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 2fw7_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAN RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.603 174.600 0.005 0.000 1.055 20 S CA 0.000 58.205 58.200 0.008 0.000 1.107 20 S CB 0.000 63.202 63.200 0.003 0.000 0.593 21 A N 4.105 126.931 122.820 0.010 0.000 2.477 21 A HA 0.556 4.876 4.320 -0.000 0.000 0.246 21 A C -2.341 175.256 177.584 0.021 0.000 1.078 21 A CA -0.718 51.325 52.037 0.010 0.000 0.770 21 A CB -0.366 18.639 19.000 0.009 0.000 1.011 21 A HN 0.465 nan 8.150 nan 0.000 0.494 22 P HA 0.097 nan 4.420 nan 0.000 0.268 22 P C 0.595 177.931 177.300 0.060 0.000 1.204 22 P CA 0.221 63.352 63.100 0.050 0.000 0.768 22 P CB 0.919 32.650 31.700 0.053 0.000 0.842 23 V N 1.002 120.965 119.914 0.081 0.000 3.605 23 V HA 0.238 4.357 4.120 -0.000 0.000 0.284 23 V C 0.392 176.538 176.094 0.086 0.000 1.386 23 V CA 0.174 62.519 62.300 0.075 0.000 1.053 23 V CB 0.401 32.267 31.823 0.073 0.000 0.857 23 V HN 0.196 nan 8.190 nan 0.000 0.436 24 V N 1.129 121.112 119.914 0.115 0.000 2.638 24 V HA 0.873 4.993 4.120 -0.000 0.000 0.306 24 V C 0.345 176.542 176.094 0.172 0.000 1.052 24 V CA 0.052 62.423 62.300 0.118 0.000 0.885 24 V CB 1.551 33.420 31.823 0.078 0.000 0.999 24 V HN 0.391 nan 8.190 nan 0.000 0.424 25 G N 4.199 113.105 108.800 0.177 0.000 2.417 25 G HA2 0.732 4.692 3.960 -0.000 0.000 0.320 25 G HA3 0.732 4.692 3.960 -0.000 0.000 0.320 25 G C -0.914 174.103 174.900 0.195 0.000 1.204 25 G CA -0.470 44.778 45.100 0.247 0.000 0.923 25 G HN 0.608 nan 8.290 nan 0.000 0.466 26 I N 3.686 124.357 120.570 0.168 0.000 2.330 26 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 26 I C 0.065 176.216 176.117 0.056 0.000 1.001 26 I CA -0.657 60.715 61.300 0.119 0.000 1.193 26 I CB 1.389 39.481 38.000 0.154 0.000 1.345 26 I HN 0.432 nan 8.210 nan 0.000 0.461 27 I N 5.386 125.963 120.570 0.010 0.000 2.646 27 I HA 0.722 4.892 4.170 -0.000 0.000 0.299 27 I C -0.695 175.417 176.117 -0.008 0.000 1.036 27 I CA -0.827 60.426 61.300 -0.078 0.000 1.074 27 I CB 2.237 40.099 38.000 -0.229 0.000 1.258 27 I HN 0.578 nan 8.210 nan 0.000 0.430 28 M N 2.692 122.286 119.600 -0.009 0.000 2.550 28 M HA 0.573 5.053 4.480 -0.000 0.000 0.292 28 M C 0.291 176.595 176.300 0.007 0.000 1.221 28 M CA -0.624 54.694 55.300 0.030 0.000 0.873 28 M CB 1.993 34.647 32.600 0.091 0.000 1.727 28 M HN 0.699 nan 8.290 nan 0.000 0.459 29 G N 1.321 110.131 108.800 0.017 0.000 2.448 29 G HA2 0.104 4.064 3.960 -0.000 0.000 0.219 29 G HA3 0.104 4.064 3.960 -0.000 0.000 0.219 29 G C 0.353 175.254 174.900 0.002 0.000 1.127 29 G CA 1.038 46.142 45.100 0.005 0.000 0.766 29 G HN 1.097 nan 8.290 nan 0.000 0.552 30 S N -2.800 112.911 115.700 0.017 0.000 2.636 30 S HA 0.316 4.786 4.470 -0.000 0.000 0.266 30 S C 0.333 174.957 174.600 0.040 0.000 1.147 30 S CA 0.090 58.299 58.200 0.014 0.000 0.815 30 S CB 1.341 64.548 63.200 0.012 0.000 1.119 30 S HN -0.018 nan 8.310 nan 0.000 0.470 31 Q N 1.798 121.613 119.800 0.026 0.000 2.181 31 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 31 Q C 1.956 178.027 176.000 0.117 0.000 0.980 31 Q CA 2.847 58.680 55.803 0.050 0.000 0.862 31 Q CB -0.765 27.980 28.738 0.012 0.000 0.905 31 Q HN 0.909 nan 8.270 nan 0.000 0.429 32 S N -0.639 115.109 115.700 0.080 0.000 2.442 32 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 32 S C 1.134 175.793 174.600 0.098 0.000 1.007 32 S CA 1.204 59.453 58.200 0.081 0.000 0.965 32 S CB -0.234 62.994 63.200 0.047 0.000 0.773 32 S HN 0.404 nan 8.310 nan 0.000 0.504 33 D N 0.130 120.599 120.400 0.114 0.000 2.347 33 D HA 0.004 4.644 4.640 -0.000 0.000 0.213 33 D C 1.315 177.721 176.300 0.177 0.000 0.985 33 D CA 0.200 54.270 54.000 0.115 0.000 0.879 33 D CB -0.413 40.446 40.800 0.098 0.000 0.919 33 D HN 0.615 nan 8.370 nan 0.000 0.526 34 W N 2.107 123.404 121.300 -0.005 0.000 2.338 34 W HA -0.264 4.396 4.660 -0.000 0.000 0.304 34 W C 1.883 178.391 176.519 -0.019 0.000 1.212 34 W CA 1.227 58.564 57.345 -0.013 0.000 1.264 34 W CB 0.272 29.720 29.460 -0.019 0.000 1.142 34 W HN -0.080 nan 8.180 nan 0.000 0.512 35 E N 0.226 120.384 120.200 -0.070 0.000 2.171 35 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 35 E C 1.875 178.365 176.600 -0.182 0.000 0.997 35 E CA 2.683 58.969 56.400 -0.189 0.000 0.810 35 E CB -0.592 29.088 29.700 -0.032 0.000 0.738 35 E HN 0.098 nan 8.360 nan 0.000 0.467 36 T N -0.032 114.481 114.554 -0.068 0.000 2.901 36 T HA 0.031 4.381 4.350 -0.000 0.000 0.252 36 T C 1.513 176.214 174.700 0.002 0.000 1.035 36 T CA 1.072 63.196 62.100 0.040 0.000 1.142 36 T CB -0.047 68.844 68.868 0.039 0.000 0.869 36 T HN 0.113 nan 8.240 nan 0.000 0.442 37 M N 2.204 121.765 119.600 -0.064 0.000 2.460 37 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 37 M C 2.202 178.327 176.300 -0.293 0.000 1.071 37 M CA 0.922 56.192 55.300 -0.050 0.000 1.096 37 M CB -1.106 31.574 32.600 0.133 0.000 1.408 37 M HN 0.369 nan 8.290 nan 0.000 0.463 38 R N -0.555 119.408 120.500 -0.895 0.000 2.200 38 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 38 R C 1.573 177.491 176.300 -0.637 0.000 1.127 38 R CA 1.280 56.578 56.100 -1.337 0.000 0.989 38 R CB -0.909 28.291 30.300 -1.834 0.000 0.869 38 R HN 0.429 nan 8.270 nan 0.000 0.459 39 H N 0.799 119.681 119.070 -0.313 0.000 2.423 39 H HA 0.081 4.637 4.556 -0.000 0.000 0.297 39 H C 2.177 177.427 175.328 -0.129 0.000 1.075 39 H CA 1.475 57.420 56.048 -0.172 0.000 1.342 39 H CB 0.046 29.730 29.762 -0.130 0.000 1.395 39 H HN 0.465 nan 8.280 nan 0.000 0.530 40 A N 1.010 123.814 122.820 -0.026 