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_S 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 0.000 176.082 176.094 -0.021 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 8 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 9 S N 1.250 116.936 115.700 -0.023 0.000 2.632 9 S HA 0.389 4.843 4.470 -0.027 0.000 0.267 9 S C 0.597 175.181 174.600 -0.026 0.000 1.276 9 S CA -0.191 57.996 58.200 -0.022 0.000 0.998 9 S CB 1.467 64.654 63.200 -0.022 0.000 0.953 9 S HN 0.702 nan 8.310 nan 0.000 0.547 10 D N 0.938 121.325 120.400 -0.023 0.000 2.144 10 D HA -0.074 4.550 4.640 -0.027 0.000 0.199 10 D C 1.798 178.081 176.300 -0.029 0.000 0.984 10 D CA 1.487 55.472 54.000 -0.024 0.000 0.834 10 D CB -0.192 40.598 40.800 -0.017 0.000 0.955 10 D HN 0.783 nan 8.370 nan 0.000 0.465 11 E N 0.065 120.249 120.200 -0.027 0.000 2.072 11 E HA -0.189 4.146 4.350 -0.027 0.000 0.191 11 E C 1.866 178.442 176.600 -0.041 0.000 0.985 11 E CA 0.870 57.252 56.400 -0.029 0.000 0.801 11 E CB 0.052 29.736 29.700 -0.026 0.000 0.750 11 E HN 0.145 nan 8.360 nan 0.000 0.452 12 E N 1.470 121.644 120.200 -0.044 0.000 2.106 12 E HA -0.153 4.181 4.350 -0.027 0.000 0.192 12 E C 1.632 178.186 176.600 -0.076 0.000 0.984 12 E CA 1.273 57.639 56.400 -0.057 0.000 0.806 12 E CB 0.104 29.775 29.700 -0.049 0.000 0.750 12 E HN 0.065 nan 8.360 nan 0.000 0.458 13 K N -0.305 120.056 120.400 -0.065 0.000 2.026 13 K HA -0.089 4.215 4.320 -0.027 0.000 0.208 13 K C 2.147 178.690 176.600 -0.095 0.000 1.048 13 K CA 1.367 57.608 56.287 -0.077 0.000 0.929 13 K CB -0.387 32.082 32.500 -0.051 0.000 0.713 13 K HN 0.083 nan 8.250 nan 0.000 0.439 14 V N 1.756 121.627 119.914 -0.071 0.000 2.667 14 V HA -0.182 3.922 4.120 -0.027 0.000 0.252 14 V C 2.397 178.441 176.094 -0.083 0.000 1.065 14 V CA 1.324 63.582 62.300 -0.070 0.000 1.083 14 V CB -0.366 31.433 31.823 -0.040 0.000 0.692 14 V HN 0.272 nan 8.190 nan 0.000 0.468 15 R N -0.128 120.323 120.500 -0.081 0.000 2.081 15 R HA -0.135 4.189 4.340 -0.027 0.000 0.235 15 R C 2.202 178.405 176.300 -0.162 0.000 1.131 15 R CA 2.242 58.291 56.100 -0.085 0.000 0.960 15 R CB -0.376 29.878 30.300 -0.076 0.000 0.856 15 R HN 0.536 nan 8.270 nan 0.000 0.436 16 I N 0.863 121.294 120.570 -0.231 0.000 2.226 16 I HA -0.248 3.906 4.170 -0.027 0.000 0.245 16 I C 2.617 178.404 176.117 -0.550 0.000 1.100 16 I CA 1.278 62.311 61.300 -0.444 0.000 1.374 16 I CB -0.393 37.335 38.000 -0.453 0.000 1.057 16 I HN 0.304 nan 8.210 nan 0.000 0.413 17 A N 0.798 123.437 122.820 -0.302 0.000 1.877 17 A HA -0.195 4.109 4.320 -0.027 0.000 0.216 17 A C 2.561 180.057 177.584 -0.146 0.000 1.186 17 A CA 1.965 53.898 52.037 -0.173 0.000 0.620 17 A CB -0.908 18.026 19.000 -0.110 0.000 0.822 17 A HN 0.431 nan 8.150 nan 0.000 0.443 18 A N -0.157 122.565 122.820 -0.162 0.000 1.908 18 A HA -0.201 4.103 4.320 -0.027 0.000 0.218 18 A C 2.149 179.637 177.584 -0.160 0.000 1.181 18 A CA 2.135 54.065 52.037 -0.178 0.000 0.627 18 A CB -0.521 18.406 19.000 -0.122 0.000 0.818 18 A HN 0.591 nan 8.150 nan 0.000 0.445 19 K N -1.451 118.838 120.400 -0.185 0.000 2.032 19 K HA -0.183 4.121 4.320 -0.027 0.000 0.209 19 K C 1.737 178.241 176.600 -0.159 0.000 1.048 19 K CA 1.823 57.966 56.287 -0.240 0.000 0.927 19 K CB -0.374 32.002 32.500 -0.206 0.000 0.712 19 K HN 0.304 nan 8.250 nan 0.000 0.441 20 F N 1.580 121.469 119.950 -0.102 0.000 2.095 20 F HA -0.177 4.334 4.527 -0.026 0.000 0.298 20 F C 2.262 178.006 175.800 -0.094 0.000 1.104 20 F CA 0.911 58.880 58.000 -0.052 0.000 1.232 20 F CB -0.829 38.132 39.000 -0.064 0.000 0.987 20 F HN 0.030 nan 8.300 nan 0.000 0.475 21 I N -0.095 120.515 120.570 0.067 0.000 2.208 21 I HA -0.323 3.831 4.170 -0.027 0.000 0.245 21 I C 2.351 178.477 176.117 0.015 0.000 1.097 21 I CA 1.988 63.260 61.300 -0.047 0.000 1.363 21 I CB -0.760 37.211 38.000 -0.049 0.000 1.051 21 I HN 0.226 nan 8.210 nan 0.000 0.413 22 T N -3.397 111.157 114.554 -0.001 0.000 3.085 22 T HA -0.122 4.212 4.350 -0.027 0.000 0.263 22 T C 1.176 175.987 174.700 0.186 0.000 1.127 22 T CA 0.935 63.100 62.100 0.109 0.000 1.103 22 T CB -0.605 68.223 68.868 -0.065 0.000 0.921 22 T HN 0.494 nan 8.240 nan 0.000 0.510 23 H N 0.666 119.859 119.070 0.207 0.000 2.505 23 H HA 0.645 5.184 4.556 -0.028 0.000 0.289 23 H C 1.009 176.416 175.328 0.131 0.000 1.052 23 H CA -0.640 55.508 56.048 0.168 0.000 1.156 23 H CB 0.207 30.050 29.762 0.135 0.000 1.507 23 H HN 0.471 nan 8.280 nan 0.000 0.548 24 A N 2.896 125.861 122.820 0.242 0.000 2.520 24 A HA 0.127 4.431 4.320 -0.027 0.000 0.245 24 A C -1.896 175.841 177.584 0.254 0.000 1.072 24 A CA -1.076 51.033 52.037 0.120 0.000 0.761 24 A CB 0.100 19.051 19.000 -0.082 0.000 1.004 24 A HN 0.163 nan 8.150 nan 0.000 0.499 25 P HA 0.250 nan 4.420 nan 0.000 0.273 25 P C -2.757 174.666 177.300 0.205 0.000 1.250 25 P CA -1.489 61.679 63.100 0.114 0.000 0.793 25 P CB -0.593 31.079 31.700 -0.047 0.000 1.011 26 P HA 0.086 nan 4.420 nan 0.000 0.268 26 P C 1.028 178.248 177.300 -0.132 0.000 1.204 26 P CA 1.082 64.314 63.100 0.221 0.000 0.768 26 P CB -0.170 31.771 31.700 0.402 0.000 0.842 27 G N 2.632 111.077 108.800 -0.592 0.000 2.184 27 G HA2 -0.296 3.648 3.960 -0.027 0.000 0.264 27 G HA3 -0.296 3.648 3.960 -0.027 0.000 0.264 27 G C 0.389 175.036 174.900 -0.422 0.000 0.975 27 G CA 0.081 44.426 45.100 -1.258 0.000 0.642 27 G HN 0.610 nan 8.290 nan 0.000 0.536 28 E N -0.935 119.180 120.200 -0.142 0.000 2.685 28 E HA 0.370 4.704 4.350 -0.027 0.000 0.208 28 E C 1.249 177.820 176.600 -0.047 0.000 0.996 28 E CA -0.697 55.656 56.400 -0.077 0.000 1.054 28 E CB 0.158 29.810 29.700 -0.080 0.000 1.075 28 E HN 0.409 nan 8.360 nan 0.000 0.460 29 F N 2.228 122.090 119.950 -0.147 0.000 2.095 29 F HA -0.236 4.274 4.527 -0.028 0.000 0.298 29 F C 1.618 177.360 175.800 -0.096 0.000 1.104 29 F CA 1.732 59.589 58.000 -0.238 0.000 1.232 29 F CB 0.123 38.905 39.000 -0.363 0.000 0.987 29 F HN 0.024 nan 8.300 nan 0.000 0.475 30 N N 0.626 119.361 118.700 0.058 0.000 2.120 30 N HA -0.161 4.563 4.740 -0.027 0.000 0.188 30 N C 1.634 177.133 175.510 -0.017 0.000 1.024 30 N CA 1.625 54.699 53.050 0.041 0.000 0.852 30 N CB -0.530 38.004 38.487 0.079 0.000 1.003 30 N HN 0.338 nan 8.380 nan 0.000 0.424 31 E N 0.221 120.389 120.200 -0.054 0.000 2.051 31 E HA -0.047 4.287 4.350 -0.027 0.000 0.192 31 E C 2.093 178.622 176.600 -0.117 0.000 0.991 31 E CA 0.497 56.858 56.400 -0.065 0.000 0.799 31 E CB -0.438 29.223 29.700 -0.065 0.000 0.748 31 E HN 0.060 nan 8.360 nan 0.000 0.449 32 V N 0.666 120.471 119.914 -0.181 0.000 2.307 32 V HA -0.216 3.888 4.120 -0.027 0.000 0.245 32 V C 1.985 177.936 176.094 -0.238 0.000 1.045 32 V CA 1.714 63.882 62.300 -0.221 0.000 1.024 32 V CB -0.521 31.154 31.823 -0.248 0.000 0.651 32 V HN 0.232 nan 8.190 nan 0.000 0.449 33 F N 1.874 121.530 119.950 -0.490 0.000 2.091 33 F HA -0.239 4.272 4.527 -0.026 0.000 0.299 33 F C 2.366 178.056 175.800 -0.183 0.000 1.103 33 F CA 2.145 59.903 58.000 -0.404 0.000 1.228 33 F CB -0.441 38.242 39.000 -0.528 0.000 0.984 33 F HN 0.179 nan 8.300 nan 0.000 0.477 34 N N 0.720 119.327 118.700 -0.154 0.000 2.120 34 N HA -0.177 4.547 4.740 -0.027 0.000 0.188 34 N C 1.491 176.870 175.510 -0.218 0.000 1.024 34 N CA 1.601 54.543 53.050 -0.181 0.000 0.852 34 N CB -0.683 37.790 38.487 -0.024 0.000 1.003 34 N HN 0.362 nan 8.380 nan 0.000 0.424 35 D N 0.638 120.932 120.400 -0.176 0.000 2.092 35 D HA -0.105 4.519 4.640 -0.027 0.000 0.193 35 D C 2.142 178.343 176.300 -0.165 0.000 0.994 35 D CA 0.737 54.647 54.000 -0.149 0.000 0.828 35 D CB -0.508 40.206 40.800 -0.143 0.000 0.963 35 D HN -0.001 nan 8.370 nan 0.000 0.450 36 V N 0.990 120.784 119.914 -0.200 0.000 2.332 36 V HA -0.228 3.876 4.120 -0.027 0.000 0.248 36 V C 2.574 178.529 176.094 -0.232 0.000 1.055 36 V CA 1.632 63.839 62.300 -0.156 0.000 1.038 36 V CB -0.470 31.272 31.823 -0.135 0.000 0.651 36 V HN 0.174 nan 8.190 nan 0.000 0.450 37 R N -0.123 120.125 120.500 -0.419 0.000 2.091 37 R HA -0.140 4.184 4.340 -0.027 0.000 0.238 37 R C 2.241 178.423 176.300 -0.198 0.000 1.136 37 R CA 1.656 57.525 56.100 -0.386 0.000 0.959 37 R CB -0.245 29.710 30.300 -0.576 0.000 0.856 37 R HN 0.467 nan 8.270 nan 0.000 0.437 38 L N 0.524 121.649 121.223 -0.164 0.000 2.156 38 L HA -0.135 4.189 4.340 -0.027 0.000 0.208 38 L C 2.397 179.224 176.870 -0.071 0.000 1.095 38 L CA 0.780 55.562 54.840 -0.096 0.000 0.770 38 L CB -0.295 41.716 42.059 -0.079 0.000 0.914 38 L HN 0.241 nan 8.230 nan 0.000 0.439 39 L N -0.709 120.471 121.223 -0.072 0.000 2.056 39 L HA -0.209 4.115 4.340 -0.027 0.000 0.207 39 L C 2.478 179.327 176.870 -0.035 0.000 1.078 39 L CA 0.780 55.597 54.840 -0.039 0.000 0.749 39 L CB -0.354 41.698 42.059 -0.013 0.000 0.901 39 L HN 0.212 nan 8.230 nan 0.000 0.433 40 L N 0.256 121.447 121.223 -0.053 0.000 2.109 40 L HA -0.097 4.227 4.340 -0.027 0.000 0.207 40 L C 1.091 177.936 176.870 -0.041 0.000 1.086 40 L CA 1.082 55.893 54.840 -0.048 0.000 0.760 40 L CB -0.509 41.511 42.059 -0.064 0.000 0.910 40 L HN 0.426 nan 8.230 nan 0.000 0.437 41 N N 1.196 119.867 118.700 -0.048 0.000 2.725 41 N HA -0.276 4.448 4.740 -0.027 0.000 0.251 41 N C -0.693 174.802 175.510 -0.025 0.000 1.031 41 N CA 0.904 53.933 53.050 -0.036 0.000 0.720 41 N CB -1.574 36.897 38.487 -0.027 0.000 0.930 41 N HN 0.595 nan 8.380 nan 0.000 0.543 42 N N 0.222 118.907 118.700 -0.025 0.000 2.976 42 N HA 0.135 