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 3ijm_1_A DATA FIRST_RESID 3 DATA SEQUENCE YSHPISLKTL VQEDDIGVNA PIIHQSVIAR LTAGLYPLYQ SKKIPFEPLP DATA SEQUENCE ETXLTEGYSS PVPDVLLYDH QTEEAKVIIE VCQNSGLKHD TSKIVKLIED DATA SEQUENCE NAYGILEGFV FNYKTQQWLR YRLGDGGVAT NSSFSEVLQV DLNTFV 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.798 175.900 -0.170 0.000 1.272 3 Y CA 0.000 58.051 58.100 -0.081 0.000 1.940 3 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 4 S N 1.807 117.518 115.700 0.017 0.000 2.580 4 S HA 0.371 4.842 4.470 0.001 0.000 0.274 4 S C -0.646 173.903 174.600 -0.085 0.000 1.329 4 S CA -0.686 57.481 58.200 -0.054 0.000 1.036 4 S CB 0.466 63.673 63.200 0.011 0.000 0.919 4 S HN 0.589 nan 8.310 nan 0.000 0.515 5 H N 2.753 121.877 119.070 0.090 0.000 2.690 5 H HA 0.242 4.799 4.556 0.001 0.000 0.314 5 H C -1.388 173.972 175.328 0.054 0.000 1.069 5 H CA -1.653 54.437 56.048 0.069 0.000 1.436 5 H CB 0.751 30.551 29.762 0.064 0.000 1.462 5 H HN 0.583 nan 8.280 nan 0.000 0.511 6 P HA -0.071 nan 4.420 nan 0.000 0.216 6 P C 0.072 177.425 177.300 0.088 0.000 1.150 6 P CA 1.356 64.516 63.100 0.099 0.000 0.843 6 P CB 0.444 32.189 31.700 0.074 0.000 0.787 7 I N -1.300 119.326 120.570 0.093 0.000 2.447 7 I HA 0.172 4.343 4.170 0.001 0.000 0.287 7 I C 0.301 176.461 176.117 0.072 0.000 1.023 7 I CA -1.016 60.323 61.300 0.065 0.000 1.083 7 I CB 1.981 40.000 38.000 0.032 0.000 1.245 7 I HN -0.182 nan 8.210 nan 0.000 0.434 8 S N 5.594 121.342 115.700 0.079 0.000 2.593 8 S HA 0.350 4.821 4.470 0.001 0.000 0.269 8 S C 1.098 175.727 174.600 0.048 0.000 1.334 8 S CA -0.670 57.581 58.200 0.084 0.000 1.015 8 S CB 1.155 64.413 63.200 0.096 0.000 0.912 8 S HN 0.624 nan 8.310 nan 0.000 0.541 9 L N 0.951 122.204 121.223 0.050 0.000 2.079 9 L HA -0.136 4.205 4.340 0.001 0.000 0.210 9 L C 2.792 179.710 176.870 0.080 0.000 1.081 9 L CA 1.845 56.720 54.840 0.059 0.000 0.752 9 L CB -0.613 41.523 42.059 0.128 0.000 0.896 9 L HN 0.861 nan 8.230 nan 0.000 0.433 10 K N -0.208 120.246 120.400 0.091 0.000 2.032 10 K HA -0.196 4.125 4.320 0.001 0.000 0.209 10 K C 2.017 178.652 176.600 0.059 0.000 1.048 10 K CA 2.084 58.417 56.287 0.077 0.000 0.927 10 K CB -0.117 32.429 32.500 0.076 0.000 0.712 10 K HN 0.169 nan 8.250 nan 0.000 0.441 11 T N 1.587 116.172 114.554 0.053 0.000 2.708 11 T HA -0.109 4.242 4.350 0.001 0.000 0.266 11 T C 1.757 176.476 174.700 0.033 0.000 1.037 11 T CA 1.432 63.556 62.100 0.041 0.000 1.146 11 T CB -0.186 68.706 68.868 0.040 0.000 0.865 11 T HN 0.148 nan 8.240 nan 0.000 0.435 12 L N 0.718 121.958 121.223 0.027 0.000 2.013 12 L HA -0.140 4.201 4.340 0.001 0.000 0.212 12 L C 2.676 179.564 176.870 0.029 0.000 1.073 12 L CA 1.160 56.008 54.840 0.014 0.000 0.753 12 L CB -0.757 41.292 42.059 -0.016 0.000 0.890 12 L HN 0.159 nan 8.230 nan 0.000 0.432 13 V N -0.669 119.278 119.914 0.054 0.000 2.343 13 V HA -0.317 3.804 4.120 0.001 0.000 0.247 13 V C 2.445 178.568 176.094 0.049 0.000 1.051 13 V CA 1.704 64.049 62.300 0.076 0.000 1.036 13 V CB -0.557 31.327 31.823 0.102 0.000 0.654 13 V HN 0.491 nan 8.190 nan 0.000 0.451 14 Q N -0.327 119.497 119.800 0.041 0.000 2.096 14 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 14 Q C 2.220 178.235 176.000 0.025 0.000 0.982 14 Q CA 1.948 57.769 55.803 0.030 0.000 0.850 14 Q CB -0.163 28.593 28.738 0.029 0.000 0.901 14 Q HN 0.701 nan 8.270 nan 0.000 0.422 15 E N 0.191 120.405 120.200 0.025 0.000 2.358 15 E HA -0.110 4.241 4.350 0.001 0.000 0.195 15 E C 0.243 176.854 176.600 0.018 0.000 1.010 15 E CA 0.391 56.802 56.400 0.019 0.000 0.856 15 E CB 0.185 29.894 29.700 0.016 0.000 0.795 15 E HN 0.157 nan 8.360 nan 0.000 0.504 16 D N 1.101 121.516 120.400 0.023 0.000 3.071 16 D HA -0.047 4.594 4.640 0.001 0.000 0.259 16 D C 0.638 176.952 176.300 0.023 0.000 1.331 16 D CA -0.106 53.908 54.000 0.024 0.000 0.861 16 D CB -0.009 40.811 40.800 0.033 0.000 1.059 16 D HN 0.043 nan 8.370 nan 0.000 0.486 17 D N 0.355 120.766 120.400 0.018 0.000 2.149 17 D HA -0.283 4.358 4.640 0.001 0.000 0.194 17 D C 1.951 178.258 176.300 0.010 0.000 1.001 17 D CA 1.278 55.286 54.000 0.013 0.000 0.849 17 D CB -0.753 40.053 40.800 0.010 0.000 0.939 17 D HN 0.625 nan 8.370 nan 0.000 0.449 18 I N -3.930 116.646 120.570 0.010 0.000 3.111 18 I HA 0.292 4.463 4.170 0.001 0.000 0.272 18 I C 1.569 177.690 176.117 0.008 0.000 1.268 18 I CA 0.650 61.954 61.300 0.007 0.000 1.467 18 I CB -0.535 37.468 38.000 0.005 0.000 1.087 18 I HN 0.151 nan 8.210 nan 0.000 0.467 19 G N 2.006 110.814 108.800 0.014 0.000 2.198 19 G HA2 -0.233 3.728 3.960 0.001 0.000 0.257 19 G HA3 -0.233 3.728 3.960 0.001 0.000 0.257 19 G C 0.570 175.479 174.900 0.016 0.000 1.042 19 G CA 0.413 45.524 45.100 0.018 0.000 0.791 19 G HN 0.930 nan 8.290 nan 0.000 0.502 20 V N -3.768 116.154 119.914 0.014 0.000 3.477 20 V HA 0.458 4.579 4.120 0.001 0.000 0.297 20 V C 1.206 177.305 176.094 0.009 0.000 1.433 20 V CA 