0.000 1.897 40 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 40 A C 2.212 179.737 177.584 -0.099 0.000 1.181 40 A CA 1.626 53.631 52.037 -0.053 0.000 0.620 40 A CB -0.390 18.593 19.000 -0.027 0.000 0.821 40 A HN 0.390 nan 8.150 nan 0.000 0.443 41 D N -0.005 120.366 120.400 -0.047 0.000 2.097 41 D HA -0.073 4.567 4.640 -0.000 0.000 0.195 41 D C 1.994 178.297 176.300 0.005 0.000 0.989 41 D CA 1.817 55.837 54.000 0.032 0.000 0.827 41 D CB -0.197 40.780 40.800 0.295 0.000 0.966 41 D HN 0.318 nan 8.370 nan 0.000 0.456 42 A N 0.531 123.342 122.820 -0.015 0.000 1.902 42 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 42 A C 2.251 179.836 177.584 0.002 0.000 1.181 42 A CA 1.149 53.193 52.037 0.011 0.000 0.623 42 A CB -0.874 18.118 19.000 -0.013 0.000 0.818 42 A HN 0.436 nan 8.150 nan 0.000 0.443 43 L N -0.092 121.103 121.223 -0.046 0.000 2.017 43 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 43 L C 2.370 179.152 176.870 -0.145 0.000 1.073 43 L CA 1.846 56.627 54.840 -0.099 0.000 0.745 43 L CB -1.010 40.946 42.059 -0.170 0.000 0.894 43 L HN 0.455 nan 8.230 nan 0.000 0.432 44 L N -0.723 120.377 121.223 -0.204 0.000 2.046 44 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 44 L C 2.427 179.258 176.870 -0.064 0.000 1.077 44 L CA 1.672 56.368 54.840 -0.240 0.000 0.747 44 L CB -0.967 40.737 42.059 -0.592 0.000 0.896 44 L HN 0.258 nan 8.230 nan 0.000 0.432 45 T N -1.009 113.567 114.554 0.036 0.000 2.821 45 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 45 T C 1.779 176.529 174.700 0.082 0.000 1.046 45 T CA 1.458 63.646 62.100 0.147 0.000 1.139 45 T CB -0.094 68.880 68.868 0.177 0.000 0.871 45 T HN 0.386 nan 8.240 nan 0.000 0.454 46 E N 0.695 120.930 120.200 0.058 0.000 2.077 46 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 46 E C 1.573 178.216 176.600 0.073 0.000 0.989 46 E CA 0.876 57.327 56.400 0.084 0.000 0.800 46 E CB -0.154 29.622 29.700 0.127 0.000 0.746 46 E HN 0.432 nan 8.360 nan 0.000 0.452 47 L N 0.667 121.897 121.223 0.011 0.000 2.612 47 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 47 L C -0.083 176.795 176.870 0.014 0.000 1.140 47 L CA 0.181 55.019 54.840 -0.003 0.000 0.896 47 L CB -0.164 41.837 42.059 -0.096 0.000 1.065 47 L HN 0.143 nan 8.230 nan 0.000 0.447 48 E N 0.645 120.868 120.200 0.039 0.000 2.320 48 E HA -0.222 4.128 4.350 -0.000 0.000 0.234 48 E C -0.212 176.419 176.600 0.053 0.000 1.183 48 E CA 0.258 56.690 56.400 0.053 0.000 0.713 48 E CB -1.330 28.396 29.700 0.043 0.000 1.226 48 E HN 0.462 nan 8.360 nan 0.000 0.382 49 I N 0.997 121.606 120.570 0.066 0.000 2.307 49 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 49 I C -2.095 174.136 176.117 0.191 0.000 1.021 49 I CA -2.276 59.067 61.300 0.072 0.000 1.224 49 I CB 0.903 38.907 38.000 0.006 0.000 1.376 49 I HN -0.189 nan 8.210 nan 0.000 0.470 50 P HA 0.043 nan 4.420 nan 0.000 0.264 50 P C -0.967 176.445 177.300 0.187 0.000 1.193 50 P CA 0.571 63.742 63.100 0.119 0.000 0.763 50 P CB 0.298 32.032 31.700 0.057 0.000 0.810 51 H N 0.889 119.979 119.070 0.033 0.000 2.981 51 H HA 0.498 5.054 4.556 -0.000 0.000 0.327 51 H C -1.304 174.054 175.328 0.051 0.000 1.342 51 H CA -1.058 55.017 56.048 0.046 0.000 1.123 51 H CB 1.492 31.282 29.762 0.048 0.000 1.851 51 H HN 0.432 nan 8.280 nan 0.000 0.531 52 E N 0.885 121.151 120.200 0.110 0.000 2.256 52 E HA 0.552 4.902 4.350 -0.000 0.000 0.267 52 E C -1.179 175.504 176.600 0.138 0.000 0.892 52 E CA -1.198 55.232 56.400 0.050 0.000 0.775 52 E CB 2.435 32.187 29.700 0.088 0.000 1.207 52 E HN 0.502 nan 8.360 nan 0.000 0.420 53 T N 3.176 117.771 114.554 0.068 0.000 2.833 53 T HA 0.469 4.819 4.350 -0.000 0.000 0.297 53 T C -0.451 174.223 174.700 -0.043 0.000 1.015 53 T CA -0.544 61.601 62.100 0.075 0.000 0.963 53 T CB 0.224 69.159 68.868 0.111 0.000 0.955 53 T HN 0.354 nan 8.240 nan 0.000 0.449 54 L N 2.568 123.753 121.223 -0.064 0.000 2.327 54 L HA 0.688 5.028 4.340 -0.000 0.000 0.258 54 L C -0.719 176.070 176.870 -0.135 0.000 1.024 54 L CA -1.322 53.440 54.840 -0.129 0.000 0.825 54 L CB 2.135 44.089 42.059 -0.175 0.000 1.386 54 L HN 0.478 nan 8.230 nan 0.000 0.417 55 I N 1.631 122.119 120.570 -0.136 0.000 2.339 55 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 55 I C -1.026 175.018 176.117 -0.121 0.000 0.994 55 I CA -0.637 60.600 61.300 -0.105 0.000 1.191 55 I CB 1.782 39.729 38.000 -0.088 0.000 1.343 55 I HN 0.143 nan 8.210 nan 0.000 0.458 56 V N 5.015 124.861 119.914 -0.113 0.000 2.567 56 V HA 0.217 4.337 4.120 -0.000 0.000 0.298 56 V C -0.249 175.817 176.094 -0.047 0.000 1.047 56 V CA -0.532 61.703 62.300 -0.109 0.000 0.880 56 V CB 1.852 33.558 31.823 -0.196 0.000 1.009 56 V HN 0.738 nan 8.190 nan 0.000 0.429 57 S N 3.270 118.955 115.700 -0.024 0.000 2.438 57 S HA 0.613 5.083 4.470 -0.000 0.000 0.293 57 S C 1.251 175.870 174.600 0.031 0.000 1.141 57 S CA 0.209 58.410 58.200 0.001 0.000 1.080 57 S CB 1.611 64.809 63.200 -0.004 0.000 0.978 57 S HN 1.012 nan 8.310 nan 0.000 0.479 58 A N 4.978 127.832 122.820 0.056 0.000 1.930 58 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 58 A C 1.994 179.640 177.584 0.102 0.000 1.175 58 A CA 1.618 53.723 52.037 0.113 0.000 0.627 58 A CB -0.544 18.547 19.000 0.152 0.000 0.815 58 A HN 0.955 nan 8.150 nan 0.000 0.443 59 N N -0.992 117.739 118.700 0.052 0.000 2.368 59 N HA -0.052 4.687 4.740 -0.000 0.000 0.176 59 N C 1.662 177.191 175.510 0.032 0.000 1.021 59 N CA 0.713 53.789 53.050 0.042 0.000 0.888 59 N CB -0.237 38.247 38.487 -0.005 0.000 0.995 59 N HN 0.477 nan 8.380 nan 0.000 0.437 60 R N 0.475 120.987 