4.859 4.740 -0.027 0.000 0.220 42 N C -0.286 175.223 175.510 -0.001 0.000 1.428 42 N CA -0.376 52.667 53.050 -0.011 0.000 0.748 42 N CB 0.542 39.022 38.487 -0.012 0.000 1.484 42 N HN 0.006 nan 8.380 nan 0.000 0.578 43 D N 0.962 121.368 120.400 0.010 0.000 2.149 43 D HA -0.100 4.524 4.640 -0.027 0.000 0.198 43 D C 1.198 177.526 176.300 0.047 0.000 0.990 43 D CA 1.295 55.316 54.000 0.035 0.000 0.839 43 D CB 0.254 41.080 40.800 0.043 0.000 0.948 43 D HN 0.623 nan 8.370 nan 0.000 0.460 44 N N -0.105 118.615 118.700 0.033 0.000 2.084 44 N HA -0.137 4.587 4.740 -0.027 0.000 0.190 44 N C 1.730 177.260 175.510 0.033 0.000 1.030 44 N CA 0.433 53.504 53.050 0.035 0.000 0.849 44 N CB -0.101 38.400 38.487 0.024 0.000 1.012 44 N HN 0.026 nan 8.380 nan 0.000 0.423 45 L N 0.942 122.177 121.223 0.020 0.000 2.012 45 L HA -0.077 4.247 4.340 -0.027 0.000 0.210 45 L C 1.944 178.824 176.870 0.017 0.000 1.073 45 L CA 1.332 56.179 54.840 0.012 0.000 0.748 45 L CB -0.712 41.346 42.059 -0.002 0.000 0.891 45 L HN 0.190 nan 8.230 nan 0.000 0.431 46 L N -0.352 120.885 121.223 0.024 0.000 2.017 46 L HA -0.201 4.123 4.340 -0.027 0.000 0.208 46 L C 2.751 179.670 176.870 0.082 0.000 1.073 46 L CA 2.001 56.864 54.840 0.037 0.000 0.745 46 L CB -0.718 41.371 42.059 0.050 0.000 0.894 46 L HN 0.325 nan 8.230 nan 0.000 0.432 47 R N -0.002 120.567 120.500 0.114 0.000 2.083 47 R HA -0.203 4.121 4.340 -0.027 0.000 0.237 47 R C 2.333 178.692 176.300 0.098 0.000 1.137 47 R CA 1.951 58.137 56.100 0.143 0.000 0.951 47 R CB -0.581 29.791 30.300 0.121 0.000 0.851 47 R HN 0.621 nan 8.270 nan 0.000 0.434 48 E N -0.992 119.248 120.200 0.065 0.000 2.299 48 E HA -0.036 4.298 4.350 -0.027 0.000 0.193 48 E C 1.149 177.778 176.600 0.049 0.000 0.998 48 E CA 1.348 57.780 56.400 0.053 0.000 0.851 48 E CB 0.100 29.822 29.700 0.038 0.000 0.795 48 E HN 0.463 nan 8.360 nan 0.000 0.492 49 G N -0.181 108.642 108.800 0.038 0.000 3.062 49 G HA2 0.359 4.303 3.960 -0.027 0.000 0.228 49 G HA3 0.359 4.303 3.960 -0.027 0.000 0.228 49 G C 0.937 175.868 174.900 0.051 0.000 1.094 49 G CA 0.382 45.508 45.100 0.044 0.000 0.782 49 G HN 0.302 nan 8.290 nan 0.000 0.541 50 A N -0.182 122.606 122.820 -0.055 0.000 2.661 50 A HA 0.738 5.042 4.320 -0.027 0.000 0.278 50 A C 1.892 179.155 177.584 -0.536 0.000 1.090 50 A CA 1.089 52.934 52.037 -0.321 0.000 0.969 50 A CB 0.028 18.867 19.000 -0.268 0.000 1.240 50 A HN 0.445 nan 8.150 nan 0.000 0.578 51 A N 0.964 123.665 122.820 -0.198 0.000 1.908 51 A HA -0.220 4.085 4.320 -0.027 0.000 0.218 51 A C 2.003 179.463 177.584 -0.208 0.000 1.181 51 A CA 1.867 53.848 52.037 -0.094 0.000 0.627 51 A CB -1.068 17.986 19.000 0.090 0.000 0.818 51 A HN 0.872 nan 8.150 nan 0.000 0.445 52 H N -1.083 117.906 119.070 -0.135 0.000 2.456 52 H HA 0.070 4.610 4.556 -0.026 0.000 0.296 52 H C 2.000 177.229 175.328 -0.166 0.000 1.079 52 H CA 1.380 57.359 56.048 -0.114 0.000 1.322 52 H CB -0.774 28.936 29.762 -0.086 0.000 1.388 52 H HN 0.411 nan 8.280 nan 0.000 0.538 53 A N 1.146 123.409 122.820 -0.929 0.000 1.972 53 A HA -0.074 4.231 4.320 -0.027 0.000 0.219 53 A C 1.958 179.397 177.584 -0.241 0.000 1.169 53 A CA 1.163 52.824 52.037 -0.627 0.000 0.635 53 A CB -0.887 17.684 19.000 -0.714 0.000 0.810 53 A HN 0.291 nan 8.150 nan 0.000 0.446 54 F N 0.144 120.080 119.950 -0.025 0.000 2.128 54 F HA 0.050 4.561 4.527 -0.027 0.000 0.295 54 F C 2.791 178.515 175.800 -0.126 0.000 1.100 54 F CA 0.531 58.520 58.000 -0.019 0.000 1.260 54 F CB -1.124 37.858 39.000 -0.030 0.000 1.009 54 F HN 0.226 nan 8.300 nan 0.000 0.476 55 A N -0.202 122.484 122.820 -0.224 0.000 1.877 55 A HA -0.267 4.037 4.320 -0.027 0.000 0.216 55 A C 2.245 179.792 177.584 -0.063 0.000 1.186 55 A CA 1.848 53.530 52.037 -0.592 0.000 0.620 55 A CB -1.115 17.529 19.000 -0.594 0.000 0.822 55 A HN 0.462 nan 8.150 nan 0.000 0.443 56 Q N -1.853 117.951 119.800 0.007 0.000 2.077 56 Q HA -0.270 4.054 4.340 -0.027 0.000 0.206 56 Q C 1.971 178.036 176.000 0.109 0.000 0.989 56 Q CA 2.310 58.155 55.803 0.071 0.000 0.853 56 Q CB -0.365 28.430 28.738 0.095 0.000 0.907 56 Q HN 0.779 nan 8.270 nan 0.000 0.418 57 Y N 1.269 121.593 120.300 0.040 0.000 2.114 57 Y HA -0.262 4.270 4.550 -0.029 0.000 0.284 57 Y C 1.949 177.886 175.900 0.061 0.000 1.143 57 Y CA 2.104 60.249 58.100 0.076 0.000 1.135 57 Y CB -0.297 38.256 38.460 0.155 0.000 0.980 57 Y HN 0.242 nan 8.280 nan 0.000 0.499 58 N N 0.091 118.891 118.700 0.166 0.000 2.104 58 N HA -0.206 4.518 4.740 -0.027 0.000 0.190 58 N C 1.845 177.367 175.510 0.019 0.000 1.024 58 N CA 2.114 55.225 53.050 0.102 0.000 0.853 58 N CB -0.449 38.225 38.487 0.310 0.000 1.008 58 N HN 0.488 nan 8.380 nan 0.000 0.424 59 M N 0.139 119.777 119.600 0.063 0.000 2.254 59 M HA -0.076 4.388 4.480 -0.027 0.000 0.265 59 M C 1.496 177.875 176.300 0.132 0.000 1.066 59 M CA 0.945 56.304 55.300 0.099 0.000 1.123 59 M CB -0.119 32.556 32.600 0.125 0.000 1.388 59 M HN 0.009 nan 8.290 nan 0.000 0.425 60 D N 0.141 120.537 120.400 -0.006 0.000 2.219 60 D HA -0.127 4.498 4.640 -0.027 0.000 0.205 60 D C 1.678 177.827 176.300 -0.251 0.000 0.970 60 D CA 1.055 54.989 54.000 -0.109 0.000 0.851 60 D CB 0.244 40.972 40.800 -0.120 0.000 0.943 60 D HN 0.326 nan 8.370 nan 0.000 0.488 61 Q N -0.470 119.188 119.800 -0.236 0.000 2.319 61 Q HA 0.064 4.388 4.340 -0.027 0.000 0.202 61 Q C 0.284 176.295 176.000 0.017 0.000 0.896 61 Q CA -0.279 55.377 55.803 -0.245 0.000 0.942 61 Q CB 0.308 28.799 28.738 -0.411 0.000 1.083 61 Q HN 0.437 nan 8.270 nan 0.000 0.510 62 F N 1.396 121.317 119.950 -0.048 0.000 3.027 62 F HA -0.237 4.271 4.527 -0.031 0.000 0.276 62 F C -0.111 175.692 175.800 0.005 0.000 0.967 62 F CA -0.077 57.928 58.000 0.008 0.000 0.929 62 F CB -1.843 37.205 39.000 0.080 0.000 0.873 62 F HN -0.113 nan 8.300 nan 0.000 0.787 63 T N 3.006 117.630 114.554 0.116 0.000 2.792 63 T HA 0.071 4.405 4.350 -0.027 0.000 0.286 63 T C -1.693 172.999 174.700 -0.014 0.000 0.970 63 T CA -0.490 61.644 62.100 0.056 0.000 1.187 63 T CB 0.574 69.457 68.868 0.025 0.000 0.915 63 T HN 0.118 nan 8.240 nan 0.000 0.529 64 P HA 0.401 nan 4.420 nan 0.000 0.284 64 P C -0.765 176.425 177.300 -0.183 0.000 1.253 64 P CA -0.447 62.563 63.100 -0.150 0.000 0.800 64 P CB 1.287 32.845 31.700 -0.236 0.000 0.961 65 V N 2.997 122.758 119.914 -0.256 0.000 2.789 65 V HA 0.463 4.567 4.120 -0.027 0.000 0.311 65 V C -0.532 175.405 176.094 -0.262 0.000 1.073 65 V CA -1.055 61.138 62.300 -0.178 0.000 0.921 65 V CB 2.315 34.092 31.823 -0.078 0.000 1.009 65 V HN 0.426 nan 8.190 nan 0.000 0.426 66 K N 6.002 126.297 120.400 -0.176 0.000 2.227 66 K HA 0.567 4.871 4.320 -0.027 0.000 0.280 66 K C -0.943 175.565 176.600 -0.153 0.000 1.041 66 K CA -0.095 56.096 56.287 -0.160 0.000 0.905 66 K CB 0.777 33.228 32.500 -0.082 0.000 1.068 66 K HN 0.632 nan 8.250 nan 0.000 0.470 67 I N 3.666 124.135 120.570 -0.167 0.000 2.377 67 I HA 0.181 4.335 4.170 -0.027 0.000 0.293 67 I C 0.257 176.402 176.117 0.047 0.000 0.987 67 I CA -0.999 60.227 61.300 -0.122 0.000 1.185 67 I CB 1.657 39.495 38.000 -0.271 0.000 1.341 67 I HN 0.714 nan 8.210 nan 0.000 0.455 68 E N 5.096 125.329 120.200 0.055 0.000 2.417 68 E HA 0.197 4.531 4.350 -0.027 0.000 0.261 68 E C 1.007 177.657 176.600 0.083 0.000 1.000 68 E CA 0.873 57.307 56.400 0.056 0.000 0.919 68 E CB 0.372 30.094 29.700 0.036 0.000 0.955 68 E HN 0.894 nan 8.360 nan 0.000 0.455 69 G N 3.542 112.334 108.800 -0.014 0.000 2.194 69 G HA2 -0.269 3.675 3.960 -0.027 0.000 0.236 69 G HA3 -0.269 3.675 3.960 -0.027 0.000 0.236 69 G C -0.674 173.978 174.900 -0.414 0.000 0.987 69 G CA 0.213 45.191 45.100 -0.204 0.000 0.635 69 G HN 0.513 nan 8.290 nan 0.000 0.520 70 Y N 1.465 121.741 120.300 -0.039 0.000 2.361 70 Y HA 0.581 5.113 4.550 -0.029 0.000 0.337 70 Y C 0.016 175.894 175.900 -0.037 0.000 0.965 70 Y CA -1.330 56.747 58.100 -0.039 0.000 1.091 70 Y CB 1.416 39.843 38.460 -0.056 0.000 1.182 70 Y HN -0.012 nan 8.280 nan 0.000 0.450 71 D N 2.435 122.893 120.400 0.097 0.000 2.360 71 D HA 0.115 4.739 4.640 -0.027 0.000 0.242 71 D C -0.111 176.240 176.300 0.086 0.000 1.184 71 D CA 0.675 54.717 54.000 0.070 0.000 0.930 71 D CB 0.378 41.206 40.800 0.048 0.000 1.161 71 D HN 0.518 nan 8.370 nan 0.000 0.447 72 D N -0.315 120.144 120.400 0.099 0.000 11.016 72 D HA -0.181 4.443 4.640 -0.027 0.000 0.364 72 D C -0.552 175.771 176.300 0.038 0.000 3.104 72 D CA 0.735 54.824 54.000 0.149 0.000 2.596 72 D CB 0.276 41.164 40.800 0.147 0.000 1.138 72 D HN 0.383 nan 8.370 nan 0.000 0.943 73 Q N -1.111 118.659 119.800 -0.051 0.000 2.576 73 Q HA 0.787 5.111 4.340 -0.027 0.000 0.249 73 Q C -0.552 175.304 176.000 -0.240 0.000 1.041 73 Q CA -0.976 54.636 55.803 -0.318 0.000 0.928 73 Q CB 2.260 30.525 28.738 -0.788 0.000 1.302 73 Q HN 0.326 nan 8.270 nan 0.000 0.504 74 V N 0.804 120.547 119.914 -0.286 0.000 2.876 74 V HA 0.484 4.588 4.120 -0.027 0.000 0.312 74 V C -1.501 174.499 176.094 -0.156 0.000 1.085 74 V CA -0.818 61.379 62.300 -0.172 0.000 0.945 74 V CB 1.776 33.513 31.823 -0.143 0.000 1.017 74 V HN 0.558 nan 8.190 nan 0.000 0.428 75 L N 5.625 126.800 121.223 -0.079 0.000 2.326 75 L HA 0.457 4.782 4.340 -0.027 0.000 0.278 75 L C -0.494 176.321 176.870 -0.093 0.000 1.092 75 L CA -0.615 54.181 54.840 -0.074 0.000 0.810 75 L CB 1.370 43.386 42.059 -0.072 0.000 1.153 75 L HN 0.485 nan 8.230 nan 0.000 0.439 76 I N 3.043 123.475 120.570 -0.230 0.000 2.363 76 