0.968 63.273 62.300 0.008 0.000 1.052 20 V CB 0.699 32.523 31.823 0.002 0.000 0.895 20 V HN 0.165 nan 8.190 nan 0.000 0.438 21 N N 0.917 119.627 118.700 0.016 0.000 2.235 21 N HA 0.412 5.153 4.740 0.001 0.000 0.209 21 N C 1.612 177.126 175.510 0.008 0.000 1.122 21 N CA 0.760 53.813 53.050 0.006 0.000 0.845 21 N CB 0.700 39.188 38.487 0.000 0.000 1.004 21 N HN 0.517 nan 8.380 nan 0.000 0.499 22 A N 1.194 124.038 122.820 0.041 0.000 1.917 22 A HA -0.078 4.242 4.320 0.001 0.000 0.219 22 A C -0.309 177.294 177.584 0.032 0.000 1.182 22 A CA 1.332 53.418 52.037 0.082 0.000 0.633 22 A CB -1.351 17.725 19.000 0.126 0.000 0.819 22 A HN 0.259 nan 8.150 nan 0.000 0.448 23 P HA -0.147 nan 4.420 nan 0.000 0.215 23 P C 1.362 178.661 177.300 -0.003 0.000 1.153 23 P CA 0.918 64.012 63.100 -0.010 0.000 0.853 23 P CB -0.080 31.608 31.700 -0.021 0.000 0.788 24 I N -1.116 119.440 120.570 -0.023 0.000 2.202 24 I HA -0.163 4.008 4.170 0.001 0.000 0.242 24 I C 2.381 178.446 176.117 -0.086 0.000 1.091 24 I CA 1.375 62.651 61.300 -0.040 0.000 1.368 24 I CB -1.364 36.614 38.000 -0.037 0.000 1.058 24 I HN -0.055 nan 8.210 nan 0.000 0.410 25 I N -0.019 120.464 120.570 -0.145 0.000 2.179 25 I HA -0.345 3.826 4.170 0.001 0.000 0.242 25 I C 2.752 178.624 176.117 -0.409 0.000 1.088 25 I CA 1.416 62.529 61.300 -0.312 0.000 1.357 25 I CB -0.756 36.974 38.000 -0.451 0.000 1.051 25 I HN 0.325 nan 8.210 nan 0.000 0.409 26 H N 1.260 120.074 119.070 -0.426 0.000 2.352 26 H HA -0.174 4.383 4.556 0.001 0.000 0.299 26 H C 2.051 177.306 175.328 -0.121 0.000 1.097 26 H CA 1.619 57.516 56.048 -0.252 0.000 1.311 26 H CB 0.216 29.949 29.762 -0.048 0.000 1.377 26 H HN 0.341 nan 8.280 nan 0.000 0.504 27 Q N -0.019 119.805 119.800 0.040 0.000 2.187 27 Q HA -0.066 4.275 4.340 0.001 0.000 0.199 27 Q C 2.536 178.498 176.000 -0.063 0.000 0.957 27 Q CA 0.803 56.618 55.803 0.020 0.000 0.857 27 Q CB -0.388 28.373 28.738 0.038 0.000 0.929 27 Q HN 0.313 nan 8.270 nan 0.000 0.453 28 S N 0.202 115.843 115.700 -0.098 0.000 2.368 28 S HA -0.107 4.364 4.470 0.001 0.000 0.225 28 S C 2.048 176.570 174.600 -0.130 0.000 1.030 28 S CA 1.135 59.268 58.200 -0.111 0.000 0.999 28 S CB -0.063 63.060 63.200 -0.128 0.000 0.844 28 S HN 0.172 nan 8.310 nan 0.000 0.459 29 V N 2.381 122.200 119.914 -0.158 0.000 2.287 29 V HA -0.203 3.917 4.120 0.001 0.000 0.248 29 V C 2.285 178.320 176.094 -0.097 0.000 1.053 29 V CA 2.129 64.359 62.300 -0.117 0.000 1.027 29 V CB -0.749 31.036 31.823 -0.064 0.000 0.646 29 V HN 0.523 nan 8.190 nan 0.000 0.447 30 I N 0.520 121.017 120.570 -0.121 0.000 2.151 30 I HA -0.323 3.848 4.170 0.001 0.000 0.243 30 I C 2.694 178.781 176.117 -0.050 0.000 1.080 30 I CA 1.779 63.035 61.300 -0.073 0.000 1.339 30 I CB -0.673 37.291 38.000 -0.060 0.000 1.039 30 I HN 0.325 nan 8.210 nan 0.000 0.409 31 A N 0.874 123.661 122.820 -0.056 0.000 1.877 31 A HA -0.212 4.109 4.320 0.001 0.000 0.216 31 A C 2.390 179.954 177.584 -0.034 0.000 1.186 31 A CA 1.635 53.643 52.037 -0.048 0.000 0.620 31 A CB -0.583 18.387 19.000 -0.050 0.000 0.822 31 A HN 0.341 nan 8.150 nan 0.000 0.443 32 R N -0.596 119.884 120.500 -0.033 0.000 2.081 32 R HA -0.009 4.331 4.340 0.001 0.000 0.235 32 R C 2.081 178.408 176.300 0.045 0.000 1.131 32 R CA 1.433 57.552 56.100 0.032 0.000 0.960 32 R CB -0.513 29.752 30.300 -0.058 0.000 0.856 32 R HN 0.489 nan 8.270 nan 0.000 0.436 33 L N -0.141 121.085 121.223 0.006 0.000 2.027 33 L HA -0.151 4.190 4.340 0.001 0.000 0.206 33 L C 2.350 179.150 176.870 -0.116 0.000 1.074 33 L CA 1.384 56.209 54.840 -0.024 0.000 0.745 33 L CB -0.586 41.486 42.059 0.022 0.000 0.898 33 L HN 0.229 nan 8.230 nan 0.000 0.433 34 T N -0.127 114.392 114.554 -0.058 0.000 2.708 34 T HA -0.178 4.173 4.350 0.001 0.000 0.266 34 T C 1.991 176.672 174.700 -0.031 0.000 1.037 34 T CA 1.399 63.479 62.100 -0.033 0.000 1.146 34 T CB -0.274 68.576 68.868 -0.030 0.000 0.865 34 T HN 0.435 nan 8.240 nan 0.000 0.435 35 A N 1.282 124.071 122.820 -0.052 0.000 1.933 35 A HA 0.118 4.439 4.320 0.001 0.000 0.218 35 A C 2.600 180.151 177.584 -0.056 0.000 1.175 35 A CA 1.870 53.882 52.037 -0.041 0.000 0.628 35 A CB -1.297 17.681 19.000 -0.036 0.000 0.814 35 A HN 0.518 nan 8.150 nan 0.000 0.444 36 G N -0.418 108.282 108.800 -0.166 0.000 2.402 36 G HA2 -0.085 3.876 3.960 0.001 0.000 0.216 36 G HA3 -0.085 3.876 3.960 0.001 0.000 0.216 36 G C 1.525 175.981 174.900 -0.740 0.000 1.162 36 G CA 0.931 45.811 45.100 -0.366 0.000 0.777 36 G HN 0.421 nan 8.290 nan 0.000 0.539 37 L N -1.226 119.527 121.223 -0.783 0.000 2.217 37 L HA 0.074 4.414 4.340 0.001 0.000 0.211 37 L C 2.509 179.297 176.870 -0.137 0.000 1.107 37 L CA 0.413 54.944 54.840 -0.516 0.000 0.783 37 L CB -0.303 41.535 42.059 -0.368 0.000 0.919 37 L HN 0.188 nan 8.230 nan 0.000 0.442 38 Y N 1.375 121.599 120.300 -0.127 0.000 2.165 38 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 38 Y C -0.381 175.562 175.900 0.071 0.000 1.155 