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_J 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 1.255 116.941 115.700 -0.024 0.000 2.632 9 S HA 0.395 4.865 4.470 -0.000 0.000 0.267 9 S C 0.582 175.166 174.600 -0.026 0.000 1.276 9 S CA -0.194 57.993 58.200 -0.023 0.000 0.998 9 S CB 1.465 64.652 63.200 -0.022 0.000 0.953 9 S HN 0.701 nan 8.310 nan 0.000 0.547 10 D N 0.873 121.259 120.400 -0.023 0.000 2.144 10 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 10 D C 1.812 178.095 176.300 -0.029 0.000 0.984 10 D CA 1.451 55.437 54.000 -0.024 0.000 0.834 10 D CB -0.208 40.582 40.800 -0.017 0.000 0.955 10 D HN 0.777 nan 8.370 nan 0.000 0.465 11 E N 0.123 120.307 120.200 -0.027 0.000 2.077 11 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 11 E C 1.871 178.447 176.600 -0.041 0.000 0.989 11 E CA 0.903 57.285 56.400 -0.029 0.000 0.800 11 E CB 0.041 29.726 29.700 -0.026 0.000 0.746 11 E HN 0.143 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 -0.160 4.190 4.350 -0.000 0.000 0.192 12 E C 1.633 178.187 176.600 -0.076 0.000 0.984 12 E CA 1.295 57.660 56.400 -0.057 0.000 0.806 12 E CB 0.098 29.768 29.700 -0.049 0.000 0.750 12 E HN 0.069 nan 8.360 nan 0.000 0.458 13 K N -0.348 120.013 120.400 -0.066 0.000 2.026 13 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 13 K C 2.139 178.682 176.600 -0.095 0.000 1.048 13 K CA 1.326 57.567 56.287 -0.077 0.000 0.929 13 K CB -0.335 32.133 32.500 -0.052 0.000 0.713 13 K HN 0.083 nan 8.250 nan 0.000 0.439 14 V N 1.712 121.583 119.914 -0.072 0.000 2.667 14 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 14 V C 2.380 178.425 176.094 -0.082 0.000 1.065 14 V CA 1.277 63.535 62.300 -0.070 0.000 1.083 14 V CB -0.352 31.447 31.823 -0.039 0.000 0.692 14 V HN 0.266 nan 8.190 nan 0.000 0.468 15 R N -0.122 120.330 120.500 -0.080 0.000 2.081 15 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 15 R C 2.193 178.395 176.300 -0.163 0.000 1.131 15 R CA 2.227 58.276 56.100 -0.085 0.000 0.960 15 R CB -0.367 29.887 30.300 -0.076 0.000 0.856 15 R HN 0.535 nan 8.270 nan 0.000 0.436 16 I N 0.833 121.264 120.570 -0.232 0.000 2.226 16 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 16 I C 2.619 178.402 176.117 -0.557 0.000 1.100 16 I CA 1.246 62.278 61.300 -0.447 0.000 1.374 16 I CB -0.389 37.340 38.000 -0.452 0.000 1.057 16 I HN 0.299 nan 8.210 nan 0.000 0.413 17 A N 0.829 123.465 122.820 -0.306 0.000 1.883 17 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 17 A C 2.562 180.059 177.584 -0.145 0.000 1.186 17 A CA 2.019 53.952 52.037 -0.174 0.000 0.624 17 A CB -0.949 17.985 19.000 -0.109 0.000 0.822 17 A HN 0.431 nan 8.150 nan 0.000 0.444 18 A N -0.191 122.532 122.820 -0.162 0.000 1.908 18 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 18 A C 2.149 179.637 177.584 -0.161 0.000 1.181 18 A CA 2.177 54.106 52.037 -0.179 0.000 0.627 18 A CB -0.526 18.402 19.000 -0.121 0.000 0.818 18 A HN 0.599 nan 8.150 nan 0.000 0.445 19 K N -1.500 118.789 120.400 -0.186 0.000 2.032 19 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 19 K C 1.734 178.236 176.600 -0.163 0.000 1.048 19 K CA 1.796 57.938 56.287 -0.241 0.000 0.927 19 K CB -0.361 32.013 32.500 -0.210 0.000 0.712 19 K HN 0.308 nan 8.250 nan 0.000 0.441 20 F N 1.581 121.464 119.950 -0.112 0.000 2.069 20 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 20 F C 2.248 177.987 175.800 -0.101 0.000 1.113 20 F CA 0.874 58.837 58.000 -0.061 0.000 1.214 20 F CB -0.829 38.130 39.000 -0.068 0.000 0.978 20 F HN 0.021 nan 8.300 nan 0.000 0.474 21 I N -0.065 120.544 120.570 0.065 0.000 2.208 21 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 21 I C 2.345 178.466 176.117 0.008 0.000 1.097 21 I CA 2.017 63.286 61.300 -0.051 0.000 1.363 21 I CB -0.773 37.195 38.000 -0.052 0.000 1.051 21 I HN 0.229 nan 8.210 nan 0.000 0.413 22 T N -3.439 111.111 114.554 -0.007 0.000 3.085 22 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 22 T C 1.180 175.990 174.700 0.184 0.000 1.127 22 T CA 0.909 63.071 62.100 0.103 0.000 1.103 22 T CB -0.579 68.252 68.868 -0.062 0.000 0.921 22 T HN 0.496 nan 8.240 nan 0.000 0.510 23 H N 0.634 119.825 119.070 0.203 0.000 2.542 23 H HA 0.646 5.202 4.556 -0.000 0.000 0.283 23 H C 1.023 176.427 175.328 0.127 0.000 1.059 23 H CA -0.633 55.515 56.048 0.166 0.000 1.162 23 H CB 0.233 30.074 29.762 0.131 0.000 1.539 23 H HN 0.470 nan 8.280 nan 0.000 0.543 24 A N 2.958 125.915 122.820 0.229 0.000 2.546 24 A HA 0.102 4.422 4.320 -0.000 0.000 0.243 24 A C -1.890 175.844 177.584 0.251 0.000 1.063 24 A CA -1.025 51.079 52.037 0.111 0.000 0.757 24 A CB 0.061 19.003 19.000 -0.097 0.000 0.991 24 A HN 0.167 nan 8.150 nan 0.000 0.503 25 P HA 0.245 nan 4.420 nan 0.000 0.273 25 P C -2.753 174.670 177.300 0.205 0.000 1.250 25 P CA -1.463 61.703 63.100 0.111 0.000 0.793 25 P CB -0.605 31.064 31.700 -0.052 0.000 1.011 26 P HA 0.109 nan 4.420 nan 0.000 0.271 26 P C 0.989 178.212 177.300 -0.129 0.000 1.216 26 P CA 0.996 64.230 63.100 0.224 0.000 0.771 26 P CB -0.104 31.840 31.700 0.406 0.000 0.864 27 G N 2.631 111.080 108.800 -0.585 0.000 2.184 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 27 G C 0.398 175.046 174.900 -0.421 0.000 0.975 27 G CA 0.044 44.389 45.100 -1.258 0.000 0.642 27 G HN 0.602 nan 8.290 nan 0.000 0.536 28 E N -0.957 119.158 120.200 -0.142 0.000 2.651 28 E HA 0.364 4.714 4.350 -0.000 0.000 0.208 28 E C 1.273 177.843 176.600 -0.050 0.000 0.997 28 E CA -0.699 55.655 56.400 -0.077 0.000 1.020 28 E CB 0.169 29.821 29.700 -0.080 0.000 1.052 28 E HN 0.398 nan 8.360 nan 0.000 0.465 29 F N 2.287 122.149 119.950 -0.147 0.000 2.095 29 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 29 F C 1.617 177.359 175.800 -0.097 0.000 1.104 29 F CA 1.750 59.606 58.000 -0.240 0.000 1.232 29 F CB 0.117 38.908 39.000 -0.349 0.000 0.987 29 F HN 0.025 nan 8.300 nan 0.000 0.475 30 N N 0.553 119.286 118.700 0.055 0.000 2.166 30 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 30 N C 1.637 177.137 175.510 -0.017 0.000 1.019 30 N CA 1.551 54.626 53.050 0.042 0.000 0.856 30 N CB -0.495 38.041 38.487 0.082 0.000 0.993 30 N HN 0.337 nan 8.380 nan 0.000 0.426 31 E N 0.189 120.356 120.200 -0.055 0.000 2.047 31 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 31 E C 2.071 178.599 176.600 -0.119 0.000 0.987 31 E CA 0.461 56.821 56.400 -0.066 0.000 0.799 31 E CB -0.396 29.266 29.700 -0.065 0.000 0.752 31 E HN 0.054 nan 8.360 nan 0.000 0.449 32 V N 0.624 120.428 119.914 -0.184 0.000 2.358 32 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 32 V C 1.972 177.922 176.094 -0.239 0.000 1.047 32 V CA 1.650 63.816 62.300 -0.224 0.000 1.035 32 V CB -0.497 31.174 31.823 -0.253 0.000 0.658 32 V HN 0.235 nan 8.190 nan 0.000 0.452 33 F N 1.846 121.498 119.950 -0.496 0.000 2.095 33 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 33 F C 2.342 178.031 175.800 -0.185 0.000 1.104 33 F CA 2.059 59.813 58.000 -0.410 0.000 1.232 33 F CB -0.415 38.269 39.000 -0.526 0.000 0.987 33 F HN 0.179 nan 8.300 nan 0.000 0.475 34 N N 0.701 119.306 118.700 -0.157 0.000 2.120 34 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 34 N C 1.480 176.859 175.510 -0.219 0.000 1.024 34 N CA 1.556 54.494 53.050 -0.187 0.000 0.852 34 N CB -0.647 37.823 38.487 -0.028 0.000 1.003 34 N HN 0.355 nan 8.380 nan 0.000 0.424 35 D N 0.627 120.921 120.400 -0.177 0.000 2.092 35 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 35 D C 2.122 178.324 176.300 -0.164 0.000 0.994 35 D CA 0.727 54.638 54.000 -0.149 0.000 0.828 35 D CB -0.475 40.239 40.800 -0.144 0.000 0.963 35 D HN -0.004 nan 8.370 nan 0.000 0.450 36 V N 0.962 120.756 119.914 -0.200 0.000 2.407 36 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 36 V C 2.560 178.516 176.094 -0.230 0.000 1.055 36 V CA 1.563 63.772 62.300 -0.153 0.000 1.049 36 V CB -0.452 31.293 31.823 -0.130 0.000 0.662 36 V HN 0.174 nan 8.190 nan 0.000 0.455 37 R N -0.113 120.138 120.500 -0.415 0.000 2.096 37 R HA -0.122 4.217 4.340 -0.000 0.000 0.235 37 R C 2.215 178.396 176.300 -0.199 0.000 1.127 37 R CA 1.571 57.438 56.100 -0.389 0.000 0.968 37 R CB -0.210 29.736 30.300 -0.589 0.000 0.861 37 R HN 0.464 nan 8.270 nan 0.000 0.440 38 L N 0.506 121.630 121.223 -0.165 0.000 2.156 38 L HA -0.119 4.221 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 0.729 55.511 54.840 -0.097 0.000 0.770 38 L CB -0.289 41.722 42.059 -0.080 0.000 0.914 38 L HN 0.229 nan 8.230 nan 0.000 0.439 39 L N -0.650 120.531 121.223 -0.071 0.000 2.056 39 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 39 L C 2.490 179.339 176.870 -0.035 0.000 1.078 39 L CA 0.831 55.648 54.840 -0.038 0.000 0.749 39 L CB -0.383 41.669 42.059 -0.012 0.000 0.901 39 L HN 0.212 nan 8.230 nan 0.000 0.433 40 L N 0.303 121.494 121.223 -0.052 0.000 2.109 40 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 40 L C 1.091 177.936 176.870 -0.041 0.000 1.086 40 L CA 1.075 55.886 54.840 -0.048 0.000 0.760 40 L CB -0.547 41.473 42.059 -0.064 0.000 0.910 40 L HN 0.432 nan 8.230 nan 0.000 0.437 41 N N 1.242 119.913 118.700 -0.048 0.000 2.714 41 N HA -0.279 4.461 4.740 -0.000 0.000 0.252 41 N C -0.700 174.795 175.510 -0.025 0.000 1.014 41 N CA 0.911 53.939 53.050 -0.036 0.000 0.735 41 N CB -1.563 36.908 38.487 -0.027 0.000 0.924 41 N HN 0.599 nan 8.380 nan 0.000 0.540 42 N N 0.244 118.929 118.700 -0.025 0.000 2.976 42 N HA 0.133 4.873 4.740 -0.000 0.000 0.220 42 N C -0.277 175.233 175.510 -0.001 0.000 1.428 42 N CA -0.381 52.662 53.050 -0.011 