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 2hqu_1_A DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRXXX RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQALDDTER GSGGFGSTGK N 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.325 176.300 0.042 0.000 1.140 24 M CA 0.000 55.322 55.300 0.036 0.000 0.988 24 M CB 0.000 nan 32.600 nan 0.000 1.302 25 Q N 0.380 120.202 119.800 0.038 0.000 2.305 25 Q HA 0.812 5.135 4.340 -0.029 0.000 0.271 25 Q C -1.125 174.894 176.000 0.030 0.000 1.046 25 Q CA -0.405 55.419 55.803 0.036 0.000 0.798 25 Q CB 1.668 30.423 28.738 0.029 0.000 1.286 25 Q HN 1.242 nan 8.270 nan 0.000 0.435 26 L N 3.226 124.461 121.223 0.020 0.000 2.264 26 L HA 0.517 4.839 4.340 -0.029 0.000 0.287 26 L C -0.307 176.583 176.870 0.035 0.000 1.039 26 L CA -0.470 54.370 54.840 0.000 0.000 0.829 26 L CB 0.972 42.975 42.059 -0.092 0.000 1.211 26 L HN 0.804 nan 8.230 nan 0.000 0.427 27 R N 4.964 125.495 120.500 0.051 0.000 2.349 27 R HA 0.492 4.815 4.340 -0.029 0.000 0.299 27 R C -0.920 175.462 176.300 0.137 0.000 1.027 27 R CA -0.298 55.838 56.100 0.060 0.000 0.958 27 R CB 1.368 31.673 30.300 0.007 0.000 1.047 27 R HN 0.468 nan 8.270 nan 0.000 0.468 28 F N -0.428 119.487 119.950 -0.058 0.000 2.599 28 F HA 0.824 5.334 4.527 -0.028 0.000 0.311 28 F C -1.443 174.332 175.800 -0.042 0.000 1.076 28 F CA -1.166 56.805 58.000 -0.049 0.000 0.937 28 F CB 1.688 40.652 39.000 -0.060 0.000 1.282 28 F HN 0.505 nan 8.300 nan 0.000 0.460 29 A N 3.159 125.872 122.820 -0.179 0.000 2.365 29 A HA 0.741 5.044 4.320 -0.029 0.000 0.318 29 A C -0.861 176.698 177.584 -0.042 0.000 1.091 29 A CA -1.163 50.714 52.037 -0.265 0.000 0.763 29 A CB 1.223 20.132 19.000 -0.151 0.000 1.248 29 A HN 0.893 nan 8.150 nan 0.000 0.442 30 R N 1.727 122.187 120.500 -0.065 0.000 2.347 30 R HA 0.285 4.607 4.340 -0.029 0.000 0.304 30 R C 0.155 176.463 176.300 0.014 0.000 1.072 30 R CA -0.224 55.910 56.100 0.055 0.000 0.980 30 R CB 0.566 30.892 30.300 0.044 0.000 0.986 30 R HN 0.720 nan 8.270 nan 0.000 0.448 31 L N 1.147 122.395 121.223 0.042 0.000 2.509 31 L HA 0.038 4.360 4.340 -0.029 0.000 0.222 31 L C 0.733 177.614 176.870 0.017 0.000 1.123 31 L CA 0.360 55.217 54.840 0.028 0.000 0.856 31 L CB -0.095 41.994 42.059 0.051 0.000 0.985 31 L HN 0.700 nan 8.230 nan 0.000 0.456 32 S N -2.629 113.072 115.700 0.001 0.000 2.688 32 S HA 0.265 4.718 4.470 -0.029 0.000 0.275 32 S C 0.214 174.740 174.600 -0.123 0.000 1.175 32 S CA -0.826 57.333 58.200 -0.068 0.000 0.818 32 S CB 1.226 64.393 63.200 -0.054 0.000 1.157 32 S HN -0.011 nan 8.310 nan 0.000 0.482 33 E N 0.377 120.423 120.200 -0.256 0.000 2.511 33 E HA 0.001 4.334 4.350 -0.029 0.000 0.196 33 E C 0.553 177.057 176.600 -0.160 0.000 1.066 33 E CA 0.606 56.879 56.400 -0.212 0.000 0.871 33 E CB -0.377 29.195 29.700 -0.213 0.000 0.863 33 E HN 0.641 nan 8.360 nan 0.000 0.520 34 H N 0.145 119.171 119.070 -0.074 0.000 2.553 34 H HA 0.332 4.874 4.556 -0.023 0.000 0.265 34 H C 0.734 175.972 175.328 -0.150 0.000 0.964 34 H CA 0.056 56.009 56.048 -0.158 0.000 1.156 34 H CB 0.030 29.586 29.762 -0.343 0.000 1.411 34 H HN 0.043 nan 8.280 nan 0.000 0.558 35 A N 1.190 124.014 122.820 0.007 0.000 2.351 35 A HA 0.436 4.738 4.320 -0.029 0.000 0.257 35 A C 0.216 177.787 177.584 -0.022 0.000 1.087 35 A CA -0.054 51.992 52.037 0.015 0.000 0.798 35 A CB 0.323 19.364 19.000 0.069 0.000 1.033 35 A HN 0.190 nan 8.150 nan 0.000 0.488 36 T N 1.311 115.815 114.554 -0.084 0.000 2.841 36 T HA 0.593 4.925 4.350 -0.029 0.000 0.283 36 T C 0.170 174.703 174.700 -0.278 0.000 1.000 36 T CA 0.215 62.153 62.100 -0.271 0.000 0.977 36 T CB 1.577 70.042 68.868 -0.673 0.000 0.979 36 T HN 1.143 nan 8.240 nan 0.000 0.446 37 A N 4.527 127.200 122.820 -0.245 0.000 2.522 37 A HA 0.446 4.749 4.320 -0.029 0.000 0.256 37 A C -2.207 175.196 177.584 -0.301 0.000 1.086 37 A CA -0.882 50.940 52.037 -0.358 0.000 0.763 37 A CB -0.713 18.243 19.000 -0.073 0.000 1.024 37 A HN 0.500 nan 8.150 nan 0.000 0.502 38 P HA 0.158 nan 4.420 nan 0.000 0.266 38 P C 0.120 177.557 177.300 0.228 0.000 1.193 38 P CA 0.547 63.684 63.100 0.063 0.000 0.770 38 P CB 0.554 32.170 31.700 -0.140 0.000 0.836 39 T N -0.309 114.489 114.554 0.406 0.000 2.906 39 T HA 0.585 4.917 4.350 -0.029 0.000 0.295 39 T C -0.379 174.412 174.700 0.152 0.000 1.061 39 T CA -1.094 61.199 62.100 0.321 0.000 1.000 39 T CB 1.992 71.015 68.868 0.259 0.000 1.103 39 T HN 0.269 nan 8.240 nan 0.000 0.486 45 A N 0.445 123.198 122.820 -0.111 0.000 2.477 45 A HA 0.711 5.013 4.320 -0.029 0.000 0.246 45 A C 1.647 179.146 177.584 -0.143 0.000 1.078 45 A CA 0.481 52.445 52.037 -0.122 0.000 0.770 45 A CB 0.365 19.280 19.000 -0.142 0.000 1.011 45 A HN 0.732 nan 