38 Y CA 1.826 59.935 58.100 0.016 0.000 1.164 38 Y CB -1.213 37.254 38.460 0.012 0.000 0.978 38 Y HN 0.156 nan 8.280 nan 0.000 0.513 39 P HA -0.152 nan 4.420 nan 0.000 0.220 39 P C 1.578 178.894 177.300 0.027 0.000 1.148 39 P CA 1.522 64.674 63.100 0.087 0.000 0.803 39 P CB -0.133 31.634 31.700 0.111 0.000 0.782 40 L N -2.317 118.919 121.223 0.023 0.000 2.083 40 L HA -0.194 4.147 4.340 0.001 0.000 0.209 40 L C 2.601 179.468 176.870 -0.004 0.000 1.083 40 L CA 1.539 56.389 54.840 0.017 0.000 0.752 40 L CB -1.042 41.039 42.059 0.036 0.000 0.899 40 L HN -0.012 nan 8.230 nan 0.000 0.433 41 Y N 1.001 121.195 120.300 -0.177 0.000 2.184 41 Y HA -0.231 4.320 4.550 0.001 0.000 0.290 41 Y C 2.656 178.434 175.900 -0.202 0.000 1.129 41 Y CA 1.420 59.384 58.100 -0.227 0.000 1.144 41 Y CB -0.327 37.910 38.460 -0.372 0.000 0.995 41 Y HN 0.147 nan 8.280 nan 0.000 0.513 42 Q N -0.305 119.300 119.800 -0.325 0.000 2.135 42 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 42 Q C 2.182 178.047 176.000 -0.225 0.000 0.981 42 Q CA 2.040 57.657 55.803 -0.310 0.000 0.856 42 Q CB -0.313 28.371 28.738 -0.089 0.000 0.902 42 Q HN 0.589 nan 8.270 nan 0.000 0.425 43 S N -0.438 115.178 115.700 -0.140 0.000 2.593 43 S HA 0.109 4.580 4.470 0.001 0.000 0.217 43 S C 0.316 174.851 174.600 -0.109 0.000 0.966 43 S CA -0.027 58.116 58.200 -0.095 0.000 0.914 43 S CB 0.124 63.299 63.200 -0.042 0.000 0.776 43 S HN 0.274 nan 8.310 nan 0.000 0.523 44 K N 0.130 120.435 120.400 -0.159 0.000 3.281 44 K HA -0.204 4.117 4.320 0.001 0.000 0.295 44 K C 0.766 177.309 176.600 -0.095 0.000 1.233 44 K CA 1.164 57.365 56.287 -0.143 0.000 0.866 44 K CB -1.543 30.879 32.500 -0.130 0.000 1.265 44 K HN 0.447 nan 8.250 nan 0.000 0.482 45 K N 0.571 120.931 120.400 -0.068 0.000 2.155 45 K HA 0.011 4.332 4.320 0.001 0.000 0.203 45 K C 1.263 177.829 176.600 -0.056 0.000 1.052 45 K CA 1.369 57.630 56.287 -0.044 0.000 0.948 45 K CB -0.059 32.434 32.500 -0.013 0.000 0.728 45 K HN 0.482 nan 8.250 nan 0.000 0.448 46 I N -2.768 117.769 120.570 -0.056 0.000 2.740 46 I HA 0.315 4.486 4.170 0.001 0.000 0.303 46 I C -2.447 173.592 176.117 -0.129 0.000 1.044 46 I CA -2.548 58.692 61.300 -0.100 0.000 1.064 46 I CB 2.311 40.291 38.000 -0.034 0.000 1.249 46 I HN -0.235 nan 8.210 nan 0.000 0.433 47 P HA 0.236 nan 4.420 nan 0.000 0.261 47 P C -0.541 176.656 177.300 -0.171 0.000 1.268 47 P CA 0.443 63.310 63.100 -0.389 0.000 0.833 47 P CB 0.054 31.332 31.700 -0.703 0.000 1.231 48 F N 0.386 120.422 119.950 0.143 0.000 2.495 48 F HA 0.431 4.959 4.527 0.001 0.000 0.327 48 F C 0.774 176.355 175.800 -0.365 0.000 1.103 48 F CA -2.285 55.699 58.000 -0.027 0.000 0.949 48 F CB 1.264 40.235 39.000 -0.049 0.000 1.142 48 F HN -0.263 nan 8.300 nan 0.000 0.457 49 E N 4.280 124.218 120.200 -0.438 0.000 2.259 49 E HA 0.288 4.638 4.350 0.001 0.000 0.281 49 E C -2.555 173.861 176.600 -0.308 0.000 1.037 49 E CA -2.007 53.809 56.400 -0.973 0.000 0.854 49 E CB 0.935 30.296 29.700 -0.565 0.000 1.051 49 E HN 0.150 nan 8.360 nan 0.000 0.409 50 P HA 0.124 nan 4.420 nan 0.000 0.276 50 P C -1.069 176.272 177.300 0.068 0.000 1.253 50 P CA 0.209 63.298 63.100 -0.018 0.000 0.766 50 P CB 0.394 32.112 31.700 0.031 0.000 0.845 51 L N 6.250 127.487 121.223 0.022 0.000 2.381 51 L HA 0.510 4.850 4.340 0.001 0.000 0.274 51 L C -2.317 174.549 176.870 -0.006 0.000 0.988 51 L CA -2.466 52.375 54.840 0.002 0.000 0.824 51 L CB 2.811 44.832 42.059 -0.063 0.000 1.263 51 L HN 0.149 nan 8.230 nan 0.000 0.410 52 P HA 0.131 nan 4.420 nan 0.000 0.284 52 P C -0.634 176.662 177.300 -0.007 0.000 1.253 52 P CA -0.130 62.968 63.100 -0.004 0.000 0.800 52 P CB 0.908 32.601 31.700 -0.012 0.000 0.961 53 E N -0.724 119.482 120.200 0.011 0.000 2.149 53 E HA -0.161 4.190 4.350 0.001 0.000 0.191 53 E C -0.232 176.360 176.600 -0.013 0.000 1.384 53 E CA 0.675 57.084 56.400 0.015 0.000 0.698 53 E CB -1.687 28.031 29.700 0.030 0.000 1.086 53 E HN 0.503 nan 8.360 nan 0.000 0.338 57 T N -1.183 113.314 114.554 -0.094 0.000 2.612 57 T HA 0.385 4.736 4.350 0.001 0.000 0.296 57 T C -1.615 173.079 174.700 -0.011 0.000 1.148 57 T CA -0.443 61.662 62.100 0.009 0.000 1.077 57 T CB 1.535 70.474 68.868 0.119 0.000 1.591 57 T HN -0.045 nan 8.240 nan 0.000 0.479 58 E N 0.697 120.901 120.200 0.006 0.000 2.301 58 E HA 0.551 4.902 4.350 0.001 0.000 0.275 58 E C 0.494 177.064 176.600 -0.050 0.000 1.030 58 E CA 0.260 56.641 56.400 -0.031 0.000 0.852 58 E CB 0.900 30.589 29.700 -0.018 0.000 1.060 58 E HN 1.171 nan 8.360 nan 0.000 0.401 59 G N 1.366 110.091 108.800 -0.124 0.000 2.663 59 G HA2 -0.251 3.710 3.960 0.001 0.000 0.686 59 G HA3 -0.251 3.710 3.960 0.001 0.000 0.686 59 G C -0.187 174.620 174.900 -0.155 0.000 1.288 59 G CA -0.694 44.300 45.100 -0.176 0.000 0.836 59 G HN 0.441 nan 8.290 nan 0.000 0.584 60 Y N 0.527 120.832 120.300 0.007 0.000 2.639 60 Y HA 0.071 4.622 4.550 0.001 0.000 0.297 60 Y C 3.015 178.921 175.900 0.010 0.000 