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 1vqr_1_D DATA FIRST_RESID 6 DATA SEQUENCE NELLLKSVEV LPPLPDTVSK LRKYVXXXXX XIETXKVAEI ISSDPLXTAK DATA SEQUENCE LLQLANSPYY GFTREITTIN QVITLLGVGN IINIVXADXX XXNFKIDVSP DATA SEQUENCE YGLNTQNFLK TCNEEATFIA NWLNDEDKKL SHLLVPCAXL LRLGIVIFSN DATA SEQUENCE FLIQNHKDKD FLAFLNKNEN LALAENEFLG VDHISFLGFL LHRWNFDDVL DATA SEQUENCE IESICFVRTP HAAREKVKKS AYALAITDHL FAPHDGSSPF NAKAAVALLK DATA SEQUENCE EAKTQGINFD LNNLLSKLPN KAKENL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.416 175.510 -0.157 0.000 1.280 6 N CA 0.000 52.820 53.050 -0.384 0.000 0.885 6 N CB 0.000 37.868 38.487 -1.032 0.000 1.341 7 E N 1.273 121.407 120.200 -0.110 0.000 2.107 7 E HA 0.103 4.453 4.350 -0.000 0.000 0.191 7 E C 1.856 178.489 176.600 0.054 0.000 0.982 7 E CA 0.517 56.957 56.400 0.068 0.000 0.809 7 E CB 0.182 29.923 29.700 0.068 0.000 0.756 7 E HN 0.360 nan 8.360 nan 0.000 0.459 8 L N 0.442 121.646 121.223 -0.031 0.000 2.017 8 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 8 L C 2.593 179.402 176.870 -0.101 0.000 1.073 8 L CA 0.841 55.684 54.840 0.004 0.000 0.745 8 L CB -0.420 41.678 42.059 0.065 0.000 0.894 8 L HN 0.102 nan 8.230 nan 0.000 0.432 9 L N -0.820 120.128 121.223 -0.459 0.000 2.042 9 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 9 L C 2.545 179.379 176.870 -0.061 0.000 1.076 9 L CA 0.901 55.358 54.840 -0.637 0.000 0.749 9 L CB -0.495 40.802 42.059 -1.269 0.000 0.893 9 L HN 0.246 nan 8.230 nan 0.000 0.432 10 L N -0.114 121.221 121.223 0.188 0.000 1.989 10 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 10 L C 2.580 179.607 176.870 0.262 0.000 1.071 10 L CA 1.895 56.924 54.840 0.316 0.000 0.749 10 L CB -0.670 41.603 42.059 0.357 0.000 0.890 10 L HN 0.083 nan 8.230 nan 0.000 0.431 11 K N -0.192 120.332 120.400 0.207 0.000 2.103 11 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 11 K C 2.318 179.051 176.600 0.223 0.000 1.048 11 K CA 1.529 57.937 56.287 0.202 0.000 0.930 11 K CB -0.466 32.132 32.500 0.162 0.000 0.716 11 K HN 0.680 nan 8.250 nan 0.000 0.444 12 S N 0.211 116.049 115.700 0.230 0.000 2.442 12 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 12 S C 1.590 176.405 174.600 0.358 0.000 1.007 12 S CA 1.159 59.531 58.200 0.287 0.000 0.965 12 S CB -0.324 63.078 63.200 0.337 0.000 0.773 12 S HN 0.110 nan 8.310 nan 0.000 0.504 13 V N -2.249 117.873 119.914 0.347 0.000 3.214 13 V HA 0.454 4.574 4.120 -0.000 0.000 0.330 13 V C 1.408 177.751 176.094 0.414 0.000 1.403 13 V CA -0.223 62.306 62.300 0.382 0.000 1.143 13 V CB -0.561 31.509 31.823 0.413 0.000 1.098 13 V HN 0.259 nan 8.190 nan 0.000 0.463 14 E N 0.863 121.260 120.200 0.329 0.000 2.118 14 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 14 E C 0.287 176.963 176.600 0.126 0.000 0.992 14 E CA 1.296 57.847 56.400 0.251 0.000 0.804 14 E CB 0.286 30.101 29.700 0.191 0.000 0.741 14 E HN 0.585 nan 8.360 nan 0.000 0.458 15 V N 1.894 121.874 119.914 0.111 0.000 2.407 15 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 15 V C -0.526 175.541 176.094 -0.045 0.000 1.018 15 V CA -0.412 61.908 62.300 0.034 0.000 0.842 15 V CB 1.503 33.357 31.823 0.053 0.000 0.996 15 V HN 0.081 nan 8.190 nan 0.000 0.426 16 L N 7.582 128.723 121.223 -0.136 0.000 2.341 16 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 16 L C -2.147 174.588 176.870 -0.225 0.000 1.005 16 L CA -1.575 53.051 54.840 -0.357 0.000 0.818 16 L CB 2.662 44.539 42.059 -0.304 0.000 1.259 16 L HN 0.455 nan 8.230 nan 0.000 0.418 17 P HA 0.372 nan 4.420 nan 0.000 0.279 17 P C -2.756 174.511 177.300 -0.054 0.000 1.252 17 P CA -1.636 61.422 63.100 -0.070 0.000 0.811 17 P CB 0.471 32.184 31.700 0.023 0.000 1.035 18 P HA 0.193 nan 4.420 nan 0.000 0.274 18 P C -0.058 177.261 177.300 0.031 0.000 1.256 18 P CA -0.319 62.783 63.100 0.003 0.000 0.795 18 P CB 0.712 32.414 31.700 0.005 0.000 1.038 19 L N 2.030 123.277 121.223 0.039 0.000 2.453 19 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 19 L C -1.025 175.872 176.870 0.045 0.000 1.182 19 L CA -1.354 53.519 54.840 0.055 0.000 0.858 19 L CB -0.275 41.814 42.059 0.050 0.000 1.120 19 L HN 0.286 nan 8.230 nan 0.000 0.474 20 P HA -0.186 nan 4.420 nan 0.000 0.216 20 P C 1.187 178.507 177.300 0.034 0.000 1.154 20 P CA 1.166 64.292 63.100 0.043 0.000 0.865 20 P CB 0.156 31.884 31.700 0.047 0.000 0.789 21 D N -1.906 118.514 120.400 0.033 0.000 2.144 21 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 21 D C 2.032 178.343 176.300 0.018 0.000 0.984 21 D CA 1.641 55.656 54.000 0.024 0.000 0.834 21 D CB -1.150 39.662 40.800 0.021 0.000 0.955 21 D HN 0.308 nan 8.370 nan 0.000 0.465 22 T N 0.217 114.782 114.554 0.017 0.000 2.684 22 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 22 T C 2.278 176.988 174.700 0.018 0.000 1.036 22 T CA 1.227 63.334 62.100 0.011 0.000 1.148 22 T CB -0.425 68.448 68.868 0.009 0.000 0.863 22 T HN 0.184 nan 8.240 nan 0.000 0.436 23 V N 1.512 121.439 119.914 0.022 0.000 2.287 23 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 23 V C 2.697 178.808 176.094 0.029 0.000 1.053 23 V CA 2.028 64.343 62.300 0.025 0.000 1.027 23 V CB -0.917 30.921 31.823 0.025 0.000 0.646 23 V HN 0.434 nan 8.190 nan 0.000 0.447 24 S N -0.526 115.191 115.700 0.028 0.000 2.368 24 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 24 S C 1.981 176.604 174.600 0.037 0.000 1.029 24 S CA 1.520 59.738 58.200 0.030 0.000 0.988 24 S CB -0.263 62.954 63.200 0.027 0.000 0.838 24 S HN 0.604 nan 8.310 nan 0.000 0.462 25 K N 0.523 120.944 120.400 0.034 0.000 2.103 25 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 25 K C 2.032 178.677 176.600 0.074 0.000 1.052 25 K CA 0.709 57.020 56.287 0.040 0.000 0.945 25 K CB -0.245 32.260 32.500 0.009 0.000 0.722 25 K HN 0.135 nan 8.250 nan 0.000 0.443 26 L N 1.407 122.669 121.223 0.064 0.000 2.072 26 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 26 L C 2.220 179.152 176.870 0.103 0.000 1.079 26 L CA 1.518 56.417 54.840 0.098 0.000 0.752 26 L CB -0.284 41.811 42.059 0.060 0.000 0.906 26 L HN 0.041 nan 8.230 nan 0.000 0.436 27 R N -0.031 120.507 120.500 0.064 0.000 2.096 27 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 27 R C 2.342 178.670 176.300 0.047 0.000 1.139 27 R CA 2.181 58.308 56.100 0.045 0.000 0.952 27 R CB -0.408 29.912 30.300 0.033 0.000 0.854 27 R HN 0.482 nan 8.270 nan 0.000 0.436 28 K N 0.125 120.564 120.400 0.064 0.000 2.002 28 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 28 K C 1.899 178.548 176.600 0.082 0.000 1.048 28 K CA 1.707 58.033 56.287 0.064 0.000 0.930 28 K CB -1.404 31.140 32.500 0.073 0.000 0.714 28 K HN 0.321 nan 8.250 nan 0.000 0.438 29 Y N 1.361 121.660 120.300 -0.002 0.000 2.128 29 Y HA -0.037 4.513 4.550 0.000 0.000 0.284 29 Y C 1.347 177.244 175.900 -0.005 0.000 1.154 29 Y CA 0.912 59.009 58.100 -0.004 0.000 1.149 29 Y CB -0.402 38.054 38.460 -0.006 0.000 0.976 29 Y HN 0.052 nan 8.280 nan 0.000 0.505 38 E N 3.575 123.882 120.200 0.178 0.000 2.199 38 E HA 0.704 5.054 4.350 -0.000 0.000 0.269 38 E C 0.227 176.886 176.600 0.099 0.000 0.899 38 E CA 0.153 56.622 56.400 0.116 0.000 0.772 38 E CB 2.091 31.849 29.700 0.097 0.000 1.155 38 E HN 1.482 nan 8.360 nan 0.000 0.408 42 V N 1.605 121.401 119.914 -0.197 0.000 2.407 42 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 42 V C 2.193 178.230 176.094 -0.094 0.000 1.055 42 V CA 2.364 64.604 62.300 -0.100 0.000 1.049 42 V CB -0.600 31.221 31.823 -0.003 0.000 0.662 42 V HN 0.385 nan 8.190 nan 0.000 0.455 43 A N -0.407 122.357 122.820 -0.093 0.000 1.902 43 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 43 A C 2.318 179.854 177.584 -0.080 0.000 1.181 43 A CA 1.862 53.849 52.037 -0.083 0.000 0.623 43 A CB -0.479 18.468 19.000 -0.088 0.000 0.818 43 A HN 0.615 nan 8.150 nan 0.000 0.443 44 E N -0.072 120.069 120.200 -0.098 0.000 2.077 44 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 44 E C 1.881 178.429 176.600 -0.087 0.000 0.989 44 E CA 1.448 57.794 56.400 -0.090 0.000 0.800 44 E CB -0.224 29.409 29.700 -0.111 0.000 0.746 44 E HN 0.661 nan 8.360 nan 0.000 0.452 45 I N 1.007 121.513 120.570 -0.107 0.000 2.202 45 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 45 I C 2.277 178.363 176.117 -0.052 0.000 1.091 45 I CA 0.608 61.861 61.300 -0.080 0.000 1.368 45 I CB -0.155 37.795 38.000 -0.084 0.000 1.058 45 I HN 0.218 nan 8.210 nan 0.000 0.410 46 I N 0.127 120.667 120.570 -0.051 0.000 2.439 46 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 46 I C 2.540 178.639 176.117 -0.030 0.000 1.139 46 I CA 1.303 62.581 61.300 -0.036 0.000 1.438 46 I CB -1.221 36.755 38.000 -0.040 0.000 1.085 46 I HN 0.130 nan 8.210 nan 0.000 0.427 47 S N 0.613 116.291 115.700 -0.037 0.000 2.423 47 S HA -0.073 4.396 4.470 -0.000 0.000 0.231 47 S C 1.904 176.487 174.600 -0.029 0.000 1.014 47 S CA 1.004 59.187 58.200 -0.028 0.000 0.965 47 S CB -0.048 63.135 63.200 -0.027 0.000 0.785 47 S HN 0.408 nan 8.310 nan 0.000 0.495 48 S N 0.858 116.535 115.700 -0.039 0.000 2.575 