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 3d4j_1_A DATA FIRST_RESID 8 DATA SEQUENCE AAVTCTAPVN IAVIKYWGKR DEELVLPINS SLSVTLHQDQ LKTTTTAVIS DATA SEQUENCE KDFTEDRIWL NGREEDVGQP RLQACLREIR CLARXXXXXX XXXXXXXXXS DATA SEQUENCE CKVHVASVNN FPTAAGLASS AAGYACLAYT LARVYGVESD LSEVARRGSG DATA SEQUENCE SACRSLYGGF VEWQMGEQAD GKDSIARQVA PESHWPELRV LILVVSAEKK DATA SEQUENCE LTGSTVGMRA SVETSPLLRF RAESVVPARM AEMARCIRER DFPSFAQLTM DATA SEQUENCE KDSNQFHATC LDTFPPISYL NAISWRIIHL VHRFNAHHGD TKVAYTFDAG DATA SEQUENCE PNAVIFTLDD TVAEFVAAVW HGFPPGSNGD TFLKGLQVRP APLSAELQAA DATA SEQUENCE LAMEPTPGGV KYIIVTQVGP GPQILDDPCA HLLGPDGLP 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.519 177.584 -0.108 0.000 1.274 8 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 8 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 9 A N 0.908 123.574 122.820 -0.258 0.000 2.351 9 A HA 0.717 5.001 4.320 -0.060 0.000 0.257 9 A C 0.179 177.665 177.584 -0.163 0.000 1.087 9 A CA 0.162 51.980 52.037 -0.364 0.000 0.798 9 A CB 0.820 19.336 19.000 -0.807 0.000 1.033 9 A HN 2.240 nan 8.150 nan 0.000 0.488 10 V N 1.294 121.230 119.914 0.037 0.000 2.656 10 V HA 0.775 4.859 4.120 -0.060 0.000 0.307 10 V C -0.525 175.702 176.094 0.222 0.000 1.051 10 V CA -0.043 62.369 62.300 0.186 0.000 0.893 10 V CB 2.318 34.195 31.823 0.089 0.000 0.999 10 V HN 1.000 nan 8.190 nan 0.000 0.426 11 T N 5.653 120.329 114.554 0.203 0.000 2.928 11 T HA 0.595 4.909 4.350 -0.060 0.000 0.296 11 T C -0.855 173.893 174.700 0.080 0.000 1.000 11 T CA -0.277 61.899 62.100 0.126 0.000 0.989 11 T CB 1.064 69.975 68.868 0.071 0.000 1.005 11 T HN 0.874 nan 8.240 nan 0.000 0.442 12 C N 2.114 121.466 119.300 0.086 0.000 2.913 12 C HA 0.968 5.392 4.460 -0.060 0.000 0.322 12 C C 0.399 175.402 174.990 0.022 0.000 1.292 12 C CA -0.830 58.237 59.018 0.083 0.000 1.649 12 C CB 1.809 29.668 27.740 0.197 0.000 2.139 12 C HN 1.031 nan 8.230 nan 0.000 0.475 13 T N -0.704 113.835 114.554 -0.026 0.000 2.907 13 T HA 0.863 5.177 4.350 -0.060 0.000 0.292 13 T C -0.765 173.877 174.700 -0.096 0.000 1.043 13 T CA -0.415 61.658 62.100 -0.046 0.000 1.003 13 T CB 1.809 70.651 68.868 -0.042 0.000 1.084 13 T HN 1.287 nan 8.240 nan 0.000 0.483 14 A N 2.549 125.332 122.820 -0.062 0.000 2.498 14 A HA 0.988 5.272 4.320 -0.060 0.000 0.298 14 A C -3.016 174.554 177.584 -0.024 0.000 1.075 14 A CA -1.962 50.023 52.037 -0.087 0.000 0.714 14 A CB 1.761 20.721 19.000 -0.065 0.000 1.299 14 A HN 0.715 nan 8.150 nan 0.000 0.407 15 P HA 0.580 nan 4.420 nan 0.000 0.285 15 P C -0.420 176.861 177.300 -0.031 0.000 1.285 15 P CA -0.402 62.679 63.100 -0.030 0.000 0.854 15 P CB 1.705 33.353 31.700 -0.087 0.000 1.180 16 V N -1.374 118.502 119.914 -0.064 0.000 3.109 16 V HA 0.733 4.817 4.120 -0.060 0.000 0.317 16 V C -0.305 175.739 176.094 -0.084 0.000 1.074 16 V CA -0.767 61.459 62.300 -0.123 0.000 1.033 16 V CB 0.769 32.417 31.823 -0.291 0.000 1.111 16 V HN 0.870 nan 8.190 nan 0.000 0.458 17 N N -0.185 118.478 118.700 -0.062 0.000 2.396 17 N HA 0.618 5.323 4.740 -0.060 0.000 0.275 17 N C -1.535 173.984 175.510 0.016 0.000 1.218 17 N CA -0.914 52.127 53.050 -0.014 0.000 0.812 17 N CB 1.922 40.415 38.487 0.009 0.000 1.592 17 N HN 0.605 nan 8.380 nan 0.000 0.480 18 I N 0.825 121.443 120.570 0.080 0.000 2.339 18 I HA 0.475 4.609 4.170 -0.060 0.000 0.290 18 I C 0.207 176.430 176.117 0.176 0.000 0.994 18 I CA -0.930 60.446 61.300 0.127 0.000 1.191 18 I CB 0.751 38.867 38.000 0.193 0.000 1.343 18 I HN 0.859 nan 8.210 nan 0.000 0.458 19 A N 5.964 128.859 122.820 0.125 0.000 2.404 19 A HA 0.409 4.693 4.320 -0.060 0.000 0.273 19 A C 1.083 178.721 177.584 0.090 0.000 1.144 19 A CA -0.289 51.818 52.037 0.116 0.000 0.806 19 A CB 0.459 19.519 19.000 0.100 0.000 1.080 19 A HN 0.714 nan 8.150 nan 0.000 0.509 20 V N 1.410 121.360 119.914 0.059 0.000 3.125 20 V HA 0.277 4.361 4.120 -0.060 0.000 0.249 20 V C 0.496 176.559 176.094 -0.053 0.000 1.113 20 V CA 0.451 62.715 62.300 -0.060 0.000 1.106 20 V CB -0.325 31.395 31.823 -0.172 0.000 0.768 20 V HN 0.608 nan 8.190 nan 0.000 0.468 21 I N 2.017 122.590 120.570 0.005 0.000 2.390 21 I HA 0.494 4.628 4.170 -0.060 0.000 0.283 21 I C -0.150 175.988 176.117 0.034 0.000 1.016 21 I CA -0.789 60.516 61.300 0.007 0.000 1.151 21 I CB 1.079 39.087 38.000 0.013 0.000 1.293 21 I HN 0.196 nan 8.210 nan 0.000 0.458 22 K N 5.072 125.478 120.400 0.010 0.000 2.401 22 K HA 0.061 4.345 4.320 -0.060 0.000 0.278 22 K C -0.457 176.174 176.600 0.051 0.000 1.018 22 K CA -0.011 56.259 56.287 -0.028 0.000 0.981 22 K CB 0.383 32.753 32.500 -0.216 0.000 0.933 22 K HN 0.335 nan 8.250 nan 0.000 0.477 23 Y N 3.816 124.097 120.300 -0.032 0.000 2.383 23 Y HA 0.318 4.833 4.550 -0.058 0.000 0.344 23 Y C -1.364 174.598 175.900 0.105 0.000 0.986 23 Y CA -1.224 56.886 58.100 0.016 0.000 1.175 23 Y CB 0.511 39.049 38.460 0.130 0.000 1.152 23 Y HN 0.606 nan 8.280 nan 0.000 0.511 24 W N 7.782 128.834 121.300 -0.414 0.000 2.916 24 W HA 0.478 5.100 4.660 -0.062 0.000 0.317 24 W C -1.150 175.233 176.519 -0.227 0.000 1.047 24 W CA -0.374 56.679 57.345 -0.486 0.000 1.234 24 W CB 1.301 30.590 29.460 -0.284 0.000 1.143 24 W HN 1.081 nan 8.180 nan 0.000 0.372 25 G N 3.687 112.144 108.800 -0.571 0.000 3.187 25 G HA2 -0.070 3.854 3.960 -0.060 0.000 0.682 25 G HA3 -0.070 3.854 3.960 -0.060 0.000 0.682 25 G C -1.648 173.207 174.900 -0.076 0.000 1.266 25 G CA -1.107 43.807 45.100 -0.309 0.000 0.902 25 G HN 0.284 nan 8.290 nan 0.000 0.589 26 K N 0.744 121.106 120.400 -0.063 0.000 2.123 26 K HA 0.571 4.855 4.320 -0.060 0.000 0.259 26 K C 1.350 177.942 176.600 -0.013 0.000 0.960 26 K CA -0.780 55.517 56.287 0.017 0.000 0.872 26 K CB 1.888 34.410 32.500 0.037 0.000 1.079 26 K HN 0.680 nan 8.250 nan 0.000 0.440 27 R N 0.039 120.533 120.500 -0.009 0.000 2.308 27 R HA 0.134 4.438 4.340 -0.060 0.000 0.202 27 R C -0.339 175.958 176.300 -0.005 0.000 0.898 27 R CA 0.176 56.268 56.100 -0.014 0.000 1.046 27 R CB 0.507 30.793 30.300 -0.024 0.000 1.026 27 R HN 0.426 nan 8.270 nan 0.000 0.512 28 D N 0.997 121.400 120.400 0.004 0.000 2.470 28 D HA 0.052 4.656 4.640 -0.060 0.000 0.233 28 D C -0.064 176.246 176.300 0.018 0.000 1.372 28 D CA -0.234 53.771 54.000 0.009 0.000 0.994 28 D CB 1.548 42.355 40.800 0.011 0.000 1.377 28 D HN 0.052 nan 8.370 nan 0.000 0.586 29 E N 1.848 122.053 120.200 0.009 0.000 2.274 29 E HA -0.147 4.167 4.350 -0.060 0.000 0.194 29 E C 1.051 177.655 176.600 0.008 0.000 0.996 29 E CA 0.667 57.073 56.400 0.009 0.000 0.840 29 E CB 0.678 30.376 29.700 -0.003 0.000 0.772 29 E HN 0.496 nan 8.360 nan 0.000 0.491 30 E N 1.351 121.555 120.200 0.007 0.000 2.021 30 E HA -0.058 4.256 4.350 -0.060 0.000 0.189 30 E C 1.922 178.525 176.600 0.004 0.000 0.980 30 E CA 0.853 57.255 56.400 0.002 0.000 0.803 30 E CB -0.183 29.518 29.700 0.002 0.000 0.766 30 E HN 0.154 nan 8.360 nan 0.000 0.449 31 L N -0.020 121.210 121.223 0.012 0.000 2.554 31 L HA 0.122 4.426 4.340 -0.060 0.000 0.226 31 L C -0.048 176.843 176.870 0.035 0.000 1.137 31 L CA -0.070 54.781 54.840 0.017 0.000 0.863 31 L CB 0.265 42.337 42.059 0.022 0.000 0.985 31 L HN -0.066 nan 8.230 nan 0.000 0.451 32 V N 1.048 120.990 119.914 0.047 0.000 5.999 32 V HA -0.238 3.846 4.120 -0.060 0.000 0.275 32 V C -0.381 175.813 176.094 0.167 0.000 0.606 32 V CA 0.465 62.821 62.300 0.092 0.000 0.836 32 V CB -2.112 29.744 31.823 0.056 0.000 0.869 32 V HN 0.218 nan 8.190 nan 0.000 0.497 33 L N 4.820 126.109 121.223 0.110 0.000 2.333 33 L HA 0.662 4.966 4.340 -0.060 0.000 0.280 33 L C -1.858 174.996 176.870 -0.026 0.000 1.004 33 L CA -1.817 53.061 54.840 0.063 0.000 0.820 33 L CB 2.705 44.778 42.059 0.023 0.000 1.247 33 L HN 0.192 nan 8.230 nan 0.000 0.416 34 P HA 0.152 nan 4.420 nan 0.000 0.277 34 P C 0.697 177.891 177.300 -0.177 0.000 1.240 34 P CA -0.414 62.536 63.100 -0.250 0.000 0.798 34 P CB 1.377 32.598 31.700 -0.798 0.000 0.979 35 I N -0.738 119.780 120.570 -0.086 0.000 3.291 35 I HA 0.039 4.173 4.170 -0.060 0.000 0.279 35 I C -0.031 176.032 176.117 -0.089 0.000 1.294 35 I CA 0.223 61.481 61.300 -0.069 0.000 1.428 35 I CB -0.832 37.151 38.000 -0.028 0.000 1.070 35 I HN 0.311 nan 8.210 nan 0.000 0.478 36 N N -0.775 117.846 118.700 -0.131 0.000 2.823 36 N HA 0.345 5.049 4.740 -0.060 0.000 0.251 36 N C -1.083 174.283 175.510 -0.239 0.000 1.392 36 N CA -0.741 52.226 53.050 -0.138 0.000 0.864 36 N CB 1.362 39.808 38.487 -0.067 0.000 1.481 36 N HN -0.059 nan 8.380 nan 0.000 0.508 37 S N -0.178 115.399 115.700 -0.204 0.000 2.645 37 S HA 0.747 5.181 4.470 -0.060 0.000 0.266 37 S C -0.436 174.088 174.600 -0.126 0.000 1.258 37 S CA -0.528 57.529 58.200 -0.237 0.000 0.990 37 S CB 0.367 63.483 63.200 -0.140 0.000 0.967 37 S HN 0.813 nan 8.310 nan 0.000 0.556 38 S N 0.790 116.457 115.700 -0.055 0.000 2.564 38 S HA 0.728 5.162 4.470 -0.060 0.000 0.274 38 S C -1.553 173.116 174.600 0.115 0.000 1.124 38 S CA -0.858 57.381 58.200 0.066 0.000 0.869 38 S CB 1.350 64.648 63.200 0.163 0.000 1.105 38 S HN 0.453 nan 8.310 nan 0.000 0.472 39 L N 2.618 123.908 121.223 0.111 0.000 2.385 39 L HA 0.864 5.168 4.340 -0.060 0.000 0.273 39 L C -0.408 176.555 176.870 0.156 0.000 0.990 39 L CA 0.008 54.928 54.840 0.132 0.000 0.821 39 L CB 1.593 43.717 42.059 0.107 0.000 1.279 39 L HN 1.221 nan 8.230 nan 0.000 0.412 40 S N 3.627 119.437 115.700 0.184 0.000 2.661 40 S HA 0.877 5.311 4.470 -0.060 0.000 0.285 40 S C -1.085 173.633 174.600 0.197 0.000 1.138 40 S CA -0.723 57.587 58.200 0.183 0.000 0.855 40 S CB 1.996 65.284 63.200 0.146 0.000 1.136 40 S HN 0.339 nan 8.310 nan 0.000 0.484 41 V N 1.535 121.555 119.914 0.176 0.000 2.417 41 V HA 0.500 4.584 4.120 -0.060 0.000 0.291 41 V C -0.048 176.039 176.094 -0.011 0.000 1.024 41 V CA -0.573 61.750 62.300 0.038 0.000 0.861 41 V CB 1.552 33.507 31.823 0.220 0.000 0.985 41 V HN 1.011 nan 8.190 nan 0.000 0.436 42 T N 6.676 121.157 114.554 -0.122 0.000 2.761 42 T HA 0.467 4.781 4.350 -0.060 0.000 0.296 42 T C 0.078 174.719 174.700 -0.097 0.000 0.934 42 T CA -0.099 61.946 62.100 -0.092 0.000 1.091 42 T CB 0.170 68.976 68.868 -0.103 0.000 0.896 42 T HN 0.336 nan 8.240 nan 0.000 0.515 43 L N 2.782 123.965 121.223 -0.067 0.000 2.439 43 L HA 0.308 4.612 4.340 -0.060 0.000 0.261 43 L C 1.072 177.923 176.870 -0.032 0.000 1.153 43 L CA -0.982 53.831 54.840 -0.045 0.000 0.808 43 L CB 0.376 42.402 42.059 -0.054 0.000 1.126 43 L HN 0.577 nan 8.230 nan 0.000 0.460 44 H N 1.751 120.789 119.070 -0.053 0.000 2.848 44 H HA 0.022 4.543 4.556 -0.059 0.000 0.317 44 H C 0.482 175.797 175.328 -0.021 0.000 1.046 44 H CA 0.391 56.416 56.048 -0.038 0.000 1.470 44 H CB 1.201 30.942 29.762 -0.034 0.000 1.483 44 H HN 0.595 nan 8.280 nan 0.000 0.548 45 Q N 2.727 122.510 119.800 -0.030 0.000 2.368 45 Q HA -0.138 4.166 4.340 -0.060 0.000 0.210 45 Q C 1.019 177.136 176.000 0.195 0.000 0.982 45 Q CA 1.059 56.899 55.803 0.063 0.000 0.884 45 Q CB 0.326 29.035 28.738 -0.048 0.000 0.933 45 Q HN 0.650 nan 8.270 nan 0.000 0.460 46 D N 0.012 120.696 120.400 0.474 0.000 2.117 46 D HA -0.161 4.443 4.640 -0.060 0.000 0.197 46 D C 1.621 177.970 176.300 0.082 0.000 0.987 46 D CA 1.236 55.344 54.000 0.181 0.000 0.829 46 D CB 0.188 40.943 40.800 -0.075 0.000 0.961 46 D HN 0.209 nan 8.370 nan 0.000 0.460 47 Q N -0.667 119.189 119.800 0.095 0.000 2.178 47 Q HA 0.283 4.587 4.340 -0.060 0.000 0.195 47 Q C 0.277 176.332 176.000 0.091 0.000 0.960 47 Q CA 0.567 56.405 55.803 0.058 0.000 0.843 47 Q CB 0.415 29.174 28.738 0.035 0.000 0.927 47 Q HN 0.184 nan 8.270 nan 0.000 0.487 48 L N 1.239 122.536 121.223 0.122 0.000 2.362 48 L HA 0.578 4.882 4.340 -0.060 0.000 0.275 48 L C -0.820 176.183 176.870 0.221 0.000 0.998 48 L CA -0.814 54.155 54.840 0.215 0.000 0.820 48 L CB 1.914 44.078 42.059 0.175 0.000 1.270 48 L HN 0.043 nan 8.230 nan 0.000 0.415 49 K N 0.525 121.090 120.400 0.274 0.000 2.607 49 K HA 0.650 4.934 4.320 -0.060 0.000 0.287 49 K C -1.505 175.138 176.600 0.072 0.000 0.996 49 K CA -0.816 55.578 56.287 0.178 0.000 0.876 49 K CB 1.966 34.499 32.500 0.055 0.000 1.496 49 K HN 0.272 nan 8.250 nan 0.000 0.415 50 T N 1.654 116.247 114.554 0.064 0.000 2.786 50 T HA 0.363 4.677 4.350 -0.060 0.000 0.283 50 T C -0.915 173.763 174.700 -0.036 0.000 0.992 50 T CA -0.480 61.602 62.100 -0.030 0.000 0.954 50 T CB 1.503 70.409 68.868 0.063 0.000 0.934 50 T HN 0.517 nan 8.240 nan 0.000 0.440 51 T N 3.454 117.969 114.554 -0.064 0.000 2.837 51 T HA 0.591 4.905 4.350 -0.060 0.000 0.285 51 T C -0.084 174.603 174.700 -0.021 0.000 0.984 51 T CA -0.435 61.642 62.100 -0.038 0.000 1.049 51 T CB 1.009 69.849 68.868 -0.047 0.000 0.947 51 T HN 0.511 nan 8.240 nan 0.000 0.472 52 T N 2.852 117.410 114.554 0.007 0.000 2.921 52 T HA 0.530 4.844 4.350 -0.060 0.000 0.297 52 T C -0.497 174.236 174.700 0.056 0.000 1.013 52 T CA -0.587 61.528 62.100 0.025 0.000 0.990 52 T CB 1.619 70.504 68.868 0.027 0.000 1.023 52 T HN 0.513 nan 8.240 nan 0.000 0.447 53 T N 2.523 117.113 114.554 0.061 0.000 2.824 53 T HA 0.792 5.106 4.350 -0.060 0.000 