0.444 0.000 2.374 172 K HA 0.279 4.599 4.320 -0.000 0.000 0.196 172 K C 1.328 177.856 176.600 -0.121 0.000 1.023 172 K CA -0.511 55.652 56.287 -0.207 0.000 1.103 172 K CB 0.374 32.790 32.500 -0.141 0.000 0.848 172 K HN 0.564 nan 8.250 nan 0.000 0.528 173 I N 2.576 123.081 120.570 -0.108 0.000 2.683 173 I HA -0.118 4.052 4.170 -0.000 0.000 0.286 173 I C 0.242 176.363 176.117 0.006 0.000 1.175 173 I CA 1.051 62.342 61.300 -0.014 0.000 1.429 173 I CB 0.566 38.605 38.000 0.065 0.000 1.371 173 I HN 0.149 nan 8.210 nan 0.000 0.569 174 D N 5.683 126.032 120.400 -0.084 0.000 2.463 174 D HA 0.180 4.820 4.640 -0.000 0.000 0.237 174 D C 0.664 176.938 176.300 -0.043 0.000 1.013 174 D CA 0.415 54.348 54.000 -0.110 0.000 0.910 174 D CB 0.880 41.519 40.800 -0.268 0.000 1.080 174 D HN 0.654 nan 8.370 nan 0.000 0.498 175 G N 0.378 109.136 108.800 -0.070 0.000 2.617 175 G HA2 0.440 4.400 3.960 -0.000 0.000 0.306 175 G HA3 0.440 4.400 3.960 -0.000 0.000 0.306 175 G C -1.854 173.349 174.900 0.506 0.000 1.360 175 G CA -0.438 44.871 45.100 0.348 0.000 0.983 175 G HN -0.075 nan 8.290 nan 0.000 0.496 176 F N 3.370 123.537 119.950 0.361 0.000 2.402 176 F HA 0.617 5.144 4.527 -0.000 0.000 0.355 176 F C -0.539 175.471 175.800 0.350 0.000 1.123 176 F CA -1.423 56.743 58.000 0.278 0.000 1.021 176 F CB 1.913 41.020 39.000 0.179 0.000 1.160 176 F HN 0.269 nan 8.300 nan 0.000 0.451 177 V N 5.213 125.108 119.914 -0.032 0.000 2.370 177 V HA 0.537 4.657 4.120 -0.000 0.000 0.283 177 V C -0.343 175.505 176.094 -0.409 0.000 1.023 177 V CA -0.477 61.765 62.300 -0.095 0.000 0.857 177 V CB 1.146 32.976 31.823 0.013 0.000 0.985 177 V HN 0.785 nan 8.190 nan 0.000 0.443 178 S N 3.750 119.232 115.700 -0.364 0.000 2.614 178 S HA 0.681 5.150 4.470 -0.000 0.000 0.288 178 S C 0.085 174.595 174.600 -0.151 0.000 1.137 178 S CA -0.225 57.770 58.200 -0.341 0.000 0.992 178 S CB 1.372 64.267 63.200 -0.507 0.000 1.026 178 S HN 1.082 nan 8.310 nan 0.000 0.486 179 G N 3.706 112.446 108.800 -0.100 0.000 2.406 179 G HA2 0.477 4.437 3.960 -0.000 0.000 0.251 179 G HA3 0.477 4.437 3.960 -0.000 0.000 0.251 179 G C -0.410 174.455 174.900 -0.059 0.000 1.271 179 G CA -0.388 44.670 45.100 -0.069 0.000 0.859 179 G HN 0.780 nan 8.290 nan 0.000 0.540 180 I N 2.683 123.222 120.570 -0.052 0.000 2.312 180 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 180 I C 1.233 177.337 176.117 -0.023 0.000 1.008 180 I CA -0.274 61.004 61.300 -0.037 0.000 1.226 180 I CB 1.710 39.689 38.000 -0.035 0.000 1.371 180 I HN 0.647 nan 8.210 nan 0.000 0.468 181 G N 2.948 111.746 108.800 -0.004 0.000 2.598 181 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.225 181 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.225 181 G C 1.271 176.212 174.900 0.069 0.000 1.631 181 G CA 0.872 45.991 45.100 0.033 0.000 0.821 181 G HN 0.507 nan 8.290 nan 0.000 0.610 182 T N -2.494 112.043 114.554 -0.028 0.000 3.054 182 T HA 0.354 4.704 4.350 -0.000 0.000 0.259 182 T C 1.955 176.684 174.700 0.048 0.000 1.092 182 T CA 1.214 63.283 62.100 -0.051 0.000 1.121 182 T CB 0.175 68.872 68.868 -0.285 0.000 0.912 182 T HN 1.691 nan 8.240 nan 0.000 0.489 183 G N 0.335 109.145 108.800 0.015 0.000 2.176 183 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 183 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 183 G C 1.158 176.077 174.900 0.032 0.000 0.979 183 G CA 0.117 45.232 45.100 0.024 0.000 0.641 183 G HN 0.912 nan 8.290 nan 0.000 0.530 184 G N -0.043 108.778 108.800 0.035 0.000 2.440 184 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 184 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 184 G C 1.670 176.574 174.900 0.006 0.000 1.154 184 G CA 2.430 47.589 45.100 0.098 0.000 0.767 184 G HN 0.654 nan 8.290 nan 0.000 0.552 185 T N 1.304 115.684 114.554 -0.290 0.000 2.674 185 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 185 T C 2.223 176.925 174.700 0.002 0.000 1.039 185 T CA 0.869 62.636 62.100 -0.554 0.000 1.150 185 T CB -0.144 68.473 68.868 -0.419 0.000 0.864 185 T HN 0.110 nan 8.240 nan 0.000 0.427 186 I N 1.352 121.962 120.570 0.068 0.000 2.394 186 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 186 I C 2.118 178.356 176.117 0.202 0.000 1.136 186 I CA 1.491 62.911 61.300 0.200 0.000 1.425 186 I CB -0.985 37.050 38.000 0.058 0.000 1.079 186 I HN 0.258 nan 8.210 nan 0.000 0.425 187 T N 0.412 115.046 114.554 0.133 0.000 2.732 187 T HA -0.029 4.321 4.350 -0.000 0.000 0.261 187 T C 1.744 176.551 174.700 0.178 0.000 1.040 187 T CA 1.325 63.505 62.100 0.132 0.000 1.145 187 T CB -0.720 68.209 68.868 0.101 0.000 0.866 187 T HN 0.497 nan 8.240 nan 0.000 0.427 188 G N 1.080 110.009 108.800 0.214 0.000 2.414 188 G HA2 0.008 3.968 3.960 -0.000 0.000 0.215 188 G HA3 0.008 3.968 3.960 -0.000 0.000 0.215 188 G C 1.849 176.948 174.900 0.332 0.000 1.188 188 G CA 0.876 46.160 45.100 0.307 0.000 0.783 188 G HN 0.553 nan 8.290 nan 0.000 0.537 189 A N 0.809 123.777 122.820 0.246 0.000 1.898 189 A HA 0.192 4.511 4.320 -0.000 0.000 0.216 189 A C 2.700 180.320 177.584 0.060 0.000 1.181 189 A CA 2.041 54.138 52.037 0.099 0.000 0.620 189 A CB -1.077 17.904 19.000 -0.032 0.000 0.819 189 A HN 0.539 nan 8.150 nan 0.000 0.442 190 G N -0.235 108.667 108.800 0.170 0.000 2.440 190 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 190 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 190 G C 1.648 176.620 174.900 0.121 0.000 1.154 190 G CA 1.270 