48 S HA 0.108 4.578 4.470 -0.000 0.000 0.215 48 S C 0.131 174.707 174.600 -0.040 0.000 0.966 48 S CA -0.184 57.985 58.200 -0.051 0.000 0.911 48 S CB 0.058 63.224 63.200 -0.057 0.000 0.780 48 S HN 0.358 nan 8.310 nan 0.000 0.514 49 D N 1.831 122.220 120.400 -0.018 0.000 2.427 49 D HA 0.282 4.922 4.640 -0.000 0.000 0.226 49 D C -2.144 174.168 176.300 0.021 0.000 1.076 49 D CA -2.281 51.720 54.000 0.002 0.000 0.849 49 D CB 1.719 42.521 40.800 0.003 0.000 1.052 49 D HN -0.040 nan 8.370 nan 0.000 0.515 50 P HA 0.002 nan 4.420 nan 0.000 0.221 50 P C 0.467 177.818 177.300 0.086 0.000 1.150 50 P CA 0.462 63.601 63.100 0.065 0.000 0.800 50 P CB 0.359 32.108 31.700 0.082 0.000 0.787 54 A N 1.994 124.930 122.820 0.194 0.000 1.855 54 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 54 A C 2.102 179.847 177.584 0.269 0.000 1.191 54 A CA 1.580 53.833 52.037 0.360 0.000 0.613 54 A CB -0.362 18.858 19.000 0.367 0.000 0.829 54 A HN 0.217 nan 8.150 nan 0.000 0.442 55 K N -0.109 120.342 120.400 0.085 0.000 2.097 55 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 55 K C 1.891 178.441 176.600 -0.083 0.000 1.050 55 K CA 1.075 57.319 56.287 -0.073 0.000 0.938 55 K CB -0.651 31.797 32.500 -0.087 0.000 0.718 55 K HN 0.568 nan 8.250 nan 0.000 0.442 56 L N 0.216 121.410 121.223 -0.048 0.000 2.109 56 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 56 L C 2.364 179.160 176.870 -0.124 0.000 1.086 56 L CA 0.642 55.433 54.840 -0.082 0.000 0.760 56 L CB -0.375 41.640 42.059 -0.073 0.000 0.910 56 L HN 0.061 nan 8.230 nan 0.000 0.437 57 L N -0.423 120.720 121.223 -0.132 0.000 2.141 57 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 57 L C 2.754 179.406 176.870 -0.363 0.000 1.094 57 L CA 1.094 55.731 54.840 -0.337 0.000 0.763 57 L CB -0.380 41.328 42.059 -0.585 0.000 0.908 57 L HN 0.380 nan 8.230 nan 0.000 0.437 58 Q N 0.117 119.849 119.800 -0.114 0.000 2.020 58 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 58 Q C 2.313 178.247 176.000 -0.110 0.000 0.982 58 Q CA 1.768 57.541 55.803 -0.050 0.000 0.838 58 Q CB -0.130 28.414 28.738 -0.324 0.000 0.899 58 Q HN 0.365 nan 8.270 nan 0.000 0.423 59 L N 0.811 121.964 121.223 -0.117 0.000 2.042 59 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 59 L C 2.262 179.170 176.870 0.064 0.000 1.076 59 L CA 2.294 57.123 54.840 -0.019 0.000 0.749 59 L CB -0.903 41.142 42.059 -0.023 0.000 0.893 59 L HN 0.289 nan 8.230 nan 0.000 0.432 60 A N -0.975 121.796 122.820 -0.081 0.000 1.969 60 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 60 A C 1.873 179.456 177.584 -0.002 0.000 1.169 60 A CA 1.602 53.552 52.037 -0.146 0.000 0.635 60 A CB -0.612 18.252 19.000 -0.227 0.000 0.810 60 A HN 0.621 nan 8.150 nan 0.000 0.445 61 N N 0.589 119.277 118.700 -0.019 0.000 2.314 61 N HA 0.012 4.752 4.740 -0.000 0.000 0.200 61 N C 0.324 175.903 175.510 0.114 0.000 1.135 61 N CA 0.656 53.728 53.050 0.036 0.000 0.835 61 N CB 0.121 38.581 38.487 -0.045 0.000 0.989 61 N HN 0.576 nan 8.380 nan 0.000 0.478 62 S N 0.483 116.282 115.700 0.166 0.000 2.592 62 S HA 0.299 4.769 4.470 -0.000 0.000 0.271 62 S C -1.689 173.019 174.600 0.179 0.000 1.326 62 S CA -1.026 57.270 58.200 0.160 0.000 1.024 62 S CB 1.862 65.145 63.200 0.137 0.000 0.921 62 S HN -0.153 nan 8.310 nan 0.000 0.527 63 P HA -0.102 nan 4.420 nan 0.000 0.219 63 P C 1.068 178.388 177.300 0.033 0.000 1.146 63 P CA 0.886 64.021 63.100 0.060 0.000 0.808 63 P CB -0.206 31.518 31.700 0.040 0.000 0.779 64 Y N -0.932 119.296 120.300 -0.120 0.000 2.298 64 Y HA -0.253 4.297 4.550 -0.000 0.000 0.287 64 Y C 1.387 177.039 175.900 -0.412 0.000 1.164 64 Y CA 1.722 59.640 58.100 -0.303 0.000 1.229 64 Y CB -0.595 37.601 38.460 -0.440 0.000 0.977 64 Y HN 0.010 nan 8.280 nan 0.000 0.538 65 Y N -1.144 119.187 120.300 0.053 0.000 2.458 65 Y HA 0.306 4.856 4.550 -0.000 0.000 0.254 65 Y C 1.881 177.770 175.900 -0.017 0.000 1.120 65 Y CA 0.170 58.299 58.100 0.049 0.000 1.282 65 Y CB 0.102 38.683 38.460 0.202 0.000 1.109 65 Y HN 0.056 nan 8.280 nan 0.000 0.526 66 G N 0.419 109.212 108.800 -0.012 0.000 2.249 66 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.273 66 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.273 66 G C -0.079 174.463 174.900 -0.597 0.000 1.036 66 G CA 0.441 45.377 45.100 -0.273 0.000 0.824 66 G HN 0.381 nan 8.290 nan 0.000 0.504 67 F N 0.548 120.531 119.950 0.055 0.000 2.790 67 F HA 0.278 4.804 4.527 -0.000 0.000 0.371 67 F C 1.159 176.971 175.800 0.020 0.000 1.293 67 F CA -0.402 57.612 58.000 0.024 0.000 1.205 67 F CB 0.458 39.461 39.000 0.006 0.000 1.047 67 F HN 0.025 nan 8.300 nan 0.000 0.510 68 T N 1.664 116.287 114.554 0.114 0.000 2.822 68 T HA 0.064 4.414 4.350 -0.000 0.000 0.288 68 T C 0.966 175.718 174.700 0.087 0.000 0.991 68 T CA 0.361 62.518 62.100 0.095 0.000 1.176 68 T CB 0.089 68.996 68.868 0.066 0.000 0.951 68 T HN 0.478 nan 8.240 nan 0.000 0.526 69 R N 1.238 121.788 120.500 0.082 0.000 3.963 69 R HA -0.186 4.154 4.340 -0.000 0.000 0.394 69 R C 0.781 177.116 176.300 0.057 0.000 1.131 69 R CA 1.406 57.551 56.100 0.074 0.000 1.059 69 R CB -1.420 28.933 30.300 0.088 0.000 1.614 69 R HN 0.729 nan 8.270 nan 0.000 0.546 70 E N -0.027 120.212 120.200 0.065 0.000 2.473 70 E HA 0.144 4.493 4.350 -0.000 0.000 0.204 70 E C 0.096 176.698 176.600 0.003 0.000 0.994 70 E CA -0.007 56.431 56.400 0.063 0.000 0.945 70 E CB 0.556 30.347 29.700 0.151 0.000 0.990 70 E HN 0.136 nan 8.360 nan 0.000 0.493 71 I N 1.911 122.455 120.570 -0.043 0.000 2.321 71 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 71 I C 0.871 176.896 176.117 -0.155 0.000 0.998 71 I CA 0.139 61.368 61.300 -0.119 0.000 1.227 71 I CB 0.977 38.883 38.000 -0.158 0.000 1.368 71 I HN -0.034 nan 8.210 nan 0.000 0.466 72 T N -0.264 114.219 114.554 -0.119 0.000 3.041 72 T HA 0.111 4.461 4.350 -0.000 0.000 0.276 72 T C 0.655 175.313 174.700 -0.069 0.000 0.948 72 T CA -0.095 61.951 62.100 -0.090 0.000 0.885 72 T CB 0.270 69.118 68.868 -0.033 0.000 1.175 72 T HN 0.593 nan 8.240 nan 0.000 0.529 73 T N -0.472 114.028 114.554 -0.089 0.000 2.924 73 T HA 0.645 4.995 4.350 -0.000 0.000 0.291 73 T C 0.934 175.566 174.700 -0.114 0.000 1.045 73 T CA -1.000 61.053 62.100 -0.078 0.000 1.015 73 T CB 1.235 70.052 68.868 -0.086 0.000 1.103 73 T HN -0.163 nan 8.240 nan 0.000 0.496 74 I N 1.640 122.150 120.570 -0.100 0.000 2.315 74 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 74 I C 2.252 178.284 176.117 -0.142 0.000 1.117 74 I CA 0.975 62.210 61.300 -0.108 0.000 1.404 74 I CB -1.580 36.374 38.000 -0.076 0.000 1.071 74 I HN 0.670 nan 8.210 nan 0.000 0.419 75 N N 1.079 119.668 118.700 -0.184 0.000 2.069 75 N HA -0.214 4.525 4.740 -0.000 0.000 0.191 75 N C 1.861 177.260 175.510 -0.184 0.000 1.031 75 N CA 1.255 54.184 53.050 -0.202 0.000 0.852 75 N CB -0.358 37.955 38.487 -0.289 0.000 1.018 75 N HN 0.469 nan 8.380 nan 0.000 0.423 76 Q N 0.032 119.719 119.800 -0.187 0.000 2.096 76 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 76 Q C 2.055 177.929 176.000 -0.210 0.000 0.982 76 Q CA 1.117 56.802 55.803 -0.196 0.000 0.850 76 Q CB -0.049 28.578 28.738 -0.186 0.000 0.901 76 Q HN 0.153 nan 8.270 nan 0.000 0.422 77 V N 0.847 120.647 119.914 -0.190 0.000 2.343 77 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 77 V C 2.069 178.053 176.094 -0.184 0.000 1.051 77 V CA 1.690 63.873 62.300 -0.195 0.000 1.036 77 V CB -0.434 31.291 31.823 -0.163 0.000 0.654 77 V HN 0.362 nan 8.190 nan 0.000 0.451 78 I N -0.417 120.062 120.570 -0.152 0.000 2.252 78 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 78 I C 2.554 178.591 176.117 -0.133 0.000 1.102 78 I CA 1.666 62.891 61.300 -0.125 0.000 1.385 78 I CB -0.761 37.179 38.000 -0.101 0.000 1.064 78 I HN 0.280 nan 8.210 nan 0.000 0.414 79 T N 1.356 115.819 114.554 -0.151 0.000 2.665 79 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 79 T C 1.831 176.423 174.700 -0.181 0.000 1.035 79 T CA 1.662 63.669 62.100 -0.155 0.000 1.151 79 T CB -0.297 68.466 68.868 -0.174 0.000 0.862 79 T HN 0.154 nan 8.240 nan 0.000 0.438 80 L N 0.345 121.423 121.223 -0.242 0.000 2.049 80 L HA 0.214 4.554 4.340 -0.000 0.000 0.203 80 L C 2.142 178.831 176.870 -0.302 0.000 1.074 80 L CA 1.488 56.149 54.840 -0.299 0.000 0.749 80 L CB -0.509 41.311 42.059 -0.399 0.000 0.907 80 L HN 0.232 nan 8.230 nan 0.000 0.439 81 L N -0.522 120.516 121.223 -0.308 0.000 2.156 81 L HA 0.203 4.543 4.340 -0.000 0.000 0.208 81 L C 1.061 177.867 176.870 -0.106 0.000 1.095 81 L CA 0.418 55.103 54.840 -0.258 0.000 0.770 81 L CB -1.084 40.846 42.059 -0.216 0.000 0.914 81 L HN 0.487 nan 8.230 nan 0.000 0.439 82 G N -0.781 107.963 108.800 -0.094 0.000 2.731 82 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 82 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 82 G C 0.278 175.156 174.900 -0.037 0.000 1.395 82 G CA -0.390 44.681 45.100 -0.050 0.000 0.870 82 G HN -0.162 nan 8.290 nan 0.000 0.591 83 V N 2.354 122.254 119.914 -0.023 0.000 2.515 83 V HA -0.036 4.084 4.120 -0.000 0.000 0.250 83 