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 1jbb_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLPKRIIKET EKLVSDPVPG ITAEPHDDNL RYFQVTIEGP EQSPYEDGIF DATA SEQUENCE ELELYLPDDY PMEAPKVRFL TKIYHPNIDR LGRICLDVLK TNWSPALQIR DATA SEQUENCE TVLLSIQALL ASPNPNDPLA NDVAEDWIKN EQGAKAKARE WTKLYAK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.612 174.600 0.019 0.000 1.055 3 S CA 0.000 58.210 58.200 0.017 0.000 1.107 3 S CB 0.000 63.209 63.200 0.015 0.000 0.593 4 L N 3.331 124.566 121.223 0.021 0.000 2.367 4 L HA 0.580 4.920 4.340 0.000 0.000 0.275 4 L C -2.249 174.639 176.870 0.030 0.000 1.129 4 L CA -0.976 53.879 54.840 0.025 0.000 0.839 4 L CB 0.137 42.210 42.059 0.024 0.000 1.133 4 L HN 0.494 nan 8.230 nan 0.000 0.453 5 P HA 0.155 nan 4.420 nan 0.000 0.265 5 P C 0.322 177.650 177.300 0.047 0.000 1.193 5 P CA 0.301 63.426 63.100 0.042 0.000 0.765 5 P CB 0.490 32.223 31.700 0.056 0.000 0.823 6 K N 3.455 123.877 120.400 0.037 0.000 2.209 6 K HA -0.209 4.111 4.320 0.000 0.000 0.204 6 K C 2.030 178.660 176.600 0.049 0.000 1.048 6 K CA 1.954 58.263 56.287 0.037 0.000 0.940 6 K CB -0.964 31.552 32.500 0.026 0.000 0.729 6 K HN 0.520 nan 8.250 nan 0.000 0.451 7 R N -0.037 120.497 120.500 0.057 0.000 2.081 7 R HA 0.011 4.351 4.340 0.000 0.000 0.235 7 R C 2.228 178.600 176.300 0.120 0.000 1.131 7 R CA 1.605 57.751 56.100 0.076 0.000 0.960 7 R CB -0.385 29.955 30.300 0.067 0.000 0.856 7 R HN 0.488 nan 8.270 nan 0.000 0.436 8 I N 0.546 121.199 120.570 0.137 0.000 2.315 8 I HA -0.265 3.906 4.170 0.000 0.000 0.248 8 I C 2.170 178.351 176.117 0.108 0.000 1.117 8 I CA 1.164 62.548 61.300 0.141 0.000 1.404 8 I CB -0.152 37.918 38.000 0.116 0.000 1.071 8 I HN 0.237 nan 8.210 nan 0.000 0.419 9 I N 1.220 121.839 120.570 0.082 0.000 2.226 9 I HA -0.302 3.868 4.170 0.000 0.000 0.245 9 I C 3.107 179.265 176.117 0.068 0.000 1.100 9 I CA 1.678 63.018 61.300 0.068 0.000 1.374 9 I CB -0.706 37.322 38.000 0.047 0.000 1.057 9 I HN 0.187 nan 8.210 nan 0.000 0.413 10 K N 0.781 121.219 120.400 0.063 0.000 2.025 10 K HA -0.186 4.134 4.320 0.000 0.000 0.207 10 K C 1.889 178.526 176.600 0.061 0.000 1.049 10 K CA 1.682 58.001 56.287 0.054 0.000 0.933 10 K CB -1.018 31.509 32.500 0.046 0.000 0.714 10 K HN 0.438 nan 8.250 nan 0.000 0.438 11 E N -0.147 120.098 120.200 0.075 0.000 2.077 11 E HA -0.125 4.225 4.350 0.000 0.000 0.193 11 E C 2.340 178.979 176.600 0.065 0.000 0.989 11 E CA 1.703 58.143 56.400 0.067 0.000 0.800 11 E CB -0.151 29.599 29.700 0.084 0.000 0.746 11 E HN 0.612 nan 8.360 nan 0.000 0.452 12 T N 1.061 115.678 114.554 0.106 0.000 2.746 12 T HA -0.170 4.180 4.350 0.000 0.000 0.267 12 T C 1.716 176.489 174.700 0.123 0.000 1.039 12 T CA 1.074 63.277 62.100 0.172 0.000 1.142 12 T CB -0.140 68.874 68.868 0.244 0.000 0.866 12 T HN 0.139 nan 8.240 nan 0.000 0.444 13 E N 1.598 121.849 120.200 0.085 0.000 2.077 13 E HA -0.158 4.193 4.350 0.000 0.000 0.193 13 E C 2.041 178.673 176.600 0.054 0.000 0.989 13 E CA 1.290 57.727 56.400 0.062 0.000 0.800 13 E CB -0.076 29.652 29.700 0.048 0.000 0.746 13 E HN 0.457 nan 8.360 nan 0.000 0.452 14 K N 0.060 120.489 120.400 0.048 0.000 2.148 14 K HA -0.057 4.263 4.320 0.000 0.000 0.204 14 K C 2.410 179.032 176.600 0.037 0.000 1.050 14 K CA 0.782 57.091 56.287 0.037 0.000 0.942 14 K CB -0.033 32.486 32.500 0.031 0.000 0.724 14 K HN 0.159 nan 8.250 nan 0.000 0.446 15 L N 0.636 121.885 121.223 0.044 0.000 2.072 15 L HA -0.121 4.219 4.340 0.000 0.000 0.205 15 L C 2.307 179.212 176.870 0.057 0.000 1.079 15 L CA 0.773 55.637 54.840 0.039 0.000 0.752 15 L CB -0.284 41.790 42.059 0.026 0.000 0.906 15 L HN 0.090 nan 8.230 nan 0.000 0.436 16 V N -5.646 114.314 119.914 0.077 0.000 3.129 16 V HA -0.011 4.109 4.120 0.000 0.000 0.259 16 V C 1.959 178.082 176.094 0.049 0.000 1.116 16 V CA 1.440 63.783 62.300 0.072 0.000 1.127 16 V CB 0.430 32.301 31.823 0.079 0.000 0.742 16 V HN 0.257 nan 8.190 nan 0.000 0.474 17 S N -0.353 115.373 115.700 0.043 0.000 2.460 17 S HA 0.124 4.595 4.470 0.000 0.000 0.226 17 S C 1.040 175.657 174.600 0.029 0.000 1.057 17 S CA 0.648 58.867 58.200 0.033 0.000 0.948 17 S CB 0.006 63.224 63.200 0.030 0.000 0.822 17 S HN 0.721 nan 8.310 nan 0.000 0.512 18 D N 2.421 122.838 120.400 0.028 0.000 2.517 18 D HA 0.239 4.880 4.640 0.000 0.000 0.301 18 D C -2.774 173.540 176.300 0.024 0.000 1.202 18 D CA -1.837 52.177 54.000 0.024 0.000 0.910 18 D CB 1.015 41.827 40.800 0.020 0.000 1.021 18 D HN 0.177 nan 8.370 nan 0.000 0.499 19 P HA 0.005 nan 4.420 nan 0.000 0.269 19 P C 0.297 177.610 177.300 0.022 0.000 1.209 19 P CA -0.349 62.767 63.100 0.026 0.000 0.776 19 P CB 1.405 33.124 31.700 0.032 0.000 0.876 20 V N 5.375 125.299 119.914 0.018 0.000 2.585 20 V HA 0.037 4.157 4.120 0.000 0.000 0.296 20 V C -1.767 174.341 176.094 0.024 0.000 1.035 20 V CA -0.986 61.325 62.300 0.017 0.000 1.084 20 V CB -0.274 31.555 31.823 0.010 0.000 0.953 20 V HN 0.586 nan 8.190 nan 0.000 0.483 21 P HA 0.168 nan 4.420 nan 0.000 0.262 21 P C 0.889 