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 1kqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PADFNGTWEM LSNDNFEDVM KALDIDFATR KIAVHLKQTK VIVQNGDKFE DATA SEQUENCE TKTLSTFRNY EVNFVIGEEF DEQTKGLDNR TVKTLVKWDG DKLVCVQKGE DATA SEQUENCE KENRGWKQWI EGDLLHLEIH CQDKVCHQVF KKKN 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.217 177.300 -0.138 0.000 1.155 1 P CA 0.000 62.873 63.100 -0.379 0.000 0.800 1 P CB 0.000 31.268 31.700 -0.720 0.000 0.726 2 A N 0.250 123.059 122.820 -0.018 0.000 2.287 2 A HA 0.525 4.845 4.320 0.000 0.000 0.273 2 A C -0.392 177.294 177.584 0.171 0.000 1.091 2 A CA 0.327 52.411 52.037 0.078 0.000 0.817 2 A CB 0.020 19.041 19.000 0.035 0.000 1.069 2 A HN 0.329 nan 8.150 nan 0.000 0.492 3 D N 0.485 120.910 120.400 0.042 0.000 2.472 3 D HA 0.406 5.046 4.640 0.000 0.000 0.234 3 D C -0.429 175.951 176.300 0.133 0.000 1.088 3 D CA -0.216 53.867 54.000 0.139 0.000 0.882 3 D CB 0.086 40.943 40.800 0.096 0.000 1.037 3 D HN 0.326 nan 8.370 nan 0.000 0.520 4 F N 1.013 121.171 119.950 0.347 0.000 2.811 4 F HA 0.116 4.643 4.527 0.000 0.000 0.301 4 F C 1.445 177.533 175.800 0.479 0.000 1.151 4 F CA -0.369 57.877 58.000 0.410 0.000 1.412 4 F CB -0.026 39.222 39.000 0.413 0.000 1.113 4 F HN 0.128 nan 8.300 nan 0.000 0.579 5 N N 1.710 120.661 118.700 0.418 0.000 2.357 5 N HA 0.278 5.018 4.740 0.000 0.000 0.257 5 N C 0.471 176.114 175.510 0.223 0.000 1.250 5 N CA 1.360 54.567 53.050 0.262 0.000 0.862 5 N CB 0.672 39.225 38.487 0.109 0.000 1.066 5 N HN 0.437 nan 8.380 nan 0.000 0.468 6 G N 0.789 109.672 108.800 0.137 0.000 2.362 6 G HA2 0.001 3.961 3.960 0.000 0.000 0.288 6 G HA3 0.001 3.961 3.960 0.000 0.000 0.288 6 G C -1.456 173.317 174.900 -0.212 0.000 1.305 6 G CA -0.788 44.187 45.100 -0.208 0.000 0.910 6 G HN 0.365 nan 8.290 nan 0.000 0.518 7 T N 0.705 115.015 114.554 -0.407 0.000 2.771 7 T HA 0.617 4.967 4.350 0.000 0.000 0.281 7 T C -1.342 173.137 174.700 -0.368 0.000 0.982 7 T CA 0.127 62.091 62.100 -0.225 0.000 0.978 7 T CB 0.752 69.540 68.868 -0.134 0.000 0.930 7 T HN 0.481 nan 8.240 nan 0.000 0.447 8 W N 2.073 123.352 121.300 -0.035 0.000 2.715 8 W HA 0.470 5.130 4.660 -0.000 0.000 0.331 8 W C -0.082 176.504 176.519 0.113 0.000 1.031 8 W CA -0.919 56.433 57.345 0.011 0.000 1.237 8 W CB 0.814 30.239 29.460 -0.058 0.000 1.378 8 W HN 0.529 nan 8.180 nan 0.000 0.454 9 E N 3.450 123.850 120.200 0.334 0.000 2.191 9 E HA 0.404 4.754 4.350 0.000 0.000 0.278 9 E C -0.288 176.464 176.600 0.253 0.000 0.972 9 E CA -1.243 55.317 56.400 0.267 0.000 0.804 9 E CB 2.109 31.875 29.700 0.111 0.000 1.110 9 E HN 0.533 nan 8.360 nan 0.000 0.394 10 M N 4.216 123.904 119.600 0.146 0.000 2.239 10 M HA 0.041 4.521 4.480 0.000 0.000 0.348 10 M C -0.424 175.741 176.300 -0.224 0.000 1.239 10 M CA 0.229 55.347 55.300 -0.303 0.000 1.114 10 M CB 0.476 32.830 32.600 -0.410 0.000 1.641 10 M HN 0.665 nan 8.290 nan 0.000 0.453 11 L N 2.949 123.991 121.223 -0.301 0.000 2.286 11 L HA 0.207 4.547 4.340 0.000 0.000 0.203 11 L C 0.696 177.434 176.870 -0.221 0.000 1.068 11 L CA 0.352 55.072 54.840 -0.201 0.000 0.811 11 L CB 0.131 42.087 42.059 -0.172 0.000 0.989 11 L HN 0.921 nan 8.230 nan 0.000 0.467 12 S N -1.263 114.242 115.700 -0.325 0.000 2.570 12 S HA 0.503 4.974 4.470 0.000 0.000 0.270 12 S C -1.001 173.404 174.600 -0.325 0.000 1.149 12 S CA -0.805 57.236 58.200 -0.264 0.000 0.837 12 S CB 2.551 65.615 63.200 -0.226 0.000 1.124 12 S HN 0.087 nan 8.310 nan 0.000 0.465 13 N N 1.030 119.598 118.700 -0.220 0.000 2.594 13 N HA 0.374 5.114 4.740 0.000 0.000 0.280 13 N C -2.390 173.081 175.510 -0.064 0.000 1.156 13 N CA -0.164 52.767 53.050 -0.198 0.000 0.831 13 N CB 1.444 39.765 38.487 -0.276 0.000 1.379 13 N HN 0.676 nan 8.380 nan 0.000 0.536 14 D N 1.753 122.150 120.400 -0.005 0.000 2.256 14 D HA 0.393 5.034 4.640 0.000 0.000 0.246 14 D C 0.134 176.515 176.300 0.134 0.000 1.042 14 D CA -0.109 53.928 54.000 0.061 0.000 0.841 14 D CB 1.111 41.943 40.800 0.054 0.000 1.223 14 D HN 0.508 nan 8.370 nan 0.000 0.470 15 N N 1.128 119.907 118.700 0.131 0.000 2.741 15 N HA -0.240 4.500 4.740 0.000 0.000 0.250 15 N C 0.720 176.345 175.510 0.192 0.000 1.115 15 N CA 0.119 53.252 53.050 0.138 0.000 0.724 15 N CB -0.944 37.622 38.487 0.132 0.000 1.090 15 N HN 0.392 nan 8.380 nan 0.000 0.558 16 F N 1.697 121.661 119.950 0.024 0.000 2.134 16 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 16 F C 2.208 178.013 175.800 0.009 0.000 1.097 16 F CA 1.836 59.847 58.000 0.017 0.000 1.264 16 F CB -0.093 38.900 39.000 -0.012 0.000 1.001 16 F HN 0.131 nan 8.300 nan 0.000 0.479 17 E N -0.373 119.818 120.200 -0.015 0.000 2.153 17 E HA -0.212 4.138 4.350 0.000 0.000 0.194 17 E C 1.823 