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 3lk4_1_4 DATA FIRST_RESID 8 DATA SEQUENCE VSDEEKVRIA AKFITHAPPG EFNEVFNDVR LLLNNDNLLR EGAAHAFAQY DATA SEQUENCE NMDQFTPVKI EGYDDQVLIT EHGDLGNGRF LDPRNKISFK FDHLRKEASD DATA SEQUENCE PQPEDTESAL KQWRDACDSA LRAYVKDHYP NGFCTVYGKS IDGQQTIIAC DATA SEQUENCE IESHQFQPKN FWNGRWRSEW KFTITPPTAQ VAAVLKIQVH YYEDGNVQLV DATA SEQUENCE SHKDIQDSVQ VSSDVQTAKE FIKIIENAEN EYQTAISENY QTMSDTTFKA DATA SEQUENCE LRRQLPVTRT KIDWNKILS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.081 176.094 -0.021 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 8 V CB 0.000 31.809 31.823 -0.022 0.000 1.184 9 S N 1.206 116.892 115.700 -0.024 0.000 2.652 9 S HA 0.401 4.871 4.470 0.000 0.000 0.270 9 S C 0.580 175.164 174.600 -0.027 0.000 1.243 9 S CA -0.209 57.977 58.200 -0.023 0.000 0.999 9 S CB 1.481 64.668 63.200 -0.022 0.000 0.973 9 S HN 0.702 nan 8.310 nan 0.000 0.544 10 D N 0.896 121.282 120.400 -0.023 0.000 2.144 10 D HA -0.071 4.569 4.640 0.000 0.000 0.199 10 D C 1.794 178.076 176.300 -0.029 0.000 0.984 10 D CA 1.467 55.452 54.000 -0.024 0.000 0.834 10 D CB -0.200 40.589 40.800 -0.018 0.000 0.955 10 D HN 0.779 nan 8.370 nan 0.000 0.465 11 E N 0.077 120.261 120.200 -0.027 0.000 2.072 11 E HA -0.189 4.162 4.350 0.000 0.000 0.191 11 E C 1.861 178.437 176.600 -0.041 0.000 0.985 11 E CA 0.867 57.249 56.400 -0.030 0.000 0.801 11 E CB 0.057 29.742 29.700 -0.026 0.000 0.750 11 E HN 0.148 nan 8.360 nan 0.000 0.452 12 E N 1.483 121.657 120.200 -0.044 0.000 2.106 12 E HA -0.151 4.199 4.350 0.000 0.000 0.192 12 E C 1.631 178.185 176.600 -0.077 0.000 0.984 12 E CA 1.273 57.639 56.400 -0.057 0.000 0.806 12 E CB 0.102 29.773 29.700 -0.049 0.000 0.750 12 E HN 0.062 nan 8.360 nan 0.000 0.458 13 K N -0.305 120.056 120.400 -0.066 0.000 2.026 13 K HA -0.087 4.233 4.320 0.000 0.000 0.208 13 K C 2.142 178.684 176.600 -0.096 0.000 1.048 13 K CA 1.344 57.584 56.287 -0.078 0.000 0.929 13 K CB -0.341 32.127 32.500 -0.053 0.000 0.713 13 K HN 0.085 nan 8.250 nan 0.000 0.439 14 V N 1.666 121.536 119.914 -0.073 0.000 2.667 14 V HA -0.172 3.948 4.120 0.000 0.000 0.252 14 V C 2.388 178.432 176.094 -0.084 0.000 1.065 14 V CA 1.280 63.537 62.300 -0.071 0.000 1.083 14 V CB -0.345 31.454 31.823 -0.040 0.000 0.692 14 V HN 0.266 nan 8.190 nan 0.000 0.468 15 R N -0.100 120.352 120.500 -0.081 0.000 2.073 15 R HA -0.148 4.192 4.340 0.000 0.000 0.234 15 R C 2.207 178.409 176.300 -0.163 0.000 1.134 15 R CA 2.327 58.375 56.100 -0.086 0.000 0.952 15 R CB -0.397 29.857 30.300 -0.077 0.000 0.850 15 R HN 0.535 nan 8.270 nan 0.000 0.433 16 I N 0.855 121.286 120.570 -0.232 0.000 2.226 16 I HA -0.260 3.910 4.170 0.000 0.000 0.245 16 I C 2.630 178.416 176.117 -0.552 0.000 1.100 16 I CA 1.329 62.362 61.300 -0.444 0.000 1.374 16 I CB -0.409 37.319 38.000 -0.454 0.000 1.057 16 I HN 0.315 nan 8.210 nan 0.000 0.413 17 A N 0.775 123.410 122.820 -0.308 0.000 1.883 17 A HA -0.205 4.115 4.320 0.000 0.000 0.217 17 A C 2.557 180.052 177.584 -0.149 0.000 1.186 17 A CA 2.013 53.942 52.037 -0.179 0.000 0.624 17 A CB -0.931 18.001 19.000 -0.113 0.000 0.822 17 A HN 0.437 nan 8.150 nan 0.000 0.444 18 A N -0.176 122.545 122.820 -0.166 0.000 1.877 18 A HA -0.201 4.120 4.320 0.000 0.000 0.216 18 A C 2.146 179.632 177.584 -0.164 0.000 1.186 18 A CA 2.139 54.067 52.037 -0.182 0.000 0.620 18 A CB -0.530 18.392 19.000 -0.130 0.000 0.822 18 A HN 0.592 nan 8.150 nan 0.000 0.443 19 K N -1.446 118.841 120.400 -0.188 0.000 2.032 19 K HA -0.192 4.129 4.320 0.000 0.000 0.209 19 K C 1.735 178.238 176.600 -0.162 0.000 1.048 19 K CA 1.874 58.014 56.287 -0.245 0.000 0.927 19 K CB -0.376 31.998 32.500 -0.210 0.000 0.712 19 K HN 0.308 nan 8.250 nan 0.000 0.441 20 F N 1.536 121.422 119.950 -0.107 0.000 2.069 20 F HA -0.170 4.357 4.527 0.001 0.000 0.298 20 F C 2.261 178.004 175.800 -0.095 0.000 1.113 20 F CA 0.909 58.876 58.000 -0.056 0.000 1.214 20 F CB -0.826 38.134 39.000 -0.067 0.000 0.978 20 F HN 0.029 nan 8.300 nan 0.000 0.474 21 I N -0.092 120.517 120.570 0.065 0.000 2.264 21 I HA -0.321 3.849 4.170 0.000 0.000 0.248 21 I C 2.320 178.446 176.117 0.016 0.000 1.111 21 I CA 1.979 63.250 61.300 -0.048 0.000 1.382 21 I CB -0.764 37.206 38.000 -0.049 0.000 1.060 21 I HN 0.226 nan 8.210 nan 0.000 0.418 22 T N -3.512 111.041 114.554 -0.001 0.000 3.118 22 T HA -0.104 4.246 4.350 0.000 0.000 0.260 22 T C 1.176 175.991 174.700 0.192 0.000 1.139 22 T CA 0.884 63.050 62.100 0.110 0.000 1.085 22 T CB -0.573 68.257 68.868 -0.063 0.000 0.934 22 T HN 0.493 nan 8.240 nan 0.000 0.518 23 H N 0.584 119.777 119.070 0.205 0.000 2.542 23 H HA 0.646 5.202 4.556 0.000 0.000 0.283 23 H C 1.060 176.466 175.328 0.129 0.000 1.059 23 H CA -0.644 55.504 56.048 0.167 0.000 1.162 23 H CB 0.259 30.101 29.762 0.133 0.000 1.539 23 H HN 0.471 nan 8.280 nan 0.000 0.543 24 A N 2.897 125.858 122.820 0.236 0.000 2.540 24 A HA 0.102 4.422 4.320 0.000 0.000 0.239 24 A C -1.910 175.825 177.584 0.253 0.000 1.061 24 A CA -0.979 51.130 52.037 0.120 0.000 0.758 24 A CB 0.076 19.030 19.000 -0.076 0.000 0.991 24 A HN 0.163 nan 8.150 nan 0.000 0.502 25 P HA 0.281 nan 4.420 nan 0.000 0.274 25 P C -2.754 174.667 177.300 0.201 0.000 1.256 25 P CA -1.598 61.568 63.100 0.109 0.000 0.795 25 P CB -0.568 31.099 31.700 -0.056 0.000 1.038 26 P HA 0.094 nan 4.420 nan 0.000 0.268 26 P C 1.006 178.224 177.300 -0.138 0.000 1.204 26 P CA 1.078 64.309 63.100 0.219 0.000 0.768 26 P CB -0.152 31.790 31.700 0.403 0.000 0.842 27 G N 2.585 111.028 108.800 -0.596 0.000 2.184 27 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 27 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 27 G C 0.393 175.037 174.900 -0.427 0.000 0.975 27 G CA 0.091 44.431 45.100 -1.268 0.000 0.642 27 G HN 0.610 nan 8.290 nan 0.000 0.536 28 E N -1.009 119.105 120.200 -0.143 0.000 2.734 28 E HA 0.363 4.713 4.350 0.000 0.000 0.211 28 E C 1.252 177.825 176.600 -0.045 0.000 0.991 28 E CA -0.692 55.661 56.400 -0.077 0.000 1.065 28 E CB 0.166 29.816 29.700 -0.082 0.000 1.047 28 E HN 0.396 nan 8.360 nan 0.000 0.470 29 F N 2.238 122.102 119.950 -0.143 0.000 2.095 29 F HA -0.246 4.281 4.527 0.001 0.000 0.298 29 F C 1.607 177.349 175.800 -0.097 0.000 1.104 29 F CA 1.748 59.605 58.000 -0.238 0.000 1.232 29 F CB 0.126 38.908 39.000 -0.363 0.000 0.987 29 F HN 0.027 nan 8.300 nan 0.000 0.475 30 N N 0.589 119.322 118.700 0.055 0.000 2.120 30 N HA -0.153 4.587 4.740 0.000 0.000 0.188 30 N C 1.640 177.140 175.510 -0.017 0.000 1.024 30 N CA 1.591 54.666 53.050 0.041 0.000 0.852 30 N CB -0.524 38.011 38.487 0.080 0.000 1.003 30 N HN 0.336 nan 8.380 nan 0.000 0.424 31 E N 0.238 120.407 120.200 -0.053 0.000 2.051 31 E HA -0.044 4.307 4.350 0.000 0.000 0.192 31 E C 2.084 178.614 176.600 -0.116 0.000 0.991 31 E CA 0.478 56.840 56.400 -0.064 0.000 0.799 31 E CB -0.414 29.249 29.700 -0.063 0.000 0.748 31 E HN 0.055 nan 8.360 nan 0.000 0.449 32 V N 0.650 120.456 119.914 -0.180 0.000 2.307 32 V HA -0.217 3.903 4.120 0.000 0.000 0.245 32 V C 1.983 177.935 176.094 -0.236 0.000 1.045 32 V CA 1.718 63.886 62.300 -0.220 0.000 1.024 32 V CB -0.518 31.156 31.823 -0.247 0.000 0.651 32 V HN 0.236 nan 8.190 nan 0.000 0.449 33 F N 1.857 121.513 119.950 -0.490 0.000 2.091 33 F HA -0.237 4.290 4.527 0.000 0.000 0.299 33 F C 2.364 178.055 175.800 -0.182 0.000 1.103 33 F CA 2.128 59.887 58.000 -0.402 0.000 1.228 33 F CB -0.426 38.261 39.000 -0.522 0.000 0.984 33 F HN 0.181 nan 8.300 nan 0.000 0.477 34 N N 0.703 119.314 118.700 -0.148 0.000 2.120 34 N HA -0.175 4.565 4.740 0.000 0.000 0.188 34 N C 1.483 176.863 175.510 -0.215 0.000 1.024 34 N CA 1.579 54.523 53.050 -0.178 0.000 0.852 34 N CB -0.667 37.807 38.487 -0.023 0.000 1.003 34 N HN 0.364 nan 8.380 nan 0.000 0.424 35 D N 0.671 120.966 120.400 -0.174 0.000 2.092 35 D HA -0.105 4.535 4.640 0.000 0.000 0.193 35 D C 2.144 178.346 176.300 -0.163 0.000 0.994 35 D CA 0.749 54.660 54.000 -0.148 0.000 0.828 35 D CB -0.511 40.204 40.800 -0.142 0.000 0.963 35 D HN -0.002 nan 8.370 nan 0.000 0.450 36 V N 1.018 120.814 119.914 -0.197 0.000 2.332 36 V HA -0.228 3.892 4.120 0.000 0.000 0.248 36 V C 2.578 178.533 176.094 -0.232 0.000 1.055 36 V CA 1.635 63.842 62.300 -0.154 0.000 1.038 36 V CB -0.475 31.268 31.823 -0.134 0.000 0.651 36 V HN 0.174 nan 8.190 nan 0.000 0.450 37 R N -0.119 120.128 120.500 -0.421 0.000 2.091 37 R HA -0.142 4.198 4.340 0.000 0.000 0.238 37 R C 2.235 178.416 176.300 -0.198 0.000 1.136 37 R CA 1.668 57.535 56.100 -0.388 0.000 0.959 37 R CB -0.243 29.709 30.300 -0.580 0.000 0.856 37 R HN 0.467 nan 8.270 nan 0.000 0.437 38 L N 0.510 121.635 121.223 -0.164 0.000 2.156 38 L HA -0.127 4.213 4.340 0.000 0.000 0.208 38 L C 2.386 179.213 176.870 -0.071 0.000 1.095 38 L CA 0.732 55.514 54.840 -0.096 0.000 0.770 38 L CB -0.276 41.735 42.059 -0.079 0.000 0.914 38 L HN 0.242 nan 8.230 nan 0.000 0.439 39 L N -0.712 120.468 121.223 -0.072 0.000 2.056 39 L HA -0.209 4.131 4.340 0.000 0.000 0.207 39 L C 2.479 179.328 176.870 -0.036 0.000 1.078 39 L CA 0.786 55.602 54.840 -0.039 0.000 0.749 39 L CB -0.363 41.688 42.059 -0.013 0.000 0.901 39 L HN 0.207 nan 8.230 nan 0.000 0.433 40 L N 0.309 121.500 121.223 -0.053 0.000 2.093 40 L HA -0.112 4.228 4.340 0.000 0.000 0.208 40 L C 1.086 177.930 176.870 -0.042 0.000 1.085 40 L CA 1.098 55.909 54.840 -0.049 0.000 0.755 40 L CB -0.553 41.467 42.059 -0.065 0.000 0.904 40 L HN 0.430 nan 8.230 nan 0.000 0.435 