I HA 0.170 4.324 4.170 -0.027 0.000 0.292 76 I C 0.671 176.681 176.117 -0.178 0.000 1.075 76 I CA 0.577 61.602 61.300 -0.458 0.000 1.333 76 I CB 0.725 38.202 38.000 -0.873 0.000 1.415 76 I HN 0.680 nan 8.210 nan 0.000 0.502 77 T N 1.233 115.763 114.554 -0.040 0.000 2.841 77 T HA 0.413 4.747 4.350 -0.027 0.000 0.296 77 T C 0.824 175.550 174.700 0.044 0.000 1.166 77 T CA -0.592 61.517 62.100 0.016 0.000 1.007 77 T CB 1.217 70.020 68.868 -0.108 0.000 1.253 77 T HN 0.605 nan 8.240 nan 0.000 0.511 78 E N 0.013 120.126 120.200 -0.144 0.000 2.204 78 E HA -0.220 4.114 4.350 -0.027 0.000 0.195 78 E C 1.258 177.657 176.600 -0.335 0.000 0.990 78 E CA 1.250 57.520 56.400 -0.218 0.000 0.821 78 E CB -0.503 29.000 29.700 -0.328 0.000 0.750 78 E HN 0.708 nan 8.360 nan 0.000 0.477 79 H N 0.170 119.056 119.070 -0.307 0.000 2.524 79 H HA 0.091 4.630 4.556 -0.028 0.000 0.282 79 H C 1.894 176.852 175.328 -0.617 0.000 1.016 79 H CA 1.214 56.883 56.048 -0.631 0.000 1.270 79 H CB 0.274 29.318 29.762 -1.197 0.000 1.394 79 H HN 0.433 nan 8.280 nan 0.000 0.568 80 G N 0.063 108.758 108.800 -0.176 0.000 3.159 80 G HA2 -0.093 3.852 3.960 -0.027 0.000 0.232 80 G HA3 -0.093 3.852 3.960 -0.027 0.000 0.232 80 G C 0.120 175.032 174.900 0.021 0.000 1.116 80 G CA -0.218 44.985 45.100 0.172 0.000 0.767 80 G HN 0.118 nan 8.290 nan 0.000 0.547 81 D N 1.055 121.352 120.400 -0.173 0.000 2.363 81 D HA 0.099 4.723 4.640 -0.027 0.000 0.263 81 D C 1.151 177.166 176.300 -0.475 0.000 1.258 81 D CA -0.077 53.509 54.000 -0.689 0.000 0.907 81 D CB 0.702 41.277 40.800 -0.375 0.000 1.107 81 D HN 0.074 nan 8.370 nan 0.000 0.495 82 L N 3.211 124.099 121.223 -0.558 0.000 2.628 82 L HA 0.268 4.592 4.340 -0.027 0.000 0.229 82 L C 1.394 178.112 176.870 -0.253 0.000 1.137 82 L CA 0.075 54.733 54.840 -0.303 0.000 0.909 82 L CB -0.496 41.421 42.059 -0.237 0.000 1.137 82 L HN 0.653 nan 8.230 nan 0.000 0.470 83 G N 0.770 109.384 108.800 -0.310 0.000 2.888 83 G HA2 -0.360 3.584 3.960 -0.027 0.000 0.441 83 G HA3 -0.360 3.584 3.960 -0.027 0.000 0.441 83 G C 0.343 175.158 174.900 -0.143 0.000 1.461 83 G CA 0.025 45.013 45.100 -0.187 0.000 0.897 83 G HN 0.501 nan 8.290 nan 0.000 0.547 84 N N -1.238 117.420 118.700 -0.070 0.000 2.713 84 N HA 0.054 4.778 4.740 -0.027 0.000 0.251 84 N C 1.850 177.352 175.510 -0.014 0.000 1.117 84 N CA 3.140 56.169 53.050 -0.034 0.000 0.770 84 N CB -1.057 37.407 38.487 -0.038 0.000 1.137 84 N HN 2.741 nan 8.380 nan 0.000 0.566 85 G N -1.525 107.271 108.800 -0.006 0.000 2.143 85 G HA2 -0.343 3.601 3.960 -0.027 0.000 0.249 85 G HA3 -0.343 3.601 3.960 -0.027 0.000 0.249 85 G C 0.042 174.973 174.900 0.051 0.000 0.981 85 G CA 0.573 45.724 45.100 0.085 0.000 0.665 85 G HN 0.629 nan 8.290 nan 0.000 0.528 86 R N -1.083 119.345 120.500 -0.120 0.000 2.604 86 R HA 0.756 5.081 4.340 -0.027 0.000 0.287 86 R C -0.771 175.255 176.300 -0.457 0.000 0.970 86 R CA -0.599 55.391 56.100 -0.184 0.000 0.946 86 R CB 1.065 31.278 30.300 -0.144 0.000 1.127 86 R HN 0.088 nan 8.270 nan 0.000 0.473 87 F N 1.080 120.655 119.950 -0.625 0.000 2.579 87 F HA 0.393 4.906 4.527 -0.022 0.000 0.324 87 F C -0.167 175.275 175.800 -0.597 0.000 1.058 87 F CA -1.043 56.575 58.000 -0.637 0.000 0.944 87 F CB 1.571 40.118 39.000 -0.755 0.000 1.245 87 F HN 0.078 nan 8.300 nan 0.000 0.477 88 L N 2.576 123.792 121.223 -0.012 0.000 2.289 88 L HA 0.369 4.693 4.340 -0.027 0.000 0.285 88 L C -1.070 175.958 176.870 0.264 0.000 1.049 88 L CA -0.208 54.698 54.840 0.110 0.000 0.804 88 L CB 1.136 43.279 42.059 0.140 0.000 1.195 88 L HN 0.601 nan 8.230 nan 0.000 0.428 89 D N 7.429 127.983 120.400 0.256 0.000 2.473 89 D HA 0.310 4.934 4.640 -0.027 0.000 0.226 89 D C -1.765 174.558 176.300 0.038 0.000 1.089 89 D CA -2.096 51.995 54.000 0.152 0.000 0.883 89 D CB 1.600 42.447 40.800 0.080 0.000 1.029 89 D HN 0.335 nan 8.370 nan 0.000 0.517 90 P HA -0.090 nan 4.420 nan 0.000 0.223 90 P C 1.333 178.616 177.300 -0.028 0.000 1.151 90 P CA 0.446 63.534 63.100 -0.020 0.000 0.787 90 P CB 0.582 32.229 31.700 -0.087 0.000 0.788 91 R N 0.244 120.714 120.500 -0.049 0.000 2.062 91 R HA 0.029 4.353 4.340 -0.027 0.000 0.226 91 R C 1.575 177.874 176.300 -0.002 0.000 1.125 91 R CA 1.076 57.161 56.100 -0.026 0.000 0.966 91 R CB -0.303 29.979 30.300 -0.030 0.000 0.861 91 R HN 0.011 nan 8.270 nan 0.000 0.433 92 N N 0.934 119.618 118.700 -0.026 0.000 2.336 92 N HA -0.000 4.724 4.740 -0.027 0.000 0.189 92 N C -0.503 175.004 175.510 -0.005 0.000 1.113 92 N CA 0.311 53.352 53.050 -0.014 0.000 0.858 92 N CB 0.505 38.896 38.487 -0.161 0.000 0.970 92 N HN 0.100 nan 8.380 nan 0.000 0.471 93 K N 0.067 120.468 120.400 0.001 0.000 3.244 93 K HA -0.174 4.130 4.320 -0.027 0.000 0.270 93 K C -1.110 175.503 176.600 0.022 0.000 1.016 93 K CA 0.363 56.665 56.287 0.025 0.000 0.754 93 K CB -1.197 31.328 32.500 0.042 0.000 1.326 93 K HN 0.168 nan 8.250 nan 0.000 0.465 94 I N -0.489 120.084 120.570 0.006 0.000 2.994 94 I HA 0.347 4.501 4.170 -0.027 0.000 0.306 94 I C -0.281 175.889 176.117 0.088 0.000 1.195 94 I CA -0.306 61.001 61.300 0.012 0.000 1.001 94 I CB 2.191 40.109 38.000 -0.136 0.000 1.244 94 I HN 0.207 nan 8.210 nan 0.000 0.437 95 S N 3.884 119.643 115.700 0.099 0.000 2.621 95 S HA 0.919 5.373 4.470 -0.027 0.000 0.302 95 S C -0.851 173.874 174.600 0.208 0.000 1.093 95 S CA -0.469 57.786 58.200 0.092 0.000 1.017 95 S CB 1.651 64.853 63.200 0.003 0.000 1.077 95 S HN 0.491 nan 8.310 nan 0.000 0.517 96 F N -1.408 118.573 119.950 0.051 0.000 2.631 96 F HA 0.706 5.219 4.527 -0.024 0.000 0.308 96 F C -0.706 175.170 175.800 0.127 0.000 1.097 96 F CA -1.291 56.749 58.000 0.067 0.000 0.952 96 F CB 1.125 40.151 39.000 0.043 0.000 1.307 96 F HN 0.468 nan 8.300 nan 0.000 0.450 97 K N 2.062 122.605 120.400 0.239 0.000 2.249 97 K HA 0.397 4.701 4.320 -0.027 0.000 0.280 97 K C -1.918 174.876 176.600 0.325 0.000 1.033 97 K CA -0.319 56.073 56.287 0.174 0.000 0.946 97 K CB 1.050 33.621 32.500 0.118 0.000 1.005 97 K HN 0.792 nan 8.250 nan 0.000 0.469 98 F N 2.929 122.919 119.950 0.068 0.000 2.536 98 F HA 0.181 4.691 4.527 -0.030 0.000 0.322 98 F C -0.497 175.221 175.800 -0.136 0.000 1.144 98 F CA -1.035 56.968 58.000 0.005 0.000 0.924 98 F CB 1.375 40.333 39.000 -0.070 0.000 1.181 98 F HN 0.405 nan 8.300 nan 0.000 0.438 99 D N 4.434 124.339 120.400 -0.824 0.000 2.347 99 D HA 0.154 4.778 4.640 -0.027 0.000 0.235 99 D C 0.737 176.383 176.300 -1.090 0.000 1.149 99 D CA 0.175 53.763 54.000 -0.686 0.000 0.850 99 D CB 0.677 41.231 40.800 -0.409 0.000 1.061 99 D HN 0.708 nan 8.370 nan 0.000 0.487 100 H N 2.434 121.183 119.070 -0.536 0.000 2.423 100 H HA 0.010 4.549 4.556 -0.027 0.000 0.297 100 H C 1.715 176.796 175.328 -0.411 0.000 1.075 100 H CA 1.054 56.904 56.048 -0.329 0.000 1.342 100 H CB 0.480 30.280 29.762 0.064 0.000 1.395 100 H HN 0.373 nan 8.280 nan 0.000 0.530 101 L N -0.307 120.687 121.223 -0.382 0.000 2.049 101 L HA -0.065 4.259 4.340 -0.027 0.000 0.203 101 L C 2.394 179.050 176.870 -0.356 0.000 1.074 101 L CA 1.074 55.616 54.840 -0.496 0.000 0.749 101 L CB -0.192 41.517 42.059 -0.583 0.000 0.907 101 L HN 0.137 nan 8.230 nan 0.000 0.439 102 R N 0.502 120.805 120.500 -0.328 0.000 2.299 102 R HA -0.065 4.260 4.340 -0.027 0.000 0.197 102 R C -0.027 176.130 176.300 -0.238 0.000 0.971 102 R CA 0.061 56.017 56.100 -0.241 0.000 1.030 102 R CB 0.269 30.446 30.300 -0.205 0.000 0.932 102 R HN 0.016 nan 8.270 nan 0.000 0.477 103 K N 1.397 121.574 120.400 -0.370 0.000 3.278 103 K HA -0.194 4.110 4.320 -0.027 0.000 0.270 103 K C -1.333 175.172 176.600 -0.157 0.000 0.955 103 K CA 0.922 57.043 56.287 -0.277 0.000 0.723 103 K CB -1.041 31.459 32.500 0.000 0.000 1.382 103 K HN 0.382 nan 8.250 nan 0.000 0.461 104 E N -0.519 119.477 120.200 -0.340 0.000 2.272 104 E HA 0.621 4.955 4.350 -0.027 0.000 0.269 104 E C -0.710 175.886 176.600 -0.008 0.000 0.877 104 E CA -0.697 55.641 56.400 -0.103 0.000 0.755 104 E CB 1.757 31.396 29.700 -0.102 0.000 1.192 104 E HN 0.317 nan 8.360 nan 0.000 0.422 105 A N 1.959 124.867 122.820 0.147 0.000 2.302 105 A HA 0.725 5.029 4.320 -0.027 0.000 0.285 105 A C -0.289 177.376 177.584 0.135 0.000 1.105 105 A CA -0.234 51.952 52.037 0.249 0.000 0.816 105 A CB 0.815 19.843 19.000 0.046 0.000 1.067 105 A HN 0.572 nan 8.150 nan 0.000 0.489 106 S N 0.033 115.850 115.700 0.195 0.000 2.588 106 S HA 0.521 4.975 4.470 -0.027 0.000 0.269 106 S C -0.751 173.945 174.600 0.159 0.000 1.157 106 S CA 0.149 58.425 58.200 0.126 0.000 0.824 106 S CB 1.363 64.607 63.200 0.073 0.000 1.126 106 S HN 1.606 nan 8.310 nan 0.000 0.464 107 D N 0.312 120.783 120.400 0.119 0.000 2.718 107 D HA -0.070 4.554 4.640 -0.027 0.000 0.242 107 D C -2.654 173.733 176.300 0.146 0.000 1.123 107 D CA 0.293 54.361 54.000 0.114 0.000 0.690 107 D CB -1.004 39.852 40.800 0.093 0.000 1.059 107 D HN 0.467 nan 8.370 nan 0.000 0.429 108 P HA 0.175 nan 4.420 nan 0.000 0.268 108 P C -0.573 176.810 177.300 0.139 0.000 1.204 108 P CA 0.448 63.646 63.100 0.163 0.000 0.768 108 P CB 0.639 32.453 31.700 0.191 0.000 0.842 109 Q N 3.638 123.508 119.800 0.117 0.000 2.331 109 Q HA 0.373 4.698 4.340 -0.027 0.000 0.272 109 Q C -2.582 173.467 176.000 0.081 0.000 1.062 109 Q CA -2.416 53.444 55.803 0.094 0.000 0.806 109 Q CB 1.952 30.733 28.738 0.072 0.000 1.312 109 Q HN 0.265 nan 8.270 nan 0.000 0.431 110 P HA -0.114 nan 4.420 nan 0.000 0.261 110 P C -0.886 176.445 177.300 