0.000 0.748 42 N CB 0.552 39.032 38.487 -0.012 0.000 1.484 42 N HN 0.007 nan 8.380 nan 0.000 0.578 43 D N 1.010 121.415 120.400 0.009 0.000 2.149 43 D HA -0.105 4.535 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 1.322 55.343 54.000 0.034 0.000 0.839 43 D CB 0.246 41.071 40.800 0.041 0.000 0.948 43 D HN 0.626 nan 8.370 nan 0.000 0.460 44 N N -0.100 118.620 118.700 0.033 0.000 2.084 44 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 44 N C 1.731 177.261 175.510 0.034 0.000 1.030 44 N CA 0.458 53.529 53.050 0.035 0.000 0.849 44 N CB -0.113 38.388 38.487 0.024 0.000 1.012 44 N HN 0.026 nan 8.380 nan 0.000 0.423 45 L N 0.964 122.199 121.223 0.020 0.000 2.012 45 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 45 L C 1.952 178.833 176.870 0.019 0.000 1.073 45 L CA 1.341 56.188 54.840 0.013 0.000 0.748 45 L CB -0.736 41.322 42.059 -0.002 0.000 0.891 45 L HN 0.193 nan 8.230 nan 0.000 0.431 46 L N -0.357 120.880 121.223 0.025 0.000 2.017 46 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 46 L C 2.751 179.673 176.870 0.085 0.000 1.073 46 L CA 2.017 56.881 54.840 0.039 0.000 0.745 46 L CB -0.714 41.376 42.059 0.051 0.000 0.894 46 L HN 0.329 nan 8.230 nan 0.000 0.432 47 R N -0.005 120.565 120.500 0.115 0.000 2.083 47 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 47 R C 2.337 178.698 176.300 0.102 0.000 1.137 47 R CA 1.955 58.142 56.100 0.146 0.000 0.951 47 R CB -0.589 29.783 30.300 0.121 0.000 0.851 47 R HN 0.619 nan 8.270 nan 0.000 0.434 48 E N -0.967 119.274 120.200 0.068 0.000 2.299 48 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 48 E C 1.162 177.793 176.600 0.052 0.000 0.998 48 E CA 1.362 57.794 56.400 0.055 0.000 0.851 48 E CB 0.089 29.812 29.700 0.039 0.000 0.795 48 E HN 0.466 nan 8.360 nan 0.000 0.492 49 G N -0.179 108.645 108.800 0.040 0.000 3.062 49 G HA2 0.354 4.314 3.960 -0.000 0.000 0.228 49 G HA3 0.354 4.314 3.960 -0.000 0.000 0.228 49 G C 0.951 175.882 174.900 0.053 0.000 1.094 49 G CA 0.381 45.509 45.100 0.046 0.000 0.782 49 G HN 0.304 nan 8.290 nan 0.000 0.541 50 A N -0.157 122.634 122.820 -0.049 0.000 2.635 50 A HA 0.739 5.059 4.320 -0.000 0.000 0.279 50 A C 1.895 179.163 177.584 -0.528 0.000 1.122 50 A CA 1.081 52.930 52.037 -0.312 0.000 0.965 50 A CB 0.043 18.885 19.000 -0.263 0.000 1.221 50 A HN 0.437 nan 8.150 nan 0.000 0.566 51 A N 0.935 123.643 122.820 -0.188 0.000 1.908 51 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 51 A C 2.003 179.472 177.584 -0.191 0.000 1.181 51 A CA 1.844 53.834 52.037 -0.079 0.000 0.627 51 A CB -1.053 18.006 19.000 0.098 0.000 0.818 51 A HN 0.867 nan 8.150 nan 0.000 0.445 52 H N -1.083 117.910 119.070 -0.129 0.000 2.456 52 H HA 0.071 4.627 4.556 -0.000 0.000 0.296 52 H C 2.005 177.234 175.328 -0.165 0.000 1.079 52 H CA 1.373 57.354 56.048 -0.111 0.000 1.322 52 H CB -0.783 28.928 29.762 -0.085 0.000 1.388 52 H HN 0.408 nan 8.280 nan 0.000 0.538 53 A N 1.163 123.416 122.820 -0.945 0.000 1.972 53 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 53 A C 1.966 179.396 177.584 -0.256 0.000 1.169 53 A CA 1.212 52.864 52.037 -0.641 0.000 0.635 53 A CB -0.910 17.653 19.000 -0.728 0.000 0.810 53 A HN 0.297 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 0.052 4.579 4.527 -0.000 0.000 0.295 54 F C 2.790 178.513 175.800 -0.129 0.000 1.100 54 F CA 0.550 58.536 58.000 -0.024 0.000 1.260 54 F CB -1.118 37.862 39.000 -0.033 0.000 1.009 54 F HN 0.225 nan 8.300 nan 0.000 0.476 55 A N -0.199 122.485 122.820 -0.226 0.000 1.877 55 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 55 A C 2.244 179.789 177.584 -0.066 0.000 1.186 55 A CA 1.845 53.526 52.037 -0.594 0.000 0.620 55 A CB -1.111 17.535 19.000 -0.591 0.000 0.822 55 A HN 0.463 nan 8.150 nan 0.000 0.443 56 Q N -1.843 117.960 119.800 0.005 0.000 2.077 56 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 56 Q C 1.975 178.040 176.000 0.108 0.000 0.989 56 Q CA 2.322 58.167 55.803 0.070 0.000 0.853 56 Q CB -0.368 28.426 28.738 0.094 0.000 0.907 56 Q HN 0.779 nan 8.270 nan 0.000 0.418 57 Y N 1.288 121.610 120.300 0.037 0.000 2.114 57 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 57 Y C 1.949 177.884 175.900 0.058 0.000 1.143 57 Y CA 2.103 60.247 58.100 0.073 0.000 1.135 57 Y CB -0.311 38.239 38.460 0.149 0.000 0.980 57 Y HN 0.244 nan 8.280 nan 0.000 0.499 58 N N 0.139 118.934 118.700 0.159 0.000 2.069 58 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 58 N C 1.864 177.382 175.510 0.013 0.000 1.031 58 N CA 2.173 55.280 53.050 0.095 0.000 0.852 58 N CB -0.494 38.176 38.487 0.304 0.000 1.018 58 N HN 0.484 nan 8.380 nan 0.000 0.423 59 M N 0.203 119.839 119.600 0.059 0.000 2.254 59 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 59 M C 1.521 177.900 176.300 0.130 0.000 1.066 59 M CA 0.984 56.342 55.300 0.097 0.000 1.123 59 M CB -0.141 32.534 32.600 0.124 0.000 1.388 59 M HN 0.025 nan 8.290 nan 0.000 0.425 60 D N 0.129 120.524 120.400 -0.009 0.000 2.178 60 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 60 D C 1.679 177.825 176.300 -0.256 0.000 0.974 60 D CA 1.054 54.987 54.000 -0.112 0.000 0.841 60 D CB 0.224 40.952 40.800 -0.120 0.000 0.953 60 D HN 0.330 nan 8.370 nan 0.000 0.478 61 Q N -0.402 119.250 119.800 -0.246 0.000 2.319 61 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 61 Q C 0.292 176.301 176.000 0.015 0.000 0.896 61 Q CA -0.269 55.385 55.803 -0.248 0.000 0.942 61 Q CB 0.229 28.726 28.738 -0.403 0.000 1.083 61 Q HN 0.447 nan 8.270 nan 0.000 0.510 62 F N 1.405 121.326 119.950 -0.048 0.000 2.943 62 F HA -0.237 4.290 4.527 -0.000 0.000 0.258 62 F C -0.098 175.704 175.800 0.003 0.000 0.995 62 F CA -0.085 57.919 58.000 0.007 0.000 0.896 62 F CB -1.835 37.213 39.000 0.079 0.000 0.821 62 F HN -0.107 nan 8.300 nan 0.000 0.828 63 T N 2.961 117.583 114.554 0.114 0.000 2.792 63 T HA 0.077 4.427 4.350 -0.000 0.000 0.286 63 T C -1.702 172.989 174.700 -0.014 0.000 0.970 63 T CA -0.507 61.626 62.100 0.055 0.000 1.187 63 T CB 0.613 69.495 68.868 0.023 0.000 0.915 63 T HN 0.117 nan 8.240 nan 0.000 0.529 64 P HA 0.406 nan 4.420 nan 0.000 0.284 64 P C -0.775 176.415 177.300 -0.183 0.000 1.253 64 P CA -0.452 62.556 63.100 -0.153 0.000 0.800 64 P CB 1.280 32.827 31.700 -0.254 0.000 0.961 65 V N 2.951 122.711 119.914 -0.255 0.000 2.789 65 V HA 0.472 4.592 4.120 -0.000 0.000 0.311 65 V C -0.550 175.387 176.094 -0.260 0.000 1.073 65 V CA -1.054 61.139 62.300 -0.178 0.000 0.921 65 V CB 2.321 34.098 31.823 -0.077 0.000 1.009 65 V HN 0.428 nan 8.190 nan 0.000 0.426 66 K N 5.970 126.266 120.400 -0.174 0.000 2.227 66 K HA 0.572 4.892 4.320 -0.000 0.000 0.280 66 K C -0.956 175.553 176.600 -0.151 0.000 1.041 66 K CA -0.114 56.078 56.287 -0.158 0.000 0.905 66 K CB 0.810 33.262 32.500 -0.081 0.000 1.068 66 K HN 0.633 nan 8.250 nan 0.000 0.470 67 I N 3.691 124.162 120.570 -0.165 0.000 2.377 67 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 67 I C 0.256 176.402 176.117 0.048 0.000 0.987 67 I CA -0.996 60.233 61.300 -0.119 0.000 1.185 67 I CB 1.647 39.487 38.000 -0.266 0.000 1.341 67 I HN 0.717 nan 8.210 nan 0.000 0.455 68 E N 5.131 125.364 120.200 0.055 0.000 2.417 68 E HA 0.188 4.538 4.350 -0.000 0.000 0.261 68 E C 1.020 177.667 176.600 0.079 0.000 1.000 68 E CA 0.892 57.325 56.400 0.055 0.000 0.919 68 E CB 0.366 30.087 29.700 0.035 0.000 0.955 68 E HN 0.895 nan 8.360 nan 0.000 0.455 69 G N 3.535 112.324 108.800 -0.017 0.000 2.194 69 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 69 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 69 G C -0.664 173.985 174.900 -0.419 0.000 0.987 69 G CA 0.219 45.195 45.100 -0.208 0.000 0.635 69 G HN 0.515 nan 8.290 nan 0.000 0.520 70 Y N 1.495 121.772 120.300 -0.039 0.000 2.338 70 Y HA 0.579 5.129 4.550 -0.000 0.000 0.333 70 Y C 0.036 175.914 175.900 -0.037 0.000 0.968 70 Y CA -1.317 56.760 58.100 -0.038 0.000 1.123 70 Y CB 1.406 39.832 38.460 -0.056 0.000 1.165 70 Y HN -0.011 nan 8.280 nan 0.000 0.452 71 D N 2.408 122.866 120.400 0.097 0.000 2.360 71 D HA 0.108 4.748 4.640 -0.000 0.000 0.242 71 D C -0.101 176.251 176.300 0.087 0.000 1.184 71 D CA 0.675 54.718 54.000 0.071 0.000 0.930 71 D CB 0.371 41.200 40.800 0.048 0.000 1.161 71 D HN 0.519 nan 8.370 nan 0.000 0.447 72 D N -0.354 120.106 120.400 0.100 0.000 11.016 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.364 72 D C -0.560 175.765 176.300 0.042 0.000 3.104 72 D CA 0.744 54.834 54.000 0.150 0.000 2.596 72 D CB 0.270 41.159 40.800 0.148 0.000 1.138 72 D HN 0.381 nan 8.370 nan 0.000 0.943 73 Q N -1.108 118.666 119.800 -0.043 0.000 2.385 73 Q HA 0.785 5.125 4.340 -0.000 0.000 0.262 73 Q C -0.553 175.306 176.000 -0.236 0.000 1.050 73 Q CA -0.974 54.642 55.803 -0.311 0.000 0.903 73 Q CB 2.294 30.565 28.738 -0.779 0.000 1.325 73 Q HN 0.325 nan 8.270 nan 0.000 0.485 74 V N 0.812 120.556 119.914 -0.283 0.000 2.876 74 V HA 0.492 4.612 4.120 -0.000 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 1.764 33.501 31.823 -0.144 0.000 1.017 74 V HN 0.559 nan 8.190 nan 0.000 0.428 75 L N 5.604 126.780 121.223 -0.078 0.000 2.312 75 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 75 L C -0.511 176.304 176.870 -0.091 0.000 1.070 75 L CA -0.640 54.156 54.840 -0.073 0.000 0.805 75 L CB 1.414 43.431 42.059 -0.071 0.000 1.174 75 L HN 0.487 nan 8.230 nan 0.000 0.434 76 I N 3.044 123.478 120.570 -0.227 0.000 2.363 76 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 76 I C 0.670 176.683 176.117 -0.174 0.000 1.075 76 I CA 0.576 61.603 61.300 -0.454 