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 3dka_1_B DATA FIRST_RESID 5 DATA SEQUENCE NQIVSHFLSH RNVTNELAEK ISKDHYSYKP AETSXSAEEL VKHILTSFHL DATA SEQUENCE FANVIKEGNA SPFQNKQEET ETDLNVLAKT YTEKTVAILE QLTEEQLDRE DATA SEQUENCE IDLTXXXXXK VTGRALLQLA XEHEIHHKGN LFVYVREXGH TELPFYQQR 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.554 175.510 0.074 0.000 1.280 5 N CA 0.000 53.083 53.050 0.054 0.000 0.885 5 N CB 0.000 38.520 38.487 0.056 0.000 1.341 6 Q N 2.557 122.400 119.800 0.072 0.000 2.297 6 Q HA 0.133 4.473 4.340 -0.000 0.000 0.204 6 Q C 1.819 177.907 176.000 0.147 0.000 0.962 6 Q CA 1.254 57.111 55.803 0.090 0.000 0.879 6 Q CB -0.346 28.424 28.738 0.055 0.000 0.947 6 Q HN 0.762 nan 8.270 nan 0.000 0.462 7 I N -0.302 120.351 120.570 0.139 0.000 2.163 7 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 7 I C 2.328 178.580 176.117 0.224 0.000 1.081 7 I CA 1.070 62.480 61.300 0.185 0.000 1.353 7 I CB -0.148 37.930 38.000 0.131 0.000 1.054 7 I HN 0.275 nan 8.210 nan 0.000 0.407 8 V N -0.016 120.000 119.914 0.170 0.000 2.261 8 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 8 V C 2.628 178.855 176.094 0.223 0.000 1.047 8 V CA 2.308 64.723 62.300 0.192 0.000 1.015 8 V CB -0.570 31.330 31.823 0.128 0.000 0.642 8 V HN 0.464 nan 8.190 nan 0.000 0.446 9 S N -1.222 114.578 115.700 0.168 0.000 2.365 9 S HA -0.320 4.150 4.470 -0.000 0.000 0.225 9 S C 2.122 176.829 174.600 0.178 0.000 1.039 9 S CA 2.146 60.429 58.200 0.139 0.000 1.033 9 S CB -0.578 62.688 63.200 0.110 0.000 0.887 9 S HN 0.790 nan 8.310 nan 0.000 0.447 10 H N -1.149 117.999 119.070 0.129 0.000 2.389 10 H HA -0.115 4.441 4.556 -0.001 0.000 0.299 10 H C 2.088 177.554 175.328 0.229 0.000 1.081 10 H CA 1.626 57.770 56.048 0.159 0.000 1.345 10 H CB -0.307 29.562 29.762 0.179 0.000 1.393 10 H HN 0.580 nan 8.280 nan 0.000 0.520 11 F N 1.507 121.473 119.950 0.027 0.000 2.075 11 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 11 F C 2.219 177.967 175.800 -0.087 0.000 1.113 11 F CA 1.286 59.234 58.000 -0.087 0.000 1.218 11 F CB -0.733 38.189 39.000 -0.129 0.000 0.984 11 F HN 0.056 nan 8.300 nan 0.000 0.472 12 L N -0.471 120.609 121.223 -0.240 0.000 2.131 12 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 12 L C 2.766 179.485 176.870 -0.251 0.000 1.092 12 L CA 1.366 56.009 54.840 -0.328 0.000 0.759 12 L CB -1.097 40.910 42.059 -0.086 0.000 0.903 12 L HN 0.295 nan 8.230 nan 0.000 0.435 13 S N -0.922 114.680 115.700 -0.164 0.000 2.389 13 S HA -0.262 4.208 4.470 -0.000 0.000 0.231 13 S C 1.960 176.368 174.600 -0.319 0.000 1.052 13 S CA 1.583 59.662 58.200 -0.202 0.000 1.053 13 S CB -0.221 62.881 63.200 -0.163 0.000 0.886 13 S HN 0.490 nan 8.310 nan 0.000 0.456 14 H N -0.605 118.334 119.070 -0.219 0.000 2.406 14 H HA 0.208 4.764 4.556 -0.000 0.000 0.304 14 H C 2.441 177.611 175.328 -0.262 0.000 1.042 14 H CA 1.223 57.160 56.048 -0.185 0.000 1.360 14 H CB -0.387 29.276 29.762 -0.164 0.000 1.448 14 H HN 0.280 nan 8.280 nan 0.000 0.553 15 R N 1.814 122.078 120.500 -0.393 0.000 2.105 15 R HA -0.087 4.252 4.340 -0.000 0.000 0.239 15 R C 1.606 177.733 176.300 -0.289 0.000 1.135 15 R CA 1.180 56.987 56.100 -0.489 0.000 0.967 15 R CB -0.406 29.230 30.300 -1.107 0.000 0.861 15 R HN 0.202 nan 8.270 nan 0.000 0.442 16 N N -0.290 118.261 118.700 -0.248 0.000 2.223 16 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 16 N C 1.546 176.989 175.510 -0.112 0.000 1.016 16 N CA 1.523 54.483 53.050 -0.150 0.000 0.863 16 N CB -0.104 38.312 38.487 -0.118 0.000 0.983 16 N HN 0.122 nan 8.380 nan 0.000 0.429 17 V N 0.503 120.359 119.914 -0.097 0.000 2.488 17 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 17 V C 2.173 178.200 176.094 -0.113 0.000 1.046 17 V CA 1.479 63.741 62.300 -0.062 0.000 1.053 17 V CB -0.847 30.994 31.823 0.030 0.000 0.679 17 V HN 0.277 nan 8.190 nan 0.000 0.458 18 T N 0.686 115.177 114.554 -0.105 0.000 2.746 18 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 18 T C 1.863 176.480 174.700 -0.138 0.000 1.039 18 T CA 1.733 63.757 62.100 -0.126 0.000 1.142 18 T CB -0.349 68.457 68.868 -0.102 0.000 0.866 18 T HN 0.420 nan 8.240 nan 0.000 0.444 19 N N 0.880 119.508 118.700 -0.121 0.000 2.188 19 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 19 N C 1.849 177.299 175.510 -0.101 0.000 1.018 19 N CA 0.842 53.833 53.050 -0.098 0.000 0.858 19 N CB -0.305 38.133 38.487 -0.081 0.000 0.989 19 N HN 0.560 nan 8.380 nan 0.000 0.426 20 E N 0.616 120.750 120.200 -0.110 0.000 2.072 20 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 20 E C 1.878 178.383 176.600 -0.157 0.000 0.985 20 E CA 0.562 56.895 56.400 -0.111 0.000 0.801 20 E CB 0.021 29.664 29.700 -0.095 0.000 0.750 20 E HN 0.257 nan 8.360 nan 0.000 0.452 21 L N 0.195 121.292 