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 1nw4_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.515 175.510 0.009 0.000 1.280 3 N CA 0.000 53.054 53.050 0.007 0.000 0.885 3 N CB 0.000 38.490 38.487 0.006 0.000 1.341 4 L N 1.546 122.773 121.223 0.007 0.000 2.357 4 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 4 L C 0.649 177.522 176.870 0.006 0.000 1.080 4 L CA -0.878 53.967 54.840 0.009 0.000 0.803 4 L CB 0.823 42.887 42.059 0.008 0.000 1.174 4 L HN 0.287 nan 8.230 nan 0.000 0.443 5 L N 2.134 123.363 121.223 0.010 0.000 2.483 5 L HA 0.123 4.463 4.340 -0.000 0.000 0.276 5 L C 1.636 178.511 176.870 0.008 0.000 1.213 5 L CA -0.141 54.707 54.840 0.012 0.000 0.843 5 L CB 0.258 42.322 42.059 0.009 0.000 1.107 5 L HN 0.677 nan 8.230 nan 0.000 0.487 6 R N 0.680 121.194 120.500 0.024 0.000 2.103 6 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 6 R C 1.492 177.686 176.300 -0.177 0.000 1.142 6 R CA 1.827 57.903 56.100 -0.040 0.000 0.960 6 R CB -0.173 30.140 30.300 0.021 0.000 0.858 6 R HN 0.661 nan 8.270 nan 0.000 0.439 7 H N -1.138 117.860 119.070 -0.119 0.000 2.430 7 H HA 0.161 4.717 4.556 -0.000 0.000 0.297 7 H C 1.889 177.135 175.328 -0.138 0.000 1.016 7 H CA 0.385 56.334 56.048 -0.165 0.000 1.294 7 H CB -0.043 29.456 29.762 -0.438 0.000 1.465 7 H HN -0.039 nan 8.280 nan 0.000 0.547 8 L N 0.454 121.645 121.223 -0.054 0.000 2.201 8 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 8 L C 0.430 177.338 176.870 0.062 0.000 1.105 8 L CA 0.791 55.636 54.840 0.009 0.000 0.775 8 L CB -0.169 41.884 42.059 -0.011 0.000 0.913 8 L HN 0.222 nan 8.230 nan 0.000 0.440 9 K N 0.634 121.055 120.400 0.034 0.000 3.160 9 K HA -0.179 4.141 4.320 -0.000 0.000 0.280 9 K C -0.214 176.409 176.600 0.038 0.000 1.154 9 K CA 1.006 57.312 56.287 0.032 0.000 0.822 9 K CB -2.300 30.227 32.500 0.044 0.000 1.239 9 K HN 0.583 nan 8.250 nan 0.000 0.489 10 I N -2.686 117.905 120.570 0.035 0.000 2.797 10 I HA 0.528 4.697 4.170 -0.000 0.000 0.307 10 I C 0.839 176.972 176.117 0.026 0.000 1.033 10 I CA -0.983 60.338 61.300 0.035 0.000 1.071 10 I CB 2.137 40.161 38.000 0.041 0.000 1.255 10 I HN 0.062 nan 8.210 nan 0.000 0.445 11 S N 2.557 118.272 115.700 0.025 0.000 2.645 11 S HA 0.257 4.727 4.470 -0.000 0.000 0.266 11 S C 0.886 175.499 174.600 0.021 0.000 1.258 11 S CA -0.404 57.808 58.200 0.021 0.000 0.990 11 S CB 1.642 64.854 63.200 0.020 0.000 0.967 11 S HN 0.923 nan 8.310 nan 0.000 0.556 12 K N 0.858 121.270 120.400 0.019 0.000 2.026 12 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 12 K C 1.656 178.269 176.600 0.022 0.000 1.048 12 K CA 1.734 58.032 56.287 0.019 0.000 0.929 12 K CB -0.367 32.143 32.500 0.017 0.000 0.713 12 K HN 0.832 nan 8.250 nan 0.000 0.439 13 E N 0.546 120.759 120.200 0.022 0.000 2.515 13 E HA -0.181 4.169 4.350 -0.000 0.000 0.201 13 E C 0.986 177.603 176.600 0.028 0.000 1.071 13 E CA 0.828 57.243 56.400 0.025 0.000 0.880 13 E CB 0.002 29.716 29.700 0.023 0.000 0.828 13 E HN 0.538 nan 8.360 nan 0.000 0.540 14 Q N 0.280 120.097 119.800 0.028 0.000 2.356 14 Q HA 0.267 4.607 4.340 -0.000 0.000 0.205 14 Q C 0.432 176.452 176.000 0.032 0.000 0.901 14 Q CA -0.033 55.789 55.803 0.031 0.000 0.938 14 Q CB 0.621 29.378 28.738 0.032 0.000 1.081 14 Q HN 0.301 nan 8.270 nan 0.000 0.517 15 I N 2.369 122.957 120.570 0.030 0.000 2.352 15 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 15 I C 0.635 176.769 176.117 0.029 0.000 1.036 15 I CA -0.399 60.919 61.300 0.029 0.000 1.336 15 I CB 1.158 39.172 38.000 0.023 0.000 1.407 15 I HN 0.004 nan 8.210 nan 0.000 0.497 16 T N 3.684 118.260 114.554 0.035 0.000 2.874 16 T HA 0.289 4.639 4.350 -0.000 0.000 0.281 16 T C -1.432 173.268 174.700 0.001 0.000 0.994 16 T CA -1.706 60.419 62.100 0.041 0.000 1.015 16 T CB 1.358 70.274 68.868 0.080 0.000 1.028 16 T HN 0.406 nan 8.240 nan 0.000 0.523 17 P HA -0.003 nan 4.420 nan 0.000 0.218 17 P C 0.195 177.341 177.300 -0.256 0.000 1.149 17 P CA 0.525 63.529 63.100 -0.161 0.000 0.817 17 P CB 0.012 31.608 31.700 -0.172 0.000 0.785 18 V N 0.763 120.592 119.914 -0.143 0.000 2.513 18 V HA 0.326 4.446 4.120 -0.000 0.000 0.299 18 V C 0.096 176.174 176.094 -0.027 0.000 1.035 18 V CA -0.709 61.502 62.300 -0.148 0.000 0.889 18 V CB 2.401 34.134 31.823 -0.151 0.000 0.988 18 V HN -0.252 nan 8.190 nan 0.000 0.440 19 V N 5.440 125.314 119.914 -0.067 0.000 2.686 19 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 19 V C -0.796 175.277 176.094 -0.035 0.000 1.065 19 V CA -0.610 61.692 62.300 0.003 0.000 0.894 19 V CB 1.960 33.790 31.823 0.012 0.000 1.004 19 V HN 0.681 nan 8.190 nan 0.000 0.424 20 L N 7.062 128.296 121.223 0.019 0.000 2.272 20 L HA 0.789 5.129 4.340 -0.000 0.000 0.289 20 L C -0.304 176.590 176.870 0.041 0.000 1.032 20 L CA -0.086 54.747 54.840 -0.011 0.000 0.810 20 L CB 1.579 43.634 42.059 -0.007 0.000 1.205 20 L HN 0.602 nan 8.230 nan 0.000 0.422 21 V N 4.720 124.669 119.914 0.057 0.000 2.555 21 V HA 0.908 5.027 4.120 -0.000 0.000 0.302 21 V C -0.339 175.801 176.094 0.076 0.000 1.038 21 V CA -0.465 61.915 62.300 0.133 0.000 0.887 21 V CB 1.386 33.419 31.823 0.351 0.000 0.991 21 V HN 0.729 nan 8.190 nan 0.000 0.434 22 V N 1.597 121.454 119.914 -0.094 0.000 3.074 22 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 22 V C 1.011 176.698 176.094 -0.678 0.000 1.117 22 V CA 0.247 62.413 62.300 -0.223 0.000 1.014 22 V CB 1.462 33.205 31.823 -0.133 0.000 1.057 22 V HN 1.006 nan 8.190 nan 0.000 0.438 23 G N -0.142 108.309 108.800 -0.582 0.000 2.411 23 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.213 23 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.213 23 G C 0.394 175.138 174.900 -0.260 0.000 1.166 23 G CA 0.715 45.474 45.100 -0.568 0.000 0.802 23 G HN 0.795 nan 8.290 nan 0.000 0.533 24 D N 0.768 121.065 120.400 -0.170 0.000 2.295 24 D HA 0.201 4.841 4.640 -0.000 0.000 0.248 24 D C -1.177 175.045 176.300 -0.130 0.000 1.154 24 D CA -2.219 51.710 54.000 -0.117 0.000 0.857 24 D CB 2.187 42.937 40.800 -0.084 0.000 1.117 24 D HN 0.033 nan 8.370 nan 0.000 0.468 25 P HA -0.059 nan 4.420 nan 0.000 0.225 25 P C 1.169 178.348 177.300 -0.203 0.000 1.148 25 P CA 0.547 63.547 63.100 -0.165 0.000 0.779 25 P CB 0.299 31.939 31.700 -0.101 0.000 0.780 26 G N 0.349 109.070 108.800 -0.132 0.000 2.464 26 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 26 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 26 G C 1.874 176.699 174.900 -0.125 0.000 1.138 26 G CA 0.190 45.218 45.100 -0.120 0.000 0.793 26 G HN 0.188 nan 8.290 nan 0.000 0.539 27 R N 0.488 120.916 120.500 -0.119 0.000 2.115 27 R HA 0.026 4.366 4.340 -0.000 0.000 0.230 27 R C 2.437 178.658 176.300 -0.131 0.000 1.111 27 R CA 1.107 57.140 56.100 -0.111 0.000 0.976 27 R CB -0.816 29.423 30.300 -0.102 0.000 0.870 27 R HN 0.196 nan 8.270 nan 0.000 0.445 28 V N 1.126 120.948 119.914 -0.154 0.000 2.490 28 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 28 V C 1.472 177.441 176.094 -0.207 0.000 1.061 28 V CA 2.100 64.300 62.300 -0.166 0.000 1.064 28 V CB -0.475 31.244 31.823 -0.174 0.000 0.670 28 V HN 0.336 nan 8.190 nan 0.000 0.461 29 D N 0.202 120.473 120.400 -0.215 0.000 2.137 29 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 29 D C 2.165 178.337 176.300 -0.213 0.000 0.970 29 D CA 0.957 54.814 54.000 -0.239 0.000 0.837 29 D CB -0.127 40.556 40.800 -0.194 0.000 0.981 29 D HN 0.427 nan 8.370 nan 0.000 0.475 30 K N 0.169 120.476 120.400 -0.155 0.000 2.439 30 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 30 K C 1.919 178.444 176.600 -0.123 0.000 1.041 30 K CA 0.380 56.595 56.287 -0.121 0.000 0.970 30 K CB 0.427 32.873 32.500 -0.089 0.000 0.773 30 K HN 0.207 nan 8.250 nan 0.000 0.479 31 I N 1.169 121.650 120.570 -0.148 0.000 2.729 31 I HA -0.170 4.000 4.170 -0.000 0.000 0.256 31 I C 2.191 178.206 176.117 -0.170 0.000 1.115 31 I CA 0.483 61.700 61.300 -0.139 0.000 1.446 31 I CB -0.078 37.851 38.000 -0.119 0.000 1.176 31 I HN 0.065 nan 8.210 nan 0.000 0.446 32 K N 1.856 122.107 120.400 -0.247 0.000 2.160 32 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 32 K C 1.771 178.208 176.600 -0.272 0.000 1.047 32 K CA 2.009 58.096 56.287 -0.334 0.000 0.930 32 K CB -0.823 31.280 32.500 -0.661 0.000 0.720 32 K HN 0.382 nan 8.250 nan 0.000 0.450 33 V N -1.204 118.561 119.914 -0.248 0.000 3.041 33 V HA -0.030 4.090 4.120 -0.000 0.000 0.260 33 V C 1.917 178.009 176.094 -0.003 0.000 1.105 33 V CA 0.716 62.969 62.300 -0.078 0.000 1.125 33 V CB -0.056 31.722 31.823 -0.075 0.000 0.730 33 V HN 0.152 nan 8.190 nan 0.000 0.479 34 V N -0.146 119.744 119.914 -0.041 0.000 3.461 34 V HA 0.082 4.202 