0.000 1.333 76 I CB 0.737 38.214 38.000 -0.870 0.000 1.415 76 I HN 0.678 nan 8.210 nan 0.000 0.502 77 T N 1.235 115.766 114.554 -0.038 0.000 2.841 77 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 77 T C 0.817 175.547 174.700 0.050 0.000 1.166 77 T CA -0.593 61.521 62.100 0.022 0.000 1.007 77 T CB 1.212 70.022 68.868 -0.096 0.000 1.253 77 T HN 0.606 nan 8.240 nan 0.000 0.511 78 E N 0.033 120.152 120.200 -0.136 0.000 2.204 78 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 78 E C 1.258 177.660 176.600 -0.331 0.000 0.990 78 E CA 1.269 57.541 56.400 -0.213 0.000 0.821 78 E CB -0.511 28.991 29.700 -0.329 0.000 0.750 78 E HN 0.709 nan 8.360 nan 0.000 0.477 79 H N 0.169 119.058 119.070 -0.300 0.000 2.524 79 H HA 0.088 4.644 4.556 -0.000 0.000 0.282 79 H C 1.897 176.856 175.328 -0.615 0.000 1.016 79 H CA 1.216 56.890 56.048 -0.623 0.000 1.270 79 H CB 0.262 29.314 29.762 -1.183 0.000 1.394 79 H HN 0.434 nan 8.280 nan 0.000 0.568 80 G N 0.044 108.741 108.800 -0.172 0.000 3.159 80 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.232 80 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.232 80 G C 0.133 175.049 174.900 0.027 0.000 1.116 80 G CA -0.220 44.986 45.100 0.176 0.000 0.767 80 G HN 0.117 nan 8.290 nan 0.000 0.547 81 D N 1.075 121.375 120.400 -0.166 0.000 2.363 81 D HA 0.094 4.734 4.640 -0.000 0.000 0.263 81 D C 1.171 177.189 176.300 -0.469 0.000 1.258 81 D CA -0.065 53.526 54.000 -0.681 0.000 0.907 81 D CB 0.686 41.264 40.800 -0.370 0.000 1.107 81 D HN 0.076 nan 8.370 nan 0.000 0.495 82 L N 3.202 124.093 121.223 -0.553 0.000 2.628 82 L HA 0.261 4.600 4.340 -0.000 0.000 0.229 82 L C 1.408 178.125 176.870 -0.254 0.000 1.137 82 L CA 0.078 54.737 54.840 -0.302 0.000 0.909 82 L CB -0.521 41.397 42.059 -0.236 0.000 1.137 82 L HN 0.646 nan 8.230 nan 0.000 0.470 83 G N 0.769 109.382 108.800 -0.312 0.000 2.888 83 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.441 83 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.441 83 G C 0.345 175.158 174.900 -0.145 0.000 1.461 83 G CA 0.026 45.013 45.100 -0.189 0.000 0.897 83 G HN 0.502 nan 8.290 nan 0.000 0.547 84 N N -1.236 117.421 118.700 -0.072 0.000 2.713 84 N HA 0.053 4.793 4.740 -0.000 0.000 0.251 84 N C 1.843 177.343 175.510 -0.017 0.000 1.117 84 N CA 3.144 56.173 53.050 -0.035 0.000 0.770 84 N CB -1.054 37.410 38.487 -0.039 0.000 1.137 84 N HN 2.740 nan 8.380 nan 0.000 0.566 85 G N -1.544 107.250 108.800 -0.010 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 0.040 174.967 174.900 0.045 0.000 0.981 85 G CA 0.562 45.711 45.100 0.081 0.000 0.665 85 G HN 0.629 nan 8.290 nan 0.000 0.528 86 R N -1.102 119.322 120.500 -0.127 0.000 2.664 86 R HA 0.761 5.101 4.340 -0.000 0.000 0.286 86 R C -0.790 175.231 176.300 -0.465 0.000 0.967 86 R CA -0.609 55.377 56.100 -0.189 0.000 0.933 86 R CB 1.080 31.292 30.300 -0.147 0.000 1.146 86 R HN 0.086 nan 8.270 nan 0.000 0.468 87 F N 1.063 120.635 119.950 -0.630 0.000 2.593 87 F HA 0.390 4.917 4.527 -0.000 0.000 0.320 87 F C -0.171 175.272 175.800 -0.596 0.000 1.060 87 F CA -1.037 56.579 58.000 -0.640 0.000 0.940 87 F CB 1.581 40.126 39.000 -0.759 0.000 1.268 87 F HN 0.078 nan 8.300 nan 0.000 0.475 88 L N 2.589 123.807 121.223 -0.009 0.000 2.289 88 L HA 0.368 4.708 4.340 -0.000 0.000 0.285 88 L C -1.054 175.977 176.870 0.269 0.000 1.049 88 L CA -0.196 54.712 54.840 0.114 0.000 0.804 88 L CB 1.150 43.294 42.059 0.142 0.000 1.195 88 L HN 0.604 nan 8.230 nan 0.000 0.428 89 D N 7.379 127.935 120.400 0.259 0.000 2.473 89 D HA 0.310 4.950 4.640 -0.000 0.000 0.226 89 D C -1.774 174.548 176.300 0.038 0.000 1.089 89 D CA -2.094 51.998 54.000 0.154 0.000 0.883 89 D CB 1.600 42.448 40.800 0.081 0.000 1.029 89 D HN 0.333 nan 8.370 nan 0.000 0.517 90 P HA -0.089 nan 4.420 nan 0.000 0.223 90 P C 1.332 178.615 177.300 -0.028 0.000 1.151 90 P CA 0.442 63.530 63.100 -0.019 0.000 0.787 90 P CB 0.584 32.233 31.700 -0.086 0.000 0.788 91 R N 0.237 120.707 120.500 -0.050 0.000 2.062 91 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 91 R C 1.584 177.882 176.300 -0.003 0.000 1.125 91 R CA 1.079 57.163 56.100 -0.027 0.000 0.966 91 R CB -0.302 29.980 30.300 -0.031 0.000 0.861 91 R HN 0.010 nan 8.270 nan 0.000 0.433 92 N N 0.909 119.592 118.700 -0.028 0.000 2.336 92 N HA 0.001 4.741 4.740 -0.000 0.000 0.189 92 N C -0.502 175.003 175.510 -0.008 0.000 1.113 92 N CA 0.314 53.353 53.050 -0.017 0.000 0.858 92 N CB 0.507 38.892 38.487 -0.170 0.000 0.970 92 N HN 0.100 nan 8.380 nan 0.000 0.471 93 K N 0.061 120.461 120.400 -0.000 0.000 3.244 93 K HA -0.173 4.147 4.320 -0.000 0.000 0.270 93 K C -1.119 175.494 176.600 0.021 0.000 1.016 93 K CA 0.357 56.658 56.287 0.024 0.000 0.754 93 K CB -1.199 31.326 32.500 0.041 0.000 1.326 93 K HN 0.166 nan 8.250 nan 0.000 0.465 94 I N -0.492 120.081 120.570 0.006 0.000 2.994 94 I HA 0.351 4.521 4.170 -0.000 0.000 0.306 94 I C -0.299 175.872 176.117 0.090 0.000 1.195 94 I CA -0.303 61.005 61.300 0.013 0.000 1.001 94 I CB 2.193 40.112 38.000 -0.135 0.000 1.244 94 I HN 0.208 nan 8.210 nan 0.000 0.437 95 S N 3.845 119.606 115.700 0.102 0.000 2.621 95 S HA 0.920 5.390 4.470 -0.000 0.000 0.302 95 S C -0.862 173.864 174.600 0.209 0.000 1.093 95 S CA -0.471 57.785 58.200 0.094 0.000 1.017 95 S CB 1.671 64.873 63.200 0.004 0.000 1.077 95 S HN 0.494 nan 8.310 nan 0.000 0.517 96 F N -1.397 118.584 119.950 0.053 0.000 2.631 96 F HA 0.706 5.233 4.527 -0.000 0.000 0.308 96 F C -0.707 175.169 175.800 0.128 0.000 1.097 96 F CA -1.288 56.754 58.000 0.069 0.000 0.952 96 F CB 1.124 40.151 39.000 0.045 0.000 1.307 96 F HN 0.471 nan 8.300 nan 0.000 0.450 97 K N 2.056 122.599 120.400 0.238 0.000 2.249 97 K HA 0.394 4.714 4.320 -0.000 0.000 0.280 97 K C -1.917 174.878 176.600 0.324 0.000 1.033 97 K CA -0.318 56.073 56.287 0.174 0.000 0.946 97 K CB 1.047 33.618 32.500 0.118 0.000 1.005 97 K HN 0.792 nan 8.250 nan 0.000 0.469 98 F N 2.965 122.956 119.950 0.068 0.000 2.536 98 F HA 0.180 4.707 4.527 -0.000 0.000 0.322 98 F C -0.483 175.235 175.800 -0.136 0.000 1.144 98 F CA -1.037 56.966 58.000 0.006 0.000 0.924 98 F CB 1.355 40.315 39.000 -0.067 0.000 1.181 98 F HN 0.405 nan 8.300 nan 0.000 0.438 99 D N 4.444 124.355 120.400 -0.815 0.000 2.347 99 D HA 0.149 4.789 4.640 -0.000 0.000 0.235 99 D C 0.745 176.387 176.300 -1.096 0.000 1.149 99 D CA 0.187 53.776 54.000 -0.685 0.000 0.850 99 D CB 0.671 41.226 40.800 -0.409 0.000 1.061 99 D HN 0.708 nan 8.370 nan 0.000 0.487 100 H N 2.350 121.097 119.070 -0.537 0.000 2.457 100 H HA -0.053 4.503 4.556 -0.000 0.000 0.294 100 H C 1.439 176.525 175.328 -0.403 0.000 1.064 100 H CA 0.701 56.555 56.048 -0.323 0.000 1.330 100 H CB 0.470 30.272 29.762 0.067 0.000 1.395 100 H HN 0.302 nan 8.280 nan 0.000 0.541 101 L N 0.028 121.026 121.223 -0.375 0.000 2.049 101 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 101 L C 2.202 178.862 176.870 -0.350 0.000 1.074 101 L CA 1.583 56.130 54.840 -0.489 0.000 0.749 101 L CB -0.548 41.170 42.059 -0.569 0.000 0.907 101 L HN 0.114 nan 8.230 nan 0.000 0.439 102 R N -0.164 120.142 120.500 -0.324 0.000 2.299 102 R HA -0.064 4.276 4.340 -0.000 0.000 0.197 102 R C -0.034 176.125 176.300 -0.235 0.000 0.971 102 R CA 0.005 55.962 56.100 -0.237 0.000 1.030 102 R CB 0.151 30.330 30.300 -0.203 0.000 0.932 102 R HN 0.040 nan 8.270 nan 0.000 0.477 103 K N 1.402 121.583 120.400 -0.365 0.000 3.278 103 K HA -0.195 4.125 4.320 -0.000 0.000 0.270 103 K C -1.327 175.180 176.600 -0.154 0.000 0.955 103 K CA 0.926 57.051 56.287 -0.271 0.000 0.723 103 K CB -1.034 31.469 32.500 0.005 0.000 1.382 103 K HN 0.381 nan 8.250 nan 0.000 0.461 104 E N -0.531 119.466 120.200 -0.339 0.000 2.272 104 E HA 0.621 4.970 4.350 -0.000 0.000 0.269 104 E C -0.724 175.870 176.600 -0.009 0.000 0.877 104 E CA -0.698 55.641 56.400 -0.103 0.000 0.755 104 E CB 1.762 31.401 29.700 -0.102 0.000 1.192 104 E HN 0.316 nan 8.360 nan 0.000 0.422 105 A N 1.949 124.857 122.820 0.147 0.000 2.302 105 A HA 0.731 5.051 4.320 -0.000 0.000 0.285 105 A C -0.295 177.371 177.584 0.137 0.000 1.105 105 A CA -0.230 51.958 52.037 0.251 0.000 0.816 105 A CB 0.823 19.854 19.000 0.051 0.000 1.067 105 A HN 0.572 nan 8.150 nan 0.000 0.489 106 S N 0.011 115.829 115.700 0.197 0.000 2.588 106 S HA 0.517 4.987 4.470 -0.000 0.000 0.269 106 S C -0.756 173.941 174.600 0.161 0.000 1.157 106 S CA 0.148 58.425 58.200 0.127 0.000 0.824 106 S CB 1.345 64.589 63.200 0.074 0.000 1.126 106 S HN 1.613 nan 8.310 nan 0.000 0.464 107 D N 0.315 120.787 120.400 0.120 0.000 2.718 107 D HA -0.070 4.570 4.640 -0.000 0.000 0.242 107 D C -2.649 173.739 176.300 0.148 0.000 1.123 107 D CA 0.301 54.370 54.000 0.115 0.000 0.690 107 D CB -0.999 39.857 40.800 0.094 0.000 1.059 107 D HN 0.467 nan 8.370 nan 0.000 0.429 108 P HA 0.176 nan 4.420 nan 0.000 0.268 108 P C -0.573 176.811 177.300 0.141 0.000 1.204 108 P CA 0.445 63.644 63.100 0.166 0.000 0.768 108 P CB 0.637 32.454 31.700 0.196 0.000 0.842 109 Q N 3.583 123.454 119.800 0.119 0.000 2.331 109 Q HA 0.372 4.712 4.340 -0.000 0.000 0.272 109 Q C -2.588 173.461 176.000 0.082 0.000 1.062 109 Q CA -2.408 53.452 55.803 0.095 0.000 0.806 109 Q CB 1.950 30.732 28.738 0.073 0.000 1.312 109 Q HN 0.263 nan 8.270 nan 0.000 0.431 110 P HA -0.114 nan 4.420 nan 0.000 0.261 110 P C -0.887 176.445 177.300 0.053 0.000 1.173 110 P CA 0.613 63.755 63.100 0.071 0.000 0.760 110 P CB 0.540 32.281 31.700 0.068 0.000 0.783 111 E N 2.102 122.330 120.200 0.047 0.000 2.234 111 E HA 0.115 4.465 4.350 -0.000 