121.223 -0.211 0.000 2.093 21 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 21 L C 2.597 179.341 176.870 -0.210 0.000 1.085 21 L CA 0.902 55.578 54.840 -0.274 0.000 0.755 21 L CB -0.382 41.445 42.059 -0.388 0.000 0.904 21 L HN 0.196 nan 8.230 nan 0.000 0.435 22 A N 0.407 123.129 122.820 -0.163 0.000 1.972 22 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 22 A C 2.160 179.696 177.584 -0.080 0.000 1.169 22 A CA 1.872 53.836 52.037 -0.122 0.000 0.635 22 A CB -0.444 18.489 19.000 -0.110 0.000 0.810 22 A HN 0.494 nan 8.150 nan 0.000 0.446 23 E N 0.661 120.810 120.200 -0.085 0.000 2.204 23 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 23 E C 1.560 178.115 176.600 -0.076 0.000 0.989 23 E CA 1.594 57.961 56.400 -0.055 0.000 0.824 23 E CB -0.280 29.386 29.700 -0.057 0.000 0.756 23 E HN 0.573 nan 8.360 nan 0.000 0.477 24 K N 0.143 120.436 120.400 -0.178 0.000 2.487 24 K HA 0.136 4.456 4.320 -0.000 0.000 0.192 24 K C -0.104 176.396 176.600 -0.165 0.000 1.027 24 K CA 0.114 56.184 56.287 -0.362 0.000 1.054 24 K CB 0.139 32.203 32.500 -0.727 0.000 0.824 24 K HN 0.272 nan 8.250 nan 0.000 0.510 25 I N 2.784 123.355 120.570 0.001 0.000 2.287 25 I HA -0.017 4.153 4.170 -0.000 0.000 0.290 25 I C 0.623 176.900 176.117 0.267 0.000 1.069 25 I CA -0.494 60.904 61.300 0.163 0.000 1.237 25 I CB 0.796 38.878 38.000 0.137 0.000 1.418 25 I HN 0.037 nan 8.210 nan 0.000 0.481 26 S N 5.433 121.299 115.700 0.276 0.000 2.576 26 S HA 0.123 4.593 4.470 -0.000 0.000 0.272 26 S C 1.037 175.688 174.600 0.085 0.000 1.352 26 S CA -0.412 57.879 58.200 0.151 0.000 1.021 26 S CB 1.045 64.292 63.200 0.079 0.000 0.887 26 S HN 0.601 nan 8.310 nan 0.000 0.542 27 K N 0.483 120.774 120.400 -0.181 0.000 2.280 27 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 27 K C 1.058 177.454 176.600 -0.339 0.000 1.047 27 K CA 1.242 57.152 56.287 -0.630 0.000 0.942 27 K CB -0.228 31.925 32.500 -0.578 0.000 0.739 27 K HN 0.615 nan 8.250 nan 0.000 0.457 28 D N 0.213 120.504 120.400 -0.181 0.000 2.269 28 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 28 D C 1.058 177.332 176.300 -0.043 0.000 0.963 28 D CA 1.101 55.011 54.000 -0.150 0.000 0.864 28 D CB 0.111 40.770 40.800 -0.235 0.000 0.936 28 D HN 0.421 nan 8.370 nan 0.000 0.505 29 H N -1.358 117.793 119.070 0.134 0.000 2.551 29 H HA 0.043 4.598 4.556 -0.000 0.000 0.271 29 H C 1.032 176.575 175.328 0.358 0.000 0.984 29 H CA -0.310 55.874 56.048 0.226 0.000 1.164 29 H CB 0.416 30.267 29.762 0.150 0.000 1.437 29 H HN 0.029 nan 8.280 nan 0.000 0.550 30 Y N 1.014 121.436 120.300 0.203 0.000 2.165 30 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 30 Y C 2.698 178.696 175.900 0.162 0.000 1.155 30 Y CA 1.528 59.717 58.100 0.148 0.000 1.164 30 Y CB -0.543 37.971 38.460 0.089 0.000 0.978 30 Y HN 0.266 nan 8.280 nan 0.000 0.513 31 S N -1.491 114.407 115.700 0.331 0.000 2.562 31 S HA -0.089 4.380 4.470 -0.000 0.000 0.221 31 S C 0.555 175.288 174.600 0.222 0.000 0.975 31 S CA -0.348 57.985 58.200 0.222 0.000 0.918 31 S CB -1.107 62.191 63.200 0.162 0.000 0.772 31 S HN 0.289 nan 8.310 nan 0.000 0.531 32 Y N 3.289 123.715 120.300 0.210 0.000 2.632 32 Y HA 0.290 4.840 4.550 -0.000 0.000 0.329 32 Y C 0.047 176.023 175.900 0.128 0.000 1.174 32 Y CA 0.096 58.299 58.100 0.173 0.000 1.469 32 Y CB 0.280 38.850 38.460 0.184 0.000 1.242 32 Y HN 0.105 nan 8.280 nan 0.000 0.540 33 K N 8.221 128.161 120.400 -0.766 0.000 2.463 33 K HA 0.252 4.572 4.320 -0.000 0.000 0.255 33 K C -2.140 173.897 176.600 -0.939 0.000 0.942 33 K CA -1.779 54.153 56.287 -0.590 0.000 0.814 33 K CB 1.963 34.307 32.500 -0.259 0.000 1.122 33 K HN 0.377 nan 8.250 nan 0.000 0.425 34 P HA -0.178 nan 4.420 nan 0.000 0.216 34 P C -0.421 176.705 177.300 -0.291 0.000 1.150 34 P CA 1.002 63.801 63.100 -0.502 0.000 0.837 34 P CB 0.371 31.795 31.700 -0.461 0.000 0.786 35 A N -1.658 121.019 122.820 -0.238 0.000 2.527 35 A HA 0.330 4.650 4.320 -0.000 0.000 0.293 35 A C 0.913 178.426 177.584 -0.119 0.000 1.117 35 A CA -0.549 51.404 52.037 -0.139 0.000 0.723 35 A CB 0.768 19.716 19.000 -0.086 0.000 1.313 35 A HN -0.137 nan 8.150 nan 0.000 0.411 36 E N -0.106 120.047 120.200 -0.080 0.000 2.160 36 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 36 E C 1.255 177.830 176.600 -0.042 0.000 0.991 36 E CA 1.863 58.228 56.400 -0.059 0.000 0.810 36 E CB -0.180 29.496 29.700 -0.040 0.000 0.742 36 E HN 0.820 nan 8.360 nan 0.000 0.466 37 T N -1.684 112.850 114.554 -0.033 0.000 3.188 37 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 37 T C 0.831 175.528 174.700 -0.004 0.000 1.077 37 T CA -0.344 61.746 62.100 -0.015 0.000 0.967 37 T CB 0.428 69.291 68.868 -0.009 0.000 1.006 37 T HN -0.179 nan 8.240 nan 0.000 0.552 41 A N 1.415 124.402 122.820 0.278 0.000 