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 1tyq_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDX DATA SEQUENCE XXXKPSKWWT CFVKRQFMNK SLS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.894 177.300 -0.677 0.000 1.155 2 P CA 0.000 62.991 63.100 -0.181 0.000 0.800 2 P CB 0.000 31.585 31.700 -0.192 0.000 0.726 3 A N -0.688 121.513 122.820 -1.032 0.000 2.292 3 A HA 0.528 4.847 4.320 -0.001 0.000 0.265 3 A C -0.937 176.169 177.584 -0.796 0.000 1.133 3 A CA 0.237 51.500 52.037 -1.290 0.000 0.807 3 A CB -0.308 18.160 19.000 -0.887 0.000 1.102 3 A HN 0.412 nan 8.150 nan 0.000 0.502 4 Y N -0.014 120.049 120.300 -0.395 0.000 2.353 4 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 4 Y C -0.059 175.637 175.900 -0.339 0.000 0.972 4 Y CA 0.132 57.950 58.100 -0.469 0.000 1.157 4 Y CB 0.931 38.775 38.460 -1.028 0.000 1.157 4 Y HN 0.625 nan 8.280 nan 0.000 0.495 5 H N 0.013 119.040 119.070 -0.072 0.000 2.463 5 H HA 0.289 4.845 4.556 0.000 0.000 0.332 5 H C 0.046 175.494 175.328 0.200 0.000 1.127 5 H CA -0.802 55.310 56.048 0.108 0.000 1.238 5 H CB 1.481 31.235 29.762 -0.013 0.000 1.478 5 H HN 0.550 nan 8.280 nan 0.000 0.499 6 S N 0.978 116.894 115.700 0.361 0.000 2.563 6 S HA 0.048 4.517 4.470 -0.001 0.000 0.284 6 S C 0.774 175.528 174.600 0.256 0.000 1.331 6 S CA 0.148 58.547 58.200 0.332 0.000 1.047 6 S CB 0.103 63.457 63.200 0.256 0.000 0.859 6 S HN 0.786 nan 8.310 nan 0.000 0.514 7 S N 4.120 119.955 115.700 0.225 0.000 2.741 7 S HA 0.302 4.772 4.470 -0.001 0.000 0.247 7 S C 0.757 175.428 174.600 0.118 0.000 1.050 7 S CA -0.564 57.731 58.200 0.159 0.000 1.025 7 S CB -0.196 63.099 63.200 0.159 0.000 0.897 7 S HN 0.670 nan 8.310 nan 0.000 0.508 8 L N 0.204 121.498 121.223 0.119 0.000 2.529 8 L HA 0.414 4.753 4.340 -0.001 0.000 0.223 8 L C 0.987 177.902 176.870 0.075 0.000 1.113 8 L CA -0.070 54.824 54.840 0.089 0.000 0.861 8 L CB -0.250 41.864 42.059 0.092 0.000 1.012 8 L HN 0.384 nan 8.230 nan 0.000 0.461 9 M N 1.425 121.074 119.600 0.081 0.000 2.501 9 M HA -0.030 4.450 4.480 -0.001 0.000 0.363 9 M C -0.285 176.043 176.300 0.046 0.000 1.708 9 M CA 0.571 55.908 55.300 0.063 0.000 1.078 9 M CB -0.293 32.346 32.600 0.065 0.000 2.107 9 M HN -0.089 nan 8.290 nan 0.000 0.466 10 D N 5.767 126.189 120.400 0.036 0.000 2.268 10 D HA 0.394 5.034 4.640 -0.001 0.000 0.249 10 D C -1.870 174.441 176.300 0.019 0.000 1.008 10 D CA -1.794 52.221 54.000 0.026 0.000 0.939 10 D CB 1.657 42.469 40.800 0.021 0.000 1.170 10 D HN 0.322 nan 8.370 nan 0.000 0.468 11 P HA -0.015 nan 4.420 nan 0.000 0.225 11 P C 0.100 177.403 177.300 0.006 0.000 1.148 11 P CA 0.869 63.974 63.100 0.010 0.000 0.779 11 P CB 0.252 31.957 31.700 0.009 0.000 0.780 12 D N -3.109 117.294 120.400 0.005 0.000 2.538 12 D HA 0.045 4.685 4.640 -0.001 0.000 0.231 12 D C -0.256 176.042 176.300 -0.003 0.000 1.229 12 D CA -0.039 53.961 54.000 0.000 0.000 0.828 12 D CB -0.500 40.300 40.800 -0.001 0.000 1.035 12 D HN -0.077 nan 8.370 nan 0.000 0.495 13 T N 1.630 116.185 114.554 0.001 0.000 2.919 13 T HA 0.149 4.498 4.350 -0.001 0.000 0.302 13 T C 0.542 175.233 174.700 -0.015 0.000 1.031 13 T CA -0.222 61.876 62.100 -0.002 0.000 1.127 13 T CB 1.446 70.321 68.868 0.012 0.000 0.952 13 T HN -0.043 nan 8.240 nan 0.000 0.540 14 K N 2.154 122.533 120.400 -0.034 0.000 2.107 14 K HA 0.541 4.860 4.320 -0.001 0.000 0.251 14 K C -0.243 176.322 176.600 -0.057 0.000 1.012 14 K CA -0.469 55.787 56.287 -0.052 0.000 0.920 14 K CB 0.615 33.067 32.500 -0.079 0.000 1.033 14 K HN 0.471 nan 8.250 nan 0.000 0.478 15 L N 1.450 122.639 121.223 -0.058 0.000 2.408 15 L HA 0.471 4.810 4.340 -0.001 0.000 0.268 15 L C -0.633 176.200 176.870 -0.062 0.000 0.986 15 L CA -1.115 53.697 54.840 -0.048 0.000 0.820 15 L CB 1.752 43.797 42.059 -0.023 0.000 1.303 15 L HN 0.400 nan 8.230 nan 0.000 0.411 16 I N 2.807 123.343 120.570 -0.056 0.000 2.595 16 I HA 0.722 4.891 4.170 -0.001 0.000 0.275 16 I C 0.389 176.501 176.117 -0.008 0.000 1.092 16 I CA 0.525 61.795 61.300 -0.049 0.000 1.145 16 I CB 0.288 38.239 38.000 -0.081 0.000 1.276 16 I HN 0.824 nan 8.210 nan 0.000 0.497 17 G N 6.164 114.959 108.800 -0.009 0.000 2.545 17 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.240 17 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.240 17 G C 0.140 175.044 174.900 0.006 0.000 1.172 17 G CA 0.286 45.389 45.100 0.005 0.000 0.949 17 G HN 0.955 nan 8.290 nan 0.000 0.574 18 N N 0.257 118.964 118.700 0.012 0.000 2.204 18 N HA 0.353 5.092 4.740 -0.001 0.000 0.219 18 N C 0.757 176.259 175.510 -0.014 0.000 1.151 18 N CA 0.110 53.157 53.050 -0.005 0.000 0.867 18 N CB 0.134 38.613 38.487 -0.014 0.000 1.043 18 N HN 0.679 nan 8.380 nan 0.000 0.516 19 M N 0.492 120.103 119.600 0.019 0.000 2.283 19 M HA 0.510 4.989 4.480 -0.001 0.000 0.314 19 M C -0.046 176.289 176.300 0.058 0.000 1.153 19 M CA -0.791 54.541 55.300 0.054 0.000 1.084 19 M CB 1.278 33.960 32.600 0.137 0.000 1.468 19 M HN 0.115 nan 8.290 nan 0.000 0.474 20 A N 2.132 125.006 122.820 0.091 0.000 2.260 20 A HA 0.501 4.821 4.320 -0.001 0.000 0.308 20 A C -0.742 176.884 177.584 0.071 0.000 1.254 20 A CA -0.612 51.464 52.037 0.066 0.000 0.874 20 A CB 0.219 19.265 19.000 0.077 0.000 1.153 20 A HN 0.784 nan 8.150 nan 0.000 0.527 21 L N 4.232 125.403 121.223 -0.088 0.000 2.448 21 L HA 0.245 4.585 4.340 -0.001 0.000 0.278 21 L C -0.874 175.904 176.870 -0.153 0.000 1.201 21 L CA -0.048 54.574 54.840 -0.363 0.000 1.036 21 L CB -0.418 41.384 42.059 -0.429 0.000 1.325 21 L HN 0.537 nan 8.230 nan 0.000 0.441 22 L N 6.410 127.673 121.223 0.067 0.000 2.334 22 L HA 0.535 4.874 4.340 -0.001 0.000 0.277 22 L C -1.875 175.075 176.870 0.133 0.000 1.075 22 L CA -2.229 52.678 54.840 0.113 0.000 0.804 22 L CB 0.491 42.648 42.059 0.164 0.000 1.174 22 L HN 0.347 nan 8.230 nan 0.000 0.438 