41 N N 1.209 119.879 118.700 -0.049 0.000 2.725 41 N HA -0.278 4.462 4.740 0.000 0.000 0.251 41 N C -0.696 174.799 175.510 -0.025 0.000 1.031 41 N CA 0.909 53.937 53.050 -0.036 0.000 0.720 41 N CB -1.551 36.920 38.487 -0.027 0.000 0.930 41 N HN 0.598 nan 8.380 nan 0.000 0.543 42 N N 0.234 118.919 118.700 -0.025 0.000 2.976 42 N HA 0.133 4.873 4.740 0.000 0.000 0.220 42 N C -0.292 175.217 175.510 -0.001 0.000 1.428 42 N CA -0.381 52.662 53.050 -0.012 0.000 0.748 42 N CB 0.549 39.028 38.487 -0.012 0.000 1.484 42 N HN 0.005 nan 8.380 nan 0.000 0.578 43 D N 0.995 121.400 120.400 0.009 0.000 2.149 43 D HA -0.100 4.540 4.640 0.000 0.000 0.198 43 D C 1.199 177.527 176.300 0.047 0.000 0.990 43 D CA 1.303 55.323 54.000 0.034 0.000 0.839 43 D CB 0.251 41.076 40.800 0.042 0.000 0.948 43 D HN 0.624 nan 8.370 nan 0.000 0.460 44 N N -0.106 118.614 118.700 0.033 0.000 2.084 44 N HA -0.137 4.603 4.740 0.000 0.000 0.190 44 N C 1.725 177.255 175.510 0.033 0.000 1.030 44 N CA 0.440 53.511 53.050 0.035 0.000 0.849 44 N CB -0.102 38.399 38.487 0.024 0.000 1.012 44 N HN 0.027 nan 8.380 nan 0.000 0.423 45 L N 0.942 122.177 121.223 0.020 0.000 2.042 45 L HA -0.072 4.268 4.340 0.000 0.000 0.210 45 L C 1.940 178.820 176.870 0.017 0.000 1.076 45 L CA 1.325 56.172 54.840 0.012 0.000 0.749 45 L CB -0.720 41.338 42.059 -0.003 0.000 0.893 45 L HN 0.188 nan 8.230 nan 0.000 0.432 46 L N -0.327 120.910 121.223 0.023 0.000 2.017 46 L HA -0.204 4.136 4.340 0.000 0.000 0.208 46 L C 2.755 179.673 176.870 0.081 0.000 1.073 46 L CA 2.021 56.882 54.840 0.037 0.000 0.745 46 L CB -0.723 41.365 42.059 0.048 0.000 0.894 46 L HN 0.329 nan 8.230 nan 0.000 0.432 47 R N -0.018 120.550 120.500 0.113 0.000 2.083 47 R HA -0.201 4.140 4.340 0.000 0.000 0.237 47 R C 2.331 178.690 176.300 0.099 0.000 1.137 47 R CA 1.936 58.122 56.100 0.143 0.000 0.951 47 R CB -0.577 29.796 30.300 0.121 0.000 0.851 47 R HN 0.622 nan 8.270 nan 0.000 0.434 48 E N -0.989 119.251 120.200 0.066 0.000 2.299 48 E HA -0.036 4.314 4.350 0.000 0.000 0.193 48 E C 1.165 177.795 176.600 0.050 0.000 0.998 48 E CA 1.351 57.783 56.400 0.053 0.000 0.851 48 E CB 0.094 29.817 29.700 0.038 0.000 0.795 48 E HN 0.461 nan 8.360 nan 0.000 0.492 49 G N -0.161 108.662 108.800 0.038 0.000 3.062 49 G HA2 0.351 4.311 3.960 0.000 0.000 0.228 49 G HA3 0.351 4.311 3.960 0.000 0.000 0.228 49 G C 0.956 175.887 174.900 0.052 0.000 1.094 49 G CA 0.383 45.510 45.100 0.044 0.000 0.782 49 G HN 0.303 nan 8.290 nan 0.000 0.541 50 A N -0.144 122.644 122.820 -0.052 0.000 2.624 50 A HA 0.740 5.060 4.320 0.000 0.000 0.287 50 A C 1.893 179.159 177.584 -0.530 0.000 1.087 50 A CA 1.076 52.924 52.037 -0.315 0.000 0.964 50 A CB 0.045 18.887 19.000 -0.264 0.000 1.231 50 A HN 0.437 nan 8.150 nan 0.000 0.551 51 A N 0.923 123.627 122.820 -0.194 0.000 1.908 51 A HA -0.210 4.110 4.320 0.000 0.000 0.218 51 A C 2.000 179.464 177.584 -0.199 0.000 1.181 51 A CA 1.838 53.821 52.037 -0.089 0.000 0.627 51 A CB -1.044 18.012 19.000 0.094 0.000 0.818 51 A HN 0.865 nan 8.150 nan 0.000 0.445 52 H N -1.112 117.877 119.070 -0.134 0.000 2.456 52 H HA 0.081 4.638 4.556 0.000 0.000 0.296 52 H C 2.006 177.234 175.328 -0.165 0.000 1.079 52 H CA 1.355 57.335 56.048 -0.113 0.000 1.322 52 H CB -0.784 28.926 29.762 -0.085 0.000 1.388 52 H HN 0.407 nan 8.280 nan 0.000 0.538 53 A N 1.159 123.423 122.820 -0.928 0.000 1.972 53 A HA -0.080 4.240 4.320 0.000 0.000 0.219 53 A C 1.956 179.393 177.584 -0.245 0.000 1.169 53 A CA 1.193 52.851 52.037 -0.632 0.000 0.635 53 A CB -0.896 17.672 19.000 -0.720 0.000 0.810 53 A HN 0.291 nan 8.150 nan 0.000 0.446 54 F N 0.129 120.062 119.950 -0.029 0.000 2.128 54 F HA 0.053 4.580 4.527 0.000 0.000 0.295 54 F C 2.798 178.517 175.800 -0.134 0.000 1.100 54 F CA 0.525 58.510 58.000 -0.026 0.000 1.260 54 F CB -1.145 37.835 39.000 -0.034 0.000 1.009 54 F HN 0.225 nan 8.300 nan 0.000 0.476 55 A N -0.188 122.490 122.820 -0.237 0.000 1.883 55 A HA -0.276 4.045 4.320 0.000 0.000 0.217 55 A C 2.246 179.790 177.584 -0.067 0.000 1.186 55 A CA 1.905 53.578 52.037 -0.607 0.000 0.624 55 A CB -1.131 17.512 19.000 -0.595 0.000 0.822 55 A HN 0.469 nan 8.150 nan 0.000 0.444 56 Q N -1.869 117.934 119.800 0.005 0.000 2.077 56 Q HA -0.270 4.071 4.340 0.000 0.000 0.206 56 Q C 1.978 178.044 176.000 0.110 0.000 0.989 56 Q CA 2.314 58.160 55.803 0.070 0.000 0.853 56 Q CB -0.367 28.427 28.738 0.094 0.000 0.907 56 Q HN 0.781 nan 8.270 nan 0.000 0.418 57 Y N 1.303 121.625 120.300 0.037 0.000 2.097 57 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 57 Y C 1.950 177.885 175.900 0.059 0.000 1.152 57 Y CA 2.117 60.261 58.100 0.074 0.000 1.136 57 Y CB -0.313 38.237 38.460 0.150 0.000 0.975 57 Y HN 0.246 nan 8.280 nan 0.000 0.498 58 N N 0.135 118.937 118.700 0.169 0.000 2.104 58 N HA -0.216 4.525 4.740 0.000 0.000 0.190 58 N C 1.849 177.370 175.510 0.018 0.000 1.024 58 N CA 2.160 55.271 53.050 0.102 0.000 0.853 58 N CB -0.481 38.191 38.487 0.307 0.000 1.008 58 N HN 0.489 nan 8.380 nan 0.000 0.424 59 M N 0.156 119.793 119.600 0.061 0.000 2.254 59 M HA -0.076 4.405 4.480 0.000 0.000 0.265 59 M C 1.490 177.870 176.300 0.133 0.000 1.066 59 M CA 0.946 56.305 55.300 0.098 0.000 1.123 59 M CB -0.107 32.568 32.600 0.124 0.000 1.388 59 M HN 0.014 nan 8.290 nan 0.000 0.425 60 D N 0.107 120.504 120.400 -0.005 0.000 2.224 60 D HA -0.121 4.519 4.640 0.000 0.000 0.205 60 D C 1.692 177.843 176.300 -0.249 0.000 0.965 60 D CA 1.042 54.977 54.000 -0.108 0.000 0.852 60 D CB 0.249 40.978 40.800 -0.119 0.000 0.947 60 D HN 0.325 nan 8.370 nan 0.000 0.494 61 Q N -0.450 119.209 119.800 -0.234 0.000 2.319 61 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 61 Q C 0.298 176.312 176.000 0.024 0.000 0.896 61 Q CA -0.262 55.397 55.803 -0.241 0.000 0.942 61 Q CB 0.316 28.812 28.738 -0.404 0.000 1.083 61 Q HN 0.439 nan 8.270 nan 0.000 0.510 62 F N 1.339 121.260 119.950 -0.048 0.000 3.027 62 F HA -0.235 4.292 4.527 0.000 0.000 0.276 62 F C -0.120 175.682 175.800 0.004 0.000 0.967 62 F CA -0.095 57.910 58.000 0.008 0.000 0.929 62 F CB -1.865 37.183 39.000 0.080 0.000 0.873 62 F HN -0.114 nan 8.300 nan 0.000 0.787 63 T N 3.010 117.633 114.554 0.115 0.000 2.792 63 T HA 0.072 4.422 4.350 0.000 0.000 0.286 63 T C -1.693 172.998 174.700 -0.014 0.000 0.970 63 T CA -0.485 61.649 62.100 0.056 0.000 1.187 63 T CB 0.582 69.463 68.868 0.023 0.000 0.915 63 T HN 0.113 nan 8.240 nan 0.000 0.529 64 P HA 0.398 nan 4.420 nan 0.000 0.284 64 P C -0.771 176.420 177.300 -0.182 0.000 1.253 64 P CA -0.442 62.568 63.100 -0.150 0.000 0.800 64 P CB 1.270 32.825 31.700 -0.241 0.000 0.961 65 V N 2.996 122.757 119.914 -0.255 0.000 2.789 65 V HA 0.457 4.578 4.120 0.000 0.000 0.311 65 V C -0.531 175.407 176.094 -0.260 0.000 1.073 65 V CA -1.049 61.145 62.300 -0.177 0.000 0.921 65 V CB 2.314 34.093 31.823 -0.073 0.000 1.009 65 V HN 0.429 nan 8.190 nan 0.000 0.426 66 K N 6.048 126.344 120.400 -0.174 0.000 2.201 66 K HA 0.570 4.890 4.320 0.000 0.000 0.278 66 K C -0.951 175.559 176.600 -0.150 0.000 1.027 66 K CA -0.096 56.096 56.287 -0.158 0.000 0.909 66 K CB 0.793 33.244 32.500 -0.081 0.000 1.062 66 K HN 0.632 nan 8.250 nan 0.000 0.465 67 I N 3.670 124.142 120.570 -0.164 0.000 2.377 67 I HA 0.181 4.351 4.170 0.000 0.000 0.293 67 I C 0.240 176.385 176.117 0.047 0.000 0.987 67 I CA -1.005 60.224 61.300 -0.119 0.000 1.185 67 I CB 1.664 39.504 38.000 -0.267 0.000 1.341 67 I HN 0.716 nan 8.210 nan 0.000 0.455 68 E N 5.113 125.346 120.200 0.055 0.000 2.417 68 E HA 0.191 4.542 4.350 0.000 0.000 0.261 68 E C 1.012 177.661 176.600 0.082 0.000 1.000 68 E CA 0.892 57.325 56.400 0.056 0.000 0.919 68 E CB 0.358 30.079 29.700 0.036 0.000 0.955 68 E HN 0.895 nan 8.360 nan 0.000 0.455 69 G N 3.551 112.342 108.800 -0.014 0.000 2.194 69 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 69 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 69 G C -0.673 173.980 174.900 -0.412 0.000 0.987 69 G CA 0.208 45.186 45.100 -0.204 0.000 0.635 69 G HN 0.514 nan 8.290 nan 0.000 0.520 70 Y N 1.483 121.759 120.300 -0.040 0.000 2.361 70 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 70 Y C 0.031 175.908 175.900 -0.038 0.000 0.965 70 Y CA -1.327 56.749 58.100 -0.040 0.000 1.091 70 Y CB 1.407 39.832 38.460 -0.057 0.000 1.182 70 Y HN -0.012 nan 8.280 nan 0.000 0.450 71 D N 2.423 122.881 120.400 0.096 0.000 2.360 71 D HA 0.112 4.752 4.640 0.000 0.000 0.242 71 D C -0.098 176.253 176.300 0.085 0.000 1.184 71 D CA 0.678 54.720 54.000 0.070 0.000 0.930 71 D CB 0.374 41.202 40.800 0.047 0.000 1.161 71 D HN 0.520 nan 8.370 nan 0.000 0.447 72 D N -0.343 120.115 120.400 0.098 0.000 11.016 72 D HA -0.182 4.459 4.640 0.000 0.000 0.364 72 D C -0.554 175.767 176.300 0.035 0.000 3.104 72 D CA 0.739 54.827 54.000 0.147 0.000 2.596 72 D CB 0.267 41.154 40.800 0.146 0.000 1.138 72 D HN 0.386 nan 8.370 nan 0.000 0.943 73 Q N -1.145 118.622 119.800 -0.055 0.000 2.576 73 Q HA 0.791 5.132 4.340 0.000 0.000 0.249 73 Q C -0.587 175.267 176.000 -0.244 0.000 1.041 73 Q CA -0.975 54.635 55.803 -0.322 0.000 0.928 73 Q CB 2.299 30.562 28.738 -0.791 0.000 1.302 73 Q HN 0.324 nan 8.270 nan 0.000 0.504 74 V N 0.805 120.546 119.914 -0.290 0.000 2.876 74 V HA 0.483 4.603 4.120 0.000 0.000 0.312 74 V C -1.539 174.460 176.094 -0.158 0.000 1.085 74 V CA -0.816 61.379 62.300 -0.175 0.000 0.945 74 V CB 1.791 33.525 31.823 -0.150 0.000 1.017 74 V HN 0.559 nan 8.190 nan 0.000 