1.892 41 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 41 A C 2.021 179.554 177.584 -0.085 0.000 1.188 41 A CA 2.189 54.303 52.037 0.129 0.000 0.631 41 A CB -1.418 17.747 19.000 0.274 0.000 0.822 41 A HN 1.075 nan 8.150 nan 0.000 0.447 42 E N -0.359 119.793 120.200 -0.080 0.000 2.152 42 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 42 E C 1.696 178.211 176.600 -0.140 0.000 0.983 42 E CA 1.089 57.362 56.400 -0.212 0.000 0.818 42 E CB -0.415 29.101 29.700 -0.305 0.000 0.758 42 E HN 0.721 nan 8.360 nan 0.000 0.467 43 E N 0.569 120.725 120.200 -0.074 0.000 2.077 43 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 43 E C 2.037 178.579 176.600 -0.098 0.000 0.989 43 E CA 1.073 57.435 56.400 -0.064 0.000 0.800 43 E CB -0.111 29.569 29.700 -0.034 0.000 0.746 43 E HN 0.208 nan 8.360 nan 0.000 0.452 44 L N 0.669 121.800 121.223 -0.152 0.000 1.994 44 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 44 L C 2.212 178.961 176.870 -0.201 0.000 1.071 44 L CA 1.546 56.248 54.840 -0.230 0.000 0.745 44 L CB -0.619 41.169 42.059 -0.452 0.000 0.892 44 L HN -0.045 nan 8.230 nan 0.000 0.431 45 V N -0.065 119.723 119.914 -0.211 0.000 2.295 45 V HA -0.301 3.818 4.120 -0.000 0.000 0.246 45 V C 2.618 178.613 176.094 -0.164 0.000 1.049 45 V CA 2.127 64.314 62.300 -0.188 0.000 1.024 45 V CB -0.719 30.983 31.823 -0.202 0.000 0.648 45 V HN 0.458 nan 8.190 nan 0.000 0.447 46 K N -0.604 119.703 120.400 -0.154 0.000 2.063 46 K HA -0.250 4.069 4.320 -0.000 0.000 0.208 46 K C 2.219 178.724 176.600 -0.159 0.000 1.048 46 K CA 1.936 58.127 56.287 -0.160 0.000 0.928 46 K CB -0.373 32.060 32.500 -0.112 0.000 0.713 46 K HN 0.586 nan 8.250 nan 0.000 0.442 47 H N 1.099 120.056 119.070 -0.188 0.000 2.353 47 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 47 H C 1.765 177.022 175.328 -0.120 0.000 1.090 47 H CA 1.602 57.551 56.048 -0.166 0.000 1.327 47 H CB -0.137 29.498 29.762 -0.211 0.000 1.383 47 H HN 0.091 nan 8.280 nan 0.000 0.508 48 I N -0.154 120.267 120.570 -0.249 0.000 2.163 48 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 48 I C 2.280 178.349 176.117 -0.079 0.000 1.085 48 I CA 1.254 62.463 61.300 -0.153 0.000 1.347 48 I CB -0.267 37.685 38.000 -0.080 0.000 1.044 48 I HN 0.278 nan 8.210 nan 0.000 0.408 49 L N 0.056 121.178 121.223 -0.169 0.000 2.005 49 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 49 L C 2.873 179.518 176.870 -0.376 0.000 1.072 49 L CA 2.084 56.778 54.840 -0.243 0.000 0.744 49 L CB -1.108 40.705 42.059 -0.410 0.000 0.895 49 L HN 0.423 nan 8.230 nan 0.000 0.433 50 T N -3.260 110.998 114.554 -0.493 0.000 2.857 50 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 50 T C 2.062 176.693 174.700 -0.115 0.000 1.048 50 T CA 1.166 63.054 62.100 -0.352 0.000 1.139 50 T CB -0.473 68.244 68.868 -0.253 0.000 0.874 50 T HN 0.433 nan 8.240 nan 0.000 0.455 51 S N 0.958 116.547 115.700 -0.185 0.000 2.368 51 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 51 S C 1.790 176.354 174.600 -0.061 0.000 1.029 51 S CA 0.585 58.643 58.200 -0.236 0.000 0.988 51 S CB -1.119 61.876 63.200 -0.342 0.000 0.838 51 S HN 0.382 nan 8.310 nan 0.000 0.462 52 F N 2.679 122.684 119.950 0.092 0.000 2.186 52 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 52 F C 2.656 178.544 175.800 0.146 0.000 1.090 52 F CA 1.623 59.766 58.000 0.239 0.000 1.307 52 F CB -0.604 38.559 39.000 0.272 0.000 1.019 52 F HN 0.377 nan 8.300 nan 0.000 0.489 53 H N -0.474 118.766 119.070 0.283 0.000 2.387 53 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 53 H C 2.248 177.630 175.328 0.090 0.000 1.090 53 H CA 1.664 57.838 56.048 0.210 0.000 1.332 53 H CB -0.271 29.657 29.762 0.277 0.000 1.386 53 H HN 0.355 nan 8.280 nan 0.000 0.516 54 L N 0.549 121.761 121.223 -0.018 0.000 1.994 54 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 54 L C 2.158 178.920 176.870 -0.179 0.000 1.071 54 L CA 1.570 56.320 54.840 -0.150 0.000 0.745 54 L CB -1.194 40.753 42.059 -0.186 0.000 0.892 54 L HN 0.086 nan 8.230 nan 0.000 0.431 55 F N 0.247 120.136 119.950 -0.100 0.000 2.126 55 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 55 F C 2.586 178.270 175.800 -0.194 0.000 1.096 55 F CA 1.307 59.203 58.000 -0.175 0.000 1.255 55 F CB -1.571 37.239 39.000 -0.317 0.000 0.997 55 F HN 0.225 nan 8.300 nan 0.000 0.479 56 A N -0.001 122.832 122.820 0.021 0.000 1.908 56 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 56 A C 2.209 179.731 177.584 -0.103 0.000 1.181 56 A CA 1.986 54.010 52.037 -0.022 0.000 0.627 56 A CB -0.803 18.216 19.000 0.032 0.000 0.818 56 A HN 0.389 nan 8.150 nan 0.000 0.445 57 N N -0.095 118.491 118.700 -0.191 0.000 2.331 57 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 57 N C 1.714 177.119 175.510 -0.176 0.000 1.019 