23 P HA 0.331 nan 4.420 nan 0.000 0.270 23 P C -0.950 176.413 177.300 0.105 0.000 1.223 23 P CA -0.051 63.095 63.100 0.077 0.000 0.785 23 P CB 0.549 32.276 31.700 0.044 0.000 0.923 24 I N -2.547 118.085 120.570 0.102 0.000 2.752 24 I HA 0.557 4.727 4.170 -0.001 0.000 0.295 24 I C -0.701 175.461 176.117 0.075 0.000 1.219 24 I CA -1.517 59.839 61.300 0.094 0.000 1.030 24 I CB 2.740 40.810 38.000 0.117 0.000 1.259 24 I HN 0.007 nan 8.210 nan 0.000 0.423 25 R N 3.540 124.074 120.500 0.057 0.000 2.419 25 R HA 0.531 4.871 4.340 -0.001 0.000 0.305 25 R C -0.673 175.660 176.300 0.055 0.000 1.242 25 R CA 0.183 56.309 56.100 0.043 0.000 1.105 25 R CB 0.327 30.642 30.300 0.026 0.000 1.116 25 R HN 0.805 nan 8.270 nan 0.000 0.523 26 S N 1.569 117.308 115.700 0.065 0.000 2.627 26 S HA 0.265 4.734 4.470 -0.001 0.000 0.283 26 S C 0.042 174.655 174.600 0.023 0.000 1.127 26 S CA -0.666 57.585 58.200 0.084 0.000 0.863 26 S CB 1.934 65.246 63.200 0.186 0.000 1.121 26 S HN 0.719 nan 8.310 nan 0.000 0.479 27 Q N 0.391 120.146 119.800 -0.074 0.000 2.280 27 Q HA 0.261 4.600 4.340 -0.001 0.000 0.228 27 Q C -0.684 175.227 176.000 -0.148 0.000 0.857 27 Q CA 0.072 55.782 55.803 -0.156 0.000 0.939 27 Q CB 0.396 28.972 28.738 -0.270 0.000 1.114 27 Q HN 0.655 nan 8.270 nan 0.000 0.514 28 F N 2.033 122.006 119.950 0.037 0.000 2.450 28 F HA 0.113 4.639 4.527 -0.001 0.000 0.339 28 F C 0.896 176.719 175.800 0.038 0.000 1.146 28 F CA -0.150 57.876 58.000 0.044 0.000 1.267 28 F CB 0.512 39.537 39.000 0.041 0.000 1.178 28 F HN -0.301 nan 8.300 nan 0.000 0.585 29 K N 1.127 121.670 120.400 0.238 0.000 2.258 29 K HA 0.614 4.934 4.320 -0.001 0.000 0.264 29 K C 0.150 176.826 176.600 0.126 0.000 1.007 29 K CA -0.069 56.302 56.287 0.140 0.000 0.941 29 K CB 0.806 33.371 32.500 0.107 0.000 0.966 29 K HN 0.878 nan 8.250 nan 0.000 0.480 30 G N 1.268 110.127 108.800 0.098 0.000 2.350 30 G HA2 0.010 3.969 3.960 -0.001 0.000 0.305 30 G HA3 0.010 3.969 3.960 -0.001 0.000 0.305 30 G C -2.687 172.266 174.900 0.089 0.000 1.479 30 G CA -0.943 44.217 45.100 0.100 0.000 0.949 30 G HN 0.382 nan 8.290 nan 0.000 0.651 31 P HA 0.277 nan 4.420 nan 0.000 0.247 31 P C 0.879 178.154 177.300 -0.040 0.000 1.225 31 P CA 0.908 64.010 63.100 0.003 0.000 0.768 31 P CB 0.127 31.805 31.700 -0.037 0.000 1.020 32 A N 1.840 124.699 122.820 0.064 0.000 2.488 32 A HA 0.373 4.692 4.320 -0.001 0.000 0.249 32 A C -2.118 175.480 177.584 0.025 0.000 1.083 32 A CA -1.053 51.021 52.037 0.062 0.000 0.768 32 A CB -0.876 18.296 19.000 0.286 0.000 1.017 32 A HN 0.100 nan 8.150 nan 0.000 0.496 33 P HA 0.139 nan 4.420 nan 0.000 0.269 33 P C -0.282 177.032 177.300 0.024 0.000 1.209 33 P CA -0.026 63.071 63.100 -0.005 0.000 0.776 33 P CB 0.444 32.132 31.700 -0.020 0.000 0.876 34 R N 1.626 122.137 120.500 0.018 0.000 2.537 34 R HA 0.156 4.495 4.340 -0.001 0.000 0.280 34 R C 0.383 176.697 176.300 0.022 0.000 1.058 34 R CA -0.089 56.024 56.100 0.023 0.000 1.057 34 R CB 0.173 30.482 30.300 0.014 0.000 0.973 34 R HN 0.438 nan 8.270 nan 0.000 0.438 35 E N 1.433 121.650 120.200 0.027 0.000 2.197 35 E HA 0.072 4.422 4.350 -0.001 0.000 0.281 35 E C 0.365 176.974 176.600 0.015 0.000 0.995 35 E CA -0.309 56.105 56.400 0.025 0.000 0.808 35 E CB 1.318 31.038 29.700 0.033 0.000 1.093 35 E HN 0.621 nan 8.360 nan 0.000 0.394 36 T N 1.265 115.826 114.554 0.012 0.000 2.904 36 T HA 0.177 4.526 4.350 -0.001 0.000 0.243 36 T C 0.407 175.109 174.700 0.004 0.000 1.024 36 T CA 0.054 62.158 62.100 0.007 0.000 1.158 36 T CB -0.270 68.601 68.868 0.005 0.000 0.867 36 T HN 0.316 nan 8.240 nan 0.000 0.429 37 K N 2.595 122.998 120.400 0.005 0.000 2.508 37 K HA 0.002 4.322 4.320 -0.001 0.000 0.273 37 K C 0.770 177.368 176.600 -0.003 0.000 0.964 37 K CA 0.524 56.811 56.287 0.001 0.000 0.948 37 K CB 0.241 32.743 32.500 0.003 0.000 0.917 37 K HN 0.507 nan 8.250 nan 0.000 0.512 38 D N -0.439 119.955 120.400 -0.011 0.000 2.378 38 D HA -0.078 4.562 4.640 -0.001 0.000 0.227 38 D C 0.234 176.520 176.300 -0.024 0.000 1.012 38 D CA 0.336 54.326 54.000 -0.017 0.000 0.905 38 D CB -0.202 40.585 40.800 -0.022 0.000 0.895 38 D HN 0.525 nan 8.370 nan 0.000 0.532 39 T N -2.417 112.123 114.554 -0.023 0.000 2.923 39 T HA 0.550 4.899 4.350 -0.001 0.000 0.311 39 T C -1.258 173.436 174.700 -0.010 0.000 1.183 39 T CA -0.981 61.099 62.100 -0.032 0.000 1.020 39 T CB 2.694 71.521 68.868 -0.069 0.000 1.165 39 T HN 0.085 nan 8.240 nan 0.000 0.482 40 D N 1.029 121.429 120.400 -0.001 0.000 2.714 40 D HA 0.460 5.100 4.640 -0.001 0.000 0.278 40 D C 0.908 177.227 176.300 0.031 0.000 1.102 40 D CA -1.094 52.921 54.000 0.025 0.000 1.108 40 D CB 0.414 41.240 40.800 0.043 0.000 1.444 40 D HN 0.380 nan 8.370 nan 0.000 0.568 41 I N 0.089 120.697 120.570 0.062 0.000 2.657 41 I HA -0.124 4.046 4.170 -0.001 0.000 0.261 41 I C 1.161 177.316 176.117 0.063 0.000 1.212 41 I CA 1.197 62.544 61.300 0.079 0.000 1.453 41 I CB -0.022 38.047 38.000 0.115 0.000 1.092 41 I HN 0.393 nan 8.210 nan 0.000 0.452 42 V N -0.127 119.814 119.914 0.046 0.000 2.725 42 V HA -0.100 4.020 4.120 -0.001 0.000 0.247 42 V C 1.933 178.037 176.094 0.017 0.000 1.058 42 V CA 1.416 63.737 62.300 0.034 0.000 1.080 42 V CB -0.599 31.244 31.823 0.034 0.000 0.713 42 V HN 0.337 nan 8.190 nan 0.000 0.465 43 D N -0.116 120.283 120.400 -0.001 0.000 2.194 43 D HA -0.131 4.509 4.640 -0.001 0.000 0.204 43 D C 2.081 178.345 176.300 -0.061 0.000 0.964 43 D CA 0.928 54.912 54.000 -0.026 0.000 0.846 43 D CB 0.192 40.959 40.800 -0.055 0.000 0.962 43 D HN 0.528 nan 8.370 nan 0.000 0.490 44 E N 0.550 120.700 120.200 -0.082 0.000 2.107 44 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 44 E C 1.944 178.468 176.600 -0.128 0.000 0.982 44 E CA 0.724 57.004 56.400 -0.200 0.000 0.809 44 E CB 0.167 29.829 29.700 -0.063 0.000 0.756 44 E HN 