46.475 45.100 0.175 0.000 0.767 190 G HN 0.594 nan 8.290 nan 0.000 0.552 191 K N -0.721 119.785 120.400 0.178 0.000 2.057 191 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 191 K C 2.177 178.887 176.600 0.183 0.000 1.049 191 K CA 1.186 57.580 56.287 0.179 0.000 0.931 191 K CB -0.378 32.258 32.500 0.225 0.000 0.714 191 K HN 0.346 nan 8.250 nan 0.000 0.440 192 Y N 1.585 121.952 120.300 0.111 0.000 2.145 192 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 192 Y C 1.763 177.518 175.900 -0.243 0.000 1.145 192 Y CA 1.670 59.664 58.100 -0.177 0.000 1.148 192 Y CB -0.243 37.942 38.460 -0.457 0.000 0.981 192 Y HN 0.006 nan 8.280 nan 0.000 0.507 193 L N -0.132 120.980 121.223 -0.185 0.000 2.083 193 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 193 L C 2.403 179.089 176.870 -0.307 0.000 1.083 193 L CA 1.564 56.242 54.840 -0.269 0.000 0.752 193 L CB -0.527 41.486 42.059 -0.076 0.000 0.899 193 L HN 0.074 nan 8.230 nan 0.000 0.433 194 K N 0.426 120.721 120.400 -0.175 0.000 2.147 194 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 194 K C 1.918 178.390 176.600 -0.214 0.000 1.049 194 K CA 1.231 57.437 56.287 -0.135 0.000 0.936 194 K CB -0.030 32.437 32.500 -0.054 0.000 0.722 194 K HN 0.290 nan 8.250 nan 0.000 0.446 195 E N -0.521 119.499 120.200 -0.299 0.000 2.274 195 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 195 E C 1.698 178.009 176.600 -0.481 0.000 0.996 195 E CA 0.547 56.752 56.400 -0.326 0.000 0.840 195 E CB 0.214 29.743 29.700 -0.284 0.000 0.772 195 E HN 0.238 nan 8.360 nan 0.000 0.491 196 Q N 0.013 119.355 119.800 -0.763 0.000 2.212 196 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 196 Q C 0.510 176.142 176.000 -0.612 0.000 0.950 196 Q CA 0.693 55.895 55.803 -1.001 0.000 0.863 196 Q CB 0.222 27.665 28.738 -2.159 0.000 0.944 196 Q HN 0.032 nan 8.270 nan 0.000 0.465 197 N N -0.791 117.662 118.700 -0.412 0.000 2.699 197 N HA 0.246 4.986 4.740 -0.000 0.000 0.271 197 N C -0.381 175.077 175.510 -0.087 0.000 1.216 197 N CA 0.330 53.305 53.050 -0.126 0.000 0.844 197 N CB 1.040 39.577 38.487 0.084 0.000 1.462 197 N HN -0.065 nan 8.380 nan 0.000 0.555 198 A N 2.960 125.736 122.820 -0.074 0.000 2.076 198 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 198 A C 1.389 178.960 177.584 -0.022 0.000 1.160 198 A CA 1.166 53.172 52.037 -0.051 0.000 0.653 198 A CB -0.239 18.735 19.000 -0.043 0.000 0.801 198 A HN 0.722 nan 8.150 nan 0.000 0.455 199 N N -0.113 118.586 118.700 -0.002 0.000 2.467 199 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 199 N C 0.186 175.711 175.510 0.025 0.000 1.106 199 N CA 0.222 53.280 53.050 0.014 0.000 0.892 199 N CB -0.063 38.438 38.487 0.023 0.000 0.969 199 N HN 0.251 nan 8.380 nan 0.000 0.454 200 V N 2.053 121.987 119.914 0.033 0.000 2.599 200 V HA -0.042 4.077 4.120 -0.000 0.000 0.300 200 V C 0.532 176.647 176.094 0.035 0.000 1.034 200 V CA 0.181 62.517 62.300 0.059 0.000 1.115 200 V CB 0.476 32.348 31.823 0.081 0.000 0.934 200 V HN 0.004 nan 8.190 nan 0.000 0.485 201 K N 4.804 125.231 120.400 0.045 0.000 2.156 201 K HA 0.605 4.925 4.320 -0.000 0.000 0.271 201 K C -0.772 175.746 176.600 -0.138 0.000 0.995 201 K CA -0.226 55.999 56.287 -0.104 0.000 0.890 201 K CB 1.205 33.599 32.500 -0.177 0.000 1.073 201 K HN 0.517 nan 8.250 nan 0.000 0.454 202 L N 4.739 125.817 121.223 -0.241 0.000 2.280 202 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 202 L C -0.916 175.780 176.870 -0.291 0.000 1.023 202 L CA -0.913 53.876 54.840 -0.084 0.000 0.819 202 L CB 0.504 42.592 42.059 0.049 0.000 1.212 202 L HN 0.529 nan 8.230 nan 0.000 0.420 203 Y N 1.350 121.698 120.300 0.079 0.000 2.369 203 Y HA 0.504 5.053 4.550 -0.000 0.000 0.337 203 Y C 0.943 176.821 175.900 -0.037 0.000 0.961 203 Y CA -0.679 57.438 58.100 0.029 0.000 1.186 203 Y CB 1.695 40.180 38.460 0.043 0.000 1.139 203 Y HN 0.587 nan 8.280 nan 0.000 0.494 204 G N 2.177 111.021 108.800 0.073 0.000 2.395 204 G HA2 0.513 4.473 3.960 -0.000 0.000 0.283 204 G HA3 0.513 4.473 3.960 -0.000 0.000 0.283 204 G C -1.102 173.805 174.900 0.011 0.000 1.178 204 G CA -0.469 44.639 45.100 0.013 0.000 0.837 204 G HN 0.440 nan 8.290 nan 0.000 0.518 205 V N 2.328 122.226 119.914 -0.027 0.000 2.495 205 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 205 V C -0.071 175.983 176.094 -0.066 0.000 1.031 205 V CA -0.619 61.656 62.300 -0.042 0.000 0.871 205 V CB 1.314 33.104 31.823 -0.055 0.000 0.988 205 V HN 1.025 nan 8.190 nan 0.000 0.432 206 E N 4.915 125.067 120.200 -0.080 0.000 2.416 206 E HA 0.670 5.020 4.350 -0.000 0.000 0.273 206 E C -3.163 173.344 176.600 -0.154 0.000 0.935 206 E CA -2.581 53.747 56.400 -0.121 0.000 0.784 206 E CB 2.550 32.187 29.700 -0.104 0.000 1.301 206 E HN 0.349 nan 8.360 nan 0.000 0.454 207 P HA -0.019 nan 4.420 nan 0.000 0.275 207 P C 0.641 177.844 177.300 -0.162 0.000 1.227 207 P CA -0.450 62.494 63.100 -0.261 0.000 0.781 207 P CB 1.254 32.616 31.700 -0.563 0.000 0.906 208 V N 2.916 122.766 119.914 -0.106 0.000 2.490 208 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 208 V C 1.279 177.341 176.094 -0.054 0.000 1.061 208 V CA 2.062 64.322 62.300 -0.067 0.000 1.064 208 V CB -0.949 30.845 31.823 -0.048 0.000 0.670 208 V HN 0.473 nan 8.190 nan 0.000 0.461 209 E N 0.272 120.440 120.200 -0.054 0.000 2.511 209 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 209 E C 1.120 177.714 176.600 -0.009 0.000 1.066 209 E CA 0.802 57.195 