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 2j7a_1_C DATA FIRST_RESID 14 DATA SEQUENCE KLVLGGATLG VVALATVAFG MKYTDQRPFC TSCHIMNPVG VTHKLSGHAN DATA SEQUENCE ISCNDCHAPH NLLAKLPFKA IAGARDVYMN TLGHPGDLIL AGMETKEVVN DATA SEQUENCE ANCKACHTMT NVEVASMEAK KYCTDCHRNV QHMRMKPIST REVAD 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.599 176.600 -0.002 0.000 0.988 14 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 14 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 15 L N 1.656 122.878 121.223 -0.002 0.000 2.653 15 L HA 0.155 4.495 4.340 0.000 0.000 0.232 15 L C 1.197 178.066 176.870 -0.001 0.000 1.169 15 L CA 0.027 54.866 54.840 -0.001 0.000 0.951 15 L CB 0.690 42.748 42.059 -0.001 0.000 1.181 15 L HN -0.029 nan 8.230 nan 0.000 0.460 16 V N -0.839 119.074 119.914 -0.001 0.000 2.908 16 V HA -0.017 4.103 4.120 0.000 0.000 0.240 16 V C 1.923 178.016 176.094 -0.002 0.000 1.117 16 V CA 0.451 62.750 62.300 -0.001 0.000 1.133 16 V CB 0.525 32.348 31.823 -0.001 0.000 0.857 16 V HN 0.314 nan 8.190 nan 0.000 0.478 17 L N 0.671 121.893 121.223 -0.002 0.000 2.456 17 L HA 0.019 4.359 4.340 0.000 0.000 0.224 17 L C 2.136 179.004 176.870 -0.003 0.000 1.148 17 L CA 1.350 56.188 54.840 -0.003 0.000 0.825 17 L CB -0.465 41.592 42.059 -0.003 0.000 0.937 17 L HN 0.486 nan 8.230 nan 0.000 0.450 18 G N -1.347 107.451 108.800 -0.003 0.000 2.833 18 G HA2 0.019 3.979 3.960 0.000 0.000 0.210 18 G HA3 0.019 3.979 3.960 0.000 0.000 0.210 18 G C 1.428 176.326 174.900 -0.003 0.000 1.139 18 G CA 0.547 45.645 45.100 -0.003 0.000 0.771 18 G HN 0.407 nan 8.290 nan 0.000 0.535 19 G N 0.630 109.429 108.800 -0.002 0.000 2.662 19 G HA2 0.281 4.241 3.960 0.000 0.000 0.212 19 G HA3 0.281 4.241 3.960 0.000 0.000 0.212 19 G C 1.720 176.620 174.900 -0.001 0.000 1.141 19 G CA 1.158 46.257 45.100 -0.002 0.000 0.797 19 G HN 0.461 nan 8.290 nan 0.000 0.531 20 A N -0.090 122.729 122.820 -0.002 0.000 2.067 20 A HA 0.139 4.459 4.320 0.000 0.000 0.217 20 A C 2.250 179.833 177.584 -0.002 0.000 1.156 20 A CA 1.955 53.991 52.037 -0.001 0.000 0.683 20 A CB -0.456 18.543 19.000 -0.001 0.000 0.808 20 A HN 0.256 nan 8.150 nan 0.000 0.455 21 T N -0.989 113.563 114.554 -0.004 0.000 3.088 21 T HA 0.119 4.469 4.350 0.000 0.000 0.259 21 T C 1.593 176.289 174.700 -0.006 0.000 1.122 21 T CA 0.901 62.998 62.100 -0.006 0.000 1.095 21 T CB -0.393 68.471 68.868 -0.007 0.000 0.930 21 T HN 0.392 nan 8.240 nan 0.000 0.508 22 L N -0.081 121.139 121.223 -0.004 0.000 2.127 22 L HA 0.286 4.626 4.340 0.000 0.000 0.203 22 L C 2.599 179.468 176.870 -0.001 0.000 1.080 22 L CA 1.269 56.107 54.840 -0.003 0.000 0.768 22 L CB -0.525 41.533 42.059 -0.002 0.000 0.924 22 L HN 0.333 nan 8.230 nan 0.000 0.444 23 G N -0.771 108.029 108.800 -0.000 0.000 2.422 23 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 23 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 23 G C 1.335 176.237 174.900 0.003 0.000 1.140 23 G CA 0.968 46.069 45.100 0.002 0.000 0.775 23 G HN 0.409 nan 8.290 nan 0.000 0.545 24 V N -2.017 117.898 119.914 0.000 0.000 3.633 24 V HA 0.333 4.453 4.120 0.000 0.000 0.283 24 V C 1.647 177.739 176.094 -0.003 0.000 1.305 24 V CA 0.438 62.738 62.300 0.000 0.000 1.153 24 V CB 0.436 32.258 31.823 -0.001 0.000 0.950 24 V HN 0.065 nan 8.190 nan 0.000 0.432 25 V N -0.081 119.831 119.914 -0.004 0.000 3.572 25 V HA 0.417 4.537 4.120 0.000 0.000 0.260 25 V C 2.562 178.655 176.094 -0.002 0.000 1.324 25 V CA 1.104 63.398 62.300 -0.009 0.000 1.068 25 V CB 0.595 32.409 31.823 -0.016 0.000 0.837 25 V HN 0.522 nan 8.190 nan 0.000 0.450 26 A N -0.480 122.342 122.820 0.003 0.000 2.123 26 A HA 0.076 4.396 4.320 0.000 0.000 0.214 26 A C 1.906 179.500 177.584 0.015 0.000 1.152 26 A CA 1.109 53.151 52.037 0.008 0.000 0.728 26 A CB -0.060 18.943 19.000 0.006 0.000 0.814 26 A HN 0.409 nan 8.150 nan 0.000 0.464 27 L N -1.374 119.858 121.223 0.015 0.000 2.357 27 L HA 0.323 4.663 4.340 0.000 0.000 0.211 27 L C 2.480 179.370 176.870 0.033 0.000 1.075 27 L CA 1.394 56.247 54.840 0.021 0.000 0.830 27 L CB -0.256 41.813 42.059 0.016 0.000 0.996 27 L HN 0.255 nan 8.230 nan 0.000 0.467 28 A N -1.503 121.334 122.820 0.028 0.000 2.015 28 A HA -0.106 4.214 4.320 0.000 0.000 0.219 28 A C 2.134 179.759 177.584 0.067 0.000 1.163 28 A CA 2.013 54.073 52.037 0.038 0.000 0.646 28 A CB -0.780 18.225 19.000 0.009 0.000 0.806 28 A HN 0.444 nan 8.150 nan 0.000 0.448 29 T N -0.843 113.742 114.554 0.053 0.000 2.852 29 T HA -0.032 4.318 4.350 0.000 0.000 0.256 29 T C 1.865 176.635 174.700 0.116 0.000 1.038 29 T CA 1.272 63.422 62.100 0.083 0.000 1.141 29 T CB -0.271 68.618 68.868 0.036 0.000 0.869 29 T HN 0.120 nan 8.240 nan 0.000 0.439 30 V N 1.953 121.907 119.914 0.067 0.000 2.407 30 V HA -0.144 3.976 4.120 0.000 0.000 0.248 30 V C 2.881 179.006 176.094 0.051 0.000 1.055 30 V CA 1.685 64.013 62.300 0.048 0.000 1.049 30 V CB -1.136 30.704 31.823 0.028 0.000 0.662 30 V HN 0.515 nan 8.190 nan 0.000 0.455 31 A N -0.395 122.466 122.820 0.068 0.000 1.898 31 A HA -0.223 4.097 4.320 0.000 0.000 