0.126 nan 8.360 nan 0.000 0.459 45 A N 0.963 123.801 122.820 0.030 0.000 1.872 45 A HA -0.108 4.212 4.320 -0.001 0.000 0.214 45 A C 2.113 179.770 177.584 0.123 0.000 1.187 45 A CA 0.986 53.082 52.037 0.098 0.000 0.614 45 A CB -0.499 18.543 19.000 0.071 0.000 0.826 45 A HN 0.287 nan 8.150 nan 0.000 0.442 46 I N -1.947 118.676 120.570 0.088 0.000 2.394 46 I HA -0.223 3.946 4.170 -0.001 0.000 0.251 46 I C 2.420 178.672 176.117 0.226 0.000 1.136 46 I CA 1.385 62.769 61.300 0.139 0.000 1.425 46 I CB -0.287 37.752 38.000 0.065 0.000 1.079 46 I HN 0.520 nan 8.210 nan 0.000 0.425 47 Y N 0.487 120.768 120.300 -0.032 0.000 2.314 47 Y HA -0.223 4.326 4.550 -0.002 0.000 0.293 47 Y C 1.900 177.779 175.900 -0.036 0.000 1.129 47 Y CA 1.480 59.523 58.100 -0.095 0.000 1.201 47 Y CB -0.098 38.186 38.460 -0.294 0.000 0.999 47 Y HN 0.106 nan 8.280 nan 0.000 0.541 48 Y N -1.828 118.470 120.300 -0.003 0.000 2.500 48 Y HA 0.010 4.560 4.550 -0.000 0.000 0.270 48 Y C 1.918 177.772 175.900 -0.077 0.000 1.134 48 Y CA -0.545 57.467 58.100 -0.148 0.000 1.293 48 Y CB -1.214 37.231 38.460 -0.025 0.000 1.063 48 Y HN 0.192 nan 8.280 nan 0.000 0.534 49 F N 1.754 121.713 119.950 0.015 0.000 2.008 49 F HA -0.339 4.187 4.527 -0.001 0.000 0.297 49 F C 2.167 177.890 175.800 -0.129 0.000 1.156 49 F CA 2.109 60.063 58.000 -0.077 0.000 1.191 49 F CB -0.386 38.584 39.000 -0.050 0.000 0.955 49 F HN -0.137 nan 8.300 nan 0.000 0.497 50 K N 0.103 120.305 120.400 -0.330 0.000 2.107 50 K HA -0.287 4.032 4.320 -0.001 0.000 0.211 50 K C 2.169 178.773 176.600 0.007 0.000 1.049 50 K CA 1.601 57.616 56.287 -0.454 0.000 0.927 50 K CB -0.716 31.606 32.500 -0.296 0.000 0.714 50 K HN 0.466 nan 8.250 nan 0.000 0.452 51 A N 1.948 124.815 122.820 0.078 0.000 1.826 51 A HA -0.153 4.166 4.320 -0.001 0.000 0.214 51 A C 1.820 179.711 177.584 0.511 0.000 1.212 51 A CA 1.396 53.639 52.037 0.343 0.000 0.605 51 A CB -0.655 18.547 19.000 0.336 0.000 0.861 51 A HN 0.217 nan 8.150 nan 0.000 0.447 52 N N 0.222 119.155 118.700 0.388 0.000 2.133 52 N HA -0.167 4.572 4.740 -0.001 0.000 0.193 52 N C 1.638 177.439 175.510 0.484 0.000 1.012 52 N CA 1.500 54.826 53.050 0.461 0.000 0.871 52 N CB -0.775 37.746 38.487 0.058 0.000 1.011 52 N HN 0.239 nan 8.380 nan 0.000 0.435 53 V N 0.396 120.278 119.914 -0.052 0.000 2.469 53 V HA -0.204 3.916 4.120 -0.001 0.000 0.251 53 V C 1.465 177.550 176.094 -0.016 0.000 1.064 53 V CA 1.444 63.636 62.300 -0.180 0.000 1.066 53 V CB -0.520 30.786 31.823 -0.861 0.000 0.667 53 V HN 0.148 nan 8.190 nan 0.000 0.461 54 F N -1.290 118.742 119.950 0.136 0.000 2.558 54 F HA 0.170 4.696 4.527 -0.002 0.000 0.298 54 F C 0.987 176.748 175.800 -0.066 0.000 1.119 54 F CA 0.068 58.073 58.000 0.008 0.000 1.451 54 F CB -0.286 38.653 39.000 -0.101 0.000 1.091 54 F HN 0.067 nan 8.300 nan 0.000 0.563 55 F N 0.301 120.405 119.950 0.257 0.000 2.410 55 F HA 0.214 4.741 4.527 0.000 0.000 0.334 55 F C 1.284 177.065 175.800 -0.031 0.000 1.134 55 F CA -0.008 58.074 58.000 0.137 0.000 1.227 55 F CB 0.703 39.822 39.000 0.198 0.000 1.194 55 F HN -0.344 nan 8.300 nan 0.000 0.571 56 K N 0.191 120.663 120.400 0.120 0.000 2.387 56 K HA 0.168 4.488 4.320 -0.001 0.000 0.197 56 K C -0.452 176.133 176.600 -0.025 0.000 1.127 56 K CA 0.326 56.604 56.287 -0.014 0.000 0.950 56 K CB 0.233 32.731 32.500 -0.004 0.000 1.017 56 K HN 0.345 nan 8.250 nan 0.000 0.519 57 N N 0.617 119.365 118.700 0.080 0.000 2.444 57 N HA 0.125 4.865 4.740 -0.001 0.000 0.262 57 N C -1.528 174.045 175.510 0.105 0.000 0.974 57 N CA -0.335 52.755 53.050 0.068 0.000 0.933 57 N CB 1.281 39.810 38.487 0.071 0.000 1.137 57 N HN -0.010 nan 8.380 nan 0.000 0.498 58 Y N 0.917 121.172 120.300 -0.075 0.000 2.338 58 Y HA 0.134 4.684 4.550 -0.000 0.000 0.333 58 Y C -0.132 175.792 175.900 0.040 0.000 0.968 58 Y CA -0.886 57.184 58.100 -0.050 0.000 1.123 58 Y CB 1.212 39.606 38.460 -0.110 0.000 1.165 58 Y HN 0.447 nan 8.280 nan 0.000 0.452 59 E N 6.367 126.495 120.200 -0.121 0.000 2.152 59 E HA 0.258 4.607 4.350 -0.001 0.000 0.285 59 E C -1.093 175.576 176.600 0.115 0.000 1.043 59 E CA -0.702 55.706 56.400 0.015 0.000 0.839 59 E CB 0.561 30.229 29.700 -0.053 0.000 1.069 59 E HN 0.633 nan 8.360 nan 0.000 0.399 60 I N 6.393 127.070 120.570 0.178 0.000 2.483 60 I HA -0.062 4.108 4.170 -0.001 0.000 0.291 60 I C 1.236 177.426 176.117 0.122 0.000 1.112 60 I CA 0.285 61.712 61.300 0.211 0.000 1.350 60 I CB 0.606 38.690 38.000 0.140 0.000 1.419 60 I HN 0.531 nan 8.210 nan 0.000 0.523 61 K N 5.102 125.592 120.400 0.151 0.000 2.098 61 K HA 0.071 4.391 4.320 -0.001 0.000 0.203 61 K C 0.467 177.098 176.600 0.053 0.000 1.051 61 K CA 0.908 57.221 56.287 0.043 0.000 0.957 61 K CB -0.111 32.379 32.500 -0.017 0.000 0.738 61 K HN 0.847 nan 8.250 nan 0.000 0.447 62 N N -0.859 117.896 118.700 0.091 0.000 3.278 62 N HA 0.108 4.847 4.740 -0.001 0.000 0.307 62 N C 0.231 175.781 175.510 0.067 0.000 1.551 62 N CA -0.592 52.497 53.050 0.066 0.000 0.794 62 N CB 0.962 39.489 38.487 0.067 0.000 1.770 62 N HN -0.294 nan 8.380 nan 0.000 0.612 63 E N -0.280 119.949 120.200 0.047 0.000 2.347 63 E HA -0.054 4.295 4.350 -0.001 0.000 0.196 63 E C 1.656 178.296 176.600 0.067 0.000 1.008 63 E CA 0.864 57.284 56.400 0.033 0.000 0.852 63 E CB -0.315 29.398 29.700 0.022 0.000 0.783 63 E HN 0.616 nan 8.360 nan 0.000 0.505 64 A N 2.061 124.938 122.820 0.095 0.000 2.015 64 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 64 A C 1.723 179.402 177.584 0.159 0.000 1.163 64 A CA 1.410 53.523 52.037 0.126 0.000 0.646 64 A CB -0.205 18.873 19.000 0.129 0.000 0.806 64 A HN 0.017 nan 8.150 nan 0.000 0.448 65 D N -0.364 120.142 120.400 0.177 0.000 2.183 65 D HA -0.077 4.562 4.640 -0.001 0.000 0.203 65 D C 2.115 178.517 176.300 0.169 0.000 0.969 65 D CA 0.724 54.866 54.000 0.237 0.000 0.842 65 D CB -0.253 40.768 40.800 0.368 0.000 0.957 65 D HN 0.434 nan 8.370 nan 0.000 0.484 66 R N 0.064 120.612 120.500 0.079 0.000 2.115 66 R HA -0.021 4.318 4.340 -0.001 0.000 0.230 66 R C 2.068 178.512 176.300 0.239 0.000 1.111 66 R CA 1.006 57.093 56.100 -0.022 0.000 0.976 66 R CB -0.293 29.785 30.300 -0.370 0.000 0.870 66 R HN 0.119 nan 8.270 nan 0.000 0.445 67 T N 1.657 116.331 114.554 0.201 0.000 2.857 67 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 67 T C 1.728 176.564 174.700 0.227 0.000 1.048 67 T CA 0.667 62.906 62.100 0.232 0.000 1.139 67 T CB -0.109 68.881 68.868 0.203 0.000 0.874 67 T HN 0.055 nan 8.240 nan 0.000 0.455 68 L N 1.157 122.488 121.223 0.179 0.000 2.027 68 L HA 0.104 4.444 4.340 -0.001 0.000 0.206 68 L C 2.132 179.032 176.870 0.050 0.000 1.074 68 L CA 1.441 56.356 54.840 0.124 0.000 0.745 68 L CB -0.662 41.479 42.059 0.136 0.000 0.898 68 L HN 0.234 nan 8.230 nan 0.000 0.433 69 I N -1.544 119.067 120.570 0.068 0.000 2.118 69 I HA -0.390 3.780 4.170 -0.001 0.000 0.241 69 I C 2.405 178.603 176.117 0.135 0.000 1.070 69 I CA 1.933 63.268 61.300 0.058 0.000 1.327 69 I CB -0.523 37.634 38.000 0.262 0.000 1.034 69 I HN 0.347 nan 8.210 nan 0.000 0.405 70 Y N 1.591 122.000 120.300 0.182 0.000 2.114 70 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 70 Y C 2.365 178.284 175.900 0.031 0.000 1.165 70 Y CA 1.861 60.030 58.100 0.115 0.000 1.148 70 Y CB -0.227 38.320 38.460 0.145 0.000 0.972 70 Y HN 0.063 nan 8.280 nan 0.000 0.504 71 I N -1.099 119.540 120.570 0.115 0.000 2.315 71 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 71 I C 2.165 178.252 176.117 -0.049 0.000 1.117 71 I CA 1.641 62.963 61.300 0.037 0.000 1.404 71 I CB -0.756 37.293 38.000 0.081 0.000 1.071 71 I HN 0.200 nan 8.210 nan 0.000 0.419 72 T N 1.613 116.117 114.554 -0.084 0.000 2.746 72 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 72 T C 1.985 176.652 174.700 -0.055 0.000 1.039 72 T CA 1.260 63.304 62.100 -0.094 0.000 1.142 72 T CB -0.313 68.269 68.868 -0.476 0.000 0.866 72 T HN 0.248 nan 8.240 nan 0.000 0.444 73 L N -0.413 120.741 121.223 -0.116 0.000 2.083 73 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 73 L C 2.413 179.159 176.870 -0.207 0.000 1.083 73 L CA 1.419 56.191 54.840 -0.113 0.000 0.752 73 L CB -0.569 41.382 42.059 -0.179 0.000 0.899 73 L HN 0.252 nan 8.230 nan 0.000 0.433 74 Y N 0.769 120.799 120.300 -0.449 0.000 2.242 74 Y HA -0.196 4.354 4.550 -0.001 0.000 0.291 74 Y C 2.368 178.063 175.900 -0.341 0.000 1.137 74 Y CA 1.056 58.859 58.100 -0.495 0.000 1.181 74 Y CB -0.200 37.927 38.460 -0.554 0.000 0.989 74 Y HN 0.018 nan 8.280 nan 0.000 0.527 75 I N -0.870 119.438 120.570 -0.437 0.000 2.208 75 I HA -0.391 3.779 4.170 -0.001 0.000 0.245 75 I C 2.389 178.179 176.117 -0.546 0.000 1.097 75 I CA 1.703 62.646 61.300 -0.594 0.000 1.363 75 I CB -0.623 36.932 38.000 -0.741 0.000 1.051 75 I HN 0.121 nan 8.210 nan 0.000 0.413 76 S N 0.340 115.856 115.700 -0.307 0.000 2.374 76 S HA -0.191 4.278 4.470 -0.001 0.000 0.227 76 S C 1.867 176.356 174.600 -0.185 0.000 1.037 76 S CA 1.244 59.379 58.200 -0.109 0.000 1.024 76 S CB -0.276 62.958 63.200 0.057 0.000 0.861 76 S HN 0.428 nan 8.310 nan 0.000 0.456 77 E N 0.749 120.769 120.200 -0.301 0.000 2.077 77 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 77 E C 2.357 178.779 176.600 -0.298 0.000 0.989 77 E CA 0.910 57.149 56.400 -0.269 0.000 0.800 77 E CB -0.704 28.785 29.700 -0.352 0.000 0.746 77 E HN 0.527 nan 8.360 nan 0.000 0.452 78 C N 0.718 119.711 119.300 -0.512 0.000 2.425 78 C HA -0.066 4.394 4.460 -0.001 0.000 0.277 78 C C 2.872 177.721 174.990 -0.235 0.000 1.280 78 C CA 0.293 59.072 59.018 -0.398 0.000 1.744 78 C CB -1.175 26.258 27.740 -0.513 0.000 1.989 78 C HN 0.348 nan 8.230 nan 0.000 0.491 79 L N 0.686 121.775 121.223 -0.224 0.000 2.056 79 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 79 L C 2.633 179.468 176.870 -0.059 0.000 1.078 79 L CA 1.540 56.310 54.840 -0.117 0.000 0.749 79 L CB -0.671 41.367 42.059 -0.035 0.000 0.901 79 L HN 0.363 nan 8.230 nan 0.000 0.433 80 K N 0.107 120.476 120.400 -0.051 0.000 2.044 80 K HA -0.253 4.067 4.320 -0.001 0.000 0.210 80 K C 2.198 178.788 176.600 -0.016 0.000 1.049 80 K CA 1.630 57.905 56.287 -0.020 0.000 0.927 80 K CB -0.122 32.372 32.500 -0.011 0.000 0.713 80 K HN 0.039 nan 8.250 nan 0.000 0.443 81 K N 0.702 121.086 120.400 -0.026 0.000 2.005 81 K HA -0.026 4.294 4.320 -0.001 0.000 0.206 81 K C 1.873 178.476 176.600 0.006 0.000 1.044 81 K CA 0.618 56.904 56.287 -0.002 0.000 0.942 81 K CB -0.422 32.080 32.500 0.005 0.000 0.727 81 K HN -0.093 nan 8.250 nan 0.000 0.439 82 L N 1.966 123.182 121.223 -0.011 0.000 2.137 82 L HA -0.263 4.076 4.340 -0.001 0.000 0.213 82 L C 2.365 179.222 176.870 -0.022 0.000 1.085 82 L CA 1.733 56.581 54.840 0.013 0.000 0.760 82 L CB -0.858 41.165 42.059 -0.060 0.000 0.893 82 L HN 0.402 nan 8.230 nan 0.000 0.434 83 Q N -0.678 119.098 119.800 -0.040 0.000 2.045 83 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 83 Q C 1.512 177.505 176.000 -0.012 0.000 0.991 83 Q CA 1.739 57.518 55.803 -0.040 0.000 0.851 83 Q CB 0.013 28.739 28.738 -0.020 0.000 0.911 83 Q HN 0.247 nan 8.270 nan 0.000 0.418 84 K N 0.182 120.588 120.400 0.010 0.000 2.551 84 K HA 0.070 4.390 4.320 -0.001 0.000 0.192 84 K C 0.423 177.054 176.600 0.051 0.000 1.027 84 K CA -0.008 56.293 56.287 0.024 0.000 1.059 84 K CB -0.460 32.052 32.500 0.019 0.000 0.831 84 K HN 0.259 nan 8.250 nan 0.000 0.508 85 C N 0.885 120.237 119.300 0.088 0.000 2.470 85 C HA 0.221 4.681 4.460 -0.001 0.000 0.350 85 C C 0.935 176.030 174.990 0.176 0.000 1.341 85 C CA -0.643 58.466 59.018 0.150 0.000 2.440 85 C CB 0.043 27.944 27.740 0.268 0.000 2.295 85 C HN 0.465 nan 8.230 nan 0.000 0.645 86 N N 0.247 119.053 118.700 0.176 0.000 2.598 86 N HA 