0.282 53 T C -0.658 174.086 174.700 0.073 0.000 0.993 53 T CA -0.616 61.537 62.100 0.087 0.000 0.967 53 T CB 1.523 70.444 68.868 0.089 0.000 0.960 53 T HN 0.798 nan 8.240 nan 0.000 0.441 54 A N 2.492 125.357 122.820 0.074 0.000 2.435 54 A HA 0.909 5.193 4.320 -0.060 0.000 0.304 54 A C -1.148 176.464 177.584 0.047 0.000 1.064 54 A CA -0.655 51.426 52.037 0.074 0.000 0.727 54 A CB 1.467 20.523 19.000 0.093 0.000 1.284 54 A HN 0.671 nan 8.150 nan 0.000 0.415 55 V N 2.329 122.284 119.914 0.069 0.000 2.971 55 V HA 0.599 4.683 4.120 -0.060 0.000 0.309 55 V C -0.705 175.529 176.094 0.233 0.000 1.130 55 V CA -0.370 61.991 62.300 0.101 0.000 0.964 55 V CB 1.926 33.814 31.823 0.110 0.000 1.029 55 V HN 0.960 nan 8.190 nan 0.000 0.427 56 I N 0.644 121.354 120.570 0.234 0.000 2.608 56 I HA 0.920 5.054 4.170 -0.060 0.000 0.295 56 I C 0.078 176.177 176.117 -0.029 0.000 1.049 56 I CA -0.343 61.094 61.300 0.228 0.000 1.063 56 I CB 1.912 39.884 38.000 -0.046 0.000 1.248 56 I HN 0.723 nan 8.210 nan 0.000 0.424 57 S N 3.073 118.640 115.700 -0.222 0.000 3.784 57 S HA -0.204 4.230 4.470 -0.060 0.000 0.636 57 S C 0.391 174.182 174.600 -1.348 0.000 2.075 57 S CA 0.844 58.649 58.200 -0.657 0.000 2.280 57 S CB -0.497 62.495 63.200 -0.346 0.000 0.330 57 S HN 1.309 nan 8.310 nan 0.000 1.762 58 K N 0.528 120.525 120.400 -0.672 0.000 3.368 58 K HA -0.177 4.107 4.320 -0.060 0.000 0.287 58 K C -0.537 175.851 176.600 -0.355 0.000 1.316 58 K CA 1.621 57.620 56.287 -0.480 0.000 0.841 58 K CB -1.815 30.369 32.500 -0.526 0.000 1.492 58 K HN 1.005 nan 8.250 nan 0.000 0.511 59 D N -0.430 119.796 120.400 -0.289 0.000 2.828 59 D HA -0.190 4.414 4.640 -0.060 0.000 0.241 59 D C -0.181 176.084 176.300 -0.058 0.000 1.142 59 D CA 1.024 54.949 54.000 -0.124 0.000 0.755 59 D CB -0.864 39.894 40.800 -0.070 0.000 1.014 59 D HN 0.253 nan 8.370 nan 0.000 0.420 60 F N 0.186 120.086 119.950 -0.085 0.000 2.587 60 F HA 0.109 4.600 4.527 -0.060 0.000 0.327 60 F C 2.020 177.829 175.800 0.015 0.000 1.232 60 F CA 0.425 58.359 58.000 -0.111 0.000 1.353 60 F CB 0.161 38.907 39.000 -0.422 0.000 1.156 60 F HN 0.201 nan 8.300 nan 0.000 0.599 61 T N 0.117 114.915 114.554 0.405 0.000 4.508 61 T HA 0.417 4.731 4.350 -0.060 0.000 0.232 61 T C -0.154 174.719 174.700 0.288 0.000 1.027 61 T CA -0.055 62.219 62.100 0.291 0.000 0.999 61 T CB -1.097 67.935 68.868 0.272 0.000 1.402 61 T HN 0.653 nan 8.240 nan 0.000 1.003 62 E N -0.013 120.319 120.200 0.221 0.000 4.179 62 E HA -0.163 4.151 4.350 -0.060 0.000 0.198 62 E C -1.131 175.586 176.600 0.195 0.000 1.422 62 E CA 0.307 56.803 56.400 0.160 0.000 2.251 62 E CB -1.054 28.708 29.700 0.103 0.000 2.090 62 E HN 0.545 nan 8.360 nan 0.000 0.508 63 D N 1.371 121.848 120.400 0.128 0.000 2.303 63 D HA 0.419 5.023 4.640 -0.060 0.000 0.236 63 D C -0.633 175.688 176.300 0.035 0.000 1.068 63 D CA -0.154 53.922 54.000 0.127 0.000 0.830 63 D CB 0.927 41.771 40.800 0.073 0.000 1.109 63 D HN 0.190 nan 8.370 nan 0.000 0.496 64 R N 2.254 122.764 120.500 0.017 0.000 2.574 64 R HA 0.593 4.897 4.340 -0.060 0.000 0.288 64 R C -0.597 175.452 176.300 -0.419 0.000 1.004 64 R CA -0.700 55.173 56.100 -0.378 0.000 0.895 64 R CB 2.197 32.087 30.300 -0.684 0.000 1.191 64 R HN 0.348 nan 8.270 nan 0.000 0.444 65 I N 2.028 122.283 120.570 -0.525 0.000 2.465 65 I HA 0.431 4.565 4.170 -0.060 0.000 0.291 65 I C -0.480 175.402 176.117 -0.391 0.000 1.014 65 I CA -0.685 60.459 61.300 -0.261 0.000 1.093 65 I CB 1.858 39.777 38.000 -0.135 0.000 1.267 65 I HN 0.336 nan 8.210 nan 0.000 0.431 66 W N 6.475 127.719 121.300 -0.093 0.000 2.573 66 W HA 0.539 5.162 4.660 -0.061 0.000 0.326 66 W C -1.171 175.303 176.519 -0.076 0.000 1.049 66 W CA -0.693 56.601 57.345 -0.085 0.000 1.220 66 W CB 2.258 31.660 29.460 -0.096 0.000 1.373 66 W HN 0.064 nan 8.180 nan 0.000 0.507 67 L N 4.416 125.711 121.223 0.121 0.000 2.406 67 L HA 0.195 4.499 4.340 -0.060 0.000 0.270 67 L C 0.637 177.534 176.870 0.044 0.000 0.982 67 L CA -0.658 54.210 54.840 0.047 0.000 0.843 67 L CB 1.000 43.058 42.059 -0.002 0.000 1.225 67 L HN 0.642 nan 8.230 nan 0.000 0.412 68 N N 2.798 121.511 118.700 0.021 0.000 2.922 68 N HA -0.267 4.437 4.740 -0.060 0.000 0.231 68 N C 1.010 176.535 175.510 0.026 0.000 0.889 68 N CA 1.901 54.951 53.050 0.001 0.000 1.027 68 N CB -0.347 38.134 38.487 -0.010 0.000 1.059 68 N HN 1.037 nan 8.380 nan 0.000 0.613 69 G N -0.609 108.237 108.800 0.078 0.000 4.220 69 G HA2 -0.132 3.792 3.960 -0.060 0.000 0.197 69 G HA3 -0.132 3.792 3.960 -0.060 0.000 0.197 69 G C -0.322 174.680 174.900 0.169 0.000 1.518 69 G CA -0.053 45.112 45.100 0.107 0.000 0.955 69 G HN 0.254 nan 8.290 nan 0.000 0.353 70 R N 1.977 122.529 120.500 0.087 0.000 2.538 70 R HA 0.391 4.695 4.340 -0.060 0.000 0.282 70 R C 0.280 176.575 176.300 -0.009 0.000 1.009 70 R CA 0.229 56.356 56.100 0.044 0.000 1.063 70 R CB 0.373 30.680 30.300 0.011 0.000 0.945 70 R HN 0.468 nan 8.270 nan 0.000 0.414 71 E N 2.769 122.906 120.200 -0.105 0.000 1.856 71 E HA -0.001 4.313 4.350 -0.060 0.000 0.263 71 E C -0.548 175.857 176.600 -0.326 0.000 1.137 71 E CA -0.260 55.884 56.400 -0.427 0.000 1.007 71 E CB 0.137 29.506 29.700 -0.552 0.000 1.117 71 E HN 0.386 nan 8.360 nan 0.000 0.438 72 E N 1.565 121.618 120.200 -0.244 0.000 2.468 72 E HA -0.074 4.240 4.350 -0.060 0.000 0.263 72 E C -0.544 175.937 176.600 -0.198 0.000 1.192 72 E CA 0.597 56.898 56.400 -0.164 0.000 1.016 72 E CB 0.459 30.093 29.700 -0.109 0.000 0.980 72 E HN 0.400 nan 8.360 nan 0.000 0.467 73 D N -0.605 119.721 120.400 -0.124 0.000 2.168 73 D HA 0.139 4.743 4.640 -0.060 0.000 0.246 73 D C 0.218 176.471 176.300 -0.080 0.000 1.050 73 D CA -0.455 53.478 54.000 -0.112 0.000 0.857 73 D CB 1.331 42.087 40.800 -0.074 0.000 1.169 73 D HN 0.139 nan 8.370 nan 0.000 0.453 74 V N 3.466 123.332 119.914 -0.080 0.000 3.078 74 V HA 0.029 4.113 4.120 -0.060 0.000 0.265 74 V C 2.187 178.270 176.094 -0.018 0.000 1.122 74 V CA 1.761 64.035 62.300 -0.044 0.000 1.141 74 V CB -0.514 31.286 31.823 -0.038 0.000 0.735 74 V HN 0.790 nan 8.190 nan 0.000 0.498 75 G N -0.637 108.150 108.800 -0.022 0.000 2.443 75 G HA2 -0.166 3.758 3.960 -0.060 0.000 0.219 75 G HA3 -0.166 3.758 3.960 -0.060 0.000 0.219 75 G C 0.719 175.619 174.900 -0.001 0.000 1.131 75 G CA -0.195 44.899 45.100 -0.010 0.000 0.775 75 G HN 0.555 nan 8.290 nan 0.000 0.547 76 Q N 1.183 120.984 119.800 0.002 0.000 2.618 76 Q HA -0.019 4.285 4.340 -0.060 0.000 0.344 76 Q C -1.166 174.846 176.000 0.021 0.000 1.073 76 Q CA -0.461 55.352 55.803 0.017 0.000 1.105 76 Q CB 0.900 29.659 28.738 0.034 0.000 1.028 76 Q HN 0.264 nan 8.270 nan 0.000 0.397 77 P HA -0.246 nan 4.420 nan 0.000 0.217 77 P C 0.539 177.843 177.300 0.007 0.000 1.148 77 P CA 1.362 64.466 63.100 0.007 0.000 0.828 77 P CB 0.267 31.967 31.700 0.000 0.000 0.783 78 R N -0.054 120.453 120.500 0.012 0.000 2.061 78 R HA 0.016 4.320 4.340 -0.060 0.000 0.230 78 R C 2.741 179.085 176.300 0.074 0.000 1.140 78 R CA 0.890 56.987 56.100 -0.006 0.000 0.940 78 R CB -1.691 28.587 30.300 -0.036 0.000 0.839 78 R HN 0.307 nan 8.270 nan 0.000 0.429 79 L N 1.146 122.457 121.223 0.147 0.000 2.042 79 L HA -0.241 4.063 4.340 -0.060 0.000 0.210 79 L C 2.916 179.833 176.870 0.080 0.000 1.076 79 L CA 1.483 56.418 54.840 0.159 0.000 0.749 79 L CB -0.486 41.628 42.059 0.091 0.000 0.893 79 L HN 0.319 nan 8.230 nan 0.000 0.432 80 Q N -0.276 119.550 119.800 0.044 0.000 2.014 80 Q HA -0.298 4.006 4.340 -0.060 0.000 0.207 80 Q C 2.278 178.287 176.000 0.014 0.000 0.993 80 Q CA 2.332 58.148 55.803 0.021 0.000 0.850 80 Q CB -0.187 28.558 28.738 0.011 0.000 0.916 80 Q HN 0.551 nan 8.270 nan 0.000 0.417 81 A N -0.073 122.753 122.820 0.010 0.000 1.940 81 A HA -0.251 4.033 4.320 -0.060 0.000 0.219 81 A C 2.376 179.960 177.584 0.000 0.000 1.176 81 A CA 1.627 53.662 52.037 -0.004 0.000 0.631 81 A CB -1.373 17.616 19.000 -0.019 0.000 0.814 81 A HN 0.698 nan 8.150 nan 0.000 0.446 82 C N -0.633 118.685 119.300 0.030 0.000 2.462 82 C HA 0.022 4.446 4.460 -0.060 0.000 0.278 82 C C 2.616 177.614 174.990 0.013 0.000 1.253 82 C CA 1.069 60.116 59.018 0.049 0.000 1.713 82 C CB -1.526 26.311 27.740 0.161 0.000 2.049 82 C HN 0.603 nan 8.230 nan 0.000 0.477 83 L N 0.334 121.566 121.223 0.016 0.000 2.187 83 L HA -0.157 4.147 4.340 -0.060 0.000 0.213 83 L C 2.908 179.748 176.870 -0.051 0.000 1.100 83 L CA 1.431 56.260 54.840 -0.017 0.000 0.765 83 L CB -0.682 41.380 42.059 0.005 0.000 0.904 83 L HN 0.397 nan 8.230 nan 0.000 0.437 84 R N -0.310 120.170 120.500 -0.034 0.000 2.056 84 R HA -0.116 4.188 4.340 -0.060 0.000 0.227 84 R C 2.337 178.600 176.300 -0.061 0.000 1.149 84 R CA 1.082 57.157 56.100 -0.042 0.000 0.937 84 R CB -0.169 30.116 30.300 -0.024 0.000 0.835 84 R HN 0.246 nan 8.270 nan 0.000 0.430 85 E N 0.939 121.109 120.200 -0.050 0.000 2.086 85 E HA -0.248 4.066 4.350 -0.060 0.000 0.200 85 E C 2.048 178.595 176.600 -0.089 0.000 1.012 85 E CA 1.898 58.265 56.400 -0.055 0.000 0.812 85 E CB -0.391 29.285 29.700 -0.039 0.000 0.743 85 E HN 0.501 nan 8.360 nan 0.000 0.453 86 I N -1.224 119.273 120.570 -0.122 0.000 2.179 86 I HA -0.226 3.908 4.170 -0.060 0.000 0.242 86 I C 2.435 178.365 176.117 -0.312 0.000 1.088 86 I CA 1.373 62.548 61.300 -0.208 0.000 1.357 86 I CB -0.469 37.379 38.000 -0.253 0.000 1.051 86 I HN -0.106 nan 8.210 nan 0.000 0.409 87 R N 0.294 120.613 120.500 -0.301 0.000 2.115 87 R HA -0.069 4.235 4.340 -0.060 0.000 0.226 87 R C 2.483 178.701 176.300 -0.137 0.000 1.100 87 R CA 1.459 57.393 56.100 -0.278 0.000 0.980 87 R CB -0.577 29.613 30.300 -0.182 0.000 0.875 87 R HN 0.562 nan 8.270 nan 0.000 0.445 88 C N 0.433 119.673 119.300 -0.100 0.000 2.446 88 C HA 0.100 4.524 4.460 -0.060 0.000 0.279 88 C C 2.116 177.074 174.990 -0.052 0.000 1.366 88 C CA 0.298 59.282 59.018 -0.057 0.000 1.763 88 C CB -0.782 26.932 27.740 -0.043 0.000 1.929 88 C HN 0.468 nan 8.230 nan 0.000 0.509 89 L N 0.840 122.018 121.223 -0.074 0.000 2.558 89 L HA 0.200 4.504 4.340 -0.060 0.000 0.225 89 L C 2.276 179.121 176.870 -0.043 0.000 1.128 89 L CA 0.686 55.494 54.840 -0.054 0.000 0.868 89 L CB -0.254 41.768 42.059 -0.061 0.000 1.006 89 L HN 0.363 nan 8.230 nan 0.000 0.454 90 A N 0.862 123.649 122.820 -0.054 0.000 2.236 90 A HA 0.068 4.352 4.320 -0.060 0.000 0.214 90 A C 0.542 178.140 177.584 0.024 0.000 1.287 90 A CA 0.180 52.220 52.037 0.005 0.000 0.909 90 A CB -0.695 18.327 19.000 0.036 0.000 0.839 90 A HN 0.435 nan 8.150 nan 0.000 0.486 108 C N 0.866 120.158 119.300 -0.012 0.000 2.813 108 C HA 0.557 4.981 4.460 -0.060 0.000 0.488 108 C C 0.398 175.445 174.990 0.095 0.000 1.357 108 C CA 0.319 59.371 59.018 0.056 0.000 2.587 108 C CB -0.566 27.193 27.740 0.033 0.000 3.060 108 C HN 0.488 nan 8.230 nan 0.000 0.534 109 K N 1.390 121.834 120.400 0.074 0.000 2.237 109 K HA 0.578 4.862 4.320 -0.060 0.000 0.270 109 K C -0.855 175.868 176.600 0.206 0.000 1.015 109 K CA 0.347 56.717 56.287 0.137 0.000 0.949 109 K CB 1.147 33.737 32.500 0.150 0.000 0.976 109 K HN 0.326 nan 8.250 nan 0.000 0.472 110 V N 3.032 123.053 119.914 0.178 0.000 2.914 110 V HA 0.436 4.520 4.120 -0.060 0.000 0.314 110 V C -0.825 175.348 176.094 0.132 0.000 1.084 110 V CA -0.896 61.501 62.300 0.163 0.000 0.963 110 V CB 1.881 33.826 31.823 0.202 0.000 1.025 110 V HN 0.814 nan 8.190 nan 0.000 0.432 111 H N 0.763 119.819 119.070 -0.023 0.000 2.759 111 H HA 0.774 5.293 4.556 -0.060 0.000 0.354 111 H C -1.520 173.836 175.328 0.045 0.000 1.074 111 H CA -0.715 55.300 56.048 -0.055 0.000 1.226 111 H CB 2.432 31.979 29.762 -0.357 0.000 1.648 111 H HN 0.440 nan 8.280 nan 0.000 0.529 112 V N 1.958 122.024 119.914 0.253 0.000 2.760 112 V HA 0.666 4.750 4.120 -0.060 0.000 0.309 112 V C -0.832 175.416 176.094 0.257 0.000 1.077 112 V CA -0.720 61.688 62.300 0.180 0.000 0.910 112 V CB 1.790 33.678 31.823 0.108 0.000 1.008 112 V HN 0.878 nan 8.190 nan 0.000 0.424 113 A N 2.726 125.637 122.820 0.151 0.000 2.359 113 A HA 0.902 5.186 4.320 -0.060 0.000 0.303 113 A C -0.599 177.021 177.584 0.061 0.000 1.066 113 A CA -0.454 51.666 52.037 0.138 0.000 0.730 113 A CB 1.989 20.982 19.000 -0.012 0.000 1.211 113 A HN 0.750 nan 8.150 nan 0.000 0.439 114 S N 0.565 116.296 115.700 0.052 0.000 2.599 114 S HA 0.857 5.291 4.470 -0.060 0.000 0.287 114 S C -1.297 173.289 174.600 -0.023 0.000 1.105 114 S CA -0.337 57.864 58.200 0.001 0.000 0.899 114 S CB 1.757 64.945 63.200 -0.019 0.000 1.100 114 S HN 1.885 nan 8.310 nan 0.000 0.482 115 V N 2.590 122.467 119.914 -0.063 0.000 3.216 115 V HA 0.793 4.877 4.120 -0.060 0.000 0.302 115 V C -2.045 173.935 176.094 -0.190 0.000 1.286 115 V CA -0.713 61.523 62.300 -0.106 0.000 1.048 115 V CB 2.372 34.140 31.823 -0.091 0.000 1.081 115 V HN 1.146 nan 8.190 nan 0.000 0.442 116 N N 0.986 119.500 118.700 -0.309 0.000 2.525 116 N HA 0.410 5.114 4.740 -0.060 0.000 0.270 116 N C -0.645 174.540 175.510 -0.542 0.000 1.321 116 N CA -0.297 52.400 53.050 -0.588 0.000 0.797 116 N CB 1.310 39.084 38.487 -1.188 0.000 1.529 116 N HN 0.673 nan 8.380 nan 0.000 