0.216 31 A C 2.117 179.756 177.584 0.092 0.000 1.181 31 A CA 1.986 54.062 52.037 0.065 0.000 0.620 31 A CB -0.666 18.373 19.000 0.066 0.000 0.819 31 A HN 0.564 nan 8.150 nan 0.000 0.442 32 F N 1.022 120.971 119.950 -0.001 0.000 2.146 32 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 32 F C 2.207 178.019 175.800 0.019 0.000 1.096 32 F CA 1.550 59.556 58.000 0.010 0.000 1.275 32 F CB -0.536 38.461 39.000 -0.005 0.000 1.008 32 F HN 0.186 nan 8.300 nan 0.000 0.480 33 G N 0.410 109.211 108.800 0.002 0.000 2.422 33 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 33 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 33 G C 1.667 176.471 174.900 -0.161 0.000 1.140 33 G CA 0.705 45.740 45.100 -0.109 0.000 0.775 33 G HN 0.375 nan 8.290 nan 0.000 0.545 34 M N -0.346 119.190 119.600 -0.106 0.000 2.132 34 M HA 0.021 4.501 4.480 0.000 0.000 0.263 34 M C 2.516 178.735 176.300 -0.135 0.000 1.065 34 M CA 1.296 56.533 55.300 -0.104 0.000 1.122 34 M CB -0.056 32.516 32.600 -0.047 0.000 1.365 34 M HN 0.181 nan 8.290 nan 0.000 0.411 35 K N -0.189 120.123 120.400 -0.146 0.000 2.103 35 K HA -0.163 4.157 4.320 0.000 0.000 0.204 35 K C 1.669 178.143 176.600 -0.211 0.000 1.052 35 K CA 1.430 57.626 56.287 -0.151 0.000 0.945 35 K CB -0.657 31.774 32.500 -0.115 0.000 0.722 35 K HN 0.257 nan 8.250 nan 0.000 0.443 36 Y N 0.951 120.965 120.300 -0.476 0.000 2.128 36 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 36 Y C 1.794 177.469 175.900 -0.374 0.000 1.154 36 Y CA 2.279 60.103 58.100 -0.459 0.000 1.149 36 Y CB -0.277 37.805 38.460 -0.631 0.000 0.976 36 Y HN 0.282 nan 8.280 nan 0.000 0.505 37 T N -3.101 111.191 114.554 -0.436 0.000 3.252 37 T HA 0.008 4.358 4.350 0.000 0.000 0.250 37 T C 0.759 175.258 174.700 -0.336 0.000 1.123 37 T CA 0.677 62.226 62.100 -0.918 0.000 1.006 37 T CB -0.255 67.855 68.868 -1.264 0.000 0.992 37 T HN 0.205 nan 8.240 nan 0.000 0.547 38 D N 0.845 121.142 120.400 -0.173 0.000 2.360 38 D HA 0.184 4.824 4.640 0.000 0.000 0.210 38 D C 0.709 177.009 176.300 -0.001 0.000 1.047 38 D CA 0.312 54.288 54.000 -0.040 0.000 0.854 38 D CB 0.390 41.161 40.800 -0.050 0.000 0.936 38 D HN 0.591 nan 8.370 nan 0.000 0.514 39 Q N -0.291 119.486 119.800 -0.040 0.000 2.297 39 Q HA 0.379 4.720 4.340 0.000 0.000 0.269 39 Q C 0.969 176.974 176.000 0.008 0.000 1.051 39 Q CA -0.745 55.032 55.803 -0.044 0.000 0.869 39 Q CB 2.441 31.086 28.738 -0.156 0.000 1.346 39 Q HN -0.177 nan 8.270 nan 0.000 0.457 40 R N 0.968 121.489 120.500 0.034 0.000 2.091 40 R HA -0.137 4.203 4.340 0.000 0.000 0.238 40 R C -0.977 175.330 176.300 0.012 0.000 1.136 40 R CA 1.858 57.997 56.100 0.066 0.000 0.959 40 R CB -0.910 29.487 30.300 0.161 0.000 0.856 40 R HN 0.452 nan 8.270 nan 0.000 0.437 41 P HA -0.132 nan 4.420 nan 0.000 0.218 41 P C 0.940 178.232 177.300 -0.014 0.000 1.149 41 P CA 0.996 64.082 63.100 -0.023 0.000 0.817 41 P CB -0.191 31.487 31.700 -0.038 0.000 0.785 42 F N 0.078 119.917 119.950 -0.186 0.000 2.128 42 F HA -0.175 4.352 4.527 0.000 0.000 0.295 42 F C 1.975 177.742 175.800 -0.055 0.000 1.100 42 F CA 1.388 59.325 58.000 -0.105 0.000 1.260 42 F CB -0.973 37.931 39.000 -0.159 0.000 1.009 42 F HN -0.110 nan 8.300 nan 0.000 0.476 43 C N 0.462 119.652 119.300 -0.183 0.000 2.429 43 C HA -0.164 4.296 4.460 0.000 0.000 0.277 43 C C 2.653 177.491 174.990 -0.254 0.000 1.262 43 C CA 1.817 60.679 59.018 -0.261 0.000 1.733 43 C CB -1.702 25.997 27.740 -0.070 0.000 2.010 43 C HN 0.693 nan 8.230 nan 0.000 0.483 44 T N -0.508 113.957 114.554 -0.149 0.000 3.169 44 T HA 0.003 4.353 4.350 0.000 0.000 0.250 44 T C 1.417 176.055 174.700 -0.105 0.000 1.111 44 T CA 1.006 63.043 62.100 -0.105 0.000 1.010 44 T CB -0.411 68.435 68.868 -0.036 0.000 0.984 44 T HN 0.631 nan 8.240 nan 0.000 0.537 45 S N -0.035 115.565 115.700 -0.166 0.000 2.447 45 S HA 0.017 4.487 4.470 0.000 0.000 0.233 45 S C 0.925 175.453 174.600 -0.121 0.000 1.006 45 S CA -0.326 57.798 58.200 -0.127 0.000 0.957 45 S CB -1.023 62.081 63.200 -0.161 0.000 0.773 45 S HN 0.620 nan 8.310 nan 0.000 0.507 46 C N 4.051 123.242 119.300 -0.181 0.000 2.325 46 C HA 0.411 4.871 4.460 0.000 0.000 0.347 46 C C 1.962 176.850 174.990 -0.172 0.000 1.263 46 C CA -0.688 58.214 59.018 -0.194 0.000 1.806 46 C CB -0.169 27.420 27.740 -0.251 0.000 2.405 46 C HN 0.662 nan 8.230 nan 0.000 0.537 47 H N 1.894 120.917 119.070 -0.080 0.000 2.489 47 H HA -0.098 4.458 4.556 0.000 0.000 0.293 47 H C 1.856 177.142 175.328 -0.071 0.000 1.066 47 H CA 1.482 57.491 56.048 -0.065 0.000 1.305 47 H CB -0.068 29.664 29.762 -0.051 0.000 1.386 47 H HN 0.756 nan 8.280 nan 0.000 0.551 48 I N 0.690 121.022 120.570 -0.397 0.000 2.567 48 I HA -0.206 3.964 4.170 0.000 0.000 0.257 48 I C 1.429 177.454 176.117 -0.153 0.000 1.184 48 I CA 0.800 61.959 61.300 -0.235 0.000 1.451 48 I CB 0.012 37.834 38.000 -0.298 0.000 1.089 48 I HN 0.139 nan 8.210 nan 0.000 0.441 49 M N 0.853 120.358 119.600 -0.158 0.000 2.561 49 M HA 0.056 4.536 4.480 0.000 0.000 0.238 49 M C 1.115 177.361 176.300 -0.089 0.000 1.131 49 M CA 