4.120 -0.000 0.000 0.267 34 V C 1.378 177.482 176.094 0.017 0.000 1.186 34 V CA 0.454 62.745 62.300 -0.015 0.000 1.154 34 V CB -0.935 30.853 31.823 -0.057 0.000 0.802 34 V HN 0.641 nan 8.190 nan 0.000 0.474 35 C N 0.472 119.787 119.300 0.025 0.000 2.345 35 C HA 0.248 4.708 4.460 -0.000 0.000 0.369 35 C C 1.965 177.072 174.990 0.196 0.000 1.273 35 C CA -0.641 58.448 59.018 0.118 0.000 2.310 35 C CB 0.995 28.755 27.740 0.035 0.000 2.219 35 C HN 0.474 nan 8.230 nan 0.000 0.587 36 D N 0.699 121.245 120.400 0.245 0.000 2.104 36 D HA -0.052 4.588 4.640 -0.000 0.000 0.194 36 D C 0.952 177.342 176.300 0.150 0.000 0.994 36 D CA 1.898 55.999 54.000 0.169 0.000 0.830 36 D CB -0.141 40.740 40.800 0.135 0.000 0.959 36 D HN 0.735 nan 8.370 nan 0.000 0.452 37 S N -1.668 114.154 115.700 0.203 0.000 2.688 37 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 37 S C -1.187 173.621 174.600 0.346 0.000 1.175 37 S CA -1.021 57.297 58.200 0.197 0.000 0.818 37 S CB 2.144 65.389 63.200 0.075 0.000 1.157 37 S HN 0.330 nan 8.310 nan 0.000 0.482 38 Y N -2.527 117.890 120.300 0.195 0.000 2.713 38 Y HA 0.807 5.357 4.550 -0.000 0.000 0.335 38 Y C -2.174 173.768 175.900 0.069 0.000 1.222 38 Y CA -1.404 56.719 58.100 0.039 0.000 1.061 38 Y CB 0.838 39.263 38.460 -0.060 0.000 1.314 38 Y HN 0.619 nan 8.280 nan 0.000 0.453 39 V N 2.466 122.485 119.914 0.174 0.000 2.509 39 V HA 0.258 4.378 4.120 -0.000 0.000 0.289 39 V C -1.338 174.857 176.094 0.168 0.000 1.026 39 V CA -0.843 61.520 62.300 0.105 0.000 0.872 39 V CB 1.354 33.233 31.823 0.093 0.000 1.017 39 V HN 0.762 nan 8.190 nan 0.000 0.436 40 D N 4.377 124.904 120.400 0.211 0.000 2.401 40 D HA 0.236 4.876 4.640 -0.000 0.000 0.254 40 D C 0.876 177.230 176.300 0.090 0.000 1.192 40 D CA 0.228 54.318 54.000 0.150 0.000 0.885 40 D CB 1.827 42.721 40.800 0.156 0.000 1.147 40 D HN 0.353 nan 8.370 nan 0.000 0.478 41 L N 1.065 122.330 121.223 0.070 0.000 2.262 41 L HA 0.342 4.682 4.340 -0.000 0.000 0.197 41 L C 1.027 177.942 176.870 0.075 0.000 1.073 41 L CA 0.462 55.339 54.840 0.063 0.000 0.800 41 L CB -0.054 42.036 42.059 0.052 0.000 0.987 41 L HN 0.423 nan 8.230 nan 0.000 0.470 42 A N -1.706 121.169 122.820 0.092 0.000 2.540 42 A HA 0.546 4.866 4.320 -0.000 0.000 0.291 42 A C -2.103 175.610 177.584 0.215 0.000 1.083 42 A CA -0.318 51.798 52.037 0.131 0.000 0.650 42 A CB 1.043 20.110 19.000 0.111 0.000 1.292 42 A HN 0.121 nan 8.150 nan 0.000 0.435 43 Y N 1.251 121.582 120.300 0.052 0.000 2.301 43 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 43 Y C -1.032 174.905 175.900 0.060 0.000 1.158 43 Y CA -0.421 57.712 58.100 0.055 0.000 1.266 43 Y CB 0.926 39.404 38.460 0.031 0.000 1.153 43 Y HN 0.886 nan 8.280 nan 0.000 0.453 44 N N 5.883 124.712 118.700 0.216 0.000 2.296 44 N HA 0.543 5.283 4.740 -0.000 0.000 0.294 44 N C -0.427 175.141 175.510 0.096 0.000 1.033 44 N CA -0.190 52.894 53.050 0.057 0.000 0.839 44 N CB 1.301 39.856 38.487 0.112 0.000 1.395 44 N HN 0.895 nan 8.380 nan 0.000 0.479 45 R N 0.128 120.586 120.500 -0.071 0.000 3.895 45 R HA -0.227 4.113 4.340 -0.000 0.000 0.431 45 R C 0.423 176.653 176.300 -0.117 0.000 0.241 45 R CA 2.014 58.070 56.100 -0.073 0.000 1.369 45 R CB -0.882 29.455 30.300 0.060 0.000 1.017 45 R HN 0.795 nan 8.270 nan 0.000 0.556 46 E N 1.631 121.667 120.200 -0.274 0.000 2.445 46 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 46 E C -0.463 175.993 176.600 -0.241 0.000 1.069 46 E CA 0.676 56.931 56.400 -0.240 0.000 0.871 46 E CB 0.128 29.615 29.700 -0.355 0.000 0.991 46 E HN 0.491 nan 8.360 nan 0.000 0.481 47 Y N 1.752 122.178 120.300 0.209 0.000 2.504 47 Y HA 0.348 4.898 4.550 0.000 0.000 0.339 47 Y C 0.268 176.314 175.900 0.244 0.000 0.974 47 Y CA -0.791 57.413 58.100 0.175 0.000 1.232 47 Y CB 1.042 39.585 38.460 0.137 0.000 1.108 47 Y HN -0.174 nan 8.280 nan 0.000 0.509 48 K N 2.347 122.865 120.400 0.197 0.000 2.235 48 K HA 0.574 4.894 4.320 -0.000 0.000 0.266 48 K C -0.928 175.681 176.600 0.015 0.000 0.980 48 K CA -0.389 55.898 56.287 -0.001 0.000 0.849 48 K CB 0.877 33.066 32.500 -0.519 0.000 1.098 48 K HN 0.523 nan 8.250 nan 0.000 0.445 49 S N 2.446 118.177 115.700 0.051 0.000 2.454 49 S HA 0.521 4.991 4.470 -0.000 0.000 0.306 49 S C -1.170 173.439 174.600 0.015 0.000 1.100 49 S CA -0.737 57.489 58.200 0.042 0.000 1.087 49 S CB 1.683 64.926 63.200 0.072 0.000 1.019 49 S HN 0.378 nan 8.310 nan 0.000 0.480 50 V N 2.626 122.536 119.914 -0.006 0.000 2.686 50 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 50 V C -0.279 175.790 176.094 -0.041 0.000 1.065 50 V CA -0.847 61.446 62.300 -0.012 0.000 0.894 50 V CB 1.996 33.785 31.823 -0.056 0.000 1.004 50 V HN 0.891 nan 8.190 nan 0.000 0.424 51 E N 2.895 123.062 120.200 -0.055 0.000 2.152 51 E HA 0.311 4.661 4.350 -0.000 0.000 0.285 51 E C -0.930 175.441 176.600 -0.382 0.000 1.043 51 E CA -0.343 55.949 56.400 -0.179 0.000 0.839 51 E CB 0.793 30.408 29.700 -0.141 0.000 1.069 51 E HN 0.777 nan 8.360 nan 0.000 0.399 52 C N 4.722 123.719 119.300 -0.505 0.000 2.370 52 C HA 0.404 4.864 4.460 -0.000 0.000 0.354 52 C C -0.391 174.062 174.990 -0.893 0.000 1.218 52 C CA -0.716 57.932 59.018 -0.617 0.000 2.154 52 C CB 0.255 27.659 27.740 -0.561 0.000 2.391 52 C HN 0.704 nan 8.230 nan 0.000 0.540 53 H N 1.836 120.778 119.070 -0.213 0.000 2.646 53 H HA 0.424 4.980 4.556 -0.000 0.000 0.328 53 H C -1.285 174.048 175.328 0.009 0.000 0.998 53 H CA -0.140 55.829 56.048 -0.132 0.000 1.225 53 H CB 1.237 30.969 29.762 -0.050 0.000 1.457 53 H HN 0.726 nan 8.280 nan 0.000 0.505 54 Y N 2.225 122.492 120.300 -0.055 0.000 2.401 54 Y HA 0.152 4.703 4.550 0.000 0.000 0.330 54 Y C -0.063 175.902 175.900 0.107 0.000 1.071 54 Y CA -1.224 56.904 58.100 0.047 0.000 1.049 54 Y CB 0.899 39.420 38.460 0.102 0.000 1.239 54 Y HN 0.674 nan 8.280 nan 0.000 0.437 55 K N 4.519 124.762 120.400 -0.262 0.000 3.077 55 K HA -0.221 4.099 4.320 -0.000 0.000 0.264 55 K C 0.925 177.491 176.600 -0.058 0.000 1.008 55 K CA 1.056 57.196 56.287 -0.244 0.000 0.740 55 K CB -1.585 30.687 32.500 -0.381 0.000 1.273 55 K HN 1.462 nan 8.250 nan 0.000 0.477 56 G N -0.812 107.985 108.800 -0.005 0.000 2.189 56 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 56 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 56 G C 0.068 175.009 174.900 0.068 0.000 0.975 56 G CA 0.859 45.972 45.100 0.022 0.000 0.644 56 G HN 0.336 nan 8.290 nan 0.000 0.537 57 Q N -0.186 119.682 119.800 0.113 0.000 2.215 57 Q HA 0.629 4.969 4.340 -0.000 0.000 0.256 57 Q C 0.014 176.104 176.000 0.149 0.000 0.972 57 Q CA -0.492 55.416 55.803 0.176 0.000 0.889 57 Q CB 1.773 30.674 28.738 0.273 0.000 1.281 57 Q HN 0.474 nan 8.270 nan 0.000 0.456 58 K N 1.403 121.899 120.400 0.160 0.000 2.316 58 K HA 0.631 4.951 4.320 -0.000 0.000 0.251 58 K C -1.509 175.158 176.600 0.111 0.000 0.934 58 K CA -0.431 55.872 56.287 0.026 0.000 0.802 58 K CB 1.020 33.590 32.500 0.116 0.000 1.171 58 K HN 0.511 nan 8.250 nan 0.000 0.426 59 F N 1.052 120.997 119.950 -0.008 0.000 2.725 59 F HA 0.326 4.853 4.527 -0.000 0.000 0.311 59 F C -1.813 173.956 175.800 -0.052 0.000 1.121 59 F CA -1.297 56.690 58.000 -0.022 0.000 0.978 59 F CB 0.457 39.452 39.000 -0.009 0.000 1.274 59 F HN 0.233 nan 8.300 nan 0.000 0.440 60 L N 1.796 123.131 121.223 0.187 0.000 2.456 60 L HA 0.571 4.911 4.340 -0.000 0.000 0.257 60 L C -0.206 176.762 176.870 0.163 0.000 1.162 60 L CA -0.841 54.056 54.840 0.096 0.000 0.808 60 L CB 1.408 43.507 42.059 0.068 0.000 1.136 60 L HN 0.940 nan 8.230 nan 0.000 0.466 61 C N 2.629 121.973 119.300 0.074 0.000 2.383 61 C HA 0.703 5.163 4.460 -0.000 0.000 0.330 61 C C -0.426 174.582 174.990 0.031 0.000 1.168 61 C CA -0.329 58.726 59.018 0.061 0.000 1.374 61 C CB 0.336 28.085 27.740 0.016 0.000 2.014 61 C HN 0.517 nan 8.230 nan 0.000 0.439 62 V N 6.112 126.062 119.914 0.059 0.000 2.604 62 V HA 0.634 4.754 4.120 -0.000 0.000 0.305 62 V C 0.275 176.414 176.094 0.075 0.000 1.043 62 V CA -0.338 62.010 62.300 0.080 0.000 0.888 62 V CB 2.274 34.176 31.823 0.131 0.000 0.995 62 V HN 0.945 nan 8.190 nan 0.000 0.429 63 S N 2.014 117.742 115.700 0.047 0.000 2.586 63 S HA 0.396 4.866 4.470 -0.000 0.000 0.274 63 S C 0.550 175.205 174.600 0.093 0.000 1.281 63 S CA -0.412 57.762 58.200 -0.044 0.000 1.035 63 S CB 0.551 63.693 63.200 -0.097 0.000 0.962 63 S HN 1.007 nan 8.310 nan 0.000 0.512 64 H N 0.491 119.627 119.070 0.111 0.000 2.827 64 H HA 0.424 4.980 4.556 -0.000 0.000 0.269 64 H C 0.918 176.214 175.328 -0.054 0.000 1.031 64 H CA -0.373 55.728 56.048 0.089 0.000 1.202 64 H CB -0.294 29.487 29.762 0.033 0.000 1.511 64 H HN 1.074 nan 8.280 nan 0.000 0.517 