0.000 0.266 111 E C -0.794 175.829 176.600 0.037 0.000 0.877 111 E CA -0.624 55.798 56.400 0.038 0.000 0.758 111 E CB 1.604 31.326 29.700 0.037 0.000 1.170 111 E HN 0.385 nan 8.360 nan 0.000 0.415 112 D N 2.267 122.686 120.400 0.032 0.000 2.363 112 D HA 0.012 4.652 4.640 -0.000 0.000 0.263 112 D C 0.186 176.506 176.300 0.034 0.000 1.258 112 D CA 0.620 54.639 54.000 0.031 0.000 0.907 112 D CB 0.789 41.604 40.800 0.026 0.000 1.107 112 D HN 0.248 nan 8.370 nan 0.000 0.495 113 T N 2.987 117.564 114.554 0.038 0.000 3.054 113 T HA -0.008 4.342 4.350 -0.000 0.000 0.255 113 T C 0.264 174.991 174.700 0.045 0.000 1.035 113 T CA -0.315 61.812 62.100 0.045 0.000 0.941 113 T CB 0.354 69.251 68.868 0.048 0.000 1.026 113 T HN 0.327 nan 8.240 nan 0.000 0.533 114 E N 2.207 122.430 120.200 0.039 0.000 2.565 114 E HA 0.203 4.553 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 0.543 56.966 56.400 0.039 0.000 0.964 114 E CB 0.624 30.343 29.700 0.032 0.000 0.955 114 E HN 0.285 nan 8.360 nan 0.000 0.459 115 S N -0.231 115.496 115.700 0.043 0.000 2.633 115 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 115 S C -0.347 174.281 174.600 0.046 0.000 1.112 115 S CA -0.001 58.225 58.200 0.043 0.000 0.828 115 S CB 0.575 63.806 63.200 0.052 0.000 1.086 115 S HN 0.387 nan 8.310 nan 0.000 0.461 116 A N 1.430 124.271 122.820 0.035 0.000 2.238 116 A HA 0.277 4.597 4.320 -0.000 0.000 0.208 116 A C 1.290 178.898 177.584 0.040 0.000 1.177 116 A CA 0.530 52.587 52.037 0.033 0.000 0.804 116 A CB -0.345 18.660 19.000 0.007 0.000 0.823 116 A HN 0.607 nan 8.150 nan 0.000 0.482 117 L N -1.168 120.086 121.223 0.053 0.000 2.513 117 L HA 0.143 4.483 4.340 -0.000 0.000 0.222 117 L C 2.015 178.982 176.870 0.161 0.000 1.096 117 L CA 0.897 55.785 54.840 0.080 0.000 0.857 117 L CB -0.559 41.540 42.059 0.067 0.000 1.026 117 L HN 0.198 nan 8.230 nan 0.000 0.469 118 K N 0.339 120.813 120.400 0.122 0.000 2.066 118 K HA -0.269 4.051 4.320 -0.000 0.000 0.221 118 K C 1.833 178.508 176.600 0.125 0.000 1.056 118 K CA 1.989 58.340 56.287 0.108 0.000 0.950 118 K CB -0.141 32.406 32.500 0.079 0.000 0.726 118 K HN 0.481 nan 8.250 nan 0.000 0.456 119 Q N -1.888 118.006 119.800 0.156 0.000 2.172 119 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 119 Q C 2.149 178.186 176.000 0.062 0.000 0.964 119 Q CA 1.290 57.151 55.803 0.097 0.000 0.855 119 Q CB -0.135 28.653 28.738 0.083 0.000 0.918 119 Q HN 0.392 nan 8.270 nan 0.000 0.444 120 W N 0.963 122.250 121.300 -0.022 0.000 2.407 120 W HA -0.031 4.629 4.660 -0.000 0.000 0.305 120 W C 2.379 178.883 176.519 -0.024 0.000 1.196 120 W CA 0.525 57.847 57.345 -0.039 0.000 1.311 120 W CB -0.345 29.101 29.460 -0.023 0.000 1.135 120 W HN 0.058 nan 8.180 nan 0.000 0.514 121 R N 0.646 121.287 120.500 0.234 0.000 2.103 121 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 121 R C 1.454 177.792 176.300 0.062 0.000 1.142 121 R CA 2.260 58.443 56.100 0.139 0.000 0.960 121 R CB -0.665 29.705 30.300 0.116 0.000 0.858 121 R HN 0.118 nan 8.270 nan 0.000 0.439 122 D N -0.226 120.197 120.400 0.038 0.000 2.117 122 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 122 D C 1.711 177.985 176.300 -0.044 0.000 0.982 122 D CA 1.437 55.435 54.000 -0.003 0.000 0.828 122 D CB -0.244 40.553 40.800 -0.004 0.000 0.967 122 D HN 0.342 nan 8.370 nan 0.000 0.464 123 A N 0.245 123.007 122.820 -0.096 0.000 1.898 123 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 123 A C 2.512 180.014 177.584 -0.137 0.000 1.181 123 A CA 1.185 53.123 52.037 -0.165 0.000 0.620 123 A CB -0.900 17.909 19.000 -0.318 0.000 0.819 123 A HN 0.337 nan 8.150 nan 0.000 0.442 124 C N -0.791 118.451 119.300 -0.097 0.000 2.446 124 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 124 C C 2.481 177.464 174.990 -0.012 0.000 1.275 124 C CA 1.256 60.243 59.018 -0.052 0.000 1.727 124 C CB -1.112 26.655 27.740 0.045 0.000 2.010 124 C HN 0.750 nan 8.230 nan 0.000 0.486 125 D N 1.201 121.601 120.400 0.000 0.000 2.117 125 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 125 D C 2.302 178.606 176.300 0.007 0.000 0.987 125 D CA 2.042 56.047 54.000 0.008 0.000 0.829 125 D CB -0.081 40.717 40.800 -0.003 0.000 0.961 125 D HN 0.555 nan 8.370 nan 0.000 0.460 126 S N -0.218 115.475 115.700 -0.012 0.000 2.383 126 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 126 S C 2.236 176.836 174.600 -0.000 0.000 1.026 126 S CA 1.167 59.362 58.200 -0.008 0.000 0.981 126 S CB -0.567 62.618 63.200 -0.026 0.000 0.818 126 S HN 0.293 nan 8.310 nan 0.000 0.472 127 A N 1.735 124.544 122.820 -0.020 0.000 1.898 127 A HA 0.124 4.443 4.320 -0.000 0.000 0.216 127 A C 2.240 179.853 177.584 0.047 0.000 1.181 127 A CA 1.505 53.536 52.037 -0.009 0.000 0.620 127 A CB -0.894 18.068 19.000 -0.063 0.000 0.819 127 A HN 0.509 nan 8.150 nan 0.000 0.442 128 L N -0.217 121.035 121.223 0.049 0.000 2.093 128 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 128 L C 2.436 179.405 176.870 0.166 0.000 1.085 128 L CA 2.082 56.991 54.840 0.116 0.000 0.755 128 L CB -0.589 41.526 42.059 0.094 0.000 0.904 128 L HN 0.453 nan 8.230 nan 0.000 0.435 129 R N -0.658 119.902 120.500 0.100 0.000 2.091 129 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 129 R C 2.098 178.450 176.300 0.085 0.000 1.136 129 R CA 1.486 57.636 56.100 0.084 0.000 0.959 129 R CB -0.326 30.006 30.300 0.053 0.000 0.856 129 R HN 0.497 nan 8.270 nan 0.000 0.437 130 A N -0.056 122.816 122.820 0.087 0.000 1.898 130 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 130 A C 1.982 179.648 177.584 0.137 0.000 1.181 130 A CA 1.229 53.315 52.037 0.081 0.000 0.620 130 A CB -0.831 18.207 19.000 0.063 0.000 0.819 130 A HN 0.621 nan 8.150 nan 0.000 0.442 131 Y N 0.696 121.040 120.300 0.072 0.000 2.165 131 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 131 Y C 2.175 178.208 175.900 0.221 0.000 1.155 131 Y CA 2.034 60.208 58.100 0.124 0.000 1.164 131 Y CB -0.306 38.150 38.460 -0.006 0.000 0.978 131 Y HN 0.060 nan 8.280 nan 0.000 0.513 132 V N 0.785 120.759 119.914 0.101 0.000 2.453 132 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 132 V C 2.357 178.467 176.094 0.026 0.000 1.048 132 V CA 1.882 64.224 62.300 0.070 0.000 1.049 132 V CB -0.524 31.350 31.823 0.084 0.000 0.672 132 V HN 0.263 nan 8.190 nan 0.000 0.457 133 K N 0.129 120.528 120.400 -0.003 0.000 2.147 133 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 133 K C 1.764 178.318 176.600 -0.077 0.000 1.049 133 K CA 1.434 57.694 56.287 -0.045 0.000 0.936 133 K CB -0.458 32.022 32.500 -0.034 0.000 0.722 133 K HN 0.467 nan 8.250 nan 0.000 0.446 134 D N -0.541 119.810 120.400 -0.081 0.000 2.183 134 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 134 D C 1.628 177.706 176.300 -0.370 0.000 0.962 134 D CA 1.057 54.941 54.000 -0.194 0.000 0.849 134 D CB -0.053 40.638 40.800 -0.182 0.000 0.978 134 D HN 0.337 nan 8.370 nan 0.000 0.488 135 H N -2.021 116.798 119.070 -0.418 0.000 2.595 135 H HA 0.200 4.756 4.556 -0.000 0.000 0.265 135 H C -0.369 174.486 175.328 -0.788 0.000 0.953 135 H CA 0.273 55.938 56.048 -0.638 0.000 1.197 135 H CB 0.315 29.477 29.762 -1.001 0.000 1.438 135 H HN 0.067 nan 8.280 nan 0.000 0.531 136 Y N -0.736 119.426 120.300 -0.230 0.000 2.425 136 Y HA 0.273 4.823 4.550 -0.000 0.000 0.344 136 Y C -1.659 174.120 175.900 -0.201 0.000 0.969 136 Y CA -2.735 55.234 58.100 -0.218 0.000 1.052 136 Y CB 1.753 40.083 38.460 -0.217 0.000 1.215 136 Y HN -0.090 nan 8.280 nan 0.000 0.451 137 P HA -0.047 nan 4.420 nan 0.000 0.216 137 P C -0.369 176.856 177.300 -0.125 0.000 1.153 137 P CA 1.483 64.534 63.100 -0.082 0.000 0.844 137 P CB 0.346 32.009 31.700 -0.062 0.000 0.787 138 N N -1.205 117.407 118.700 -0.147 0.000 2.497 138 N HA 0.271 5.011 4.740 -0.000 0.000 0.284 138 N C 0.208 175.435 175.510 -0.471 0.000 1.459 138 N CA -0.270 52.596 53.050 -0.306 0.000 0.899 138 N CB 0.705 39.022 38.487 -0.283 0.000 1.316 138 N HN -0.006 nan 8.380 nan 0.000 0.500 139 G N 0.081 108.646 108.800 -0.391 0.000 2.503 139 G HA2 0.505 4.465 3.960 -0.000 0.000 0.257 139 G HA3 0.505 4.465 3.960 -0.000 0.000 0.257 139 G C -0.830 173.672 174.900 -0.664 0.000 1.214 139 G CA 0.110 44.975 45.100 -0.392 0.000 0.839 139 G HN 0.107 nan 8.290 nan 0.000 0.559 140 F N -0.433 119.495 119.950 -0.036 0.000 2.601 140 F HA 0.545 5.072 4.527 -0.000 0.000 0.309 140 F C 0.419 176.225 175.800 0.009 0.000 1.089 140 F CA -0.954 57.044 58.000 -0.004 0.000 0.940 140 F CB 2.054 41.062 39.000 0.013 0.000 1.273 140 F HN 0.764 nan 8.300 nan 0.000 0.450 141 C N -0.432 118.990 119.300 0.202 0.000 2.898 141 C HA 0.972 5.432 4.460 -0.000 0.000 0.304 141 C C -0.875 174.144 174.990 0.047 0.000 1.237 141 C CA -0.585 58.506 59.018 0.123 0.000 1.529 141 C CB 1.411 29.224 27.740 0.121 0.000 2.021 141 C HN 0.869 nan 8.230 nan 0.000 0.474 142 T N 2.022 116.560 114.554 -0.026 0.000 2.928 142 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 142 T C -0.844 173.698 174.700 -0.264 0.000 1.000 142 T CA -0.322 61.663 62.100 -0.191 0.000 0.989 142 T CB 1.581 70.287 68.868 -0.269 0.000 1.005 142 T HN 0.796 nan 8.240 nan 0.000 0.442 143 V N 4.059 123.795 119.914 -0.297 0.000 2.448 143 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 143 V C -1.205 174.724 176.094 -0.274 0.000 1.025 143 V CA -0.915 61.285 62.300 -0.167 0.000 0.859 143 V CB 0.940 32.758 31.823 -0.008 0.000 0.988 143 V HN 0.817 nan 8.190 nan 0.000 0.431 144 Y N 1.694 122.019 120.300 0.042 0.000 2.446 144 Y HA 0.761 5.311 4.550 -0.000 0.000 0.338 144 Y C 0.760 