178.379 176.600 -0.073 0.000 0.988 17 E CA 1.201 57.534 56.400 -0.112 0.000 0.811 17 E CB -0.242 29.445 29.700 -0.022 0.000 0.746 17 E HN 0.399 nan 8.360 nan 0.000 0.466 18 D N 0.404 120.798 120.400 -0.009 0.000 2.104 18 D HA -0.139 4.502 4.640 0.000 0.000 0.194 18 D C 2.064 178.356 176.300 -0.013 0.000 0.994 18 D CA 0.937 54.938 54.000 0.002 0.000 0.830 18 D CB -0.202 40.621 40.800 0.038 0.000 0.959 18 D HN 0.037 nan 8.370 nan 0.000 0.452 19 V N 0.797 120.703 119.914 -0.012 0.000 2.453 19 V HA -0.192 3.928 4.120 0.000 0.000 0.247 19 V C 2.503 178.541 176.094 -0.092 0.000 1.048 19 V CA 1.145 63.436 62.300 -0.014 0.000 1.049 19 V CB -0.342 31.512 31.823 0.051 0.000 0.672 19 V HN 0.197 nan 8.190 nan 0.000 0.457 20 M N -0.360 119.109 119.600 -0.219 0.000 2.117 20 M HA -0.204 4.276 4.480 0.000 0.000 0.262 20 M C 2.359 178.587 176.300 -0.120 0.000 1.065 20 M CA 1.867 57.020 55.300 -0.244 0.000 1.114 20 M CB -0.488 31.862 32.600 -0.415 0.000 1.361 20 M HN 0.221 nan 8.290 nan 0.000 0.408 21 K N 0.720 121.068 120.400 -0.087 0.000 2.063 21 K HA -0.164 4.156 4.320 0.000 0.000 0.208 21 K C 1.909 178.491 176.600 -0.030 0.000 1.048 21 K CA 1.588 57.851 56.287 -0.039 0.000 0.928 21 K CB -0.134 32.351 32.500 -0.024 0.000 0.713 21 K HN 0.283 nan 8.250 nan 0.000 0.442 22 A N 1.041 123.845 122.820 -0.027 0.000 2.024 22 A HA -0.121 4.199 4.320 0.000 0.000 0.220 22 A C 1.864 179.436 177.584 -0.019 0.000 1.164 22 A CA 1.262 53.291 52.037 -0.014 0.000 0.643 22 A CB -0.439 18.562 19.000 0.001 0.000 0.806 22 A HN 0.361 nan 8.150 nan 0.000 0.451 23 L N -0.707 120.497 121.223 -0.031 0.000 2.612 23 L HA 0.045 4.385 4.340 0.000 0.000 0.230 23 L C -0.212 176.643 176.870 -0.025 0.000 1.140 23 L CA 0.124 54.947 54.840 -0.030 0.000 0.896 23 L CB -0.292 41.744 42.059 -0.039 0.000 1.065 23 L HN 0.328 nan 8.230 nan 0.000 0.447 24 D N -0.142 120.245 120.400 -0.021 0.000 2.981 24 D HA -0.188 4.452 4.640 0.000 0.000 0.223 24 D C 0.164 176.459 176.300 -0.009 0.000 1.151 24 D CA 0.764 54.757 54.000 -0.012 0.000 0.827 24 D CB -1.521 39.273 40.800 -0.009 0.000 1.101 24 D HN 0.295 nan 8.370 nan 0.000 0.426 25 I N 1.731 122.289 120.570 -0.020 0.000 2.556 25 I HA -0.002 4.168 4.170 0.000 0.000 0.284 25 I C 1.116 177.235 176.117 0.003 0.000 1.114 25 I CA -0.292 61.000 61.300 -0.013 0.000 1.418 25 I CB 0.477 38.454 38.000 -0.038 0.000 1.394 25 I HN -0.024 nan 8.210 nan 0.000 0.552 26 D N 4.787 125.198 120.400 0.018 0.000 2.423 26 D HA -0.123 4.517 4.640 0.000 0.000 0.238 26 D C 0.951 177.288 176.300 0.062 0.000 1.142 26 D CA -0.081 53.947 54.000 0.047 0.000 0.884 26 D CB 0.571 41.394 40.800 0.038 0.000 1.199 26 D HN 0.549 nan 8.370 nan 0.000 0.438 27 F N 1.840 121.765 119.950 -0.042 0.000 2.120 27 F HA -0.243 4.284 4.527 0.000 0.000 0.300 27 F C 2.328 178.097 175.800 -0.051 0.000 1.095 27 F CA 1.786 59.756 58.000 -0.051 0.000 1.249 27 F CB -0.172 38.805 39.000 -0.038 0.000 0.995 27 F HN 0.492 nan 8.300 nan 0.000 0.480 28 A N -0.182 122.482 122.820 -0.262 0.000 1.892 28 A HA -0.233 4.087 4.320 0.000 0.000 0.218 28 A C 2.135 179.558 177.584 -0.269 0.000 1.188 28 A CA 2.473 54.318 52.037 -0.321 0.000 0.631 28 A CB -1.470 17.454 19.000 -0.126 0.000 0.822 28 A HN 0.465 nan 8.150 nan 0.000 0.447 29 T N -0.375 114.087 114.554 -0.154 0.000 2.708 29 T HA -0.132 4.218 4.350 0.000 0.000 0.266 29 T C 2.025 176.577 174.700 -0.247 0.000 1.037 29 T CA 1.384 63.411 62.100 -0.121 0.000 1.146 29 T CB -0.274 68.591 68.868 -0.005 0.000 0.865 29 T HN 0.503 nan 8.240 nan 0.000 0.435 30 R N 1.063 121.419 120.500 -0.240 0.000 2.103 30 R HA -0.100 4.240 4.340 0.000 0.000 0.242 30 R C 2.536 178.641 176.300 -0.324 0.000 1.142 30 R CA 1.273 57.208 56.100 -0.275 0.000 0.960 30 R CB -0.250 29.968 30.300 -0.137 0.000 0.858 30 R HN 0.325 nan 8.270 nan 0.000 0.439 31 K N 0.364 120.508 120.400 -0.426 0.000 2.148 31 K HA -0.067 4.254 4.320 0.000 0.000 0.204 31 K C 2.083 178.510 176.600 -0.289 0.000 1.050 31 K CA 0.747 56.790 56.287 -0.407 0.000 0.942 31 K CB 0.116 32.274 32.500 -0.571 0.000 0.724 31 K HN 0.086 nan 8.250 nan 0.000 0.446 32 I N 0.801 121.208 120.570 -0.272 0.000 2.202 32 I HA -0.194 3.976 4.170 0.000 0.000 0.242 32 I C 2.366 178.320 176.117 -0.272 0.000 1.091 32 I CA 1.230 62.408 61.300 -0.203 0.000 1.368 32 I CB -1.149 36.759 38.000 -0.154 0.000 1.058 32 I HN 0.083 nan 8.210 nan 0.000 0.410 33 A N 0.013 122.532 122.820 -0.501 0.000 2.066 33 A HA -0.087 4.233 4.320 0.000 0.000 0.218 33 A C 2.474 179.968 177.584 -0.150 0.000 1.157 33 A CA 1.057 52.703 52.037 -0.651 0.000 0.670 33 A CB -0.801 17.484 19.000 -1.192 0.000 0.804 33 A HN 0.256 nan 8.150 nan 0.000 0.453 34 V N -0.419 119.402 119.914 -0.154 0.000 2.626 34 V HA -0.184 3.936 4.120 0.000 0.000 0.252 34 V C 1.630 177.645 176.094 -0.132 0.000 1.067 34 V CA 2.028 64.286 62.300 -0.069 0.000 1.081 34 V CB -0.789 30.887 31.823 -0.246 0.000 0.686 34 V HN 0.774 nan 8.190 nan 0.000 0.468 35 H N -1.107 117.950 119.070 -0.023 0.000 2.519 35 H HA 0.356 4.912 4.556 0.000 0.000 0.289 35 H C -0.518 174.794 175.328 -0.026 0.000 1.040 35 H CA -0.715 55.318 56.048 -0.026 0.000 1.165 35 H CB 0.368 30.114 29.762 -0.026 0.000 1.462 35 H HN 0.280 nan 8.280 nan 0.000 0.555 36 L N 1.606 122.869 121.223 0.068 0.000 2.325 36 L HA 0.237 4.577 4.340 0.000 0.000 0.278 36 L C -0.086 176.800 176.870 0.027 0.000 1.023 36 L CA -0.807 54.070 54.840 0.063 0.000 0.811 36 L CB 1.191 43.309 42.059 0.098 0.000 1.249 36 L HN 0.002 nan 8.230 nan 0.000 0.431 37 K N 2.789 123.207 120.400 0.031 0.000 2.237 37 K HA 0.399 4.719 4.320 0.000 0.000 0.270 37 K C -0.600 176.028 176.600 0.047 0.000 1.015 37 K CA -0.305 55.989 56.287 0.011 0.000 0.949 37 K CB 0.790 33.298 32.500 0.013 0.000 0.976 37 K HN 0.574 nan 8.250 nan 0.000 0.472 38 Q N 0.303 120.137 119.800 0.057 0.000 2.413 38 Q HA 0.507 4.847 4.340 0.000 0.000 0.276 38 Q C -0.822 175.290 176.000 0.187 0.000 1.099 38 Q CA -0.919 54.959 55.803 0.124 0.000 0.814 38 Q CB 2.017 30.860 28.738 0.174 0.000 1.379 38 Q HN 0.344 nan 8.270 nan 0.000 0.436 39 T N 1.319 115.951 114.554 0.132 0.000 2.841 39 T HA 0.438 4.788 4.350 0.000 0.000 0.283 39 T C -0.845 173.864 174.700 0.014 0.000 1.000 39 T CA -0.706 61.466 62.100 0.121 0.000 0.977 39 T CB 1.147 70.053 68.868 0.063 0.000 0.979 39 T HN 0.239 nan 8.240 nan 0.000 0.446 40 K N 2.044 122.421 120.400 -0.039 0.000 2.206 40 K HA 0.647 4.967 4.320 0.000 0.000 0.264 40 K C -1.022 175.595 176.600 0.028 0.000 0.967 40 K CA -0.486 55.706 56.287 -0.158 0.000 0.844 40 K CB 1.286 33.492 32.500 -0.490 0.000 1.099 40 K HN 0.324 nan 8.250 nan 0.000 0.441 41 V N 5.372 125.282 119.914 -0.007 0.000 2.384 41 V HA 0.520 4.640 4.120 0.000 0.000 0.287 41 V C -0.293 175.837 176.094 0.061 0.000 1.020 41 V CA -0.754 61.572 62.300 0.044 0.000 0.850 41 V CB 1.091 32.910 31.823 -0.007 0.000 0.987 41 V HN 0.626 nan 8.190 nan 0.000 0.436 42 I N 4.790 125.448 120.570 0.147 0.000 2.466 42 I HA 0.512 4.682 4.170 0.000 0.000 0.289 42 I C -0.877 175.310 176.117 0.116 0.000 1.026 42 I CA -0.865 60.530 61.300 0.159 0.000 1.078 42 I CB 2.364 40.543 38.000 0.298 0.000 1.249 42 I HN 0.274 nan 8.210 nan 0.000 0.429 43 V N 6.007 125.943 119.914 0.036 0.000 2.378 43 V HA 0.355 4.475 4.120 0.000 0.000 0.288 43 V C -0.267 175.749 176.094 -0.129 0.000 1.016 43 V CA -0.515 61.771 62.300 -0.025 0.000 0.840 43 V CB 1.496 33.291 31.823 -0.046 0.000 0.994 43 V HN 0.752 nan 8.190 nan 0.000 0.431 44 Q N 4.723 124.422 119.800 -0.168 0.000 2.333 44 Q HA 0.427 4.767 4.340 0.000 0.000 0.268 44 Q C -1.166 174.674 176.000 -0.267 0.000 1.007 44 Q CA -0.555 54.987 55.803 -0.435 0.000 0.810 44 Q CB 1.423 29.878 28.738 -0.470 0.000 1.264 44 Q HN 0.750 nan 8.270 nan 0.000 0.452 45 N N 3.521 122.047 118.700 -0.290 0.000 2.626 45 N HA 0.241 4.981 4.740 0.000 0.000 0.242 45 N C 0.277 175.716 175.510 -0.119 0.000 1.005 45 N CA 0.677 53.637 53.050 -0.151 0.000 0.905 45 N CB 1.603 40.026 38.487 -0.107 0.000 1.128 45 N HN 0.996 nan 8.380 nan 0.000 0.512 46 G N 3.110 111.880 108.800 -0.050 0.000 2.634 46 G HA2 -0.358 3.603 3.960 0.000 0.000 0.318 46 G HA3 -0.358 3.603 3.960 0.000 0.000 0.318 46 G C 0.268 175.248 174.900 0.132 0.000 1.207 46 G CA 0.459 45.592 45.100 0.054 0.000 0.987 46 G HN 0.502 nan 8.290 nan 0.000 0.547 47 D N 1.481 121.996 120.400 0.191 0.000 2.325 47 D HA 0.195 4.835 4.640 0.000 0.000 0.225 47 D C 0.923 177.338 176.300 0.191 0.000 1.096 47 D CA 0.456 54.661 54.000 0.342 0.000 0.844 47 D CB 0.289 41.296 40.800 0.346 0.000 0.925 47 D HN 0.473 nan 8.370 nan 0.000 0.513 48 K N 0.820 121.184 120.400 -0.059 0.000 2.240 48 K HA 0.291 4.611 4.320 0.000 0.000 0.271 48 K C -1.204 175.146 176.600 -0.417 0.000 1.018 48 K CA -0.369 55.826 56.287 -0.153 0.000 0.874 48 K CB 0.411 32.837 32.500 -0.124 0.000 1.098 48 K HN -0.257 nan 8.250 nan 0.000 0.458 49 F N 2.622 122.233 119.950 -0.565 0.000 2.507 49 F HA 0.290 4.817 4.527 0.000 0.000 0.325 49 F C -0.237 175.242 175.800 -0.536 0.000 1.116 49 F CA -0.733 56.872 58.000 -0.659 0.000 0.930 49 F CB 2.102 40.321 39.000 -1.303 0.000 1.146 49 F HN 0.453 nan 8.300 nan 0.000 0.447 50 E N 1.909 122.017 120.200 -0.153 0.000 2.141 50 E HA 0.356 4.707 4.350 0.000 0.000 0.259 50 E C -0.835 175.746 176.600 -0.031 0.000 0.883 50 E CA -0.700 55.645 56.400 -0.093 0.000 0.744 50 E CB 1.678 31.329 29.700 -0.082 0.000 1.150 50 E HN 0.557 nan 8.360 nan 0.000 0.420 51 T N 0.418 114.967 114.554 -0.009 