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 2r2a_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEICLITGTP GSGKTLKXVS XXANDEXFKP DENGIRRKVF TNIKGLKIPH DATA SEQUENCE TYIETDAKKL PKSTDEQLSA HDXYEWIKKP ENIGSIVIVD EAQDVWPARS DATA SEQUENCE AGSKIPENVQ WLNTHRHQGI DIFVLTQGPK LLDQNLRTLV RKHYHIASNK DATA SEQUENCE XGXRTLLEWK ICADDPVKXA SSAFSSIYTL DKKVYDLYES 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.645 177.584 0.102 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.042 19.000 0.070 0.000 0.831 3 E N 0.977 121.232 120.200 0.093 0.000 2.456 3 E HA 0.807 5.157 4.350 0.001 0.000 0.276 3 E C -1.456 175.022 176.600 -0.203 0.000 0.981 3 E CA -0.986 55.438 56.400 0.040 0.000 0.814 3 E CB 1.640 31.304 29.700 -0.059 0.000 1.382 3 E HN 0.571 nan 8.360 nan 0.000 0.459 4 I N 1.283 121.666 120.570 -0.312 0.000 2.339 4 I HA 0.348 4.519 4.170 0.001 0.000 0.290 4 I C -0.672 175.244 176.117 -0.335 0.000 0.994 4 I CA -1.082 59.957 61.300 -0.434 0.000 1.191 4 I CB 1.517 39.212 38.000 -0.509 0.000 1.343 4 I HN 0.568 nan 8.210 nan 0.000 0.458 5 C N 8.044 127.114 119.300 -0.385 0.000 2.379 5 C HA 0.693 5.153 4.460 0.001 0.000 0.323 5 C C -0.596 174.363 174.990 -0.052 0.000 1.262 5 C CA -0.570 58.316 59.018 -0.220 0.000 1.581 5 C CB 0.940 28.514 27.740 -0.278 0.000 2.221 5 C HN 0.697 nan 8.230 nan 0.000 0.497 6 L N 7.310 128.542 121.223 0.015 0.000 2.307 6 L HA 0.766 5.107 4.340 0.001 0.000 0.284 6 L C -0.768 176.279 176.870 0.294 0.000 1.023 6 L CA -0.127 54.747 54.840 0.056 0.000 0.810 6 L CB 1.148 43.087 42.059 -0.200 0.000 1.231 6 L HN 0.686 nan 8.230 nan 0.000 0.423 7 I N 4.460 125.214 120.570 0.308 0.000 2.436 7 I HA 0.543 4.714 4.170 0.001 0.000 0.289 7 I C -0.226 176.075 176.117 0.308 0.000 1.010 7 I CA -0.285 61.243 61.300 0.381 0.000 1.098 7 I CB 2.062 40.256 38.000 0.324 0.000 1.266 7 I HN 0.759 nan 8.210 nan 0.000 0.434 8 T N 1.648 116.429 114.554 0.379 0.000 2.887 8 T HA 0.982 5.333 4.350 0.001 0.000 0.292 8 T C -0.264 174.492 174.700 0.093 0.000 1.087 8 T CA -0.950 61.346 62.100 0.326 0.000 1.009 8 T CB 2.330 71.520 68.868 0.537 0.000 1.203 8 T HN 1.070 nan 8.240 nan 0.000 0.518 9 G N 0.672 109.503 108.800 0.053 0.000 2.337 9 G HA2 0.441 4.402 3.960 0.001 0.000 0.310 9 G HA3 0.441 4.402 3.960 0.001 0.000 0.310 9 G C -0.356 174.548 174.900 0.006 0.000 1.534 9 G CA -0.285 44.730 45.100 -0.142 0.000 0.982 9 G HN 1.347 nan 8.290 nan 0.000 0.672 10 T N -0.229 114.329 114.554 0.007 0.000 2.802 10 T HA 0.551 4.902 4.350 0.001 0.000 0.305 10 T C -2.269 172.438 174.700 0.011 0.000 1.053 10 T CA -0.860 61.258 62.100 0.030 0.000 1.058 10 T CB 1.061 69.947 68.868 0.029 0.000 0.988 10 T HN 0.329 nan 8.240 nan 0.000 0.539 11 P HA 0.261 nan 4.420 nan 0.000 0.265 11 P C 1.122 178.428 177.300 0.009 0.000 1.193 11 P CA 1.223 64.337 63.100 0.024 0.000 0.765 11 P CB 0.096 31.815 31.700 0.033 0.000 0.823 12 G N 2.416 111.221 108.800 0.008 0.000 2.179 12 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 12 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 12 G C 1.187 176.060 174.900 -0.045 0.000 0.977 12 G CA 0.574 45.674 45.100 -0.001 0.000 0.641 12 G HN 0.595 nan 8.290 nan 0.000 0.533 13 S N -0.391 115.266 115.700 -0.072 0.000 2.481 13 S HA 0.386 4.857 4.470 0.001 0.000 0.231 13 S C 2.060 176.517 174.600 -0.238 0.000 0.996 13 S CA 1.426 59.530 58.200 -0.160 0.000 0.942 13 S CB 0.099 63.203 63.200 -0.159 0.000 0.768 13 S HN 2.399 nan 8.310 nan 0.000 0.520 14 G N 1.143 109.877 108.800 -0.110 0.000 2.173 14 G HA2 -0.182 3.778 3.960 0.001 0.000 0.174 14 G HA3 -0.182 3.778 3.960 0.001 0.000 0.174 14 G C 0.490 175.419 174.900 0.048 0.000 1.025 14 G CA 0.160 45.243 45.100 -0.028 0.000 0.706 14 G HN 0.473 nan 8.290 nan 0.000 0.499 15 K N -0.542 119.860 120.400 0.004 0.000 2.025 15 K HA -0.026 4.294 4.320 0.001 0.000 0.207 15 K C 2.577 179.149 176.600 -0.046 0.000 1.049 15 K CA 1.766 58.063 56.287 0.016 0.000 0.933 15 K CB -0.215 32.303 32.500 0.030 0.000 0.714 15 K HN 0.305 nan 8.250 nan 0.000 0.438 16 T N 2.107 116.603 114.554 -0.096 0.000 2.746 16 T HA -0.074 4.277 4.350 0.001 0.000 0.267 16 T C 1.891 176.363 174.700 -0.381 0.000 1.039 16 T CA 1.003 62.960 62.100 -0.239 0.000 1.142 16 T CB -0.167 68.534 68.868 -0.278 0.000 0.866 16 T HN 0.087 nan 8.240 nan 0.000 0.444 17 L N 0.251 121.291 121.223 -0.306 0.000 2.083 17 L HA 0.002 4.343 4.340 0.001 0.000 0.209 17 L C 1.561 178.274 176.870 -0.262 0.000 1.083 17 L CA 0.629 55.270 54.840 -0.332 0.000 0.752 17 L CB -0.388 41.556 42.059 -0.192 0.000 0.899 17 L HN 0.133 nan 8.230 nan 0.000 0.433 25 N N 0.151 118.818 118.700 -0.055 0.000 2.380 25 N HA 0.098 4.839 4.740 0.001 0.000 0.227 25 N C -0.913 174.636 175.510 0.066 0.000 1.139 25 N CA 0.181 53.230 53.050 -0.002 0.000 0.843 25 N CB 0.426 38.895 38.487 -0.030 0.000 1.327 25 N HN 0.324 nan 8.380 nan 0.000 0.470 26 D N 2.244 122.725 120.400 0.134 0.000 2.341 26 D HA 0.099 4.740 4.640 0.001 0.000 0.245 26 D C 0.774 177.203 176.300 0.215 0.000 1.106 26 D CA 0.195 54.318 54.000 0.205 0.000 0.905 26 D CB 1.074 42.064 40.800 0.317 0.000 1.202 26 D HN -0.054 nan 8.370 nan 0.000 0.426 30 K N 3.324 123.816 120.400 0.154 0.000 2.126 30 K HA 0.356 4.676 4.320 0.001 0.000 0.257 30 K C -2.415 174.228 176.600 0.072 0.000 1.007 30 K CA -1.522 54.827 56.287 0.104 0.000 0.928 30 K CB 0.273 32.820 32.500 0.078 0.000 1.013 30 K HN -0.222 nan 8.250 nan 0.000 0.473 31 P HA -0.013 nan 4.420 nan 0.000 0.275 31 P C -0.989 176.332 177.300 0.035 0.000 1.228 31 P CA -0.280 62.846 63.100 0.044 0.000 0.786 31 P CB 0.548 32.270 31.700 0.038 0.000 0.927 32 D N 0.671 121.088 120.400 0.029 0.000 2.376 32 D HA -0.049 4.591 4.640 0.001 0.000 0.268 32 D C 1.148 177.460 176.300 0.021 0.000 1.252 32 D CA -0.273 53.741 54.000 0.023 0.000 1.041 32 D CB -0.203 40.609 40.800 0.021 0.000 1.109 32 D HN 0.537 nan 