V C 3.129 179.223 176.094 -0.000 0.000 1.058 83 V CA 3.240 65.535 62.300 -0.008 0.000 1.064 83 V CB -1.041 30.787 31.823 0.008 0.000 0.675 83 V HN 1.464 nan 8.190 nan 0.000 0.461 84 G N 0.306 109.107 108.800 0.001 0.000 2.446 84 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 84 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 84 G C 1.451 176.356 174.900 0.007 0.000 1.168 84 G CA 1.006 46.110 45.100 0.006 0.000 0.771 84 G HN 0.510 nan 8.290 nan 0.000 0.551 85 N N 0.566 119.271 118.700 0.008 0.000 2.166 85 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 85 N C 2.251 177.758 175.510 -0.005 0.000 1.019 85 N CA 0.751 53.807 53.050 0.009 0.000 0.856 85 N CB -0.218 38.281 38.487 0.020 0.000 0.993 85 N HN 0.364 nan 8.380 nan 0.000 0.426 86 I N 0.776 121.337 120.570 -0.014 0.000 2.252 86 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 86 I C 2.005 178.119 176.117 -0.005 0.000 1.102 86 I CA 0.748 62.038 61.300 -0.018 0.000 1.385 86 I CB -0.126 37.858 38.000 -0.027 0.000 1.064 86 I HN 0.032 nan 8.210 nan 0.000 0.414 87 I N 0.860 121.432 120.570 0.004 0.000 2.179 87 I HA -0.320 3.849 4.170 -0.000 0.000 0.242 87 I C 2.179 178.299 176.117 0.005 0.000 1.088 87 I CA 1.386 62.693 61.300 0.011 0.000 1.357 87 I CB -0.531 37.479 38.000 0.016 0.000 1.051 87 I HN 0.290 nan 8.210 nan 0.000 0.409 88 N N 0.910 119.611 118.700 0.003 0.000 2.149 88 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 88 N C 1.844 177.351 175.510 -0.004 0.000 1.019 88 N CA 1.422 54.472 53.050 0.000 0.000 0.857 88 N CB -0.345 38.143 38.487 0.001 0.000 0.997 88 N HN 0.372 nan 8.380 nan 0.000 0.426 89 I N 0.259 120.824 120.570 -0.009 0.000 2.286 89 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 89 I C 0.963 177.073 176.117 -0.012 0.000 1.104 89 I CA 0.367 61.657 61.300 -0.016 0.000 1.397 89 I CB -0.099 37.886 38.000 -0.026 0.000 1.072 89 I HN -0.148 nan 8.210 nan 0.000 0.417 99 F N 4.048 124.019 119.950 0.034 0.000 2.506 99 F HA 0.284 4.811 4.527 -0.000 0.000 0.371 99 F C -0.059 175.760 175.800 0.031 0.000 1.078 99 F CA 0.040 58.066 58.000 0.042 0.000 1.195 99 F CB 0.502 39.541 39.000 0.065 0.000 1.099 99 F HN -0.288 nan 8.300 nan 0.000 0.548 100 K N 8.308 128.469 120.400 -0.398 0.000 2.213 100 K HA 0.363 4.683 4.320 -0.000 0.000 0.270 100 K C -0.591 175.886 176.600 -0.204 0.000 1.002 100 K CA -0.393 55.774 56.287 -0.201 0.000 0.868 100 K CB 1.742 34.114 32.500 -0.213 0.000 1.093 100 K HN 0.627 nan 8.250 nan 0.000 0.454 101 I N 2.889 123.496 120.570 0.061 0.000 2.287 101 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 101 I C -0.237 175.909 176.117 0.049 0.000 1.069 101 I CA -0.011 61.370 61.300 0.136 0.000 1.237 101 I CB 0.377 38.509 38.000 0.221 0.000 1.418 101 I HN 0.411 nan 8.210 nan 0.000 0.481 102 D N 5.436 125.831 120.400 -0.009 0.000 2.369 102 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 102 D C -0.045 176.221 176.300 -0.058 0.000 1.326 102 D CA -0.397 53.586 54.000 -0.028 0.000 0.933 102 D CB 1.733 42.506 40.800 -0.045 0.000 1.516 102 D HN 0.221 nan 8.370 nan 0.000 0.557 103 V N 1.918 121.781 119.914 -0.086 0.000 3.342 103 V HA 0.199 4.319 4.120 -0.000 0.000 0.322 103 V C 1.664 177.756 176.094 -0.003 0.000 1.370 103 V CA 0.695 62.915 62.300 -0.134 0.000 1.170 103 V CB -0.340 31.179 31.823 -0.507 0.000 1.101 103 V HN 0.453 nan 8.190 nan 0.000 0.442 104 S N 1.177 116.886 115.700 0.015 0.000 2.419 104 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 104 S C -0.129 174.518 174.600 0.077 0.000 1.016 104 S CA 1.345 59.570 58.200 0.043 0.000 0.974 104 S CB -1.668 61.544 63.200 0.019 0.000 0.786 104 S HN 0.593 nan 8.310 nan 0.000 0.492 105 P HA -0.035 nan 4.420 nan 0.000 0.222 105 P C 0.406 177.799 177.300 0.154 0.000 1.147 105 P CA 0.937 64.091 63.100 0.090 0.000 0.790 105 P CB -0.277 31.419 31.700 -0.007 0.000 0.780 106 Y N -1.028 119.379 120.300 0.180 0.000 2.471 106 Y HA 0.329 4.878 4.550 -0.000 0.000 0.286 106 Y C 1.755 177.795 175.900 0.234 0.000 1.188 106 Y CA 0.536 58.789 58.100 0.256 0.000 1.286 106 Y CB -0.705 37.901 38.460 0.242 0.000 1.072 106 Y HN -0.011 nan 8.280 nan 0.000 0.517 107 G N 0.677 109.610 108.800 0.221 0.000 2.176 107 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 107 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 107 G C -0.270 174.711 174.900 0.135 0.000 1.024 107 G CA 0.068 45.262 45.100 0.156 0.000 0.755 107 G HN 0.290 nan 8.290 nan 0.000 0.507 108 L N -0.139 121.140 121.223 0.094 0.000 2.334 108 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 108 L C 0.460 177.346 176.870 0.027 0.000 1.013 108 L CA -1.192 53.660 54.840 0.021 0.000 0.816 108 L CB 1.613 43.618 42.059 -0.090 0.000 1.278 108 L HN 0.180 nan 8.230 nan 0.000 0.431 109 N N 0.728 119.455 118.700 0.044 0.000 2.430 109 N HA 0.054 4.793 4.740 -0.000 0.000 0.265 109 N C 0.530 176.092 175.510 0.087 0.000 1.100 109 N CA -0.004 53.079 53.050 0.056 0.000 0.961 109 N CB 1.599 40.120 38.487 0.056 0.000 1.075 109 N HN 0.593 nan 8.380 nan 0.000 0.478 110 T N 2.473 117.072 114.554 0.075 0.000 2.708 110 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 110 T C 1.871 176.671 174.700 0.166 0.000 1.037 110 T CA 1.453 63.621 62.100 0.114 0.000 1.146 110 T CB -0.020 68.892 68.868 0.073 0.000 0.865 110 T HN 0.496 nan 8.240 nan 0.000 0.435 111 Q N 0.834 120.699 119.800 0.109 0.000 2.061 111 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 111 Q C 2.340 178.394 176.000 0.090 0.000 0.984 111 Q CA 1.662 57.519 55.803 0.090 0.000 0.846 111 Q CB -0.821 27.954 28.738 0.061 0.000 0.902 111 Q HN 0.791 nan 8.270 nan 0.000 0.421 112 N N -0.513 118.244 118.700 0.095 0.000 2.120 112 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 112 N C 1.448 177.022 175.510 0.107 0.000 1.024 112 N CA 1.373 54.473 53.050 0.084 0.000 0.852 112 N CB -0.299 38.232 38.487 0.074 0.000 1.003 112 N HN 0.384 nan 8.380 nan 0.000 0.424 113 F N 1.020 120.968 119.950 -0.004 0.000 2.095 113 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 113 F C 1.701 177.500 175.800 -0.002 0.000 1.104 113 F CA 1.386 59.378 58.000 -0.014 0.000 1.232 113 F CB -0.319 38.662 39.000 -0.031 0.000 0.987 113 F HN 0.065 nan 8.300 nan 0.000 0.475 114 L N 0.270 121.499 121.223 0.009 0.000 2.056 114 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 114 L C 2.616 179.416 176.870 -0.116 0.000 1.078 114 L CA 1.781 56.564 54.840 -0.095 0.000 0.749 114 L CB -0.868 41.223 42.059 0.054 0.000 0.901 114 L HN 0.125 nan 8.230 nan 0.000 0.433 115 K N 0.002 120.375 120.400 -0.046 0.000 2.044 115 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 115 K C 1.965 178.528 176.600 -0.061 0.000 1.049 115 K CA 2.126 58.392 56.287 -0.035 0.000 0.927 115 K CB -0.120 32.382 32.500 0.003 0.000 0.713 115 K HN 0.242 nan 8.250 nan 0.000 0.443 116 T N 0.515 115.022 114.554 -0.078 0.000 2.867 116 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 116 T C 2.060 176.661 174.700 -0.165 0.000 1.057 116 T CA 1.218 63.286 62.100 -0.054 0.000 1.136 116 T CB -0.467 68.391 68.868 -0.016 0.000 0.874 116 T HN 0.353 nan 8.240 nan 0.000 0.466 117 C N 1.743 120.856 119.300 -0.313 0.000 2.413 117 C HA -0.100 4.360 4.460 -0.000 0.000 0.276 117 C C 2.826 177.683 174.990 -0.223 0.000 1.248 117 C CA 0.945 59.766 59.018 -0.328 0.000 1.742 117 C CB -1.277 26.227 27.740 -0.393 0.000 2.017 117 C HN 0.641 nan 8.230 nan 0.000 0.481 118 N N 0.684 119.288 118.700 -0.161 0.000 2.188 118 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 118 N C 1.642 177.084 175.510 -0.114 0.000 1.018 118 N CA 1.421 54.403 53.050 -0.113 0.000 0.858 118 N CB -0.262 38.182 38.487 -0.071 0.000 0.989 118 N HN 0.570 nan 8.380 nan 0.000 0.426 119 E N 0.047 120.183 120.200 -0.106 0.000 2.077 119 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 119 E C 1.690 178.079 176.600 -0.352 0.000 0.989 119 E CA 0.977 57.330 56.400 -0.080 0.000 0.800 119 E CB -0.128 29.624 29.700 0.087 0.000 0.746 119 E HN 0.553 nan 8.360 nan 0.000 0.452 120 E N 0.803 120.588 120.200 -0.692 0.000 2.031 120 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 120 E C 2.124 178.480 176.600 -0.407 0.000 0.994 120 E CA 1.015 56.740 56.400 -1.124 0.000 0.800 120 E CB -0.092 29.124 29.700 -0.807 0.000 0.752 120 E HN 0.211 nan 8.360 nan 0.000 0.447 121 A N 0.333 123.014 122.820 -0.232 0.000 1.892 121 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 121 A C 2.418 179.964 177.584 -0.064 0.000 1.188 121 A CA 2.456 54.429 52.037 -0.106 0.000 0.631 121 A CB -1.232 17.717 19.000 -0.085 0.000 0.822 121 A HN 0.399 nan 8.150 nan 0.000 0.447 122 T N -0.862 113.655 114.554 -0.062 0.000 2.746 122 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 122 T C 1.615 176.341 174.700 0.042 0.000 1.039 122 T CA 1.528 63.622 62.100 -0.010 0.000 1.142 122 T CB -0.418 68.453 68.868 0.004 0.000 0.866 122 T HN 0.535 nan 8.240 nan 0.000 0.444 123 F N 1.865 121.758 119.950 -0.094 0.000 2.134 123 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 123 F C 1.931 177.792 175.800 