176.693 175.900 0.055 0.000 1.055 144 Y CA -0.724 57.399 58.100 0.039 0.000 1.101 144 Y CB 2.207 40.673 38.460 0.010 0.000 1.221 144 Y HN 0.690 nan 8.280 nan 0.000 0.460 145 G N 2.904 111.830 108.800 0.211 0.000 2.675 145 G HA2 0.616 4.576 3.960 -0.000 0.000 0.297 145 G HA3 0.616 4.576 3.960 -0.000 0.000 0.297 145 G C -1.438 173.537 174.900 0.125 0.000 1.399 145 G CA -0.828 44.365 45.100 0.156 0.000 0.981 145 G HN 0.592 nan 8.290 nan 0.000 0.519 146 K N -0.000 120.458 120.400 0.098 0.000 2.533 146 K HA 0.683 5.003 4.320 -0.000 0.000 0.272 146 K C -1.030 175.594 176.600 0.041 0.000 0.985 146 K CA -0.951 55.376 56.287 0.066 0.000 0.876 146 K CB 1.724 34.263 32.500 0.065 0.000 1.452 146 K HN 0.205 nan 8.250 nan 0.000 0.439 147 S N 1.202 116.918 115.700 0.027 0.000 2.420 147 S HA 0.393 4.863 4.470 -0.000 0.000 0.313 147 S C -0.669 173.937 174.600 0.012 0.000 1.079 147 S CA -0.699 57.509 58.200 0.013 0.000 1.104 147 S CB 0.090 63.293 63.200 0.006 0.000 0.969 147 S HN 0.451 nan 8.310 nan 0.000 0.471 148 I N 3.161 123.737 120.570 0.010 0.000 2.406 148 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 148 I C -0.563 175.555 176.117 0.002 0.000 0.999 148 I CA -0.163 61.142 61.300 0.007 0.000 1.124 148 I CB 1.001 39.008 38.000 0.012 0.000 1.289 148 I HN 0.576 nan 8.210 nan 0.000 0.441 149 D N 5.391 125.790 120.400 -0.001 0.000 2.837 149 D HA -0.202 4.437 4.640 -0.000 0.000 0.230 149 D C 1.203 177.500 176.300 -0.005 0.000 1.152 149 D CA 1.433 55.431 54.000 -0.004 0.000 0.736 149 D CB -1.416 39.381 40.800 -0.004 0.000 1.084 149 D HN 1.130 nan 8.370 nan 0.000 0.429 150 G N -1.210 107.588 108.800 -0.004 0.000 2.328 150 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.256 150 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.256 150 G C 0.221 175.115 174.900 -0.010 0.000 1.014 150 G CA 0.489 45.585 45.100 -0.007 0.000 0.620 150 G HN 0.437 nan 8.290 nan 0.000 0.530 151 Q N 1.294 121.089 119.800 -0.008 0.000 2.313 151 Q HA 0.269 4.609 4.340 -0.000 0.000 0.266 151 Q C 0.254 176.249 176.000 -0.008 0.000 0.989 151 Q CA 0.144 55.942 55.803 -0.009 0.000 0.890 151 Q CB 0.771 29.507 28.738 -0.003 0.000 1.200 151 Q HN 0.491 nan 8.270 nan 0.000 0.396 152 Q N 2.025 121.811 119.800 -0.023 0.000 2.293 152 Q HA 0.212 4.552 4.340 -0.000 0.000 0.263 152 Q C -0.477 175.528 176.000 0.009 0.000 1.002 152 Q CA 0.364 56.152 55.803 -0.026 0.000 0.910 152 Q CB 0.594 29.281 28.738 -0.086 0.000 1.185 152 Q HN 0.412 nan 8.270 nan 0.000 0.401 153 T N 3.242 117.821 114.554 0.041 0.000 2.848 153 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 153 T C 0.003 174.782 174.700 0.132 0.000 0.995 153 T CA -0.608 61.542 62.100 0.082 0.000 0.970 153 T CB 1.189 70.087 68.868 0.050 0.000 0.976 153 T HN 0.295 nan 8.240 nan 0.000 0.441 154 I N 3.572 124.276 120.570 0.222 0.000 2.336 154 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 154 I C -0.183 176.097 176.117 0.271 0.000 0.991 154 I CA -0.832 60.635 61.300 0.279 0.000 1.227 154 I CB 1.212 39.452 38.000 0.400 0.000 1.366 154 I HN 0.628 nan 8.210 nan 0.000 0.466 155 I N 5.555 126.246 120.570 0.202 0.000 2.382 155 I HA 0.429 4.599 4.170 -0.000 0.000 0.285 155 I C 0.152 176.397 176.117 0.214 0.000 1.007 155 I CA -0.448 60.926 61.300 0.123 0.000 1.142 155 I CB 1.740 39.646 38.000 -0.156 0.000 1.289 155 I HN 0.612 nan 8.210 nan 0.000 0.453 156 A N 6.054 129.043 122.820 0.281 0.000 2.260 156 A HA 0.670 4.990 4.320 -0.000 0.000 0.314 156 A C -0.718 177.045 177.584 0.298 0.000 1.257 156 A CA -0.326 51.883 52.037 0.287 0.000 0.871 156 A CB 0.565 19.783 19.000 0.364 0.000 1.166 156 A HN 0.764 nan 8.150 nan 0.000 0.522 157 C N 3.042 122.462 119.300 0.200 0.000 2.379 157 C HA 0.699 5.159 4.460 -0.000 0.000 0.323 157 C C -0.059 175.057 174.990 0.212 0.000 1.262 157 C CA -0.443 58.670 59.018 0.158 0.000 1.581 157 C CB -0.132 27.482 27.740 -0.211 0.000 2.221 157 C HN 0.729 nan 8.230 nan 0.000 0.497 158 I N 2.936 123.737 120.570 0.384 0.000 2.545 158 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 158 I C -0.319 176.066 176.117 0.446 0.000 1.040 158 I CA -0.184 61.316 61.300 0.335 0.000 1.068 158 I CB 1.660 39.858 38.000 0.330 0.000 1.251 158 I HN 0.581 nan 8.210 nan 0.000 0.424 159 E N 4.249 124.650 120.200 0.335 0.000 2.288 159 E HA 0.620 4.970 4.350 -0.000 0.000 0.268 159 E C -1.814 174.930 176.600 0.240 0.000 0.885 159 E CA -0.357 56.279 56.400 0.394 0.000 0.767 159 E CB 2.560 32.527 29.700 0.445 0.000 1.220 159 E HN 0.521 nan 8.360 nan 0.000 0.427 160 S N 3.080 118.958 115.700 0.297 0.000 2.566 160 S HA 0.445 4.915 4.470 -0.000 0.000 0.273 160 S C -1.395 173.368 174.600 0.271 0.000 1.157 160 S CA -0.687 57.616 58.200 0.172 0.000 0.938 160 S CB 0.554 63.820 63.200 0.111 0.000 1.087 160 S HN 0.617 nan 8.310 nan 0.000 0.474 161 H N 2.012 121.130 119.070 0.080 0.000 2.977 161 H HA 0.722 5.278 4.556 -0.000 0.000 0.350 161 H C -1.501 173.764 175.328 -0.105 0.000 1.238 161 H CA -0.871 55.172 56.048 -0.008 0.000 1.124 161 H CB 1.781 31.405 29.762 -0.229 0.000 1.866 161 H HN 0.483 nan 8.280 nan 0.000 0.550 162 Q N 1.490 121.355 119.800 0.110 0.000 2.295 162 Q HA 0.359 4.699 4.340 -0.000 0.000 0.259 162 Q C -2.228 173.925 176.000 0.256 0.000 0.966 162 Q CA -0.444 55.426 55.803 0.111 0.000 0.763 162 Q CB 1.067 30.001 28.738 0.327 0.000 1.283 162 Q HN 0.410 nan 8.270 nan 0.000 0.445 163 F N 2.613 122.661 119.950 0.164 0.000 2.411 163 F HA 0.466 4.993 4.527 -0.000 0.000 0.352 163 F C 0.140 175.778 175.800 -0.270 0.000 1.123 163 F CA -0.608 57.394 58.000 0.004 0.000 1.044 163 F CB 1.713 40.773 39.000 0.100 0.000 1.135 163 F HN 0.505 nan 8.300 nan 0.000 0.461 164 Q N 5.079 124.644 119.800 -0.393 0.000 3.230 164 Q HA 0.184 4.524 4.340 -0.000 0.000 0.303 164 Q C -2.016 173.661 176.000 -0.538 0.000 0.884 164 Q CA -1.523 53.915 55.803 -0.609 0.000 0.859 164 Q CB 1.808 29.870 28.738 -1.126 0.000 1.432 164 Q HN 0.296 nan 8.270 nan 0.000 0.403 165 P HA -0.184 nan 4.420 nan 0.000 0.218 165 P C 0.835 177.840 177.300 -0.491 0.000 1.148 165 P CA 1.168 64.132 63.100 -0.226 0.000 0.822 165 P CB 0.503 32.150 31.700 -0.087 0.000 0.784 166 K N -0.071 120.056 120.400 -0.456 0.000 2.211 166 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 166 K C 1.250 177.415 176.600 -0.724 0.000 1.050 166 K CA 1.138 57.098 56.287 -0.545 0.000 0.945 166 K CB -0.650 31.668 32.500 -0.303 0.000 0.732 166 K HN 0.228 nan 8.250 nan 0.000 0.451 167 N N -0.561 117.783 118.700 -0.593 0.000 2.235 167 N HA 0.177 4.917 4.740 -0.000 0.000 0.209 167 N C -0.947 174.398 175.510 -0.275 0.000 1.122 167 N CA -0.147 52.700 53.050 -0.339 0.000 0.845 167 N CB 0.154 38.616 38.487 -0.041 0.000 1.004 167 N HN -0.011 nan 8.380 nan 0.000 0.499 168 F N -0.059 119.581 119.950 -0.516 0.000 3.074 168 F HA -0.234 4.293 4.527 -0.000 0.000 0.287 168 F C -0.365 174.858 175.800 -0.963 0.000 0.932 168 F CA 0.253 57.572 58.000 -1.136 0.000 0.995 168 F CB -1.764 36.554 39.000 -1.135 0.000 0.966 168 F HN 0.267 nan 8.300 nan 0.000 0.721 169 W N -0.587 120.521 121.300 -0.321 0.000 3.213 169 W HA 0.726 5.386 4.660 -0.000 0.000 0.318 169 W C -1.375 175.290 176.519 0.243 0.000 1.248 169 W CA -0.880 56.489 57.345 0.040 0.000 1.187 169 W CB 1.307 30.864 29.460 0.162 0.000 1.403 169 W HN -0.121 nan 8.180 nan 0.000 0.556 170 N N 0.186 119.297 118.700 0.684 0.000 2.396 170 N HA 0.652 5.392 4.740 -0.000 0.000 0.275 170 N C -1.088 174.865 175.510 0.738 0.000 1.218 170 N CA -0.459 52.978 53.050 0.645 0.000 0.812 170 N CB 2.409 41.172 38.487 0.459 0.000 1.592 170 N HN 0.805 nan 8.380 nan 0.000 0.480 171 G N -0.059 109.176 108.800 0.726 0.000 2.718 171 G HA2 0.679 4.639 3.960 -0.000 0.000 0.295 171 G HA3 0.679 4.639 3.960 -0.000 0.000 0.295 171 G C -1.455 173.769 174.900 0.540 0.000 1.421 171 G CA -0.532 44.912 45.100 0.575 0.000 0.902 171 G HN 0.552 nan 8.290 nan 0.000 0.501 172 R N 0.227 121.000 120.500 0.456 0.000 2.566 172 R HA 0.440 4.780 4.340 -0.000 0.000 0.271 172 R C -1.888 174.662 176.300 0.417 0.000 1.071 172 R CA -0.930 55.431 56.100 0.436 0.000 0.915 172 R CB 2.067 32.606 30.300 0.398 0.000 1.228 172 R HN 0.606 nan 8.270 nan 0.000 0.449 173 W N 5.746 127.196 121.300 0.249 0.000 2.551 173 W HA 0.579 5.239 4.660 -0.000 0.000 0.330 173 W C -1.416 175.217 176.519 0.190 0.000 1.063 173 W CA -0.788 56.702 57.345 0.242 0.000 1.222 173 W CB 1.505 31.154 29.460 0.315 0.000 1.349 173 W HN 0.626 nan 8.180 nan 0.000 0.536 174 R N 3.204 123.504 120.500 -0.334 0.000 2.621 174 R HA 0.460 4.800 4.340 -0.000 0.000 0.284 174 R C -0.854 175.191 176.300 -0.425 0.000 0.998 174 R CA -0.575 55.405 56.100 -0.200 0.000 0.895 174 R CB 2.365 32.450 30.300 -0.359 0.000 1.195 174 R HN 0.469 nan 8.270 nan 0.000 0.450 175 S N 0.625 116.402 115.700 0.128 0.000 2.541 175 S HA 0.459 4.929 4.470 -0.000 0.000 0.280 175 S C -1.010 173.833 174.600 0.404 0.000 1.112 175 S CA -0.965 57.360 58.200 0.209 0.000 0.925 175 S CB 2.395 65.981 63.200 0.644 0.000 1.067 175 S HN 0.662 nan 8.310 nan 0.000 0.479 176 E N 1.762 122.066 120.200 0.173 0.000 2.244 176 E HA 0.414 4.764 4.350 -0.000 0.000 0.260 176 E C -2.031 174.536 176.600 -0.056 0.000 0.884 176 E CA -0.542 55.998 56.400 0.234 0.000 0.777 176 E CB 1.075 30.963 29.700 0.313 0.000 1.197 176 E HN 0.734 nan 8.360 nan 0.000 0.416 177 W N 3.764 125.086 121.300 0.036 0.000 2.587 177 W HA 0.432 5.092 4.660 -0.000 0.000 0.324 177 W C -0.333 176.037 176.519 -0.248 0.000 1.040 177 W CA -0.688 56.562 57.345 -0.159 0.000 1.222 177 W CB 1.705 31.105 29.460 -0.101 