8.150 nan 0.000 0.494 46 A N 2.637 125.392 122.820 -0.109 0.000 2.015 46 A HA 0.357 4.660 4.320 -0.029 0.000 0.219 46 A C 1.263 178.783 177.584 -0.107 0.000 1.163 46 A CA 1.470 53.449 52.037 -0.097 0.000 0.646 46 A CB -0.423 18.533 19.000 -0.073 0.000 0.806 46 A HN 1.507 nan 8.150 nan 0.000 0.448 47 G N -2.248 106.479 108.800 -0.122 0.000 2.482 47 G HA2 0.515 4.457 3.960 -0.029 0.000 0.317 47 G HA3 0.515 4.457 3.960 -0.029 0.000 0.317 47 G C -1.194 173.612 174.900 -0.156 0.000 1.241 47 G CA -0.574 44.472 45.100 -0.090 0.000 0.967 47 G HN 0.133 nan 8.290 nan 0.000 0.482 48 Y N 1.283 121.554 120.300 -0.049 0.000 2.365 48 Y HA 0.164 4.695 4.550 -0.031 0.000 0.340 48 Y C 0.453 176.317 175.900 -0.060 0.000 1.016 48 Y CA -0.363 57.711 58.100 -0.044 0.000 1.196 48 Y CB 1.037 39.470 38.460 -0.046 0.000 1.167 48 Y HN 0.350 nan 8.280 nan 0.000 0.509 49 D N 4.469 124.899 120.400 0.051 0.000 2.425 49 D HA 0.124 4.747 4.640 -0.029 0.000 0.247 49 D C -0.352 175.891 176.300 -0.094 0.000 1.147 49 D CA 0.302 54.250 54.000 -0.087 0.000 0.879 49 D CB 0.902 41.571 40.800 -0.219 0.000 1.179 49 D HN 0.423 nan 8.370 nan 0.000 0.456 50 L N 2.703 123.860 121.223 -0.109 0.000 2.289 50 L HA 0.300 4.622 4.340 -0.029 0.000 0.285 50 L C -0.319 176.489 176.870 -0.104 0.000 1.049 50 L CA -0.831 53.993 54.840 -0.027 0.000 0.804 50 L CB 0.536 42.594 42.059 -0.001 0.000 1.195 50 L HN 0.269 nan 8.230 nan 0.000 0.428 51 Y N 1.242 121.537 120.300 -0.009 0.000 2.328 51 Y HA 0.190 4.717 4.550 -0.037 0.000 0.337 51 Y C 0.835 176.745 175.900 0.016 0.000 1.008 51 Y CA -0.207 57.895 58.100 0.004 0.000 1.129 51 Y CB 1.899 40.353 38.460 -0.009 0.000 1.185 51 Y HN 0.554 nan 8.280 nan 0.000 0.476 52 S N 1.992 117.787 115.700 0.160 0.000 2.560 52 S HA 0.216 4.668 4.470 -0.029 0.000 0.284 52 S C 1.030 175.696 174.600 0.110 0.000 1.327 52 S CA 0.107 58.404 58.200 0.161 0.000 1.055 52 S CB 0.619 63.939 63.200 0.200 0.000 0.868 52 S HN 0.877 nan 8.310 nan 0.000 0.506 53 A N 4.304 127.151 122.820 0.046 0.000 2.081 53 A HA 0.339 4.641 4.320 -0.029 0.000 0.214 53 A C -0.092 177.109 177.584 -0.638 0.000 1.158 53 A CA 0.479 52.336 52.037 -0.301 0.000 0.724 53 A CB -0.081 18.648 19.000 -0.451 0.000 0.826 53 A HN 0.820 nan 8.150 nan 0.000 0.463 54 Y N -0.979 119.386 120.300 0.109 0.000 2.665 54 Y HA 0.507 5.037 4.550 -0.033 0.000 0.336 54 Y C -0.969 174.805 175.900 -0.209 0.000 1.085 54 Y CA -1.846 56.165 58.100 -0.150 0.000 1.096 54 Y CB 0.703 38.963 38.460 -0.334 0.000 1.301 54 Y HN -0.061 nan 8.280 nan 0.000 0.493 55 D N 0.621 120.923 120.400 -0.163 0.000 2.264 55 D HA 0.300 4.922 4.640 -0.029 0.000 0.250 55 D C -1.345 174.716 176.300 -0.397 0.000 1.113 55 D CA 0.251 54.150 54.000 -0.168 0.000 0.871 55 D CB 0.379 41.109 40.800 -0.117 0.000 1.167 55 D HN 0.312 nan 8.370 nan 0.000 0.447 56 Y N -0.085 120.227 120.300 0.021 0.000 2.477 56 Y HA 0.409 4.939 4.550 -0.033 0.000 0.347 56 Y C 0.286 176.179 175.900 -0.012 0.000 0.981 56 Y CA -0.937 57.174 58.100 0.018 0.000 1.033 56 Y CB 2.148 40.636 38.460 0.047 0.000 1.245 56 Y HN 0.036 nan 8.280 nan 0.000 0.455 57 T N 4.607 119.245 114.554 0.140 0.000 2.772 57 T HA 0.539 4.871 4.350 -0.029 0.000 0.288 57 T C -0.411 174.352 174.700 0.105 0.000 0.994 57 T CA -0.494 61.653 62.100 0.078 0.000 0.951 57 T CB 0.042 68.927 68.868 0.029 0.000 0.933 57 T HN 0.361 nan 8.240 nan 0.000 0.447 58 I N 5.521 126.162 120.570 0.118 0.000 2.330 58 I HA 0.304 4.457 4.170 -0.029 0.000 0.286 58 I C -2.332 173.833 176.117 0.080 0.000 1.025 58 I CA -2.603 58.759 61.300 0.103 0.000 1.197 58 I CB 1.161 39.236 38.000 0.124 0.000 1.358 58 I HN 0.251 nan 8.210 nan 0.000 0.467 59 P HA 0.073 nan 4.420 nan 0.000 0.270 59 P C -2.404 174.902 177.300 0.010 0.000 1.227 59 P CA -0.866 62.252 63.100 0.029 0.000 0.788 59 P CB -0.295 31.414 31.700 0.015 0.000 0.926 60 P HA -0.033 nan 4.420 nan 0.000 0.266 60 P C 0.165 177.434 177.300 -0.053 0.000 1.195 60 P CA 0.509 63.601 63.100 -0.012 0.000 0.768 60 P CB 0.004 31.710 31.700 0.011 0.000 0.838 61 M N -0.970 118.565 119.600 -0.107 0.000 2.302 61 M HA -0.183 4.279 4.480 -0.029 0.000 0.200 61 M C -0.077 176.132 176.300 -0.153 0.000 0.366 61 M CA 1.352 56.570 55.300 -0.136 0.000 0.440 61 M CB -1.969 30.593 32.600 -0.063 0.000 1.475 61 M HN 0.521 nan 8.290 nan 0.000 0.905 62 E N 0.330 120.424 120.200 -0.176 0.000 2.446 62 E HA 0.708 5.041 4.350 -0.029 0.000 0.276 62 E C -0.286 176.239 176.600 -0.125 0.000 0.969 62 E CA -0.675 55.648 56.400 -0.128 0.000 0.800 62 E CB 2.349 32.018 29.700 -0.053 0.000 1.341 62 E HN 0.263 nan 8.360 nan 0.000 0.460 63 K N -0.390 119.989 120.400 -0.035 0.000 2.433 63 K HA 0.909 5.212 4.320 -0.029 0.000 0.252 63 K C -1.370 175.250 176.600 0.033 0.000 