8.370 nan 0.000 0.552 33 E N -1.184 119.026 120.200 0.018 0.000 2.409 33 E HA -0.159 4.192 4.350 0.001 0.000 0.198 33 E C 0.329 176.938 176.600 0.015 0.000 1.024 33 E CA 0.653 57.062 56.400 0.016 0.000 0.861 33 E CB -0.416 29.293 29.700 0.013 0.000 0.788 33 E HN 0.260 nan 8.360 nan 0.000 0.521 34 N N 0.231 118.941 118.700 0.016 0.000 2.203 34 N HA 0.106 4.847 4.740 0.001 0.000 0.207 34 N C 0.736 176.256 175.510 0.017 0.000 1.130 34 N CA 0.691 53.751 53.050 0.015 0.000 0.861 34 N CB 1.399 39.895 38.487 0.015 0.000 1.005 34 N HN 0.386 nan 8.380 nan 0.000 0.507 35 G N 0.842 109.654 108.800 0.019 0.000 2.143 35 G HA2 -0.223 3.737 3.960 0.001 0.000 0.249 35 G HA3 -0.223 3.737 3.960 0.001 0.000 0.249 35 G C -0.203 174.710 174.900 0.023 0.000 0.981 35 G CA -0.235 44.878 45.100 0.020 0.000 0.665 35 G HN 0.216 nan 8.290 nan 0.000 0.528 36 I N 0.913 121.498 120.570 0.024 0.000 2.321 36 I HA 0.437 4.608 4.170 0.001 0.000 0.291 36 I C 0.918 177.055 176.117 0.033 0.000 0.998 36 I CA -0.869 60.447 61.300 0.026 0.000 1.227 36 I CB 1.108 39.122 38.000 0.024 0.000 1.368 36 I HN 0.085 nan 8.210 nan 0.000 0.466 37 R N 4.976 125.499 120.500 0.039 0.000 2.459 37 R HA 0.423 4.764 4.340 0.001 0.000 0.281 37 R C 0.036 176.364 176.300 0.047 0.000 1.050 37 R CA -0.766 55.366 56.100 0.054 0.000 1.055 37 R CB 1.045 31.390 30.300 0.075 0.000 1.045 37 R HN 0.454 nan 8.270 nan 0.000 0.495 38 R N 1.727 122.256 120.500 0.047 0.000 2.570 38 R HA -0.024 4.317 4.340 0.001 0.000 0.277 38 R C 0.123 176.455 176.300 0.052 0.000 1.039 38 R CA 0.105 56.231 56.100 0.045 0.000 1.065 38 R CB 0.373 30.687 30.300 0.022 0.000 0.964 38 R HN 0.396 nan 8.270 nan 0.000 0.428 39 K N 2.033 122.450 120.400 0.028 0.000 2.448 39 K HA 0.053 4.374 4.320 0.001 0.000 0.278 39 K C -0.815 175.749 176.600 -0.061 0.000 1.009 39 K CA -0.059 56.189 56.287 -0.066 0.000 0.995 39 K CB 0.638 33.057 32.500 -0.134 0.000 0.917 39 K HN 0.252 nan 8.250 nan 0.000 0.481 40 V N 6.054 125.913 119.914 -0.093 0.000 2.384 40 V HA 0.351 4.472 4.120 0.001 0.000 0.287 40 V C -0.749 175.296 176.094 -0.081 0.000 1.020 40 V CA -0.693 61.640 62.300 0.055 0.000 0.850 40 V CB 0.748 32.688 31.823 0.195 0.000 0.987 40 V HN 0.577 nan 8.190 nan 0.000 0.436 41 F N 2.830 122.938 119.950 0.263 0.000 2.427 41 F HA 0.724 5.251 4.527 0.001 0.000 0.346 41 F C 0.505 176.440 175.800 0.226 0.000 1.120 41 F CA -0.172 57.975 58.000 0.247 0.000 1.033 41 F CB 2.108 41.301 39.000 0.322 0.000 1.126 41 F HN 0.485 nan 8.300 nan 0.000 0.462 42 T N 1.367 116.127 114.554 0.344 0.000 2.802 42 T HA 0.211 4.561 4.350 0.001 0.000 0.311 42 T C -0.165 174.606 174.700 0.119 0.000 1.405 42 T CA -0.803 61.420 62.100 0.207 0.000 1.016 42 T CB 1.082 70.011 68.868 0.100 0.000 1.352 42 T HN 0.656 nan 8.240 nan 0.000 0.498 43 N N 1.970 120.705 118.700 0.058 0.000 2.205 43 N HA 0.152 4.893 4.740 0.001 0.000 0.201 43 N C 0.243 175.876 175.510 0.206 0.000 1.128 43 N CA -0.202 52.873 53.050 0.042 0.000 0.867 43 N CB -0.130 38.332 38.487 -0.041 0.000 0.996 43 N HN 0.595 nan 8.380 nan 0.000 0.503 44 I N 1.885 122.532 120.570 0.128 0.000 2.598 44 I HA -0.026 4.144 4.170 0.001 0.000 0.284 44 I C 0.489 176.706 176.117 0.166 0.000 1.140 44 I CA 0.158 61.527 61.300 0.116 0.000 1.420 44 I CB 0.491 38.504 38.000 0.022 0.000 1.387 44 I HN -0.196 nan 8.210 nan 0.000 0.553 45 K N 4.673 125.193 120.400 0.200 0.000 2.118 45 K HA 0.365 4.685 4.320 0.001 0.000 0.267 45 K C 0.855 177.534 176.600 0.132 0.000 0.991 45 K CA 0.108 56.493 56.287 0.163 0.000 0.916 45 K CB 1.388 33.959 32.500 0.117 0.000 1.041 45 K HN 0.916 nan 8.250 nan 0.000 0.455 46 G N 1.084 109.922 108.800 0.064 0.000 2.159 46 G HA2 -0.249 3.711 3.960 0.001 0.000 0.256 46 G HA3 -0.249 3.711 3.960 0.001 0.000 0.256 46 G C -0.209 174.696 174.900 0.009 0.000 0.977 46 G CA 0.008 45.077 45.100 -0.052 0.000 0.652 46 G HN 0.452 nan 8.290 nan 0.000 0.531 47 L N 0.763 122.069 121.223 0.138 0.000 2.361 47 L HA 0.589 4.930 4.340 0.001 0.000 0.278 47 L C 1.367 178.327 176.870 0.150 0.000 1.113 47 L CA 0.260 55.181 54.840 0.136 0.000 0.849 47 L CB 0.548 42.541 42.059 -0.110 0.000 1.155 47 L HN 0.150 nan 8.230 nan 0.000 0.452 48 K N 4.751 125.223 120.400 0.120 0.000 2.314 48 K HA 0.204 4.525 4.320 0.001 0.000 0.198 48 K C 0.298 176.966 176.600 0.114 0.000 1.045 48 K CA 0.232 56.583 56.287 0.107 0.000 0.988 48 K CB 0.049 32.589 32.500 0.067 0.000 0.783 48 K HN 0.534 nan 8.250 nan 0.000 0.484 49 I N 3.754 124.384 120.570 0.101 0.000 2.598 49 I HA -0.000 4.170 4.170 0.001 0.000 0.284 49 I C -2.213 174.030 176.117 0.210 0.000 1.140 49 I CA -2.005 59.350 61.300 0.092 0.000 1.420 49 I CB 0.135 38.143 38.000 0.014 0.000 1.387 49 I HN -0.195 nan 8.210 nan 0.000 0.553 50 P HA 0.002 nan 4.420 nan 0.000 0.264 50 P C -0.846 176.547 177.300 0.156 0.000 1.183 50 P CA 0.700 63.857 63.100 0.096 0.000 0.763 50 P CB 0.328 32.046 31.700 0.030 0.000 0.807 51 H N -0.767 118.298 119.070 -0.008 0.000 2.967 51 H HA 0.432 4.988 4.556 0.001 0.000 0.318 51 H C -1.408 173.895 175.328 -0.041 0.000 1.375 51 H CA -0.854 55.177 56.048 -0.028 0.000 1.132 51 H CB 0.367 30.147 29.762 0.030 0.000 1.848 51 H HN 0.100 nan 8.280 nan 0.000 0.524 52 T N 1.817 116.314 114.554 -0.094 0.000 2.771 52 T HA 0.195 4.546 4.350 0.001 0.000 0.281 52 T C -0.537 174.279 174.700 0.194 0.000 0.982 52 T CA -0.523 61.537 62.100 -0.068 0.000 0.978 52 T CB 0.485 69.243 68.868 -0.184 0.000 0.930 52 T HN 0.439 nan 8.240 nan 0.000 0.447 53 Y N 5.211 125.550 120.300 0.066 0.000 2.526 53 Y HA 0.413 4.964 4.550 0.001 0.000 0.330 53 Y C 0.170 176.143 175.900 0.122 0.000 1.156 53 Y CA -0.582 57.608 58.100 0.150 0.000 1.419 53 Y CB 0.229 38.738 38.460 0.082 0.000 1.250 53 Y HN 0.569 nan 8.280 nan 0.000 0.540 54 I N 3.241 123.485 120.570 -0.542 0.000 2.433 54 I HA 0.485 4.656 4.170 0.001 0.000 0.292 54 I C -0.956 174.666 