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 1oc4_1_B DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVMFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LKDADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KNNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIVGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE KITDQEXLDA IFDRTINTAL EIVNLHASPY VAPAAAIIEM AESYIRDLRK DATA SEQUENCE VLICSTLLEG QYGHKDXIFA GTPLVIGGNG VEXQVIELQL NADEKKKFDE DATA SEQUENCE AVAETSRMKA LI 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.584 177.584 -0.000 0.000 1.274 18 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 18 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 19 P HA 0.356 nan 4.420 nan 0.000 0.267 19 P C -0.571 176.734 177.300 0.008 0.000 1.201 19 P CA 0.115 63.219 63.100 0.007 0.000 0.775 19 P CB 0.291 31.997 31.700 0.010 0.000 0.854 20 K N 0.858 121.265 120.400 0.013 0.000 2.237 20 K HA 0.467 4.786 4.320 -0.001 0.000 0.270 20 K C 0.203 176.817 176.600 0.023 0.000 1.015 20 K CA -0.538 55.758 56.287 0.016 0.000 0.949 20 K CB 0.814 33.324 32.500 0.017 0.000 0.976 20 K HN 0.643 nan 8.250 nan 0.000 0.472 21 A N 2.723 125.560 122.820 0.028 0.000 2.520 21 A HA -0.009 4.310 4.320 -0.001 0.000 0.235 21 A C -0.028 177.585 177.584 0.048 0.000 1.065 21 A CA 0.221 52.287 52.037 0.048 0.000 0.764 21 A CB 0.103 19.141 19.000 0.063 0.000 1.002 21 A HN 0.729 nan 8.150 nan 0.000 0.502 22 K N 2.531 122.964 120.400 0.055 0.000 2.263 22 K HA 0.555 4.875 4.320 -0.001 0.000 0.272 22 K C -1.306 175.325 176.600 0.052 0.000 1.033 22 K CA -0.215 56.099 56.287 0.044 0.000 0.884 22 K CB 0.359 32.880 32.500 0.036 0.000 1.107 22 K HN 0.609 nan 8.250 nan 0.000 0.460 23 I N 4.820 125.416 120.570 0.044 0.000 2.362 23 I HA 0.239 4.408 4.170 -0.001 0.000 0.289 23 I C -0.733 175.401 176.117 0.028 0.000 0.994 23 I CA -1.244 60.084 61.300 0.046 0.000 1.158 23 I CB 1.910 39.941 38.000 0.051 0.000 1.315 23 I HN 0.255 nan 8.210 nan 0.000 0.451 24 V N 7.417 127.345 119.914 0.023 0.000 2.357 24 V HA 0.338 4.457 4.120 -0.001 0.000 0.284 24 V C 0.130 176.238 176.094 0.024 0.000 1.018 24 V CA -0.565 61.743 62.300 0.013 0.000 0.841 24 V CB 1.538 33.354 31.823 -0.011 0.000 0.991 24 V HN 0.490 nan 8.190 nan 0.000 0.437 25 L N 5.651 126.894 121.223 0.034 0.000 2.312 25 L HA 0.370 4.709 4.340 -0.001 0.000 0.287 25 L C -0.108 176.817 176.870 0.093 0.000 1.091 25 L CA -0.423 54.441 54.840 0.041 0.000 0.846 25 L CB 1.058 43.127 42.059 0.018 0.000 1.219 25 L HN 0.371 nan 8.230 nan 0.000 0.439 26 V N 3.659 123.636 119.914 0.106 0.000 2.313 26 V HA 0.563 4.682 4.120 -0.001 0.000 0.252 26 V C 0.747 176.935 176.094 0.156 0.000 1.112 26 V CA -0.074 62.359 62.300 0.221 0.000 0.984 26 V CB 0.068 31.986 31.823 0.158 0.000 1.157 26 V HN 1.005 nan 8.190 nan 0.000 0.493 27 G N 3.485 112.347 108.800 0.105 0.000 3.326 27 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.681 27 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.681 27 G C -0.299 174.565 174.900 -0.061 0.000 1.255 27 G CA -0.428 44.656 45.100 -0.027 0.000 0.976 27 G HN 0.516 nan 8.290 nan 0.000 0.563 28 S N 1.331 116.958 115.700 -0.123 0.000 2.558 28 S HA 0.579 5.048 4.470 -0.001 0.000 0.238 28 S C 1.238 175.758 174.600 -0.133 0.000 1.183 28 S CA 0.236 58.365 58.200 -0.119 0.000 1.185 28 S CB 0.736 63.850 63.200 -0.142 0.000 1.003 28 S HN 1.339 nan 8.310 nan 0.000 0.478 29 G N 1.606 110.326 108.800 -0.133 0.000 2.928 29 G HA2 0.270 4.229 3.960 -0.001 0.000 0.163 29 G HA3 0.270 4.229 3.960 -0.001 0.000 0.163 29 G C 1.126 175.918 174.900 -0.181 0.000 1.573 29 G CA -0.217 44.790 45.100 -0.155 0.000 1.084 29 G HN 0.234 nan 8.290 nan 0.000 0.569 30 M N -0.277 119.171 119.600 -0.252 0.000 2.086 30 M HA 0.057 4.536 4.480 -0.001 0.000 0.261 30 M C 2.605 178.761 176.300 -0.240 0.000 1.067 30 M CA 1.197 56.222 55.300 -0.458 0.000 1.116 30 M CB -1.239 30.857 32.600 -0.840 0.000 1.348 30 M HN 0.352 nan 8.290 nan 0.000 0.407 31 I N -0.408 120.121 120.570 -0.068 0.000 2.233 31 I HA -0.138 4.031 4.170 -0.001 0.000 0.243 31 I C 2.607 178.729 176.117 0.009 0.000 1.093 31 I CA 1.210 62.537 61.300 0.046 0.000 1.380 31 I CB -1.031 37.005 38.000 0.060 0.000 1.067 31 I HN 0.319 nan 8.210 nan 0.000 0.413 32 G N 0.826 109.609 108.800 -0.027 0.000 2.469 32 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.220 32 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.220 32 G C 1.084 175.964 174.900 -0.033 0.000 1.136 32 G CA 0.789 45.871 45.100 -0.030 0.000 0.759 32 G HN 0.492 nan 8.290 nan 0.000 0.562 36 M N 0.989 120.605 119.600 0.027 0.000 2.080 36 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 36 M C 2.323 178.630 176.300 0.012 0.000 1.068 36 M CA 2.667 57.979 55.300 0.020 0.000 1.109 36 M CB -0.388 32.224 32.600 0.019 0.000 1.342 36 M HN 0.532 nan 8.290 nan 0.000 0.405 37 A N -0.211 122.610 122.820 0.001 0.000 1.902 37 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 37 A C 2.163 179.745 177.584 -0.003 0.000 1.181 37 A CA 2.232 54.266 52.037 -0.006 0.000 0.623 37 A CB -1.154 17.832 19.000 -0.023 0.000 0.818 37 A HN 0.473 nan 8.150 nan 0.000 0.443 38 T N 0.672 115.225 114.554 -0.001 0.000 2.684 38 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 38 T C 1.819 176.525 174.700 0.010 0.000 1.036 38 T CA 1.553 63.654 62.100 0.003 0.000 1.148 38 T CB -0.428 68.445 68.868 0.009 0.000 0.863 38 T HN 0.370 nan 8.240 nan 0.000 0.436 39 L N 0.129 121.360 121.223 0.014 0.000 2.046 39 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 39 L C 2.495 179.376 176.870 0.019 0.000 1.077 39 L CA 1.233 56.083 54.840 0.017 0.000 0.747 39 L CB -0.636 41.433 42.059 0.017 0.000 0.896 39 L HN 0.277 nan 8.230 nan 0.000 0.432 40 I N -0.791 119.790 120.570 0.019 0.000 2.208 40 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 40 I C 2.443 178.572 176.117 0.020 0.000 1.097 40 I CA 1.144 62.457 61.300 0.021 0.000 1.363 40 I CB -0.288 37.725 38.000 0.021 0.000 1.051 40 I HN 0.013 nan 8.210 nan 0.000 0.413 41 V N 0.158 120.081 119.914 0.014 0.000 2.295 41 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 41 V C 2.509 178.618 176.094 0.026 0.000 1.049 41 V CA 1.569 63.878 62.300 0.015 0.000 1.024 41 V CB -0.740 31.086 31.823 0.005 0.000 0.648 41 V HN 0.435 nan 8.190 nan 0.000 0.447 42 Q N 0.537 120.353 119.800 0.026 0.000 2.112 42 Q HA -0.241 4.099 4.340 -0.001 0.000 0.206 42 Q C 2.037 178.061 176.000 0.040 0.000 0.987 42 Q CA 1.701 57.525 55.803 0.035 0.000 0.858 42 Q CB -0.363 28.392 28.738 0.029 0.000 0.905 42 Q HN 0.618 nan 8.270 nan 0.000 0.420 43 K N 0.511 120.930 120.400 0.031 0.000 2.417 43 K HA 0.084 4.403 4.320 -0.001 0.000 0.196 43 K C 0.109 176.726 176.600 0.029 0.000 1.023 43 K CA -0.181 56.123 56.287 0.029 0.000 1.122 43 K CB -0.004 32.510 32.500 0.023 0.000 0.850 43 K HN 0.252 nan 8.250 nan 0.000 0.521 44 N N 1.375 120.095 118.700 0.033 0.000 2.714 44 N HA -0.204 4.535 4.740 -0.001 0.000 0.252 44 N C 0.453 175.978 175.510 0.025 0.000 1.014 44 N CA -0.257 52.812 53.050 0.031 0.000 0.735 44 N CB -0.274 38.235 38.487 0.037 0.000 0.924 44 N HN 0.130 nan 8.380 nan 0.000 0.540 45 L N -0.113 121.125 121.223 0.025 0.000 2.270 45 L HA 0.331 4.670 4.340 -0.001 0.000 0.210 45 L C 1.180 178.068 176.870 0.029 0.000 1.104 45 L CA 2.191 57.047 54.840 0.026 0.000 0.804 45 L CB -0.054 42.024 42.059 0.032 0.000 0.937 45 L HN 0.459 nan 8.230 nan 0.000 0.450 46 G N -1.812 107.005 108.800 0.028 0.000 2.328 46 G HA2 0.135 4.094 3.960 -0.001 0.000 0.299 46 G HA3 0.135 4.094 3.960 -0.001 0.000 0.299 46 G C -1.555 173.359 174.900 0.024 0.000 1.435 46 G CA -0.693 44.424 45.100 0.029 0.000 0.865 46 G HN -0.092 nan 8.290 nan 0.000 0.601 50 V N 5.452 125.364 119.914 -0.003 0.000 2.370 50 V HA 0.502 4.621 4.120 -0.001 0.000 0.283 50 V C 0.100 176.190 176.094 -0.006 0.000 1.023 50 V CA -0.354 61.941 62.300 -0.009 0.000 0.857 50 V CB 1.736 33.559 31.823 -0.001 0.000 0.985 50 V HN 0.863 nan 8.190 nan 0.000 0.443 51 M N 6.327 125.901 119.600 -0.043 0.000 2.206 51 M HA 0.398 4.877 4.480 -0.001 0.000 0.353 51 M C -0.763 175.499 176.300 -0.063 0.000 1.242 51 M CA -0.127 55.139 55.300 -0.058 0.000 1.179 51 M CB 0.539 33.077 32.600 -0.103 0.000 1.374 51 M HN 0.618 nan 8.290 nan 0.000 0.427 52 F N 3.310 123.165 119.950 -0.158 0.000 2.379 52 F HA 0.583 5.109 4.527 -0.002 0.000 0.332 52 F C -0.262 175.429 175.800 -0.182 0.000 1.096 52 F CA 0.090 57.976 58.000 -0.190 0.000 1.105 52 F CB 0.753 39.642 39.000 -0.184 0.000 1.189 52 F HN 0.496 nan 8.300 nan 0.000 0.515 53 D N 4.038 123.674 120.400 -1.273 0.000 2.653 53 D HA 0.163 4.802 4.640 -0.001 0.000 0.258 53 D C 0.395 176.052 176.300 -1.072 0.000 1.252 53 D CA -0.296 53.104 54.000 -1.000 0.000 0.777 53 D CB 1.691 42.204 40.800 -0.478 0.000 1.339 53 D HN 0.636 nan 8.370 nan 0.000 0.422 54 I N -1.074 119.110 120.570 -0.643 0.000 3.226 54 I HA 0.187 4.356 4.170 -0.001 0.000 0.277 54 I C 0.388 176.351 176.117 -0.257 0.000 1.243 54 I CA 0.075 61.134 61.300 -0.403 0.000 1.459 54 I CB 0.226 38.099 38.000 -0.211 0.000 1.093 54 I HN -0.070 nan 8.210 nan 0.000 0.453 55 V N 3.541 123.308 119.914 -0.246 0.000 2.479 55 V HA 0.045 4.164 4.120 -0.001 0.000 0.281 55 V C 0.664 176.678 176.094 -0.133 0.000 1.031 55 V CA -0.214 61.991 62.300 -0.159 0.000 1.038 55 V CB 0.609 32.346 31.823 -0.143 0.000 0.981 55 V HN 0.303 nan 8.190 nan 0.000 0.478 56 K N 5.177 125.527 120.400 -0.083 0.000 2.401 56 K HA 0.047 4.366 4.320 -0.001 0.000 0.278 56 K C 1.029 177.622 176.600 -0.012 0.000 1.018 56 K CA 0.177 56.438 56.287 -0.043 0.000 0.981 56 K CB 0.138 32.615 32.500 -0.037 0.000 0.933 56 K HN 0.832 nan 8.250 nan 0.000 0.477 57 N N 1.459 120.197 118.700 0.064 0.000 2.292 57 N HA -0.336 4.403 4.740 -0.001 0.000 0.219 57 N C 1.103 176.666 175.510 0.088 0.000 1.011 57 N CA 1.989 55.099 53.050 0.101 0.000 2.776 57 N CB -1.134 37.357 38.487 0.007 0.000 0.819 57 N HN 0.699 nan 8.380 nan 0.000 0.457 58 M N 1.619 121.218 119.600 -0.002 0.000 2.113 58 M HA -0.127 4.353 4.480 -0.001 0.000 0.255 58 M C -1.058 175.202 176.300 -0.068 0.000 1.073 58 M CA 2.827 58.101 55.300 -0.044 0.000 1.091 58 M CB -1.769 30.784 32.600 -0.079 0.000 1.309 58 M HN 0.162 nan 8.290 nan 0.000 0.407 59 P HA -0.143 nan 4.420 nan 0.000 0.218 59 P C 1.298 178.463 177.300 -0.224 0.000 