65 G N 1.272 110.086 108.800 0.024 0.000 2.829 65 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.628 65 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.628 65 G C -0.628 174.351 174.900 0.130 0.000 1.412 65 G CA -0.274 44.815 45.100 -0.018 0.000 0.864 65 G HN 0.277 nan 8.290 nan 0.000 0.544 66 V N 1.725 121.656 119.914 0.030 0.000 2.488 66 V HA 0.676 4.796 4.120 -0.000 0.000 0.277 66 V C 1.189 177.291 176.094 0.012 0.000 1.046 66 V CA 1.397 63.716 62.300 0.032 0.000 0.986 66 V CB 0.320 32.123 31.823 -0.033 0.000 0.989 66 V HN 2.687 nan 8.190 nan 0.000 0.475 67 G N 3.635 112.444 108.800 0.016 0.000 2.885 67 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.685 67 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.685 67 G C 0.439 175.312 174.900 -0.046 0.000 1.216 67 G CA -0.089 45.008 45.100 -0.004 0.000 0.790 67 G HN 1.133 nan 8.290 nan 0.000 0.631 68 S N 0.700 116.384 115.700 -0.028 0.000 2.370 68 S HA 0.039 4.509 4.470 -0.000 0.000 0.226 68 S C 2.724 177.280 174.600 -0.072 0.000 1.033 68 S CA 2.142 60.317 58.200 -0.043 0.000 1.011 68 S CB -0.345 62.861 63.200 0.009 0.000 0.852 68 S HN 2.231 nan 8.310 nan 0.000 0.457 69 A N 1.934 124.728 122.820 -0.043 0.000 1.930 69 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 69 A C 2.386 179.924 177.584 -0.077 0.000 1.175 69 A CA 1.488 53.496 52.037 -0.048 0.000 0.627 69 A CB -1.683 17.307 19.000 -0.017 0.000 0.815 69 A HN 0.642 nan 8.150 nan 0.000 0.443 70 G N -0.233 108.530 108.800 -0.062 0.000 2.404 70 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 70 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 70 G C 1.787 176.635 174.900 -0.085 0.000 1.174 70 G CA 1.543 46.627 45.100 -0.026 0.000 0.780 70 G HN 0.977 nan 8.290 nan 0.000 0.537 71 C N 0.340 119.483 119.300 -0.262 0.000 2.432 71 C HA 0.468 4.928 4.460 -0.000 0.000 0.282 71 C C 3.146 177.515 174.990 -1.036 0.000 1.388 71 C CA 0.536 59.132 59.018 -0.704 0.000 1.777 71 C CB -1.077 26.050 27.740 -1.022 0.000 1.882 71 C HN 0.480 nan 8.230 nan 0.000 0.520 72 A N 1.411 123.927 122.820 -0.507 0.000 1.898 72 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 72 A C 2.412 179.852 177.584 -0.241 0.000 1.181 72 A CA 2.074 53.942 52.037 -0.282 0.000 0.620 72 A CB -0.852 18.075 19.000 -0.121 0.000 0.819 72 A HN 0.504 nan 8.150 nan 0.000 0.442 73 V N -0.841 118.909 119.914 -0.273 0.000 2.392 73 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 73 V C 2.681 178.549 176.094 -0.375 0.000 1.059 73 V CA 1.922 64.008 62.300 -0.357 0.000 1.051 73 V CB -1.246 30.251 31.823 -0.543 0.000 0.658 73 V HN 0.825 nan 8.190 nan 0.000 0.455 74 C N -0.090 118.986 119.300 -0.373 0.000 2.462 74 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 74 C C 2.601 177.588 174.990 -0.005 0.000 1.253 74 C CA 0.971 59.829 59.018 -0.267 0.000 1.713 74 C CB -1.170 26.496 27.740 -0.123 0.000 2.049 74 C HN 0.577 nan 8.230 nan 0.000 0.477 75 F N 0.838 120.764 119.950 -0.039 0.000 2.134 75 F HA -0.119 4.408 4.527 0.000 0.000 0.299 75 F C 2.751 178.522 175.800 -0.049 0.000 1.097 75 F CA 1.197 59.178 58.000 -0.033 0.000 1.264 75 F CB -0.467 38.512 39.000 -0.035 0.000 1.001 75 F HN 0.297 nan 8.300 nan 0.000 0.479 76 E N 0.750 121.011 120.200 0.103 0.000 2.077 76 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 76 E C 1.945 178.550 176.600 0.009 0.000 0.989 76 E CA 1.070 57.489 56.400 0.031 0.000 0.800 76 E CB -0.396 29.291 29.700 -0.021 0.000 0.746 76 E HN 0.557 nan 8.360 nan 0.000 0.452 77 E N 0.397 120.584 120.200 -0.021 0.000 2.153 77 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 77 E C 2.252 178.857 176.600 0.007 0.000 0.988 77 E CA 0.541 56.929 56.400 -0.021 0.000 0.811 77 E CB 0.026 29.690 29.700 -0.061 0.000 0.746 77 E HN 0.187 nan 8.360 nan 0.000 0.466 78 L N -0.173 121.071 121.223 0.034 0.000 2.068 78 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 78 L C 2.566 179.450 176.870 0.024 0.000 1.076 78 L CA 0.567 55.431 54.840 0.041 0.000 0.753 78 L CB -0.249 41.856 42.059 0.077 0.000 0.910 78 L HN 0.275 nan 8.230 nan 0.000 0.439 79 C N -0.331 118.986 119.300 0.029 0.000 2.425 79 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 79 C C 2.532 177.526 174.990 0.007 0.000 1.280 79 C CA 0.621 59.645 59.018 0.010 0.000 1.744 79 C CB -0.843 26.905 27.740 0.014 0.000 1.989 79 C HN 0.514 nan 8.230 nan 0.000 0.491 80 Q N 0.432 120.237 119.800 0.009 0.000 2.415 80 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 80 Q C 0.223 176.227 176.000 0.008 0.000 0.946 80 Q CA 0.455 56.262 55.803 0.006 0.000 0.951 80 Q CB -0.009 28.731 28.738 0.003 0.000 1.026 80 Q HN 0.684 nan 8.270 nan 0.000 0.510 81 N N -1.051 117.654 118.700 0.009 0.000 2.466 81 N HA 0.155 4.895 4.740 -0.000 0.000 0.272 81 N C 0.225 175.742 175.510 0.011 0.000 1.455 81 N CA 0.664 53.720 53.050 0.011 0.000 0.875 81 N CB 1.836 40.330 38.487 0.012 0.000 1.372 81 N HN 0.291 nan 8.380 nan 0.000 0.492 82 G N 0.788 109.593 108.800 0.007 0.000 3.031 82 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.198 82 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.198 82 G C 0.231 175.121 174.900 -0.017 0.000 1.242 82 G CA -0.151 44.952 45.100 0.004 0.000 0.878 82 G HN 0.500 nan 8.290 nan 0.000 0.493 83 A N 0.786 123.591 122.820 -0.024 0.000 2.598 83 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 83 A C 1.353 178.881 177.584 -0.093 0.000 1.032 83 A CA 1.650 53.651 52.037 -0.061 0.000 0.760 83 A CB 0.291 19.265 19.000 -0.042 0.000 0.946 83 A HN 0.362 nan 8.150 nan 0.000 0.512 84 K N 1.072 121.359 120.400 -0.188 0.000 2.424 84 K HA 0.263 4.583 4.320 -0.000 0.000 0.198 84 K C -0.318 176.130 176.600 -0.253 0.000 1.190 84 K CA 0.649 56.800 56.287 -0.228 0.000 0.935 84 K CB 0.654 32.898 32.500 -0.428 0.000 1.087 84 K HN 0.486 nan 8.250 nan 0.000 0.524 85 V N 2.310 122.041 119.914 -0.305 0.000 2.638 85 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 85 V C -0.754 175.231 176.094 -0.182 0.000 1.052 85 V CA -0.767 61.395 62.300 -0.231 0.000 0.885 85 V CB 2.465 34.124 31.823 -0.274 0.000 0.999 85 V HN -0.001 nan 8.190 nan 0.000 0.424 86 I N 5.496 125.969 120.570 -0.160 0.000 2.512 86 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 86 I C -0.991 175.027 176.117 -0.164 0.000 1.069 86 I CA -0.283 60.918 61.300 -0.165 0.000 1.056 86 I CB 2.084 39.955 38.000 -0.216 0.000 1.229 86 I HN 0.418 nan 8.210 nan 0.000 0.429 87 I N 5.944 126.433 120.570 -0.136 0.000 2.406 87 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 87 I C -0.085 175.991 176.117 -0.069 0.000 0.999 87 I CA -0.650 60.585 61.300 -0.108 0.000 1.124 87 I CB 1.968 39.900 38.000 -0.114 0.000 1.289 87 I HN 0.550 nan 8.210 nan 0.000 0.441 88 R N 5.555 126.029 120.500 -0.043 0.000 2.407 88 R HA 0.814 5.154 4.340 -0.000 0.000 0.303 88 R C -1.215 175.110 176.300 0.041 0.000 0.981 88 R CA -0.380 55.745 56.100 0.042 0.000 0.905 88 R CB 1.602 31.954 30.300 0.086 0.000 1.099 88 R HN 0.740 nan 8.270 nan 0.000 0.459 89 A N 2.806 125.658 122.820 0.052 0.000 2.353 89 A HA 0.723 5.043 4.320 -0.000 0.000 0.299 89 A C -0.714 176.896 177.584 0.043 0.000 1.089 89 A CA -0.256 51.798 52.037 0.028 0.000 0.736 89 A CB 1.783 20.777 19.000 -0.010 0.000 1.195 89 A HN 0.934 nan 8.150 nan 0.000 0.447 90 G N 0.240 109.073 108.800 0.054 0.000 2.753 90 G HA2 0.710 4.670 3.960 -0.000 0.000 0.303 90 G HA3 0.710 4.670 3.960 -0.000 0.000 0.303 90 G C -0.329 174.601 174.900 0.050 0.000 1.242 90 G CA 0.279 45.414 45.100 0.059 0.000 0.810 90 G HN 1.569 nan 8.290 nan 0.000 0.515 91 S N -2.049 113.688 115.700 0.063 0.000 2.739 91 S HA 0.841 5.311 4.470 -0.000 0.000 0.306 91 S C 0.055 174.708 174.600 0.090 0.000 1.115 91 S CA -0.018 58.219 58.200 0.062 0.000 0.985 91 S CB 1.115 64.347 63.200 0.053 0.000 1.133 91 S HN 2.151 nan 8.310 nan 0.000 0.541 92 C N -1.448 117.906 119.300 0.090 0.000 3.272 92 C HA 0.972 5.432 4.460 -0.000 0.000 0.363 92 C C 0.198 175.249 174.990 0.102 0.000 1.514 92 C CA -0.322 58.755 59.018 0.098 0.000 1.185 92 C CB 0.708 28.481 27.740 0.056 0.000 1.716 92 C HN 1.297 nan 8.230 nan 0.000 0.440 93 G N 0.179 109.018 108.800 0.065 0.000 2.473 93 G HA2 0.641 4.601 3.960 -0.000 0.000 0.321 93 G HA3 0.641 4.601 3.960 -0.000 0.000 0.321 93 G C -0.826 174.032 174.900 -0.069 0.000 1.200 93 G CA -0.002 45.116 45.100 0.029 0.000 0.963 93 G HN 1.409 nan 8.290 nan 0.000 0.483 94 S N -0.277 115.368 115.700 -0.093 0.000 2.562 94 S HA 0.383 4.853 4.470 -0.000 0.000 0.275 94 S C 0.841 175.330 174.600 -0.184 0.000 1.281 94 S CA -0.743 57.386 58.200 -0.118 0.000 1.045 94 S CB 0.720 63.865 63.200 -0.091 0.000 0.962 94 S HN 0.402 nan 8.310 nan 