57 N CA 1.385 54.313 53.050 -0.202 0.000 0.881 57 N CB -0.159 38.169 38.487 -0.265 0.000 0.972 57 N HN 0.291 nan 8.380 nan 0.000 0.435 58 V N 1.743 121.550 119.914 -0.179 0.000 2.358 58 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 58 V C 2.273 178.306 176.094 -0.102 0.000 1.047 58 V CA 1.161 63.347 62.300 -0.189 0.000 1.035 58 V CB -0.324 31.401 31.823 -0.165 0.000 0.658 58 V HN 0.205 nan 8.190 nan 0.000 0.452 59 I N 0.063 120.596 120.570 -0.062 0.000 2.286 59 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 59 I C 2.561 178.647 176.117 -0.051 0.000 1.115 59 I CA 1.827 63.099 61.300 -0.047 0.000 1.392 59 I CB -0.425 37.552 38.000 -0.037 0.000 1.065 59 I HN 0.297 nan 8.210 nan 0.000 0.418 60 K N 0.988 121.350 120.400 -0.062 0.000 2.026 60 K HA -0.198 4.121 4.320 -0.000 0.000 0.208 60 K C 1.990 178.556 176.600 -0.058 0.000 1.048 60 K CA 1.472 57.725 56.287 -0.056 0.000 0.929 60 K CB 0.092 32.553 32.500 -0.066 0.000 0.713 60 K HN 0.169 nan 8.250 nan 0.000 0.439 61 E N -0.748 119.405 120.200 -0.078 0.000 2.170 61 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 61 E C 1.378 177.941 176.600 -0.062 0.000 0.981 61 E CA 1.067 57.423 56.400 -0.074 0.000 0.830 61 E CB 0.103 29.743 29.700 -0.100 0.000 0.775 61 E HN 0.633 nan 8.360 nan 0.000 0.470 62 G N 1.664 110.425 108.800 -0.065 0.000 2.159 62 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.256 62 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.256 62 G C 0.231 175.100 174.900 -0.053 0.000 0.977 62 G CA 0.467 45.538 45.100 -0.049 0.000 0.652 62 G HN 0.192 nan 8.290 nan 0.000 0.531 63 N N -0.775 117.875 118.700 -0.084 0.000 2.453 63 N HA 0.712 5.452 4.740 -0.000 0.000 0.290 63 N C 0.806 176.220 175.510 -0.160 0.000 1.250 63 N CA -0.025 52.972 53.050 -0.088 0.000 0.815 63 N CB 1.393 39.829 38.487 -0.084 0.000 1.381 63 N HN 0.403 nan 8.380 nan 0.000 0.510 64 A N -0.362 122.388 122.820 -0.117 0.000 2.278 64 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 64 A C 1.611 179.034 177.584 -0.270 0.000 1.213 64 A CA 0.471 52.393 52.037 -0.192 0.000 0.840 64 A CB -0.662 18.450 19.000 0.186 0.000 0.866 64 A HN 0.629 nan 8.150 nan 0.000 0.489 65 S N 0.815 116.399 115.700 -0.193 0.000 2.399 65 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 65 S C -0.584 173.912 174.600 -0.173 0.000 1.022 65 S CA 1.255 59.381 58.200 -0.124 0.000 0.983 65 S CB -1.503 61.649 63.200 -0.080 0.000 0.803 65 S HN 0.407 nan 8.310 nan 0.000 0.480 66 P HA 0.034 nan 4.420 nan 0.000 0.228 66 P C 0.593 177.777 177.300 -0.193 0.000 1.151 66 P CA 0.646 63.587 63.100 -0.265 0.000 0.770 66 P CB -0.295 31.205 31.700 -0.333 0.000 0.786 67 F N -0.623 119.307 119.950 -0.034 0.000 2.293 67 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 67 F C 2.201 177.990 175.800 -0.019 0.000 1.086 67 F CA 0.971 58.949 58.000 -0.035 0.000 1.375 67 F CB -1.424 37.554 39.000 -0.036 0.000 1.045 67 F HN -0.093 nan 8.300 nan 0.000 0.516 68 Q N 0.476 120.353 119.800 0.128 0.000 2.230 68 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 68 Q C 1.186 177.217 176.000 0.052 0.000 0.963 68 Q CA 0.931 56.780 55.803 0.077 0.000 0.866 68 Q CB -1.341 27.424 28.738 0.045 0.000 0.931 68 Q HN 0.518 nan 8.270 nan 0.000 0.452 69 N N 1.081 119.804 118.700 0.038 0.000 2.400 69 N HA 0.366 5.106 4.740 -0.000 0.000 0.278 69 N C -0.233 175.310 175.510 0.055 0.000 1.247 69 N CA 0.549 53.620 53.050 0.035 0.000 0.970 69 N CB -0.732 37.767 38.487 0.021 0.000 1.312 69 N HN 0.351 nan 8.380 nan 0.000 0.488 70 K N 1.047 121.476 120.400 0.050 0.000 2.171 70 K HA 0.590 4.910 4.320 -0.000 0.000 0.274 70 K C 0.545 177.176 176.600 0.052 0.000 1.110 70 K CA 0.129 56.447 56.287 0.052 0.000 0.952 70 K CB -0.605 31.919 32.500 0.040 0.000 1.309 70 K HN 1.202 nan 8.250 nan 0.000 0.414 71 Q N 1.306 121.148 119.800 0.070 0.000 2.406 71 Q HA 0.514 4.854 4.340 -0.000 0.000 0.242 71 Q C 0.369 176.410 176.000 0.069 0.000 1.036 71 Q CA -0.027 55.819 55.803 0.071 0.000 0.904 71 Q CB -0.292 28.508 28.738 0.103 0.000 1.244 71 Q HN 1.114 nan 8.270 nan 0.000 0.478 72 E N 2.279 122.507 120.200 0.048 0.000 1.858 72 E HA 0.375 4.724 4.350 -0.000 0.000 0.267 72 E C -0.243 176.382 176.600 0.041 0.000 1.215 72 E CA -0.337 56.089 56.400 0.043 0.000 0.952 72 E CB 0.286 30.004 29.700 0.031 0.000 1.058 72 E HN 0.741 nan 8.360 nan 0.000 0.407 73 E N 1.740 121.978 120.200 0.063 0.000 2.257 73 E HA 0.429 4.779 4.350 -0.000 0.000 0.278 73 E C 1.400 178.029 176.600 0.048 0.000 1.049 73 E CA 0.834 57.268 56.400 0.058 0.000 0.876 73 E CB 1.084 30.864 29.700 0.133 0.000 1.035 73 E HN 0.553 nan 8.360 nan 0.000 0.419 74 T N 2.719 117.289 114.554 0.027 0.000 3.043 74 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 74 T C 0.774 175.495 174.700 0.035 0.000 