0.428 75 L N 5.705 126.879 121.223 -0.080 0.000 2.305 75 L HA 0.454 4.794 4.340 0.000 0.000 0.281 75 L C -0.485 176.330 176.870 -0.092 0.000 1.085 75 L CA -0.622 54.173 54.840 -0.075 0.000 0.813 75 L CB 1.372 43.386 42.059 -0.075 0.000 1.157 75 L HN 0.489 nan 8.230 nan 0.000 0.436 76 I N 3.187 123.618 120.570 -0.231 0.000 2.421 76 I HA 0.149 4.320 4.170 0.000 0.000 0.291 76 I C 0.702 176.712 176.117 -0.178 0.000 1.089 76 I CA 0.590 61.615 61.300 -0.457 0.000 1.354 76 I CB 0.653 38.126 38.000 -0.879 0.000 1.413 76 I HN 0.675 nan 8.210 nan 0.000 0.513 77 T N 1.222 115.753 114.554 -0.038 0.000 2.841 77 T HA 0.416 4.766 4.350 0.000 0.000 0.296 77 T C 0.847 175.574 174.700 0.046 0.000 1.166 77 T CA -0.581 61.529 62.100 0.016 0.000 1.007 77 T CB 1.224 70.025 68.868 -0.112 0.000 1.253 77 T HN 0.603 nan 8.240 nan 0.000 0.511 78 E N 0.034 120.149 120.200 -0.141 0.000 2.204 78 E HA -0.229 4.121 4.350 0.000 0.000 0.195 78 E C 1.277 177.679 176.600 -0.329 0.000 0.990 78 E CA 1.297 57.568 56.400 -0.215 0.000 0.821 78 E CB -0.518 28.984 29.700 -0.330 0.000 0.750 78 E HN 0.710 nan 8.360 nan 0.000 0.477 79 H N 0.177 119.066 119.070 -0.303 0.000 2.524 79 H HA 0.087 4.643 4.556 0.000 0.000 0.282 79 H C 1.930 176.887 175.328 -0.618 0.000 1.016 79 H CA 1.214 56.886 56.048 -0.626 0.000 1.270 79 H CB 0.227 29.276 29.762 -1.188 0.000 1.394 79 H HN 0.434 nan 8.280 nan 0.000 0.568 80 G N 0.077 108.772 108.800 -0.175 0.000 3.159 80 G HA2 -0.095 3.865 3.960 0.000 0.000 0.232 80 G HA3 -0.095 3.865 3.960 0.000 0.000 0.232 80 G C 0.146 175.056 174.900 0.017 0.000 1.116 80 G CA -0.213 44.993 45.100 0.177 0.000 0.767 80 G HN 0.124 nan 8.290 nan 0.000 0.547 81 D N 1.001 121.296 120.400 -0.176 0.000 2.363 81 D HA 0.107 4.748 4.640 0.000 0.000 0.263 81 D C 1.147 177.165 176.300 -0.470 0.000 1.258 81 D CA -0.086 53.501 54.000 -0.687 0.000 0.907 81 D CB 0.728 41.303 40.800 -0.375 0.000 1.107 81 D HN 0.068 nan 8.370 nan 0.000 0.495 82 L N 3.194 124.085 121.223 -0.554 0.000 2.628 82 L HA 0.273 4.613 4.340 0.000 0.000 0.229 82 L C 1.383 178.102 176.870 -0.253 0.000 1.137 82 L CA 0.074 54.733 54.840 -0.301 0.000 0.909 82 L CB -0.484 41.433 42.059 -0.236 0.000 1.137 82 L HN 0.656 nan 8.230 nan 0.000 0.470 83 G N 0.763 109.378 108.800 -0.309 0.000 2.860 83 G HA2 -0.358 3.602 3.960 0.000 0.000 0.553 83 G HA3 -0.358 3.602 3.960 0.000 0.000 0.553 83 G C 0.339 175.153 174.900 -0.143 0.000 1.439 83 G CA 0.018 45.006 45.100 -0.187 0.000 0.879 83 G HN 0.496 nan 8.290 nan 0.000 0.545 84 N N -1.228 117.429 118.700 -0.071 0.000 2.713 84 N HA 0.056 4.796 4.740 0.000 0.000 0.251 84 N C 1.845 177.345 175.510 -0.016 0.000 1.117 84 N CA 3.143 56.172 53.050 -0.034 0.000 0.770 84 N CB -1.055 37.409 38.487 -0.039 0.000 1.137 84 N HN 2.742 nan 8.380 nan 0.000 0.566 85 G N -1.528 107.267 108.800 -0.008 0.000 2.143 85 G HA2 -0.341 3.619 3.960 0.000 0.000 0.249 85 G HA3 -0.341 3.619 3.960 0.000 0.000 0.249 85 G C 0.042 174.969 174.900 0.046 0.000 0.981 85 G CA 0.569 45.717 45.100 0.081 0.000 0.665 85 G HN 0.629 nan 8.290 nan 0.000 0.528 86 R N -1.112 119.312 120.500 -0.126 0.000 2.664 86 R HA 0.761 5.101 4.340 0.000 0.000 0.286 86 R C -0.792 175.228 176.300 -0.465 0.000 0.967 86 R CA -0.608 55.379 56.100 -0.189 0.000 0.933 86 R CB 1.080 31.292 30.300 -0.146 0.000 1.146 86 R HN 0.086 nan 8.270 nan 0.000 0.468 87 F N 1.071 120.641 119.950 -0.632 0.000 2.593 87 F HA 0.392 4.919 4.527 0.000 0.000 0.320 87 F C -0.185 175.260 175.800 -0.592 0.000 1.060 87 F CA -1.035 56.580 58.000 -0.642 0.000 0.940 87 F CB 1.590 40.131 39.000 -0.764 0.000 1.268 87 F HN 0.077 nan 8.300 nan 0.000 0.475 88 L N 2.575 123.796 121.223 -0.004 0.000 2.289 88 L HA 0.376 4.716 4.340 0.000 0.000 0.285 88 L C -1.083 175.951 176.870 0.272 0.000 1.049 88 L CA -0.205 54.706 54.840 0.118 0.000 0.804 88 L CB 1.167 43.313 42.059 0.145 0.000 1.195 88 L HN 0.605 nan 8.230 nan 0.000 0.428 89 D N 7.353 127.908 120.400 0.259 0.000 2.473 89 D HA 0.317 4.957 4.640 0.000 0.000 0.226 89 D C -1.780 174.542 176.300 0.037 0.000 1.089 89 D CA -2.104 51.987 54.000 0.151 0.000 0.883 89 D CB 1.620 42.463 40.800 0.073 0.000 1.029 89 D HN 0.331 nan 8.370 nan 0.000 0.517 90 P HA -0.089 nan 4.420 nan 0.000 0.223 90 P C 1.327 178.610 177.300 -0.028 0.000 1.151 90 P CA 0.451 63.539 63.100 -0.019 0.000 0.787 90 P CB 0.588 32.237 31.700 -0.086 0.000 0.788 91 R N 0.247 120.717 120.500 -0.050 0.000 2.062 91 R HA 0.031 4.371 4.340 0.000 0.000 0.226 91 R C 1.592 177.890 176.300 -0.004 0.000 1.125 91 R CA 1.067 57.151 56.100 -0.027 0.000 0.966 91 R CB -0.318 29.963 30.300 -0.031 0.000 0.861 91 R HN 0.006 nan 8.270 nan 0.000 0.433 92 N N 0.981 119.664 118.700 -0.028 0.000 2.398 92 N HA -0.004 4.736 4.740 0.000 0.000 0.188 92 N C -0.501 175.005 175.510 -0.006 0.000 1.122 92 N CA 0.328 53.367 53.050 -0.017 0.000 0.866 92 N CB 0.467 38.852 38.487 -0.169 0.000 0.970 92 N HN 0.104 nan 8.380 nan 0.000 0.462 93 K N 0.066 120.467 120.400 0.001 0.000 3.244 93 K HA -0.176 4.144 4.320 0.000 0.000 0.270 93 K C -1.106 175.507 176.600 0.022 0.000 1.016 93 K CA 0.365 56.666 56.287 0.025 0.000 0.754 93 K CB -1.188 31.337 32.500 0.042 0.000 1.326 93 K HN 0.171 nan 8.250 nan 0.000 0.465 94 I N -0.501 120.073 120.570 0.006 0.000 2.994 94 I HA 0.347 4.518 4.170 0.000 0.000 0.306 94 I C -0.320 175.851 176.117 0.091 0.000 1.195 94 I CA -0.303 61.005 61.300 0.013 0.000 1.001 94 I CB 2.193 40.111 38.000 -0.137 0.000 1.244 94 I HN 0.209 nan 8.210 nan 0.000 0.437 95 S N 3.919 119.681 115.700 0.103 0.000 2.621 95 S HA 0.918 5.388 4.470 0.000 0.000 0.302 95 S C -0.860 173.869 174.600 0.215 0.000 1.093 95 S CA -0.469 57.791 58.200 0.099 0.000 1.017 95 S CB 1.641 64.845 63.200 0.007 0.000 1.077 95 S HN 0.490 nan 8.310 nan 0.000 0.517 96 F N -1.327 118.654 119.950 0.052 0.000 2.631 96 F HA 0.709 5.236 4.527 0.000 0.000 0.308 96 F C -0.676 175.200 175.800 0.127 0.000 1.097 96 F CA -1.298 56.743 58.000 0.068 0.000 0.952 96 F CB 1.130 40.157 39.000 0.045 0.000 1.307 96 F HN 0.463 nan 8.300 nan 0.000 0.450 97 K N 2.056 122.597 120.400 0.235 0.000 2.298 97 K HA 0.390 4.710 4.320 0.000 0.000 0.280 97 K C -1.912 174.880 176.600 0.319 0.000 1.032 97 K CA -0.311 56.078 56.287 0.170 0.000 0.958 97 K CB 1.032 33.602 32.500 0.116 0.000 0.978 97 K HN 0.791 nan 8.250 nan 0.000 0.472 98 F N 2.932 122.919 119.950 0.063 0.000 2.536 98 F HA 0.183 4.710 4.527 0.000 0.000 0.322 98 F C -0.493 175.224 175.800 -0.140 0.000 1.144 98 F CA -1.032 56.968 58.000 0.000 0.000 0.924 98 F CB 1.376 40.330 39.000 -0.077 0.000 1.181 98 F HN 0.404 nan 8.300 nan 0.000 0.438 99 D N 4.440 124.338 120.400 -0.836 0.000 2.347 99 D HA 0.155 4.795 4.640 0.000 0.000 0.235 99 D C 0.740 176.382 176.300 -1.097 0.000 1.149 99 D CA 0.164 53.750 54.000 -0.690 0.000 0.850 99 D CB 0.670 41.222 40.800 -0.414 0.000 1.061 99 D HN 0.710 nan 8.370 nan 0.000 0.487 100 H N 2.422 121.167 119.070 -0.541 0.000 2.423 100 H HA 0.005 4.562 4.556 0.000 0.000 0.297 100 H C 1.717 176.800 175.328 -0.407 0.000 1.075 100 H CA 1.059 56.912 56.048 -0.325 0.000 1.342 100 H CB 0.490 30.292 29.762 0.066 0.000 1.395 100 H HN 0.373 nan 8.280 nan 0.000 0.530 101 L N -0.318 120.678 121.223 -0.379 0.000 2.049 101 L HA -0.061 4.279 4.340 0.000 0.000 0.203 101 L C 2.388 179.046 176.870 -0.354 0.000 1.074 101 L CA 1.053 55.597 54.840 -0.495 0.000 0.749 101 L CB -0.182 41.528 42.059 -0.583 0.000 0.907 101 L HN 0.136 nan 8.230 nan 0.000 0.439 102 R N 0.499 120.803 120.500 -0.326 0.000 2.299 102 R HA -0.063 4.278 4.340 0.000 0.000 0.197 102 R C -0.032 176.127 176.300 -0.235 0.000 0.971 102 R CA 0.056 56.013 56.100 -0.239 0.000 1.030 102 R CB 0.272 30.450 30.300 -0.204 0.000 0.932 102 R HN 0.014 nan 8.270 nan 0.000 0.477 103 K N 1.396 121.577 120.400 -0.365 0.000 3.278 103 K HA -0.195 4.126 4.320 0.000 0.000 0.270 103 K C -1.329 175.180 176.600 -0.152 0.000 0.955 103 K CA 0.924 57.049 56.287 -0.269 0.000 0.723 103 K CB -1.039 31.466 32.500 0.008 0.000 1.382 103 K HN 0.382 nan 8.250 nan 0.000 0.461 104 E N -0.523 119.474 120.200 -0.337 0.000 2.272 104 E HA 0.621 4.971 4.350 0.000 0.000 0.269 104 E C -0.707 175.888 176.600 -0.008 0.000 0.877 104 E CA -0.694 55.645 56.400 -0.101 0.000 0.755 104 E CB 1.761 31.400 29.700 -0.101 0.000 1.192 104 E HN 0.316 nan 8.360 nan 0.000 0.422 105 A N 1.958 124.867 122.820 0.148 0.000 2.302 105 A HA 0.729 5.049 4.320 0.000 0.000 0.285 105 A C -0.286 177.379 177.584 0.136 0.000 1.105 105 A CA -0.224 51.963 52.037 0.251 0.000 0.816 105 A CB 0.821 19.853 19.000 0.054 0.000 1.067 105 A HN 0.573 nan 8.150 nan 0.000 0.489 106 S N -0.003 115.815 115.700 0.195 0.000 2.588 106 S HA 0.516 4.986 4.470 0.000 0.000 0.269 106 S C -0.754 173.942 174.600 0.159 0.000 1.157 106 S CA 0.158 58.434 58.200 0.126 0.000 0.824 106 S CB 1.340 64.584 63.200 0.073 0.000 1.126 106 S HN 1.620 nan 8.310 nan 0.000 0.464 107 D N 0.315 120.786 120.400 0.119 0.000 2.718 107 D HA -0.070 4.570 4.640 0.000 0.000 0.242 107 D C -2.647 173.741 176.300 0.146 0.000 1.123 107 D CA 0.309 54.377 54.000 0.114 0.000 0.690 107 D CB -0.999 39.857 40.800 0.093 0.000 1.059 107 D HN 0.468 nan 8.370 nan 0.000 0.429 108 P HA 0.176 nan 4.420 nan 0.000 0.268 108 P C -0.569 176.815 177.300 0.140 0.000 1.204 108 P CA 0.448 63.647 63.100 0.164 0.000 0.768 108 P CB 0.637 32.453 31.700 0.194 0.000 0.842 109 Q N 3.595 123.466 119.800 0.118 0.000 2.331 109 Q HA 0.374 4.714 4.340 0.000 