0.000 0.503 95 L N 3.049 124.201 121.223 -0.117 0.000 2.766 95 L HA 0.333 4.673 4.340 -0.000 0.000 0.242 95 L C 0.196 177.153 176.870 0.145 0.000 1.136 95 L CA 0.010 54.831 54.840 -0.033 0.000 0.933 95 L CB 0.203 42.261 42.059 -0.001 0.000 1.241 95 L HN 0.547 nan 8.230 nan 0.000 0.522 96 Q N 0.516 120.335 119.800 0.032 0.000 3.075 96 Q HA 0.222 4.562 4.340 -0.000 0.000 0.318 96 Q C -1.802 174.191 176.000 -0.012 0.000 0.907 96 Q CA -1.579 54.233 55.803 0.014 0.000 0.882 96 Q CB 1.061 29.766 28.738 -0.056 0.000 1.386 96 Q HN 0.050 nan 8.270 nan 0.000 0.408 97 P HA -0.190 nan 4.420 nan 0.000 0.217 97 P C 0.270 177.578 177.300 0.013 0.000 1.148 97 P CA 1.271 64.392 63.100 0.036 0.000 0.834 97 P CB 0.540 32.296 31.700 0.093 0.000 0.783 98 D N -1.233 119.173 120.400 0.011 0.000 2.323 98 D HA -0.006 4.634 4.640 -0.000 0.000 0.209 98 D C 1.829 178.134 176.300 0.009 0.000 0.973 98 D CA 0.487 54.494 54.000 0.013 0.000 0.874 98 D CB -0.023 40.785 40.800 0.014 0.000 0.930 98 D HN 0.219 nan 8.370 nan 0.000 0.521 99 L N -0.388 120.817 121.223 -0.030 0.000 2.590 99 L HA 0.302 4.642 4.340 -0.000 0.000 0.181 99 L C 0.200 176.955 176.870 -0.192 0.000 1.134 99 L CA 0.359 55.170 54.840 -0.048 0.000 0.850 99 L CB 0.273 42.295 42.059 -0.060 0.000 1.172 99 L HN -0.264 nan 8.230 nan 0.000 0.498 100 I N 1.527 121.861 120.570 -0.393 0.000 2.352 100 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 100 I C -0.239 175.761 176.117 -0.195 0.000 1.036 100 I CA -0.020 60.955 61.300 -0.541 0.000 1.336 100 I CB 0.708 38.329 38.000 -0.632 0.000 1.407 100 I HN 0.245 nan 8.210 nan 0.000 0.497 101 K N 5.009 125.356 120.400 -0.089 0.000 2.349 101 K HA 0.581 4.901 4.320 -0.000 0.000 0.243 101 K C -0.581 176.025 176.600 0.010 0.000 1.058 101 K CA -1.141 55.139 56.287 -0.012 0.000 0.871 101 K CB 1.189 33.704 32.500 0.025 0.000 1.337 101 K HN 0.347 nan 8.250 nan 0.000 0.469 102 R N 0.299 120.811 120.500 0.020 0.000 2.504 102 R HA 0.054 4.394 4.340 -0.000 0.000 0.291 102 R C 0.865 177.176 176.300 0.018 0.000 0.974 102 R CA 1.666 57.774 56.100 0.014 0.000 1.077 102 R CB -0.243 30.061 30.300 0.008 0.000 0.926 102 R HN 0.937 nan 8.270 nan 0.000 0.407 103 G N 1.973 110.779 108.800 0.010 0.000 2.268 103 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.240 103 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.240 103 G C -0.129 174.792 174.900 0.036 0.000 1.010 103 G CA 0.028 45.136 45.100 0.013 0.000 0.618 103 G HN 0.612 nan 8.290 nan 0.000 0.516 104 D N 0.705 121.147 120.400 0.070 0.000 2.400 104 D HA 0.457 5.097 4.640 -0.000 0.000 0.238 104 D C 0.924 177.298 176.300 0.123 0.000 1.157 104 D CA 0.374 54.460 54.000 0.143 0.000 0.889 104 D CB 0.838 41.782 40.800 0.240 0.000 1.199 104 D HN 0.402 nan 8.370 nan 0.000 0.436 105 I N 0.890 121.551 120.570 0.153 0.000 2.412 105 I HA 0.260 4.430 4.170 -0.000 0.000 0.296 105 I C -0.190 176.029 176.117 0.170 0.000 0.987 105 I CA -0.692 60.671 61.300 0.105 0.000 1.180 105 I CB 1.879 39.901 38.000 0.036 0.000 1.340 105 I HN 0.192 nan 8.210 nan 0.000 0.455 106 C N 7.624 126.997 119.300 0.122 0.000 2.431 106 C HA 0.600 5.060 4.460 -0.000 0.000 0.321 106 C C -0.404 174.641 174.990 0.091 0.000 1.202 106 C CA -0.467 58.636 59.018 0.142 0.000 1.398 106 C CB 0.367 28.177 27.740 0.118 0.000 2.047 106 C HN 0.665 nan 8.230 nan 0.000 0.465 107 I N 5.555 126.180 120.570 0.091 0.000 2.339 107 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 107 I C -0.095 176.142 176.117 0.201 0.000 0.994 107 I CA -0.148 61.197 61.300 0.075 0.000 1.191 107 I CB 1.043 39.008 38.000 -0.060 0.000 1.343 107 I HN 0.584 nan 8.210 nan 0.000 0.458 108 C N 5.221 124.634 119.300 0.189 0.000 2.341 108 C HA 0.260 4.720 4.460 -0.000 0.000 0.338 108 C C 1.588 176.685 174.990 0.179 0.000 1.257 108 C CA -0.751 58.376 59.018 0.181 0.000 1.883 108 C CB 0.793 28.582 27.740 0.082 0.000 2.334 108 C HN 0.814 nan 8.230 nan 0.000 0.524 109 N N 1.509 120.223 118.700 0.023 0.000 2.415 109 N HA 0.133 4.873 4.740 -0.000 0.000 0.174 109 N C 0.168 175.603 175.510 -0.125 0.000 1.048 109 N CA 0.414 53.333 53.050 -0.218 0.000 0.895 109 N CB 0.296 38.390 38.487 -0.656 0.000 1.036 109 N HN 0.736 nan 8.380 nan 0.000 0.449 110 A N -0.253 122.518 122.820 -0.081 0.000 2.530 110 A HA 0.895 5.215 4.320 -0.000 0.000 0.288 110 A C -1.457 176.095 177.584 -0.054 0.000 1.172 110 A CA -0.238 51.756 52.037 -0.071 0.000 0.733 110 A CB 1.590 20.538 19.000 -0.086 0.000 1.320 110 A HN 0.460 nan 8.150 nan 0.000 0.419 111 A N -0.561 122.222 122.820 -0.061 0.000 2.594 111 A HA 0.639 4.959 4.320 -0.000 0.000 0.295 111 A C -1.238 176.287 177.584 -0.099 0.000 1.071 111 A CA -0.405 51.589 52.037 -0.071 0.000 0.685 111 A CB 0.967 19.942 19.000 -0.042 0.000 1.285 111 A HN 1.430 nan 8.150 nan 0.000 0.405 112 V N 2.057 121.876 119.914 -0.159 0.000 2.455 112 V HA 0.220 4.340 4.120 -0.000 0.000 0.273 112 V C 0.831 176.865 176.094 -0.100 0.000 1.045 112 V CA -0.098 62.067 62.300 -0.225 0.000 0.976 112 V CB 0.819 32.313 31.823 -0.547 0.000 0.993 112 V HN 0.807 nan 8.190 nan 0.000 0.475 113 R N 3.225 123.710 120.500 -0.025 0.000 4.556 113 R HA 0.095 4.435 4.340 -0.000 0.000 0.197 113 R C 0.563 176.973 176.300 0.183 0.000 1.791 113 R CA 0.006 56.139 56.100 0.056 0.000 1.526 113 R CB -0.147 30.151 30.300 -0.004 0.000 1.410 113 R HN 0.697 nan 8.270 nan 0.000 0.826 114 E N 2.334 122.601 120.200 0.112 0.000 2.452 114 E HA -0.042 4.308 4.350 -0.000 0.000 0.293 114 E C -0.355 176.317 176.600 0.120 0.000 1.535 114 E CA -0.234 56.248 56.400 0.137 0.000 1.816 114 E CB 0.011 29.787 29.700 0.126 0.000 1.494 114 E HN 0.405 nan 8.360 nan 0.000 0.464 115 D N -0.936 119.563 120.400 0.165 0.000 2.808 115 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 115 D C 0.671 177.070 176.300 0.165 0.000 1.151 115 D CA -0.620 53.458 54.000 0.130 0.000 1.089 115 D CB 0.724 41.588 40.800 0.107 0.000 1.295 115 D HN 0.031 nan 8.370 nan 0.000 0.631 116 R N -0.802 119.781 120.500 0.137 0.000 2.428 116 R HA 0.223 4.563 4.340 -0.000 0.000 0.193 116 R C 1.960 178.344 176.300 0.139 0.000 0.852 116 R CA 1.304 57.481 56.100 0.129 0.000 1.055 116 R CB -0.773 29.556 30.300 0.049 0.000 1.343 116 R HN 0.312 nan 8.270 nan 0.000 0.655 117 V N 0.765 120.727 119.914 0.079 0.000 2.380 117 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 117 V C 2.198 178.308 176.094 0.028 0.000 1.063 117 V CA 2.151 64.475 62.300 0.040 0.000 1.055 117 V CB -1.494 30.335 31.823 0.010 0.000 0.657 117 V HN 0.460 nan 8.190 nan 0.000 0.455 118 S N 0.971 116.688 115.700 0.029 0.000 2.356 118 S HA -0.312 4.158 4.470 -0.000 0.000 0.223 118 S C 1.884 176.412 174.600 -0.120 0.000 1.032 118 S CA 1.968 60.128 58.200 -0.067 0.000 1.005 118 S CB -0.991 62.142 63.200 -0.111 0.000 0.867 118 S HN 0.711 nan 8.310 nan 0.000 0.449 119 H N 1.411 120.474 119.070 -0.011 0.000 2.456 119 H HA 0.222 4.778 4.556 0.000 0.000 0.296 119 H C 1.763 177.062 175.328 -0.049 0.000 1.079 119 H CA 1.420 57.458 56.048 -0.016 0.000 1.322 119 H CB -0.333 29.437 29.762 0.013 0.000 1.388 119 H HN 0.338 nan 8.280 nan 0.000 0.538 120 L N -0.303 120.957 121.223 0.063 0.000 2.554 120 L HA -0.057 4.283 4.340 -0.000 0.000 0.226 120 L C 1.067 177.903 176.870 -0.056 0.000 1.137 120 L CA 0.002 54.845 54.840 0.005 0.000 0.863 120 L CB 0.122 42.187 42.059 0.010 0.000 0.985 120 L HN 0.274 nan 8.230 nan 0.000 0.451 121 L N -0.322 120.847 121.223 -0.089 0.000 2.362 121 L HA 0.282 4.622 4.340 -0.000 0.000 0.204 121 L C 0.355 177.084 176.870 -0.235 0.000 1.060 121 L CA 0.915 55.670 54.840 -0.142 0.000 0.827 121 L CB 0.119 42.098 42.059 -0.132 0.000 1.027 121 L HN 0.097 nan 8.230 nan 0.000 0.474 122 I N -4.635 115.771 120.570 -0.274 0.000 2.908 122 I HA 0.316 4.486 4.170 -0.000 0.000 0.300 122 I C -0.166 175.788 176.117 -0.271 0.000 1.385 122 I CA -1.168 59.899 61.300 -0.387 0.000 1.004 122 I CB 0.703 38.391 38.000 -0.521 0.000 1.309 122 I HN -0.074 nan 8.210 nan 0.000 0.449 123 H N 2.316 121.368 119.070 -0.029 0.000 3.073 123 H HA 0.043 4.599 4.556 -0.000 0.000 0.340 123 H C 1.349 176.713 175.328 0.061 0.000 1.054 123 H CA 1.177 57.254 56.048 0.048 0.000 1.372 123 H CB 0.570 30.372 29.762 0.066 0.000 1.314 123 H HN 1.037 nan 8.280 nan 0.000 0.603 124 G N 2.329 111.277 108.800 0.247 0.000 2.462 124 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 124 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 124 G C 1.159 176.154 174.900 0.158 0.000 1.121 124 G CA 0.489 45.700 45.100 0.184 0.000 0.758 124 G HN 0.566 nan 8.290 nan 0.000 0.559 125 D N -0.348 120.160 120.400 0.180 0.000 2.263 125 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 