0.100 0.000 1.097 123 F CA 0.858 58.865 58.000 0.010 0.000 1.264 123 F CB -0.540 38.469 39.000 0.014 0.000 1.001 123 F HN 0.065 nan 8.300 nan 0.000 0.479 124 I N 0.677 121.188 120.570 -0.099 0.000 2.151 124 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 124 I C 2.752 178.784 176.117 -0.142 0.000 1.080 124 I CA 1.474 62.715 61.300 -0.099 0.000 1.339 124 I CB -1.042 36.991 38.000 0.055 0.000 1.039 124 I HN 0.311 nan 8.210 nan 0.000 0.409 125 A N 0.642 123.401 122.820 -0.102 0.000 1.898 125 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 125 A C 2.095 179.619 177.584 -0.100 0.000 1.181 125 A CA 2.128 54.105 52.037 -0.100 0.000 0.620 125 A CB -0.776 18.193 19.000 -0.052 0.000 0.819 125 A HN 0.462 nan 8.150 nan 0.000 0.442 126 N N -1.053 117.597 118.700 -0.082 0.000 2.069 126 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 126 N C 1.477 176.961 175.510 -0.043 0.000 1.031 126 N CA 1.905 54.928 53.050 -0.045 0.000 0.852 126 N CB -0.527 37.966 38.487 0.011 0.000 1.018 126 N HN 0.623 nan 8.380 nan 0.000 0.423 127 W N 0.833 121.875 121.300 -0.430 0.000 2.333 127 W HA -0.003 4.657 4.660 -0.000 0.000 0.316 127 W C 1.498 177.883 176.519 -0.224 0.000 1.215 127 W CA 1.416 58.508 57.345 -0.422 0.000 1.278 127 W CB -0.480 28.486 29.460 -0.823 0.000 1.154 127 W HN 0.128 nan 8.180 nan 0.000 0.486 128 L N 0.270 121.325 121.223 -0.280 0.000 2.817 128 L HA 0.112 4.452 4.340 -0.000 0.000 0.248 128 L C 1.851 178.552 176.870 -0.280 0.000 1.133 128 L CA 0.656 55.241 54.840 -0.425 0.000 0.935 128 L CB -0.655 41.065 42.059 -0.566 0.000 1.266 128 L HN 0.092 nan 8.230 nan 0.000 0.535 129 N N -0.420 118.155 118.700 -0.210 0.000 2.364 129 N HA -0.204 4.536 4.740 -0.000 0.000 0.183 129 N C 1.197 176.619 175.510 -0.146 0.000 1.022 129 N CA 1.425 54.357 53.050 -0.197 0.000 0.883 129 N CB 0.142 38.544 38.487 -0.142 0.000 0.965 129 N HN 0.191 nan 8.380 nan 0.000 0.438 130 D N 0.235 120.564 120.400 -0.118 0.000 2.290 130 D HA -0.112 4.528 4.640 -0.000 0.000 0.224 130 D C 1.546 177.782 176.300 -0.105 0.000 0.967 130 D CA 0.637 54.584 54.000 -0.089 0.000 0.893 130 D CB -0.316 40.452 40.800 -0.055 0.000 1.037 130 D HN 0.471 nan 8.370 nan 0.000 0.477 131 E N 0.236 120.358 120.200 -0.129 0.000 2.058 131 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 131 E C -0.074 176.427 176.600 -0.164 0.000 0.997 131 E CA 1.043 57.360 56.400 -0.138 0.000 0.801 131 E CB 0.389 29.989 29.700 -0.166 0.000 0.746 131 E HN -0.052 nan 8.360 nan 0.000 0.450 132 D N -0.913 119.361 120.400 -0.211 0.000 2.445 132 D HA 0.067 4.706 4.640 -0.000 0.000 0.236 132 D C -0.062 176.099 176.300 -0.231 0.000 1.315 132 D CA -0.184 53.694 54.000 -0.203 0.000 0.924 132 D CB 0.587 41.255 40.800 -0.220 0.000 1.447 132 D HN 0.002 nan 8.370 nan 0.000 0.532 133 K N 1.757 122.031 120.400 -0.210 0.000 2.057 133 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 133 K C 1.538 177.929 176.600 -0.348 0.000 1.049 133 K CA 0.969 57.077 56.287 -0.298 0.000 0.931 133 K CB 0.364 32.760 32.500 -0.174 0.000 0.714 133 K HN 0.147 nan 8.250 nan 0.000 0.440 134 K N 0.396 120.705 120.400 -0.151 0.000 2.097 134 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 134 K C 2.070 178.623 176.600 -0.078 0.000 1.049 134 K CA 1.141 57.397 56.287 -0.053 0.000 0.933 134 K CB -0.144 32.340 32.500 -0.026 0.000 0.717 134 K HN 0.093 nan 8.250 nan 0.000 0.442 135 L N 1.147 122.296 121.223 -0.125 0.000 2.056 135 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 135 L C 2.271 179.064 176.870 -0.129 0.000 1.078 135 L CA 1.942 56.719 54.840 -0.104 0.000 0.749 135 L CB -0.691 41.297 42.059 -0.118 0.000 0.901 135 L HN 0.186 nan 8.230 nan 0.000 0.433 136 S N -1.535 114.020 115.700 -0.242 0.000 2.370 136 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 136 S C 2.042 176.551 174.600 -0.153 0.000 1.033 136 S CA 1.311 59.363 58.200 -0.246 0.000 1.011 136 S CB -0.997 61.997 63.200 -0.344 0.000 0.852 136 S HN 0.604 nan 8.310 nan 0.000 0.457 137 H N 1.115 120.153 119.070 -0.054 0.000 2.421 137 H HA 0.090 4.646 4.556 -0.000 0.000 0.298 137 H C 2.161 177.470 175.328 -0.031 0.000 1.087 137 H CA 1.428 57.448 56.048 -0.046 0.000 1.330 137 H CB -0.637 29.094 29.762 -0.053 0.000 1.388 137 H HN 0.455 nan 8.280 nan 0.000 0.526 138 L N 0.190 121.462 121.223 0.082 0.000 2.131 138 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 138 L C 2.152 179.055 176.870 0.056 0.000 1.087 138 L CA 1.085 55.958 54.840 0.055 0.000 0.767 138 L CB -0.583 41.499 42.059 0.038 0.000 0.917 138 L HN 0.075 nan 8.230 nan 0.000 0.441 139 L N -1.325 119.925 121.223 0.046 0.000 2.109 139 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 139 L C 2.338 179.250 176.870 0.070 0.000 1.086 139 L CA 1.373 56.254 54.840 0.069 0.000 0.760 139 L CB -0.440 41.663 42.059 0.074 0.000 0.910 139 L HN 0.099 nan 8.230 nan 0.000 0.437 140 V N 0.783 120.727 119.914 0.051 0.000 2.255 140 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 140 V C -0.085 176.034 176.094 0.043 0.000 1.051 140 V CA 2.339 64.662 62.300 0.038 0.000 1.018 140 V CB -1.872 29.968 31.823 0.027 0.000 0.641 140 V HN 0.359 nan 8.190 nan 0.000 0.445 141 P HA -0.119 nan 4.420 nan 0.000 0.216 141 P C 1.837 179.192 177.300 0.091 0.000 1.150 141 P CA 1.566 64.707 63.100 0.068 0.000 0.837 141 P CB -0.261 31.478 31.700 0.065 0.000 0.786 142 C N -0.643 118.710 119.300 0.089 0.000 2.413 142 C HA 0.048 4.508 4.460 -0.000 0.000 0.276 142 C C 1.923 176.963 174.990 0.083 0.000 1.236 142 C CA 0.656 59.730 59.018 0.093 0.000 1.735 142 C CB -1.725 26.073 27.740 0.096 0.000 2.031 142 C HN 0.240 nan 8.230 nan 0.000 0.474 146 L N 1.185 122.447 121.223 0.065 0.000 2.012 146 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 146 L C 2.653 179.561 176.870 0.062 0.000 1.073 146 L CA 1.978 56.864 54.840 0.077 0.000 0.748 146 L CB -0.458 41.654 42.059 0.087 0.000 0.891 146 L HN 0.146 nan 8.230 nan 0.000 0.431 147 R N -0.605 119.936 120.500 0.067 0.000 2.115 147 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 147 R C 2.142 178.519 176.300 0.128 0.000 1.111 147 R CA 1.205 57.379 56.100 0.122 0.000 0.976 147 R CB -1.237 29.109 30.300 0.076 0.000 0.870 147 R HN 0.364 nan 8.270 nan 0.000 0.445 148 L N 0.940 122.215 121.223 0.086 0.000 2.191 148 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 148 L C 2.024 178.896 176.870 0.003 0.000 1.103 148 L CA 1.809 56.702 54.840 0.088 0.000 0.769 148 L CB -0.921 41.201 42.059 0.105 0.000 0.908 148 L HN 0.195 nan 8.230 nan 0.000 0.438 149 G N 0.678 109.412 108.800 -0.109 0.000 2.491 149 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 149 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 149 G C 1.536 176.100 174.900 -0.560 0.000 1.180 149 G CA 1.408 46.318 45.100 -0.317 0.000 0.774 149 G HN 0.685 nan 8.290 nan 0.000 0.562 150 I N -1.182 118.956 120.570 -0.721 0.000 2.676 150 I HA 0.029 4.199 4.170 -0.000 0.000 0.259 150 I C 2.328 178.218 176.117 -0.378 0.000 1.194 150 I CA 0.487 61.312 61.300 -0.790 0.000 1.473 150 I CB -0.276 36.970 38.000 -1.257 0.000 1.096 150 I HN 0.021 nan 8.210 nan 0.000 0.443 151 V N 1.925 121.724 119.914 -0.191 0.000 2.307 151 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 151 V C 2.574 178.754 176.094 0.142 0.000 1.045 151 V CA 2.166 64.471 62.300 0.008 0.000 1.024 151 V CB -0.511 31.414 31.823 0.170 0.000 0.651 151 V HN 0.425 nan 8.190 nan 0.000 0.449 152 I N -1.104 119.594 120.570 0.213 0.000 2.226 152 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 152 I C 2.340 178.624 176.117 0.280 0.000 1.100 152 I CA 1.578 63.069 61.300 0.319 0.000 1.374 152 I CB -0.377 37.829 38.000 0.342 0.000 1.057 152 I HN 0.195 nan 8.210 nan 0.000 0.413 153 F N 0.955 120.877 119.950 -0.048 0.000 2.146 153 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 153 F C 2.843 178.604 175.800 -0.064 0.000 1.096 153 F CA 1.094 59.058 58.000 -0.060 0.000 1.275 153 F CB -1.176 37.831 39.000 0.012 0.000 1.008 153 F HN -0.027 nan 8.300 nan 0.000 0.480 154 S N -0.015 115.778 115.700 0.154 0.000 2.359 154 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 154 S C 1.881 176.407 174.600 -0.124 0.000 1.035 154 S CA 1.577 59.786 58.200 0.016 0.000 1.018 154 S CB -0.710 62.512 63.200 0.036 0.000 0.876 154 S HN 0.451 nan 8.310 nan 0.000 0.448 155 N N 0.725 119.315 118.700 -0.185 0.000 2.094 155 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 155 N C 1.484 176.863 175.510 -0.218 0.000 1.023 155 N CA 1.470 54.305 53.050 -0.359 0.000 0.857 155 N CB -0.409 37.589 38.487 -0.815 0.000 1.013 155 N HN 0.351 nan 8.380 nan 0.000 0.426 156 F N 0.553 120.346 119.950 -0.262 0.000 2.186 156 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 156 F C 1.825 177.456 175.800 -0.282 0.000 1.090 156 F CA 1.034 58.880 58.000 -0.257 0.000 1.307 156 F CB -0.181 38.641 39.000 -0.296 0.000 1.019 156 F HN 0.074 nan 8.300 nan 0.000 0.489 157 L N -0.360 120.715 121.223 -0.246 0.000 2.056 157 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 157 L C 2.402 179.066 