56.400 -0.012 0.000 0.871 209 E CB 0.207 29.929 29.700 0.037 0.000 0.863 209 E HN 0.478 nan 8.360 nan 0.000 0.520 210 S N -0.273 115.386 115.700 -0.067 0.000 2.584 210 S HA 0.392 4.862 4.470 -0.000 0.000 0.189 210 S C -0.535 174.015 174.600 -0.083 0.000 0.869 210 S CA -0.253 57.916 58.200 -0.051 0.000 1.097 210 S CB -0.096 63.089 63.200 -0.024 0.000 1.677 210 S HN 0.197 nan 8.310 nan 0.000 0.460 211 A N 2.114 124.896 122.820 -0.064 0.000 3.077 211 A HA 0.367 4.687 4.320 -0.000 0.000 0.255 211 A C 1.361 178.924 177.584 -0.034 0.000 1.728 211 A CA -0.342 51.661 52.037 -0.058 0.000 1.383 211 A CB -1.347 17.624 19.000 -0.047 0.000 1.097 211 A HN 0.928 nan 8.150 nan 0.000 0.634 212 I N -2.436 118.115 120.570 -0.032 0.000 2.454 212 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 212 I C 1.472 177.584 176.117 -0.007 0.000 1.156 212 I CA 1.298 62.592 61.300 -0.011 0.000 1.433 212 I CB -0.246 37.753 38.000 -0.001 0.000 1.082 212 I HN 0.377 nan 8.210 nan 0.000 0.432 213 L N 0.498 121.711 121.223 -0.017 0.000 2.465 213 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 213 L C 1.596 178.463 176.870 -0.005 0.000 1.145 213 L CA 0.552 55.387 54.840 -0.008 0.000 0.834 213 L CB -0.323 41.728 42.059 -0.014 0.000 0.944 213 L HN 0.249 nan 8.230 nan 0.000 0.451 214 S N -0.534 115.161 115.700 -0.009 0.000 2.575 214 S HA 0.313 4.783 4.470 -0.000 0.000 0.237 214 S C 1.309 175.908 174.600 -0.003 0.000 0.975 214 S CA 0.438 58.635 58.200 -0.005 0.000 0.960 214 S CB 0.877 64.071 63.200 -0.010 0.000 0.822 214 S HN 0.557 nan 8.310 nan 0.000 0.472 215 G N 1.335 110.135 108.800 -0.000 0.000 2.176 215 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.253 215 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.253 215 G C 0.391 175.292 174.900 0.001 0.000 0.979 215 G CA -0.268 44.833 45.100 0.002 0.000 0.641 215 G HN 0.813 nan 8.290 nan 0.000 0.530 216 G N -0.424 108.374 108.800 -0.003 0.000 2.599 216 G HA2 0.526 4.486 3.960 -0.000 0.000 0.264 216 G HA3 0.526 4.486 3.960 -0.000 0.000 0.264 216 G C 0.029 174.931 174.900 0.003 0.000 1.200 216 G CA -0.386 44.712 45.100 -0.003 0.000 0.896 216 G HN 0.257 nan 8.290 nan 0.000 0.536 217 K N 1.045 121.449 120.400 0.006 0.000 2.110 217 K HA 0.366 4.686 4.320 -0.000 0.000 0.263 217 K C -2.284 174.328 176.600 0.020 0.000 0.975 217 K CA -1.940 54.355 56.287 0.014 0.000 0.895 217 K CB 1.641 34.149 32.500 0.013 0.000 1.060 217 K HN 0.293 nan 8.250 nan 0.000 0.448 218 P HA 0.165 nan 4.420 nan 0.000 0.269 218 P C -0.161 177.169 177.300 0.050 0.000 1.209 218 P CA -0.080 63.047 63.100 0.046 0.000 0.776 218 P CB 0.740 32.480 31.700 0.065 0.000 0.876 219 G N 1.995 110.838 108.800 0.071 0.000 2.623 219 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 219 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 219 G C -3.231 171.740 174.900 0.119 0.000 1.437 219 G CA -1.048 44.095 45.100 0.073 0.000 0.798 219 G HN 0.369 nan 8.290 nan 0.000 0.488 220 P HA 0.308 nan 4.420 nan 0.000 0.275 220 P C -1.005 176.351 177.300 0.094 0.000 1.227 220 P CA 0.142 63.267 63.100 0.042 0.000 0.781 220 P CB 1.169 32.871 31.700 0.004 0.000 0.906 221 H N -0.086 118.979 119.070 -0.009 0.000 2.960 221 H HA 0.381 4.937 4.556 -0.000 0.000 0.323 221 H C -0.711 174.603 175.328 -0.023 0.000 1.326 221 H CA -0.886 55.150 56.048 -0.020 0.000 1.124 221 H CB 0.970 30.716 29.762 -0.027 0.000 1.853 221 H HN 0.242 nan 8.280 nan 0.000 0.536 222 K N 0.588 121.009 120.400 0.035 0.000 2.373 222 K HA 0.255 4.575 4.320 -0.000 0.000 0.202 222 K C 0.101 176.705 176.600 0.006 0.000 1.025 222 K CA -0.173 56.090 56.287 -0.040 0.000 1.115 222 K CB 0.621 33.102 32.500 -0.031 0.000 0.858 222 K HN 0.319 nan 8.250 nan 0.000 0.525 223 I N 2.728 123.438 120.570 0.233 0.000 2.268 223 I HA 0.058 4.228 4.170 -0.000 0.000 0.298 223 I C 0.318 176.494 176.117 0.099 0.000 1.185 223 I CA 0.080 61.460 61.300 0.133 0.000 1.548 223 I CB -0.899 37.167 38.000 0.111 0.000 1.492 223 I HN 0.215 nan 8.210 nan 0.000 0.711 224 Q N 3.400 123.175 119.800 -0.042 0.000 2.263 224 Q HA 0.259 4.599 4.340 -0.000 0.000 0.289 224 Q C 1.214 177.217 176.000 0.005 0.000 1.061 224 Q CA 1.257 57.042 55.803 -0.029 0.000 0.927 224 Q CB 0.500 29.201 28.738 -0.061 0.000 1.154 224 Q HN 0.924 nan 8.270 nan 0.000 0.378 225 G N 3.208 112.053 108.800 0.075 0.000 2.278 225 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.210 225 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.210 225 G C 0.022 174.970 174.900 0.079 0.000 1.000 225 G CA 0.041 45.190 45.100 0.082 0.000 0.635 225 G HN 0.782 nan 8.290 nan 0.000 0.495 226 I N -3.237 117.391 120.570 0.097 0.000 3.322 226 I HA 0.782 4.952 4.170 -0.000 0.000 0.313 226 I C 0.959 177.139 176.117 0.104 0.000 1.129 226 I CA -0.639 60.697 61.300 0.059 0.000 0.963 226 I CB 1.904 39.895 38.000 -0.015 0.000 1.273 226 I HN 1.660 nan 8.210 nan 0.000 0.473 227 G N 1.656 110.438 108.800 -0.030 0.000 2.353 227 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.294 227 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.294 227 G C 0.613 175.558 174.900 0.075 0.000 1.077 227 G CA 0.326 45.377 45.100 -0.081 0.000 1.098 227 G HN 1.424 nan 8.290 nan 0.000 0.511 228 A N -0.178 122.591 122.820 -0.085 0.000 2.121 228 A HA 0.476 4.796 4.320 -0.000 0.000 0.218 228 A C 2.768 180.237 177.584 -0.192 0.000 1.154 228 A CA 2.006 53.916 52.037 -0.212 0.000 0.679 228 A CB -0.320 18.298 19.000 -0.637 0.000 