0.306 5.045 4.740 -0.001 0.000 0.295 86 N C -1.234 174.359 175.510 0.138 0.000 1.729 86 N CA -0.011 53.137 53.050 0.162 0.000 0.877 86 N CB 0.596 39.135 38.487 0.086 0.000 1.405 86 N HN 0.819 nan 8.380 nan 0.000 0.491 87 S N -1.921 113.867 115.700 0.146 0.000 2.756 87 S HA 0.117 4.587 4.470 -0.001 0.000 0.295 87 S C 0.091 174.282 174.600 -0.682 0.000 0.945 87 S CA -1.051 57.083 58.200 -0.110 0.000 0.838 87 S CB 1.147 64.296 63.200 -0.086 0.000 1.042 87 S HN 0.107 nan 8.310 nan 0.000 0.467 88 K N 1.317 121.180 120.400 -0.894 0.000 2.211 88 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 88 K C 2.010 178.236 176.600 -0.623 0.000 1.047 88 K CA 2.116 57.671 56.287 -1.220 0.000 0.935 88 K CB -0.403 31.752 32.500 -0.574 0.000 0.728 88 K HN 0.743 nan 8.250 nan 0.000 0.452 89 S N -0.004 115.481 115.700 -0.359 0.000 2.371 89 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 89 S C 2.106 176.608 174.600 -0.162 0.000 1.029 89 S CA 0.820 58.899 58.200 -0.201 0.000 0.978 89 S CB -0.267 62.856 63.200 -0.128 0.000 0.833 89 S HN 0.447 nan 8.310 nan 0.000 0.466 90 Q N 1.466 121.170 119.800 -0.160 0.000 2.079 90 Q HA -0.028 4.311 4.340 -0.001 0.000 0.200 90 Q C 2.241 178.208 176.000 -0.056 0.000 0.974 90 Q CA 1.514 57.272 55.803 -0.075 0.000 0.840 90 Q CB -0.887 27.834 28.738 -0.029 0.000 0.898 90 Q HN 0.702 nan 8.270 nan 0.000 0.430 91 G N 0.643 109.363 108.800 -0.132 0.000 2.442 91 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 91 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 91 G C 1.041 175.940 174.900 -0.002 0.000 1.141 91 G CA 0.861 45.961 45.100 -0.001 0.000 0.763 91 G HN 0.464 nan 8.290 nan 0.000 0.554 92 E N 0.221 120.379 120.200 -0.070 0.000 2.204 92 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 92 E C 2.428 179.058 176.600 0.050 0.000 0.990 92 E CA 0.615 57.012 56.400 -0.005 0.000 0.821 92 E CB 0.059 29.738 29.700 -0.035 0.000 0.750 92 E HN 0.247 nan 8.360 nan 0.000 0.477 93 K N 0.990 121.408 120.400 0.029 0.000 1.980 93 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 93 K C 2.018 178.681 176.600 0.105 0.000 1.043 93 K CA 1.042 57.364 56.287 0.059 0.000 0.938 93 K CB -0.374 32.140 32.500 0.024 0.000 0.724 93 K HN -0.021 nan 8.250 nan 0.000 0.438 94 E N 0.613 120.859 120.200 0.078 0.000 2.331 94 E HA -0.128 4.222 4.350 -0.001 0.000 0.199 94 E C 1.738 178.393 176.600 0.091 0.000 1.008 94 E CA 0.836 57.284 56.400 0.080 0.000 0.843 94 E CB -0.152 29.586 29.700 0.063 0.000 0.761 94 E HN 0.081 nan 8.360 nan 0.000 0.507 95 M N -1.409 118.251 119.600 0.099 0.000 2.254 95 M HA -0.043 4.437 4.480 -0.001 0.000 0.265 95 M C 1.711 178.076 176.300 0.109 0.000 1.066 95 M CA 1.137 56.493 55.300 0.093 0.000 1.123 95 M CB -0.350 32.299 32.600 0.082 0.000 1.388 95 M HN 0.224 nan 8.290 nan 0.000 0.425 96 Y N -0.119 120.200 120.300 0.031 0.000 2.184 96 Y HA -0.150 4.399 4.550 -0.000 0.000 0.290 96 Y C 2.147 178.058 175.900 0.019 0.000 1.129 96 Y CA 2.013 60.124 58.100 0.018 0.000 1.144 96 Y CB -0.588 37.900 38.460 0.048 0.000 0.995 96 Y HN 0.157 nan 8.280 nan 0.000 0.513 97 T N 1.579 116.229 114.554 0.160 0.000 2.803 97 T HA -0.169 4.180 4.350 -0.001 0.000 0.269 97 T C 1.825 176.523 174.700 -0.004 0.000 1.052 97 T CA 1.395 63.538 62.100 0.072 0.000 1.136 97 T CB -0.337 68.594 68.868 0.105 0.000 0.864 97 T HN 0.206 nan 8.240 nan 0.000 0.467 98 L N 0.771 122.023 121.223 0.048 0.000 2.131 98 L HA 0.157 4.497 4.340 -0.001 0.000 0.206 98 L C 2.798 179.780 176.870 0.187 0.000 1.087 98 L CA 1.542 56.465 54.840 0.138 0.000 0.767 98 L CB -1.541 40.639 42.059 0.203 0.000 0.917 98 L HN 0.357 nan 8.230 nan 0.000 0.441 99 G N -0.221 108.602 108.800 0.038 0.000 2.448 99 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.219 99 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.219 99 G C 1.492 176.287 174.900 -0.175 0.000 1.127 99 G CA 0.276 45.321 45.100 -0.092 0.000 0.766 99 G HN 0.234 nan 8.290 nan 0.000 0.552 100 I N 2.120 122.540 120.570 -0.249 0.000 2.333 100 I HA -0.010 4.159 4.170 -0.001 0.000 0.246 100 I C 1.694 177.730 176.117 -0.135 0.000 1.106 100 I CA 0.698 61.855 61.300 -0.239 0.000 1.411 100 I CB -1.665 36.151 38.000 -0.307 0.000 1.082 100 I HN 0.136 nan 8.210 nan 0.000 0.420 101 T N 1.358 115.831 114.554 -0.135 0.000 2.923 101 T HA -0.097 4.253 4.350 -0.001 0.000 0.304 101 T C 0.595 175.173 174.700 -0.203 0.000 1.044 101 T CA -0.218 61.757 62.100 -0.209 0.000 1.141 101 T CB 0.174 68.827 68.868 -0.358 0.000 1.023 101 T HN 0.154 nan 8.240 nan 0.000 0.533 102 N N 2.671 121.267 118.700 -0.173 0.000 2.605 102 N HA 0.152 4.892 4.740 -0.001 0.000 0.258 102 N C -0.579 174.884 175.510 -0.077 0.000 1.156 102 N CA -0.082 52.919 53.050 -0.081 0.000 1.008 102 N CB -0.226 38.229 38.487 -0.053 0.000 1.354 102 N HN 0.498 nan 8.380 nan 0.000 0.509 103 F N 2.824 122.784 119.950 0.017 0.000 2.490 103 F HA 0.197 4.724 4.527 -0.000 0.000 0.336 103 F C -1.057 174.789 175.800 0.076 0.000 1.178 103 F CA -1.088 56.948 58.000 0.060 0.000 1.301 103 F CB 0.119 39.175 39.000 0.093 0.000 1.175 103 F HN 0.349 nan 8.300 nan 0.000 0.593 104 P HA 0.222 nan 4.420 nan 0.000 0.272 104 P C -0.832 176.612 177.300 0.239 0.000 1.223 104 P CA -0.038 63.205 63.100 0.237 0.000 0.784 104 P CB 1.031 32.883 31.700 0.254 0.000 0.923 105 I N -2.716 117.855 120.570 0.002 0.000 2.957 105 I HA 0.591 4.761 4.170 -0.001 0.000 0.310 105 I C -2.839 172.855 176.117 -0.704 0.000 1.063 105 I CA -3.719 57.362 61.300 -0.364 0.000 1.033 105 I CB 1.716 39.576 38.000 -0.234 0.000 1.230 105 I HN -0.014 nan 8.210 nan 0.000 0.447 106 P HA 0.023 nan 4.420 nan 0.000 0.257 106 P C 0.670 177.817 177.300 -0.255 0.000 1.153 106 P CA 1.782 64.385 63.100 -0.829 0.000 0.762 106 P CB 0.138 31.561 31.700 -0.463 0.000 0.743 107 G N 1.952 110.720 108.800 -0.053 0.000 2.176 107 