1.094 74 T CA 0.517 62.633 62.100 0.027 0.000 1.127 74 T CB -0.126 68.752 68.868 0.015 0.000 0.905 74 T HN 0.387 nan 8.240 nan 0.000 0.490 75 E N 1.972 122.193 120.200 0.035 0.000 2.373 75 E HA 0.271 4.620 4.350 -0.000 0.000 0.267 75 E C 1.186 177.825 176.600 0.065 0.000 1.032 75 E CA 0.645 57.071 56.400 0.044 0.000 0.889 75 E CB 1.050 30.770 29.700 0.034 0.000 0.984 75 E HN 0.335 nan 8.360 nan 0.000 0.425 76 T N -0.021 114.580 114.554 0.078 0.000 2.955 76 T HA 0.107 4.456 4.350 -0.000 0.000 0.251 76 T C 0.414 175.212 174.700 0.164 0.000 1.002 76 T CA -0.251 61.916 62.100 0.111 0.000 0.970 76 T CB -0.010 68.933 68.868 0.125 0.000 1.091 76 T HN 0.425 nan 8.240 nan 0.000 0.495 77 D N 1.822 122.309 120.400 0.145 0.000 2.382 77 D HA 0.090 4.729 4.640 -0.000 0.000 0.259 77 D C 1.216 177.582 176.300 0.111 0.000 1.224 77 D CA -0.059 54.049 54.000 0.179 0.000 0.894 77 D CB 0.747 41.617 40.800 0.116 0.000 1.127 77 D HN 0.208 nan 8.370 nan 0.000 0.487 78 L N 4.093 125.364 121.223 0.080 0.000 2.079 78 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 78 L C 2.035 178.903 176.870 -0.002 0.000 1.081 78 L CA 0.830 55.632 54.840 -0.064 0.000 0.752 78 L CB -0.330 41.580 42.059 -0.249 0.000 0.896 78 L HN 0.444 nan 8.230 nan 0.000 0.433 79 N N -0.439 118.285 118.700 0.040 0.000 2.188 79 N HA -0.119 4.620 4.740 -0.000 0.000 0.184 79 N C 1.833 177.360 175.510 0.029 0.000 1.018 79 N CA 1.127 54.194 53.050 0.027 0.000 0.858 79 N CB -0.267 38.241 38.487 0.036 0.000 0.989 79 N HN 0.156 nan 8.380 nan 0.000 0.426 80 V N 1.586 121.524 119.914 0.040 0.000 2.453 80 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 80 V C 2.423 178.542 176.094 0.042 0.000 1.048 80 V CA 0.935 63.254 62.300 0.032 0.000 1.049 80 V CB -0.483 31.359 31.823 0.031 0.000 0.672 80 V HN 0.181 nan 8.190 nan 0.000 0.457 81 L N 0.237 121.501 121.223 0.068 0.000 2.017 81 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 81 L C 2.770 179.750 176.870 0.185 0.000 1.073 81 L CA 1.688 56.618 54.840 0.149 0.000 0.745 81 L CB -0.773 41.368 42.059 0.138 0.000 0.894 81 L HN 0.361 nan 8.230 nan 0.000 0.432 82 A N -0.011 122.859 122.820 0.083 0.000 1.883 82 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 82 A C 2.383 180.009 177.584 0.071 0.000 1.186 82 A CA 2.169 54.242 52.037 0.059 0.000 0.624 82 A CB -0.493 18.506 19.000 -0.002 0.000 0.822 82 A HN 0.344 nan 8.150 nan 0.000 0.444 83 K N -1.150 119.276 120.400 0.044 0.000 2.002 83 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 83 K C 2.114 178.730 176.600 0.027 0.000 1.048 83 K CA 1.891 58.195 56.287 0.029 0.000 0.930 83 K CB -0.403 32.104 32.500 0.012 0.000 0.714 83 K HN 0.426 nan 8.250 nan 0.000 0.438 84 T N 0.099 114.654 114.554 0.003 0.000 2.684 84 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 84 T C 1.576 176.211 174.700 -0.109 0.000 1.036 84 T CA 1.589 63.642 62.100 -0.079 0.000 1.148 84 T CB -0.399 68.375 68.868 -0.157 0.000 0.863 84 T HN 0.264 nan 8.240 nan 0.000 0.436 85 Y N 1.416 121.683 120.300 -0.056 0.000 2.293 85 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 85 Y C 2.927 178.843 175.900 0.028 0.000 1.137 85 Y CA 0.910 58.965 58.100 -0.075 0.000 1.202 85 Y CB -0.743 37.678 38.460 -0.065 0.000 0.990 85 Y HN 0.186 nan 8.280 nan 0.000 0.537 86 T N -0.480 114.197 114.554 0.205 0.000 2.737 86 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 86 T C 1.656 176.459 174.700 0.171 0.000 1.038 86 T CA 1.620 63.851 62.100 0.218 0.000 1.144 86 T CB -0.183 68.763 68.868 0.130 0.000 0.866 86 T HN 0.390 nan 8.240 nan 0.000 0.434 87 E N 1.003 121.258 120.200 0.092 0.000 2.085 87 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 87 E C 2.321 178.955 176.600 0.056 0.000 0.994 87 E CA 1.051 57.486 56.400 0.058 0.000 0.801 87 E CB -0.079 29.632 29.700 0.018 0.000 0.743 87 E HN 0.417 nan 8.360 nan 0.000 0.453 88 K N -0.026 120.398 120.400 0.041 0.000 2.097 88 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 88 K C 2.223 178.933 176.600 0.183 0.000 1.049 88 K CA 1.522 57.856 56.287 0.078 0.000 0.933 88 K CB -0.026 32.452 32.500 -0.037 0.000 0.717 88 K HN 0.041 nan 8.250 nan 0.000 0.442 89 T N 0.651 115.325 114.554 0.200 0.000 2.812 89 T HA -0.067 4.283 4.350 -0.000 0.000 0.264 89 T C 1.988 176.645 174.700 -0.071 0.000 1.042 89 T CA 0.884 63.043 62.100 0.098 0.000 1.140 89 T CB -0.080 68.783 68.868 -0.008 0.000 0.870 89 T HN -0.077 nan 8.240 nan 0.000 0.445 90 V N 2.015 121.927 119.914 -0.004 0.000 2.287 90 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 90 V C 2.934 179.042 176.094 0.022 0.000 1.053 90 V CA 1.770 64.084 62.300 0.023 0.000 1.027 90 V CB -1.248 30.642 31.823 0.112 0.000 0.646 90 V HN 0.526 nan 8.190 nan 0.000 0.447 91 A N -0.218 122.623 122.820 0.036 0.000 1.940 91 