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 1nqz_1_A DATA FIRST_RESID 4 DATA SEQUENCE PHDPLDDIQA DPWALWLSGX XXXXXXXXXY RRAAVLVALT READPRVLLT DATA SEQUENCE VRSXXXXXXK GQIAFPGGSL DAGETPTQAA LREAQEEVAL DPAAVTLLGE DATA SEQUENCE LDDVFTPVGF HVTPVLGRIA PEALDTLRVT PEVAQIITPT LAELRAVPLV DATA SEQUENCE RERRTLPDGT EVPLYRYPWR GLDIWGMTAR VLHDLLE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.358 177.300 0.096 0.000 1.155 4 P CA 0.000 63.145 63.100 0.075 0.000 0.800 4 P CB 0.000 31.742 31.700 0.070 0.000 0.726 5 H N 1.446 120.537 119.070 0.034 0.000 2.610 5 H HA 0.333 4.891 4.556 0.003 0.000 0.336 5 H C -1.185 174.175 175.328 0.053 0.000 1.087 5 H CA 0.677 56.748 56.048 0.039 0.000 1.405 5 H CB 0.962 30.748 29.762 0.040 0.000 1.460 5 H HN 0.311 nan 8.280 nan 0.000 0.538 6 D N 5.360 125.476 120.400 -0.475 0.000 2.502 6 D HA 0.211 4.853 4.640 0.004 0.000 0.249 6 D C -1.963 174.143 176.300 -0.323 0.000 1.092 6 D CA -2.155 51.699 54.000 -0.242 0.000 0.839 6 D CB 2.403 43.142 40.800 -0.102 0.000 1.264 6 D HN 0.287 nan 8.370 nan 0.000 0.511 7 P HA -0.130 nan 4.420 nan 0.000 0.218 7 P C 1.587 178.884 177.300 -0.005 0.000 1.146 7 P CA 0.442 63.649 63.100 0.178 0.000 0.813 7 P CB 0.331 32.311 31.700 0.467 0.000 0.778 8 L N 0.006 121.175 121.223 -0.090 0.000 2.079 8 L HA -0.177 4.165 4.340 0.004 0.000 0.210 8 L C 1.518 178.209 176.870 -0.299 0.000 1.081 8 L CA 2.055 56.642 54.840 -0.421 0.000 0.752 8 L CB -1.172 40.780 42.059 -0.179 0.000 0.896 8 L HN -0.101 nan 8.230 nan 0.000 0.433 9 D N -0.576 119.698 120.400 -0.209 0.000 2.224 9 D HA -0.148 4.495 4.640 0.004 0.000 0.205 9 D C 1.659 177.894 176.300 -0.109 0.000 0.965 9 D CA 1.082 54.980 54.000 -0.170 0.000 0.852 9 D CB -0.092 40.607 40.800 -0.167 0.000 0.947 9 D HN 0.456 nan 8.370 nan 0.000 0.494 10 D N 0.598 120.949 120.400 -0.082 0.000 2.084 10 D HA -0.100 4.542 4.640 0.004 0.000 0.196 10 D C 2.165 178.484 176.300 0.032 0.000 0.985 10 D CA 0.309 54.327 54.000 0.030 0.000 0.826 10 D CB -0.205 40.669 40.800 0.123 0.000 0.978 10 D HN 0.161 nan 8.370 nan 0.000 0.456 11 I N 1.091 121.648 120.570 -0.022 0.000 2.361 11 I HA -0.212 3.960 4.170 0.004 0.000 0.251 11 I C 2.095 178.281 176.117 0.114 0.000 1.133 11 I CA 1.310 62.630 61.300 0.034 0.000 1.413 11 I CB -0.162 37.785 38.000 -0.089 0.000 1.073 11 I HN -0.054 nan 8.210 nan 0.000 0.424 12 Q N -0.091 119.697 119.800 -0.020 0.000 2.291 12 Q HA -0.075 4.267 4.340 0.004 0.000 0.205 12 Q C 1.904 177.826 176.000 -0.131 0.000 0.970 12 Q CA 1.270 56.999 55.803 -0.124 0.000 0.876 12 Q CB -0.100 28.476 28.738 -0.271 0.000 0.935 12 Q HN 0.670 nan 8.270 nan 0.000 0.455 13 A N 0.330 123.162 122.820 0.020 0.000 2.308 13 A HA -0.015 4.307 4.320 0.004 0.000 0.217 13 A C 0.254 178.016 177.584 0.295 0.000 1.216 13 A CA -0.148 51.988 52.037 0.165 0.000 0.864 13 A CB 0.261 19.328 19.000 0.111 0.000 0.902 13 A HN 0.117 nan 8.150 nan 0.000 0.499 14 D N 0.739 121.280 120.400 0.236 0.000 2.342 14 D HA 0.214 4.856 4.640 0.004 0.000 0.260 14 D C -1.677 174.719 176.300 0.159 0.000 1.278 14 D CA -1.994 52.113 54.000 0.177 0.000 0.910 14 D CB 1.065 41.968 40.800 0.171 0.000 1.079 14 D HN 0.051 nan 8.370 nan 0.000 0.496 15 P HA -0.087 nan 4.420 nan 0.000 0.218 15 P C 0.387 177.182 177.300 -0.841 0.000 1.146 15 P CA 1.134 63.748 63.100 -0.810 0.000 0.813 15 P CB 0.021 30.873 31.700 -1.413 0.000 0.778 16 W N -1.302 120.058 121.300 0.099 0.000 3.127 16 W HA 0.492 5.154 4.660 0.004 0.000 0.344 16 W C 0.421 176.972 176.519 0.055 0.000 1.151 16 W CA -0.594 56.786 57.345 0.059 0.000 1.765 16 W CB -0.226 29.247 29.460 0.022 0.000 1.085 16 W HN -0.212 nan 8.180 nan 0.000 0.596 17 A N 2.163 125.091 122.820 0.180 0.000 2.404 17 A HA 0.480 4.802 4.320 0.004 0.000 0.273 17 A C -0.265 177.274 177.584 -0.075 0.000 1.144 17 A CA -0.155 51.895 52.037 0.022 0.000 0.806 17 A CB 0.035 19.039 19.000 0.007 0.000 1.080 17 A HN 0.228 nan 8.150 nan 0.000 0.509 18 L N 2.200 123.317 121.223 -0.177 0.000 2.312 18 L HA 0.382 4.724 4.340 0.004 0.000 0.281 18 L C -0.747 175.872 176.870 -0.418 0.000 1.070 18 L CA -0.288 54.463 54.840 -0.147 0.000 0.805 18 L CB 0.949 42.972 42.059 -0.060 0.000 1.174 18 L HN 0.781 nan 8.230 nan 0.000 0.434 19 W N 5.121 126.387 121.300 -0.057 0.000 2.573 19 W HA 0.698 5.360 4.660 0.003 0.000 0.326 19 W C -0.284 176.101 176.519 -0.224 0.000 1.049 19 W CA -0.429 56.829 57.345 -0.145 0.000 1.220 19 W CB 1.478 30.886 29.460 -0.086 0.000 1.373 19 W HN 0.273 nan 8.180 nan 0.000 0.507 20 L N 0.377 121.440 121.223 -0.267 0.000 2.510 20 L HA 0.953 5.295 4.340 0.004 0.000 0.252 20 L C -0.443 176.078 176.870 -0.582 0.000 1.091 20 L CA -1.249 53.369 54.840 -0.370 0.000 0.888 20 L CB 2.129 43.946 42.059 -0.404 0.000 1.507 20 L HN 0.282 nan 8.230 nan 0.000 0.407 21 S N -1.039 114.507 115.700 -0.256 0.000 2.536 21 S HA 0.885 5.357 4.470 0.004 0.000 0.246 21 S C -0.460 174.267 174.600 0.212 0.000 1.077 21 S CA 0.035 58.257 58.200 0.037 0.000 1.091 21 S CB 0.771 64.022 63.200 0.086 0.000 1.148 21 S HN 1.733 nan 8.310 nan 0.000 0.447 34 R N 2.165 122.599 120.500 -0.110 0.000 2.298 34 R HA 0.503 4.846 4.340 0.004 0.000 0.310 34 R C -0.366 175.824 176.300 -0.184 0.000 1.068 34 R CA -0.273 55.630 56.100 -0.328 0.000 0.957 34 R CB 0.748 30.479 30.300 -0.948 0.000 1.003 34 R HN 0.018 nan 8.270 nan 0.000 0.454 35 R N 1.504 121.977 120.500 -0.045 0.000 2.474 35 R HA 0.644 4.986 4.340 0.004 