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 1opb_1_C DATA FIRST_RESID 1 DATA SEQUENCE TKDQNGTWEM ESNENFEGYM KALDIDFATR KIAVRLTQTK IIVQDGDNFK DATA SEQUENCE TKTNSTFRNY DLDFTVGVEF DEHTKGLDGR NVKTLVTWEG NTLVCVQKGE DATA SEQUENCE KENRGWKQWV EGDKLYLELT CGDQVCRQVF KKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.103 174.700 -0.995 0.000 1.109 1 T CA 0.000 60.906 62.100 -1.990 0.000 1.349 1 T CB 0.000 68.256 68.868 -1.020 0.000 0.612 2 K N 0.347 120.377 120.400 -0.616 0.000 2.711 2 K HA 0.298 4.623 4.320 0.008 0.000 0.294 2 K C -2.112 174.601 176.600 0.189 0.000 1.037 2 K CA -0.804 55.441 56.287 -0.070 0.000 0.858 2 K CB 2.398 34.930 32.500 0.052 0.000 1.521 2 K HN 0.671 nan 8.250 nan 0.000 0.386 3 D N 2.156 122.657 120.400 0.169 0.000 2.313 3 D HA 0.165 4.810 4.640 0.008 0.000 0.239 3 D C -0.246 176.216 176.300 0.270 0.000 1.142 3 D CA 0.330 54.438 54.000 0.180 0.000 0.847 3 D CB 1.137 42.008 40.800 0.118 0.000 1.082 3 D HN 0.338 nan 8.370 nan 0.000 0.480 4 Q N 2.153 122.127 119.800 0.290 0.000 2.159 4 Q HA 0.135 4.479 4.340 0.008 0.000 0.217 4 Q C -0.336 175.915 176.000 0.419 0.000 0.818 4 Q CA -0.432 55.582 55.803 0.352 0.000 1.008 4 Q CB 0.366 29.320 28.738 0.359 0.000 1.148 4 Q HN 0.395 nan 8.270 nan 0.000 0.491 5 N N 0.915 119.777 118.700 0.271 0.000 2.407 5 N HA 0.313 5.058 4.740 0.008 0.000 0.250 5 N C 0.145 175.786 175.510 0.219 0.000 1.236 5 N CA 1.282 54.443 53.050 0.185 0.000 0.879 5 N CB 0.665 39.183 38.487 0.051 0.000 1.088 5 N HN 0.301 nan 8.380 nan 0.000 0.450 6 G N -0.253 108.607 108.800 0.100 0.000 2.359 6 G HA2 0.065 4.029 3.960 0.008 0.000 0.303 6 G HA3 0.065 4.029 3.960 0.008 0.000 0.303 6 G C -1.419 173.352 174.900 -0.215 0.000 1.293 6 G CA -0.952 44.014 45.100 -0.223 0.000 0.964 6 G HN 0.451 nan 8.290 nan 0.000 0.531 7 T N 0.581 114.885 114.554 -0.415 0.000 2.779 7 T HA 0.637 4.992 4.350 0.008 0.000 0.280 7 T C -1.278 173.215 174.700 -0.345 0.000 0.987 7 T CA 0.071 62.048 62.100 -0.206 0.000 0.966 7 T CB 0.918 69.706 68.868 -0.133 0.000 0.933 7 T HN 0.504 nan 8.240 nan 0.000 0.442 8 W N 1.732 123.019 121.300 -0.021 0.000 2.839 8 W HA 0.448 5.111 4.660 0.005 0.000 0.334 8 W C -0.040 176.573 176.519 0.156 0.000 1.064 8 W CA -0.839 56.527 57.345 0.034 0.000 1.236 8 W CB 1.105 30.538 29.460 -0.045 0.000 1.405 8 W HN 0.456 nan 8.180 nan 0.000 0.478 9 E N 3.716 124.121 120.200 0.340 0.000 2.134 9 E HA 0.247 4.602 4.350 0.008 0.000 0.278 9 E C -0.283 176.397 176.600 0.134 0.000 0.959 9 E CA -1.072 55.459 56.400 0.217 0.000 0.783 9 E CB 1.938 31.685 29.700 0.078 0.000 1.095 9 E HN 0.530 nan 8.360 nan 0.000 0.399 10 M N 3.514 123.097 119.600 -0.028 0.000 2.284 10 M HA -0.084 4.401 4.480 0.008 0.000 0.351 10 M C 0.871 176.973 176.300 -0.330 0.000 1.443 10 M CA 0.940 55.916 55.300 -0.540 0.000 1.031 10 M CB 0.226 32.501 32.600 -0.543 0.000 1.893 10 M HN 0.544 nan 8.290 nan 0.000 0.456 11 E N 2.169 122.145 120.200 -0.373 0.000 2.465 11 E HA 0.214 4.569 4.350 0.008 0.000 0.209 11 E C -0.107 176.354 176.600 -0.232 0.000 0.951 11 E CA -0.350 55.914 56.400 -0.226 0.000 0.997 11 E CB 0.626 30.234 29.700 -0.153 0.000 1.025 11 E HN 0.522 nan 8.360 nan 0.000 0.500 12 S N -0.147 115.360 115.700 -0.322 0.000 2.537 12 S HA 0.498 4.973 4.470 0.008 0.000 0.270 12 S C -2.081 172.341 174.600 -0.297 0.000 1.142 12 S CA -0.815 57.241 58.200 -0.240 0.000 0.870 12 S CB 1.610 64.706 63.200 -0.174 0.000 1.112 12 S HN 0.187 nan 8.310 nan 0.000 0.466 13 N N 2.376 120.952 118.700 -0.206 0.000 2.542 13 N HA 0.292 5.037 4.740 0.008 0.000 0.288 13 N C -1.877 173.586 175.510 -0.078 0.000 1.115 13 N CA -0.296 52.637 53.050 -0.194 0.000 0.924 13 N CB 1.920 40.255 38.487 -0.253 0.000 1.526 13 N HN 0.739 nan 8.380 nan 0.000 0.515 14 E N 2.739 122.920 120.200 -0.031 0.000 2.191 14 E HA 0.293 4.648 4.350 0.008 0.000 0.263 14 E C -0.689 175.959 176.600 0.079 0.000 0.881 14 E CA -0.362 56.052 56.400 0.024 0.000 0.757 14 E CB 0.522 30.233 29.700 0.019 0.000 1.147 14 E HN 0.634 nan 8.360 nan 0.000 0.414 15 N N 3.836 122.596 118.700 0.100 0.000 2.740 15 N HA -0.245 4.500 4.740 0.008 0.000 0.248 15 N C -0.397 175.239 175.510 0.209 0.000 1.062 15 N CA 0.516 53.642 53.050 0.126 0.000 0.704 15 N CB -1.419 37.128 38.487 0.101 0.000 0.968 15 N HN 0.560 nan 8.380 nan 0.000 0.547 16 F N 0.620 120.597 119.950 0.044 0.000 2.234 16 F HA 0.048 4.580 4.527 0.009 0.000 0.299 16 F C 2.166 178.037 175.800 0.118 0.000 1.087 16 F CA 1.649 59.699 58.000 0.083 0.000 1.340 16 F CB -0.051 38.972 39.000 0.039 0.000 1.031 16 F HN 0.346 nan 8.300 nan 0.000 0.500 17 E N 0.146 120.389 120.200 0.072 0.000 2.051 17 E HA -0.157 4.198 4.350 0.008 0.000 