0.000 2.856 51 T HA 0.549 4.899 4.350 0.000 0.000 0.283 51 T C -0.350 174.311 174.700 -0.065 0.000 1.008 51 T CA -1.011 61.080 62.100 -0.014 0.000 0.997 51 T CB 1.724 70.588 68.868 -0.005 0.000 0.992 51 T HN 0.183 nan 8.240 nan 0.000 0.454 52 K N 1.866 122.201 120.400 -0.108 0.000 2.413 52 K HA 0.550 4.870 4.320 0.000 0.000 0.257 52 K C -0.854 175.589 176.600 -0.263 0.000 0.946 52 K CA -0.529 55.659 56.287 -0.166 0.000 0.823 52 K CB 1.645 34.086 32.500 -0.099 0.000 1.109 52 K HN 0.746 nan 8.250 nan 0.000 0.427 53 T N 4.491 118.759 114.554 -0.478 0.000 2.795 53 T HA 0.452 4.803 4.350 0.000 0.000 0.282 53 T C -0.600 173.924 174.700 -0.293 0.000 0.980 53 T CA -0.583 61.226 62.100 -0.485 0.000 1.012 53 T CB 0.388 68.701 68.868 -0.925 0.000 0.936 53 T HN 0.331 nan 8.240 nan 0.000 0.457 54 L N 3.343 124.486 121.223 -0.132 0.000 2.356 54 L HA 0.765 5.105 4.340 0.000 0.000 0.277 54 L C 0.188 177.064 176.870 0.009 0.000 0.996 54 L CA -0.715 54.093 54.840 -0.054 0.000 0.822 54 L CB 1.638 43.677 42.059 -0.033 0.000 1.256 54 L HN 0.767 nan 8.230 nan 0.000 0.413 55 S N -1.000 114.724 115.700 0.040 0.000 2.656 55 S HA 0.391 4.861 4.470 0.000 0.000 0.273 55 S C 0.556 175.212 174.600 0.093 0.000 1.168 55 S CA -0.015 58.239 58.200 0.089 0.000 0.817 55 S CB 1.553 64.851 63.200 0.163 0.000 1.146 55 S HN 0.631 nan 8.310 nan 0.000 0.475 56 T N -0.881 113.741 114.554 0.115 0.000 2.995 56 T HA 0.067 4.417 4.350 0.000 0.000 0.269 56 T C 1.230 176.045 174.700 0.192 0.000 1.091 56 T CA 0.769 62.940 62.100 0.118 0.000 1.128 56 T CB -0.712 68.217 68.868 0.102 0.000 0.891 56 T HN 0.552 nan 8.240 nan 0.000 0.492 57 F N 2.247 122.236 119.950 0.065 0.000 2.012 57 F HA 0.233 4.761 4.527 0.000 0.000 0.289 57 F C 0.879 176.734 175.800 0.092 0.000 1.207 57 F CA -0.031 58.019 58.000 0.082 0.000 1.144 57 F CB 0.465 39.533 39.000 0.114 0.000 0.992 57 F HN -0.119 nan 8.300 nan 0.000 0.485 58 R N 1.428 121.767 120.500 -0.268 0.000 2.686 58 R HA 0.293 4.633 4.340 0.000 0.000 0.286 58 R C -1.608 174.694 176.300 0.002 0.000 0.969 58 R CA -0.897 55.022 56.100 -0.302 0.000 0.898 58 R CB 1.405 31.361 30.300 -0.573 0.000 1.183 58 R HN 0.311 nan 8.270 nan 0.000 0.456 59 N N 2.407 121.113 118.700 0.009 0.000 2.456 59 N HA 0.379 5.119 4.740 0.000 0.000 0.288 59 N C -0.787 174.791 175.510 0.113 0.000 1.059 59 N CA -0.134 52.923 53.050 0.013 0.000 0.946 59 N CB 1.335 39.813 38.487 -0.015 0.000 1.150 59 N HN 0.514 nan 8.380 nan 0.000 0.479 60 Y N -1.888 118.394 120.300 -0.029 0.000 2.656 60 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 60 Y C -1.078 174.821 175.900 -0.002 0.000 1.179 60 Y CA -1.119 56.971 58.100 -0.017 0.000 1.050 60 Y CB 1.152 39.602 38.460 -0.017 0.000 1.308 60 Y HN 0.277 nan 8.280 nan 0.000 0.456 61 E N 1.115 121.409 120.200 0.156 0.000 2.244 61 E HA 0.709 5.059 4.350 0.000 0.000 0.266 61 E C -1.563 175.177 176.600 0.234 0.000 0.914 61 E CA -1.435 55.017 56.400 0.087 0.000 0.794 61 E CB 3.126 32.860 29.700 0.058 0.000 1.210 61 E HN 0.493 nan 8.360 nan 0.000 0.414 62 V N 2.623 122.651 119.914 0.190 0.000 2.488 62 V HA 0.321 4.441 4.120 0.000 0.000 0.293 62 V C -0.834 175.382 176.094 0.203 0.000 1.027 62 V CA -1.064 61.406 62.300 0.283 0.000 0.862 62 V CB 1.337 33.387 31.823 0.379 0.000 1.008 62 V HN 0.582 nan 8.190 nan 0.000 0.428 63 N N 5.223 123.978 118.700 0.091 0.000 2.372 63 N HA 0.789 5.529 4.740 0.000 0.000 0.285 63 N C -0.912 174.452 175.510 -0.243 0.000 1.008 63 N CA -0.223 52.776 53.050 -0.084 0.000 0.880 63 N CB 2.811 41.236 38.487 -0.104 0.000 1.239 63 N HN 0.694 nan 8.380 nan 0.000 0.484 64 F N -1.516 118.270 119.950 -0.272 0.000 2.711 64 F HA 0.735 5.262 4.527 0.000 0.000 0.313 64 F C -1.339 174.395 175.800 -0.109 0.000 1.141 64 F CA -1.079 56.663 58.000 -0.431 0.000 0.941 64 F CB 0.897 39.672 39.000 -0.374 0.000 1.349 64 F HN 0.025 nan 8.300 nan 0.000 0.464 65 V N 3.114 123.101 119.914 0.122 0.000 2.555 65 V HA 0.339 4.459 4.120 0.000 0.000 0.302 65 V C 0.079 176.344 176.094 0.285 0.000 1.038 65 V CA -0.937 61.454 62.300 0.151 0.000 0.887 65 V CB 1.742 33.609 31.823 0.074 0.000 0.991 65 V HN 0.613 nan 8.190 nan 0.000 0.434 66 I N 3.849 124.585 120.570 0.276 0.000 2.826 66 I HA 0.089 4.259 4.170 0.000 0.000 0.295 66 I C 1.576 177.757 176.117 0.107 0.000 1.213 66 I CA 1.818 63.200 61.300 0.135 0.000 1.436 66 I CB -0.251 37.786 38.000 0.062 0.000 1.348 66 I HN 1.047 nan 8.210 nan 0.000 0.570 67 G N 5.114 113.943 108.800 0.047 0.000 2.184 67 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 67 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 67 G C 0.368 175.309 174.900 0.068 0.000 0.975 67 G CA 0.388 45.516 45.100 0.046 0.000 0.642 67 G HN 0.725 nan 8.290 