0.000 0.272 109 Q C -2.589 173.460 176.000 0.082 0.000 1.062 109 Q CA -2.413 53.447 55.803 0.095 0.000 0.806 109 Q CB 1.949 30.731 28.738 0.073 0.000 1.312 109 Q HN 0.262 nan 8.270 nan 0.000 0.431 110 P HA -0.112 nan 4.420 nan 0.000 0.261 110 P C -0.890 176.442 177.300 0.053 0.000 1.173 110 P CA 0.607 63.750 63.100 0.071 0.000 0.760 110 P CB 0.539 32.279 31.700 0.068 0.000 0.783 111 E N 2.115 122.344 120.200 0.048 0.000 2.234 111 E HA 0.116 4.466 4.350 0.000 0.000 0.266 111 E C -0.774 175.848 176.600 0.037 0.000 0.877 111 E CA -0.628 55.795 56.400 0.039 0.000 0.758 111 E CB 1.596 31.319 29.700 0.038 0.000 1.170 111 E HN 0.387 nan 8.360 nan 0.000 0.415 112 D N 2.259 122.678 120.400 0.032 0.000 2.363 112 D HA 0.011 4.652 4.640 0.000 0.000 0.263 112 D C 0.188 176.508 176.300 0.034 0.000 1.258 112 D CA 0.620 54.639 54.000 0.031 0.000 0.907 112 D CB 0.799 41.615 40.800 0.026 0.000 1.107 112 D HN 0.250 nan 8.370 nan 0.000 0.495 113 T N 2.974 117.551 114.554 0.039 0.000 3.023 113 T HA -0.010 4.341 4.350 0.000 0.000 0.253 113 T C 0.253 174.981 174.700 0.045 0.000 1.038 113 T CA -0.315 61.812 62.100 0.045 0.000 0.962 113 T CB 0.355 69.252 68.868 0.048 0.000 1.018 113 T HN 0.330 nan 8.240 nan 0.000 0.521 114 E N 2.230 122.454 120.200 0.039 0.000 2.565 114 E HA 0.193 4.543 4.350 0.000 0.000 0.268 114 E C -0.049 176.575 176.600 0.040 0.000 1.000 114 E CA 0.558 56.982 56.400 0.039 0.000 0.964 114 E CB 0.589 30.308 29.700 0.032 0.000 0.955 114 E HN 0.287 nan 8.360 nan 0.000 0.459 115 S N -0.206 115.520 115.700 0.044 0.000 2.633 115 S HA 0.440 4.910 4.470 0.000 0.000 0.271 115 S C -0.330 174.298 174.600 0.047 0.000 1.112 115 S CA -0.003 58.223 58.200 0.043 0.000 0.828 115 S CB 0.578 63.809 63.200 0.052 0.000 1.086 115 S HN 0.388 nan 8.310 nan 0.000 0.461 116 A N 1.446 124.288 122.820 0.035 0.000 2.238 116 A HA 0.274 4.594 4.320 0.000 0.000 0.208 116 A C 1.305 178.914 177.584 0.041 0.000 1.177 116 A CA 0.539 52.596 52.037 0.033 0.000 0.804 116 A CB -0.346 18.659 19.000 0.008 0.000 0.823 116 A HN 0.609 nan 8.150 nan 0.000 0.482 117 L N -1.153 120.102 121.223 0.053 0.000 2.513 117 L HA 0.137 4.478 4.340 0.000 0.000 0.222 117 L C 2.020 178.987 176.870 0.162 0.000 1.096 117 L CA 0.908 55.797 54.840 0.081 0.000 0.857 117 L CB -0.572 41.527 42.059 0.067 0.000 1.026 117 L HN 0.198 nan 8.230 nan 0.000 0.469 118 K N 0.352 120.826 120.400 0.122 0.000 2.066 118 K HA -0.272 4.049 4.320 0.000 0.000 0.221 118 K C 1.834 178.509 176.600 0.125 0.000 1.056 118 K CA 2.004 58.356 56.287 0.108 0.000 0.950 118 K CB -0.180 32.368 32.500 0.079 0.000 0.726 118 K HN 0.479 nan 8.250 nan 0.000 0.456 119 Q N -1.877 118.016 119.800 0.154 0.000 2.224 119 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 119 Q C 2.145 178.181 176.000 0.060 0.000 0.970 119 Q CA 1.336 57.196 55.803 0.096 0.000 0.865 119 Q CB -0.136 28.651 28.738 0.082 0.000 0.922 119 Q HN 0.400 nan 8.270 nan 0.000 0.445 120 W N 0.882 122.169 121.300 -0.021 0.000 2.407 120 W HA -0.013 4.647 4.660 0.000 0.000 0.305 120 W C 2.382 178.887 176.519 -0.023 0.000 1.196 120 W CA 0.464 57.786 57.345 -0.038 0.000 1.311 120 W CB -0.317 29.129 29.460 -0.023 0.000 1.135 120 W HN 0.050 nan 8.180 nan 0.000 0.514 121 R N 0.687 121.329 120.500 0.235 0.000 2.103 121 R HA -0.201 4.139 4.340 0.000 0.000 0.242 121 R C 1.456 177.794 176.300 0.064 0.000 1.142 121 R CA 2.276 58.460 56.100 0.141 0.000 0.960 121 R CB -0.684 29.687 30.300 0.118 0.000 0.858 121 R HN 0.114 nan 8.270 nan 0.000 0.439 122 D N -0.186 120.238 120.400 0.040 0.000 2.117 122 D HA -0.091 4.549 4.640 0.000 0.000 0.198 122 D C 1.718 177.992 176.300 -0.043 0.000 0.982 122 D CA 1.471 55.469 54.000 -0.002 0.000 0.828 122 D CB -0.262 40.536 40.800 -0.004 0.000 0.967 122 D HN 0.348 nan 8.370 nan 0.000 0.464 123 A N 0.255 123.018 122.820 -0.095 0.000 1.898 123 A HA -0.163 4.157 4.320 0.000 0.000 0.216 123 A C 2.524 180.027 177.584 -0.135 0.000 1.181 123 A CA 1.198 53.137 52.037 -0.164 0.000 0.620 123 A CB -0.911 17.899 19.000 -0.317 0.000 0.819 123 A HN 0.337 nan 8.150 nan 0.000 0.442 124 C N -0.786 118.457 119.300 -0.095 0.000 2.429 124 C HA -0.082 4.379 4.460 0.000 0.000 0.277 124 C C 2.491 177.475 174.990 -0.011 0.000 1.262 124 C CA 1.283 60.271 59.018 -0.050 0.000 1.733 124 C CB -1.117 26.652 27.740 0.048 0.000 2.010 124 C HN 0.751 nan 8.230 nan 0.000 0.483 125 D N 1.181 121.582 120.400 0.002 0.000 2.097 125 D HA -0.122 4.519 4.640 0.000 0.000 0.195 125 D C 2.302 178.607 176.300 0.008 0.000 0.989 125 D CA 2.076 56.081 54.000 0.009 0.000 0.827 125 D CB -0.094 40.705 40.800 -0.001 0.000 0.966 125 D HN 0.558 nan 8.370 nan 0.000 0.456 126 S N -0.216 115.478 115.700 -0.011 0.000 2.383 126 S HA -0.045 4.425 4.470 0.000 0.000 0.227 126 S C 2.234 176.834 174.600 -0.000 0.000 1.026 126 S CA 1.190 59.386 58.200 -0.008 0.000 0.981 126 S CB -0.573 62.612 63.200 -0.026 0.000 0.818 126 S HN 0.298 nan 8.310 nan 0.000 0.472 127 A N 1.823 124.631 122.820 -0.019 0.000 1.873 127 A HA 0.112 4.432 4.320 0.000 0.000 0.215 127 A C 2.248 179.860 177.584 0.047 0.000 1.186 127 A CA 1.534 53.565 52.037 -0.010 0.000 0.616 127 A CB -0.941 18.021 19.000 -0.062 0.000 0.823 127 A HN 0.509 nan 8.150 nan 0.000 0.442 128 L N -0.171 121.081 121.223 0.049 0.000 2.093 128 L HA -0.090 4.250 4.340 0.000 0.000 0.208 128 L C 2.455 179.424 176.870 0.165 0.000 1.085 128 L CA 2.153 57.063 54.840 0.116 0.000 0.755 128 L CB -0.595 41.520 42.059 0.094 0.000 0.904 128 L HN 0.461 nan 8.230 nan 0.000 0.435 129 R N -0.676 119.883 120.500 0.099 0.000 2.091 129 R HA -0.188 4.152 4.340 0.000 0.000 0.238 129 R C 2.107 178.459 176.300 0.086 0.000 1.136 129 R CA 1.502 57.653 56.100 0.084 0.000 0.959 129 R CB -0.343 29.989 30.300 0.054 0.000 0.856 129 R HN 0.499 nan 8.270 nan 0.000 0.437 130 A N -0.006 122.866 122.820 0.086 0.000 1.898 130 A HA -0.216 4.105 4.320 0.000 0.000 0.216 130 A C 1.995 179.662 177.584 0.138 0.000 1.181 130 A CA 1.291 53.377 52.037 0.082 0.000 0.620 130 A CB -0.871 18.166 19.000 0.063 0.000 0.819 130 A HN 0.623 nan 8.150 nan 0.000 0.442 131 Y N 0.747 121.091 120.300 0.073 0.000 2.165 131 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 131 Y C 2.203 178.236 175.900 0.222 0.000 1.155 131 Y CA 2.083 60.258 58.100 0.126 0.000 1.164 131 Y CB -0.342 38.115 38.460 -0.005 0.000 0.978 131 Y HN 0.060 nan 8.280 nan 0.000 0.513 132 V N 0.799 120.780 119.914 0.112 0.000 2.427 132 V HA -0.237 3.883 4.120 0.000 0.000 0.248 132 V C 2.362 178.474 176.094 0.029 0.000 1.051 132 V CA 1.909 64.255 62.300 0.076 0.000 1.048 132 V CB -0.534 31.338 31.823 0.082 0.000 0.666 132 V HN 0.273 nan 8.190 nan 0.000 0.456 133 K N 0.091 120.491 120.400 -0.000 0.000 2.097 133 K HA -0.154 4.166 4.320 0.000 0.000 0.206 133 K C 1.782 178.336 176.600 -0.076 0.000 1.049 133 K CA 1.416 57.677 56.287 -0.043 0.000 0.933 133 K CB -0.463 32.018 32.500 -0.032 0.000 0.717 133 K HN 0.459 nan 8.250 nan 0.000 0.442 134 D N -0.484 119.868 120.400 -0.080 0.000 2.162 134 D HA -0.057 4.583 4.640 0.000 0.000 0.203 134 D C 1.621 177.699 176.300 -0.370 0.000 0.967 134 D CA 1.085 54.969 54.000 -0.192 0.000 0.840 134 D CB -0.049 40.646 40.800 -0.175 0.000 0.972 134 D HN 0.336 nan 8.370 nan 0.000 0.482 135 H N -2.083 116.740 119.070 -0.411 0.000 2.592 135 H HA 0.204 4.761 4.556 0.000 0.000 0.265 135 H C -0.377 174.477 175.328 -0.789 0.000 0.955 135 H CA 0.256 55.923 56.048 -0.635 0.000 1.175 135 H CB 0.320 29.480 29.762 -1.003 0.000 1.433 135 H HN 0.068 nan 8.280 nan 0.000 0.537 136 Y N -0.723 119.439 120.300 -0.230 0.000 2.425 136 Y HA 0.273 4.823 4.550 0.000 0.000 0.344 136 Y C -1.670 174.110 175.900 -0.201 0.000 0.969 136 Y CA -2.710 55.258 58.100 -0.218 0.000 1.052 136 Y CB 1.783 40.112 38.460 -0.219 0.000 1.215 136 Y HN -0.088 nan 8.280 nan 0.000 0.451 137 P HA -0.042 nan 4.420 nan 0.000 0.216 137 P C -0.372 176.853 177.300 -0.125 0.000 1.153 137 P CA 1.461 64.511 63.100 -0.083 0.000 0.844 137 P CB 0.348 32.011 31.700 -0.063 0.000 0.787 138 N N -1.154 117.458 118.700 -0.148 0.000 2.497 138 N HA 0.271 5.011 4.740 0.000 0.000 0.284 138 N C 0.220 175.444 175.510 -0.477 0.000 1.459 138 N CA -0.271 52.594 53.050 -0.309 0.000 0.899 138 N CB 0.690 39.004 38.487 -0.288 0.000 1.316 138 N HN -0.008 nan 8.380 nan 0.000 0.500 139 G N 0.087 108.651 108.800 -0.393 0.000 2.503 139 G HA2 0.497 4.457 3.960 0.000 0.000 0.257 139 G HA3 0.497 4.457 3.960 0.000 0.000 0.257 139 G C -0.821 173.675 174.900 -0.674 0.000 1.214 139 G CA 0.108 44.969 45.100 -0.398 0.000 0.839 139 G HN 0.107 nan 8.290 nan 0.000 0.559 140 F N -0.423 119.504 119.950 -0.039 0.000 2.588 140 F HA 0.559 5.086 4.527 0.000 0.000 0.310 140 F C 0.425 176.229 175.800 0.008 0.000 1.082 140 F CA -0.955 57.041 58.000 -0.006 0.000 0.929 140 F CB 2.085 41.092 39.000 0.011 0.000 1.254 140 F HN 0.762 nan 8.300 nan 0.000 0.455 141 C N -0.469 118.953 119.300 0.203 0.000 2.898 141 C HA 0.968 5.428 4.460 0.000 0.000 0.304 141 C C -0.914 174.104 174.990 0.046 0.000 1.237 141 C CA -0.584 58.507 59.018 0.122 0.000 1.529 141 C CB 1.391 29.203 27.740 0.120 0.000 2.021 141 C HN 0.870 nan 8.230 nan 0.000 0.474 142 T N 2.055 116.593 114.554 -0.026 0.000 2.928 142 T HA 0.616 4.966 4.350 0.000 0.000 0.296 142 T C -0.853 173.688 174.700 -0.265 0.000 1.000 142 T CA -0.335 61.650 62.100 -0.192 0.000 0.989 142 T CB 1.583 70.290 68.868 -0.268 0.000 1.005 142 T HN 0.804 nan 8.240 nan 0.000 0.442 143 V N 4.043 