0.000 0.295 35 R C -0.697 175.701 176.300 0.163 0.000 0.980 35 R CA -0.462 55.692 56.100 0.090 0.000 0.934 35 R CB 1.952 32.278 30.300 0.043 0.000 1.101 35 R HN 0.608 nan 8.270 nan 0.000 0.469 36 A N 1.106 124.067 122.820 0.236 0.000 2.583 36 A HA 0.907 5.229 4.320 0.004 0.000 0.289 36 A C -1.701 175.963 177.584 0.133 0.000 1.151 36 A CA -0.590 51.575 52.037 0.214 0.000 0.695 36 A CB 2.015 21.211 19.000 0.328 0.000 1.290 36 A HN 0.722 nan 8.150 nan 0.000 0.419 37 A N -0.729 122.135 122.820 0.074 0.000 2.572 37 A HA 0.807 5.130 4.320 0.004 0.000 0.295 37 A C -0.828 176.744 177.584 -0.021 0.000 1.072 37 A CA 0.051 52.100 52.037 0.020 0.000 0.691 37 A CB 1.218 20.224 19.000 0.009 0.000 1.291 37 A HN 2.314 nan 8.150 nan 0.000 0.404 38 V N -0.741 119.128 119.914 -0.075 0.000 2.876 38 V HA 0.860 4.982 4.120 0.004 0.000 0.312 38 V C -0.877 175.115 176.094 -0.171 0.000 1.085 38 V CA -0.919 61.319 62.300 -0.104 0.000 0.945 38 V CB 1.491 33.239 31.823 -0.126 0.000 1.017 38 V HN 1.199 nan 8.190 nan 0.000 0.428 39 L N 3.951 125.093 121.223 -0.135 0.000 2.292 39 L HA 0.704 5.047 4.340 0.004 0.000 0.284 39 L C -0.232 176.478 176.870 -0.266 0.000 1.065 39 L CA 0.090 54.837 54.840 -0.154 0.000 0.806 39 L CB 1.572 43.589 42.059 -0.071 0.000 1.175 39 L HN 0.641 nan 8.230 nan 0.000 0.431 40 V N 6.184 125.891 119.914 -0.345 0.000 2.250 40 V HA 0.573 4.695 4.120 0.004 0.000 0.268 40 V C 0.380 176.364 176.094 -0.183 0.000 1.043 40 V CA -0.437 61.600 62.300 -0.437 0.000 0.814 40 V CB 0.551 32.013 31.823 -0.601 0.000 1.072 40 V HN 0.926 nan 8.190 nan 0.000 0.451 41 A N 5.624 128.395 122.820 -0.082 0.000 2.320 41 A HA 0.817 5.140 4.320 0.004 0.000 0.287 41 A C -0.790 176.768 177.584 -0.043 0.000 1.181 41 A CA -0.247 51.758 52.037 -0.055 0.000 0.831 41 A CB 0.422 19.403 19.000 -0.033 0.000 1.102 41 A HN 0.554 nan 8.150 nan 0.000 0.513 42 L N 2.294 123.486 121.223 -0.052 0.000 2.346 42 L HA 0.515 4.857 4.340 0.004 0.000 0.276 42 L C 1.000 177.845 176.870 -0.041 0.000 1.006 42 L CA -0.118 54.692 54.840 -0.050 0.000 0.817 42 L CB 1.621 43.645 42.059 -0.058 0.000 1.272 42 L HN 0.819 nan 8.230 nan 0.000 0.421 43 T N -0.518 114.014 114.554 -0.037 0.000 2.913 43 T HA 0.300 4.652 4.350 0.004 0.000 0.297 43 T C 0.440 175.123 174.700 -0.028 0.000 1.029 43 T CA -0.692 61.390 62.100 -0.029 0.000 1.104 43 T CB 0.637 69.490 68.868 -0.025 0.000 0.964 43 T HN 0.526 nan 8.240 nan 0.000 0.532 44 R N 2.384 122.870 120.500 -0.023 0.000 2.891 44 R HA 0.232 4.574 4.340 0.004 0.000 0.248 44 R C 0.144 176.433 176.300 -0.017 0.000 1.439 44 R CA -0.240 55.847 56.100 -0.021 0.000 1.288 44 R CB -0.301 29.987 30.300 -0.019 0.000 1.212 44 R HN 0.933 nan 8.270 nan 0.000 0.605 45 E N 0.985 121.175 120.200 -0.018 0.000 2.447 45 E HA 0.369 4.722 4.350 0.004 0.000 0.279 45 E C -0.314 176.278 176.600 -0.014 0.000 1.053 45 E CA -0.781 55.610 56.400 -0.014 0.000 0.840 45 E CB 0.466 30.159 29.700 -0.011 0.000 1.409 45 E HN 0.100 nan 8.360 nan 0.000 0.461 46 A N 0.583 123.397 122.820 -0.010 0.000 1.859 46 A HA -0.178 4.144 4.320 0.004 0.000 0.217 46 A C 0.975 178.552 177.584 -0.011 0.000 1.198 46 A CA 2.244 54.276 52.037 -0.009 0.000 0.629 46 A CB -0.739 18.258 19.000 -0.005 0.000 0.830 46 A HN 0.587 nan 8.150 nan 0.000 0.446 47 D N -0.249 120.146 120.400 -0.009 0.000 2.493 47 D HA 0.433 5.076 4.640 0.004 0.000 0.235 47 D C -2.823 173.467 176.300 -0.017 0.000 1.117 47 D CA -2.459 51.535 54.000 -0.010 0.000 0.930 47 D CB 0.450 41.250 40.800 0.001 0.000 1.010 47 D HN 0.060 nan 8.370 nan 0.000 0.514 48 P HA 0.042 nan 4.420 nan 0.000 0.264 48 P C -0.378 176.892 177.300 -0.051 0.000 1.183 48 P CA 0.251 63.328 63.100 -0.038 0.000 0.763 48 P CB 0.552 32.226 31.700 -0.045 0.000 0.807 49 R N 1.491 121.960 120.500 -0.052 0.000 2.604 49 R HA 0.638 4.980 4.340 0.004 0.000 0.287 49 R C -0.857 175.393 176.300 -0.084 0.000 0.970 49 R CA -1.135 54.920 56.100 -0.074 0.000 0.946 49 R CB 1.831 32.100 30.300 -0.051 0.000 1.127 49 R HN 0.246 nan 8.270 nan 0.000 0.473 50 V N 4.231 124.071 119.914 -0.123 0.000 2.459 50 V HA 0.293 4.416 4.120 0.004 0.000 0.295 50 V C -0.880 175.159 176.094 -0.092 0.000 1.029 50 V CA -0.975 61.273 62.300 -0.085 0.000 0.874 50 V CB 1.617 33.392 31.823 -0.080 0.000 0.985 50 V HN 0.527 nan 8.190 nan 0.000 0.438 51 L N 8.135 129.344 121.223 -0.023 0.000 2.385 51 L HA 0.493 4.835 4.340 0.004 0.000 0.281 51 L C -0.688 176.162 176.870 -0.033 0.000 1.106 51 L CA 0.863 55.686 54.840 -0.028 0.000 0.856 51 L CB -0.078 41.980 42.059 -0.001 0.000 1.186 51 L HN 0.644 nan 8.230 nan 0.000 0.453 52 L N 3.851 124.987 121.223 -0.144 0.000 2.309 52 L HA 0.745 5.088 4.340 0.004 0.000 0.261 52 L C -0.053 176.720 176.870 -0.161 0.000 1.021 52 L CA -0.680 54.013 54.840 -0.245 0.000 0.823 52 L CB 2.566 44.371 42.059 -0.422 0.000 1.366 52 L HN 0.681 nan 8.230 nan 0.000 0.423 53 T N -1.559 112.893 114.554 -0.170 0.000 2.916 53 T HA 0.721 5.073 4.350 0.004 0.000 0.292 53 T C -0.912 173.725 174.700 -0.104 0.000 1.055 53 T CA -0.734 61.304 62.100 -0.103 0.000 1.009 53 T CB 1.965 70.787 68.868 -0.077 0.000 1.118 53 T HN 0.169 nan 8.240 nan 0.000 0.497 54 V N 3.056 122.936 119.914 -0.056 0.000 2.378 54 V HA 0.507 4.629 4.120 0.004 0.000 0.288 54 V C 0.026 176.101 176.094 -0.033 0.000 1.016 54 V CA -1.025 61.252 62.300 -0.039 0.000 0.840 54 V CB 1.258 33.080 31.823 -0.003 0.000 0.994 54 V HN 0.790 nan 8.190 nan 0.000 