1.151 60 Y CA 1.566 59.669 58.100 0.005 0.000 1.335 60 Y CB 0.025 38.487 38.460 0.003 0.000 0.994 60 Y HN 0.426 nan 8.280 nan 0.000 0.548 61 S N -1.218 114.552 115.700 0.118 0.000 2.489 61 S HA -0.070 4.401 4.470 0.001 0.000 0.228 61 S C 1.105 175.747 174.600 0.070 0.000 0.995 61 S CA 0.274 58.527 58.200 0.088 0.000 0.934 61 S CB -0.215 63.029 63.200 0.073 0.000 0.771 61 S HN 0.315 nan 8.310 nan 0.000 0.522 62 S N 2.742 118.468 115.700 0.043 0.000 2.549 62 S HA 0.215 4.686 4.470 0.001 0.000 0.283 62 S C -2.596 171.999 174.600 -0.007 0.000 1.320 62 S CA -1.429 56.774 58.200 0.005 0.000 1.058 62 S CB 0.212 63.391 63.200 -0.035 0.000 0.882 62 S HN 0.009 nan 8.310 nan 0.000 0.498 63 P HA 0.220 nan 4.420 nan 0.000 0.271 63 P C -1.379 175.878 177.300 -0.072 0.000 1.218 63 P CA -0.376 62.693 63.100 -0.052 0.000 0.780 63 P CB 0.543 32.187 31.700 -0.093 0.000 0.901 64 V N 4.278 124.180 119.914 -0.020 0.000 2.385 64 V HA 0.278 4.399 4.120 0.001 0.000 0.277 64 V C -2.145 173.960 176.094 0.018 0.000 1.012 64 V CA -1.634 60.659 62.300 -0.011 0.000 0.832 64 V CB 1.158 32.987 31.823 0.011 0.000 1.028 64 V HN 0.561 nan 8.190 nan 0.000 0.436 65 P HA 0.299 nan 4.420 nan 0.000 0.274 65 P C 0.333 177.673 177.300 0.066 0.000 1.237 65 P CA -0.218 62.913 63.100 0.052 0.000 0.793 65 P CB 1.317 33.045 31.700 0.048 0.000 0.977 66 D N -0.259 120.201 120.400 0.100 0.000 2.104 66 D HA -0.058 4.583 4.640 0.001 0.000 0.194 66 D C 0.547 176.883 176.300 0.060 0.000 0.994 66 D CA 1.618 55.677 54.000 0.098 0.000 0.830 66 D CB 0.012 40.874 40.800 0.103 0.000 0.959 66 D HN 0.123 nan 8.370 nan 0.000 0.452 67 V N 0.498 120.453 119.914 0.067 0.000 2.841 67 V HA 0.462 4.582 4.120 0.001 0.000 0.310 67 V C -0.465 175.666 176.094 0.061 0.000 1.090 67 V CA -1.033 61.298 62.300 0.052 0.000 0.930 67 V CB 2.340 34.195 31.823 0.054 0.000 1.014 67 V HN 0.030 nan 8.190 nan 0.000 0.425 68 L N 2.205 123.451 121.223 0.038 0.000 2.359 68 L HA 0.796 5.137 4.340 0.001 0.000 0.256 68 L C -1.494 175.394 176.870 0.030 0.000 1.026 68 L CA -0.738 54.126 54.840 0.040 0.000 0.828 68 L CB 1.838 43.913 42.059 0.027 0.000 1.406 68 L HN 0.336 nan 8.230 nan 0.000 0.413 69 L N 2.140 123.373 121.223 0.018 0.000 2.316 69 L HA 0.428 4.769 4.340 0.001 0.000 0.280 69 L C -1.265 175.571 176.870 -0.058 0.000 1.006 69 L CA -0.124 54.723 54.840 0.012 0.000 0.836 69 L CB 1.071 43.158 42.059 0.047 0.000 1.221 69 L HN 0.763 nan 8.230 nan 0.000 0.418 70 Y N 2.869 123.066 120.300 -0.171 0.000 2.328 70 Y HA 0.246 4.797 4.550 0.001 0.000 0.337 70 Y C 0.303 176.101 175.900 -0.171 0.000 1.008 70 Y CA -0.568 57.380 58.100 -0.254 0.000 1.129 70 Y CB 1.087 39.344 38.460 -0.338 0.000 1.185 70 Y HN 0.500 nan 8.280 nan 0.000 0.476 71 D N 4.630 124.635 120.400 -0.657 0.000 2.393 71 D HA 0.070 4.711 4.640 0.001 0.000 0.232 71 D C 0.825 176.827 176.300 -0.497 0.000 1.192 71 D CA 0.309 54.137 54.000 -0.287 0.000 0.882 71 D CB 0.283 40.914 40.800 -0.283 0.000 1.038 71 D HN 0.755 nan 8.370 nan 0.000 0.499 72 H N 2.273 121.316 119.070 -0.045 0.000 2.491 72 H HA -0.114 4.443 4.556 0.001 0.000 0.290 72 H C 1.346 176.691 175.328 0.028 0.000 1.050 72 H CA 0.883 56.972 56.048 0.068 0.000 1.309 72 H CB 0.531 30.422 29.762 0.214 0.000 1.392 72 H HN 0.453 nan 8.280 nan 0.000 0.554 73 Q N 0.813 120.688 119.800 0.125 0.000 2.020 73 Q HA -0.094 4.247 4.340 0.001 0.000 0.198 73 Q C 2.303 178.314 176.000 0.019 0.000 0.974 73 Q CA 2.341 58.193 55.803 0.081 0.000 0.829 73 Q CB -0.235 28.555 28.738 0.086 0.000 0.894 73 Q HN 0.461 nan 8.270 nan 0.000 0.433 74 T N -2.415 112.115 114.554 -0.041 0.000 3.100 74 T HA 0.107 4.458 4.350 0.001 0.000 0.253 74 T C -0.229 174.398 174.700 -0.122 0.000 1.118 74 T CA 0.483 62.542 62.100 -0.069 0.000 1.058 74 T CB -0.183 68.639 68.868 -0.076 0.000 0.953 74 T HN 0.487 nan 8.240 nan 0.000 0.515 75 E N 1.034 121.097 120.200 -0.230 0.000 2.340 75 E HA -0.149 4.202 4.350 0.001 0.000 0.240 75 E C -0.756 175.654 176.600 -0.318 0.000 1.154 75 E CA 0.438 56.683 56.400 -0.258 0.000 0.717 75 E CB -1.682 28.037 29.700 0.033 0.000 1.250 75 E HN 0.773 nan 8.360 nan 0.000 0.386 76 E N -0.627 119.201 120.200 -0.621 0.000 2.356 76 E HA 0.603 4.953 4.350 0.001 0.000 0.275 76 E C -0.731 175.594 176.600 -0.458 0.000 0.904 76 E CA -0.545 55.647 56.400 -0.346 0.000 0.757 76 E CB 1.796 31.372 29.700 -0.208 0.000 1.232 76 E HN 0.223 nan 8.360 nan 0.000 0.442 77 A N 2.324 125.052 122.820 -0.152 0.000 2.409 77 A HA 0.170 4.491 4.320 0.001 0.000 0.267 77 A C 0.543 178.003 177.584 -0.207 0.000 1.127 77 A CA -0.156 51.808 52.037 -0.122 0.000 0.795 77 A CB 0.263 19.257 19.000 -0.010 0.000 1.061 77 A HN 0.431 nan 8.150 nan 0.000 0.502 78 K N 1.365 121.552 120.400 -0.355 0.000 2.308 78 K HA 0.214 4.535 4.320 0.001 0.000 0.197 78 K C -0.126 176.379 176.600 -0.159 0.000 1.049 78 K CA 0.735 56.803 56.287 -0.365 0.000 0.991 78 K CB 0.343 32.364 32.500 -0.800 0.000 0.836 78 K HN 0.470 nan 