123.778 119.914 -0.299 0.000 2.448 143 V HA 0.526 4.646 4.120 0.000 0.000 0.295 143 V C -1.211 174.723 176.094 -0.266 0.000 1.025 143 V CA -0.924 61.276 62.300 -0.167 0.000 0.859 143 V CB 0.936 32.756 31.823 -0.006 0.000 0.988 143 V HN 0.820 nan 8.190 nan 0.000 0.431 144 Y N 1.711 122.038 120.300 0.044 0.000 2.420 144 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 144 Y C 0.772 176.705 175.900 0.055 0.000 1.094 144 Y CA -0.713 57.411 58.100 0.040 0.000 1.126 144 Y CB 2.202 40.669 38.460 0.011 0.000 1.217 144 Y HN 0.689 nan 8.280 nan 0.000 0.462 145 G N 2.885 111.812 108.800 0.212 0.000 2.675 145 G HA2 0.614 4.574 3.960 0.000 0.000 0.297 145 G HA3 0.614 4.574 3.960 0.000 0.000 0.297 145 G C -1.450 173.525 174.900 0.124 0.000 1.399 145 G CA -0.830 44.363 45.100 0.155 0.000 0.981 145 G HN 0.591 nan 8.290 nan 0.000 0.519 146 K N -0.019 120.438 120.400 0.096 0.000 2.533 146 K HA 0.687 5.007 4.320 0.000 0.000 0.272 146 K C -1.035 175.589 176.600 0.040 0.000 0.985 146 K CA -0.954 55.372 56.287 0.065 0.000 0.876 146 K CB 1.718 34.255 32.500 0.063 0.000 1.452 146 K HN 0.203 nan 8.250 nan 0.000 0.439 147 S N 1.178 116.893 115.700 0.026 0.000 2.420 147 S HA 0.399 4.870 4.470 0.000 0.000 0.313 147 S C -0.684 173.922 174.600 0.010 0.000 1.079 147 S CA -0.700 57.508 58.200 0.012 0.000 1.104 147 S CB 0.107 63.310 63.200 0.005 0.000 0.969 147 S HN 0.452 nan 8.310 nan 0.000 0.471 148 I N 3.154 123.730 120.570 0.009 0.000 2.389 148 I HA 0.332 4.502 4.170 0.000 0.000 0.288 148 I C -0.579 175.539 176.117 0.001 0.000 0.999 148 I CA -0.162 61.141 61.300 0.006 0.000 1.129 148 I CB 1.011 39.017 38.000 0.010 0.000 1.288 148 I HN 0.577 nan 8.210 nan 0.000 0.444 149 D N 5.392 125.791 120.400 -0.002 0.000 2.837 149 D HA -0.202 4.438 4.640 0.000 0.000 0.230 149 D C 1.204 177.501 176.300 -0.005 0.000 1.152 149 D CA 1.435 55.432 54.000 -0.004 0.000 0.736 149 D CB -1.415 39.383 40.800 -0.005 0.000 1.084 149 D HN 1.130 nan 8.370 nan 0.000 0.429 150 G N -1.232 107.565 108.800 -0.005 0.000 2.328 150 G HA2 -0.378 3.583 3.960 0.000 0.000 0.256 150 G HA3 -0.378 3.583 3.960 0.000 0.000 0.256 150 G C 0.227 175.121 174.900 -0.011 0.000 1.014 150 G CA 0.498 45.594 45.100 -0.007 0.000 0.620 150 G HN 0.437 nan 8.290 nan 0.000 0.530 151 Q N 1.246 121.041 119.800 -0.008 0.000 2.313 151 Q HA 0.281 4.621 4.340 0.000 0.000 0.266 151 Q C 0.254 176.249 176.000 -0.009 0.000 0.989 151 Q CA 0.135 55.932 55.803 -0.010 0.000 0.890 151 Q CB 0.785 29.521 28.738 -0.004 0.000 1.200 151 Q HN 0.493 nan 8.270 nan 0.000 0.396 152 Q N 1.967 121.753 119.800 -0.023 0.000 2.293 152 Q HA 0.234 4.574 4.340 0.000 0.000 0.263 152 Q C -0.498 175.506 176.000 0.008 0.000 1.002 152 Q CA 0.322 56.109 55.803 -0.027 0.000 0.910 152 Q CB 0.679 29.365 28.738 -0.087 0.000 1.185 152 Q HN 0.414 nan 8.270 nan 0.000 0.401 153 T N 3.231 117.809 114.554 0.040 0.000 2.881 153 T HA 0.498 4.849 4.350 0.000 0.000 0.290 153 T C -0.008 174.770 174.700 0.130 0.000 1.000 153 T CA -0.604 61.544 62.100 0.081 0.000 0.978 153 T CB 1.171 70.068 68.868 0.048 0.000 0.997 153 T HN 0.295 nan 8.240 nan 0.000 0.443 154 I N 3.571 124.274 120.570 0.222 0.000 2.359 154 I HA 0.450 4.620 4.170 0.000 0.000 0.294 154 I C -0.159 176.120 176.117 0.269 0.000 0.987 154 I CA -0.851 60.616 61.300 0.278 0.000 1.225 154 I CB 1.210 39.451 38.000 0.401 0.000 1.366 154 I HN 0.630 nan 8.210 nan 0.000 0.466 155 I N 5.485 126.176 120.570 0.202 0.000 2.382 155 I HA 0.428 4.598 4.170 0.000 0.000 0.285 155 I C 0.121 176.368 176.117 0.217 0.000 1.007 155 I CA -0.462 60.913 61.300 0.125 0.000 1.142 155 I CB 1.764 39.669 38.000 -0.159 0.000 1.289 155 I HN 0.613 nan 8.210 nan 0.000 0.453 156 A N 6.058 129.048 122.820 0.283 0.000 2.260 156 A HA 0.661 4.981 4.320 0.000 0.000 0.314 156 A C -0.695 177.070 177.584 0.302 0.000 1.257 156 A CA -0.325 51.886 52.037 0.290 0.000 0.871 156 A CB 0.522 19.742 19.000 0.366 0.000 1.166 156 A HN 0.765 nan 8.150 nan 0.000 0.522 157 C N 3.028 122.450 119.300 0.204 0.000 2.379 157 C HA 0.701 5.161 4.460 0.000 0.000 0.323 157 C C -0.035 175.086 174.990 0.219 0.000 1.262 157 C CA -0.438 58.679 59.018 0.165 0.000 1.581 157 C CB -0.146 27.469 27.740 -0.210 0.000 2.221 157 C HN 0.727 nan 8.230 nan 0.000 0.497 158 I N 2.946 123.752 120.570 0.393 0.000 2.498 158 I HA 0.470 4.640 4.170 0.000 0.000 0.290 158 I C -0.299 176.087 176.117 0.449 0.000 1.032 158 I CA -0.164 61.340 61.300 0.340 0.000 1.073 158 I CB 1.591 39.789 38.000 0.331 0.000 1.251 158 I HN 0.586 nan 8.210 nan 0.000 0.426 159 E N 4.347 124.748 120.200 0.335 0.000 2.288 159 E HA 0.625 4.976 4.350 0.000 0.000 0.268 159 E C -1.784 174.958 176.600 0.237 0.000 0.885 159 E CA -0.355 56.281 56.400 0.393 0.000 0.767 159 E CB 2.535 32.502 29.700 0.445 0.000 1.220 159 E HN 0.519 nan 8.360 nan 0.000 0.427 160 S N 3.096 118.974 115.700 0.296 0.000 2.566 160 S HA 0.436 4.906 4.470 0.000 0.000 0.273 160 S C -1.409 173.352 174.600 0.268 0.000 1.157 160 S CA -0.690 57.611 58.200 0.169 0.000 0.938 160 S CB 0.563 63.823 63.200 0.099 0.000 1.087 160 S HN 0.619 nan 8.310 nan 0.000 0.474 161 H N 2.022 121.140 119.070 0.079 0.000 2.985 161 H HA 0.713 5.269 4.556 0.000 0.000 0.360 161 H C -1.516 173.749 175.328 -0.105 0.000 1.221 161 H CA -0.865 55.179 56.048 -0.007 0.000 1.121 161 H CB 1.784 31.409 29.762 -0.228 0.000 1.854 161 H HN 0.481 nan 8.280 nan 0.000 0.551 162 Q N 1.576 121.447 119.800 0.118 0.000 2.295 162 Q HA 0.355 4.696 4.340 0.000 0.000 0.259 162 Q C -2.207 173.950 176.000 0.262 0.000 0.966 162 Q CA -0.445 55.429 55.803 0.120 0.000 0.763 162 Q CB 1.003 29.938 28.738 0.329 0.000 1.283 162 Q HN 0.406 nan 8.270 nan 0.000 0.445 163 F N 2.564 122.613 119.950 0.166 0.000 2.404 163 F HA 0.464 4.992 4.527 0.000 0.000 0.354 163 F C 0.168 175.806 175.800 -0.268 0.000 1.122 163 F CA -0.605 57.397 58.000 0.003 0.000 1.080 163 F CB 1.691 40.749 39.000 0.097 0.000 1.131 163 F HN 0.503 nan 8.300 nan 0.000 0.471 164 Q N 5.078 124.645 119.800 -0.388 0.000 3.230 164 Q HA 0.182 4.522 4.340 0.000 0.000 0.303 164 Q C -2.013 173.664 176.000 -0.539 0.000 0.884 164 Q CA -1.512 53.925 55.803 -0.611 0.000 0.859 164 Q CB 1.812 29.866 28.738 -1.139 0.000 1.432 164 Q HN 0.296 nan 8.270 nan 0.000 0.403 165 P HA -0.182 nan 4.420 nan 0.000 0.218 165 P C 0.834 177.840 177.300 -0.491 0.000 1.148 165 P CA 1.159 64.123 63.100 -0.227 0.000 0.822 165 P CB 0.506 32.153 31.700 -0.088 0.000 0.784 166 K N -0.084 120.042 120.400 -0.456 0.000 2.283 166 K HA -0.072 4.248 4.320 0.000 0.000 0.202 166 K C 1.249 177.414 176.600 -0.724 0.000 1.048 166 K CA 1.110 57.070 56.287 -0.545 0.000 0.948 166 K CB -0.635 31.683 32.500 -0.303 0.000 0.742 166 K HN 0.221 nan 8.250 nan 0.000 0.458 167 N N -0.557 117.788 118.700 -0.591 0.000 2.235 167 N HA 0.175 4.915 4.740 0.000 0.000 0.209 167 N C -0.958 174.390 175.510 -0.270 0.000 1.122 167 N CA -0.144 52.706 53.050 -0.333 0.000 0.845 167 N CB 0.158 38.624 38.487 -0.035 0.000 1.004 167 N HN -0.013 nan 8.380 nan 0.000 0.499 168 F N -0.066 119.579 119.950 -0.509 0.000 3.074 168 F HA -0.232 4.295 4.527 0.000 0.000 0.287 168 F C -0.372 174.860 175.800 -0.946 0.000 0.932 168 F CA 0.248 57.571 58.000 -1.129 0.000 0.995 168 F CB -1.803 36.513 39.000 -1.140 0.000 0.966 168 F HN 0.262 nan 8.300 nan 0.000 0.721 169 W N -0.631 120.480 121.300 -0.314 0.000 3.248 169 W HA 0.726 5.386 4.660 0.000 0.000 0.311 169 W C -1.406 175.260 176.519 0.245 0.000 1.258 169 W CA -0.873 56.499 57.345 0.045 0.000 1.191 169 W CB 1.333 30.890 29.460 0.162 0.000 1.389 169 W HN -0.116 nan 8.180 nan 0.000 0.561 170 N N 0.197 119.311 118.700 0.690 0.000 2.396 170 N HA 0.643 5.383 4.740 0.000 0.000 0.275 170 N C -1.112 174.837 175.510 0.733 0.000 1.218 170 N CA -0.447 52.987 53.050 0.640 0.000 0.812 170 N CB 2.379 41.134 38.487 0.447 0.000 1.592 170 N HN 0.816 nan 8.380 nan 0.000 0.480 171 G N -0.025 109.209 108.800 0.724 0.000 2.718 171 G HA2 0.680 4.640 3.960 0.000 0.000 0.295 171 G HA3 0.680 4.640 3.960 0.000 0.000 0.295 171 G C -1.463 173.761 174.900 0.539 0.000 1.421 171 G CA -0.543 44.902 45.100 0.575 0.000 0.902 171 G HN 0.552 nan 8.290 nan 0.000 0.501 172 R N 0.312 121.085 120.500 0.455 0.000 2.566 172 R HA 0.429 4.769 4.340 0.000 0.000 0.271 172 R C -1.844 174.706 176.300 0.416 0.000 1.071 172 R CA -0.928 55.433 56.100 0.435 0.000 0.915 172 R CB 2.018 32.555 30.300 0.395 0.000 1.228 172 R HN 0.606 nan 8.270 nan 0.000 0.449 173 W N 5.799 127.248 121.300 0.249 0.000 2.551 173 W HA 0.573 5.233 4.660 0.000 0.000 0.330 173 W C -1.386 175.247 176.519 0.190 0.000 1.063 173 W CA -0.781 56.709 57.345 0.242 0.000 1.222 173 W CB 1.471 31.121 29.460 0.316 0.000 1.349 173 W HN 0.627 nan 8.180 nan 0.000 0.536 174 R N 3.179 123.488 120.500 -0.317 0.000 2.621 174 R HA 0.450 4.790 4.340 0.000 0.000 0.284 174 R C -0.841 175.208 176.300 -0.420 0.000 0.998 174 R CA -0.575 55.411 56.100 -0.189 0.000 0.895 174 R CB 2.347 32.428 30.300 -0.366 0.000 1.195 174 R HN 0.467 nan 8.270 nan 0.000 0.450 175 S N 0.634 116.420 115.700 0.143 0.000 2.541 175 S HA 0.465 4.936 4.470 0.000 0.000 0.280 175 S C -0.995 173.854 174.600 0.414 0.000 1.112 175 S CA -0.959 57.375 58.200 0.223 0.000 0.925 175 S CB 2.385 65.986 63.200 0.668 0.000 1.067 175 S HN 0.660 nan 8.310 nan 0.000 0.479 176 E N 1.750 122.059 120.200 0.182 0.000 2.241 176 E HA 0.421 4.772 4.350 0.000 0.000 0.263 176 E C -2.035 174.538 176.600 -0.045 0.000 0.882 176 E CA -0.557 55.989 56.400 0.243 0.000 0.769 176 E CB 1.093 30.981 29.700 0.314 0.000 1.185 176 E HN 0.736 nan 8.360 nan 0.000 0.415 177 W N 3.783 125.106 121.300 0.037 0.000 2.587 177 W HA 0.430 5.090 4.660 0.000 0.000 0.324 177 W C -0.357 176.011 176.519 -0.252 0.000 1.040 177 W CA -0.688 56.561 57.345 -0.161 0.000 1.222 177 W CB 1.701 31.098 29.460 -0.105 0.000 1.381 177 W HN 0.233 nan 8.180 nan 0.000 0.483 178 K N 3.620 123.869 120.400 -0.252 0.000 2.394 178 K HA 0.465 4.785 4.320 0.000 0.000 0.260 178 K C -1.374 174.969 176.600 -0.429 0.000 0.967 178 K CA -0.813 55.344 56.287 -0.215 0.000 0.855 178 K CB 1.367 33.785 32.500 -0.136 0.000 1.101 178 K HN 0.222 nan 8.250 nan 0.000 0.433 179 F N 1.305 121.213 119.950 -0.070 0.000 2.361 179 F HA 0.217 4.744 4.527 0.000 0.000 0.364 179 F C 0.479 176.260 175.800 -0.031 0.000 1.117 179 F CA -0.717 57.186 58.000 -0.161 0.000 1.071 179 F CB 1.677 40.376 39.000 -0.503 0.000 1.188 179 F HN 0.262 nan 8.300 nan 0.000 0.464 180 T N 5.390 120.000 114.554 0.093 0.000 2.762 180 T HA 0.404 4.754 4.350 0.000 0.000 0.303 180 T C 0.064 174.816 174.700 0.086 0.000 0.977 180 T CA -0.342 61.800 62.100 0.070 0.000 0.961 180 T CB -0.040 68.841 68.868 0.022 0.000 0.944 180 T HN 0.175 nan 8.240 nan 0.000 0.481 181 I N 4.500 125.114 120.570 0.072 0.000 2.452 181 I HA 0.214 4.384 4.170 0.000 0.000 0.287 181 I C 0.958 177.070 176.117 -0.009 0.000 1.079 181 I CA 0.356 61.677 61.300 0.035 0.000 1.387 181 I CB 0.646 38.591 38.000 -0.092 0.000 1.404 181 I HN 0.650 nan 8.210 nan 0.000 0.522 182 T N 4.071 118.633 114.554 0.014 0.000 3.298 182 T HA 0.404 4.754 4.350 0.000 0.000 0.318 182 T C -2.530 172.178 174.700 0.013 0.000 1.165 182 T CA -1.849 60.252 62.100 0.003 0.000 1.557 182 T CB 0.414 69.291 68.868 0.015 0.000 0.898 182 T HN 0.099 nan 8.240 nan 0.000 0.585 183 P HA 0.092 nan 4.420 nan 0.000 0.263 183 P C -1.740 175.574 177.300 0.024 0.000 1.168 183 P CA -0.590 62.520 63.100 0.016 0.000 0.759 183 P CB 0.207 31.905 31.700 -0.002 0.000 0.782 184 P HA 0.117 nan 4.420 nan 0.000 0.257 184 P C -0.630 176.714 177.300 0.073 0.000 1.325 184 P CA 0.445 63.576 63.100 0.052 0.000 0.850 184 P CB 0.292 32.020 31.700 0.046 0.000 1.324 185 T N 0.319 114.918 114.554 0.074 0.000 2.886 185 T HA 0.660 5.010 4.350 0.000 0.000 0.292 185 T C -0.659 174.112 174.700 0.119 0.000 1.012 185 T CA -0.459 61.700 62.100 0.098 0.000 0.982 185 T CB 2.085 70.998 68.868 0.076 0.000 1.018 185 T HN -0.040 nan 8.240 nan 0.000 0.451 186 A N 3.128 126.058 122.820 0.183 0.000 2.305 186 A HA 0.662 4.982 4.320 0.000 0.000 0.322 186 A C -0.120 177.555 177.584 0.152 0.000 1.187 186 A CA -0.793 51.370 52.037 0.209 0.000 0.825 186 A CB 0.625 19.860 19.000 0.392 0.000 1.164 186 A HN 0.621 nan 8.150 nan 0.000 0.498 187 Q N 1.170 121.026 119.800 0.093 0.000 2.286 187 Q HA 0.391 4.731 4.340 0.000 0.000 0.257 187 Q C -0.725 175.261 176.000 -0.023 0.000 0.941 187 Q CA -0.111 55.714 55.803 0.037 0.000 0.912 187 Q CB 1.568 30.312 28.738 0.011 0.000 1.192 187 Q HN 0.419 nan 8.270 nan 0.000 0.410 188 V N 1.647 121.527 119.914 -0.056 0.000 2.384 188 V HA 0.724 4.845 4.120 0.000 0.000 0.287 188 V C -0.331 175.652 176.094 -0.185 0.000 1.020 188 V CA -0.760 61.425 62.300 -0.192 0.000 0.850 188 V CB 1.432 33.207 31.823 -0.081 0.000 0.987 188 V HN 0.816 nan 8.190 nan 0.000 0.436 189 A N 4.072 126.727 122.820 -0.276 0.000 2.386 189 A HA 1.034 5.354 4.320 0.000 0.000 0.311 189 A C -0.346 176.984 177.584 -0.423 0.000 1.068 189 A CA -0.200 51.674 52.037 -0.272 0.000 0.743 189 A CB 1.877 20.762 19.000 -0.191 0.000 1.258 189 A HN 1.504 nan 8.150 nan 0.000 0.429 190 A N 0.841 123.329 122.820 -0.552 0.000 2.594 190 A HA 0.741 5.061 4.320 0.000 0.000 0.295 190 A C -1.511 175.708 177.584 -0.608 0.000 1.071 190 A CA -0.461 51.065 52.037 -0.852 0.000 0.685 190 A CB 1.462 19.238 19.000 -2.040 0.000 1.285 190 A HN 1.457 nan 8.150 nan 0.000 0.405 191 V N 1.951 121.549 119.914 -0.527 0.000 2.483 191 V HA 0.477 4.598 4.120 0.000 0.000 0.297 191 V C -0.639 175.219 176.094 -0.393 0.000 1.027 191 V CA -0.273 61.807 62.300 -0.366 0.000 0.855 191 V CB 1.314 32.991 31.823 -0.243 0.000 0.995 191 V HN 0.735 nan 8.190 nan 0.000 0.424 192 L N 4.722 125.689 121.223 -0.427 0.000 2.317 192 L HA 0.702 5.042 4.340 0.000 0.000 0.281 192 L C -0.247 176.343 176.870 -0.466 0.000 1.024 192 L CA -0.630 53.908 54.840 -0.504 0.000 0.810 192 L CB 1.640 43.362 42.059 -0.562 0.000 1.240 192 L HN 0.531 nan 8.230 nan 0.000 0.427 193 K N 4.182 124.246 120.400 -0.559 0.000 2.468 193 K HA 0.734 5.054 4.320 0.000 0.000 0.252 193 K C -1.375 175.067 176.600 -0.264 0.000 0.932 193 K CA -0.546 55.566 56.287 -0.290 0.000 0.794 193 K CB 3.070 35.414 32.500 -0.261 0.000 1.241 193 K HN 0.437 nan 8.250 nan 0.000 0.428 194 I N 1.734 122.315 120.570 0.018 0.000 2.647 194 I HA 0.303 4.473 4.170 0.000 0.000 0.295 194 I C -1.039 175.174 176.117 0.161 0.000 1.078 194 I CA -0.730 60.659 61.300 0.148 0.000 1.048 194 I CB 2.460 40.614 38.000 0.258 0.000 1.239 194 I HN 0.522 nan 8.210 nan 0.000 0.421 195 Q N 4.847 124.768 119.800 0.202 0.000 2.271 195 Q HA 0.678 5.019 4.340 0.000 0.000 0.268 195 Q C -2.163 174.004 176.000 0.279 0.000 1.021 195 Q CA -0.556 55.370 55.803 0.204 0.000 0.802 195 Q CB 2.932 31.767 28.738 0.163 0.000 1.282 195 Q HN 0.515 nan 8.270 nan 0.000 0.431 196 V N 3.359 123.443 119.914 0.285 0.000 2.656 196 V HA 0.452 4.572 4.120 0.000 0.000 0.307 196 V C -1.005 175.339 176.094 0.417 0.000 1.051 196 V CA -0.679 61.834 62.300 0.355 0.000 0.893 196 V CB 1.944 33.944 31.823 0.295 0.000 0.999 196 V HN 0.816 nan 8.190 nan 0.000 0.426 197 H N 3.803 123.098 119.070 0.376 0.000 2.658 197 H HA 0.502 5.058 4.556 0.000 0.000 0.337 197 H C -2.145 173.529 175.328 0.576 0.000 1.009 197 H CA -0.539 55.746 56.048 0.395 0.000 1.231 197 H CB 1.689 31.639 29.762 0.312 0.000 1.508 197 H HN 0.729 nan 8.280 nan 0.000 0.517 198 Y N 6.348 126.817 120.300 0.283 0.000 2.341 198 Y HA 0.215 4.765 4.550 0.000 0.000 0.338 198 Y C -1.258 174.716 175.900 0.124 0.000 0.965 198 Y CA -0.722 57.486 58.100 0.179 0.000 1.108 198 Y CB 0.771 39.312 38.460 0.134 0.000 1.180 198 Y HN 0.679 nan 8.280 nan 0.000 0.458 199 Y N 2.404 122.318 120.300 -0.643 0.000 2.742 199 Y HA 0.396 4.946 4.550 0.000 0.000 0.248 199 Y C -0.355 175.236 175.900 -0.515 0.000 1.132 199 Y CA -0.909 56.941 58.100 -0.417 0.000 1.142 199 Y CB -0.228 38.033 38.460 -0.331 0.000 1.222 199 Y HN 0.537 nan 8.280 nan 0.000 0.575 200 E N 2.792 122.430 120.200 -0.936 0.000 2.220 200 E HA 0.011 4.361 4.350 0.000 0.000 0.272 200 E C -0.305 176.086 176.600 -0.348 0.000 1.099 200 E CA 0.144 56.050 56.400 -0.824 0.000 0.907 200 E CB 0.094 29.468 29.700 -0.544 0.000 1.022 200 E HN 0.408 nan 8.360 nan 0.000 0.428 201 D N 3.034 123.229 120.400 -0.342 0.000 2.701 201 D HA -0.198 4.442 4.640 0.000 0.000 0.235 201 D C -0.075 176.209 176.300 -0.026 0.000 1.155 201 D CA 1.457 55.373 54.000 -0.140 0.000 0.649 201 D CB -1.102 39.641 40.800 -0.096 0.000 1.050 201 D HN 0.728 nan 8.370 nan 0.000 0.425 202 G N -0.269 108.532 108.800 0.001 0.000 2.325 202 G HA2 0.391 4.352 3.960 0.000 0.000 0.295 202 G HA3 0.391 4.352 3.960 0.000 0.000 0.295 202 G C -1.673 173.318 174.900 0.151 0.000 1.274 202 G CA -0.372 44.779 45.100 0.085 0.000 0.857 202 G HN 0.202 nan 8.290 nan 0.000 0.499 203 N N -0.567 118.252 118.700 0.197 0.000 2.629 203 N HA 0.510 5.250 4.740 0.000 0.000 0.277 203 N C -1.593 174.084 175.510 0.279 0.000 1.188 203 N CA -0.278 52.947 53.050 0.291 0.000 0.835 203 N CB 1.751 40.370 38.487 0.219 0.000 1.420 203 N HN 0.538 nan 8.380 nan 0.000 0.542 204 V N 3.374 123.510 119.914 0.370 0.000 2.487 204 V HA 0.550 4.671 4.120 0.000 0.000 0.298 204 V C -0.489 175.815 176.094 0.350 0.000 1.028 204 V CA -0.539 61.935 62.300 0.290 0.000 0.860 204 V CB 1.741 33.715 31.823 0.251 0.000 0.991 204 V HN 0.556 nan 8.190 nan 0.000 0.427 205 Q N 3.308 123.247 119.800 0.232 0.000 2.347 205 Q HA 0.557 4.898 4.340 0.000 0.000 0.271 205 Q C -1.395 174.695 176.000 0.150 0.000 1.064 205 Q CA -0.970 54.966 55.803 0.222 0.000 0.800 205 Q CB 3.210 32.035 28.738 0.144 0.000 1.304 205 Q HN 0.596 nan 8.270 nan 0.000 0.438 206 L N 2.706 124.033 121.223 0.172 0.000 2.276 206 L HA 0.451 4.791 4.340 0.000 0.000 0.286 206 L C -1.334 175.614 176.870 0.131 0.000 1.061 206 L CA -0.206 54.715 54.840 0.135 0.000 0.807 206 L CB 1.268 43.437 42.059 0.184 0.000 1.177 206 L HN 0.415 nan 8.230 nan 0.000 0.429 207 V N 4.769 124.740 119.914 0.094 0.000 2.483 207 V HA 0.710 4.830 4.120 0.000 0.000 0.297 207 V C -0.317 175.840 176.094 0.105 0.000 1.027 207 V CA -0.318 62.039 62.300 0.095 0.000 0.855 207 V CB 1.542 33.404 31.823 0.064 0.000 0.995 207 V HN 0.871 nan 8.190 nan 0.000 0.424 208 S N 3.512 119.297 115.700 0.141 0.000 2.556 208 S HA 0.876 5.346 4.470 0.000 0.000 0.271 208 S C -1.333 173.406 174.600 0.232 0.000 1.135 208 S CA -0.519 57.784 58.200 0.171 0.000 0.858 208 S CB 1.627 64.946 63.200 0.199 0.000 1.114 208 S HN 1.216 nan 8.310 nan 0.000 0.468 209 H N 0.479 119.583 119.070 0.057 0.000 3.042 209 H HA 0.733 5.290 4.556 0.000 0.000 0.346 209 H C -1.376 173.841 175.328 -0.185 0.000 1.294 209 H CA -0.892 55.103 56.048 -0.089 0.000 1.141 209 H CB 1.307 30.987 29.762 -0.137 0.000 1.872 209 H HN 0.596 nan 8.280 nan 0.000 0.541 210 K N 1.596 121.746 120.400 -0.417 0.000 2.468 210 K HA 0.281 4.601 4.320 0.000 0.000 0.252 210 K C -1.602 174.810 