176.117 -0.826 0.000 1.001 54 I CA -1.189 59.826 61.300 -0.475 0.000 1.119 54 I CB 1.897 39.851 38.000 -0.077 0.000 1.289 54 I HN 0.444 nan 8.210 nan 0.000 0.438 55 E N 3.898 123.857 120.200 -0.402 0.000 2.223 55 E HA 0.211 4.562 4.350 0.001 0.000 0.282 55 E C 0.694 177.270 176.600 -0.040 0.000 1.046 55 E CA -0.139 56.178 56.400 -0.138 0.000 0.857 55 E CB 1.180 30.936 29.700 0.095 0.000 1.055 55 E HN 0.775 nan 8.360 nan 0.000 0.409 56 T N 0.350 114.894 114.554 -0.017 0.000 3.040 56 T HA 0.092 4.442 4.350 0.001 0.000 0.250 56 T C 0.363 175.209 174.700 0.243 0.000 1.058 56 T CA -0.335 61.769 62.100 0.006 0.000 0.988 56 T CB 0.089 68.916 68.868 -0.069 0.000 0.993 56 T HN 0.284 nan 8.240 nan 0.000 0.519 57 D N 1.553 122.061 120.400 0.179 0.000 2.365 57 D HA 0.529 5.169 4.640 0.001 0.000 0.237 57 D C 1.249 177.583 176.300 0.057 0.000 1.190 57 D CA -0.232 53.845 54.000 0.128 0.000 0.867 57 D CB 1.255 42.109 40.800 0.090 0.000 1.050 57 D HN 0.212 nan 8.370 nan 0.000 0.491 58 A N 4.749 127.500 122.820 -0.115 0.000 2.070 58 A HA -0.154 4.166 4.320 0.001 0.000 0.220 58 A C 1.985 179.477 177.584 -0.153 0.000 1.159 58 A CA 1.082 52.889 52.037 -0.383 0.000 0.656 58 A CB -0.217 18.338 19.000 -0.740 0.000 0.800 58 A HN 0.592 nan 8.150 nan 0.000 0.453 59 K N -0.244 120.112 120.400 -0.073 0.000 2.167 59 K HA -0.048 4.273 4.320 0.001 0.000 0.203 59 K C 1.856 178.450 176.600 -0.009 0.000 1.052 59 K CA 1.043 57.308 56.287 -0.036 0.000 0.956 59 K CB -0.066 32.423 32.500 -0.018 0.000 0.735 59 K HN 0.408 nan 8.250 nan 0.000 0.451 60 K N -0.179 120.228 120.400 0.012 0.000 2.031 60 K HA -0.059 4.262 4.320 0.001 0.000 0.205 60 K C 0.169 176.790 176.600 0.036 0.000 1.049 60 K CA 0.717 57.025 56.287 0.034 0.000 0.939 60 K CB 0.169 32.707 32.500 0.064 0.000 0.717 60 K HN 0.010 nan 8.250 nan 0.000 0.438 61 L N 1.007 122.255 121.223 0.041 0.000 2.573 61 L HA 0.204 4.545 4.340 0.001 0.000 0.260 61 L C -2.532 174.363 176.870 0.040 0.000 0.997 61 L CA -1.322 53.545 54.840 0.045 0.000 0.890 61 L CB 2.064 44.164 42.059 0.068 0.000 1.179 61 L HN -0.157 nan 8.230 nan 0.000 0.439 62 P HA 0.056 nan 4.420 nan 0.000 0.230 62 P C -0.253 177.083 177.300 0.059 0.000 1.168 62 P CA 0.741 63.824 63.100 -0.029 0.000 0.793 62 P CB 0.456 32.127 31.700 -0.050 0.000 0.851 63 K N -0.600 119.835 120.400 0.058 0.000 2.443 63 K HA 0.455 4.776 4.320 0.001 0.000 0.251 63 K C 0.025 176.656 176.600 0.050 0.000 0.972 63 K CA -0.687 55.641 56.287 0.068 0.000 0.833 63 K CB 2.004 34.532 32.500 0.048 0.000 1.317 63 K HN -0.202 nan 8.250 nan 0.000 0.441 64 S N 0.611 116.339 115.700 0.047 0.000 2.614 64 S HA 0.387 4.858 4.470 0.001 0.000 0.265 64 S C 0.426 175.013 174.600 -0.020 0.000 1.303 64 S CA -0.380 57.812 58.200 -0.014 0.000 1.000 64 S CB 0.706 63.870 63.200 -0.060 0.000 0.935 64 S HN 0.701 nan 8.310 nan 0.000 0.551 65 T N -1.771 112.755 114.554 -0.046 0.000 2.858 65 T HA 0.430 4.781 4.350 0.001 0.000 0.285 65 T C -0.213 174.458 174.700 -0.048 0.000 1.052 65 T CA -0.846 61.235 62.100 -0.032 0.000 1.009 65 T CB 0.672 69.527 68.868 -0.022 0.000 1.241 65 T HN 0.285 nan 8.240 nan 0.000 0.542 66 D N -0.355 120.026 120.400 -0.032 0.000 2.350 66 D HA 0.026 4.667 4.640 0.001 0.000 0.216 66 D C 1.534 177.809 176.300 -0.041 0.000 0.968 66 D CA 0.805 54.784 54.000 -0.034 0.000 0.894 66 D CB 0.231 41.020 40.800 -0.019 0.000 0.909 66 D HN 0.752 nan 8.370 nan 0.000 0.520 67 E N -0.576 119.600 120.200 -0.040 0.000 2.206 67 E HA 0.044 4.395 4.350 0.001 0.000 0.195 67 E C -0.030 176.542 176.600 -0.046 0.000 0.935 67 E CA 0.277 56.655 56.400 -0.037 0.000 0.875 67 E CB 0.461 30.148 29.700 -0.023 0.000 0.841 67 E HN 0.185 nan 8.360 nan 0.000 0.477 68 Q N 0.461 120.229 119.800 -0.054 0.000 2.394 68 Q HA 0.489 4.830 4.340 0.001 0.000 0.273 68 Q C -1.180 174.743 176.000 -0.129 0.000 1.089 68 Q CA -0.486 55.285 55.803 -0.053 0.000 0.812 68 Q CB 2.812 31.555 28.738 0.007 0.000 1.353 68 Q HN 0.078 nan 8.270 nan 0.000 0.438 69 L N 1.220 122.320 121.223 -0.204 0.000 2.295 69 L HA 0.536 4.877 4.340 0.001 0.000 0.285 69 L C -0.115 176.641 176.870 -0.190 0.000 1.035 69 L CA -0.638 53.957 54.840 -0.409 0.000 0.806 69 L CB 1.782 43.325 42.059 -0.859 0.000 1.214 69 L HN 0.580 nan 8.230 nan 0.000 0.426 70 S N 1.486 117.153 115.700 -0.055 0.000 2.541 70 S HA 0.484 4.955 4.470 0.001 0.000 0.283 70 S C 0.916 175.643 174.600 0.210 0.000 1.196 70 S CA -0.126 58.131 58.200 0.095 0.000 1.062 70 S CB 1.811 65.108 63.200 0.160 0.000 1.009 70 S HN 0.699 nan 8.310 nan 0.000 0.502 71 A N 3.511 126.364 122.820 0.055 0.000 2.121 71 A HA -0.028 4.293 4.320 0.001 0.000 0.218 71 A C 1.637 179.112 177.584 -0.182 0.000 1.154 71 A CA 1.032 53.032 52.037 -0.061 0.000 0.679 71 A CB -0.745 18.044 19.000 -0.351 0.000 0.795 71 A HN 0.970 nan 8.150 nan 0.000 0.458 72 H N 0.057 119.152 119.070 0.040 0.000 2.502 72 H HA -0.008 4.549 4.556 0.001 0.000 0.283 72 H C -0.106 175.297 175.328 0.125 0.000 1.015 72 H CA 1.063 57.134 56.048 0.037 0.000 1.298 72 H CB 0.136 29.913 29.762 0.024 0.000 1.411 72 H HN 0.743 nan 8.280 nan 0.000 0.556 76 E N 1.767 121.293 120.200 -1.122 0.000 2.021 76 E HA -0.028 4.323 4.350 0.001 0.000 0.191 76 E C 1.682 178.020 176.600 -0.437 0.000 0.971 76 E CA 1.242 57.239 56.400 -0.671 0.000 0.825 76 E CB -0.471 28.871 29.700 -0.597 0.000 0.788 76 E HN 0.637 nan 8.360 nan 0.000 0.460 77 W N 1.021 122.091 121.300 -0.384 0.000 2.421 77 W HA -0.062 4.598 4.660 0.001 0.000 0.270 77 W C 1.631 177.972 176.519 -0.296 0.000 1.233 77 W CA 0.079 57.253 57.345 -0.285 0.000 1.226 77 W CB -0.627 28.681 29.460 -0.254 0.000 1.121 77 W HN 0.052 nan 8.180 nan 0.000 0.579 78 I N 2.444 122.570 120.570 -0.740 0.000 2.567 78 I HA -0.234 3.937 4.170 0.001 0.000 0.257 78 I C 2.187 178.142 176.117 -0.271 0.000 1.184 78 I CA 1.415 62.348 61.300 -0.612 0.000 1.451 78 I CB -0.244 