8.250 nan 0.000 0.500 79 V N 2.874 122.734 119.914 -0.090 0.000 2.760 79 V HA 0.457 4.578 4.120 0.001 0.000 0.309 79 V C -0.372 175.778 176.094 0.093 0.000 1.077 79 V CA -1.198 61.140 62.300 0.062 0.000 0.910 79 V CB 2.288 34.190 31.823 0.133 0.000 1.008 79 V HN 0.139 nan 8.190 nan 0.000 0.424 80 I N 2.048 122.712 120.570 0.156 0.000 2.740 80 I HA 0.788 4.959 4.170 0.001 0.000 0.303 80 I C -1.136 175.145 176.117 0.273 0.000 1.044 80 I CA -0.875 60.520 61.300 0.159 0.000 1.064 80 I CB 2.338 40.400 38.000 0.105 0.000 1.249 80 I HN 0.462 nan 8.210 nan 0.000 0.433 81 I N 3.703 124.416 120.570 0.238 0.000 2.499 81 I HA 0.408 4.579 4.170 0.001 0.000 0.288 81 I C -0.689 175.555 176.117 0.212 0.000 1.048 81 I CA -0.541 60.941 61.300 0.303 0.000 1.062 81 I CB 2.005 40.180 38.000 0.292 0.000 1.238 81 I HN 0.559 nan 8.210 nan 0.000 0.426 82 E N 5.446 125.777 120.200 0.218 0.000 2.179 82 E HA 0.520 4.871 4.350 0.001 0.000 0.275 82 E C -0.963 175.729 176.600 0.154 0.000 0.945 82 E CA -0.695 55.808 56.400 0.172 0.000 0.792 82 E CB 3.116 32.912 29.700 0.160 0.000 1.125 82 E HN 0.200 nan 8.360 nan 0.000 0.397 83 V N 2.689 122.684 119.914 0.135 0.000 2.417 83 V HA 0.402 4.523 4.120 0.001 0.000 0.291 83 V C 0.312 176.524 176.094 0.197 0.000 1.024 83 V CA -0.637 61.724 62.300 0.102 0.000 0.861 83 V CB 1.078 32.832 31.823 -0.115 0.000 0.985 83 V HN 0.936 nan 8.190 nan 0.000 0.436 84 C N 3.658 122.999 119.300 0.070 0.000 3.285 84 C HA 0.908 5.369 4.460 0.001 0.000 0.320 84 C C -0.418 174.341 174.990 -0.385 0.000 1.411 84 C CA -0.774 58.241 59.018 -0.006 0.000 1.429 84 C CB 1.582 29.305 27.740 -0.028 0.000 1.812 84 C HN 0.948 nan 8.230 nan 0.000 0.454 85 Q N 1.009 120.568 119.800 -0.402 0.000 2.699 85 Q HA 0.502 4.842 4.340 0.001 0.000 0.240 85 Q C 0.337 176.155 176.000 -0.304 0.000 1.033 85 Q CA -0.667 54.784 55.803 -0.587 0.000 0.938 85 Q CB 0.611 29.030 28.738 -0.531 0.000 1.312 85 Q HN 0.620 nan 8.270 nan 0.000 0.507 86 N N 0.642 119.192 118.700 -0.250 0.000 2.094 86 N HA -0.179 4.562 4.740 0.001 0.000 0.191 86 N C 1.841 177.289 175.510 -0.103 0.000 1.023 86 N CA 1.999 54.956 53.050 -0.155 0.000 0.857 86 N CB -0.448 37.965 38.487 -0.122 0.000 1.013 86 N HN 0.705 nan 8.380 nan 0.000 0.426 87 S N -0.859 114.784 115.700 -0.095 0.000 2.447 87 S HA 0.011 4.482 4.470 0.001 0.000 0.233 87 S C 1.839 176.409 174.600 -0.050 0.000 1.006 87 S CA 0.997 59.158 58.200 -0.064 0.000 0.957 87 S CB -0.434 62.729 63.200 -0.061 0.000 0.773 87 S HN 0.384 nan 8.310 nan 0.000 0.507 88 G N 0.502 109.269 108.800 -0.055 0.000 3.126 88 G HA2 0.288 4.249 3.960 0.001 0.000 0.224 88 G HA3 0.288 4.249 3.960 0.001 0.000 0.224 88 G C 1.013 175.930 174.900 0.029 0.000 1.142 88 G CA 0.068 45.160 45.100 -0.013 0.000 0.759 88 G HN 0.381 nan 8.290 nan 0.000 0.550 89 L N 1.180 122.392 121.223 -0.018 0.000 2.012 89 L HA 0.057 4.398 4.340 0.001 0.000 0.210 89 L C 2.642 179.521 176.870 0.015 0.000 1.073 89 L CA 2.444 57.273 54.840 -0.017 0.000 0.748 89 L CB -0.344 41.682 42.059 -0.054 0.000 0.891 89 L HN 0.221 nan 8.230 nan 0.000 0.431 90 K N -1.630 118.781 120.400 0.019 0.000 2.032 90 K HA -0.291 4.030 4.320 0.001 0.000 0.209 90 K C 2.410 179.030 176.600 0.033 0.000 1.048 90 K CA 1.695 57.993 56.287 0.019 0.000 0.927 90 K CB -0.528 31.983 32.500 0.017 0.000 0.712 90 K HN 0.596 nan 8.250 nan 0.000 0.441 91 H N 0.581 119.639 119.070 -0.019 0.000 2.290 91 H HA -0.150 4.407 4.556 0.001 0.000 0.298 91 H C 1.269 176.594 175.328 -0.004 0.000 1.087 91 H CA 2.230 58.270 56.048 -0.012 0.000 1.291 91 H CB 0.047 29.802 29.762 -0.011 0.000 1.369 91 H HN 0.339 nan 8.280 nan 0.000 0.492 92 D N -0.560 119.902 120.400 0.102 0.000 2.183 92 D HA -0.075 4.566 4.640 0.001 0.000 0.203 92 D C 2.111 178.407 176.300 -0.007 0.000 0.969 92 D CA 1.203 55.242 54.000 0.064 0.000 0.842 92 D CB -0.346 40.529 40.800 0.125 0.000 0.957 92 D HN 0.405 nan 8.370 nan 0.000 0.484 93 T N -0.099 114.448 114.554 -0.011 0.000 2.708 93 T HA -0.100 4.251 4.350 0.001 0.000 0.266 93 T C 2.143 176.788 174.700 -0.091 0.000 1.037 93 T CA 1.305 63.388 62.100 -0.028 0.000 1.146 93 T CB -0.228 68.631 68.868 -0.016 0.000 0.865 93 T HN 0.026 nan 8.240 nan 0.000 0.435 94 S N 0.736 116.365 115.700 -0.119 0.000 2.383 94 S HA -0.056 4.415 4.470 0.001 0.000 0.227 94 S C 2.004 176.500 174.600 -0.174 0.000 1.026 94 S CA 0.995 59.103 58.200 -0.153 0.000 0.981 94 S CB -0.191 62.920 63.200 -0.149 0.000 0.818 94 S HN 0.487 nan 8.310 nan 0.000 0.472 95 K N 1.517 121.791 120.400 -0.209 0.000 2.026 95 K HA -0.109 4.212 4.320 0.001 0.000 0.208 95 K C 2.185 178.740 176.600 -0.075 0.000 1.048 95 K CA 1.652 57.837 56.287 -0.169 0.000 0.929 95 K CB -0.389 31.991 32.500 -0.200 0.000 0.713 95 K HN 0.543 nan 8.250 nan 0.000 0.439 96 I N -1.661 118.880 120.570 -0.048 0.000 2.286 96 I HA -0.170 4.001 4.170 0.001 0.000 0.248 96 I C 1.861 177.951 176.117 -0.045 0.000 1.115 96 I CA 0.933 62.234 61.300 0.002 0.000 