1.149 59 P CA 1.567 64.540 63.100 -0.212 0.000 0.817 59 P CB -0.709 30.796 31.700 -0.324 0.000 0.785 60 H N -0.512 118.514 119.070 -0.073 0.000 2.387 60 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 60 H C 2.266 177.560 175.328 -0.057 0.000 1.090 60 H CA 1.712 57.725 56.048 -0.057 0.000 1.332 60 H CB -0.913 28.820 29.762 -0.048 0.000 1.386 60 H HN 0.210 nan 8.280 nan 0.000 0.516 61 G N 1.353 110.183 108.800 0.049 0.000 2.404 61 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.215 61 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.215 61 G C 1.757 176.637 174.900 -0.033 0.000 1.174 61 G CA 0.316 45.420 45.100 0.007 0.000 0.780 61 G HN 0.300 nan 8.290 nan 0.000 0.537 62 K N 0.676 121.043 120.400 -0.054 0.000 2.063 62 K HA -0.043 4.277 4.320 -0.001 0.000 0.208 62 K C 2.934 179.484 176.600 -0.083 0.000 1.048 62 K CA 1.114 57.361 56.287 -0.068 0.000 0.928 62 K CB -0.266 32.186 32.500 -0.081 0.000 0.713 62 K HN 0.272 nan 8.250 nan 0.000 0.442 63 A N 1.582 124.347 122.820 -0.093 0.000 1.902 63 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 63 A C 2.115 179.619 177.584 -0.134 0.000 1.181 63 A CA 1.116 53.092 52.037 -0.101 0.000 0.623 63 A CB -0.544 18.396 19.000 -0.100 0.000 0.818 63 A HN 0.204 nan 8.150 nan 0.000 0.443 64 L N 0.480 121.630 121.223 -0.122 0.000 1.989 64 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 64 L C 2.044 178.649 176.870 -0.442 0.000 1.071 64 L CA 2.806 57.522 54.840 -0.207 0.000 0.749 64 L CB -0.930 41.087 42.059 -0.071 0.000 0.890 64 L HN 0.494 nan 8.230 nan 0.000 0.431 65 D N -1.277 118.988 120.400 -0.225 0.000 2.127 65 D HA -0.226 4.413 4.640 -0.001 0.000 0.190 65 D C 1.947 178.127 176.300 -0.200 0.000 1.000 65 D CA 2.177 56.089 54.000 -0.148 0.000 0.839 65 D CB -0.252 40.521 40.800 -0.045 0.000 0.955 65 D HN 0.418 nan 8.370 nan 0.000 0.446 66 T N -0.597 113.864 114.554 -0.154 0.000 2.759 66 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 66 T C 2.037 176.656 174.700 -0.135 0.000 1.042 66 T CA 2.031 64.065 62.100 -0.110 0.000 1.140 66 T CB -0.580 68.242 68.868 -0.077 0.000 0.864 66 T HN 0.346 nan 8.240 nan 0.000 0.455 67 S N 1.638 117.204 115.700 -0.223 0.000 2.383 67 S HA -0.254 4.215 4.470 -0.001 0.000 0.229 67 S C 1.693 176.234 174.600 -0.098 0.000 1.030 67 S CA 1.595 59.692 58.200 -0.171 0.000 1.002 67 S CB -0.879 62.211 63.200 -0.183 0.000 0.829 67 S HN 0.761 nan 8.310 nan 0.000 0.467 68 H N 1.582 120.643 119.070 -0.014 0.000 2.456 68 H HA -0.010 4.545 4.556 -0.002 0.000 0.296 68 H C 2.513 177.823 175.328 -0.031 0.000 1.079 68 H CA 1.318 57.353 56.048 -0.021 0.000 1.322 68 H CB -0.445 29.305 29.762 -0.020 0.000 1.388 68 H HN 0.741 nan 8.280 nan 0.000 0.538 69 T N -1.470 113.119 114.554 0.058 0.000 3.155 69 T HA -0.094 4.255 4.350 -0.001 0.000 0.264 69 T C 1.661 176.357 174.700 -0.006 0.000 1.160 69 T CA 0.545 62.656 62.100 0.018 0.000 1.075 69 T CB -0.132 68.740 68.868 0.006 0.000 0.921 69 T HN 0.372 nan 8.240 nan 0.000 0.533 70 N N 0.961 119.661 118.700 0.002 0.000 2.289 70 N HA -0.062 4.677 4.740 -0.001 0.000 0.184 70 N C 1.733 177.216 175.510 -0.044 0.000 1.016 70 N CA 1.041 54.087 53.050 -0.007 0.000 0.872 70 N CB -0.147 38.345 38.487 0.007 0.000 0.973 70 N HN 0.346 nan 8.380 nan 0.000 0.433 71 V N 1.387 121.268 119.914 -0.056 0.000 2.255 71 V HA -0.144 3.975 4.120 -0.001 0.000 0.243 71 V C 1.606 177.552 176.094 -0.246 0.000 1.038 71 V CA 1.174 63.405 62.300 -0.116 0.000 1.008 71 V CB -0.323 31.457 31.823 -0.072 0.000 0.645 71 V HN 0.188 nan 8.190 nan 0.000 0.449 72 M N 0.127 119.615 119.600 -0.186 0.000 2.858 72 M HA -0.038 4.441 4.480 -0.001 0.000 0.208 72 M C -0.307 175.813 176.300 -0.300 0.000 1.013 72 M CA 1.272 56.433 55.300 -0.232 0.000 1.074 72 M CB -0.969 31.571 32.600 -0.100 0.000 1.704 72 M HN 0.477 nan 8.290 nan 0.000 0.520 73 Y N -3.388 116.919 120.300 0.011 0.000 2.979 73 Y HA 0.344 4.894 4.550 0.001 0.000 0.251 73 Y C 0.465 176.370 175.900 0.009 0.000 1.092 73 Y CA -0.831 57.275 58.100 0.009 0.000 1.206 73 Y CB -0.322 38.142 38.460 0.007 0.000 1.254 73 Y HN -0.066 nan 8.280 nan 0.000 0.625 74 S N 0.675 116.433 115.700 0.097 0.000 2.758 74 S HA 0.406 4.876 4.470 -0.001 0.000 0.292 74 S C -0.050 174.578 174.600 0.046 0.000 1.131 74 S CA -0.672 57.570 58.200 0.069 0.000 0.997 74 S CB 1.123 64.353 63.200 0.050 0.000 1.111 74 S HN 0.337 nan 8.310 nan 0.000 0.552 75 N N 0.464 119.186 118.700 0.037 0.000 2.664 75 N HA 0.303 5.043 4.740 -0.001 0.000 0.287 75 N C -1.912 173.611 175.510 0.021 0.000 1.869 75 N CA -0.174 52.893 53.050 0.028 0.000 0.832 75 N CB 0.044 38.548 38.487 0.029 0.000 1.293 75 N HN 0.460 nan 8.380 nan 0.000 0.498 76 C N 1.162 120.472 119.300 0.017 0.000 2.345 76 C HA 0.468 4.928 4.460 -0.001 0.000 0.323 76 C C 0.462 175.455 174.990 0.005 0.000 1.276 76 C CA -1.093 57.933 59.018 0.013 0.000 1.543 76 C CB 0.651 28.399 27.740 0.013 0.000 2.211 76 C HN 0.327 nan 8.230 nan 0.000 0.493 77 K N 1.642 122.046 120.400 0.005 0.000 2.382 77 K HA 0.461 4.780 4.320 -0.001 0.000 0.275 77 K C -0.745 175.849 176.600 -0.010 0.000 1.009 77 K CA 0.068 56.355 56.287 -0.001 0.000 0.970 77 K CB 0.589 33.092 32.500 0.004 0.000 0.934 77 K HN 0.504 nan 8.250 nan 0.000 0.479 78 V N 2.275 122.175 119.914 -0.023 0.000 2.488 78 V HA 0.214 4.333 4.120 -0.001 0.000 0.293 78 V C -0.617 175.452 176.094 -0.042 0.000 1.027 78 V CA -0.845 61.433 62.300 -0.037 0.000 0.862 78 V CB 1.231 33.022 31.823 -0.053 0.000 1.008 78 V HN 0.903 nan 8.190 nan 0.000 0.428 79 S N 3.003 118.681 115.700 -0.036 0.000 2.568 79 S HA 0.916 5.385 4.470 -0.001 0.000 0.293 79 S C 0.065 174.610 174.600 -0.092 0.000 1.089 79 S CA -0.254 57.927 58.200 -0.033 0.000 0.945 79 S CB 2.105 65.308 63.200 0.003 0.000 1.077 79 S HN 1.046 nan 8.310 nan 0.000 0.485 80 G N 0.229 108.920 108.800 -0.181 0.000 2.528 80 G HA2 0.632 4.592 3.960 -0.001 0.000 0.289 80 G HA3 0.632 4.592 3.960 -0.001 0.000 0.289 80 G C -0.412 174.175 174.900 -0.521 0.000 1.192 80 G CA -0.387 44.411 45.100 -0.503 0.000 0.921 80 G HN 1.162 nan 8.290 nan 0.000 0.512 84 T N -0.023 114.674 114.554 0.239 0.000 2.824 84 T HA 0.353 4.702 4.350 -0.001 0.000 0.282 84 T C 0.872 175.438 174.700 -0.224 0.000 0.993 84 T CA -0.351 61.782 62.100 0.055 0.000 0.967 84 T CB 1.410 70.291 68.868 0.022 0.000 0.960 84 T HN -0.003 nan 8.240 nan 0.000 0.441 85 Y N 0.659 120.766 120.300 -0.320 0.000 2.574 85 Y HA -0.097 4.452 4.550 -0.002 0.000 0.294 85 Y C 1.962 177.638 175.900 -0.372 0.000 1.142 85 Y CA 0.364 58.081 58.100 -0.638 0.000 1.314 85 Y CB -0.217 37.647 38.460 -0.992 0.000 0.991 85 Y HN 0.593 nan 8.280 nan 0.000 0.555 86 D N 0.048 120.388 120.400 -0.101 0.000 2.221 86 D HA -0.171 4.468 4.640 -0.001 0.000 0.204 86 D C 1.355 177.621 176.300 -0.057 0.000 0.982 86 D CA 1.239 55.211 54.000 -0.046 0.000 0.857 86 D CB -0.249 40.542 40.800 -0.015 0.000 0.934 86 D HN 0.382 nan 8.370 nan 0.000 0.475 87 D N -0.131 120.213 120.400 -0.094 0.000 2.371 87 D HA -0.019 4.620 4.640 -0.001 0.000 0.221 87 D C 1.971 178.221 176.300 -0.084 0.000 0.986 87 D CA 0.043 54.000 54.000 -0.071 0.000 0.899 87 D CB 0.147 40.918 40.800 -0.049 0.000 0.902 87 D HN 0.290 nan 8.370 nan 0.000 0.530 88 L N 0.223 121.378 121.223 -0.113 0.000 2.362 88 L HA -0.084 4.255 4.340 -0.001 0.000 0.219 88 L C 1.074 177.927 176.870 -0.029 0.000 1.134 88 L CA 0.191 54.985 54.840 -0.076 0.000 0.807 88 L CB -0.185 41.830 42.059 -0.072 0.000 0.927 88 L HN -0.202 nan 8.230 nan 0.000 0.447 89 K N 1.389 121.777 120.400 -0.020 0.000 2.473 89 K HA -0.155 4.164 4.320 -0.001 0.000 0.277 89 K C 0.315 176.919 176.600 0.006 0.000 1.052 89 K CA 0.648 56.934 56.287 -0.002 0.000 1.114 89 K CB -0.299 32.202 32.500 0.001 0.000 0.869 89 K HN 0.132 nan 8.250 nan 0.000 0.481 90 D N 0.854 121.263 120.400 0.015 0.000 3.059 90 D HA -0.225 4.414 4.640 -0.001 0.000 0.220 90 D C -0.515 175.803 176.300 0.030 0.000 1.169 90 D CA 1.316 55.331 54.000 0.024 0.000 0.902 90 D CB -1.511 39.302 40.800 0.022 0.000 1.116 90 D HN 0.709 nan 8.370 nan 0.000 0.417 91 A N 0.409 123.244 122.820 0.025 0.000 2.531 91 A HA 0.111 4.430 4.320 -0.001 0.000 0.236 91 A C 1.247 178.867 177.584 0.060 0.000 1.062 91 A CA 0.565 52.622 52.037 0.034 0.000 0.760 91 A CB 0.473 19.484 19.000 0.017 0.000 0.995 91 A HN 0.060 nan 8.150 nan 0.000 0.501 92 D N 0.309 120.760 120.400 0.085 0.000 2.324 92 D HA 0.140 4.779 4.640 -0.001 0.000 0.212 92 D C -0.144 176.251 176.300 0.159 0.000 0.984 92 D CA 1.147 55.232 54.000 0.142 0.000 0.885 92 D CB 0.485 41.384 40.800 0.166 0.000 0.996 92 D HN 0.252 nan 8.370 nan 0.000 0.505 93 V N 1.515 121.501 119.914 0.119 0.000 2.638 93 V HA 0.330 4.449 4.120 -0.001 0.000 0.306 93 V C -0.400 175.722 176.094 0.045 0.000 1.052 93 V CA -0.760 61.599 62.300 0.098 0.000 0.885 93 V CB 2.862 34.776 31.823 0.151 0.000 0.999 93 V HN -0.247 nan 8.190 nan 0.000 0.424 94 V N 5.985 125.899 119.914 0.001 0.000 2.487 94 V HA 0.577 4.697 4.120 -0.001 0.000 0.298 94 V C -0.540 175.535 176.094 -0.032 0.000 1.028 94 V CA -0.416 61.876 62.300 -0.014 0.000 0.860 94 V CB 1.902 33.708 31.823 -0.029 0.000 0.991 94 V HN 0.718 nan 8.190 nan 0.000 0.427 95 I N 4.865 125.430 120.570 -0.008 0.000 2.410 95 I HA 0.435 4.604 4.170 -0.001 0.000 0.286 95 I C -0.539 175.577 176.117 -0.000 0.000 1.009 95 I CA -0.755 60.537 61.300 -0.013 0.000 1.111 95 I CB 2.040 40.044 38.000 0.006 0.000 1.262 95 I HN 0.276 nan 8.210 nan 0.000 0.443 96 V N 5.177 125.083 119.914 -0.013 0.000 2.318 96 V HA 0.209 4.328 4.120 -0.001 0.000 0.271 96 V C 0.960 177.055 176.094 0.003 0.000 1.030 96 V CA -0.185 62.119 62.300 0.006 0.000 0.844 96 V CB 0.891 32.713 31.823 -0.002 0.000 1.015 96 V HN 0.928 nan 8.190 nan 0.000 0.460 97 T N 0.905 115.465 114.554 0.011 0.000 3.040 97 T HA 0.345 4.694 4.350 -0.001 0.000 0.266 97 T C 0.808 175.501 174.700 -0.012 0.000 1.005 97 T CA 0.401 62.502 62.100 0.000 0.000 0.906 97 T CB 0.407 69.272 68.868 -0.005 0.000 1.082 97 T HN 0.720 nan 8.240 nan 0.000 0.531 98 A N 0.896 123.717 122.820 0.001 0.000 2.561 98 A HA 0.600 4.919 4.320 -0.001 0.000 0.251 98 A C 1.104 178.663 177.584 -0.042 0.000 1.062 98 A CA 0.597 52.622 52.037 -0.021 0.000 0.761 98 A CB -0.957 18.074 19.000 0.051 0.000 0.986 98 A HN 1.367 nan 8.150 nan 0.000 0.510 99 G N 1.140 109.851 108.800 -0.148 0.000 2.339 