176.600 -0.312 0.000 0.932 210 K CA -0.856 55.157 56.287 -0.457 0.000 0.794 210 K CB 1.721 33.818 32.500 -0.672 0.000 1.241 210 K HN 0.719 nan 8.250 nan 0.000 0.428 211 D N 4.015 124.287 120.400 -0.213 0.000 2.198 211 D HA 0.312 4.953 4.640 0.000 0.000 0.245 211 D C -0.075 176.094 176.300 -0.219 0.000 1.079 211 D CA -0.202 53.682 54.000 -0.192 0.000 0.854 211 D CB 1.132 41.867 40.800 -0.109 0.000 1.148 211 D HN 0.330 nan 8.370 nan 0.000 0.456 212 I N 1.549 121.943 120.570 -0.294 0.000 2.441 212 I HA 0.276 4.447 4.170 0.000 0.000 0.295 212 I C 0.015 176.011 176.117 -0.202 0.000 0.994 212 I CA -0.572 60.579 61.300 -0.248 0.000 1.144 212 I CB 1.648 39.421 38.000 -0.378 0.000 1.314 212 I HN 0.266 nan 8.210 nan 0.000 0.445 213 Q N 4.483 124.222 119.800 -0.101 0.000 2.304 213 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 213 Q C -1.820 174.172 176.000 -0.014 0.000 1.035 213 Q CA -0.368 55.393 55.803 -0.071 0.000 0.781 213 Q CB 2.488 31.191 28.738 -0.058 0.000 1.261 213 Q HN 0.683 nan 8.270 nan 0.000 0.444 214 D N 0.464 120.866 120.400 0.002 0.000 2.851 214 D HA 0.527 5.168 4.640 0.000 0.000 0.339 214 D C -1.750 174.582 176.300 0.054 0.000 1.347 214 D CA 0.009 54.039 54.000 0.050 0.000 0.888 214 D CB 2.000 42.865 40.800 0.108 0.000 1.431 214 D HN 0.548 nan 8.370 nan 0.000 0.509 215 S N -0.759 114.994 115.700 0.089 0.000 2.537 215 S HA 0.750 5.221 4.470 0.000 0.000 0.270 215 S C -1.072 173.616 174.600 0.147 0.000 1.142 215 S CA -0.656 57.609 58.200 0.107 0.000 0.870 215 S CB 1.134 64.382 63.200 0.081 0.000 1.112 215 S HN 0.799 nan 8.310 nan 0.000 0.466 216 V N -0.872 119.160 119.914 0.197 0.000 3.007 216 V HA 0.646 4.766 4.120 0.000 0.000 0.311 216 V C -0.712 175.507 176.094 0.209 0.000 1.120 216 V CA -1.098 61.338 62.300 0.226 0.000 0.980 216 V CB 1.701 33.733 31.823 0.349 0.000 1.033 216 V HN 0.926 nan 8.190 nan 0.000 0.429 217 Q N 1.248 121.143 119.800 0.159 0.000 2.337 217 Q HA 0.410 4.751 4.340 0.000 0.000 0.270 217 Q C -0.375 175.716 176.000 0.152 0.000 1.002 217 Q CA 0.190 56.069 55.803 0.127 0.000 0.888 217 Q CB 2.003 30.792 28.738 0.085 0.000 1.222 217 Q HN 0.781 nan 8.270 nan 0.000 0.400 218 V N 2.077 122.079 119.914 0.147 0.000 2.547 218 V HA 0.540 4.661 4.120 0.000 0.000 0.299 218 V C -0.145 176.036 176.094 0.145 0.000 1.040 218 V CA 0.183 62.586 62.300 0.170 0.000 0.913 218 V CB 1.934 33.867 31.823 0.183 0.000 0.992 218 V HN 0.924 nan 8.190 nan 0.000 0.449 219 S N 2.799 118.598 115.700 0.165 0.000 4.019 219 S HA 0.346 4.816 4.470 0.000 0.000 0.199 219 S C 0.076 174.761 174.600 0.142 0.000 1.177 219 S CA 0.298 58.564 58.200 0.111 0.000 1.478 219 S CB 0.737 63.949 63.200 0.021 0.000 1.580 219 S HN 0.913 nan 8.310 nan 0.000 0.766 220 S N 1.989 117.672 115.700 -0.028 0.000 2.603 220 S HA 0.139 4.609 4.470 0.000 0.000 0.268 220 S C 0.924 175.197 174.600 -0.544 0.000 1.317 220 S CA 0.109 58.220 58.200 -0.148 0.000 1.012 220 S CB 0.303 63.410 63.200 -0.156 0.000 0.926 220 S HN 0.603 nan 8.310 nan 0.000 0.539 221 D N 3.154 123.047 120.400 -0.845 0.000 2.106 221 D HA -0.163 4.477 4.640 0.000 0.000 0.191 221 D C 1.931 177.637 176.300 -0.991 0.000 0.997 221 D CA 1.716 54.720 54.000 -1.660 0.000 0.834 221 D CB -1.051 38.984 40.800 -1.274 0.000 0.956 221 D HN 0.340 nan 8.370 nan 0.000 0.448 222 V N 0.593 120.163 119.914 -0.573 0.000 2.358 222 V HA -0.234 3.887 4.120 0.000 0.000 0.246 222 V C 2.759 178.645 176.094 -0.346 0.000 1.047 222 V CA 1.986 64.054 62.300 -0.387 0.000 1.035 222 V CB -0.818 30.853 31.823 -0.252 0.000 0.658 222 V HN 0.182 nan 8.190 nan 0.000 0.452 223 Q N 0.172 119.783 119.800 -0.314 0.000 2.167 223 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 223 Q C 2.137 177.965 176.000 -0.287 0.000 0.970 223 Q CA 2.240 57.903 55.803 -0.234 0.000 0.855 223 Q CB -0.548 28.095 28.738 -0.158 0.000 0.911 223 Q HN 0.663 nan 8.270 nan 0.000 0.438 224 T N 0.054 114.353 114.554 -0.424 0.000 2.812 224 T HA -0.040 4.310 4.350 0.000 0.000 0.264 224 T C 1.764 175.995 174.700 -0.782 0.000 1.042 224 T CA 1.169 62.939 62.100 -0.549 0.000 1.140 224 T CB -0.615 67.944 68.868 -0.515 0.000 0.870 224 T HN 0.433 nan 8.240 nan 0.000 0.445 225 A N 2.170 124.581 122.820 -0.682 0.000 1.903 225 A HA -0.243 4.077 4.320 0.000 0.000 0.219 225 A C 2.254 179.654 177.584 -0.307 0.000 1.191 225 A CA 1.965 53.707 52.037 -0.492 0.000 0.638 225 A CB -0.568 18.221 19.000 -0.352 0.000 0.823 225 A HN 0.493 nan 8.150 nan 0.000 0.451 226 K N -0.697 119.552 120.400 -0.252 0.000 2.057 226 K HA -0.146 4.174 4.320 0.000 0.000 0.207 226 K C 2.035 178.564 176.600 -0.118 0.000 1.049 226 K CA 1.388 57.584 56.287 -0.152 0.000 0.931 226 K CB -0.167 32.258 32.500 -0.124 0.000 0.714 226 K HN 0.443 nan 8.250 nan 0.000 0.440 227 E N 0.546 120.668 120.200 -0.129 0.000 2.051 227 E HA -0.159 4.192 4.350 0.000 0.000 0.192 227 E C 2.011 178.669 176.600 0.096 0.000 0.991 227 E CA 1.286 57.676 56.400 -0.017 0.000 0.799 227 E CB -0.343 29.360 29.700 0.004 0.000 0.748 227 E HN 0.373 nan 8.360 nan 0.000 0.449 228 F N 0.301 120.103 119.950 -0.246 0.000 2.069 228 F HA -0.221 4.307 4.527 0.000 0.000 0.298 228 F C 2.448 178.039 175.800 -0.349 0.000 1.113 228 F CA 0.128 57.882 58.000 -0.410 0.000 1.214 228 F CB -0.219 38.263 39.000 -0.864 0.000 0.978 228 F HN 0.021 nan 8.300 nan 0.000 0.474 229 I N 0.712 121.202 120.570 -0.133 0.000 2.286 229 I HA -0.280 3.890 4.170 0.000 0.000 0.248 229 I C 2.215 178.141 176.117 -0.317 0.000 1.115 229 I CA 1.459 62.575 61.300 -0.306 0.000 1.392 229 I CB -0.625 37.244 38.000 -0.218 0.000 1.065 229 I HN -0.051 nan 8.210 nan 0.000 0.418 230 K N 0.571 120.880 120.400 -0.152 0.000 2.057 230 K HA -0.135 4.185 4.320 0.000 0.000 0.207 230 K C 2.006 178.542 176.600 -0.106 0.000 1.049 230 K CA 1.313 57.542 56.287 -0.097 0.000 0.931 230 K CB -0.060 32.422 32.500 -0.029 0.000 0.714 230 K HN 0.093 nan 8.250 nan 0.000 0.440 231 I N 1.275 121.789 120.570 -0.093 0.000 2.179 231 I HA -0.266 3.905 4.170 0.000 0.000 0.242 231 I C 2.243 178.189 176.117 -0.284 0.000 1.088 231 I CA 1.475 62.725 61.300 -0.083 0.000 1.357 231 I CB -0.907 37.106 38.000 0.023 0.000 1.051 231 I HN 0.235 nan 8.210 nan 0.000 0.409 232 I N 0.596 120.787 120.570 -0.633 0.000 2.208 232 I HA -0.318 3.852 4.170 0.000 0.000 0.245 232 I C 2.631 178.498 176.117 -0.418 0.000 1.097 232 I CA 1.549 62.257 61.300 -0.986 0.000 1.363 232 I CB -0.387 36.898 38.000 -1.192 0.000 1.051 232 I HN 0.333 nan 8.210 nan 0.000 0.413 233 E N 1.216 121.161 120.200 -0.425 0.000 2.051 233 E HA -0.244 4.107 4.350 0.000 0.000 0.192 233 E C 1.947 178.577 176.600 0.051 0.000 0.991 233 E CA 1.473 57.787 56.400 -0.144 0.000 0.799 233 E CB 0.060 29.716 29.700 -0.072 0.000 0.748 233 E HN 0.418 nan 8.360 nan 0.000 0.449 234 N N 0.565 119.286 118.700 0.035 0.000 2.120 234 N HA -0.145 4.595 4.740 0.000 0.000 0.188 234 N C 1.596 177.207 175.510 0.169 0.000 1.024 234 N CA 1.412 54.522 53.050 0.100 0.000 0.852 234 N CB -0.506 38.030 38.487 0.081 0.000 1.003 234 N HN 0.275 nan 8.380 nan 0.000 0.424 235 A N 1.349 124.300 122.820 0.218 0.000 1.873 235 A HA -0.102 4.218 4.320 0.000 0.000 0.215 235 A C 2.073 179.910 177.584 0.422 0.000 1.186 235 A CA 1.254 53.499 52.037 0.348 0.000 0.616 235 A CB -0.445 18.901 19.000 0.577 0.000 0.823 235 A HN 0.314 nan 8.150 nan 0.000 0.442 236 E N -0.041 120.438 120.200 0.465 0.000 2.106 236 E HA -0.167 4.183 4.350 0.000 0.000 0.192 236 E C 1.706 178.536 176.600 0.383 0.000 0.984 236 E CA 1.056 57.794 56.400 0.563 0.000 0.806 236 E CB -0.233 29.817 29.700 0.584 0.000 0.750 236 E HN 0.505 nan 8.360 nan 0.000 0.458 237 N N 1.159 120.012 118.700 0.255 0.000 2.120 237 N HA -0.185 4.555 4.740 0.000 0.000 0.188 237 N C 1.702 177.323 175.510 0.184 0.000 1.024 237 N CA 0.953 54.107 53.050 0.173 0.000 0.852 237 N CB -0.221 38.350 38.487 0.140 0.000 1.003 237 N HN 0.287 nan 8.380 nan 0.000 0.424 238 E N -0.448 119.883 120.200 0.219 0.000 2.085 238 E HA -0.235 4.115 4.350 0.000 0.000 0.194 238 E C 1.800 178.559 176.600 0.264 0.000 0.994 238 E CA 0.882 57.405 56.400 0.206 0.000 0.801 238 E CB -0.157 29.664 29.700 0.200 0.000 0.743 238 E HN 0.364 nan 8.360 nan 0.000 0.453 239 Y N 1.499 121.917 120.300 0.196 0.000 2.114 239 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 239 Y C 2.105 178.136 175.900 0.218 0.000 1.143 239 Y CA 2.114 60.343 58.100 0.214 0.000 1.135 239 Y CB -0.537 38.104 38.460 0.303 0.000 0.980 239 Y HN 0.093 nan 8.280 nan 0.000 0.499 240 Q N -0.828 119.046 119.800 0.124 0.000 2.096 240 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 240 Q C 2.163 178.163 176.000 0.001 0.000 0.982 240 Q CA 2.523 58.317 55.803 -0.015 0.000 0.850 240 Q CB -0.420 28.324 28.738 0.009 0.000 0.901 240 Q HN 0.412 nan 8.270 nan 0.000 0.422 241 T N 0.710 115.296 114.554 0.054 0.000 2.720 241 T HA -0.195 4.155 4.350 0.000 0.000 0.268 241 T C 1.876 176.611 174.700 0.058 0.000 1.037 241 T CA 1.297 63.428 62.100 0.051 0.000 1.144 241 T CB -0.334 68.574 68.868 0.066 0.000 0.864 241 T HN 0.434 nan 8.240 nan 0.000 0.444 242 A N 0.783 123.653 122.820 0.083 0.000 1.930 242 A HA 0.021 4.341 4.320 0.000 0.000 0.217 242 A C 2.272 179.895 177.584 0.064 0.000 1.175 242 A CA 1.053 53.142 52.037 0.087 0.000 0.627 242 A CB -0.694 18.389 19.000 0.140 0.000 0.815 242 A HN 0.523 nan 8.150 nan 0.000 0.443 243 I N -0.413 120.168 120.570 0.018 0.000 2.179 243 I HA -0.224 3.946 4.170 0.000 0.000 0.242 243 I C 2.686 