1.392 96 I CB -0.421 37.612 38.000 0.055 0.000 1.065 96 I HN -0.123 nan 8.210 nan 0.000 0.418 97 V N 1.902 121.700 119.914 -0.194 0.000 2.295 97 V HA -0.266 3.855 4.120 0.001 0.000 0.246 97 V C 3.352 179.332 176.094 -0.190 0.000 1.049 97 V CA 2.862 64.919 62.300 -0.406 0.000 1.024 97 V CB -1.349 30.127 31.823 -0.578 0.000 0.648 97 V HN 0.665 nan 8.190 nan 0.000 0.447 98 K N -0.122 120.204 120.400 -0.123 0.000 2.097 98 K HA -0.052 4.269 4.320 0.001 0.000 0.205 98 K C 2.007 178.611 176.600 0.007 0.000 1.050 98 K CA 1.727 57.977 56.287 -0.061 0.000 0.938 98 K CB -0.898 31.568 32.500 -0.057 0.000 0.718 98 K HN 0.511 nan 8.250 nan 0.000 0.442 99 L N -0.277 120.976 121.223 0.050 0.000 2.131 99 L HA -0.055 4.286 4.340 0.001 0.000 0.210 99 L C 2.594 179.560 176.870 0.160 0.000 1.092 99 L CA 1.162 56.099 54.840 0.162 0.000 0.759 99 L CB -0.285 41.868 42.059 0.157 0.000 0.903 99 L HN 0.320 nan 8.230 nan 0.000 0.435 100 I N -1.175 119.462 120.570 0.111 0.000 2.400 100 I HA -0.128 4.043 4.170 0.001 0.000 0.248 100 I C 2.277 178.452 176.117 0.096 0.000 1.109 100 I CA 0.795 62.174 61.300 0.132 0.000 1.425 100 I CB 0.022 38.158 38.000 0.227 0.000 1.094 100 I HN 0.181 nan 8.210 nan 0.000 0.425 101 E N 0.129 120.368 120.200 0.065 0.000 2.340 101 E HA -0.027 4.324 4.350 0.001 0.000 0.198 101 E C 0.641 177.237 176.600 -0.005 0.000 0.961 101 E CA 0.615 57.040 56.400 0.042 0.000 0.905 101 E CB 0.168 29.892 29.700 0.040 0.000 0.884 101 E HN 0.379 nan 8.360 nan 0.000 0.491 102 D N 0.424 120.810 120.400 -0.024 0.000 2.369 102 D HA 0.137 4.778 4.640 0.001 0.000 0.211 102 D C 0.163 176.413 176.300 -0.084 0.000 1.077 102 D CA 0.117 54.091 54.000 -0.043 0.000 0.842 102 D CB 0.486 41.264 40.800 -0.036 0.000 0.947 102 D HN 0.037 nan 8.370 nan 0.000 0.509 103 N N -0.164 118.462 118.700 -0.122 0.000 2.509 103 N HA 0.546 5.286 4.740 0.001 0.000 0.280 103 N C -0.954 174.375 175.510 -0.302 0.000 1.306 103 N CA -0.637 52.230 53.050 -0.304 0.000 0.782 103 N CB 2.204 40.375 38.487 -0.527 0.000 1.493 103 N HN -0.202 nan 8.380 nan 0.000 0.498 104 A N 1.029 123.589 122.820 -0.433 0.000 3.219 104 A HA 0.309 4.630 4.320 0.001 0.000 0.314 104 A C -0.776 176.672 177.584 -0.226 0.000 1.081 104 A CA -0.345 51.544 52.037 -0.246 0.000 0.995 104 A CB -0.688 18.216 19.000 -0.159 0.000 1.067 104 A HN 0.593 nan 8.150 nan 0.000 0.533 105 Y N -0.227 120.066 120.300 -0.011 0.000 2.466 105 Y HA 0.315 4.866 4.550 0.001 0.000 0.272 105 Y C 1.907 177.782 175.900 -0.042 0.000 1.169 105 Y CA 0.078 58.168 58.100 -0.017 0.000 1.285 105 Y CB 0.228 38.685 38.460 -0.006 0.000 1.078 105 Y HN 0.738 nan 8.280 nan 0.000 0.523 106 G N 0.595 109.438 108.800 0.072 0.000 2.159 106 G HA2 -0.304 3.657 3.960 0.001 0.000 0.256 106 G HA3 -0.304 3.657 3.960 0.001 0.000 0.256 106 G C 0.107 174.998 174.900 -0.016 0.000 0.977 106 G CA 0.004 45.105 45.100 0.002 0.000 0.652 106 G HN 0.300 nan 8.290 nan 0.000 0.531 107 I N 1.115 121.707 120.570 0.037 0.000 2.517 107 I HA 0.204 4.375 4.170 0.001 0.000 0.285 107 I C 1.825 177.948 176.117 0.010 0.000 1.106 107 I CA -0.256 61.057 61.300 0.021 0.000 1.402 107 I CB 0.796 38.842 38.000 0.077 0.000 1.399 107 I HN 0.036 nan 8.210 nan 0.000 0.535 108 L N 5.191 126.402 121.223 -0.021 0.000 2.298 108 L HA 0.246 4.587 4.340 0.001 0.000 0.209 108 L C 0.520 177.366 176.870 -0.040 0.000 1.084 108 L CA 0.743 55.568 54.840 -0.026 0.000 0.816 108 L CB -0.054 41.989 42.059 -0.026 0.000 0.967 108 L HN 0.621 nan 8.230 nan 0.000 0.460 109 E N -1.011 119.178 120.200 -0.019 0.000 2.331 109 E HA 0.546 4.897 4.350 0.001 0.000 0.275 109 E C -0.863 175.726 176.600 -0.018 0.000 0.895 109 E CA -0.513 55.847 56.400 -0.068 0.000 0.753 109 E CB 2.496 32.182 29.700 -0.024 0.000 1.216 109 E HN 0.049 nan 8.360 nan 0.000 0.434 110 G N 1.451 110.183 108.800 -0.113 0.000 2.571 110 G HA2 0.707 4.668 3.960 0.001 0.000 0.304 110 G HA3 0.707 4.668 3.960 0.001 0.000 0.304 110 G C -1.506 173.248 174.900 -0.244 0.000 1.314 110 G CA -0.426 44.667 45.100 -0.012 0.000 0.975 110 G HN 0.266 nan 8.290 nan 0.000 0.485 111 F N 0.150 120.233 119.950 0.221 0.000 2.565 111 F HA 0.576 5.103 4.527 0.001 0.000 0.313 111 F C -0.098 175.864 175.800 0.271 0.000 1.091 111 F CA -0.891 57.298 58.000 0.315 0.000 0.915 111 F CB 2.908 42.196 39.000 0.479 0.000 1.208 111 F HN 0.282 nan 8.300 nan 0.000 0.453 112 V N 3.375 123.540 119.914 0.418 0.000 2.409 112 V HA 0.348 4.469 4.120 0.001 0.000 0.291 112 V C -1.142 175.056 176.094 0.173 0.000 1.020 112 V CA -0.792 61.654 62.300 0.243 0.000 0.848 112 V CB 1.623 33.525 31.823 0.132 0.000 0.990 112 V HN 0.550 nan 8.190 nan 0.000 0.430 113 F N 5.208 125.016 119.950 -0.237 0.000 2.402 113 F HA 0.552 5.080 4.527 0.001 0.000 0.355 113 F C 0.056 175.643 175.800 -0.356 0.000 1.123 113 F CA -0.867 56.740 58.000 -0.655 0.000 1.021 113 F CB 1.204 39.455 39.000 -1.248 0.000 1.160 113 F HN 0.508 nan 8.300 nan 0.000 0.451 114 N N 5.660 123.784 