0.000 1.381 177 W HN 0.234 nan 8.180 nan 0.000 0.483 178 K N 3.639 123.889 120.400 -0.250 0.000 2.394 178 K HA 0.460 4.780 4.320 -0.000 0.000 0.260 178 K C -1.386 174.959 176.600 -0.425 0.000 0.967 178 K CA -0.800 55.360 56.287 -0.212 0.000 0.855 178 K CB 1.349 33.768 32.500 -0.134 0.000 1.101 178 K HN 0.224 nan 8.250 nan 0.000 0.433 179 F N 1.259 121.167 119.950 -0.070 0.000 2.388 179 F HA 0.225 4.752 4.527 -0.000 0.000 0.358 179 F C 0.485 176.267 175.800 -0.030 0.000 1.122 179 F CA -0.717 57.186 58.000 -0.162 0.000 1.056 179 F CB 1.739 40.432 39.000 -0.510 0.000 1.155 179 F HN 0.256 nan 8.300 nan 0.000 0.461 180 T N 5.392 120.003 114.554 0.096 0.000 2.781 180 T HA 0.412 4.762 4.350 -0.000 0.000 0.305 180 T C 0.030 174.783 174.700 0.087 0.000 1.001 180 T CA -0.350 61.792 62.100 0.071 0.000 0.950 180 T CB -0.001 68.880 68.868 0.023 0.000 0.955 180 T HN 0.178 nan 8.240 nan 0.000 0.471 181 I N 4.489 125.103 120.570 0.073 0.000 2.452 181 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 181 I C 0.960 177.072 176.117 -0.008 0.000 1.079 181 I CA 0.347 61.669 61.300 0.036 0.000 1.387 181 I CB 0.657 38.602 38.000 -0.091 0.000 1.404 181 I HN 0.648 nan 8.210 nan 0.000 0.522 182 T N 4.090 118.653 114.554 0.015 0.000 3.298 182 T HA 0.408 4.758 4.350 -0.000 0.000 0.318 182 T C -2.535 172.173 174.700 0.014 0.000 1.165 182 T CA -1.867 60.235 62.100 0.003 0.000 1.557 182 T CB 0.418 69.295 68.868 0.015 0.000 0.898 182 T HN 0.098 nan 8.240 nan 0.000 0.585 183 P HA 0.099 nan 4.420 nan 0.000 0.263 183 P C -1.742 175.573 177.300 0.024 0.000 1.168 183 P CA -0.602 62.507 63.100 0.016 0.000 0.759 183 P CB 0.205 31.903 31.700 -0.002 0.000 0.782 184 P HA 0.121 nan 4.420 nan 0.000 0.258 184 P C -0.649 176.695 177.300 0.073 0.000 1.416 184 P CA 0.417 63.548 63.100 0.052 0.000 0.927 184 P CB 0.287 32.015 31.700 0.046 0.000 1.444 185 T N 0.339 114.938 114.554 0.074 0.000 2.881 185 T HA 0.655 5.005 4.350 -0.000 0.000 0.290 185 T C -0.655 174.116 174.700 0.119 0.000 1.000 185 T CA -0.455 61.704 62.100 0.098 0.000 0.978 185 T CB 2.062 70.975 68.868 0.076 0.000 0.997 185 T HN -0.033 nan 8.240 nan 0.000 0.443 186 A N 3.200 126.130 122.820 0.183 0.000 2.305 186 A HA 0.652 4.972 4.320 -0.000 0.000 0.322 186 A C -0.074 177.602 177.584 0.152 0.000 1.187 186 A CA -0.782 51.382 52.037 0.210 0.000 0.825 186 A CB 0.588 19.825 19.000 0.396 0.000 1.164 186 A HN 0.623 nan 8.150 nan 0.000 0.498 187 Q N 1.204 121.060 119.800 0.093 0.000 2.286 187 Q HA 0.383 4.723 4.340 -0.000 0.000 0.257 187 Q C -0.716 175.270 176.000 -0.024 0.000 0.941 187 Q CA -0.096 55.728 55.803 0.036 0.000 0.912 187 Q CB 1.545 30.290 28.738 0.011 0.000 1.192 187 Q HN 0.420 nan 8.270 nan 0.000 0.410 188 V N 1.662 121.542 119.914 -0.057 0.000 2.384 188 V HA 0.720 4.840 4.120 -0.000 0.000 0.287 188 V C -0.318 175.665 176.094 -0.185 0.000 1.020 188 V CA -0.765 61.418 62.300 -0.195 0.000 0.850 188 V CB 1.423 33.194 31.823 -0.087 0.000 0.987 188 V HN 0.814 nan 8.190 nan 0.000 0.436 189 A N 4.078 126.734 122.820 -0.274 0.000 2.386 189 A HA 1.032 5.352 4.320 -0.000 0.000 0.311 189 A C -0.332 176.999 177.584 -0.422 0.000 1.068 189 A CA -0.197 51.678 52.037 -0.271 0.000 0.743 189 A CB 1.861 20.747 19.000 -0.190 0.000 1.258 189 A HN 1.493 nan 8.150 nan 0.000 0.429 190 A N 0.865 123.354 122.820 -0.551 0.000 2.594 190 A HA 0.747 5.067 4.320 -0.000 0.000 0.295 190 A C -1.492 175.730 177.584 -0.603 0.000 1.071 190 A CA -0.468 51.060 52.037 -0.849 0.000 0.685 190 A CB 1.461 19.245 19.000 -2.027 0.000 1.285 190 A HN 1.451 nan 8.150 nan 0.000 0.405 191 V N 1.857 121.455 119.914 -0.526 0.000 2.483 191 V HA 0.482 4.602 4.120 -0.000 0.000 0.297 191 V C -0.635 175.222 176.094 -0.394 0.000 1.027 191 V CA -0.279 61.801 62.300 -0.367 0.000 0.855 191 V CB 1.306 32.982 31.823 -0.246 0.000 0.995 191 V HN 0.733 nan 8.190 nan 0.000 0.424 192 L N 4.660 125.629 121.223 -0.423 0.000 2.317 192 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 192 L C -0.252 176.346 176.870 -0.454 0.000 1.024 192 L CA -0.633 53.910 54.840 -0.495 0.000 0.810 192 L CB 1.629 43.363 42.059 -0.541 0.000 1.240 192 L HN 0.532 nan 8.230 nan 0.000 0.427 193 K N 4.086 124.159 120.400 -0.545 0.000 2.468 193 K HA 0.735 5.055 4.320 -0.000 0.000 0.252 193 K C -1.366 175.082 176.600 -0.253 0.000 0.932 193 K CA -0.533 55.586 56.287 -0.280 0.000 0.794 193 K CB 3.054 35.403 32.500 -0.251 0.000 1.241 193 K HN 0.435 nan 8.250 nan 0.000 0.428 194 I N 1.744 122.328 120.570 0.023 0.000 2.647 194 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 194 I C -1.023 175.191 176.117 0.161 0.000 1.078 194 I CA -0.729 60.661 61.300 0.151 0.000 1.048 194 I CB 2.431 40.585 38.000 0.258 0.000 1.239 194 I HN 0.520 nan 8.210 nan 0.000 0.421 195 Q N 4.835 124.756 119.800 0.202 0.000 2.289 195 Q HA 0.683 5.022 4.340 -0.000 0.000 0.270 195 Q C -2.153 174.016 176.000 0.280 0.000 1.038 195 Q CA -0.565 55.362 55.803 0.206 0.000 0.812 195 Q CB 2.943 31.781 28.738 0.166 0.000 1.300 195 Q HN 0.513 nan 8.270 nan 0.000 0.427 196 V N 3.360 123.445 119.914 0.286 0.000 2.709 196 V HA 0.444 4.564 4.120 -0.000 0.000 0.308 196 V C -1.020 175.325 176.094 0.418 0.000 1.062 196 V CA -0.679 61.834 62.300 0.356 0.000 0.901 196 V CB 1.929 33.929 31.823 0.295 0.000 1.003 196 V HN 0.817 nan 8.190 nan 0.000 0.425 197 H N 3.855 123.151 119.070 0.376 0.000 2.658 197 H HA 0.506 5.062 4.556 -0.000 0.000 0.337 197 H C -2.122 173.549 175.328 0.572 0.000 1.009 197 H CA -0.546 55.738 56.048 0.394 0.000 1.231 197 H CB 1.680 31.632 29.762 0.316 0.000 1.508 197 H HN 0.728 nan 8.280 nan 0.000 0.517 198 Y N 6.271 126.745 120.300 0.290 0.000 2.364 198 Y HA 0.214 4.764 4.550 -0.000 0.000 0.340 198 Y C -1.206 174.769 175.900 0.125 0.000 0.975 198 Y CA -0.701 57.507 58.100 0.180 0.000 1.089 198 Y CB 0.777 39.318 38.460 0.135 0.000 1.192 198 Y HN 0.686 nan 8.280 nan 0.000 0.454 199 Y N 2.333 122.247 120.300 -0.644 0.000 2.777 199 Y HA 0.385 4.935 4.550 -0.000 0.000 0.248 199 Y C -0.350 175.238 175.900 -0.521 0.000 1.127 199 Y CA -0.900 56.949 58.100 -0.418 0.000 1.149 199 Y CB -0.252 38.011 38.460 -0.329 0.000 1.230 199 Y HN 0.536 nan 8.280 nan 0.000 0.586 200 E N 2.851 122.487 120.200 -0.939 0.000 2.159 200 E HA 0.010 4.360 4.350 -0.000 0.000 0.272 200 E C -0.324 176.069 176.600 -0.346 0.000 1.138 200 E CA 0.174 56.079 56.400 -0.826 0.000 0.915 200 E CB 0.057 29.432 29.700 -0.542 0.000 1.028 200 E HN 0.407 nan 8.360 nan 0.000 0.423 201 D N 2.980 123.175 120.400 -0.342 0.000 2.708 201 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 201 D C -0.102 176.182 176.300 -0.026 0.000 1.146 201 D CA 1.461 55.377 54.000 -0.140 0.000 0.662 201 D CB -1.124 39.619 40.800 -0.096 0.000 1.059 201 D HN 0.723 nan 8.370 nan 0.000 0.428 202 G N -0.275 108.525 108.800 0.001 0.000 2.325 202 G HA2 0.404 4.364 3.960 -0.000 0.000 0.295 202 G HA3 0.404 4.364 3.960 -0.000 0.000 0.295 202 G C -1.680 173.312 174.900 0.153 0.000 1.274 202 G CA -0.396 44.756 45.100 0.087 0.000 0.857 202 G HN 0.196 nan 8.290 nan 0.000 0.499 203 N N -0.558 118.261 118.700 0.198 0.000 2.629 203 N HA 0.505 5.245 4.740 -0.000 0.000 0.277 203 N C -1.588 174.089 175.510 0.278 0.000 1.188 203 N CA -0.281 52.944 53.050 0.291 0.000 0.835 203 N CB 1.741 40.357 38.487 0.216 0.000 1.420 203 N HN 0.533 nan 8.380 nan 0.000 0.542 204 V N 3.366 123.503 119.914 0.371 0.000 2.487 204 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 204 V C -0.479 175.825 176.094 0.350 0.000 1.028 204 V CA -0.551 61.924 62.300 0.291 0.000 0.860 204 V CB 1.727 33.698 31.823 0.247 0.000 0.991 204 V HN 0.550 nan 8.190 nan 0.000 0.427 205 Q N 3.354 123.293 119.800 0.231 0.000 2.347 205 Q HA 0.562 4.902 4.340 -0.000 0.000 0.271 205 Q C -1.369 174.720 176.000 0.149 0.000 1.064 205 Q CA -0.957 54.977 55.803 0.219 0.000 0.800 205 Q CB 3.208 32.030 28.738 0.141 0.000 1.304 205 Q HN 0.605 nan 8.270 nan 0.000 0.438 206 L N 2.767 124.093 121.223 0.172 0.000 2.276 206 L HA 0.457 4.797 4.340 -0.000 0.000 0.286 206 L C -1.339 175.609 176.870 0.130 0.000 1.061 206 L CA -0.222 54.699 54.840 0.134 0.000 0.807 206 L CB 1.275 43.443 42.059 0.182 0.000 1.177 206 L HN 0.412 nan 8.230 nan 0.000 0.429 207 V N 4.747 124.717 119.914 0.094 0.000 2.483 207 V HA 0.715 4.835 4.120 -0.000 0.000 0.297 207 V C -0.321 175.835 176.094 0.103 0.000 1.027 207 V CA -0.319 62.038 62.300 0.095 0.000 0.855 207 V CB 1.547 33.409 31.823 0.065 0.000 0.995 207 V HN 0.870 nan 8.190 nan 0.000 0.424 208 S N 3.474 119.258 115.700 0.140 0.000 2.556 208 S HA 0.868 5.338 4.470 -0.000 0.000 0.271 208 S C -1.362 173.374 174.600 0.226 0.000 1.135 208 S CA -0.527 57.774 58.200 0.167 0.000 0.858 208 S CB 1.599 64.919 63.200 0.200 0.000 1.114 208 S HN 1.221 nan 8.310 nan 0.000 0.468 209 H N 0.496 119.600 119.070 0.056 0.000 3.064 209 H HA 0.727 5.283 4.556 -0.000 0.000 0.352 209 H C -1.370 173.846 175.328 -0.186 0.000 1.260 209 H CA -0.890 55.105 56.048 -0.089 0.000 1.160 209 H CB 1.284 30.965 29.762 -0.137 0.000 1.879 209 H HN 0.589 nan 8.280 nan 0.000 0.544 210 K N 1.671 121.822 120.400 -0.415 0.000 2.468 210 K HA 0.289 4.609 4.320 -0.000 0.000 0.252 210 K C -1.572 174.844 176.600 -0.308 0.000 0.932 210 K CA -0.861 55.154 56.287 -0.455 0.000 0.794 210 K CB 1.673 33.762 32.500 -0.684 0.000 1.241 210 K HN 0.712 nan 8.250 nan 0.000 0.428 211 D N 4.042 124.317 120.400 -0.208 0.000 2.198 211 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 211 D C -0.079 176.091 176.300 -0.216 0.000 1.079 211 D CA -0.204 53.682 