0.192 17 E C 2.493 179.075 176.600 -0.029 0.000 0.991 17 E CA 1.227 57.609 56.400 -0.031 0.000 0.799 17 E CB -0.800 28.909 29.700 0.015 0.000 0.748 17 E HN 0.463 nan 8.360 nan 0.000 0.449 18 G N 0.203 109.023 108.800 0.033 0.000 2.440 18 G HA2 -0.317 3.648 3.960 0.008 0.000 0.218 18 G HA3 -0.317 3.648 3.960 0.008 0.000 0.218 18 G C 1.517 176.431 174.900 0.023 0.000 1.154 18 G CA 1.098 46.218 45.100 0.033 0.000 0.767 18 G HN 0.349 nan 8.290 nan 0.000 0.552 19 Y N 1.132 121.395 120.300 -0.062 0.000 2.070 19 Y HA -0.148 4.408 4.550 0.009 0.000 0.280 19 Y C 2.942 178.750 175.900 -0.154 0.000 1.148 19 Y CA 2.151 60.203 58.100 -0.080 0.000 1.125 19 Y CB -0.339 38.091 38.460 -0.050 0.000 0.975 19 Y HN 0.172 nan 8.280 nan 0.000 0.492 20 M N -0.051 119.321 119.600 -0.380 0.000 2.213 20 M HA -0.219 4.266 4.480 0.008 0.000 0.263 20 M C 2.285 178.421 176.300 -0.273 0.000 1.062 20 M CA 1.879 56.924 55.300 -0.426 0.000 1.105 20 M CB -0.311 32.050 32.600 -0.400 0.000 1.385 20 M HN 0.199 nan 8.290 nan 0.000 0.417 21 K N 0.650 120.942 120.400 -0.180 0.000 2.062 21 K HA -0.056 4.268 4.320 0.008 0.000 0.205 21 K C 1.944 178.475 176.600 -0.116 0.000 1.051 21 K CA 1.243 57.467 56.287 -0.105 0.000 0.941 21 K CB -0.042 32.428 32.500 -0.051 0.000 0.719 21 K HN 0.265 nan 8.250 nan 0.000 0.440 22 A N 0.750 123.485 122.820 -0.142 0.000 2.070 22 A HA -0.065 4.260 4.320 0.008 0.000 0.220 22 A C 1.769 179.249 177.584 -0.175 0.000 1.159 22 A CA 1.010 52.968 52.037 -0.131 0.000 0.656 22 A CB -0.335 18.597 19.000 -0.112 0.000 0.800 22 A HN 0.311 nan 8.150 nan 0.000 0.453 23 L N -0.852 120.214 121.223 -0.261 0.000 2.592 23 L HA 0.049 4.393 4.340 0.008 0.000 0.227 23 L C -0.224 176.553 176.870 -0.154 0.000 1.127 23 L CA 0.133 54.827 54.840 -0.243 0.000 0.884 23 L CB -0.235 41.602 42.059 -0.371 0.000 1.065 23 L HN 0.335 nan 8.230 nan 0.000 0.457 24 D N 0.112 120.438 120.400 -0.123 0.000 2.981 24 D HA -0.178 4.467 4.640 0.008 0.000 0.223 24 D C 0.197 176.459 176.300 -0.062 0.000 1.151 24 D CA 0.683 54.638 54.000 -0.074 0.000 0.827 24 D CB -1.525 39.242 40.800 -0.055 0.000 1.101 24 D HN 0.288 nan 8.370 nan 0.000 0.426 25 I N 2.219 122.736 120.570 -0.088 0.000 2.556 25 I HA -0.038 4.137 4.170 0.008 0.000 0.284 25 I C 1.448 177.549 176.117 -0.026 0.000 1.114 25 I CA -0.046 61.216 61.300 -0.064 0.000 1.418 25 I CB 0.484 38.421 38.000 -0.104 0.000 1.394 25 I HN 0.014 nan 8.210 nan 0.000 0.552 26 D N 5.742 126.146 120.400 0.007 0.000 2.423 26 D HA -0.136 4.509 4.640 0.008 0.000 0.238 26 D C 1.022 177.361 176.300 0.064 0.000 1.142 26 D CA -0.305 53.726 54.000 0.052 0.000 0.884 26 D CB 1.083 41.919 40.800 0.060 0.000 1.199 26 D HN 0.498 nan 8.370 nan 0.000 0.438 27 F N 2.278 122.208 119.950 -0.033 0.000 2.063 27 F HA -0.318 4.214 4.527 0.008 0.000 0.297 27 F C 2.413 178.189 175.800 -0.040 0.000 1.099 27 F CA 2.735 60.714 58.000 -0.036 0.000 1.220 27 F CB -0.646 38.337 39.000 -0.028 0.000 0.972 27 F HN 0.537 nan 8.300 nan 0.000 0.487 28 A N -0.891 121.851 122.820 -0.131 0.000 1.902 28 A HA -0.162 4.162 4.320 0.008 0.000 0.217 28 A C 2.172 179.612 177.584 -0.240 0.000 1.181 28 A CA 2.243 54.140 52.037 -0.234 0.000 0.623 28 A CB -1.425 17.555 19.000 -0.034 0.000 0.818 28 A HN 0.494 nan 8.150 nan 0.000 0.443 29 T N -0.743 113.732 114.554 -0.131 0.000 2.821 29 T HA -0.119 4.235 4.350 0.008 0.000 0.267 29 T C 2.078 176.658 174.700 -0.200 0.000 1.046 29 T CA 1.503 63.532 62.100 -0.118 0.000 1.139 29 T CB -0.183 68.711 68.868 0.042 0.000 0.871 29 T HN 0.486 nan 8.240 nan 0.000 0.454 30 R N 0.799 121.182 120.500 -0.195 0.000 2.073 30 R HA -0.024 4.321 4.340 0.008 0.000 0.234 30 R C 2.510 178.658 176.300 -0.253 0.000 1.134 30 R CA 1.044 57.023 56.100 -0.202 0.000 0.952 30 R CB 0.005 30.203 30.300 -0.170 0.000 0.850 30 R HN 0.111 nan 8.270 nan 0.000 0.433 31 K N 0.224 120.385 120.400 -0.398 0.000 2.097 31 K HA -0.136 4.189 4.320 0.008 0.000 0.206 31 K C 1.987 178.425 176.600 -0.271 0.000 1.049 31 K CA 1.225 57.291 56.287 -0.369 0.000 0.933 31 K CB -0.223 31.960 32.500 -0.529 0.000 0.717 31 K HN 0.148 nan 8.250 nan 0.000 0.442 32 I N 0.852 121.223 120.570 -0.331 0.000 2.286 32 I HA -0.144 4.031 4.170 0.008 0.000 0.245 32 I C 2.260 178.195 176.117 -0.305 0.000 1.104 32 I CA 1.038 62.117 61.300 -0.367 0.000 1.397 32 I CB -0.497 37.135 38.000 -0.612 0.000 1.072 32 I HN 0.034 nan 8.210 nan 0.000 0.417 33 A N -0.580 122.092 122.820 -0.247 0.000 1.930 33 A HA -0.093 4.232 4.320 0.008 0.000 0.215 33 A C 2.458 180.142 177.584 0.166 0.000 1.176 33 A CA 1.287 53.319 52.037 -0.008 0.000 0.632 33 A CB -1.051 18.009 19.000 0.099 0.000 0.819 33 A HN 0.243 nan 8.150 nan 