37.136 38.000 -1.033 0.000 1.089 78 I HN -0.132 nan 8.210 nan 0.000 0.441 79 K N 1.079 121.332 120.400 -0.246 0.000 2.426 79 K HA -0.007 4.314 4.320 0.001 0.000 0.193 79 K C 0.465 177.049 176.600 -0.026 0.000 1.028 79 K CA 0.051 56.273 56.287 -0.108 0.000 1.047 79 K CB -0.177 32.258 32.500 -0.107 0.000 0.821 79 K HN 0.382 nan 8.250 nan 0.000 0.513 80 K N 1.657 122.057 120.400 -0.000 0.000 2.276 80 K HA 0.153 4.474 4.320 0.001 0.000 0.283 80 K C -2.183 174.459 176.600 0.070 0.000 1.044 80 K CA -1.680 54.632 56.287 0.042 0.000 0.944 80 K CB 0.977 33.512 32.500 0.059 0.000 1.012 80 K HN -0.318 nan 8.250 nan 0.000 0.472 81 P HA -0.321 nan 4.420 nan 0.000 0.222 81 P C 0.937 178.287 177.300 0.083 0.000 1.155 81 P CA 1.769 64.906 63.100 0.062 0.000 0.890 81 P CB -0.022 31.706 31.700 0.047 0.000 0.790 82 E N -1.127 119.130 120.200 0.096 0.000 2.338 82 E HA -0.144 4.207 4.350 0.001 0.000 0.197 82 E C 0.922 177.624 176.600 0.170 0.000 1.007 82 E CA 0.955 57.421 56.400 0.111 0.000 0.849 82 E CB -0.849 28.913 29.700 0.103 0.000 0.774 82 E HN 0.314 nan 8.360 nan 0.000 0.506 83 N N 1.332 120.157 118.700 0.209 0.000 2.205 83 N HA 0.148 4.889 4.740 0.001 0.000 0.201 83 N C 0.979 176.634 175.510 0.241 0.000 1.128 83 N CA -0.034 53.209 53.050 0.320 0.000 0.867 83 N CB 0.590 39.302 38.487 0.374 0.000 0.996 83 N HN 0.419 nan 8.380 nan 0.000 0.503 84 I N -1.391 119.271 120.570 0.153 0.000 2.752 84 I HA 0.248 4.418 4.170 0.001 0.000 0.287 84 I C 1.117 177.313 176.117 0.131 0.000 1.188 84 I CA 0.354 61.728 61.300 0.123 0.000 1.427 84 I CB 0.232 38.283 38.000 0.084 0.000 1.365 84 I HN 0.171 nan 8.210 nan 0.000 0.585 85 G N 4.066 112.942 108.800 0.126 0.000 2.179 85 G HA2 -0.276 3.684 3.960 0.001 0.000 0.257 85 G HA3 -0.276 3.684 3.960 0.001 0.000 0.257 85 G C 0.180 175.164 174.900 0.141 0.000 1.010 85 G CA 0.441 45.608 45.100 0.112 0.000 0.736 85 G HN 1.285 nan 8.290 nan 0.000 0.513 86 S N -1.031 114.799 115.700 0.216 0.000 2.686 86 S HA 0.819 5.290 4.470 0.001 0.000 0.270 86 S C 0.190 174.959 174.600 0.281 0.000 1.194 86 S CA -0.814 57.553 58.200 0.278 0.000 0.990 86 S CB 2.021 65.527 63.200 0.510 0.000 1.029 86 S HN 0.586 nan 8.310 nan 0.000 0.560 87 I N 0.835 121.595 120.570 0.317 0.000 2.465 87 I HA 0.463 4.634 4.170 0.001 0.000 0.291 87 I C -1.238 175.161 176.117 0.471 0.000 1.014 87 I CA -0.991 60.511 61.300 0.336 0.000 1.093 87 I CB 2.091 40.243 38.000 0.253 0.000 1.267 87 I HN 0.361 nan 8.210 nan 0.000 0.431 88 V N 7.296 127.491 119.914 0.469 0.000 2.487 88 V HA 0.504 4.625 4.120 0.001 0.000 0.298 88 V C -0.250 176.127 176.094 0.472 0.000 1.028 88 V CA -0.438 62.158 62.300 0.493 0.000 0.860 88 V CB 2.062 34.150 31.823 0.442 0.000 0.991 88 V HN 0.466 nan 8.190 nan 0.000 0.427 89 I N 5.063 125.877 120.570 0.408 0.000 2.410 89 I HA 0.486 4.656 4.170 0.001 0.000 0.286 89 I C -0.804 175.469 176.117 0.261 0.000 1.009 89 I CA -0.720 60.788 61.300 0.348 0.000 1.111 89 I CB 2.084 40.211 38.000 0.211 0.000 1.262 89 I HN 0.254 nan 8.210 nan 0.000 0.443 90 V N 4.812 124.887 119.914 0.269 0.000 2.350 90 V HA 0.249 4.369 4.120 0.001 0.000 0.285 90 V C -0.365 175.826 176.094 0.162 0.000 1.014 90 V CA -0.519 61.900 62.300 0.199 0.000 0.831 90 V CB 1.722 33.691 31.823 0.244 0.000 1.000 90 V HN 0.634 nan 8.190 nan 0.000 0.433 91 D N 3.878 124.345 120.400 0.112 0.000 2.302 91 D HA 0.227 4.867 4.640 0.001 0.000 0.248 91 D C 0.474 176.827 176.300 0.088 0.000 1.094 91 D CA 0.210 54.268 54.000 0.097 0.000 0.897 91 D CB 0.752 41.601 40.800 0.081 0.000 1.200 91 D HN 0.552 nan 8.370 nan 0.000 0.429 92 E N 1.684 121.938 120.200 0.090 0.000 2.230 92 E HA -0.225 4.126 4.350 0.001 0.000 0.206 92 E C 0.434 177.080 176.600 0.077 0.000 1.309 92 E CA 0.742 57.191 56.400 0.081 0.000 0.697 92 E CB -1.635 28.108 29.700 0.071 0.000 1.146 92 E HN 0.529 nan 8.360 nan 0.000 0.363 93 A N 1.155 124.040 122.820 0.109 0.000 2.125 93 A HA -0.230 4.091 4.320 0.001 0.000 0.219 93 A C 2.118 179.773 177.584 0.117 0.000 1.156 93 A CA 1.484 53.603 52.037 0.138 0.000 0.671 93 A CB -0.166 18.995 19.000 0.268 0.000 0.794 93 A HN 0.462 nan 8.150 nan 0.000 0.459 94 Q N 0.108 119.967 119.800 0.099 0.000 2.364 94 Q HA -0.200 4.140 4.340 0.001 0.000 0.209 94 Q C 0.165 176.197 176.000 0.054 0.000 0.977 94 Q CA 1.622 57.477 55.803 0.087 0.000 0.885 94 Q CB -0.622 28.159 28.738 0.073 0.000 0.941 94 Q HN 0.547 nan 8.270 nan 0.000 0.464 95 D N 0.554 120.970 120.400 0.028 0.000 2.269 95 D HA -0.023 4.618 4.640 0.001 0.000 0.208 95 D C 1.741 178.028 176.300 -0.022 0.000 0.963 95 D CA 0.754 54.769 54.000 0.025 0.000 0.864 95 D CB 0.430 41.248 40.800 0.031 0.000 0.936 95 D HN 0.209 nan 8.370 nan 0.000 0.505 96 V N -1.310 118.470 119.914 -0.223 0.000 3.013 96 V HA 0.081 4.201 4.120 0.001 0.000 0.238 96 V C 0.319 176.089 176.094 -0.540 0.000 1.161 96 V CA 0.248 62.163 62.300 -0.641 0.000 1.170 96 V CB 0.750 31.780 31.823 -1.320 0.000 0.917 96 V HN 0.174 nan 8.190 nan 0.000 0.478 97 W N 2.472 123.780 121.300 0.014 0.000 1.950 97 W HA 0.408 5.069 4.660 0.001 0.000 0.289 97 W C -2.823 173.694 176.519 -0.004 0.000 0.883 97 W CA -2.342 55.002 57.345 -0.003 0.000 2.031 97 W CB -0.166 29.268 29.460 -0.043 0.000 2.266 97 W HN 0.202 nan 8.180 nan 0.000 0.400 98 P HA 0.183 nan 4.420 nan 0.000 0.274 98 P C 0.341 177.691 177.300 0.083 0.000 1.237 98 P CA 0.022 63.183 63.100 0.102 0.000 0.793 98 P CB 1.207 32.950 31.700 0.072 0.000 0.977 99 A N 3.140 125.991 122.820 0.052 0.000 2.561 99 A HA 0.088 4.408 4.320 0.001 0.000 0.234 99 A C 0.537 178.137 177.584 0.027 0.000 1.055 99 A CA 0.492 52.545 52.037 0.027 0.000 0.756 99 A CB -0.468 18.540 19.000 0.014 0.000 0.986 99 A HN 0.508 nan 8.150 nan 0.000 0.505 100 R N 0.744 121.254 120.500 0.016 0.000 2.888 100 R HA 0.512 4.852 4.340 0.001 0.000 0.266 100 R C 0.097 176.399 176.300 0.002 0.000 1.020 100 R CA -0.305 