0.795 228 A HN 2.718 nan 8.150 nan 0.000 0.458 229 G N -2.418 106.305 108.800 -0.128 0.000 2.157 229 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.248 229 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.248 229 G C 0.052 175.024 174.900 0.120 0.000 0.979 229 G CA 0.436 45.555 45.100 0.031 0.000 0.650 229 G HN 1.724 nan 8.290 nan 0.000 0.529 230 F N -2.290 117.645 119.950 -0.025 0.000 2.719 230 F HA 0.702 5.229 4.527 -0.000 0.000 0.309 230 F C -0.702 175.089 175.800 -0.015 0.000 1.138 230 F CA -2.059 55.919 58.000 -0.037 0.000 0.943 230 F CB 0.914 39.866 39.000 -0.080 0.000 1.304 230 F HN 0.193 nan 8.300 nan 0.000 0.445 231 I N 3.943 124.630 120.570 0.194 0.000 2.322 231 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 231 I C -2.386 173.883 176.117 0.254 0.000 1.060 231 I CA -1.915 59.455 61.300 0.117 0.000 1.309 231 I CB 0.848 38.905 38.000 0.094 0.000 1.415 231 I HN 0.420 nan 8.210 nan 0.000 0.492 232 P HA 0.033 nan 4.420 nan 0.000 0.268 232 P C 0.546 177.997 177.300 0.251 0.000 1.205 232 P CA 0.018 63.332 63.100 0.357 0.000 0.771 232 P CB 1.078 33.014 31.700 0.393 0.000 0.858 233 S N 2.275 118.124 115.700 0.249 0.000 2.370 233 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 233 S C 1.570 176.247 174.600 0.127 0.000 1.033 233 S CA 1.847 60.139 58.200 0.154 0.000 1.011 233 S CB -0.827 62.451 63.200 0.130 0.000 0.852 233 S HN 0.392 nan 8.310 nan 0.000 0.457 234 V N -0.062 119.940 119.914 0.147 0.000 3.305 234 V HA 0.335 4.455 4.120 -0.000 0.000 0.269 234 V C 0.989 177.140 176.094 0.095 0.000 1.157 234 V CA 0.308 62.672 62.300 0.107 0.000 1.157 234 V CB -0.970 30.913 31.823 0.101 0.000 0.772 234 V HN 0.457 nan 8.190 nan 0.000 0.498 235 L N 2.681 123.966 121.223 0.104 0.000 2.331 235 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 235 L C -0.220 176.689 176.870 0.065 0.000 1.106 235 L CA 0.105 54.992 54.840 0.080 0.000 0.824 235 L CB 1.030 43.135 42.059 0.075 0.000 1.142 235 L HN 0.375 nan 8.230 nan 0.000 0.443 236 N N 4.217 122.950 118.700 0.055 0.000 2.621 236 N HA 0.042 4.782 4.740 -0.000 0.000 0.237 236 N C 0.419 175.951 175.510 0.037 0.000 0.997 236 N CA -0.220 52.856 53.050 0.044 0.000 0.918 236 N CB 1.534 40.045 38.487 0.040 0.000 1.122 236 N HN 0.504 nan 8.380 nan 0.000 0.510 237 V N 2.821 122.754 119.914 0.031 0.000 2.867 237 V HA -0.132 3.988 4.120 -0.000 0.000 0.260 237 V C 0.911 177.014 176.094 0.016 0.000 1.099 237 V CA 1.643 63.956 62.300 0.023 0.000 1.122 237 V CB -0.195 31.641 31.823 0.021 0.000 0.708 237 V HN 0.554 nan 8.190 nan 0.000 0.490 238 D N -0.117 120.292 120.400 0.016 0.000 2.219 238 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 238 D C 1.955 178.259 176.300 0.007 0.000 0.970 238 D CA 1.108 55.114 54.000 0.009 0.000 0.851 238 D CB -0.040 40.765 40.800 0.009 0.000 0.943 238 D HN 0.439 nan 8.370 nan 0.000 0.488 239 L N 0.469 121.701 121.223 0.016 0.000 2.313 239 L HA 0.054 4.394 4.340 -0.000 0.000 0.214 239 L C 0.989 177.862 176.870 0.005 0.000 1.119 239 L CA 0.179 55.030 54.840 0.018 0.000 0.809 239 L CB -0.046 42.040 42.059 0.044 0.000 0.933 239 L HN -0.105 nan 8.230 nan 0.000 0.449 240 I N 0.832 121.402 120.570 0.001 0.000 2.517 240 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 240 I C 0.772 176.859 176.117 -0.051 0.000 1.106 240 I CA 0.161 61.448 61.300 -0.022 0.000 1.402 240 I CB 0.640 38.636 38.000 -0.008 0.000 1.399 240 I HN 0.123 nan 8.210 nan 0.000 0.535 241 D N 4.779 125.110 120.400 -0.114 0.000 2.271 241 D HA 0.025 4.665 4.640 -0.000 0.000 0.206 241 D C 0.544 176.783 176.300 -0.100 0.000 0.967 241 D CA 1.007 54.928 54.000 -0.132 0.000 0.867 241 D CB 0.697 41.360 40.800 -0.228 0.000 0.960 241 D HN 0.620 nan 8.370 nan 0.000 0.509 242 E N 0.228 120.370 120.200 -0.097 0.000 2.381 242 E HA 0.247 4.596 4.350 -0.000 0.000 0.286 242 E C -1.779 174.864 176.600 0.072 0.000 0.960 242 E CA -0.371 56.045 56.400 0.027 0.000 0.793 242 E CB 2.451 32.238 29.700 0.146 0.000 1.225 242 E HN -0.304 nan 8.360 nan 0.000 0.420 243 V N 3.712 123.661 119.914 0.058 0.000 2.394 243 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 243 V C -0.247 175.876 176.094 0.048 0.000 1.031 243 V CA -0.609 61.717 62.300 0.044 0.000 0.881 243 V CB 1.479 33.310 31.823 0.013 0.000 0.982 243 V HN 0.452 nan 8.190 nan 0.000 0.451 244 V N 5.576 125.515 119.914 0.042 0.000 2.417 244 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 244 V C -0.111 175.969 176.094 -0.024 0.000 1.024 244 V CA -0.672 61.634 62.300 0.011 0.000 0.861 244 V CB 1.631 33.453 31.823 -0.001 0.000 0.985 244 V HN 0.910 nan 8.190 nan 0.000 0.436 245 Q N 3.031 122.811 119.800 -0.034 0.000 2.241 245 Q HA 0.720 5.060 4.340 -0.000 0.000 0.254 245 Q C -0.712 175.253 176.000 -0.060 0.000 0.917 245 Q CA -0.596 55.176 55.803 -0.052 0.000 0.919 245 Q CB 2.366 31.077 28.738 -0.046 0.000 1.237 245 Q HN 0.751 nan 8.270 nan 0.000 0.434 246 V N -1.195 118.675 119.914 -0.074 0.000 2.789 246 V HA 0.705 4.824 4.120 -0.000 0.000 0.311 246 V C -0.095 175.954 176.094 -0.075 0.000 1.073 246 V CA -1.004 61.252 62.300 -0.073 0.000 0.921 246 V CB 1.689 33.463 31.823 -0.081 0.000 1.009 246 V HN 0.856 nan 8.190 nan 0.000 0.426 247 S N 2.469 118.132 115.700 -0.062 0.000 2.645 247 S HA 0.358 4.828 4.470 -0.000 0.000 0.266 247 S C 1.096 175.665 174.600 -0.051 0.000 1.258 247 S CA 0.240 58.409 58.200 -0.052 0.000 0.990 247 S CB 1.259 64.434 63.200 -0.041 0.000 0.967 247 