178.213 177.300 0.039 0.000 1.182 21 P CA 1.390 64.510 63.100 0.032 0.000 0.761 21 P CB 0.434 32.153 31.700 0.031 0.000 0.795 22 G N 2.552 111.379 108.800 0.045 0.000 2.162 22 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 22 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 22 G C 0.047 174.981 174.900 0.057 0.000 0.976 22 G CA -0.211 44.923 45.100 0.057 0.000 0.655 22 G HN 0.507 nan 8.290 nan 0.000 0.533 23 I N 0.896 121.491 120.570 0.042 0.000 2.499 23 I HA 0.437 4.607 4.170 0.000 0.000 0.288 23 I C -0.180 175.956 176.117 0.033 0.000 1.048 23 I CA -0.687 60.633 61.300 0.033 0.000 1.062 23 I CB 2.376 40.385 38.000 0.015 0.000 1.238 23 I HN -0.008 nan 8.210 nan 0.000 0.426 24 T N 4.783 119.359 114.554 0.038 0.000 2.855 24 T HA 0.758 5.108 4.350 0.000 0.000 0.281 24 T C -0.495 174.241 174.700 0.061 0.000 1.007 24 T CA -0.584 61.545 62.100 0.048 0.000 1.009 24 T CB 1.745 70.643 68.868 0.050 0.000 0.983 24 T HN 0.665 nan 8.240 nan 0.000 0.455 25 A N 3.024 125.901 122.820 0.094 0.000 2.385 25 A HA 0.670 4.990 4.320 0.000 0.000 0.290 25 A C -0.794 176.946 177.584 0.260 0.000 1.094 25 A CA -0.781 51.360 52.037 0.172 0.000 0.729 25 A CB 0.955 20.015 19.000 0.100 0.000 1.194 25 A HN 0.794 nan 8.150 nan 0.000 0.442 26 E N 3.990 124.350 120.200 0.265 0.000 2.216 26 E HA 0.423 4.773 4.350 0.000 0.000 0.260 26 E C -2.764 173.823 176.600 -0.021 0.000 0.880 26 E CA -1.893 54.586 56.400 0.132 0.000 0.765 26 E CB 2.784 32.532 29.700 0.081 0.000 1.174 26 E HN 0.514 nan 8.360 nan 0.000 0.417 27 P HA 0.058 nan 4.420 nan 0.000 0.277 27 P C -0.568 176.622 177.300 -0.184 0.000 1.240 27 P CA -0.207 62.434 63.100 -0.765 0.000 0.798 27 P CB 0.865 31.946 31.700 -1.032 0.000 0.979 28 H N -0.287 118.637 119.070 -0.242 0.000 2.771 28 H HA 0.039 4.595 4.556 0.000 0.000 0.364 28 H C 0.626 175.892 175.328 -0.104 0.000 1.133 28 H CA -0.393 55.587 56.048 -0.114 0.000 1.423 28 H CB 0.555 30.284 29.762 -0.055 0.000 1.425 28 H HN 0.460 nan 8.280 nan 0.000 0.606 29 D N 1.165 121.585 120.400 0.034 0.000 2.417 29 D HA -0.066 4.574 4.640 0.000 0.000 0.250 29 D C 0.350 176.659 176.300 0.016 0.000 1.166 29 D CA 0.514 54.514 54.000 0.000 0.000 0.881 29 D CB 0.510 41.298 40.800 -0.021 0.000 1.164 29 D HN 0.691 nan 8.370 nan 0.000 0.467 30 D N 1.821 122.225 120.400 0.006 0.000 2.653 30 D HA -0.233 4.407 4.640 0.000 0.000 0.184 30 D C -0.237 176.081 176.300 0.030 0.000 0.993 30 D CA 1.082 55.090 54.000 0.014 0.000 1.027 30 D CB -1.145 39.664 40.800 0.014 0.000 1.089 30 D HN 0.602 nan 8.370 nan 0.000 0.447 31 N N 0.211 118.939 118.700 0.046 0.000 2.648 31 N HA 0.239 4.979 4.740 0.000 0.000 0.261 31 N C 0.777 176.284 175.510 -0.004 0.000 1.138 31 N CA -0.420 52.671 53.050 0.068 0.000 0.804 31 N CB 0.359 38.948 38.487 0.170 0.000 1.237 31 N HN -0.015 nan 8.380 nan 0.000 0.532 32 L N 1.955 123.139 121.223 -0.064 0.000 2.450 32 L HA -0.042 4.298 4.340 0.000 0.000 0.224 32 L C 2.010 178.766 176.870 -0.190 0.000 1.149 32 L CA 0.995 55.725 54.840 -0.182 0.000 0.816 32 L CB -0.156 41.851 42.059 -0.087 0.000 0.932 32 L HN 0.556 nan 8.230 nan 0.000 0.449 33 R N -1.438 119.008 120.500 -0.091 0.000 2.280 33 R HA -0.051 4.290 4.340 0.000 0.000 0.207 33 R C -0.302 175.881 176.300 -0.195 0.000 1.043 33 R CA 0.472 56.484 56.100 -0.148 0.000 1.006 33 R CB 0.052 30.234 30.300 -0.197 0.000 0.885 33 R HN 0.181 nan 8.270 nan 0.000 0.467 34 Y N -0.378 119.820 120.300 -0.169 0.000 2.335 34 Y HA 0.306 4.856 4.550 0.000 0.000 0.338 34 Y C -0.463 175.104 175.900 -0.556 0.000 0.977 34 Y CA -0.954 56.947 58.100 -0.332 0.000 1.114 34 Y CB 1.119 39.130 38.460 -0.749 0.000 1.182 34 Y HN -0.230 nan 8.280 nan 0.000 0.463 35 F N 1.743 121.603 119.950 -0.150 0.000 2.532 35 F HA 0.378 4.905 4.527 0.000 0.000 0.321 35 F C -0.121 175.705 175.800 0.044 0.000 1.089 35 F CA -1.107 56.866 58.000 -0.045 0.000 0.926 35 F CB 1.869 40.836 39.000 -0.056 0.000 1.168 35 F HN 0.310 nan 8.300 nan 0.000 0.459 36 Q N 2.874 122.847 119.800 0.289 0.000 2.303 36 Q HA 0.615 4.955 4.340 0.000 0.000 0.257 36 Q C -1.715 174.385 176.000 0.166 0.000 0.941 36 Q CA -0.422 55.510 55.803 0.215 0.000 0.931 36 Q CB 1.491 30.332 28.738 0.172 0.000 1.215 36 Q HN 0.593 nan 8.270 nan 0.000 0.437 37 V N 3.546 123.516 119.914 0.093 0.000 2.540 37 V HA 0.481 4.601 4.120 0.000 0.000 0.302 37 V C -0.142 175.953 176.094 0.001 0.000 1.035 37 V CA -0.636 61.687 62.300 0.039 0.000 0.873 37 V CB 1.922 33.728 31.823 -0.027 0.000 0.992 37 V HN 0.938 nan 8.190 nan 0.000 0.428 38 T N 2.843 117.408 114.554 0.018 0.000 2.841 38 T HA 0.817 5.167 4.350 0.000 0.000 0.283 38 T C -0.831 173.894 174.700 0.041 0.000 1.000 38 T CA -0.572 61.545 62.100 0.028 0.000 0.977 38 T CB 1.539 70.431 68.868 0.040 0.000 0.979 38 T HN 0.380 nan 8.240 nan 0.000 0.446 39 I N 2.009 122.630 120.570 0.085 0.000 2.447 39 I HA 0.330 4.501 4.170 0.000 0.000 0.287 39 I C 0.263 176.520 176.117 0.232 0.000 1.023 39 I CA -0.912 60.460 61.300 0.119 0.000 1.083 39 I CB 2.136 40.184 38.000 0.079 