0.052 0.000 1.173 110 P CA 0.608 63.750 63.100 0.070 0.000 0.760 110 P CB 0.542 32.282 31.700 0.068 0.000 0.783 111 E N 2.081 122.309 120.200 0.047 0.000 2.234 111 E HA 0.116 4.450 4.350 -0.027 0.000 0.266 111 E C -0.809 175.813 176.600 0.036 0.000 0.877 111 E CA -0.620 55.803 56.400 0.038 0.000 0.758 111 E CB 1.610 31.331 29.700 0.036 0.000 1.170 111 E HN 0.386 nan 8.360 nan 0.000 0.415 112 D N 2.268 122.687 120.400 0.031 0.000 2.363 112 D HA 0.014 4.638 4.640 -0.027 0.000 0.263 112 D C 0.183 176.503 176.300 0.034 0.000 1.258 112 D CA 0.615 54.633 54.000 0.031 0.000 0.907 112 D CB 0.797 41.612 40.800 0.025 0.000 1.107 112 D HN 0.247 nan 8.370 nan 0.000 0.495 113 T N 2.989 117.566 114.554 0.038 0.000 3.054 113 T HA -0.008 4.326 4.350 -0.027 0.000 0.255 113 T C 0.258 174.985 174.700 0.045 0.000 1.035 113 T CA -0.316 61.810 62.100 0.044 0.000 0.941 113 T CB 0.354 69.251 68.868 0.047 0.000 1.026 113 T HN 0.328 nan 8.240 nan 0.000 0.533 114 E N 2.210 122.433 120.200 0.039 0.000 2.565 114 E HA 0.201 4.535 4.350 -0.027 0.000 0.268 114 E C -0.044 176.580 176.600 0.040 0.000 1.000 114 E CA 0.548 56.971 56.400 0.039 0.000 0.964 114 E CB 0.615 30.334 29.700 0.032 0.000 0.955 114 E HN 0.287 nan 8.360 nan 0.000 0.459 115 S N -0.245 115.481 115.700 0.043 0.000 2.633 115 S HA 0.439 4.893 4.470 -0.027 0.000 0.271 115 S C -0.351 174.277 174.600 0.046 0.000 1.112 115 S CA -0.001 58.225 58.200 0.043 0.000 0.828 115 S CB 0.560 63.791 63.200 0.051 0.000 1.086 115 S HN 0.387 nan 8.310 nan 0.000 0.461 116 A N 1.402 124.243 122.820 0.035 0.000 2.238 116 A HA 0.279 4.583 4.320 -0.027 0.000 0.208 116 A C 1.295 178.903 177.584 0.040 0.000 1.177 116 A CA 0.526 52.582 52.037 0.032 0.000 0.804 116 A CB -0.342 18.662 19.000 0.007 0.000 0.823 116 A HN 0.608 nan 8.150 nan 0.000 0.482 117 L N -1.157 120.097 121.223 0.052 0.000 2.513 117 L HA 0.142 4.466 4.340 -0.027 0.000 0.222 117 L C 2.015 178.981 176.870 0.160 0.000 1.096 117 L CA 0.899 55.787 54.840 0.079 0.000 0.857 117 L CB -0.560 41.538 42.059 0.066 0.000 1.026 117 L HN 0.196 nan 8.230 nan 0.000 0.469 118 K N 0.350 120.822 120.400 0.121 0.000 2.066 118 K HA -0.269 4.035 4.320 -0.027 0.000 0.221 118 K C 1.833 178.508 176.600 0.125 0.000 1.056 118 K CA 1.995 58.347 56.287 0.108 0.000 0.950 118 K CB -0.169 32.378 32.500 0.079 0.000 0.726 118 K HN 0.478 nan 8.250 nan 0.000 0.456 119 Q N -1.854 118.039 119.800 0.154 0.000 2.224 119 Q HA -0.161 4.163 4.340 -0.027 0.000 0.203 119 Q C 2.149 178.187 176.000 0.063 0.000 0.970 119 Q CA 1.344 57.205 55.803 0.097 0.000 0.865 119 Q CB -0.142 28.647 28.738 0.084 0.000 0.922 119 Q HN 0.398 nan 8.270 nan 0.000 0.445 120 W N 0.904 122.191 121.300 -0.022 0.000 2.407 120 W HA -0.021 4.622 4.660 -0.027 0.000 0.305 120 W C 2.378 178.882 176.519 -0.024 0.000 1.196 120 W CA 0.485 57.807 57.345 -0.039 0.000 1.311 120 W CB -0.328 29.118 29.460 -0.023 0.000 1.135 120 W HN 0.053 nan 8.180 nan 0.000 0.514 121 R N 0.666 121.306 120.500 0.234 0.000 2.103 121 R HA -0.198 4.126 4.340 -0.027 0.000 0.242 121 R C 1.432 177.770 176.300 0.063 0.000 1.142 121 R CA 2.233 58.417 56.100 0.139 0.000 0.960 121 R CB -0.656 29.714 30.300 0.116 0.000 0.858 121 R HN 0.115 nan 8.270 nan 0.000 0.439 122 D N -0.203 120.221 120.400 0.039 0.000 2.117 122 D HA -0.081 4.543 4.640 -0.027 0.000 0.198 122 D C 1.708 177.982 176.300 -0.044 0.000 0.982 122 D CA 1.437 55.436 54.000 -0.002 0.000 0.828 122 D CB -0.231 40.566 40.800 -0.004 0.000 0.967 122 D HN 0.341 nan 8.370 nan 0.000 0.464 123 A N 0.231 122.994 122.820 -0.095 0.000 1.898 123 A HA -0.158 4.146 4.320 -0.027 0.000 0.216 123 A C 2.515 180.018 177.584 -0.135 0.000 1.181 123 A CA 1.169 53.107 52.037 -0.164 0.000 0.620 123 A CB -0.905 17.905 19.000 -0.318 0.000 0.819 123 A HN 0.335 nan 8.150 nan 0.000 0.442 124 C N -0.771 118.471 119.300 -0.096 0.000 2.429 124 C HA -0.079 4.365 4.460 -0.027 0.000 0.277 124 C C 2.488 177.471 174.990 -0.011 0.000 1.262 124 C CA 1.282 60.270 59.018 -0.051 0.000 1.733 124 C CB -1.108 26.660 27.740 0.047 0.000 2.010 124 C HN 0.753 nan 8.230 nan 0.000 0.483 125 D N 1.177 121.578 120.400 0.001 0.000 2.097 125 D HA -0.121 4.503 4.640 -0.027 0.000 0.195 125 D C 2.304 178.609 176.300 0.008 0.000 0.989 125 D CA 2.070 56.075 54.000 0.009 0.000 0.827 125 D CB -0.104 40.695 40.800 -0.002 0.000 0.966 125 D HN 0.549 nan 8.370 nan 0.000 0.456 126 S N -0.170 115.524 115.700 -0.011 0.000 2.383 126 S HA -0.077 4.378 4.470 -0.027 0.000 0.227 126 S C 2.233 176.833 174.600 0.000 0.000 1.026 126 S CA 1.271 59.467 58.200 -0.008 0.000 0.981 126 S CB -0.607 62.578 63.200 -0.025 0.000 0.818 126 S HN 0.301 nan 8.310 nan 0.000 0.472 127 A N 1.667 124.476 122.820 -0.019 0.000 1.898 127 A HA 0.137 4.441 4.320 -0.027 0.000 0.216 127 A C 2.242 179.854 177.584 0.047 0.000 1.181 127 A CA 1.485 53.516 52.037 -0.009 0.000 0.620 127 A CB -0.872 18.091 19.000 -0.063 0.000 0.819 127 A HN 0.518 nan 8.150 nan 0.000 0.442 128 L N -0.238 121.014 121.223 0.049 0.000 2.093 128 L HA -0.053 4.271 4.340 -0.027 0.000 0.208 128 L C 2.426 179.397 176.870 0.167 0.000 1.085 128 L CA 2.058 56.967 54.840 0.116 0.000 0.755 128 L CB -0.579 41.537 42.059 0.094 0.000 0.904 128 L HN 0.449 nan 8.230 nan 0.000 0.435 129 R N -0.597 119.964 120.500 0.101 0.000 2.091 129 R HA -0.185 4.139 4.340 -0.027 0.000 0.238 129 R C 2.115 178.467 176.300 0.087 0.000 1.136 129 R CA 1.504 57.655 56.100 0.086 0.000 0.959 129 R CB -0.356 29.977 30.300 0.055 0.000 0.856 129 R HN 0.498 nan 8.270 nan 0.000 0.437 130 A N 0.026 122.898 122.820 0.087 0.000 1.898 130 A HA -0.221 4.084 4.320 -0.027 0.000 0.216 130 A C 2.001 179.669 177.584 0.139 0.000 1.181 130 A CA 1.332 53.419 52.037 0.083 0.000 0.620 130 A CB -0.880 18.159 19.000 0.064 0.000 0.819 130 A HN 0.630 nan 8.150 nan 0.000 0.442 131 Y N 0.714 121.058 120.300 0.073 0.000 2.165 131 Y HA -0.199 4.340 4.550 -0.018 0.000 0.286 131 Y C 2.208 178.240 175.900 0.221 0.000 1.155 131 Y CA 2.078 60.252 58.100 0.123 0.000 1.164 131 Y CB -0.353 38.101 38.460 -0.009 0.000 0.978 131 Y HN 0.058 nan 8.280 nan 0.000 0.513 132 V N 0.834 120.815 119.914 0.113 0.000 2.427 132 V HA -0.237 3.868 4.120 -0.027 0.000 0.248 132 V C 2.359 178.474 176.094 0.035 0.000 1.051 132 V CA 1.923 64.272 62.300 0.081 0.000 1.048 132 V CB -0.535 31.341 31.823 0.089 0.000 0.666 132 V HN 0.275 nan 8.190 nan 0.000 0.456 133 K N 0.066 120.468 120.400 0.003 0.000 2.147 133 K HA -0.154 4.150 4.320 -0.027 0.000 0.205 133 K C 1.769 178.326 176.600 -0.072 0.000 1.049 133 K CA 1.386 57.649 56.287 -0.040 0.000 0.936 133 K CB -0.445 32.037 32.500 -0.030 0.000 0.722 133 K HN 0.462 nan 8.250 nan 0.000 0.446 134 D N -0.493 119.863 120.400 -0.074 0.000 2.183 134 D HA -0.054 4.570 4.640 -0.027 0.000 0.205 134 D C 1.623 177.706 176.300 -0.361 0.000 0.962 134 D CA 1.081 54.971 54.000 -0.184 0.000 0.849 134 D CB -0.043 40.659 40.800 -0.163 0.000 0.978 134 D HN 0.331 nan 8.370 nan 0.000 0.488 135 H N -2.059 116.764 119.070 -0.412 0.000 2.592 135 H HA 0.203 4.742 4.556 -0.029 0.000 0.265 135 H C -0.372 174.483 175.328 -0.789 0.000 0.955 135 H CA 0.263 55.928 56.048 -0.637 0.000 1.175 135 H CB 0.314 29.471 29.762 -1.008 0.000 1.433 135 H HN 0.069 nan 8.280 nan 0.000 0.537 136 Y N -0.731 119.433 120.300 -0.227 0.000 2.425 136 Y HA 0.274 4.800 4.550 -0.041 0.000 0.344 136 Y C -1.659 174.121 175.900 -0.200 0.000 0.969 136 Y CA -2.724 55.245 58.100 -0.217 0.000 1.052 136 Y CB 1.761 40.091 38.460 -0.216 0.000 1.215 136 Y HN -0.089 nan 8.280 nan 0.000 0.451 137 P HA -0.046 nan 4.420 nan 0.000 0.216 137 P C -0.370 176.855 177.300 -0.124 0.000 1.153 137 P CA 1.474 64.525 63.100 -0.082 0.000 0.844 137 P CB 0.343 32.006 31.700 -0.062 0.000 0.787 138 N N -1.145 117.467 118.700 -0.147 0.000 2.497 138 N HA 0.272 4.996 4.740 -0.027 0.000 0.284 138 N C 0.219 175.445 175.510 -0.474 0.000 1.459 138 N CA -0.272 52.593 53.050 -0.308 0.000 0.899 138 N CB 0.682 38.996 38.487 -0.288 0.000 1.316 138 N HN -0.006 nan 8.380 nan 0.000 0.500 139 G N 0.088 108.652 108.800 -0.393 0.000 2.503 139 G HA2 0.492 4.436 3.960 -0.027 0.000 0.257 139 G HA3 0.492 4.436 3.960 -0.027 0.000 0.257 139 G C -0.824 173.677 174.900 -0.665 0.000 1.214 139 G CA 0.118 44.981 45.100 -0.395 0.000 0.839 139 G HN 0.109 nan 8.290 nan 0.000 0.559 140 F N -0.411 119.518 119.950 -0.036 0.000 2.588 140 F HA 0.551 5.062 4.527 -0.026 0.000 0.310 140 F C 0.421 176.227 175.800 0.011 0.000 1.082 140 F CA -0.962 57.036 58.000 -0.003 0.000 0.929 140 F CB 2.071 41.080 39.000 0.015 0.000 1.254 140 F HN 0.765 nan 8.300 nan 0.000 0.455 141 C N -0.436 118.987 119.300 0.205 0.000 2.898 141 C HA 0.970 5.414 4.460 -0.027 0.000 0.304 141 C C -0.887 174.132 174.990 0.049 0.000 1.237 141 C CA -0.585 58.508 59.018 0.125 0.000 1.529 141 C CB 1.399 29.212 27.740 0.122 0.000 2.021 141 C HN 0.867 nan 8.230 nan 0.000 0.474 142 T N 2.023 116.562 114.554 -0.024 0.000 2.928 142 T HA 0.619 4.953 4.350 -0.027 0.000 0.296 142 T C -0.842 173.700 174.700 -0.263 0.000 1.000 142 T CA -0.329 61.658 62.100 -0.188 0.000 0.989 142 T CB 1.594 70.301 68.868 -0.267 0.000 1.005 142 T HN 0.799 nan 8.240 nan 0.000 0.442 143 V N 4.020 123.754 119.914 -0.300 0.000 2.448 143 V HA 0.527 4.631 4.120 -0.027 0.000 0.295 143 V C -1.224 174.703 176.094 -0.278 0.000 1.025 143 V CA -0.920 61.277 62.300 -0.172 0.000 0.859 143 V CB 0.958 32.776 31.823 -0.009 0.000 0.988 