S HN 0.938 nan 8.310 nan 0.000 0.556 248 S N 0.972 116.654 115.700 -0.031 0.000 2.368 248 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 248 S C 1.375 175.946 174.600 -0.049 0.000 1.030 248 S CA 1.369 59.555 58.200 -0.024 0.000 0.999 248 S CB -0.645 62.559 63.200 0.007 0.000 0.844 248 S HN 0.782 nan 8.310 nan 0.000 0.459 249 D N 1.257 121.630 120.400 -0.044 0.000 2.117 249 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 249 D C 1.978 178.239 176.300 -0.064 0.000 0.987 249 D CA 0.921 54.890 54.000 -0.053 0.000 0.829 249 D CB -0.332 40.443 40.800 -0.042 0.000 0.961 249 D HN 0.510 nan 8.370 nan 0.000 0.460 250 E N 0.573 120.736 120.200 -0.062 0.000 2.038 250 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 250 E C 2.233 178.781 176.600 -0.087 0.000 1.000 250 E CA 1.143 57.501 56.400 -0.069 0.000 0.803 250 E CB 0.002 29.662 29.700 -0.067 0.000 0.750 250 E HN 0.096 nan 8.360 nan 0.000 0.448 251 S N 0.851 116.494 115.700 -0.095 0.000 2.368 251 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 251 S C 2.079 176.592 174.600 -0.146 0.000 1.030 251 S CA 0.891 59.018 58.200 -0.122 0.000 0.999 251 S CB -0.214 62.916 63.200 -0.117 0.000 0.844 251 S HN 0.199 nan 8.310 nan 0.000 0.459 252 I N 1.497 121.987 120.570 -0.134 0.000 2.226 252 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 252 I C 2.408 178.433 176.117 -0.153 0.000 1.100 252 I CA 1.500 62.704 61.300 -0.159 0.000 1.374 252 I CB -0.391 37.529 38.000 -0.134 0.000 1.057 252 I HN 0.251 nan 8.210 nan 0.000 0.413 253 D N 0.659 120.989 120.400 -0.116 0.000 2.097 253 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 253 D C 2.101 178.340 176.300 -0.102 0.000 0.989 253 D CA 1.319 55.259 54.000 -0.099 0.000 0.827 253 D CB 0.029 40.785 40.800 -0.074 0.000 0.966 253 D HN 0.053 nan 8.370 nan 0.000 0.456 254 M N 0.467 120.003 119.600 -0.107 0.000 2.117 254 M HA 0.033 4.513 4.480 -0.000 0.000 0.262 254 M C 1.936 178.157 176.300 -0.132 0.000 1.065 254 M CA 1.707 56.945 55.300 -0.103 0.000 1.114 254 M CB -0.758 31.779 32.600 -0.105 0.000 1.361 254 M HN 0.085 nan 8.290 nan 0.000 0.408 255 A N 0.109 122.820 122.820 -0.181 0.000 1.908 255 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 255 A C 2.290 179.762 177.584 -0.185 0.000 1.181 255 A CA 2.134 54.039 52.037 -0.221 0.000 0.627 255 A CB -0.673 18.164 19.000 -0.272 0.000 0.818 255 A HN 0.612 nan 8.150 nan 0.000 0.445 256 R N -1.111 119.282 120.500 -0.178 0.000 2.075 256 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 256 R C 2.380 178.631 176.300 -0.080 0.000 1.126 256 R CA 1.259 57.272 56.100 -0.145 0.000 0.963 256 R CB -0.250 29.966 30.300 -0.141 0.000 0.858 256 R HN 0.496 nan 8.270 nan 0.000 0.435 257 Q N 0.704 120.463 119.800 -0.068 0.000 2.167 257 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 257 Q C 2.228 178.222 176.000 -0.011 0.000 0.970 257 Q CA 1.194 56.977 55.803 -0.034 0.000 0.855 257 Q CB -0.113 28.606 28.738 -0.031 0.000 0.911 257 Q HN 0.400 nan 8.270 nan 0.000 0.438 258 L N -0.129 121.083 121.223 -0.019 0.000 2.083 258 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 258 L C 2.349 179.245 176.870 0.042 0.000 1.083 258 L CA 1.092 55.950 54.840 0.030 0.000 0.752 258 L CB -0.497 41.571 42.059 0.016 0.000 0.899 258 L HN 0.118 nan 8.230 nan 0.000 0.433 259 A N -0.066 122.758 122.820 0.008 0.000 1.874 259 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 259 A C 2.208 179.813 177.584 0.034 0.000 1.189 259 A CA 0.969 53.022 52.037 0.027 0.000 0.615 259 A CB -0.568 18.436 19.000 0.007 0.000 0.830 259 A HN 0.300 nan 8.150 nan 0.000 0.443 260 L N -0.832 120.401 121.223 0.017 0.000 2.046 260 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 260 L C 2.442 179.328 176.870 0.026 0.000 1.077 260 L CA 1.773 56.624 54.840 0.020 0.000 0.747 260 L CB -0.298 41.765 42.059 0.006 0.000 0.896 260 L HN 0.347 nan 8.230 nan 0.000 0.432 261 K N -1.197 119.220 120.400 0.028 0.000 2.308 261 K HA 0.033 4.353 4.320 -0.000 0.000 0.197 261 K C 1.533 178.162 176.600 0.048 0.000 1.049 261 K CA 0.327 56.634 56.287 0.033 0.000 0.991 261 K CB 0.420 32.936 32.500 0.027 0.000 0.836 261 K HN 0.129 nan 8.250 nan 0.000 0.500 262 E N -0.361 119.878 120.200 0.064 0.000 2.473 262 E HA 0.081 4.431 4.350 -0.000 0.000 0.204 262 E C 0.858 177.511 176.600 0.088 0.000 0.994 262 E CA 0.486 56.936 56.400 0.082 0.000 0.945 262 E CB 1.126 30.894 29.700 0.113 0.000 0.990 262 E HN 0.377 nan 8.360 nan 0.000 0.493 263 G N 1.915 110.765 108.800 0.083 0.000 2.147 263 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 263 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 263 G C 0.072 175.048 174.900 0.127 0.000 1.005 263 G CA 0.237 45.393 45.100 0.092 0.000 0.713 263 G HN 0.203 nan 8.290 nan 0.000 0.515 264 L N 0.462 121.766 121.223 0.136 0.000 2.297 264 L HA 0.505 4.845 4.340 -0.000 0.000 0.277 264 L C 0.365 177.311 176.870 0.125 0.000 1.040 264 L CA -1.028 53.923 54.840 0.185 0.000 0.867 264 L CB 1.377 43.585 42.059 0.249 0.000 1.244 264 L HN 0.133 nan 8.230 nan 0.000 0.433 265 L N 6.200 127.483 121.223 0.100 0.000 2.363 265 L HA 0.339 4.679 4.340 -0.000 0.000 0.286 265 L C 0.019 176.794 176.870 -0.159 0.000 1.106 265 L CA 0.064 54.855 54.840 -0.083 0.000 0.859 265 L CB 0.663 42.574 42.059 -0.247 0.000 1.223 265 L HN 0.374 nan 8.230 nan 0.000 0.446 266 V N 2.216 122.079 119.914 -0.085 0.000 3.019 266 V HA 0.966 5.086 4.120 -0.000 0.000 0.317 266 