118.700 -0.960 0.000 2.437 114 N HA 0.032 4.773 4.740 0.001 0.000 0.243 114 N C 0.340 175.168 175.510 -1.137 0.000 1.041 114 N CA -0.314 52.254 53.050 -0.802 0.000 0.940 114 N CB 0.346 38.548 38.487 -0.475 0.000 1.133 114 N HN 0.694 nan 8.380 nan 0.000 0.506 115 Y N 2.805 122.608 120.300 -0.828 0.000 2.516 115 Y HA 0.195 4.746 4.550 0.001 0.000 0.291 115 Y C 1.881 177.592 175.900 -0.315 0.000 1.131 115 Y CA 0.423 58.136 58.100 -0.643 0.000 1.281 115 Y CB -0.097 38.230 38.460 -0.222 0.000 1.013 115 Y HN 0.345 nan 8.280 nan 0.000 0.554 116 K N 1.675 121.780 120.400 -0.492 0.000 2.097 116 K HA -0.090 4.231 4.320 0.001 0.000 0.205 116 K C 1.820 178.326 176.600 -0.156 0.000 1.050 116 K CA 2.060 58.202 56.287 -0.243 0.000 0.938 116 K CB -0.583 31.733 32.500 -0.306 0.000 0.718 116 K HN 0.509 nan 8.250 nan 0.000 0.442 117 T N -3.259 111.163 114.554 -0.221 0.000 3.022 117 T HA 0.129 4.480 4.350 0.001 0.000 0.250 117 T C 0.007 174.645 174.700 -0.104 0.000 1.060 117 T CA -0.008 62.013 62.100 -0.132 0.000 1.013 117 T CB -0.067 68.725 68.868 -0.126 0.000 0.982 117 T HN 0.233 nan 8.240 nan 0.000 0.508 118 Q N 0.919 120.584 119.800 -0.224 0.000 2.475 118 Q HA -0.172 4.169 4.340 0.001 0.000 0.280 118 Q C -0.523 175.503 176.000 0.043 0.000 1.234 118 Q CA 0.702 56.444 55.803 -0.101 0.000 0.873 118 Q CB -2.194 26.659 28.738 0.192 0.000 1.256 118 Q HN 0.731 nan 8.270 nan 0.000 0.475 119 Q N -0.779 118.926 119.800 -0.158 0.000 2.245 119 Q HA 0.570 4.911 4.340 0.001 0.000 0.256 119 Q C -0.659 175.368 176.000 0.045 0.000 0.942 119 Q CA -0.521 55.309 55.803 0.046 0.000 0.896 119 Q CB 1.062 29.809 28.738 0.016 0.000 1.272 119 Q HN 0.264 nan 8.270 nan 0.000 0.442 120 W N 2.274 123.730 121.300 0.260 0.000 2.551 120 W HA 0.571 5.232 4.660 0.001 0.000 0.330 120 W C -0.779 175.885 176.519 0.242 0.000 1.063 120 W CA -0.390 57.152 57.345 0.329 0.000 1.222 120 W CB 1.022 30.689 29.460 0.346 0.000 1.349 120 W HN 0.335 nan 8.180 nan 0.000 0.536 121 L N 2.864 124.387 121.223 0.501 0.000 2.370 121 L HA 0.658 4.999 4.340 0.001 0.000 0.266 121 L C -0.187 176.886 176.870 0.338 0.000 1.002 121 L CA -1.313 53.730 54.840 0.339 0.000 0.818 121 L CB 2.273 44.453 42.059 0.201 0.000 1.325 121 L HN 0.368 nan 8.230 nan 0.000 0.418 122 R N 1.315 121.903 120.500 0.146 0.000 2.686 122 R HA 0.492 4.833 4.340 0.001 0.000 0.286 122 R C -2.046 174.217 176.300 -0.063 0.000 0.969 122 R CA -0.588 55.399 56.100 -0.189 0.000 0.898 122 R CB 2.087 32.251 30.300 -0.228 0.000 1.183 122 R HN 0.535 nan 8.270 nan 0.000 0.456 123 Y N 2.976 123.113 120.300 -0.272 0.000 2.391 123 Y HA 0.467 5.018 4.550 0.001 0.000 0.341 123 Y C -1.097 174.705 175.900 -0.163 0.000 0.965 123 Y CA -0.804 57.205 58.100 -0.152 0.000 1.067 123 Y CB 1.517 39.922 38.460 -0.090 0.000 1.199 123 Y HN 0.514 nan 8.280 nan 0.000 0.450 124 R N 5.347 125.233 120.500 -1.023 0.000 2.514 124 R HA 0.413 4.754 4.340 0.001 0.000 0.301 124 R C -1.243 174.576 176.300 -0.802 0.000 0.962 124 R CA -1.365 54.338 56.100 -0.662 0.000 0.882 124 R CB 1.829 31.898 30.300 -0.384 0.000 1.143 124 R HN 0.716 nan 8.270 nan 0.000 0.452 125 L N 2.138 123.163 121.223 -0.330 0.000 2.615 125 L HA 0.044 4.385 4.340 0.001 0.000 0.284 125 L C 1.112 177.900 176.870 -0.136 0.000 1.237 125 L CA 2.103 56.869 54.840 -0.124 0.000 0.905 125 L CB 0.229 42.267 42.059 -0.036 0.000 1.149 125 L HN 0.982 nan 8.230 nan 0.000 0.499 126 G N 2.793 111.567 108.800 -0.043 0.000 2.175 126 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 126 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 126 G C 0.598 175.481 174.900 -0.028 0.000 0.982 126 G CA 0.281 45.367 45.100 -0.022 0.000 0.641 126 G HN 0.671 nan 8.290 nan 0.000 0.527 127 D N 0.640 120.988 120.400 -0.086 0.000 2.336 127 D HA 0.406 5.047 4.640 0.001 0.000 0.228 127 D C 1.758 178.144 176.300 0.143 0.000 1.120 127 D CA 1.208 55.185 54.000 -0.037 0.000 0.839 127 D CB -0.460 40.216 40.800 -0.206 0.000 0.932 127 D HN 1.377 nan 8.370 nan 0.000 0.509 128 G N 0.294 109.202 108.800 0.180 0.000 2.249 128 G HA2 -0.188 3.773 3.960 0.001 0.000 0.273 128 G HA3 -0.188 3.773 3.960 0.001 0.000 0.273 128 G C 1.154 176.143 174.900 0.148 0.000 1.036 128 G CA 0.418 45.601 45.100 0.139 0.000 0.824 128 G HN 0.774 nan 8.290 nan 0.000 0.504 129 G N -3.138 105.803 108.800 0.235 0.000 2.179 129 G HA2 -0.044 3.917 3.960 0.001 0.000 0.260 129 G HA3 -0.044 3.917 3.960 0.001 0.000 0.260 129 G C 0.385 175.294 174.900 0.014 0.000 0.977 129 G CA 0.561 45.627 45.100 -0.057 0.000 0.641 129 G HN 1.721 nan 8.290 nan 0.000 0.533 130 V N 1.334 121.403 119.914 0.259 0.000 2.348 130 V HA 0.736 4.857 4.120 0.001 0.000 0.270 130 V C 0.823 177.096 176.094 0.299 0.000 1.037 130 V CA -0.281 62.131 62.300 0.187 0.000 0.872 130 V CB 0.990 32.886 31.823 0.121 0.000 1.002 130 V HN 0.962 nan 8.190 nan 0.000 0.464 131 A N 4.461 127.417 122.820 0.226 0.000 2.286 131 A HA 0.854 5.175 4.320 0.001 0.000 0.286 131 A C 