0.491 117 N N -1.003 117.360 118.700 -0.560 0.000 2.238 117 N HA 0.187 4.891 4.740 -0.060 0.000 0.222 117 N C -1.080 174.341 175.510 -0.147 0.000 1.133 117 N CA -0.703 52.186 53.050 -0.268 0.000 0.854 117 N CB -0.102 38.313 38.487 -0.119 0.000 1.041 117 N HN 0.422 nan 8.380 nan 0.000 0.510 118 F N 0.414 120.363 119.950 -0.001 0.000 2.427 118 F HA 0.647 5.139 4.527 -0.060 0.000 0.346 118 F C -2.335 173.478 175.800 0.022 0.000 1.120 118 F CA -3.188 54.820 58.000 0.012 0.000 1.033 118 F CB 0.544 39.554 39.000 0.016 0.000 1.126 118 F HN -0.173 nan 8.300 nan 0.000 0.462 119 P HA 0.003 nan 4.420 nan 0.000 0.268 119 P C 0.901 178.317 177.300 0.194 0.000 1.205 119 P CA -0.035 63.159 63.100 0.156 0.000 0.771 119 P CB 1.167 32.952 31.700 0.142 0.000 0.858 120 T N -0.458 114.181 114.554 0.143 0.000 2.996 120 T HA -0.122 4.192 4.350 -0.060 0.000 0.271 120 T C 1.534 176.302 174.700 0.113 0.000 1.126 120 T CA 1.162 63.342 62.100 0.133 0.000 1.103 120 T CB -0.489 68.436 68.868 0.096 0.000 0.870 120 T HN 0.413 nan 8.240 nan 0.000 0.528 121 A N 1.252 124.144 122.820 0.120 0.000 1.956 121 A HA 0.644 4.928 4.320 -0.060 0.000 0.212 121 A C 2.710 180.344 177.584 0.082 0.000 1.188 121 A CA 1.067 53.164 52.037 0.101 0.000 0.675 121 A CB -1.299 17.776 19.000 0.125 0.000 0.845 121 A HN 0.703 nan 8.150 nan 0.000 0.455 122 A N -0.376 122.534 122.820 0.149 0.000 2.127 122 A HA 0.112 4.396 4.320 -0.060 0.000 0.225 122 A C 1.695 179.263 177.584 -0.027 0.000 1.543 122 A CA 2.623 54.726 52.037 0.109 0.000 0.873 122 A CB -1.351 17.755 19.000 0.178 0.000 0.808 122 A HN 1.387 nan 8.150 nan 0.000 0.510 123 G N -4.028 104.753 108.800 -0.031 0.000 3.137 123 G HA2 0.534 4.458 3.960 -0.060 0.000 0.196 123 G HA3 0.534 4.458 3.960 -0.060 0.000 0.196 123 G C 0.137 175.003 174.900 -0.056 0.000 1.135 123 G CA 0.051 45.106 45.100 -0.075 0.000 0.803 123 G HN 0.456 nan 8.290 nan 0.000 0.619 124 L N -1.025 120.149 121.223 -0.083 0.000 2.704 124 L HA 0.564 4.868 4.340 -0.060 0.000 0.218 124 L C 2.186 178.990 176.870 -0.110 0.000 1.767 124 L CA 0.060 54.865 54.840 -0.058 0.000 2.905 124 L CB -0.481 41.557 42.059 -0.034 0.000 2.715 124 L HN 0.866 nan 8.230 nan 0.000 0.759 125 A N 0.490 123.266 122.820 -0.074 0.000 2.641 125 A HA -0.265 4.019 4.320 -0.060 0.000 0.315 125 A C 1.730 179.236 177.584 -0.130 0.000 1.518 125 A CA 1.247 53.235 52.037 -0.082 0.000 0.945 125 A CB -1.603 17.335 19.000 -0.103 0.000 0.954 125 A HN 0.590 nan 8.150 nan 0.000 0.448 126 S N -1.430 114.230 115.700 -0.067 0.000 2.439 126 S HA 0.021 4.455 4.470 -0.060 0.000 0.224 126 S C 2.057 176.745 174.600 0.146 0.000 1.029 126 S CA 1.384 59.605 58.200 0.034 0.000 0.946 126 S CB -0.163 63.151 63.200 0.190 0.000 0.797 126 S HN 0.820 nan 8.310 nan 0.000 0.504 127 S N 1.879 117.659 115.700 0.133 0.000 2.345 127 S HA 0.039 4.473 4.470 -0.060 0.000 0.220 127 S C 2.255 176.996 174.600 0.235 0.000 1.031 127 S CA 1.083 59.409 58.200 0.209 0.000 0.996 127 S CB -0.808 62.492 63.200 0.167 0.000 0.882 127 S HN 0.694 nan 8.310 nan 0.000 0.445 128 A N 2.204 125.095 122.820 0.118 0.000 1.849 128 A HA -0.058 4.226 4.320 -0.060 0.000 0.217 128 A C 2.438 180.074 177.584 0.087 0.000 1.202 128 A CA 2.166 54.245 52.037 0.070 0.000 0.629 128 A CB -1.543 17.460 19.000 0.005 0.000 0.834 128 A HN 0.551 nan 8.150 nan 0.000 0.447 129 A N -0.786 122.071 122.820 0.061 0.000 1.915 129 A HA -0.064 4.220 4.320 -0.060 0.000 0.220 129 A C 2.519 180.161 177.584 0.097 0.000 1.198 129 A CA 2.612 54.694 52.037 0.075 0.000 0.647 129 A CB -1.670 17.403 19.000 0.122 0.000 0.825 129 A HN 1.001 nan 8.150 nan 0.000 0.456 130 G N -2.102 106.771 108.800 0.123 0.000 2.446 130 G HA2 -0.231 3.693 3.960 -0.060 0.000 0.217 130 G HA3 -0.231 3.693 3.960 -0.060 0.000 0.217 130 G C 1.468 176.318 174.900 -0.084 0.000 1.168 130 G CA 1.275 46.387 45.100 0.019 0.000 0.771 130 G HN 0.585 nan 8.290 nan 0.000 0.551 131 Y N 1.092 121.400 120.300 0.013 0.000 2.395 131 Y HA 0.213 4.727 4.550 -0.061 0.000 0.293 131 Y C 3.021 178.912 175.900 -0.015 0.000 1.123 131 Y CA 0.517 58.613 58.100 -0.007 0.000 1.227 131 Y CB -0.068 38.375 38.460 -0.029 0.000 1.012 131 Y HN 0.274 nan 8.280 nan 0.000 0.552 132 A N -1.148 121.732 122.820 0.099 0.000 1.873 132 A HA -0.230 4.054 4.320 -0.060 0.000 0.215 132 A C 2.356 179.965 177.584 0.040 0.000 1.186 132 A CA 1.658 53.714 52.037 0.032 0.000 0.616 132 A CB -1.485 17.503 19.000 -0.021 0.000 0.823 132 A HN 0.578 nan 8.150 nan 0.000 0.442 133 C N -1.135 118.179 119.300 0.024 0.000 2.435 133 C HA 0.014 4.438 4.460 -0.060 0.000 0.279 133 C C 2.505 177.534 174.990 0.064 0.000 1.321 133 C CA 1.112 60.152 59.018 0.036 0.000 1.752 133 C CB -1.432 26.314 27.740 0.010 0.000 1.959 133 C HN 0.604 nan 8.230 nan 0.000 0.500 134 L N 1.748 122.980 121.223 0.016 0.000 2.027 134 L HA 0.104 4.408 4.340 -0.060 0.000 0.206 134 L C 2.616 179.517 176.870 0.053 0.000 1.074 134 L CA 2.507 57.348 54.840 0.001 0.000 0.745 134 L CB -0.937 41.060 42.059 -0.104 0.000 0.898 134 L HN 0.294 nan 8.230 nan 0.000 0.433 135 A N -1.687 121.176 122.820 0.072 0.000 1.933 135 A HA -0.262 4.022 4.320 -0.060 0.000 0.218 135 A C 2.268 179.899 177.584 0.078 0.000 1.175 135 A CA 1.785 53.861 52.037 0.065 0.000 0.628 135 A CB -1.073 17.961 19.000 0.057 0.000 0.814 135 A HN 0.599 nan 8.150 nan 0.000 0.444 136 Y N 0.917 121.204 120.300 -0.021 0.000 2.184 136 Y HA -0.144 4.369 4.550 -0.063 0.000 0.290 136 Y C 2.814 178.718 175.900 0.007 0.000 1.129 136 Y CA 2.259 60.344 58.100 -0.024 0.000 1.144 136 Y CB -0.503 37.931 38.460 -0.045 0.000 0.995 136 Y HN 0.323 nan 8.280 nan 0.000 0.513 137 T N 1.039 115.698 114.554 0.176 0.000 2.643 137 T HA -0.215 4.099 4.350 -0.060 0.000 0.264 137 T C 2.027 176.769 174.700 0.071 0.000 1.045 137 T CA 1.952 64.121 62.100 0.114 0.000 1.155 137 T CB -0.677 68.260 68.868 0.117 0.000 0.863 137 T HN 0.264 nan 8.240 nan 0.000 0.420 138 L N 0.805 122.083 121.223 0.093 0.000 2.083 138 L HA -0.071 4.233 4.340 -0.060 0.000 0.209 138 L C 3.052 180.018 176.870 0.160 0.000 1.083 138 L CA 0.974 55.911 54.840 0.161 0.000 0.752 138 L CB -0.734 41.402 42.059 0.129 0.000 0.899 138 L HN 0.253 nan 8.230 nan 0.000 0.433 139 A N 1.210 124.044 122.820 0.023 0.000 1.948 139 A HA -0.241 4.043 4.320 -0.060 0.000 0.220 139 A C 2.254 179.827 177.584 -0.019 0.000 1.177 139 A CA 2.121 54.136 52.037 -0.037 0.000 0.636 139 A CB -0.569 18.343 19.000 -0.146 0.000 0.815 139 A HN 0.604 nan 8.150 nan 0.000 0.449 140 R N -0.773 119.688 120.500 -0.066 0.000 2.388 140 R HA 0.306 4.610 4.340 -0.060 0.000 0.247 140 R C 0.310 176.611 176.300 0.001 0.000 0.931 140 R CA 0.618 56.682 56.100 -0.061 0.000 1.082 140 R CB -0.057 30.155 30.300 -0.147 0.000 1.135 140 R HN 0.183 nan 8.270 nan 0.000 0.525 141 V N 0.207 120.164 119.914 0.072 0.000 3.506 141 V HA 0.054 4.138 4.120 -0.060 0.000 0.263 141 V C 0.392 176.368 176.094 -0.197 0.000 1.203 141 V CA 0.739 63.023 62.300 -0.027 0.000 1.133 141 V CB -0.369 31.466 31.823 0.020 0.000 0.802 141 V HN 0.336 nan 8.190 nan 0.000 0.459 142 Y N -0.235 120.049 120.300 -0.027 0.000 2.527 142 Y HA 0.505 5.019 4.550 -0.060 0.000 0.247 142 Y C 1.840 177.722 175.900 -0.031 0.000 1.138 142 Y CA 0.086 58.172 58.100 -0.023 0.000 1.228 142 Y CB 0.677 39.126 38.460 -0.019 0.000 1.252 142 Y HN 0.207 nan 8.280 nan 0.000 0.531 143 G N 0.820 109.666 108.800 0.078 0.000 2.147 143 G HA2 -0.264 3.660 3.960 -0.060 0.000 0.244 143 G HA3 -0.264 3.660 3.960 -0.060 0.000 0.244 143 G C -0.197 174.716 174.900 0.021 0.000 1.005 143 G CA 0.201 45.316 45.100 0.025 0.000 0.713 143 G HN 0.099 nan 8.290 nan 0.000 0.515 144 V N 0.537 120.466 119.914 0.026 0.000 2.421 144 V HA 0.255 4.339 4.120 -0.060 0.000 0.271 144 V C 1.334 177.405 176.094 -0.038 0.000 1.031 144 V CA 1.059 63.356 62.300 -0.004 0.000 1.032 144 V CB 0.861 32.672 31.823 -0.019 0.000 1.009 144 V HN 0.555 nan 8.190 nan 0.000 0.477 145 E N 2.047 122.233 120.200 -0.023 0.000 2.400 145 E HA 0.064 4.378 4.350 -0.060 0.000 0.195 145 E C 0.957 177.550 176.600 -0.013 0.000 1.012 145 E CA 0.034 56.419 56.400 -0.025 0.000 0.875 145 E CB -0.059 29.636 29.700 -0.009 0.000 0.859 145 E HN 0.624 nan 8.360 nan 0.000 0.498 146 S N 1.476 117.171 115.700 -0.008 0.000 2.572 146 S HA -0.028 4.406 4.470 -0.060 0.000 0.267 146 S C 0.157 174.763 174.600 0.010 0.000 1.361 146 S CA -0.328 57.874 58.200 0.004 0.000 1.009 146 S CB 0.239 63.439 63.200 0.000 0.000 0.888 146 S HN 0.267 nan 8.310 nan 0.000 0.553 147 D N 1.477 121.897 120.400 0.033 0.000 2.358 147 D HA 0.088 4.692 4.640 -0.060 0.000 0.258 147 D C 0.652 176.970 176.300 0.031 0.000 1.223 147 D CA -0.426 53.609 54.000 0.057 0.000 0.886 147 D CB 0.158 41.014 40.800 0.093 0.000 1.120 147 D HN 0.318 nan 8.370 nan 0.000 0.482 148 L N 2.077 123.308 121.223 0.013 0.000 2.928 148 L HA 0.308 4.612 4.340 -0.060 0.000 0.236 148 L C 0.948 177.812 176.870 -0.009 0.000 1.290 148 L CA -0.296 54.541 54.840 -0.005 0.000 1.099 148 L CB -0.921 41.127 42.059 -0.018 0.000 1.437 148 L HN 0.235 nan 8.230 nan 0.000 0.493 149 S N 0.908 116.613 115.700 0.009 0.000 2.348 149 S HA -0.221 4.213 4.470 -0.060 0.000 0.221 149 S C 1.699 176.265 174.600 -0.056 0.000 1.033 149 S CA 1.894 60.084 58.200 -0.017 0.000 1.010 149 S CB -0.016 63.204 63.200 0.033 0.000 0.891 149 S HN 0.731 nan 8.310 nan 0.000 0.442 150 E N 0.812 120.997 120.200 -0.024 0.000 2.130 150 E HA -0.171 4.143 4.350 -0.060 0.000 0.196 150 E C 1.880 178.455 176.600 -0.043 0.000 0.998 150 E CA 1.386 57.769 56.400 -0.027 0.000 0.806 150 E CB -0.099 29.599 29.700 -0.005 0.000 0.738 150 E HN 0.304 nan 8.360 nan 0.000 0.459 151 V N 1.131 121.024 119.914 -0.034 0.000 2.295 151 V HA -0.278 3.806 4.120 -0.060 0.000 0.246 151 V C 2.485 178.564 176.094 -0.026 0.000 1.049 151 V CA 1.967 64.250 62.300 -0.028 0.000 1.024 151 V CB -0.874 30.935 31.823 -0.023 0.000 0.648 151 V HN 0.475 nan 8.190 nan 0.000 0.447 152 A N -0.401 122.396 122.820 -0.039 0.000 1.930 152 A HA -0.198 4.086 4.320 -0.060 0.000 0.217 152 A C 2.414 179.911 177.584 -0.145 0.000 1.175 152 A CA 1.709 53.721 52.037 -0.041 0.000 0.627 152 A CB -0.563 18.403 19.000 -0.056 0.000 0.815 152 A HN 0.442 nan 8.150 nan 0.000 0.443 153 R N -0.631 119.747 120.500 -0.204 0.000 2.091 153 R HA -0.156 4.148 4.340 -0.060 0.000 0.238 153 R C 2.144 178.321 176.300 -0.204 0.000 1.136 153 R CA 1.391 57.319 56.100 -0.287 0.000 0.959 153 R CB -0.165 29.990 30.300 -0.242 0.000 0.856 153 R HN 0.308 nan 8.270 nan 0.000 0.437 154 R N -0.750 119.669 120.500 -0.135 0.000 2.152 154 R HA -0.047 4.257 4.340 -0.060 0.000 0.232 154 R C 2.067 178.249 176.300 -0.196 0.000 1.117 154 R CA 1.296 57.328 56.100 -0.114 0.000 0.981 154 R CB -0.730 29.533 30.300 -0.063 0.000 0.870 154 R HN 0.406 nan 8.270 nan 0.000 0.451 155 G N -0.764 107.864 108.800 -0.287 0.000 2.411 155 G HA2 -0.076 3.848 3.960 -0.060 0.000 0.213 155 G HA3 -0.076 3.848 3.960 -0.060 0.000 0.213 155 G C 0.220 174.481 174.900 -1.065 0.000 1.166 155 G CA 0.309 44.968 45.100 -0.734 0.000 0.802 155 G HN 0.303 nan 8.290 nan 0.000 0.533 156 S N -1.385 113.944 115.700 -0.618 0.000 2.626 156 S HA 0.490 4.924 4.470 -0.060 0.000 0.275 156 S C 1.166 175.571 174.600 -0.324 0.000 1.175 156 S CA 0.356 58.318 58.200 -0.396 0.000 0.982 156 S CB 0.944 63.979 63.200 -0.276 0.000 1.093 156 S HN 0.443 nan 8.310 nan 0.000 0.472 157 G N 3.123 111.766 108.800 -0.261 0.000 2.631 157 G HA2 -0.284 3.640 3.960 -0.060 0.000 0.219 157 G HA3 -0.284 3.640 3.960 -0.060 0.000 0.219 157 G C 1.571 175.775 174.900 -1.160 0.000 1.214 157 G CA 1.636 46.398 45.100 -0.563 0.000 0.785 157 G HN 1.396 nan 8.290 nan 0.000 0.596 158 S N 0.794 116.155 115.700 -0.565 0.000 2.603 158 S HA 0.422 4.856 4.470 -0.060 0.000 0.229 158 S C 2.302 176.714 174.600 -0.313 0.000 0.972 158 S CA 1.099 59.057 58.200 -0.403 0.000 0.935 158 S CB -0.003 63.220 63.200 0.039 0.000 0.769 158 S HN 0.711 nan 8.310 nan 0.000 0.536 159 A N 1.340 123.974 122.820 -0.309 0.000 2.019 159 A HA -0.091 4.193 4.320 -0.060 0.000 0.219 159 A C 2.459 179.924 177.584 -0.199 0.000 1.164 159 A CA 1.316 53.252 52.037 -0.170 0.000 0.644 159 A CB -1.655 17.293 19.000 -0.087 0.000 0.805 159 A HN 1.071 nan 8.150 nan 0.000 0.449 160 C N -1.081 118.010 119.300 -0.349 0.000 2.432 160 C HA 0.088 4.512 4.460 -0.060 0.000 0.282 160 C C 2.416 177.335 174.990 -0.118 0.000 1.388 160 C CA 0.609 59.471 59.018 -0.260 0.000 1.777 160 C CB -1.381 26.122 27.740 -0.395 0.000 1.882 160 C HN 0.566 nan 8.230 nan 0.000 0.520 161 R N 1.030 121.454 120.500 -0.126 0.000 2.235 161 R HA 0.023 4.327 4.340 -0.060 0.000 0.213 161 R C 2.068 178.386 176.300 0.030 0.000 1.059 161 R CA 1.077 57.190 56.100 0.021 0.000 0.997 161 R CB -0.269 30.058 30.300 0.044 0.000 0.884 161 R HN 0.501 nan 8.270 nan 0.000 0.462 162 S N 0.746 116.422 115.700 -0.040 0.000 2.631 162 S HA 0.172 4.606 4.470 -0.060 0.000 0.217 162 S C 1.433 175.955 174.600 -0.130 0.000 0.958 162 S CA 0.094 58.256 58.200 -0.063 0.000 0.920 162 S CB 0.153 63.315 63.200 -0.064 0.000 