1.015 63 K CA -0.880 55.446 56.287 0.064 0.000 0.860 63 K CB 2.033 34.699 32.500 0.277 0.000 1.359 63 K HN 0.417 nan 8.250 nan 0.000 0.452 64 A N 0.494 123.314 122.820 -0.000 0.000 2.589 64 A HA 0.489 4.792 4.320 -0.029 0.000 0.296 64 A C -1.497 176.008 177.584 -0.131 0.000 1.062 64 A CA -0.778 51.224 52.037 -0.058 0.000 0.686 64 A CB 1.717 20.666 19.000 -0.085 0.000 1.282 64 A HN 0.310 nan 8.150 nan 0.000 0.404 65 V N 2.312 122.150 119.914 -0.126 0.000 2.334 65 V HA 0.306 4.409 4.120 -0.029 0.000 0.267 65 V C -0.043 175.892 176.094 -0.266 0.000 1.040 65 V CA -0.389 61.829 62.300 -0.137 0.000 0.866 65 V CB 0.969 32.765 31.823 -0.046 0.000 1.019 65 V HN 0.603 nan 8.190 nan 0.000 0.468 66 V N 6.631 126.338 119.914 -0.346 0.000 2.385 66 V HA 0.254 4.356 4.120 -0.029 0.000 0.269 66 V C 0.538 176.582 176.094 -0.082 0.000 1.043 66 V CA -0.737 61.259 62.300 -0.506 0.000 0.906 66 V CB 1.150 32.709 31.823 -0.439 0.000 0.995 66 V HN 0.790 nan 8.190 nan 0.000 0.467 67 K N 2.807 123.303 120.400 0.159 0.000 2.298 67 K HA 0.227 4.529 4.320 -0.029 0.000 0.280 67 K C 1.154 177.893 176.600 0.231 0.000 1.032 67 K CA 0.148 56.590 56.287 0.259 0.000 0.958 67 K CB 1.002 33.751 32.500 0.414 0.000 0.978 67 K HN 0.844 nan 8.250 nan 0.000 0.472 68 T N -2.006 112.645 114.554 0.161 0.000 3.051 68 T HA -0.025 4.307 4.350 -0.029 0.000 0.255 68 T C 0.196 174.967 174.700 0.118 0.000 1.085 68 T CA 0.030 62.206 62.100 0.127 0.000 1.109 68 T CB -0.067 68.865 68.868 0.106 0.000 0.921 68 T HN 0.652 nan 8.240 nan 0.000 0.488 69 D N 1.403 121.896 120.400 0.155 0.000 2.837 69 D HA -0.125 4.497 4.640 -0.029 0.000 0.230 69 D C -0.101 176.273 176.300 0.123 0.000 1.152 69 D CA 1.027 55.113 54.000 0.143 0.000 0.736 69 D CB -1.797 39.075 40.800 0.121 0.000 1.084 69 D HN 0.876 nan 8.370 nan 0.000 0.429 70 I N -2.474 118.178 120.570 0.137 0.000 2.646 70 I HA 0.575 4.727 4.170 -0.029 0.000 0.299 70 I C -0.239 175.962 176.117 0.140 0.000 1.036 70 I CA -1.031 60.370 61.300 0.170 0.000 1.074 70 I CB 1.980 40.102 38.000 0.202 0.000 1.258 70 I HN -0.138 nan 8.210 nan 0.000 0.430 71 Q N 6.085 125.959 119.800 0.123 0.000 2.342 71 Q HA 0.769 5.092 4.340 -0.029 0.000 0.267 71 Q C -0.945 175.120 176.000 0.108 0.000 1.038 71 Q CA -0.898 54.941 55.803 0.061 0.000 0.832 71 Q CB 2.807 31.525 28.738 -0.033 0.000 1.323 71 Q HN 0.840 nan 8.270 nan 0.000 0.448 72 I N -1.797 118.835 120.570 0.104 0.000 2.646 72 I HA 0.883 5.035 4.170 -0.029 0.000 0.299 72 I C -1.046 175.122 176.117 0.085 0.000 1.036 72 I CA -1.357 60.013 61.300 0.118 0.000 1.074 72 I CB 2.269 40.341 38.000 0.120 0.000 1.258 72 I HN 0.719 nan 8.210 nan 0.000 0.430 73 A N 6.857 129.719 122.820 0.070 0.000 2.508 73 A HA 0.656 4.959 4.320 -0.029 0.000 0.336 73 A C -0.392 177.226 177.584 0.058 0.000 1.360 73 A CA -0.512 51.557 52.037 0.055 0.000 0.841 73 A CB -0.011 19.006 19.000 0.029 0.000 1.136 73 A HN 0.731 nan 8.150 nan 0.000 0.489 74 L N 3.553 124.821 121.223 0.074 0.000 2.483 74 L HA 0.234 4.556 4.340 -0.029 0.000 0.276 74 L C -1.491 175.415 176.870 0.061 0.000 1.213 74 L CA -1.145 53.735 54.840 0.068 0.000 0.843 74 L CB 0.103 42.215 42.059 0.088 0.000 1.107 74 L HN 0.468 nan 8.230 nan 0.000 0.487 75 P HA 0.040 nan 4.420 nan 0.000 0.270 75 P C -0.594 176.746 177.300 0.066 0.000 1.223 75 P CA -0.368 62.762 63.100 0.049 0.000 0.785 75 P CB 0.480 32.206 31.700 0.043 0.000 0.923 76 S N -0.076 115.659 115.700 0.058 0.000 2.572 76 S HA 0.369 4.821 4.470 -0.029 0.000 0.279 76 S C 1.419 176.087 174.600 0.114 0.000 1.341 76 S CA 0.862 59.104 58.200 0.070 0.000 1.043 76 S CB -0.224 63.000 63.200 0.040 0.000 0.887 76 S HN 0.937 nan 8.310 nan 0.000 0.516 77 G N 0.215 109.138 108.800 0.206 0.000 2.143 77 G HA2 -0.252 3.690 3.960 -0.029 0.000 0.248 77 G HA3 -0.252 3.690 3.960 -0.029 0.000 0.248 77 G C 0.189 175.202 174.900 0.189 0.000 0.991 77 G CA 0.074 45.332 45.100 0.262 0.000 0.689 77 G HN 1.464 nan 8.290 nan 0.000 0.522 78 C N -1.370 118.056 119.300 0.209 0.000 3.090 78 C HA 0.957 5.400 4.460 -0.029 0.000 0.305 78 C C -0.270 174.853 174.990 0.221 0.000 1.292 78 C CA -1.242 57.854 59.018 0.129 0.000 1.482 78 C CB 1.191 28.945 27.740 0.022 0.000 1.897 78 C HN 1.450 nan 8.230 nan 0.000 0.469 79 Y N 0.438 120.769 120.300 0.051 0.000 2.621 79 Y HA 0.838 5.370 4.550 -0.029 0.000 0.334 79 Y C 0.027 175.948 175.900 0.036 0.000 1.074 79 Y CA -0.785 57.349 58.100 0.057 0.000 1.149 79 Y CB 1.120 39.601 38.460 0.035 0.000 1.302 79 Y HN 1.130 nan 8.280 nan 0.000 0.501 80 G N 2.215 110.998 108.800 -0.029 0.000 2.415 80 G HA2 0.422 4.364 3.960 -0.029 0.000 0.317 80 G HA3 0.422 4.364 3.960 -0.029 0.000 0.317 80 G C -1.214 173.635 174.900 -0.085 0.000 1.152 80 G CA -1.073 43.959 45.100 -0.114 0.000 0.956 80 G HN 0.813 nan 8.290 nan 0.000 0.458 81 R N 2.829 123.168 120.500 -0.267 0.000 2.265 81 R HA 0.386 4.708 4.340 -0.029 0.000 0.314 81 R C -0.466 175.818 176.300 -0.027 0.000 1.053 81 R CA -0.492 55.579 56.100 -0.049 0.000 0.931 81 R CB 1.008 31.258 30.300 -0.085 0.000 1.024 81 R HN 0.253 nan 8.270 nan 0.000 0.457 82 V N 4.520 124.438 119.914 0.007 0.000 2.427 82 V HA 0.379 4.482 4.120 -0.029 0.000 0.268 82 V C 0.276 176.354 176.094 -0.026 0.000 1.046 82 V CA -0.273 62.016 62.300 -0.019 0.000 0.970 82 V CB 0.772 32.575 31.823 -0.033 0.000 1.001 82 V HN 0.895 nan 8.190 nan 0.000 0.476 83 A N 8.296 131.097 122.820 -0.031 0.000 2.355 83 A HA 0.924 5.226 4.320 -0.029 0.000 0.324 83 A C -2.658 174.906 177.584 -0.033 0.000 1.117 83 A CA -2.032 49.988 52.037 -0.028 0.000 0.785 83 A CB 1.498 20.481 19.000 -0.029 0.000 1.254 83 A HN 0.604 nan 8.150 nan 0.000 0.453 84 P HA 0.176 nan 4.420 nan 0.000 0.271 84 P C -0.705 176.582 177.300 -0.021 0.000 1.216 84 P CA 0.045 63.133 63.100 -0.020 0.000 0.776 84 P CB 0.543 32.247 31.700 0.006 0.000 0.881 85 R N 1.137 121.623 120.500 -0.024 0.000 2.490 85 R HA 0.181 4.504 4.340 -0.029 0.000 0.278 85 R C 1.678 177.973 176.300 -0.009 0.000 1.069 85 R CA -0.250 55.837 56.100 -0.021 0.000 1.080 85 R CB 0.273 30.559 30.300 -0.023 0.000 1.030 85 R HN 0.529 nan 8.270 nan 0.000 0.491 86 S N 1.129 116.822 115.700 -0.012 0.000 2.436 86 S HA -0.069 4.383 4.470 -0.029 0.000 0.228 86 S C 1.885 176.479 174.600 -0.010 0.000 1.014 86 S CA 0.644 58.836 58.200 -0.012 0.000 0.950 86 S CB -0.054 63.134 63.200 -0.020 0.000 0.784 86 S HN 0.779 nan 8.310 nan 0.000 0.504 87 G N 2.276 111.077 108.800 0.002 0.000 2.404 87 G HA2 -0.006 3.937 3.960 -0.029 0.000 0.215 87 G HA3 -0.006 3.937 3.960 -0.029 0.000 0.215 87 G C 1.443 176.371 174.900 0.046 0.000 1.174 87 G CA 0.866 45.976 45.100 0.017 0.000 0.780 87 G HN 0.504 nan 8.290 nan 0.000 0.537 88 L N 0.629 121.894 121.223 0.070 0.000 2.093 88 L HA 0.034 4.356 4.340 -0.029 0.000 0.208 88 L C 3.377 180.266 176.870 0.030 0.000 1.085 88 L CA 0.809 55.706 54.840 0.095 0.000 0.755 88 L CB -0.408 41.650 42.059 -0.001 0.000 0.904 88 L HN 0.300 nan 8.230 nan 0.000 0.435 89 A N 0.349 123.179 122.820 0.017 0.000 1.858 89 A HA -0.152 4.150 4.320 -0.029 0.000 0.216 89 A C 2.540 180.112 177.584 -0.020 0.000 1.190 89 A CA 1.828 53.886 52.037 0.034 0.000 0.617 89 A CB -0.721 18.298 19.000 0.032 0.000 0.827 89 A HN 0.373 nan 8.150 nan 0.000 0.443 90 A N -0.344 122.444 122.820 -0.053 0.000 1.898 90 A HA -0.097 4.205 4.320 -0.029 0.000 0.216 90 A C 2.114 179.615 177.584 -0.138 0.000 1.181 90 A CA 1.755 53.732 52.037 -0.099 0.000 0.620 90 A CB -0.331 18.621 19.000 -0.080 0.000 0.819 90 A HN 0.553 nan 8.150 nan 0.000 0.442 91 K N -1.582 118.714 120.400 -0.174 0.000 2.137 91 K HA 0.042 4.345 4.320 -0.029 0.000 0.202 91 K C 1.025 177.361 176.600 -0.440 0.000 1.052 91 K CA 1.158 57.228 56.287 -0.363 0.000 0.961 91 K CB 0.002 32.164 32.500 -0.563 0.000 0.741 91 K HN 0.578 nan 8.250 nan 0.000 0.452 92 H N -1.522 117.562 119.070 0.023 0.000 3.058 92 H HA 0.139 4.682 4.556 -0.021 0.000 0.266 92 H C -0.412 174.982 175.328 0.109 0.000 1.135 92 H CA -0.297 55.773 56.048 0.036 0.000 1.174 92 H CB 0.658 30.369 29.762 -0.086 0.000 1.581 92 H HN 0.024 nan 8.280 nan 0.000 0.553 93 F N 1.527 121.486 119.950 0.016 0.000 3.080 93 F HA -0.218 4.289 4.527 -0.032 0.000 0.292 93 F C -0.767 175.066 175.800 0.056 0.000 0.891 93 F CA -0.356 57.680 58.000 0.059 0.000 1.086 93 F CB -1.526 37.535 39.000 0.101 0.000 1.095 93 F HN -0.001 nan 8.300 nan 0.000 0.633 94 I N 1.130 121.807 120.570 0.178 0.000 2.396 94 I HA 0.353 4.505 4.170 -0.029 0.000 0.292 94 I C 0.441 176.635 176.117 0.129 0.000 0.999 94 I CA -0.095 61.207 61.300 0.003 0.000 1.310 94 I CB 1.453 39.292 38.000 -0.269 0.000 1.404 94 I HN 0.118 nan 8.210 nan 0.000 0.496 95 D N 4.170 124.660 120.400 0.150 0.000 2.581 95 D HA 0.500 5.123 4.640 -0.029 0.000 0.232 95 D C -1.290 175.012 176.300 0.004 0.000 1.143 95 D CA -0.304 53.809 54.000 0.189 0.000 0.881 95 D CB 2.539 43.620 40.800 0.470 0.000 1.500 95 D HN 0.093 nan 8.370 nan 0.000 0.458 96 V N 1.931 121.810 119.914 -0.060 0.000 2.370 96 V HA 0.721 4.823 4.120 -0.029 0.000 0.279 96 V C 1.051 176.937 176.094 -0.345 0.000 1.029 96 V CA -0.340 61.823 62.300 -0.229 0.000 0.870 96 V CB 1.096 32.840 31.823 -0.132 0.000 0.984 96 V HN 0.614 nan 8.190 nan 0.000 0.451 97 G N 2.827 111.135 108.800 -0.821 0.000 2.535 97 G HA2 0.656 4.598 3.960 -0.029 0.000 0.303 97 G HA3 0.656 4.598 3.960 -0.029 0.000 0.303 97 G C 0.492 175.194 174.900 -0.330 0.000 1.237 97 G CA 0.350 45.003 45.100 -0.744 0.000 0.986 97 G HN 1.464 nan 8.290 nan 0.000 0.494 98 A N -0.973 121.762 122.820 -0.142 0.000 5.308 98 A HA 0.270 4.572 4.320 -0.029 0.000 0.321 98 A C 2.193 179.739 177.584 -0.062 0.000 1.849 98 A CA 3.172 55.162 52.037 -0.080 0.000 0.713 98 A CB -1.400 17.540 19.000 -0.100 0.000 1.360 98 A HN 2.922 nan 8.150 nan 0.000 0.384 99 G N -4.103 104.659 108.800 -0.063 0.000 2.168 99 G HA2 0.189 4.131 3.960 -0.029 0.000 0.197 99 G HA3 0.189 4.131 3.960 -0.029 0.000 0.197 99 G C 0.231 175.162 174.900 0.051 0.000 0.997 99 G CA 0.613 45.700 45.100 -0.022 0.000 0.658 99 G HN 2.002 nan 8.290 nan 0.000 0.513 100 V N 3.311 123.234 119.914 0.015 0.000 2.270 100 V HA 0.415 4.517 4.120 -0.029 0.000 0.263 100 V C 0.506 176.616 176.094 0.026 0.000 1.066 100 V CA -0.847 61.483 62.300 0.049 0.000 0.857 100 V CB 0.894 32.652 31.823 -0.109 0.000 1.099 100 V HN 0.290 nan 8.190 nan 0.000 0.476 101 I N 3.608 124.254 120.570 0.127 0.000 2.301 101 I HA 0.307 4.459 4.170 -0.029 0.000 0.292 101 I C 0.414 176.633 176.117 0.170 0.000 1.046 101 I CA -0.051 61.283 61.300 0.056 0.000 1.282 101 I CB 0.697 38.736 38.000 0.065 0.000 1.409 101 I HN 0.494 nan 8.210 nan 0.000 0.484 102 D N 5.970 126.438 120.400 0.113 0.000 2.341 102 D HA 0.043 4.665 4.640 -0.029 0.000 0.245 102 D C 1.094 177.522 176.300 0.213 0.000 1.106 102 D CA -0.235 53.868 54.000 0.172 0.000 0.905 102 D CB 1.693 42.566 40.800 0.123 0.000 1.202 102 D HN 0.501 nan 8.370 nan 0.000 0.426 103 E N 0.496 120.828 120.200 0.220 0.000 2.208 103 E HA -0.242 4.091 4.350 -0.029 0.000 0.202 103 E C 0.829 177.509 176.600 0.133 0.000 1.014 103 E CA 1.399 57.903 56.400 0.172 0.000 0.819 103 E CB 0.199 29.992 29.700 0.156 0.000 0.735 103 E HN 0.471 nan 8.360 nan 0.000 0.469 104 D N -1.239 119.244 120.400 0.138 0.000 2.369 104 D HA -0.099 4.523 4.640 -0.029 0.000 0.211 104 D C 0.017 176.406 176.300 0.150 0.000 1.077 104 D CA -0.325 53.740 54.000 0.107 0.000 0.842 104 D CB -0.527 40.316 40.800 0.072 0.000 0.947 104 D HN 0.082 nan 8.370 nan 0.000 0.509 105 Y N 1.770 122.100 120.300 0.051 0.000 2.442 105 Y HA 0.299 4.830 4.550 -0.031 0.000 0.330 105 Y C 0.827 176.753 175.900 0.043 0.000 1.129 105 Y CA -0.130 57.998 58.100 0.047 0.000 1.365 105 Y CB 0.792 39.285 38.460 0.055 0.000 1.233 105 Y HN -0.274 nan 8.280 nan 0.000 0.529 106 R N 3.695 123.910 120.500 -0.474 0.000 2.531 106 R HA 0.260 4.582 4.340 -0.029 0.000 0.316 106 R C 0.526 176.477 176.300 -0.582 0.000 0.955 106 R CA 0.336 56.199 56.100 -0.395 0.000 1.120 106 R CB 0.406 30.596 30.300 -0.183 0.000 1.361 106 R HN 0.859 nan 8.270 nan 0.000 0.534 107 G N 0.600 108.653 108.800 -1.245 0.000 2.525 107 G HA2 0.008 3.951 3.960 -0.029 0.000 0.287 107 G HA3 0.008 3.951 3.960 -0.029 0.000 0.287 107 G C -0.104 174.565 174.900 -0.385 0.000 1.350 107 G CA -0.422 44.238 45.100 -0.734 0.000 1.039 107 G HN 0.054 nan 8.290 nan 0.000 0.513 108 N N -0.331 118.366 118.700 -0.004 0.000 2.414 108 N HA -0.011 4.712 4.740 -0.029 0.000 0.268 108 N C 0.316 176.027 175.510 0.335 0.000 1.286 108 N CA -0.076 53.066 53.050 0.153 0.000 0.896 108 N CB 0.626 39.206 38.487 0.156 0.000 1.093 108 N HN 0.079 nan 8.380 nan 0.000 0.480 109 V N 2.916 123.011 119.914 0.301 0.000 2.450 109 V HA 0.237 4.339 4.120 -0.029 0.000 0.281 109 V C 1.280 177.467 176.094 0.156 0.000 1.019 109 V CA -0.214 62.251 62.300 0.274 0.000 1.062 109 V CB 0.336 32.270 31.823 0.186 0.000 0.979 109 V HN 0.678 nan 8.190 nan 0.000 0.477 110 G N 3.895 112.753 108.800 0.097 0.000 2.379 110 G HA2 0.573 4.516 3.960 -0.029 0.000 0.327 110 G HA3 0.573 4.516 3.960 -0.029 0.000 0.327 110 G C -0.940 173.945 174.900 -0.026 0.000 1.145 110 G CA -0.479 44.645 45.100 0.039 0.000 0.905 110 G HN 0.544 nan 8.290 nan 0.000 0.466 111 V N 2.692 122.573 119.914 -0.055 0.000 2.350 111 V HA 0.192 4.295 4.120 -0.029 0.000 0.276 111 V C 0.171 176.172 176.094 -0.156 0.000 1.028 111 V CA -0.663 61.578 62.300 -0.099 0.000 0.860 111 V CB 1.421 33.193 31.823 -0.085 0.000 0.990 111 V HN 0.509 nan 8.190 nan 0.000 0.453 112 V N 7.323 127.117 119.914 -0.201 0.000 2.370 112 V HA 0.248 4.351 4.120 -0.029 0.000 0.257 112 V C 0.207 176.066 176.094 -0.392 0.000 1.064 112 V CA -0.055 62.077 62.300 -0.280 0.000 0.975 112 V CB 0.379 32.007 31.823 -0.325 0.000 1.067 112 V HN 0.600 nan 8.190 nan 0.000 0.485 113 L N 5.738 126.803 121.223 -0.264 0.000 2.292 113 L HA 0.522 4.844 4.340 -0.029 0.000 0.284 113 L C -0.315 176.482 176.870 -0.121 0.000 1.065 113 L CA -0.024 54.689 54.840 -0.211 0.000 0.806 113 L CB 0.993 42.982 42.059 -0.116 0.000 1.175 113 L HN 0.440 nan 8.230 nan 0.000 0.431 114 F N 2.142 121.951 119.950 -0.235 0.000 2.411 114 F HA 0.229 4.737 4.527 -0.031 0.000 0.352 114 F C 0.404 175.851 175.800 -0.587 0.000 1.123 114 F CA -0.881 56.825 58.000 -0.491 0.000 