nan 0.000 0.536 68 E N 0.827 121.092 120.200 0.108 0.000 2.055 68 E HA 0.411 4.761 4.350 0.000 0.000 0.274 68 E C 0.155 176.876 176.600 0.202 0.000 0.949 68 E CA -0.577 55.899 56.400 0.128 0.000 0.775 68 E CB 0.334 30.107 29.700 0.122 0.000 1.097 68 E HN 0.437 nan 8.360 nan 0.000 0.404 69 E N 4.483 124.767 120.200 0.139 0.000 2.360 69 E HA 0.159 4.509 4.350 0.000 0.000 0.269 69 E C -1.019 175.716 176.600 0.226 0.000 1.022 69 E CA -0.247 56.226 56.400 0.122 0.000 0.887 69 E CB 0.435 30.140 29.700 0.008 0.000 0.990 69 E HN 0.365 nan 8.360 nan 0.000 0.426 70 F N 1.057 121.005 119.950 -0.004 0.000 2.599 70 F HA 0.455 4.982 4.527 0.000 0.000 0.311 70 F C -0.854 174.950 175.800 0.006 0.000 1.076 70 F CA -1.510 56.500 58.000 0.016 0.000 0.937 70 F CB 0.833 39.862 39.000 0.048 0.000 1.282 70 F HN 0.109 nan 8.300 nan 0.000 0.460 71 D N 1.754 122.210 120.400 0.094 0.000 2.308 71 D HA 0.218 4.858 4.640 0.000 0.000 0.251 71 D C -0.775 175.538 176.300 0.022 0.000 1.127 71 D CA 0.175 54.160 54.000 -0.024 0.000 0.876 71 D CB 1.722 42.534 40.800 0.020 0.000 1.176 71 D HN 0.820 nan 8.370 nan 0.000 0.446 72 E N 1.550 121.692 120.200 -0.097 0.000 2.266 72 E HA 0.269 4.619 4.350 0.000 0.000 0.268 72 E C -1.341 175.256 176.600 -0.004 0.000 0.879 72 E CA -0.854 55.545 56.400 -0.001 0.000 0.762 72 E CB 1.537 31.165 29.700 -0.119 0.000 1.199 72 E HN 0.040 nan 8.360 nan 0.000 0.422 73 Q N 2.164 121.985 119.800 0.036 0.000 2.372 73 Q HA 0.216 4.556 4.340 0.000 0.000 0.259 73 Q C -0.800 175.195 176.000 -0.009 0.000 0.993 73 Q CA -0.453 55.354 55.803 0.007 0.000 0.854 73 Q CB 1.305 30.053 28.738 0.017 0.000 1.231 73 Q HN 0.553 nan 8.270 nan 0.000 0.462 74 T N 1.392 115.920 114.554 -0.044 0.000 4.099 74 T HA 0.156 4.506 4.350 0.000 0.000 0.223 74 T C 0.880 175.500 174.700 -0.134 0.000 0.968 74 T CA -0.554 61.490 62.100 -0.093 0.000 0.966 74 T CB -0.027 68.789 68.868 -0.087 0.000 1.328 74 T HN 0.390 nan 8.240 nan 0.000 0.783 75 K N 1.775 122.106 120.400 -0.115 0.000 2.160 75 K HA -0.047 4.273 4.320 0.000 0.000 0.206 75 K C 2.349 178.831 176.600 -0.196 0.000 1.047 75 K CA 1.369 57.590 56.287 -0.110 0.000 0.930 75 K CB -0.903 31.570 32.500 -0.046 0.000 0.720 75 K HN 0.687 nan 8.250 nan 0.000 0.450 76 G N 0.003 108.560 108.800 -0.405 0.000 2.559 76 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 76 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 76 G C 1.147 175.905 174.900 -0.236 0.000 1.126 76 G CA 0.387 45.196 45.100 -0.485 0.000 0.778 76 G HN 0.095 nan 8.290 nan 0.000 0.543 77 L N -0.160 120.965 121.223 -0.163 0.000 3.886 77 L HA 0.306 4.646 4.340 0.000 0.000 0.194 77 L C 1.369 178.231 176.870 -0.012 0.000 1.190 77 L CA 1.045 55.874 54.840 -0.019 0.000 1.103 77 L CB -0.260 41.780 42.059 -0.032 0.000 1.665 77 L HN 0.168 nan 8.230 nan 0.000 0.752 78 D N -1.388 118.992 120.400 -0.034 0.000 2.379 78 D HA 0.002 4.642 4.640 0.000 0.000 0.208 78 D C 0.376 176.658 176.300 -0.030 0.000 1.065 78 D CA 0.198 54.184 54.000 -0.024 0.000 0.848 78 D CB -0.338 40.446 40.800 -0.026 0.000 0.949 78 D HN 0.555 nan 8.370 nan 0.000 0.509 79 N N 0.669 119.341 118.700 -0.046 0.000 2.727 79 N HA -0.189 4.551 4.740 0.000 0.000 0.251 79 N C -0.908 174.583 175.510 -0.031 0.000 1.040 79 N CA 0.118 53.145 53.050 -0.039 0.000 0.712 79 N CB -0.465 38.004 38.487 -0.030 0.000 0.912 79 N HN 0.304 nan 8.380 nan 0.000 0.545 80 R N -0.037 120.441 120.500 -0.037 0.000 2.720 80 R HA 0.372 4.713 4.340 0.000 0.000 0.272 80 R C -0.230 176.047 176.300 -0.038 0.000 0.991 80 R CA -0.448 55.631 56.100 -0.035 0.000 1.010 80 R CB 1.199 31.476 30.300 -0.038 0.000 1.141 80 R HN 0.040 nan 8.270 nan 0.000 0.494 81 T N 2.135 116.667 114.554 -0.036 0.000 2.780 81 T HA 0.347 4.697 4.350 0.000 0.000 0.294 81 T C -0.062 174.601 174.700 -0.062 0.000 0.949 81 T CA -0.562 61.513 62.100 -0.041 0.000 1.074 81 T CB 0.755 69.605 68.868 -0.031 0.000 0.910 81 T HN 0.412 nan 8.240 nan 0.000 0.501 82 V N 0.948 120.809 119.914 -0.088 0.000 3.130 82 V HA 0.755 4.875 4.120 0.000 0.000 0.310 82 V C -1.063 174.925 176.094 -0.177 0.000 1.158 82 V CA -1.535 60.691 62.300 -0.122 0.000 1.029 82 V CB 2.103 33.844 31.823 -0.136 0.000 1.057 82 V HN 0.582 nan 8.190 nan 0.000 0.436 83 K N 1.482 121.769 120.400 -0.189 0.000 2.281 83 K HA 0.675 4.995 4.320 0.000 0.000 0.272 83 K C -0.403 175.995 176.600 -0.336 0.000 1.048 83 K CA -0.035 56.110 56.287 -0.236 0.000 0.898 83 K CB 1.469 33.879 32.500 -0.150 0.000 1.128 83 K HN 0.916 nan 8.250 nan 0.000 0.460 84 T N 3.104 117.310 114.554 -0.580 0.000 2.859 84 T HA 0.556 4.906 4.350 0.000 0.000 0.281 84 T C -1.266 173.119 174.700 -0.525 0.000 1.005 84 T CA -0.650 61.042 62.100 -0.681 0.000 1.025 84 T CB 0.809 