0.447 55.663 55.300 -0.140 0.000 1.046 49 M CB -1.163 31.339 32.600 -0.164 0.000 1.532 49 M HN 0.411 nan 8.290 nan 0.000 0.497 50 N N -0.085 118.587 118.700 -0.047 0.000 2.422 50 N HA 0.020 4.760 4.740 0.000 0.000 0.181 50 N C -1.551 173.958 175.510 -0.002 0.000 1.080 50 N CA -0.151 52.891 53.050 -0.013 0.000 0.893 50 N CB -1.554 36.939 38.487 0.009 0.000 0.973 50 N HN 0.136 nan 8.380 nan 0.000 0.456 51 P HA -0.119 nan 4.420 nan 0.000 0.216 51 P C 1.833 179.129 177.300 -0.007 0.000 1.153 51 P CA 1.345 64.441 63.100 -0.007 0.000 0.848 51 P CB -0.033 31.652 31.700 -0.025 0.000 0.787 52 V N -2.621 117.234 119.914 -0.099 0.000 2.490 52 V HA -0.088 4.032 4.120 0.000 0.000 0.250 52 V C 2.250 178.399 176.094 0.091 0.000 1.061 52 V CA 2.239 64.432 62.300 -0.179 0.000 1.064 52 V CB -2.184 29.303 31.823 -0.560 0.000 0.670 52 V HN 0.096 nan 8.190 nan 0.000 0.461 53 G N 0.332 109.166 108.800 0.058 0.000 2.404 53 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 53 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 53 G C 1.552 176.538 174.900 0.142 0.000 1.174 53 G CA 1.257 46.429 45.100 0.120 0.000 0.780 53 G HN 0.432 nan 8.290 nan 0.000 0.537 54 V N 1.857 121.828 119.914 0.095 0.000 2.255 54 V HA -0.224 3.896 4.120 0.000 0.000 0.247 54 V C 3.388 179.547 176.094 0.110 0.000 1.051 54 V CA 2.600 64.948 62.300 0.080 0.000 1.018 54 V CB -1.238 30.617 31.823 0.054 0.000 0.641 54 V HN 0.656 nan 8.190 nan 0.000 0.445 55 T N -1.854 112.793 114.554 0.156 0.000 2.833 55 T HA -0.308 4.042 4.350 0.000 0.000 0.269 55 T C 1.828 176.661 174.700 0.221 0.000 1.054 55 T CA 1.954 64.166 62.100 0.188 0.000 1.135 55 T CB -0.578 68.434 68.868 0.241 0.000 0.869 55 T HN 0.615 nan 8.240 nan 0.000 0.466 56 H N 1.696 120.872 119.070 0.175 0.000 2.293 56 H HA 0.127 4.683 4.556 0.000 0.000 0.300 56 H C 2.331 177.707 175.328 0.080 0.000 1.082 56 H CA 2.015 58.137 56.048 0.123 0.000 1.308 56 H CB -0.357 29.503 29.762 0.165 0.000 1.375 56 H HN 0.393 nan 8.280 nan 0.000 0.495 57 K N -0.570 119.810 120.400 -0.033 0.000 2.209 57 K HA -0.076 4.244 4.320 0.000 0.000 0.204 57 K C 1.409 177.970 176.600 -0.065 0.000 1.048 57 K CA 0.804 57.026 56.287 -0.107 0.000 0.940 57 K CB 0.048 32.533 32.500 -0.025 0.000 0.729 57 K HN 0.200 nan 8.250 nan 0.000 0.451 58 L N 0.567 121.782 121.223 -0.012 0.000 2.509 58 L HA 0.039 4.379 4.340 0.000 0.000 0.222 58 L C 0.999 177.860 176.870 -0.014 0.000 1.123 58 L CA 0.647 55.485 54.840 -0.004 0.000 0.856 58 L CB -0.107 41.965 42.059 0.022 0.000 0.985 58 L HN 0.101 nan 8.230 nan 0.000 0.456 59 S N -2.143 113.547 115.700 -0.018 0.000 2.730 59 S HA 0.470 4.940 4.470 0.000 0.000 0.284 59 S C 1.409 175.970 174.600 -0.065 0.000 1.153 59 S CA -0.154 58.038 58.200 -0.013 0.000 0.995 59 S CB 1.105 64.335 63.200 0.051 0.000 1.058 59 S HN 0.136 nan 8.310 nan 0.000 0.552 60 G N -0.708 108.023 108.800 -0.114 0.000 2.498 60 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 60 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 60 G C 0.762 175.486 174.900 -0.294 0.000 1.119 60 G CA 0.556 45.524 45.100 -0.220 0.000 0.766 60 G HN 0.912 nan 8.290 nan 0.000 0.552 61 H N -0.356 118.714 119.070 -0.001 0.000 2.529 61 H HA 0.472 5.028 4.556 0.000 0.000 0.277 61 H C 2.419 177.707 175.328 -0.068 0.000 1.004 61 H CA 0.120 56.191 56.048 0.038 0.000 1.167 61 H CB 0.516 30.351 29.762 0.122 0.000 1.445 61 H HN 0.318 nan 8.280 nan 0.000 0.554 62 A N 1.308 124.028 122.820 -0.167 0.000 1.971 62 A HA -0.270 4.050 4.320 0.000 0.000 0.222 62 A C 1.735 179.157 177.584 -0.269 0.000 1.182 62 A CA 1.990 53.777 52.037 -0.416 0.000 0.649 62 A CB -0.187 18.678 19.000 -0.224 0.000 0.818 62 A HN 0.373 nan 8.150 nan 0.000 0.458 63 N N -0.531 118.122 118.700 -0.079 0.000 2.268 63 N HA 0.216 4.956 4.740 0.000 0.000 0.204 63 N C 0.147 175.689 175.510 0.053 0.000 1.124 63 N CA 0.323 53.365 53.050 -0.012 0.000 0.838 63 N CB -0.031 38.448 38.487 -0.012 0.000 0.994 63 N HN 0.802 nan 8.380 nan 0.000 0.489 64 I N -1.947 118.700 120.570 0.128 0.000 2.607 64 I HA 0.522 4.692 4.170 0.000 0.000 0.305 64 I C 0.561 176.821 176.117 0.239 0.000 0.995 64 I CA -1.004 60.388 61.300 0.153 0.000 1.148 64 I CB 1.719 39.813 38.000 0.156 0.000 1.323 64 I HN -0.139 nan 8.210 nan 0.000 0.461 65 S N 3.110 118.892 115.700 0.137 0.000 2.614 65 S HA 0.170 4.640 4.470 0.000 0.000 0.265 65 S C 1.123 175.751 174.600 0.046 0.000 1.303 65 S CA -0.556 57.715 58.200 0.119 0.000 1.000 65 S CB 1.132 64.356 63.200 0.040 0.000 0.935 65 S HN 0.897 nan 8.310 nan 0.000 0.551 66 C N 1.246 120.530 119.300 -0.026 0.000 2.398 66 C HA -0.083 4.377 4.460 0.000 0.000 0.276 66 C C 2.513 177.560 174.990 0.095 0.000 1.222 66 C CA 0.892 59.886 59.018 -0.040 0.000 1.746 66 C CB -1.752 25.978 27.740 -0.016 0.000 2.039 66 C HN 0.888 nan 8.230 nan 0.000 0.470 67 N N 0.853 119.604 118.700 0.085 0.000 2.515 67 N HA -0.047 4.693 4.740 0.000 0.000 0.185 67 N C 0.981 176.538 175.510 0.078 0.000 1.109 67 N CA 0.644 53.754 53.050 0.100 0.000 0.903 67 N CB -0.525 38.016 38.487 0.090 0.000 0.969 67 