99 G HA2 0.390 4.350 3.960 -0.001 0.000 0.275 99 G HA3 0.390 4.350 3.960 -0.001 0.000 0.275 99 G C -0.976 173.720 174.900 -0.341 0.000 1.323 99 G CA -0.834 44.172 45.100 -0.156 0.000 0.927 99 G HN 0.709 nan 8.290 nan 0.000 0.486 100 F N 0.342 120.306 119.950 0.024 0.000 2.492 100 F HA 0.581 5.107 4.527 -0.001 0.000 0.327 100 F C 1.759 177.599 175.800 0.066 0.000 1.079 100 F CA 0.131 58.151 58.000 0.033 0.000 0.967 100 F CB 2.313 41.329 39.000 0.026 0.000 1.169 100 F HN 0.608 nan 8.300 nan 0.000 0.472 101 T N -2.494 112.215 114.554 0.258 0.000 3.067 101 T HA 0.225 4.574 4.350 -0.001 0.000 0.257 101 T C 0.443 175.371 174.700 0.381 0.000 1.105 101 T CA 0.535 62.794 62.100 0.266 0.000 1.104 101 T CB 0.203 69.181 68.868 0.184 0.000 0.925 101 T HN 0.600 nan 8.240 nan 0.000 0.498 102 K N -0.366 120.220 120.400 0.309 0.000 2.410 102 K HA 0.415 4.734 4.320 -0.001 0.000 0.261 102 K C -0.400 176.279 176.600 0.131 0.000 0.847 102 K CA -0.434 56.018 56.287 0.274 0.000 0.673 102 K CB 0.908 33.590 32.500 0.304 0.000 1.377 102 K HN -0.018 nan 8.250 nan 0.000 0.330 106 E N 0.505 120.771 120.200 0.110 0.000 2.419 106 E HA 0.028 4.377 4.350 -0.001 0.000 0.190 106 E C -0.355 176.310 176.600 0.109 0.000 1.040 106 E CA -0.430 56.020 56.400 0.084 0.000 0.900 106 E CB 0.116 29.843 29.700 0.045 0.000 1.054 106 E HN 0.146 nan 8.360 nan 0.000 0.462 107 W N 1.754 123.051 121.300 -0.005 0.000 2.347 107 W HA 0.130 4.790 4.660 -0.001 0.000 0.333 107 W C -0.398 176.116 176.519 -0.009 0.000 1.383 107 W CA 0.469 57.811 57.345 -0.004 0.000 1.283 107 W CB 0.366 29.826 29.460 0.001 0.000 1.253 107 W HN -0.034 nan 8.180 nan 0.000 0.563 108 N N 4.869 123.086 118.700 -0.805 0.000 2.542 108 N HA 0.160 4.899 4.740 -0.001 0.000 0.288 108 N C 0.516 175.479 175.510 -0.912 0.000 1.115 108 N CA -0.608 51.962 53.050 -0.799 0.000 0.924 108 N CB 1.002 39.270 38.487 -0.364 0.000 1.526 108 N HN 0.650 nan 8.380 nan 0.000 0.515 109 R N 1.039 120.945 120.500 -0.989 0.000 2.276 109 R HA -0.138 4.201 4.340 -0.001 0.000 0.243 109 R C 0.176 176.298 176.300 -0.297 0.000 1.161 109 R CA 1.332 57.105 56.100 -0.545 0.000 1.007 109 R CB 0.141 30.238 30.300 -0.338 0.000 0.867 109 R HN 0.521 nan 8.270 nan 0.000 0.472 110 D N 0.664 120.892 120.400 -0.286 0.000 2.117 110 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 110 D C 0.912 177.120 176.300 -0.154 0.000 0.982 110 D CA 1.061 54.951 54.000 -0.182 0.000 0.828 110 D CB -0.276 40.428 40.800 -0.160 0.000 0.967 110 D HN 0.095 nan 8.370 nan 0.000 0.464 111 D N -0.011 120.279 120.400 -0.184 0.000 2.379 111 D HA -0.038 4.601 4.640 -0.001 0.000 0.243 111 D C 1.394 177.624 176.300 -0.117 0.000 1.088 111 D CA 0.156 54.072 54.000 -0.140 0.000 0.925 111 D CB -0.064 40.648 40.800 -0.147 0.000 0.888 111 D HN 0.298 nan 8.370 nan 0.000 0.529 112 L N -0.357 120.800 121.223 -0.109 0.000 2.585 112 L HA 0.122 4.461 4.340 -0.001 0.000 0.226 112 L C 2.147 178.997 176.870 -0.033 0.000 1.113 112 L CA -0.053 54.753 54.840 -0.057 0.000 0.876 112 L CB 0.287 42.318 42.059 -0.046 0.000 1.072 112 L HN 0.023 nan 8.230 nan 0.000 0.468 113 L N 0.258 121.453 121.223 -0.047 0.000 1.994 113 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 113 L C -0.135 176.714 176.870 -0.034 0.000 1.071 113 L CA 1.546 56.367 54.840 -0.032 0.000 0.745 113 L CB -1.805 40.232 42.059 -0.036 0.000 0.892 113 L HN 0.200 nan 8.230 nan 0.000 0.431 114 P HA -0.253 nan 4.420 nan 0.000 0.210 114 P C 1.954 179.204 177.300 -0.084 0.000 1.151 114 P CA 1.530 64.588 63.100 -0.070 0.000 0.949 114 P CB -0.056 31.591 31.700 -0.089 0.000 0.786 115 L N -1.633 119.519 121.223 -0.119 0.000 2.081 115 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 115 L C 0.946 177.857 176.870 0.068 0.000 1.080 115 L CA 2.229 56.966 54.840 -0.172 0.000 0.754 115 L CB -1.401 40.520 42.059 -0.230 0.000 0.893 115 L HN 0.177 nan 8.230 nan 0.000 0.433 116 N N -1.906 116.849 118.700 0.092 0.000 2.240 116 N HA 0.021 4.760 4.740 -0.001 0.000 0.240 116 N C 0.947 176.497 175.510 0.066 0.000 1.277 116 N CA -0.105 53.026 53.050 0.135 0.000 0.873 116 N CB 0.367 38.947 38.487 0.155 0.000 1.222 116 N HN 0.316 nan 8.380 nan 0.000 0.507 117 N N 1.874 120.594 118.700 0.033 0.000 2.062 117 N HA -0.096 4.643 4.740 -0.001 0.000 0.191 117 N C 1.260 176.768 175.510 -0.004 0.000 1.042 117 N CA 0.845 53.901 53.050 0.011 0.000 0.845 117 N CB 0.023 38.510 38.487 -0.000 0.000 1.024 117 N HN 0.093 nan 8.380 nan 0.000 0.424 118 K N 0.511 120.908 120.400 -0.003 0.000 2.103 118 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 118 K C 1.952 178.535 176.600 -0.028 0.000 1.048 118 K CA 1.015 57.285 56.287 -0.028 0.000 0.930 118 K CB -0.417 32.077 32.500 -0.010 0.000 0.716 118 K HN 0.251 nan 8.250 nan 0.000 0.444 119 I N 0.939 121.522 120.570 0.022 0.000 2.264 119 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 119 I C 2.343 178.464 176.117 0.005 0.000 1.111 119 I CA 0.993 62.317 61.300 0.040 0.000 1.382 119 I CB -0.229 37.818 38.000 0.078 0.000 1.060 119 I HN 0.155 nan 8.210 nan 0.000 0.418 120 M N -0.218 119.372 119.600 -0.017 0.000 2.117 120 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 120 M C 2.396 178.633 176.300 -0.106 0.000 1.065 120 M CA 1.697 56.978 55.300 -0.032 0.000 1.114 120 M CB -0.943 31.651 32.600 -0.010 0.000 1.361 120 M HN 0.157 nan 8.290 nan 0.000 0.408 121 I N 0.144 120.575 120.570 -0.231 0.000 2.179 121 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 121 I C 2.412 178.359 176.117 -0.283 0.000 1.088 121 I CA 1.400 62.423 61.300 -0.462 0.000 1.357 121 I CB -1.547 36.138 38.000 -0.525 0.000 1.051 121 I HN 0.432 nan 8.210 nan 0.000 0.409 122 E N 1.143 121.226 120.200 -0.196 0.000 2.038 122 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 122 E C 2.414 178.869 176.600 -0.242 0.000 1.000 122 E CA 1.452 57.730 56.400 -0.204 0.000 0.803 122 E CB -0.094 29.556 29.700 -0.084 0.000 0.750 122 E HN 0.435 nan 8.360 nan 0.000 0.448 123 I N 0.674 121.174 120.570 -0.117 0.000 2.226 123 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 123 I C 2.530 178.595 176.117 -0.086 0.000 1.100 123 I CA 1.118 62.377 61.300 -0.069 0.000 1.374 123 I CB -0.542 37.486 38.000 0.046 0.000 1.057 123 I HN 0.278 nan 8.210 nan 0.000 0.413 124 G N 0.567 109.320 108.800 -0.079 0.000 2.440 124 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 124 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 124 G C 1.725 176.572 174.900 -0.088 0.000 1.154 124 G CA 0.891 45.966 45.100 -0.042 0.000 0.767 124 G HN 0.497 nan 8.290 nan 0.000 0.552 125 G N 0.098 108.787 108.800 -0.184 0.000 2.446 125 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 125 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 125 G C 1.544 176.284 174.900 -0.265 0.000 1.168 125 G CA 1.244 46.192 45.100 -0.253 0.000 0.771 125 G HN 0.610 nan 8.290 nan 0.000 0.551 126 H N -0.105 118.840 119.070 -0.207 0.000 2.423 126 H HA 0.118 4.673 4.556 -0.001 0.000 0.297 126 H C 2.564 177.823 175.328 -0.115 0.000 1.075 126 H CA 0.852 56.780 56.048 -0.199 0.000 1.342 126 H CB 0.047 29.588 29.762 -0.368 0.000 1.395 126 H HN 0.311 nan 8.280 nan 0.000 0.530 127 I N 0.675 121.247 120.570 0.004 0.000 2.252 127 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 127 I C 2.493 178.607 176.117 -0.006 0.000 1.102 127 I CA 1.201 62.501 61.300 -0.001 0.000 1.385 127 I CB -0.202 37.791 38.000 -0.012 0.000 1.064 127 I HN 0.213 nan 8.210 nan 0.000 0.414 128 K N 1.309 121.695 120.400 -0.023 0.000 2.103 128 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 128 K C 1.724 178.316 176.600 -0.012 0.000 1.048 128 K CA 1.884 58.158 56.287 -0.022 0.000 0.930 128 K CB -0.115 32.363 32.500 -0.037 0.000 0.716 128 K HN 0.397 nan 8.250 nan 0.000 0.444 129 N N -0.279 118.414 118.700 -0.012 0.000 2.135 129 N HA -0.072 4.667 4.740 -0.001 0.000 0.186 129 N C 1.398 176.918 175.510 0.017 0.000 1.027 129 N CA 1.015 54.068 53.050 0.005 0.000 0.849 129 N CB 0.084 38.582 38.487 0.018 0.000 1.002 129 N HN 0.209 nan 8.380 nan 0.000 0.425 130 N N -0.167 118.547 118.700 0.024 0.000 2.402 130 N HA 0.067 4.806 4.740 -0.001 0.000 0.174 130 N C 0.010 175.528 175.510 0.014 0.000 1.027 130 N CA 0.476 53.537 53.050 0.019 0.000 0.891 130 N CB 0.303 38.800 38.487 0.017 0.000 1.016 130 N HN 0.321 nan 8.380 nan 0.000 0.439 131 C N -0.727 118.581 119.300 0.013 0.000 2.880 131 C HA 0.429 4.888 4.460 -0.001 0.000 0.320 131 C C 0.700 175.701 174.990 0.019 0.000 1.176 131 C CA -1.413 57.615 59.018 0.017 0.000 1.390 131 C CB 1.105 28.854 27.740 0.015 0.000 1.846 131 C HN 0.239 nan 8.230 nan 0.000 0.478 132 N N 0.394 119.121 118.700 0.045 0.000 2.048 132 N HA -0.241 4.498 4.740 -0.001 0.000 0.229 132 N C 0.657 176.219 175.510 0.087 0.000 1.384 132 N CA 1.758 54.849 53.050 0.068 0.000 0.812 132 N CB -0.755 37.774 38.487 0.070 0.000 1.303 132 N HN 1.245 nan 8.380 nan 0.000 0.639 133 A N -0.015 122.842 122.820 0.061 0.000 2.386 133 A HA 0.395 4.714 4.320 -0.001 0.000 0.248 133 A C 0.099 177.701 177.584 0.030 0.000 1.082 133 A CA -0.395 51.677 52.037 0.058 0.000 0.789 133 A CB 0.195 19.212 19.000 0.027 0.000 1.025 133 A HN 0.172 nan 8.150 nan 0.000 0.490 134 F N 1.614 121.436 119.950 -0.213 0.000 2.420 134 F HA 0.584 5.111 4.527 -0.000 0.000 0.352 134 F C -0.284 175.380 175.800 -0.226 0.000 1.108 134 F CA -0.689 57.079 58.000 -0.386 0.000 1.162 134 F CB 0.473 38.814 39.000 -1.099 0.000 1.118 134 F HN 0.369 nan 8.300 nan 0.000 0.510 135 I N 7.439 127.586 120.570 -0.704 0.000 2.433 135 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 135 I C -0.741 175.041 176.117 -0.558 0.000 1.001 135 I CA -0.590 60.431 61.300 -0.465 0.000 1.119 135 I CB 1.839 39.683 38.000 -0.259 0.000 1.289 135 I HN 0.404 nan 8.210 nan 0.000 0.438 136 I N 6.440 126.820 120.570 -0.315 0.000 2.382 136 I HA 0.364 4.533 4.170 -0.001 0.000 0.286 136 I C -0.581 175.456 176.117 -0.132 0.000 1.002 136 I CA -0.808 60.363 61.300 -0.215 0.000 1.135 136 I CB 1.789 39.725 38.000 -0.107 0.000 1.288 136 I HN 0.183 nan 8.210 nan 0.000 0.448 137 V N 7.137 126.973 119.914 -0.130 0.000 2.472 137 V HA 0.290 4.409 4.120 -0.001 0.000 0.290 137 V C 0.584 176.634 176.094 -0.073 0.000 1.037 137 V CA -0.311 61.931 62.300 -0.098 0.000 0.908 137 V CB 1.849 33.596 31.823 -0.127 0.000 0.985 137 V HN 0.623 nan 8.190 