143 V HN 0.819 nan 8.190 nan 0.000 0.431 144 Y N 1.707 122.033 120.300 0.043 0.000 2.420 144 Y HA 0.756 5.290 4.550 -0.027 0.000 0.334 144 Y C 0.764 176.696 175.900 0.055 0.000 1.094 144 Y CA -0.713 57.410 58.100 0.039 0.000 1.126 144 Y CB 2.204 40.669 38.460 0.009 0.000 1.217 144 Y HN 0.690 nan 8.280 nan 0.000 0.462 145 G N 3.024 111.949 108.800 0.208 0.000 2.675 145 G HA2 0.615 4.559 3.960 -0.027 0.000 0.297 145 G HA3 0.615 4.559 3.960 -0.027 0.000 0.297 145 G C -1.410 173.565 174.900 0.124 0.000 1.399 145 G CA -0.820 44.373 45.100 0.154 0.000 0.981 145 G HN 0.593 nan 8.290 nan 0.000 0.519 146 K N 0.012 120.471 120.400 0.097 0.000 2.533 146 K HA 0.683 4.987 4.320 -0.027 0.000 0.272 146 K C -1.025 175.600 176.600 0.041 0.000 0.985 146 K CA -0.948 55.379 56.287 0.066 0.000 0.876 146 K CB 1.730 34.269 32.500 0.065 0.000 1.452 146 K HN 0.203 nan 8.250 nan 0.000 0.439 147 S N 1.202 116.918 115.700 0.026 0.000 2.420 147 S HA 0.392 4.846 4.470 -0.027 0.000 0.313 147 S C -0.669 173.938 174.600 0.011 0.000 1.079 147 S CA -0.699 57.509 58.200 0.013 0.000 1.104 147 S CB 0.089 63.292 63.200 0.005 0.000 0.969 147 S HN 0.452 nan 8.310 nan 0.000 0.471 148 I N 3.162 123.738 120.570 0.010 0.000 2.406 148 I HA 0.329 4.483 4.170 -0.027 0.000 0.290 148 I C -0.565 175.553 176.117 0.002 0.000 0.999 148 I CA -0.160 61.144 61.300 0.007 0.000 1.124 148 I CB 1.003 39.010 38.000 0.012 0.000 1.289 148 I HN 0.576 nan 8.210 nan 0.000 0.441 149 D N 5.392 125.791 120.400 -0.001 0.000 2.837 149 D HA -0.203 4.421 4.640 -0.027 0.000 0.230 149 D C 1.202 177.500 176.300 -0.005 0.000 1.152 149 D CA 1.432 55.430 54.000 -0.004 0.000 0.736 149 D CB -1.417 39.380 40.800 -0.004 0.000 1.084 149 D HN 1.130 nan 8.370 nan 0.000 0.429 150 G N -1.219 107.578 108.800 -0.005 0.000 2.328 150 G HA2 -0.378 3.566 3.960 -0.027 0.000 0.256 150 G HA3 -0.378 3.566 3.960 -0.027 0.000 0.256 150 G C 0.223 175.117 174.900 -0.010 0.000 1.014 150 G CA 0.492 45.588 45.100 -0.007 0.000 0.620 150 G HN 0.437 nan 8.290 nan 0.000 0.530 151 Q N 1.277 121.072 119.800 -0.008 0.000 2.313 151 Q HA 0.273 4.597 4.340 -0.027 0.000 0.266 151 Q C 0.253 176.248 176.000 -0.008 0.000 0.989 151 Q CA 0.143 55.941 55.803 -0.009 0.000 0.890 151 Q CB 0.772 29.508 28.738 -0.003 0.000 1.200 151 Q HN 0.492 nan 8.270 nan 0.000 0.396 152 Q N 2.012 121.798 119.800 -0.023 0.000 2.293 152 Q HA 0.219 4.543 4.340 -0.027 0.000 0.263 152 Q C -0.483 175.522 176.000 0.008 0.000 1.002 152 Q CA 0.346 56.133 55.803 -0.026 0.000 0.910 152 Q CB 0.615 29.301 28.738 -0.087 0.000 1.185 152 Q HN 0.412 nan 8.270 nan 0.000 0.401 153 T N 3.234 117.812 114.554 0.040 0.000 2.848 153 T HA 0.500 4.834 4.350 -0.027 0.000 0.285 153 T C 0.013 174.792 174.700 0.131 0.000 0.995 153 T CA -0.608 61.540 62.100 0.081 0.000 0.970 153 T CB 1.183 70.081 68.868 0.049 0.000 0.976 153 T HN 0.296 nan 8.240 nan 0.000 0.441 154 I N 3.583 124.286 120.570 0.221 0.000 2.336 154 I HA 0.437 4.591 4.170 -0.027 0.000 0.292 154 I C -0.157 176.122 176.117 0.269 0.000 0.991 154 I CA -0.826 60.641 61.300 0.278 0.000 1.227 154 I CB 1.167 39.407 38.000 0.400 0.000 1.366 154 I HN 0.627 nan 8.210 nan 0.000 0.466 155 I N 5.585 126.275 120.570 0.199 0.000 2.382 155 I HA 0.424 4.578 4.170 -0.027 0.000 0.285 155 I C 0.174 176.420 176.117 0.215 0.000 1.007 155 I CA -0.449 60.925 61.300 0.122 0.000 1.142 155 I CB 1.715 39.618 38.000 -0.162 0.000 1.289 155 I HN 0.611 nan 8.210 nan 0.000 0.453 156 A N 6.101 129.090 122.820 0.282 0.000 2.260 156 A HA 0.665 4.969 4.320 -0.027 0.000 0.314 156 A C -0.696 177.069 177.584 0.302 0.000 1.257 156 A CA -0.327 51.884 52.037 0.289 0.000 0.871 156 A CB 0.517 19.737 19.000 0.367 0.000 1.166 156 A HN 0.766 nan 8.150 nan 0.000 0.522 157 C N 2.992 122.415 119.300 0.205 0.000 2.379 157 C HA 0.703 5.147 4.460 -0.027 0.000 0.323 157 C C -0.057 175.065 174.990 0.219 0.000 1.262 157 C CA -0.453 58.667 59.018 0.169 0.000 1.581 157 C CB -0.096 27.518 27.740 -0.209 0.000 2.221 157 C HN 0.731 nan 8.230 nan 0.000 0.497 158 I N 2.893 123.699 120.570 0.392 0.000 2.498 158 I HA 0.471 4.625 4.170 -0.027 0.000 0.290 158 I C -0.307 176.079 176.117 0.448 0.000 1.032 158 I CA -0.159 61.345 61.300 0.340 0.000 1.073 158 I CB 1.603 39.803 38.000 0.334 0.000 1.251 158 I HN 0.591 nan 8.210 nan 0.000 0.426 159 E N 4.365 124.768 120.200 0.338 0.000 2.288 159 E HA 0.626 4.960 4.350 -0.027 0.000 0.268 159 E C -1.788 174.954 176.600 0.238 0.000 0.885 159 E CA -0.348 56.288 56.400 0.393 0.000 0.767 159 E CB 2.530 32.497 29.700 0.445 0.000 1.220 159 E HN 0.518 nan 8.360 nan 0.000 0.427 160 S N 3.041 118.918 115.700 0.295 0.000 2.566 160 S HA 0.444 4.898 4.470 -0.027 0.000 0.273 160 S C -1.415 173.348 174.600 0.272 0.000 1.157 160 S CA -0.690 57.612 58.200 0.169 0.000 0.938 160 S CB 0.598 63.858 63.200 0.099 0.000 1.087 160 S HN 0.619 nan 8.310 nan 0.000 0.474 161 H N 1.980 121.099 119.070 0.082 0.000 2.985 161 H HA 0.709 5.270 4.556 0.008 0.000 0.360 161 H C -1.524 173.741 175.328 -0.105 0.000 1.221 161 H CA -0.862 55.184 56.048 -0.003 0.000 1.121 161 H CB 1.777 31.409 29.762 -0.216 0.000 1.854 161 H HN 0.481 nan 8.280 nan 0.000 0.551 162 Q N 1.585 121.453 119.800 0.112 0.000 2.295 162 Q HA 0.358 4.682 4.340 -0.027 0.000 0.259 162 Q C -2.201 173.949 176.000 0.250 0.000 0.966 162 Q CA -0.452 55.417 55.803 0.109 0.000 0.763 162 Q CB 1.012 29.942 28.738 0.321 0.000 1.283 162 Q HN 0.406 nan 8.270 nan 0.000 0.445 163 F N 2.565 122.613 119.950 0.163 0.000 2.404 163 F HA 0.463 4.994 4.527 0.006 0.000 0.354 163 F C 0.158 175.795 175.800 -0.271 0.000 1.122 163 F CA -0.616 57.385 58.000 0.001 0.000 1.080 163 F CB 1.685 40.742 39.000 0.096 0.000 1.131 163 F HN 0.500 nan 8.300 nan 0.000 0.471 164 Q N 5.069 124.631 119.800 -0.396 0.000 3.230 164 Q HA 0.186 4.510 4.340 -0.027 0.000 0.303 164 Q C -2.019 173.657 176.000 -0.540 0.000 0.884 164 Q CA -1.525 53.912 55.803 -0.609 0.000 0.859 164 Q CB 1.812 29.875 28.738 -1.124 0.000 1.432 164 Q HN 0.296 nan 8.270 nan 0.000 0.403 165 P HA -0.177 nan 4.420 nan 0.000 0.218 165 P C 0.832 177.834 177.300 -0.497 0.000 1.148 165 P CA 1.145 64.106 63.100 -0.232 0.000 0.822 165 P CB 0.506 32.151 31.700 -0.091 0.000 0.784 166 K N -0.078 120.048 120.400 -0.457 0.000 2.283 166 K HA -0.066 4.238 4.320 -0.027 0.000 0.202 166 K C 1.206 177.378 176.600 -0.714 0.000 1.048 166 K CA 1.076 57.038 56.287 -0.542 0.000 0.948 166 K CB -0.633 31.686 32.500 -0.301 0.000 0.742 166 K HN 0.217 nan 8.250 nan 0.000 0.458 167 N N -0.474 117.878 118.700 -0.581 0.000 2.235 167 N HA 0.172 4.896 4.740 -0.027 0.000 0.209 167 N C -0.962 174.395 175.510 -0.254 0.000 1.122 167 N CA -0.155 52.704 53.050 -0.319 0.000 0.845 167 N CB 0.126 38.599 38.487 -0.023 0.000 1.004 167 N HN -0.016 nan 8.380 nan 0.000 0.499 168 F N -0.004 119.643 119.950 -0.505 0.000 3.074 168 F HA -0.237 4.278 4.527 -0.020 0.000 0.287 168 F C -0.321 174.910 175.800 -0.948 0.000 0.932 168 F CA 0.273 57.599 58.000 -1.125 0.000 0.995 168 F CB -1.781 36.542 39.000 -1.130 0.000 0.966 168 F HN 0.272 nan 8.300 nan 0.000 0.721 169 W N -0.654 120.453 121.300 -0.323 0.000 3.213 169 W HA 0.727 5.360 4.660 -0.044 0.000 0.318 169 W C -1.371 175.291 176.519 0.240 0.000 1.248 169 W CA -0.887 56.479 57.345 0.036 0.000 1.187 169 W CB 1.332 30.890 29.460 0.162 0.000 1.403 169 W HN -0.118 nan 8.180 nan 0.000 0.556 170 N N 0.182 119.289 118.700 0.680 0.000 2.396 170 N HA 0.636 5.360 4.740 -0.027 0.000 0.275 170 N C -1.103 174.843 175.510 0.728 0.000 1.218 170 N CA -0.446 52.984 53.050 0.634 0.000 0.812 170 N CB 2.391 41.148 38.487 0.450 0.000 1.592 170 N HN 0.811 nan 8.380 nan 0.000 0.480 171 G N -0.031 109.200 108.800 0.719 0.000 2.696 171 G HA2 0.691 4.635 3.960 -0.027 0.000 0.295 171 G HA3 0.691 4.635 3.960 -0.027 0.000 0.295 171 G C -1.431 173.793 174.900 0.539 0.000 1.398 171 G CA -0.538 44.905 45.100 0.573 0.000 0.920 171 G HN 0.554 nan 8.290 nan 0.000 0.492 172 R N 0.240 121.014 120.500 0.456 0.000 2.566 172 R HA 0.438 4.762 4.340 -0.027 0.000 0.271 172 R C -1.879 174.673 176.300 0.420 0.000 1.071 172 R CA -0.928 55.435 56.100 0.437 0.000 0.915 172 R CB 2.060 32.600 30.300 0.399 0.000 1.228 172 R HN 0.607 nan 8.270 nan 0.000 0.449 173 W N 5.683 127.132 121.300 0.249 0.000 2.551 173 W HA 0.592 5.237 4.660 -0.026 0.000 0.330 173 W C -1.429 175.204 176.519 0.189 0.000 1.063 173 W CA -0.808 56.682 57.345 0.242 0.000 1.222 173 W CB 1.534 31.183 29.460 0.315 0.000 1.349 173 W HN 0.632 nan 8.180 nan 0.000 0.536 174 R N 3.125 123.429 120.500 -0.326 0.000 2.621 174 R HA 0.445 4.769 4.340 -0.027 0.000 0.284 174 R C -0.891 175.155 176.300 -0.424 0.000 0.998 174 R CA -0.556 55.431 56.100 -0.188 0.000 0.895 174 R CB 2.373 32.458 30.300 -0.358 0.000 1.195 174 R HN 0.472 nan 8.270 nan 0.000 0.450 175 S N 0.635 116.411 115.700 0.127 0.000 2.541 175 S HA 0.478 4.932 4.470 -0.027 0.000 0.280 175 S C -1.019 173.821 174.600 0.400 0.000 1.112 175 S CA -0.968 57.353 58.200 0.202 0.000 0.925 175 S CB 2.435 66.014 63.200 0.632 0.000 1.067 175 S HN 0.658 nan 8.310 nan 0.000 0.479 176 E N 1.626 121.926 120.200 0.167 0.000 2.244 176 E HA 0.410 4.745 4.350 -0.027 0.000 0.260 176 E C -2.045 174.523 176.600 -0.053 0.000 0.884 176 E CA -0.531 56.010 56.400 0.234 0.000 0.777 176 E CB 1.075 30.959 29.700 0.307 0.000 1.197 176 E HN 0.732 nan 8.360 nan 0.000 0.416 177 W N 3.732 125.052 121.300 0.034 0.000 2.587 