N HN 0.527 nan 8.380 nan 0.000 0.450 68 D N -0.615 119.822 120.400 0.060 0.000 2.218 68 D HA -0.051 4.589 4.640 0.000 0.000 0.204 68 D C 1.443 177.811 176.300 0.113 0.000 0.976 68 D CA 0.689 54.758 54.000 0.116 0.000 0.853 68 D CB 0.123 40.949 40.800 0.043 0.000 0.939 68 D HN 0.268 nan 8.370 nan 0.000 0.481 69 C N -0.840 118.426 119.300 -0.057 0.000 2.487 69 C HA 0.083 4.543 4.460 0.000 0.000 0.311 69 C C 2.230 177.031 174.990 -0.314 0.000 1.367 69 C CA -0.166 58.707 59.018 -0.242 0.000 1.865 69 C CB -0.480 27.019 27.740 -0.401 0.000 2.277 69 C HN 0.417 nan 8.230 nan 0.000 0.521 70 H N 0.557 119.592 119.070 -0.059 0.000 2.548 70 H HA 0.348 4.904 4.556 0.000 0.000 0.268 70 H C 0.783 176.043 175.328 -0.114 0.000 0.975 70 H CA 1.134 57.163 56.048 -0.032 0.000 1.195 70 H CB 0.151 29.939 29.762 0.044 0.000 1.397 70 H HN 0.472 nan 8.280 nan 0.000 0.572 71 A N 0.988 123.729 122.820 -0.132 0.000 2.469 71 A HA 0.541 4.861 4.320 0.000 0.000 0.299 71 A C -2.621 174.734 177.584 -0.381 0.000 1.098 71 A CA -1.764 50.005 52.037 -0.446 0.000 0.737 71 A CB 1.389 20.327 19.000 -0.102 0.000 1.312 71 A HN -0.151 nan 8.150 nan 0.000 0.414 72 P HA 0.143 nan 4.420 nan 0.000 0.266 72 P C 0.143 177.412 177.300 -0.051 0.000 1.195 72 P CA 0.396 63.332 63.100 -0.273 0.000 0.768 72 P CB 0.202 31.764 31.700 -0.230 0.000 0.838 73 H N 0.130 119.131 119.070 -0.116 0.000 2.403 73 H HA -0.041 4.515 4.556 0.000 0.000 0.298 73 H C 1.091 176.385 175.328 -0.057 0.000 1.059 73 H CA -0.049 55.951 56.048 -0.079 0.000 1.363 73 H CB 0.202 29.921 29.762 -0.071 0.000 1.410 73 H HN 0.461 nan 8.280 nan 0.000 0.528 74 N N 1.668 120.408 118.700 0.067 0.000 2.411 74 N HA -0.102 4.639 4.740 0.000 0.000 0.265 74 N C 0.899 176.421 175.510 0.020 0.000 1.266 74 N CA 0.003 53.069 53.050 0.028 0.000 0.889 74 N CB 1.058 39.548 38.487 0.005 0.000 1.069 74 N HN 0.217 nan 8.380 nan 0.000 0.476 75 L N 4.906 126.141 121.223 0.020 0.000 2.141 75 L HA -0.073 4.267 4.340 0.000 0.000 0.209 75 L C 2.114 178.998 176.870 0.023 0.000 1.094 75 L CA 1.156 56.008 54.840 0.019 0.000 0.763 75 L CB -0.008 42.059 42.059 0.013 0.000 0.908 75 L HN 0.655 nan 8.230 nan 0.000 0.437 76 L N -1.451 119.784 121.223 0.020 0.000 2.217 76 L HA -0.101 4.239 4.340 0.000 0.000 0.211 76 L C 2.473 179.362 176.870 0.033 0.000 1.107 76 L CA 0.903 55.757 54.840 0.024 0.000 0.783 76 L CB -0.757 41.312 42.059 0.018 0.000 0.919 76 L HN 0.269 nan 8.230 nan 0.000 0.442 77 A N -0.165 122.672 122.820 0.029 0.000 1.984 77 A HA -0.098 4.222 4.320 0.000 0.000 0.214 77 A C 2.378 180.002 177.584 0.067 0.000 1.173 77 A CA 0.815 52.875 52.037 0.038 0.000 0.673 77 A CB -0.133 18.869 19.000 0.003 0.000 0.830 77 A HN 0.254 nan 8.150 nan 0.000 0.453 78 K N -0.022 120.406 120.400 0.047 0.000 2.025 78 K HA -0.015 4.305 4.320 0.000 0.000 0.207 78 K C 1.836 178.512 176.600 0.127 0.000 1.049 78 K CA 1.125 57.453 56.287 0.068 0.000 0.933 78 K CB -0.328 32.194 32.500 0.036 0.000 0.714 78 K HN 0.392 nan 8.250 nan 0.000 0.438 79 L N 1.239 122.512 121.223 0.084 0.000 1.971 79 L HA -0.188 4.152 4.340 0.000 0.000 0.215 79 L C -0.709 176.213 176.870 0.086 0.000 1.072 79 L CA 1.707 56.590 54.840 0.072 0.000 0.758 79 L CB -1.281 40.804 42.059 0.044 0.000 0.889 79 L HN 0.293 nan 8.230 nan 0.000 0.433 80 P HA -0.253 nan 4.420 nan 0.000 0.215 80 P C 1.642 179.002 177.300 0.100 0.000 1.153 80 P CA 1.649 64.795 63.100 0.077 0.000 0.853 80 P CB -0.202 31.541 31.700 0.072 0.000 0.788 81 F N 1.614 121.571 119.950 0.012 0.000 2.102 81 F HA -0.137 4.390 4.527 0.000 0.000 0.298 81 F C 2.259 178.071 175.800 0.021 0.000 1.105 81 F CA 1.766 59.775 58.000 0.016 0.000 1.239 81 F CB -0.505 38.506 39.000 0.018 0.000 0.991 81 F HN -0.251 nan 8.300 nan 0.000 0.474 82 K N -0.021 120.541 120.400 0.270 0.000 2.097 82 K HA -0.150 4.170 4.320 0.000 0.000 0.206 82 K C 2.270 178.888 176.600 0.031 0.000 1.049 82 K CA 1.207 57.592 56.287 0.164 0.000 0.933 82 K CB -0.474 32.113 32.500 0.145 0.000 0.717 82 K HN 0.376 nan 8.250 nan 0.000 0.442 83 A N 1.173 124.004 122.820 0.018 0.000 1.873 83 A HA -0.119 4.201 4.320 0.000 0.000 0.215 83 A C 2.090 179.648 177.584 -0.044 0.000 1.186 83 A CA 1.212 53.248 52.037 -0.002 0.000 0.616 83 A CB -0.540 18.465 19.000 0.007 0.000 0.823 83 A HN 0.169 nan 8.150 nan 0.000 0.442 84 I N -0.070 120.446 120.570 -0.091 0.000 2.226 84 I HA -0.287 3.883 4.170 0.000 0.000 0.245 84 I C 2.955 178.959 176.117 -0.188 0.000 1.100 84 I CA 1.150 62.368 61.300 -0.137 0.000 1.374 84 I CB -0.374 37.526 38.000 -0.166 0.000 1.057 84 I HN 0.354 nan 8.210 nan 0.000 0.413 85 A N 0.983 123.622 122.820 -0.302 0.000 1.898 85 A HA -0.091 4.229 4.320 0.000 0.000 0.216 85 A C 2.462 179.979 177.584 -0.112 0.000 1.181 85 A CA 1.805 53.669 52.037 -0.288 0.000 0.620 85 A CB -1.444 17.289 19.000 -0.445 0.000 0.819 85 A HN 0.452 nan 8.150 nan 0.000 0.442 86 G N -0.436 108.337 108.800 -0.046 0.000 2.418 86 G HA2 -0.012 3.948 3.960 0.000 0.000 0.217 86 G HA3 -0.012 3.948 3.960 0.000 0.000 0.217 86 G C 1.740 176.651 174.900 0.017 0.000 1.158 86 G