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 91 A C 2.178 179.773 177.584 0.019 0.000 1.176 91 A CA 2.082 54.137 52.037 0.029 0.000 0.631 91 A CB -0.536 18.484 19.000 0.033 0.000 0.814 91 A HN 0.541 nan 8.150 nan 0.000 0.446 92 I N -0.538 120.041 120.570 0.015 0.000 2.193 92 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 92 I C 2.371 178.482 176.117 -0.009 0.000 1.084 92 I CA 0.993 62.291 61.300 -0.004 0.000 1.365 92 I CB -0.380 37.607 38.000 -0.022 0.000 1.064 92 I HN 0.277 nan 8.210 nan 0.000 0.410 93 L N 0.456 121.665 121.223 -0.023 0.000 2.042 93 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 93 L C 2.459 179.337 176.870 0.014 0.000 1.076 93 L CA 1.568 56.401 54.840 -0.012 0.000 0.749 93 L CB -0.731 41.293 42.059 -0.057 0.000 0.893 93 L HN 0.301 nan 8.230 nan 0.000 0.432 94 E N -0.391 119.820 120.200 0.018 0.000 2.219 94 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 94 E C 2.053 178.665 176.600 0.020 0.000 0.998 94 E CA 1.000 57.416 56.400 0.026 0.000 0.818 94 E CB 0.067 29.783 29.700 0.027 0.000 0.741 94 E HN 0.515 nan 8.360 nan 0.000 0.477 95 Q N -0.363 119.445 119.800 0.013 0.000 2.384 95 Q HA 0.128 4.468 4.340 -0.000 0.000 0.207 95 Q C 0.513 176.517 176.000 0.006 0.000 0.904 95 Q CA 0.054 55.862 55.803 0.009 0.000 0.933 95 Q CB 0.503 29.243 28.738 0.004 0.000 1.077 95 Q HN 0.303 nan 8.270 nan 0.000 0.522 96 L N 3.116 124.344 121.223 0.007 0.000 2.559 96 L HA 0.006 4.345 4.340 -0.000 0.000 0.274 96 L C 0.816 177.691 176.870 0.009 0.000 1.205 96 L CA 0.206 55.049 54.840 0.006 0.000 0.907 96 L CB 0.127 42.191 42.059 0.009 0.000 1.153 96 L HN 0.086 nan 8.230 nan 0.000 0.490 97 T N -1.198 113.358 114.554 0.004 0.000 2.918 97 T HA 0.188 4.538 4.350 -0.000 0.000 0.283 97 T C 0.963 175.666 174.700 0.005 0.000 1.001 97 T CA -0.952 61.151 62.100 0.005 0.000 1.041 97 T CB 1.735 70.604 68.868 0.002 0.000 1.028 97 T HN 0.491 nan 8.240 nan 0.000 0.511 98 E N 0.417 120.620 120.200 0.006 0.000 2.160 98 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 98 E C 1.816 178.417 176.600 0.002 0.000 0.991 98 E CA 1.187 57.590 56.400 0.005 0.000 0.810 98 E CB -0.107 29.597 29.700 0.006 0.000 0.742 98 E HN 0.932 nan 8.360 nan 0.000 0.466 99 E N 0.908 121.107 120.200 -0.000 0.000 2.051 99 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 99 E C 1.932 178.529 176.600 -0.005 0.000 0.991 99 E CA 1.053 57.451 56.400 -0.003 0.000 0.799 99 E CB 0.062 29.760 29.700 -0.003 0.000 0.748 99 E HN 0.290 nan 8.360 nan 0.000 0.449 100 Q N -0.008 119.788 119.800 -0.006 0.000 2.167 100 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 100 Q C 2.369 178.362 176.000 -0.010 0.000 0.970 100 Q CA 1.051 56.848 55.803 -0.010 0.000 0.855 100 Q CB 0.062 28.793 28.738 -0.012 0.000 0.911 100 Q HN 0.366 nan 8.270 nan 0.000 0.438 101 L N 0.205 121.425 121.223 -0.005 0.000 2.131 101 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 101 L C 1.576 178.442 176.870 -0.007 0.000 1.087 101 L CA 0.690 55.527 54.840 -0.005 0.000 0.767 101 L CB -0.118 41.943 42.059 0.003 0.000 0.917 101 L HN 0.125 nan 8.230 nan 0.000 0.441 102 D N 0.045 120.442 120.400 -0.005 0.000 2.194 102 D HA -0.050 4.590 4.640 -0.000 0.000 0.204 102 D C 1.009 177.305 176.300 -0.007 0.000 0.964 102 D CA 0.368 54.365 54.000 -0.005 0.000 0.846 102 D CB 0.027 40.825 40.800 -0.003 0.000 0.962 102 D HN 0.349 nan 8.370 nan 0.000 0.490 103 R N 1.323 121.818 120.500 -0.008 0.000 2.641 103 R HA 0.242 4.581 4.340 -0.000 0.000 0.269 103 R C 0.093 176.388 176.300 -0.010 0.000 1.074 103 R CA -0.331 55.764 56.100 -0.009 0.000 1.133 103 R CB 0.809 31.104 30.300 -0.010 0.000 1.029 103 R HN -0.181 nan 8.270 nan 0.000 0.488 104 E N 2.216 122.411 120.200 -0.008 0.000 2.289 104 E HA 0.149 4.499 4.350 -0.000 0.000 0.278 104 E C -0.625 175.971 176.600 -0.006 0.000 1.032 104 E CA -0.416 55.981 56.400 -0.006 0.000 0.854 104 E CB 0.750 30.448 29.700 -0.004 0.000 1.046 104 E HN 0.453 nan 8.360 nan 0.000 0.409 105 I N 3.830 124.397 120.570 -0.004 0.000 2.315 105 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 105 I C -0.114 176.011 176.117 0.013 0.000 1.006 105 I CA -0.615 60.684 61.300 -0.000 0.000 1.265 105 I CB 1.090 39.090 38.000 -0.000 0.000 1.387 105 I HN 0.462 nan 8.210 nan 0.000 0.475 106 D N 8.558 128.965 120.400 0.013 0.000 2.374 106 D HA 0.322 4.962 4.640 -0.000 0.000 0.240 106 D C -0.779 175.547 176.300 0.043 0.000 1.229 106 D CA 0.096 54.109 54.000 0.022 0.000 0.895 106 D CB 0.418 41.226 40.800 0.015 0.000 1.046 106 D HN 0.329 nan 8.370 nan 0.000 0.498 107 L N 3.185 124.443 121.223 0.058 0.000 2.346 107 L HA 0.366 4.706 4.340 -0.000 0.000 0.276 107 L C 1.357 178.267 176.870 0.067 0.000 1.006 107 L CA -1.053 53.845 54.840 0.097 0.000 0.817 107 L CB 1.773 43.917 