0.000 0.445 34 V N 1.548 121.527 119.914 0.108 0.000 2.594 34 V HA -0.227 3.898 4.120 0.008 0.000 0.253 34 V C 2.424 178.595 176.094 0.128 0.000 1.069 34 V CA 2.393 64.822 62.300 0.216 0.000 1.082 34 V CB -0.719 31.146 31.823 0.070 0.000 0.680 34 V HN 0.797 nan 8.190 nan 0.000 0.469 35 R N -0.560 119.959 120.500 0.032 0.000 2.310 35 R HA 0.212 4.557 4.340 0.008 0.000 0.202 35 R C 0.331 176.623 176.300 -0.013 0.000 0.933 35 R CA 0.010 56.108 56.100 -0.005 0.000 1.054 35 R CB -0.264 30.015 30.300 -0.035 0.000 0.985 35 R HN 0.451 nan 8.270 nan 0.000 0.489 36 L N 1.842 123.066 121.223 0.002 0.000 2.307 36 L HA 0.301 4.646 4.340 0.008 0.000 0.282 36 L C -0.067 176.775 176.870 -0.046 0.000 1.051 36 L CA -0.814 54.022 54.840 -0.006 0.000 0.804 36 L CB 1.875 43.958 42.059 0.040 0.000 1.197 36 L HN -0.019 nan 8.230 nan 0.000 0.431 37 T N 2.586 117.115 114.554 -0.042 0.000 2.901 37 T HA 0.193 4.548 4.350 0.008 0.000 0.301 37 T C -0.103 174.578 174.700 -0.031 0.000 1.012 37 T CA -0.204 61.857 62.100 -0.066 0.000 1.135 37 T CB 0.569 69.409 68.868 -0.047 0.000 0.936 37 T HN 0.490 nan 8.240 nan 0.000 0.539 38 Q N 1.288 121.066 119.800 -0.037 0.000 2.301 38 Q HA 0.566 4.911 4.340 0.008 0.000 0.267 38 Q C -0.598 175.513 176.000 0.184 0.000 1.035 38 Q CA -0.881 54.961 55.803 0.066 0.000 0.856 38 Q CB 1.980 30.756 28.738 0.062 0.000 1.337 38 Q HN 0.511 nan 8.270 nan 0.000 0.450 39 T N 1.321 115.978 114.554 0.172 0.000 2.863 39 T HA 0.465 4.820 4.350 0.008 0.000 0.285 39 T C -0.928 173.832 174.700 0.099 0.000 1.009 39 T CA -0.746 61.462 62.100 0.180 0.000 0.989 39 T CB 1.321 70.249 68.868 0.101 0.000 1.004 39 T HN 0.234 nan 8.240 nan 0.000 0.455 40 K N 2.590 123.011 120.400 0.035 0.000 2.358 40 K HA 0.653 4.978 4.320 0.008 0.000 0.260 40 K C -1.273 175.363 176.600 0.059 0.000 0.956 40 K CA -0.516 55.699 56.287 -0.120 0.000 0.834 40 K CB 0.655 32.806 32.500 -0.581 0.000 1.102 40 K HN 0.520 nan 8.250 nan 0.000 0.431 41 I N 5.711 126.308 120.570 0.045 0.000 2.406 41 I HA 0.444 4.619 4.170 0.008 0.000 0.290 41 I C -0.622 175.540 176.117 0.075 0.000 0.999 41 I CA -0.777 60.570 61.300 0.079 0.000 1.124 41 I CB 1.516 39.534 38.000 0.030 0.000 1.289 41 I HN 0.437 nan 8.210 nan 0.000 0.441 42 I N 6.620 127.270 120.570 0.133 0.000 2.466 42 I HA 0.419 4.594 4.170 0.008 0.000 0.289 42 I C -0.856 175.295 176.117 0.057 0.000 1.026 42 I CA -0.822 60.549 61.300 0.120 0.000 1.078 42 I CB 2.225 40.349 38.000 0.208 0.000 1.249 42 I HN 0.163 nan 8.210 nan 0.000 0.429 43 V N 6.065 125.968 119.914 -0.019 0.000 2.409 43 V HA 0.461 4.586 4.120 0.008 0.000 0.291 43 V C -0.407 175.569 176.094 -0.196 0.000 1.020 43 V CA -0.549 61.703 62.300 -0.079 0.000 0.848 43 V CB 1.575 33.357 31.823 -0.069 0.000 0.990 43 V HN 0.778 nan 8.190 nan 0.000 0.430 44 Q N 3.191 122.825 119.800 -0.277 0.000 2.304 44 Q HA 0.562 4.907 4.340 0.008 0.000 0.270 44 Q C -1.962 173.863 176.000 -0.290 0.000 1.035 44 Q CA -0.562 54.926 55.803 -0.525 0.000 0.781 44 Q CB 2.378 30.595 28.738 -0.869 0.000 1.261 44 Q HN 0.782 nan 8.270 nan 0.000 0.444 45 D N 3.284 123.546 120.400 -0.230 0.000 2.402 45 D HA 0.474 5.119 4.640 0.008 0.000 0.252 45 D C 0.585 176.837 176.300 -0.081 0.000 1.294 45 D CA 0.956 54.886 54.000 -0.118 0.000 0.948 45 D CB 0.942 41.692 40.800 -0.082 0.000 1.202 45 D HN 0.860 nan 8.370 nan 0.000 0.561 46 G N 4.460 113.234 108.800 -0.043 0.000 2.602 46 G HA2 -0.351 3.614 3.960 0.008 0.000 0.310 46 G HA3 -0.351 3.614 3.960 0.008 0.000 0.310 46 G C 0.691 175.656 174.900 0.109 0.000 1.183 46 G CA 0.543 45.665 45.100 0.036 0.000 0.979 46 G HN 0.547 nan 8.290 nan 0.000 0.545 47 D N 1.909 122.401 120.400 0.154 0.000 2.354 47 D HA 0.090 4.735 4.640 0.008 0.000 0.209 47 D C 0.795 177.252 176.300 0.261 0.000 1.015 47 D CA 0.332 54.499 54.000 0.277 0.000 0.867 47 D CB -0.140 40.802 40.800 0.236 0.000 0.933 47 D HN 0.422 nan 8.370 nan 0.000 0.520 48 N N 0.332 119.082 118.700 0.084 0.000 2.422 48 N HA 0.235 4.980 4.740 0.008 0.000 0.264 48 N C -0.909 174.536 175.510 -0.109 0.000 1.063 48 N CA -0.111 52.943 53.050 0.006 0.000 0.959 48 N CB 0.574 39.037 38.487 -0.040 0.000 1.087 48 N HN -0.165 nan 8.380 nan 0.000 0.483 49 F N 1.256 120.956 119.950 -0.418 0.000 2.508 49 F HA 0.486 5.017 4.527 0.007 0.000 0.325 49 F C 0.144 175.644 175.800 -0.500 0.000 1.090 49 F CA -0.828 56.850 58.000 -0.537 0.000 0.945 49 F CB 1.707 40.096 39.000 -1.019 0.000 1.156 49 F HN 0.105 nan 8.300 nan 0.000 0.463 50 K N 1.367 121.686 120.400 -0.135 0.000 2.502 50 K HA 0.566 4.891 4.320 0.008 0.000 0.254 50 K C -0.682 175.889 176.600 -0.049 0.000 0.947 50 K CA -0.656 55.567 56.287 -0.106 0.000 0.834 50 