69.022 68.868 -1.092 0.000 0.977 84 T HN 0.253 nan 8.240 nan 0.000 0.458 85 L N 3.985 124.993 121.223 -0.358 0.000 2.476 85 L HA 0.678 5.018 4.340 0.000 0.000 0.269 85 L C -1.442 175.225 176.870 -0.339 0.000 0.965 85 L CA -0.578 54.134 54.840 -0.214 0.000 0.845 85 L CB 1.737 43.700 42.059 -0.159 0.000 1.259 85 L HN 0.461 nan 8.230 nan 0.000 0.403 86 V N 4.929 124.634 119.914 -0.349 0.000 2.459 86 V HA 0.663 4.783 4.120 0.000 0.000 0.295 86 V C -0.131 175.728 176.094 -0.392 0.000 1.029 86 V CA -0.708 61.245 62.300 -0.579 0.000 0.874 86 V CB 1.614 32.837 31.823 -1.001 0.000 0.985 86 V HN 0.737 nan 8.190 nan 0.000 0.438 87 K N 2.256 122.424 120.400 -0.387 0.000 2.433 87 K HA 0.488 4.808 4.320 0.000 0.000 0.252 87 K C -1.463 174.979 176.600 -0.263 0.000 1.015 87 K CA -0.789 55.346 56.287 -0.254 0.000 0.860 87 K CB 2.515 34.951 32.500 -0.107 0.000 1.359 87 K HN 0.539 nan 8.250 nan 0.000 0.452 88 W N 1.092 122.406 121.300 0.023 0.000 2.261 88 W HA 0.124 4.784 4.660 0.000 0.000 0.323 88 W C 0.304 176.840 176.519 0.027 0.000 1.243 88 W CA 0.167 57.544 57.345 0.054 0.000 1.210 88 W CB 0.640 30.159 29.460 0.098 0.000 1.149 88 W HN 0.451 nan 8.180 nan 0.000 0.562 89 D N 2.001 122.602 120.400 0.334 0.000 2.404 89 D HA 0.327 4.967 4.640 0.000 0.000 0.267 89 D C 0.816 177.231 176.300 0.192 0.000 1.194 89 D CA 0.430 54.538 54.000 0.181 0.000 0.910 89 D CB 0.097 40.947 40.800 0.083 0.000 1.090 89 D HN 0.562 nan 8.370 nan 0.000 0.511 90 G N 4.134 113.031 108.800 0.162 0.000 2.634 90 G HA2 -0.351 3.609 3.960 0.000 0.000 0.318 90 G HA3 -0.351 3.609 3.960 0.000 0.000 0.318 90 G C 0.597 175.580 174.900 0.138 0.000 1.207 90 G CA 0.570 45.728 45.100 0.096 0.000 0.987 90 G HN 0.515 nan 8.290 nan 0.000 0.547 91 D N 2.152 122.652 120.400 0.166 0.000 2.363 91 D HA 0.214 4.855 4.640 0.000 0.000 0.214 91 D C 0.836 177.493 176.300 0.594 0.000 1.093 91 D CA 0.466 54.608 54.000 0.238 0.000 0.837 91 D CB 0.271 41.160 40.800 0.148 0.000 0.948 91 D HN 0.487 nan 8.370 nan 0.000 0.507 92 K N 0.572 121.307 120.400 0.558 0.000 2.123 92 K HA 0.357 4.677 4.320 0.000 0.000 0.259 92 K C -0.436 176.468 176.600 0.507 0.000 0.960 92 K CA -1.043 55.593 56.287 0.582 0.000 0.872 92 K CB 2.074 34.756 32.500 0.303 0.000 1.079 92 K HN -0.201 nan 8.250 nan 0.000 0.440 93 L N 2.524 123.936 121.223 0.315 0.000 2.276 93 L HA 0.290 4.630 4.340 0.000 0.000 0.286 93 L C -0.492 176.326 176.870 -0.088 0.000 1.061 93 L CA -0.480 54.302 54.840 -0.097 0.000 0.807 93 L CB 1.370 43.283 42.059 -0.243 0.000 1.177 93 L HN 0.350 nan 8.230 nan 0.000 0.429 94 V N 3.224 122.976 119.914 -0.270 0.000 2.444 94 V HA 0.382 4.502 4.120 0.000 0.000 0.294 94 V C -0.323 175.421 176.094 -0.584 0.000 1.022 94 V CA -0.696 61.425 62.300 -0.297 0.000 0.850 94 V CB 1.895 33.633 31.823 -0.143 0.000 0.992 94 V HN 0.886 nan 8.190 nan 0.000 0.426 95 C N 6.378 125.149 119.300 -0.881 0.000 2.379 95 C HA 0.826 5.286 4.460 0.000 0.000 0.323 95 C C -0.233 174.340 174.990 -0.694 0.000 1.262 95 C CA -0.195 58.149 59.018 -1.124 0.000 1.581 95 C CB 0.752 27.067 27.740 -2.376 0.000 2.221 95 C HN 0.708 nan 8.230 nan 0.000 0.497 96 V N 7.069 126.690 119.914 -0.488 0.000 2.398 96 V HA 0.423 4.543 4.120 0.000 0.000 0.286 96 V C -0.247 175.652 176.094 -0.325 0.000 1.026 96 V CA -0.194 61.915 62.300 -0.317 0.000 0.868 96 V CB 1.518 33.218 31.823 -0.205 0.000 0.982 96 V HN 0.879 nan 8.190 nan 0.000 0.443 97 Q N 4.033 123.668 119.800 -0.274 0.000 2.394 97 Q HA 0.408 4.748 4.340 0.000 0.000 0.259 97 Q C -0.764 175.135 176.000 -0.167 0.000 1.021 97 Q CA -0.441 55.221 55.803 -0.235 0.000 0.805 97 Q CB 1.778 30.396 28.738 -0.200 0.000 1.226 97 Q HN 0.561 nan 8.270 nan 0.000 0.476 98 K N 1.472 121.776 120.400 -0.160 0.000 2.258 98 K HA 0.649 4.969 4.320 0.000 0.000 0.284 98 K C 0.018 176.558 176.600 -0.099 0.000 1.051 98 K CA -0.087 56.131 56.287 -0.114 0.000 0.923 98 K CB 1.272 33.708 32.500 -0.108 0.000 1.046 98 K HN 0.737 nan 8.250 nan 0.000 0.474 99 G N 1.074 109.829 108.800 -0.075 0.000 2.364 99 G HA2 -0.074 3.886 3.960 0.000 0.000 0.286 99 G HA3 -0.074 3.886 3.960 0.000 0.000 0.286 99 G C 0.031 174.903 174.900 -0.047 0.000 1.241 99 G CA -0.445 44.617 45.100 -0.062 0.000 0.887 99 G HN 0.584 nan 8.290 nan 0.000 0.484 100 E N 0.025 120.201 120.200 -0.040 0.000 2.085 100 E HA -0.072 4.278 4.350 0.000 0.000 0.194 100 E C 0.289 176.872 176.600 -0.028 0.000 0.994 100 E CA 0.900 57.281 56.400 -0.031 0.000 0.801 100 E CB -0.057 29.627 29.700 -0.027 0.000 0.743 100 E HN 0.146 nan 8.360 nan 0.000 0.453 101 K N 2.080 122.461 120.400 -0.031 0.000 2.205 101 K HA 0.195 4.515 4.320 0.000 0.000 0.279 101 K C -0.478 176.109 176.600 -0.021 0.000 1.027 101 K CA 0.014 56.287 