177 W HA 0.439 5.081 4.660 -0.030 0.000 0.324 177 W C -0.320 176.045 176.519 -0.257 0.000 1.040 177 W CA -0.688 56.558 57.345 -0.166 0.000 1.222 177 W CB 1.706 31.098 29.460 -0.115 0.000 1.381 177 W HN 0.231 nan 8.180 nan 0.000 0.483 178 K N 3.596 123.841 120.400 -0.258 0.000 2.450 178 K HA 0.453 4.757 4.320 -0.027 0.000 0.257 178 K C -1.409 174.935 176.600 -0.426 0.000 0.953 178 K CA -0.803 55.355 56.287 -0.216 0.000 0.844 178 K CB 1.357 33.776 32.500 -0.135 0.000 1.103 178 K HN 0.224 nan 8.250 nan 0.000 0.429 179 F N 1.286 121.193 119.950 -0.071 0.000 2.361 179 F HA 0.224 4.734 4.527 -0.028 0.000 0.364 179 F C 0.490 176.272 175.800 -0.030 0.000 1.117 179 F CA -0.710 57.194 58.000 -0.161 0.000 1.071 179 F CB 1.712 40.408 39.000 -0.506 0.000 1.188 179 F HN 0.253 nan 8.300 nan 0.000 0.464 180 T N 5.395 120.008 114.554 0.098 0.000 2.781 180 T HA 0.409 4.743 4.350 -0.027 0.000 0.305 180 T C 0.044 174.796 174.700 0.087 0.000 1.001 180 T CA -0.345 61.798 62.100 0.071 0.000 0.950 180 T CB -0.019 68.863 68.868 0.024 0.000 0.955 180 T HN 0.179 nan 8.240 nan 0.000 0.471 181 I N 4.493 125.106 120.570 0.072 0.000 2.452 181 I HA 0.214 4.368 4.170 -0.027 0.000 0.287 181 I C 0.957 177.069 176.117 -0.008 0.000 1.079 181 I CA 0.352 61.673 61.300 0.035 0.000 1.387 181 I CB 0.660 38.605 38.000 -0.092 0.000 1.404 181 I HN 0.646 nan 8.210 nan 0.000 0.522 182 T N 4.116 118.679 114.554 0.015 0.000 3.298 182 T HA 0.409 4.743 4.350 -0.027 0.000 0.318 182 T C -2.535 172.174 174.700 0.014 0.000 1.165 182 T CA -1.878 60.224 62.100 0.003 0.000 1.557 182 T CB 0.425 69.302 68.868 0.015 0.000 0.898 182 T HN 0.096 nan 8.240 nan 0.000 0.585 183 P HA 0.096 nan 4.420 nan 0.000 0.263 183 P C -1.737 175.578 177.300 0.024 0.000 1.168 183 P CA -0.600 62.510 63.100 0.016 0.000 0.759 183 P CB 0.197 31.896 31.700 -0.002 0.000 0.782 184 P HA 0.118 nan 4.420 nan 0.000 0.256 184 P C -0.640 176.704 177.300 0.073 0.000 1.384 184 P CA 0.438 63.569 63.100 0.052 0.000 0.879 184 P CB 0.283 32.011 31.700 0.046 0.000 1.403 185 T N 0.332 114.930 114.554 0.074 0.000 2.881 185 T HA 0.654 4.988 4.350 -0.027 0.000 0.290 185 T C -0.668 174.104 174.700 0.118 0.000 1.000 185 T CA -0.460 61.699 62.100 0.098 0.000 0.978 185 T CB 2.065 70.979 68.868 0.076 0.000 0.997 185 T HN -0.037 nan 8.240 nan 0.000 0.443 186 A N 3.213 126.143 122.820 0.183 0.000 2.292 186 A HA 0.649 4.953 4.320 -0.027 0.000 0.319 186 A C -0.061 177.615 177.584 0.154 0.000 1.206 186 A CA -0.785 51.379 52.037 0.211 0.000 0.835 186 A CB 0.582 19.819 19.000 0.395 0.000 1.164 186 A HN 0.624 nan 8.150 nan 0.000 0.505 187 Q N 1.229 121.086 119.800 0.095 0.000 2.286 187 Q HA 0.373 4.697 4.340 -0.027 0.000 0.257 187 Q C -0.681 175.308 176.000 -0.019 0.000 0.941 187 Q CA -0.074 55.752 55.803 0.039 0.000 0.912 187 Q CB 1.513 30.259 28.738 0.013 0.000 1.192 187 Q HN 0.421 nan 8.270 nan 0.000 0.410 188 V N 1.662 121.545 119.914 -0.052 0.000 2.384 188 V HA 0.726 4.830 4.120 -0.027 0.000 0.287 188 V C -0.295 175.691 176.094 -0.180 0.000 1.020 188 V CA -0.755 61.432 62.300 -0.188 0.000 0.850 188 V CB 1.417 33.192 31.823 -0.080 0.000 0.987 188 V HN 0.817 nan 8.190 nan 0.000 0.436 189 A N 4.063 126.722 122.820 -0.269 0.000 2.386 189 A HA 1.035 5.339 4.320 -0.027 0.000 0.311 189 A C -0.356 176.980 177.584 -0.413 0.000 1.068 189 A CA -0.197 51.681 52.037 -0.265 0.000 0.743 189 A CB 1.895 20.782 19.000 -0.187 0.000 1.258 189 A HN 1.516 nan 8.150 nan 0.000 0.429 190 A N 0.788 123.284 122.820 -0.540 0.000 2.594 190 A HA 0.739 5.043 4.320 -0.027 0.000 0.295 190 A C -1.525 175.695 177.584 -0.608 0.000 1.071 190 A CA -0.459 51.071 52.037 -0.844 0.000 0.685 190 A CB 1.437 19.241 19.000 -1.994 0.000 1.285 190 A HN 1.478 nan 8.150 nan 0.000 0.405 191 V N 1.898 121.494 119.914 -0.531 0.000 2.525 191 V HA 0.481 4.585 4.120 -0.027 0.000 0.299 191 V C -0.635 175.217 176.094 -0.403 0.000 1.034 191 V CA -0.275 61.801 62.300 -0.373 0.000 0.863 191 V CB 1.299 32.972 31.823 -0.249 0.000 0.999 191 V HN 0.736 nan 8.190 nan 0.000 0.423 192 L N 4.639 125.600 121.223 -0.436 0.000 2.317 192 L HA 0.705 5.030 4.340 -0.027 0.000 0.281 192 L C -0.244 176.344 176.870 -0.469 0.000 1.024 192 L CA -0.637 53.893 54.840 -0.516 0.000 0.810 192 L CB 1.634 43.347 42.059 -0.577 0.000 1.240 192 L HN 0.530 nan 8.230 nan 0.000 0.427 193 K N 4.112 124.178 120.400 -0.557 0.000 2.468 193 K HA 0.736 5.040 4.320 -0.027 0.000 0.252 193 K C -1.377 175.070 176.600 -0.254 0.000 0.932 193 K CA -0.544 55.572 56.287 -0.285 0.000 0.794 193 K CB 3.063 35.409 32.500 -0.257 0.000 1.241 193 K HN 0.438 nan 8.250 nan 0.000 0.428 194 I N 1.711 122.296 120.570 0.025 0.000 2.647 194 I HA 0.305 4.459 4.170 -0.027 0.000 0.295 194 I C -1.045 175.171 176.117 0.165 0.000 1.078 194 I CA -0.734 60.659 61.300 0.155 0.000 1.048 194 I CB 2.472 40.632 38.000 0.266 0.000 1.239 194 I HN 0.523 nan 8.210 nan 0.000 0.421 195 Q N 4.785 124.708 119.800 0.206 0.000 2.289 195 Q HA 0.684 5.008 4.340 -0.027 0.000 0.270 195 Q C -2.172 173.997 176.000 0.282 0.000 1.038 195 Q CA -0.557 55.370 55.803 0.208 0.000 0.812 195 Q CB 2.931 31.770 28.738 0.167 0.000 1.300 195 Q HN 0.514 nan 8.270 nan 0.000 0.427 196 V N 3.338 123.425 119.914 0.287 0.000 2.709 196 V HA 0.452 4.556 4.120 -0.027 0.000 0.308 196 V C -1.020 175.324 176.094 0.418 0.000 1.062 196 V CA -0.683 61.831 62.300 0.357 0.000 0.901 196 V CB 1.946 33.947 31.823 0.297 0.000 1.003 196 V HN 0.820 nan 8.190 nan 0.000 0.425 197 H N 3.766 123.063 119.070 0.378 0.000 2.658 197 H HA 0.514 5.054 4.556 -0.027 0.000 0.337 197 H C -2.144 173.528 175.328 0.575 0.000 1.009 197 H CA -0.548 55.738 56.048 0.396 0.000 1.231 197 H CB 1.721 31.674 29.762 0.318 0.000 1.508 197 H HN 0.724 nan 8.280 nan 0.000 0.517 198 Y N 6.267 126.745 120.300 0.296 0.000 2.341 198 Y HA 0.215 4.746 4.550 -0.031 0.000 0.338 198 Y C -1.245 174.733 175.900 0.131 0.000 0.965 198 Y CA -0.713 57.497 58.100 0.183 0.000 1.108 198 Y CB 0.789 39.331 38.460 0.137 0.000 1.180 198 Y HN 0.684 nan 8.280 nan 0.000 0.458 199 Y N 2.344 122.261 120.300 -0.638 0.000 2.777 199 Y HA 0.392 4.925 4.550 -0.029 0.000 0.248 199 Y C -0.356 175.236 175.900 -0.512 0.000 1.127 199 Y CA -0.899 56.953 58.100 -0.413 0.000 1.149 199 Y CB -0.250 38.015 38.460 -0.325 0.000 1.230 199 Y HN 0.535 nan 8.280 nan 0.000 0.586 200 E N 2.843 122.479 120.200 -0.941 0.000 2.159 200 E HA 0.009 4.343 4.350 -0.027 0.000 0.272 200 E C -0.323 176.069 176.600 -0.346 0.000 1.138 200 E CA 0.204 56.111 56.400 -0.822 0.000 0.915 200 E CB 0.043 29.411 29.700 -0.553 0.000 1.028 200 E HN 0.412 nan 8.360 nan 0.000 0.423 201 D N 2.956 123.154 120.400 -0.337 0.000 2.708 201 D HA -0.191 4.434 4.640 -0.027 0.000 0.236 201 D C -0.097 176.188 176.300 -0.026 0.000 1.146 201 D CA 1.455 55.372 54.000 -0.139 0.000 0.662 201 D CB -1.129 39.612 40.800 -0.099 0.000 1.059 201 D HN 0.729 nan 8.370 nan 0.000 0.428 202 G N -0.280 108.521 108.800 0.002 0.000 2.325 202 G HA2 0.399 4.343 3.960 -0.027 0.000 0.295 202 G HA3 0.399 4.343 3.960 -0.027 0.000 0.295 202 G C -1.683 173.309 174.900 0.154 0.000 1.274 202 G CA -0.359 44.793 45.100 0.087 0.000 0.857 202 G HN 0.205 nan 8.290 nan 0.000 0.499 203 N N -0.585 118.236 118.700 0.201 0.000 2.629 203 N HA 0.510 5.234 4.740 -0.027 0.000 0.277 203 N C -1.600 174.077 175.510 0.278 0.000 1.188 203 N CA -0.278 52.949 53.050 0.294 0.000 0.835 203 N CB 1.748 40.366 38.487 0.218 0.000 1.420 203 N HN 0.550 nan 8.380 nan 0.000 0.542 204 V N 3.341 123.478 119.914 0.372 0.000 2.487 204 V HA 0.551 4.655 4.120 -0.027 0.000 0.298 204 V C -0.489 175.816 176.094 0.351 0.000 1.028 204 V CA -0.551 61.924 62.300 0.291 0.000 0.860 204 V CB 1.763 33.737 31.823 0.251 0.000 0.991 204 V HN 0.555 nan 8.190 nan 0.000 0.427 205 Q N 3.244 123.183 119.800 0.231 0.000 2.347 205 Q HA 0.568 4.892 4.340 -0.027 0.000 0.271 205 Q C -1.426 174.664 176.000 0.151 0.000 1.064 205 Q CA -0.965 54.970 55.803 0.220 0.000 0.800 205 Q CB 3.226 32.048 28.738 0.140 0.000 1.304 205 Q HN 0.597 nan 8.270 nan 0.000 0.438 206 L N 2.660 123.987 121.223 0.173 0.000 2.276 206 L HA 0.478 4.802 4.340 -0.027 0.000 0.286 206 L C -1.357 175.592 176.870 0.132 0.000 1.061 206 L CA -0.257 54.664 54.840 0.135 0.000 0.807 206 L CB 1.347 43.516 42.059 0.184 0.000 1.177 206 L HN 0.412 nan 8.230 nan 0.000 0.429 207 V N 4.695 124.666 119.914 0.095 0.000 2.483 207 V HA 0.717 4.821 4.120 -0.027 0.000 0.297 207 V C -0.354 175.803 176.094 0.105 0.000 1.027 207 V CA -0.319 62.038 62.300 0.096 0.000 0.855 207 V CB 1.558 33.421 31.823 0.066 0.000 0.995 207 V HN 0.868 nan 8.190 nan 0.000 0.424 208 S N 3.519 119.304 115.700 0.141 0.000 2.556 208 S HA 0.870 5.324 4.470 -0.027 0.000 0.271 208 S C -1.355 173.381 174.600 0.227 0.000 1.135 208 S CA -0.521 57.779 58.200 0.168 0.000 0.858 208 S CB 1.604 64.922 63.200 0.197 0.000 1.114 208 S HN 1.223 nan 8.310 nan 0.000 0.468 209 H N 0.524 119.628 119.070 0.057 0.000 3.064 209 H HA 0.732 5.272 4.556 -0.028 0.000 0.352 209 H C -1.371 173.847 175.328 -0.184 0.000 1.260 209 H CA -0.888 55.107 56.048 -0.088 0.000 1.160 209 H CB 1.306 30.986 29.762 -0.136 0.000 1.879 209 H HN 0.591 nan 8.280 nan 0.000 0.544 210 K N 1.641 121.793 120.400 -0.413 0.000 2.468 210 K HA 0.282 4.586 4.320 -0.027 0.000 0.252 210 K C -1.588 174.826 176.600 -0.311 0.000 0.932 210 K CA -0.858 55.159 56.287 -0.450 0.000 0.794 210 K CB 1.702 33.802 32.500 -0.668 0.000 1.241 210 K HN 0.720 nan 8.250 nan 0.000 0.428 211 D N 4.046 124.322 120.400 -0.208 0.000 2.225 211 D HA 0.312 4.936 4.640 -0.027 0.000 0.248 211 D C -0.073 176.097 176.300 -0.216 0.000 1.096 211 D CA -0.193 53.693 54.000 -0.190 0.000 0.863 211 D CB 1.118 41.854 40.800 -0.106 0.000 1.156 211 D HN 0.333 nan 8.370 nan 0.000 0.450 212 I N 1.573 121.968 120.570 -0.292 0.000 2.474 212 I HA 0.277 4.431 4.170 -0.027 0.000 0.294 212 I C 0.004 176.003 176.117 -0.197 0.000 1.005 212 I CA -0.574 60.580 61.300 -0.244 0.000 1.113 212 I CB 1.670 39.449 38.000 -0.367 0.000 1.289 212 I HN 0.263 nan 8.210 nan 0.000 0.436 213 Q N 4.508 124.250 119.800 -0.097 0.000 2.304 213 Q HA 0.507 4.831 4.340 -0.027 0.000 0.270 213 Q C -1.817 174.177 176.000 -0.010 0.000 1.035 213 Q CA -0.363 55.400 55.803 -0.067 0.000 0.781 213 Q CB 2.479 31.183 28.738 -0.056 0.000 1.261 213 Q HN 0.685 nan 8.270 nan 0.000 0.444 214 D N 0.477 120.880 120.400 0.006 0.000 2.851 214 D HA 0.527 5.151 4.640 -0.027 0.000 0.339 214 D C -1.746 174.587 176.300 0.056 0.000 1.347 214 D CA 0.012 54.043 54.000 0.052 0.000 0.888 214 D CB 1.984 42.849 40.800 0.109 0.000 1.431 214 D HN 0.547 nan 8.370 nan 0.000 0.509 215 S N -0.753 115.001 115.700 0.089 0.000 2.537 215 S HA 0.746 5.201 4.470 -0.027 0.000 0.271 215 S C -1.073 173.616 174.600 0.147 0.000 1.148 215 S CA -0.658 57.607 58.200 0.108 0.000 0.868 215 S CB 1.126 64.375 63.200 0.082 0.000 1.115 215 S HN 0.798 nan 8.310 nan 0.000 0.461 216 V N -0.878 119.155 119.914 0.197 0.000 3.007 216 V HA 0.647 4.751 4.120 -0.027 0.000 0.311 216 V C -0.720 175.498 176.094 0.208 0.000 1.120 216 V CA -1.101 61.334 62.300 0.226 0.000 0.980 216 V CB 1.702 33.733 31.823 0.347 0.000 1.033 216 V HN 0.925 nan 8.190 nan 0.000 0.429 217 Q N 1.237 121.131 119.800 0.157 0.000 2.337 217 Q HA 0.416 4.740 4.340 -0.027 0.000 0.270 217 Q C -0.383 175.707 176.000 0.149 0.000 1.002 217 Q CA 0.188 56.067 55.803 0.126 0.000 0.888 217 Q CB 2.004 30.792 28.738 0.084 0.000 1.222 217 Q HN 0.778 nan 8.270 nan 0.000 0.400 218 V N 2.069 122.070 119.914 0.145 0.000 2.547 218 V HA 0.549 4.653 4.120 -0.027 0.000 0.299 218 V C -0.157 176.023 176.094 0.143 0.000 1.040 218 V CA 0.176 62.577 62.300 0.168 0.000 0.913 218 V CB 1.948 33.880 31.823 0.183 0.000 0.992 218 V HN 0.927 nan 8.190 nan 0.000 0.449 219 S N 2.772 118.570 115.700 0.163 0.000 4.019 219 S HA 0.346 4.800 4.470 -0.027 0.000 0.199 219 S C 0.066 174.750 174.600 0.140 0.000 1.177 219 S CA 0.294 58.559 58.200 0.110 0.000 1.478 219 S CB 0.734 63.946 63.200 0.021 0.000 1.580 219 S HN 0.919 nan 8.310 nan 0.000 0.766 220 S N 1.993 117.675 115.700 -0.029 0.000 2.603 220 S HA 0.133 4.587 4.470 -0.027 0.000 0.268 220 S C 0.932 175.208 174.600 -0.541 0.000 1.317 220 S CA 0.138 58.249 58.200 -0.147 0.000 1.012 220 S CB 0.286 63.392 63.200 -0.155 0.000 0.926 220 S HN 0.608 nan 8.310 nan 0.000 0.539 221 D N 3.100 122.997 120.400 -0.838 0.000 2.106 221 D HA -0.162 4.462 4.640 -0.027 0.000 0.191 221 D C 1.925 177.634 176.300 -0.986 0.000 0.997 221 D CA 1.711 54.726 54.000 -1.642 0.000 0.834 221 D CB -1.036 39.004 40.800 -1.266 0.000 0.956 221 D HN 0.339 nan 8.370 nan 0.000 0.448 222 V N 0.569 120.141 119.914 -0.570 0.000 2.358 222 V HA -0.229 3.875 4.120 -0.027 0.000 0.246 222 V C 2.757 178.643 176.094 -0.347 0.000 1.047 222 V CA 1.955 64.023 62.300 -0.386 0.000 1.035 222 V CB -0.804 30.868 31.823 -0.252 0.000 0.658 222 V HN 0.179 nan 8.190 nan 0.000 0.452 223 Q N 0.203 119.814 119.800 -0.314 0.000 2.167 223 Q HA -0.142 4.182 4.340 -0.027 0.000 0.202 223 Q C 2.146 177.973 176.000 -0.289 0.000 0.970 223 Q CA 2.267 57.929 55.803 -0.235 0.000 0.855 223 Q CB -0.568 28.075 28.738 -0.159 0.000 0.911 223 Q HN 0.661 nan 8.270 nan 0.000 0.438 224 T N 0.106 114.405 114.554 -0.425 0.000 2.737 224 T HA -0.056 4.279 4.350 -0.027 0.000 0.265 224 T C 1.767 175.998 174.700 -0.782 0.000 1.038 224 T CA 1.212 62.982 62.100 -0.550 0.000 1.144 224 T CB -0.635 67.921 68.868 -0.521 0.000 0.866 224 T HN 0.436 nan 8.240 nan 0.000 0.434 225 A N 2.148 124.558 122.820 -0.683 0.000 1.903 225 A HA -0.245 4.059 4.320 -0.027 0.000 0.219 225 A C 2.255 179.654 177.584 -0.309 0.000 1.191 225 A CA 1.988 53.728 52.037 -0.494 0.000 0.638 225 A CB -0.575 18.213 19.000 -0.353 0.000 0.823 225 A HN 0.497 nan 8.150 nan 0.000 0.451 226 K N -0.694 119.554 120.400 -0.253 0.000 2.057 226 K HA -0.145 4.159 4.320 -0.027 0.000 0.207 226 K C 2.033 178.562 176.600 -0.119 0.000 1.049 226 K CA 1.388 57.583 56.287 -0.153 0.000 0.931 226 K CB -0.161 32.265 32.500 -0.124 0.000 0.714 226 K HN 0.441 nan 8.250 nan 0.000 0.440 227 E N 0.526 120.648 120.200 -0.131 0.000 2.051 227 E HA -0.156 4.178 4.350 -0.027 0.000 0.192 227 E C 2.006 178.663 176.600 0.096 0.000 0.991 227 E CA 1.274 57.662 56.400 -0.019 0.000 0.799 227 E CB -0.324 29.377 29.700 0.001 0.000 0.748 227 E HN 0.374 nan 8.360 nan 0.000 0.449 228 F N 0.298 120.099 119.950 -0.248 0.000 2.069 228 F HA -0.218 4.292 4.527 -0.028 0.000 0.298 228 F C 2.439 178.028 175.800 -0.351 0.000 1.113 228 F CA 0.126 57.878 58.000 -0.413 0.000 1.214 228 F CB -0.210 38.270 39.000 -0.868 0.000 0.978 228 F HN 0.020 nan 8.300 nan 0.000 0.474 229 I N 0.702 121.191 120.570 -0.135 0.000 2.286 229 I HA -0.279 3.875 4.170 -0.027 0.000 0.248 229 I C 2.209 178.136 176.117 -0.317 0.000 1.115 229 I CA 1.460 62.576 61.300 -0.306 0.000 1.392 229 I CB -0.614 37.255 38.000 -0.218 0.000 1.065 229 I HN -0.051 nan 8.210 nan 0.000 0.418 230 K N 0.569 120.877 120.400 -0.153 0.000 2.057 230 K HA -0.127 4.177 4.320 -0.027 0.000 0.206 230 K C 2.011 178.548 176.600 -0.105 0.000 1.050 230 K CA 1.290 57.519 56.287 -0.096 0.000 0.935 230 K CB -0.060 32.423 32.500 -0.028 0.000 0.715 230 K HN 0.085 nan 8.250 nan 0.000 0.439 231 I N 1.303 121.818 120.570 -0.093 0.000 2.163 231 I HA -0.270 3.884 4.170 -0.027 0.000 0.243 231 I C 2.245 178.189 176.117 -0.288 0.000 1.085 231 I CA 1.488 62.737 61.300 -0.085 0.000 1.347 231 I CB -0.906 37.105 38.000 0.018 0.000 1.044 231 I HN 0.237 nan 8.210 nan 0.000 0.408 232 I N 0.587 120.780 120.570 -0.628 0.000 2.163 232 I HA -0.319 3.835 4.170 -0.027 0.000 0.243 232 I C 2.636 178.506 176.117 -0.413 0.000 1.085 232 I CA 1.555 62.272 61.300 -0.972 0.000 1.347 232 I CB -0.391 36.904 38.000 -1.176 0.000 1.044 232 I HN 0.330 nan 8.210 nan 0.000 0.408 233 E N 1.210 121.156 120.200 -0.423 0.000 2.051 233 E HA -0.250 4.084 4.350 -0.027 0.000 0.192 233 E C 1.938 178.573 176.600 0.059 0.000 0.991 233 E CA 1.527 57.849 56.400 -0.131 0.000 0.799 233 E CB 0.055 29.721 29.700 -0.056 0.000 0.748 233 E HN 0.422 nan 8.360 nan 0.000 0.449 234 N N 0.515 119.239 118.700 0.040 0.000 2.120 234 N HA -0.136 4.588 4.740 -0.027 0.000 0.188 234 N C 1.589 177.202 175.510 0.171 0.000 1.024 234 N CA 1.391 54.502 53.050 0.103 0.000 0.852 234 N CB -0.498 38.038 38.487 0.082 0.000 1.003 234 N HN 0.276 nan 8.380 nan 0.000 0.424 235 A N 1.393 124.345 122.820 0.221 0.000 1.873 235 A HA -0.104 4.200 4.320 -0.027 0.000 0.215 235 A C 2.070 179.910 177.584 0.426 0.000 1.186 235 A CA 1.254 53.501 52.037 0.350 0.000 0.616 235 A CB -0.455 18.890 19.000 0.576 0.000 0.823 235 A HN 0.311 nan 8.150 nan 0.000 0.442 236 E N -0.011 120.475 120.200 0.476 0.000 2.077 236 E HA -0.175 4.159 4.350 -0.027 0.000 0.193 236 E C 1.734 178.569 176.600 0.391 0.000 0.989 236 E CA 1.099 57.844 56.400 0.575 0.000 0.800 236 E CB -0.251 29.808 29.700 0.597 0.000 0.746 236 E HN 0.510 nan 8.360 nan 0.000 0.452 237 N N 1.169 120.025 118.700 0.259 0.000 2.120 237 N HA -0.189 4.535 4.740 -0.027 0.000 0.188 237 N C 1.712 177.335 175.510 0.187 0.000 1.024 237 N CA 0.979 54.135 53.050 0.176 0.000 0.852 237 N CB -0.261 38.311 38.487 0.142 0.000 1.003 237 N HN 0.286 nan 8.380 nan 0.000 0.424 238 E N -0.462 119.870 120.200 0.220 0.000 2.085 238 E HA -0.239 4.095 4.350 -0.027 0.000 0.194 238 E C 1.799 178.559 176.600 0.266 0.000 0.994 238 E CA 0.907 57.431 56.400 0.207 0.000 0.801 238 E CB -0.148 29.673 29.700 0.201 0.000 0.743 238 E HN 0.374 nan 8.360 nan 0.000 0.453 239 Y N 1.463 121.882 120.300 0.197 0.000 2.133 239 Y HA -0.185 4.348 4.550 -0.027 0.000 0.287 239 Y C 2.101 178.132 175.900 0.218 0.000 1.134 239 Y CA 2.084 60.312 58.100 0.213 0.000 1.133 239 Y CB -0.549 38.093 38.460 0.303 0.000 0.987 239 Y HN 0.083 nan 8.280 nan 0.000 0.502 240 Q N -0.772 119.103 119.800 0.125 0.000 2.096 240 Q HA -0.191 4.133 4.340 -0.027 0.000 0.204 240 Q C 2.158 178.158 176.000 -0.000 0.000 0.982 240 Q CA 2.561 58.353 55.803 -0.017 0.000 0.850 240 Q CB -0.414 28.328 28.738 0.006 0.000 0.901 240 Q HN 0.416 nan 8.270 nan 0.000 0.422 241 T N 0.670 115.257 114.554 0.054 0.000 2.746 241 T HA -0.185 4.149 4.350 -0.027 0.000 0.267 241 T C 1.891 176.625 174.700 0.057 0.000 1.039 241 T CA 1.279 63.409 62.100 0.051 0.000 1.142 241 T CB -0.355 68.552 68.868 0.066 0.000 0.866 241 T HN 0.436 nan 8.240 nan 0.000 0.444 242 A N 0.860 123.729 122.820 0.082 0.000 1.933 242 A HA -0.008 4.296 4.320 -0.027 0.000 0.218 242 A C 2.277 179.898 177.584 0.062 0.000 1.175 242 A CA 1.139 53.228 52.037 0.086 0.000 0.628 242 A CB -0.738 18.346 19.000 0.139 0.000 0.814 242 A HN 0.528 nan 8.150 nan 0.000 0.444 243 I N -0.450 120.129 120.570 0.015 0.000 2.179 243 I HA -0.221 3.934 4.170 -0.027 0.000 0.242 243 I C 2.679 178.898 176.117 0.170 0.000 1.088 243 I CA 1.427 62.752 61.300 0.042 0.000 1.357 243 I