nan 0.000 0.454 138 V N 1.540 121.427 119.914 -0.045 0.000 3.250 138 V HA 0.034 4.153 4.120 -0.001 0.000 0.240 138 V C 1.079 177.173 176.094 -0.002 0.000 1.275 138 V CA 0.413 62.695 62.300 -0.030 0.000 1.206 138 V CB 0.335 32.149 31.823 -0.014 0.000 0.976 138 V HN 0.935 nan 8.190 nan 0.000 0.467 139 T N 3.273 117.830 114.554 0.004 0.000 2.591 139 T HA -0.096 4.253 4.350 -0.001 0.000 0.245 139 T C 0.206 174.927 174.700 0.036 0.000 1.031 139 T CA 0.741 62.856 62.100 0.025 0.000 1.187 139 T CB -0.637 68.241 68.868 0.017 0.000 1.014 139 T HN 0.441 nan 8.240 nan 0.000 0.488 140 N N 4.434 123.174 118.700 0.067 0.000 2.503 140 N HA 0.276 5.015 4.740 -0.001 0.000 0.267 140 N C -2.546 172.981 175.510 0.028 0.000 1.214 140 N CA -1.397 51.691 53.050 0.062 0.000 0.959 140 N CB 0.541 39.083 38.487 0.092 0.000 1.142 140 N HN 0.302 nan 8.380 nan 0.000 0.455 141 P HA 0.015 nan 4.420 nan 0.000 0.286 141 P C 0.728 178.033 177.300 0.008 0.000 1.321 141 P CA -0.172 62.929 63.100 0.001 0.000 0.790 141 P CB 1.147 32.827 31.700 -0.035 0.000 0.897 142 V N 4.031 123.969 119.914 0.040 0.000 2.282 142 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 142 V C 1.486 177.558 176.094 -0.037 0.000 1.057 142 V CA 2.280 64.582 62.300 0.003 0.000 1.032 142 V CB -0.733 31.098 31.823 0.013 0.000 0.645 142 V HN 0.491 nan 8.190 nan 0.000 0.447 143 D N -0.544 119.853 120.400 -0.005 0.000 2.218 143 D HA -0.134 4.505 4.640 -0.001 0.000 0.204 143 D C 2.112 178.391 176.300 -0.033 0.000 0.976 143 D CA 1.729 55.726 54.000 -0.004 0.000 0.853 143 D CB -0.016 40.794 40.800 0.017 0.000 0.939 143 D HN 0.513 nan 8.370 nan 0.000 0.481 144 V N 1.250 121.142 119.914 -0.037 0.000 2.379 144 V HA -0.172 3.947 4.120 -0.001 0.000 0.243 144 V C 2.493 178.542 176.094 -0.075 0.000 1.035 144 V CA 0.889 63.166 62.300 -0.038 0.000 1.035 144 V CB -0.253 31.557 31.823 -0.022 0.000 0.673 144 V HN 0.115 nan 8.190 nan 0.000 0.457 145 M N -0.174 119.382 119.600 -0.073 0.000 2.108 145 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 145 M C 2.387 178.596 176.300 -0.152 0.000 1.066 145 M CA 1.579 56.833 55.300 -0.077 0.000 1.107 145 M CB -1.379 31.193 32.600 -0.047 0.000 1.356 145 M HN 0.321 nan 8.290 nan 0.000 0.406 146 V N 0.246 120.008 119.914 -0.254 0.000 2.332 146 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 146 V C 2.391 178.089 176.094 -0.660 0.000 1.055 146 V CA 2.464 64.494 62.300 -0.451 0.000 1.038 146 V CB -0.463 31.022 31.823 -0.564 0.000 0.651 146 V HN 0.625 nan 8.190 nan 0.000 0.450 147 Q N -0.911 118.486 119.800 -0.672 0.000 2.119 147 Q HA -0.135 4.204 4.340 -0.001 0.000 0.201 147 Q C 2.216 178.161 176.000 -0.091 0.000 0.972 147 Q CA 1.826 57.383 55.803 -0.409 0.000 0.847 147 Q CB -0.151 28.567 28.738 -0.033 0.000 0.903 147 Q HN 0.697 nan 8.270 nan 0.000 0.433 148 L N 0.205 121.386 121.223 -0.069 0.000 2.012 148 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 148 L C 2.452 179.372 176.870 0.083 0.000 1.073 148 L CA 0.811 55.675 54.840 0.040 0.000 0.748 148 L CB -0.557 41.540 42.059 0.063 0.000 0.891 148 L HN 0.355 nan 8.230 nan 0.000 0.431 149 L N -0.690 120.537 121.223 0.007 0.000 2.083 149 L HA -0.251 4.088 4.340 -0.001 0.000 0.209 149 L C 2.591 179.475 176.870 0.023 0.000 1.083 149 L CA 1.737 56.588 54.840 0.017 0.000 0.752 149 L CB -0.889 41.147 42.059 -0.040 0.000 0.899 149 L HN 0.288 nan 8.230 nan 0.000 0.433 150 H N -0.980 118.018 119.070 -0.121 0.000 2.352 150 H HA -0.198 4.357 4.556 -0.001 0.000 0.299 150 H C 2.020 177.318 175.328 -0.051 0.000 1.097 150 H CA 2.009 58.018 56.048 -0.066 0.000 1.311 150 H CB 0.317 30.069 29.762 -0.016 0.000 1.377 150 H HN 0.504 nan 8.280 nan 0.000 0.504 151 Q N -0.796 118.873 119.800 -0.219 0.000 2.167 151 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 151 Q C 1.943 177.687 176.000 -0.426 0.000 0.970 151 Q CA 1.103 56.668 55.803 -0.396 0.000 0.855 151 Q CB 0.174 28.672 28.738 -0.400 0.000 0.911 151 Q HN 0.659 nan 8.270 nan 0.000 0.438 152 H N -1.540 117.465 119.070 -0.108 0.000 2.547 152 H HA 0.090 4.645 4.556 -0.001 0.000 0.272 152 H C 2.210 177.478 175.328 -0.100 0.000 0.971 152 H CA 1.262 57.252 56.048 -0.098 0.000 1.245 152 H CB 0.440 30.149 29.762 -0.088 0.000 1.440 152 H HN 0.234 nan 8.280 nan 0.000 0.540 153 S N -0.388 115.309 115.700 -0.005 0.000 2.458 153 S HA 0.095 4.564 4.470 -0.001 0.000 0.223 153 S C 1.902 176.476 174.600 -0.044 0.000 1.019 153 S CA 0.915 59.102 58.200 -0.021 0.000 0.937 153 S CB 0.151 63.347 63.200 -0.008 0.000 0.788 153 S HN 0.525 nan 8.310 nan 0.000 0.511 154 G N 0.944 109.687 108.800 -0.095 0.000 2.184 154 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.264 154 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.264 154 G C 0.328 175.207 174.900 -0.036 0.000 0.975 154 G CA 0.498 45.541 45.100 -0.096 0.000 0.642 154 G HN 1.653 nan 8.290 nan 0.000 0.536 155 V N -1.644 118.281 119.914 0.018 0.000 3.051 155 V HA 0.693 4.812 4.120 -0.001 0.000 0.306 155 V C -1.190 174.998 176.094 0.157 0.000 1.083 155 V CA -1.643 60.703 62.300 0.077 0.000 1.104 155 V CB 0.659 32.526 31.823 0.073 0.000 1.027 155 V HN 0.108 nan 8.190 nan 0.000 0.483 156 P HA 0.201 nan 4.420 nan 0.000 0.272 156 P C 0.567 177.973 177.300 0.177 0.000 1.223 156 P CA -0.457 62.739 63.100 0.160 0.000 0.784 156 P CB 0.416 32.180 31.700 0.107 0.000 0.923 157 K N 2.599 123.089 120.400 0.150 0.000 2.147 157 K HA -0.177 4.142 4.320 -0.001 0.000 0.205 157 K C 0.833 177.431 176.600 -0.003 0.000 1.049 157 K CA 1.702 57.980 56.287 -0.015 0.000 0.936 157 K CB -0.617 31.849 32.500 -0.058 0.000 0.722 157 K HN 0.408 nan 8.250 nan 0.000 0.446 158 N N 0.820 119.555 118.700 0.058 0.000 2.461 158 N HA -0.059 4.680 4.740 -0.001 0.000 0.188 158 N C 0.394 176.016 175.510 0.186 0.000 1.134 158 N CA 0.328 53.440 53.050 0.103 0.000 0.878 158 N CB 0.313 38.861 38.487 0.101 0.000 0.972 158 N HN 0.144 nan 8.380 nan 0.000 0.456 159 K N 0.426 120.904 120.400 0.131 0.000 2.387 159 K HA 0.334 4.653 4.320 -0.001 0.000 0.203 159 K C -0.189 176.293 176.600 -0.196 0.000 1.030 159 K CA -0.197 56.169 56.287 0.130 0.000 1.099 159 K CB 1.228 33.803 32.500 0.124 0.000 0.863 159 K HN 0.274 nan 8.250 nan 0.000 0.529 160 I N 0.774 121.242 120.570 -0.171 0.000 2.607 160 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 160 I C -1.284 174.761 176.117 -0.121 0.000 1.129 160 I CA -1.023 60.114 61.300 -0.272 0.000 1.042 160 I CB 1.817 39.752 38.000 -0.107 0.000 1.242 160 I HN -0.168 nan 8.210 nan 0.000 0.421 161 V N 3.249 123.036 119.914 -0.212 0.000 3.130 161 V HA 0.991 5.111 4.120 -0.001 0.000 0.310 161 V C -0.309 175.741 176.094 -0.075 0.000 1.158 161 V CA -0.437 61.850 62.300 -0.021 0.000 1.029 161 V CB 1.424 33.264 31.823 0.028 0.000 1.057 161 V HN 0.796 nan 8.190 nan 0.000 0.436 162 G N 0.764 109.560 108.800 -0.007 0.000 2.448 162 G HA2 0.629 4.588 3.960 -0.001 0.000 0.324 162 G HA3 0.629 4.588 3.960 -0.001 0.000 0.324 162 G C -1.191 173.684 174.900 -0.042 0.000 1.203 162 G CA -0.969 44.099 45.100 -0.053 0.000 0.954 162 G HN 1.165 nan 8.290 nan 0.000 0.480 163 L N 1.983 123.159 121.223 -0.078 0.000 2.416 163 L HA 0.642 4.981 4.340 -0.001 0.000 0.272 163 L C 0.891 177.639 176.870 -0.203 0.000 1.161 163 L CA 1.668 56.441 54.840 -0.112 0.000 0.845 163 L CB 1.049 43.036 42.059 -0.121 0.000 1.119 163 L HN 0.802 nan 8.230 nan 0.000 0.464 164 G N 2.452 111.137 108.800 -0.191 0.000 3.791 164 G HA2 0.080 4.039 3.960 -0.001 0.000 0.117 164 G HA3 0.080 4.039 3.960 -0.001 0.000 0.117 164 G C 0.808 175.653 174.900 -0.091 0.000 1.177 164 G CA 0.245 45.209 45.100 -0.226 0.000 1.242 164 G HN 0.894 nan 8.290 nan 0.000 0.502 165 G N 0.970 109.750 108.800 -0.033 0.000 2.469 165 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.219 165 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.219 165 G C 1.799 176.673 174.900 -0.044 0.000 1.150 165 G CA 2.291 47.377 45.100 -0.024 0.000 0.763 165 G HN 0.672 nan 8.290 nan 0.000 0.561 166 V N 0.705 120.590 119.914 -0.047 0.000 2.287 166 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 166 V C 2.688 178.751 176.094 -0.053 0.000 1.053 166 V CA 1.831 64.102 62.300 -0.048 0.000 1.027 166 V CB -0.567 31.237 31.823 -0.032 0.000 0.646 166 V HN 0.367 nan 8.190 nan 0.000 0.447 167 L N 0.289 121.476 121.223 -0.059 0.000 2.027 167 L HA -0.128 4.211 4.340 -0.001 0.000 0.206 167 L C 2.180 179.037 176.870 -0.022 0.000 1.074 167 L CA 2.064 56.874 54.840 -0.050 0.000 0.745 167 L CB -0.901 41.118 42.059 -0.066 0.000 0.898 167 L HN 0.310 nan 8.230 nan 0.000 0.433 168 D N -0.848 119.558 120.400 0.009 0.000 2.097 168 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 168 D C 2.110 178.393 176.300 -0.028 0.000 0.989 168 D CA 2.092 56.110 54.000 0.029 0.000 0.827 168 D CB -0.413 40.428 40.800 0.068 0.000 0.966 168 D HN 0.558 nan 8.370 nan 0.000 0.456 169 T N -0.585 113.941 114.554 -0.046 0.000 2.915 169 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 169 T C 2.092 176.750 174.700 -0.070 0.000 1.071 169 T CA 1.625 63.688 62.100 -0.062 0.000 1.132 169 T CB -0.392 68.426 68.868 -0.082 0.000 0.878 169 T HN 0.122 nan 8.240 nan 0.000 0.479 170 S N 1.760 117.415 115.700 -0.074 0.000 2.400 170 S HA -0.149 4.320 4.470 -0.001 0.000 0.232 170 S C 2.187 176.704 174.600 -0.138 0.000 1.025 170 S CA 0.791 58.940 58.200 -0.085 0.000 0.993 170 S CB -0.441 62.706 63.200 -0.089 0.000 0.808 170 S HN 0.539 nan 8.310 nan 0.000 0.478 171 R N 0.422 120.812 120.500 -0.183 0.000 2.057 171 R HA 0.208 4.547 4.340 -0.001 0.000 0.229 171 R C 2.410 178.412 176.300 -0.497 0.000 1.136 171 R CA 1.209 57.071 56.100 -0.397 0.000 0.952 171 R CB -0.832 29.331 30.300 -0.228 0.000 0.848 171 R HN 0.399 nan 8.270 nan 0.000 0.430 172 L N 1.543 122.662 121.223 -0.172 0.000 2.042 172 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 172 L C 1.495 178.353 176.870 -0.019 0.000 1.076 172 L CA 1.915 56.742 54.840 -0.021 0.000 0.749 172 L CB -0.328 41.731 42.059 -0.001 0.000 0.893 172 L HN 0.011 nan 8.230 nan 0.000 0.432 173 K N -1.801 118.573 120.400 -0.043 0.000 2.026 173 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 173 K C 2.140 178.729 176.600 -0.017 0.000 1.048 173 K CA 1.931 58.209 56.287 -0.015 0.000 0.929 173 K CB -0.569 31.927 32.500 -0.008 0.000 0.713 173 K HN 0.326 nan 8.250 nan 0.000 