125 D C 0.679 177.059 176.300 0.133 0.000 0.971 125 D CA 0.127 54.206 54.000 0.132 0.000 0.867 125 D CB -0.117 40.747 40.800 0.106 0.000 0.929 125 D HN 0.287 nan 8.370 nan 0.000 0.492 126 F N 2.578 122.541 119.950 0.022 0.000 2.529 126 F HA 0.143 4.670 4.527 -0.000 0.000 0.365 126 F C -1.776 174.004 175.800 -0.032 0.000 1.102 126 F CA -1.785 56.212 58.000 -0.004 0.000 1.271 126 F CB 0.615 39.607 39.000 -0.013 0.000 1.120 126 F HN -0.161 nan 8.300 nan 0.000 0.579 127 P HA 0.236 nan 4.420 nan 0.000 0.282 127 P C -1.677 175.592 177.300 -0.052 0.000 1.249 127 P CA -0.551 62.450 63.100 -0.164 0.000 0.806 127 P CB 1.430 32.982 31.700 -0.246 0.000 0.984 128 A N 3.397 126.208 122.820 -0.015 0.000 2.478 128 A HA 0.528 4.848 4.320 -0.000 0.000 0.327 128 A C 0.180 177.745 177.584 -0.031 0.000 1.431 128 A CA -0.451 51.592 52.037 0.011 0.000 1.014 128 A CB -0.526 18.472 19.000 -0.003 0.000 1.143 128 A HN 0.432 nan 8.150 nan 0.000 0.532 129 V N 0.569 120.464 119.914 -0.032 0.000 2.789 129 V HA 0.952 5.072 4.120 -0.000 0.000 0.311 129 V C 0.406 176.482 176.094 -0.029 0.000 1.073 129 V CA -0.152 62.115 62.300 -0.054 0.000 0.921 129 V CB 1.198 32.968 31.823 -0.087 0.000 1.009 129 V HN 0.906 nan 8.190 nan 0.000 0.426 130 G N 1.179 109.958 108.800 -0.034 0.000 2.557 130 G HA2 0.361 4.321 3.960 -0.000 0.000 0.292 130 G HA3 0.361 4.321 3.960 -0.000 0.000 0.292 130 G C -0.647 174.256 174.900 0.005 0.000 1.237 130 G CA -0.419 44.674 45.100 -0.013 0.000 0.978 130 G HN 0.979 nan 8.290 nan 0.000 0.498 131 D N -0.432 119.983 120.400 0.024 0.000 2.350 131 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 131 D C 1.087 177.442 176.300 0.091 0.000 1.119 131 D CA -0.513 53.518 54.000 0.052 0.000 0.886 131 D CB 0.924 41.739 40.800 0.023 0.000 1.195 131 D HN 0.102 nan 8.370 nan 0.000 0.437 132 F N 4.479 124.441 119.950 0.020 0.000 2.134 132 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 132 F C 1.351 177.225 175.800 0.123 0.000 1.097 132 F CA 1.550 59.581 58.000 0.052 0.000 1.264 132 F CB -0.336 38.673 39.000 0.016 0.000 1.001 132 F HN 0.362 nan 8.300 nan 0.000 0.479 133 D N 0.645 120.563 120.400 -0.803 0.000 2.097 133 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 133 D C 2.447 178.538 176.300 -0.348 0.000 0.989 133 D CA 2.082 55.588 54.000 -0.824 0.000 0.827 133 D CB -0.367 40.165 40.800 -0.447 0.000 0.966 133 D HN 0.227 nan 8.370 nan 0.000 0.456 134 V N 0.328 120.146 119.914 -0.159 0.000 2.233 134 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 134 V C 2.013 178.080 176.094 -0.045 0.000 1.050 134 V CA 1.813 64.064 62.300 -0.081 0.000 1.010 134 V CB -0.750 31.049 31.823 -0.041 0.000 0.637 134 V HN 0.287 nan 8.190 nan 0.000 0.444 135 Y N 1.453 121.686 120.300 -0.111 0.000 2.102 135 Y HA -0.358 4.192 4.550 -0.000 0.000 0.280 135 Y C 2.353 178.213 175.900 -0.068 0.000 1.178 135 Y CA 2.443 60.508 58.100 -0.057 0.000 1.146 135 Y CB -0.516 37.946 38.460 0.003 0.000 0.968 135 Y HN 0.449 nan 8.280 nan 0.000 0.504 136 D N -0.933 119.449 120.400 -0.031 0.000 2.097 136 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 136 D C 2.298 178.499 176.300 -0.165 0.000 0.989 136 D CA 2.442 56.374 54.000 -0.113 0.000 0.827 136 D CB -0.419 40.271 40.800 -0.184 0.000 0.966 136 D HN 0.535 nan 8.370 nan 0.000 0.456 137 T N -1.489 112.966 114.554 -0.166 0.000 2.788 137 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 137 T C 2.260 176.885 174.700 -0.125 0.000 1.044 137 T CA 1.030 63.055 62.100 -0.126 0.000 1.139 137 T CB -0.671 68.133 68.868 -0.107 0.000 0.867 137 T HN 0.191 nan 8.240 nan 0.000 0.454 138 L N 1.200 122.331 121.223 -0.153 0.000 2.017 138 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 138 L C 3.046 179.813 176.870 -0.172 0.000 1.073 138 L CA 1.522 56.271 54.840 -0.152 0.000 0.745 138 L CB -0.731 41.232 42.059 -0.160 0.000 0.894 138 L HN 0.302 nan 8.230 nan 0.000 0.432 139 N N 0.230 118.777 118.700 -0.254 0.000 2.223 139 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 139 N C 1.753 177.182 175.510 -0.135 0.000 1.016 139 N CA 1.238 54.150 53.050 -0.229 0.000 0.863 139 N CB -0.055 38.241 38.487 -0.319 0.000 0.983 139 N HN 0.417 nan 8.380 nan 0.000 0.429 140 K N 0.148 120.480 120.400 -0.113 0.000 2.167 140 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 140 K C 2.142 178.708 176.600 -0.057 0.000 1.052 140 K CA 0.530 56.775 56.287 -0.070 0.000 0.956 140 K CB 0.063 32.529 32.500 -0.056 0.000 0.735 140 K HN 0.150 nan 8.250 nan 0.000 0.451 141 C N 0.606 119.870 119.300 -0.061 0.000 2.435 141 C HA -0.004 4.456 4.460 -0.000 0.000 0.279 141 C C 2.822 177.789 174.990 -0.039 0.000 1.321 141 C CA 0.722 59.718 59.018 -0.038 0.000 1.752 141 C CB -0.695 27.025 27.740 -0.033 0.000 1.959 141 C HN 0.519 nan 8.230 nan 0.000 0.500 142 A N 0.118 122.901 122.820 -0.061 0.000 1.898 142 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 142 A C 2.080 179.631 177.584 -0.054 0.000 1.181 142 A CA 1.502 53.502 52.037 -0.062 0.000 0.620 142 A CB -0.578 18.372 19.000 -0.084 0.000 0.819 142 A HN 0.726 nan 8.150 nan 0.000 0.442 143 Q N -0.379 119.388 119.800 -0.056 0.000 2.050 143 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 143 Q C 1.888 177.870 176.000 -0.031 0.000 0.980 143 Q CA 1.679 57.455 55.803 -0.045 0.000 0.840 143 Q CB -0.239 28.473 28.738 -0.044 0.000 0.898 143 Q HN 0.770 nan 8.270 nan 0.000 0.424 144 E N 0.382 120.567 120.200 -0.025 0.000 2.265 144 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 144 E C 1.402 177.997 176.600 -0.008 0.000 0.996 144 E CA 0.639 57.031 56.400 -0.014 0.000 0.832 144 E CB 0.045 29.739 29.700 -0.010 0.000 0.756 144 E HN 0.353 nan 8.360 nan 0.000 0.491 145 L N 0.712 121.928 121.223 -0.011 0.000 2.628 145 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 145 L C -0.025 176.839 176.870 -0.011 0.000 1.137 145 L CA -0.291 54.547 54.840 -0.003 0.000 0.909 145 L CB -0.152 41.905 42.059 -0.003 0.000 1.137 145 L HN 0.050 nan 8.230 nan 0.000 0.470 146 N N 0.599 119.287 118.700 -0.019 0.000 2.716 146 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 146 N C -0.590 174.899 175.510 -0.034 0.000 1.033 146 N CA 0.474 53.509 53.050 -0.024 0.000 0.727 146 N CB -1.236 37.245 38.487 -0.011 0.000 0.950 146 N HN 0.062 nan 8.380 nan 0.000 0.541 147 V N 1.725 121.610 119.914 -0.048 0.000 2.313 147 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 147 V C -1.519 174.526 176.094 -0.081 0.000 1.017 147 V CA -1.320 60.941 62.300 -0.065 0.000 0.823 147 V CB 1.662 33.442 31.823 -0.071 0.000 1.010 147 V HN 0.055 nan 8.190 nan 0.000 0.443 148 P HA 0.246 nan 4.420 nan 0.000 0.266 148 P C -0.757 176.449 177.300 -0.156 0.000 1.195 148 P CA 0.250 63.266 63.100 -0.140 0.000 0.768 148 P CB 1.616 33.225 31.700 -0.152 0.000 0.838 149 V N 2.678 122.471 119.914 -0.203 0.000 3.159 149 V HA 0.438 4.558 4.120 -0.000 0.000 0.308 149 V C -0.212 175.741 176.094 -0.235 0.000 1.190 149 V CA -0.545 61.669 62.300 -0.144 0.000 1.037 149 V CB 1.955 33.736 31.823 -0.071 0.000 1.060 149 V HN 0.375 nan 8.190 nan 0.000 0.437 150 F N 1.124 121.071 119.950 -0.004 0.000 2.497 150 F HA 0.607 5.134 4.527 0.000 0.000 0.331 150 F C 0.526 176.343 175.800 0.030 0.000 1.060 150 F CA -0.483 57.527 58.000 0.015 0.000 0.989 150 F CB 1.502 40.515 39.000 0.021 0.000 1.245 150 F HN 0.364 nan 8.300 nan 0.000 0.486 151 N N -0.053 118.810 118.700 0.272 0.000 2.229 151 N HA 0.756 5.496 4.740 -0.000 0.000 0.298 151 N C -0.484 175.150 175.510 0.207 0.000 1.114 151 N CA -0.409 52.783 53.050 0.236 0.000 0.776 151 N CB 2.206 40.851 38.487 0.263 0.000 1.501 151 N HN 0.851 nan 8.380 nan 0.000 0.474 152 G N 0.009 108.914 108.800 0.176 0.000 2.327 152 G HA2 0.216 4.176 3.960 -0.000 0.000 0.291 152 G HA3 0.216 4.176 3.960 -0.000 0.000 0.291 152 G C -1.587 173.346 174.900 0.055 0.000 1.290 152 G CA -0.811 44.348 45.100 0.098 0.000 0.857 152 G HN 0.390 nan 8.290 nan 0.000 0.520 153 I N 1.143 121.724 120.570 0.017 0.000 2.396 153 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 153 I C 0.620 176.723 176.117 -0.024 0.000 0.999 153 I CA -0.402 60.888 61.300 -0.017 0.000 1.310 153 I CB 1.747 39.722 38.000 -0.042 0.000 1.404 153 I HN 0.394 nan 8.210 nan 0.000 0.496 154 S N 5.281 120.962 115.700 -0.033 0.000 2.451 154 S HA 0.461 4.931 4.470 -0.000 0.000 0.301 154 S C -0.568 173.985 174.600 -0.078 0.000 1.116 154 S CA -0.638 57.541 58.200 -0.035 0.000 1.093 154 S CB 1.175 64.370 63.200 -0.007 0.000 1.017 154 S HN 0.309 nan 8.310 nan 0.000 0.482 155 V N 5.264 125.125 119.914 -0.088 0.000 2.408 155 V HA 0.305 4.425 4.120 -0.000 0.000 0.267 155 V C 0.079 176.139 176.094 -0.057 0.000 1.047 