0.776 162 S HN 0.226 nan 8.310 nan 0.000 0.517 163 L N -0.006 121.115 121.223 -0.171 0.000 2.418 163 L HA 0.149 4.453 4.340 -0.060 0.000 0.218 163 L C -0.384 176.062 176.870 -0.706 0.000 1.125 163 L CA 0.652 55.232 54.840 -0.434 0.000 0.835 163 L CB -0.043 41.695 42.059 -0.535 0.000 0.953 163 L HN 0.309 nan 8.230 nan 0.000 0.454 164 Y N -1.120 119.151 120.300 -0.049 0.000 2.576 164 Y HA 0.624 5.160 4.550 -0.023 0.000 0.346 164 Y C 0.695 176.556 175.900 -0.065 0.000 1.018 164 Y CA -1.147 56.929 58.100 -0.041 0.000 1.050 164 Y CB 1.075 39.530 38.460 -0.007 0.000 1.280 164 Y HN -0.212 nan 8.280 nan 0.000 0.474 165 G N -0.331 108.520 108.800 0.085 0.000 2.477 165 G HA2 0.501 4.425 3.960 -0.060 0.000 0.304 165 G HA3 0.501 4.425 3.960 -0.060 0.000 0.304 165 G C 0.410 175.311 174.900 0.001 0.000 1.175 165 G CA 0.076 45.171 45.100 -0.009 0.000 0.907 165 G HN 1.231 nan 8.290 nan 0.000 0.509 166 G N -0.456 108.283 108.800 -0.102 0.000 2.596 166 G HA2 -0.136 3.788 3.960 -0.060 0.000 0.258 166 G HA3 -0.136 3.788 3.960 -0.060 0.000 0.258 166 G C -0.291 174.340 174.900 -0.447 0.000 1.207 166 G CA 0.156 45.126 45.100 -0.217 0.000 0.954 166 G HN 0.955 nan 8.290 nan 0.000 0.551 167 F N 0.963 120.972 119.950 0.099 0.000 2.402 167 F HA 0.659 5.143 4.527 -0.071 0.000 0.355 167 F C 0.458 176.293 175.800 0.059 0.000 1.123 167 F CA -0.733 57.323 58.000 0.094 0.000 1.021 167 F CB 2.267 41.323 39.000 0.093 0.000 1.160 167 F HN 0.330 nan 8.300 nan 0.000 0.451 168 V N 2.270 122.297 119.914 0.188 0.000 2.680 168 V HA 0.479 4.563 4.120 -0.060 0.000 0.309 168 V C -0.518 175.661 176.094 0.143 0.000 1.052 168 V CA -1.035 61.346 62.300 0.135 0.000 0.908 168 V CB 1.973 33.883 31.823 0.144 0.000 1.001 168 V HN 0.758 nan 8.190 nan 0.000 0.431 169 E N 3.053 123.319 120.200 0.110 0.000 2.195 169 E HA 0.358 4.672 4.350 -0.060 0.000 0.271 169 E C -1.775 174.942 176.600 0.196 0.000 0.923 169 E CA -0.725 55.753 56.400 0.130 0.000 0.790 169 E CB 1.910 31.654 29.700 0.074 0.000 1.155 169 E HN 0.666 nan 8.360 nan 0.000 0.402 170 W N 5.471 126.764 121.300 -0.011 0.000 2.299 170 W HA 0.278 4.897 4.660 -0.069 0.000 0.319 170 W C -1.029 175.463 176.519 -0.045 0.000 1.008 170 W CA -1.138 56.184 57.345 -0.038 0.000 1.384 170 W CB 0.500 29.909 29.460 -0.085 0.000 1.220 170 W HN 0.551 nan 8.180 nan 0.000 0.402 171 Q N 6.141 126.067 119.800 0.210 0.000 2.286 171 Q HA 0.003 4.307 4.340 -0.060 0.000 0.267 171 Q C 1.935 177.853 176.000 -0.137 0.000 1.028 171 Q CA 0.128 55.936 55.803 0.008 0.000 0.901 171 Q CB 1.152 29.918 28.738 0.046 0.000 1.183 171 Q HN 0.746 nan 8.270 nan 0.000 0.392 172 M N 1.005 120.436 119.600 -0.281 0.000 2.267 172 M HA 0.002 4.446 4.480 -0.060 0.000 0.263 172 M C 0.792 177.001 176.300 -0.153 0.000 1.063 172 M CA 1.540 56.631 55.300 -0.348 0.000 1.090 172 M CB -0.434 31.995 32.600 -0.285 0.000 1.392 172 M HN 0.667 nan 8.290 nan 0.000 0.422 173 G N 0.801 109.557 108.800 -0.073 0.000 2.705 173 G HA2 -0.215 3.709 3.960 -0.060 0.000 0.686 173 G HA3 -0.215 3.709 3.960 -0.060 0.000 0.686 173 G C -0.311 174.570 174.900 -0.032 0.000 1.285 173 G CA 0.042 45.128 45.100 -0.022 0.000 0.800 173 G HN 0.614 nan 8.290 nan 0.000 0.611 174 E N -0.337 119.853 120.200 -0.017 0.000 2.453 174 E HA 0.100 4.414 4.350 -0.060 0.000 0.211 174 E C 0.918 177.512 176.600 -0.010 0.000 0.897 174 E CA 0.120 56.510 56.400 -0.018 0.000 1.063 174 E CB 0.195 29.886 29.700 -0.016 0.000 1.080 174 E HN 0.674 nan 8.360 nan 0.000 0.512 175 Q N 0.312 120.111 119.800 -0.003 0.000 2.288 175 Q HA 0.326 4.630 4.340 -0.060 0.000 0.258 175 Q C 0.513 176.515 176.000 0.003 0.000 0.957 175 Q CA 0.053 55.857 55.803 0.001 0.000 0.919 175 Q CB 1.602 30.343 28.738 0.006 0.000 1.185 175 Q HN 0.149 nan 8.270 nan 0.000 0.408 176 A N 3.319 126.140 122.820 0.001 0.000 2.186 176 A HA -0.194 4.090 4.320 -0.060 0.000 0.219 176 A C 1.403 178.991 177.584 0.006 0.000 1.159 176 A CA 1.606 53.644 52.037 0.002 0.000 0.680 176 A CB -0.248 18.752 19.000 0.000 0.000 0.787 176 A HN 0.898 nan 8.150 nan 0.000 0.467 177 D N -0.805 119.599 120.400 0.007 0.000 2.349 177 D HA 0.134 4.738 4.640 -0.060 0.000 0.224 177 D C 0.996 177.305 176.300 0.014 0.000 1.029 177 D CA 0.720 54.725 54.000 0.009 0.000 0.879 177 D CB -0.836 39.968 40.800 0.007 0.000 0.906 177 D HN 0.715 nan 8.370 nan 0.000 0.528 178 G N 1.369 110.181 108.800 0.020 0.000 2.367 178 G HA2 -0.301 3.623 3.960 -0.060 0.000 0.295 178 G HA3 -0.301 3.623 3.960 -0.060 0.000 0.295 178 G C 0.567 175.487 174.900 0.034 0.000 1.019 178 G CA 0.616 45.736 45.100 0.033 0.000 1.224 178 G HN 0.369 nan 8.290 nan 0.000 0.510 179 K N -0.242 120.177 120.400 0.031 0.000 2.511 179 K HA 0.158 4.442 4.320 -0.060 0.000 0.206 179 K C 1.781 178.404 176.600 0.037 0.000 1.333 179 K CA 0.950 57.254 56.287 0.029 0.000 0.957 179 K CB 0.357 32.868 32.500 0.018 0.000 1.172 179 K HN 0.404 nan 8.250 nan 0.000 0.547 180 D N -0.992 119.431 120.400 0.037 0.000 2.369 180 D HA 0.054 4.658 4.640 -0.060 0.000 0.211 180 D C -0.059 176.280 176.300 0.064 0.000 1.077 180 D CA 0.062 54.086 54.000 0.040 0.000 0.842 180 D CB 0.327 41.140 40.800 0.022 0.000 0.947 180 D HN -0.106 nan 8.370 nan 0.000 0.509 181 S N 0.836 116.590 115.700 0.090 0.000 3.869 181 S HA 0.374 4.808 4.470 -0.060 0.000 0.241 181 S C 0.141 174.892 174.600 0.252 0.000 1.363 181 S CA -0.707 57.593 58.200 0.166 0.000 0.894 181 S CB -1.215 62.095 63.200 0.183 0.000 1.519 181 S HN 0.304 nan 8.310 nan 0.000 0.470 182 I N 0.924 121.619 120.570 0.208 0.000 3.522 182 I HA 0.970 5.104 4.170 -0.060 0.000 0.292 182 I C -0.062 176.182 176.117 0.211 0.000 1.147 182 I CA -1.742 59.658 61.300 0.167 0.000 1.032 182 I CB 0.765 38.826 38.000 0.101 0.000 1.337 182 I HN 0.265 nan 8.210 nan 0.000 0.496 183 A N 0.805 123.710 122.820 0.142 0.000 2.337 183 A HA 0.994 5.278 4.320 -0.060 0.000 0.331 183 A C -0.548 177.044 177.584 0.013 0.000 1.137 183 A CA -0.743 51.379 52.037 0.142 0.000 0.807 183 A CB 0.865 19.975 19.000 0.183 0.000 1.250 183 A HN 0.875 nan 8.150 nan 0.000 0.468 184 R N 0.974 121.412 120.500 -0.102 0.000 2.566 184 R HA 0.508 4.812 4.340 -0.060 0.000 0.271 184 R C -0.859 175.263 176.300 -0.296 0.000 1.071 184 R CA -0.720 55.199 56.100 -0.302 0.000 0.915 184 R CB 1.207 31.421 30.300 -0.143 0.000 1.228 184 R HN 0.714 nan 8.270 nan 0.000 0.449 185 Q N 1.656 121.187 119.800 -0.450 0.000 2.332 185 Q HA 0.127 4.431 4.340 -0.060 0.000 0.263 185 Q C -0.114 175.830 176.000 -0.092 0.000 0.979 185 Q CA -0.216 55.459 55.803 -0.213 0.000 0.885 185 Q CB 1.517 30.139 28.738 -0.192 0.000 1.218 185 Q HN 0.656 nan 8.270 nan 0.000 0.405 186 V N 2.539 122.454 119.914 0.001 0.000 2.795 186 V HA 0.292 4.376 4.120 -0.060 0.000 0.243 186 V C 0.052 176.114 176.094 -0.052 0.000 1.069 186 V CA 1.109 63.403 62.300 -0.011 0.000 1.089 186 V CB 0.593 32.441 31.823 0.042 0.000 0.756 186 V HN 0.803 nan 8.190 nan 0.000 0.471 187 A N 0.327 123.173 122.820 0.043 0.000 2.555 187 A HA 0.687 4.971 4.320 -0.060 0.000 0.297 187 A C -3.133 174.570 177.584 0.198 0.000 1.060 187 A CA -1.035 50.992 52.037 -0.017 0.000 0.710 187 A CB 1.288 20.107 19.000 -0.303 0.000 1.282 187 A HN 0.010 nan 8.150 nan 0.000 0.399 188 P HA 0.218 nan 4.420 nan 0.000 0.273 188 P C 0.178 177.616 177.300 0.230 0.000 1.250 188 P CA 0.166 63.363 63.100 0.162 0.000 0.793 188 P CB 0.780 32.551 31.700 0.120 0.000 1.011 189 E N 0.632 120.913 120.200 0.134 0.000 2.033 189 E HA -0.221 4.093 4.350 -0.060 0.000 0.199 189 E C 2.051 178.772 176.600 0.202 0.000 1.011 189 E CA 2.522 58.991 56.400 0.115 0.000 0.815 189 E CB -1.282 28.452 29.700 0.057 0.000 0.755 189 E HN 0.564 nan 8.360 nan 0.000 0.451 190 S N 0.265 116.069 115.700 0.173 0.000 2.488 190 S HA -0.270 4.164 4.470 -0.060 0.000 0.246 190 S C 1.821 176.547 174.600 0.210 0.000 0.992 190 S CA 1.445 59.744 58.200 0.166 0.000 0.963 190 S CB -0.474 62.798 63.200 0.121 0.000 0.754 190 S HN 0.392 nan 8.310 nan 0.000 0.519 191 H N -0.114 119.072 119.070 0.192 0.000 2.387 191 H HA 0.019 4.560 4.556 -0.026 0.000 0.299 191 H C 0.149 175.608 175.328 0.218 0.000 1.090 191 H CA 1.764 57.914 56.048 0.170 0.000 1.332 191 H CB -0.021 29.851 29.762 0.183 0.000 1.386 191 H HN 0.565 nan 8.280 nan 0.000 0.516 192 W N 0.922 122.279 121.300 0.094 0.000 2.291 192 W HA 0.314 4.941 4.660 -0.054 0.000 0.288 192 W C -2.285 174.269 176.519 0.058 0.000 0.976 192 W CA -3.208 54.139 57.345 0.003 0.000 1.744 192 W CB 0.925 30.452 29.460 0.111 0.000 1.815 192 W HN 0.125 nan 8.180 nan 0.000 0.396 193 P HA -0.190 nan 4.420 nan 0.000 0.219 193 P C 1.033 178.380 177.300 0.079 0.000 1.146 193 P CA 1.856 65.042 63.100 0.143 0.000 0.808 193 P CB 0.585 32.346 31.700 0.102 0.000 0.779 194 E N -1.105 119.147 120.200 0.088 0.000 2.230 194 E HA 0.015 4.329 4.350 -0.060 0.000 0.192 194 E C 0.640 177.114 176.600 -0.211 0.000 0.987 194 E CA -0.058 56.319 56.400 -0.040 0.000 0.841 194 E CB -0.663 29.040 29.700 0.005 0.000 0.783 194 E HN 0.113 nan 8.360 nan 0.000 0.481 195 L N 1.666 122.653 121.223 -0.394 0.000 2.514 195 L HA 0.034 4.338 4.340 -0.060 0.000 0.280 195 L C -0.177 176.574 176.870 -0.198 0.000 1.223 195 L CA 0.744 55.299 54.840 -0.476 0.000 0.864 195 L CB 0.322 42.011 42.059 -0.616 0.000 1.118 195 L HN -0.091 nan 8.230 nan 0.000 0.494 196 R N 3.268 123.673 120.500 -0.159 0.000 2.795 196 R HA 0.714 5.019 4.340 -0.060 0.000 0.275 196 R C -1.591 174.628 176.300 -0.136 0.000 0.981 196 R CA -0.802 55.227 56.100 -0.118 0.000 0.917 196 R CB 2.065 32.292 30.300 -0.122 0.000 1.202 196 R HN 0.435 nan 8.270 nan 0.000 0.469 197 V N 3.712 123.508 119.914 -0.196 0.000 2.531 197 V HA 0.532 4.616 4.120 -0.060 0.000 0.301 197 V C -0.377 175.546 176.094 -0.283 0.000 1.034 197 V CA -0.768 61.305 62.300 -0.377 0.000 0.865 197 V CB 2.151 33.720 31.823 -0.423 0.000 0.995 197 V HN 0.464 nan 8.190 nan 0.000 0.424 198 L N 5.504 126.543 121.223 -0.307 0.000 2.365 198 L HA 0.660 4.964 4.340 -0.060 0.000 0.273 198 L C -0.816 175.904 176.870 -0.250 0.000 1.000 198 L CA -0.564 54.150 54.840 -0.210 0.000 0.819 198 L CB 2.335 44.324 42.059 -0.117 0.000 1.284 198 L HN 0.467 nan 8.230 nan 0.000 0.418 199 I N 4.283 124.720 120.570 -0.221 0.000 2.355 199 I HA 0.323 4.457 4.170 -0.060 0.000 0.288 199 I C -0.538 175.418 176.117 -0.268 0.000 0.999 199 I CA -0.416 60.739 61.300 -0.243 0.000 1.163 199 I CB 1.500 39.380 38.000 -0.200 0.000 1.316 199 I HN 0.357 nan 8.210 nan 0.000 0.454 200 L N 7.244 128.291 121.223 -0.293 0.000 2.264 200 L HA 0.390 4.694 4.340 -0.060 0.000 0.287 200 L C -0.230 176.419 176.870 -0.367 0.000 1.039 200 L CA -0.789 53.852 54.840 -0.331 0.000 0.829 200 L CB 1.124 43.010 42.059 -0.288 0.000 1.211 200 L HN 0.303 nan 8.230 nan 0.000 0.427 201 V N 4.751 124.362 119.914 -0.504 0.000 2.415 201 V HA 0.089 4.173 4.120 -0.060 0.000 0.267 201 V C 0.640 176.504 176.094 -0.382 0.000 1.042 201 V CA -0.392 61.602 62.300 -0.510 0.000 1.000 201 V CB 1.197 32.454 31.823 -0.943 0.000 1.015 201 V HN 0.561 nan 8.190 nan 0.000 0.478 202 V N 2.821 122.587 119.914 -0.245 0.000 3.109 202 V HA 0.633 4.717 4.120 -0.060 0.000 0.317 202 V C 0.501 176.533 176.094 -0.103 0.000 1.074 202 V CA -0.626 61.564 62.300 -0.182 0.000 1.033 202 V CB 1.768 33.497 31.823 -0.157 0.000 1.111 202 V HN 0.700 nan 8.190 nan 0.000 0.458 203 S N 1.408 117.069 115.700 -0.065 0.000 2.531 203 S HA 0.647 5.081 4.470 -0.060 0.000 0.279 203 S C -0.101 174.496 174.600 -0.006 0.000 1.305 203 S CA 0.270 58.460 58.200 -0.018 0.000 1.058 203 S CB -0.371 62.832 63.200 0.006 0.000 0.899 203 S HN 2.104 nan 8.310 nan 0.000 0.493 204 A N 4.096 126.920 122.820 0.007 0.000 2.555 204 A HA 0.584 4.868 4.320 -0.060 0.000 0.297 204 A C 0.209 177.810 177.584 0.028 0.000 1.060 204 A CA -0.580 51.468 52.037 0.019 0.000 0.710 204 A CB 1.062 20.074 19.000 0.020 0.000 1.282 204 A HN 0.790 nan 8.150 nan 0.000 0.399 205 E N 2.018 122.236 120.200 0.030 0.000 2.357 205 E HA 0.109 4.423 4.350 -0.060 0.000 0.202 205 E C 0.566 177.187 176.600 0.035 0.000 0.855 205 E CA -0.081 56.338 56.400 0.031 0.000 1.048 205 E CB -0.515 29.200 29.700 0.025 0.000 1.037 205 E HN 0.606 nan 8.360 nan 0.000 0.499 206 K N 2.671 123.092 120.400 0.034 0.000 2.427 206 K HA -0.146 4.138 4.320 -0.060 0.000 0.262 206 K C 0.151 176.780 176.600 0.049 0.000 1.094 206 K CA 0.393 56.701 56.287 0.035 0.000 1.184 206 K CB 0.150 32.670 32.500 0.034 0.000 0.796 206 K HN 0.003 nan 8.250 nan 0.000 0.491 207 K N 6.247 126.673 120.400 0.043 0.000 2.378 207 K HA 0.058 4.342 4.320 -0.060 0.000 0.288 207 K C -0.266 176.378 176.600 0.073 0.000 1.057 207 K CA -0.265 56.055 56.287 0.055 0.000 0.971 207 K CB 0.318 32.843 32.500 0.042 0.000 0.975 207 K HN 0.466 nan 8.250 nan 0.000 0.475 208 L N 3.744 125.036 121.223 0.114 0.000 2.371 208 L HA 0.158 4.462 4.340 -0.060 0.000 0.272 208 L C 0.966 177.950 176.870 0.189 0.000 1.124 208 L CA -0.663 54.288 54.840 0.184 0.000 0.816 208 L CB 1.032 43.257 42.059 0.277 0.000 1.129 208 L HN 0.709 nan 8.230 nan 0.000 0.448 209 T N 0.175 114.848 114.554 0.199 0.000 