0.431 55 R N 2.554 123.029 120.500 -0.041 0.000 2.594 55 R HA 0.365 4.707 4.340 0.004 0.000 0.272 55 R C 0.768 177.062 176.300 -0.009 0.000 1.074 55 R CA -0.107 55.975 56.100 -0.030 0.000 1.105 55 R CB 0.903 31.178 30.300 -0.041 0.000 1.008 55 R HN 0.858 nan 8.270 nan 0.000 0.472 64 G N 1.209 110.036 108.800 0.044 0.000 2.503 64 G HA2 0.197 4.159 3.960 0.004 0.000 0.257 64 G HA3 0.197 4.159 3.960 0.004 0.000 0.257 64 G C -0.378 174.545 174.900 0.038 0.000 1.214 64 G CA -0.045 45.076 45.100 0.035 0.000 0.839 64 G HN 0.517 nan 8.290 nan 0.000 0.559 65 Q N 0.955 120.763 119.800 0.015 0.000 2.271 65 Q HA 0.219 4.561 4.340 0.004 0.000 0.273 65 Q C -0.067 175.872 176.000 -0.103 0.000 1.051 65 Q CA 0.156 55.940 55.803 -0.031 0.000 0.901 65 Q CB 0.276 28.977 28.738 -0.061 0.000 1.174 65 Q HN 0.387 nan 8.270 nan 0.000 0.385 66 I N 3.998 124.478 120.570 -0.150 0.000 2.371 66 I HA 0.567 4.739 4.170 0.004 0.000 0.290 66 I C -0.016 175.901 176.117 -0.334 0.000 1.028 66 I CA -0.299 60.877 61.300 -0.205 0.000 1.345 66 I CB 0.762 38.658 38.000 -0.174 0.000 1.407 66 I HN 0.793 nan 8.210 nan 0.000 0.501 67 A N 6.199 128.823 122.820 -0.327 0.000 2.610 67 A HA 0.728 5.050 4.320 0.004 0.000 0.291 67 A C -1.190 176.189 177.584 -0.341 0.000 1.086 67 A CA -0.572 51.246 52.037 -0.364 0.000 0.677 67 A CB 0.861 19.708 19.000 -0.254 0.000 1.278 67 A HN 0.463 nan 8.150 nan 0.000 0.414 68 F N 0.585 120.415 119.950 -0.200 0.000 2.380 68 F HA 0.476 5.005 4.527 0.003 0.000 0.325 68 F C -1.847 173.871 175.800 -0.136 0.000 1.136 68 F CA -1.559 56.341 58.000 -0.165 0.000 1.171 68 F CB 0.762 39.661 39.000 -0.169 0.000 1.230 68 F HN 0.236 nan 8.300 nan 0.000 0.554 69 P HA 0.301 nan 4.420 nan 0.000 0.268 69 P C -0.260 177.052 177.300 0.020 0.000 1.204 69 P CA 0.199 63.316 63.100 0.028 0.000 0.768 69 P CB 0.726 32.436 31.700 0.018 0.000 0.842 70 G N 0.312 109.109 108.800 -0.006 0.000 2.321 70 G HA2 0.600 4.562 3.960 0.004 0.000 0.296 70 G HA3 0.600 4.562 3.960 0.004 0.000 0.296 70 G C -1.097 173.795 174.900 -0.013 0.000 1.287 70 G CA 0.021 45.114 45.100 -0.012 0.000 0.846 70 G HN 0.764 nan 8.290 nan 0.000 0.508 71 G N -1.465 107.337 108.800 0.003 0.000 2.315 71 G HA2 0.584 4.546 3.960 0.004 0.000 0.294 71 G HA3 0.584 4.546 3.960 0.004 0.000 0.294 71 G C -0.565 174.382 174.900 0.077 0.000 1.300 71 G CA 0.322 45.436 45.100 0.024 0.000 0.843 71 G HN 1.392 nan 8.290 nan 0.000 0.527 72 S N -0.215 115.556 115.700 0.118 0.000 2.576 72 S HA 0.438 4.910 4.470 0.004 0.000 0.276 72 S C 0.767 175.423 174.600 0.094 0.000 1.339 72 S CA -0.454 57.842 58.200 0.160 0.000 1.039 72 S CB 0.523 63.837 63.200 0.189 0.000 0.902 72 S HN 0.521 nan 8.310 nan 0.000 0.516 73 L N 2.975 124.248 121.223 0.083 0.000 2.416 73 L HA 0.212 4.554 4.340 0.004 0.000 0.272 73 L C 0.529 177.426 176.870 0.044 0.000 1.161 73 L CA -0.470 54.401 54.840 0.051 0.000 0.845 73 L CB 0.101 42.185 42.059 0.041 0.000 1.119 73 L HN 0.529 nan 8.230 nan 0.000 0.464 74 D N 1.247 121.667 120.400 0.034 0.000 2.398 74 D HA 0.307 4.949 4.640 0.004 0.000 0.247 74 D C 0.196 176.510 176.300 0.023 0.000 1.227 74 D CA -0.226 53.792 54.000 0.030 0.000 0.980 74 D CB 1.025 41.840 40.800 0.025 0.000 1.106 74 D HN 0.618 nan 8.370 nan 0.000 0.493 75 A N -0.443 122.389 122.820 0.020 0.000 2.520 75 A HA 0.447 4.769 4.320 0.004 0.000 0.245 75 A C 1.336 178.927 177.584 0.011 0.000 1.072 75 A CA 0.557 52.603 52.037 0.015 0.000 0.761 75 A CB -0.317 18.691 19.000 0.014 0.000 1.004 75 A HN 0.781 nan 8.150 nan 0.000 0.499 76 G N 1.025 109.830 108.800 0.008 0.000 2.168 76 G HA2 -0.260 3.702 3.960 0.004 0.000 0.263 76 G HA3 -0.260 3.702 3.960 0.004 0.000 0.263 76 G C 0.166 175.069 174.900 0.005 0.000 0.977 76 G CA 0.771 45.874 45.100 0.005 0.000 0.659 76 G HN 1.112 nan 8.290 nan 0.000 0.533 77 E N 1.104 121.308 120.200 0.008 0.000 2.191 77 E HA 0.559 4.911 4.350 0.004 0.000 0.278 77 E C 1.023 177.626 176.600 0.006 0.000 0.972 77 E CA -0.004 56.401 56.400 0.007 0.000 0.804 77 E CB 0.807 30.514 29.700 0.012 0.000 1.110 77 E HN 0.343 nan 8.360 nan 0.000 0.394 78 T N 1.133 115.688 114.554 0.003 0.000 2.816 78 T HA 0.250 4.602 4.350 0.004 0.000 0.282 78 T C -1.931 172.771 174.700 0.003 0.000 0.993 78 T CA -1.455 60.646 62.100 0.000 0.000 0.994 78 T CB 1.148 70.013 68.868 -0.004 0.000 1.025 78 T HN 0.258 nan 8.240 nan 0.000 0.529 79 P HA -0.049 nan 4.420 nan 0.000 0.215 79 P C 1.683 178.979 177.300 -0.006 0.000 1.157 79 P CA 1.234 64.338 63.100 0.006 0.000 0.868 79 P CB -0.274 31.430 31.700 0.007 0.000 0.788 80 T N -0.427 114.120 114.554 -0.012 0.000 2.746 80 T HA -0.202 4.150 4.350 0.004 0.000 0.267 80 T C 1.839 176.530 174.700 -0.015 0.000 1.039 80 T CA 1.373 63.462 62.100 -0.019 0.000 1.142 80 T CB -0.776 68.080 68.868 -0.020 0.000 0.866 80 T HN 0.303 nan 8.240 nan 0.000 0.444 81 Q N 0.665 120.460 119.800 -0.009 0.000 2.084 81 Q HA -0.033 4.309 4.340 0.004 0.000 0.202 81 Q C 2.758 178.756 176.000 -0.003 0.000 0.978 81 Q CA 1.422 57.222 55.803 -0.006 0.000 0.844 81 Q CB -0.352 28.385 28.738 -0.002 0.000 0.898 81 Q HN 0.565 nan 8.270 nan 0.000 0.426 82 A N 1.323 124.143 122.820 0.001 0.000 1.877 82 A HA -0.131 4.192 4.320 0.004 0.000 0.216 82 A C 2.356 179.938 177.584 -0.003 0.000 1.186 82 A CA 1.631 53.672 52.037 0.006 0.000 0.620 82 A CB -0.935 18.075 19.000 0.017 0.000 0.822 82 A HN 0.397 nan 8.150 nan 0.000 0.443 83 A N -0.203 122.609 122.820 -0.013 