V C 0.624 176.659 176.094 -0.099 0.000 1.094 266 V CA -0.315 61.948 62.300 -0.061 0.000 1.000 266 V CB 1.087 32.822 31.823 -0.146 0.000 1.060 266 V HN 0.676 nan 8.190 nan 0.000 0.443 267 G N -0.213 108.558 108.800 -0.049 0.000 2.634 267 G HA2 0.372 4.331 3.960 -0.000 0.000 0.255 267 G HA3 0.372 4.331 3.960 -0.000 0.000 0.255 267 G C 0.563 175.266 174.900 -0.330 0.000 1.205 267 G CA -0.036 44.939 45.100 -0.208 0.000 0.884 267 G HN 1.158 nan 8.290 nan 0.000 0.549 268 I N 0.185 120.496 120.570 -0.432 0.000 2.361 268 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 268 I C 2.768 178.731 176.117 -0.256 0.000 1.133 268 I CA 1.887 62.994 61.300 -0.322 0.000 1.413 268 I CB 0.043 37.866 38.000 -0.295 0.000 1.073 268 I HN 0.546 nan 8.210 nan 0.000 0.424 269 S N -0.646 114.912 115.700 -0.236 0.000 2.423 269 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 269 S C 1.949 176.435 174.600 -0.189 0.000 1.014 269 S CA 1.278 59.383 58.200 -0.158 0.000 0.965 269 S CB -0.407 62.738 63.200 -0.092 0.000 0.785 269 S HN 0.454 nan 8.310 nan 0.000 0.495 270 S N 1.619 117.149 115.700 -0.283 0.000 2.406 270 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 270 S C 2.090 176.329 174.600 -0.601 0.000 1.020 270 S CA 0.886 58.761 58.200 -0.540 0.000 0.965 270 S CB -0.922 61.813 63.200 -0.774 0.000 0.798 270 S HN 0.760 nan 8.310 nan 0.000 0.488 271 G N 1.428 109.983 108.800 -0.410 0.000 2.422 271 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.218 271 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.218 271 G C 1.543 176.319 174.900 -0.206 0.000 1.146 271 G CA 0.865 45.784 45.100 -0.301 0.000 0.769 271 G HN 0.554 nan 8.290 nan 0.000 0.547 272 A N 1.294 124.006 122.820 -0.179 0.000 1.877 272 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 272 A C 2.841 180.365 177.584 -0.099 0.000 1.186 272 A CA 2.327 54.289 52.037 -0.125 0.000 0.620 272 A CB -0.904 18.028 19.000 -0.113 0.000 0.822 272 A HN 0.787 nan 8.150 nan 0.000 0.443 273 A N -0.186 122.580 122.820 -0.091 0.000 1.902 273 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 273 A C 2.510 180.113 177.584 0.032 0.000 1.181 273 A CA 2.236 54.263 52.037 -0.017 0.000 0.623 273 A CB -1.029 18.006 19.000 0.057 0.000 0.818 273 A HN 1.070 nan 8.150 nan 0.000 0.443 274 A N -0.192 122.650 122.820 0.036 0.000 1.902 274 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 274 A C 2.522 180.104 177.584 -0.003 0.000 1.181 274 A CA 2.086 54.186 52.037 0.105 0.000 0.623 274 A CB -1.050 18.004 19.000 0.089 0.000 0.818 274 A HN 1.062 nan 8.150 nan 0.000 0.443 275 A N -0.087 122.700 122.820 -0.055 0.000 1.902 275 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 275 A C 2.520 180.048 177.584 -0.093 0.000 1.181 275 A CA 2.221 54.214 52.037 -0.073 0.000 0.623 275 A CB -1.064 17.887 19.000 -0.081 0.000 0.818 275 A HN 1.047 nan 8.150 nan 0.000 0.443 276 A N -0.120 122.643 122.820 -0.095 0.000 1.858 276 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 276 A C 2.546 180.008 177.584 -0.204 0.000 1.190 276 A CA 2.288 54.249 52.037 -0.127 0.000 0.617 276 A CB -1.147 17.794 19.000 -0.097 0.000 0.827 276 A HN 1.106 nan 8.150 nan 0.000 0.443 277 A N -0.474 122.240 122.820 -0.176 0.000 1.902 277 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 277 A C 1.966 179.344 177.584 -0.343 0.000 1.181 277 A CA 1.779 53.650 52.037 -0.277 0.000 0.623 277 A CB -0.581 18.367 19.000 -0.087 0.000 0.818 277 A HN 0.399 nan 8.150 nan 0.000 0.443 278 I N 0.145 120.604 120.570 -0.184 0.000 2.226 278 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 278 I C 2.305 178.302 176.117 -0.200 0.000 1.100 278 I CA 1.536 62.744 61.300 -0.154 0.000 1.374 278 I CB -0.456 37.499 38.000 -0.075 0.000 1.057 278 I HN 0.275 nan 8.210 nan 0.000 0.413 279 K N 0.054 120.333 120.400 -0.201 0.000 2.026 279 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 279 K C 2.124 178.569 176.600 -0.260 0.000 1.048 279 K CA 1.361 57.537 56.287 -0.186 0.000 0.929 279 K CB -0.434 31.972 32.500 -0.155 0.000 0.713 279 K HN 0.257 nan 8.250 nan 0.000 0.439 280 L N 0.558 121.525 121.223 -0.426 0.000 2.042 280 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 280 L C 2.483 178.994 176.870 -0.598 0.000 1.076 280 L CA 1.207 55.687 54.840 -0.600 0.000 0.749 280 L CB -0.572 40.843 42.059 -1.073 0.000 0.893 280 L HN 0.225 nan 8.230 nan 0.000 0.432 281 A N -0.937 121.481 122.820 -0.669 0.000 2.168 281 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 281 A C 2.079 179.600 177.584 -0.105 0.000 1.152 281 A CA 0.969 52.821 52.037 -0.308 0.000 0.716 281 A CB -0.275 18.609 19.000 -0.194 0.000 0.794 281 A HN 0.521 nan 8.150 nan 0.000 0.465 282 Q N -0.564 119.157 119.800 -0.132 0.000 2.392 282 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 282 Q C 0.051 176.026 176.000 -0.043 0.000 0.917 282 Q CA -0.117 55.645 55.803 -0.069 0.000 0.939 282 Q CB 0.278 28.972 28.738 -0.073 0.000 1.063 282 Q HN 0.527 nan 8.270 nan 0.000 0.516 283 R N 1.434 121.906 120.500 -0.046 0.000 2.370 283 R HA 0.043 4.383 4.340 -0.000 0.000 0.309 283 R C -1.868 174.445 176.300 0.022 0.000 1.059 283 R CA -1.393 54.701 56.100 -0.010 0.000 0.981 283 R CB 0.261 30.560 30.300 -0.002 0.000 0.972 283 R HN -0.041 nan 8.270 nan 0.000 0.437 284 P HA -0.291 nan 4.420 nan 0.000 0.217 284 P C 0.863 178.188 177.300 0.042 0.000 1.151 284 P CA 1.394 64.510 63.100 0.026 0.000 0.849 284 P CB 0.113 31.823 31.700 0.018 