2.907 209 T HA 0.366 4.680 4.350 -0.060 0.000 0.298 209 T C 0.587 175.474 174.700 0.312 0.000 1.017 209 T CA -0.495 61.714 62.100 0.182 0.000 1.118 209 T CB 1.225 70.153 68.868 0.100 0.000 0.948 209 T HN 0.719 nan 8.240 nan 0.000 0.531 210 G N 1.787 110.716 108.800 0.215 0.000 2.554 210 G HA2 0.315 4.239 3.960 -0.060 0.000 0.238 210 G HA3 0.315 4.239 3.960 -0.060 0.000 0.238 210 G C 1.125 176.182 174.900 0.261 0.000 1.259 210 G CA -0.215 45.008 45.100 0.205 0.000 0.843 210 G HN 1.100 nan 8.290 nan 0.000 0.582 211 S N 0.656 116.494 115.700 0.230 0.000 2.428 211 S HA -0.114 4.320 4.470 -0.060 0.000 0.230 211 S C 2.089 176.652 174.600 -0.063 0.000 1.014 211 S CA 1.590 59.926 58.200 0.227 0.000 0.957 211 S CB -0.279 63.058 63.200 0.229 0.000 0.784 211 S HN 0.496 nan 8.310 nan 0.000 0.499 212 T N 2.309 116.849 114.554 -0.023 0.000 2.732 212 T HA 0.037 4.351 4.350 -0.060 0.000 0.261 212 T C 1.909 176.557 174.700 -0.086 0.000 1.040 212 T CA 1.344 63.398 62.100 -0.077 0.000 1.145 212 T CB -0.531 68.326 68.868 -0.019 0.000 0.866 212 T HN 0.249 nan 8.240 nan 0.000 0.427 213 V N 1.287 121.193 119.914 -0.014 0.000 2.343 213 V HA -0.094 3.990 4.120 -0.060 0.000 0.247 213 V C 2.784 178.878 176.094 0.001 0.000 1.051 213 V CA 2.060 64.361 62.300 0.001 0.000 1.036 213 V CB -1.153 30.692 31.823 0.037 0.000 0.654 213 V HN 0.613 nan 8.190 nan 0.000 0.451 214 G N 0.256 109.091 108.800 0.058 0.000 2.403 214 G HA2 -0.248 3.676 3.960 -0.060 0.000 0.216 214 G HA3 -0.248 3.676 3.960 -0.060 0.000 0.216 214 G C 1.565 176.464 174.900 -0.003 0.000 1.154 214 G CA 0.988 46.178 45.100 0.150 0.000 0.784 214 G HN 0.616 nan 8.290 nan 0.000 0.538 215 M N -0.157 119.135 119.600 -0.514 0.000 2.394 215 M HA 0.228 4.672 4.480 -0.060 0.000 0.264 215 M C 2.337 178.375 176.300 -0.437 0.000 1.073 215 M CA 1.360 56.041 55.300 -1.031 0.000 1.111 215 M CB -0.249 31.305 32.600 -1.743 0.000 1.401 215 M HN 0.143 nan 8.290 nan 0.000 0.448 216 R N 1.252 121.602 120.500 -0.250 0.000 2.066 216 R HA -0.033 4.271 4.340 -0.060 0.000 0.232 216 R C 2.271 178.540 176.300 -0.052 0.000 1.131 216 R CA 1.661 57.686 56.100 -0.125 0.000 0.955 216 R CB -0.411 29.842 30.300 -0.078 0.000 0.851 216 R HN 0.502 nan 8.270 nan 0.000 0.432 217 A N 0.109 122.920 122.820 -0.015 0.000 1.972 217 A HA -0.095 4.189 4.320 -0.060 0.000 0.219 217 A C 2.144 179.773 177.584 0.075 0.000 1.169 217 A CA 1.740 53.800 52.037 0.038 0.000 0.635 217 A CB -0.380 18.650 19.000 0.050 0.000 0.810 217 A HN 0.442 nan 8.150 nan 0.000 0.446 218 S N -0.525 115.232 115.700 0.095 0.000 2.368 218 S HA -0.113 4.321 4.470 -0.060 0.000 0.224 218 S C 1.854 176.518 174.600 0.106 0.000 1.029 218 S CA 1.322 59.624 58.200 0.170 0.000 0.988 218 S CB -0.397 63.015 63.200 0.354 0.000 0.838 218 S HN 0.331 nan 8.310 nan 0.000 0.462 219 V N 2.090 122.021 119.914 0.029 0.000 2.427 219 V HA -0.164 3.920 4.120 -0.060 0.000 0.248 219 V C 2.169 178.283 176.094 0.034 0.000 1.051 219 V CA 1.667 63.978 62.300 0.018 0.000 1.048 219 V CB -0.591 31.213 31.823 -0.033 0.000 0.666 219 V HN 0.528 nan 8.190 nan 0.000 0.456 220 E N -0.127 120.093 120.200 0.035 0.000 2.285 220 E HA -0.105 4.209 4.350 -0.060 0.000 0.194 220 E C 1.887 178.526 176.600 0.064 0.000 0.997 220 E CA 1.508 57.933 56.400 0.043 0.000 0.845 220 E CB -0.021 29.703 29.700 0.039 0.000 0.782 220 E HN 0.791 nan 8.360 nan 0.000 0.491 221 T N -3.375 111.231 114.554 0.087 0.000 3.009 221 T HA 0.093 4.407 4.350 -0.060 0.000 0.267 221 T C 0.749 175.513 174.700 0.106 0.000 0.942 221 T CA -0.431 61.733 62.100 0.106 0.000 0.883 221 T CB 0.646 69.617 68.868 0.171 0.000 1.192 221 T HN -0.071 nan 8.240 nan 0.000 0.524 222 S N 3.981 119.748 115.700 0.112 0.000 2.464 222 S HA 0.373 4.807 4.470 -0.060 0.000 0.313 222 S C -1.259 173.402 174.600 0.101 0.000 1.078 222 S CA -1.671 56.598 58.200 0.116 0.000 1.096 222 S CB 1.099 64.390 63.200 0.152 0.000 1.032 222 S HN 0.185 nan 8.310 nan 0.000 0.498 223 P HA -0.103 nan 4.420 nan 0.000 0.220 223 P C 1.301 178.662 177.300 0.103 0.000 1.148 223 P CA 0.858 64.001 63.100 0.071 0.000 0.803 223 P CB 0.133 31.855 31.700 0.037 0.000 0.782 224 L N -1.346 119.943 121.223 0.109 0.000 2.240 224 L HA -0.073 4.232 4.340 -0.060 0.000 0.211 224 L C 2.574 179.565 176.870 0.202 0.000 1.106 224 L CA 0.480 55.411 54.840 0.151 0.000 0.793 224 L CB -0.851 41.279 42.059 0.119 0.000 0.927 224 L HN -0.016 nan 8.230 nan 0.000 0.446 225 L N 0.080 121.407 121.223 0.172 0.000 2.141 225 L HA -0.166 4.138 4.340 -0.060 0.000 0.209 225 L C 2.678 179.636 176.870 0.147 0.000 1.094 225 L CA 1.612 56.559 54.840 0.179 0.000 0.763 225 L CB -0.659 41.517 42.059 0.195 0.000 0.908 225 L HN 0.120 nan 8.230 nan 0.000 0.437 226 R N -1.273 119.311 120.500 0.140 0.000 2.075 226 R HA -0.212 4.092 4.340 -0.060 0.000 0.232 226 R C 2.341 178.722 176.300 0.134 0.000 1.126 226 R CA 1.827 57.995 56.100 0.113 0.000 0.963 226 R CB -0.598 29.764 30.300 0.103 0.000 0.858 226 R HN 0.452 nan 8.270 nan 0.000 0.435 227 F N 1.827 121.798 119.950 0.036 0.000 2.186 227 F HA -0.128 4.365 4.527 -0.057 0.000 0.299 227 F C 2.563 178.383 175.800 0.033 0.000 1.090 227 F CA 1.531 59.548 58.000 0.030 0.000 1.307 227 F CB -0.262 38.755 39.000 0.029 0.000 1.019 227 F HN -0.073 nan 8.300 nan 0.000 0.489 228 R N 0.560 121.084 120.500 0.040 0.000 2.083 228 R HA -0.168 4.136 4.340 -0.060 0.000 0.237 228 R C 2.269 178.499 176.300 -0.117 0.000 1.137 228 R CA 1.650 57.721 56.100 -0.049 0.000 0.951 228 R CB -0.760 29.593 30.300 0.090 0.000 0.851 228 R HN 0.346 nan 8.270 nan 0.000 0.434 229 A N 0.871 123.659 122.820 -0.052 0.000 1.897 229 A HA -0.117 4.167 4.320 -0.060 0.000 0.215 229 A C 1.919 179.441 177.584 -0.103 0.000 1.181 229 A CA 1.379 53.380 52.037 -0.059 0.000 0.620 229 A CB -0.304 18.684 19.000 -0.019 0.000 0.821 229 A HN 0.551 nan 8.150 nan 0.000 0.443 230 E N 0.224 120.354 120.200 -0.117 0.000 2.028 230 E HA -0.086 4.228 4.350 -0.060 0.000 0.190 230 E C 1.341 177.828 176.600 -0.189 0.000 0.984 230 E CA 1.474 57.804 56.400 -0.117 0.000 0.800 230 E CB -0.138 29.525 29.700 -0.061 0.000 0.758 230 E HN 0.664 nan 8.360 nan 0.000 0.448 231 S N -0.659 114.815 115.700 -0.376 0.000 2.741 231 S HA 0.306 4.740 4.470 -0.060 0.000 0.247 231 S C 0.800 175.114 174.600 -0.477 0.000 1.050 231 S CA -0.507 57.442 58.200 -0.418 0.000 1.025 231 S CB 0.970 63.919 63.200 -0.417 0.000 0.897 231 S HN -0.014 nan 8.310 nan 0.000 0.508 232 V N -0.481 119.206 119.914 -0.378 0.000 3.161 232 V HA 0.105 4.189 4.120 -0.060 0.000 0.221 232 V C 2.108 178.124 176.094 -0.130 0.000 1.296 232 V CA 0.385 62.536 62.300 -0.249 0.000 1.306 232 V CB -0.449 31.238 31.823 -0.227 0.000 1.171 232 V HN 0.336 nan 8.190 nan 0.000 0.513 233 V N 1.288 121.135 119.914 -0.111 0.000 2.255 233 V HA -0.160 3.924 4.120 -0.060 0.000 0.247 233 V C -0.053 176.001 176.094 -0.066 0.000 1.051 233 V CA 2.991 65.249 62.300 -0.069 0.000 1.018 233 V CB -1.818 29.971 31.823 -0.055 0.000 0.641 233 V HN 0.437 nan 8.190 nan 0.000 0.445 234 P HA -0.268 nan 4.420 nan 0.000 0.217 234 P C 1.685 178.953 177.300 -0.054 0.000 1.158 234 P CA 2.499 65.560 63.100 -0.065 0.000 0.887 234 P CB -0.195 31.463 31.700 -0.070 0.000 0.792 235 A N -0.685 122.101 122.820 -0.058 0.000 1.898 235 A HA -0.197 4.087 4.320 -0.060 0.000 0.216 235 A C 2.262 179.822 177.584 -0.039 0.000 1.181 235 A CA 1.438 53.448 52.037 -0.045 0.000 0.620 235 A CB -0.980 17.993 19.000 -0.045 0.000 0.819 235 A HN 0.059 nan 8.150 nan 0.000 0.442 236 R N -1.279 119.196 120.500 -0.042 0.000 2.096 236 R HA -0.080 4.224 4.340 -0.060 0.000 0.235 236 R C 2.177 178.459 176.300 -0.031 0.000 1.127 236 R CA 1.420 57.498 56.100 -0.036 0.000 0.968 236 R CB -0.342 29.936 30.300 -0.036 0.000 0.861 236 R HN 0.421 nan 8.270 nan 0.000 0.440 237 M N 0.133 119.715 119.600 -0.030 0.000 2.080 237 M HA -0.150 4.294 4.480 -0.060 0.000 0.260 237 M C 2.458 178.746 176.300 -0.020 0.000 1.068 237 M CA 1.769 57.056 55.300 -0.020 0.000 1.109 237 M CB -0.984 31.600 32.600 -0.026 0.000 1.342 237 M HN 0.185 nan 8.290 nan 0.000 0.405 238 A N -0.405 122.399 122.820 -0.027 0.000 1.877 238 A HA -0.212 4.072 4.320 -0.060 0.000 0.216 238 A C 2.107 179.675 177.584 -0.028 0.000 1.186 238 A CA 2.004 54.024 52.037 -0.028 0.000 0.620 238 A CB -0.834 18.148 19.000 -0.030 0.000 0.822 238 A HN 0.610 nan 8.150 nan 0.000 0.443 239 E N -1.136 119.048 120.200 -0.026 0.000 2.110 239 E HA -0.249 4.065 4.350 -0.060 0.000 0.193 239 E C 1.915 178.504 176.600 -0.019 0.000 0.988 239 E CA 1.681 58.066 56.400 -0.024 0.000 0.804 239 E CB -0.182 29.503 29.700 -0.025 0.000 0.745 239 E HN 0.518 nan 8.360 nan 0.000 0.458 240 M N 0.516 120.107 119.600 -0.014 0.000 2.200 240 M HA 0.021 4.465 4.480 -0.060 0.000 0.265 240 M C 1.951 178.259 176.300 0.012 0.000 1.066 240 M CA 1.762 57.069 55.300 0.012 0.000 1.127 240 M CB -0.194 32.412 32.600 0.010 0.000 1.379 240 M HN 0.151 nan 8.290 nan 0.000 0.420 241 A N 0.176 122.988 122.820 -0.014 0.000 1.969 241 A HA -0.147 4.137 4.320 -0.060 0.000 0.218 241 A C 2.385 179.923 177.584 -0.077 0.000 1.169 241 A CA 1.657 53.668 52.037 -0.043 0.000 0.635 241 A CB -0.773 18.203 19.000 -0.040 0.000 0.810 241 A HN 0.575 nan 8.150 nan 0.000 0.445 242 R N -0.255 120.210 120.500 -0.058 0.000 2.075 242 R HA -0.128 4.176 4.340 -0.060 0.000 0.232 242 R C 2.060 178.311 176.300 -0.082 0.000 1.126 242 R CA 1.908 57.967 56.100 -0.068 0.000 0.963 242 R CB -0.781 29.491 30.300 -0.047 0.000 0.858 242 R HN 0.554 nan 8.270 nan 0.000 0.435 243 C N 0.480 119.753 119.300 -0.046 0.000 2.422 243 C HA -0.045 4.379 4.460 -0.060 0.000 0.279 243 C C 2.637 177.539 174.990 -0.146 0.000 1.305 243 C CA 0.411 59.413 59.018 -0.027 0.000 1.757 243 C CB -0.877 26.921 27.740 0.096 0.000 1.962 243 C HN 0.480 nan 8.230 nan 0.000 0.499 244 I N 0.550 121.008 120.570 -0.186 0.000 2.233 244 I HA -0.144 3.991 4.170 -0.060 0.000 0.243 244 I C 2.767 178.654 176.117 -0.382 0.000 1.093 244 I CA 1.307 62.355 61.300 -0.420 0.000 1.380 244 I CB -0.585 37.126 38.000 -0.482 0.000 1.067 244 I HN 0.303 nan 8.210 nan 0.000 0.413 245 R N 1.069 121.414 120.500 -0.259 0.000 2.083 245 R HA -0.183 4.121 4.340 -0.060 0.000 0.237 245 R C 1.886 178.116 176.300 -0.117 0.000 1.137 245 R CA 1.508 57.502 56.100 -0.177 0.000 0.951 245 R CB -0.423 29.777 30.300 -0.166 0.000 0.851 245 R HN 0.471 nan 8.270 nan 0.000 0.434 246 E N 0.356 120.439 120.200 -0.196 0.000 2.482 246 E HA 0.003 4.317 4.350 -0.060 0.000 0.196 246 E C -0.076 176.309 176.600 -0.358 0.000 1.047 246 E CA -0.121 56.155 56.400 -0.207 0.000 0.869 246 E CB 0.118 29.737 29.700 -0.134 0.000 0.836 246 E HN 0.159 nan 8.360 nan 0.000 0.520 247 R N 1.379 121.474 120.500 -0.675 0.000 3.422 247 R HA -0.150 4.154 4.340 -0.060 0.000 0.267 247 R C -0.638 175.415 176.300 -0.411 0.000 1.074 247 R CA 0.581 55.936 56.100 -1.241 0.000 0.718 247 R CB -1.547 28.055 30.300 -1.164 0.000 1.157 247 R HN 0.112 nan 8.270 nan 0.000 0.440 248 D N -0.011 120.287 120.400 -0.170 0.000 2.422 248 D HA 0.027 4.631 4.640 -0.060 0.000 0.227 248 D C 0.583 177.080 176.300 0.328 0.000 1.190 248 D CA -0.295 53.760 54.000 0.091 0.000 0.905 248 D CB 0.230 41.049 40.800 0.032 0.000 1.034 248 D HN 0.087 nan 8.370 nan 0.000 0.507 249 F N 6.082 126.246 119.950 0.358 0.000 2.051 249 F HA -0.025 4.465 4.527 -0.062 0.000 0.296 249 F C -0.779 175.195 175.800 0.289 0.000 1.122 249 F CA 1.025 59.266 58.000 0.403 0.000 1.201 249 F CB -0.843 38.324 39.000 0.279 0.000 0.978 249 F HN 0.345 nan 8.300 nan 0.000 0.472 250 P HA -0.198 nan 4.420 nan 0.000 0.216 250 P C 1.746 179.024 177.300 -0.037 0.000 1.154 250 P CA 2.276 65.412 63.100 0.060 0.000 0.865 250 P CB -0.176 31.602 31.700 0.131 0.000 0.789 251 S N -1.027 114.685 115.700 0.019 0.000 2.383 251 S HA -0.102 4.332 4.470 -0.060 0.000 0.227 251 S C 1.636 176.208 174.600 -0.046 0.000 1.026 251 S CA 0.776 58.973 58.200 -0.006 0.000 0.981 251 S CB -1.065 62.151 63.200 0.026 0.000 0.818 251 S HN 0.136 nan 8.310 nan 0.000 0.472 252 F N 2.757 122.600 119.950 -0.178 0.000 2.075 252 F HA -0.075 4.415 4.527 -0.061 0.000 0.297 252 F C 2.295 177.857 175.800 -0.397 0.000 1.113 252 F CA 1.168 59.027 58.000 -0.235 0.000 1.218 252 F CB -0.893 38.023 39.000 -0.141 0.000 0.984 252 F HN 0.164 nan 8.300 nan 0.000 0.472 253 A N 0.427 122.851 122.820 -0.661 0.000 1.865 253 A HA -0.248 4.036 4.320 -0.060 0.000 0.217 253 A C 2.196 179.483 177.584 -0.494 0.000 1.191 253 A CA 1.964 53.563 52.037 -0.729 0.000 0.623 253 A CB -1.101 17.489 19.000 -0.683 0.000 0.826 253 A HN 0.624 nan 8.150 nan 0.000 0.444 254 Q N -1.003 118.612 119.800 -0.308 0.000 2.014 254 Q HA -0.186 4.118 4.340 -0.060 0.000 0.207 254 Q C 2.142 178.009 176.000 -0.220 0.000 0.993 254 Q CA 1.412 57.099 55.803 -0.195 0.000 0.850 254 Q CB -0.422 28.259 28.738 -0.095 0.000 0.916 254 Q HN 0.530 nan 8.270 nan 0.000 0.417 255 L N 0.692 121.773 121.223 -0.237 0.000 2.013 255 L HA -0.209 4.095 4.340 -0.060 0.000 0.212 255 L C 2.254 178.960 176.870 -0.273 0.000 1.073 255 L CA 2.007 56.719 