0.000 1.883 83 A HA -0.107 4.215 4.320 0.004 0.000 0.217 83 A C 2.210 179.779 177.584 -0.024 0.000 1.186 83 A CA 1.670 53.692 52.037 -0.026 0.000 0.624 83 A CB -0.714 18.258 19.000 -0.047 0.000 0.822 83 A HN 0.483 nan 8.150 nan 0.000 0.444 84 L N -1.130 120.081 121.223 -0.021 0.000 2.046 84 L HA -0.186 4.157 4.340 0.004 0.000 0.208 84 L C 2.817 179.680 176.870 -0.012 0.000 1.077 84 L CA 1.815 56.644 54.840 -0.018 0.000 0.747 84 L CB -0.513 41.535 42.059 -0.017 0.000 0.896 84 L HN 0.512 nan 8.230 nan 0.000 0.432 85 R N 0.167 120.663 120.500 -0.007 0.000 2.073 85 R HA -0.184 4.159 4.340 0.004 0.000 0.234 85 R C 2.209 178.507 176.300 -0.003 0.000 1.134 85 R CA 1.451 57.550 56.100 -0.003 0.000 0.952 85 R CB -0.083 30.218 30.300 0.001 0.000 0.850 85 R HN 0.269 nan 8.270 nan 0.000 0.433 86 E N 0.442 120.640 120.200 -0.003 0.000 2.077 86 E HA -0.171 4.181 4.350 0.004 0.000 0.193 86 E C 1.895 178.492 176.600 -0.006 0.000 0.989 86 E CA 1.418 57.816 56.400 -0.004 0.000 0.800 86 E CB -0.281 29.416 29.700 -0.005 0.000 0.746 86 E HN 0.509 nan 8.360 nan 0.000 0.452 87 A N 0.997 123.812 122.820 -0.008 0.000 1.933 87 A HA -0.230 4.092 4.320 0.004 0.000 0.218 87 A C 2.149 179.729 177.584 -0.007 0.000 1.175 87 A CA 1.788 53.820 52.037 -0.008 0.000 0.628 87 A CB -0.487 18.506 19.000 -0.012 0.000 0.814 87 A HN 0.267 nan 8.150 nan 0.000 0.444 88 Q N -0.483 119.313 119.800 -0.007 0.000 2.123 88 Q HA -0.155 4.187 4.340 0.004 0.000 0.199 88 Q C 1.813 177.811 176.000 -0.003 0.000 0.966 88 Q CA 1.481 57.281 55.803 -0.005 0.000 0.845 88 Q CB -0.086 28.650 28.738 -0.005 0.000 0.907 88 Q HN 0.779 nan 8.270 nan 0.000 0.439 89 E N 0.079 120.278 120.200 -0.002 0.000 2.107 89 E HA -0.159 4.193 4.350 0.004 0.000 0.191 89 E C 1.822 178.421 176.600 -0.002 0.000 0.982 89 E CA 1.060 57.460 56.400 -0.000 0.000 0.809 89 E CB 0.152 29.853 29.700 0.002 0.000 0.756 89 E HN 0.442 nan 8.360 nan 0.000 0.459 90 E N 0.175 120.372 120.200 -0.004 0.000 2.033 90 E HA -0.092 4.260 4.350 0.004 0.000 0.189 90 E C 1.730 178.326 176.600 -0.007 0.000 0.979 90 E CA 1.466 57.862 56.400 -0.007 0.000 0.802 90 E CB 0.404 30.098 29.700 -0.011 0.000 0.763 90 E HN 0.185 nan 8.360 nan 0.000 0.449 91 V N -3.608 116.302 119.914 -0.007 0.000 3.166 91 V HA 0.635 4.757 4.120 0.004 0.000 0.332 91 V C 0.512 176.603 176.094 -0.005 0.000 1.434 91 V CA -0.005 62.292 62.300 -0.006 0.000 1.121 91 V CB 0.249 32.066 31.823 -0.008 0.000 1.062 91 V HN 0.195 nan 8.190 nan 0.000 0.489 92 A N 0.218 123.035 122.820 -0.004 0.000 2.860 92 A HA -0.216 4.106 4.320 0.004 0.000 0.267 92 A C 0.105 177.686 177.584 -0.005 0.000 1.421 92 A CA 1.101 53.136 52.037 -0.004 0.000 0.831 92 A CB -2.258 16.741 19.000 -0.003 0.000 1.041 92 A HN 1.415 nan 8.150 nan 0.000 0.623 93 L N 1.093 122.312 121.223 -0.007 0.000 2.433 93 L HA 0.501 4.843 4.340 0.004 0.000 0.275 93 L C 0.315 177.179 176.870 -0.009 0.000 1.128 93 L CA 0.194 55.029 54.840 -0.009 0.000 0.875 93 L CB 0.488 42.541 42.059 -0.010 0.000 1.171 93 L HN 0.376 nan 8.230 nan 0.000 0.463 94 D N 7.075 127.470 120.400 -0.009 0.000 2.371 94 D HA 0.130 4.773 4.640 0.004 0.000 0.256 94 D C -1.764 174.530 176.300 -0.011 0.000 1.193 94 D CA -1.852 52.143 54.000 -0.008 0.000 0.881 94 D CB 1.502 42.297 40.800 -0.007 0.000 1.143 94 D HN 0.398 nan 8.370 nan 0.000 0.473 95 P HA -0.136 nan 4.420 nan 0.000 0.217 95 P C 0.790 178.082 177.300 -0.014 0.000 1.148 95 P CA 1.477 64.569 63.100 -0.013 0.000 0.828 95 P CB 0.150 31.843 31.700 -0.012 0.000 0.783 96 A N -0.443 122.370 122.820 -0.011 0.000 2.168 96 A HA 0.076 4.398 4.320 0.004 0.000 0.215 96 A C 2.102 179.679 177.584 -0.012 0.000 1.152 96 A CA 1.410 53.441 52.037 -0.011 0.000 0.716 96 A CB -1.189 17.805 19.000 -0.009 0.000 0.794 96 A HN 0.208 nan 8.150 nan 0.000 0.465 97 A N -0.705 122.107 122.820 -0.013 0.000 2.208 97 A HA 0.412 4.735 4.320 0.004 0.000 0.209 97 A C 0.606 178.180 177.584 -0.017 0.000 1.161 97 A CA 0.369 52.398 52.037 -0.014 0.000 0.782 97 A CB -0.139 18.853 19.000 -0.013 0.000 0.816 97 A HN 0.251 nan 8.150 nan 0.000 0.477 98 V N 1.053 120.955 119.914 -0.019 0.000 2.394 98 V HA 0.301 4.423 4.120 0.004 0.000 0.282 98 V C -0.038 176.041 176.094 -0.025 0.000 1.031 98 V CA -0.361 61.925 62.300 -0.024 0.000 0.881 98 V CB 1.270 33.077 31.823 -0.028 0.000 0.982 98 V HN 0.218 nan 8.190 nan 0.000 0.451 99 T N 6.794 121.332 114.554 -0.027 0.000 2.733 99 T HA 0.479 4.831 4.350 0.004 0.000 0.294 99 T C 0.033 174.714 174.700 -0.032 0.000 0.956 99 T CA -0.228 61.856 62.100 -0.026 0.000 0.987 99 T CB 0.275 69.128 68.868 -0.025 0.000 0.920 99 T HN 0.373 nan 8.240 nan 0.000 0.470 100 L N 4.695 125.900 121.223 -0.031 0.000 2.418 100 L HA 0.239 4.581 4.340 0.004 0.000 0.274 100 L C 1.115 177.964 176.870 -0.036 0.000 1.135 100 L CA -0.132 54.686 54.840 -0.036 0.000 0.870 100 L CB 0.338 42.379 42.059 -0.032 0.000 1.154 100 L HN 0.614 nan 8.230 nan 0.000 0.462 101 L N 3.382 124.579 121.223 -0.043 0.000 2.640 101 L HA 0.376 4.718 4.340 0.004 0.000 0.230 101 L C 1.036 177.882 176.870 -0.041 0.000 1.123 101 L CA 0.117 54.932 54.840 -0.042 0.000 0.900 101 L CB -0.218 41.812 42.059 -0.049 0.000 1.146 101 L HN 0.962 nan 8.230 nan 0.000 0.484 102 G N 1.152 109.927 108.800 -0.042 0.000 2.447 102 G HA2 -0.103 3.859 3.960 0.004 0.000 0.220 102 G HA3 -0.103 3.859 3.960 0.004 0.000 0.220 102 G C -1.105 173.766 174.900 -0.048 0.000 1.261 102 G CA -0.563 44.514 45.100 -0.038 0.000 1.000 102 G HN 0.135 nan 8.290 nan 0.000 0.515 103 E N -0.657 119.518 120.200 -0.042 0.000 2.392 103 E HA 0.746 5.098 4.350 0.004 0.000 0.269 103 E C -0.238 176.336 176.600 -0.043 0.000 0.924 103 E CA -0.976 55.394 56.400 -0.051 0.000 0.784 103 E CB 1.917 31.595 29.700 -0.036 0.000 1.292 103 E HN 0.621 nan 8.360 nan 0.000 0.447 104 L N 0.304 121.494 121.223 -0.055 0.000 2.488 104 L HA 0.283 4.625 4.340 0.004 0.000 0.249 104 L C 0.495 177.366 176.870 0.001 0.000 1.151 104 L CA -0.884 53.933 54.840 -0.038 0.000 0.806 104 L CB 0.360 42.380 42.059 -0.066 0.000 1.261 104 L HN 0.388 nan 8.230 nan 0.000 0.484 105 D N 0.242 120.658 120.400 0.028 0.000 2.399 105 D HA 0.038 4.681 4.640 0.004 0.000 0.241 105 D C -0.689 175.671 176.300 0.100 0.000 1.133 105 D CA -0.062 53.982 54.000 0.073 0.000 0.890 105 D CB 0.663 41.519 40.800 0.094 0.000 1.201 105 D HN 0.321 nan 8.370 nan 0.000 0.432 106 D N 0.044 120.542 120.400 0.164 0.000 2.443 106 D HA 0.140 4.782 4.640 0.004 0.000 0.239 106 D C -0.001 176.443 176.300 0.240 0.000 1.136 106 D CA -0.057 54.077 54.000 0.223 0.000 0.879 106 D CB 0.910 41.941 40.800 0.385 0.000 1.195 106 D HN 0.047 nan 8.370 nan 0.000 0.443 107 V N -0.183 119.843 119.914 0.188 0.000 2.667 107 V HA 0.884 5.007 4.120 0.004 0.000 0.308 107 V C -0.515 175.742 176.094 0.271 0.000 1.048 107 V CA -0.844 61.545 62.300 0.148 0.000 0.928 107 V CB 1.201 33.085 31.823 0.102 0.000 1.004 107 V HN 0.456 nan 8.190 nan 0.000 0.444 108 F N 0.046 120.089 119.950 0.155 0.000 2.662 108 F HA 0.888 5.417 4.527 0.003 0.000 0.312 108 F C -0.525 175.153 175.800 -0.203 0.000 1.113 108 F CA -0.717 57.264 58.000 -0.032 0.000 0.951 108 F CB 1.649 40.300 39.000 -0.580 0.000 1.344 108 F HN 0.691 nan 8.300 nan 0.000 0.462 109 T N 1.188 115.548 114.554 -0.323 0.000 2.861 109 T HA 0.467 4.819 4.350 0.004 0.000 0.287 109 T C -2.199 172.437 174.700 -0.108 0.000 1.003 109 T CA -1.991 59.750 62.100 -0.598 0.000 0.977 109 T CB 1.738 69.792 68.868 -1.358 0.000 0.996 109 T HN 0.461 nan 8.240 nan 0.000 0.448 110 P HA -0.173 nan 4.420 nan 0.000 0.217 110 P C 1.609 178.946 177.300 0.060 0.000 1.158 110 P CA 0.861 63.995 63.100 0.057 0.000 0.887 110 P CB -0.000 31.714 31.700 0.023 0.000 0.792 111 V N -1.178 118.752 119.914 0.026 0.000 2.439 111 V HA -0.136 3.986 4.120 0.004 0.000 0.253 111 V C 1.205 177.365 176.094 0.111 0.000 1.074 111 V CA 2.432 64.775 62.300 0.071 0.000 1.076 111 V CB -1.213 30.661 31.823 0.085 0.000 0.664 111 V HN 0.442 nan 8.190 nan 0.000 0.461 112 G N -1.323 107.561 108.800 0.140 0.000 2.511 112 G HA2 -0.057 3.905 3.960 0.004 0.000 0.205 112 G HA3 -0.057 3.905 3.960 0.004 0.000 0.205 112 G C -0.693 174.269 174.900 0.105 0.000 1.098 112 G CA -0.185 45.002 45.100 0.145 0.000 0.812 112 G HN 0.386 nan 8.290 nan 0.000 0.497 113 F N 1.285 121.319 119.950 0.139 0.000 2.557 113 F HA 0.574 5.102 4.527 0.003 0.000 0.316 113 F C -0.011 175.951 175.800 0.270 0.000 1.141 113 F CA -0.716 57.410 58.000 0.209 0.000 0.922 113 F CB 2.028 41.172 39.000 0.239 0.000 1.194 113 F HN 0.171 nan 8.300 nan 0.000 0.443 114 H N 4.065 123.373 119.070 0.396 0.000 2.539 114 H HA 0.585 5.143 4.556 0.003 0.000 0.332 114 H C -1.248 174.291 175.328 0.352 0.000 1.031 114 H CA -0.426 55.831 56.048 0.349 0.000 1.206 114 H CB 2.095 31.934 29.762 0.129 0.000 1.446 114 H HN 0.305 nan 8.280 nan 0.000 0.496 115 V N 4.225 124.361 119.914 0.369 0.000 2.417 115 V HA 0.172 4.294 4.120 0.004 0.000 0.291 115 V C 0.357 176.541 176.094 0.152 0.000 1.024 115 V CA -0.675 61.764 62.300 0.232 0.000 0.861 115 V CB 1.801 33.689 31.823 0.108 0.000 0.985 115 V HN 0.752 nan 8.190 nan 0.000 0.436 116 T N 7.781 122.396 114.554 0.102 0.000 2.753 116 T HA 0.353 4.705 4.350 0.004 0.000 0.297 116 T C -2.582 172.100 174.700 -0.029 0.000 0.981 116 T CA -1.059 61.073 62.100 0.053 0.000 0.956 116 T CB 1.263 70.159 68.868 0.047 0.000 0.936 116 T HN 0.470 nan 8.240 nan 0.000 0.463 117 P HA 0.264 nan 4.420 nan 0.000 0.286 117 P C -0.549 176.658 177.300 -0.155 0.000 1.321 117 P CA -0.414 62.581 63.100 -0.177 0.000 0.790 117 P CB 0.641 32.203 31.700 -0.230 0.000 0.897 118 V N 6.021 125.842 119.914 -0.155 0.000 2.408 118 V HA 0.137 4.260 4.120 0.004 0.000 0.267 118 V C 0.919 176.924 176.094 -0.148 0.000 1.047 118 V CA -0.347 61.882 62.300 -0.119 0.000 0.937 118 V CB 0.381 32.152 31.823 -0.087 0.000 0.999 118 V HN 0.390 nan 8.190 nan 0.000 0.472 119 L N 4.673 125.822 121.223 -0.125 0.000 2.395 119 L HA 0.800 5.142 4.340 0.004 0.000 0.269 119 L C 0.793 177.608 176.870 -0.092 0.000 1.133 119 L CA 0.261 55.026 54.840 -0.125 0.000 0.812 119 L CB 1.117 43.111 42.059 -0.107 0.000 1.125 119 L HN 0.774 nan 8.230 nan 0.000 0.452 120 G N 1.715 110.461 108.800 -0.089 0.000 2.704 120 G HA2 0.615 4.578 3.960 0.004 0.000 0.293 120 G HA3 0.615 4.578 3.960 0.004 0.000 0.293 120 G C -1.939 172.927 174.900 -0.057 0.000 1.421 120 G CA -0.666 44.395 45.100 -0.065 0.000 0.870 120 G HN 0.482 nan 8.290 nan 0.000 0.492 121 R N 0.262 120.735 120.500 -0.045 0.000 2.621 121 R HA 0.724 5.066 4.340 0.004 0.000 0.292 121 R C -0.354 175.927 176.300 -0.031 0.000 0.969 121 R CA -0.751 55.325 56.100 -0.039 0.000 0.887 121 R CB 1.469 31.748 30.300 -0.035 0.000 1.180 121 R HN 0.695 nan 8.270 nan 0.000 0.450 122 I N 0.229 120.782 120.570 -0.029 0.000 3.002 122 I HA 0.737 4.909 4.170 0.004 0.000 0.310 122 I C -0.419 175.686 