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.232 107 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.232 107 G C -0.017 174.903 174.900 0.033 0.000 0.986 107 G CA -0.375 44.735 45.100 0.016 0.000 0.643 107 G HN 0.531 nan 8.290 nan 0.000 0.522 108 E N 0.576 120.804 120.200 0.047 0.000 2.222 108 E HA 0.467 4.816 4.350 -0.001 0.000 0.267 108 E C -2.737 173.931 176.600 0.113 0.000 0.963 108 E CA -2.164 54.276 56.400 0.067 0.000 0.837 108 E CB 1.712 31.443 29.700 0.052 0.000 1.183 108 E HN 0.030 nan 8.360 nan 0.000 0.403 109 P HA 0.114 nan 4.420 nan 0.000 0.276 109 P C 0.270 177.627 177.300 0.095 0.000 1.264 109 P CA 0.538 63.687 63.100 0.080 0.000 0.769 109 P CB 0.552 32.284 31.700 0.053 0.000 0.840 110 G N 2.989 111.853 108.800 0.107 0.000 2.336 110 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.194 110 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.194 110 G C -0.245 174.737 174.900 0.137 0.000 0.999 110 G CA -0.670 44.493 45.100 0.105 0.000 0.669 110 G HN 0.474 nan 8.290 nan 0.000 0.482 111 F N 3.440 123.408 119.950 0.030 0.000 2.445 111 F HA 0.596 5.122 4.527 -0.002 0.000 0.359 111 F C -0.647 175.153 175.800 0.001 0.000 1.101 111 F CA -2.026 55.981 58.000 0.012 0.000 1.177 111 F CB 1.678 40.675 39.000 -0.004 0.000 1.110 111 F HN -0.097 nan 8.300 nan 0.000 0.522 112 P HA -0.134 nan 4.420 nan 0.000 0.218 112 P C 0.107 177.181 177.300 -0.377 0.000 1.148 112 P CA 1.559 64.374 63.100 -0.474 0.000 0.822 112 P CB 0.109 31.526 31.700 -0.472 0.000 0.784 113 L N -1.341 119.552 121.223 -0.550 0.000 3.083 113 L HA 0.290 4.630 4.340 -0.001 0.000 0.286 113 L C 0.879 177.944 176.870 0.325 0.000 1.307 113 L CA -0.306 54.521 54.840 -0.021 0.000 0.897 113 L CB 0.023 42.157 42.059 0.126 0.000 1.306 113 L HN -0.177 nan 8.230 nan 0.000 0.569 114 N N 1.362 120.250 118.700 0.314 0.000 2.430 114 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 114 N C 1.738 177.396 175.510 0.247 0.000 1.032 114 N CA 1.259 54.515 53.050 0.343 0.000 0.893 114 N CB 0.341 38.977 38.487 0.248 0.000 0.957 114 N HN 0.544 nan 8.380 nan 0.000 0.442 115 A N -0.040 122.902 122.820 0.203 0.000 2.072 115 A HA 0.136 4.456 4.320 -0.001 0.000 0.216 115 A C 2.143 179.827 177.584 0.167 0.000 1.156 115 A CA 0.346 52.473 52.037 0.150 0.000 0.701 115 A CB 0.036 19.101 19.000 0.108 0.000 0.816 115 A HN 0.159 nan 8.150 nan 0.000 0.458 116 I N -2.245 118.474 120.570 0.248 0.000 2.810 116 I HA 0.068 4.238 4.170 -0.001 0.000 0.262 116 I C -0.059 176.169 176.117 0.185 0.000 1.131 116 I CA 0.162 61.587 61.300 0.209 0.000 1.453 116 I CB 0.051 38.189 38.000 0.230 0.000 1.161 116 I HN 0.185 nan 8.210 nan 0.000 0.444 117 Y N 1.647 122.069 120.300 0.203 0.000 2.316 117 Y HA 0.499 5.050 4.550 0.002 0.000 0.331 117 Y C 0.657 176.607 175.900 0.084 0.000 1.083 117 Y CA -1.228 56.970 58.100 0.163 0.000 1.206 117 Y CB 0.595 39.193 38.460 0.230 0.000 1.195 117 Y HN -0.023 nan 8.280 nan 0.000 0.497 118 A N 4.226 127.137 122.820 0.153 0.000 2.371 118 A HA 0.318 4.638 4.320 -0.001 0.000 0.257 118 A C 0.100 177.719 177.584 0.058 0.000 1.089 118 A CA -0.744 51.344 52.037 0.085 0.000 0.794 118 A CB 0.254 19.282 19.000 0.045 0.000 1.029 118 A HN 0.759 nan 8.150 nan 0.000 0.488 119 K N 2.594 123.014 120.400 0.034 0.000 2.174 119 K HA 0.356 4.676 4.320 -0.001 0.000 0.275 119 K C -2.346 174.249 176.600 -0.008 0.000 1.015 119 K CA -1.723 54.564 56.287 -0.000 0.000 0.933 119 K CB 0.617 33.122 32.500 0.009 0.000 1.025 119 K HN 0.503 nan 8.250 nan 0.000 0.463 120 P HA -0.030 nan 4.420 nan 0.000 0.263 120 P C -0.341 176.952 177.300 -0.012 0.000 1.195 120 P CA 0.145 63.232 63.100 -0.022 0.000 0.762 120 P CB 1.109 32.789 31.700 -0.033 0.000 0.799 121 A N 3.851 126.666 122.820 -0.008 0.000 2.168 121 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 121 A C 0.798 178.379 177.584 -0.005 0.000 1.152 121 A CA 1.131 53.166 52.037 -0.004 0.000 0.716 121 A CB -0.796 18.202 19.000 -0.003 0.000 0.794 121 A HN 0.819 nan 8.150 nan 0.000 0.465 122 N N -4.022 114.673 118.700 -0.009 0.000 3.308 122 N HA 0.269 5.009 4.740 -0.001 0.000 0.276 122 N C -0.169 175.335 175.510 -0.010 0.000 1.533 122 N CA -0.346 52.699 53.050 -0.008 0.000 0.878 122 N CB 0.368 38.851 38.487 -0.007 0.000 1.566 122 N HN -0.214 nan 8.380 nan 0.000 0.546 123 K N -0.359 120.036 120.400 -0.009 0.000 2.209 123 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 123 K C 1.590 178.183 176.600 -0.011 0.000 1.048 123 K CA 1.605 57.887 56.287 -0.009 0.000 0.940 123 K CB -0.058 32.438 32.500 -0.007 0.000 0.729 123 K HN 0.617 nan 8.250 nan 0.000 0.451 124 Q N 0.096 119.889 119.800 -0.011 0.000 2.062 124 Q HA -0.103 4.236 4.340 -0.001 0.000 0.196 124 Q C 1.649 177.640 176.000 -0.016 0.000 0.967 124 Q CA 1.255 57.050 55.803 -0.012 0.000 0.832 124 Q CB -0.004 28.727 28.738 -0.012 0.000 0.899 124 Q HN 0.400 nan 8.270 nan 0.000 0.442 125 E N 0.542 120.732 120.200 -0.017 0.000 2.085 125 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 125 E C 1.572 178.158 176.600 -0.023 0.000 0.994 125 E CA 1.448 57.836 56.400 -0.021 0.000 0.801 125 E CB -0.029 29.659 29.700 -0.020 0.000 0.743 125 E HN 0.419 nan 8.360 nan 0.000 0.453 126 D N 0.431 120.817 120.400 -0.023 0.000 2.104 126 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 126 D C 1.693 177.979 176.300 -0.024 0.000 0.994 126 D CA 1.383 55.366 54.000 -0.027 0.000 0.830 126 D CB 0.158 40.945 40.800 -0.023 0.000 0.959 126 D HN 0.181 nan 8.370 nan 0.000 0.452 127 E N -0.454 119.736 120.200 -0.017 0.000 2.107 127 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 127 E C 2.360 178.955 176.600 -0.007 0.000 0.982 127 E CA 0.609 57.002 56.400 -0.012 0.000 0.809 127 E CB 0.171 29.866 29.700 -0.008 0.000 0.756 127 E HN 0.226 nan 8.360 nan 0.000 0.459 128 V N 1.846 121.755 119.914 -0.009 0.000 2.244 