55.803 56.100 0.014 0.000 0.963 100 R CB 1.780 32.090 30.300 0.017 0.000 1.197 100 R HN 0.905 nan 8.270 nan 0.000 0.481 101 S N 0.644 116.345 115.700 0.002 0.000 2.563 101 S HA 0.166 4.637 4.470 0.001 0.000 0.284 101 S C 0.412 175.007 174.600 -0.008 0.000 1.331 101 S CA -0.727 57.471 58.200 -0.003 0.000 1.047 101 S CB 0.840 64.039 63.200 -0.002 0.000 0.859 101 S HN 0.681 nan 8.310 nan 0.000 0.514 102 A N 2.275 125.088 122.820 -0.012 0.000 2.546 102 A HA 0.508 4.829 4.320 0.001 0.000 0.243 102 A C 1.588 179.163 177.584 -0.015 0.000 1.063 102 A CA 0.005 52.032 52.037 -0.016 0.000 0.757 102 A CB -1.385 17.605 19.000 -0.017 0.000 0.991 102 A HN 2.491 nan 8.150 nan 0.000 0.503 103 G N 1.990 110.779 108.800 -0.018 0.000 2.168 103 G HA2 -0.195 3.766 3.960 0.001 0.000 0.257 103 G HA3 -0.195 3.766 3.960 0.001 0.000 0.257 103 G C 0.525 175.416 174.900 -0.014 0.000 0.997 103 G CA 0.921 46.011 45.100 -0.017 0.000 0.708 103 G HN 2.111 nan 8.290 nan 0.000 0.520 104 S N -0.618 115.075 115.700 -0.012 0.000 2.617 104 S HA 0.607 5.078 4.470 0.001 0.000 0.269 104 S C 0.620 175.213 174.600 -0.012 0.000 1.292 104 S CA -0.361 57.834 58.200 -0.009 0.000 1.010 104 S CB 2.005 65.202 63.200 -0.005 0.000 0.944 104 S HN 0.503 nan 8.310 nan 0.000 0.536 105 K N 0.900 121.294 120.400 -0.011 0.000 2.485 105 K HA 0.068 4.389 4.320 0.001 0.000 0.277 105 K C -0.540 176.051 176.600 -0.015 0.000 0.990 105 K CA 0.132 56.411 56.287 -0.014 0.000 0.994 105 K CB -0.066 32.426 32.500 -0.013 0.000 0.906 105 K HN 0.718 nan 8.250 nan 0.000 0.488 106 I N 7.432 127.988 120.570 -0.023 0.000 2.337 106 I HA 0.120 4.291 4.170 0.001 0.000 0.291 106 I C -1.911 174.189 176.117 -0.028 0.000 1.046 106 I CA -2.292 58.993 61.300 -0.025 0.000 1.324 106 I CB 1.177 39.154 38.000 -0.039 0.000 1.409 106 I HN 0.423 nan 8.210 nan 0.000 0.494 107 P HA 0.082 nan 4.420 nan 0.000 0.272 107 P C 0.228 177.484 177.300 -0.075 0.000 1.230 107 P CA -0.169 62.915 63.100 -0.026 0.000 0.788 107 P CB 0.811 32.529 31.700 0.029 0.000 0.949 108 E N 0.910 120.982 120.200 -0.213 0.000 2.118 108 E HA -0.215 4.136 4.350 0.001 0.000 0.195 108 E C 1.499 177.919 176.600 -0.299 0.000 0.992 108 E CA 1.405 57.540 56.400 -0.442 0.000 0.804 108 E CB -0.670 28.445 29.700 -0.975 0.000 0.741 108 E HN 0.400 nan 8.360 nan 0.000 0.458 109 N N -0.825 117.816 118.700 -0.098 0.000 2.550 109 N HA -0.069 4.672 4.740 0.001 0.000 0.186 109 N C 0.850 176.727 175.510 0.613 0.000 1.110 109 N CA 0.365 53.691 53.050 0.460 0.000 0.912 109 N CB 0.364 39.130 38.487 0.464 0.000 0.968 109 N HN -0.003 nan 8.380 nan 0.000 0.448 110 V N -0.842 119.226 119.914 0.258 0.000 2.788 110 V HA 0.038 4.158 4.120 0.001 0.000 0.241 110 V C 1.977 177.978 176.094 -0.155 0.000 1.083 110 V CA 0.488 62.794 62.300 0.009 0.000 1.103 110 V CB -0.241 31.593 31.823 0.019 0.000 0.800 110 V HN 0.163 nan 8.190 nan 0.000 0.476 111 Q N 0.809 120.588 119.800 -0.036 0.000 2.181 111 Q HA -0.206 4.134 4.340 0.001 0.000 0.205 111 Q C 2.024 177.994 176.000 -0.050 0.000 0.980 111 Q CA 2.232 58.000 55.803 -0.059 0.000 0.862 111 Q CB -0.355 28.365 28.738 -0.031 0.000 0.905 111 Q HN 0.859 nan 8.270 nan 0.000 0.429 112 W N -0.610 120.638 121.300 -0.086 0.000 2.595 112 W HA -0.021 4.640 4.660 0.001 0.000 0.257 112 W C 0.741 177.200 176.519 -0.099 0.000 1.267 112 W CA 0.254 57.552 57.345 -0.078 0.000 1.300 112 W CB -0.708 28.739 29.460 -0.022 0.000 1.120 112 W HN 0.123 nan 8.180 nan 0.000 0.618 113 L N 2.358 122.993 121.223 -0.980 0.000 2.083 113 L HA -0.280 4.060 4.340 0.001 0.000 0.209 113 L C 2.455 179.036 176.870 -0.482 0.000 1.083 113 L CA 2.435 56.612 54.840 -1.106 0.000 0.752 113 L CB -1.070 40.339 42.059 -1.084 0.000 0.899 113 L HN 0.134 nan 8.230 nan 0.000 0.433 114 N N -0.835 117.666 118.700 -0.332 0.000 2.512 114 N HA -0.145 4.596 4.740 0.001 0.000 0.183 114 N C 1.071 176.466 175.510 -0.191 0.000 1.073 114 N CA 1.296 54.224 53.050 -0.204 0.000 0.911 114 N CB -0.223 38.158 38.487 -0.177 0.000 0.964 114 N HN 0.288 nan 8.380 nan 0.000 0.447 115 T N -3.290 111.121 114.554 -0.237 0.000 3.215 115 T HA 0.138 4.489 4.350 0.001 0.000 0.271 115 T C 0.900 175.446 174.700 -0.257 0.000 1.012 115 T CA -0.223 61.622 62.100 -0.424 0.000 0.899 115 T CB -0.847 67.614 68.868 -0.678 0.000 1.089 115 T HN 0.536 nan 8.240 nan 0.000 0.552 116 H N 1.307 120.275 119.070 -0.171 0.000 2.457 116 H HA 0.080 4.637 4.556 0.001 0.000 0.297 116 H C 2.167 177.522 175.328 0.044 0.000 1.092 116 H CA 1.022 57.057 56.048 -0.022 0.000 1.309 116 H CB -0.188 29.448 29.762 -0.209 0.000 1.382 116 H HN 0.275 nan 8.280 nan 0.000 0.535 117 R N -0.097 120.017 120.500 -0.642 0.000 2.148 117 R HA -0.072 4.268 4.340 0.001 0.000 0.227 117 R C 1.897 178.204 176.300 0.010 0.000 1.103 117 R CA 1.275 57.170 56.100 -0.343 0.000 0.983 117 R CB -0.314 29.796 30.300 -0.317 0.000 0.874 117 R HN 0.671 nan 8.270 nan 0.000 0.451 118 H N 0.161 119.172 119.070 -0.098 0.000 2.319 118 H HA -0.128 4.429 4.556 0.001 0.000 0.299 118 H C 1.480 176.809 175.328 0.003 0.000 1.092 118 H CA 0.998 57.027 56.048 -0.031 0.000 1.302 118 H CB 0.203 29.963 29.762 -0.002 0.000 1.373 118 H HN 0.137 nan 8.280 nan 0.000 0.497 119 Q N -0.139 119.769 119.800 0.180 0.000 2.444 119 Q HA 0.110 4.450 4.340 0.001 0.000 0.206 119 Q C 1.188 177.258 176.000 0.118 0.000 0.948 119 Q CA 0.493 56.376 55.803 0.133 0.000 0.946 119 Q CB 0.428 29.246 28.738 0.134 0.000 1.027 119 Q HN 0.602 nan 8.270 nan 0.000 0.513 120 G N 0.759 109.612 108.800 0.088 0.000 2.283 120 G HA2 -0.249 3.712 3.960 0.001 0.000 0.280 120 G HA3 -0.249 3.712 3.960 0.001 0.000 0.280 120 G C -0.154 174.815 174.900 0.116 0.000 1.029 120 G CA -0.060 45.081 45.100 0.067 0.000 0.840 120 G HN 0.275 nan 8.290 nan 0.000 0.505 121 I N 1.043 121.727 120.570 0.190 0.000 2.312 121 I HA 0.245 4.415 4.170 0.001 0.000 0.291 121 I C 0.272 176.541 