0.439 174 Y N 0.646 120.834 120.300 -0.187 0.000 2.145 174 Y HA -0.276 4.273 4.550 -0.002 0.000 0.286 174 Y C 1.839 177.704 175.900 -0.058 0.000 1.145 174 Y CA 1.445 59.444 58.100 -0.168 0.000 1.148 174 Y CB -0.463 37.843 38.460 -0.257 0.000 0.981 174 Y HN 0.097 nan 8.280 nan 0.000 0.507 175 Y N -0.654 119.630 120.300 -0.026 0.000 2.128 175 Y HA -0.293 4.256 4.550 -0.001 0.000 0.284 175 Y C 2.550 178.376 175.900 -0.123 0.000 1.154 175 Y CA 1.161 59.209 58.100 -0.086 0.000 1.149 175 Y CB -0.444 38.035 38.460 0.032 0.000 0.976 175 Y HN 0.084 nan 8.280 nan 0.000 0.505 176 I N 0.017 120.630 120.570 0.072 0.000 2.226 176 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 176 I C 2.676 178.734 176.117 -0.097 0.000 1.100 176 I CA 1.671 62.969 61.300 -0.004 0.000 1.374 176 I CB -0.554 37.446 38.000 -0.000 0.000 1.057 176 I HN 0.273 nan 8.210 nan 0.000 0.413 177 S N 0.423 116.037 115.700 -0.143 0.000 2.400 177 S HA -0.266 4.203 4.470 -0.001 0.000 0.232 177 S C 1.912 176.386 174.600 -0.210 0.000 1.025 177 S CA 1.206 59.300 58.200 -0.177 0.000 0.993 177 S CB -0.476 62.624 63.200 -0.166 0.000 0.808 177 S HN 0.509 nan 8.310 nan 0.000 0.478 178 Q N 0.705 120.333 119.800 -0.287 0.000 2.079 178 Q HA -0.059 4.281 4.340 -0.001 0.000 0.200 178 Q C 2.255 178.186 176.000 -0.115 0.000 0.974 178 Q CA 1.604 57.268 55.803 -0.231 0.000 0.840 178 Q CB -0.197 28.394 28.738 -0.246 0.000 0.898 178 Q HN 0.558 nan 8.270 nan 0.000 0.430 179 K N 0.945 121.293 120.400 -0.088 0.000 2.097 179 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 179 K C 1.568 178.135 176.600 -0.055 0.000 1.050 179 K CA 1.078 57.332 56.287 -0.054 0.000 0.938 179 K CB -0.003 32.476 32.500 -0.035 0.000 0.718 179 K HN 0.126 nan 8.250 nan 0.000 0.442 180 L N 0.172 121.343 121.223 -0.087 0.000 2.558 180 L HA 0.129 4.468 4.340 -0.001 0.000 0.225 180 L C 0.330 177.168 176.870 -0.055 0.000 1.128 180 L CA 0.195 54.982 54.840 -0.088 0.000 0.868 180 L CB -0.415 41.520 42.059 -0.207 0.000 1.006 180 L HN 0.428 nan 8.230 nan 0.000 0.454 181 N N 0.704 119.368 118.700 -0.060 0.000 2.756 181 N HA -0.156 4.583 4.740 -0.001 0.000 0.248 181 N C -0.510 174.983 175.510 -0.028 0.000 1.062 181 N CA 0.223 53.251 53.050 -0.037 0.000 0.696 181 N CB -0.398 38.082 38.487 -0.011 0.000 0.946 181 N HN 0.222 nan 8.380 nan 0.000 0.548 182 V N -2.922 116.963 119.914 -0.049 0.000 3.126 182 V HA 0.570 4.690 4.120 -0.001 0.000 0.314 182 V C 1.077 177.156 176.094 -0.026 0.000 1.138 182 V CA -1.160 61.121 62.300 -0.031 0.000 1.034 182 V CB 1.564 33.360 31.823 -0.045 0.000 1.075 182 V HN 0.273 nan 8.190 nan 0.000 0.442 183 C N 3.799 123.097 119.300 -0.003 0.000 2.590 183 C HA 0.288 4.747 4.460 -0.001 0.000 0.411 183 C C -0.433 174.563 174.990 0.010 0.000 1.420 183 C CA -0.068 58.957 59.018 0.012 0.000 1.643 183 C CB 0.088 27.839 27.740 0.019 0.000 2.528 183 C HN 0.895 nan 8.230 nan 0.000 0.606 184 P HA -0.124 nan 4.420 nan 0.000 0.217 184 P C 1.617 178.938 177.300 0.036 0.000 1.148 184 P CA 1.247 64.380 63.100 0.055 0.000 0.828 184 P CB -0.048 31.762 31.700 0.184 0.000 0.783 185 R N -0.131 120.388 120.500 0.031 0.000 2.237 185 R HA -0.076 4.263 4.340 -0.001 0.000 0.219 185 R C 1.313 177.623 176.300 0.016 0.000 1.080 185 R CA 1.196 57.308 56.100 0.020 0.000 0.995 185 R CB -1.143 29.168 30.300 0.018 0.000 0.875 185 R HN 0.054 nan 8.270 nan 0.000 0.462 186 D N -0.838 119.569 120.400 0.012 0.000 2.347 186 D HA -0.005 4.634 4.640 -0.001 0.000 0.215 186 D C -0.297 176.004 176.300 0.002 0.000 0.976 186 D CA 0.450 54.457 54.000 0.011 0.000 0.884 186 D CB 0.301 41.106 40.800 0.009 0.000 0.915 186 D HN -0.029 nan 8.370 nan 0.000 0.526 187 V N 1.247 121.155 119.914 -0.009 0.000 2.465 187 V HA 0.201 4.320 4.120 -0.001 0.000 0.279 187 V C 0.179 176.281 176.094 0.015 0.000 1.045 187 V CA -0.611 61.681 62.300 -0.013 0.000 0.938 187 V CB 1.346 33.151 31.823 -0.030 0.000 0.986 187 V HN -0.055 nan 8.190 nan 0.000 0.467 188 N N 2.308 121.033 118.700 0.042 0.000 2.321 188 N HA 0.806 5.546 4.740 -0.001 0.000 0.299 188 N C -0.799 174.774 175.510 0.106 0.000 1.048 188 N CA -0.246 52.841 53.050 0.062 0.000 0.836 188 N CB 1.766 40.309 38.487 0.094 0.000 1.269 188 N HN 0.901 nan 8.380 nan 0.000 0.486 189 A N 2.020 124.883 122.820 0.072 0.000 2.610 189 A HA 0.447 4.766 4.320 -0.001 0.000 0.291 189 A C -1.900 175.685 177.584 0.002 0.000 1.086 189 A CA -0.584 51.538 52.037 0.143 0.000 0.677 189 A CB 1.269 20.331 19.000 0.103 0.000 1.278 189 A HN 0.742 nan 8.150 nan 0.000 0.414 190 H N 0.460 119.568 119.070 0.064 0.000 2.609 190 H HA 0.554 5.109 4.556 -0.002 0.000 0.344 190 H C -1.288 174.029 175.328 -0.019 0.000 1.040 190 H CA -0.281 55.770 56.048 0.006 0.000 1.216 190 H CB 1.661 31.387 29.762 -0.061 0.000 1.529 190 H HN 0.482 nan 8.280 nan 0.000 0.519 191 I N 4.365 124.956 120.570 0.034 0.000 2.439 191 I HA 0.238 4.407 4.170 -0.001 0.000 0.285 191 I C 0.211 176.331 176.117 0.005 0.000 1.021 191 I CA -0.868 60.428 61.300 -0.006 0.000 1.091 191 I CB 1.692 39.666 38.000 -0.044 0.000 1.242 191 I HN 0.273 nan 8.210 nan 0.000 0.439 192 V N 2.236 122.149 119.914 -0.002 0.000 3.145 192 V HA 1.019 5.138 4.120 -0.001 0.000 0.311 192 V C 0.595 176.593 176.094 -0.159 0.000 1.238 192 V CA 0.344 62.638 62.300 -0.009 0.000 1.066 192 V CB 1.089 32.962 31.823 0.084 0.000 1.144 192 V HN 0.935 nan 8.190 nan 0.000 0.465 193 G N 0.075 108.674 108.800 -0.335 0.000 5.219 193 G HA2 0.212 4.171 3.960 -0.001 0.000 0.267 193 G HA3 0.212 4.171 3.960 -0.001 0.000 0.267 193 G C 0.370 174.996 174.900 -0.457 0.000 1.495 193 G CA 0.474 45.070 45.100 -0.840 0.000 0.988 193 G HN 2.571 nan 8.290 nan 0.000 0.707 194 A N -0.788 121.868 122.820 -0.273 0.000 2.549 194 A HA 0.677 4.996 4.320 -0.001 0.000 0.297 194 A C -0.898 176.659 177.584 -0.045 0.000 1.061 194 A CA 0.532 52.483 52.037 -0.144 0.000 0.690 194 A CB 1.385 20.285 19.000 -0.167 0.000 1.287 194 A HN 1.782 nan 8.150 nan 0.000 0.402 195 H N 0.431 119.453 119.070 -0.080 0.000 2.723 195 H HA 0.586 5.141 4.556 -0.001 0.000 0.294 195 H C 0.526 175.828 175.328 -0.045 0.000 1.079 195 H CA 1.260 57.279 56.048 -0.048 0.000 1.411 195 H CB 0.513 30.261 29.762 -0.024 0.000 1.439 195 H HN 1.606 nan 8.280 nan 0.000 0.474 196 G N 3.772 112.317 108.800 -0.426 0.000 2.362 196 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.288 196 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.288 196 G C 0.053 174.839 174.900 -0.190 0.000 1.305 196 G CA -0.463 44.444 45.100 -0.322 0.000 0.910 196 G HN 0.499 nan 8.290 nan 0.000 0.518 197 N N -0.074 118.542 118.700 -0.140 0.000 2.348 197 N HA -0.066 4.673 4.740 -0.001 0.000 0.185 197 N C 1.599 177.065 175.510 -0.074 0.000 1.019 197 N CA 1.023 54.022 53.050 -0.085 0.000 0.880 197 N CB 0.008 38.454 38.487 -0.068 0.000 0.965 197 N HN 0.421 nan 8.380 nan 0.000 0.437 198 K N 1.024 121.368 120.400 -0.093 0.000 2.437 198 K HA 0.122 4.441 4.320 -0.001 0.000 0.198 198 K C 0.552 177.090 176.600 -0.102 0.000 1.024 198 K CA -0.208 56.027 56.287 -0.086 0.000 1.148 198 K CB -0.205 32.238 32.500 -0.094 0.000 0.860 198 K HN 0.422 nan 8.250 nan 0.000 0.515 199 M N -0.137 119.401 119.600 -0.104 0.000 2.240 199 M HA 0.007 4.486 4.480 -0.001 0.000 0.346 199 M C -0.140 176.104 176.300 -0.092 0.000 1.236 199 M CA 0.496 55.734 55.300 -0.103 0.000 0.986 199 M CB 0.087 32.636 32.600 -0.084 0.000 1.786 199 M HN -0.346 nan 8.290 nan 0.000 0.457 200 V N 5.741 125.599 119.914 -0.093 0.000 2.353 200 V HA 0.237 4.356 4.120 -0.001 0.000 0.264 200 V C -0.125 175.941 176.094 -0.047 0.000 1.049 200 V CA -0.559 61.711 62.300 -0.050 0.000 0.896 200 V CB 0.341 32.150 31.823 -0.023 0.000 1.025 200 V HN 0.677 nan 8.190 nan 0.000 0.475 201 L N 6.707 127.874 121.223 -0.093 0.000 2.260 201 L HA 0.407 4.746 4.340 -0.001 0.000 0.289 201 L C -0.012 176.882 176.870 0.039 0.000 1.057 201 L CA 0.250 54.974 54.840 -0.192 0.000 0.811 201 L CB 0.942 42.551 42.059 -0.751 0.000 1.184 201 L HN 0.478 nan 8.230 nan 0.000 0.429 202 L N 4.892 126.195 121.223 0.133 0.000 2.315 202 L HA 0.293 4.632 4.340 -0.001 0.000 0.278 202 L C 1.439 178.522 176.870 0.354 0.000 1.088 202 L CA -0.256 54.748 54.840 0.273 0.000 0.899 202 L CB 0.177 42.416 42.059 0.302 0.000 1.277 202 L HN 0.609 nan 8.230 nan 0.000 0.431 203 K N 1.643 122.274 120.400 0.384 0.000 2.113 203 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 203 K C 2.007 178.732 176.600 0.207 0.000 1.047 203 K CA 1.454 57.939 56.287 0.330 0.000 0.928 203 K CB -0.028 32.596 32.500 0.207 0.000 0.716 203 K HN 0.451 nan 8.250 nan 0.000 0.446 204 R N 0.264 120.863 120.500 0.165 0.000 2.152 204 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 204 R C 0.710 176.951 176.300 -0.099 0.000 1.117 204 R CA 1.244 57.346 56.100 0.003 0.000 0.981 204 R CB 0.021 30.277 30.300 -0.072 0.000 0.870 204 R HN 0.189 nan 8.270 nan 0.000 0.451 205 Y N 0.259 120.616 120.300 0.094 0.000 2.718 205 Y HA 0.302 4.851 4.550 -0.002 0.000 0.322 205 Y C -0.277 175.717 175.900 0.157 0.000 1.122 205 Y CA -0.259 57.892 58.100 0.084 0.000 1.348 205 Y CB 0.251 38.712 38.460 0.003 0.000 1.174 205 Y HN -0.052 nan 8.280 nan 0.000 0.523 206 I N 1.022 121.727 120.570 0.225 0.000 2.354 206 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 206 I C 0.006 176.209 176.117 0.144 0.000 0.989 206 I CA -0.544 60.874 61.300 0.196 0.000 1.188 206 I CB 1.528 39.641 38.000 0.187 0.000 1.342 206 I HN 0.060 nan 8.210 nan 0.000 0.457 207 T N 2.004 116.636 114.554 0.131 0.000 2.916 207 T HA 0.605 4.954 4.350 -0.001 0.000 0.292 207 T C 0.102 174.841 174.700 0.064 0.000 1.055 207 T CA -0.627 61.543 62.100 0.117 0.000 1.009 207 T CB 2.482 71.423 68.868 0.123 0.000 1.118 207 T HN 0.219 nan 8.240 nan 0.000 0.497 208 V N 0.105 120.061 119.914 0.069 0.000 3.431 208 V HA 0.231 4.350 4.120 -0.001 0.000 0.255 208 V C -1.555 174.602 176.094 0.105 0.000 1.403 208 V CA -0.397 61.879 62.300 -0.039 0.000 1.101 208 V CB -0.575 30.975 31.823 -0.455 0.000 0.891 208 V HN 0.659 nan 8.190 nan 0.000 0.446 209 P HA -0.035 nan 4.420 nan 0.000 0.314 209 P C 0.879 178.314 177.300 0.225 0.000 1.376 209 P CA 0.483 63.662 63.100 0.131 0.000 0.821 209 P CB 0.068 31.806 31.700 0.062 0.000 1.691 210 Q N -0.999 118.881 119.800 0.133 0.000 1.953 210 Q HA -0.377 3.962 4.340 -0.001 0.000 0.150 210 Q C 1.554 177.597 