178.908 176.117 0.175 0.000 1.088 243 I CA 1.426 62.754 61.300 0.046 0.000 1.357 243 I CB -0.254 37.713 38.000 -0.056 0.000 1.051 243 I HN 0.225 nan 8.210 nan 0.000 0.409 244 S N 0.254 116.016 115.700 0.103 0.000 2.370 244 S HA -0.224 4.246 4.470 0.000 0.000 0.226 244 S C 1.839 176.508 174.600 0.114 0.000 1.033 244 S CA 1.428 59.683 58.200 0.092 0.000 1.011 244 S CB -0.312 62.895 63.200 0.012 0.000 0.852 244 S HN 0.472 nan 8.310 nan 0.000 0.457 245 E N 0.978 121.228 120.200 0.083 0.000 2.150 245 E HA -0.087 4.263 4.350 0.000 0.000 0.193 245 E C 1.746 178.388 176.600 0.071 0.000 0.985 245 E CA 0.751 57.192 56.400 0.068 0.000 0.814 245 E CB -0.143 29.589 29.700 0.054 0.000 0.752 245 E HN 0.365 nan 8.360 nan 0.000 0.466 246 N N 0.245 118.987 118.700 0.070 0.000 2.142 246 N HA -0.132 4.608 4.740 0.000 0.000 0.186 246 N C 1.549 177.057 175.510 -0.005 0.000 1.023 246 N CA 0.972 54.031 53.050 0.014 0.000 0.852 246 N CB -0.388 38.079 38.487 -0.032 0.000 0.998 246 N HN 0.239 nan 8.380 nan 0.000 0.424 247 Y N 1.309 121.601 120.300 -0.012 0.000 2.165 247 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 247 Y C 2.724 178.614 175.900 -0.017 0.000 1.155 247 Y CA 1.577 59.663 58.100 -0.024 0.000 1.164 247 Y CB -0.158 38.279 38.460 -0.038 0.000 0.978 247 Y HN 0.089 nan 8.280 nan 0.000 0.513 248 Q N -0.359 119.533 119.800 0.152 0.000 2.079 248 Q HA -0.135 4.206 4.340 0.000 0.000 0.200 248 Q C 2.091 178.130 176.000 0.065 0.000 0.974 248 Q CA 2.344 58.201 55.803 0.089 0.000 0.840 248 Q CB -0.409 28.367 28.738 0.064 0.000 0.898 248 Q HN 0.333 nan 8.270 nan 0.000 0.430 249 T N 0.167 114.752 114.554 0.052 0.000 2.777 249 T HA -0.075 4.275 4.350 0.000 0.000 0.266 249 T C 1.681 176.404 174.700 0.038 0.000 1.040 249 T CA 1.445 63.568 62.100 0.038 0.000 1.141 249 T CB -0.161 68.723 68.868 0.026 0.000 0.868 249 T HN 0.287 nan 8.240 nan 0.000 0.444 250 M N 1.029 120.641 119.600 0.020 0.000 2.213 250 M HA -0.081 4.399 4.480 0.000 0.000 0.263 250 M C 2.511 178.859 176.300 0.080 0.000 1.062 250 M CA 1.199 56.511 55.300 0.020 0.000 1.105 250 M CB -0.307 32.254 32.600 -0.064 0.000 1.385 250 M HN 0.156 nan 8.290 nan 0.000 0.417 251 S N 0.061 115.807 115.700 0.077 0.000 2.377 251 S HA -0.083 4.387 4.470 0.000 0.000 0.223 251 S C 1.299 175.989 174.600 0.150 0.000 1.030 251 S CA 1.027 59.294 58.200 0.113 0.000 0.970 251 S CB -0.195 63.049 63.200 0.075 0.000 0.830 251 S HN 0.421 nan 8.310 nan 0.000 0.473 252 D N 0.390 120.848 120.400 0.097 0.000 2.333 252 D HA 0.128 4.768 4.640 0.000 0.000 0.208 252 D C 1.413 177.751 176.300 0.063 0.000 0.984 252 D CA 0.830 54.875 54.000 0.076 0.000 0.873 252 D CB 0.153 40.984 40.800 0.052 0.000 0.935 252 D HN 0.328 nan 8.370 nan 0.000 0.521 253 T N -1.146 113.448 114.554 0.067 0.000 3.330 253 T HA 0.022 4.372 4.350 0.000 0.000 0.240 253 T C 1.895 176.624 174.700 0.049 0.000 0.988 253 T CA 0.467 62.594 62.100 0.044 0.000 1.253 253 T CB -0.300 68.587 68.868 0.033 0.000 1.163 253 T HN -0.093 nan 8.240 nan 0.000 0.382 254 T N 2.657 117.250 114.554 0.065 0.000 2.674 254 T HA -0.031 4.319 4.350 0.000 0.000 0.265 254 T C 1.632 176.391 174.700 0.100 0.000 1.039 254 T CA 1.298 63.438 62.100 0.066 0.000 1.150 254 T CB -0.523 68.383 68.868 0.064 0.000 0.864 254 T HN 0.231 nan 8.240 nan 0.000 0.427 255 F N 2.292 122.238 119.950 -0.006 0.000 2.102 255 F HA -0.025 4.502 4.527 0.000 0.000 0.298 255 F C 2.192 177.992 175.800 0.001 0.000 1.105 255 F CA 1.205 59.203 58.000 -0.002 0.000 1.239 255 F CB -0.313 38.686 39.000 -0.001 0.000 0.991 255 F HN -0.035 nan 8.300 nan 0.000 0.474 256 K N 0.108 120.461 120.400 -0.078 0.000 2.074 256 K HA -0.189 4.131 4.320 0.000 0.000 0.209 256 K C 2.234 178.733 176.600 -0.169 0.000 1.048 256 K CA 1.436 57.620 56.287 -0.171 0.000 0.926 256 K CB -0.632 31.848 32.500 -0.034 0.000 0.713 256 K HN 0.368 nan 8.250 nan 0.000 0.444 257 A N 1.118 123.882 122.820 -0.092 0.000 2.067 257 A HA -0.069 4.251 4.320 0.000 0.000 0.219 257 A C 2.045 179.575 177.584 -0.092 0.000 1.158 257 A CA 0.951 52.945 52.037 -0.072 0.000 0.661 257 A CB -0.415 18.566 19.000 -0.032 0.000 0.801 257 A HN 0.150 nan 8.150 nan 0.000 0.452 258 L N -1.691 119.457 121.223 -0.125 0.000 2.056 258 L HA -0.003 4.337 4.340 0.000 0.000 0.207 258 L C 1.520 178.309 176.870 -0.135 0.000 1.078 258 L CA 1.011 55.786 54.840 -0.109 0.000 0.749 258 L CB -0.064 41.943 42.059 -0.088 0.000 0.901 258 L HN 0.400 nan 8.230 nan 0.000 0.433 259 R N -0.512 119.855 120.500 -0.223 0.000 2.535 259 R HA 0.324 4.664 4.340 0.000 0.000 0.274 259 R C -0.828 175.354 176.300 -0.197 0.000 1.090 259 R CA -0.691 55.301 56.100 -0.179 0.000 0.930 259 R CB 1.537 31.739 30.300 -0.163 0.000 1.223 259 R HN -0.005 nan 8.270 nan 0.000 0.441 260 R N 2.055 122.481 120.500 -0.122 0.000 2.694 260 R HA 0.013 4.353 4.340 0.000 0.000 0.268 260 R C 0.928 177.175 176.300 -0.088 0.000 1.061 260 R CA 0.088 56.129 56.100 -0.098 0.000 1.133 260 R CB 0.663 30.924 30.300 -0.066 0.000 1.020 260 R HN 0.662 nan 8.270 nan 0.000 0.475 261 Q N 0.538 120.298 119.800 -0.067 0.000 2.083 261 Q HA 0.014 4.355 4.340 0.000 0.000 0.198 261 Q C 0.283 176.271 176.000 -0.020 0.000 0.969 261 Q CA 1.042 56.824 55.803 -0.036 0.000 0.838 261 Q CB 0.193 28.922 28.738 -0.016 0.000 0.900 261 Q HN 0.414 nan 8.270 nan 0.000 0.436 262 L N -0.286 120.922 121.223 -0.024 0.000 2.415 262 L HA 0.447 4.787 4.340 0.000 0.000 0.256 262 L C -2.462 174.389 176.870 -0.032 0.000 1.010 262 L CA -2.500 52.328 54.840 -0.020 0.000 0.826 262 L CB 2.125 44.176 42.059 -0.012 0.000 1.405 262 L HN -0.144 nan 8.230 nan 0.000 0.410 263 P HA -0.003 nan 4.420 nan 0.000 0.271 263 P C 0.923 178.198 177.300 -0.041 0.000 1.244 263 P CA -0.460 62.611 63.100 -0.049 0.000 0.793 263 P CB 0.456 32.116 31.700 -0.066 0.000 0.984 264 V N -1.611 118.278 119.914 -0.041 0.000 2.568 264 V HA -0.237 3.884 4.120 0.000 0.000 0.253 264 V C 1.777 177.853 176.094 -0.031 0.000 1.072 264 V CA 2.434 64.714 62.300 -0.034 0.000 1.084 264 V CB -2.561 29.242 31.823 -0.033 0.000 0.676 264 V HN 0.695 nan 8.190 nan 0.000 0.469 265 T N -2.567 111.965 114.554 -0.036 0.000 3.051 265 T HA -0.084 4.266 4.350 0.000 0.000 0.269 265 T C 1.278 175.963 174.700 -0.024 0.000 1.127 265 T CA 0.848 62.929 62.100 -0.032 0.000 1.107 265 T CB -0.622 68.222 68.868 -0.040 0.000 0.898 265 T HN 0.620 nan 8.240 nan 0.000 0.517 266 R N 0.149 120.635 120.500 -0.023 0.000 3.758 266 R HA -0.132 4.208 4.340 0.000 0.000 0.299 266 R C -0.073 176.220 176.300 -0.011 0.000 1.182 266 R CA 1.012 57.103 56.100 -0.015 0.000 0.809 266 R CB -2.610 27.683 30.300 -0.011 0.000 1.249 266 R HN 0.578 nan 8.270 nan 0.000 0.497 267 T N -0.704 113.841 114.554 -0.015 0.000 2.896 267 T HA 0.407 4.757 4.350 0.000 0.000 0.297 267 T C -0.458 174.235 174.700 -0.012 0.000 1.108 267 T CA -0.896 61.199 62.100 -0.008 0.000 1.004 267 T CB 1.476 70.339 68.868 -0.009 0.000 1.159 267 T HN 0.094 nan 8.240 nan 0.000 0.499 268 K N 1.846 122.251 120.400 0.008 0.000 2.286 268 K HA 0.289 4.610 4.320 0.000 0.000 0.256 268 K C 0.319 176.904 176.600 -0.024 0.000 0.999 268 K CA -0.242 56.056 56.287 0.019 0.000 0.908 268 K CB 0.374 32.917 32.500 0.072 0.000 0.981 268 K HN 0.510 nan 8.250 nan 0.000 0.500 269 I N 1.658 122.179 120.570 -0.081 0.000 2.710 269 I HA -0.129 4.041 4.170 0.000 0.000 0.286 269 I C 0.625 176.611 176.117 -0.220 0.000 1.181 269 I CA 0.158 61.285 61.300 -0.288 0.000 1.430 269 I CB 0.221 37.807 38.000 -0.690 0.000 1.367 269 I HN 0.513 nan 8.210 nan 0.000 0.577 270 D N 5.991 126.275 120.400 -0.195 0.000 2.393 270 D HA 0.049 4.690 4.640 0.000 0.000 0.232 270 D C 0.446 176.691 176.300 -0.091 0.000 1.192 270 D CA -0.194 53.767 54.000 -0.064 0.000 0.882 270 D CB 0.415 41.193 40.800 -0.037 0.000 1.038 270 D HN 0.332 nan 8.370 nan 0.000 0.499 271 W N 2.762 124.062 121.300 -0.001 0.000 2.436 271 W HA -0.078 4.583 4.660 0.001 0.000 0.284 271 W C 1.781 178.300 176.519 -0.000 0.000 1.225 271 W CA 0.074 57.419 57.345 -0.000 0.000 1.271 271 W CB -0.122 29.338 29.460 0.000 0.000 1.114 271 W HN 0.394 nan 8.180 nan 0.000 0.559 272 N N 0.540 119.355 118.700 0.192 0.000 2.166 272 N HA -0.180 4.561 4.740 0.000 0.000 0.186 272 N C 1.536 177.082 175.510 0.060 0.000 1.019 272 N CA 1.446 54.563 53.050 0.112 0.000 0.856 272 N CB -0.749 37.786 38.487 0.080 0.000 0.993 272 N HN 0.229 nan 8.380 nan 0.000 0.426 273 K N 0.579 120.993 120.400 0.024 0.000 2.026 273 K HA -0.046 4.274 4.320 0.000 0.000 0.208 273 K C 1.892 178.474 176.600 -0.030 0.000 1.048 273 K CA 0.800 57.079 56.287 -0.014 0.000 0.929 273 K CB -0.224 32.250 32.500 -0.043 0.000 0.713 273 K HN -0.028 nan 8.250 nan 0.000 0.439 274 I N 1.261 121.792 120.570 -0.064 0.000 2.423 274 I HA -0.216 3.954 4.170 0.000 0.000 0.254 274 I C 1.579 177.694 176.117 -0.003 0.000 1.151 274 I CA 1.203 62.450 61.300 -0.089 0.000 1.421 274 I CB 0.090 37.950 38.000 -0.233 0.000 1.079 274 I HN 0.205 nan 8.210 nan 0.000 0.431 275 L N -0.976 120.275 121.223 0.047 0.000 2.509 275 L HA 0.057 4.397 4.340 0.000 0.000 0.222 275 L C 1.431 178.322 176.870 0.035 0.000 1.123 275 L CA -0.183 54.695 54.840 0.064 0.000 0.856 275 L CB -0.481 41.635 42.059 0.095 0.000 0.985 275 L HN 0.036 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.712 115.700 0.020 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.207 58.200 0.011 0.000 1.107 276 S CB 0.000 63.202 63.200 0.003 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517