CB -0.253 37.710 38.000 -0.062 0.000 1.051 243 I HN 0.227 nan 8.210 nan 0.000 0.409 244 S N 0.257 116.017 115.700 0.100 0.000 2.383 244 S HA -0.216 4.238 4.470 -0.027 0.000 0.229 244 S C 1.831 176.498 174.600 0.111 0.000 1.030 244 S CA 1.386 59.640 58.200 0.090 0.000 1.002 244 S CB -0.302 62.905 63.200 0.012 0.000 0.829 244 S HN 0.470 nan 8.310 nan 0.000 0.467 245 E N 1.023 121.272 120.200 0.082 0.000 2.150 245 E HA -0.089 4.246 4.350 -0.027 0.000 0.193 245 E C 1.729 178.371 176.600 0.070 0.000 0.985 245 E CA 0.759 57.200 56.400 0.067 0.000 0.814 245 E CB -0.142 29.590 29.700 0.053 0.000 0.752 245 E HN 0.364 nan 8.360 nan 0.000 0.466 246 N N 0.215 118.957 118.700 0.069 0.000 2.171 246 N HA -0.128 4.597 4.740 -0.027 0.000 0.184 246 N C 1.547 177.056 175.510 -0.002 0.000 1.021 246 N CA 0.965 54.024 53.050 0.014 0.000 0.854 246 N CB -0.371 38.096 38.487 -0.033 0.000 0.994 246 N HN 0.237 nan 8.380 nan 0.000 0.426 247 Y N 1.320 121.612 120.300 -0.013 0.000 2.165 247 Y HA -0.221 4.315 4.550 -0.024 0.000 0.286 247 Y C 2.721 178.611 175.900 -0.017 0.000 1.155 247 Y CA 1.540 59.626 58.100 -0.024 0.000 1.164 247 Y CB -0.154 38.283 38.460 -0.038 0.000 0.978 247 Y HN 0.081 nan 8.280 nan 0.000 0.513 248 Q N -0.321 119.571 119.800 0.154 0.000 2.084 248 Q HA -0.140 4.184 4.340 -0.027 0.000 0.202 248 Q C 2.098 178.138 176.000 0.066 0.000 0.978 248 Q CA 2.393 58.250 55.803 0.089 0.000 0.844 248 Q CB -0.436 28.340 28.738 0.063 0.000 0.898 248 Q HN 0.336 nan 8.270 nan 0.000 0.426 249 T N 0.165 114.750 114.554 0.052 0.000 2.777 249 T HA -0.083 4.251 4.350 -0.027 0.000 0.266 249 T C 1.690 176.414 174.700 0.039 0.000 1.040 249 T CA 1.466 63.589 62.100 0.039 0.000 1.141 249 T CB -0.169 68.715 68.868 0.027 0.000 0.868 249 T HN 0.288 nan 8.240 nan 0.000 0.444 250 M N 1.029 120.642 119.600 0.021 0.000 2.159 250 M HA -0.085 4.379 4.480 -0.027 0.000 0.263 250 M C 2.520 178.869 176.300 0.082 0.000 1.063 250 M CA 1.208 56.520 55.300 0.021 0.000 1.110 250 M CB -0.310 32.252 32.600 -0.063 0.000 1.374 250 M HN 0.162 nan 8.290 nan 0.000 0.411 251 S N 0.085 115.832 115.700 0.079 0.000 2.362 251 S HA -0.087 4.367 4.470 -0.027 0.000 0.221 251 S C 1.305 175.995 174.600 0.150 0.000 1.032 251 S CA 1.055 59.323 58.200 0.114 0.000 0.973 251 S CB -0.212 63.033 63.200 0.076 0.000 0.849 251 S HN 0.425 nan 8.310 nan 0.000 0.465 252 D N 0.394 120.852 120.400 0.097 0.000 2.333 252 D HA 0.124 4.748 4.640 -0.027 0.000 0.208 252 D C 1.424 177.761 176.300 0.063 0.000 0.984 252 D CA 0.831 54.877 54.000 0.076 0.000 0.873 252 D CB 0.127 40.959 40.800 0.052 0.000 0.935 252 D HN 0.331 nan 8.370 nan 0.000 0.521 253 T N -1.070 113.523 114.554 0.066 0.000 3.330 253 T HA 0.021 4.355 4.350 -0.027 0.000 0.240 253 T C 1.909 176.638 174.700 0.049 0.000 0.988 253 T CA 0.489 62.615 62.100 0.044 0.000 1.253 253 T CB -0.318 68.569 68.868 0.033 0.000 1.163 253 T HN -0.089 nan 8.240 nan 0.000 0.382 254 T N 2.662 117.255 114.554 0.065 0.000 2.674 254 T HA -0.036 4.298 4.350 -0.027 0.000 0.265 254 T C 1.634 176.394 174.700 0.101 0.000 1.039 254 T CA 1.295 63.435 62.100 0.067 0.000 1.150 254 T CB -0.531 68.376 68.868 0.064 0.000 0.864 254 T HN 0.231 nan 8.240 nan 0.000 0.427 255 F N 2.271 122.218 119.950 -0.005 0.000 2.102 255 F HA -0.028 4.485 4.527 -0.024 0.000 0.298 255 F C 2.186 177.986 175.800 0.001 0.000 1.105 255 F CA 1.209 59.207 58.000 -0.002 0.000 1.239 255 F CB -0.301 38.699 39.000 -0.000 0.000 0.991 255 F HN -0.031 nan 8.300 nan 0.000 0.474 256 K N 0.052 120.404 120.400 -0.080 0.000 2.063 256 K HA -0.162 4.142 4.320 -0.027 0.000 0.208 256 K C 2.220 178.719 176.600 -0.169 0.000 1.048 256 K CA 1.344 57.528 56.287 -0.173 0.000 0.928 256 K CB -0.581 31.898 32.500 -0.035 0.000 0.713 256 K HN 0.361 nan 8.250 nan 0.000 0.442 257 A N 1.076 123.840 122.820 -0.094 0.000 2.066 257 A HA -0.052 4.252 4.320 -0.027 0.000 0.218 257 A C 2.020 179.549 177.584 -0.092 0.000 1.157 257 A CA 0.879 52.873 52.037 -0.072 0.000 0.670 257 A CB -0.386 18.595 19.000 -0.033 0.000 0.804 257 A HN 0.143 nan 8.150 nan 0.000 0.453 258 L N -1.650 119.498 121.223 -0.126 0.000 2.056 258 L HA 0.004 4.328 4.340 -0.027 0.000 0.207 258 L C 1.506 178.295 176.870 -0.136 0.000 1.078 258 L CA 0.998 55.771 54.840 -0.110 0.000 0.749 258 L CB -0.061 41.945 42.059 -0.089 0.000 0.901 258 L HN 0.401 nan 8.230 nan 0.000 0.433 259 R N -0.533 119.833 120.500 -0.223 0.000 2.566 259 R HA 0.328 4.652 4.340 -0.027 0.000 0.271 259 R C -0.844 175.337 176.300 -0.197 0.000 1.071 259 R CA -0.692 55.300 56.100 -0.180 0.000 0.915 259 R CB 1.555 31.756 30.300 -0.165 0.000 1.228 259 R HN -0.009 nan 8.270 nan 0.000 0.449 260 R N 2.056 122.482 120.500 -0.123 0.000 2.694 260 R HA 0.028 4.352 4.340 -0.027 0.000 0.268 260 R C 0.909 177.156 176.300 -0.089 0.000 1.061 260 R CA 0.034 56.074 56.100 -0.099 0.000 1.133 260 R CB 0.691 30.951 30.300 -0.067 0.000 1.020 260 R HN 0.662 nan 8.270 nan 0.000 0.475 261 Q N 0.569 120.328 119.800 -0.068 0.000 2.083 261 Q HA 0.011 4.335 4.340 -0.027 0.000 0.198 261 Q C 0.267 176.255 176.000 -0.020 0.000 0.969 261 Q CA 1.048 56.829 55.803 -0.036 0.000 0.838 261 Q CB 0.188 28.916 28.738 -0.017 0.000 0.900 261 Q HN 0.414 nan 8.270 nan 0.000 0.436 262 L N -0.294 120.914 121.223 -0.025 0.000 2.415 262 L HA 0.442 4.766 4.340 -0.027 0.000 0.256 262 L C -2.459 174.392 176.870 -0.033 0.000 1.010 262 L CA -2.496 52.331 54.840 -0.021 0.000 0.826 262 L CB 2.121 44.172 42.059 -0.013 0.000 1.405 262 L HN -0.144 nan 8.230 nan 0.000 0.410 263 P HA -0.009 nan 4.420 nan 0.000 0.271 263 P C 0.923 178.198 177.300 -0.042 0.000 1.238 263 P CA -0.456 62.614 63.100 -0.050 0.000 0.794 263 P CB 0.442 32.101 31.700 -0.068 0.000 0.959 264 V N -1.825 118.064 119.914 -0.042 0.000 2.568 264 V HA -0.227 3.877 4.120 -0.027 0.000 0.253 264 V C 1.783 177.858 176.094 -0.031 0.000 1.072 264 V CA 2.406 64.686 62.300 -0.034 0.000 1.084 264 V CB -2.551 29.252 31.823 -0.034 0.000 0.676 264 V HN 0.691 nan 8.190 nan 0.000 0.469 265 T N -2.528 112.004 114.554 -0.037 0.000 3.051 265 T HA -0.082 4.252 4.350 -0.027 0.000 0.269 265 T C 1.271 175.956 174.700 -0.025 0.000 1.127 265 T CA 0.843 62.923 62.100 -0.032 0.000 1.107 265 T CB -0.623 68.220 68.868 -0.040 0.000 0.898 265 T HN 0.619 nan 8.240 nan 0.000 0.517 266 R N 0.143 120.629 120.500 -0.024 0.000 3.758 266 R HA -0.132 4.192 4.340 -0.027 0.000 0.299 266 R C -0.067 176.226 176.300 -0.012 0.000 1.182 266 R CA 1.008 57.099 56.100 -0.016 0.000 0.809 266 R CB -2.620 27.673 30.300 -0.012 0.000 1.249 266 R HN 0.577 nan 8.270 nan 0.000 0.497 267 T N -0.702 113.842 114.554 -0.017 0.000 2.896 267 T HA 0.407 4.741 4.350 -0.027 0.000 0.297 267 T C -0.457 174.235 174.700 -0.014 0.000 1.108 267 T CA -0.897 61.198 62.100 -0.010 0.000 1.004 267 T CB 1.473 70.335 68.868 -0.010 0.000 1.159 267 T HN 0.094 nan 8.240 nan 0.000 0.499 268 K N 1.839 122.243 120.400 0.006 0.000 2.286 268 K HA 0.285 4.589 4.320 -0.027 0.000 0.256 268 K C 0.316 176.899 176.600 -0.029 0.000 0.999 268 K CA -0.231 56.065 56.287 0.016 0.000 0.908 268 K CB 0.372 32.913 32.500 0.069 0.000 0.981 268 K HN 0.509 nan 8.250 nan 0.000 0.500 269 I N 1.652 122.169 120.570 -0.089 0.000 2.710 269 I HA -0.132 4.022 4.170 -0.027 0.000 0.286 269 I C 0.646 176.629 176.117 -0.224 0.000 1.181 269 I CA 0.176 61.299 61.300 -0.295 0.000 1.430 269 I CB 0.218 37.796 38.000 -0.703 0.000 1.367 269 I HN 0.511 nan 8.210 nan 0.000 0.577 270 D N 6.049 126.332 120.400 -0.194 0.000 2.422 270 D HA 0.044 4.668 4.640 -0.027 0.000 0.227 270 D C 0.489 176.736 176.300 -0.088 0.000 1.190 270 D CA -0.192 53.769 54.000 -0.065 0.000 0.905 270 D CB 0.366 41.143 40.800 -0.038 0.000 1.034 270 D HN 0.330 nan 8.370 nan 0.000 0.507 271 W N 2.716 124.016 121.300 -0.001 0.000 2.402 271 W HA -0.100 4.543 4.660 -0.027 0.000 0.286 271 W C 1.786 178.305 176.519 -0.000 0.000 1.221 271 W CA 0.134 57.478 57.345 -0.000 0.000 1.257 271 W CB -0.150 29.310 29.460 0.000 0.000 1.120 271 W HN 0.391 nan 8.180 nan 0.000 0.551 272 N N 0.509 119.324 118.700 0.191 0.000 2.166 272 N HA -0.177 4.547 4.740 -0.027 0.000 0.186 272 N C 1.538 177.085 175.510 0.061 0.000 1.019 272 N CA 1.449 54.566 53.050 0.112 0.000 0.856 272 N CB -0.760 37.774 38.487 0.079 0.000 0.993 272 N HN 0.231 nan 8.380 nan 0.000 0.426 273 K N 0.583 120.998 120.400 0.025 0.000 2.026 273 K HA -0.051 4.253 4.320 -0.027 0.000 0.208 273 K C 1.893 178.477 176.600 -0.027 0.000 1.048 273 K CA 0.816 57.096 56.287 -0.012 0.000 0.929 273 K CB -0.229 32.246 32.500 -0.041 0.000 0.713 273 K HN -0.027 nan 8.250 nan 0.000 0.439 274 I N 1.263 121.798 120.570 -0.059 0.000 2.423 274 I HA -0.220 3.934 4.170 -0.027 0.000 0.254 274 I C 1.586 177.704 176.117 0.001 0.000 1.151 274 I CA 1.220 62.470 61.300 -0.083 0.000 1.421 274 I CB 0.084 37.951 38.000 -0.221 0.000 1.079 274 I HN 0.206 nan 8.210 nan 0.000 0.431 275 L N -0.970 120.283 121.223 0.050 0.000 2.509 275 L HA 0.056 4.380 4.340 -0.027 0.000 0.222 275 L C 1.427 178.319 176.870 0.036 0.000 1.123 275 L CA -0.185 54.694 54.840 0.065 0.000 0.856 275 L CB -0.484 41.633 42.059 0.095 0.000 0.985 275 L HN 0.037 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.713 115.700 0.021 0.000 2.498 276 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 276 S CA 0.000 58.207 58.200 0.012 0.000 1.107 276 S CB 0.000 63.202 63.200 0.004 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517