56.287 -0.024 0.000 0.932 101 K CB 1.321 33.806 32.500 -0.025 0.000 1.032 101 K HN 0.205 nan 8.250 nan 0.000 0.466 102 E N 1.374 121.568 120.200 -0.010 0.000 2.366 102 E HA -0.003 4.347 4.350 0.000 0.000 0.266 102 E C 0.168 176.780 176.600 0.019 0.000 1.051 102 E CA -0.208 56.191 56.400 -0.003 0.000 0.884 102 E CB 0.384 30.083 29.700 -0.002 0.000 1.006 102 E HN 0.524 nan 8.360 nan 0.000 0.417 103 N N 1.978 120.695 118.700 0.029 0.000 2.725 103 N HA -0.233 4.507 4.740 0.000 0.000 0.251 103 N C -0.816 174.793 175.510 0.164 0.000 1.031 103 N CA 0.174 53.281 53.050 0.094 0.000 0.720 103 N CB -0.288 38.248 38.487 0.081 0.000 0.930 103 N HN 0.394 nan 8.380 nan 0.000 0.543 104 R N 0.435 120.945 120.500 0.015 0.000 2.407 104 R HA 0.642 4.982 4.340 0.000 0.000 0.303 104 R C 0.383 176.488 176.300 -0.324 0.000 0.981 104 R CA 0.329 56.347 56.100 -0.136 0.000 0.905 104 R CB 1.465 31.706 30.300 -0.098 0.000 1.099 104 R HN 0.294 nan 8.270 nan 0.000 0.459 105 G N 3.126 111.500 108.800 -0.710 0.000 2.356 105 G HA2 0.271 4.231 3.960 0.000 0.000 0.281 105 G HA3 0.271 4.231 3.960 0.000 0.000 0.281 105 G C -2.060 172.532 174.900 -0.514 0.000 1.246 105 G CA -0.360 44.366 45.100 -0.623 0.000 0.889 105 G HN 0.679 nan 8.290 nan 0.000 0.486 106 W N -0.932 120.217 121.300 -0.251 0.000 2.989 106 W HA 0.809 5.469 4.660 -0.000 0.000 0.344 106 W C -1.743 174.813 176.519 0.061 0.000 1.233 106 W CA -1.067 56.248 57.345 -0.049 0.000 1.187 106 W CB 1.538 30.971 29.460 -0.044 0.000 1.443 106 W HN 0.784 nan 8.180 nan 0.000 0.573 107 K N 1.567 122.332 120.400 0.609 0.000 2.468 107 K HA 0.380 4.700 4.320 0.000 0.000 0.252 107 K C -1.422 175.588 176.600 0.683 0.000 0.932 107 K CA -0.354 56.244 56.287 0.518 0.000 0.794 107 K CB 3.175 35.900 32.500 0.375 0.000 1.241 107 K HN 0.561 nan 8.250 nan 0.000 0.428 108 Q N 3.914 124.103 119.800 0.649 0.000 2.359 108 Q HA 0.583 4.923 4.340 0.000 0.000 0.274 108 Q C -1.982 174.469 176.000 0.752 0.000 1.074 108 Q CA -0.768 55.342 55.803 0.512 0.000 0.810 108 Q CB 1.504 30.360 28.738 0.196 0.000 1.342 108 Q HN 0.685 nan 8.270 nan 0.000 0.427 109 W N 2.655 124.205 121.300 0.416 0.000 3.005 109 W HA 0.700 5.360 4.660 0.000 0.000 0.343 109 W C -2.145 174.523 176.519 0.248 0.000 1.243 109 W CA -0.948 56.653 57.345 0.427 0.000 1.186 109 W CB 0.639 30.266 29.460 0.277 0.000 1.453 109 W HN 0.440 nan 8.180 nan 0.000 0.575 110 I N 1.884 122.588 120.570 0.223 0.000 2.474 110 I HA 0.318 4.488 4.170 0.000 0.000 0.294 110 I C -0.552 175.710 176.117 0.241 0.000 1.005 110 I CA -0.973 60.343 61.300 0.027 0.000 1.113 110 I CB 1.974 39.865 38.000 -0.182 0.000 1.289 110 I HN 0.474 nan 8.210 nan 0.000 0.436 111 E N 4.309 124.657 120.200 0.247 0.000 2.186 111 E HA 0.491 4.841 4.350 0.000 0.000 0.255 111 E C 0.453 177.172 176.600 0.200 0.000 0.881 111 E CA -0.213 56.345 56.400 0.263 0.000 0.752 111 E CB 1.654 31.548 29.700 0.324 0.000 1.176 111 E HN 0.843 nan 8.360 nan 0.000 0.421 112 G N 4.242 113.134 108.800 0.154 0.000 2.596 112 G HA2 -0.379 3.581 3.960 0.000 0.000 0.304 112 G HA3 -0.379 3.581 3.960 0.000 0.000 0.304 112 G C 0.420 175.413 174.900 0.154 0.000 1.189 112 G CA 0.585 45.763 45.100 0.130 0.000 0.986 112 G HN 0.721 nan 8.290 nan 0.000 0.548 113 D N 0.926 121.419 120.400 0.155 0.000 2.463 113 D HA 0.339 4.979 4.640 0.000 0.000 0.224 113 D C 0.721 177.207 176.300 0.310 0.000 1.174 113 D CA -0.093 54.030 54.000 0.204 0.000 0.829 113 D CB -0.297 40.560 40.800 0.095 0.000 0.993 113 D HN 0.555 nan 8.370 nan 0.000 0.497 114 L N 0.462 121.830 121.223 0.242 0.000 2.317 114 L HA 0.453 4.794 4.340 0.000 0.000 0.281 114 L C -0.451 176.426 176.870 0.012 0.000 1.024 114 L CA -1.396 53.536 54.840 0.153 0.000 0.810 114 L CB 2.150 44.210 42.059 0.002 0.000 1.240 114 L HN -0.042 nan 8.230 nan 0.000 0.427 115 L N 2.912 124.041 121.223 -0.158 0.000 2.275 115 L HA 0.408 4.748 4.340 0.000 0.000 0.288 115 L C -0.521 176.106 176.870 -0.404 0.000 1.046 115 L CA 0.201 54.768 54.840 -0.456 0.000 0.805 115 L CB 0.561 42.038 42.059 -0.971 0.000 1.193 115 L HN 0.434 nan 8.230 nan 0.000 0.426 116 H N 5.661 124.400 119.070 -0.552 0.000 2.459 116 H HA 0.469 5.025 4.556 0.000 0.000 0.332 116 H C -1.212 173.793 175.328 -0.540 0.000 1.094 116 H CA -0.737 54.901 56.048 -0.685 0.000 1.224 116 H CB 2.297 31.127 29.762 -1.555 0.000 1.449 116 H HN 0.473 nan 8.280 nan 0.000 0.484 117 L N 3.228 124.435 121.223 -0.027 0.000 2.376 117 L HA 0.292 4.632 4.340 0.000 0.000 0.275 117 L C -0.445 176.570 176.870 0.242 0.000 0.987 117 L CA -0.330 54.574 54.840 0.107 0.000 0.828 117 L CB 1.560 43.697 42.059 0.130 0.000 1.249 117 L HN 0.559 nan 8.230 nan 0.000 0.409 118 E N 5.995 126.393 120.200 0.330 0.000 2.145 118 E