1.044 114 F CB 1.567 40.206 39.000 -0.602 0.000 1.135 114 F HN 0.479 nan 8.300 nan 0.000 0.461 115 N N 3.978 122.443 118.700 -0.392 0.000 2.678 115 N HA 0.205 4.927 4.740 -0.029 0.000 0.231 115 N C -0.117 175.100 175.510 -0.488 0.000 1.038 115 N CA -0.309 52.547 53.050 -0.323 0.000 0.932 115 N CB 0.161 38.577 38.487 -0.118 0.000 1.176 115 N HN 0.324 nan 8.380 nan 0.000 0.511 116 F N 0.467 120.191 119.950 -0.377 0.000 2.789 116 F HA 0.338 4.848 4.527 -0.028 0.000 0.300 116 F C 1.910 177.217 175.800 -0.821 0.000 1.132 116 F CA -0.158 57.365 58.000 -0.796 0.000 1.404 116 F CB -0.406 37.759 39.000 -1.391 0.000 1.114 116 F HN 0.376 nan 8.300 nan 0.000 0.584 117 G N 0.106 108.771 108.800 -0.225 0.000 2.667 117 G HA2 0.333 4.276 3.960 -0.029 0.000 0.250 117 G HA3 0.333 4.276 3.960 -0.029 0.000 0.250 117 G C 1.027 175.969 174.900 0.069 0.000 1.212 117 G CA 0.189 45.352 45.100 0.105 0.000 0.874 117 G HN 0.259 nan 8.290 nan 0.000 0.561 118 K N -0.442 120.036 120.400 0.129 0.000 2.418 118 K HA 0.243 4.545 4.320 -0.029 0.000 0.195 118 K C 0.890 177.543 176.600 0.088 0.000 1.035 118 K CA 1.021 57.362 56.287 0.090 0.000 1.003 118 K CB -0.092 32.465 32.500 0.096 0.000 0.793 118 K HN 0.592 nan 8.250 nan 0.000 0.494 119 E N 0.038 120.310 120.200 0.120 0.000 2.227 119 E HA 0.508 4.840 4.350 -0.029 0.000 0.268 119 E C -0.010 176.665 176.600 0.126 0.000 0.990 119 E CA -0.104 56.370 56.400 0.122 0.000 0.856 119 E CB 1.416 31.207 29.700 0.153 0.000 1.159 119 E HN 0.377 nan 8.360 nan 0.000 0.401 120 K N 1.609 122.071 120.400 0.103 0.000 2.382 120 K HA 0.262 4.564 4.320 -0.029 0.000 0.275 120 K C -0.758 175.940 176.600 0.163 0.000 1.009 120 K CA -0.079 56.270 56.287 0.104 0.000 0.970 120 K CB 0.030 32.564 32.500 0.057 0.000 0.934 120 K HN 0.518 nan 8.250 nan 0.000 0.479 121 F N 1.825 121.774 119.950 -0.000 0.000 2.444 121 F HA 0.333 4.864 4.527 0.006 0.000 0.342 121 F C 0.021 175.812 175.800 -0.016 0.000 1.121 121 F CA -0.730 57.255 58.000 -0.024 0.000 0.997 121 F CB 1.752 40.735 39.000 -0.028 0.000 1.130 121 F HN 0.564 nan 8.300 nan 0.000 0.454 122 E N 5.459 125.226 120.200 -0.722 0.000 2.081 122 E HA 0.195 4.528 4.350 -0.029 0.000 0.281 122 E C -0.940 175.286 176.600 -0.624 0.000 0.986 122 E CA -0.296 55.813 56.400 -0.484 0.000 0.796 122 E CB 1.790 31.293 29.700 -0.329 0.000 1.085 122 E HN 0.464 nan 8.360 nan 0.000 0.398 123 V N 2.762 122.535 119.914 -0.235 0.000 2.370 123 V HA 0.329 4.431 4.120 -0.029 0.000 0.279 123 V C -0.330 175.768 176.094 0.006 0.000 1.029 123 V CA -0.426 61.836 62.300 -0.063 0.000 0.870 123 V CB 1.066 32.981 31.823 0.153 0.000 0.984 123 V HN 0.295 nan 8.190 nan 0.000 0.451 124 K N 4.216 124.601 120.400 -0.026 0.000 2.110 124 K HA 0.677 4.979 4.320 -0.029 0.000 0.263 124 K C 0.424 177.042 176.600 0.030 0.000 0.975 124 K CA -0.118 56.161 56.287 -0.014 0.000 0.895 124 K CB 1.501 33.977 32.500 -0.041 0.000 1.060 124 K HN 1.251 nan 8.250 nan 0.000 0.448 125 K N 0.107 120.511 120.400 0.007 0.000 2.530 125 K HA 0.312 4.615 4.320 -0.029 0.000 0.280 125 K C 1.369 177.986 176.600 0.029 0.000 1.004 125 K CA 0.703 56.987 56.287 -0.005 0.000 1.071 125 K CB -1.171 31.271 32.500 -0.097 0.000 0.876 125 K HN 1.502 nan 8.250 nan 0.000 0.487 126 G N 1.369 110.220 108.800 0.086 0.000 2.194 126 G HA2 -0.175 3.768 3.960 -0.029 0.000 0.236 126 G HA3 -0.175 3.768 3.960 -0.029 0.000 0.236 126 G C -0.120 174.916 174.900 0.226 0.000 0.987 126 G CA 0.122 45.322 45.100 0.165 0.000 0.635 126 G HN 0.827 nan 8.290 nan 0.000 0.520 127 D N 0.882 121.357 120.400 0.124 0.000 2.351 127 D HA 0.410 5.033 4.640 -0.029 0.000 0.251 127 D C 0.937 177.226 176.300 -0.017 0.000 1.137 127 D CA -0.132 53.905 54.000 0.061 0.000 0.879 127 D CB 0.521 41.349 40.800 0.046 0.000 1.181 127 D HN 0.311 nan 8.370 nan 0.000 0.448 128 R N 2.554 122.957 120.500 -0.162 0.000 2.309 128 R HA 0.135 4.458 4.340 -0.029 0.000 0.331 128 R C 0.635 176.859 176.300 -0.127 0.000 1.116 128 R CA -0.098 55.804 56.100 -0.330 0.000 0.970 128 R CB 0.073 30.106 30.300 -0.444 0.000 1.024 128 R HN 0.436 nan 8.270 nan 0.000 0.472 129 I N -0.674 119.848 120.570 -0.081 0.000 3.956 129 I HA 0.382 4.534 4.170 -0.029 0.000 0.333 129 I C 0.464 176.557 176.117 -0.040 0.000 1.302 129 I CA -0.050 61.244 61.300 -0.010 0.000 1.122 129 I CB 0.616 38.635 38.000 0.032 0.000 1.013 129 I HN 0.385 nan 8.210 nan 0.000 0.405 130 A N 0.992 123.771 122.820 -0.069 0.000 2.566 130 A HA 0.756 5.058 4.320 -0.029 0.000 0.290 130 A C -1.623 175.921 177.584 -0.067 0.000 1.071 130 A CA -0.715 51.286 52.037 -0.061 0.000 0.658 130 A CB 0.935 19.901 19.000 -0.055 0.000 1.285 130 A HN 0.290 nan 8.150 nan 0.000 0.427 131 Q N 0.051 119.822 119.800 -0.048 0.000 2.423 131 Q HA 