0.000 0.787 285 E N -0.936 119.294 120.200 0.049 0.000 2.331 285 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 285 E C 0.713 177.366 176.600 0.088 0.000 1.008 285 E CA 1.004 57.441 56.400 0.062 0.000 0.843 285 E CB -0.770 28.970 29.700 0.066 0.000 0.761 285 E HN 0.247 nan 8.360 nan 0.000 0.507 286 N N 0.972 119.740 118.700 0.114 0.000 2.251 286 N HA 0.184 4.924 4.740 -0.000 0.000 0.217 286 N C -0.464 175.135 175.510 0.148 0.000 1.124 286 N CA 0.429 53.585 53.050 0.177 0.000 0.843 286 N CB 0.937 39.628 38.487 0.340 0.000 1.024 286 N HN 0.217 nan 8.380 nan 0.000 0.501 287 A N -0.033 122.840 122.820 0.088 0.000 2.546 287 A HA 0.422 4.742 4.320 -0.000 0.000 0.243 287 A C 1.497 179.112 177.584 0.053 0.000 1.063 287 A CA 0.874 52.949 52.037 0.064 0.000 0.757 287 A CB -0.291 18.732 19.000 0.038 0.000 0.991 287 A HN 0.468 nan 8.150 nan 0.000 0.503 288 G N 1.786 110.614 108.800 0.047 0.000 2.234 288 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 288 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 288 G C 0.403 175.311 174.900 0.014 0.000 0.987 288 G CA 0.765 45.879 45.100 0.023 0.000 0.625 288 G HN 0.861 nan 8.290 nan 0.000 0.532 289 K N -0.147 120.266 120.400 0.023 0.000 2.202 289 K HA 0.542 4.862 4.320 -0.000 0.000 0.264 289 K C -0.252 176.284 176.600 -0.107 0.000 1.010 289 K CA -0.580 55.650 56.287 -0.096 0.000 0.940 289 K CB 1.344 33.711 32.500 -0.222 0.000 0.983 289 K HN 0.222 nan 8.250 nan 0.000 0.475 290 L N 3.460 124.558 121.223 -0.208 0.000 2.280 290 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 290 L C -1.522 175.221 176.870 -0.213 0.000 1.023 290 L CA -0.041 54.756 54.840 -0.072 0.000 0.819 290 L CB 0.241 42.303 42.059 0.004 0.000 1.212 290 L HN 0.360 nan 8.230 nan 0.000 0.420 291 F N 4.290 124.304 119.950 0.106 0.000 2.450 291 F HA 0.637 5.164 4.527 -0.000 0.000 0.332 291 F C 0.024 175.896 175.800 0.119 0.000 1.093 291 F CA -0.726 57.342 58.000 0.113 0.000 1.003 291 F CB 2.003 41.030 39.000 0.046 0.000 1.151 291 F HN 0.102 nan 8.300 nan 0.000 0.474 292 V N 2.883 123.002 119.914 0.343 0.000 2.409 292 V HA 0.738 4.858 4.120 -0.000 0.000 0.291 292 V C -0.336 175.923 176.094 0.276 0.000 1.020 292 V CA -0.782 61.683 62.300 0.275 0.000 0.848 292 V CB 1.291 33.296 31.823 0.303 0.000 0.990 292 V HN 0.882 nan 8.190 nan 0.000 0.430 293 A N 6.012 128.918 122.820 0.143 0.000 2.318 293 A HA 0.841 5.161 4.320 -0.000 0.000 0.324 293 A C -0.523 177.133 177.584 0.121 0.000 1.170 293 A CA -0.591 51.513 52.037 0.112 0.000 0.810 293 A CB 0.651 19.756 19.000 0.174 0.000 1.198 293 A HN 0.786 nan 8.150 nan 0.000 0.484 294 I N 2.175 122.822 120.570 0.129 0.000 2.416 294 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 294 I C -0.863 175.500 176.117 0.410 0.000 1.051 294 I CA 0.169 61.590 61.300 0.202 0.000 1.375 294 I CB 0.473 38.541 38.000 0.113 0.000 1.407 294 I HN 0.458 nan 8.210 nan 0.000 0.516 295 F N 8.587 128.576 119.950 0.065 0.000 2.293 295 F HA 0.362 4.889 4.527 -0.000 0.000 0.370 295 F C -1.576 174.278 175.800 0.090 0.000 1.090 295 F CA -2.788 55.251 58.000 0.066 0.000 1.133 295 F CB 0.608 39.655 39.000 0.079 0.000 1.360 295 F HN 0.319 nan 8.300 nan 0.000 0.489 296 P HA -0.122 nan 4.420 nan 0.000 0.216 296 P C -0.069 177.354 177.300 0.206 0.000 1.153 296 P CA 1.479 64.685 63.100 0.177 0.000 0.858 296 P CB 0.331 32.101 31.700 0.116 0.000 0.789 297 S N -3.667 112.170 115.700 0.228 0.000 2.596 297 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 297 S C -1.064 173.757 174.600 0.368 0.000 1.155 297 S CA -0.979 57.401 58.200 0.300 0.000 0.827 297 S CB 0.665 64.086 63.200 0.368 0.000 1.130 297 S HN -0.132 nan 8.310 nan 0.000 0.467 298 F N 1.748 121.815 119.950 0.194 0.000 2.418 298 F HA 0.612 5.139 4.527 -0.000 0.000 0.341 298 F C 1.497 177.457 175.800 0.267 0.000 1.120 298 F CA 0.015 58.121 58.000 0.176 0.000 1.232 298 F CB 1.045 40.107 39.000 0.102 0.000 1.175 298 F HN 0.867 nan 8.300 nan 0.000 0.569 299 G N 2.692 111.304 108.800 -0.312 0.000 2.484 299 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.218 299 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.218 299 G C 1.271 176.203 174.900 0.054 0.000 1.130 299 G CA 0.409 45.523 45.100 0.023 0.000 0.784 299 G HN 0.762 nan 8.290 nan 0.000 0.543 300 E N -0.035 119.994 120.200 -0.285 0.000 2.204 300 E HA -0.107 4.242 4.350 -0.000 0.000 0.195 300 E C 2.369 178.907 176.600 -0.104 0.000 0.990 300 E CA 0.295 56.616 56.400 -0.132 0.000 0.821 300 E CB -0.030 29.706 29.700 0.061 0.000 0.750 300 E HN 0.414 nan 8.360 nan 0.000 0.477 301 R N -0.476 119.923 120.500 -0.169 0.000 2.339 301 R HA -0.096 4.244 4.340 -0.000 0.000 0.199 301 R C 0.262 176.254 176.300 -0.514 0.000 1.018 301 R CA 0.716 56.584 56.100 -0.386 0.000 1.036 301 R CB 0.179 30.141 30.300 -0.563 0.000 0.899 301 R HN 0.175 nan 8.270 nan 0.000 0.473 302 Y N -0.787 119.567 120.300 0.090 0.000 2.696 302 Y HA 0.208 4.758 4.550 -0.000 0.000 0.260 302 Y C 1.024 177.038 175.900 0.190 0.000 1.165 302 Y CA -0.508 57.685 58.100 0.156 0.000 1.189 302 Y CB 0.283 38.866 38.460 0.205 0.000 1.180 302 Y HN -0.054 nan 8.280 nan 0.000 0.538 303 L N -0.068 121.147 121.223 -0.014 0.000 2.129 303 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 303 L C 2.215 179.077 176.870 -0.013 0.000 1.087 303 L CA 2.029 56.686 54.840 -0.306 0.000 0.757 303 L CB -0.314 41.521 42.059 -0.374 0.000 0.896 303 L HN 0.384 nan 8.230 nan 0.000 0.434 304 