54.000 -0.188 0.000 0.854 211 D CB 1.122 41.859 40.800 -0.105 0.000 1.148 211 D HN 0.334 nan 8.370 nan 0.000 0.456 212 I N 1.529 121.924 120.570 -0.293 0.000 2.441 212 I HA 0.287 4.457 4.170 -0.000 0.000 0.295 212 I C 0.013 176.010 176.117 -0.201 0.000 0.994 212 I CA -0.574 60.577 61.300 -0.247 0.000 1.144 212 I CB 1.658 39.434 38.000 -0.373 0.000 1.314 212 I HN 0.268 nan 8.210 nan 0.000 0.445 213 Q N 4.393 124.133 119.800 -0.100 0.000 2.292 213 Q HA 0.493 4.833 4.340 -0.000 0.000 0.270 213 Q C -1.832 174.160 176.000 -0.013 0.000 1.024 213 Q CA -0.360 55.401 55.803 -0.070 0.000 0.768 213 Q CB 2.450 31.154 28.738 -0.058 0.000 1.250 213 Q HN 0.690 nan 8.270 nan 0.000 0.447 214 D N 0.514 120.916 120.400 0.002 0.000 2.838 214 D HA 0.548 5.188 4.640 -0.000 0.000 0.334 214 D C -1.719 174.613 176.300 0.053 0.000 1.315 214 D CA 0.014 54.044 54.000 0.050 0.000 0.917 214 D CB 2.019 42.883 40.800 0.107 0.000 1.435 214 D HN 0.542 nan 8.370 nan 0.000 0.517 215 S N -0.762 114.991 115.700 0.087 0.000 2.537 215 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 215 S C -1.090 173.598 174.600 0.147 0.000 1.148 215 S CA -0.663 57.601 58.200 0.106 0.000 0.868 215 S CB 1.094 64.342 63.200 0.080 0.000 1.115 215 S HN 0.802 nan 8.310 nan 0.000 0.461 216 V N -0.896 119.136 119.914 0.197 0.000 3.007 216 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 216 V C -0.727 175.492 176.094 0.209 0.000 1.120 216 V CA -1.094 61.341 62.300 0.226 0.000 0.980 216 V CB 1.715 33.746 31.823 0.348 0.000 1.033 216 V HN 0.926 nan 8.190 nan 0.000 0.429 217 Q N 1.281 121.176 119.800 0.158 0.000 2.337 217 Q HA 0.403 4.743 4.340 -0.000 0.000 0.270 217 Q C -0.369 175.722 176.000 0.151 0.000 1.002 217 Q CA 0.204 56.084 55.803 0.127 0.000 0.888 217 Q CB 1.969 30.758 28.738 0.085 0.000 1.222 217 Q HN 0.783 nan 8.270 nan 0.000 0.400 218 V N 2.147 122.149 119.914 0.148 0.000 2.547 218 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 218 V C -0.136 176.044 176.094 0.145 0.000 1.040 218 V CA 0.189 62.592 62.300 0.171 0.000 0.913 218 V CB 1.919 33.853 31.823 0.184 0.000 0.992 218 V HN 0.924 nan 8.190 nan 0.000 0.449 219 S N 2.796 118.594 115.700 0.164 0.000 4.019 219 S HA 0.346 4.816 4.470 -0.000 0.000 0.199 219 S C 0.066 174.751 174.600 0.141 0.000 1.177 219 S CA 0.289 58.555 58.200 0.111 0.000 1.478 219 S CB 0.747 63.960 63.200 0.022 0.000 1.580 219 S HN 0.917 nan 8.310 nan 0.000 0.766 220 S N 2.014 117.698 115.700 -0.027 0.000 2.603 220 S HA 0.126 4.596 4.470 -0.000 0.000 0.268 220 S C 0.943 175.220 174.600 -0.538 0.000 1.317 220 S CA 0.137 58.250 58.200 -0.146 0.000 1.012 220 S CB 0.278 63.385 63.200 -0.155 0.000 0.926 220 S HN 0.609 nan 8.310 nan 0.000 0.539 221 D N 3.189 123.087 120.400 -0.838 0.000 2.106 221 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 221 D C 1.925 177.633 176.300 -0.987 0.000 0.997 221 D CA 1.728 54.741 54.000 -1.645 0.000 0.834 221 D CB -1.040 39.002 40.800 -1.262 0.000 0.956 221 D HN 0.341 nan 8.370 nan 0.000 0.448 222 V N 0.583 120.154 119.914 -0.570 0.000 2.358 222 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 222 V C 2.757 178.644 176.094 -0.346 0.000 1.047 222 V CA 1.976 64.045 62.300 -0.386 0.000 1.035 222 V CB -0.814 30.858 31.823 -0.251 0.000 0.658 222 V HN 0.183 nan 8.190 nan 0.000 0.452 223 Q N 0.168 119.780 119.800 -0.313 0.000 2.167 223 Q HA -0.140 4.200 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 2.238 57.901 55.803 -0.233 0.000 0.855 223 Q CB -0.545 28.099 28.738 -0.158 0.000 0.911 223 Q HN 0.662 nan 8.270 nan 0.000 0.438 224 T N 0.079 114.380 114.554 -0.423 0.000 2.770 224 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 224 T C 1.768 176.002 174.700 -0.777 0.000 1.039 224 T CA 1.195 62.968 62.100 -0.545 0.000 1.142 224 T CB -0.641 67.918 68.868 -0.514 0.000 0.868 224 T HN 0.435 nan 8.240 nan 0.000 0.435 225 A N 2.165 124.572 122.820 -0.688 0.000 1.903 225 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 225 A C 2.251 179.649 177.584 -0.309 0.000 1.191 225 A CA 2.029 53.768 52.037 -0.497 0.000 0.638 225 A CB -0.588 18.199 19.000 -0.355 0.000 0.823 225 A HN 0.498 nan 8.150 nan 0.000 0.451 226 K N -0.730 119.518 120.400 -0.252 0.000 2.057 226 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 226 K C 2.041 178.570 176.600 -0.117 0.000 1.049 226 K CA 1.381 57.577 56.287 -0.152 0.000 0.931 226 K CB -0.166 32.260 32.500 -0.123 0.000 0.714 226 K HN 0.447 nan 8.250 nan 0.000 0.440 227 E N 0.548 120.671 120.200 -0.128 0.000 2.058 227 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 227 E C 2.008 178.665 176.600 0.096 0.000 0.997 227 E CA 1.301 57.691 56.400 -0.017 0.000 0.801 227 E CB -0.350 29.352 29.700 0.005 0.000 0.746 227 E HN 0.372 nan 8.360 nan 0.000 0.450 228 F N 0.308 120.111 119.950 -0.246 0.000 2.069 228 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 228 F C 2.448 178.038 175.800 -0.350 0.000 1.113 228 F CA 0.134 57.888 58.000 -0.410 0.000 1.214 228 F CB -0.226 38.254 39.000 -0.866 0.000 0.978 228 F HN 0.020 nan 8.300 nan 0.000 0.474 229 I N 0.713 121.201 120.570 -0.136 0.000 2.335 229 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 229 I C 2.199 178.126 176.117 -0.318 0.000 1.129 229 I CA 1.469 62.584 61.300 -0.308 0.000 1.402 229 I CB -0.626 37.243 38.000 -0.218 0.000 1.069 229 I HN -0.041 nan 8.210 nan 0.000 0.424 230 K N 0.540 120.848 120.400 -0.153 0.000 2.057 230 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 230 K C 2.012 178.548 176.600 -0.107 0.000 1.050 230 K CA 1.223 57.451 56.287 -0.097 0.000 0.935 230 K CB -0.038 32.444 32.500 -0.029 0.000 0.715 230 K HN 0.078 nan 8.250 nan 0.000 0.439 231 I N 1.324 121.837 120.570 -0.094 0.000 2.179 231 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 231 I C 2.247 178.192 176.117 -0.287 0.000 1.088 231 I CA 1.487 62.736 61.300 -0.085 0.000 1.357 231 I CB -0.896 37.117 38.000 0.021 0.000 1.051 231 I HN 0.232 nan 8.210 nan 0.000 0.409 232 I N 0.603 120.794 120.570 -0.632 0.000 2.163 232 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 232 I C 2.639 178.503 176.117 -0.422 0.000 1.085 232 I CA 1.548 62.259 61.300 -0.983 0.000 1.347 232 I CB -0.382 36.906 38.000 -1.187 0.000 1.044 232 I HN 0.329 nan 8.210 nan 0.000 0.408 233 E N 1.217 121.152 120.200 -0.441 0.000 2.051 233 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 233 E C 1.941 178.571 176.600 0.051 0.000 0.991 233 E CA 1.580 57.892 56.400 -0.146 0.000 0.799 233 E CB 0.043 29.702 29.700 -0.070 0.000 0.748 233 E HN 0.421 nan 8.360 nan 0.000 0.449 234 N N 0.519 119.240 118.700 0.035 0.000 2.120 234 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 234 N C 1.587 177.198 175.510 0.168 0.000 1.024 234 N CA 1.409 54.519 53.050 0.100 0.000 0.852 234 N CB -0.510 38.026 38.487 0.080 0.000 1.003 234 N HN 0.286 nan 8.380 nan 0.000 0.424 235 A N 1.355 124.305 122.820 0.217 0.000 1.873 235 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 235 A C 2.074 179.909 177.584 0.419 0.000 1.186 235 A CA 1.256 53.501 52.037 0.346 0.000 0.616 235 A CB -0.457 18.888 19.000 0.575 0.000 0.823 235 A HN 0.313 nan 8.150 nan 0.000 0.442 236 E N -0.005 120.475 120.200 0.467 0.000 2.106 236 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 236 E C 1.709 178.539 176.600 0.384 0.000 0.984 236 E CA 1.070 57.809 56.400 0.565 0.000 0.806 236 E CB -0.238 29.818 29.700 0.594 0.000 0.750 236 E HN 0.507 nan 8.360 nan 0.000 0.458 237 N N 1.162 120.015 118.700 0.255 0.000 2.166 237 N HA -0.186 4.553 4.740 -0.000 0.000 0.186 237 N C 1.702 177.324 175.510 0.186 0.000 1.019 237 N CA 0.948 54.103 53.050 0.175 0.000 0.856 237 N CB -0.222 38.349 38.487 0.140 0.000 0.993 237 N HN 0.293 nan 8.380 nan 0.000 0.426 238 E N -0.467 119.865 120.200 0.220 0.000 2.077 238 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 238 E C 1.774 178.534 176.600 0.268 0.000 0.989 238 E CA 0.842 57.366 56.400 0.207 0.000 0.800 238 E CB -0.128 29.691 29.700 0.200 0.000 0.746 238 E HN 0.368 nan 8.360 nan 0.000 0.452 239 Y N 1.464 121.883 120.300 0.198 0.000 2.133 239 Y HA -0.163 4.387 4.550 -0.000 0.000 0.287 239 Y C 2.080 178.111 175.900 0.218 0.000 1.134 239 Y CA 2.020 60.249 58.100 0.214 0.000 1.133 239 Y CB -0.525 38.116 38.460 0.303 0.000 0.987 239 Y HN 0.072 nan 8.280 nan 0.000 0.502 240 Q N -0.740 119.139 119.800 0.132 0.000 2.096 240 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 240 Q C 2.150 178.152 176.000 0.004 0.000 0.982 240 Q CA 2.565 58.360 55.803 -0.013 0.000 0.850 240 Q CB -0.406 28.337 28.738 0.008 0.000 0.901 240 Q HN 0.414 nan 8.270 nan 0.000 0.422 241 T N 0.656 115.245 114.554 0.058 0.000 2.746 241 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 241 T C 1.887 176.623 174.700 0.060 0.000 1.039 241 T CA 1.257 63.389 62.100 0.053 0.000 1.142 241 T CB -0.342 68.567 68.868 0.068 0.000 0.866 241 T HN 0.434 nan 8.240 nan 0.000 0.444 242 A N 0.896 123.768 122.820 0.086 0.000 1.933 242 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 242 A C 2.275 179.899 177.584 0.067 0.000 1.175 242 A CA 1.127 53.218 52.037 0.091 0.000 0.628 242 A CB -0.735 18.351 19.000 0.144 0.000 0.814 242 A HN 0.527 nan 8.150 nan 0.000 0.444 243 I N -0.426 120.157 120.570 0.021 0.000 2.226 243 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 243 I C 2.672 178.892 176.117 0.172 0.000 1.100 243 I CA 1.428 62.756 61.300 0.046 0.000 1.374 243 I CB -0.248 37.717 38.000 -0.058 0.000 1.057 243 I HN 0.228 nan 8.210 nan 0.000 0.413 244 S N 0.247 116.008 115.700 