176.870 -0.342 0.000 1.078 157 L CA 1.265 55.897 54.840 -0.348 0.000 0.749 157 L CB -0.620 41.176 42.059 -0.439 0.000 0.901 157 L HN 0.137 nan 8.230 nan 0.000 0.433 158 I N -0.827 119.556 120.570 -0.312 0.000 2.179 158 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 158 I C 2.631 178.474 176.117 -0.457 0.000 1.088 158 I CA 0.965 62.072 61.300 -0.322 0.000 1.357 158 I CB -0.321 37.524 38.000 -0.259 0.000 1.051 158 I HN 0.319 nan 8.210 nan 0.000 0.409 159 Q N 0.468 120.013 119.800 -0.426 0.000 2.181 159 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 159 Q C 1.189 176.888 176.000 -0.501 0.000 0.980 159 Q CA 1.210 56.756 55.803 -0.428 0.000 0.862 159 Q CB -0.483 28.054 28.738 -0.335 0.000 0.905 159 Q HN 0.566 nan 8.270 nan 0.000 0.429 160 N N -0.023 118.371 118.700 -0.510 0.000 2.238 160 N HA -0.006 4.734 4.740 -0.000 0.000 0.222 160 N C -0.638 174.788 175.510 -0.140 0.000 1.133 160 N CA -0.047 52.800 53.050 -0.337 0.000 0.854 160 N CB 0.354 38.534 38.487 -0.512 0.000 1.041 160 N HN 0.314 nan 8.380 nan 0.000 0.510 161 H N -1.205 117.766 119.070 -0.165 0.000 2.820 161 H HA -0.124 4.432 4.556 -0.000 0.000 0.295 161 H C 0.185 175.471 175.328 -0.071 0.000 1.187 161 H CA 0.686 56.672 56.048 -0.103 0.000 1.144 161 H CB -1.663 28.052 29.762 -0.078 0.000 1.354 161 H HN 0.092 nan 8.280 nan 0.000 0.395 162 K N 0.467 120.837 120.400 -0.050 0.000 2.413 162 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 162 K C 1.364 177.897 176.600 -0.111 0.000 1.041 162 K CA 0.647 56.936 56.287 0.003 0.000 1.082 162 K CB 0.570 33.117 32.500 0.078 0.000 0.871 162 K HN 0.608 nan 8.250 nan 0.000 0.535 163 D N 0.774 121.092 120.400 -0.135 0.000 2.183 163 D HA -0.163 4.476 4.640 -0.000 0.000 0.203 163 D C 1.333 177.595 176.300 -0.064 0.000 0.969 163 D CA 0.941 54.854 54.000 -0.144 0.000 0.842 163 D CB 0.072 40.787 40.800 -0.143 0.000 0.957 163 D HN 0.254 nan 8.370 nan 0.000 0.484 164 K N 0.637 121.018 120.400 -0.030 0.000 2.103 164 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 164 K C 1.733 178.341 176.600 0.013 0.000 1.052 164 K CA 1.566 57.852 56.287 -0.002 0.000 0.945 164 K CB 0.018 32.527 32.500 0.016 0.000 0.722 164 K HN 0.106 nan 8.250 nan 0.000 0.443 165 D N 0.568 120.993 120.400 0.043 0.000 2.097 165 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 165 D C 1.584 177.887 176.300 0.004 0.000 0.989 165 D CA 0.962 55.054 54.000 0.154 0.000 0.827 165 D CB -0.242 40.781 40.800 0.371 0.000 0.966 165 D HN 0.068 nan 8.370 nan 0.000 0.456 166 F N 1.024 120.562 119.950 -0.686 0.000 2.069 166 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 166 F C 2.001 177.566 175.800 -0.391 0.000 1.113 166 F CA 0.889 58.231 58.000 -1.096 0.000 1.214 166 F CB -0.388 37.949 39.000 -1.106 0.000 0.978 166 F HN -0.056 nan 8.300 nan 0.000 0.474 167 L N 0.979 122.091 121.223 -0.185 0.000 2.012 167 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 167 L C 2.482 179.283 176.870 -0.114 0.000 1.073 167 L CA 2.228 56.979 54.840 -0.148 0.000 0.748 167 L CB -1.638 40.399 42.059 -0.036 0.000 0.891 167 L HN 0.201 nan 8.230 nan 0.000 0.431 168 A N -0.903 121.893 122.820 -0.039 0.000 1.873 168 A HA -0.312 4.007 4.320 -0.000 0.000 0.218 168 A C 2.328 179.914 177.584 0.003 0.000 1.193 168 A CA 2.134 54.171 52.037 -0.001 0.000 0.629 168 A CB -1.361 17.668 19.000 0.048 0.000 0.826 168 A HN 0.559 nan 8.150 nan 0.000 0.447 169 F N -0.098 119.802 119.950 -0.084 0.000 2.126 169 F HA -0.151 4.375 4.527 -0.000 0.000 0.299 169 F C 1.881 177.575 175.800 -0.177 0.000 1.096 169 F CA 1.812 59.775 58.000 -0.062 0.000 1.255 169 F CB -0.251 38.820 39.000 0.118 0.000 0.997 169 F HN 0.207 nan 8.300 nan 0.000 0.479 170 L N 0.797 121.966 121.223 -0.089 0.000 2.141 170 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 170 L C 1.766 178.526 176.870 -0.183 0.000 1.094 170 L CA 1.702 56.414 54.840 -0.214 0.000 0.763 170 L CB -1.118 40.673 42.059 -0.447 0.000 0.908 170 L HN 0.035 nan 8.230 nan 0.000 0.437 171 N N -1.108 117.502 118.700 -0.149 0.000 2.459 171 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 171 N C 1.499 176.930 175.510 -0.132 0.000 1.046 171 N CA 0.666 53.649 53.050 -0.112 0.000 0.904 171 N CB 0.106 38.550 38.487 -0.072 0.000 0.964 171 N HN 0.200 nan 8.380 nan 0.000 0.444 172 K N -0.359 119.922 120.400 -0.199 0.000 2.370 172 K HA 0.291 4.611 4.320 -0.000 0.000 0.194 172 K C -0.161 176.272 176.600 -0.279 0.000 1.070 172 K CA 0.024 56.178 56.287 -0.221 0.000 0.998 172 K CB 0.363 32.719 32.500 -0.239 0.000 0.911 172 K HN 0.292 nan 8.250 nan 0.000 0.533 173 N N 0.735 119.218 118.700 -0.361 0.000 2.690 173 N HA 0.143 4.883 4.740 -0.000 0.000 0.255 173 N C 0.081 175.477 175.510 -0.189 0.000 1.195 173 N CA 0.243 53.094 53.050 -0.332 0.000 0.790 173 N CB 1.518 39.634 38.487 -0.619 0.000 1.216 173 N HN 0.382 nan 8.380 nan 0.000 0.528 174 E N 0.683 120.805 120.200 -0.131 0.000 2.533 174 E HA -0.112 4.238 4.350 -0.000 0.000 0.201 174 E C 0.522 177.081 176.600 -0.067 0.000 1.097 174 E CA 0.177 56.514 56.400 -0.106 0.000 0.887 174 E CB -0.387 29.256 29.700 -0.094 0.000 0.855 174 E HN 0.485 nan 8.360 nan 0.000 0.540 175 N N 0.871 119.560 118.700 -0.018 0.000 2.415 175 N HA 0.112 4.852 4.740 -0.000 0.000 0.250 175 N C 0.648 176.201 175.510 0.072 0.000 1.127 175 N CA -0.349 52.718 53.050 0.029 0.000 0.945 175 N CB 0.647 39.163 38.487 0.048 0.000 1.196 175 N HN 0.121 nan 8.380 nan 0.000 0.499 176 L N 4.654 125.925 121.223 0.080 0.000 2.010 176 L HA -0.265 4.075 4.340 -0.000 0.000 0.219 176 L C 2.511 179.530 176.870 0.247 0.000 1.077 176 L CA 2.175 57.134 54.840 0.197 0.000 0.773 176 L CB -0.867 41.377 42.059 0.308 0.000 0.892 176 L HN 0.700 nan 8.230 nan 0.000 0.436 177 A N -1.520 121.405 122.820 0.175 0.000 1.972 177 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 177 A C 2.271 179.950 177.584 0.158 0.000 1.169 177 A CA 1.745 53.872 52.037 0.151 0.000 0.635 177 A CB -0.727 18.314 19.000 0.068 0.000 0.810 177 A HN 0.367 nan 8.150 nan 0.000 0.446 178 L N -0.565 120.749 121.223 0.151 0.000 2.072 178 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 178 L C 2.727 179.706 176.870 0.182 0.000 1.079 178 L CA 1.930 56.871 54.840 0.168 0.000 0.752 178 L CB -0.566 41.614 42.059 0.202 0.000 0.906 178 L HN 0.319 nan 8.230 nan 0.000 0.436 179 A N -0.797 122.149 122.820 0.211 0.000 1.902 179 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 179 A C 2.149 179.903 177.584 0.282 0.000 1.181 179 A CA 1.814 53.880 52.037 0.047 0.000 0.623 179 A CB -0.617 18.234 19.000 -0.247 0.000 0.818 179 A HN 0.576 nan 8.150 nan 0.000 0.443 180 E N -0.135 120.324 120.200 0.432 0.000 2.051 180 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 180 E C 1.878 178.639 176.600 0.268 0.000 0.991 180 E CA 1.499 58.195 56.400 0.494 0.000 0.799 180 E CB -0.276 29.775 29.700 0.584 0.000 0.748 180 E HN 0.748 nan 8.360 nan 0.000 0.449 181 N N 0.293 119.100 118.700 0.177 0.000 2.223 181 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 181 N C 1.772 177.283 175.510 0.002 0.000 1.016 181 N CA 1.008 54.106 53.050 0.080 0.000 0.863 181 N CB 0.038 38.563 38.487 0.063 0.000 0.983 181 N HN 0.081 nan 8.380 nan 0.000 0.429 182 E N 0.066 120.234 120.200 -0.054 0.000 2.072 182 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 182 E C 1.019 177.425 176.600 -0.322 0.000 0.985 182 E CA 1.345 57.583 56.400 -0.270 0.000 0.801 182 E CB -0.052 29.256 29.700 -0.654 0.000 0.750 182 E HN 0.344 nan 8.360 nan 0.000 0.452 183 F N -1.007 118.863 119.950 -0.134 0.000 2.437 183 F HA 0.148 4.675 4.527 -0.000 0.000 0.288 183 F C 1.649 177.395 175.800 -0.089 0.000 1.085 183 F CA 0.264 58.215 58.000 -0.082 0.000 1.430 183 F CB 0.361 39.382 39.000 0.035 0.000 1.120 183 F HN 0.059 nan 8.300 nan 0.000 0.556 184 L N -1.470 119.795 121.223 0.070 0.000 2.575 184 L HA 0.395 4.735 4.340 -0.000 0.000 0.228 184 L C 1.788 178.607 176.870 -0.085 0.000 1.075 184 L CA 1.203 55.993 54.840 -0.083 0.000 0.867 184 L CB -1.199 40.666 42.059 -0.324 0.000 1.097 184 L HN 0.321 nan 8.230 nan 0.000 0.485 185 G N 0.915 109.694 108.800 -0.035 0.000 2.148 185 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 185 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 185 G C 0.118 175.013 174.900 -0.009 0.000 0.981 185 G CA 0.547 45.628 45.100 -0.032 0.000 0.670 185 G HN 0.307 nan 8.290 nan 0.000 0.528 186 V N 0.029 119.962 119.914 0.033 0.000 3.077 186 V HA 0.622 4.742 4.120 -0.000 0.000 0.299 186 V C -0.803 175.451 176.094 0.266 0.000 1.276 186 V CA -0.100 62.262 62.300 0.103 0.000 0.993 186 V CB 2.067 33.934 31.823 0.073 0.000 1.076 186 V HN 0.730 nan 8.190 nan 0.000 0.434 187 D N 3.060 123.602 120.400 0.237 0.000 2.340 187 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 187 D C 1.189 177.586 176.300 0.161 0.000 1.080 187 D CA 0.191 54.328 54.000 0.229 0.000 0.971 187 D CB 0.823 41.649 40.800 0.044 0.000 1.137 187 D HN 0.784 nan 8.370 nan 0.000 0.475 188 H N 0.645 119.625 119.070 -0.150 0.000 2.462 188 H HA -0.038 4.518 