120.500 0.019 0.000 2.206 60 R HA 0.066 4.406 4.340 -0.000 0.000 0.198 60 R C 0.443 176.750 176.300 0.012 0.000 0.986 60 R CA 1.150 57.257 56.100 0.012 0.000 1.029 60 R CB 0.337 30.638 30.300 0.001 0.000 0.966 60 R HN 0.326 nan 8.270 nan 0.000 0.487 61 T N -1.440 113.123 114.554 0.014 0.000 3.585 61 T HA 0.246 4.596 4.350 -0.000 0.000 0.252 61 T C -2.053 172.658 174.700 0.018 0.000 1.382 61 T CA -1.577 60.527 62.100 0.006 0.000 1.584 61 T CB 1.248 70.108 68.868 -0.012 0.000 0.892 61 T HN -0.119 nan 8.240 nan 0.000 0.671 62 P HA -0.107 nan 4.420 nan 0.000 0.215 62 P C 0.770 178.072 177.300 0.003 0.000 1.153 62 P CA 1.199 64.348 63.100 0.081 0.000 0.853 62 P CB 0.294 32.066 31.700 0.119 0.000 0.788 63 D N -0.577 119.808 120.400 -0.025 0.000 2.183 63 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 63 D C 2.228 178.454 176.300 -0.123 0.000 0.969 63 D CA 0.672 54.618 54.000 -0.090 0.000 0.842 63 D CB -0.433 40.337 40.800 -0.051 0.000 0.957 63 D HN 0.218 nan 8.370 nan 0.000 0.484 64 R N 0.470 120.928 120.500 -0.070 0.000 2.075 64 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 64 R C 2.236 178.503 176.300 -0.055 0.000 1.126 64 R CA 0.737 56.805 56.100 -0.053 0.000 0.963 64 R CB -0.285 29.994 30.300 -0.035 0.000 0.858 64 R HN 0.106 nan 8.270 nan 0.000 0.435 65 L N 0.822 122.006 121.223 -0.065 0.000 2.027 65 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 65 L C 2.292 179.017 176.870 -0.243 0.000 1.074 65 L CA 2.146 56.968 54.840 -0.031 0.000 0.745 65 L CB -0.823 41.284 42.059 0.079 0.000 0.898 65 L HN 0.218 nan 8.230 nan 0.000 0.433 66 A N -0.461 121.954 122.820 -0.675 0.000 1.873 66 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 66 A C 2.121 179.232 177.584 -0.787 0.000 1.193 66 A CA 2.197 53.327 52.037 -1.512 0.000 0.629 66 A CB -1.261 16.929 19.000 -1.350 0.000 0.826 66 A HN 0.631 nan 8.150 nan 0.000 0.447 67 D N -2.317 117.840 120.400 -0.404 0.000 2.117 67 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 67 D C 1.766 177.983 176.300 -0.138 0.000 0.987 67 D CA 1.605 55.470 54.000 -0.225 0.000 0.829 67 D CB -0.287 40.437 40.800 -0.128 0.000 0.961 67 D HN 0.515 nan 8.370 nan 0.000 0.460 68 Y N 0.667 120.866 120.300 -0.168 0.000 2.114 68 Y HA -0.142 4.408 4.550 -0.000 0.000 0.284 68 Y C 2.238 178.103 175.900 -0.058 0.000 1.143 68 Y CA 2.168 60.215 58.100 -0.088 0.000 1.135 68 Y CB -0.673 37.754 38.460 -0.055 0.000 0.980 68 Y HN 0.059 nan 8.280 nan 0.000 0.499 69 A N 0.474 123.325 122.820 0.051 0.000 1.898 69 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 69 A C 2.367 179.949 177.584 -0.004 0.000 1.181 69 A CA 1.701 53.786 52.037 0.080 0.000 0.620 69 A CB -0.835 18.341 19.000 0.292 0.000 0.819 69 A HN 0.554 nan 8.150 nan 0.000 0.442 70 R N -0.103 120.344 120.500 -0.088 0.000 2.081 70 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 70 R C 1.937 178.191 176.300 -0.078 0.000 1.131 70 R CA 2.171 58.232 56.100 -0.065 0.000 0.960 70 R CB -0.452 29.746 30.300 -0.171 0.000 0.856 70 R HN 0.595 nan 8.270 nan 0.000 0.436 71 T N -3.025 111.446 114.554 -0.138 0.000 3.086 71 T HA 0.315 4.665 4.350 -0.000 0.000 0.250 71 T C 1.730 176.323 174.700 -0.178 0.000 1.074 71 T CA 0.323 62.340 62.100 -0.137 0.000 0.988 71 T CB 0.487 69.273 68.868 -0.136 0.000 0.988 71 T HN 0.284 nan 8.240 nan 0.000 0.530 72 A N 2.232 124.906 122.820 -0.242 0.000 1.884 72 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 72 A C 2.806 180.310 177.584 -0.133 0.000 1.197 72 A CA 2.211 54.087 52.037 -0.268 0.000 0.637 72 A CB -1.557 17.293 19.000 -0.249 0.000 0.827 72 A HN 0.796 nan 8.150 nan 0.000 0.450 73 A N -0.500 122.273 122.820 -0.079 0.000 1.877 73 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 73 A C 1.903 179.460 177.584 -0.045 0.000 1.186 73 A CA 1.788 53.798 52.037 -0.044 0.000 0.620 73 A CB -0.663 18.322 19.000 -0.025 0.000 0.822 73 A HN 0.664 nan 8.150 nan 0.000 0.443 74 E N -0.538 119.631 120.200 -0.052 0.000 2.118 74 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 74 E C 2.019 178.591 176.600 -0.047 0.000 0.992 74 E CA 1.081 57.454 56.400 -0.045 0.000 0.804 74 E CB -0.166 29.506 29.700 -0.047 0.000 0.741 74 E HN 0.509 nan 8.360 nan 0.000 0.458 75 R N -0.642 119.818 120.500 -0.067 0.000 2.323 75 R HA 0.020 4.360 4.340 -0.000 0.000 0.198 75 R C 1.069 177.345 176.300 -0.039 0.000 0.988 75 R CA 0.537 56.601 56.100 -0.060 0.000 1.041 75 R CB 0.339 30.584 30.300 -0.093 0.000 0.926 75 R HN 0.304 nan 8.270 nan 0.000 0.476 76 G N 0.592 109.373 108.800 -0.031 0.000 2.175 76 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 76 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 76 G C 0.134 175.035 174.900 0.003 0.000 0.982 76 G CA -0.450 44.644 45.100 -0.010 0.000 0.641 76 G HN 0.151 nan 8.290 nan 0.000 0.527 77 L N 0.190 121.405 121.223 -0.013 0.000 2.439 77 L HA 0.337 4.677 4.340 -0.000 0.000 0.269 77 L C 1.370 178.256 176.870 0.027 0.000 1.179 77 L CA -0.180 54.666 54.840 0.010 0.000 0.828 77 L CB 0.673 42.722 42.059 -0.016 0.000 1.106 77 L HN 0.103 nan 8.230 nan 0.000 0.467 78 N N 0.432 119.166 118.700 0.058 0.000 2.516 78 N HA 0.157 4.897 4.740 -0.000 0.000 0.197 78 N C -0.741 174.816 175.510 0.078 0.000 1.064 78 N CA 0.315 53.411 53.050 0.077 0.000 0.866 78 N CB 0.840 39.409 38.487 0.136 0.000 1.255 78 N HN 0.250 nan 8.380 nan 0.000 0.447 79 V N 1.134 121.094 119.914 0.077 0.000 2.841 79 V HA 0.488 4.608 4.120 -0.000 0.000 0.310 79 V C -0.925 175.219 176.094 0.085 0.000 1.090 79 V CA -0.814 61.530 62.300 0.073 0.000 0.930 79 V CB 2.835 34.694 31.823 0.060 0.000 1.014 79 V HN -0.059 nan 