0.802 5.125 4.340 -0.029 0.000 0.278 131 Q C -1.865 174.127 176.000 -0.014 0.000 1.097 131 Q CA -0.851 54.933 55.803 -0.032 0.000 0.809 131 Q CB 2.163 30.876 28.738 -0.042 0.000 1.391 131 Q HN 0.848 nan 8.270 nan 0.000 0.428 132 L N 2.536 123.771 121.223 0.021 0.000 2.287 132 L HA 0.551 4.873 4.340 -0.029 0.000 0.287 132 L C -1.411 175.474 176.870 0.025 0.000 1.022 132 L CA -0.464 54.389 54.840 0.021 0.000 0.814 132 L CB 1.258 43.340 42.059 0.039 0.000 1.217 132 L HN 0.689 nan 8.230 nan 0.000 0.420 133 I N 4.307 124.852 120.570 -0.042 0.000 2.378 133 I HA 0.247 4.399 4.170 -0.029 0.000 0.291 133 I C -0.451 175.580 176.117 -0.143 0.000 0.992 133 I CA -0.566 60.689 61.300 -0.074 0.000 1.154 133 I CB 1.544 39.484 38.000 -0.100 0.000 1.315 133 I HN 0.555 nan 8.210 nan 0.000 0.448 134 C N 5.699 124.943 119.300 -0.093 0.000 2.305 134 C HA 0.133 4.575 4.460 -0.029 0.000 0.378 134 C C 0.619 175.497 174.990 -0.186 0.000 1.047 134 C CA -0.669 58.274 59.018 -0.124 0.000 1.385 134 C CB -1.754 25.970 27.740 -0.027 0.000 1.825 134 C HN 0.535 nan 8.230 nan 0.000 0.508 135 E N 2.688 122.666 120.200 -0.371 0.000 2.217 135 E HA 0.129 4.462 4.350 -0.029 0.000 0.279 135 E C 0.236 176.720 176.600 -0.193 0.000 1.068 135 E CA 0.048 56.246 56.400 -0.336 0.000 0.882 135 E CB 0.714 30.064 29.700 -0.584 0.000 1.039 135 E HN 0.614 nan 8.360 nan 0.000 0.418 136 R N 2.829 123.256 120.500 -0.120 0.000 2.491 136 R HA 0.350 4.672 4.340 -0.029 0.000 0.283 136 R C 0.586 176.805 176.300 -0.135 0.000 1.072 136 R CA 0.129 56.166 56.100 -0.106 0.000 1.048 136 R CB 0.179 30.404 30.300 -0.124 0.000 0.983 136 R HN 0.503 nan 8.270 nan 0.000 0.450 137 I N -1.808 118.670 120.570 -0.154 0.000 3.095 137 I HA 0.525 4.678 4.170 -0.029 0.000 0.310 137 I C -1.074 174.851 176.117 -0.319 0.000 1.196 137 I CA -1.239 59.923 61.300 -0.229 0.000 0.985 137 I CB 1.591 39.505 38.000 -0.143 0.000 1.250 137 I HN 0.163 nan 8.210 nan 0.000 0.446 138 F N 1.708 121.574 119.950 -0.139 0.000 2.403 138 F HA 0.487 4.997 4.527 -0.029 0.000 0.326 138 F C -0.434 175.190 175.800 -0.293 0.000 1.081 138 F CA -0.453 57.487 58.000 -0.101 0.000 1.041 138 F CB 1.053 40.034 39.000 -0.032 0.000 1.234 138 F HN 0.306 nan 8.300 nan 0.000 0.503 139 Y N 1.902 122.360 120.300 0.263 0.000 2.602 139 Y HA 0.309 4.841 4.550 -0.030 0.000 0.373 139 Y C -1.775 174.179 175.900 0.089 0.000 0.960 139 Y CA -1.959 56.223 58.100 0.136 0.000 1.281 139 Y CB -0.884 37.639 38.460 0.106 0.000 1.308 139 Y HN 0.305 nan 8.280 nan 0.000 0.595 140 P HA 0.110 nan 4.420 nan 0.000 0.274 140 P C -0.261 177.076 177.300 0.060 0.000 1.237 140 P CA -0.262 62.874 63.100 0.060 0.000 0.793 140 P CB 1.324 33.027 31.700 0.004 0.000 0.977 141 E N 0.739 120.957 120.200 0.030 0.000 2.313 141 E HA 0.208 4.540 4.350 -0.029 0.000 0.276 141 E C -0.096 176.512 176.600 0.014 0.000 1.031 141 E CA -0.619 55.797 56.400 0.026 0.000 0.857 141 E CB 1.308 31.017 29.700 0.016 0.000 1.040 141 E HN 0.396 nan 8.360 nan 0.000 0.408 142 I N 1.302 121.883 120.570 0.017 0.000 2.371 142 I HA 0.212 4.364 4.170 -0.029 0.000 0.290 142 I C -0.255 175.866 176.117 0.007 0.000 1.028 142 I CA 0.209 61.515 61.300 0.011 0.000 1.345 142 I CB 0.638 38.647 38.000 0.015 0.000 1.407 142 I HN 0.489 nan 8.210 nan 0.000 0.501 143 E N 6.271 126.472 120.200 0.002 0.000 2.244 143 E HA 0.341 4.673 4.350 -0.029 0.000 0.260 143 E C -0.876 175.725 176.600 0.001 0.000 0.884 143 E CA -0.813 55.588 56.400 0.001 0.000 0.777 143 E CB 1.158 30.856 29.700 -0.003 0.000 1.197 143 E HN 0.772 nan 8.360 nan 0.000 0.416 144 E N 1.293 121.494 120.200 0.002 0.000 2.290 144 E HA 0.422 4.755 4.350 -0.029 0.000 0.277 144 E C 0.125 176.725 176.600 0.001 0.000 1.035 144 E CA -0.270 56.132 56.400 0.003 0.000 0.873 144 E CB 1.013 30.715 29.700 0.004 0.000 1.029 144 E HN 0.632 nan 8.360 nan 0.000 0.419 145 V N 1.269 121.183 119.914 0.001 0.000 3.046 145 V HA 0.268 4.370 4.120 -0.029 0.000 0.316 145 V C 0.857 176.952 176.094 0.002 0.000 1.104 145 V CA -0.656 61.644 62.300 0.001 0.000 1.006 145 V CB 1.772 33.595 31.823 -0.001 0.000 1.058 145 V HN 0.824 nan 8.190 nan 0.000 0.440 146 Q N 1.059 120.860 119.800 0.001 0.000 2.079 146 Q HA 0.318 4.641 4.340 -0.029 0.000 0.200 146 Q C 0.729 176.730 176.000 0.002 0.000 0.974 146 Q CA 1.828 57.632 55.803 0.002 0.000 0.840 146 Q CB 0.282 29.021 28.738 0.001 0.000 0.898 146 Q HN 1.065 nan 8.270 nan 0.000 0.430 147 A N -0.386 122.435 122.820 0.002 0.000 2.594 147 A HA 0.598 4.900 4.320 -0.029 0.000 0.295 147 A C -1.470 176.115 177.584 0.002 0.000 1.071 147 A CA -0.750 51.289 52.037 0.003 0.000 0.685 147 A CB 1.011 20.013 19.000 0.003 0.000 1.285 147 A HN 0.145 nan 8.150 nan 0.000 0.405 148 L N 1.666 122.891 121.223 0.003 0.000 