0.000 1.245 39 I HN 0.695 nan 8.210 nan 0.000 0.434 40 E N 3.786 124.096 120.200 0.183 0.000 2.384 40 E HA 0.196 4.546 4.350 0.000 0.000 0.266 40 E C 0.452 177.230 176.600 0.298 0.000 1.012 40 E CA -0.266 56.263 56.400 0.215 0.000 0.901 40 E CB 1.030 30.816 29.700 0.143 0.000 0.967 40 E HN 0.777 nan 8.360 nan 0.000 0.435 41 G N 4.328 113.385 108.800 0.427 0.000 2.380 41 G HA2 0.100 4.060 3.960 0.000 0.000 0.242 41 G HA3 0.100 4.060 3.960 0.000 0.000 0.242 41 G C -2.358 172.720 174.900 0.296 0.000 1.298 41 G CA -0.926 44.462 45.100 0.481 0.000 0.878 41 G HN 0.311 nan 8.290 nan 0.000 0.542 42 P HA 0.066 nan 4.420 nan 0.000 0.268 42 P C 0.289 177.690 177.300 0.169 0.000 1.205 42 P CA 0.046 63.256 63.100 0.182 0.000 0.771 42 P CB 0.715 32.516 31.700 0.168 0.000 0.858 43 E N 2.485 122.760 120.200 0.125 0.000 2.442 43 E HA -0.104 4.246 4.350 0.000 0.000 0.262 43 E C 0.468 177.124 176.600 0.094 0.000 1.004 43 E CA 0.558 57.018 56.400 0.101 0.000 0.928 43 E CB 0.043 29.790 29.700 0.078 0.000 0.937 43 E HN 0.455 nan 8.360 nan 0.000 0.446 44 Q N -1.005 118.843 119.800 0.079 0.000 2.324 44 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 44 Q C -0.089 175.951 176.000 0.067 0.000 0.645 44 Q CA 0.929 56.770 55.803 0.063 0.000 1.377 44 Q CB -1.725 27.047 28.738 0.056 0.000 1.486 44 Q HN 0.623 nan 8.270 nan 0.000 0.796 45 S N -1.188 114.568 115.700 0.094 0.000 2.745 45 S HA 0.570 5.040 4.470 0.000 0.000 0.292 45 S C -2.200 172.389 174.600 -0.017 0.000 1.133 45 S CA -1.285 56.963 58.200 0.081 0.000 0.998 45 S CB 1.772 65.101 63.200 0.215 0.000 1.087 45 S HN -0.228 nan 8.310 nan 0.000 0.551 46 P HA 0.072 nan 4.420 nan 0.000 0.230 46 P C 0.024 177.161 177.300 -0.271 0.000 1.158 46 P CA 0.909 63.829 63.100 -0.301 0.000 0.769 46 P CB -0.228 31.198 31.700 -0.456 0.000 0.807 47 Y N -0.276 120.170 120.300 0.243 0.000 2.457 47 Y HA 0.082 4.632 4.550 0.000 0.000 0.263 47 Y C 1.235 177.340 175.900 0.342 0.000 1.164 47 Y CA -0.708 57.604 58.100 0.354 0.000 1.274 47 Y CB -0.688 37.925 38.460 0.256 0.000 1.097 47 Y HN 0.054 nan 8.280 nan 0.000 0.523 48 E N 0.630 121.004 120.200 0.291 0.000 2.418 48 E HA -0.080 4.270 4.350 0.000 0.000 0.261 48 E C -0.229 176.493 176.600 0.203 0.000 1.070 48 E CA 0.527 57.067 56.400 0.232 0.000 0.931 48 E CB 0.495 30.283 29.700 0.147 0.000 0.954 48 E HN 0.280 nan 8.360 nan 0.000 0.439 49 D N 0.247 120.746 120.400 0.166 0.000 2.154 49 D HA -0.125 4.515 4.640 0.000 0.000 0.165 49 D C 0.438 176.802 176.300 0.106 0.000 1.405 49 D CA 1.873 55.944 54.000 0.117 0.000 1.308 49 D CB -1.416 39.440 40.800 0.093 0.000 1.265 49 D HN 0.681 nan 8.370 nan 0.000 0.498 50 G N 0.139 109.037 108.800 0.163 0.000 2.451 50 G HA2 0.577 4.537 3.960 0.000 0.000 0.303 50 G HA3 0.577 4.537 3.960 0.000 0.000 0.303 50 G C -0.142 174.732 174.900 -0.043 0.000 1.166 50 G CA -0.326 44.777 45.100 0.005 0.000 0.884 50 G HN 0.106 nan 8.290 nan 0.000 0.514 51 I N 0.555 120.967 120.570 -0.265 0.000 2.433 51 I HA 0.427 4.597 4.170 0.000 0.000 0.292 51 I C -1.037 174.842 176.117 -0.397 0.000 1.001 51 I CA -0.824 60.396 61.300 -0.134 0.000 1.119 51 I CB 1.533 39.505 38.000 -0.046 0.000 1.289 51 I HN 0.229 nan 8.210 nan 0.000 0.438 52 F N 3.531 123.545 119.950 0.106 0.000 2.469 52 F HA 0.440 4.967 4.527 0.000 0.000 0.332 52 F C 0.641 176.439 175.800 -0.004 0.000 1.103 52 F CA -0.720 57.347 58.000 0.111 0.000 0.979 52 F CB 1.427 40.557 39.000 0.216 0.000 1.137 52 F HN 0.344 nan 8.300 nan 0.000 0.463 53 E N 3.244 123.514 120.200 0.117 0.000 2.175 53 E HA 0.623 4.973 4.350 0.000 0.000 0.278 53 E C -1.332 175.220 176.600 -0.080 0.000 0.969 53 E CA -0.749 55.660 56.400 0.016 0.000 0.796 53 E CB 1.869 31.589 29.700 0.033 0.000 1.104 53 E HN 0.314 nan 8.360 nan 0.000 0.395 54 L N 1.666 122.801 121.223 -0.146 0.000 2.350 54 L HA 0.387 4.727 4.340 0.000 0.000 0.260 54 L C -0.311 176.524 176.870 -0.058 0.000 1.015 54 L CA -0.654 54.056 54.840 -0.217 0.000 0.821 54 L CB 1.853 43.660 42.059 -0.421 0.000 1.370 54 L HN 0.496 nan 8.230 nan 0.000 0.416 55 E N 1.886 122.075 120.200 -0.019 0.000 2.171 55 E HA 0.638 4.988 4.350 0.000 0.000 0.271 55 E C -1.795 174.834 176.600 0.048 0.000 0.916 55 E CA -0.623 55.818 56.400 0.067 0.000 0.774 55 E CB 1.872 31.633 29.700 0.101 0.000 1.128 55 E HN 0.606 nan 8.360 nan 0.000 0.403 56 L N 5.620 126.894 121.223 0.085 0.000 2.381 56 L HA 0.500 4.840 4.340 0.000 0.000 0.274 56 L C -1.888 175.023 176.870 0.069 0.000 0.988 56 L CA -0.879 53.967 54.840 0.011 0.000 0.824 56 L CB 1.346 43.344 42.059 -0.102 0.000 1.263 56 L HN 0.679 nan 8.230 nan 0.000 0.410 57 Y N 5.201 125.383 120.300 -0.197 0.000 2.425 57 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 57 Y C -1.608 174.067 175.900 -0.376 0.000 0.969 57 Y CA -1.023 56.851 58.100 -0.376 0.000 1.052 57 Y CB 1.669 39.865 38.460 -0.439 0.000 1.215 57 Y HN 0.445 nan 8.280 nan 0.000 0.451 58 L N 8.940 129.561 121.223 -1.004 0.000 2.264 58 L HA 0.460 4.800 4.340 0.000 0.000 0.287 58 L C -2.334 173.836 176.870 -1.167 0.000 1.039 58 L CA -1.954 52.322 54.840 -0.940 0.000 0.829 58 L CB 1.066 42.679 42.059 -0.743 0.000 1.211 58 L HN 0.516 nan 8.230 nan 0.000 0.427 59 P HA 0.001 nan 4.420 nan 0.000 0.269 59 P C 0.186 177.331 177.300 -0.258 0.000 1.217 59 P CA -0.227 62.541 63.100 -0.553 0.000 0.783 59 P CB 0.738 32.307 31.700 -0.218 0.000 0.898 60 D N 0.391 120.725 120.400 -0.109 0.000 2.221 60 D HA -0.152 4.488 4.640 0.000 0.000 0.204 60 D C 0.604 176.899 176.300 -0.008 0.000 0.982 60 D CA 1.472 55.451 54.000 -0.034 0.000 0.857 60 D CB -0.251 40.557 40.800 0.013 0.000 0.934 60 D HN 0.413 nan 8.370 nan 0.000 0.475 61 D N -0.630 119.766 120.400 -0.007 0.000 2.340 61 D HA -0.059 4.581 4.640 0.000 0.000 0.220 61 D C 0.465 176.776 176.300 0.019 0.000 1.039 61 D CA -0.178 53.825 54.000 0.006 0.000 0.866 61 D CB -0.293 40.509 40.800 0.004 0.000 0.913 61 D HN 0.263 nan 8.370 nan 0.000 0.523 62 Y N 2.994 123.229 120.300 -0.109 0.000 2.597 62 Y HA 0.066 4.616 4.550 0.000 0.000 0.336 62 Y C -1.313 174.578 175.900 -0.014 0.000 1.216 62 Y CA -1.228 56.816 58.100 -0.093 0.000 1.463 62 Y CB 0.920 39.274 38.460 -0.177 0.000 1.303 62 Y HN -0.095 nan 8.280 nan 0.000 0.576 63 P HA 0.032 nan 4.420 nan 0.000 0.257 63 P C 0.684 177.940 177.300 -0.073 0.000 1.281 63 P CA 0.738 63.321 63.100 -0.862 0.000 0.826 63 P CB 0.131 31.331 31.700 -0.833 0.000 1.237 64 M N -0.602 118.982 119.600 -0.027 0.000 2.394 64 M HA -0.017 4.463 4.480 0.000 0.000 0.264 64 M C 0.794 177.188 176.300 0.157 0.000 1.073 64 M CA 1.103 56.452 55.300 0.081 0.000 1.111 64 M CB -0.129 32.486 32.600 0.024 0.000 1.401 64 M HN -0.066 nan 8.290 nan 0.000 0.448 65 E N 0.648 120.879 120.200 0.053 0.000 2.179 65 E HA 0.523 4.874 4.350 0.000 0.000 0.275 65 E C -0.900 175.506 176.600 -0.322 0.000 0.945 65 E CA -0.384 55.985 56.400 -0.051 0.000 0.792 65 E CB 1.359 31.032 29.700 -0.044 0.000 1.125 65 E HN 0.208 nan 8.360 nan 0.000 0.397 66 A N 5.198 127.626 122.820 -0.653 0.000 2.425 66 A HA 0.422 4.742 4.320 0.000 0.000 0.242 66 A C -2.224 174.960 177.584 -0.666 0.000 1.077 66 A CA -1.094 50.191 52.037 -1.253 0.000 0.781 66 A CB -0.209 18.283 19.000 -0.848 0.000 1.020 66 A HN 0.580 nan 8.150 nan 0.000 0.494 67 P HA 0.187 nan 4.420 nan 0.000 0.272 67 P C -0.790 176.319 177.300 -0.318 0.000 1.230 67 P CA -0.123 62.678 63.100 -0.498 0.000 0.788 67 P CB 0.411 31.792 31.700 -0.531 0.000 0.949 68 K N 1.254 121.537 120.400 -0.195 0.000 2.213 68 K HA 0.519 4.839 4.320 0.000 0.000 0.270 68 K C -0.792 175.779 176.600 -0.048 0.000 1.002 68 K CA -0.572 55.675 56.287 -0.066 0.000 0.868 68 K CB 1.203 33.743 32.500 0.066 0.000 1.093 68 K HN 0.171 nan 8.250 nan 0.000 0.454 69 V N 3.410 123.297 119.914 -0.044 0.000 2.789 69 V HA 0.616 4.736 4.120 0.000 0.000 0.311 69 V C -0.370 175.730 176.094 0.010 0.000 1.073 69 V CA -1.106 61.172 62.300 -0.036 0.000 0.921 69 V CB 2.226 34.006 31.823 -0.072 0.000 1.009 69 V HN 0.858 nan 8.190 nan 0.000 0.426 70 R N 2.365 122.876 120.500 0.018 0.000 2.643 70 R HA 0.640 4.980 4.340 0.000 0.000 0.269 70 R C -1.752 174.592 176.300 0.074 0.000 1.037 70 R CA -0.759 55.394 56.100 0.088 0.000 0.894 70 R CB 1.383 31.732 30.300 0.081 0.000 1.238 70 R HN 0.397 nan 8.270 nan 0.000 0.459 71 F N 1.850 121.800 119.950 -0.000 0.000 2.429 71 F HA 0.242 4.770 4.527 0.000 0.000 0.348 71 F C 1.320 177.145 175.800 0.041 0.000 1.109 71 F CA -0.263 57.752 58.000 0.025 0.000 1.232 71 F CB 1.140 40.147 39.000 0.011 0.000 1.157 71 F HN 0.403 nan 8.300 nan 0.000 0.564 72 L N 0.827 122.155 121.223 0.175 0.000 2.500 72 L HA 0.105 4.445 4.340 0.000 0.000 0.219 72 L C 0.669 177.635 176.870 0.160 0.000 1.057 72 L CA 0.349 55.265 54.840 0.127 0.000 0.854 72 L CB -0.060 42.042 42.059 0.072 0.000 1.078 72 L HN 0.488 nan 8.230 nan 0.000 0.480 73 T N 2.175 116.878 114.554 0.249 0.000 2.870 73 T HA 0.099 4.450 4.350 0.000 0.000 0.300 73 T C 0.306 175.188 174.700 0.303 0.000 0.989 73 T CA -0.324 61.943 62.100 0.278 0.000 1.139 73 T CB 0.756 69.853 68.868 0.383 0.000 0.920 73 T HN -0.075 nan 8.240 nan 0.000 0.537 74 K N 2.843 123.321 120.400 0.129 0.000 2.401 74 K HA 0.389 4.709 4.320 0.000 0.000 0.278 74 K C -0.150 176.635 176.600 0.308 0.000 1.018 74 K CA -0.019 56.273 56.287 0.009 0.000 0.981 74 K CB 0.752 32.903 32.500 -0.582 0.000 0.933 74 K HN 0.611 nan 8.250 nan 0.000 0.477 75 I N 1.744 122.554 120.570 0.400 0.000 2.827 75 I HA 0.190 4.360 4.170 0.000 0.000 0.298 75 I C -1.641 174.864 176.117 0.648 0.000 1.235 75 I CA -1.071 60.562 61.300 0.554 0.000 1.021 75 I CB 1.914 39.979 38.000 0.107 0.000 1.259 75 I HN 0.569 nan 8.210 nan 0.000 0.427 76 Y N 7.040 127.639 120.300 0.499 0.000 2.504 76 Y HA 0.469 5.019 4.550 0.000 0.000 0.339 76 Y C -0.928 175.187 175.900 0.359 0.000 0.974 76 Y CA -0.085 58.111 58.100 0.161 0.000 1.232 76 Y CB 0.121 38.396 38.460 -0.308 0.000 1.108 76 Y HN 0.498 nan 8.280 nan 0.000 0.509 77 H N 7.516 126.473 119.070 -0.188 0.000 3.038 77 H HA 0.229 4.785 4.556 0.000 0.000 0.362 77 H C -2.520 172.477 175.328 -0.552 0.000 1.167 77 H CA -1.985 53.835 56.048 -0.380 0.000 1.197 77 H CB 3.133 32.660 29.762 -0.392 0.000 1.840 77 H HN 0.343 nan 8.280 nan 0.000 0.540 78 P HA -0.036 nan 4.420 nan 0.000 0.226 78 P C 0.198 177.367 177.300 -0.219 0.000 1.153 78 P CA 0.828 63.602 63.100 -0.544 0.000 0.777 78 P CB 0.703 31.942 31.700 -0.769 0.000 0.794 79 N N -0.482 118.240 118.700 0.036 0.000 2.177 79 N HA 0.220 4.960 4.740 0.000 0.000 0.218 79 N C 0.182 175.609 175.510 -0.139 0.000 1.182 79 N CA 0.034 53.065 53.050 -0.032 0.000 0.882 79 N CB 1.264 39.750 38.487 -0.001 0.000 1.052 79 N HN 0.260 nan 8.380 nan 0.000 0.519 80 I N 1.814 122.271 120.570 -0.188 0.000 2.468 80 I HA 0.098 4.269 4.170 0.000 0.000 0.284 80 I C -0.543 175.473 176.117 -0.168 0.000 1.038 80 I CA -0.967 60.151 61.300 -0.303 0.000 1.083 80 I CB 1.658 39.249 38.000 -0.681 0.000 1.223 80 I HN -0.076 nan 8.210 nan 0.000 0.443 81 D N 5.249 125.593 120.400 -0.093 0.000 2.447 81 D HA 0.114 4.754 4.640 0.000 0.000 0.265 81 D C 1.235 177.545 176.300 0.016 0.000 1.250 81 D CA -0.582 53.401 54.000 -0.028 0.000 1.046 81 D CB 0.596 41.389 40.800 -0.011 0.000 1.095 81 D HN 0.581 nan 8.370 nan 0.000 0.555 82 R N -0.613 119.921 120.500 0.057 0.000 2.241 82 R HA -0.005 4.335 4.340 0.000 0.000 0.224 82 R C 1.460 177.787 176.300 0.044 0.000 1.101 82 R CA 1.079 57.228 56.100 0.081 0.000 0.995 82 R CB -0.658 29.699 30.300 0.094 0.000 0.870 82 R HN 0.426 nan 8.270 nan 0.000 0.463 83 L N 0.390 121.633 121.223 0.035 0.000 2.607 83 L HA 0.325 4.665 4.340 0.000 0.000 0.228 83 L C 0.834 177.734 176.870 0.051 0.000 1.123 83 L CA 0.375 55.235 54.840 0.033 0.000 0.890 83 L CB 0.346 42.421 42.059 0.026 0.000 1.103 83 L HN 0.640 nan 8.230 nan 0.000 0.468 84 G N 0.930 109.760 108.800 0.051 0.000 2.143 84 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 84 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 84 G C 0.312 175.271 174.900 0.098 0.000 0.991 84 G CA -0.166 44.991 45.100 0.095 0.000 0.689 84 G HN 0.340 nan 8.290 nan 0.000 0.522 85 R N -0.496 120.026 120.500 0.036 0.000 2.441 85 R HA 0.560 4.900 4.340 0.000 0.000 0.284 85 R C 0.552 176.851 176.300 -0.002 0.000 1.070 85 R CA -0.249 55.869 56.100 0.030 0.000 1.047 85 R CB 0.617 30.925 30.300 0.013 0.000 1.016 85 R HN 0.329 nan 8.270 nan 0.000 0.477 86 I N 2.448 123.028 120.570 0.017 0.000 2.359 86 I HA 0.197 4.367 4.170 0.000 0.000 0.294 86 I C -0.174 175.929 176.117 -0.023 0.000 0.987 86 I CA -0.752 60.539 61.300 -0.014 0.000 1.225 86 I CB 1.697 39.722 38.000 0.041 0.000 1.366 86 I HN 0.560 nan 8.210 nan 0.000 0.466 87 C N 7.797 127.068 119.300 -0.047 0.000 2.135 87 C HA 0.608 5.069 4.460 0.000 0.000 0.345 87 C C 0.051 175.027 174.990 -0.023 0.000 1.067 87 C CA -0.630 58.369 59.018 -0.032 0.000 1.517 87 C CB -1.759 25.956 27.740 -0.043 0.000 1.923 87 C HN 0.525 nan 8.230 nan 0.000 0.466 88 L N 2.534 123.755 121.223 -0.004 0.000 2.543 88 L HA 0.310 4.650 4.340 0.000 0.000 0.265 88 L C 0.272 177.158 176.870 0.026 0.000 0.945 88 L CA -0.270 54.575 54.840 0.009 0.000 0.869 88 L CB 1.978 44.046 42.059 0.015 0.000 1.294 88 L HN 0.380 nan 8.230 nan 0.000 0.405 89 D N 1.133 121.550 120.400 0.028 0.000 2.218 89 D HA -0.135 4.505 4.640 0.000 0.000 0.204 89 D C 1.908 178.252 176.300 0.074 0.000 0.976 89 D CA 0.992 55.017 54.000 0.041 0.000 0.853 89 D CB 0.517 41.334 40.800 0.028 0.000 0.939 89 D HN 0.320 nan 8.370 nan 0.000 0.481 90 V N 0.732 120.696 119.914 0.083 0.000 2.720 90 V HA -0.165 3.955 4.120 0.000 0.000 0.256 90 V C 1.965 178.203 176.094 0.240 0.000 1.082 90 V CA 1.082 63.469 62.300 0.144 0.000 1.101 90 V CB -0.205 31.693 31.823 0.125 0.000 0.693 90 V HN 0.171 nan 8.190 nan 0.000 0.479 91 L N -1.132 120.175 121.223 0.140 0.000 2.592 91 L HA 0.173 4.513 4.340 0.000 0.000 0.227 91 L C 1.850 178.757 176.870 0.061 0.000 1.127 91 L CA 0.280 55.168 54.840 0.081 0.000 0.884 91 L CB -0.182 41.886 42.059 0.015 0.000 1.065 91 L HN 0.218 nan 8.230 nan 0.000 0.457 92 K N -0.869 119.592 120.400 0.103 0.000 4.487 92 K HA 0.254 4.574 4.320 0.000 0.000 0.281 92 K C 1.808 178.481 176.600 0.122 0.000 1.137 92 K CA 0.958 57.295 56.287 0.082 0.000 1.838 92 K CB -0.857 31.671 32.500 0.047 0.000 3.041 92 K HN -0.115 nan 8.250 nan 0.000 0.759 93 T N 1.204 115.808 114.554 0.083 0.000 2.803 93 T HA -0.089 4.261 4.350 0.000 0.000 0.269 93 T C 1.280 176.026 174.700 0.077 0.000 1.052 93 T CA 1.458 63.602 62.100 0.072 0.000 1.136 93 T CB -0.213 68.680 68.868 0.042 0.000 0.864 93 T HN 0.101 nan 8.240 nan 0.000 0.467 94 N N -0.163 118.587 118.700 0.083 0.000 2.398 94 N HA 0.089 4.829 4.740 0.000 0.000 0.188 94 N C 0.092 175.628 175.510 0.044 0.000 1.122 94 N CA -0.152 52.926 53.050 0.047 0.000 0.866 94 N CB -0.162 38.342 38.487 0.027 0.000 0.970 94 N HN 0.622 nan 8.380 nan 0.000 0.462 95 W N 2.776 124.068 121.300 -0.014 0.000 2.181 95 W HA 0.201 4.861 4.660 0.000 0.000 0.335 95 W C -0.074 176.429 176.519 -0.028 0.000 1.310 95 W CA 0.208 57.544 57.345 -0.016 0.000 1.226 95 W CB 0.577 