CA 1.567 46.682 45.100 0.027 0.000 0.771 86 G HN 0.778 nan 8.290 nan 0.000 0.545 87 A N 1.773 124.591 122.820 -0.004 0.000 1.845 87 A HA -0.097 4.223 4.320 0.000 0.000 0.215 87 A C 2.384 179.984 177.584 0.027 0.000 1.195 87 A CA 2.244 54.286 52.037 0.008 0.000 0.616 87 A CB -0.546 18.442 19.000 -0.019 0.000 0.832 87 A HN 0.512 nan 8.150 nan 0.000 0.443 88 R N -0.751 119.744 120.500 -0.008 0.000 2.115 88 R HA -0.115 4.225 4.340 0.000 0.000 0.230 88 R C 1.060 177.398 176.300 0.063 0.000 1.111 88 R CA 1.781 57.897 56.100 0.028 0.000 0.976 88 R CB -0.580 29.701 30.300 -0.030 0.000 0.870 88 R HN 0.319 nan 8.270 nan 0.000 0.445 89 D N 0.649 121.053 120.400 0.007 0.000 2.149 89 D HA -0.064 4.576 4.640 0.000 0.000 0.201 89 D C 2.035 178.325 176.300 -0.016 0.000 0.972 89 D CA 1.037 55.025 54.000 -0.020 0.000 0.835 89 D CB -0.015 40.754 40.800 -0.052 0.000 0.966 89 D HN 0.096 nan 8.370 nan 0.000 0.476 90 V N 0.584 120.506 119.914 0.014 0.000 2.358 90 V HA -0.253 3.867 4.120 0.000 0.000 0.246 90 V C 2.179 178.293 176.094 0.034 0.000 1.047 90 V CA 1.336 63.644 62.300 0.014 0.000 1.035 90 V CB -0.607 31.238 31.823 0.037 0.000 0.658 90 V HN 0.212 nan 8.190 nan 0.000 0.452 91 Y N -0.263 120.017 120.300 -0.033 0.000 2.181 91 Y HA -0.257 4.293 4.550 0.000 0.000 0.288 91 Y C 2.489 178.372 175.900 -0.028 0.000 1.146 91 Y CA 1.863 59.947 58.100 -0.026 0.000 1.164 91 Y CB -0.098 38.347 38.460 -0.023 0.000 0.982 91 Y HN 0.111 nan 8.280 nan 0.000 0.515 92 M N 0.038 119.614 119.600 -0.039 0.000 2.319 92 M HA -0.145 4.335 4.480 0.000 0.000 0.265 92 M C 1.640 177.838 176.300 -0.169 0.000 1.068 92 M CA 1.294 56.519 55.300 -0.124 0.000 1.118 92 M CB -1.286 31.306 32.600 -0.014 0.000 1.395 92 M HN 0.366 nan 8.290 nan 0.000 0.435 93 N N -0.103 118.511 118.700 -0.143 0.000 2.463 93 N HA -0.066 4.674 4.740 0.000 0.000 0.181 93 N C 1.391 176.819 175.510 -0.136 0.000 1.078 93 N CA 1.445 54.407 53.050 -0.146 0.000 0.902 93 N CB 0.339 38.740 38.487 -0.142 0.000 0.970 93 N HN 0.459 nan 8.380 nan 0.000 0.451 94 T N -3.298 111.157 114.554 -0.165 0.000 3.182 94 T HA 0.212 4.562 4.350 0.000 0.000 0.244 94 T C 1.415 175.998 174.700 -0.195 0.000 0.981 94 T CA -0.032 61.984 62.100 -0.140 0.000 1.182 94 T CB -0.130 68.682 68.868 -0.093 0.000 1.043 94 T HN -0.005 nan 8.240 nan 0.000 0.424 95 L N 0.992 121.986 121.223 -0.381 0.000 2.701 95 L HA 0.470 4.810 4.340 0.000 0.000 0.238 95 L C 1.490 178.039 176.870 -0.536 0.000 1.106 95 L CA -0.218 54.367 54.840 -0.425 0.000 0.898 95 L CB 0.027 41.848 42.059 -0.398 0.000 1.188 95 L HN 0.418 nan 8.230 nan 0.000 0.508 96 G N -1.530 106.882 108.800 -0.647 0.000 2.547 96 G HA2 0.247 4.207 3.960 0.000 0.000 0.291 96 G HA3 0.247 4.207 3.960 0.000 0.000 0.291 96 G C -1.323 173.532 174.900 -0.074 0.000 1.211 96 G CA -0.143 44.754 45.100 -0.338 0.000 0.950 96 G HN 0.175 nan 8.290 nan 0.000 0.504 97 H N 0.343 119.350 119.070 -0.105 0.000 2.791 97 H HA 0.457 5.013 4.556 0.000 0.000 0.272 97 H C -2.114 173.186 175.328 -0.046 0.000 1.188 97 H CA -1.274 54.733 56.048 -0.068 0.000 1.436 97 H CB 0.539 30.274 29.762 -0.045 0.000 1.467 97 H HN 0.260 nan 8.280 nan 0.000 0.500 98 P HA 0.215 nan 4.420 nan 0.000 0.269 98 P C 0.722 177.904 177.300 -0.197 0.000 1.209 98 P CA -0.241 62.766 63.100 -0.155 0.000 0.776 98 P CB 1.104 32.711 31.700 -0.156 0.000 0.876 99 G N 0.925 109.665 108.800 -0.099 0.000 2.516 99 G HA2 0.028 3.988 3.960 0.000 0.000 0.276 99 G HA3 0.028 3.988 3.960 0.000 0.000 0.276 99 G C 0.364 175.219 174.900 -0.076 0.000 1.390 99 G CA -0.355 44.702 45.100 -0.072 0.000 1.050 99 G HN 0.390 nan 8.290 nan 0.000 0.519 100 D N -0.965 119.408 120.400 -0.045 0.000 2.224 100 D HA -0.003 4.637 4.640 0.000 0.000 0.205 100 D C 0.883 177.164 176.300 -0.033 0.000 0.965 100 D CA 0.689 54.666 54.000 -0.037 0.000 0.852 100 D CB 0.157 40.946 40.800 -0.019 0.000 0.947 100 D HN 0.002 nan 8.370 nan 0.000 0.494 101 L N 1.383 122.589 121.223 -0.029 0.000 2.287 101 L HA 0.387 4.727 4.340 0.000 0.000 0.287 101 L C -0.321 176.528 176.870 -0.035 0.000 1.022 101 L CA -0.492 54.333 54.840 -0.025 0.000 0.814 101 L CB 1.865 43.916 42.059 -0.013 0.000 1.217 101 L HN -0.278 nan 8.230 nan 0.000 0.420 102 I N 5.452 125.995 120.570 -0.044 0.000 2.307 102 I HA 0.391 4.561 4.170 0.000 0.000 0.289 102 I C -0.425 175.666 176.117 -0.044 0.000 1.021 102 I CA -0.124 61.144 61.300 -0.054 0.000 1.224 102 I CB 0.893 38.846 38.000 -0.079 0.000 1.376 102 I HN 0.378 nan 8.210 nan 0.000 0.470 103 L N 5.125 126.329 121.223 -0.031 0.000 2.371 103 L HA 0.743 5.083 4.340 0.000 0.000 0.262 103 L C 0.188 177.049 176.870 -0.014 0.000 1.006 103 L CA -1.005 53.824 54.840 -0.019 0.000 0.818 103 L CB 1.996 44.051 42.059 -0.007 0.000 1.354 103 L HN 0.583 nan 8.230 nan 0.000 0.415 104 A N 0.802 123.619 122.820 -0.005 0.000 2.407 104 A HA 0.597 4.917 4.320 0.000 0.000 0.248 104 A C 0.452 178.041 177.584 0.008 0.000 1.082 104 A CA 0.339 52.381 52.037 0.009 0.000 0.785 104 A CB 0.398 19.415 19.000 0.028 0.000 1.020 104 A HN 0.814 nan 8.150 nan 0.000 0.489 