8.190 nan 0.000 0.425 80 I N 4.274 124.900 120.570 0.093 0.000 2.433 80 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 80 I C -0.889 175.288 176.117 0.099 0.000 1.001 80 I CA -0.472 60.905 61.300 0.128 0.000 1.119 80 I CB 2.027 40.130 38.000 0.172 0.000 1.289 80 I HN 0.417 nan 8.210 nan 0.000 0.438 81 I N 5.658 126.284 120.570 0.093 0.000 2.355 81 I HA 0.542 4.712 4.170 -0.000 0.000 0.288 81 I C -0.017 176.142 176.117 0.071 0.000 0.999 81 I CA -0.344 60.995 61.300 0.064 0.000 1.163 81 I CB 1.655 39.679 38.000 0.040 0.000 1.316 81 I HN 0.593 nan 8.210 nan 0.000 0.454 82 A N 4.953 127.812 122.820 0.065 0.000 2.330 82 A HA 0.854 5.174 4.320 -0.000 0.000 0.313 82 A C -0.169 177.446 177.584 0.052 0.000 1.124 82 A CA -0.508 51.565 52.037 0.061 0.000 0.774 82 A CB 1.338 20.382 19.000 0.074 0.000 1.198 82 A HN 0.782 nan 8.150 nan 0.000 0.465 83 G N 0.318 109.148 108.800 0.050 0.000 2.495 83 G HA2 0.846 4.806 3.960 -0.000 0.000 0.318 83 G HA3 0.846 4.806 3.960 -0.000 0.000 0.318 83 G C -0.558 174.368 174.900 0.043 0.000 1.257 83 G CA 0.021 45.149 45.100 0.047 0.000 0.962 83 G HN 1.852 nan 8.290 nan 0.000 0.483 84 A N 0.284 123.126 122.820 0.037 0.000 2.597 84 A HA 0.938 5.258 4.320 -0.000 0.000 0.292 84 A C -0.208 177.387 177.584 0.019 0.000 1.057 84 A CA -0.043 52.010 52.037 0.026 0.000 0.674 84 A CB 1.312 20.326 19.000 0.024 0.000 1.278 84 A HN 1.842 nan 8.150 nan 0.000 0.416 85 G N -1.080 107.724 108.800 0.007 0.000 2.600 85 G HA2 0.830 4.790 3.960 -0.000 0.000 0.303 85 G HA3 0.830 4.790 3.960 -0.000 0.000 0.303 85 G C 0.651 175.543 174.900 -0.014 0.000 1.253 85 G CA 0.275 45.376 45.100 0.003 0.000 0.974 85 G HN 2.489 nan 8.290 nan 0.000 0.483 86 G N -0.165 108.629 108.800 -0.009 0.000 2.531 86 G HA2 0.230 4.190 3.960 -0.000 0.000 0.274 86 G HA3 0.230 4.190 3.960 -0.000 0.000 0.274 86 G C 0.851 175.737 174.900 -0.024 0.000 1.159 86 G CA 0.557 45.645 45.100 -0.018 0.000 0.969 86 G HN 2.127 nan 8.290 nan 0.000 0.554 87 A N 0.710 123.489 122.820 -0.067 0.000 2.906 87 A HA 0.698 5.018 4.320 -0.000 0.000 0.289 87 A C 0.891 178.342 177.584 -0.221 0.000 1.675 87 A CA 1.421 53.402 52.037 -0.093 0.000 1.372 87 A CB -0.868 18.041 19.000 -0.151 0.000 1.091 87 A HN 2.347 nan 8.150 nan 0.000 0.579 88 A N 2.066 124.877 122.820 -0.016 0.000 2.539 88 A HA 0.401 4.721 4.320 -0.000 0.000 0.306 88 A C 0.544 178.244 177.584 0.192 0.000 1.392 88 A CA -0.223 51.828 52.037 0.025 0.000 1.060 88 A CB -0.649 18.377 19.000 0.043 0.000 1.134 88 A HN 0.908 nan 8.150 nan 0.000 0.542 89 H N 2.139 121.226 119.070 0.028 0.000 2.648 89 H HA 0.020 4.576 4.556 -0.000 0.000 0.265 89 H C 1.653 177.010 175.328 0.047 0.000 0.961 89 H CA -0.009 56.056 56.048 0.030 0.000 1.185 89 H CB 0.420 30.200 29.762 0.030 0.000 1.449 89 H HN 0.633 nan 8.280 nan 0.000 0.523 90 L N 2.476 123.795 121.223 0.159 0.000 1.990 90 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 90 L C -0.940 176.005 176.870 0.124 0.000 1.072 90 L CA 1.899 56.816 54.840 0.128 0.000 0.755 90 L CB -0.846 41.261 42.059 0.079 0.000 0.889 90 L HN 0.088 nan 8.230 nan 0.000 0.432 91 P HA -0.083 nan 4.420 nan 0.000 0.215 91 P C 1.627 178.976 177.300 0.081 0.000 1.157 91 P CA 1.793 64.946 63.100 0.088 0.000 0.863 91 P CB -0.400 31.340 31.700 0.068 0.000 0.787 92 G N -0.620 108.218 108.800 0.064 0.000 2.418 92 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 92 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 92 G C 1.432 176.335 174.900 0.005 0.000 1.158 92 G CA 0.937 46.051 45.100 0.022 0.000 0.771 92 G HN 0.090 nan 8.290 nan 0.000 0.545 93 M N 0.235 119.858 119.600 0.038 0.000 2.175 93 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 93 M C 2.673 179.070 176.300 0.161 0.000 1.063 93 M CA 0.372 55.679 55.300 0.011 0.000 1.119 93 M CB -1.519 31.152 32.600 0.118 0.000 1.377 93 M HN 0.392 nan 8.290 nan 0.000 0.415 94 C N 0.723 120.162 119.300 0.231 0.000 2.432 94 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 94 C C 2.934 178.058 174.990 0.223 0.000 1.249 94 C CA 1.418 60.615 59.018 0.299 0.000 1.725 94 C CB -1.136 26.743 27.740 0.232 0.000 2.028 94 C HN 0.594 nan 8.230 nan 0.000 0.477 95 A N 0.098 122.990 122.820 0.121 0.000 2.019 95 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 95 A C 2.407 180.009 177.584 0.030 0.000 1.164 95 A CA 1.985 54.066 52.037 0.072 0.000 0.644 95 A CB -0.936 18.086 19.000 0.038 0.000 0.805 95 A HN 0.868 nan 8.150 nan 0.000 0.449 96 A N -1.851 120.944 122.820 -0.042 0.000 2.015 96 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 96 A C 1.856 179.338 177.584 -0.169 0.000 1.163 96 A CA 1.124 53.046 52.037 -0.192 0.000 0.646 96 A CB -0.516 18.230 19.000 -0.424 0.000 0.806 96 A HN 0.774 nan 8.150 nan 0.000 0.448 97 W N -0.758 120.556 121.300 0.023 0.000 3.177 97 W HA 0.254 4.914 4.660 0.000 0.000 0.309 97 W C 0.642 177.167 176.519 0.011 0.000 1.224 97 W CA 0.608 57.965 57.345 0.019 0.000 1.718 97 W CB -0.145 29.332 29.460 0.029 0.000 1.078 97 W HN 0.222 nan 8.180 nan 0.000 0.618 98 T N -0.313 114.367 114.554 0.209 0.000 2.907 98 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 98 T C 0.595 175.340 174.700 0.074 0.000 1.043 98 T CA -0.350 61.824 62.100 0.123 0.000 1.003 98 T CB 1.984 70.916 68.868 0.106 0.000 1.084 98 T HN -0.305 nan 8.240 nan 0.000 0.483 99 R N 1.572 122.101 120.500 0.048 0.000 2.280 99 R HA 0.419 4.759 4.340 -0.000 0.000 0.195 99 R C 0.413 176.729 176.300 0.027 0.000 0.935 99 R CA 0.109 56.227 56.100 0.030 0.000 1.033 99 R CB -0.465 29.845 30.300 0.017 0.000 0.964 99 R HN 0.523 nan 8.270 nan 0.000 0.489 