K CB 1.918 34.368 32.500 -0.084 0.000 1.112 50 K HN 0.676 nan 8.250 nan 0.000 0.427 51 T N -0.367 114.169 114.554 -0.030 0.000 2.907 51 T HA 0.621 4.975 4.350 0.008 0.000 0.292 51 T C -0.798 173.897 174.700 -0.009 0.000 1.043 51 T CA -1.046 61.059 62.100 0.009 0.000 1.003 51 T CB 1.404 70.306 68.868 0.057 0.000 1.084 51 T HN 0.349 nan 8.240 nan 0.000 0.483 52 K N 1.443 121.838 120.400 -0.007 0.000 2.507 52 K HA 0.556 4.880 4.320 0.008 0.000 0.251 52 K C -1.236 175.368 176.600 0.005 0.000 0.943 52 K CA -0.796 55.489 56.287 -0.004 0.000 0.794 52 K CB 2.458 34.957 32.500 -0.002 0.000 1.188 52 K HN 0.678 nan 8.250 nan 0.000 0.428 53 T N 2.428 117.007 114.554 0.041 0.000 2.809 53 T HA 0.339 4.693 4.350 0.008 0.000 0.296 53 T C -0.667 174.083 174.700 0.084 0.000 1.015 53 T CA -0.866 61.262 62.100 0.047 0.000 0.954 53 T CB 0.374 69.281 68.868 0.064 0.000 0.950 53 T HN 0.366 nan 8.240 nan 0.000 0.450 54 N N 2.247 120.989 118.700 0.070 0.000 2.405 54 N HA 0.697 5.442 4.740 0.008 0.000 0.299 54 N C -0.414 175.145 175.510 0.082 0.000 1.075 54 N CA -0.622 52.471 53.050 0.072 0.000 0.884 54 N CB 1.937 40.456 38.487 0.053 0.000 1.194 54 N HN 0.710 nan 8.380 nan 0.000 0.491 55 S N -1.771 113.984 115.700 0.091 0.000 2.638 55 S HA 0.389 4.864 4.470 0.008 0.000 0.274 55 S C 0.871 175.534 174.600 0.105 0.000 1.157 55 S CA -0.560 57.701 58.200 0.101 0.000 0.826 55 S CB 0.955 64.240 63.200 0.142 0.000 1.139 55 S HN 0.479 nan 8.310 nan 0.000 0.474 56 T N -1.002 113.618 114.554 0.110 0.000 2.915 56 T HA -0.031 4.324 4.350 0.008 0.000 0.269 56 T C 1.301 176.096 174.700 0.158 0.000 1.071 56 T CA 1.053 63.217 62.100 0.107 0.000 1.132 56 T CB -0.621 68.302 68.868 0.091 0.000 0.878 56 T HN 0.530 nan 8.240 nan 0.000 0.479 57 F N 2.277 122.248 119.950 0.034 0.000 2.118 57 F HA 0.433 4.964 4.527 0.008 0.000 0.293 57 F C 1.025 176.853 175.800 0.047 0.000 1.102 57 F CA 0.093 58.115 58.000 0.037 0.000 1.247 57 F CB 0.146 39.170 39.000 0.040 0.000 1.017 57 F HN 0.028 nan 8.300 nan 0.000 0.475 58 R N -0.126 120.370 120.500 -0.007 0.000 2.634 58 R HA 0.286 4.630 4.340 0.008 0.000 0.263 58 R C -1.820 174.513 176.300 0.054 0.000 1.060 58 R CA -0.677 55.362 56.100 -0.102 0.000 0.898 58 R CB 0.922 31.089 30.300 -0.222 0.000 1.253 58 R HN -0.004 nan 8.270 nan 0.000 0.461 59 N N 1.201 119.934 118.700 0.055 0.000 2.404 59 N HA 0.336 5.081 4.740 0.008 0.000 0.297 59 N C -1.706 173.912 175.510 0.180 0.000 1.163 59 N CA -0.375 52.736 53.050 0.102 0.000 0.864 59 N CB 1.320 39.842 38.487 0.057 0.000 1.247 59 N HN 0.415 nan 8.380 nan 0.000 0.510 60 Y N 0.347 120.671 120.300 0.041 0.000 2.329 60 Y HA 0.315 4.869 4.550 0.008 0.000 0.328 60 Y C -1.355 174.575 175.900 0.050 0.000 0.992 60 Y CA -0.956 57.176 58.100 0.055 0.000 1.151 60 Y CB 0.913 39.419 38.460 0.076 0.000 1.150 60 Y HN 0.421 nan 8.280 nan 0.000 0.450 61 D N 4.893 125.085 120.400 -0.347 0.000 2.175 61 D HA 0.560 5.204 4.640 0.008 0.000 0.248 61 D C -1.457 174.586 176.300 -0.430 0.000 1.047 61 D CA -0.073 53.768 54.000 -0.265 0.000 0.883 61 D CB 1.979 42.684 40.800 -0.159 0.000 1.180 61 D HN 0.485 nan 8.370 nan 0.000 0.438 62 L N 1.929 123.050 121.223 -0.171 0.000 2.562 62 L HA 0.371 4.716 4.340 0.008 0.000 0.266 62 L C -1.906 175.010 176.870 0.077 0.000 0.949 62 L CA -0.469 54.363 54.840 -0.014 0.000 0.879 62 L CB 1.962 44.123 42.059 0.170 0.000 1.278 62 L HN 0.165 nan 8.230 nan 0.000 0.404 63 D N 4.376 124.793 120.400 0.028 0.000 2.340 63 D HA 0.810 5.455 4.640 0.008 0.000 0.240 63 D C -0.950 175.296 176.300 -0.090 0.000 1.001 63 D CA 0.395 54.342 54.000 -0.089 0.000 0.888 63 D CB 1.928 42.661 40.800 -0.113 0.000 1.310 63 D HN 0.355 nan 8.370 nan 0.000 0.474 64 F N -2.384 117.448 119.950 -0.197 0.000 2.807 64 F HA 0.596 5.127 4.527 0.007 0.000 0.316 64 F C -1.209 174.526 175.800 -0.109 0.000 1.162 64 F CA -0.959 56.815 58.000 -0.376 0.000 0.910 64 F CB 1.213 40.029 39.000 -0.307 0.000 1.314 64 F HN 0.007 nan 8.300 nan 0.000 0.454 65 T N 1.816 116.460 114.554 0.150 0.000 2.812 65 T HA 0.537 4.892 4.350 0.008 0.000 0.282 65 T C -0.727 174.137 174.700 0.274 0.000 0.990 65 T CA -0.650 61.561 62.100 0.185 0.000 0.960 65 T CB 1.762 70.686 68.868 0.093 0.000 0.948 65 T HN 0.659 nan 8.240 nan 0.000 0.438 66 V N 3.110 123.204 119.914 0.302 0.000 2.617 66 V HA 0.334 4.459 4.120 0.008 0.000 0.304 66 V C 1.601 177.781 176.094 0.142 0.000 1.040 66 V CA 1.549 63.960 62.300 0.185 0.000 1.149 66 V CB 0.264 32.198 31.823 0.185 0.000 0.914 66 V HN 1.290 nan 8.190 nan 0.000 0.487 67 G N 3.646 112.496 108.800 0.083 0.000 2.179 67 G HA2 -0.193 3.772 3.960 0.008 0.000 0.260 67 G HA3 -0.193 3.772 3.960 0.008 