105 G N 0.017 108.829 108.800 0.020 0.000 2.557 105 G HA2 0.415 4.375 3.960 0.000 0.000 0.292 105 G HA3 0.415 4.375 3.960 0.000 0.000 0.292 105 G C 0.942 175.863 174.900 0.034 0.000 1.237 105 G CA -0.593 44.522 45.100 0.025 0.000 0.978 105 G HN 0.573 nan 8.290 nan 0.000 0.498 106 M N -0.513 119.116 119.600 0.048 0.000 2.108 106 M HA -0.096 4.384 4.480 0.000 0.000 0.261 106 M C 2.232 178.579 176.300 0.079 0.000 1.066 106 M CA 1.503 56.845 55.300 0.071 0.000 1.107 106 M CB -1.087 31.560 32.600 0.079 0.000 1.356 106 M HN 0.800 nan 8.290 nan 0.000 0.406 107 E N 0.745 120.996 120.200 0.085 0.000 2.070 107 E HA -0.194 4.156 4.350 0.000 0.000 0.197 107 E C 1.825 178.516 176.600 0.151 0.000 1.004 107 E CA 2.856 59.330 56.400 0.123 0.000 0.805 107 E CB -0.259 29.520 29.700 0.132 0.000 0.744 107 E HN 0.557 nan 8.360 nan 0.000 0.451 108 T N -2.159 112.482 114.554 0.143 0.000 3.043 108 T HA 0.031 4.381 4.350 0.000 0.000 0.263 108 T C 1.638 176.357 174.700 0.032 0.000 1.094 108 T CA 0.843 63.040 62.100 0.161 0.000 1.127 108 T CB -0.156 68.850 68.868 0.229 0.000 0.905 108 T HN 0.120 nan 8.240 nan 0.000 0.490 109 K N 0.595 120.972 120.400 -0.038 0.000 2.148 109 K HA -0.008 4.312 4.320 0.000 0.000 0.204 109 K C 2.329 178.849 176.600 -0.133 0.000 1.050 109 K CA 1.427 57.580 56.287 -0.223 0.000 0.942 109 K CB -0.039 32.237 32.500 -0.373 0.000 0.724 109 K HN 0.345 nan 8.250 nan 0.000 0.446 110 E N 0.261 120.476 120.200 0.026 0.000 2.122 110 E HA -0.105 4.245 4.350 0.000 0.000 0.190 110 E C 1.862 178.461 176.600 -0.002 0.000 0.977 110 E CA 0.566 57.019 56.400 0.089 0.000 0.820 110 E CB 0.238 30.001 29.700 0.105 0.000 0.770 110 E HN 0.184 nan 8.360 nan 0.000 0.462 111 V N -1.099 118.786 119.914 -0.049 0.000 2.379 111 V HA -0.147 3.973 4.120 0.000 0.000 0.245 111 V C 1.943 177.922 176.094 -0.192 0.000 1.044 111 V CA 1.502 63.710 62.300 -0.154 0.000 1.036 111 V CB -0.412 31.238 31.823 -0.289 0.000 0.664 111 V HN 0.103 nan 8.190 nan 0.000 0.453 112 V N 1.632 121.438 119.914 -0.180 0.000 2.287 112 V HA -0.276 3.844 4.120 0.000 0.000 0.248 112 V C 2.637 178.629 176.094 -0.170 0.000 1.053 112 V CA 2.863 65.019 62.300 -0.241 0.000 1.027 112 V CB -1.410 30.244 31.823 -0.280 0.000 0.646 112 V HN 0.709 nan 8.190 nan 0.000 0.447 113 N N 0.259 118.904 118.700 -0.093 0.000 2.166 113 N HA -0.111 4.629 4.740 0.000 0.000 0.186 113 N C 1.698 177.192 175.510 -0.027 0.000 1.019 113 N CA 1.416 54.464 53.050 -0.004 0.000 0.856 113 N CB -0.317 38.271 38.487 0.168 0.000 0.993 113 N HN 0.434 nan 8.380 nan 0.000 0.426 114 A N 0.050 122.831 122.820 -0.065 0.000 2.015 114 A HA -0.076 4.244 4.320 0.000 0.000 0.219 114 A C 1.871 179.362 177.584 -0.155 0.000 1.163 114 A CA 1.210 53.191 52.037 -0.094 0.000 0.646 114 A CB -0.402 18.531 19.000 -0.111 0.000 0.806 114 A HN 0.327 nan 8.150 nan 0.000 0.448 115 N N -0.228 118.344 118.700 -0.212 0.000 2.300 115 N HA -0.088 4.652 4.740 0.000 0.000 0.179 115 N C 1.638 177.070 175.510 -0.131 0.000 1.016 115 N CA 1.292 54.182 53.050 -0.267 0.000 0.876 115 N CB -0.712 37.559 38.487 -0.360 0.000 0.979 115 N HN 0.527 nan 8.380 nan 0.000 0.432 116 C N 1.515 120.768 119.300 -0.079 0.000 2.393 116 C HA -0.109 4.351 4.460 0.000 0.000 0.276 116 C C 2.441 177.461 174.990 0.050 0.000 1.215 116 C CA 0.670 59.700 59.018 0.021 0.000 1.743 116 C CB -0.822 26.930 27.740 0.019 0.000 2.044 116 C HN 0.505 nan 8.230 nan 0.000 0.464 117 K N 1.521 121.925 120.400 0.007 0.000 2.147 117 K HA -0.067 4.253 4.320 0.000 0.000 0.205 117 K C 2.223 178.813 176.600 -0.017 0.000 1.049 117 K CA 1.505 57.797 56.287 0.009 0.000 0.936 117 K CB -0.334 32.164 32.500 -0.004 0.000 0.722 117 K HN 0.514 nan 8.250 nan 0.000 0.446 118 A N 0.873 123.662 122.820 -0.051 0.000 1.902 118 A HA -0.157 4.163 4.320 0.000 0.000 0.217 118 A C 2.159 179.712 177.584 -0.051 0.000 1.181 118 A CA 1.386 53.399 52.037 -0.039 0.000 0.623 118 A CB -0.691 18.284 19.000 -0.042 0.000 0.818 118 A HN 0.441 nan 8.150 nan 0.000 0.443 119 C N -1.597 117.628 119.300 -0.126 0.000 2.673 119 C HA 0.221 4.681 4.460 0.000 0.000 0.264 119 C C 1.276 175.980 174.990 -0.477 0.000 1.304 119 C CA 0.029 58.868 59.018 -0.299 0.000 1.727 119 C CB -1.086 26.417 27.740 -0.394 0.000 1.932 119 C HN 0.636 nan 8.230 nan 0.000 0.563 120 H N -0.594 118.475 119.070 -0.002 0.000 2.649 120 H HA 0.135 4.691 4.556 -0.000 0.000 0.258 120 H C 1.552 176.874 175.328 -0.009 0.000 1.165 120 H CA 0.102 56.143 56.048 -0.011 0.000 1.006 120 H CB -0.182 29.562 29.762 -0.030 0.000 1.743 120 H HN 0.241 nan 8.280 nan 0.000 0.609 121 T N 1.433 116.023 114.554 0.059 0.000 2.624 121 T HA -0.175 4.175 4.350 0.000 0.000 0.268 121 T C 2.218 176.944 174.700 0.044 0.000 1.041 121 T CA 1.337 63.461 62.100 0.040 0.000 1.159 121 T CB 0.055 68.932 68.868 0.015 0.000 0.863 121 T HN 0.200 nan 8.240 nan 0.000 0.434 122 M N 1.029 120.655 119.600 0.043 0.000 2.175 122 M HA -0.040 4.440 4.480 0.000 0.000 0.264 122 M C 2.552 178.877 176.300 0.042 0.000 1.063 122 M CA 1.332 56.654 55.300 0.036 0.000 1.119 122 M CB -1.894 30.723 