42.059 0.140 0.000 1.272 107 L HN 0.357 nan 8.230 nan 0.000 0.421 115 V N 1.887 121.805 119.914 0.006 0.000 2.969 115 V HA 0.816 4.936 4.120 -0.000 0.000 0.304 115 V C 0.077 176.165 176.094 -0.011 0.000 1.192 115 V CA 0.364 62.661 62.300 -0.006 0.000 0.962 115 V CB 2.153 33.971 31.823 -0.008 0.000 1.045 115 V HN 1.671 nan 8.190 nan 0.000 0.428 116 T N 2.827 117.370 114.554 -0.018 0.000 2.899 116 T HA 0.399 4.749 4.350 -0.000 0.000 0.295 116 T C 1.459 176.142 174.700 -0.028 0.000 1.033 116 T CA 0.240 62.328 62.100 -0.019 0.000 1.084 116 T CB 1.336 70.194 68.868 -0.018 0.000 0.979 116 T HN 1.345 nan 8.240 nan 0.000 0.532 117 G N 0.935 109.720 108.800 -0.025 0.000 2.469 117 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 117 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 117 G C 1.547 176.424 174.900 -0.039 0.000 1.150 117 G CA 0.877 45.958 45.100 -0.031 0.000 0.763 117 G HN 0.834 nan 8.290 nan 0.000 0.561 118 R N 0.425 120.909 120.500 -0.027 0.000 2.073 118 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 118 R C 2.912 179.187 176.300 -0.040 0.000 1.134 118 R CA 1.523 57.610 56.100 -0.022 0.000 0.952 118 R CB -0.380 29.915 30.300 -0.010 0.000 0.850 118 R HN 0.311 nan 8.270 nan 0.000 0.433 119 A N 0.533 123.324 122.820 -0.048 0.000 1.969 119 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 119 A C 1.969 179.482 177.584 -0.119 0.000 1.169 119 A CA 0.896 52.894 52.037 -0.065 0.000 0.635 119 A CB -0.380 18.590 19.000 -0.051 0.000 0.810 119 A HN 0.359 nan 8.150 nan 0.000 0.445 120 L N -0.965 120.176 121.223 -0.136 0.000 2.217 120 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 120 L C 2.151 178.815 176.870 -0.343 0.000 1.107 120 L CA 1.275 55.968 54.840 -0.245 0.000 0.783 120 L CB -0.382 41.583 42.059 -0.157 0.000 0.919 120 L HN 0.385 nan 8.230 nan 0.000 0.442 121 L N -0.576 120.526 121.223 -0.202 0.000 2.056 121 L HA -0.212 4.127 4.340 -0.000 0.000 0.207 121 L C 2.525 179.312 176.870 -0.138 0.000 1.078 121 L CA 2.068 56.806 54.840 -0.170 0.000 0.749 121 L CB -0.716 41.323 42.059 -0.034 0.000 0.901 121 L HN 0.529 nan 8.230 nan 0.000 0.433 122 Q N -0.688 119.060 119.800 -0.088 0.000 2.124 122 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 122 Q C 2.351 178.287 176.000 -0.106 0.000 0.977 122 Q CA 2.116 57.897 55.803 -0.038 0.000 0.850 122 Q CB -0.339 28.388 28.738 -0.020 0.000 0.901 122 Q HN 0.639 nan 8.270 nan 0.000 0.429 123 L N 0.553 121.643 121.223 -0.222 0.000 2.046 123 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 123 L C 1.167 177.795 176.870 -0.404 0.000 1.077 123 L CA 0.767 55.426 54.840 -0.302 0.000 0.747 123 L CB -0.456 41.360 42.059 -0.406 0.000 0.896 123 L HN 0.335 nan 8.230 nan 0.000 0.432 127 H N 2.072 121.170 119.070 0.046 0.000 2.357 127 H HA -0.040 4.516 4.556 -0.001 0.000 0.301 127 H C 2.018 177.499 175.328 0.254 0.000 1.082 127 H CA 2.313 58.453 56.048 0.154 0.000 1.342 127 H CB 0.323 30.215 29.762 0.217 0.000 1.389 127 H HN 0.097 nan 8.280 nan 0.000 0.511 128 E N 0.303 120.679 120.200 0.293 0.000 2.038 128 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 128 E C 2.193 178.834 176.600 0.069 0.000 1.000 128 E CA 1.935 58.471 56.400 0.226 0.000 0.803 128 E CB -0.387 29.509 29.700 0.327 0.000 0.750 128 E HN 0.629 nan 8.360 nan 0.000 0.448 129 I N -0.115 120.447 120.570 -0.013 0.000 2.226 129 I HA -0.251 3.918 4.170 -0.000 0.000 0.245 129 I C 2.422 178.517 176.117 -0.036 0.000 1.100 129 I CA 1.466 62.716 61.300 -0.084 0.000 1.374 129 I CB -0.436 37.450 38.000 -0.190 0.000 1.057 129 I HN 0.300 nan 8.210 nan 0.000 0.413 130 H N 0.713 119.701 119.070 -0.137 0.000 2.265 130 H HA -0.243 4.312 4.556 -0.000 0.000 0.295 130 H C 2.310 177.516 175.328 -0.204 0.000 1.084 130 H CA 2.174 58.094 56.048 -0.214 0.000 1.261 130 H CB -0.164 29.394 29.762 -0.340 0.000 1.360 130 H HN 0.305 nan 8.280 nan 0.000 0.487 131 H N -0.075 118.861 119.070 -0.225 0.000 2.462 131 H HA -0.036 4.520 4.556 -0.000 0.000 0.292 131 H C 2.249 177.477 175.328 -0.165 0.000 1.049 131 H CA 1.315 57.208 56.048 -0.258 0.000 1.334 131 H CB -0.046 29.616 29.762 -0.167 0.000 1.404 131 H HN 0.442 nan 8.280 nan 0.000 0.544 132 K N 0.876 121.290 120.400 0.024 0.000 2.097 132 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 132 K C 2.375 179.071 176.600 0.160 0.000 1.050 132 K CA 1.135 57.465 56.287 0.071 0.000 0.938 132 K CB -0.183 32.393 32.500 0.128 0.000 0.718 132 K HN 0.205 nan 8.250 nan 0.000 0.442 133 G N 0.821 109.642 108.800 0.035 0.000 2.440 133 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 133 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 133 G C 1.040 175.953 174.900 0.022 0.000 1.154 133 G CA 1.250 46.344 45.100 -0.010 0.000 0.767 133 G HN 0.475 nan 8.290 nan 0.000 0.552 