0.000 0.260 67 G C -0.062 174.889 174.900 0.086 0.000 0.977 67 G CA 0.004 45.150 45.100 0.077 0.000 0.641 67 G HN 0.898 nan 8.290 nan 0.000 0.533 68 V N 1.116 121.104 119.914 0.123 0.000 2.376 68 V HA 0.469 4.594 4.120 0.008 0.000 0.287 68 V C 0.448 176.673 176.094 0.217 0.000 1.015 68 V CA -0.783 61.599 62.300 0.137 0.000 0.834 68 V CB 1.639 33.539 31.823 0.128 0.000 1.001 68 V HN 0.443 nan 8.190 nan 0.000 0.428 69 E N 4.530 124.814 120.200 0.140 0.000 2.392 69 E HA 0.430 4.785 4.350 0.008 0.000 0.264 69 E C -1.060 175.674 176.600 0.222 0.000 1.024 69 E CA -0.167 56.293 56.400 0.101 0.000 0.903 69 E CB 0.697 30.398 29.700 0.001 0.000 0.963 69 E HN 0.574 nan 8.360 nan 0.000 0.432 70 F N 0.206 120.144 119.950 -0.021 0.000 2.668 70 F HA 0.432 4.963 4.527 0.008 0.000 0.309 70 F C -1.404 174.375 175.800 -0.035 0.000 1.117 70 F CA -1.456 56.544 58.000 -0.002 0.000 0.951 70 F CB 0.822 39.842 39.000 0.034 0.000 1.323 70 F HN 0.196 nan 8.300 nan 0.000 0.451 71 D N 1.039 121.456 120.400 0.028 0.000 2.210 71 D HA 0.346 4.991 4.640 0.008 0.000 0.249 71 D C -1.032 175.128 176.300 -0.234 0.000 1.078 71 D CA -0.224 53.671 54.000 -0.174 0.000 0.875 71 D CB 1.449 42.188 40.800 -0.102 0.000 1.175 71 D HN 0.664 nan 8.370 nan 0.000 0.440 72 E N 1.313 121.269 120.200 -0.407 0.000 2.222 72 E HA 0.285 4.639 4.350 0.008 0.000 0.267 72 E C -1.233 175.110 176.600 -0.428 0.000 0.884 72 E CA -0.994 55.263 56.400 -0.239 0.000 0.764 72 E CB 0.771 30.431 29.700 -0.066 0.000 1.169 72 E HN 0.486 nan 8.360 nan 0.000 0.413 73 H N 1.386 120.544 119.070 0.146 0.000 2.587 73 H HA 0.200 4.761 4.556 0.008 0.000 0.325 73 H C -0.315 175.124 175.328 0.186 0.000 1.012 73 H CA -0.685 55.436 56.048 0.121 0.000 1.213 73 H CB 1.443 31.264 29.762 0.099 0.000 1.431 73 H HN 0.309 nan 8.280 nan 0.000 0.492 74 T N 0.918 115.604 114.554 0.221 0.000 3.591 74 T HA 0.074 4.429 4.350 0.008 0.000 0.232 74 T C 0.252 175.067 174.700 0.191 0.000 1.116 74 T CA -1.176 61.057 62.100 0.222 0.000 1.063 74 T CB -0.741 68.166 68.868 0.064 0.000 1.227 74 T HN 0.580 nan 8.240 nan 0.000 0.685 75 K N 0.547 121.113 120.400 0.277 0.000 2.451 75 K HA 0.374 4.699 4.320 0.008 0.000 0.280 75 K C 1.214 177.931 176.600 0.196 0.000 1.020 75 K CA 0.246 56.650 56.287 0.195 0.000 1.008 75 K CB 0.058 32.662 32.500 0.174 0.000 0.917 75 K HN 0.485 nan 8.250 nan 0.000 0.478 76 G N 2.016 110.879 108.800 0.105 0.000 2.179 76 G HA2 -0.265 3.700 3.960 0.008 0.000 0.260 76 G HA3 -0.265 3.700 3.960 0.008 0.000 0.260 76 G C 0.179 175.103 174.900 0.040 0.000 0.977 76 G CA 0.550 45.694 45.100 0.074 0.000 0.641 76 G HN 0.549 nan 8.290 nan 0.000 0.533 77 L N -0.862 120.361 121.223 -0.001 0.000 2.726 77 L HA 0.389 4.733 4.340 0.008 0.000 0.220 77 L C 1.846 178.693 176.870 -0.040 0.000 1.692 77 L CA 0.158 54.962 54.840 -0.060 0.000 2.831 77 L CB -0.400 41.545 42.059 -0.189 0.000 2.626 77 L HN 0.068 nan 8.230 nan 0.000 0.786 78 D N 0.167 120.532 120.400 -0.058 0.000 2.340 78 D HA 0.032 4.677 4.640 0.008 0.000 0.220 78 D C 1.196 177.491 176.300 -0.008 0.000 1.039 78 D CA 0.790 54.764 54.000 -0.043 0.000 0.866 78 D CB 0.191 40.948 40.800 -0.073 0.000 0.913 78 D HN 0.655 nan 8.370 nan 0.000 0.523 79 G N 0.955 109.766 108.800 0.018 0.000 2.249 79 G HA2 -0.345 3.620 3.960 0.008 0.000 0.273 79 G HA3 -0.345 3.620 3.960 0.008 0.000 0.273 79 G C 0.217 175.147 174.900 0.050 0.000 1.036 79 G CA 0.245 45.375 45.100 0.051 0.000 0.824 79 G HN 0.433 nan 8.290 nan 0.000 0.504 80 R N -0.741 119.779 120.500 0.034 0.000 2.606 80 R HA 0.507 4.852 4.340 0.008 0.000 0.249 80 R C -0.185 176.133 176.300 0.030 0.000 1.127 80 R CA -0.848 55.265 56.100 0.022 0.000 1.133 80 R CB 0.505 30.799 30.300 -0.009 0.000 1.243 80 R HN 0.186 nan 8.270 nan 0.000 0.558 81 N N 0.766 119.467 118.700 0.002 0.000 2.372 81 N HA 0.335 5.080 4.740 0.008 0.000 0.285 81 N C -1.063 174.397 175.510 -0.084 0.000 1.008 81 N CA -0.352 52.670 53.050 -0.046 0.000 0.880 81 N CB 2.217 40.706 38.487 0.003 0.000 1.239 81 N HN 0.297 nan 8.380 nan 0.000 0.484 82 V N -0.877 118.952 119.914 -0.141 0.000 3.040 82 V HA 0.596 4.720 4.120 0.008 0.000 0.312 82 V C -0.362 175.601 176.094 -0.218 0.000 1.115 82 V CA -1.060 61.151 62.300 -0.149 0.000 0.998 82 V CB 2.430 34.175 31.823 -0.130 0.000 1.042 82 V HN 0.339 nan 8.190 nan 0.000 0.433 83 K N 1.549 121.824 120.400 -0.209 0.000 2.234 83 K HA 0.653 4.978 4.320 0.008 0.000 0.277 83 K C -0.638 175.756 176.600 -0.343 0.000 1.038 83 K CA -0.323 55.809 56.287 -0.259 0.000 0.888 83 K CB 1.742 34.138 32.500 -0.173 0.000 1.091 83 K HN 0.870 nan 8.250 nan 0.000 0.467 84 T N 3.117 117.332 114.554 -0.565 0.000 2.823 84 T HA 0.461 