30.033 29.460 -0.007 0.000 1.155 95 W HN -0.025 nan 8.180 nan 0.000 0.565 96 S N 4.315 119.287 115.700 -1.212 0.000 2.550 96 S HA 0.428 4.898 4.470 0.000 0.000 0.270 96 S C -2.378 171.634 174.600 -0.980 0.000 1.145 96 S CA -1.293 56.462 58.200 -0.741 0.000 0.852 96 S CB 2.374 65.328 63.200 -0.410 0.000 1.119 96 S HN 0.244 nan 8.310 nan 0.000 0.465 97 P HA 0.107 nan 4.420 nan 0.000 0.231 97 P C 1.144 178.253 177.300 -0.319 0.000 1.158 97 P CA 1.172 64.095 63.100 -0.294 0.000 0.763 97 P CB -0.136 31.471 31.700 -0.154 0.000 0.805 98 A N -1.434 121.167 122.820 -0.365 0.000 2.119 98 A HA 0.036 4.356 4.320 0.000 0.000 0.216 98 A C 1.091 178.495 177.584 -0.301 0.000 1.152 98 A CA 0.525 52.401 52.037 -0.269 0.000 0.708 98 A CB -0.778 18.091 19.000 -0.219 0.000 0.805 98 A HN 0.135 nan 8.150 nan 0.000 0.460 99 L N -0.793 120.115 121.223 -0.525 0.000 2.488 99 L HA 0.350 4.690 4.340 0.000 0.000 0.249 99 L C 0.416 177.185 176.870 -0.169 0.000 1.151 99 L CA -0.497 54.078 54.840 -0.440 0.000 0.806 99 L CB 0.515 42.130 42.059 -0.741 0.000 1.261 99 L HN 0.348 nan 8.230 nan 0.000 0.484 100 Q N -0.572 119.260 119.800 0.054 0.000 2.528 100 Q HA 0.368 4.708 4.340 0.000 0.000 0.289 100 Q C 0.759 176.930 176.000 0.284 0.000 1.091 100 Q CA -0.827 55.104 55.803 0.214 0.000 0.797 100 Q CB 2.549 31.342 28.738 0.091 0.000 1.466 100 Q HN 0.485 nan 8.270 nan 0.000 0.436 101 I N 0.516 121.202 120.570 0.194 0.000 2.208 101 I HA -0.303 3.867 4.170 0.000 0.000 0.245 101 I C 2.546 178.660 176.117 -0.005 0.000 1.097 101 I CA 1.396 62.707 61.300 0.019 0.000 1.363 101 I CB -0.233 37.660 38.000 -0.178 0.000 1.051 101 I HN 0.614 nan 8.210 nan 0.000 0.413 102 R N 0.500 121.002 120.500 0.003 0.000 2.127 102 R HA -0.182 4.159 4.340 0.000 0.000 0.238 102 R C 2.148 178.459 176.300 0.018 0.000 1.134 102 R CA 2.060 58.157 56.100 -0.004 0.000 0.975 102 R CB -0.283 30.019 30.300 0.003 0.000 0.865 102 R HN 0.309 nan 8.270 nan 0.000 0.447 103 T N 0.147 114.731 114.554 0.050 0.000 2.821 103 T HA -0.077 4.273 4.350 0.000 0.000 0.267 103 T C 1.789 176.530 174.700 0.069 0.000 1.046 103 T CA 1.362 63.494 62.100 0.054 0.000 1.139 103 T CB -0.053 68.849 68.868 0.057 0.000 0.871 103 T HN 0.052 nan 8.240 nan 0.000 0.454 104 V N 1.452 121.426 119.914 0.100 0.000 2.453 104 V HA -0.047 4.073 4.120 0.000 0.000 0.247 104 V C 2.435 178.536 176.094 0.012 0.000 1.048 104 V CA 1.244 63.590 62.300 0.076 0.000 1.049 104 V CB -0.649 31.212 31.823 0.063 0.000 0.672 104 V HN 0.440 nan 8.190 nan 0.000 0.457 105 L N -1.025 120.189 121.223 -0.015 0.000 2.056 105 L HA -0.152 4.188 4.340 0.000 0.000 0.207 105 L C 2.434 179.297 176.870 -0.011 0.000 1.078 105 L CA 1.014 55.833 54.840 -0.035 0.000 0.749 105 L CB -0.557 41.470 42.059 -0.052 0.000 0.901 105 L HN 0.296 nan 8.230 nan 0.000 0.433 106 L N -0.502 120.723 121.223 0.002 0.000 2.056 106 L HA -0.146 4.194 4.340 0.000 0.000 0.207 106 L C 2.693 179.571 176.870 0.013 0.000 1.078 106 L CA 1.574 56.420 54.840 0.010 0.000 0.749 106 L CB -0.690 41.377 42.059 0.012 0.000 0.901 106 L HN 0.105 nan 8.230 nan 0.000 0.433 107 S N -0.595 115.115 115.700 0.016 0.000 2.368 107 S HA -0.121 4.349 4.470 0.000 0.000 0.225 107 S C 1.992 176.597 174.600 0.008 0.000 1.030 107 S CA 1.368 59.578 58.200 0.016 0.000 0.999 107 S CB -0.281 62.936 63.200 0.028 0.000 0.844 107 S HN 0.367 nan 8.310 nan 0.000 0.459 108 I N 1.425 121.999 120.570 0.007 0.000 2.202 108 I HA -0.228 3.942 4.170 0.000 0.000 0.242 108 I C 2.801 178.921 176.117 0.005 0.000 1.091 108 I CA 1.282 62.588 61.300 0.011 0.000 1.368 108 I CB -0.403 37.606 38.000 0.014 0.000 1.058 108 I HN 0.346 nan 8.210 nan 0.000 0.410 109 Q N 1.180 120.984 119.800 0.007 0.000 2.135 109 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 109 Q C 2.285 178.295 176.000 0.017 0.000 0.981 109 Q CA 2.031 57.843 55.803 0.015 0.000 0.856 109 Q CB -0.099 28.653 28.738 0.023 0.000 0.902 109 Q HN 0.555 nan 8.270 nan 0.000 0.425 110 A N 0.559 123.388 122.820 0.015 0.000 1.930 110 A HA -0.155 4.166 4.320 0.000 0.000 0.217 110 A C 1.956 179.551 177.584 0.018 0.000 1.175 110 A CA 1.164 53.213 52.037 0.021 0.000 0.627 110 A CB -0.637 18.373 19.000 0.017 0.000 0.815 110 A HN 0.485 nan 8.150 nan 0.000 0.443 111 L N -0.199 121.019 121.223 -0.007 0.000 2.083 111 L HA -0.099 4.242 4.340 0.000 0.000 0.209 111 L C 2.235 179.114 176.870 0.016 0.000 1.083 111 L CA 1.537 56.365 54.840 -0.020 0.000 0.752 111 L CB -0.409 41.595 42.059 -0.092 0.000 0.899 111 L HN 0.408 nan 8.230 nan 0.000 0.433 112 L N -0.848 120.335 121.223 -0.067 0.000 2.046 112 L HA -0.174 4.166 4.340 0.000 0.000 0.208 112 L C 2.562 179.521 176.870 0.149 0.000 1.077 112 L CA 1.198 55.986 54.840 -0.086 0.000 0.747 112 L CB -0.824 41.112 42.059 -0.205 0.000 0.896 112 L HN 0.375 nan 8.230 nan 0.000 0.432 113 A N -1.690 121.200 122.820 0.117 0.000 2.066 113 A HA -0.018 4.302 4.320 0.000 0.000 0.218 113 A C 1.407 179.060 177.584 0.114 0.000 1.157 113 A CA 0.874 52.994 52.037 0.139 0.000 0.670 113 A CB -0.043 19.014 19.000 0.095 0.000 0.804 113 A HN 0.294 nan 8.150 nan 0.000 0.453 114 S N 1.061 116.812 115.700 0.084 0.000 2.060 114 S HA 0.407 4.877 4.470 0.000 0.000 0.156 114 S C -2.896 171.692 174.600 -0.020 0.000 1.690 114 S CA -1.005 57.217 58.200 0.036 0.000 1.238 114 S CB 0.762 63.976 63.200 0.024 0.000 1.150 114 S HN 0.150 nan 8.310 nan 0.000 0.437 115 P HA 0.080 nan 4.420 nan 0.000 0.265 115 P C -0.351 176.764 177.300 -0.307 0.000 1.193 115 P CA 0.085 62.898 63.100 -0.478 0.000 0.765 115 P CB 0.266 31.386 31.700 -0.967 0.000 0.823 116 N N 3.806 122.340 118.700 -0.277 0.000 2.746 116 N HA 0.174 4.914 4.740 0.000 0.000 0.250 116 N C -1.771 173.624 175.510 -0.192 0.000 1.146 116 N CA -1.971 50.979 53.050 -0.167 0.000 0.828 116 N CB 1.081 39.513 38.487 -0.092 0.000 1.158 116 N HN 0.195 nan 8.380 nan 0.000 0.519 117 P HA -0.020 nan 4.420 nan 0.000 0.234 117 P C 0.034 177.288 177.300 -0.078 0.000 1.167 117 P CA 0.723 63.729 63.100 -0.156 0.000 0.763 117 P CB 0.317 31.971 31.700 -0.077 0.000 0.835 118 N N 0.079 118.743 118.700 -0.060 0.000 2.268 118 N HA 0.005 4.745 4.740 0.000 0.000 0.204 118 N C 0.351 175.839 175.510 -0.037 0.000 1.124 118 N CA 0.191 53.220 53.050 -0.036 0.000 0.838 118 N CB -0.020 38.454 38.487 -0.022 0.000 0.994 118 N HN 0.300 nan 8.380 nan 0.000 0.489 119 D N 1.940 122.309 120.400 -0.052 0.000 2.389 119 D HA 0.046 4.686 4.640 0.000 0.000 0.247 119 D C -1.557 174.721 176.300 -0.036 0.000 1.128 119 D CA -1.325 52.650 54.000 -0.042 0.000 0.884 119 D CB 1.952 42.722 40.800 -0.050 0.000 1.194 119 D HN 0.053 nan 8.370 nan 0.000 0.441 120 P HA 0.005 nan 4.420 nan 0.000 0.251 120 P C 0.605 177.893 177.300 -0.020 0.000 1.251 120 P CA 0.408 63.497 63.100 -0.019 0.000 0.763 120 P CB -0.148 31.544 31.700 -0.013 0.000 1.067 121 L N -2.486 118.721 121.223 -0.027 0.000 3.259 121 L HA 0.726 5.067 4.340 0.000 0.000 0.292 121 L C 1.158 178.005 176.870 -0.039 0.000 1.219 121 L CA 0.037 54.861 54.840 -0.027 0.000 1.035 121 L CB -0.734 41.311 42.059 -0.023 0.000 1.424 121 L HN 0.075 nan 8.230 nan 0.000 0.603 122 A N 1.653 124.442 122.820 -0.052 0.000 2.498 122 A HA 0.469 4.790 4.320 0.000 0.000 0.239 122 A C 0.921 178.468 177.584 -0.062 0.000 1.068 122 A CA 0.390 52.382 52.037 -0.076 0.000 0.766 122 A CB -0.325 18.617 19.000 -0.098 0.000 1.003 122 A HN 1.082 nan 8.150 nan 0.000 0.497 123 N N 0.905 119.561 118.700 -0.073 0.000 2.328 123 N HA 0.065 4.805 4.740 0.000 0.000 0.277 123 N C 0.687 176.174 175.510 -0.038 0.000 1.286 123 N CA 0.085 53.106 53.050 -0.048 0.000 0.949 123 N CB 0.166 38.624 38.487 -0.047 0.000 1.136 123 N HN 0.653 nan 8.380 nan 0.000 0.550 124 D N -1.238 119.156 120.400 -0.010 0.000 2.351 124 D HA -0.156 4.484 4.640 0.000 0.000 0.216 124 D C 1.392 177.702 176.300 0.017 0.000 0.968 124 D CA 1.022 55.029 54.000 0.012 0.000 0.899 124 D CB -0.332 40.490 40.800 0.036 0.000 0.907 124 D HN 0.416 nan 8.370 nan 0.000 0.514 125 V N -2.554 117.343 119.914 -0.028 0.000 3.306 125 V HA 0.280 4.400 4.120 0.000 0.000 0.264 125 V C 2.503 178.623 176.094 0.044 0.000 1.149 125 V CA 0.653 62.932 62.300 -0.035 0.000 1.143 125 V CB -0.303 31.320 31.823 -0.334 0.000 0.767 125 V HN 0.194 nan 8.190 nan 0.000 0.476 126 A N 0.827 123.631 122.820 -0.026 0.000 1.892 126 A HA -0.257 4.063 4.320 0.000 0.000 0.218 126 A C 2.144 179.778 177.584 0.083 0.000 1.188 126 A CA 2.293 54.324 52.037 -0.011 0.000 0.631 126 A CB -0.742 18.226 19.000 -0.054 0.000 0.822 126 A HN 0.646 nan 8.150 nan 0.000 0.447 127 E N -0.300 119.935 120.200 0.059 0.000 2.097 127 E HA -0.218 4.132 4.350 0.000 0.000 0.196 127 E C 1.485 178.130 176.600 0.077 0.000 1.000 127 E CA 1.321 57.756 56.400 0.058 0.000 0.804 127 E CB -0.244 29.480 29.700 0.040 0.000 0.740 127 E HN 0.611 nan 8.360 nan 0.000 0.454 128 D N -0.391 120.069 120.400 0.100 0.000 2.144 128 D HA -0.158 4.482 4.640 0.000 0.000 0.200 128 D C 1.551 177.864 176.300 0.022 0.000 0.978 128 D CA 0.802 54.841 54.000 0.065 0.000 0.833 128 D CB -0.307 40.558 40.800 0.108 0.000 0.961 128 D HN 0.307 nan 8.370 nan 0.000 0.470 129 W N 1.033 122.299 121.300 -0.058 0.000 2.402 129 W HA -0.015 4.645 4.660 0.000 0.000 0.286 129 W C 2.263 178.748 176.519 -0.056 0.000 1.221 129 W CA 0.187 57.489 57.345 -0.072 0.000 1.257 129 W CB -0.103 29.277 29.460 -0.133 0.000 1.120 129 W HN -0.062 nan 8.180 nan 0.000 0.551 130 I N -0.023 120.640 120.570 0.155 0.000 2.296 130 I HA -0.146 4.024 4.170 0.000 0.000 0.242 130 I C 1.829 177.967 176.117 0.034 0.000 1.087 130 I CA 1.421 62.771 61.300 0.083 0.000 1.393 130 I CB -1.317 36.719 38.000 0.059 0.000 1.093 130 I HN -0.026 nan 8.210 nan 0.000 0.421 131 K N 0.441 120.854 120.400 0.022 0.000 2.305 131 K HA -0.012 4.308 4.320 0.000 0.000 0.199 131 K C 0.959 177.545 176.600 -0.022 0.000 1.047 131 K CA 0.483 56.771 56.287 0.001 0.000 0.976 131 K CB 0.074 32.577 32.500 0.005 0.000 0.765 131 K HN 0.286 nan 8.250 nan 0.000 0.474 132 N N 1.211 119.884 118.700 -0.044 0.000 2.664 132 N HA -0.012 4.728 4.740 0.000 