4.556 -0.000 0.000 0.292 188 H C 1.610 176.828 175.328 -0.185 0.000 1.049 188 H CA 0.652 56.325 56.048 -0.624 0.000 1.334 188 H CB -0.160 28.926 29.762 -1.127 0.000 1.404 188 H HN 0.440 nan 8.280 nan 0.000 0.544 189 I N 1.465 121.830 120.570 -0.341 0.000 2.202 189 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 189 I C 2.511 178.594 176.117 -0.057 0.000 1.091 189 I CA 1.178 62.382 61.300 -0.159 0.000 1.368 189 I CB -0.189 37.685 38.000 -0.210 0.000 1.058 189 I HN 0.190 nan 8.210 nan 0.000 0.410 190 S N 0.696 116.380 115.700 -0.026 0.000 2.368 190 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 190 S C 1.875 176.535 174.600 0.100 0.000 1.030 190 S CA 1.443 59.662 58.200 0.031 0.000 0.999 190 S CB -0.495 62.732 63.200 0.045 0.000 0.844 190 S HN 0.431 nan 8.310 nan 0.000 0.459 191 F N 2.309 122.288 119.950 0.047 0.000 2.171 191 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 191 F C 1.765 177.607 175.800 0.069 0.000 1.090 191 F CA 0.979 59.037 58.000 0.096 0.000 1.293 191 F CB -0.442 38.687 39.000 0.215 0.000 1.013 191 F HN 0.082 nan 8.300 nan 0.000 0.486 192 L N -0.013 121.136 121.223 -0.122 0.000 2.042 192 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 192 L C 2.834 179.522 176.870 -0.303 0.000 1.076 192 L CA 1.390 56.069 54.840 -0.268 0.000 0.749 192 L CB -1.602 40.396 42.059 -0.103 0.000 0.893 192 L HN 0.348 nan 8.230 nan 0.000 0.432 193 G N -0.089 108.621 108.800 -0.150 0.000 2.491 193 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.218 193 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.218 193 G C 1.472 176.343 174.900 -0.049 0.000 1.180 193 G CA 1.072 46.126 45.100 -0.076 0.000 0.774 193 G HN 0.363 nan 8.290 nan 0.000 0.562 194 F N 1.040 120.852 119.950 -0.229 0.000 2.075 194 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 194 F C 2.319 177.861 175.800 -0.431 0.000 1.113 194 F CA 1.673 59.524 58.000 -0.248 0.000 1.218 194 F CB -0.422 38.433 39.000 -0.241 0.000 0.984 194 F HN 0.126 nan 8.300 nan 0.000 0.472 195 L N 0.745 121.530 121.223 -0.730 0.000 1.989 195 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 195 L C 2.073 178.406 176.870 -0.895 0.000 1.071 195 L CA 1.964 56.188 54.840 -1.027 0.000 0.749 195 L CB -0.963 40.341 42.059 -1.259 0.000 0.890 195 L HN 0.299 nan 8.230 nan 0.000 0.431 196 L N -1.520 119.264 121.223 -0.732 0.000 2.156 196 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 196 L C 2.650 179.293 176.870 -0.379 0.000 1.095 196 L CA 0.631 55.002 54.840 -0.781 0.000 0.770 196 L CB -1.038 40.512 42.059 -0.848 0.000 0.914 196 L HN 0.407 nan 8.230 nan 0.000 0.439 197 H N 0.126 119.028 119.070 -0.280 0.000 2.321 197 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 197 H C 2.389 177.623 175.328 -0.156 0.000 1.087 197 H CA 1.663 57.616 56.048 -0.158 0.000 1.319 197 H CB 0.047 29.704 29.762 -0.175 0.000 1.379 197 H HN 0.114 nan 8.280 nan 0.000 0.501 198 R N 0.345 120.711 120.500 -0.224 0.000 2.096 198 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 198 R C 1.307 177.685 176.300 0.130 0.000 1.127 198 R CA 1.028 57.008 56.100 -0.201 0.000 0.968 198 R CB -0.480 29.491 30.300 -0.549 0.000 0.861 198 R HN 0.249 nan 8.270 nan 0.000 0.440 199 W N 1.404 122.661 121.300 -0.071 0.000 3.405 199 W HA 0.308 4.968 4.660 0.000 0.000 0.300 199 W C -0.201 176.485 176.519 0.277 0.000 1.286 199 W CA -0.405 57.000 57.345 0.100 0.000 1.762 199 W CB -0.696 28.829 29.460 0.108 0.000 1.087 199 W HN 0.198 nan 8.180 nan 0.000 0.703 200 N N -0.382 118.549 118.700 0.386 0.000 2.758 200 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 200 N C -0.503 175.213 175.510 0.343 0.000 1.076 200 N CA 0.921 54.146 53.050 0.293 0.000 0.696 200 N CB -1.952 36.653 38.487 0.198 0.000 0.979 200 N HN -0.039 nan 8.380 nan 0.000 0.550 201 F N 1.163 121.143 119.950 0.051 0.000 2.403 201 F HA 0.209 4.736 4.527 -0.000 0.000 0.320 201 F C 1.541 177.334 175.800 -0.012 0.000 1.176 201 F CA -0.983 57.028 58.000 0.018 0.000 1.206 201 F CB 0.326 39.321 39.000 -0.009 0.000 1.235 201 F HN -0.041 nan 8.300 nan 0.000 0.565 202 D N 0.551 121.037 120.400 0.143 0.000 2.382 202 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 202 D C 0.648 176.985 176.300 0.062 0.000 1.120 202 D CA -0.028 54.020 54.000 0.080 0.000 0.890 202 D CB 0.725 41.550 40.800 0.043 0.000 1.201 202 D HN 0.350 nan 8.370 nan 0.000 0.433 203 D N 2.088 122.518 120.400 0.051 0.000 2.144 203 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 203 D C 1.970 178.291 176.300 0.035 0.000 0.984 203 D CA 0.693 54.717 54.000 0.040 0.000 0.834 203 D CB 0.071 40.922 40.800 0.086 0.000 0.955 203 D HN 0.219 nan 8.370 nan 0.000 0.465 204 V N 1.041 120.977 119.914 0.037 0.000 2.307 204 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 204 V C 2.564 178.685 176.094 0.045 0.000 1.045 204 V CA 1.163 63.483 62.300 0.032 0.000 1.024 204 V CB -0.465 31.374 31.823 0.026 0.000 0.651 204 V HN 0.198 nan 8.190 nan 0.000 0.449 205 L N -0.371 120.885 121.223 0.056 0.000 2.012 205 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 205 L C 2.315 179.223 176.870 0.064 0.000 1.073 205 L CA 1.950 56.836 54.840 0.077 0.000 0.748 205 L CB -0.274 41.853 42.059 0.114 0.000 0.891 205 L HN 0.212 nan 8.230 nan 0.000 0.431 206 I N -0.096 120.488 120.570 0.023 0.000 2.163 206 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 206 I C 2.439 178.570 176.117 0.022 0.000 1.085 206 I CA 1.732 63.000 61.300 -0.053 0.000 1.347 206 I CB -0.374 37.474 38.000 -0.255 0.000 1.044 206 I HN 0.357 nan 8.210 nan 0.000 0.408 207 E N 0.243 120.488 120.200 0.074 0.000 2.204 207 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 207 E C 2.300 179.027 176.600 0.211 0.000 0.989 207 E CA 1.133 57.646 56.400 0.188 0.000 0.824 207 E CB 0.020 29.792 29.700 0.120 0.000 0.756 207 E HN 0.385 nan 8.360 nan 0.000 0.477 208 S N 0.922 116.693 115.700 0.119 0.000 2.370 208 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 208 S C 1.999 176.676 174.600 0.128 0.000 1.033 208 S CA 0.892 59.163 58.200 0.118 0.000 1.011 208 S CB -0.131 63.126 63.200 0.095 0.000 0.852 208 S HN 0.208 nan 8.310 nan 0.000 0.457 209 I N 0.790 121.419 120.570 0.098 0.000 2.202 209 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 209 I C 2.268 178.417 176.117 0.054 0.000 1.091 209 I CA 0.783 62.123 61.300 0.067 0.000 1.368 209 I CB -0.374 37.647 38.000 0.035 0.000 1.058 209 I HN 0.336 nan 8.210 nan 0.000 0.410 210 C N 0.034 119.378 119.300 0.073 0.000 2.422 210 C HA -0.135 4.325 4.460 -0.000 0.000 0.279 210 C C 2.170 177.074 174.990 -0.143 0.000 1.305 210 C CA 0.598 59.605 59.018 -0.017 0.000 1.757 210 C CB -1.150 26.602 27.740 0.020 0.000 1.962 210 C HN 0.397 nan 8.230 nan 0.000 0.499 211 F N -0.513 119.420 119.950 -0.029 0.000 2.641 211 F HA 0.179 4.706 4.527 -0.000 0.000 0.302 211 F C 1.797 177.561 175.800 -0.060 0.000 1.098 211 F CA 0.113 58.080 58.000 -0.054 0.000 1.318 211 F CB -0.418 38.539 39.000 -0.072 0.000 1.035 211 F HN -0.023 nan 8.300 nan 0.000 0.551 212 V N 0.840 120.799 119.914 0.074 0.000 2.453 212 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 212 V C 2.399 178.502 176.094 0.015 0.000 1.068 212 V CA 1.997 64.323 62.300 0.044 0.000 1.070 212 V CB -0.140 31.703 31.823 0.034 0.000 0.664 212 V HN 0.230 nan 8.190 nan 0.000 0.461 213 R N 0.554 121.050 120.500 -0.007 0.000 2.240 213 R HA 0.073 4.413 4.340 -0.000 0.000 0.203 213 R C 1.135 177.468 176.300 0.055 0.000 1.011 213 R CA 1.134 57.242 56.100 0.012 0.000 1.007 213 R CB -0.555 29.739 30.300 -0.009 0.000 0.911 213 R HN 0.747 nan 8.270 nan 0.000 0.468 214 T N -2.131 112.446 114.554 0.038 0.000 3.734 214 T HA 0.239 4.589 4.350 -0.000 0.000 0.238 214 T C -2.152 172.527 174.700 -0.036 0.000 1.205 214 T CA -1.339 60.786 62.100 0.042 0.000 1.606 214 T CB 1.596 70.446 68.868 -0.030 0.000 0.832 214 T HN -0.126 nan 8.240 nan 0.000 0.655 215 P HA -0.209 nan 4.420 nan 0.000 0.218 215 P C 1.405 178.473 177.300 -0.387 0.000 1.148 215 P CA 1.595 64.478 63.100 -0.362 0.000 0.822 215 P CB -0.225 30.986 31.700 -0.814 0.000 0.784 216 H N -0.389 118.548 119.070 -0.221 0.000 2.457 216 H HA 0.104 4.660 4.556 -0.000 0.000 0.297 216 H C 1.622 176.994 175.328 0.073 0.000 1.092 216 H CA 1.401 57.488 56.048 0.064 0.000 1.309 216 H CB -0.971 28.878 29.762 0.145 0.000 1.382 216 H HN 0.106 nan 8.280 nan 0.000 0.535 217 A N 0.685 123.200 122.820 -0.509 0.000 2.275 217 A HA 0.560 4.880 4.320 -0.000 0.000 0.212 217 A C 1.465 178.907 177.584 -0.236 0.000 1.201 217 A CA 0.128 52.013 52.037 -0.253 0.000 0.843 217 A CB -0.442 18.440 19.000 -0.198 0.000 0.873 217 A HN 0.665 nan 8.150 nan 0.000 0.492 218 A N 0.959 123.523 122.820 -0.427 0.000 2.366 218 A HA 0.478 4.798 4.320 -0.000 0.000 0.249 218 A C 0.841 178.161 177.584 -0.440 0.000 1.084 218 A CA -0.426 51.097 52.037 -0.857 0.000 0.794 218 A CB 0.040 18.677 19.000 -0.606 0.000 1.034 218 A HN 0.714 nan 8.150 nan 0.000 0.491 219 R N 0.390 120.638 120.500 -0.420 0.000 2.738 219 R HA 0.098 4.438 4.340 -0.000 0.000 