176.117 -0.020 0.000 1.087 122 I CA -1.344 59.942 61.300 -0.023 0.000 1.017 122 I CB 2.168 40.155 38.000 -0.022 0.000 1.226 122 I HN 0.657 nan 8.210 nan 0.000 0.443 123 A N 3.674 126.485 122.820 -0.016 0.000 2.407 123 A HA 0.485 4.807 4.320 0.004 0.000 0.248 123 A C -1.832 175.744 177.584 -0.013 0.000 1.082 123 A CA -1.188 50.841 52.037 -0.014 0.000 0.785 123 A CB -0.335 18.658 19.000 -0.011 0.000 1.020 123 A HN 0.732 nan 8.150 nan 0.000 0.489 124 P HA -0.149 nan 4.420 nan 0.000 0.216 124 P C 0.718 178.014 177.300 -0.007 0.000 1.150 124 P CA 1.468 64.562 63.100 -0.010 0.000 0.837 124 P CB 0.153 31.848 31.700 -0.008 0.000 0.786 125 E N -0.033 120.163 120.200 -0.006 0.000 2.204 125 E HA -0.130 4.222 4.350 0.004 0.000 0.195 125 E C 2.085 178.681 176.600 -0.005 0.000 0.990 125 E CA 1.281 57.678 56.400 -0.005 0.000 0.821 125 E CB -1.271 28.426 29.700 -0.004 0.000 0.750 125 E HN 0.182 nan 8.360 nan 0.000 0.477 126 A N 0.846 123.661 122.820 -0.008 0.000 1.986 126 A HA -0.191 4.131 4.320 0.004 0.000 0.220 126 A C 2.106 179.686 177.584 -0.007 0.000 1.171 126 A CA 1.219 53.251 52.037 -0.008 0.000 0.640 126 A CB -0.693 18.301 19.000 -0.011 0.000 0.811 126 A HN 0.250 nan 8.150 nan 0.000 0.451 127 L N -0.579 120.640 121.223 -0.007 0.000 2.141 127 L HA -0.181 4.161 4.340 0.004 0.000 0.209 127 L C 1.864 178.733 176.870 -0.002 0.000 1.094 127 L CA 1.240 56.077 54.840 -0.006 0.000 0.763 127 L CB -0.751 41.305 42.059 -0.006 0.000 0.908 127 L HN 0.266 nan 8.230 nan 0.000 0.437 128 D N -0.299 120.100 120.400 -0.001 0.000 2.182 128 D HA -0.154 4.488 4.640 0.004 0.000 0.201 128 D C 1.903 178.203 176.300 0.000 0.000 0.986 128 D CA 1.900 55.900 54.000 0.001 0.000 0.847 128 D CB -0.188 40.613 40.800 0.001 0.000 0.942 128 D HN 0.413 nan 8.370 nan 0.000 0.467 129 T N -2.274 112.279 114.554 -0.001 0.000 3.129 129 T HA 0.280 4.633 4.350 0.004 0.000 0.267 129 T C 0.894 175.593 174.700 -0.002 0.000 1.018 129 T CA -0.414 61.685 62.100 -0.001 0.000 0.903 129 T CB -0.093 68.774 68.868 -0.002 0.000 1.067 129 T HN -0.051 nan 8.240 nan 0.000 0.549 130 L N 1.748 122.970 121.223 -0.002 0.000 2.467 130 L HA 0.411 4.753 4.340 0.004 0.000 0.270 130 L C 0.682 177.551 176.870 -0.002 0.000 1.205 130 L CA -0.373 54.465 54.840 -0.003 0.000 0.828 130 L CB 0.462 42.518 42.059 -0.005 0.000 1.101 130 L HN 0.217 nan 8.230 nan 0.000 0.479 131 R N 1.741 122.240 120.500 -0.002 0.000 2.483 131 R HA 0.400 4.742 4.340 0.004 0.000 0.303 131 R C -1.243 175.056 176.300 -0.001 0.000 0.987 131 R CA -0.636 55.464 56.100 -0.001 0.000 0.881 131 R CB 1.749 32.049 30.300 -0.000 0.000 1.177 131 R HN 0.401 nan 8.270 nan 0.000 0.451 132 V N 4.251 124.164 119.914 -0.001 0.000 2.673 132 V HA 0.058 4.180 4.120 0.004 0.000 0.303 132 V C 0.570 176.664 176.094 -0.001 0.000 1.046 132 V CA 0.594 62.892 62.300 -0.002 0.000 1.126 132 V CB 1.351 33.174 31.823 -0.001 0.000 0.934 132 V HN 0.970 nan 8.190 nan 0.000 0.487 133 T N 3.519 118.072 114.554 -0.001 0.000 2.936 133 T HA 0.427 4.779 4.350 0.004 0.000 0.282 133 T C -1.846 172.855 174.700 0.002 0.000 1.003 133 T CA -1.910 60.191 62.100 0.001 0.000 1.005 133 T CB 1.366 70.234 68.868 0.001 0.000 1.097 133 T HN 0.384 nan 8.240 nan 0.000 0.532 134 P HA -0.188 nan 4.420 nan 0.000 0.217 134 P C 1.405 178.708 177.300 0.005 0.000 1.151 134 P CA 1.437 64.541 63.100 0.006 0.000 0.849 134 P CB -0.056 31.649 31.700 0.009 0.000 0.787 135 E N -1.048 119.154 120.200 0.003 0.000 2.418 135 E HA -0.017 4.335 4.350 0.004 0.000 0.197 135 E C -0.089 176.506 176.600 -0.008 0.000 1.026 135 E CA 0.493 56.892 56.400 -0.001 0.000 0.862 135 E CB -0.155 29.543 29.700 -0.004 0.000 0.799 135 E HN 0.016 nan 8.360 nan 0.000 0.518 136 V N 1.311 121.220 119.914 -0.008 0.000 2.448 136 V HA 0.380 4.502 4.120 0.004 0.000 0.295 136 V C 0.732 176.822 176.094 -0.006 0.000 1.025 136 V CA -0.001 62.291 62.300 -0.013 0.000 0.859 136 V CB 1.401 33.215 31.823 -0.016 0.000 0.988 136 V HN 0.293 nan 8.190 nan 0.000 0.431 137 A N 4.324 127.141 122.820 -0.006 0.000 1.903 137 A HA 0.158 4.480 4.320 0.004 0.000 0.213 137 A C 0.756 178.341 177.584 0.002 0.000 1.185 137 A CA 1.098 53.135 52.037 0.001 0.000 0.628 137 A CB 0.101 19.103 19.000 0.003 0.000 0.830 137 A HN 0.922 nan 8.150 nan 0.000 0.446 138 Q N -1.904 117.896 119.800 0.001 0.000 2.575 138 Q HA 0.691 5.033 4.340 0.004 0.000 0.290 138 Q C -1.759 174.241 176.000 0.000 0.000 0.963 138 Q CA -0.801 55.005 55.803 0.006 0.000 0.783 138 Q CB 1.021 29.770 28.738 0.018 0.000 1.467 138 Q HN 0.174 nan 8.270 nan 0.000 0.402 139 I N 2.492 123.065 120.570 0.006 0.000 2.354 139 I HA 0.489 4.661 4.170 0.004 0.000 0.292 139 I C -0.323 175.804 176.117 0.016 0.000 0.989 139 I CA -1.047 60.251 61.300 -0.004 0.000 1.188 139 I CB 1.460 39.457 38.000 -0.005 0.000 1.342 139 I HN 0.601 nan 8.210 nan 0.000 0.457 140 I N 2.645 123.211 120.570 -0.006 0.000 2.569 140 I HA 0.642 4.814 4.170 0.004 0.000 0.296 140 I C -0.181 175.878 176.117 -0.097 0.000 1.028 140 I CA -0.402 60.917 61.300 0.032 0.000 1.082 140 I CB 2.293 40.358 38.000 0.107 0.000 1.264 140 I HN 0.545 nan 8.210 nan 0.000 0.429 141 T N 1.902 116.410 114.554 -0.077 0.000 3.317 141 T HA 0.514 4.866 4.350 0.004 0.000 0.361 141 T C -2.680 171.864 174.700 -0.260 0.000 1.499 141 T CA -1.732 60.272 62.100 -0.160 0.000 1.529 141 T CB 0.342 69.178 68.868 -0.053 0.000 0.997 141 T HN 0.408 nan 8.240 nan 0.000 0.624 142 P HA 0.265 