4.816 4.350 0.008 0.000 0.279 84 T C -1.083 173.247 174.700 -0.616 0.000 0.998 84 T CA -0.669 61.025 62.100 -0.676 0.000 0.994 84 T CB 0.962 69.241 68.868 -0.982 0.000 0.960 84 T HN 0.272 nan 8.240 nan 0.000 0.448 85 L N 3.860 124.831 121.223 -0.419 0.000 2.438 85 L HA 0.721 5.066 4.340 0.008 0.000 0.270 85 L C -1.449 175.210 176.870 -0.352 0.000 0.972 85 L CA -0.619 54.056 54.840 -0.274 0.000 0.831 85 L CB 1.921 43.864 42.059 -0.193 0.000 1.273 85 L HN 0.472 nan 8.230 nan 0.000 0.405 86 V N 3.663 123.391 119.914 -0.311 0.000 2.409 86 V HA 0.826 4.951 4.120 0.008 0.000 0.291 86 V C 0.014 175.913 176.094 -0.325 0.000 1.020 86 V CA -0.082 61.926 62.300 -0.487 0.000 0.848 86 V CB 1.529 32.911 31.823 -0.734 0.000 0.990 86 V HN 0.926 nan 8.190 nan 0.000 0.430 87 T N 0.127 114.475 114.554 -0.343 0.000 2.838 87 T HA 0.668 5.023 4.350 0.008 0.000 0.292 87 T C -1.198 173.349 174.700 -0.255 0.000 1.113 87 T CA -0.833 61.138 62.100 -0.216 0.000 1.008 87 T CB 1.596 70.412 68.868 -0.087 0.000 1.259 87 T HN 0.411 nan 8.240 nan 0.000 0.520 88 W N 0.517 121.828 121.300 0.018 0.000 2.417 88 W HA 0.606 5.270 4.660 0.007 0.000 0.317 88 W C 0.416 176.942 176.519 0.011 0.000 1.121 88 W CA -0.430 56.937 57.345 0.036 0.000 1.208 88 W CB 1.155 30.656 29.460 0.068 0.000 1.253 88 W HN 0.801 nan 8.180 nan 0.000 0.533 89 E N 2.821 123.211 120.200 0.317 0.000 2.437 89 E HA 0.413 4.767 4.350 0.008 0.000 0.238 89 E C 0.760 177.458 176.600 0.163 0.000 0.969 89 E CA 0.306 56.803 56.400 0.161 0.000 0.759 89 E CB 0.118 29.863 29.700 0.073 0.000 1.283 89 E HN 0.676 nan 8.360 nan 0.000 0.416 90 G N 4.952 113.827 108.800 0.126 0.000 2.574 90 G HA2 -0.449 3.515 3.960 0.008 0.000 0.301 90 G HA3 -0.449 3.515 3.960 0.008 0.000 0.301 90 G C 0.503 175.446 174.900 0.072 0.000 1.166 90 G CA 0.692 45.827 45.100 0.058 0.000 0.971 90 G HN 0.721 nan 8.290 nan 0.000 0.542 91 N N -0.170 118.587 118.700 0.096 0.000 2.234 91 N HA 0.387 5.132 4.740 0.008 0.000 0.227 91 N C 0.206 176.006 175.510 0.483 0.000 1.151 91 N CA 0.954 54.087 53.050 0.138 0.000 0.865 91 N CB 0.770 39.284 38.487 0.046 0.000 1.066 91 N HN 0.574 nan 8.380 nan 0.000 0.515 92 T N 1.112 115.926 114.554 0.433 0.000 2.806 92 T HA 0.263 4.618 4.350 0.008 0.000 0.290 92 T C -0.575 174.372 174.700 0.412 0.000 0.966 92 T CA -0.496 61.852 62.100 0.414 0.000 1.060 92 T CB 1.315 70.271 68.868 0.146 0.000 0.927 92 T HN 0.108 nan 8.240 nan 0.000 0.485 93 L N 5.421 126.781 121.223 0.228 0.000 2.281 93 L HA 0.509 4.854 4.340 0.008 0.000 0.285 93 L C -0.758 176.044 176.870 -0.114 0.000 1.074 93 L CA -0.085 54.621 54.840 -0.224 0.000 0.817 93 L CB 0.660 42.526 42.059 -0.322 0.000 1.168 93 L HN 0.421 nan 8.230 nan 0.000 0.434 94 V N 4.767 124.518 119.914 -0.271 0.000 2.448 94 V HA 0.416 4.541 4.120 0.008 0.000 0.295 94 V C -0.485 175.255 176.094 -0.589 0.000 1.025 94 V CA -0.673 61.447 62.300 -0.301 0.000 0.859 94 V CB 1.609 33.337 31.823 -0.157 0.000 0.988 94 V HN 0.913 nan 8.190 nan 0.000 0.431 95 C N 6.250 125.024 119.300 -0.875 0.000 2.408 95 C HA 0.849 5.314 4.460 0.008 0.000 0.321 95 C C -0.436 174.150 174.990 -0.672 0.000 1.245 95 C CA -0.206 58.177 59.018 -1.059 0.000 1.523 95 C CB 0.739 27.211 27.740 -2.114 0.000 2.178 95 C HN 0.708 nan 8.230 nan 0.000 0.488 96 V N 6.642 126.274 119.914 -0.470 0.000 2.459 96 V HA 0.484 4.609 4.120 0.008 0.000 0.295 96 V C -0.384 175.528 176.094 -0.302 0.000 1.029 96 V CA -0.220 61.894 62.300 -0.310 0.000 0.874 96 V CB 1.742 33.432 31.823 -0.221 0.000 0.985 96 V HN 0.896 nan 8.190 nan 0.000 0.438 97 Q N 4.776 124.442 119.800 -0.223 0.000 2.381 97 Q HA 0.411 4.756 4.340 0.008 0.000 0.263 97 Q C -0.831 175.085 176.000 -0.140 0.000 1.030 97 Q CA -0.804 54.883 55.803 -0.193 0.000 0.772 97 Q CB 1.800 30.464 28.738 -0.124 0.000 1.232 97 Q HN 0.583 nan 8.270 nan 0.000 0.476 98 K N 1.316 121.627 120.400 -0.148 0.000 2.183 98 K HA 0.810 5.134 4.320 0.008 0.000 0.274 98 K C 0.004 176.547 176.600 -0.096 0.000 1.009 98 K CA -0.483 55.738 56.287 -0.110 0.000 0.888 98 K CB 1.817 34.254 32.500 -0.106 0.000 1.078 98 K HN 0.697 nan 8.250 nan 0.000 0.459 99 G N 1.297 110.053 108.800 -0.073 0.000 2.485 99 G HA2 -0.073 3.892 3.960 0.008 0.000 0.182 99 G HA3 -0.073 3.892 3.960 0.008 0.000 0.182 99 G C -0.163 174.709 174.900 -0.047 0.000 1.172 99 G CA -0.408 44.656 45.100 -0.060 0.000 0.996 99 G HN 0.416 nan 8.290 nan 0.000 0.496 100 E N 0.104 120.280 120.200 -0.041 0.000 2.152 100 E HA 0.012 4.367 4.350 0.008 0.000 0.192 100 E C 0.196 176.775 176.600 -0.035 0.000 0.983 100 E CA 0.747 57.127 56.400 -0.034 0.000 0.818 100 E CB 0.017 29.699 29.700 -0.030 0.000 0.758 100 E HN 0.175 nan 