176.117 0.254 0.000 1.031 121 I CA -0.816 60.634 61.300 0.249 0.000 1.293 121 I CB 0.844 39.041 38.000 0.329 0.000 1.403 121 I HN 0.069 nan 8.210 nan 0.000 0.484 122 D N 7.504 127.999 120.400 0.158 0.000 2.256 122 D HA 0.467 5.108 4.640 0.001 0.000 0.250 122 D C -0.149 176.171 176.300 0.033 0.000 1.093 122 D CA 0.005 54.033 54.000 0.047 0.000 0.882 122 D CB 2.270 43.080 40.800 0.016 0.000 1.185 122 D HN 0.318 nan 8.370 nan 0.000 0.437 123 I N 2.276 122.731 120.570 -0.192 0.000 2.498 123 I HA 0.315 4.486 4.170 0.001 0.000 0.290 123 I C -0.814 175.116 176.117 -0.311 0.000 1.032 123 I CA -0.764 60.468 61.300 -0.114 0.000 1.073 123 I CB 1.483 39.332 38.000 -0.252 0.000 1.251 123 I HN 0.131 nan 8.210 nan 0.000 0.426 124 F N 5.475 125.486 119.950 0.102 0.000 2.482 124 F HA 0.596 5.123 4.527 0.001 0.000 0.331 124 F C -0.097 175.774 175.800 0.119 0.000 1.115 124 F CA -0.980 57.087 58.000 0.111 0.000 0.955 124 F CB 2.031 41.129 39.000 0.163 0.000 1.136 124 F HN 0.080 nan 8.300 nan 0.000 0.452 125 V N 2.125 122.174 119.914 0.226 0.000 2.487 125 V HA 0.722 4.842 4.120 0.001 0.000 0.298 125 V C -0.981 175.229 176.094 0.193 0.000 1.028 125 V CA -0.906 61.520 62.300 0.209 0.000 0.860 125 V CB 1.452 33.360 31.823 0.142 0.000 0.991 125 V HN 0.526 nan 8.190 nan 0.000 0.427 126 L N 3.993 125.326 121.223 0.183 0.000 2.329 126 L HA 0.938 5.279 4.340 0.001 0.000 0.279 126 L C 0.273 177.221 176.870 0.131 0.000 1.014 126 L CA 0.429 55.362 54.840 0.156 0.000 0.814 126 L CB 1.882 44.018 42.059 0.127 0.000 1.257 126 L HN 1.091 nan 8.230 nan 0.000 0.424 127 T N -0.156 114.474 114.554 0.126 0.000 2.739 127 T HA 0.262 4.612 4.350 0.001 0.000 0.303 127 T C 0.175 174.944 174.700 0.115 0.000 1.389 127 T CA -0.319 61.846 62.100 0.109 0.000 1.001 127 T CB 1.284 70.211 68.868 0.098 0.000 1.436 127 T HN 0.649 nan 8.240 nan 0.000 0.500 128 Q N -0.273 119.588 119.800 0.102 0.000 2.269 128 Q HA 0.315 4.656 4.340 0.001 0.000 0.201 128 Q C 0.776 176.861 176.000 0.143 0.000 0.946 128 Q CA 0.573 56.440 55.803 0.108 0.000 0.877 128 Q CB 0.392 29.180 28.738 0.083 0.000 0.963 128 Q HN 0.715 nan 8.270 nan 0.000 0.472 129 G N -0.383 108.490 108.800 0.122 0.000 2.759 129 G HA2 0.302 4.263 3.960 0.001 0.000 0.297 129 G HA3 0.302 4.263 3.960 0.001 0.000 0.297 129 G C -2.752 172.189 174.900 0.068 0.000 1.434 129 G CA -1.050 44.119 45.100 0.116 0.000 0.980 129 G HN -0.286 nan 8.290 nan 0.000 0.531 130 P HA -0.036 nan 4.420 nan 0.000 0.218 130 P C 1.382 178.660 177.300 -0.036 0.000 1.149 130 P CA 0.993 64.069 63.100 -0.040 0.000 0.817 130 P CB 0.307 31.948 31.700 -0.099 0.000 0.785 131 K N -0.603 119.785 120.400 -0.020 0.000 2.555 131 K HA 0.072 4.392 4.320 0.001 0.000 0.193 131 K C 1.581 178.181 176.600 -0.000 0.000 1.032 131 K CA 0.311 56.586 56.287 -0.020 0.000 1.004 131 K CB -0.443 32.045 32.500 -0.020 0.000 0.804 131 K HN 0.221 nan 8.250 nan 0.000 0.496 132 L N 0.691 121.923 121.223 0.016 0.000 2.478 132 L HA 0.041 4.381 4.340 0.001 0.000 0.223 132 L C 0.634 177.528 176.870 0.040 0.000 1.140 132 L CA 0.349 55.208 54.840 0.032 0.000 0.842 132 L CB -0.041 42.045 42.059 0.046 0.000 0.953 132 L HN 0.113 nan 8.230 nan 0.000 0.452 133 L N -0.942 120.295 121.223 0.025 0.000 2.344 133 L HA 0.281 4.622 4.340 0.001 0.000 0.272 133 L C 0.106 176.983 176.870 0.011 0.000 1.035 133 L CA -0.933 53.930 54.840 0.038 0.000 0.807 133 L CB 1.002 43.069 42.059 0.012 0.000 1.237 133 L HN -0.133 nan 8.230 nan 0.000 0.442 134 D N 1.277 121.697 120.400 0.034 0.000 2.531 134 D HA -0.072 4.569 4.640 0.001 0.000 0.239 134 D C 0.893 177.153 176.300 -0.066 0.000 1.144 134 D CA 0.560 54.558 54.000 -0.002 0.000 0.869 134 D CB 1.114 41.927 40.800 0.021 0.000 1.160 134 D HN 0.522 nan 8.370 nan 0.000 0.484 135 Q N 2.728 122.489 119.800 -0.065 0.000 2.197 135 Q HA -0.191 4.149 4.340 0.001 0.000 0.207 135 Q C 1.268 177.197 176.000 -0.118 0.000 0.984 135 Q CA 1.004 56.754 55.803 -0.088 0.000 0.869 135 Q CB 0.107 28.803 28.738 -0.071 0.000 0.906 135 Q HN 0.495 nan 8.270 nan 0.000 0.426 136 N N 0.329 118.956 118.700 -0.121 0.000 2.331 136 N HA -0.110 4.631 4.740 0.001 0.000 0.180 136 N C 1.621 176.991 175.510 -0.235 0.000 1.019 136 N CA 0.608 53.564 53.050 -0.156 0.000 0.881 136 N CB 0.010 38.416 38.487 -0.135 0.000 0.972 136 N HN 0.179 nan 8.380 nan 0.000 0.435 137 L N 1.329 122.393 121.223 -0.266 0.000 2.095 137 L HA 0.071 4.412 4.340 0.001 0.000 0.204 137 L C 2.088 178.777 176.870 -0.302 0.000 1.080 137 L CA 1.350 55.963 54.840 -0.379 0.000 0.759 137 L CB -0.331 41.466 42.059 -0.437 0.000 0.914 137 L HN -0.139 nan 8.230 nan 0.000 0.439 138 R N -0.546 119.819 120.500 -0.224 0.000 2.096 138 R HA -0.128 4.212 4.340 0.001 0.000 0.235 138 R C 2.130 178.314 176.300 -0.193 0.000 1.127 138 R CA 1.865 57.841 56.100 -0.207 0.000 0.968 138 R CB -0.839 29.358 30.300 -0.172 0.000 0.861 138 R HN 0.650 nan 8.270 nan 0.000 0.440 139 T N -0.869 113.580 114.554 -0.174 0.000 2.849 139 T HA -0.094 4.256 4.350 0.001 0.000 0.270 139 T C 1.656 176.262 174.700 -0.156 0.000 1.066 139 T CA 1.009 63.020 62.100 -0.149 0.000 1.130 139 T CB -0.156 68.633 68.868 -0.131 0.000 0.864 139 T HN 0.164 nan 8.240 nan 0.000 0.481 140 L N 0.841 121.945 121.223 -0.198 0.000 2.558 140 L HA 0.266 4.607 4.340 0.001 0.000 0.225 140 L C 0.563 177.314 176.870 -0.198 0.000 1.128 140 L CA -0.309 54.412 54.840 -0.198 0.000 0.868 140 L CB -0.046 41.854 42.059 -0.265 0.000 1.006 140 L HN 0.116 nan 8.230 nan 0.000 0.454 141 V N 0.935 120.725 119.914 -0.206 0.000 2.585 141 V HA -0.006 4.115 4.120 0.001 0.000 0.296 141 V C 1.199 177.212 176.094 -0.136 0.000 1.035 141 V CA 0.477 62.661 62.300 -0.194 0.000 1.084 141 V CB 1.027 32.729 31.823 -0.203 0.000 0.953 141 V HN 0.376 nan 8.190 nan 0.000 0.483 142 R N 2.619 123.043 120.500 -0.126 0.000 2.476 142 R HA 0.283 4.623 4.340 0.001 0.000 0.276 142 