0.490 178.152 177.584 0.130 0.000 1.097 131 A CA -0.050 52.122 52.037 0.226 0.000 0.821 131 A CB 0.886 19.984 19.000 0.163 0.000 1.076 131 A HN 0.928 nan 8.150 nan 0.000 0.490 132 T N -1.042 113.579 114.554 0.111 0.000 2.907 132 T HA 0.508 4.859 4.350 0.001 0.000 0.290 132 T C -0.482 174.298 174.700 0.132 0.000 1.066 132 T CA -0.859 61.301 62.100 0.099 0.000 1.012 132 T CB 1.188 70.102 68.868 0.077 0.000 1.184 132 T HN 0.678 nan 8.240 nan 0.000 0.522 133 N N 0.928 119.708 118.700 0.134 0.000 3.034 133 N HA 0.301 5.042 4.740 0.001 0.000 0.265 133 N C -0.828 174.802 175.510 0.201 0.000 1.166 133 N CA -0.471 52.686 53.050 0.179 0.000 1.081 133 N CB 0.445 39.020 38.487 0.147 0.000 1.378 133 N HN 0.549 nan 8.380 nan 0.000 0.520 134 S N 0.139 115.989 115.700 0.250 0.000 2.536 134 S HA 0.463 4.934 4.470 0.001 0.000 0.287 134 S C 0.448 175.262 174.600 0.357 0.000 1.101 134 S CA -0.605 57.747 58.200 0.253 0.000 0.950 134 S CB 0.942 64.276 63.200 0.224 0.000 1.056 134 S HN 0.463 nan 8.310 nan 0.000 0.481 135 S N 2.983 118.765 115.700 0.136 0.000 2.539 135 S HA 0.322 4.793 4.470 0.001 0.000 0.221 135 S C -0.102 174.328 174.600 -0.284 0.000 0.987 135 S CA -0.355 57.642 58.200 -0.338 0.000 0.929 135 S CB -0.280 62.323 63.200 -0.995 0.000 0.832 135 S HN 0.566 nan 8.310 nan 0.000 0.492 136 F N 3.453 123.371 119.950 -0.052 0.000 2.424 136 F HA 0.587 5.115 4.527 0.001 0.000 0.356 136 F C 0.313 176.204 175.800 0.152 0.000 1.110 136 F CA -0.901 57.075 58.000 -0.040 0.000 1.161 136 F CB 1.373 40.366 39.000 -0.011 0.000 1.115 136 F HN 0.105 nan 8.300 nan 0.000 0.507 137 S N 4.972 120.308 115.700 -0.607 0.000 2.430 137 S HA 0.194 4.665 4.470 0.001 0.000 0.289 137 S C 0.894 175.129 174.600 -0.609 0.000 1.143 137 S CA -0.436 57.591 58.200 -0.287 0.000 1.067 137 S CB 0.411 63.492 63.200 -0.198 0.000 0.964 137 S HN 0.850 nan 8.310 nan 0.000 0.485 138 E N 3.268 123.370 120.200 -0.163 0.000 2.152 138 E HA -0.086 4.265 4.350 0.001 0.000 0.192 138 E C 1.805 178.402 176.600 -0.005 0.000 0.983 138 E CA 0.857 57.255 56.400 -0.003 0.000 0.818 138 E CB -0.011 29.765 29.700 0.126 0.000 0.758 138 E HN 0.615 nan 8.360 nan 0.000 0.467 139 V N 1.371 121.296 119.914 0.018 0.000 2.295 139 V HA -0.242 3.879 4.120 0.001 0.000 0.246 139 V C 2.110 178.246 176.094 0.070 0.000 1.049 139 V CA 1.576 63.926 62.300 0.083 0.000 1.024 139 V CB -0.306 31.597 31.823 0.134 0.000 0.648 139 V HN 0.272 nan 8.190 nan 0.000 0.447 140 L N -0.957 120.264 121.223 -0.005 0.000 2.529 140 L HA 0.139 4.480 4.340 0.001 0.000 0.223 140 L C 0.814 177.628 176.870 -0.094 0.000 1.113 140 L CA 0.110 54.933 54.840 -0.027 0.000 0.861 140 L CB -0.200 41.842 42.059 -0.028 0.000 1.012 140 L HN 0.278 nan 8.230 nan 0.000 0.461 141 Q N 0.446 120.130 119.800 -0.193 0.000 2.451 141 Q HA -0.160 4.181 4.340 0.001 0.000 0.305 141 Q C -0.901 175.006 176.000 -0.156 0.000 1.345 141 Q CA 0.482 56.200 55.803 -0.141 0.000 0.854 141 Q CB -1.832 26.946 28.738 0.066 0.000 1.162 141 Q HN 0.262 nan 8.270 nan 0.000 0.440 142 V N 0.550 120.185 119.914 -0.465 0.000 2.808 142 V HA 0.286 4.407 4.120 0.001 0.000 0.308 142 V C -0.317 175.554 176.094 -0.372 0.000 1.099 142 V CA -0.972 61.194 62.300 -0.223 0.000 0.920 142 V CB 2.313 34.108 31.823 -0.048 0.000 1.014 142 V HN 0.184 nan 8.190 nan 0.000 0.425 143 D N 3.557 123.875 120.400 -0.136 0.000 2.339 143 D HA 0.275 4.915 4.640 0.001 0.000 0.241 143 D C 0.949 176.975 176.300 -0.456 0.000 1.183 143 D CA -0.002 53.886 54.000 -0.187 0.000 0.859 143 D CB 1.308 42.068 40.800 -0.067 0.000 1.067 143 D HN 0.452 nan 8.370 nan 0.000 0.484 144 L N 3.556 124.405 121.223 -0.624 0.000 2.275 144 L HA -0.106 4.235 4.340 0.001 0.000 0.215 144 L C 1.900 178.420 176.870 -0.582 0.000 1.119 144 L CA 0.436 54.916 54.840 -0.600 0.000 0.790 144 L CB -0.352 41.103 42.059 -1.008 0.000 0.919 144 L HN 0.385 nan 8.230 nan 0.000 0.443 145 N N -0.061 118.207 118.700 -0.719 0.000 2.453 145 N HA -0.164 4.576 4.740 0.001 0.000 0.183 145 N C 1.791 177.194 175.510 -0.177 0.000 1.041 145 N CA 1.455 54.344 53.050 -0.269 0.000 0.900 145 N CB 0.022 38.412 38.487 -0.160 0.000 0.961 145 N HN 0.356 nan 8.380 nan 0.000 0.443 146 T N -3.185 111.115 114.554 -0.423 0.000 3.051 146 T HA -0.059 4.291 4.350 0.001 0.000 0.269 146 T C 1.172 175.650 174.700 -0.369 0.000 1.127 146 T CA 0.766 62.600 62.100 -0.444 0.000 1.107 146 T CB -0.483 68.017 68.868 -0.613 0.000 0.898 146 T HN 0.089 nan 8.240 nan 0.000 0.517 147 F N 1.791 121.766 119.950 0.042 0.000 2.714 147 F HA 0.380 4.908 4.527 0.002 0.000 0.294 147 F C 1.323 177.265 175.800 0.237 0.000 1.120 147 F CA -1.130 56.937 58.000 0.112 0.000 1.398 147 F CB -0.271 38.762 39.000 0.055 0.000 1.120 147 F HN 0.136 nan 8.300 nan 0.000 0.589 148 V N 0.000 120.076 119.914 0.270 0.000 2.409 148 V HA 0.000 4.121 4.120 0.001 0.000 0.244 148 V CA 0.000 62.373 62.300 0.121 0.000 1.235 148 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556