155 V CA -0.247 61.971 62.300 -0.136 0.000 0.937 155 V CB 1.100 32.864 31.823 -0.098 0.000 0.999 155 V HN 0.935 nan 8.190 nan 0.000 0.472 156 S N 4.049 119.720 115.700 -0.048 0.000 2.434 156 S HA 0.360 4.830 4.470 -0.000 0.000 0.318 156 S C 0.067 174.684 174.600 0.029 0.000 1.062 156 S CA -0.246 57.957 58.200 0.005 0.000 1.116 156 S CB 0.995 64.202 63.200 0.012 0.000 0.977 156 S HN 0.769 nan 8.310 nan 0.000 0.480 157 S N 1.816 117.545 115.700 0.047 0.000 2.473 157 S HA 0.307 4.777 4.470 -0.000 0.000 0.307 157 S C 0.274 174.921 174.600 0.078 0.000 1.094 157 S CA -0.746 57.495 58.200 0.068 0.000 1.070 157 S CB 0.955 64.196 63.200 0.069 0.000 1.019 157 S HN 0.501 nan 8.310 nan 0.000 0.480 158 D N 2.841 123.287 120.400 0.077 0.000 2.350 158 D HA 0.028 4.668 4.640 -0.000 0.000 0.216 158 D C 0.411 176.768 176.300 0.095 0.000 0.968 158 D CA 0.874 54.921 54.000 0.077 0.000 0.894 158 D CB 0.008 40.846 40.800 0.064 0.000 0.909 158 D HN 0.546 nan 8.370 nan 0.000 0.520 159 M N 0.296 119.954 119.600 0.097 0.000 2.061 159 M HA 0.124 4.604 4.480 -0.000 0.000 0.346 159 M C -0.105 176.270 176.300 0.124 0.000 1.112 159 M CA -0.554 54.813 55.300 0.113 0.000 1.021 159 M CB 1.105 33.756 32.600 0.085 0.000 1.530 159 M HN -0.101 nan 8.290 nan 0.000 0.437 160 Y N 5.035 125.338 120.300 0.004 0.000 2.230 160 Y HA 0.151 4.701 4.550 -0.000 0.000 0.294 160 Y C -0.577 175.269 175.900 -0.090 0.000 1.120 160 Y CA 1.225 59.274 58.100 -0.086 0.000 1.129 160 Y CB 0.388 38.700 38.460 -0.248 0.000 1.040 160 Y HN 0.586 nan 8.280 nan 0.000 0.519 161 Y N 3.740 124.215 120.300 0.292 0.000 2.518 161 Y HA 0.304 4.854 4.550 0.000 0.000 0.344 161 Y C -1.930 174.036 175.900 0.110 0.000 0.982 161 Y CA -2.849 55.367 58.100 0.194 0.000 1.234 161 Y CB -0.017 38.557 38.460 0.190 0.000 1.114 161 Y HN 0.100 nan 8.280 nan 0.000 0.515 162 P HA 0.115 nan 4.420 nan 0.000 0.276 162 P C -0.638 176.729 177.300 0.112 0.000 1.252 162 P CA -0.285 62.881 63.100 0.110 0.000 0.802 162 P CB 1.450 33.177 31.700 0.045 0.000 1.035 163 N N 0.368 119.113 118.700 0.076 0.000 2.741 163 N HA 0.206 4.946 4.740 -0.000 0.000 0.310 163 N C 0.279 175.814 175.510 0.041 0.000 1.295 163 N CA -0.551 52.535 53.050 0.059 0.000 0.893 163 N CB 1.284 39.801 38.487 0.049 0.000 1.247 163 N HN 0.246 nan 8.380 nan 0.000 0.596 164 K N 0.589 121.008 120.400 0.031 0.000 2.397 164 K HA 0.362 4.682 4.320 -0.000 0.000 0.202 164 K C 0.944 177.552 176.600 0.013 0.000 1.022 164 K CA 0.055 56.355 56.287 0.021 0.000 1.141 164 K CB 0.632 33.143 32.500 0.019 0.000 0.857 164 K HN 0.418 nan 8.250 nan 0.000 0.514 165 I N 0.359 120.938 120.570 0.015 0.000 2.681 165 I HA 0.023 4.193 4.170 -0.000 0.000 0.247 165 I C 0.458 176.578 176.117 0.006 0.000 1.091 165 I CA 0.234 61.539 61.300 0.009 0.000 1.442 165 I CB 0.352 38.358 38.000 0.011 0.000 1.219 165 I HN 0.005 nan 8.210 nan 0.000 0.451 166 I N 4.127 124.703 120.570 0.009 0.000 2.304 166 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 166 I C -1.922 174.196 176.117 0.002 0.000 1.018 166 I CA -2.609 58.693 61.300 0.004 0.000 1.260 166 I CB -0.152 37.853 38.000 0.008 0.000 1.390 166 I HN 0.016 nan 8.210 nan 0.000 0.475 167 P HA 0.020 nan 4.420 nan 0.000 0.267 167 P C -0.014 177.277 177.300 -0.014 0.000 1.200 167 P CA -0.081 63.011 63.100 -0.013 0.000 0.772 167 P CB 0.868 32.552 31.700 -0.026 0.000 0.855 168 S N 1.551 117.245 115.700 -0.010 0.000 2.592 168 S HA 0.158 4.628 4.470 -0.000 0.000 0.271 168 S C 1.029 175.610 174.600 -0.033 0.000 1.326 168 S CA -0.554 57.641 58.200 -0.007 0.000 1.024 168 S CB 0.305 63.505 63.200 -0.001 0.000 0.921 168 S HN 0.361 nan 8.310 nan 0.000 0.527 169 R N 2.815 123.287 120.500 -0.047 0.000 2.334 169 R HA 0.273 4.613 4.340 -0.000 0.000 0.216 169 R C 1.538 177.748 176.300 -0.150 0.000 0.905 169 R CA 0.004 55.994 56.100 -0.184 0.000 1.064 169 R CB -0.182 29.935 30.300 -0.305 0.000 1.046 169 R HN 0.636 nan 8.270 nan 0.000 0.508 170 L N 0.693 121.944 121.223 0.047 0.000 2.079 170 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 170 L C 2.478 179.541 176.870 0.321 0.000 1.081 170 L CA 1.597 56.545 54.840 0.179 0.000 0.752 170 L CB -0.353 41.751 42.059 0.075 0.000 0.896 170 L HN 0.327 nan 8.230 nan 0.000 0.433 171 E N 0.282 120.601 120.200 0.199 0.000 2.051 171 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 171 E C 1.693 178.275 176.600 -0.029 0.000 0.991 171 E CA 1.522 57.917 56.400 -0.008 0.000 0.799 171 E CB 0.126 29.727 29.700 -0.165 0.000 0.748 171 E HN 0.391 nan 8.360 nan 0.000 0.449 172 D N -0.171 120.163 120.400 -0.110 0.000 2.116 172 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 172 D C 1.739 177.986 176.300 -0.089 0.000 0.998 172 D CA 1.347 55.241 54.000 -0.177 0.000 0.836 172 D CB -0.552 40.032 40.800 -0.360 0.000 0.951 172 D HN 0.416 nan 8.370 nan 0.000 0.449 173 Y N 0.212 120.539 120.300 0.044 0.000 2.352 173 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 173 Y C 2.744 178.674 175.900 0.051 0.000 1.136 173 Y CA 0.677 58.802 58.100 0.040 0.000 1.227 173 Y CB 0.034 38.515 38.460 0.035 0.000 0.991 173 Y HN -0.071 nan 8.280 nan 0.000 0.545 174 S N 0.367 116.202 115.700 0.226 0.000 2.387 174 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 174 S C 1.860 176.513 174.600 0.090 0.000 1.026 174 S CA 1.167 59.475 58.200 0.179 0.000 0.972 174 S CB -0.090 63.260 63.200 0.250 0.000 0.814 174 S HN 0.376 nan 8.310 nan 0.000 0.477 175 K N 0.780 121.210 120.400 0.050 0.000 2.148 175 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 175 K C 1.958 178.584 176.600 0.042 0.000 1.050 175 K CA 1.039 57.336 56.287 0.017 0.000 0.942 175 K CB -0.230 32.260 32.500 -0.017 0.000 0.724 175 K HN 0.400 nan 8.250 nan 0.000 0.446 176 A N 1.274 124.144 122.820 0.083 0.000 2.235 176 A HA -0.031 4.289 4.320 -0.000 0.000 0.208 176 A C -0.005 177.628 177.584 0.081 0.000 1.172 176 A CA 0.204 52.299 52.037 0.098 0.000 0.786 176 A CB -0.193 18.914 19.000 0.179 0.000 0.804 176 A HN 0.401 nan 8.150 nan 0.000 0.479 177 N N -2.316 116.428 118.700 0.073 0.000 2.882 177 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 177 N C 0.211 175.751 175.510 0.049 0.000 1.079 177 N CA 0.869 53.951 53.050 0.054 0.000 0.800 177 N CB -1.870 36.641 38.487 0.040 0.000 1.124 177 N HN 0.770 nan 8.380 nan 0.000 0.557 178 A N 0.021 122.881 122.820 0.067 0.000 2.425 178 A HA 0.660 4.980 4.320 -0.000 0.000 0.249 178 A C 1.369 178.968 177.584 0.026 0.000 1.084 178 A CA 0.628 52.684 52.037 0.031 0.000 0.781 178 A CB 0.567 19.584 19.000 0.029 0.000 1.019 178 A HN 0.395 nan 8.150 nan 0.000 0.490 179 A N 2.157 124.978 122.820 0.002 0.000 1.956 179 A HA 0.490 4.810 4.320 -0.000 0.000 0.212 179 A C 0.773 178.328 177.584 -0.048 0.000 1.188 179 A CA 1.076 53.099 52.037 -0.023 0.000 0.675 179 A CB -0.025 18.965 19.000 -0.017 0.000 0.845 179 A HN 0.878 nan 8.150 nan 0.000 0.455 180 V N -1.672 118.220 119.914 -0.037 0.000 3.160 180 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 180 V C -1.292 174.773 176.094 -0.048 0.000 1.181 180 V CA -0.449 61.823 62.300 -0.047 0.000 1.047 180 V CB 2.194 34.004 31.823 -0.021 0.000 1.068 180 V HN 0.223 nan 8.190 nan 0.000 0.441 181 V N 2.423 122.305 119.914 -0.053 0.000 2.623 181 V HA 0.865 4.985 4.120 -0.000 0.000 0.304 181 V C -0.970 175.129 176.094 0.008 0.000 1.054 181 V CA 0.002 62.274 62.300 -0.047 0.000 0.882 181 V CB 1.718 33.470 31.823 -0.119 0.000 1.002 181 V HN 1.160 nan 8.190 nan 0.000 0.424 182 E N 5.698 125.919 120.200 0.035 0.000 2.296 182 E HA 0.568 4.918 4.350 -0.000 0.000 0.224 182 E C -0.496 176.156 176.600 0.086 0.000 0.949 182 E CA -0.653 55.798 56.400 0.085 0.000 0.879 182 E CB 1.225 30.978 29.700 0.088 0.000 1.922 182 E HN 0.408 nan 8.360 nan 0.000 0.437 183 M N -0.583 119.075 119.600 0.097 0.000 2.340 183 M HA 0.371 4.851 4.480 -0.000 0.000 0.345 183 M C -0.217 176.111 176.300 0.047 0.000 1.008 183 M CA 0.233 55.580 55.300 0.079 0.000 0.987 183 M CB 0.725 33.382 32.600 0.095 0.000 1.598 183 M HN 0.474 nan 8.290 nan 0.000 0.569 184 E N -0.392 119.834 120.200 0.043 0.000 2.555 184 E HA 0.137 4.487 4.350 -0.000 0.000 0.209 184 E C 1.273 177.912 176.600 0.065 0.000 0.847 184 E CA -0.072 56.337 56.400 0.016 0.000 1.438 184 E CB 0.281 29.904 29.700 -0.129 0.000 1.420 184 E HN 0.101 nan 8.360 nan 0.000 0.755 185 L N 1.634 122.885 121.223 0.046 0.000 1.990 185 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 185 L C 2.137 179.016 176.870 0.015 0.000 1.072 185 L CA 2.451 57.304 54.840 0.023 0.000 0.755 185 L CB -0.903 41.166 42.059 0.018 0.000 0.889 185 L HN 0.193 nan 8.230 nan 0.000 0.432 186 A N -2.015 120.815 122.820 0.017 0.000 