176.000 0.071 0.000 1.568 210 Q CA 2.725 58.577 55.803 0.082 0.000 1.370 210 Q CB -1.858 26.904 28.738 0.040 0.000 1.438 210 Q HN 0.580 nan 8.270 nan 0.000 0.795 211 E N -1.426 118.807 120.200 0.056 0.000 2.110 211 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 211 E C 1.546 178.070 176.600 -0.127 0.000 0.988 211 E CA 1.355 57.708 56.400 -0.079 0.000 0.804 211 E CB -0.249 29.336 29.700 -0.191 0.000 0.745 211 E HN 0.545 nan 8.360 nan 0.000 0.458 212 F N 0.561 120.514 119.950 0.004 0.000 2.325 212 F HA -0.037 4.488 4.527 -0.002 0.000 0.299 212 F C 2.124 177.923 175.800 -0.001 0.000 1.090 212 F CA 0.599 58.601 58.000 0.003 0.000 1.392 212 F CB -0.151 38.854 39.000 0.008 0.000 1.053 212 F HN -0.025 nan 8.300 nan 0.000 0.521 213 I N -0.139 120.530 120.570 0.165 0.000 2.286 213 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 213 I C 1.920 178.061 176.117 0.041 0.000 1.104 213 I CA 0.937 62.287 61.300 0.084 0.000 1.397 213 I CB -0.580 37.454 38.000 0.057 0.000 1.072 213 I HN 0.082 nan 8.210 nan 0.000 0.417 214 N N 1.347 120.060 118.700 0.021 0.000 2.149 214 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 214 N C 1.452 176.956 175.510 -0.011 0.000 1.019 214 N CA 1.214 54.261 53.050 -0.004 0.000 0.857 214 N CB -0.541 37.932 38.487 -0.023 0.000 0.997 214 N HN 0.354 nan 8.380 nan 0.000 0.426 215 N N 0.972 119.664 118.700 -0.014 0.000 2.467 215 N HA -0.008 4.731 4.740 -0.001 0.000 0.184 215 N C -0.178 175.340 175.510 0.013 0.000 1.106 215 N CA 0.353 53.392 53.050 -0.018 0.000 0.892 215 N CB 0.334 38.791 38.487 -0.050 0.000 0.969 215 N HN 0.179 nan 8.380 nan 0.000 0.454 219 I N 1.757 122.372 120.570 0.075 0.000 2.775 219 I HA 0.300 4.469 4.170 -0.001 0.000 0.295 219 I C -1.258 174.876 176.117 0.029 0.000 1.287 219 I CA -0.466 60.857 61.300 0.038 0.000 1.029 219 I CB 2.201 40.216 38.000 0.026 0.000 1.282 219 I HN 0.132 nan 8.210 nan 0.000 0.426 220 T N 1.054 115.611 114.554 0.006 0.000 2.944 220 T HA 0.341 4.690 4.350 -0.001 0.000 0.284 220 T C 0.623 175.307 174.700 -0.027 0.000 1.010 220 T CA -0.611 61.486 62.100 -0.006 0.000 1.025 220 T CB 1.612 70.474 68.868 -0.010 0.000 1.079 220 T HN 0.571 nan 8.240 nan 0.000 0.516 221 D N 0.074 120.454 120.400 -0.034 0.000 2.123 221 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 221 D C 1.929 178.179 176.300 -0.083 0.000 0.992 221 D CA 1.590 55.551 54.000 -0.065 0.000 0.833 221 D CB -0.022 40.746 40.800 -0.053 0.000 0.954 221 D HN 0.814 nan 8.370 nan 0.000 0.455 222 Q N 0.967 120.734 119.800 -0.054 0.000 2.050 222 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 222 Q C 0.559 176.529 176.000 -0.051 0.000 0.980 222 Q CA 0.958 56.732 55.803 -0.049 0.000 0.840 222 Q CB 0.106 28.827 28.738 -0.029 0.000 0.898 222 Q HN 0.287 nan 8.270 nan 0.000 0.424 226 D N 0.988 121.236 120.400 -0.253 0.000 2.144 226 D HA -0.031 4.608 4.640 -0.001 0.000 0.199 226 D C 1.958 178.256 176.300 -0.004 0.000 0.984 226 D CA 1.527 55.406 54.000 -0.202 0.000 0.834 226 D CB 0.102 40.823 40.800 -0.131 0.000 0.955 226 D HN 0.529 nan 8.370 nan 0.000 0.465 227 A N 1.033 123.848 122.820 -0.008 0.000 1.902 227 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 227 A C 2.381 179.998 177.584 0.055 0.000 1.181 227 A CA 0.759 52.807 52.037 0.017 0.000 0.623 227 A CB -0.702 18.290 19.000 -0.013 0.000 0.818 227 A HN 0.168 nan 8.150 nan 0.000 0.443 228 I N -1.479 119.140 120.570 0.081 0.000 2.264 228 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 228 I C 2.273 178.591 176.117 0.335 0.000 1.111 228 I CA 1.258 62.654 61.300 0.159 0.000 1.382 228 I CB -0.384 37.742 38.000 0.209 0.000 1.060 228 I HN 0.265 nan 8.210 nan 0.000 0.418 229 F N 1.403 121.393 119.950 0.066 0.000 2.069 229 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 229 F C 2.422 178.260 175.800 0.064 0.000 1.113 229 F CA 1.407 59.453 58.000 0.075 0.000 1.214 229 F CB -1.042 37.993 39.000 0.059 0.000 0.978 229 F HN 0.144 nan 8.300 nan 0.000 0.474 230 D N -0.488 120.057 120.400 0.242 0.000 2.123 230 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 230 D C 2.504 178.860 176.300 0.094 0.000 0.992 230 D CA 0.895 54.973 54.000 0.131 0.000 0.833 230 D CB -0.360 40.491 40.800 0.085 0.000 0.954 230 D HN 0.183 nan 8.370 nan 0.000 0.455 231 R N 0.171 120.714 120.500 0.072 0.000 2.081 231 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 231 R C 2.147 178.537 176.300 0.151 0.000 1.131 231 R CA 1.304 57.414 56.100 0.017 0.000 0.960 231 R CB -0.322 29.852 30.300 -0.211 0.000 0.856 231 R HN 0.163 nan 8.270 nan 0.000 0.436 232 T N 1.239 115.934 114.554 0.234 0.000 2.708 232 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 232 T C 1.894 176.665 174.700 0.118 0.000 1.037 232 T CA 1.340 63.585 62.100 0.241 0.000 1.146 232 T CB -0.139 68.812 68.868 0.139 0.000 0.865 232 T HN 0.182 nan 8.240 nan 0.000 0.435 233 I N 1.265 121.876 120.570 0.069 0.000 2.286 233 I HA -0.139 4.030 4.170 -0.001 0.000 0.248 233 I C 1.621 177.777 176.117 0.065 0.000 1.115 233 I CA 1.315 62.638 61.300 0.039 0.000 1.392 233 I CB -0.350 37.666 38.000 0.026 0.000 1.065 233 I HN 0.264 nan 8.210 nan 0.000 0.418 234 N N -0.738 118.010 118.700 0.081 0.000 2.268 234 N HA 0.014 4.753 4.740 -0.001 0.000 0.204 234 N C 1.311 176.871 175.510 0.084 0.000 1.124 234 N CA 0.013 53.115 53.050 0.086 0.000 0.838 234 N CB 0.377 38.905 38.487 0.068 0.000 0.994 234 N HN 0.132 nan 8.380 nan 0.000 0.489 235 T N 0.505 115.120 114.554 0.102 0.000 2.684 235 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 235 T C 2.146 176.866 174.700 0.034 0.000 1.036 235 T CA 1.509 63.670 62.100 0.101 0.000 1.148 235 T CB -0.220 68.748 68.868 0.165 0.000 0.863 235 T HN 0.383 nan 8.240 nan 0.000 0.436 236 A N 1.309 124.151 122.820 0.036 0.000 1.883 236 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 236 A C 2.258 179.674 177.584 -0.280 0.000 1.186 236 A CA 1.622 53.605 52.037 -0.090 0.000 0.624 236 A CB -0.919 18.109 19.000 0.046 0.000 0.822 236 A HN 0.438 nan 8.150 nan 0.000 0.444 237 L N 0.169 121.337 121.223 -0.093 0.000 2.042 237 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 237 L C 2.259 179.075 176.870 -0.091 0.000 1.076 237 L CA 2.793 57.590 54.840 -0.071 0.000 0.749 237 L CB -0.668 41.494 42.059 0.172 0.000 0.893 237 L HN 0.617 nan 8.230 nan 0.000 0.432 238 E N -0.396 119.781 120.200 -0.039 0.000 2.110 238 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 238 E C 2.179 178.745 176.600 -0.056 0.000 0.988 238 E CA 1.806 58.188 56.400 -0.029 0.000 0.804 238 E CB -0.200 29.499 29.700 -0.001 0.000 0.745 238 E HN 0.689 nan 8.360 nan 0.000 0.458 239 I N 0.149 120.668 120.570 -0.086 0.000 2.406 239 I HA -0.191 3.978 4.170 -0.001 0.000 0.249 239 I C 2.364 178.400 176.117 -0.135 0.000 1.122 239 I CA 0.267 61.516 61.300 -0.085 0.000 1.431 239 I CB -0.025 37.927 38.000 -0.079 0.000 1.087 239 I HN 0.024 nan 8.210 nan 0.000 0.424 240 V N 1.315 121.061 119.914 -0.279 0.000 2.332 240 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 240 V C 2.109 178.089 176.094 -0.189 0.000 1.055 240 V CA 1.945 64.031 62.300 -0.356 0.000 1.038 240 V CB -0.721 30.690 31.823 -0.686 0.000 0.651 240 V HN 0.489 nan 8.190 nan 0.000 0.450 241 N N -0.412 118.211 118.700 -0.129 0.000 2.453 241 N HA -0.016 4.724 4.740 -0.001 0.000 0.183 241 N C 1.599 177.093 175.510 -0.027 0.000 1.041 241 N CA 1.035 54.050 53.050 -0.058 0.000 0.900 241 N CB 0.105 38.575 38.487 -0.029 0.000 0.961 241 N HN 0.432 nan 8.380 nan 0.000 0.443 242 L N -1.733 119.479 121.223 -0.018 0.000 2.357 242 L HA 0.081 4.420 4.340 -0.001 0.000 0.211 242 L C 1.847 178.768 176.870 0.085 0.000 1.075 242 L CA 0.550 55.402 54.840 0.021 0.000 0.830 242 L CB 0.061 42.130 42.059 0.016 0.000 0.996 242 L HN 0.284 nan 8.230 nan 0.000 0.467 243 H N -1.320 117.718 119.070 -0.053 0.000 3.541 243 H HA 0.436 4.991 4.556 -0.001 0.000 0.121 243 H C -0.706 174.604 175.328 -0.030 0.000 1.206 243 H CA 0.592 56.621 56.048 -0.031 0.000 1.090 243 H CB 1.091 30.839 29.762 -0.024 0.000 0.943 243 H HN 0.076 nan 8.280 nan 0.000 0.220 244 A N 0.630 123.218 122.820 -0.385 0.000 2.566 244 A HA 0.384 4.704 4.320 -0.001 0.000 0.290 244 A C -0.978 176.489 177.584 -0.195 0.000 1.071 244 A CA 0.110 51.906 52.037 -0.403 0.000 0.658 244 A CB 0.879 19.490 19.000 -0.648 0.000 1.285 244 A HN 0.272 nan 8.150 nan 0.000 0.427 245 S N 1.475 117.071 115.700 -0.174 0.000 2.673 245 S HA 0.300 4.769 4.470 -0.001 0.000 0.308 245 S C -2.137 172.494 174.600 0.052 0.000 1.246 245 S CA -0.391 57.735 58.200 -0.124 0.000 1.077 245 S CB -0.410 62.791 63.200 0.001 0.000 0.814 245 S HN 0.386 nan 8.310 nan 0.000 0.503 246 P HA 0.060 nan 4.420 nan 0.000 0.265 246 P C -0.278 177.061 177.300 0.065 0.000 1.187 246 P CA 0.332 63.402 63.100 -0.050 0.000 0.766 246 P CB 0.035 31.703 31.700 -0.054 0.000 0.820 247 Y N -0.484 119.822 120.300 0.010 0.000 2.449 247 Y HA 0.199 4.748 4.550 -0.001 0.000 0.278 247 Y C 1.224 177.121 175.900 -0.004 0.000 1.066 247 Y CA -0.232 57.872 58.100 0.005 0.000 1.166 247 Y CB -0.790 37.675 38.460 0.009 0.000 1.346 247 Y HN -0.034 nan 8.280 nan 0.000 0.562 248 V N 1.587 121.345 119.914 -0.260 0.000 2.283 248 V HA -0.159 3.961 4.120 -0.001 0.000 0.243 248 V C 2.761 178.812 176.094 -0.072 0.000 1.039 248 V CA 2.300 64.534 62.300 -0.110 0.000 1.016 248 V CB -1.123 30.584 31.823 -0.194 0.000 0.650 248 V HN 0.540 nan 8.190 nan 0.000 0.449 249 A N 0.666 123.422 122.820 -0.107 0.000 1.877 249 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 249 A C 0.589 178.146 177.584 -0.044 0.000 1.186 249 A CA 1.858 53.845 52.037 -0.083 0.000 0.620 249 A CB -1.923 17.015 19.000 -0.103 0.000 0.822 249 A HN 0.533 nan 8.150 nan 0.000 0.443 250 P HA -0.202 nan 4.420 nan 0.000 0.216 250 P C 1.748 179.051 177.300 0.006 0.000 1.153 250 P CA 2.203 65.301 63.100 -0.003 0.000 0.858 250 P CB -0.167 31.554 31.700 0.035 0.000 0.789 251 A N -0.082 122.754 122.820 0.027 0.000 1.877 251 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 251 A C 2.372 179.963 177.584 0.013 0.000 1.186 251 A CA 2.272 54.328 52.037 0.030 0.000 0.620 251 A CB -1.618 17.415 19.000 0.055 0.000 0.822 251 A HN 0.203 nan 8.150 nan 0.000 0.443 252 A N -0.221 122.597 122.820 -0.002 0.000 1.933 252 A HA 0.158 4.478 4.320 -0.001 0.000 0.218 252 A C 2.488 180.066 177.584 -0.009 0.000 1.175 252 A CA 2.107 54.139 52.037 -0.009 0.000 0.628 252 A CB -0.959 18.024 19.000 -0.029 0.000 0.814 252 A HN 1.030 nan 8.150 nan 0.000 0.444 253 A N -0.006 122.804 122.820 -0.017 0.000 1.877 253 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 253 A C 2.101 179.685 177.584 -0.000 0.000 1.186 253 A CA 1.526 53.552 52.037 -0.018 0.000 0.620 253 A CB -0.636 18.342 19.000 -0.035 0.000 0.822 253 A HN 0.470 nan 8.150 nan 0.000 0.443 254 I N 0.061 120.633 120.570 0.003 0.000 2.163 254 I HA -0.255 3.914 4.170 -0.001 0.000 0.243 254 I C 2.099 178.241 176.117 0.041 0.000 1.085 254 I CA 1.004 62.316 61.300 0.020 0.000 1.347 254 I CB -0.254 37.755 38.000 0.015 0.000 1.044 254 I HN 0.241 nan 8.210 nan 0.000 0.408 255 I N 0.497 121.087 120.570 0.033 0.000 2.361 255 I HA -0.263 3.906 4.170 -0.001 0.000 0.251 255 I C 2.504 178.647 176.117 0.042 0.000 1.133 255 I CA 1.447 62.772 61.300 0.041 0.000 1.413 255 I CB -1.300 36.718 38.000 0.030 0.000 1.073 255 I HN 0.396 nan 8.210 nan 0.000 0.424 256 E N 0.714 120.932 120.200 0.030 0.000 2.085 256 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 256 E C 2.351 178.978 176.600 0.045 0.000 0.994 256 E CA 1.360 57.776 56.400 0.027 0.000 0.801 256 E CB 0.019 29.726 29.700 0.012 0.000 0.743 256 E HN 0.381 nan 8.360 nan 0.000 0.453 257 M N 0.097 119.734 119.600 0.062 0.000 2.077 257 M HA -0.120 4.359 4.480 -0.001 0.000 0.261 257 M C 2.463 178.846 176.300 0.139 0.000 1.070 257 M CA 1.645 57.007 55.300 0.103 0.000 1.125 257 M CB -0.168 32.505 32.600 0.122 0.000 1.339 257 M HN 0.210 nan 8.290 nan 0.000 0.409 258 A N -0.156 122.751 122.820 0.146 0.000 1.933 258 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 258 A C 2.004 179.670 177.584 0.136 0.000 1.175 258 A CA 1.985 54.128 52.037 0.177 0.000 0.628 258 A CB -0.831 18.258 19.000 0.148 0.000 0.814 258 A HN 0.593 nan 8.150 nan 0.000 0.444 259 E N -0.429 119.820 120.200 0.082 0.000 2.106 259 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 259 E C 2.121 178.734 176.600 0.021 0.000 0.984 259 E CA 1.211 57.639 56.400 0.046 0.000 0.806 259 E CB -0.158 29.560 29.700 0.030 0.000 0.750 259 E HN 0.552 nan 8.360 nan 0.000 0.458 260 S N -0.903 114.812 115.700 0.025 0.000 2.423 260 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 260 S C 1.730 176.304 174.600 -0.044 0.000 1.014 260 S CA 0.992 59.189 58.200 -0.006 0.000 0.965 260 S CB -0.352 62.852 63.200 0.008 0.000 0.785 260 S HN 0.538 nan 8.310 nan 0.000 0.495 261 Y N 1.680 121.871 120.300 -0.181 0.000 2.176 261 Y HA 0.113 4.663 4.550 -0.001 0.000 0.291 261 Y C 1.843 177.635 175.900 -0.180 0.000 1.122 261 Y CA 1.533 59.447 58.100 -0.311 0.000 1.128 261 Y CB -0.424 37.664 38.460 -0.620 0.000 1.005 261 Y HN 0.250 nan 8.280 nan 0.000 0.509 262 I N 0.174 120.666 120.570 -0.131 0.000 2.226 262 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 262 I C 1.677 177.688 176.117 -0.176 0.000 1.100 262 I CA 1.266 62.469 61.300 -0.161 0.000 1.374 262 I CB -0.300 37.709 38.000 0.016 0.000 1.057 262 I HN 0.140 nan 8.210 nan 0.000 0.413 263 R N 0.542 120.970 120.500 -0.120 0.000 2.359 263 R HA 0.041 4.380 4.340 -0.001 0.000 0.231 263 R C -0.136 176.096 176.300 -0.113 0.000 0.913 263 R CA 0.059 56.101 56.100 -0.096 0.000 1.075 263 R CB -0.877 29.392 30.300 -0.052 0.000 1.087 263 R HN 0.227 nan 8.270 nan 0.000 0.515 264 D N 0.609 120.909 120.400 -0.167 0.000 2.697 264 D HA -0.173 4.466 4.640 -0.001 0.000 0.238 264 D C 0.491 176.738 176.300 -0.088 0.000 1.152 264 D CA 0.293 54.202 54.000 -0.151 0.000 0.666 264 D CB -1.042 39.672 40.800 -0.142 0.000 1.037 264 D HN 0.242 nan 8.370 nan 0.000 0.423 265 L N 0.243 121.425 121.223 -0.069 0.000 2.270 265 L HA 0.122 4.461 4.340 -0.001 0.000 0.210 265 L C 1.722 178.575 176.870 -0.028 0.000 1.104 265 L CA 0.733 55.549 54.840 -0.039 0.000 0.804 265 L CB -0.131 41.913 42.059 -0.025 0.000 0.937 265 L HN 0.246 nan 8.230 nan 0.000 0.450 266 R N -0.151 120.331 120.500 -0.030 0.000 3.770 266 R HA -0.149 4.190 4.340 -0.001 0.000 0.305 266 R C -0.142 176.160 176.300 0.002 0.000 1.184 266 R CA 0.445 56.536 56.100 -0.014 0.000 0.823 266 R CB -1.886 28.406 30.300 -0.014 0.000 1.285 266 R HN 0.329 nan 8.270 nan 0.000 0.499 267 K N 0.561 120.963 120.400 0.004 0.000 2.319 267 K HA 0.221 4.540 4.320 -0.001 0.000 0.265 267 K C 0.359 176.973 176.600 0.024 0.000 1.000 267 K CA -0.097 56.198 56.287 0.013 0.000 0.943 267 K CB 0.864 33.371 32.500 0.012 0.000 0.950 267 K HN -0.129 nan 8.250 nan 0.000 0.485 268 V N 4.985 124.917 119.914 0.029 0.000 2.385 268 V HA 0.250 4.369 4.120 -0.001 0.000 0.269 268 V C -0.129 175.980 176.094 0.026 0.000 1.043 268 V CA -0.342 61.982 62.300 0.041 0.000 0.906 268 V CB -0.064 31.795 31.823 0.060 0.000 0.995 268 V HN 0.505 nan 8.190 nan 0.000 0.467 269 L N 5.582 126.824 121.223 0.032 0.000 2.409 269 L HA 0.608 4.947 4.340 -0.001 0.000 0.262 269 L C -0.583 176.303 176.870 0.027 0.000 0.992 269 L CA -0.623 54.226 54.840 0.016 0.000 0.817 269 L CB 2.720 44.796 42.059 0.029 0.000 1.350 269 L HN 0.415 nan 8.230 nan 0.000 0.411 270 I N 1.970 122.539 120.570 -0.000 0.000 2.291 270 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 270 I C -0.558 175.575 176.117 0.027 0.000 1.064 270 I CA -0.037 61.275 61.300 0.020 0.000 1.269 270 I CB 0.422 38.417 38.000 -0.009 0.000 1.418 270 I HN 0.540 nan 8.210 nan 0.000 0.485 271 C N 3.109 122.441 119.300 0.054 0.000 2.848 271 C HA 0.425 4.884 4.460 -0.001 0.000 0.317 271 C C 0.547 175.584 174.990 0.079 0.000 1.260 271 C CA -0.831 58.221 59.018 0.055 0.000 1.656 271 C CB 1.815 29.600 27.740 0.075 0.000 2.174 271 C HN 0.666 nan 8.230 nan 0.000 0.479 272 S N 0.955 116.708 115.700 0.090 0.000 2.488 272 S HA 0.498 4.967 4.470 -0.001 0.000 0.278 272 S C -0.149 174.617 174.600 0.276 0.000 1.259 272 S CA 0.403 58.702 58.200 0.165 0.000 1.061 272 S CB 0.025 63.318 63.200 0.154 0.000 0.910 272 S HN 0.844 nan 8.310 nan 0.000 0.491 273 T N 4.031 118.682 114.554 0.160 0.000 2.883 273 T HA 0.445 4.794 4.350 -0.001 0.000 0.301 273 T C -1.146 173.123 174.700 -0.719 0.000 1.158 273 T CA -0.742 61.282 62.100 -0.126 0.000 1.007 273 T CB 0.883 69.719 68.868 -0.053 0.000 1.186 273 T HN 0.505 nan 8.240 nan 0.000 0.499 274 L N 4.421 124.854 121.223 -1.316 0.000 2.477 274 L HA 0.450 4.789 4.340 -0.001 0.000 0.272 274 L C -0.727 175.886 176.870 -0.428 0.000 1.157 274 L CA 0.262 54.400 54.840 -1.170 0.000 0.889 274 L CB -0.311 41.158 42.059 -0.984 0.000 1.158 274 L HN 0.535 nan 8.230 nan 0.000 0.473 275 L N 6.097 127.178 121.223 -0.236 0.000 2.305 275 L HA 0.303 4.642 4.340 -0.001 0.000 0.281 275 L C 0.462 177.316 176.870 -0.026 0.000 1.085 275 L CA -0.122 54.693 54.840 -0.043 0.000 0.813 275 L CB 0.667 42.789 42.059 0.106 0.000 1.157 275 L HN 0.673 nan 8.230 nan 0.000 0.436 276 E N 2.377 122.566 120.200 -0.019 0.000 3.167 276 E HA 0.288 4.637 4.350 -0.001 0.000 0.210 276 E C 0.812 177.410 176.600 -0.004 0.000 1.004 276 E CA 0.133 56.526 56.400 -0.012 0.000 1.256 276 E CB 0.889 30.573 29.700 -0.026 0.000 1.193 276 E HN 1.022 nan 8.360 nan 0.000 0.448 277 G N 0.800 109.612 108.800 0.020 0.000 2.380 277 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.197 277 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.197 277 G C 0.240 175.129 174.900 -0.018 0.000 1.001 277 G CA -0.764 44.337 45.100 0.001 0.000 0.668 277 G HN 0.248 nan 8.290 nan 0.000 0.483 278 Q N -0.369 119.406 119.800 -0.043 0.000 2.349 278 Q HA 0.474 4.813 4.340 -0.001 0.000 0.287 278 Q C 0.664 176.634 176.000 -0.050 0.000 1.044 278 Q CA 0.564 56.252 55.803 -0.191 0.000 0.918 278 Q CB -0.099 28.468 28.738 -0.285 0.000 1.242 278 Q HN 0.680 nan 8.270 nan 0.000 0.405 279 Y N -0.309 119.937 120.300 -0.091 0.000 4.705 279 Y HA -0.295 4.254 4.550 -0.002 0.000 0.226 279 Y C 1.220 177.136 175.900 0.026 0.000 1.039 279 Y CA 1.119 59.150 58.100 -0.115 0.000 1.968 279 Y CB -2.020 36.171 38.460 -0.448 0.000 1.614 279 Y HN 0.994 nan 8.280 nan 0.000 0.619 280 G N -1.018 107.803 108.800 0.035 0.000 2.147 280 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 280 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.244 280 G C -0.237 174.487 174.900 -0.294 0.000 1.005 280 G CA 0.371 45.392 45.100 -0.131 0.000 0.713 280 G HN 0.785 nan 8.290 nan 0.000 0.515 281 H N -0.432 118.703 119.070 0.110 0.000 2.731 281 H HA 0.785 5.340 4.556 -0.001 0.000 0.368 281 H C 0.283 175.657 175.328 0.077 0.000 1.168 281 H CA -0.153 55.965 56.048 0.117 0.000 1.181 281 H CB 1.778 31.655 29.762 0.191 0.000 1.743 281 H HN 0.559 nan 8.280 nan 0.000 0.547 282 K N 0.042 120.555 120.400 0.190 0.000 2.579 282 K HA 0.550 4.869 4.320 -0.001 0.000 0.284 282 K C -1.353 175.305 176.600 0.096 0.000 0.990 282 K CA -1.061 55.289 56.287 0.106 0.000 0.880 282 K CB 2.284 34.820 32.500 0.059 0.000 1.488 282 K HN 0.629 nan 8.250 nan 0.000 0.425 286 F N 4.686 124.640 119.950 0.008 0.000 2.404 286 F HA 0.831 5.357 4.527 -0.002 0.000 0.339 286 F C 0.469 176.252 175.800 -0.028 0.000 1.105 286 F CA -0.027 57.969 58.000 -0.008 0.000 1.087 286 F CB 1.888 40.873 39.000 -0.026 0.000 1.143 286 F HN 0.448 nan 8.300 nan 0.000 0.491 287 A N 1.700 124.585 122.820 0.109 0.000 2.574 287 A HA 0.687 5.006 4.320 -0.001 0.000 0.297 287 A C -0.549 177.066 177.584 0.051 0.000 1.062 287 A CA -0.516 51.529 52.037 0.013 0.000 0.686 287 A CB 0.907 19.878 19.000 -0.047 0.000 1.285 287 A HN 0.926 nan 8.150 nan 0.000 0.403 288 G N 0.169 108.964 108.800 -0.008 0.000 2.378 288 G HA2 0.552 4.512 3.960 -0.001 0.000 0.255 288 G HA3 0.552 4.512 3.960 -0.001 0.000 0.255 288 G C -0.057 174.897 174.900 0.090 0.000 1.270 288 G CA 0.748 45.869 45.100 0.035 0.000 0.876 288 G HN 1.420 nan 8.290 nan 0.000 0.521 289 T N 2.581 117.208 114.554 0.123 0.000 2.886 289 T HA 0.554 4.903 4.350 -0.001 0.000 0.330 289 T C -3.055 171.732 174.700 0.145 0.000 1.488 289 T CA -1.092 61.113 62.100 0.175 0.000 1.054 289 T CB 2.058 71.109 68.868 0.306 0.000 1.348 289 T HN 0.249 nan 8.240 nan 0.000 0.489 290 P HA 0.386 nan 4.420 nan 0.000 0.264 290 P C -0.958 176.408 177.300 0.109 0.000 1.183 290 P CA -0.027 63.158 63.100 0.143 0.000 0.763 290 P CB 0.125 31.945 31.700 0.200 0.000 0.807 291 L N 1.184 122.460 121.223 0.087 0.000 2.600 291 L HA 0.710 5.049 4.340 -0.001 0.000 0.257 291 L C -1.186 175.723 176.870 