0.268 219 R C 0.527 176.754 176.300 -0.122 0.000 1.062 219 R CA 0.338 56.320 56.100 -0.196 0.000 1.158 219 R CB 0.273 30.485 30.300 -0.148 0.000 1.046 219 R HN 0.740 nan 8.270 nan 0.000 0.493 220 E N 1.217 121.380 120.200 -0.061 0.000 2.097 220 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 220 E C 1.800 178.387 176.600 -0.022 0.000 1.000 220 E CA 1.944 58.329 56.400 -0.025 0.000 0.804 220 E CB -0.024 29.668 29.700 -0.014 0.000 0.740 220 E HN 0.545 nan 8.360 nan 0.000 0.454 221 K N -1.059 119.322 120.400 -0.031 0.000 2.283 221 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 221 K C 1.830 178.419 176.600 -0.018 0.000 1.048 221 K CA 0.947 57.221 56.287 -0.022 0.000 0.948 221 K CB -0.338 32.150 32.500 -0.020 0.000 0.742 221 K HN 0.197 nan 8.250 nan 0.000 0.458 222 V N 0.249 120.139 119.914 -0.039 0.000 3.307 222 V HA 0.076 4.196 4.120 -0.000 0.000 0.253 222 V C 2.126 178.224 176.094 0.007 0.000 1.149 222 V CA 0.926 63.205 62.300 -0.035 0.000 1.112 222 V CB -0.130 31.625 31.823 -0.113 0.000 0.777 222 V HN 0.362 nan 8.190 nan 0.000 0.464 223 K N 0.730 121.146 120.400 0.026 0.000 2.032 223 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 223 K C 2.210 178.986 176.600 0.293 0.000 1.048 223 K CA 1.881 58.251 56.287 0.137 0.000 0.927 223 K CB -0.158 32.457 32.500 0.191 0.000 0.712 223 K HN 0.326 nan 8.250 nan 0.000 0.441 224 K N 0.917 121.435 120.400 0.197 0.000 2.032 224 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 224 K C 2.190 178.976 176.600 0.309 0.000 1.048 224 K CA 2.074 58.489 56.287 0.213 0.000 0.927 224 K CB -0.054 32.449 32.500 0.004 0.000 0.712 224 K HN 0.172 nan 8.250 nan 0.000 0.441 225 S N 0.062 115.876 115.700 0.190 0.000 2.387 225 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 225 S C 2.212 176.929 174.600 0.195 0.000 1.026 225 S CA 0.675 58.981 58.200 0.178 0.000 0.972 225 S CB -0.292 62.971 63.200 0.105 0.000 0.814 225 S HN 0.392 nan 8.310 nan 0.000 0.477 226 A N 0.940 123.856 122.820 0.159 0.000 1.877 226 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 226 A C 2.035 179.700 177.584 0.134 0.000 1.186 226 A CA 1.478 53.583 52.037 0.114 0.000 0.620 226 A CB -1.239 17.782 19.000 0.036 0.000 0.822 226 A HN 0.547 nan 8.150 nan 0.000 0.443 227 Y N -0.133 120.298 120.300 0.219 0.000 2.145 227 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 227 Y C 2.955 178.997 175.900 0.237 0.000 1.145 227 Y CA 1.271 59.522 58.100 0.252 0.000 1.148 227 Y CB -0.567 38.105 38.460 0.353 0.000 0.981 227 Y HN 0.328 nan 8.280 nan 0.000 0.507 228 A N -0.731 122.367 122.820 0.464 0.000 1.969 228 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 228 A C 2.154 179.966 177.584 0.380 0.000 1.169 228 A CA 1.474 53.767 52.037 0.425 0.000 0.635 228 A CB -0.981 18.250 19.000 0.384 0.000 0.810 228 A HN 0.425 nan 8.150 nan 0.000 0.445 229 L N -0.234 121.155 121.223 0.277 0.000 2.027 229 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 229 L C 2.687 179.663 176.870 0.177 0.000 1.074 229 L CA 2.158 57.124 54.840 0.211 0.000 0.745 229 L CB -0.820 41.332 42.059 0.155 0.000 0.898 229 L HN 0.327 nan 8.230 nan 0.000 0.433 230 A N -0.460 122.456 122.820 0.161 0.000 1.933 230 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 230 A C 2.280 179.977 177.584 0.188 0.000 1.175 230 A CA 2.008 54.117 52.037 0.120 0.000 0.628 230 A CB -0.855 18.219 19.000 0.124 0.000 0.814 230 A HN 0.503 nan 8.150 nan 0.000 0.444 231 I N -0.508 120.194 120.570 0.220 0.000 2.179 231 I HA -0.242 3.927 4.170 -0.000 0.000 0.242 231 I C 2.624 178.800 176.117 0.098 0.000 1.088 231 I CA 1.851 63.237 61.300 0.142 0.000 1.357 231 I CB -0.548 37.463 38.000 0.018 0.000 1.051 231 I HN 0.255 nan 8.210 nan 0.000 0.409 232 T N -0.446 114.214 114.554 0.177 0.000 2.746 232 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 232 T C 1.560 176.381 174.700 0.202 0.000 1.039 232 T CA 1.902 64.147 62.100 0.243 0.000 1.142 232 T CB -0.376 68.710 68.868 0.363 0.000 0.866 232 T HN 0.386 nan 8.240 nan 0.000 0.444 233 D N 0.423 120.901 120.400 0.129 0.000 2.144 233 D HA -0.146 4.493 4.640 -0.000 0.000 0.199 233 D C 2.003 178.302 176.300 -0.001 0.000 0.984 233 D CA 0.997 55.035 54.000 0.063 0.000 0.834 233 D CB -0.148 40.648 40.800 -0.006 0.000 0.955 233 D HN 0.427 nan 8.370 nan 0.000 0.465 234 H N -0.432 118.641 119.070 0.005 0.000 2.421 234 H HA -0.034 4.522 4.556 -0.000 0.000 0.298 234 H C 2.088 177.332 175.328 -0.140 0.000 1.087 234 H CA 0.927 56.939 56.048 -0.060 0.000 1.330 234 H CB 0.063 29.757 29.762 -0.113 0.000 1.388 234 H HN 0.296 nan 8.280 nan 0.000 0.526 235 L N -1.286 119.884 121.223 -0.089 0.000 2.307 235 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 235 L C 1.102 177.594 176.870 -0.630 0.000 1.099 235 L CA 0.623 55.213 54.840 -0.417 0.000 0.816 235 L CB 0.041 41.715 42.059 -0.641 0.000 0.952 235 L HN 0.069 nan 8.230 nan 0.000 0.455 236 F N -0.343 119.531 119.950 -0.126 0.000 2.746 236 F HA 0.383 4.910 4.527 -0.000 0.000 0.320 236 F C 1.233 177.006 175.800 -0.045 0.000 1.097 236 F CA -0.754 57.185 58.000 -0.102 0.000 1.195 236 F CB 0.071 39.002 39.000 -0.114 0.000 1.056 236 F HN -0.188 nan 8.300 nan 0.000 0.562 237 A N 2.136 125.022 122.820 0.111 0.000 2.540 237 A HA 0.159 4.479 4.320 -0.000 0.000 0.239 237 A C -1.174 176.474 177.584 0.105 0.000 1.061 237 A CA -0.819 51.288 52.037 0.117 0.000 0.758 237 A CB -0.149 18.915 19.000 0.106 0.000 0.991 237 A HN 0.071 nan 8.150 nan 0.000 0.502 238 P HA -0.188 nan 4.420 nan 0.000 0.215 238 P C 0.763 178.025 177.300 -0.062 0.000 1.157 238 P CA 1.957 65.078 63.100 0.035 0.000 0.874 238 P CB -0.102 31.611 31.700 0.021 0.000 0.790 239 H N -0.547 118.593 119.070 0.118 0.000 2.415 239 H HA -0.026 4.530 4.556 -0.000 0.000 0.297 239 H C 0.807 176.178 175.328 0.073 0.000 1.048 239 H CA 1.668 57.774 56.048 0.097 0.000 1.365 239 H CB -0.113 29.712 29.762 0.104 0.000 1.421 239 H HN 0.292 nan 8.280 nan 0.000 0.533 240 D N -1.139 119.371 120.400 0.183 0.000 2.594 240 D HA 0.115 4.755 4.640 -0.000 0.000 0.256 240 D C 0.810 177.155 176.300 0.075 0.000 1.393 240 D CA -0.187 53.889 54.000 0.126 0.000 0.797 240 D CB -0.561 40.331 40.800 0.152 0.000 1.110 240 D HN 0.205 nan 8.370 nan 0.000 0.495 241 G N 0.276 109.097 108.800 0.034 0.000 2.265 241 G HA2 0.277 4.237 3.960 -0.000 0.000 0.240 241 G HA3 0.277 4.237 3.960 -0.000 0.000 0.240 241 G C 0.792 175.616 174.900 -0.126 0.000 1.270 241 G CA 0.503 45.572 45.100 -0.051 0.000 0.901 241 G HN 0.228 nan 8.290 nan 0.000 0.507 242 S N -0.422 115.180 115.700 -0.163 0.000 3.382 242 S HA -0.267 4.203 4.470 -0.000 0.000 0.293 242 S C 1.344 175.881 174.600 -0.105 0.000 1.262 242 S CA 0.917 58.998 58.200 -0.198 0.000 0.969 242 S CB -2.019 60.997 63.200 -0.307 0.000 1.136 242 S HN 2.052 nan 8.310 nan 0.000 0.635 243 S N 1.576 117.258 115.700 -0.031 0.000 2.572 243 S HA 0.238 4.707 4.470 -0.000 0.000 0.267 243 S C -0.824 173.781 174.600 0.007 0.000 1.361 243 S CA -0.453 57.756 58.200 0.016 0.000 1.009 243 S CB 0.245 63.497 63.200 0.087 0.000 0.888 243 S HN 0.097 nan 8.310 nan 0.000 0.553 244 P HA -0.148 nan 4.420 nan 0.000 0.215 244 P C 1.325 178.650 177.300 0.040 0.000 1.157 244 P CA 1.171 64.281 63.100 0.017 0.000 0.874 244 P CB -0.203 31.517 31.700 0.034 0.000 0.790 245 F N 0.988 120.918 119.950 -0.033 0.000 2.095 245 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 245 F C 1.845 177.613 175.800 -0.053 0.000 1.104 245 F CA 1.688 59.669 58.000 -0.032 0.000 1.232 245 F CB -0.926 38.071 39.000 -0.004 0.000 0.987 245 F HN -0.164 nan 8.300 nan 0.000 0.475 246 N N 0.519 119.145 118.700 -0.124 0.000 2.300 246 N HA -0.047 4.692 4.740 -0.000 0.000 0.179 246 N C 2.007 177.341 175.510 -0.293 0.000 1.016 246 N CA 1.172 54.096 53.050 -0.211 0.000 0.876 246 N CB -0.574 37.974 38.487 0.101 0.000 0.979 246 N HN 0.420 nan 8.380 nan 0.000 0.432 247 A N 1.542 124.234 122.820 -0.214 0.000 1.902 247 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 247 A C 2.186 179.617 177.584 -0.255 0.000 1.181 247 A CA 1.365 53.269 52.037 -0.223 0.000 0.623 247 A CB -0.308 18.589 19.000 -0.171 0.000 0.818 247 A HN 0.205 nan 8.150 nan 0.000 0.443 248 K N -0.249 119.995 120.400 -0.260 0.000 2.057 248 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 248 K C 2.271 178.658 176.600 -0.356 0.000 1.050 248 K CA 1.066 57.204 56.287 -0.249 0.000 0.935 248 K CB -0.323 32.069 32.500 -0.180 0.000 0.715 248 K HN 0.426 nan 8.250 nan 0.000 0.439 249 A N 1.462 123.919 122.820 -0.605 0.000 1.940 249 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 249 A C 2.361 179.573 177.584 -0.622 0.000 1.176 249 A CA 1.950 53.526 52.037 -0.770 0.000 0.631 249 A CB -0.801 17.392 19.000 -1.344 0.000 0.814 249 A HN 0.339 nan 8.150 nan 0.000 0.446 250 A N -0.651 121.840 122.820 -0.548 0.000 1.877 250 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 250 A C 2.233 179.701 177.584 -0.193 0.000 1.186 250 A CA 1.869 53.733 52.037 -0.289 0.000 0.620 250 A CB -0.933 17.930 19.000 -0.227 0.000 0.822 250 A HN 0.413 