1.917 186 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 186 A C 2.279 179.881 177.584 0.031 0.000 1.182 186 A CA 2.557 54.600 52.037 0.011 0.000 0.633 186 A CB -1.274 17.729 19.000 0.004 0.000 0.819 186 A HN 0.542 nan 8.150 nan 0.000 0.448 187 T N -0.018 114.574 114.554 0.063 0.000 2.684 187 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 187 T C 1.844 176.628 174.700 0.140 0.000 1.036 187 T CA 1.606 63.767 62.100 0.101 0.000 1.148 187 T CB -0.416 68.526 68.868 0.123 0.000 0.863 187 T HN 0.366 nan 8.240 nan 0.000 0.436 188 L N 0.678 121.977 121.223 0.127 0.000 2.046 188 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 188 L C 2.288 179.089 176.870 -0.115 0.000 1.077 188 L CA 1.749 56.503 54.840 -0.143 0.000 0.747 188 L CB -0.639 41.125 42.059 -0.493 0.000 0.896 188 L HN 0.266 nan 8.230 nan 0.000 0.432 189 M N -1.919 117.648 119.600 -0.054 0.000 2.117 189 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 189 M C 2.075 178.389 176.300 0.023 0.000 1.065 189 M CA 1.682 56.968 55.300 -0.025 0.000 1.114 189 M CB -0.390 32.205 32.600 -0.009 0.000 1.361 189 M HN 0.154 nan 8.290 nan 0.000 0.408 190 V N 0.583 120.520 119.914 0.038 0.000 2.307 190 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 190 V C 2.193 178.289 176.094 0.004 0.000 1.045 190 V CA 1.747 64.077 62.300 0.051 0.000 1.024 190 V CB -0.568 31.261 31.823 0.010 0.000 0.651 190 V HN 0.433 nan 8.190 nan 0.000 0.449 191 I N 0.780 121.355 120.570 0.009 0.000 2.264 191 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 191 I C 2.571 178.685 176.117 -0.006 0.000 1.111 191 I CA 1.660 62.964 61.300 0.006 0.000 1.382 191 I CB -0.913 37.128 38.000 0.069 0.000 1.060 191 I HN 0.419 nan 8.210 nan 0.000 0.418 192 G N 0.676 109.465 108.800 -0.018 0.000 2.433 192 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 192 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 192 G C 1.774 176.679 174.900 0.009 0.000 1.186 192 G CA 1.576 46.660 45.100 -0.027 0.000 0.779 192 G HN 0.452 nan 8.290 nan 0.000 0.543 193 T N -0.194 114.388 114.554 0.047 0.000 2.821 193 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 193 T C 2.450 177.187 174.700 0.061 0.000 1.046 193 T CA 1.133 63.289 62.100 0.093 0.000 1.139 193 T CB -0.308 68.691 68.868 0.218 0.000 0.871 193 T HN 0.182 nan 8.240 nan 0.000 0.454 194 L N -0.169 121.056 121.223 0.002 0.000 2.141 194 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 194 L C 2.881 179.737 176.870 -0.024 0.000 1.094 194 L CA 0.910 55.719 54.840 -0.052 0.000 0.763 194 L CB -0.308 41.681 42.059 -0.118 0.000 0.908 194 L HN 0.134 nan 8.230 nan 0.000 0.437 195 R N 0.267 120.761 120.500 -0.010 0.000 2.334 195 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 195 R C 0.170 176.474 176.300 0.007 0.000 0.905 195 R CA -0.071 56.026 56.100 -0.004 0.000 1.064 195 R CB 0.062 30.359 30.300 -0.005 0.000 1.046 195 R HN 0.224 nan 8.270 nan 0.000 0.508 196 K N 0.281 120.690 120.400 0.016 0.000 3.117 196 K HA -0.114 4.206 4.320 -0.000 0.000 0.269 196 K C -0.799 175.813 176.600 0.021 0.000 1.098 196 K CA 0.457 56.760 56.287 0.028 0.000 0.785 196 K CB -1.598 30.921 32.500 0.032 0.000 1.242 196 K HN -0.059 nan 8.250 nan 0.000 0.491 197 V N 1.217 121.132 119.914 0.003 0.000 2.459 197 V HA 0.206 4.326 4.120 -0.000 0.000 0.295 197 V C 0.486 176.565 176.094 -0.026 0.000 1.029 197 V CA -0.761 61.525 62.300 -0.022 0.000 0.874 197 V CB 1.763 33.558 31.823 -0.047 0.000 0.985 197 V HN 0.109 nan 8.190 nan 0.000 0.438 198 K N 2.955 123.338 120.400 -0.028 0.000 2.298 198 K HA 0.505 4.825 4.320 -0.000 0.000 0.280 198 K C 0.207 176.768 176.600 -0.065 0.000 1.032 198 K CA -0.110 56.163 56.287 -0.023 0.000 0.958 198 K CB 1.079 33.581 32.500 0.003 0.000 0.978 198 K HN 0.925 nan 8.250 nan 0.000 0.472 199 T N -1.211 113.309 114.554 -0.057 0.000 2.901 199 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 199 T C -0.043 174.627 174.700 -0.051 0.000 1.084 199 T CA -0.879 61.168 62.100 -0.088 0.000 1.008 199 T CB 2.192 70.989 68.868 -0.118 0.000 1.170 199 T HN 0.652 nan 8.240 nan 0.000 0.509 200 G N -1.282 107.482 108.800 -0.060 0.000 2.608 200 G HA2 0.732 4.692 3.960 -0.000 0.000 0.291 200 G HA3 0.732 4.692 3.960 -0.000 0.000 0.291 200 G C -0.865 174.023 174.900 -0.021 0.000 1.425 200 G CA -0.446 44.647 45.100 -0.010 0.000 0.787 200 G HN 1.273 nan 8.290 nan 0.000 0.484 201 G N -0.878 107.932 108.800 0.018 0.000 2.759 201 G HA2 0.622 4.582 3.960 -0.000 0.000 0.297 201 G HA3 0.622 4.582 3.960 -0.000 0.000 0.297 201 G C -1.325 173.592 174.900 0.028 0.000 1.434 201 G CA -0.596 44.514 45.100 0.016 0.000 0.980 201 G HN 0.721 nan 8.290 nan 0.000 0.531 202 I N 1.324 121.904 120.570 0.017 0.000 2.498 202 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 202 I C -0.637 175.496 176.117 0.026 0.000 1.032 202 I CA -0.807 60.502 61.300 0.014 0.000 1.073 202 I CB 2.173 40.165 38.000 -0.013 0.000 1.251 202 I HN 0.142 nan 8.210 nan 0.000 0.426 203 L N 6.239 127.483 121.223 0.035 0.000 2.388 203 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 203 L C -0.818 176.073 176.870 0.036 0.000 0.998 203 L CA -0.726 54.137 54.840 0.039 0.000 0.817 203 L CB 3.089 45.177 42.059 0.048 0.000 1.338 203 L HN 0.543 nan 8.230 nan 0.000 0.414 204 I N 1.698 122.285 120.570 0.029 0.000 2.433 204 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 204 I C -0.600 175.531 176.117 0.022 0.000 1.001 204 I CA -0.779 60.534 61.300 0.021 0.000 1.119 204 I CB 1.898 39.900 38.000 0.003 0.000 1.289 204 I HN 0.253 nan 8.210 nan 0.000 0.438 205 V N 7.279 127.205 119.914 0.020 0.000 2.508 205 V HA 0.106 4.226 4.120 -0.000 0.000 0.281 205 V C 0.428 176.523 176.094 0.003 0.000 1.041 205 V CA -0.062 62.249 62.300 0.018 0.000 1.016 205 V CB 0.962 32.788 31.823 0.005 0.000 0.984 205 V HN 0.876 nan 8.190 nan 0.000 0.478 206 D N 2.202 122.611 120.400 0.015 0.000 2.431 206 D HA 0.407 5.047 4.640 -0.000 0.000 0.213 206 D C 0.486 176.759 176.300 -0.045 0.000 1.130 206 D CA 0.562 54.510 54.000 -0.088 0.000 0.834 206 D CB 1.031 41.726 40.800 -0.175 0.000 0.985 206 D HN 0.740 nan 8.370 nan 0.000 0.504 207 G N -1.131 107.749 108.800 0.134 0.000 2.327 207 G HA2 0.324 4.284 3.960 -0.000 0.000 0.291 207 G HA3 0.324 4.284 3.960 -0.000 0.000 0.291 207 G C -1.884 173.144 174.900 0.214 0.000 1.290 207 G CA -0.372 44.897 45.100 0.283 0.000 0.857 207 G HN 0.341 nan 8.290 nan 0.000 0.520 208 C N 2.332 121.746 119.300 0.190 0.000 2.478 208 C HA 0.711 5.171 4.460 -0.000 0.000 0.334 208 C C -1.129 173.598 174.990 -0.438 0.000 1.106 208 C CA -1.344 57.611 59.018 -0.104 0.000 1.363 208 C CB 1.320 29.044 27.740 -0.026 0.000 1.941 208 C HN 0.583 nan 8.230 nan 0.000 0.436 209 P HA -0.130 nan 4.420 nan 0.000 0.222 209 P C 1.249 177.995 177.300 -0.923 0.000 1.142 209 P CA 1.524 63.481 63.100 -1.904 0.000 0.788 209 P CB -0.069 30.561 31.700 -1.783 0.000 0.767 210 F N 0.383 120.074 119.950 -0.433 0.000 2.407 210 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 210 F C 1.900 177.621 175.800 -0.133 0.000 1.097 210 F CA 0.517 58.376 58.000 -0.235 0.000 1.422 210 F CB -0.147 38.760 39.000 -0.155 0.000 1.067 210 F HN -0.118 nan 8.300 nan 0.000 0.539 211 K N -1.246 119.190 120.400 0.060 0.000 2.676 211 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 211 K C 0.583 177.321 176.600 0.230 0.000 1.084 211 K CA -0.359 56.005 56.287 0.129 0.000 1.057 211 K CB 0.121 32.699 32.500 0.130 0.000 0.791 211 K HN 0.092 nan 8.250 nan 0.000 0.484 212 W N 2.524 123.844 121.300 0.034 0.000 2.363 212 W HA -0.170 4.490 4.660 -0.000 0.000 0.296 212 W C 1.579 178.113 176.519 0.024 0.000 1.212 212 W CA 1.551 58.903 57.345 0.011 0.000 1.260 212 W CB -0.645 28.768 29.460 -0.078 0.000 1.131 212 W HN 0.331 nan 8.180 nan 0.000 0.530 213 D N -0.252 120.304 120.400 0.261 0.000 2.309 213 D HA -0.199 4.441 4.640 -0.000 0.000 0.212 213 D C 1.121 177.496 176.300 0.125 0.000 0.968 213 D CA 1.288 55.384 54.000 0.159 0.000 0.882 213 D CB -0.923 39.950 40.800 0.121 0.000 0.918 213 D HN 0.285 nan 8.370 nan 0.000 0.503 214 E N -0.618 119.665 120.200 0.138 0.000 2.474 214 E HA 0.262 4.612 4.350 -0.000 0.000 0.194 214 E C 1.045 177.716 176.600 0.119 0.000 1.041 214 E CA 0.328 56.794 56.400 0.109 0.000 0.874 214 E CB 0.292 30.052 29.700 0.101 0.000 0.914 214 E HN 0.441 nan 8.360 nan 0.000 0.498 215 G N 2.652 111.545 108.800 0.154 0.000 2.131 215 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.223 215 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.223 215 G C -0.100 174.921 174.900 0.201 0.000 0.990 215 G CA 0.063 45.257 45.100 0.156 0.000 0.671 215 G HN 0.251 nan 8.290 nan 0.000 0.521 