0.102 0.000 2.383 244 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 244 S C 1.833 176.501 174.600 0.114 0.000 1.030 244 S CA 1.360 59.615 58.200 0.092 0.000 1.002 244 S CB -0.287 62.921 63.200 0.013 0.000 0.829 244 S HN 0.470 nan 8.310 nan 0.000 0.467 245 E N 1.058 121.308 120.200 0.084 0.000 2.150 245 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 245 E C 1.738 178.381 176.600 0.071 0.000 0.985 245 E CA 0.757 57.199 56.400 0.069 0.000 0.814 245 E CB -0.147 29.586 29.700 0.055 0.000 0.752 245 E HN 0.364 nan 8.360 nan 0.000 0.466 246 N N 0.281 119.023 118.700 0.070 0.000 2.142 246 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 246 N C 1.560 177.070 175.510 0.000 0.000 1.023 246 N CA 1.002 54.061 53.050 0.015 0.000 0.852 246 N CB -0.400 38.068 38.487 -0.032 0.000 0.998 246 N HN 0.243 nan 8.380 nan 0.000 0.424 247 Y N 1.277 121.570 120.300 -0.011 0.000 2.165 247 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 247 Y C 2.720 178.611 175.900 -0.015 0.000 1.155 247 Y CA 1.528 59.614 58.100 -0.022 0.000 1.164 247 Y CB -0.147 38.291 38.460 -0.037 0.000 0.978 247 Y HN 0.088 nan 8.280 nan 0.000 0.513 248 Q N -0.360 119.532 119.800 0.154 0.000 2.079 248 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 248 Q C 2.090 178.130 176.000 0.067 0.000 0.974 248 Q CA 2.333 58.190 55.803 0.091 0.000 0.840 248 Q CB -0.403 28.374 28.738 0.064 0.000 0.898 248 Q HN 0.325 nan 8.270 nan 0.000 0.430 249 T N 0.160 114.746 114.554 0.053 0.000 2.777 249 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 249 T C 1.675 176.399 174.700 0.040 0.000 1.040 249 T CA 1.439 63.562 62.100 0.039 0.000 1.141 249 T CB -0.159 68.726 68.868 0.028 0.000 0.868 249 T HN 0.287 nan 8.240 nan 0.000 0.444 250 M N 1.008 120.622 119.600 0.023 0.000 2.213 250 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 250 M C 2.512 178.863 176.300 0.084 0.000 1.062 250 M CA 1.201 56.514 55.300 0.023 0.000 1.105 250 M CB -0.297 32.267 32.600 -0.060 0.000 1.385 250 M HN 0.157 nan 8.290 nan 0.000 0.417 251 S N 0.070 115.819 115.700 0.081 0.000 2.362 251 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 251 S C 1.300 175.991 174.600 0.151 0.000 1.032 251 S CA 1.037 59.307 58.200 0.118 0.000 0.973 251 S CB -0.200 63.048 63.200 0.079 0.000 0.849 251 S HN 0.424 nan 8.310 nan 0.000 0.465 252 D N 0.401 120.860 120.400 0.098 0.000 2.333 252 D HA 0.125 4.765 4.640 -0.000 0.000 0.208 252 D C 1.428 177.765 176.300 0.062 0.000 0.984 252 D CA 0.834 54.880 54.000 0.075 0.000 0.873 252 D CB 0.129 40.960 40.800 0.052 0.000 0.935 252 D HN 0.330 nan 8.370 nan 0.000 0.521 253 T N -1.073 113.520 114.554 0.065 0.000 3.330 253 T HA 0.023 4.373 4.350 -0.000 0.000 0.240 253 T C 1.910 176.638 174.700 0.047 0.000 0.988 253 T CA 0.485 62.611 62.100 0.044 0.000 1.253 253 T CB -0.292 68.596 68.868 0.033 0.000 1.163 253 T HN -0.086 nan 8.240 nan 0.000 0.382 254 T N 2.613 117.205 114.554 0.065 0.000 2.701 254 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 254 T C 1.633 176.393 174.700 0.100 0.000 1.040 254 T CA 1.206 63.346 62.100 0.066 0.000 1.147 254 T CB -0.515 68.391 68.868 0.063 0.000 0.865 254 T HN 0.231 nan 8.240 nan 0.000 0.426 255 F N 2.276 122.223 119.950 -0.005 0.000 2.134 255 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 255 F C 2.165 177.965 175.800 0.001 0.000 1.097 255 F CA 1.174 59.172 58.000 -0.002 0.000 1.264 255 F CB -0.289 38.711 39.000 -0.000 0.000 1.001 255 F HN -0.033 nan 8.300 nan 0.000 0.479 256 K N 0.070 120.418 120.400 -0.088 0.000 2.063 256 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 256 K C 2.229 178.725 176.600 -0.173 0.000 1.048 256 K CA 1.340 57.519 56.287 -0.179 0.000 0.928 256 K CB -0.586 31.890 32.500 -0.040 0.000 0.713 256 K HN 0.352 nan 8.250 nan 0.000 0.442 257 A N 1.094 123.857 122.820 -0.095 0.000 2.066 257 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 257 A C 2.019 179.548 177.584 -0.092 0.000 1.157 257 A CA 0.910 52.904 52.037 -0.073 0.000 0.670 257 A CB -0.401 18.579 19.000 -0.033 0.000 0.804 257 A HN 0.145 nan 8.150 nan 0.000 0.453 258 L N -1.666 119.482 121.223 -0.126 0.000 2.056 258 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 258 L C 1.505 178.296 176.870 -0.132 0.000 1.078 258 L CA 0.982 55.757 54.840 -0.107 0.000 0.749 258 L CB -0.052 41.956 42.059 -0.084 0.000 0.901 258 L HN 0.405 nan 8.230 nan 0.000 0.433 259 R N -0.482 119.888 120.500 -0.217 0.000 2.566 259 R HA 0.319 4.659 4.340 -0.000 0.000 0.271 259 R C -0.835 175.347 176.300 -0.196 0.000 1.071 259 R CA -0.697 55.298 56.100 -0.174 0.000 0.915 259 R CB 1.511 31.718 30.300 -0.156 0.000 1.228 259 R HN -0.008 nan 8.270 nan 0.000 0.449 260 R N 2.204 122.630 120.500 -0.123 0.000 2.734 260 R HA -0.004 4.336 4.340 -0.000 0.000 0.266 260 R C 0.931 177.177 176.300 -0.089 0.000 1.044 260 R CA 0.128 56.169 56.100 -0.099 0.000 1.128 260 R CB 0.648 30.908 30.300 -0.066 0.000 1.010 260 R HN 0.671 nan 8.270 nan 0.000 0.461 261 Q N 0.689 120.448 119.800 -0.069 0.000 2.046 261 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 261 Q C 0.323 176.311 176.000 -0.021 0.000 0.975 261 Q CA 1.102 56.883 55.803 -0.036 0.000 0.836 261 Q CB 0.135 28.863 28.738 -0.017 0.000 0.896 261 Q HN 0.426 nan 8.270 nan 0.000 0.428 262 L N -0.388 120.820 121.223 -0.025 0.000 2.415 262 L HA 0.443 4.783 4.340 -0.000 0.000 0.256 262 L C -2.451 174.399 176.870 -0.033 0.000 1.010 262 L CA -2.500 52.327 54.840 -0.021 0.000 0.826 262 L CB 2.124 44.175 42.059 -0.014 0.000 1.405 262 L HN -0.143 nan 8.230 nan 0.000 0.410 263 P HA -0.005 nan 4.420 nan 0.000 0.272 263 P C 0.907 178.181 177.300 -0.042 0.000 1.254 263 P CA -0.460 62.609 63.100 -0.051 0.000 0.795 263 P CB 0.449 32.108 31.700 -0.069 0.000 1.022 264 V N -1.908 117.980 119.914 -0.042 0.000 2.594 264 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 264 V C 1.781 177.856 176.094 -0.032 0.000 1.069 264 V CA 2.382 64.661 62.300 -0.035 0.000 1.082 264 V CB -2.536 29.267 31.823 -0.034 0.000 0.680 264 V HN 0.687 nan 8.190 nan 0.000 0.469 265 T N -2.508 112.024 114.554 -0.037 0.000 3.051 265 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 265 T C 1.270 175.955 174.700 -0.025 0.000 1.127 265 T CA 0.850 62.931 62.100 -0.033 0.000 1.107 265 T CB -0.615 68.228 68.868 -0.041 0.000 0.898 265 T HN 0.615 nan 8.240 nan 0.000 0.517 266 R N 0.159 120.645 120.500 -0.024 0.000 3.770 266 R HA -0.130 4.210 4.340 -0.000 0.000 0.305 266 R C -0.082 176.211 176.300 -0.012 0.000 1.184 266 R CA 0.996 57.086 56.100 -0.016 0.000 0.823 266 R CB -2.616 27.677 30.300 -0.012 0.000 1.285 266 R HN 0.578 nan 8.270 nan 0.000 0.499 267 T N -0.713 113.831 114.554 -0.017 0.000 2.896 267 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 267 T C -0.470 174.221 174.700 -0.015 0.000 1.108 267 T CA -0.900 61.194 62.100 -0.010 0.000 1.004 267 T CB 1.467 70.328 68.868 -0.011 0.000 1.159 267 T HN 0.097 nan 8.240 nan 0.000 0.499 268 K N 1.845 122.248 120.400 0.005 0.000 2.286 268 K HA 0.284 4.604 4.320 -0.000 0.000 0.256 268 K C 0.325 176.906 176.600 -0.031 0.000 0.999 268 K CA -0.233 56.062 56.287 0.014 0.000 0.908 268 K CB 0.372 32.913 32.500 0.067 0.000 0.981 268 K HN 0.509 nan 8.250 nan 0.000 0.500 269 I N 1.645 122.160 120.570 -0.093 0.000 2.710 269 I HA -0.132 4.038 4.170 -0.000 0.000 0.286 269 I C 0.631 176.609 176.117 -0.232 0.000 1.181 269 I CA 0.172 61.291 61.300 -0.301 0.000 1.430 269 I CB 0.225 37.797 38.000 -0.712 0.000 1.367 269 I HN 0.517 nan 8.210 nan 0.000 0.577 270 D N 5.986 126.266 120.400 -0.200 0.000 2.441 270 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 270 D C 0.465 176.713 176.300 -0.087 0.000 1.156 270 D CA -0.216 53.744 54.000 -0.066 0.000 0.896 270 D CB 0.395 41.172 40.800 -0.037 0.000 1.028 270 D HN 0.330 nan 8.370 nan 0.000 0.509 271 W N 2.725 124.025 121.300 -0.000 0.000 2.402 271 W HA -0.092 4.568 4.660 0.000 0.000 0.286 271 W C 1.775 178.294 176.519 -0.000 0.000 1.221 271 W CA 0.116 57.461 57.345 -0.000 0.000 1.257 271 W CB -0.152 29.309 29.460 0.000 0.000 1.120 271 W HN 0.393 nan 8.180 nan 0.000 0.551 272 N N 0.539 119.354 118.700 0.193 0.000 2.166 272 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 272 N C 1.536 177.084 175.510 0.062 0.000 1.019 272 N CA 1.456 54.574 53.050 0.113 0.000 0.856 272 N CB -0.759 37.776 38.487 0.080 0.000 0.993 272 N HN 0.234 nan 8.380 nan 0.000 0.426 273 K N 0.566 120.982 120.400 0.027 0.000 2.026 273 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 273 K C 1.888 178.473 176.600 -0.025 0.000 1.048 273 K CA 0.790 57.071 56.287 -0.011 0.000 0.929 273 K CB -0.217 32.259 32.500 -0.040 0.000 0.713 273 K HN -0.027 nan 8.250 nan 0.000 0.439 274 I N 1.261 121.798 120.570 -0.056 0.000 2.454 274 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 274 I C 1.580 177.700 176.117 0.004 0.000 1.156 274 I CA 1.195 62.447 61.300 -0.080 0.000 1.433 274 I CB 0.090 37.962 38.000 -0.213 0.000 1.082 274 I HN 0.202 nan 8.210 nan 0.000 0.432 275 L N -0.960 120.294 121.223 0.052 0.000 2.509 275 L HA 0.053 4.393 4.340 -0.000 0.000 0.222 275 L C 1.431 178.324 176.870 0.037 0.000 1.123 275 L CA -0.178 54.702 54.840 0.067 0.000 0.856 275 L CB -0.490 41.626 42.059 0.096 0.000 0.985 275 L HN 0.038 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.713 115.700 0.022 0.000 2.498 276 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 276 S CA 0.000 58.208 58.200 0.013 0.000 1.107 276 S CB 0.000 63.203 63.200 0.004 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517