54.840 -0.213 0.000 0.753 255 L CB -1.362 40.576 42.059 -0.200 0.000 0.890 255 L HN 0.319 nan 8.230 nan 0.000 0.432 256 T N -0.406 113.867 114.554 -0.467 0.000 2.684 256 T HA -0.240 4.074 4.350 -0.060 0.000 0.267 256 T C 1.992 176.515 174.700 -0.295 0.000 1.036 256 T CA 1.720 63.538 62.100 -0.471 0.000 1.148 256 T CB -0.105 68.287 68.868 -0.793 0.000 0.863 256 T HN 0.271 nan 8.240 nan 0.000 0.436 257 M N 0.458 119.840 119.600 -0.364 0.000 2.132 257 M HA -0.056 4.388 4.480 -0.060 0.000 0.263 257 M C 2.313 178.573 176.300 -0.066 0.000 1.065 257 M CA 1.590 56.671 55.300 -0.365 0.000 1.122 257 M CB -0.334 31.889 32.600 -0.628 0.000 1.365 257 M HN 0.125 nan 8.290 nan 0.000 0.411 258 K N -0.061 120.304 120.400 -0.058 0.000 2.147 258 K HA -0.172 4.112 4.320 -0.060 0.000 0.205 258 K C 1.390 178.016 176.600 0.044 0.000 1.049 258 K CA 1.416 57.715 56.287 0.021 0.000 0.936 258 K CB -0.173 32.329 32.500 0.004 0.000 0.722 258 K HN 0.243 nan 8.250 nan 0.000 0.446 259 D N -0.124 120.281 120.400 0.009 0.000 2.249 259 D HA -0.064 4.540 4.640 -0.060 0.000 0.205 259 D C 1.928 178.300 176.300 0.119 0.000 0.962 259 D CA 0.605 54.631 54.000 0.043 0.000 0.860 259 D CB 0.182 40.978 40.800 -0.006 0.000 0.955 259 D HN -0.027 nan 8.370 nan 0.000 0.505 260 S N -0.319 115.470 115.700 0.147 0.000 2.355 260 S HA -0.128 4.306 4.470 -0.060 0.000 0.222 260 S C 1.811 176.602 174.600 0.318 0.000 1.031 260 S CA 1.041 59.423 58.200 0.303 0.000 0.993 260 S CB -0.278 63.153 63.200 0.386 0.000 0.859 260 S HN 0.215 nan 8.310 nan 0.000 0.453 261 N N 1.278 120.119 118.700 0.234 0.000 2.166 261 N HA -0.111 4.593 4.740 -0.060 0.000 0.186 261 N C 1.828 177.412 175.510 0.123 0.000 1.019 261 N CA 1.108 54.260 53.050 0.169 0.000 0.856 261 N CB -0.592 37.998 38.487 0.173 0.000 0.993 261 N HN 0.633 nan 8.380 nan 0.000 0.426 262 Q N -0.501 119.372 119.800 0.123 0.000 2.123 262 Q HA -0.098 4.206 4.340 -0.060 0.000 0.199 262 Q C 1.854 177.903 176.000 0.081 0.000 0.966 262 Q CA 0.738 56.603 55.803 0.104 0.000 0.845 262 Q CB -0.106 28.698 28.738 0.109 0.000 0.907 262 Q HN 0.315 nan 8.270 nan 0.000 0.439 263 F N 0.998 120.904 119.950 -0.072 0.000 2.046 263 F HA -0.269 4.224 4.527 -0.058 0.000 0.297 263 F C 1.960 177.542 175.800 -0.364 0.000 1.123 263 F CA 1.970 59.811 58.000 -0.263 0.000 1.199 263 F CB -0.919 37.860 39.000 -0.367 0.000 0.972 263 F HN 0.192 nan 8.300 nan 0.000 0.474 264 H N 0.255 118.846 119.070 -0.799 0.000 2.457 264 H HA -0.034 4.486 4.556 -0.060 0.000 0.297 264 H C 2.347 177.467 175.328 -0.348 0.000 1.092 264 H CA 1.230 56.819 56.048 -0.765 0.000 1.309 264 H CB -0.718 28.733 29.762 -0.518 0.000 1.382 264 H HN 0.451 nan 8.280 nan 0.000 0.535 265 A N 0.875 123.642 122.820 -0.088 0.000 1.902 265 A HA -0.173 4.111 4.320 -0.060 0.000 0.217 265 A C 2.708 180.287 177.584 -0.009 0.000 1.181 265 A CA 2.274 54.310 52.037 -0.001 0.000 0.623 265 A CB -0.908 18.123 19.000 0.051 0.000 0.818 265 A HN 0.564 nan 8.150 nan 0.000 0.443 266 T N -3.333 111.212 114.554 -0.015 0.000 2.915 266 T HA -0.158 4.156 4.350 -0.060 0.000 0.269 266 T C 1.784 176.517 174.700 0.055 0.000 1.071 266 T CA 1.485 63.625 62.100 0.066 0.000 1.132 266 T CB -1.094 67.874 68.868 0.167 0.000 0.878 266 T HN 0.391 nan 8.240 nan 0.000 0.479 267 C N 0.736 119.975 119.300 -0.102 0.000 2.450 267 C HA 0.225 4.649 4.460 -0.060 0.000 0.279 267 C C 2.490 177.461 174.990 -0.031 0.000 1.335 267 C CA -0.013 58.964 59.018 -0.068 0.000 1.749 267 C CB -1.421 26.146 27.740 -0.288 0.000 1.963 267 C HN 0.491 nan 8.230 nan 0.000 0.501 268 L N 1.416 122.617 121.223 -0.037 0.000 2.217 268 L HA 0.013 4.317 4.340 -0.060 0.000 0.211 268 L C 1.662 178.555 176.870 0.039 0.000 1.107 268 L CA 1.946 56.783 54.840 -0.005 0.000 0.783 268 L CB -1.083 40.978 42.059 0.004 0.000 0.919 268 L HN 0.273 nan 8.230 nan 0.000 0.442 269 D N -1.512 118.923 120.400 0.059 0.000 2.349 269 D HA -0.029 4.575 4.640 -0.060 0.000 0.224 269 D C 0.386 176.760 176.300 0.124 0.000 1.029 269 D CA 0.185 54.237 54.000 0.086 0.000 0.879 269 D CB 0.199 41.049 40.800 0.084 0.000 0.906 269 D HN 0.225 nan 8.370 nan 0.000 0.528 270 T N -0.171 114.460 114.554 0.127 0.000 2.868 270 T HA 0.256 4.570 4.350 -0.060 0.000 0.292 270 T C -0.577 174.236 174.700 0.187 0.000 1.028 270 T CA -0.228 61.966 62.100 0.156 0.000 1.059 270 T CB 0.888 69.846 68.868 0.151 0.000 0.991 270 T HN -0.007 nan 8.240 nan 0.000 0.531 271 F N 2.853 122.823 119.950 0.034 0.000 2.539 271 F HA 0.468 4.959 4.527 -0.060 0.000 0.328 271 F C -2.456 173.355 175.800 0.018 0.000 1.148 271 F CA -2.441 55.571 58.000 0.019 0.000 0.940 271 F CB 1.045 40.054 39.000 0.016 0.000 1.194 271 F HN 0.348 nan 8.300 nan 0.000 0.438 272 P HA 0.211 nan 4.420 nan 0.000 0.270 272 P C -2.654 174.524 177.300 -0.203 0.000 1.223 272 P CA -0.822 61.915 63.100 -0.605 0.000 0.785 272 P CB 0.017 31.449 31.700 -0.448 0.000 0.923 273 P HA 0.156 nan 4.420 nan 0.000 0.271 273 P C -0.584 176.660 177.300 -0.094 0.000 1.218 273 P CA 0.373 63.445 63.100 -0.047 0.000 0.780 273 P CB 0.760 32.447 31.700 -0.021 0.000 0.901 274 I N 1.006 121.512 120.570 -0.107 0.000 2.460 274 I HA 0.312 4.446 4.170 -0.060 0.000 0.298 274 I C 0.546 176.484 176.117 -0.298 0.000 0.989 274 I CA -0.536 60.625 61.300 -0.231 0.000 1.173 274 I CB 1.866 39.721 38.000 -0.242 0.000 1.338 274 I HN 0.277 nan 8.210 nan 0.000 0.456 275 S N 4.209 119.676 115.700 -0.388 0.000 2.756 275 S HA 0.466 4.900 4.470 -0.060 0.000 0.303 275 S C -0.336 174.095 174.600 -0.283 0.000 1.135 275 S CA -0.366 57.678 58.200 -0.259 0.000 1.066 275 S CB 0.504 63.629 63.200 -0.125 0.000 1.008 275 S HN 0.549 nan 8.310 nan 0.000 0.482 276 Y N 3.329 123.623 120.300 -0.011 0.000 2.535 276 Y HA 0.417 4.931 4.550 -0.059 0.000 0.264 276 Y C 0.543 176.379 175.900 -0.107 0.000 1.087 276 Y CA -0.424 57.677 58.100 0.002 0.000 1.285 276 Y CB 0.510 39.041 38.460 0.118 0.000 1.200 276 Y HN 0.378 nan 8.280 nan 0.000 0.514 277 L N 2.963 124.117 121.223 -0.115 0.000 2.331 277 L HA 0.178 4.482 4.340 -0.060 0.000 0.278 277 L C -0.342 176.487 176.870 -0.069 0.000 1.106 277 L CA -0.544 54.104 54.840 -0.320 0.000 0.824 277 L CB 0.347 41.992 42.059 -0.689 0.000 1.142 277 L HN 0.307 nan 8.230 nan 0.000 0.443 278 N N 2.369 121.039 118.700 -0.051 0.000 2.741 278 N HA 0.382 5.086 4.740 -0.060 0.000 0.310 278 N C 0.627 176.219 175.510 0.136 0.000 1.295 278 N CA -0.291 52.793 53.050 0.056 0.000 0.893 278 N CB 0.847 39.354 38.487 0.034 0.000 1.247 278 N HN 0.471 nan 8.380 nan 0.000 0.596 279 A N 0.016 122.917 122.820 0.135 0.000 1.958 279 A HA -0.158 4.126 4.320 -0.060 0.000 0.221 279 A C 1.926 179.617 177.584 0.178 0.000 1.178 279 A CA 1.472 53.609 52.037 0.168 0.000 0.642 279 A CB -0.935 18.129 19.000 0.107 0.000 0.816 279 A HN 0.631 nan 8.150 nan 0.000 0.453 280 I N 0.050 120.684 120.570 0.107 0.000 2.252 280 I HA -0.153 3.981 4.170 -0.060 0.000 0.245 280 I C 2.570 178.690 176.117 0.005 0.000 1.102 280 I CA 1.659 63.004 61.300 0.076 0.000 1.385 280 I CB -1.668 36.316 38.000 -0.027 0.000 1.064 280 I HN 0.233 nan 8.210 nan 0.000 0.414 281 S N 0.074 115.730 115.700 -0.073 0.000 2.374 281 S HA -0.227 4.207 4.470 -0.060 0.000 0.227 281 S C 1.753 176.084 174.600 -0.447 0.000 1.037 281 S CA 1.584 59.617 58.200 -0.279 0.000 1.024 281 S CB -0.436 62.374 63.200 -0.650 0.000 0.861 281 S HN 0.486 nan 8.310 nan 0.000 0.456 282 W N 1.697 122.841 121.300 -0.260 0.000 2.418 282 W HA 0.089 4.714 4.660 -0.058 0.000 0.292 282 W C 2.572 178.992 176.519 -0.165 0.000 1.213 282 W CA 0.215 57.374 57.345 -0.310 0.000 1.283 282 W CB -0.163 29.174 29.460 -0.207 0.000 1.119 282 W HN 0.152 nan 8.180 nan 0.000 0.542 283 R N -0.107 120.562 120.500 0.281 0.000 2.115 283 R HA -0.088 4.216 4.340 -0.060 0.000 0.230 283 R C 1.879 178.400 176.300 0.369 0.000 1.111 283 R CA 1.282 57.615 56.100 0.389 0.000 0.976 283 R CB -0.639 29.936 30.300 0.457 0.000 0.870 283 R HN 0.295 nan 8.270 nan 0.000 0.445 284 I N 0.578 121.285 120.570 0.229 0.000 2.286 284 I HA -0.234 3.900 4.170 -0.060 0.000 0.245 284 I C 2.280 178.447 176.117 0.084 0.000 1.104 284 I CA 1.107 62.514 61.300 0.179 0.000 1.397 284 I CB -0.122 37.900 38.000 0.038 0.000 1.072 284 I HN 0.087 nan 8.210 nan 0.000 0.417 285 I N 0.332 120.793 120.570 -0.181 0.000 2.163 285 I HA -0.374 3.760 4.170 -0.060 0.000 0.243 285 I C 2.344 178.454 176.117 -0.012 0.000 1.085 285 I CA 1.868 62.878 61.300 -0.483 0.000 1.347 285 I CB -0.547 36.920 38.000 -0.889 0.000 1.044 285 I HN 0.310 nan 8.210 nan 0.000 0.408 286 H N -0.522 118.684 119.070 0.227 0.000 2.491 286 H HA -0.141 4.379 4.556 -0.060 0.000 0.290 286 H C 1.941 177.458 175.328 0.314 0.000 1.050 286 H CA 0.712 56.951 56.048 0.319 0.000 1.309 286 H CB 0.206 30.131 29.762 0.272 0.000 1.392 286 H HN 0.215 nan 8.280 nan 0.000 0.554 287 L N 0.177 121.639 121.223 0.398 0.000 2.072 287 L HA -0.094 4.210 4.340 -0.060 0.000 0.205 287 L C 2.014 179.157 176.870 0.455 0.000 1.079 287 L CA 1.000 56.075 54.840 0.392 0.000 0.752 287 L CB -0.277 41.999 42.059 0.362 0.000 0.906 287 L HN 0.047 nan 8.230 nan 0.000 0.436 288 V N -0.336 119.822 119.914 0.406 0.000 2.343 288 V HA -0.293 3.791 4.120 -0.060 0.000 0.247 288 V C 2.601 178.895 176.094 0.334 0.000 1.051 288 V CA 1.894 64.412 62.300 0.365 0.000 1.036 288 V CB -0.964 31.018 31.823 0.266 0.000 0.654 288 V HN 0.548 nan 8.190 nan 0.000 0.451 289 H N -0.041 119.285 119.070 0.427 0.000 2.389 289 H HA -0.013 4.507 4.556 -0.060 0.000 0.299 289 H C 2.552 178.085 175.328 0.343 0.000 1.081 289 H CA 1.169 57.433 56.048 0.361 0.000 1.345 289 H CB -0.038 29.932 29.762 0.347 0.000 1.393 289 H HN 0.258 nan 8.280 nan 0.000 0.520 290 R N 0.129 120.913 120.500 0.474 0.000 2.090 290 R HA -0.077 4.227 4.340 -0.060 0.000 0.228 290 R C 2.258 178.810 176.300 0.419 0.000 1.110 290 R CA 0.350 56.679 56.100 0.382 0.000 0.973 290 R CB -1.175 29.322 30.300 0.328 0.000 0.869 290 R HN 0.273 nan 8.270 nan 0.000 0.440 291 F N 2.526 122.678 119.950 0.336 0.000 2.075 291 F HA -0.183 4.308 4.527 -0.061 0.000 0.297 291 F C 1.894 177.948 175.800 0.424 0.000 1.113 291 F CA 1.508 59.737 58.000 0.381 0.000 1.218 291 F CB -0.235 39.015 39.000 0.417 0.000 0.984 291 F HN -0.010 nan 8.300 nan 0.000 0.472 292 N N 0.725 119.730 118.700 0.510 0.000 2.120 292 N HA -0.168 4.536 4.740 -0.060 0.000 0.188 292 N C 1.977 177.650 175.510 0.273 0.000 1.024 292 N CA 1.537 54.798 53.050 0.351 0.000 0.852 292 N CB -0.919 37.760 38.487 0.320 0.000 1.003 292 N HN 0.408 nan 8.380 nan 0.000 0.424 293 A N 0.914 123.900 122.820 0.278 0.000 1.972 293 A HA -0.195 4.089 4.320 -0.060 0.000 0.219 293 A C 2.063 179.742 177.584 0.157 0.000 1.169 293 A CA 1.411 53.569 52.037 0.202 0.000 0.635 293 A CB -0.884 18.238 19.000 0.204 0.000 0.810 293 A HN 0.504 nan 8.150 nan 0.000 0.446 294 H N -1.042 118.083 119.070 0.091 0.000 2.389 294 H HA -0.137 4.383 4.556 -0.060 0.000 0.299 294 H C 1.393 176.664 175.328 -0.096 0.000 1.081 294 H CA 1.911 57.951 56.048 -0.014 0.000 1.345 294 H CB -0.143 29.583 29.762 -0.060 0.000 1.393 294 H HN 0.630 nan 8.280 nan 0.000 0.520 295 H N -0.532 118.438 119.070 -0.166 0.000 2.539 295 H HA 0.166 4.687 4.556 -0.059 0.000 0.267 295 H C 1.395 176.663 175.328 -0.100 0.000 0.982 295 H CA 0.681 56.612 56.048 -0.195 0.000 1.146 295 H CB 0.026 29.732 29.762 -0.094 0.000 1.382 295 H HN 0.619 nan 8.280 nan 0.000 0.577 296 G N 1.141 109.965 108.800 0.039 0.000 2.321 296 G HA2 -0.294 3.630 3.960 -0.060 0.000 0.287 296 G HA3 -0.294 3.630 3.960 -0.060 0.000 0.287 296 G C -0.515 174.438 174.900 0.089 0.000 1.018 296 G CA 0.885 46.013 45.100 0.047 0.000 0.855 296 G HN 0.531 nan 8.290 nan 0.000 0.507 297 D N -1.669 118.814 120.400 0.139 0.000 2.769 297 D HA 0.406 5.010 4.640 -0.060 0.000 0.219 297 D C 0.044 176.451 176.300 0.179 0.000 1.245 297 D CA -0.096 53.991 54.000 0.145 0.000 0.801 297 D CB 0.500 41.384 40.800 0.141 0.000 1.598 297 D HN -0.039 nan 8.370 nan 0.000 0.485 298 T N 3.516 118.176 114.554 0.177 0.000 2.961 298 T HA 0.163 4.477 4.350 -0.060 0.000 0.270 298 T C 1.143 176.023 174.700 0.299 0.000 0.926 298 T CA 0.096 62.314 62.100 0.196 0.000 1.112 298 T CB 0.256 69.197 68.868 0.122 0.000 0.926 298 T HN 0.232 nan 8.240 nan 0.000 0.612 299 K N 1.337 121.910 120.400 0.289 0.000 2.354 299 K HA 0.269 4.553 4.320 -0.060 0.000 0.194 299 K C 0.187 176.979 176.600 0.321 0.000 1.038 299 K CA 0.161 56.617 56.287 0.282 0.000 1.052 299 K CB 0.749 33.317 32.500 0.113 0.000 0.861 299 K HN 0.315 nan 8.250 nan 0.000 0.535 300 V N 0.445 120.523 119.914 0.273 0.000 3.007 300 V HA 0.659 4.743 4.120 -0.060 0.000 0.311 300 V C -1.308 174.781 176.094 -0.008 0.000 1.120 300 V CA -1.172 61.150 62.300 0.036 0.000 0.980 300 V CB 1.920 33.477 31.823 -0.443 0.000 1.033 300 V HN 0.085 nan 8.190 nan 0.000 0.429 301 A N 2.589 125.377 122.820 -0.055 0.000 2.475 301 A HA 0.979 5.263 4.320 -0.060 0.000 0.301 301 A C -1.560 175.948 177.584 -0.126 0.000 1.059 301 A CA -0.557 51.364 52.037 -0.194 0.000 0.710 301 A CB 1.828 20.680 19.000 -0.247 0.000 1.288 301 