nan 8.150 nan 0.000 0.443 251 V N -0.264 119.534 119.914 -0.194 0.000 2.427 251 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 251 V C 3.022 179.064 176.094 -0.088 0.000 1.051 251 V CA 1.769 63.994 62.300 -0.126 0.000 1.048 251 V CB -1.100 30.655 31.823 -0.113 0.000 0.666 251 V HN 0.617 nan 8.190 nan 0.000 0.456 252 A N -0.393 122.359 122.820 -0.113 0.000 1.933 252 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 252 A C 2.215 179.792 177.584 -0.011 0.000 1.175 252 A CA 1.630 53.628 52.037 -0.065 0.000 0.628 252 A CB -0.488 18.458 19.000 -0.089 0.000 0.814 252 A HN 0.495 nan 8.150 nan 0.000 0.444 253 L N -0.949 120.275 121.223 0.001 0.000 2.093 253 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 253 L C 2.562 179.496 176.870 0.107 0.000 1.085 253 L CA 1.212 56.140 54.840 0.146 0.000 0.755 253 L CB -0.364 41.831 42.059 0.226 0.000 0.904 253 L HN 0.542 nan 8.230 nan 0.000 0.435 254 L N -0.200 121.041 121.223 0.030 0.000 2.079 254 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 254 L C 2.531 179.445 176.870 0.074 0.000 1.081 254 L CA 1.694 56.556 54.840 0.038 0.000 0.752 254 L CB -0.156 41.909 42.059 0.011 0.000 0.896 254 L HN 0.166 nan 8.230 nan 0.000 0.433 255 K N -0.674 119.747 120.400 0.035 0.000 2.076 255 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 255 K C 2.000 178.604 176.600 0.006 0.000 1.051 255 K CA 1.194 57.497 56.287 0.026 0.000 0.949 255 K CB -0.162 32.347 32.500 0.015 0.000 0.726 255 K HN 0.378 nan 8.250 nan 0.000 0.443 256 E N 1.275 121.484 120.200 0.014 0.000 2.097 256 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 256 E C 1.965 178.507 176.600 -0.097 0.000 1.000 256 E CA 1.270 57.685 56.400 0.024 0.000 0.804 256 E CB -0.056 29.727 29.700 0.139 0.000 0.740 256 E HN 0.306 nan 8.360 nan 0.000 0.454 257 A N 1.186 123.820 122.820 -0.309 0.000 1.873 257 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 257 A C 2.431 179.892 177.584 -0.205 0.000 1.193 257 A CA 3.208 54.908 52.037 -0.562 0.000 0.629 257 A CB -1.263 17.478 19.000 -0.432 0.000 0.826 257 A HN 0.387 nan 8.150 nan 0.000 0.447 258 K N -0.514 119.843 120.400 -0.070 0.000 2.113 258 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 258 K C 2.179 178.756 176.600 -0.038 0.000 1.047 258 K CA 2.676 58.940 56.287 -0.039 0.000 0.928 258 K CB -2.148 30.355 32.500 0.005 0.000 0.716 258 K HN 0.986 nan 8.250 nan 0.000 0.446 259 T N -1.301 113.236 114.554 -0.027 0.000 2.962 259 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 259 T C 1.656 176.354 174.700 -0.003 0.000 1.088 259 T CA 1.257 63.353 62.100 -0.007 0.000 1.127 259 T CB -0.152 68.723 68.868 0.011 0.000 0.883 259 T HN 0.606 nan 8.240 nan 0.000 0.493 260 Q N 0.772 120.561 119.800 -0.017 0.000 2.280 260 Q HA 0.297 4.637 4.340 -0.000 0.000 0.202 260 Q C 1.534 177.522 176.000 -0.020 0.000 0.903 260 Q CA 0.394 56.202 55.803 0.007 0.000 0.948 260 Q CB 0.316 29.081 28.738 0.045 0.000 1.058 260 Q HN 0.805 nan 8.270 nan 0.000 0.493 261 G N 1.728 110.503 108.800 -0.041 0.000 2.148 261 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 261 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 261 G C 0.145 174.989 174.900 -0.094 0.000 0.981 261 G CA -0.060 45.008 45.100 -0.054 0.000 0.670 261 G HN 0.375 nan 8.290 nan 0.000 0.528 262 I N 1.460 121.950 120.570 -0.132 0.000 2.307 262 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 262 I C -0.509 175.418 176.117 -0.317 0.000 1.021 262 I CA -0.948 60.214 61.300 -0.230 0.000 1.224 262 I CB 1.045 38.905 38.000 -0.233 0.000 1.376 262 I HN -0.067 nan 8.210 nan 0.000 0.470 263 N N 7.103 125.582 118.700 -0.368 0.000 2.414 263 N HA 0.406 5.146 4.740 -0.000 0.000 0.256 263 N C -1.035 174.213 175.510 -0.438 0.000 1.029 263 N CA -0.082 52.800 53.050 -0.280 0.000 0.948 263 N CB 0.789 39.170 38.487 -0.176 0.000 1.102 263 N HN 0.267 nan 8.380 nan 0.000 0.496 264 F N -0.009 119.933 119.950 -0.013 0.000 2.495 264 F HA 0.187 4.714 4.527 -0.000 0.000 0.327 264 F C 0.785 176.617 175.800 0.052 0.000 1.103 264 F CA -1.168 56.850 58.000 0.031 0.000 0.949 264 F CB 1.230 40.307 39.000 0.129 0.000 1.142 264 F HN 0.217 nan 8.300 nan 0.000 0.457 265 D N 3.298 123.849 120.400 0.252 0.000 2.342 265 D HA 0.013 4.653 4.640 -0.000 0.000 0.260 265 D C 0.956 177.387 176.300 0.218 0.000 1.278 265 D CA 0.132 54.238 54.000 0.177 0.000 0.910 265 D CB 0.858 41.732 40.800 0.123 0.000 1.079 265 D HN 0.548 nan 8.370 nan 0.000 0.496 266 L N 5.733 127.051 121.223 0.159 0.000 1.994 266 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 266 L C 1.550 178.481 176.870 0.102 0.000 1.071 266 L CA 1.704 56.620 54.840 0.126 0.000 0.745 266 L CB -0.704 41.403 42.059 0.079 0.000 0.892 266 L HN 0.342 nan 8.230 nan 0.000 0.431 267 N N 0.200 118.950 118.700 0.083 0.000 2.149 267 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 267 N C 1.725 177.288 175.510 0.088 0.000 1.019 267 N CA 1.495 54.585 53.050 0.067 0.000 0.857 267 N CB -0.675 37.842 38.487 0.051 0.000 0.997 267 N HN 0.565 nan 8.380 nan 0.000 0.426 268 N N 0.504 119.278 118.700 0.124 0.000 2.244 268 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 268 N C 1.578 177.223 175.510 0.225 0.000 1.016 268 N CA 0.447 53.593 53.050 0.160 0.000 0.866 268 N CB -0.204 38.381 38.487 0.163 0.000 0.980 268 N HN 0.115 nan 8.380 nan 0.000 0.430 269 L N 0.425 121.795 121.223 0.245 0.000 2.027 269 L HA 0.054 4.394 4.340 -0.000 0.000 0.206 269 L C 1.982 178.862 176.870 0.017 0.000 1.074 269 L CA 1.425 56.329 54.840 0.106 0.000 0.745 269 L CB -0.779 41.312 42.059 0.054 0.000 0.898 269 L HN 0.264 nan 8.230 nan 0.000 0.433 270 L N -0.398 120.843 121.223 0.030 0.000 1.990 270 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 270 L C 2.695 179.577 176.870 0.021 0.000 1.072 270 L CA 1.875 56.718 54.840 0.005 0.000 0.755 270 L CB -0.949 41.115 42.059 0.009 0.000 0.889 270 L HN 0.566 nan 8.230 nan 0.000 0.432 271 S N -0.874 114.855 115.700 0.048 0.000 2.447 271 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 271 S C 1.723 176.367 174.600 0.073 0.000 1.006 271 S CA 0.874 59.105 58.200 0.052 0.000 0.957 271 S CB -0.191 63.043 63.200 0.057 0.000 0.773 271 S HN 0.388 nan 8.310 nan 0.000 0.507 272 K N 0.345 120.807 120.400 0.104 0.000 2.358 272 K HA 0.394 4.714 4.320 -0.000 0.000 0.197 272 K C -0.104 176.649 176.600 0.255 0.000 1.025 272 K CA -0.273 56.114 56.287 0.167 0.000 1.104 272 K CB 0.095 32.701 32.500 0.175 0.000 0.855 272 K HN 0.362 nan 8.250 nan 0.000 0.531 273 L N 3.014 124.306 121.223 0.115 0.000 2.483 273 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 273 L C -1.859 174.985 176.870 -0.044 0.000 1.220 273 L CA -1.640 53.187 54.840 -0.022 0.000 0.833 273 L CB -0.138 41.853 42.059 -0.114 0.000 1.102 273 L HN -0.013 nan 8.230 nan 0.000 0.490 274 P HA 0.087 nan 4.420 nan 0.000 0.271 274 P C 0.310 177.537 177.300 -0.123 0.000 1.216 274 P CA 0.028 63.048 63.100 -0.133 0.000 0.776 274 P CB 0.398 31.927 31.700 -0.283 0.000 0.881 275 N N 2.977 121.637 118.700 -0.067 0.000 2.132 275 N HA -0.269 4.471 4.740 -0.000 0.000 0.191 275 N C 1.731 177.194 175.510 -0.080 0.000 1.015 275 N CA 2.177 55.193 53.050 -0.056 0.000 0.864 275 N CB -0.841 37.627 38.487 -0.031 0.000 1.006 275 N HN 0.579 nan 8.380 nan 0.000 0.430 276 K N -0.099 120.237 120.400 -0.106 0.000 2.032 276 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 276 K C 2.453 178.974 176.600 -0.132 0.000 1.048 276 K CA 1.486 57.704 56.287 -0.114 0.000 0.927 276 K CB -0.338 32.079 32.500 -0.139 0.000 0.712 276 K HN 0.448 nan 8.250 nan 0.000 0.441 277 A N 0.937 123.646 122.820 -0.184 0.000 1.897 277 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 277 A C 2.140 179.645 177.584 -0.131 0.000 1.181 277 A CA 1.507 53.433 52.037 -0.184 0.000 0.620 277 A CB -0.412 18.430 19.000 -0.265 0.000 0.821 277 A HN 0.194 nan 8.150 nan 0.000 0.443 278 K N -0.825 119.508 120.400 -0.111 0.000 2.034 278 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 278 K C 2.594 179.157 176.600 -0.062 0.000 1.051 278 K CA 2.232 58.475 56.287 -0.074 0.000 0.931 278 K CB -1.295 31.174 32.500 -0.052 0.000 0.715 278 K HN 0.889 nan 8.250 nan 0.000 0.446 279 E N 1.489 121.653 120.200 -0.060 0.000 2.077 279 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 279 E C 1.779 178.351 176.600 -0.046 0.000 0.989 279 E CA 1.731 58.104 56.400 -0.046 0.000 0.800 279 E CB -0.801 28.874 29.700 -0.041 0.000 0.746 279 E HN 0.568 nan 8.360 nan 0.000 0.452 280 N N -0.550 118.115 118.700 -0.058 0.000 2.463 280 N HA 0.163 4.902 4.740 -0.000 0.000 0.181 280 N C 0.917 176.395 175.510 -0.053 0.000 1.078 280 N CA 0.891 53.911 53.050 -0.050 0.000 0.902 280 N CB -0.229 38.226 38.487 -0.052 0.000 0.970 280 N HN 0.595 nan 8.380 nan 0.000 0.451 281 L N 0.000 121.185 121.223 -0.064 0.000 2.949 281 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 281 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 281 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 281 L HN 0.000 nan 8.230 nan 0.000 0.502