HA 0.465 4.816 4.350 0.000 0.000 0.270 118 E C -1.091 175.727 176.600 0.363 0.000 0.906 118 E CA -0.490 56.112 56.400 0.337 0.000 0.761 118 E CB 2.145 32.051 29.700 0.343 0.000 1.116 118 E HN 0.538 nan 8.360 nan 0.000 0.408 119 I N 4.235 124.990 120.570 0.309 0.000 2.377 119 I HA 0.253 4.423 4.170 0.000 0.000 0.293 119 I C 0.082 176.351 176.117 0.253 0.000 0.987 119 I CA -0.730 60.734 61.300 0.274 0.000 1.185 119 I CB 0.959 39.105 38.000 0.243 0.000 1.341 119 I HN 0.464 nan 8.210 nan 0.000 0.455 120 H N 4.479 123.647 119.070 0.163 0.000 2.821 120 H HA 0.688 5.244 4.556 0.000 0.000 0.373 120 H C -1.681 173.688 175.328 0.067 0.000 1.165 120 H CA -0.944 55.164 56.048 0.100 0.000 1.154 120 H CB 2.131 31.937 29.762 0.074 0.000 1.765 120 H HN 0.677 nan 8.280 nan 0.000 0.549 121 C N 3.656 123.055 119.300 0.164 0.000 2.811 121 C HA 0.250 4.711 4.460 0.000 0.000 0.352 121 C C 0.345 175.389 174.990 0.091 0.000 1.098 121 C CA 0.109 59.179 59.018 0.087 0.000 1.295 121 C CB 0.359 28.116 27.740 0.029 0.000 1.758 121 C HN 1.201 nan 8.230 nan 0.000 0.488 122 Q N 2.044 121.889 119.800 0.076 0.000 1.802 122 Q HA -0.289 4.051 4.340 0.000 0.000 0.387 122 Q C 0.150 176.181 176.000 0.052 0.000 0.822 122 Q CA 2.145 57.977 55.803 0.049 0.000 0.840 122 Q CB -0.758 27.996 28.738 0.027 0.000 3.553 122 Q HN 0.963 nan 8.270 nan 0.000 0.735 123 D N 0.465 120.886 120.400 0.035 0.000 2.342 123 D HA 0.100 4.740 4.640 0.000 0.000 0.221 123 D C -0.314 176.012 176.300 0.043 0.000 1.101 123 D CA 0.259 54.276 54.000 0.029 0.000 0.837 123 D CB 0.348 41.156 40.800 0.015 0.000 0.938 123 D HN 0.028 nan 8.370 nan 0.000 0.508 124 K N 0.411 120.850 120.400 0.064 0.000 2.156 124 K HA 0.591 4.911 4.320 0.000 0.000 0.254 124 K C -0.436 176.236 176.600 0.119 0.000 0.950 124 K CA -1.027 55.305 56.287 0.075 0.000 0.849 124 K CB 2.843 35.379 32.500 0.060 0.000 1.100 124 K HN -0.116 nan 8.250 nan 0.000 0.434 125 V N 0.854 120.841 119.914 0.123 0.000 2.760 125 V HA 0.308 4.428 4.120 0.000 0.000 0.309 125 V C -0.615 175.587 176.094 0.181 0.000 1.077 125 V CA -1.105 61.295 62.300 0.167 0.000 0.910 125 V CB 2.198 34.104 31.823 0.139 0.000 1.008 125 V HN 0.939 nan 8.190 nan 0.000 0.424 126 C N 4.405 123.840 119.300 0.225 0.000 2.376 126 C HA 0.792 5.253 4.460 0.000 0.000 0.335 126 C C -0.604 174.560 174.990 0.290 0.000 1.229 126 C CA -0.167 59.003 59.018 0.254 0.000 1.867 126 C CB 0.632 28.562 27.740 0.316 0.000 2.319 126 C HN 1.016 nan 8.230 nan 0.000 0.515 127 H N 3.578 122.730 119.070 0.137 0.000 2.646 127 H HA 0.500 5.056 4.556 0.000 0.000 0.328 127 H C -0.767 174.574 175.328 0.022 0.000 0.998 127 H CA -0.008 56.113 56.048 0.121 0.000 1.225 127 H CB 0.975 30.826 29.762 0.149 0.000 1.457 127 H HN 0.832 nan 8.280 nan 0.000 0.505 128 Q N 3.244 123.133 119.800 0.147 0.000 2.309 128 Q HA 0.621 4.961 4.340 0.000 0.000 0.264 128 Q C -0.976 174.841 176.000 -0.306 0.000 1.008 128 Q CA -1.258 54.431 55.803 -0.191 0.000 0.853 128 Q CB 3.145 31.775 28.738 -0.179 0.000 1.314 128 Q HN 0.341 nan 8.270 nan 0.000 0.448 129 V N 2.547 122.108 119.914 -0.589 0.000 2.656 129 V HA 0.573 4.693 4.120 0.000 0.000 0.307 129 V C -1.165 174.555 176.094 -0.623 0.000 1.051 129 V CA -0.725 61.236 62.300 -0.566 0.000 0.893 129 V CB 1.202 32.701 31.823 -0.539 0.000 0.999 129 V HN 0.582 nan 8.190 nan 0.000 0.426 130 F N 2.230 122.044 119.950 -0.227 0.000 2.551 130 F HA 0.630 5.157 4.527 0.000 0.000 0.316 130 F C -0.013 175.839 175.800 0.087 0.000 1.089 130 F CA -0.837 57.136 58.000 -0.045 0.000 0.915 130 F CB 2.109 41.116 39.000 0.012 0.000 1.186 130 F HN 0.321 nan 8.300 nan 0.000 0.456 131 K N 2.694 123.272 120.400 0.297 0.000 2.206 131 K HA 0.336 4.656 4.320 0.000 0.000 0.264 131 K C -0.488 176.243 176.600 0.219 0.000 0.967 131 K CA -0.796 55.631 56.287 0.233 0.000 0.844 131 K CB 1.220 33.773 32.500 0.088 0.000 1.099 131 K HN 0.660 nan 8.250 nan 0.000 0.441 132 K N 3.340 123.811 120.400 0.118 0.000 2.484 132 K HA -0.042 4.278 4.320 0.000 0.000 0.280 132 K C -0.407 176.028 176.600 -0.276 0.000 1.013 132 K CA 0.113 56.141 56.287 -0.432 0.000 1.029 132 K CB 0.582 32.665 32.500 -0.694 0.000 0.902 132 K HN 0.410 nan 8.250 nan 0.000 0.481 133 K N 5.449 125.651 120.400 -0.329 0.000 2.262 133 K HA 0.118 4.438 4.320 0.000 0.000 0.282 133 K C -1.021 175.459 176.600 -0.200 0.000 1.066 133 K CA -0.151 56.021 56.287 -0.192 0.000 0.901 133 K CB 0.183 32.598 32.500 -0.141 0.000 1.089 133 K HN 1.044 nan 8.250 nan 0.000 0.476 134 N N 0.000 118.615 118.700 -0.141 0.000 1.763 134 N HA 0.000 4.740 4.740 0.000 0.000 0.220 134 N CA 0.000 52.980 53.050 -0.118 0.000 0.885 134 N CB 0.000 38.402 38.487 -0.142 0.000 1.341 134 N HN 0.000 nan 8.380 nan 0.000 0.667