134 N N -0.026 118.632 118.700 -0.070 0.000 2.069 134 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 134 N C 2.027 177.642 175.510 0.175 0.000 1.031 134 N CA 0.931 54.011 53.050 0.050 0.000 0.852 134 N CB -0.197 38.300 38.487 0.017 0.000 1.018 134 N HN 0.207 nan 8.380 nan 0.000 0.423 135 L N 0.456 121.692 121.223 0.021 0.000 2.083 135 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 135 L C 1.624 178.529 176.870 0.058 0.000 1.083 135 L CA 1.434 56.234 54.840 -0.066 0.000 0.752 135 L CB -0.667 41.287 42.059 -0.174 0.000 0.899 135 L HN 0.081 nan 8.230 nan 0.000 0.433 136 F N -1.198 118.769 119.950 0.028 0.000 2.120 136 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 136 F C 2.340 178.184 175.800 0.073 0.000 1.095 136 F CA 1.941 59.962 58.000 0.035 0.000 1.249 136 F CB -0.584 38.419 39.000 0.004 0.000 0.995 136 F HN -0.081 nan 8.300 nan 0.000 0.480 137 V N -1.753 118.337 119.914 0.294 0.000 2.453 137 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 137 V C 1.920 178.130 176.094 0.194 0.000 1.048 137 V CA 1.401 63.822 62.300 0.202 0.000 1.049 137 V CB -0.965 30.945 31.823 0.145 0.000 0.672 137 V HN 0.227 nan 8.190 nan 0.000 0.457 138 Y N 0.554 120.900 120.300 0.077 0.000 2.053 138 Y HA -0.247 4.303 4.550 -0.001 0.000 0.277 138 Y C 2.582 178.464 175.900 -0.030 0.000 1.159 138 Y CA 2.029 60.181 58.100 0.088 0.000 1.125 138 Y CB -1.042 37.469 38.460 0.085 0.000 0.969 138 Y HN 0.021 nan 8.280 nan 0.000 0.492 139 V N -0.137 119.855 119.914 0.131 0.000 2.407 139 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 139 V C 2.366 178.489 176.094 0.049 0.000 1.055 139 V CA 2.055 64.367 62.300 0.020 0.000 1.049 139 V CB -0.627 31.145 31.823 -0.086 0.000 0.662 139 V HN 0.244 nan 8.190 nan 0.000 0.455 140 R N 0.738 121.281 120.500 0.071 0.000 2.081 140 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 140 R C 1.327 177.626 176.300 -0.001 0.000 1.131 140 R CA 1.212 57.355 56.100 0.071 0.000 0.960 140 R CB -0.225 30.138 30.300 0.105 0.000 0.856 140 R HN 0.654 nan 8.270 nan 0.000 0.436 144 H N 1.672 120.721 119.070 -0.036 0.000 2.620 144 H HA 0.388 4.943 4.556 -0.001 0.000 0.313 144 H C 1.071 176.403 175.328 0.006 0.000 1.075 144 H CA 0.983 57.024 56.048 -0.012 0.000 1.397 144 H CB 1.851 31.601 29.762 -0.021 0.000 1.446 144 H HN 0.226 nan 8.280 nan 0.000 0.493 145 T N -0.655 113.965 114.554 0.109 0.000 2.985 145 T HA 0.014 4.364 4.350 -0.000 0.000 0.254 145 T C 0.610 175.370 174.700 0.100 0.000 1.021 145 T CA -0.219 61.933 62.100 0.087 0.000 0.957 145 T CB 0.376 69.273 68.868 0.050 0.000 1.047 145 T HN 0.235 nan 8.240 nan 0.000 0.511 146 E N 1.509 121.773 120.200 0.108 0.000 2.167 146 E HA 0.534 4.883 4.350 -0.000 0.000 0.247 146 E C -1.076 175.585 176.600 0.102 0.000 0.961 146 E CA -0.405 56.053 56.400 0.097 0.000 0.797 146 E CB -0.023 29.723 29.700 0.076 0.000 1.182 146 E HN 0.544 nan 8.360 nan 0.000 0.437 147 L N 3.913 125.217 121.223 0.136 0.000 2.331 147 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 147 L C -1.668 175.329 176.870 0.211 0.000 1.022 147 L CA -2.163 52.769 54.840 0.153 0.000 0.812 147 L CB 1.108 43.311 42.059 0.240 0.000 1.257 147 L HN 0.368 nan 8.230 nan 0.000 0.435 148 P HA 0.024 nan 4.420 nan 0.000 0.271 148 P C -0.607 176.919 177.300 0.376 0.000 1.233 148 P CA -0.337 62.894 63.100 0.219 0.000 0.789 148 P CB 0.508 32.285 31.700 0.129 0.000 0.951 149 F N 1.799 121.826 119.950 0.128 0.000 2.553 149 F HA -0.006 4.520 4.527 -0.001 0.000 0.356 149 F C 1.718 177.591 175.800 0.122 0.000 1.142 149 F CA -0.341 57.698 58.000 0.065 0.000 1.322 149 F CB 0.217 39.175 39.000 -0.071 0.000 1.126 149 F HN 0.398 nan 8.300 nan 0.000 0.599 150 Y N 0.821 120.730 120.300 -0.651 0.000 2.574 150 Y HA 0.085 4.635 4.550 -0.000 0.000 0.294 150 Y C 0.453 176.257 175.900 -0.160 0.000 1.142 150 Y CA 0.467 58.392 58.100 -0.291 0.000 1.314 150 Y CB -0.577 37.529 38.460 -0.590 0.000 0.991 150 Y HN 0.582 nan 8.280 nan 0.000 0.555 151 Q N 1.157 120.579 119.800 -0.630 0.000 2.315 151 Q HA 0.272 4.612 4.340 -0.000 0.000 0.273 151 Q C -1.352 174.546 176.000 -0.170 0.000 1.053 151 Q CA -0.716 54.818 55.803 -0.448 0.000 0.817 151 Q CB 2.040 30.383 28.738 -0.659 0.000 1.326 151 Q HN 0.436 nan 8.270 nan 0.000 0.423 152 Q N 0.870 120.584 119.800 -0.144 0.000 2.354 152 Q HA 0.417 4.757 4.340 -0.000 0.000 0.244 152 Q C 0.376 176.337 176.000 -0.065 0.000 0.969 152 Q CA -0.017 55.749 55.803 -0.063 0.000 0.885 152 Q CB 0.734 29.434 28.738 -0.064 0.000 1.241 152 Q HN 0.676 nan 8.270 nan 0.000 0.461 153 R N 0.000 120.479 120.500 -0.034 0.000 2.786 153 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 153 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 153 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535