100 L N 1.698 122.941 121.223 0.033 0.000 2.464 100 L HA 0.213 4.553 4.340 -0.000 0.000 0.264 100 L C -1.870 175.027 176.870 0.044 0.000 1.199 100 L CA -1.898 52.963 54.840 0.035 0.000 0.818 100 L CB 0.110 42.191 42.059 0.038 0.000 1.102 100 L HN -0.148 nan 8.230 nan 0.000 0.473 101 P HA 0.109 nan 4.420 nan 0.000 0.271 101 P C -1.001 176.332 177.300 0.055 0.000 1.220 101 P CA -0.095 63.033 63.100 0.046 0.000 0.768 101 P CB 0.839 32.568 31.700 0.049 0.000 0.848 102 V N 5.275 125.221 119.914 0.053 0.000 2.417 102 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 102 V C 0.113 176.236 176.094 0.049 0.000 1.024 102 V CA -0.551 61.788 62.300 0.064 0.000 0.861 102 V CB 1.328 33.196 31.823 0.075 0.000 0.985 102 V HN 0.350 nan 8.190 nan 0.000 0.436 103 L N 4.254 125.506 121.223 0.048 0.000 2.307 103 L HA 0.814 5.154 4.340 -0.000 0.000 0.284 103 L C 0.626 177.518 176.870 0.037 0.000 1.023 103 L CA -0.401 54.459 54.840 0.033 0.000 0.810 103 L CB 1.752 43.824 42.059 0.022 0.000 1.231 103 L HN 0.738 nan 8.230 nan 0.000 0.423 104 G N 2.009 110.827 108.800 0.031 0.000 2.415 104 G HA2 0.589 4.549 3.960 -0.000 0.000 0.327 104 G HA3 0.589 4.549 3.960 -0.000 0.000 0.327 104 G C -1.027 173.888 174.900 0.025 0.000 1.182 104 G CA -0.362 44.758 45.100 0.034 0.000 0.924 104 G HN 0.290 nan 8.290 nan 0.000 0.470 105 V N 3.866 123.796 119.914 0.028 0.000 2.350 105 V HA 0.320 4.440 4.120 -0.000 0.000 0.285 105 V C -2.230 173.878 176.094 0.023 0.000 1.014 105 V CA -1.662 60.651 62.300 0.021 0.000 0.831 105 V CB 1.999 33.835 31.823 0.022 0.000 1.000 105 V HN 0.577 nan 8.190 nan 0.000 0.433 106 P HA 0.222 nan 4.420 nan 0.000 0.281 106 P C -0.355 176.953 177.300 0.015 0.000 1.286 106 P CA -0.048 63.063 63.100 0.018 0.000 0.772 106 P CB 0.864 32.573 31.700 0.014 0.000 0.862 107 V N 3.801 123.726 119.914 0.018 0.000 2.583 107 V HA 0.082 4.202 4.120 -0.000 0.000 0.287 107 V C 0.958 177.059 176.094 0.012 0.000 1.051 107 V CA -0.415 61.896 62.300 0.017 0.000 1.010 107 V CB 0.645 32.482 31.823 0.025 0.000 0.988 107 V HN 0.544 nan 8.190 nan 0.000 0.478 108 E N 2.975 123.180 120.200 0.009 0.000 2.417 108 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 108 E C 0.137 176.741 176.600 0.007 0.000 1.000 108 E CA -0.254 56.149 56.400 0.006 0.000 0.919 108 E CB 0.583 30.284 29.700 0.002 0.000 0.955 108 E HN 0.865 nan 8.360 nan 0.000 0.455 109 S N 4.004 119.708 115.700 0.006 0.000 2.646 109 S HA 0.253 4.723 4.470 -0.000 0.000 0.276 109 S C 0.991 175.594 174.600 0.005 0.000 1.222 109 S CA -0.914 57.289 58.200 0.005 0.000 1.014 109 S CB 2.098 65.300 63.200 0.003 0.000 0.991 109 S HN 0.707 nan 8.310 nan 0.000 0.533 110 R N 0.646 121.149 120.500 0.005 0.000 2.070 110 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 110 R C 2.235 178.537 176.300 0.004 0.000 1.138 110 R CA 1.716 57.819 56.100 0.005 0.000 0.936 110 R CB -1.069 29.234 30.300 0.005 0.000 0.839 110 R HN 0.851 nan 8.270 nan 0.000 0.429 111 A N 0.862 123.684 122.820 0.003 0.000 1.840 111 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 111 A C 2.024 179.610 177.584 0.003 0.000 1.198 111 A CA 0.889 52.927 52.037 0.003 0.000 0.608 111 A CB -0.360 18.642 19.000 0.003 0.000 0.839 111 A HN 0.353 nan 8.150 nan 0.000 0.443 112 L N -0.751 120.474 121.223 0.004 0.000 2.629 112 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 112 L C 0.025 176.897 176.870 0.004 0.000 1.151 112 L CA -0.120 54.722 54.840 0.004 0.000 0.924 112 L CB -0.092 41.970 42.059 0.005 0.000 1.137 112 L HN 0.241 nan 8.230 nan 0.000 0.457 113 K N 0.516 120.918 120.400 0.003 0.000 3.016 113 K HA -0.252 4.068 4.320 -0.000 0.000 0.262 113 K C 1.084 177.685 176.600 0.002 0.000 1.043 113 K CA 0.812 57.100 56.287 0.002 0.000 0.761 113 K CB -2.271 30.230 32.500 0.001 0.000 1.230 113 K HN 0.676 nan 8.250 nan 0.000 0.485 114 G N -0.525 108.277 108.800 0.004 0.000 2.176 114 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.253 114 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.253 114 G C 0.688 175.592 174.900 0.007 0.000 0.979 114 G CA 0.721 45.825 45.100 0.006 0.000 0.641 114 G HN 0.351 nan 8.290 nan 0.000 0.530 115 M N 1.767 121.371 119.600 0.007 0.000 2.200 115 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 115 M C 2.102 178.410 176.300 0.012 0.000 1.066 115 M CA 2.585 57.890 55.300 0.008 0.000 1.127 115 M CB -0.349 32.255 32.600 0.007 0.000 1.379 115 M HN 0.326 nan 8.290 nan 0.000 0.420 116 D N -1.090 119.318 120.400 0.013 0.000 2.117 116 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 116 D C 1.680 177.994 176.300 0.024 0.000 0.982 116 D CA 1.720 55.731 54.000 0.019 0.000 0.828 116 D CB -1.067 39.742 40.800 0.015 0.000 0.967 116 D HN 0.358 nan 8.370 nan 0.000 0.464 117 S N 0.423 116.134 115.700 0.019 0.000 2.359 117 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 117 S C 1.813 176.429 174.600 0.027 0.000 1.035 117 S CA 0.981 59.194 58.200 0.022 0.000 1.018 117 S CB -0.536 62.673 63.200 0.016 0.000 0.876 117 S HN 0.269 nan 8.310 nan 0.000 0.448 118 L N 2.016 123.251 121.223 0.020 0.000 1.989 118 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 118 L C 2.024 178.907 176.870 0.021 0.000 1.071 118 L CA 1.699 56.550 54.840 0.018 0.000 0.749 118 L CB -0.749 41.317 42.059 0.012 0.000 0.890 118 L HN 0.283 nan 8.230 nan 0.000 0.431 119 L N -1.071 120.165 121.223 0.021 0.000 2.083 119 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 119 L C 2.394 179.282 176.870 0.029 0.000 1.083 119 L CA 1.258 56.111 54.840 0.021 0.000 0.752 119 L CB -0.737 41.333 42.059 0.018 0.000 0.899 119 L HN 0.245 