S N -2.353 113.384 115.700 0.061 0.000 2.558 304 S HA -0.004 4.466 4.470 -0.000 0.000 0.217 304 S C 1.042 175.718 174.600 0.127 0.000 0.975 304 S CA 0.105 58.351 58.200 0.076 0.000 0.912 304 S CB -0.673 62.554 63.200 0.044 0.000 0.776 304 S HN 0.502 nan 8.310 nan 0.000 0.526 305 T N -1.349 113.327 114.554 0.202 0.000 2.770 305 T HA 0.421 4.771 4.350 -0.000 0.000 0.281 305 T C 1.165 175.947 174.700 0.137 0.000 0.981 305 T CA -0.110 62.089 62.100 0.165 0.000 0.955 305 T CB 0.974 69.953 68.868 0.185 0.000 1.060 305 T HN 0.028 nan 8.240 nan 0.000 0.531 306 V N 1.100 121.050 119.914 0.059 0.000 2.828 306 V HA -0.068 4.052 4.120 -0.000 0.000 0.260 306 V C 2.232 178.307 176.094 -0.031 0.000 1.101 306 V CA 1.788 64.098 62.300 0.016 0.000 1.123 306 V CB -1.137 30.678 31.823 -0.014 0.000 0.704 306 V HN 0.812 nan 8.190 nan 0.000 0.493 307 L N -0.065 121.118 121.223 -0.068 0.000 2.079 307 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 307 L C 1.570 178.166 176.870 -0.457 0.000 1.081 307 L CA 2.257 56.917 54.840 -0.301 0.000 0.752 307 L CB -0.654 41.157 42.059 -0.414 0.000 0.896 307 L HN 0.399 nan 8.230 nan 0.000 0.433 308 F N -1.304 118.639 119.950 -0.011 0.000 2.654 308 F HA 0.194 4.721 4.527 0.000 0.000 0.303 308 F C 1.710 177.506 175.800 -0.007 0.000 1.099 308 F CA -0.443 57.551 58.000 -0.010 0.000 1.270 308 F CB -0.340 38.658 39.000 -0.003 0.000 1.024 308 F HN -0.007 nan 8.300 nan 0.000 0.548 309 D N 1.218 121.682 120.400 0.106 0.000 2.116 309 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 309 D C 2.386 178.718 176.300 0.053 0.000 0.998 309 D CA 1.717 55.758 54.000 0.069 0.000 0.836 309 D CB -0.285 40.534 40.800 0.031 0.000 0.951 309 D HN 0.276 nan 8.370 nan 0.000 0.449 310 A N 0.453 123.290 122.820 0.029 0.000 1.851 310 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 310 A C 2.393 180.002 177.584 0.041 0.000 1.195 310 A CA 3.203 55.252 52.037 0.020 0.000 0.622 310 A CB -1.261 17.737 19.000 -0.004 0.000 0.831 310 A HN 0.414 nan 8.150 nan 0.000 0.444 311 T N -2.422 112.173 114.554 0.068 0.000 2.915 311 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 311 T C 1.948 176.699 174.700 0.085 0.000 1.071 311 T CA 1.394 63.546 62.100 0.087 0.000 1.132 311 T CB -0.320 68.633 68.868 0.142 0.000 0.878 311 T HN 0.491 nan 8.240 nan 0.000 0.479 312 R N 1.980 122.540 120.500 0.100 0.000 2.066 312 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 312 R C 2.645 178.971 176.300 0.043 0.000 1.131 312 R CA 1.741 57.883 56.100 0.070 0.000 0.955 312 R CB -0.181 30.168 30.300 0.081 0.000 0.851 312 R HN 0.699 nan 8.270 nan 0.000 0.432 313 K N 0.058 120.482 120.400 0.039 0.000 2.097 313 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 313 K C 1.894 178.507 176.600 0.022 0.000 1.050 313 K CA 1.735 58.037 56.287 0.026 0.000 0.938 313 K CB -0.265 32.247 32.500 0.021 0.000 0.718 313 K HN 0.263 nan 8.250 nan 0.000 0.442 314 E N 1.202 121.417 120.200 0.025 0.000 2.077 314 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 314 E C 2.016 178.629 176.600 0.022 0.000 0.989 314 E CA 1.134 57.547 56.400 0.021 0.000 0.800 314 E CB -0.153 29.561 29.700 0.024 0.000 0.746 314 E HN 0.446 nan 8.360 nan 0.000 0.452 315 A N 0.974 123.810 122.820 0.026 0.000 1.873 315 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 315 A C 1.995 179.591 177.584 0.020 0.000 1.186 315 A CA 1.644 53.695 52.037 0.023 0.000 0.616 315 A CB -0.544 18.469 19.000 0.022 0.000 0.823 315 A HN 0.340 nan 8.150 nan 0.000 0.442 316 E N -0.618 119.593 120.200 0.019 0.000 2.204 316 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 316 E C 1.619 178.228 176.600 0.014 0.000 0.989 316 E CA 0.763 57.172 56.400 0.016 0.000 0.824 316 E CB -0.130 29.579 29.700 0.015 0.000 0.756 316 E HN 0.583 nan 8.360 nan 0.000 0.477 317 A N 0.651 123.478 122.820 0.012 0.000 2.337 317 A HA 0.175 4.495 4.320 -0.000 0.000 0.227 317 A C 0.667 178.252 177.584 0.002 0.000 1.259 317 A CA -0.297 51.744 52.037 0.006 0.000 0.870 317 A CB -0.428 18.574 19.000 0.004 0.000 0.927 317 A HN 0.235 nan 8.150 nan 0.000 0.497 318 M N -0.130 119.475 119.600 0.009 0.000 2.423 318 M HA 0.633 5.113 4.480 -0.000 0.000 0.335 318 M C -0.280 176.025 176.300 0.009 0.000 1.177 318 M CA -0.361 54.943 55.300 0.007 0.000 1.038 318 M CB 1.407 34.017 32.600 0.017 0.000 1.641 318 M HN 0.116 nan 8.290 nan 0.000 0.455 319 T N -0.260 114.284 114.554 -0.017 0.000 2.932 319 T HA 0.685 5.035 4.350 -0.000 0.000 0.289 319 T C -0.248 174.442 174.700 -0.017 0.000 1.039 319 T CA -0.839 61.232 62.100 -0.048 0.000 1.024 319 T CB 1.205 69.976 68.868 -0.162 0.000 1.090 319 T HN 0.609 nan 8.240 nan 0.000 0.496 320 F N -0.049 119.902 119.950 0.002 0.000 2.459 320 F HA 0.578 5.105 4.527 -0.000 0.000 0.346 320 F C 0.339 176.140 175.800 0.002 0.000 1.128 320 F CA -1.144 56.857 58.000 0.002 0.000 1.268 320 F CB 0.344 39.344 39.000 0.001 0.000 1.161 320 F HN 0.813 nan 8.300 nan 0.000 0.583 321 E N 2.867 123.225 120.200 0.263 0.000 2.133 321 E HA 0.581 4.931 4.350 -0.000 0.000 0.274 321 E C -0.697 176.065 176.600 0.270 0.000 0.930 321 E CA -0.986 55.504 56.400 0.150 0.000 0.770 321 E CB 1.339 31.087 29.700 0.081 0.000 1.104 321 E HN 1.011 nan 8.360 nan 0.000 0.403 322 A N 0.000 122.964 122.820 0.239 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 52.172 52.037 0.225 0.000 0.836 322 A CB 0.000 19.137 19.000 0.229 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486