nan 4.420 nan 0.000 0.269 142 P C 0.317 177.409 177.300 -0.346 0.000 1.209 142 P CA -0.010 62.573 63.100 -0.861 0.000 0.776 142 P CB 0.593 31.413 31.700 -1.467 0.000 0.876 143 T N 2.000 116.469 114.554 -0.142 0.000 2.913 143 T HA 0.216 4.568 4.350 0.004 0.000 0.287 143 T C 1.582 176.216 174.700 -0.110 0.000 1.008 143 T CA -0.449 61.608 62.100 -0.073 0.000 1.067 143 T CB 0.107 68.986 68.868 0.018 0.000 0.996 143 T HN 0.214 nan 8.240 nan 0.000 0.513 144 L N 2.451 123.618 121.223 -0.094 0.000 2.093 144 L HA -0.033 4.309 4.340 0.004 0.000 0.208 144 L C 2.883 179.721 176.870 -0.054 0.000 1.085 144 L CA 1.334 56.114 54.840 -0.100 0.000 0.755 144 L CB -0.758 41.249 42.059 -0.086 0.000 0.904 144 L HN 0.763 nan 8.230 nan 0.000 0.435 145 A N 0.322 123.130 122.820 -0.020 0.000 1.877 145 A HA -0.223 4.100 4.320 0.004 0.000 0.216 145 A C 2.159 179.768 177.584 0.042 0.000 1.186 145 A CA 1.681 53.724 52.037 0.011 0.000 0.620 145 A CB -0.410 18.601 19.000 0.018 0.000 0.822 145 A HN 0.445 nan 8.150 nan 0.000 0.443 146 E N -0.072 120.167 120.200 0.065 0.000 2.031 146 E HA -0.164 4.188 4.350 0.004 0.000 0.193 146 E C 1.937 178.626 176.600 0.149 0.000 0.994 146 E CA 1.310 57.798 56.400 0.147 0.000 0.800 146 E CB -0.353 29.510 29.700 0.272 0.000 0.752 146 E HN 0.617 nan 8.360 nan 0.000 0.447 147 L N 0.550 121.796 121.223 0.038 0.000 2.131 147 L HA -0.169 4.173 4.340 0.004 0.000 0.210 147 L C 2.483 179.453 176.870 0.166 0.000 1.092 147 L CA 1.041 55.904 54.840 0.038 0.000 0.759 147 L CB -0.332 41.574 42.059 -0.255 0.000 0.903 147 L HN 0.071 nan 8.230 nan 0.000 0.435 148 R N -0.300 120.254 120.500 0.089 0.000 2.153 148 R HA -0.004 4.338 4.340 0.004 0.000 0.218 148 R C 2.207 178.571 176.300 0.106 0.000 1.072 148 R CA 1.010 57.168 56.100 0.096 0.000 0.990 148 R CB -0.156 30.165 30.300 0.035 0.000 0.889 148 R HN 0.314 nan 8.270 nan 0.000 0.452 149 A N 0.770 123.656 122.820 0.109 0.000 2.095 149 A HA 0.114 4.437 4.320 0.004 0.000 0.212 149 A C 1.020 178.671 177.584 0.113 0.000 1.162 149 A CA -0.072 52.023 52.037 0.097 0.000 0.753 149 A CB 0.299 19.349 19.000 0.084 0.000 0.840 149 A HN -0.007 nan 8.150 nan 0.000 0.468 150 V N 2.383 122.395 119.914 0.163 0.000 2.872 150 V HA 0.081 4.203 4.120 0.004 0.000 0.307 150 V C -1.860 174.303 176.094 0.115 0.000 1.072 150 V CA -0.798 61.603 62.300 0.169 0.000 1.148 150 V CB 0.555 32.541 31.823 0.271 0.000 0.954 150 V HN 0.384 nan 8.190 nan 0.000 0.490 151 P HA 0.119 nan 4.420 nan 0.000 0.256 151 P C -0.388 176.924 177.300 0.020 0.000 1.688 151 P CA -0.375 62.754 63.100 0.047 0.000 1.162 151 P CB 0.209 31.931 31.700 0.037 0.000 1.870 152 L N 4.563 125.779 121.223 -0.010 0.000 2.559 152 L HA -0.035 4.307 4.340 0.004 0.000 0.282 152 L C -0.215 176.619 176.870 -0.061 0.000 1.232 152 L CA 0.638 55.407 54.840 -0.118 0.000 0.885 152 L CB 0.476 42.452 42.059 -0.138 0.000 1.131 152 L HN 0.068 nan 8.230 nan 0.000 0.498 153 V N 6.666 126.534 119.914 -0.078 0.000 2.370 153 V HA 0.487 4.610 4.120 0.004 0.000 0.279 153 V C 0.122 176.196 176.094 -0.034 0.000 1.029 153 V CA -0.537 61.743 62.300 -0.035 0.000 0.870 153 V CB 1.136 32.947 31.823 -0.021 0.000 0.984 153 V HN 0.727 nan 8.190 nan 0.000 0.451 154 R N 4.173 124.645 120.500 -0.047 0.000 2.371 154 R HA 0.560 4.902 4.340 0.004 0.000 0.312 154 R C -0.582 175.637 176.300 -0.136 0.000 0.980 154 R CA -0.443 55.584 56.100 -0.123 0.000 0.867 154 R CB 2.003 32.269 30.300 -0.057 0.000 1.163 154 R HN 0.719 nan 8.270 nan 0.000 0.492 155 E N 1.806 121.897 120.200 -0.181 0.000 2.281 155 E HA 0.528 4.881 4.350 0.004 0.000 0.257 155 E C -0.706 175.804 176.600 -0.151 0.000 0.971 155 E CA -1.148 55.180 56.400 -0.120 0.000 0.839 155 E CB 2.438 32.094 29.700 -0.072 0.000 1.238 155 E HN 0.227 nan 8.360 nan 0.000 0.412 156 R N 0.468 120.914 120.500 -0.090 0.000 2.626 156 R HA 0.478 4.820 4.340 0.004 0.000 0.274 156 R C -1.338 174.939 176.300 -0.038 0.000 1.031 156 R CA -0.499 55.552 56.100 -0.081 0.000 0.898 156 R CB 1.597 31.854 30.300 -0.071 0.000 1.222 156 R HN 0.408 nan 8.270 nan 0.000 0.455 157 R N 0.404 120.888 120.500 -0.027 0.000 2.867 157 R HA 0.536 4.878 4.340 0.004 0.000 0.268 157 R C -1.178 175.118 176.300 -0.006 0.000 1.014 157 R CA -0.618 55.481 56.100 -0.002 0.000 0.946 157 R CB 2.684 33.001 30.300 0.028 0.000 1.208 157 R HN 0.538 nan 8.270 nan 0.000 0.477 158 T N 1.780 116.333 114.554 -0.001 0.000 2.856 158 T HA 0.467 4.820 4.350 0.004 0.000 0.283 158 T C -0.687 174.015 174.700 0.004 0.000 1.008 158 T CA -0.673 61.427 62.100 -0.000 0.000 0.997 158 T CB 1.091 69.958 68.868 -0.002 0.000 0.992 158 T HN 0.044 nan 8.240 nan 0.000 0.454 159 L N 3.907 125.135 121.223 0.008 0.000 2.454 159 L HA 0.371 4.714 4.340 0.004 0.000 0.256 159 L C -1.261 175.617 176.870 0.013 0.000 1.136 159 L CA -2.113 52.735 54.840 0.013 0.000 0.804 159 L CB -0.048 42.025 42.059 0.023 0.000 1.181 159 L HN 0.374 nan 8.230 nan 0.000 0.469 160 P HA -0.179 nan 4.420 nan 0.000 0.217 160 P C 0.617 177.925 177.300 0.014 0.000 1.148 160 P CA 1.369 64.476 63.100 0.012 0.000 0.834 160 P CB 0.050 31.759 31.700 0.015 0.000 0.783 161 D N -2.023 118.390 120.400 0.021 0.000 2.363 161 D HA 0.001 4.643 4.640 0.004 0.000 0.226 161 D C 1.410 177.721 176.300 0.018 0.000 1.020 161 D CA 1.003 55.017 54.000 0.022 0.000 0.892 161 D CB -0.626 40.193 40.800 0.032 0.000 0.900 161 D HN 0.261 nan 8.370 nan 0.000 0.531 162 G N -0.148 108.661 