R C 0.234 176.479 176.300 -0.091 0.000 0.941 142 R CA -0.144 55.901 56.100 -0.093 0.000 1.088 142 R CB 0.676 30.927 30.300 -0.081 0.000 1.216 142 R HN 0.624 nan 8.270 nan 0.000 0.533 143 K N 0.578 120.916 120.400 -0.103 0.000 2.588 143 K HA 0.157 4.478 4.320 0.001 0.000 0.250 143 K C -2.046 174.513 176.600 -0.068 0.000 0.972 143 K CA -0.691 55.514 56.287 -0.136 0.000 0.821 143 K CB 1.296 33.675 32.500 -0.202 0.000 1.249 143 K HN -0.116 nan 8.250 nan 0.000 0.442 144 H N 3.536 122.530 119.070 -0.127 0.000 2.727 144 H HA 0.373 4.929 4.556 0.001 0.000 0.330 144 H C -1.857 173.536 175.328 0.108 0.000 0.986 144 H CA -0.555 55.525 56.048 0.054 0.000 1.251 144 H CB 0.324 30.180 29.762 0.156 0.000 1.493 144 H HN 0.452 nan 8.280 nan 0.000 0.515 145 Y N 3.585 124.156 120.300 0.451 0.000 2.360 145 Y HA 0.348 4.899 4.550 0.001 0.000 0.337 145 Y C 0.044 176.131 175.900 0.312 0.000 1.039 145 Y CA -0.563 57.693 58.100 0.260 0.000 1.109 145 Y CB 1.212 39.794 38.460 0.203 0.000 1.201 145 Y HN 0.728 nan 8.280 nan 0.000 0.458 146 H N 2.582 121.829 119.070 0.295 0.000 2.589 146 H HA 0.583 5.139 4.556 0.001 0.000 0.351 146 H C -1.399 174.035 175.328 0.178 0.000 1.074 146 H CA -0.729 55.474 56.048 0.258 0.000 1.203 146 H CB 0.944 30.882 29.762 0.292 0.000 1.558 146 H HN 0.631 nan 8.280 nan 0.000 0.522 147 I N 4.662 125.010 120.570 -0.371 0.000 2.301 147 I HA 0.427 4.597 4.170 0.001 0.000 0.292 147 I C 0.096 176.033 176.117 -0.300 0.000 1.046 147 I CA -0.403 60.757 61.300 -0.233 0.000 1.282 147 I CB 0.887 38.762 38.000 -0.208 0.000 1.409 147 I HN 0.625 nan 8.210 nan 0.000 0.484 148 A N 4.956 127.759 122.820 -0.028 0.000 2.312 148 A HA 0.740 5.060 4.320 0.001 0.000 0.328 148 A C -0.231 177.354 177.584 0.002 0.000 1.158 148 A CA -0.455 51.630 52.037 0.080 0.000 0.821 148 A CB 1.496 20.611 19.000 0.191 0.000 1.170 148 A HN 0.600 nan 8.150 nan 0.000 0.490 149 S N 1.340 117.046 115.700 0.010 0.000 2.521 149 S HA 0.532 5.003 4.470 0.001 0.000 0.295 149 S C -0.230 174.376 174.600 0.009 0.000 1.098 149 S CA -0.850 57.340 58.200 -0.017 0.000 0.999 149 S CB 0.750 63.924 63.200 -0.044 0.000 1.034 149 S HN 1.031 nan 8.310 nan 0.000 0.483 150 N N 2.785 121.487 118.700 0.005 0.000 2.364 150 N HA 0.285 5.025 4.740 0.001 0.000 0.264 150 N C -0.108 175.406 175.510 0.008 0.000 1.263 150 N CA -0.524 52.533 53.050 0.012 0.000 0.959 150 N CB 0.071 38.565 38.487 0.011 0.000 1.204 150 N HN 0.839 nan 8.380 nan 0.000 0.550 156 T N 2.773 117.345 114.554 0.030 0.000 2.797 156 T HA 0.400 4.751 4.350 0.001 0.000 0.279 156 T C -0.879 173.867 174.700 0.076 0.000 0.991 156 T CA -0.625 61.509 62.100 0.057 0.000 0.979 156 T CB 1.379 70.268 68.868 0.036 0.000 0.943 156 T HN 0.254 nan 8.240 nan 0.000 0.444 157 L N 4.754 126.034 121.223 0.096 0.000 2.260 157 L HA 0.504 4.845 4.340 0.001 0.000 0.289 157 L C -0.941 175.955 176.870 0.043 0.000 1.057 157 L CA -0.265 54.635 54.840 0.099 0.000 0.811 157 L CB 0.088 42.193 42.059 0.076 0.000 1.184 157 L HN 0.558 nan 8.230 nan 0.000 0.429 158 L N 4.999 126.222 121.223 -0.000 0.000 2.307 158 L HA 0.553 4.894 4.340 0.001 0.000 0.282 158 L C -0.088 176.565 176.870 -0.362 0.000 1.051 158 L CA -0.393 54.270 54.840 -0.294 0.000 0.804 158 L CB 1.453 43.251 42.059 -0.436 0.000 1.197 158 L HN 0.615 nan 8.230 nan 0.000 0.431 159 E N 3.226 123.109 120.200 -0.528 0.000 2.256 159 E HA 0.396 4.747 4.350 0.001 0.000 0.268 159 E C -1.774 174.500 176.600 -0.544 0.000 0.877 159 E CA -0.599 55.590 56.400 -0.351 0.000 0.757 159 E CB 1.763 31.419 29.700 -0.073 0.000 1.183 159 E HN 0.425 nan 8.360 nan 0.000 0.418 160 W N 2.699 123.911 121.300 -0.146 0.000 2.929 160 W HA 0.369 5.030 4.660 0.001 0.000 0.345 160 W C 0.601 177.021 176.519 -0.164 0.000 1.151 160 W CA -0.804 56.459 57.345 -0.137 0.000 1.111 160 W CB 1.360 30.777 29.460 -0.071 0.000 1.449 160 W HN 0.423 nan 8.180 nan 0.000 0.572 161 K N 1.211 121.666 120.400 0.092 0.000 2.374 161 K HA 0.206 4.527 4.320 0.001 0.000 0.196 161 K C 0.356 176.961 176.600 0.008 0.000 1.023 161 K CA 0.223 56.504 56.287 -0.011 0.000 1.103 161 K CB 0.479 32.940 32.500 -0.065 0.000 0.848 161 K HN 0.501 nan 8.250 nan 0.000 0.528 162 I N -4.311 116.296 120.570 0.062 0.000 3.279 162 I HA 0.338 4.509 4.170 0.001 0.000 0.315 162 I C -0.426 175.694 176.117 0.005 0.000 1.187 162 I CA -1.367 59.929 61.300 -0.006 0.000 0.953 162 I CB 1.768 39.744 38.000 -0.041 0.000 1.279 162 I HN -0.259 nan 8.210 nan 0.000 0.465 163 C N 3.359 122.606 119.300 -0.089 0.000 2.651 163 C HA 0.658 5.119 4.460 0.001 0.000 0.410 163 C C 0.930 175.812 174.990 -0.180 0.000 1.372 163 C CA -0.086 58.841 59.018 -0.152 0.000 1.707 163 C CB -0.952 26.639 27.740 -0.247 0.000 2.501 163 C HN 0.785 nan 8.230 nan 0.000 0.598 164 A N 5.752 128.474 122.820 -0.164 0.000 2.316 164 A HA 0.322 4.642 4.320 0.001 0.000 0.311 164 A C 0.976 178.345 177.584 -0.358 0.000 1.339 164 A CA -0.223 51.429 52.037 -0.642 0.000 0.960 164 A CB 0.143 17.991 19.000 -1.921 0.000 1.152 164 A HN 0.943 nan 8.150 nan 0.000 0.547 165 D N 0.843 121.086 120.400 -0.261 0.000 2.218 165 D HA -0.081 4.559 4.640 0.001 0.000 0.204 165 D C -0.067 176.143 176.300 -0.150 0.000 0.976 165 D CA 1.502 55.401 54.000 -0.169 0.000 0.853 165 D CB 0.379 41.099 40.800 -0.134 0.000 0.939 165 D HN 0.589 nan 8.370 nan 0.000 0.481 166 D N -0.908 119.376 120.400 -0.193 0.000 2.412 166 D HA 0.128 4.769 4.640 0.001 0.000 0.276 166 D C -1.872 174.300 176.300 -0.213 0.000 1.196 166 D CA -1.889 52.019 54.000 -0.154 0.000 0.905 166 D CB 1.618 42.359 40.800 -0.097 0.000 1.081 166 D HN -0.140 nan 8.370 nan 0.000 0.502 167 P HA -0.122 nan 4.420 nan 0.000 0.215 167 P C 1.703 178.980 177.300 -0.038 0.000 1.157 167 P CA 0.488 63.386 63.100 -0.336 0.000 0.868 167 P CB 0.533 31.847 31.700 -0.644 0.000 0.788 168 V N -0.018 119.830 119.914 -0.110 0.000 2.295 168 V HA -0.187 