A HN 1.316 nan 8.150 nan 0.000 0.408 302 Y N -1.106 119.144 120.300 -0.083 0.000 2.562 302 Y HA 0.912 5.427 4.550 -0.058 0.000 0.343 302 Y C -0.190 175.676 175.900 -0.056 0.000 1.025 302 Y CA -1.153 56.877 58.100 -0.116 0.000 1.082 302 Y CB 1.669 40.080 38.460 -0.081 0.000 1.264 302 Y HN 0.720 nan 8.280 nan 0.000 0.478 303 T N 2.567 117.162 114.554 0.068 0.000 3.097 303 T HA 0.645 4.959 4.350 -0.060 0.000 0.332 303 T C -2.207 172.454 174.700 -0.065 0.000 1.269 303 T CA -0.565 61.633 62.100 0.163 0.000 1.076 303 T CB 0.346 69.306 68.868 0.154 0.000 1.209 303 T HN 0.493 nan 8.240 nan 0.000 0.474 304 F N 2.937 123.005 119.950 0.197 0.000 2.520 304 F HA 0.550 5.042 4.527 -0.060 0.000 0.322 304 F C 0.778 176.798 175.800 0.367 0.000 1.103 304 F CA -0.870 57.242 58.000 0.187 0.000 0.926 304 F CB 1.745 40.749 39.000 0.007 0.000 1.154 304 F HN 0.486 nan 8.300 nan 0.000 0.453 305 D N 1.084 121.691 120.400 0.345 0.000 2.350 305 D HA 0.356 4.960 4.640 -0.060 0.000 0.272 305 D C 0.196 176.587 176.300 0.151 0.000 1.204 305 D CA -0.196 53.922 54.000 0.197 0.000 1.124 305 D CB 0.196 41.004 40.800 0.013 0.000 1.189 305 D HN 0.440 nan 8.370 nan 0.000 0.556 306 A N -0.055 122.650 122.820 -0.191 0.000 3.260 306 A HA 0.577 4.861 4.320 -0.060 0.000 0.268 306 A C 0.326 177.613 177.584 -0.496 0.000 1.491 306 A CA 0.273 51.782 52.037 -0.881 0.000 1.181 306 A CB -0.657 17.878 19.000 -0.775 0.000 1.137 306 A HN 0.440 nan 8.150 nan 0.000 0.642 307 G N 0.016 108.765 108.800 -0.085 0.000 2.451 307 G HA2 0.500 4.424 3.960 -0.060 0.000 0.292 307 G HA3 0.500 4.424 3.960 -0.060 0.000 0.292 307 G C -2.748 172.241 174.900 0.148 0.000 1.427 307 G CA -0.291 44.872 45.100 0.105 0.000 0.792 307 G HN -0.099 nan 8.290 nan 0.000 0.498 308 P HA 0.053 nan 4.420 nan 0.000 0.245 308 P C 0.005 177.389 177.300 0.140 0.000 1.206 308 P CA -0.042 63.109 63.100 0.085 0.000 0.781 308 P CB 0.172 31.888 31.700 0.027 0.000 0.994 309 N N 1.378 120.109 118.700 0.050 0.000 2.454 309 N HA 0.178 4.882 4.740 -0.060 0.000 0.254 309 N C 0.263 175.662 175.510 -0.185 0.000 1.228 309 N CA 0.356 53.361 53.050 -0.073 0.000 0.900 309 N CB 0.350 38.760 38.487 -0.128 0.000 1.089 309 N HN 0.083 nan 8.380 nan 0.000 0.449 310 A N 1.766 124.366 122.820 -0.366 0.000 2.292 310 A HA 0.490 4.774 4.320 -0.060 0.000 0.319 310 A C -0.221 177.041 177.584 -0.536 0.000 1.206 310 A CA -0.670 50.900 52.037 -0.780 0.000 0.835 310 A CB 0.661 19.305 19.000 -0.594 0.000 1.164 310 A HN 0.396 nan 8.150 nan 0.000 0.505 311 V N 4.580 124.156 119.914 -0.563 0.000 2.370 311 V HA 0.329 4.413 4.120 -0.060 0.000 0.279 311 V C -0.341 175.551 176.094 -0.337 0.000 1.029 311 V CA -0.410 61.660 62.300 -0.383 0.000 0.870 311 V CB 1.133 32.785 31.823 -0.285 0.000 0.984 311 V HN 0.688 nan 8.190 nan 0.000 0.451 312 I N 5.202 125.569 120.570 -0.337 0.000 2.378 312 I HA 0.479 4.613 4.170 -0.060 0.000 0.291 312 I C -0.547 175.370 176.117 -0.333 0.000 0.992 312 I CA -0.373 60.778 61.300 -0.248 0.000 1.154 312 I CB 1.513 39.410 38.000 -0.170 0.000 1.315 312 I HN 0.410 nan 8.210 nan 0.000 0.448 313 F N 3.750 123.669 119.950 -0.051 0.000 2.436 313 F HA 0.608 5.100 4.527 -0.058 0.000 0.340 313 F C 0.662 176.555 175.800 0.155 0.000 1.113 313 F CA -0.241 57.819 58.000 0.100 0.000 1.022 313 F CB 2.030 41.219 39.000 0.315 0.000 1.128 313 F HN 0.374 nan 8.300 nan 0.000 0.466 314 T N 3.506 118.148 114.554 0.146 0.000 2.786 314 T HA 0.526 4.840 4.350 -0.060 0.000 0.316 314 T C -1.236 173.206 174.700 -0.431 0.000 1.503 314 T CA -0.682 61.300 62.100 -0.197 0.000 1.019 314 T CB 0.831 69.557 68.868 -0.237 0.000 1.415 314 T HN 0.418 nan 8.240 nan 0.000 0.496 315 L N 2.848 123.682 121.223 -0.648 0.000 2.399 315 L HA 0.340 4.644 4.340 -0.060 0.000 0.266 315 L C 1.747 178.472 176.870 -0.241 0.000 1.114 315 L CA -0.739 53.817 54.840 -0.473 0.000 0.804 315 L CB 0.850 42.619 42.059 -0.483 0.000 1.146 315 L HN 0.891 nan 8.230 nan 0.000 0.451 316 D N 0.921 121.220 120.400 -0.168 0.000 2.149 316 D HA -0.305 4.299 4.640 -0.060 0.000 0.194 316 D C 1.143 177.411 176.300 -0.054 0.000 1.001 316 D CA 2.031 55.977 54.000 -0.090 0.000 0.849 316 D CB -0.584 40.179 40.800 -0.062 0.000 0.939 316 D HN 0.804 nan 8.370 nan 0.000 0.449 317 D N -0.684 119.684 120.400 -0.054 0.000 2.378 317 D HA -0.106 4.498 4.640 -0.060 0.000 0.222 317 D C 1.623 177.932 176.300 0.015 0.000 0.980 317 D CA 1.466 55.459 54.000 -0.012 0.000 0.907 317 D CB -0.208 40.589 40.800 -0.005 0.000 0.899 317 D HN 0.355 nan 8.370 nan 0.000 0.527 318 T N -2.084 112.465 114.554 -0.008 0.000 3.040 318 T HA 0.191 4.505 4.350 -0.060 0.000 0.266 318 T C 1.493 176.248 174.700 0.092 0.000 1.005 318 T CA -0.055 62.082 62.100 0.061 0.000 0.906 318 T CB -0.153 68.734 68.868 0.033 0.000 1.082 318 T HN 0.001 nan 8.240 nan 0.000 0.531 319 V N 2.048 121.986 119.914 0.041 0.000 2.261 319 V HA -0.044 4.040 4.120 -0.060 0.000 0.246 319 V C 3.193 179.357 176.094 0.117 0.000 1.047 319 V CA 2.206 64.546 62.300 0.067 0.000 1.015 319 V CB -1.315 30.519 31.823 0.018 0.000 0.642 319 V HN 0.687 nan 8.190 nan 0.000 0.446 320 A N -0.607 122.271 122.820 0.097 0.000 1.883 320 A HA -0.315 3.969 4.320 -0.060 0.000 0.217 320 A C 2.300 179.964 177.584 0.133 0.000 1.186 320 A CA 2.277 54.375 52.037 0.101 0.000 0.624 320 A CB -0.584 18.463 19.000 0.077 0.000 0.822 320 A HN 0.657 nan 8.150 nan 0.000 0.444 321 E N -1.701 118.611 120.200 0.187 0.000 2.106 321 E HA -0.171 4.143 4.350 -0.060 0.000 0.192 321 E C 1.779 178.535 176.600 0.260 0.000 0.984 321 E CA 1.096 57.652 56.400 0.261 0.000 0.806 321 E CB -0.230 29.701 29.700 0.385 0.000 0.750 321 E HN 0.576 nan 8.360 nan 0.000 0.458 322 F N 0.752 120.718 119.950 0.026 0.000 2.186 322 F HA -0.139 4.353 4.527 -0.058 0.000 0.299 322 F C 1.979 177.735 175.800 -0.074 0.000 1.090 322 F CA 0.972 58.793 58.000 -0.297 0.000 1.307 322 F CB -0.224 38.493 39.000 -0.471 0.000 1.019 322 F HN -0.122 nan 8.300 nan 0.000 0.489 323 V N 0.278 120.162 119.914 -0.050 0.000 2.427 323 V HA -0.258 3.826 4.120 -0.060 0.000 0.248 323 V C 2.683 178.847 176.094 0.117 0.000 1.051 323 V CA 1.612 63.912 62.300 -0.000 0.000 1.048 323 V CB -1.385 30.513 31.823 0.124 0.000 0.666 323 V HN 0.450 nan 8.190 nan 0.000 0.456 324 A N -0.172 122.716 122.820 0.113 0.000 2.015 324 A HA -0.036 4.248 4.320 -0.060 0.000 0.219 324 A C 2.375 180.051 177.584 0.153 0.000 1.163 324 A CA 1.804 53.925 52.037 0.141 0.000 0.646 324 A CB -0.511 18.534 19.000 0.075 0.000 0.806 324 A HN 0.548 nan 8.150 nan 0.000 0.448 325 A N -0.068 122.774 122.820 0.035 0.000 1.897 325 A HA 0.053 4.338 4.320 -0.060 0.000 0.215 325 A C 2.319 179.932 177.584 0.049 0.000 1.181 325 A CA 1.827 53.884 52.037 0.033 0.000 0.620 325 A CB -1.109 17.841 19.000 -0.084 0.000 0.821 325 A HN 1.150 nan 8.150 nan 0.000 0.443 326 V N -3.790 116.070 119.914 -0.089 0.000 2.548 326 V HA -0.162 3.922 4.120 -0.060 0.000 0.249 326 V C 2.109 178.418 176.094 0.359 0.000 1.055 326 V CA 1.594 63.974 62.300 0.134 0.000 1.065 326 V CB -0.997 30.817 31.823 -0.016 0.000 0.681 326 V HN 0.707 nan 8.190 nan 0.000 0.462 327 W N 1.575 122.977 121.300 0.171 0.000 2.358 327 W HA -0.201 4.423 4.660 -0.061 0.000 0.303 327 W C 2.641 179.195 176.519 0.059 0.000 1.208 327 W CA 2.316 59.750 57.345 0.147 0.000 1.274 327 W CB -0.773 28.765 29.460 0.130 0.000 1.138 327 W HN 0.687 nan 8.180 nan 0.000 0.515 328 H N -0.949 118.293 119.070 0.286 0.000 2.357 328 H HA -0.038 4.482 4.556 -0.060 0.000 0.301 328 H C 2.359 177.681 175.328 -0.010 0.000 1.082 328 H CA 2.860 58.982 56.048 0.123 0.000 1.342 328 H CB -0.831 28.967 29.762 0.060 0.000 1.389 328 H HN 0.025 nan 8.280 nan 0.000 0.511 329 G N -1.170 107.479 108.800 -0.252 0.000 2.421 329 G HA2 -0.085 3.839 3.960 -0.060 0.000 0.217 329 G HA3 -0.085 3.839 3.960 -0.060 0.000 0.217 329 G C -0.143 174.113 174.900 -1.072 0.000 1.143 329 G CA 0.453 45.126 45.100 -0.710 0.000 0.784 329 G HN 0.364 nan 8.290 nan 0.000 0.541 330 F N 1.629 121.539 119.950 -0.067 0.000 2.710 330 F HA 0.334 4.826 4.527 -0.060 0.000 0.345 330 F C -2.410 173.282 175.800 -0.180 0.000 1.362 330 F CA -2.780 55.169 58.000 -0.085 0.000 1.175 330 F CB 1.617 40.594 39.000 -0.038 0.000 1.561 330 F HN -0.153 nan 8.300 nan 0.000 0.593 331 P HA 0.061 nan 4.420 nan 0.000 0.267 331 P C -1.948 175.166 177.300 -0.311 0.000 1.209 331 P CA -1.046 61.922 63.100 -0.219 0.000 0.763 331 P CB 1.220 32.904 31.700 -0.026 0.000 0.816 332 P HA -0.109 nan 4.420 nan 0.000 0.225 332 P C 0.769 177.926 177.300 -0.238 0.000 1.148 332 P CA 1.298 64.100 63.100 -0.498 0.000 0.779 332 P CB -0.246 30.889 31.700 -0.942 0.000 0.780 333 G N 0.151 108.844 108.800 -0.178 0.000 2.638 333 G HA2 -0.083 3.841 3.960 -0.060 0.000 0.269 333 G HA3 -0.083 3.841 3.960 -0.060 0.000 0.269 333 G C -0.158 174.717 174.900 -0.042 0.000 1.141 333 G CA -0.246 44.811 45.100 -0.073 0.000 1.081 333 G HN 0.361 nan 8.290 nan 0.000 0.527 334 S N -1.488 114.207 115.700 -0.008 0.000 3.396 334 S HA -0.124 4.310 4.470 -0.060 0.000 0.762 334 S C 0.948 175.563 174.600 0.025 0.000 0.923 334 S CA 1.718 59.938 58.200 0.033 0.000 1.297 334 S CB -1.238 61.981 63.200 0.030 0.000 1.259 334 S HN 2.586 nan 8.310 nan 0.000 0.527 335 N N 0.746 119.486 118.700 0.066 0.000 2.533 335 N HA 0.173 4.877 4.740 -0.060 0.000 0.301 335 N C 1.242 176.844 175.510 0.153 0.000 1.034 335 N CA 0.038 53.133 53.050 0.075 0.000 2.002 335 N CB -0.765 37.745 38.487 0.038 0.000 1.849 335 N HN 1.884 nan 8.380 nan 0.000 1.460 336 G N 0.776 109.686 108.800 0.183 0.000 2.267 336 G HA2 -0.254 3.670 3.960 -0.060 0.000 0.257 336 G HA3 -0.254 3.670 3.960 -0.060 0.000 0.257 336 G C -0.832 174.242 174.900 0.291 0.000 0.998 336 G CA 0.918 46.261 45.100 0.406 0.000 0.620 336 G HN 0.670 nan 8.290 nan 0.000 0.529 337 D N 0.605 121.109 120.400 0.174 0.000 2.302 337 D HA 0.457 5.061 4.640 -0.060 0.000 0.248 337 D C 1.492 177.858 176.300 0.110 0.000 1.094 337 D CA 1.405 55.477 54.000 0.120 0.000 0.897 337 D CB 0.795 41.639 40.800 0.074 0.000 1.200 337 D HN 0.915 nan 8.370 nan 0.000 0.429 338 T N -1.431 113.166 114.554 0.071 0.000 7.879 338 T HA -0.381 3.933 4.350 -0.060 0.000 0.329 338 T C 0.900 175.647 174.700 0.079 0.000 1.790 338 T CA 1.248 63.360 62.100 0.019 0.000 2.688 338 T CB -2.070 66.781 68.868 -0.030 0.000 2.624 338 T HN 0.374 nan 8.240 nan 0.000 1.233 339 F N 1.464 121.401 119.950 -0.022 0.000 2.473 339 F HA 0.537 5.029 4.527 -0.059 0.000 0.294 339 F C 0.731 176.531 175.800 -0.001 0.000 1.103 339 F CA -0.309 57.655 58.000 -0.059 0.000 1.442 339 F CB 0.346 39.185 39.000 -0.267 0.000 1.097 339 F HN 0.378 nan 8.300 nan 0.000 0.547 340 L N 2.168 123.377 121.223 -0.022 0.000 2.325 340 L HA 0.409 4.713 4.340 -0.060 0.000 0.281 340 L C -0.693 176.165 176.870 -0.019 0.000 1.004 340 L CA -0.588 54.210 54.840 -0.069 0.000 0.823 340 L CB 1.786 43.889 42.059 0.073 0.000 1.236 340 L HN -0.163 nan 8.230 nan 0.000 0.415 341 K N 1.512 121.891 120.400 -0.036 0.000 2.350 341 K HA 0.850 5.134 4.320 -0.060 0.000 0.241 341 K C 0.239 176.828 176.600 -0.019 0.000 0.994 341 K CA -0.349 55.924 56.287 -0.023 0.000 0.839 341 K CB 2.353 34.835 32.500 -0.030 0.000 1.244 341 K HN 0.682 nan 8.250 nan 0.000 0.443 342 G N 0.648 109.437 108.800 -0.018 0.000 2.498 342 G HA2 -0.246 3.678 3.960 -0.060 0.000 0.245 342 G HA3 -0.246 3.678 3.960 -0.060 0.000 0.245 342 G C -0.878 174.006 174.900 -0.027 0.000 1.204 342 G CA -0.730 44.356 45.100 -0.022 0.000 0.933 342 G HN 0.350 nan 8.290 nan 0.000 0.574 343 L N 2.111 123.311 121.223 -0.039 0.000 2.573 343 L HA 0.159 4.463 4.340 -0.060 0.000 0.290 343 L C 1.542 178.400 176.870 -0.020 0.000 1.247 343 L CA 0.434 55.249 54.840 -0.040 0.000 0.876 343 L CB 0.222 42.250 42.059 -0.051 0.000 1.123 343 L HN 0.787 nan 8.230 nan 0.000 0.505 344 Q N 3.568 123.360 119.800 -0.014 0.000 2.286 344 Q HA 0.243 4.547 4.340 -0.060 0.000 0.267 344 Q C -0.516 175.492 176.000 0.013 0.000 1.028 344 Q CA -0.218 55.587 55.803 0.004 0.000 0.901 344 Q CB 1.011 29.750 28.738 0.003 0.000 1.183 344 Q HN 0.376 nan 8.270 nan 0.000 0.392 345 V N 4.556 124.490 119.914 0.033 0.000 2.487 345 V HA 0.453 4.537 4.120 -0.060 0.000 0.298 345 V C -0.419 175.709 176.094 0.057 0.000 1.028 345 V CA -0.988 61.339 62.300 0.045 0.000 0.860 345 V CB 1.401 33.259 31.823 0.058 0.000 0.991 345 V HN 0.917 nan 8.190 nan 0.000 0.427 346 R N 7.384 127.909 120.500 0.042 0.000 2.298 346 R HA 0.505 4.809 4.340 -0.060 0.000 0.310 346 R C -2.461 173.858 176.300 0.030 0.000 1.068 346 R CA -1.478 54.641 56.100 0.032 0.000 0.957 346 R CB 0.301 30.614 30.300 0.021 0.000 1.003 346 R HN 0.560 nan 8.270 nan 0.000 0.454 347 P HA -0.001 nan 4.420 nan 0.000 0.263 347 P C -0.918 176.358 177.300 -0.040 0.000 1.195 347 P CA 0.059 63.134 63.100 -0.041 0.000 0.762 347 P CB 1.062 32.686 31.700 -0.127 0.000 0.799 348 A N 5.965 128.772 122.820 -0.021 0.000 2.340 348 A HA 0.760 5.044 4.320 -0.060 0.000 0.331 348 A C -2.193 175.374 177.584 -0.028 0.000 1.140 348 A CA -1.566 50.470 52.037 -0.002 0.000 0.801 348 A CB 