nan 8.230 nan 0.000 0.433 120 S N -0.193 115.534 115.700 0.045 0.000 2.447 120 S HA -0.028 4.442 4.470 -0.000 0.000 0.233 120 S C 1.850 176.489 174.600 0.065 0.000 1.006 120 S CA 1.032 59.275 58.200 0.073 0.000 0.957 120 S CB -0.046 63.226 63.200 0.121 0.000 0.773 120 S HN 0.331 nan 8.310 nan 0.000 0.507 121 I N -0.589 120.010 120.570 0.048 0.000 2.899 121 I HA 0.062 4.232 4.170 -0.000 0.000 0.257 121 I C 2.171 178.302 176.117 0.024 0.000 1.115 121 I CA 0.367 61.692 61.300 0.041 0.000 1.451 121 I CB -0.255 37.769 38.000 0.040 0.000 1.251 121 I HN 0.109 nan 8.210 nan 0.000 0.456 122 V N 0.972 120.897 119.914 0.019 0.000 2.548 122 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 122 V C 1.820 177.918 176.094 0.006 0.000 1.055 122 V CA 1.518 63.825 62.300 0.012 0.000 1.065 122 V CB -0.358 31.471 31.823 0.010 0.000 0.681 122 V HN 0.406 nan 8.190 nan 0.000 0.462 123 Q N 0.060 119.863 119.800 0.005 0.000 2.307 123 Q HA 0.132 4.472 4.340 -0.000 0.000 0.216 123 Q C 0.366 176.360 176.000 -0.009 0.000 0.931 123 Q CA 0.045 55.847 55.803 -0.002 0.000 0.953 123 Q CB -0.281 28.457 28.738 -0.001 0.000 1.006 123 Q HN 0.478 nan 8.270 nan 0.000 0.472 124 M N 2.552 122.146 119.600 -0.010 0.000 2.251 124 M HA 0.061 4.541 4.480 -0.000 0.000 0.343 124 M C -1.682 174.606 176.300 -0.021 0.000 1.245 124 M CA -1.145 54.143 55.300 -0.019 0.000 1.061 124 M CB -0.528 32.063 32.600 -0.015 0.000 1.723 124 M HN -0.002 nan 8.290 nan 0.000 0.449 125 P HA 0.194 nan 4.420 nan 0.000 0.274 125 P C 0.026 177.312 177.300 -0.024 0.000 1.237 125 P CA -0.400 62.684 63.100 -0.027 0.000 0.793 125 P CB 0.311 31.991 31.700 -0.034 0.000 0.977 126 G N -0.345 108.443 108.800 -0.020 0.000 2.265 126 G HA2 0.316 4.276 3.960 -0.000 0.000 0.240 126 G HA3 0.316 4.276 3.960 -0.000 0.000 0.240 126 G C 0.945 175.832 174.900 -0.021 0.000 1.270 126 G CA 0.364 45.454 45.100 -0.017 0.000 0.901 126 G HN 0.900 nan 8.290 nan 0.000 0.507 127 G N 0.061 108.849 108.800 -0.019 0.000 2.481 127 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.200 127 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.200 127 G C 0.057 174.943 174.900 -0.025 0.000 1.012 127 G CA 0.158 45.245 45.100 -0.022 0.000 0.676 127 G HN 1.556 nan 8.290 nan 0.000 0.488 128 V N 3.649 123.547 119.914 -0.027 0.000 2.443 128 V HA 0.483 4.603 4.120 -0.000 0.000 0.272 128 V C -2.093 173.991 176.094 -0.016 0.000 1.002 128 V CA -1.033 61.250 62.300 -0.028 0.000 0.840 128 V CB 1.765 33.558 31.823 -0.049 0.000 1.042 128 V HN 0.330 nan 8.190 nan 0.000 0.446 129 P HA 0.510 nan 4.420 nan 0.000 0.279 129 P C -0.982 176.324 177.300 0.011 0.000 1.252 129 P CA -0.372 62.730 63.100 0.002 0.000 0.811 129 P CB 2.535 34.238 31.700 0.005 0.000 1.035 130 V N 1.263 121.185 119.914 0.013 0.000 2.532 130 V HA 0.377 4.497 4.120 -0.000 0.000 0.294 130 V C 0.579 176.684 176.094 0.018 0.000 1.036 130 V CA -0.651 61.662 62.300 0.021 0.000 0.876 130 V CB 1.752 33.590 31.823 0.024 0.000 1.012 130 V HN 0.810 nan 8.190 nan 0.000 0.432 131 G N 3.033 111.845 108.800 0.020 0.000 2.396 131 G HA2 0.422 4.382 3.960 -0.000 0.000 0.292 131 G HA3 0.422 4.382 3.960 -0.000 0.000 0.292 131 G C 0.152 175.061 174.900 0.014 0.000 1.106 131 G CA 0.066 45.175 45.100 0.015 0.000 1.055 131 G HN 0.588 nan 8.290 nan 0.000 0.424 132 T N 3.891 118.452 114.554 0.012 0.000 2.845 132 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 132 T C 0.299 175.003 174.700 0.006 0.000 0.980 132 T CA -0.553 61.554 62.100 0.011 0.000 1.071 132 T CB 1.587 70.463 68.868 0.012 0.000 0.941 132 T HN 0.096 nan 8.240 nan 0.000 0.487 133 L N 1.396 122.622 121.223 0.004 0.000 2.299 133 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 133 L C 0.946 177.815 176.870 -0.002 0.000 1.012 133 L CA -1.147 53.692 54.840 -0.002 0.000 0.816 133 L CB 0.580 42.635 42.059 -0.008 0.000 1.355 133 L HN 0.771 nan 8.230 nan 0.000 0.457 134 A N 0.374 123.189 122.820 -0.008 0.000 2.448 134 A HA 0.269 4.589 4.320 -0.000 0.000 0.239 134 A C 0.279 177.858 177.584 -0.010 0.000 1.080 134 A CA -0.175 51.857 52.037 -0.009 0.000 0.779 134 A CB -0.287 18.704 19.000 -0.015 0.000 1.026 134 A HN 0.548 nan 8.150 nan 0.000 0.499 135 I N 1.565 122.130 120.570 -0.009 0.000 2.648 135 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 135 I C 1.301 177.408 176.117 -0.017 0.000 1.153 135 I CA 1.628 62.923 61.300 -0.007 0.000 1.426 135 I CB -0.349 37.648 38.000 -0.005 0.000 1.381 135 I HN 1.175 nan 8.210 nan 0.000 0.571 136 G N 4.171 112.963 108.800 -0.014 0.000 2.584 136 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.229 136 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.229 136 G C 0.701 175.572 174.900 -0.047 0.000 1.320 136 G CA 0.055 45.140 45.100 -0.025 0.000 0.891 136 G HN 0.905 nan 8.290 nan 0.000 0.573 137 A N -0.977 121.785 122.820 -0.097 0.000 1.917 137 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 137 A C 2.833 180.290 177.584 -0.211 0.000 1.182 137 A CA 3.420 55.315 52.037 -0.237 0.000 0.633 137 A CB -0.978 17.699 19.000 -0.539 0.000 0.819 137 A HN 1.629 nan 8.150 nan 0.000 0.448 138 S N -0.694 114.918 115.700 -0.147 0.000 2.370 138 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 138 S C 2.046 176.610 174.600 -0.059 0.000 1.033 138 S CA 1.235 59.379 58.200 -0.093 0.000 1.011 138 S CB -0.646 62.517 63.200 -0.061 0.000 0.852 138 S HN 0.810 nan 8.310 nan 0.000 0.457 139 G N 1.034 109.806 108.800 -0.046 0.000 2.402 139 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.216 139 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.216 139 G C 1.548 176.434 174.900 -0.024 0.000 1.162 139 G CA 0.855 45.938 45.100 -0.027 0.000 0.777 139 G HN 0.570 nan 8.290 nan 0.000 0.539 140 A N 0.781 123.589 122.820 -0.020 0.000 1.902 140 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 140 A C 2.203 179.777 177.584 -0.017 0.000 1.181 140 A CA 2.115 54.151 52.037 -0.002 0.000 0.623 140 A CB -0.424 18.596 19.000 0.035 0.000 0.818 140 A HN 0.402 nan 8.150 nan 0.000 0.443 141 K N -0.498 119.887 120.400 -0.025 0.000 2.057 141 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 141 K C 1.513 178.064 176.600 -0.082 0.000 1.049 141 K CA 1.639 57.901 56.287 -0.041 0.000 0.931 141 K CB -0.192 32.291 32.500 -0.029 0.000 0.714 141 K HN 0.387 nan 8.250 nan 0.000 0.440 142 N N 0.553 119.216 118.700 -0.062 0.000 2.331 142 N HA -0.069 4.671 4.740 -0.000 0.000 0.180 142 N C 1.446 176.913 175.510 -0.071 0.000 1.019 142 N CA 1.061 54.070 53.050 -0.068 0.000 0.881 142 N CB -0.151 38.314 38.487 -0.037 0.000 0.972 142 N HN 0.306 nan 8.380 nan 0.000 0.435 143 A N 0.709 123.496 122.820 -0.055 0.000 1.930 143 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 143 A C 2.305 179.846 177.584 -0.071 0.000 1.175 143 A CA 1.629 53.639 52.037 -0.044 0.000 0.627 143 A CB -0.625 18.362 19.000 -0.021 0.000 0.815 143 A HN 0.278 nan 8.150 nan 0.000 0.443 144 A N -0.293 122.466 122.820 -0.101 0.000 1.898 144 A HA 0.027 4.346 4.320 -0.000 0.000 0.216 144 A C 2.145 179.615 177.584 -0.191 0.000 1.181 144 A CA 1.362 53.312 52.037 -0.146 0.000 0.620 144 A CB -0.546 18.352 19.000 -0.171 0.000 0.819 144 A HN 0.447 nan 8.150 nan 0.000 0.442 145 L N -1.049 120.037 121.223 -0.228 0.000 2.093 145 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 145 L C 2.515 179.281 176.870 -0.173 0.000 1.085 145 L CA 0.942 55.612 54.840 -0.282 0.000 0.755 145 L CB -0.395 41.470 42.059 -0.324 0.000 0.904 145 L HN 0.451 nan 8.230 nan 0.000 0.435 146 L N 0.021 121.175 121.223 -0.115 0.000 2.056 146 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 146 L C 2.609 179.439 176.870 -0.065 0.000 1.078 146 L CA 1.981 56.779 54.840 -0.071 0.000 0.749 146 L CB -0.759 41.274 42.059 -0.043 0.000 0.901 146 L HN 0.138 nan 8.230 nan 0.000 0.433 147 A N -0.465 122.313 122.820 -0.070 0.000 1.902 147 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 147 A C 2.455 179.989 177.584 -0.083 0.000 1.181 147 A CA 1.819 53.824 52.037 -0.054 0.000 0.623 147 A CB -1.144 17.827 19.000 -0.049 0.000 0.818 147 A HN 0.565 nan 8.150 nan 0.000 0.443 148 A N 0.373 123.119 122.820 -0.123 0.000 1.902 148 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 148 A C 2.505 180.007 177.584 -0.137 0.000 1.181 148 A CA 2.376 54.327 52.037 -0.144 0.000 0.623 148 A CB -1.003 17.882 19.000 -0.193 0.000 0.818 148 A HN 1.056 nan 8.150 nan 0.000 0.443 149 S N -0.295 115.336 115.700 -0.116 0.000 2.423 149 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 149 S C 1.814 176.357 174.600 -0.096 0.000 1.014 149 S CA 1.281 59.426 58.200 -0.092 0.000 0.965 149 S CB -0.629 62.535 63.200 -0.061 0.000 0.785 149 S HN 0.485 nan 8.310 nan 0.000 0.495 150 I N 1.113 121.632 120.570 -0.084 0.000 2.277 150 I HA -0.058 4.112 4.170 -0.000 0.000 0.243 150 I C 2.354 178.318 176.117 -0.255 0.000 1.094 150 I CA 0.983 62.254 61.300 -0.049 0.000 1.393 150 I CB -0.315 37.706 38.000 0.034 0.000 1.078 150 I HN 0.261 nan 8.210 nan 0.000 0.417 151 L N 0.642 121.685 121.223 -0.300 0.000 2.131 151 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 151 L C 2.770 179.212 176.870 -0.714 0.000 1.092 151 L CA 1.120 55.621 54.840 -0.565 0.000 0.759 151 L CB -0.735 41.185 42.059 -0.233 0.000 0.903 151 L HN 0.238 nan 8.230 nan 0.000 0.435 152 A N 0.156 122.739 122.820 -0.395 0.000 2.070 152 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 152 A C 2.217 179.634 177.584 -0.278 0.000 1.159 152 A CA 1.185 53.061 52.037 -0.269 0.000 0.656 152 A CB -0.637 18.275 19.000 -0.147 0.000 0.800 152 A HN 0.408 nan 8.150 nan 0.000 0.453 153 L N -1.823 119.180 121.223 -0.366 0.000 2.265 153 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 153 L C 1.447 178.342 176.870 0.042 0.000 1.117 153 L CA 1.198 55.976 54.840 -0.104 0.000 0.782 153 L CB -0.417 41.716 42.059 0.124 0.000 0.914 153 L HN 0.810 nan 8.230 nan 0.000 0.441 154 Y N -4.134 116.168 120.300 0.004 0.000 2.717 154 Y HA 0.388 4.938 4.550 -0.000 0.000 0.250 154 Y C 0.354 176.258 175.900 0.006 0.000 1.149 154 Y CA -0.913 57.190 58.100 0.005 0.000 1.211 154 Y CB -0.076 38.387 38.460 0.004 0.000 1.289 154 Y HN -0.063 nan 8.280 nan 0.000 0.552 155 N N 2.187 120.827 118.700 -0.100 0.000 2.664 155 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 155 N C -2.566 172.916 175.510 -0.047 0.000 1.108 155 N CA -2.285 50.732 53.050 -0.054 0.000 0.822 155 N CB 1.830 40.260 38.487 -0.096 0.000 1.199 155 N HN -0.081 nan 8.380 nan 0.000 0.529 156 P HA -0.121 nan 4.420 nan 0.000 0.215 156 P C 1.056 178.352 177.300 -0.007 0.000 1.157 156 P CA 1.571 64.668 63.100 -0.006 0.000 0.874 156 P CB 0.374 32.080 31.700 0.009 0.000 0.790 157 A N -0.646 122.172 122.820 -0.003 0.000 1.865 157 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 157 A C 2.168 179.749 177.584 -0.004 0.000 1.191 157 A CA 1.761 53.799 52.037 0.001 0.000 0.623 157 A CB -1.714 17.289 19.000 0.006 0.000 0.826 157 A HN 0.185 nan 8.150 nan 0.000 0.444 158 L N -0.197 121.014 121.223 -0.020 0.000 2.083 158 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 158 L C 2.626 179.476 176.870 -0.034 0.000 1.083 158 L CA 2.201 57.022 54.840 -0.031 0.000 0.752 158 L CB -0.829 41.194 42.059 -0.061 0.000 0.899 