3.934 4.120 0.001 0.000 0.246 168 V C 1.757 177.885 176.094 0.057 0.000 1.049 168 V CA 1.222 63.537 62.300 0.026 0.000 1.024 168 V CB -1.033 30.810 31.823 0.033 0.000 0.648 168 V HN 0.154 nan 8.190 nan 0.000 0.447 172 S N 1.482 117.262 115.700 0.134 0.000 2.440 172 S HA -0.126 4.344 4.470 0.001 0.000 0.238 172 S C 1.656 176.328 174.600 0.121 0.000 1.010 172 S CA 2.060 60.317 58.200 0.095 0.000 0.972 172 S CB -0.640 62.606 63.200 0.076 0.000 0.774 172 S HN 1.502 nan 8.310 nan 0.000 0.501 173 S N 0.466 116.295 115.700 0.214 0.000 2.556 173 S HA 0.658 5.129 4.470 0.001 0.000 0.216 173 S C 0.605 175.312 174.600 0.179 0.000 0.970 173 S CA -0.161 58.185 58.200 0.243 0.000 0.912 173 S CB -0.145 63.235 63.200 0.300 0.000 0.790 173 S HN 0.759 nan 8.310 nan 0.000 0.504 174 A N 1.361 124.143 122.820 -0.063 0.000 2.271 174 A HA 0.675 4.996 4.320 0.001 0.000 0.288 174 A C -0.564 176.988 177.584 -0.053 0.000 1.094 174 A CA -0.462 51.224 52.037 -0.584 0.000 0.828 174 A CB 0.056 18.362 19.000 -1.156 0.000 1.091 174 A HN 0.334 nan 8.150 nan 0.000 0.493 175 F N 1.016 120.742 119.950 -0.375 0.000 2.411 175 F HA 0.414 4.942 4.527 0.001 0.000 0.350 175 F C 0.771 176.445 175.800 -0.210 0.000 1.114 175 F CA -0.368 57.508 58.000 -0.207 0.000 1.135 175 F CB 1.435 40.354 39.000 -0.134 0.000 1.120 175 F HN 0.355 nan 8.300 nan 0.000 0.495 176 S N 2.145 117.822 115.700 -0.037 0.000 2.451 176 S HA 0.700 5.171 4.470 0.001 0.000 0.301 176 S C -0.444 174.144 174.600 -0.020 0.000 1.116 176 S CA -0.644 57.528 58.200 -0.048 0.000 1.093 176 S CB 1.239 64.403 63.200 -0.060 0.000 1.017 176 S HN 0.646 nan 8.310 nan 0.000 0.482 177 S N 2.142 117.847 115.700 0.007 0.000 2.595 177 S HA 0.673 5.143 4.470 0.001 0.000 0.281 177 S C -0.622 173.991 174.600 0.022 0.000 1.117 177 S CA -0.881 57.325 58.200 0.010 0.000 0.873 177 S CB 0.868 64.080 63.200 0.021 0.000 1.108 177 S HN 0.507 nan 8.310 nan 0.000 0.477 178 I N 2.265 122.844 120.570 0.016 0.000 2.710 178 I HA 0.234 4.405 4.170 0.001 0.000 0.286 178 I C -0.243 175.906 176.117 0.053 0.000 1.181 178 I CA -0.327 60.996 61.300 0.038 0.000 1.430 178 I CB 0.036 38.050 38.000 0.022 0.000 1.367 178 I HN 0.739 nan 8.210 nan 0.000 0.577 179 Y N 7.196 127.473 120.300 -0.040 0.000 2.544 179 Y HA 0.356 4.907 4.550 0.001 0.000 0.330 179 Y C 0.287 176.153 175.900 -0.057 0.000 1.136 179 Y CA 0.292 58.358 58.100 -0.058 0.000 1.417 179 Y CB 0.227 38.655 38.460 -0.053 0.000 1.229 179 Y HN 0.717 nan 8.280 nan 0.000 0.532 180 T N 5.880 120.092 114.554 -0.569 0.000 2.900 180 T HA 0.741 5.091 4.350 0.001 0.000 0.295 180 T C -1.189 173.187 174.700 -0.540 0.000 1.044 180 T CA -0.980 60.880 62.100 -0.400 0.000 0.995 180 T CB 1.334 70.068 68.868 -0.224 0.000 1.072 180 T HN 0.653 nan 8.240 nan 0.000 0.473 181 L N 1.398 122.418 121.223 -0.338 0.000 2.350 181 L HA 0.539 4.880 4.340 0.001 0.000 0.260 181 L C -0.300 176.465 176.870 -0.175 0.000 1.015 181 L CA -1.276 53.394 54.840 -0.283 0.000 0.821 181 L CB 2.147 44.075 42.059 -0.217 0.000 1.370 181 L HN 0.761 nan 8.230 nan 0.000 0.416 182 D N 1.505 121.807 120.400 -0.164 0.000 2.383 182 D HA 0.003 4.644 4.640 0.001 0.000 0.252 182 D C 0.758 177.011 176.300 -0.080 0.000 1.166 182 D CA -0.050 53.883 54.000 -0.111 0.000 0.879 182 D CB 1.417 42.148 40.800 -0.115 0.000 1.164 182 D HN 0.570 nan 8.370 nan 0.000 0.462 183 K N 2.780 123.154 120.400 -0.044 0.000 2.362 183 K HA -0.100 4.221 4.320 0.001 0.000 0.200 183 K C 0.854 177.462 176.600 0.013 0.000 1.046 183 K CA 0.902 57.184 56.287 -0.008 0.000 0.952 183 K CB 0.154 32.655 32.500 0.002 0.000 0.753 183 K HN 0.221 nan 8.250 nan 0.000 0.466 184 K N 1.250 121.645 120.400 -0.007 0.000 2.446 184 K HA 0.070 4.391 4.320 0.001 0.000 0.203 184 K C 1.418 178.015 176.600 -0.005 0.000 1.027 184 K CA -0.047 56.247 56.287 0.010 0.000 1.166 184 K CB 0.672 33.173 32.500 0.001 0.000 0.869 184 K HN -0.011 nan 8.250 nan 0.000 0.504 185 V N 0.428 120.306 119.914 -0.059 0.000 2.392 185 V HA -0.281 3.840 4.120 0.001 0.000 0.249 185 V C 1.280 177.302 176.094 -0.120 0.000 1.059 185 V CA 1.815 64.023 62.300 -0.153 0.000 1.051 185 V CB -0.340 31.314 31.823 -0.282 0.000 0.658 185 V HN 0.341 nan 8.190 nan 0.000 0.455 186 Y N 0.442 120.773 120.300 0.051 0.000 2.616 186 Y HA -0.027 4.524 4.550 0.001 0.000 0.296 186 Y C 2.139 178.060 175.900 0.035 0.000 1.154 186 Y CA 1.073 59.212 58.100 0.065 0.000 1.325 186 Y CB -0.375 38.112 38.460 0.045 0.000 1.007 186 Y HN 0.402 nan 8.280 nan 0.000 0.542 187 D N -0.597 119.887 120.400 0.141 0.000 2.348 187 D HA -0.037 4.604 4.640 0.001 0.000 0.216 187 D C 1.514 177.854 176.300 0.066 0.000 0.970 187 D CA 1.027 55.077 54.000 0.083 0.000 0.889 187 D CB 0.127 40.956 40.800 0.049 0.000 0.912 187 D HN 0.363 nan 8.370 nan 0.000 0.524 188 L N -1.653 119.611 121.223 0.069 0.000 2.817 188 L HA 0.211 4.551 4.340 0.001 0.000 0.248 188 L C -0.411 176.536 176.870 0.129 0.000 1.133 188 L CA -0.278 54.595 54.840 0.056 0.000 0.935 188 L CB 0.669 42.724 42.059 -0.007 0.000 1.266 188 L HN -0.084 nan 8.230 nan 0.000 0.535 189 Y N 0.325 120.625 120.300 -0.001 0.000 2.519 189 Y HA 0.488 5.039 4.550 0.001 0.000 0.336 189 Y C -1.374 174.610 175.900 0.139 0.000 1.089 189 Y CA -1.064 57.041 58.100 0.008 0.000 1.025 189 Y CB 1.718 40.120 38.460 -0.096 0.000 1.318 189 Y HN -0.097 nan 8.280 nan 0.000 0.452 190 E N 3.063 122.877 120.200 -0.644 0.000 2.275 190 E HA 0.535 4.886 4.350 0.001 0.000 0.270 190 E C -1.242 174.875 176.600 -0.805 0.000 0.882 190 E CA -0.671 55.447 56.400 -0.471 0.000 0.758 190 E CB 1.700 31.279 29.700 -0.201 0.000 1.195 190 E HN 0.702 nan 8.360 nan 0.000 0.419 191 S N 0.000 115.414 115.700 -0.476 0.000 2.498 191 S HA 0.000 4.471 4.470 0.001 0.000 0.327 191 S CA 0.000 58.063 58.200 -0.227 0.000 1.107 191 S CB 0.000 63.250 63.200 0.084 0.000 0.593 191 S HN 0.000 nan 8.310 nan 0.000 0.517