0.000 0.287 132 N C 0.592 176.013 175.510 -0.149 0.000 1.869 132 N CA 0.029 53.030 53.050 -0.081 0.000 0.832 132 N CB 0.599 39.042 38.487 -0.074 0.000 1.293 132 N HN 0.156 nan 8.380 nan 0.000 0.498 133 E N 0.051 120.169 120.200 -0.137 0.000 2.130 133 E HA -0.292 4.058 4.350 0.000 0.000 0.196 133 E C 1.174 177.615 176.600 -0.265 0.000 0.998 133 E CA 1.169 57.443 56.400 -0.211 0.000 0.806 133 E CB -0.006 29.635 29.700 -0.099 0.000 0.738 133 E HN 0.550 nan 8.360 nan 0.000 0.459 134 Q N 0.394 120.087 119.800 -0.179 0.000 2.046 134 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 134 Q C 2.413 178.291 176.000 -0.203 0.000 0.975 134 Q CA 1.499 57.203 55.803 -0.166 0.000 0.836 134 Q CB -0.241 28.431 28.738 -0.109 0.000 0.896 134 Q HN 0.532 nan 8.270 nan 0.000 0.428 135 G N 0.229 108.912 108.800 -0.195 0.000 2.421 135 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 135 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 135 G C 1.434 176.160 174.900 -0.290 0.000 1.143 135 G CA 0.771 45.749 45.100 -0.202 0.000 0.784 135 G HN 0.403 nan 8.290 nan 0.000 0.541 136 A N 0.989 123.576 122.820 -0.389 0.000 1.873 136 A HA 0.030 4.350 4.320 0.000 0.000 0.215 136 A C 2.281 179.458 177.584 -0.679 0.000 1.186 136 A CA 1.872 53.569 52.037 -0.567 0.000 0.616 136 A CB -0.339 18.007 19.000 -1.091 0.000 0.823 136 A HN 0.345 nan 8.150 nan 0.000 0.442 137 K N -0.333 119.635 120.400 -0.720 0.000 2.148 137 K HA -0.014 4.306 4.320 0.000 0.000 0.204 137 K C 2.230 178.651 176.600 -0.299 0.000 1.050 137 K CA 0.984 56.955 56.287 -0.527 0.000 0.942 137 K CB -0.269 32.001 32.500 -0.383 0.000 0.724 137 K HN 0.448 nan 8.250 nan 0.000 0.446 138 A N 1.607 124.269 122.820 -0.263 0.000 1.930 138 A HA -0.189 4.131 4.320 0.000 0.000 0.217 138 A C 2.027 179.498 177.584 -0.189 0.000 1.175 138 A CA 1.642 53.571 52.037 -0.181 0.000 0.627 138 A CB -0.262 18.644 19.000 -0.156 0.000 0.815 138 A HN 0.096 nan 8.150 nan 0.000 0.443 139 K N 0.426 120.645 120.400 -0.302 0.000 2.097 139 K HA 0.080 4.400 4.320 0.000 0.000 0.205 139 K C 1.914 178.281 176.600 -0.388 0.000 1.050 139 K CA 1.597 57.608 56.287 -0.460 0.000 0.938 139 K CB -0.596 31.383 32.500 -0.867 0.000 0.718 139 K HN 0.288 nan 8.250 nan 0.000 0.442 140 A N 0.711 123.429 122.820 -0.170 0.000 1.902 140 A HA -0.149 4.172 4.320 0.000 0.000 0.217 140 A C 2.206 179.869 177.584 0.132 0.000 1.181 140 A CA 1.883 53.998 52.037 0.130 0.000 0.623 140 A CB -0.575 18.513 19.000 0.147 0.000 0.818 140 A HN 0.394 nan 8.150 nan 0.000 0.443 141 R N 0.217 120.718 120.500 0.001 0.000 2.092 141 R HA -0.112 4.228 4.340 0.000 0.000 0.231 141 R C 2.059 178.435 176.300 0.128 0.000 1.119 141 R CA 1.896 58.027 56.100 0.052 0.000 0.970 141 R CB -0.435 29.855 30.300 -0.017 0.000 0.864 141 R HN 0.676 nan 8.270 nan 0.000 0.440 142 E N -0.875 119.385 120.200 0.101 0.000 2.077 142 E HA -0.200 4.150 4.350 0.000 0.000 0.193 142 E C 1.206 178.001 176.600 0.326 0.000 0.989 142 E CA 1.295 57.787 56.400 0.154 0.000 0.800 142 E CB -0.174 29.591 29.700 0.110 0.000 0.746 142 E HN 0.424 nan 8.360 nan 0.000 0.452 143 W N 1.037 122.428 121.300 0.151 0.000 2.402 143 W HA -0.032 4.628 4.660 0.000 0.000 0.286 143 W C 2.397 179.118 176.519 0.338 0.000 1.221 143 W CA 1.347 58.883 57.345 0.319 0.000 1.257 143 W CB -0.865 28.862 29.460 0.445 0.000 1.120 143 W HN 0.108 nan 8.180 nan 0.000 0.551 144 T N -0.035 114.849 114.554 0.550 0.000 2.746 144 T HA -0.242 4.108 4.350 0.000 0.000 0.267 144 T C 1.846 176.667 174.700 0.201 0.000 1.039 144 T CA 1.898 64.265 62.100 0.445 0.000 1.142 144 T CB -0.179 68.972 68.868 0.472 0.000 0.866 144 T HN 0.126 nan 8.240 nan 0.000 0.444 145 K N 0.615 121.107 120.400 0.152 0.000 2.057 145 K HA -0.011 4.309 4.320 0.000 0.000 0.207 145 K C 2.158 178.734 176.600 -0.040 0.000 1.049 145 K CA 1.141 57.457 56.287 0.047 0.000 0.931 145 K CB -0.205 32.318 32.500 0.039 0.000 0.714 145 K HN 0.293 nan 8.250 nan 0.000 0.440 146 L N -0.777 120.378 121.223 -0.114 0.000 2.095 146 L HA -0.088 4.252 4.340 0.000 0.000 0.204 146 L C 1.781 178.340 176.870 -0.518 0.000 1.080 146 L CA 1.037 55.631 54.840 -0.409 0.000 0.759 146 L CB -0.211 41.391 42.059 -0.761 0.000 0.914 146 L HN 0.221 nan 8.230 nan 0.000 0.439 147 Y N -0.533 119.773 120.300 0.010 0.000 2.535 147 Y HA 0.376 4.926 4.550 0.000 0.000 0.266 147 Y C 1.398 177.278 175.900 -0.032 0.000 1.088 147 Y CA -0.310 57.781 58.100 -0.015 0.000 1.285 147 Y CB 0.130 38.581 38.460 -0.015 0.000 1.166 147 Y HN -0.033 nan 8.280 nan 0.000 0.525 148 A N 1.116 123.963 122.820 0.046 0.000 2.340 148 A HA 0.638 4.958 4.320 0.000 0.000 0.268 148 A C -0.108 177.384 177.584 -0.154 0.000 1.100 148 A CA -0.108 51.801 52.037 -0.212 0.000 0.803 148 A CB 0.366 18.998 19.000 -0.613 0.000 1.043 148 A HN 0.299 nan 8.150 nan 0.000 0.488 149 K N 0.000 120.299 120.400 -0.168 0.000 2.780 149 K HA 0.000 4.320 4.320 0.000 0.000 0.191 149 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 149 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543