128 V HA -0.292 3.828 4.120 -0.001 0.000 0.244 128 V C 2.480 178.584 176.094 0.016 0.000 1.042 128 V CA 1.927 64.225 62.300 -0.004 0.000 1.006 128 V CB -0.473 31.337 31.823 -0.023 0.000 0.641 128 V HN 0.299 nan 8.190 nan 0.000 0.446 129 M N -0.365 119.236 119.600 0.002 0.000 2.082 129 M HA -0.287 4.192 4.480 -0.001 0.000 0.258 129 M C 2.411 178.699 176.300 -0.020 0.000 1.069 129 M CA 2.056 57.359 55.300 0.006 0.000 1.102 129 M CB -0.182 32.395 32.600 -0.039 0.000 1.336 129 M HN 0.134 nan 8.290 nan 0.000 0.404 130 R N 0.202 120.682 120.500 -0.033 0.000 2.094 130 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 130 R C 2.231 178.512 176.300 -0.033 0.000 1.137 130 R CA 2.304 58.379 56.100 -0.041 0.000 0.943 130 R CB -0.877 29.407 30.300 -0.028 0.000 0.850 130 R HN 0.614 nan 8.270 nan 0.000 0.433 131 A N -0.910 121.909 122.820 -0.001 0.000 1.930 131 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 131 A C 2.004 179.619 177.584 0.052 0.000 1.175 131 A CA 1.297 53.344 52.037 0.017 0.000 0.627 131 A CB -0.720 18.299 19.000 0.032 0.000 0.815 131 A HN 0.502 nan 8.150 nan 0.000 0.443 132 Y N 0.107 120.358 120.300 -0.083 0.000 2.242 132 Y HA -0.088 4.461 4.550 -0.001 0.000 0.291 132 Y C 1.794 177.614 175.900 -0.134 0.000 1.137 132 Y CA 1.056 59.102 58.100 -0.090 0.000 1.181 132 Y CB -0.276 38.130 38.460 -0.091 0.000 0.989 132 Y HN 0.186 nan 8.280 nan 0.000 0.527 133 L N 0.491 121.544 121.223 -0.283 0.000 2.056 133 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 133 L C 2.594 179.290 176.870 -0.291 0.000 1.078 133 L CA 1.785 56.367 54.840 -0.430 0.000 0.749 133 L CB -1.486 40.336 42.059 -0.394 0.000 0.901 133 L HN 0.314 nan 8.230 nan 0.000 0.433 134 Q N -0.883 118.801 119.800 -0.192 0.000 2.119 134 Q HA -0.247 4.092 4.340 -0.001 0.000 0.201 134 Q C 2.246 178.107 176.000 -0.232 0.000 0.972 134 Q CA 1.484 57.173 55.803 -0.191 0.000 0.847 134 Q CB 0.079 28.740 28.738 -0.128 0.000 0.903 134 Q HN 0.556 nan 8.270 nan 0.000 0.433 135 Q N 0.030 119.731 119.800 -0.166 0.000 2.084 135 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 135 Q C 2.155 178.051 176.000 -0.173 0.000 0.978 135 Q CA 1.153 56.890 55.803 -0.109 0.000 0.844 135 Q CB -0.016 28.742 28.738 0.035 0.000 0.898 135 Q HN 0.434 nan 8.270 nan 0.000 0.426 136 L N 0.042 121.101 121.223 -0.273 0.000 2.012 136 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 136 L C 2.697 179.430 176.870 -0.228 0.000 1.073 136 L CA 1.388 56.078 54.840 -0.250 0.000 0.748 136 L CB -0.465 41.383 42.059 -0.351 0.000 0.891 136 L HN 0.228 nan 8.230 nan 0.000 0.431 137 R N -0.509 119.762 120.500 -0.382 0.000 2.083 137 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 137 R C 2.371 178.514 176.300 -0.262 0.000 1.137 137 R CA 1.252 56.995 56.100 -0.595 0.000 0.951 137 R CB -0.348 29.428 30.300 -0.873 0.000 0.851 137 R HN 0.443 nan 8.270 nan 0.000 0.434 138 Q N 0.456 120.010 119.800 -0.410 0.000 2.050 138 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 138 Q C 2.010 177.724 176.000 -0.477 0.000 0.980 138 Q CA 1.469 56.852 55.803 -0.700 0.000 0.840 138 Q CB -0.178 27.705 28.738 -1.425 0.000 0.898 138 Q HN 0.251 nan 8.270 nan 0.000 0.424 139 E N 0.058 120.139 120.200 -0.198 0.000 2.106 139 E HA -0.089 4.261 4.350 -0.001 0.000 0.192 139 E C 1.901 178.546 176.600 0.075 0.000 0.984 139 E CA 1.455 57.934 56.400 0.131 0.000 0.806 139 E CB -0.141 29.661 29.700 0.171 0.000 0.750 139 E HN 0.229 nan 8.360 nan 0.000 0.458 140 T N -0.598 113.975 114.554 0.031 0.000 2.595 140 T HA -0.142 4.207 4.350 -0.001 0.000 0.264 140 T C 1.757 176.476 174.700 0.032 0.000 1.058 140 T CA 1.668 63.799 62.100 0.052 0.000 1.166 140 T CB -0.947 68.009 68.868 0.147 0.000 0.863 140 T HN 0.435 nan 8.240 nan 0.000 0.415 141 G N 0.901 109.754 108.800 0.089 0.000 2.499 141 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.221 141 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.221 141 G C 1.503 176.415 174.900 0.020 0.000 1.109 141 G CA 0.800 45.915 45.100 0.025 0.000 0.749 141 G HN 0.382 nan 8.290 nan 0.000 0.568 142 L N 0.131 121.395 121.223 0.070 0.000 2.049 142 L HA 0.225 4.565 4.340 -0.001 0.000 0.203 142 L C 2.879 179.778 176.870 0.048 0.000 1.074 142 L CA 1.368 56.274 54.840 0.110 0.000 0.749 142 L CB -0.452 41.757 42.059 0.251 0.000 0.907 142 L HN 0.089 nan 8.230 nan 0.000 0.439 143 R N -0.670 119.851 120.500 0.034 0.000 2.115 143 R HA -0.080 4.259 4.340 -0.001 0.000 0.230 143 R C 2.049 178.305 176.300 -0.073 0.000 1.111 143 R CA 1.118 57.216 56.100 -0.004 0.000 0.976 143 R CB -0.550 29.753 30.300 0.004 0.000 0.870 143 R HN 0.346 nan 8.270 nan 0.000 0.445 144 L N 0.598 121.745 121.223 -0.127 0.000 2.217 144 L HA -0.118 4.221 4.340 -0.001 0.000 0.211 144 L C 2.015 178.724 176.870 -0.268 0.000 1.107 144 L CA 1.402 56.071 54.840 -0.285 0.000 0.783 144 L CB -0.679 41.177 42.059 -0.339 0.000 0.919 144 L HN 0.298 nan 8.230 nan 0.000 0.442 145 C N 1.073 120.312 119.300 -0.103 0.000 2.446 145 C HA -0.121 4.339 4.460 -0.001 0.000 0.279 145 C C 2.652 177.695 174.990 0.089 0.000 1.366 145 C CA 0.994 60.029 59.018 0.027 0.000 1.763 145 C CB -0.742 27.026 27.740 0.045 0.000 1.929 145 C HN 0.728 nan 8.230 nan 0.000 0.509 146 E N -0.263 119.941 120.200 0.008 0.000 2.299 146 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 146 E C 1.917 178.530 176.600 0.022 0.000 0.998 146 E CA 0.526 56.946 56.400 0.034 0.000 0.851 146 E CB -0.111 29.598 29.700 0.015 0.000 0.795 146 E HN 0.442 nan 8.360 nan 0.000 0.492 147 K N 1.097 121.441 120.400 -0.093 0.000 1.995 147 K HA 0.005 4.324 4.320 -0.001 0.000 0.207 147 K C 2.292 178.765 176.600 -0.211 0.000 1.041 147 K CA 1.090 57.297 56.287 -0.133 0.000 0.942 147 K CB -0.618 31.682 32.500 -0.334 0.000 0.731 147 K HN 0.053 nan 8.250 nan 0.000 0.439 148 V N 1.459 121.021 119.914 -0.586 0.000 2.527 148 V HA -0.205 3.914 4.120 -0.001 0.000 0.255 148 V C 1.022 176.928 176.094 -0.313 0.000 1.081 148 V CA 1.349 63.297 62.300 -0.586 0.000 1.092 148 V CB -0.552 30.889 31.823 -0.637 0.000 0.673 148 V HN 0.061 nan 8.190 nan 0.000 0.470 149 F N 0.118 120.030 119.950 -0.063 0.000 2.408 149 F HA 0.434 4.961 4.527 -0.001 0.000 0.344 149 F C 0.439 176.270 175.800 0.051 0.000 1.112 149 F CA -0.903 57.102 58.000 0.008 0.000 1.096 149 F CB 0.965 39.957 39.000 -0.013 0.000 1.129 149 F HN -0.046 nan 8.300 nan 0.000 0.486 156 P HA 0.043 nan 4.420 nan 0.000 0.280 156 P C -0.244 176.950 177.300 -0.177 0.000 1.300 156 P CA -0.175 62.588 63.100 -0.562 0.000 0.785 156 P CB 1.262 32.624 31.700 -0.564 0.000 0.874 157 S N 3.404 119.079 115.700 -0.042 0.000 2.626 157 S HA -0.075 4.394 4.470 -0.001 0.000 0.303 157 S C 1.493 176.145 174.600 0.087 0.000 1.256 157 S CA -0.126 58.157 58.200 0.139 0.000 1.069 157 S CB 0.144 63.568 63.200 0.372 0.000 0.807 157 S HN 0.452 nan 8.310 nan 0.000 0.500 158 K N 3.711 124.048 120.400 -0.105 0.000 2.360 158 K HA -0.112 4.207 4.320 -0.001 0.000 0.201 158 K C 0.875 177.272 176.600 -0.338 0.000 1.046 158 K CA 1.287 57.402 56.287 -0.287 0.000 0.945 158 K CB -0.231 31.981 32.500 -0.481 0.000 0.750 158 K HN 0.743 nan 8.250 nan 0.000 0.464 159 W N -0.472 120.881 121.300 0.089 0.000 3.077 159 W HA 0.092 4.751 4.660 -0.001 0.000 0.245 159 W C 0.836 177.398 176.519 0.073 0.000 1.316 159 W CA -0.366 57.005 57.345 0.044 0.000 1.537 159 W CB -0.085 29.370 29.460 -0.008 0.000 1.131 159 W HN 0.140 nan 8.180 nan 0.000 0.695 160 W N -1.528 119.956 121.300 0.306 0.000 3.063 160 W HA -0.009 4.650 4.660 -0.001 0.000 0.246 160 W C 2.336 179.013 176.519 0.262 0.000 1.145 160 W CA 0.944 58.478 57.345 0.315 0.000 1.510 160 W CB -0.533 28.978 29.460 0.085 0.000 0.904 160 W HN -0.393 nan 8.180 nan 0.000 0.679 161 T N 0.014 114.742 114.554 0.291 0.000 2.833 161 T HA -0.288 4.062 4.350 -0.001 0.000 0.269 161 T C 1.641 176.390 174.700 0.081 0.000 1.054 161 T CA 1.559 63.733 62.100 0.124 0.000 1.135 161 T CB -1.260 67.607 68.868 -0.001 0.000 0.869 161 T HN 0.380 nan 8.240 nan 0.000 0.466 162 C N 0.589 119.889 119.300 0.001 0.000 2.413 162 C HA 0.072 4.531 4.460 -0.001 0.000 0.292 162 C C 2.026 176.862 174.990 -0.257 0.000 1.435 162 C CA -0.384 58.518 59.018 -0.193 0.000 1.791 162 C CB -2.311 25.212 27.740 -0.363 0.000 1.784 162 C HN 0.406 nan 8.230 nan 0.000 0.548 163 F N 0.242 120.223 119.950 0.051 0.000 2.754 163 F HA 0.161 4.687 4.527 -0.001 0.000 0.297 163 F C 2.423 178.252 175.800 0.048 0.000 1.122 163 F CA 0.683 58.714 58.000 0.052 0.000 1.400 163 F CB -0.593 38.525 39.000 0.197 0.000 1.117 163 F HN 0.117 nan 8.300 nan 0.000 0.587 164 V N 1.307 121.335 119.914 0.189 0.000 2.363 164 V HA -0.376 3.743 4.120 -0.001 0.000 0.254 164 V C 2.024 178.155 176.094 0.062 0.000 1.074 164 V CA 2.276 64.638 62.300 0.104 0.000 1.069 164 V CB -0.278 31.574 31.823 0.049 0.000 0.659 164 V HN 0.366 nan 8.190 nan 0.000 0.455 165 K N -0.728 119.690 120.400 0.029 0.000 2.365 165 K HA 0.077 4.397 4.320 -0.001 0.000 0.197 165 K C 0.989 177.588 176.600 -0.002 0.000 1.042 165 K CA 0.132 56.420 56.287 0.002 0.000 0.987 165 K CB 0.041 32.527 32.500 -0.025 0.000 0.779 165 K HN 0.469 nan 8.250 nan 0.000 0.484 166 R N 1.596 122.098 120.500 0.004 0.000 2.459 166 R HA 0.194 4.533 4.340 -0.001 0.000 0.281 166 R C -0.263 176.048 176.300 0.018 0.000 1.050 166 R CA -0.045 56.035 56.100 -0.034 0.000 1.055 166 R CB 0.879 31.084 30.300 -0.157 0.000 1.045 166 R HN 0.085 nan 8.270 nan 0.000 0.495 167 Q N 2.447 122.248 119.800 0.002 0.000 2.292 167 Q HA 0.200 4.540 4.340 -0.001 0.000 0.270 167 Q C -1.136 174.911 176.000 0.079 0.000 1.024 167 Q CA -0.769 55.062 55.803 0.047 0.000 0.768 167 Q CB 2.044 30.794 28.738 0.020 0.000 1.250 167 Q HN 0.412 nan 8.270 nan 0.000 0.447 168 F N 4.124 124.044 119.950 -0.050 0.000 2.590 168 F HA -0.050 4.476 4.527 -0.002 0.000 0.389 168 F C 0.933 176.723 175.800 -0.016 0.000 1.049 168 F CA 0.863 58.838 58.000 -0.041 0.000 1.199 168 F CB 0.119 39.086 39.000 -0.055 0.000 1.058 168 F HN 0.829 nan 8.300 nan 0.000 0.556 169 M N 4.266 123.610 119.600 -0.428 0.000 2.703 169 M HA -0.435 4.044 4.480 -0.001 0.000 0.186 169 M C 0.522 176.734 176.300 -0.148 0.000 0.582 169 M CA 1.142 56.233 55.300 -0.350 0.000 0.578 169 M CB -1.859 30.443 32.600 -0.497 0.000 2.115 169 M HN 0.762 nan 8.290 nan 0.000 0.611 170 N N -0.835 117.817 118.700 -0.081 0.000 2.741 170 N HA -0.126 4.614 4.740 -0.001 0.000 0.250 170 N C -0.433 175.051 175.510 -0.043 0.000 1.115 170 N CA 1.301 54.324 53.050 -0.045 0.000 0.724 170 N CB -0.343 38.120 38.487 -0.040 0.000 1.090 170 N HN 0.523 nan 8.380 nan 0.000 0.558 171 K N 0.192 120.566 120.400 -0.043 0.000 2.258 171 K HA 0.649 4.968 4.320 -0.001 0.000 0.236 171 K C 0.158 176.734 176.600 -0.040 0.000 1.008 171 K CA -0.494 55.760 56.287 -0.056 0.000 0.869 171 K CB 2.190 34.639 32.500 -0.086 0.000 1.171 171 K HN 0.059 nan 8.250 nan 0.000 0.447 172 S N 0.807 116.465 115.700 -0.069 0.000 2.603 172 S HA 0.274 4.743 4.470 -0.001 0.000 0.274 172 S C 0.559 175.111 174.600 -0.080 0.000 1.168 172 S CA -0.650 57.518 58.200 -0.054 0.000 0.963 172 S CB 0.585 63.775 63.200 -0.017 0.000 1.078 172 S HN 0.572 nan 8.310 nan 0.000 0.477 173 L N 2.660 123.823 121.223 -0.101 0.000 2.549 173 L HA 0.046 4.386 4.340 -0.001 0.000 0.230 173 L C 0.776 177.716 176.870 0.117 0.000 1.162 173 L CA 0.771 55.561 54.840 -0.083 0.000 0.834 173 L CB -0.265 41.635 42.059 -0.265 0.000 0.947 173 L HN 0.518 nan 8.230 nan 0.000 0.452 174 S N 0.000 115.761 115.700 0.102 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 174 S CA 0.000 58.283 58.200 0.138 0.000 1.107 174 S CB 0.000 63.302 63.200 0.169 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517