0.513 19.543 19.000 0.050 0.000 1.234 348 A HN 0.446 nan 8.150 nan 0.000 0.469 349 P HA 0.428 nan 4.420 nan 0.000 0.279 349 P C -1.076 176.215 177.300 -0.015 0.000 1.252 349 P CA -0.336 62.740 63.100 -0.039 0.000 0.811 349 P CB 0.975 32.654 31.700 -0.035 0.000 1.035 350 L N 1.193 122.393 121.223 -0.038 0.000 2.282 350 L HA 0.217 4.521 4.340 -0.060 0.000 0.288 350 L C 1.113 177.946 176.870 -0.062 0.000 1.033 350 L CA -0.620 54.194 54.840 -0.043 0.000 0.807 350 L CB 1.498 43.501 42.059 -0.093 0.000 1.209 350 L HN 0.504 nan 8.230 nan 0.000 0.423 351 S N 2.221 117.889 115.700 -0.053 0.000 2.563 351 S HA 0.112 4.546 4.470 -0.060 0.000 0.284 351 S C 1.198 175.745 174.600 -0.089 0.000 1.331 351 S CA 0.252 58.417 58.200 -0.057 0.000 1.047 351 S CB 1.335 64.504 63.200 -0.051 0.000 0.859 351 S HN 0.725 nan 8.310 nan 0.000 0.514 352 A N 3.456 126.239 122.820 -0.062 0.000 1.930 352 A HA -0.025 4.259 4.320 -0.060 0.000 0.217 352 A C 2.062 179.609 177.584 -0.062 0.000 1.175 352 A CA 1.514 53.513 52.037 -0.063 0.000 0.627 352 A CB -0.714 18.264 19.000 -0.037 0.000 0.815 352 A HN 0.981 nan 8.150 nan 0.000 0.443 353 E N -0.436 119.741 120.200 -0.038 0.000 2.152 353 E HA -0.109 4.205 4.350 -0.060 0.000 0.192 353 E C 1.888 178.434 176.600 -0.091 0.000 0.983 353 E CA 0.699 57.096 56.400 -0.004 0.000 0.818 353 E CB -0.097 29.648 29.700 0.074 0.000 0.758 353 E HN 0.489 nan 8.360 nan 0.000 0.467 354 L N 1.162 122.217 121.223 -0.281 0.000 2.072 354 L HA -0.157 4.147 4.340 -0.060 0.000 0.205 354 L C 2.317 179.017 176.870 -0.282 0.000 1.079 354 L CA 1.766 56.216 54.840 -0.651 0.000 0.752 354 L CB -0.779 40.890 42.059 -0.650 0.000 0.906 354 L HN 0.279 nan 8.230 nan 0.000 0.436 355 Q N -0.407 119.265 119.800 -0.212 0.000 2.124 355 Q HA -0.186 4.118 4.340 -0.060 0.000 0.202 355 Q C 2.141 178.071 176.000 -0.117 0.000 0.977 355 Q CA 2.047 57.707 55.803 -0.238 0.000 0.850 355 Q CB 0.021 28.580 28.738 -0.298 0.000 0.901 355 Q HN 0.640 nan 8.270 nan 0.000 0.429 356 A N 0.330 123.106 122.820 -0.073 0.000 1.929 356 A HA -0.033 4.251 4.320 -0.060 0.000 0.216 356 A C 2.223 179.820 177.584 0.021 0.000 1.176 356 A CA 1.360 53.390 52.037 -0.012 0.000 0.628 356 A CB -0.804 18.194 19.000 -0.003 0.000 0.816 356 A HN 0.509 nan 8.150 nan 0.000 0.444 357 A N -0.082 122.747 122.820 0.014 0.000 1.972 357 A HA -0.035 4.249 4.320 -0.060 0.000 0.219 357 A C 2.092 179.738 177.584 0.104 0.000 1.169 357 A CA 1.391 53.471 52.037 0.071 0.000 0.635 357 A CB -0.583 18.476 19.000 0.098 0.000 0.810 357 A HN 0.481 nan 8.150 nan 0.000 0.446 358 L N -1.258 120.022 121.223 0.094 0.000 2.131 358 L HA -0.063 4.241 4.340 -0.060 0.000 0.210 358 L C 1.682 178.640 176.870 0.145 0.000 1.092 358 L CA 0.498 55.437 54.840 0.164 0.000 0.759 358 L CB -0.909 41.263 42.059 0.190 0.000 0.903 358 L HN 0.536 nan 8.230 nan 0.000 0.435 359 A N 1.489 124.374 122.820 0.108 0.000 2.154 359 A HA -0.207 4.077 4.320 -0.060 0.000 0.274 359 A C 0.325 177.955 177.584 0.077 0.000 1.373 359 A CA 1.487 53.575 52.037 0.084 0.000 0.751 359 A CB -1.659 17.381 19.000 0.066 0.000 1.149 359 A HN 0.604 nan 8.150 nan 0.000 0.337 360 M N -0.275 119.374 119.600 0.082 0.000 2.274 360 M HA 0.571 5.015 4.480 -0.060 0.000 0.272 360 M C -0.413 175.860 176.300 -0.046 0.000 1.053 360 M CA -0.453 54.860 55.300 0.021 0.000 0.978 360 M CB 1.425 34.036 32.600 0.020 0.000 1.836 360 M HN 0.615 nan 8.290 nan 0.000 0.484 361 E N 3.927 124.090 120.200 -0.062 0.000 2.384 361 E HA 0.424 4.739 4.350 -0.060 0.000 0.266 361 E C -2.359 174.118 176.600 -0.205 0.000 1.012 361 E CA -1.416 54.925 56.400 -0.099 0.000 0.901 361 E CB 0.152 29.817 29.700 -0.059 0.000 0.967 361 E HN 0.491 nan 8.360 nan 0.000 0.435 362 P HA -0.010 nan 4.420 nan 0.000 0.270 362 P C -0.644 176.508 177.300 -0.246 0.000 1.223 362 P CA -0.269 62.613 63.100 -0.363 0.000 0.785 362 P CB 0.609 32.115 31.700 -0.323 0.000 0.923 363 T N 2.319 116.709 114.554 -0.274 0.000 3.150 363 T HA 0.335 4.649 4.350 -0.060 0.000 0.383 363 T C -2.542 172.162 174.700 0.006 0.000 1.313 363 T CA -1.335 60.721 62.100 -0.072 0.000 1.235 363 T CB 0.442 69.349 68.868 0.064 0.000 1.088 363 T HN 0.269 nan 8.240 nan 0.000 0.556 364 P HA 0.222 nan 4.420 nan 0.000 0.264 364 P C 1.185 178.497 177.300 0.020 0.000 1.193 364 P CA 1.026 64.116 63.100 -0.016 0.000 0.763 364 P CB 0.382 32.065 31.700 -0.028 0.000 0.810 365 G N 2.856 111.662 108.800 0.010 0.000 2.212 365 G HA2 -0.312 3.613 3.960 -0.060 0.000 0.266 365 G HA3 -0.312 3.613 3.960 -0.060 0.000 0.266 365 G C 1.358 176.297 174.900 0.064 0.000 0.978 365 G CA 0.402 45.515 45.100 0.022 0.000 0.632 365 G HN 0.732 nan 8.290 nan 0.000 0.537 366 G N -0.648 108.242 108.800 0.151 0.000 2.475 366 G HA2 0.166 4.090 3.960 -0.060 0.000 0.220 366 G HA3 0.166 4.090 3.960 -0.060 0.000 0.220 366 G C 0.700 175.578 174.900 -0.036 0.000 1.125 366 G CA 1.504 46.708 45.100 0.174 0.000 0.755 366 G HN 1.213 nan 8.290 nan 0.000 0.565 367 V N 0.470 120.376 119.914 -0.013 0.000 2.409 367 V HA 0.251 4.335 4.120 -0.060 0.000 0.291 367 V C 0.784 176.905 176.094 0.046 0.000 1.020 367 V CA -0.759 61.489 62.300 -0.086 0.000 0.848 367 V CB 1.726 33.497 31.823 -0.088 0.000 0.990 367 V HN 0.235 nan 8.190 nan 0.000 0.430 368 K N 3.857 124.225 120.400 -0.053 0.000 2.001 368 K HA 0.015 4.299 4.320 -0.060 0.000 0.208 368 K C 0.024 176.753 176.600 0.215 0.000 1.048 368 K CA 1.725 58.047 56.287 0.058 0.000 0.932 368 K CB 0.085 32.584 32.500 -0.002 0.000 0.715 368 K HN 0.778 nan 8.250 nan 0.000 0.437 369 Y N -2.706 117.543 120.300 -0.084 0.000 2.741 369 Y HA 0.491 5.005 4.550 -0.060 0.000 0.339 369 Y C -1.432 174.207 175.900 -0.435 0.000 1.226 369 Y CA -1.515 56.413 58.100 -0.288 0.000 1.072 369 Y CB 0.884 39.255 38.460 -0.148 0.000 1.331 369 Y HN -0.242 nan 8.280 nan 0.000 0.453 370 I N 2.994 123.310 120.570 -0.424 0.000 2.418 370 I HA 0.431 4.565 4.170 -0.060 0.000 0.287 370 I C -0.893 175.144 176.117 -0.135 0.000 1.008 370 I CA -0.741 60.342 61.300 -0.362 0.000 1.104 370 I CB 1.794 39.499 38.000 -0.492 0.000 1.264 370 I HN 0.498 nan 8.210 nan 0.000 0.438 371 I N 6.804 127.322 120.570 -0.086 0.000 2.315 371 I HA 0.288 4.422 4.170 -0.060 0.000 0.291 371 I C -0.405 175.663 176.117 -0.081 0.000 1.006 371 I CA -0.660 60.621 61.300 -0.031 0.000 1.265 371 I CB 1.452 39.454 38.000 0.003 0.000 1.387 371 I HN 0.202 nan 8.210 nan 0.000 0.475 372 V N 5.726 125.601 119.914 -0.064 0.000 2.384 372 V HA 0.529 4.613 4.120 -0.060 0.000 0.287 372 V C 0.116 176.172 176.094 -0.063 0.000 1.020 372 V CA -0.212 62.046 62.300 -0.070 0.000 0.850 372 V CB 1.473 33.266 31.823 -0.051 0.000 0.987 372 V HN 0.869 nan 8.190 nan 0.000 0.436 373 T N 3.631 118.137 114.554 -0.079 0.000 2.590 373 T HA 0.706 5.020 4.350 -0.060 0.000 0.282 373 T C -1.319 173.342 174.700 -0.065 0.000 0.989 373 T CA -0.229 61.834 62.100 -0.061 0.000 1.091 373 T CB 2.152 70.997 68.868 -0.038 0.000 1.460 373 T HN 0.849 nan 8.240 nan 0.000 0.499 374 Q N -0.384 119.399 119.800 -0.028 0.000 2.814 374 Q HA 0.689 4.993 4.340 -0.060 0.000 0.322 374 Q C -1.422 174.595 176.000 0.028 0.000 0.888 374 Q CA -1.098 54.696 55.803 -0.015 0.000 0.768 374 Q CB 1.121 29.850 28.738 -0.015 0.000 1.443 374 Q HN 0.424 nan 8.270 nan 0.000 0.497 375 V N 1.107 121.034 119.914 0.021 0.000 2.585 375 V HA 0.486 4.570 4.120 -0.060 0.000 0.296 375 V C 0.554 176.677 176.094 0.049 0.000 1.035 375 V CA 0.951 63.236 62.300 -0.025 0.000 1.084 375 V CB 0.289 32.072 31.823 -0.065 0.000 0.953 375 V HN 0.767 nan 8.190 nan 0.000 0.483 376 G N 5.877 114.645 108.800 -0.054 0.000 3.013 376 G HA2 0.775 4.699 3.960 -0.060 0.000 0.278 376 G HA3 0.775 4.699 3.960 -0.060 0.000 0.278 376 G C -2.941 171.819 174.900 -0.234 0.000 1.353 376 G CA -1.374 43.592 45.100 -0.224 0.000 1.043 376 G HN 0.555 nan 8.290 nan 0.000 0.523 377 P HA 0.314 nan 4.420 nan 0.000 0.282 377 P C 0.465 177.656 177.300 -0.181 0.000 1.287 377 P CA -0.050 62.938 63.100 -0.186 0.000 0.792 377 P CB 1.230 32.825 31.700 -0.174 0.000 1.163 378 G N -0.070 108.645 108.800 -0.142 0.000 2.553 378 G HA2 0.337 4.261 3.960 -0.060 0.000 0.278 378 G HA3 0.337 4.261 3.960 -0.060 0.000 0.278 378 G C -2.272 172.455 174.900 -0.290 0.000 1.349 378 G CA -1.312 43.670 45.100 -0.196 0.000 1.037 378 G HN 0.418 nan 8.290 nan 0.000 0.508 379 P HA 0.051 nan 4.420 nan 0.000 0.266 379 P C -0.812 176.176 177.300 -0.521 0.000 1.193 379 P CA 0.345 63.099 63.100 -0.578 0.000 0.770 379 P CB 0.727 31.843 31.700 -0.973 0.000 0.836 380 Q N 1.476 121.095 119.800 -0.302 0.000 2.348 380 Q HA 0.555 4.859 4.340 -0.060 0.000 0.271 380 Q C -0.035 175.961 176.000 -0.007 0.000 1.067 380 Q CA -0.904 54.824 55.803 -0.126 0.000 0.839 380 Q CB 2.001 30.691 28.738 -0.080 0.000 1.354 380 Q HN 0.455 nan 8.270 nan 0.000 0.447 381 I N 1.892 122.503 120.570 0.068 0.000 2.377 381 I HA 0.311 4.446 4.170 -0.060 0.000 0.293 381 I C -0.058 176.083 176.117 0.040 0.000 0.987 381 I CA -0.565 60.798 61.300 0.104 0.000 1.185 381 I CB 1.115 39.194 38.000 0.131 0.000 1.341 381 I HN 0.243 nan 8.210 nan 0.000 0.455 382 L N 5.123 126.358 121.223 0.020 0.000 2.421 382 L HA 0.302 4.606 4.340 -0.060 0.000 0.263 382 L C -0.078 176.770 176.870 -0.036 0.000 1.122 382 L CA -0.232 54.592 54.840 -0.026 0.000 0.804 382 L CB 0.948 42.965 42.059 -0.070 0.000 1.150 382 L HN 0.698 nan 8.230 nan 0.000 0.457 383 D N -2.116 118.252 120.400 -0.053 0.000 2.673 383 D HA 0.123 4.727 4.640 -0.060 0.000 0.278 383 D C -0.623 175.636 176.300 -0.068 0.000 1.393 383 D CA -0.367 53.607 54.000 -0.044 0.000 0.805 383 D CB 0.259 41.051 40.800 -0.014 0.000 1.110 383 D HN 0.222 nan 8.370 nan 0.000 0.476 384 D N 0.371 120.693 120.400 -0.129 0.000 2.492 384 D HA 0.319 4.923 4.640 -0.060 0.000 0.248 384 D C -1.859 174.304 176.300 -0.229 0.000 1.101 384 D CA -2.287 51.637 54.000 -0.126 0.000 0.840 384 D CB 2.653 43.395 40.800 -0.097 0.000 1.209 384 D HN -0.243 nan 8.370 nan 0.000 0.524 385 P HA -0.034 nan 4.420 nan 0.000 0.217 385 P C 1.217 178.489 177.300 -0.046 0.000 1.150 385 P CA 0.644 63.716 63.100 -0.047 0.000 0.832 385 P CB 0.248 31.996 31.700 0.081 0.000 0.787 386 C N -1.016 118.252 119.300 -0.052 0.000 2.430 386 C HA 0.055 4.479 4.460 -0.060 0.000 0.288 386 C C 2.612 177.567 174.990 -0.059 0.000 1.448 386 C CA 1.060 60.057 59.018 -0.035 0.000 1.784 386 C CB -1.962 25.759 27.740 -0.033 0.000 1.776 386 C HN 0.242 nan 8.230 nan 0.000 0.547 387 A N -1.132 121.611 122.820 -0.130 0.000 2.095 387 A HA 0.076 4.360 4.320 -0.060 0.000 0.212 387 A C 0.684 178.209 177.584 -0.098 0.000 1.162 387 A CA 0.181 52.143 52.037 -0.125 0.000 0.753 387 A CB -0.518 18.391 19.000 -0.152 0.000 0.840 387 A HN 0.672 nan 8.150 nan 0.000 0.468 388 H N -0.215 118.842 119.070 -0.022 0.000 3.115 388 H HA -0.000 4.520 4.556 -0.060 0.000 0.324 388 H C 0.864 176.166 175.328 -0.043 0.000 1.007 388 H CA 0.305 56.337 56.048 -0.026 0.000 1.385 388 H CB 0.765 30.514 29.762 -0.021 0.000 1.351 388 H HN 0.141 nan 8.280 nan 0.000 0.592 389 L N 3.466 124.743 121.223 0.090 0.000 2.209 389 L HA 0.066 4.370 4.340 -0.060 0.000 0.207 389 L C 1.019 177.854 176.870 -0.058 0.000 1.094 389 L CA 0.962 55.800 54.840 -0.003 0.000 0.790 389 L CB -0.024 42.027 42.059 -0.014 0.000 0.932 389 L HN 0.410 nan 8.230 nan 0.000 0.447 390 L N -0.565 120.626 121.223 -0.054 0.000 2.276 390 L HA 0.395 4.699 4.340 -0.060 0.000 0.286 390 L C 1.021 177.833 176.870 -0.096 0.000 1.061 390 L CA -0.521 54.238 54.840 -0.135 0.000 0.807 390 L CB 0.966 42.943 42.059 -0.136 0.000 1.177 390 L HN 0.131 nan 8.230 nan 0.000 0.429 391 G N 3.016 111.745 108.800 -0.117 0.000 2.468 391 G HA2 0.144 4.068 3.960 -0.060 0.000 0.264 391 G HA3 0.144 4.068 3.960 -0.060 0.000 0.264 391 G C -1.951 172.914 174.900 -0.059 0.000 1.460 391 G CA -0.693 44.363 45.100 -0.073 0.000 1.060 391 G HN 0.519 nan 8.290 nan 0.000 0.543 392 P HA 0.136 nan 4.420 nan 0.000 0.269 392 P C -0.579 176.729 177.300 0.013 0.000 1.376 392 P CA 1.309 64.401 63.100 -0.013 0.000 0.775 392 P CB 0.032 31.727 31.700 -0.009 0.000 1.345 393 D N -5.288 115.109 120.400 -0.005 0.000 1.974 393 D HA 0.000 4.604 4.640 -0.060 0.000 0.164 393 D C 1.175 177.429 176.300 -0.077 0.000 1.481 393 D CA 0.220 54.240 54.000 0.033 0.000 0.943 393 D CB -0.682 40.140 40.800 0.036 0.000 2.977 393 D HN 0.008 nan 8.370 nan 0.000 0.214 394 G N -0.279 108.413 108.800 -0.180 0.000 3.069 394 G HA2 0.635 4.559 3.960 -0.060 0.000 0.205 394 G HA3 0.635 4.559 3.960 -0.060 0.000 0.205 394 G C -1.177 173.448 174.900 -0.458 0.000 1.771 394 G CA -0.317 44.542 45.100 -0.402 0.000 0.739 394 G HN 0.176 nan 8.290 nan 0.000 0.784 395 L N 0.786 121.731 121.223 -0.463 0.000 2.376 395 L HA 0.614 4.918 4.340 -0.060 0.000 0.258 395 L C -2.271 174.457 176.870 -0.236 0.000 1.013 395 L CA -1.329 53.279 54.840 -0.388 0.000 0.822 395 L CB 0.886 42.609 42.059 -0.560 0.000 1.388 395 L HN 0.269 nan 8.230 nan 0.000 0.413 396 P HA 0.000 nan 4.420 nan 0.000 0.216 396 P CA 0.000 63.008 63.100 -0.154 0.000 0.800 396 P CB 0.000 31.640 31.700 -0.101 0.000 0.726