8.360 nan 0.000 0.467 101 K N 2.146 122.523 120.400 -0.039 0.000 2.258 101 K HA 0.195 4.520 4.320 0.008 0.000 0.284 101 K C 0.058 176.639 176.600 -0.031 0.000 1.051 101 K CA -0.113 56.151 56.287 -0.037 0.000 0.923 101 K CB 1.079 33.552 32.500 -0.045 0.000 1.046 101 K HN 0.072 nan 8.250 nan 0.000 0.474 102 E N 1.567 121.752 120.200 -0.025 0.000 2.366 102 E HA -0.039 4.315 4.350 0.008 0.000 0.266 102 E C 0.303 176.897 176.600 -0.011 0.000 1.051 102 E CA -0.149 56.238 56.400 -0.021 0.000 0.884 102 E CB 0.458 30.148 29.700 -0.017 0.000 1.006 102 E HN 0.558 nan 8.360 nan 0.000 0.417 103 N N 2.090 120.782 118.700 -0.013 0.000 2.707 103 N HA -0.242 4.503 4.740 0.008 0.000 0.253 103 N C -0.643 174.878 175.510 0.017 0.000 0.998 103 N CA 0.249 53.297 53.050 -0.003 0.000 0.751 103 N CB -0.334 38.159 38.487 0.009 0.000 0.920 103 N HN 0.361 nan 8.380 nan 0.000 0.539 104 R N 0.542 121.044 120.500 0.003 0.000 2.312 104 R HA 0.584 4.929 4.340 0.008 0.000 0.311 104 R C 0.379 176.680 176.300 0.001 0.000 1.004 104 R CA 0.381 56.501 56.100 0.033 0.000 0.902 104 R CB 1.266 31.572 30.300 0.009 0.000 1.073 104 R HN 0.346 nan 8.270 nan 0.000 0.457 105 G N 3.464 112.296 108.800 0.054 0.000 2.336 105 G HA2 0.226 4.191 3.960 0.008 0.000 0.286 105 G HA3 0.226 4.191 3.960 0.008 0.000 0.286 105 G C -2.105 172.860 174.900 0.110 0.000 1.269 105 G CA -0.437 44.627 45.100 -0.060 0.000 0.873 105 G HN 0.663 nan 8.290 nan 0.000 0.494 106 W N -0.833 120.444 121.300 -0.038 0.000 3.066 106 W HA 0.769 5.434 4.660 0.008 0.000 0.330 106 W C -1.632 174.876 176.519 -0.017 0.000 1.253 106 W CA -1.174 56.153 57.345 -0.031 0.000 1.187 106 W CB 1.113 30.537 29.460 -0.061 0.000 1.434 106 W HN 0.615 nan 8.180 nan 0.000 0.572 107 K N 1.685 122.381 120.400 0.492 0.000 2.427 107 K HA 0.411 4.736 4.320 0.008 0.000 0.252 107 K C -1.186 175.735 176.600 0.534 0.000 0.931 107 K CA -0.753 55.809 56.287 0.459 0.000 0.793 107 K CB 3.157 35.897 32.500 0.400 0.000 1.211 107 K HN 0.485 nan 8.250 nan 0.000 0.426 108 Q N 3.231 123.341 119.800 0.517 0.000 2.305 108 Q HA 0.512 4.857 4.340 0.008 0.000 0.271 108 Q C -2.032 174.216 176.000 0.413 0.000 1.046 108 Q CA -0.820 55.139 55.803 0.260 0.000 0.798 108 Q CB 1.572 30.355 28.738 0.074 0.000 1.286 108 Q HN 0.682 nan 8.270 nan 0.000 0.435 109 W N 1.608 122.994 121.300 0.144 0.000 3.167 109 W HA 0.687 5.351 4.660 0.006 0.000 0.324 109 W C -2.201 174.419 176.519 0.168 0.000 1.230 109 W CA -0.997 56.456 57.345 0.181 0.000 1.184 109 W CB 0.620 30.179 29.460 0.164 0.000 1.414 109 W HN 0.264 nan 8.180 nan 0.000 0.551 110 V N 2.559 122.664 119.914 0.319 0.000 2.394 110 V HA 0.366 4.490 4.120 0.008 0.000 0.282 110 V C -0.502 175.812 176.094 0.367 0.000 1.031 110 V CA -0.685 61.753 62.300 0.230 0.000 0.881 110 V CB 1.251 33.207 31.823 0.221 0.000 0.982 110 V HN 0.620 nan 8.190 nan 0.000 0.451 111 E N 3.388 123.829 120.200 0.402 0.000 2.185 111 E HA 0.583 4.938 4.350 0.008 0.000 0.261 111 E C 0.674 177.460 176.600 0.309 0.000 0.879 111 E CA 0.208 56.815 56.400 0.345 0.000 0.756 111 E CB 1.850 31.737 29.700 0.312 0.000 1.152 111 E HN 0.924 nan 8.360 nan 0.000 0.416 112 G N 4.288 113.228 108.800 0.233 0.000 2.565 112 G HA2 -0.361 3.604 3.960 0.008 0.000 0.295 112 G HA3 -0.361 3.604 3.960 0.008 0.000 0.295 112 G C 0.248 175.287 174.900 0.231 0.000 1.165 112 G CA 0.512 45.730 45.100 0.197 0.000 0.977 112 G HN 0.732 nan 8.290 nan 0.000 0.546 113 D N 1.161 121.694 120.400 0.220 0.000 2.525 113 D HA 0.358 5.003 4.640 0.008 0.000 0.229 113 D C 0.431 176.969 176.300 0.397 0.000 1.202 113 D CA 0.162 54.309 54.000 0.244 0.000 0.828 113 D CB 0.141 41.004 40.800 0.105 0.000 1.008 113 D HN 0.614 nan 8.370 nan 0.000 0.493 114 K N 0.362 120.997 120.400 0.391 0.000 2.427 114 K HA 0.467 4.792 4.320 0.008 0.000 0.252 114 K C -1.181 175.401 176.600 -0.029 0.000 0.931 114 K CA -0.964 55.455 56.287 0.220 0.000 0.793 114 K CB 3.011 35.507 32.500 -0.006 0.000 1.211 114 K HN 0.027 nan 8.250 nan 0.000 0.426 115 L N 3.313 124.313 121.223 -0.372 0.000 2.282 115 L HA 0.454 4.798 4.340 0.008 0.000 0.288 115 L C -1.520 174.966 176.870 -0.640 0.000 1.033 115 L CA -0.567 53.872 54.840 -0.669 0.000 0.807 115 L CB 0.436 41.736 42.059 -1.265 0.000 1.209 115 L HN 0.520 nan 8.230 nan 0.000 0.423 116 Y N 5.201 125.081 120.300 -0.699 0.000 2.409 116 Y HA 0.647 5.200 4.550 0.005 0.000 0.339 116 Y C -0.518 174.880 175.900 -0.838 0.000 1.033 116 Y CA -0.681 56.906 58.100 -0.855 0.000 1.094 116 Y CB 1.998 39.559 38.460 -1.498 0.000 1.210 116 Y HN 0.466 nan 8.280 nan 0.000 0.456 117 L N 3.328 124.335 121.223 -0.359 0.000 2.464 117 L HA 0.572 4.917 4.340 0.008 0.000 0.266 