0.067 0.000 1.048 291 L CA -1.199 53.687 54.840 0.075 0.000 0.869 291 L CB 0.926 43.032 42.059 0.079 0.000 1.482 291 L HN -0.003 nan 8.230 nan 0.000 0.408 292 V N 1.905 121.855 119.914 0.059 0.000 2.384 292 V HA 0.536 4.655 4.120 -0.001 0.000 0.287 292 V C -0.123 176.000 176.094 0.049 0.000 1.020 292 V CA -0.232 62.096 62.300 0.047 0.000 0.850 292 V CB 1.342 33.185 31.823 0.034 0.000 0.987 292 V HN 0.610 nan 8.190 nan 0.000 0.436 293 I N 4.570 125.163 120.570 0.039 0.000 2.330 293 I HA 0.689 4.858 4.170 -0.001 0.000 0.289 293 I C 0.770 176.872 176.117 -0.025 0.000 1.001 293 I CA 0.125 61.435 61.300 0.018 0.000 1.193 293 I CB 1.458 39.476 38.000 0.030 0.000 1.345 293 I HN 0.759 nan 8.210 nan 0.000 0.461 294 G N 3.047 111.821 108.800 -0.044 0.000 3.176 294 G HA2 0.438 4.397 3.960 -0.001 0.000 0.272 294 G HA3 0.438 4.397 3.960 -0.001 0.000 0.272 294 G C 0.768 175.566 174.900 -0.170 0.000 1.349 294 G CA -0.114 44.933 45.100 -0.088 0.000 0.953 294 G HN 0.595 nan 8.290 nan 0.000 0.559 295 G N -0.269 108.392 108.800 -0.233 0.000 2.470 295 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.220 295 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.220 295 G C 1.098 175.864 174.900 -0.222 0.000 1.121 295 G CA 0.833 45.701 45.100 -0.386 0.000 0.766 295 G HN 0.439 nan 8.290 nan 0.000 0.553 296 N N 0.778 119.453 118.700 -0.041 0.000 2.336 296 N HA 0.182 4.921 4.740 -0.001 0.000 0.189 296 N C 1.475 177.096 175.510 0.186 0.000 1.113 296 N CA 0.884 53.979 53.050 0.074 0.000 0.858 296 N CB 0.928 39.443 38.487 0.047 0.000 0.970 296 N HN 0.459 nan 8.380 nan 0.000 0.471 297 G N 0.469 109.389 108.800 0.199 0.000 2.601 297 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.224 297 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.224 297 G C -0.669 174.300 174.900 0.114 0.000 1.171 297 G CA -0.353 44.821 45.100 0.123 0.000 1.009 297 G HN 0.012 nan 8.290 nan 0.000 0.589 298 V N 3.377 123.422 119.914 0.219 0.000 2.397 298 V HA 0.317 4.437 4.120 -0.001 0.000 0.262 298 V C 0.840 176.988 176.094 0.091 0.000 1.047 298 V CA 0.099 62.490 62.300 0.152 0.000 1.003 298 V CB 0.599 32.512 31.823 0.151 0.000 1.037 298 V HN 0.552 nan 8.190 nan 0.000 0.480 302 V N 3.021 122.944 119.914 0.015 0.000 2.394 302 V HA 0.475 4.594 4.120 -0.001 0.000 0.282 302 V C -0.129 175.969 176.094 0.006 0.000 1.031 302 V CA -0.484 61.827 62.300 0.019 0.000 0.881 302 V CB 1.214 33.039 31.823 0.002 0.000 0.982 302 V HN 0.663 nan 8.190 nan 0.000 0.451 303 I N 4.225 124.812 120.570 0.028 0.000 2.312 303 I HA 0.341 4.510 4.170 -0.001 0.000 0.290 303 I C 0.378 176.489 176.117 -0.010 0.000 1.008 303 I CA -0.153 61.154 61.300 0.011 0.000 1.226 303 I CB 1.211 39.237 38.000 0.043 0.000 1.371 303 I HN 0.684 nan 8.210 nan 0.000 0.468 304 E N 7.783 127.910 120.200 -0.121 0.000 2.130 304 E HA 0.323 4.672 4.350 -0.001 0.000 0.284 304 E C -0.848 175.631 176.600 -0.203 0.000 1.018 304 E CA -0.673 55.531 56.400 -0.327 0.000 0.817 304 E CB 0.856 30.230 29.700 -0.543 0.000 1.078 304 E HN 0.544 nan 8.360 nan 0.000 0.396 305 L N 4.552 125.749 121.223 -0.043 0.000 2.455 305 L HA 0.013 4.353 4.340 -0.001 0.000 0.272 305 L C 0.643 177.514 176.870 0.002 0.000 1.174 305 L CA 0.250 55.074 54.840 -0.026 0.000 0.869 305 L CB 0.493 42.461 42.059 -0.151 0.000 1.130 305 L HN 0.594 nan 8.230 nan 0.000 0.474 306 Q N 4.471 124.299 119.800 0.048 0.000 3.004 306 Q HA 0.238 4.578 4.340 -0.001 0.000 0.256 306 Q C -0.583 175.491 176.000 0.125 0.000 1.387 306 Q CA -0.142 55.692 55.803 0.051 0.000 0.962 306 Q CB -0.012 28.751 28.738 0.041 0.000 1.676 306 Q HN 0.487 nan 8.270 nan 0.000 0.568 307 L N 1.760 123.056 121.223 0.121 0.000 2.467 307 L HA 0.049 4.388 4.340 -0.001 0.000 0.270 307 L C 0.771 177.708 176.870 0.112 0.000 1.205 307 L CA -0.454 54.476 54.840 0.151 0.000 0.828 307 L CB -0.017 42.120 42.059 0.130 0.000 1.101 307 L HN 0.526 nan 8.230 nan 0.000 0.479 308 N N 1.382 120.154 118.700 0.119 0.000 2.405 308 N HA 0.297 5.036 4.740 -0.001 0.000 0.269 308 N C 0.588 176.147 175.510 0.082 0.000 1.249 308 N CA -0.104 52.996 53.050 0.083 0.000 0.974 308 N CB 0.642 39.173 38.487 0.072 0.000 1.204 308 N HN 0.593 nan 8.380 nan 0.000 0.565 309 A N -0.278 122.580 122.820 0.065 0.000 1.908 309 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 309 A C 1.494 179.123 177.584 0.076 0.000 1.181 309 A CA 1.799 53.874 52.037 0.063 0.000 0.627 309 A CB -0.887 18.142 19.000 0.048 0.000 0.818 309 A HN 0.775 nan 8.150 nan 0.000 0.445 310 D N -0.330 120.116 120.400 0.076 0.000 2.097 310 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 310 D C 1.925 178.287 176.300 0.104 0.000 0.989 310 D CA 1.613 55.662 54.000 0.082 0.000 0.827 310 D CB -0.413 40.434 40.800 0.078 0.000 0.966 310 D HN 0.681 nan 8.370 nan 0.000 0.456 311 E N 0.599 120.871 120.200 0.119 0.000 2.106 311 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 311 E C 1.965 178.659 176.600 0.157 0.000 0.984 311 E CA 0.853 57.339 56.400 0.144 0.000 0.806 311 E CB 0.038 29.840 29.700 0.169 0.000 0.750 311 E HN 0.071 nan 8.360 nan 0.000 0.458 312 K N 2.192 122.677 120.400 0.143 0.000 2.057 312 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 312 K C 1.986 178.703 176.600 0.195 0.000 1.049 312 K CA 1.601 57.988 56.287 0.167 0.000 0.931 312 K CB -0.043 32.533 32.500 0.126 0.000 0.714 312 K HN -0.058 nan 8.250 nan 0.000 0.440 313 K N 0.411 120.896 120.400 0.141 0.000 2.044 313 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 313 K C 1.730 178.401 176.600 0.119 0.000 1.049 313 K CA 1.674 58.033 56.287 0.119 0.000 0.927 313 K CB -0.056 32.496 32.500 0.087 0.000 0.713 313 K HN 0.007 nan 8.250 nan 0.000 0.443 314 K N 0.184 120.654 120.400 0.116 0.000 2.057 314 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 314 K C 2.043 178.678 176.600 0.059 0.000 1.049 314 K CA 1.241 57.575 56.287 0.079 0.000 0.931 314 K CB -0.580 31.968 32.500 0.080 0.000 0.714 314 K HN 0.221 nan 8.250 nan 0.000 0.440 315 F N 3.039 122.972 119.950 -0.028 0.000 2.069 315 F HA -0.257 4.269 4.527 -0.002 0.000 0.298 315 F C 1.684 177.435 175.800 -0.082 0.000 1.113 315 F CA 1.858 59.797 58.000 -0.101 0.000 1.214 315 F CB -0.143 38.773 39.000 -0.141 0.000 0.978 315 F HN 0.063 nan 8.300 nan 0.000 0.474 316 D N 0.146 120.699 120.400 0.254 0.000 2.182 316 D HA -0.194 4.445 4.640 -0.001 0.000 0.201 316 D C 2.096 178.432 176.300 0.060 0.000 0.986 316 D CA 1.602 55.741 54.000 0.231 0.000 0.847 316 D CB -0.469 40.504 40.800 0.289 0.000 0.942 316 D HN 0.500 nan 8.370 nan 0.000 0.467 317 E N 0.219 120.430 120.200 0.018 0.000 2.106 317 E HA -0.056 4.293 4.350 -0.001 0.000 0.192 317 E C 2.086 178.636 176.600 -0.084 0.000 0.984 317 E CA 0.896 57.285 56.400 -0.017 0.000 0.806 317 E CB 0.011 29.709 29.700 -0.005 0.000 0.750 317 E HN 0.227 nan 8.360 nan 0.000 0.458 318 A N 0.670 123.390 122.820 -0.168 0.000 1.873 318 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 318 A C 2.446 179.881 177.584 -0.249 0.000 1.186 318 A CA 0.925 52.823 52.037 -0.232 0.000 0.616 318 A CB -0.618 18.175 19.000 -0.344 0.000 0.823 318 A HN 0.122 nan 8.150 nan 0.000 0.442 319 V N -0.012 119.700 119.914 -0.336 0.000 2.392 319 V HA -0.266 3.853 4.120 -0.001 0.000 0.249 319 V C 3.013 179.043 176.094 -0.106 0.000 1.059 319 V CA 1.915 64.049 62.300 -0.276 0.000 1.051 319 V CB -1.039 30.530 31.823 -0.423 0.000 0.658 319 V HN 0.616 nan 8.190 nan 0.000 0.455 320 A N -0.070 122.716 122.820 -0.057 0.000 1.930 320 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 320 A C 2.178 179.745 177.584 -0.028 0.000 1.175 320 A CA 1.907 53.938 52.037 -0.010 0.000 0.627 320 A CB -0.427 18.581 19.000 0.013 0.000 0.815 320 A HN 0.602 nan 8.150 nan 0.000 0.443 321 E N -0.051 120.116 120.200 -0.055 0.000 2.077 321 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 321 E C 1.912 178.480 176.600 -0.053 0.000 0.989 321 E CA 2.114 58.480 56.400 -0.056 0.000 0.800 321 E CB -0.609 29.047 29.700 -0.074 0.000 0.746 321 E HN 0.482 nan 8.360 nan 0.000 0.452 322 T N -0.379 114.138 114.554 -0.062 0.000 2.708 322 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 322 T C 2.074 176.765 174.700 -0.016 0.000 1.037 322 T CA 1.357 63.432 62.100 -0.042 0.000 1.146 322 T CB -0.492 68.347 68.868 -0.047 0.000 0.865 322 T HN 0.087 nan 8.240 nan 0.000 0.435 323 S N 0.511 116.207 115.700 -0.008 0.000 2.370 323 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 323 S C 2.148 176.752 174.600 0.007 0.000 1.033 323 S CA 1.180 59.389 58.200 0.014 0.000 1.011 323 S CB -0.247 62.971 63.200 0.030 0.000 0.852 323 S HN 0.445 nan 8.310 nan 0.000 0.457 324 R N 0.625 121.123 120.500 -0.004 0.000 2.083 324 R HA -0.028 4.311 4.340 -0.001 0.000 0.237 324 R C 2.276 178.569 176.300 -0.011 0.000 1.137 324 R CA 1.638 57.734 56.100 -0.008 0.000 0.951 324 R CB -0.288 30.003 30.300 -0.015 0.000 0.851 324 R HN 0.387 nan 8.270 nan 0.000 0.434 325 M N 0.240 119.829 119.600 -0.019 0.000 2.296 325 M HA -0.121 4.358 4.480 -0.001 0.000 0.265 325 M C 2.304 178.597 176.300 -0.011 0.000 1.064 325 M CA 1.393 56.680 55.300 -0.022 0.000 1.109 325 M CB -0.115 32.465 32.600 -0.033 0.000 1.396 325 M HN 0.127 nan 8.290 nan 0.000 0.430 326 K N 0.849 121.248 120.400 -0.001 0.000 2.097 326 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 326 K C 1.912 178.519 176.600 0.010 0.000 1.049 326 K CA 1.471 57.763 56.287 0.010 0.000 0.933 326 K CB -0.061 32.452 32.500 0.022 0.000 0.717 326 K HN 0.279 nan 8.250 nan 0.000 0.442 327 A N 0.844 123.668 122.820 0.008 0.000 2.019 327 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 327 A C 1.734 179.319 177.584 0.002 0.000 1.164 327 A CA 0.982 53.023 52.037 0.007 0.000 0.644 327 A CB -0.483 18.521 19.000 0.006 0.000 0.805 327 A HN 0.320 nan 8.150 nan 0.000 0.449 328 L N 0.899 122.119 121.223 -0.004 0.000 2.711 328 L HA 0.114 4.453 4.340 -0.001 0.000 0.242 328 L C 0.866 177.733 176.870 -0.005 0.000 1.153 328 L CA 0.190 55.025 54.840 -0.008 0.000 0.898 328 L CB -1.415 40.634 42.059 -0.017 0.000 1.044 328 L HN 0.660 nan 8.230 nan 0.000 0.437 329 I N 0.000 120.571 120.570 0.002 0.000 2.984 329 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 329 I CA 0.000 61.306 61.300 0.010 0.000 1.566 329 I CB 0.000 38.006 38.000 0.010 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494