32.600 0.028 0.000 1.377 122 M HN 0.238 nan 8.290 nan 0.000 0.415 123 T N 1.364 115.953 114.554 0.060 0.000 2.699 123 T HA -0.127 4.223 4.350 0.000 0.000 0.268 123 T C 1.568 176.290 174.700 0.036 0.000 1.036 123 T CA 1.323 63.450 62.100 0.046 0.000 1.147 123 T CB -0.213 68.679 68.868 0.040 0.000 0.862 123 T HN 0.395 nan 8.240 nan 0.000 0.446 124 N N 1.056 119.781 118.700 0.041 0.000 2.280 124 N HA 0.061 4.801 4.740 0.000 0.000 0.192 124 N C 1.897 177.423 175.510 0.027 0.000 1.109 124 N CA 0.304 53.375 53.050 0.035 0.000 0.855 124 N CB 0.413 38.925 38.487 0.041 0.000 0.974 124 N HN 0.391 nan 8.380 nan 0.000 0.482 125 V N -0.892 119.036 119.914 0.024 0.000 2.594 125 V HA -0.084 4.036 4.120 0.000 0.000 0.253 125 V C 1.274 177.376 176.094 0.013 0.000 1.069 125 V CA 1.473 63.784 62.300 0.017 0.000 1.082 125 V CB -0.436 31.396 31.823 0.015 0.000 0.680 125 V HN 0.140 nan 8.190 nan 0.000 0.469 126 E N -0.283 119.926 120.200 0.014 0.000 2.499 126 E HA 0.443 4.793 4.350 0.000 0.000 0.199 126 E C -0.404 176.202 176.600 0.010 0.000 1.016 126 E CA -0.093 56.313 56.400 0.010 0.000 0.933 126 E CB 1.416 31.122 29.700 0.010 0.000 1.050 126 E HN 0.474 nan 8.360 nan 0.000 0.462 127 V N 0.489 120.410 119.914 0.012 0.000 2.971 127 V HA 0.405 4.525 4.120 0.000 0.000 0.309 127 V C -0.740 175.361 176.094 0.011 0.000 1.130 127 V CA -0.617 61.690 62.300 0.012 0.000 0.964 127 V CB 2.011 33.843 31.823 0.016 0.000 1.029 127 V HN 0.109 nan 8.190 nan 0.000 0.427 128 A N 2.462 125.286 122.820 0.008 0.000 3.019 128 A HA 0.283 4.603 4.320 0.000 0.000 0.262 128 A C 1.487 179.075 177.584 0.007 0.000 1.509 128 A CA 0.518 52.558 52.037 0.005 0.000 1.159 128 A CB -0.612 18.388 19.000 0.000 0.000 1.042 128 A HN 1.169 nan 8.150 nan 0.000 0.641 129 S N -0.760 114.949 115.700 0.015 0.000 2.547 129 S HA -0.112 4.358 4.470 0.000 0.000 0.235 129 S C 1.365 175.977 174.600 0.019 0.000 0.980 129 S CA 1.123 59.337 58.200 0.023 0.000 0.941 129 S CB -0.561 62.664 63.200 0.041 0.000 0.763 129 S HN 0.618 nan 8.310 nan 0.000 0.532 130 M N 0.499 120.104 119.600 0.008 0.000 2.502 130 M HA 0.250 4.730 4.480 0.000 0.000 0.243 130 M C 1.642 177.929 176.300 -0.022 0.000 1.130 130 M CA 0.343 55.641 55.300 -0.003 0.000 1.055 130 M CB 0.122 32.719 32.600 -0.005 0.000 1.457 130 M HN 0.138 nan 8.290 nan 0.000 0.488 131 E N 0.670 120.860 120.200 -0.017 0.000 2.102 131 E HA 0.092 4.442 4.350 0.000 0.000 0.190 131 E C 2.092 178.674 176.600 -0.030 0.000 0.971 131 E CA 1.124 57.510 56.400 -0.024 0.000 0.821 131 E CB -0.103 29.587 29.700 -0.016 0.000 0.777 131 E HN 0.438 nan 8.360 nan 0.000 0.460 132 A N 1.937 124.744 122.820 -0.022 0.000 1.843 132 A HA -0.027 4.293 4.320 0.000 0.000 0.213 132 A C 1.055 178.619 177.584 -0.032 0.000 1.202 132 A CA 0.747 52.770 52.037 -0.023 0.000 0.607 132 A CB -0.018 18.973 19.000 -0.015 0.000 0.847 132 A HN -0.068 nan 8.150 nan 0.000 0.445 133 K N 0.492 120.875 120.400 -0.027 0.000 2.201 133 K HA 0.207 4.527 4.320 0.000 0.000 0.278 133 K C 0.393 176.943 176.600 -0.083 0.000 1.027 133 K CA -0.239 56.028 56.287 -0.033 0.000 0.909 133 K CB 1.704 34.206 32.500 0.004 0.000 1.062 133 K HN 0.407 nan 8.250 nan 0.000 0.465 134 K N 1.875 122.176 120.400 -0.166 0.000 2.063 134 K HA -0.139 4.181 4.320 0.000 0.000 0.208 134 K C -0.238 176.061 176.600 -0.502 0.000 1.048 134 K CA 1.626 57.677 56.287 -0.393 0.000 0.928 134 K CB 0.150 32.312 32.500 -0.563 0.000 0.713 134 K HN 0.512 nan 8.250 nan 0.000 0.442 135 Y N -1.834 118.474 120.300 0.014 0.000 2.536 135 Y HA 0.189 4.739 4.550 -0.000 0.000 0.347 135 Y C 1.195 177.115 175.900 0.033 0.000 1.000 135 Y CA -1.684 56.426 58.100 0.016 0.000 1.051 135 Y CB 1.475 39.944 38.460 0.015 0.000 1.259 135 Y HN -0.108 nan 8.280 nan 0.000 0.468 136 C N -0.389 119.037 119.300 0.211 0.000 2.413 136 C HA -0.192 4.268 4.460 0.000 0.000 0.277 136 C C 2.558 177.681 174.990 0.221 0.000 1.265 136 C CA 2.009 61.135 59.018 0.180 0.000 1.752 136 C CB -1.297 26.514 27.740 0.117 0.000 1.998 136 C HN 1.035 nan 8.230 nan 0.000 0.489 137 T N -1.430 113.230 114.554 0.176 0.000 3.113 137 T HA -0.092 4.258 4.350 0.000 0.000 0.263 137 T C 0.915 175.686 174.700 0.119 0.000 1.143 137 T CA 1.328 63.513 62.100 0.142 0.000 1.090 137 T CB -0.466 68.442 68.868 0.067 0.000 0.922 137 T HN 0.437 nan 8.240 nan 0.000 0.521 138 D N 0.613 121.095 120.400 0.137 0.000 2.219 138 D HA 0.000 4.640 4.640 0.000 0.000 0.205 138 D C 1.868 178.184 176.300 0.026 0.000 0.970 138 D CA 0.619 54.673 54.000 0.090 0.000 0.851 138 D CB -0.292 40.564 40.800 0.092 0.000 0.943 138 D HN 0.508 nan 8.370 nan 0.000 0.488 139 C N -0.467 118.830 119.300 -0.004 0.000 2.525 139 C HA 0.064 4.524 4.460 0.000 0.000 0.291 139 C C 1.168 176.009 174.990 -0.248 0.000 1.351 139 C CA -0.186 58.745 59.018 -0.145 0.000 1.771 139 C CB -0.388 27.212 27.740 -0.232 0.000 2.177 139 C HN 0.354 nan 8.230 nan 0.000 0.510 140 H N 1.350 120.429 119.070 0.014 0.000 2.553 140 H HA 0.204 4.760 4.556 -0.000 0.000 0.222 140 H C 1.097 176.433 175.328 0.014 0.000 1.779 140 H CA 0.031 