117 L C -1.419 175.414 176.870 -0.062 0.000 0.965 117 L CA -0.644 54.074 54.840 -0.202 0.000 0.833 117 L CB 1.955 43.890 42.059 -0.207 0.000 1.296 117 L HN 0.679 nan 8.230 nan 0.000 0.405 118 E N 5.920 126.167 120.200 0.077 0.000 2.210 118 E HA 0.587 4.942 4.350 0.008 0.000 0.266 118 E C -1.433 175.224 176.600 0.094 0.000 0.883 118 E CA -0.743 55.725 56.400 0.114 0.000 0.761 118 E CB 2.554 32.390 29.700 0.226 0.000 1.156 118 E HN 0.496 nan 8.360 nan 0.000 0.412 119 L N 2.134 123.340 121.223 -0.029 0.000 2.341 119 L HA 0.496 4.841 4.340 0.008 0.000 0.278 119 L C -0.069 176.804 176.870 0.006 0.000 1.005 119 L CA -0.658 54.103 54.840 -0.132 0.000 0.818 119 L CB 1.934 43.547 42.059 -0.744 0.000 1.259 119 L HN 0.618 nan 8.230 nan 0.000 0.418 120 T N -1.151 113.519 114.554 0.192 0.000 2.907 120 T HA 0.668 5.023 4.350 0.008 0.000 0.292 120 T C -0.868 174.017 174.700 0.308 0.000 1.043 120 T CA -0.830 61.410 62.100 0.232 0.000 1.003 120 T CB 1.951 70.902 68.868 0.138 0.000 1.084 120 T HN 0.668 nan 8.240 nan 0.000 0.483 121 C N 2.112 121.543 119.300 0.219 0.000 2.924 121 C HA 0.708 5.173 4.460 0.008 0.000 0.400 121 C C 1.273 176.291 174.990 0.046 0.000 1.032 121 C CA 1.023 60.098 59.018 0.094 0.000 1.236 121 C CB 0.055 27.779 27.740 -0.026 0.000 1.660 121 C HN 1.825 nan 8.230 nan 0.000 0.510 122 G N 6.068 114.882 108.800 0.024 0.000 2.602 122 G HA2 -0.282 3.682 3.960 0.008 0.000 0.310 122 G HA3 -0.282 3.682 3.960 0.008 0.000 0.310 122 G C 0.543 175.459 174.900 0.027 0.000 1.183 122 G CA 1.077 46.185 45.100 0.012 0.000 0.979 122 G HN 1.343 nan 8.290 nan 0.000 0.545 123 D N 0.984 121.400 120.400 0.027 0.000 2.368 123 D HA 0.169 4.814 4.640 0.008 0.000 0.218 123 D C 0.330 176.661 176.300 0.052 0.000 1.112 123 D CA 0.286 54.306 54.000 0.034 0.000 0.834 123 D CB 0.174 40.988 40.800 0.022 0.000 0.953 123 D HN 0.405 nan 8.370 nan 0.000 0.505 124 Q N 0.765 120.607 119.800 0.071 0.000 2.271 124 Q HA 0.468 4.813 4.340 0.008 0.000 0.258 124 Q C -0.504 175.584 176.000 0.146 0.000 0.936 124 Q CA -0.784 55.080 55.803 0.103 0.000 0.909 124 Q CB 2.838 31.639 28.738 0.106 0.000 1.253 124 Q HN -0.010 nan 8.270 nan 0.000 0.440 125 V N 1.667 121.658 119.914 0.129 0.000 2.487 125 V HA 0.385 4.510 4.120 0.008 0.000 0.298 125 V C -0.349 175.813 176.094 0.113 0.000 1.028 125 V CA -0.963 61.410 62.300 0.121 0.000 0.860 125 V CB 1.981 33.864 31.823 0.099 0.000 0.991 125 V HN 0.932 nan 8.190 nan 0.000 0.427 126 C N 6.854 126.202 119.300 0.080 0.000 2.382 126 C HA 0.800 5.264 4.460 0.008 0.000 0.327 126 C C -0.091 174.916 174.990 0.028 0.000 1.250 126 C CA -0.577 58.484 59.018 0.072 0.000 1.707 126 C CB 0.675 28.461 27.740 0.077 0.000 2.272 126 C HN 1.001 nan 8.230 nan 0.000 0.506 127 R N 4.240 124.759 120.500 0.032 0.000 2.534 127 R HA 0.576 4.921 4.340 0.008 0.000 0.301 127 R C -0.984 175.290 176.300 -0.043 0.000 0.961 127 R CA -0.382 55.731 56.100 0.021 0.000 0.871 127 R CB 1.853 32.194 30.300 0.068 0.000 1.170 127 R HN 0.762 nan 8.270 nan 0.000 0.446 128 Q N 1.278 121.027 119.800 -0.085 0.000 2.413 128 Q HA 0.615 4.960 4.340 0.008 0.000 0.276 128 Q C -1.135 174.716 176.000 -0.247 0.000 1.099 128 Q CA -1.139 54.548 55.803 -0.194 0.000 0.814 128 Q CB 3.340 31.995 28.738 -0.139 0.000 1.379 128 Q HN 0.242 nan 8.270 nan 0.000 0.436 129 V N 2.026 121.682 119.914 -0.429 0.000 2.638 129 V HA 0.576 4.701 4.120 0.008 0.000 0.306 129 V C -1.269 174.497 176.094 -0.547 0.000 1.052 129 V CA -0.660 61.346 62.300 -0.491 0.000 0.885 129 V CB 1.149 32.713 31.823 -0.432 0.000 0.999 129 V HN 0.577 nan 8.190 nan 0.000 0.424 130 F N 2.411 122.167 119.950 -0.322 0.000 2.577 130 F HA 0.732 5.264 4.527 0.009 0.000 0.318 130 F C -0.016 175.805 175.800 0.034 0.000 1.065 130 F CA -1.008 56.928 58.000 -0.106 0.000 0.929 130 F CB 2.156 41.126 39.000 -0.051 0.000 1.237 130 F HN 0.324 nan 8.300 nan 0.000 0.468 131 K N 2.030 122.600 120.400 0.283 0.000 2.182 131 K HA 0.331 4.655 4.320 0.008 0.000 0.262 131 K C -0.716 176.015 176.600 0.217 0.000 0.957 131 K CA -0.633 55.783 56.287 0.215 0.000 0.842 131 K CB 1.235 33.776 32.500 0.069 0.000 1.099 131 K HN 0.516 nan 8.250 nan 0.000 0.438 132 K N 3.666 124.067 120.400 0.002 0.000 2.322 132 K HA 0.068 4.393 4.320 0.008 0.000 0.283 132 K C -0.290 176.134 176.600 -0.293 0.000 1.042 132 K CA -0.104 55.852 56.287 -0.551 0.000 0.958 132 K CB 0.762 32.710 32.500 -0.920 0.000 0.984 132 K HN 0.617 nan 8.250 nan 0.000 0.473 133 K N 0.000 120.216 120.400 -0.307 0.000 2.780 133 K HA 0.000 4.325 4.320 0.008 0.000 0.191 133 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 133 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543