2.387 148 L HA 0.376 4.699 4.340 -0.029 0.000 0.266 148 L C 0.528 177.399 176.870 0.002 0.000 1.059 148 L CA -1.048 53.793 54.840 0.002 0.000 0.801 148 L CB 0.927 42.988 42.059 0.003 0.000 1.223 148 L HN 0.923 nan 8.230 nan 0.000 0.456 149 D N -0.373 120.027 120.400 0.000 0.000 2.390 149 D HA -0.025 4.598 4.640 -0.029 0.000 0.236 149 D C -0.932 175.369 176.300 0.002 0.000 1.189 149 D CA -0.144 53.856 54.000 0.000 0.000 0.887 149 D CB 1.022 41.821 40.800 -0.001 0.000 1.198 149 D HN 0.338 nan 8.370 nan 0.000 0.444 150 D N -0.461 119.941 120.400 0.002 0.000 2.277 150 D HA 0.363 4.985 4.640 -0.029 0.000 0.250 150 D C 0.062 176.364 176.300 0.003 0.000 1.032 150 D CA -0.059 53.943 54.000 0.003 0.000 0.947 150 D CB 1.874 42.676 40.800 0.004 0.000 1.159 150 D HN 0.600 nan 8.370 nan 0.000 0.460 151 T N -2.516 112.040 114.554 0.004 0.000 2.887 151 T HA 0.228 4.560 4.350 -0.029 0.000 0.292 151 T C 0.908 175.610 174.700 0.003 0.000 1.087 151 T CA -0.704 61.397 62.100 0.003 0.000 1.009 151 T CB 2.410 71.279 68.868 0.002 0.000 1.203 151 T HN 0.136 nan 8.240 nan 0.000 0.518 152 E N 0.630 120.831 120.200 0.002 0.000 2.038 152 E HA -0.194 4.139 4.350 -0.029 0.000 0.195 152 E C 2.124 178.726 176.600 0.003 0.000 1.000 152 E CA 1.449 57.850 56.400 0.002 0.000 0.803 152 E CB -0.216 29.485 29.700 0.001 0.000 0.750 152 E HN 0.756 nan 8.360 nan 0.000 0.448 153 R N -0.092 120.410 120.500 0.002 0.000 2.094 153 R HA -0.156 4.166 4.340 -0.029 0.000 0.239 153 R C 1.533 177.837 176.300 0.007 0.000 1.137 153 R CA 1.978 58.079 56.100 0.002 0.000 0.943 153 R CB -0.638 29.661 30.300 -0.003 0.000 0.850 153 R HN 0.263 nan 8.270 nan 0.000 0.433 154 G N -0.799 108.006 108.800 0.007 0.000 2.574 154 G HA2 -0.374 3.569 3.960 -0.029 0.000 0.286 154 G HA3 -0.374 3.569 3.960 -0.029 0.000 0.286 154 G C 0.559 175.469 174.900 0.018 0.000 1.212 154 G CA 0.432 45.539 45.100 0.012 0.000 0.979 154 G HN 0.419 nan 8.290 nan 0.000 0.557 155 S N 1.669 117.383 115.700 0.024 0.000 2.607 155 S HA 0.346 4.798 4.470 -0.029 0.000 0.224 155 S C 1.468 176.098 174.600 0.050 0.000 0.969 155 S CA 0.898 59.121 58.200 0.038 0.000 0.927 155 S CB -0.126 63.097 63.200 0.039 0.000 0.772 155 S HN 1.461 nan 8.310 nan 0.000 0.533 156 G N 0.947 109.768 108.800 0.035 0.000 2.305 156 G HA2 0.466 4.408 3.960 -0.029 0.000 0.243 156 G HA3 0.466 4.408 3.960 -0.029 0.000 0.243 156 G C 0.155 175.076 174.900 0.035 0.000 1.288 156 G CA 0.289 45.411 45.100 0.037 0.000 0.901 156 G HN 0.497 nan 8.290 nan 0.000 0.516 157 G N -0.061 108.778 108.800 0.064 0.000 2.441 157 G HA2 0.531 4.474 3.960 -0.029 0.000 0.294 157 G HA3 0.531 4.474 3.960 -0.029 0.000 0.294 157 G C -0.361 174.615 174.900 0.126 0.000 1.393 157 G CA -0.705 44.403 45.100 0.013 0.000 0.796 157 G HN 0.938 nan 8.290 nan 0.000 0.494 158 F N -0.069 119.879 119.950 -0.002 0.000 2.969 158 F HA -0.071 4.438 4.527 -0.030 0.000 0.273 158 F C 1.824 177.622 175.800 -0.004 0.000 0.986 158 F CA 1.954 59.952 58.000 -0.003 0.000 0.926 158 F CB -1.076 37.922 39.000 -0.003 0.000 0.887 158 F HN 2.178 nan 8.300 nan 0.000 0.816 159 G N -1.105 107.741 108.800 0.077 0.000 2.179 159 G HA2 -0.300 3.643 3.960 -0.029 0.000 0.220 159 G HA3 -0.300 3.643 3.960 -0.029 0.000 0.220 159 G C 1.047 175.970 174.900 0.039 0.000 0.990 159 G CA 0.520 45.652 45.100 0.054 0.000 0.646 159 G HN 1.260 nan 8.290 nan 0.000 0.517 160 S N 0.256 115.982 115.700 0.043 0.000 2.465 160 S HA -0.088 4.365 4.470 -0.029 0.000 0.241 160 S C 2.155 176.765 174.600 0.016 0.000 1.000 160 S CA 2.328 60.548 58.200 0.033 0.000 0.964 160 S CB -0.662 62.560 63.200 0.037 0.000 0.763 160 S HN 1.625 nan 8.310 nan 0.000 0.512 161 T N -2.117 112.441 114.554 0.007 0.000 3.107 161 T HA 0.517 4.849 4.350 -0.029 0.000 0.249 161 T C 1.154 175.855 174.700 0.002 0.000 1.096 161 T CA 0.423 62.523 62.100 0.001 0.000 1.012 161 T CB -0.614 68.249 68.868 -0.007 0.000 0.977 161 T HN 1.340 nan 8.240 nan 0.000 0.527 162 G N 0.622 109.426 108.800 0.006 0.000 2.660 162 G HA2 -0.172 3.771 3.960 -0.029 0.000 0.247 162 G HA3 -0.172 3.771 3.960 -0.029 0.000 0.247 162 G C 0.278 175.180 174.900 0.003 0.000 1.328 162 G CA -0.184 44.920 45.100 0.006 0.000 0.884 162 G HN 0.237 nan 8.290 nan 0.000 0.531 163 K N 0.168 120.570 120.400 0.002 0.000 2.276 163 K HA 0.252 4.555 4.320 -0.029 0.000 0.198 163 K C 0.949 177.547 176.600 -0.003 0.000 1.052 163 K CA 1.846 58.133 56.287 0.000 0.000 0.984 163 K CB 0.051 32.551 32.500 0.001 0.000 0.836 163 K HN 1.139 nan 8.250 nan 0.000 0.490 164 N N 0.000 118.698 118.700 -0.004 0.000 1.763 164 N HA 0.000 4.722 4.740 -0.029 0.000 0.220 164 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 164 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667