56.083 56.048 0.008 0.000 1.241 140 H CB -0.018 29.744 29.762 0.000 0.000 1.647 140 H HN 0.517 nan 8.280 nan 0.000 0.523 141 R N 0.366 120.902 120.500 0.060 0.000 2.096 141 R HA -0.087 4.253 4.340 0.000 0.000 0.235 141 R C 1.355 177.689 176.300 0.057 0.000 1.127 141 R CA 0.818 56.949 56.100 0.051 0.000 0.968 141 R CB 0.211 30.527 30.300 0.027 0.000 0.861 141 R HN 0.238 nan 8.270 nan 0.000 0.440 142 N N 0.160 118.894 118.700 0.058 0.000 2.461 142 N HA -0.024 4.716 4.740 0.000 0.000 0.188 142 N C 1.321 176.862 175.510 0.051 0.000 1.134 142 N CA 0.423 53.505 53.050 0.053 0.000 0.878 142 N CB 0.392 38.906 38.487 0.045 0.000 0.972 142 N HN 0.033 nan 8.380 nan 0.000 0.456 143 V N 0.665 120.617 119.914 0.064 0.000 2.626 143 V HA -0.136 3.984 4.120 0.000 0.000 0.252 143 V C 1.562 177.621 176.094 -0.058 0.000 1.067 143 V CA 0.935 63.261 62.300 0.043 0.000 1.081 143 V CB -0.441 31.429 31.823 0.078 0.000 0.686 143 V HN 0.343 nan 8.190 nan 0.000 0.468 144 Q N 0.745 120.542 119.800 -0.006 0.000 3.151 144 Q HA -0.070 4.270 4.340 0.000 0.000 0.277 144 Q C -0.089 175.977 176.000 0.109 0.000 1.343 144 Q CA -0.024 55.800 55.803 0.036 0.000 0.925 144 Q CB -0.922 27.856 28.738 0.066 0.000 1.771 144 Q HN 0.700 nan 8.270 nan 0.000 0.514 145 H N 1.590 120.703 119.070 0.073 0.000 2.791 145 H HA -0.232 4.325 4.556 0.000 0.000 0.302 145 H C 0.026 175.389 175.328 0.058 0.000 1.198 145 H CA 1.115 57.207 56.048 0.073 0.000 1.145 145 H CB -1.672 28.126 29.762 0.061 0.000 1.385 145 H HN 0.789 nan 8.280 nan 0.000 0.409 146 M N -1.047 118.613 119.600 0.101 0.000 2.249 146 M HA -0.310 4.170 4.480 0.000 0.000 0.198 146 M C 1.639 177.984 176.300 0.075 0.000 0.394 146 M CA 1.660 57.006 55.300 0.077 0.000 0.427 146 M CB -0.685 31.958 32.600 0.071 0.000 1.307 146 M HN 0.574 nan 8.290 nan 0.000 0.924 147 R N -0.986 119.560 120.500 0.077 0.000 2.285 147 R HA -0.038 4.302 4.340 0.000 0.000 0.213 147 R C 1.352 177.677 176.300 0.043 0.000 1.068 147 R CA 1.078 57.216 56.100 0.063 0.000 1.004 147 R CB -0.023 30.316 30.300 0.064 0.000 0.873 147 R HN 0.450 nan 8.270 nan 0.000 0.467 148 M N 0.922 120.545 119.600 0.038 0.000 2.502 148 M HA 0.196 4.676 4.480 0.000 0.000 0.243 148 M C 0.056 176.371 176.300 0.024 0.000 1.130 148 M CA 0.349 55.666 55.300 0.027 0.000 1.055 148 M CB 0.095 32.709 32.600 0.023 0.000 1.457 148 M HN 0.034 nan 8.290 nan 0.000 0.488 149 K N 1.491 121.908 120.400 0.028 0.000 2.202 149 K HA 0.287 4.607 4.320 0.000 0.000 0.264 149 K C -2.211 174.402 176.600 0.022 0.000 1.010 149 K CA -1.580 54.721 56.287 0.024 0.000 0.940 149 K CB 0.059 32.576 32.500 0.028 0.000 0.983 149 K HN -0.042 nan 8.250 nan 0.000 0.475 150 P HA -0.054 nan 4.420 nan 0.000 0.267 150 P C 0.882 178.192 177.300 0.016 0.000 1.200 150 P CA -0.157 62.952 63.100 0.014 0.000 0.772 150 P CB 0.374 32.081 31.700 0.011 0.000 0.855 151 I N 1.709 122.287 120.570 0.013 0.000 2.194 151 I HA -0.244 3.926 4.170 0.000 0.000 0.246 151 I C 2.206 178.330 176.117 0.013 0.000 1.093 151 I CA 2.354 63.661 61.300 0.013 0.000 1.355 151 I CB -1.877 36.129 38.000 0.009 0.000 1.046 151 I HN 0.423 nan 8.210 nan 0.000 0.413 152 S N 0.312 116.019 115.700 0.010 0.000 2.465 152 S HA -0.165 4.305 4.470 0.000 0.000 0.241 152 S C 1.819 176.427 174.600 0.012 0.000 1.000 152 S CA 1.556 59.762 58.200 0.009 0.000 0.964 152 S CB -1.122 62.083 63.200 0.007 0.000 0.763 152 S HN 0.643 nan 8.310 nan 0.000 0.512 153 T N -1.933 112.630 114.554 0.016 0.000 3.148 153 T HA 0.312 4.662 4.350 0.000 0.000 0.253 153 T C 1.459 176.174 174.700 0.025 0.000 1.134 153 T CA 0.008 62.119 62.100 0.019 0.000 1.051 153 T CB -0.074 68.806 68.868 0.020 0.000 0.959 153 T HN 0.517 nan 8.240 nan 0.000 0.525 154 R N -0.593 119.921 120.500 0.024 0.000 2.561 154 R HA 0.432 4.772 4.340 0.000 0.000 0.213 154 R C 0.140 176.452 176.300 0.021 0.000 0.885 154 R CA -0.076 56.041 56.100 0.030 0.000 1.002 154 R CB 0.826 31.147 30.300 0.034 0.000 1.432 154 R HN 0.333 nan 8.270 nan 0.000 0.651 155 E N 0.740 120.949 120.200 0.015 0.000 2.314 155 E HA 0.421 4.771 4.350 0.000 0.000 0.272 155 E C -1.525 175.079 176.600 0.006 0.000 0.884 155 E CA -0.839 55.566 56.400 0.009 0.000 0.753 155 E CB 2.573 32.277 29.700 0.006 0.000 1.213 155 E HN -0.033 nan 8.360 nan 0.000 0.432 156 V N -0.362 119.554 119.914 0.004 0.000 3.130 156 V HA 0.925 5.045 4.120 0.000 0.000 0.310 156 V C -0.365 175.726 176.094 -0.005 0.000 1.158 156 V CA -0.970 61.329 62.300 -0.001 0.000 1.029 156 V CB 1.412 33.233 31.823 -0.003 0.000 1.057 156 V HN 0.795 nan 8.190 nan 0.000 0.436 157 A N 1.179 123.993 122.820 -0.010 0.000 2.445 157 A HA 0.441 4.761 4.320 0.000 0.000 0.242 157 A C 0.263 177.829 177.584 -0.030 0.000 1.075 157 A CA -0.015 52.012 52.037 -0.016 0.000 0.777 157 A CB -0.334 18.655 19.000 -0.017 0.000 1.013 157 A HN 0.983 nan 8.150 nan 0.000 0.493 158 D N 0.000 120.377 120.400 -0.038 0.000 6.856 158 D HA 0.000 4.640 4.640 0.000 0.000 0.175 158 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 158 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683