158 L HN 0.352 nan 8.230 nan 0.000 0.433 159 A N -0.380 122.415 122.820 -0.042 0.000 1.940 159 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 159 A C 2.453 180.035 177.584 -0.003 0.000 1.176 159 A CA 1.974 53.991 52.037 -0.034 0.000 0.631 159 A CB -1.158 17.821 19.000 -0.035 0.000 0.814 159 A HN 0.603 nan 8.150 nan 0.000 0.446 160 A N -0.431 122.391 122.820 0.005 0.000 1.930 160 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 160 A C 2.234 179.839 177.584 0.036 0.000 1.175 160 A CA 1.276 53.325 52.037 0.019 0.000 0.627 160 A CB -0.409 18.601 19.000 0.017 0.000 0.815 160 A HN 0.540 nan 8.150 nan 0.000 0.443 161 R N -1.139 119.383 120.500 0.036 0.000 2.115 161 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 161 R C 2.024 178.385 176.300 0.102 0.000 1.111 161 R CA 1.280 57.418 56.100 0.063 0.000 0.976 161 R CB -0.503 29.827 30.300 0.049 0.000 0.870 161 R HN 0.483 nan 8.270 nan 0.000 0.445 162 L N 1.526 122.786 121.223 0.062 0.000 2.056 162 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 162 L C 2.243 179.194 176.870 0.136 0.000 1.078 162 L CA 1.890 56.777 54.840 0.079 0.000 0.749 162 L CB -0.477 41.579 42.059 -0.005 0.000 0.901 162 L HN 0.017 nan 8.230 nan 0.000 0.433 163 E N -0.771 119.480 120.200 0.085 0.000 2.085 163 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 163 E C 1.968 178.624 176.600 0.092 0.000 0.994 163 E CA 2.219 58.665 56.400 0.077 0.000 0.801 163 E CB -0.559 29.167 29.700 0.044 0.000 0.743 163 E HN 0.500 nan 8.360 nan 0.000 0.453 164 T N -0.398 114.212 114.554 0.094 0.000 2.746 164 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 164 T C 1.216 175.971 174.700 0.093 0.000 1.039 164 T CA 1.340 63.485 62.100 0.074 0.000 1.142 164 T CB -0.647 68.261 68.868 0.066 0.000 0.866 164 T HN 0.427 nan 8.240 nan 0.000 0.444 165 W N 2.263 123.558 121.300 -0.009 0.000 2.335 165 W HA -0.132 4.528 4.660 -0.000 0.000 0.311 165 W C 2.388 178.902 176.519 -0.010 0.000 1.213 165 W CA 0.943 58.283 57.345 -0.009 0.000 1.274 165 W CB 0.016 29.469 29.460 -0.011 0.000 1.148 165 W HN -0.057 nan 8.180 nan 0.000 0.498 166 R N 0.155 120.880 120.500 0.374 0.000 2.096 166 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 166 R C 2.184 178.501 176.300 0.028 0.000 1.127 166 R CA 1.537 57.781 56.100 0.241 0.000 0.968 166 R CB -1.661 28.767 30.300 0.213 0.000 0.861 166 R HN 0.339 nan 8.270 nan 0.000 0.440 167 A N 1.171 124.000 122.820 0.015 0.000 1.902 167 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 167 A C 2.183 179.716 177.584 -0.085 0.000 1.181 167 A CA 1.091 53.112 52.037 -0.025 0.000 0.623 167 A CB -0.481 18.514 19.000 -0.008 0.000 0.818 167 A HN 0.216 nan 8.150 nan 0.000 0.443 168 L N -0.129 121.007 121.223 -0.146 0.000 2.056 168 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 168 L C 2.497 179.209 176.870 -0.264 0.000 1.078 168 L CA 2.592 57.309 54.840 -0.205 0.000 0.749 168 L CB -0.792 41.109 42.059 -0.264 0.000 0.901 168 L HN 0.620 nan 8.230 nan 0.000 0.433 169 Q N -1.191 118.381 119.800 -0.379 0.000 2.030 169 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 169 Q C 1.929 177.824 176.000 -0.175 0.000 0.986 169 Q CA 2.725 58.312 55.803 -0.360 0.000 0.843 169 Q CB -0.206 28.285 28.738 -0.412 0.000 0.904 169 Q HN 0.548 nan 8.270 nan 0.000 0.420 170 T N 0.526 115.012 114.554 -0.114 0.000 2.708 170 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 170 T C 1.747 176.409 174.700 -0.064 0.000 1.037 170 T CA 1.371 63.433 62.100 -0.064 0.000 1.146 170 T CB -0.407 68.440 68.868 -0.034 0.000 0.865 170 T HN 0.492 nan 8.240 nan 0.000 0.435 171 A N 0.973 123.750 122.820 -0.072 0.000 2.015 171 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 171 A C 2.449 179.993 177.584 -0.067 0.000 1.163 171 A CA 1.432 53.432 52.037 -0.061 0.000 0.646 171 A CB -0.468 18.497 19.000 -0.059 0.000 0.806 171 A HN 0.430 nan 8.150 nan 0.000 0.448 172 S N -0.521 115.125 115.700 -0.091 0.000 2.527 172 S HA 0.091 4.561 4.470 -0.000 0.000 0.222 172 S C 0.577 175.135 174.600 -0.070 0.000 0.985 172 S CA -0.030 58.118 58.200 -0.087 0.000 0.921 172 S CB -0.177 62.951 63.200 -0.120 0.000 0.772 172 S HN 0.255 nan 8.310 nan 0.000 0.529 173 V N 4.507 124.383 119.914 -0.063 0.000 2.485 173 V HA 0.107 4.227 4.120 -0.000 0.000 0.287 173 V C -1.940 174.132 176.094 -0.037 0.000 1.022 173 V CA -1.425 60.847 62.300 -0.048 0.000 1.067 173 V CB -0.282 31.517 31.823 -0.040 0.000 0.967 173 V HN 0.204 nan 8.190 nan 0.000 0.479 174 P HA 0.167 nan 4.420 nan 0.000 0.270 174 P C 0.669 177.957 177.300 -0.022 0.000 1.223 174 P CA -0.239 62.845 63.100 -0.026 0.000 0.785 174 P CB 0.510 32.196 31.700 -0.024 0.000 0.923 175 N N -0.725 117.963 118.700 -0.019 0.000 2.415 175 N HA 0.004 4.744 4.740 -0.000 0.000 0.176 175 N C 0.139 175.641 175.510 -0.013 0.000 1.042 175 N CA 0.639 53.680 53.050 -0.016 0.000 0.902 175 N CB 0.151 38.629 38.487 -0.014 0.000 0.986 175 N HN 0.509 nan 8.380 nan 0.000 0.447 176 S N 0.617 116.309 115.700 -0.013 0.000 2.546 176 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 176 S C -2.888 171.704 174.600 -0.012 0.000 1.121 176 S CA -1.146 57.047 58.200 -0.011 0.000 0.887 176 S CB 2.430 65.624 63.200 -0.010 0.000 1.094 176 S HN -0.087 nan 8.310 nan 0.000 0.474 177 P HA 0.395 nan 4.420 nan 0.000 0.274 177 P C -0.472 176.822 177.300 -0.010 0.000 1.231 177 P CA -0.502 62.592 63.100 -0.011 0.000 0.790 177 P CB 0.418 32.113 31.700 -0.009 0.000 0.951 178 I N 0.000 120.564 120.570 -0.010 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 178 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494