216 D N 0.106 120.655 120.400 0.248 0.000 2.545 216 D HA 0.517 5.157 4.640 -0.000 0.000 0.227 216 D C -0.266 176.281 176.300 0.411 0.000 1.150 216 D CA 0.014 54.169 54.000 0.258 0.000 1.046 216 D CB -0.709 40.223 40.800 0.221 0.000 1.098 216 D HN 0.282 nan 8.370 nan 0.000 0.502 217 F N 1.229 121.249 119.950 0.115 0.000 2.703 217 F HA 0.300 4.827 4.527 0.000 0.000 0.308 217 F C -1.916 173.900 175.800 0.027 0.000 1.126 217 F CA -0.927 57.116 58.000 0.071 0.000 0.959 217 F CB 1.608 40.567 39.000 -0.069 0.000 1.297 217 F HN -0.169 nan 8.300 nan 0.000 0.441 218 D N 3.733 123.585 120.400 -0.913 0.000 2.593 218 D HA 0.294 4.934 4.640 -0.000 0.000 0.251 218 D C 0.230 176.013 176.300 -0.862 0.000 1.140 218 D CA -0.377 53.265 54.000 -0.597 0.000 0.855 218 D CB 1.676 42.281 40.800 -0.325 0.000 1.267 218 D HN 0.482 nan 8.370 nan 0.000 0.532 219 N N 1.165 119.639 118.700 -0.377 0.000 2.309 219 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 219 N C -0.227 175.193 175.510 -0.150 0.000 1.018 219 N CA 0.813 53.773 53.050 -0.151 0.000 0.876 219 N CB 0.303 38.810 38.487 0.034 0.000 0.972 219 N HN 0.408 nan 8.380 nan 0.000 0.434 220 N N 0.781 119.390 118.700 -0.152 0.000 2.354 220 N HA 0.280 5.020 4.740 -0.000 0.000 0.287 220 N C -0.357 175.084 175.510 -0.114 0.000 1.016 220 N CA -0.369 52.619 53.050 -0.102 0.000 0.871 220 N CB 2.321 40.772 38.487 -0.059 0.000 1.299 220 N HN -0.043 nan 8.380 nan 0.000 0.482 221 L N 0.876 122.043 121.223 -0.093 0.000 2.473 221 L HA 0.161 4.501 4.340 -0.000 0.000 0.268 221 L C 0.544 177.387 176.870 -0.045 0.000 1.215 221 L CA -0.656 54.138 54.840 -0.076 0.000 0.823 221 L CB 0.374 42.400 42.059 -0.055 0.000 1.099 221 L HN 0.165 nan 8.230 nan 0.000 0.483 222 V N 3.524 123.419 119.914 -0.031 0.000 2.475 222 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 222 V C -1.239 174.862 176.094 0.012 0.000 1.003 222 V CA -0.694 61.603 62.300 -0.004 0.000 1.120 222 V CB 0.274 32.101 31.823 0.007 0.000 0.937 222 V HN 0.730 nan 8.190 nan 0.000 0.476 223 P HA -0.242 nan 4.420 nan 0.000 0.216 223 P C 1.675 179.029 177.300 0.089 0.000 1.167 223 P CA 1.780 64.904 63.100 0.040 0.000 0.914 223 P CB 0.003 31.724 31.700 0.035 0.000 0.793 224 H N -1.045 118.019 119.070 -0.010 0.000 2.353 224 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 224 H C 2.019 177.344 175.328 -0.005 0.000 1.090 224 H CA 0.905 56.950 56.048 -0.006 0.000 1.327 224 H CB 0.079 29.840 29.762 -0.002 0.000 1.383 224 H HN 0.032 nan 8.280 nan 0.000 0.508 225 Q N 0.556 120.325 119.800 -0.051 0.000 2.124 225 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 225 Q C 2.503 178.453 176.000 -0.082 0.000 0.977 225 Q CA 0.767 56.501 55.803 -0.116 0.000 0.850 225 Q CB -0.349 28.361 28.738 -0.047 0.000 0.901 225 Q HN 0.413 nan 8.270 nan 0.000 0.429 226 L N 1.149 122.349 121.223 -0.038 0.000 2.093 226 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 226 L C 2.202 179.052 176.870 -0.033 0.000 1.085 226 L CA 1.910 56.732 54.840 -0.031 0.000 0.755 226 L CB -0.540 41.507 42.059 -0.020 0.000 0.904 226 L HN 0.221 nan 8.230 nan 0.000 0.435 227 E N -0.804 119.387 120.200 -0.014 0.000 2.077 227 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 227 E C 1.780 178.362 176.600 -0.030 0.000 0.989 227 E CA 1.243 57.647 56.400 0.005 0.000 0.800 227 E CB -0.014 29.744 29.700 0.095 0.000 0.746 227 E HN 0.564 nan 8.360 nan 0.000 0.452 228 N N 0.730 119.370 118.700 -0.100 0.000 2.058 228 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 228 N C 1.926 177.394 175.510 -0.070 0.000 1.037 228 N CA 1.521 54.503 53.050 -0.113 0.000 0.848 228 N CB -0.476 37.885 38.487 -0.210 0.000 1.021 228 N HN 0.305 nan 8.380 nan 0.000 0.422 229 M N 0.709 120.269 119.600 -0.067 0.000 2.082 229 M HA -0.145 4.335 4.480 -0.000 0.000 0.258 229 M C 1.815 178.087 176.300 -0.047 0.000 1.069 229 M CA 1.514 56.784 55.300 -0.049 0.000 1.102 229 M CB -0.113 32.465 32.600 -0.037 0.000 1.336 229 M HN 0.049 nan 8.290 nan 0.000 0.404 230 I N 0.101 120.641 120.570 -0.050 0.000 2.286 230 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 230 I C 2.254 178.328 176.117 -0.072 0.000 1.115 230 I CA 1.371 62.634 61.300 -0.062 0.000 1.392 230 I CB -0.450 37.511 38.000 -0.065 0.000 1.065 230 I HN 0.355 nan 8.210 nan 0.000 0.418 231 K N 0.811 121.183 120.400 -0.045 0.000 2.057 231 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 231 K C 2.079 178.685 176.600 0.011 0.000 1.049 231 K CA 1.313 57.594 56.287 -0.009 0.000 0.931 231 K CB -0.119 32.403 32.500 0.035 0.000 0.714 231 K HN 0.290 nan 8.250 nan 0.000 0.440 232 I N 1.014 121.576 120.570 -0.015 0.000 2.226 232 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 232 I C 2.534 178.628 176.117 -0.037 0.000 1.100 232 I CA 1.160 62.447 61.300 -0.022 0.000 1.374 232 I CB -0.410 37.564 38.000 -0.044 0.000 1.057 232 I HN 0.160 nan 8.210 nan 0.000 0.413 233 A N 0.998 123.783 122.820 -0.057 0.000 1.873 233 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 233 A C 2.296 179.811 177.584 -0.115 0.000 1.186 233 A CA 1.287 53.272 52.037 -0.087 0.000 0.616 233 A CB -0.867 18.085 19.000 -0.080 0.000 0.823 233 A HN 0.353 nan 8.150 nan 0.000 0.442 234 L N -0.597 120.564 121.223 -0.102 0.000 2.083 234 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 234 L C 2.825 179.782 176.870 0.145 0.000 1.083 234 L CA 1.100 55.879 54.840 -0.103 0.000 0.752 234 L CB -0.805 40.952 42.059 -0.504 0.000 0.899 234 L HN 0.515 nan 8.230 nan 0.000 0.433 235 G N -0.493 108.426 108.800 0.200 0.000 2.421 235 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 235 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 235 G C 1.779 176.719 174.900 0.068 0.000 1.171 235 G CA 0.803 46.045 45.100 0.237 0.000 0.775 235 G HN 0.462 nan 8.290 nan 0.000 0.543 236 A N 0.036 122.841 122.820 -0.026 0.000 1.883 236 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 236 A C 2.596 180.092 177.584 -0.146 0.000 1.186 236 A CA 1.883 53.871 52.037 -0.082 0.000 0.624 236 A CB -1.104 17.833 19.000 -0.104 0.000 0.822 236 A HN 0.428 nan 8.150 nan 0.000 0.444 237 C N -1.091 118.036 119.300 -0.288 0.000 2.413 237 C HA 0.017 4.477 4.460 -0.000 0.000 0.276 237 C C 3.328 178.058 174.990 -0.434 0.000 1.248 237 C CA 0.829 59.485 59.018 -0.603 0.000 1.742 237 C CB -1.402 25.524 27.740 -1.357 0.000 2.017 237 C HN 0.706 nan 8.230 nan 0.000 0.481 238 A N 0.529 123.284 122.820 -0.107 0.000 1.877 238 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 238 A C 2.167 179.809 177.584 0.096 0.000 1.186 238 A CA 1.688 53.848 52.037 0.205 0.000 0.620 238 A CB -0.473 18.718 19.000 0.317 0.000 0.822 238 A HN 0.687 nan 8.150 nan 0.000 0.443 239 K N -0.432 119.991 120.400 0.037 0.000 2.009 239 K HA -0.098 4.223 4.320 -0.000 0.000 0.210 239 K C 1.928 178.551 176.600 0.038 0.000 1.049 239 K CA 1.597 57.899 56.287 0.024 0.000 0.929 239 K CB -0.473 32.025 32.500 -0.003 0.000 0.714 239 K HN 0.460 nan 8.250 nan 0.000 0.440 240 L N 0.564 121.800 121.223 0.022 0.000 2.046 240 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 240 L C 2.627 179.618 176.870 0.203 0.000 1.077 240 L CA 1.119 56.017 54.840 0.096 0.000 0.747 240 L CB -0.624 41.456 42.059 0.036 0.000 0.896 240 L HN 0.231 nan 8.230 nan 0.000 0.432 241 A N -0.281 122.613 122.820 0.124 0.000 1.908 241 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 241 A C 2.373 180.077 177.584 0.200 0.000 1.181 241 A CA 2.493 54.643 52.037 0.188 0.000 0.627 241 A CB -1.021 18.127 19.000 0.246 0.000 0.818 241 A HN 0.405 nan 8.150 nan 0.000 0.445 242 T N 0.157 114.798 114.554 0.144 0.000 2.652 242 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 242 T C 1.902 176.648 174.700 0.077 0.000 1.039 242 T CA 1.876 64.035 62.100 0.099 0.000 1.153 242 T CB -0.289 68.617 68.868 0.063 0.000 0.863 242 T HN 0.589 nan 8.240 nan 0.000 0.428 243 K N 0.094 120.532 120.400 0.063 0.000 2.113 243 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 243 K C 1.888 178.424 176.600 -0.107 0.000 1.047 243 K CA 1.539 57.804 56.287 -0.036 0.000 0.928 243 K CB -0.300 32.156 32.500 -0.075 0.000 0.716 243 K HN 0.437 nan 8.250 nan 0.000 0.446 244 Y N 0.575 120.885 120.300 0.016 0.000 2.529 244 Y HA 0.107 4.657 4.550 0.000 0.000 0.290 244 Y C 1.174 177.091 175.900 0.029 0.000 1.177 244 Y CA -0.241 57.872 58.100 0.021 0.000 1.305 244 Y CB -0.113 38.361 38.460 0.023 0.000 1.047 244 Y HN 0.034 nan 8.280 nan 0.000 0.522 245 A N 0.000 122.899 122.820 0.132 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.094 52.037 0.095 0.000 0.836 245 A CB 0.000 19.048 19.000 0.080 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486