108.800 0.015 0.000 2.176 162 G HA2 -0.247 3.716 3.960 0.004 0.000 0.232 162 G HA3 -0.247 3.716 3.960 0.004 0.000 0.232 162 G C 0.390 175.298 174.900 0.013 0.000 0.986 162 G CA 0.233 45.340 45.100 0.011 0.000 0.643 162 G HN 0.428 nan 8.290 nan 0.000 0.522 163 T N 2.035 116.601 114.554 0.019 0.000 2.799 163 T HA 0.416 4.768 4.350 0.004 0.000 0.296 163 T C 0.504 175.212 174.700 0.013 0.000 0.947 163 T CA 0.228 62.341 62.100 0.022 0.000 1.141 163 T CB 0.851 69.740 68.868 0.036 0.000 0.891 163 T HN 0.428 nan 8.240 nan 0.000 0.533 164 E N 1.792 121.997 120.200 0.008 0.000 2.383 164 E HA 0.413 4.765 4.350 0.004 0.000 0.264 164 E C -0.677 175.917 176.600 -0.009 0.000 1.050 164 E CA -0.400 55.998 56.400 -0.004 0.000 0.896 164 E CB 0.889 30.586 29.700 -0.006 0.000 0.982 164 E HN 0.233 nan 8.360 nan 0.000 0.424 165 V N 4.449 124.347 119.914 -0.027 0.000 2.733 165 V HA 0.299 4.422 4.120 0.004 0.000 0.306 165 V C -2.373 173.667 176.094 -0.090 0.000 1.084 165 V CA -1.684 60.590 62.300 -0.043 0.000 0.905 165 V CB 2.157 33.958 31.823 -0.037 0.000 1.010 165 V HN 0.637 nan 8.190 nan 0.000 0.424 166 P HA 0.396 nan 4.420 nan 0.000 0.280 166 P C -1.263 175.776 177.300 -0.435 0.000 1.244 166 P CA -0.214 62.693 63.100 -0.323 0.000 0.784 166 P CB 1.428 32.913 31.700 -0.358 0.000 0.913 167 L N 3.845 124.763 121.223 -0.509 0.000 2.346 167 L HA 0.494 4.836 4.340 0.004 0.000 0.276 167 L C -0.270 176.267 176.870 -0.556 0.000 1.006 167 L CA -0.932 53.697 54.840 -0.351 0.000 0.817 167 L CB 1.399 43.389 42.059 -0.114 0.000 1.272 167 L HN 0.406 nan 8.230 nan 0.000 0.421 168 Y N 1.431 121.728 120.300 -0.005 0.000 2.562 168 Y HA 0.665 5.217 4.550 0.004 0.000 0.343 168 Y C -0.239 175.671 175.900 0.018 0.000 1.025 168 Y CA -0.975 57.088 58.100 -0.061 0.000 1.082 168 Y CB 2.226 40.630 38.460 -0.095 0.000 1.264 168 Y HN 0.386 nan 8.280 nan 0.000 0.478 169 R N 1.167 121.725 120.500 0.098 0.000 2.515 169 R HA 0.344 4.686 4.340 0.004 0.000 0.278 169 R C -2.251 174.040 176.300 -0.015 0.000 1.107 169 R CA -0.891 55.288 56.100 0.133 0.000 0.945 169 R CB 1.592 31.960 30.300 0.114 0.000 1.219 169 R HN 0.607 nan 8.270 nan 0.000 0.434 170 Y N 2.828 123.215 120.300 0.146 0.000 2.417 170 Y HA 0.310 4.862 4.550 0.004 0.000 0.336 170 Y C -1.995 173.998 175.900 0.155 0.000 0.961 170 Y CA -2.612 55.565 58.100 0.128 0.000 1.215 170 Y CB 1.580 40.085 38.460 0.075 0.000 1.120 170 Y HN 0.306 nan 8.280 nan 0.000 0.499 171 P HA 0.013 nan 4.420 nan 0.000 0.274 171 P C -0.977 176.485 177.300 0.271 0.000 1.470 171 P CA 0.034 63.256 63.100 0.204 0.000 1.001 171 P CB -0.017 31.753 31.700 0.116 0.000 1.332 172 W N 5.407 126.753 121.300 0.078 0.000 2.411 172 W HA 0.352 5.014 4.660 0.004 0.000 0.317 172 W C 0.333 176.867 176.519 0.025 0.000 1.030 172 W CA -0.663 56.712 57.345 0.050 0.000 1.239 172 W CB 0.851 30.333 29.460 0.036 0.000 1.304 172 W HN 0.331 nan 8.180 nan 0.000 0.437 173 R N 4.566 124.756 120.500 -0.517 0.000 3.516 173 R HA -0.236 4.106 4.340 0.004 0.000 0.271 173 R C 1.084 177.217 176.300 -0.278 0.000 1.098 173 R CA 1.332 57.084 56.100 -0.579 0.000 0.732 173 R CB -1.701 27.912 30.300 -1.144 0.000 1.152 173 R HN 1.328 nan 8.270 nan 0.000 0.455 174 G N -1.021 107.705 108.800 -0.123 0.000 2.234 174 G HA2 -0.307 3.655 3.960 0.004 0.000 0.235 174 G HA3 -0.307 3.655 3.960 0.004 0.000 0.235 174 G C 0.244 175.149 174.900 0.009 0.000 0.997 174 G CA 0.201 45.269 45.100 -0.054 0.000 0.623 174 G HN 0.216 nan 8.290 nan 0.000 0.514 175 L N 0.757 122.011 121.223 0.052 0.000 2.421 175 L HA 0.639 4.982 4.340 0.004 0.000 0.263 175 L C -0.166 176.806 176.870 0.171 0.000 1.122 175 L CA -0.633 54.284 54.840 0.128 0.000 0.804 175 L CB 1.228 43.411 42.059 0.207 0.000 1.150 175 L HN 0.162 nan 8.230 nan 0.000 0.457 176 D N 1.847 122.354 120.400 0.180 0.000 2.453 176 D HA 0.379 5.022 4.640 0.004 0.000 0.238 176 D C -0.712 175.767 176.300 0.300 0.000 1.088 176 D CA -0.287 53.848 54.000 0.225 0.000 0.854 176 D CB 0.719 41.626 40.800 0.178 0.000 1.076 176 D HN 0.222 nan 8.370 nan 0.000 0.533 177 I N 5.470 126.192 120.570 0.252 0.000 2.312 177 I HA 0.401 4.573 4.170 0.004 0.000 0.291 177 I C 0.066 176.335 176.117 0.253 0.000 1.031 177 I CA -0.703 60.680 61.300 0.139 0.000 1.293 177 I CB 0.305 38.332 38.000 0.045 0.000 1.403 177 I HN 0.348 nan 8.210 nan 0.000 0.484 178 W N 4.615 125.922 121.300 0.013 0.000 3.179 178 W HA 0.748 5.410 4.660 0.004 0.000 0.372 178 W C 0.335 176.842 176.519 -0.018 0.000 1.137 178 W CA -0.434 56.925 57.345 0.022 0.000 1.100 178 W CB -0.165 29.289 29.460 -0.010 0.000 1.503 178 W HN 0.773 nan 8.180 nan 0.000 0.601 179 G N 1.369 110.353 108.800 0.305 0.000 2.574 179 G HA2 -0.401 3.561 3.960 0.004 0.000 0.286 179 G HA3 -0.401 3.561 3.960 0.004 0.000 0.286 179 G C 0.730 175.501 174.900 -0.214 0.000 1.212 179 G CA 1.408 46.549 45.100 0.068 0.000 0.979 179 G HN 0.804 nan 8.290 nan 0.000 0.557 180 M N 0.129 119.281 119.600 -0.747 0.000 2.108 180 M HA -0.117 4.365 4.480 0.004 0.000 0.261 180 M C 2.659 178.651 176.300 -0.513 0.000 1.066 180 M CA 3.334 57.965 55.300 -1.115 0.000 1.107 180 M CB -1.410 29.998 32.600 -1.985 0.000 1.356 180 M HN 0.682 nan 8.290 nan 0.000 0.406 181 T N 1.166 115.446 114.554 -0.457 0.000 2.720 181 T HA -0.087 4.266 4.350 0.004 0.000 0.268 181 T C 1.796 176.424 174.700 -0.121 0.000 1.037 181 T CA 1.741 63.675 62.100 -0.277 0.000 1.144 181 T CB -0.494 68.086 68.868 -0.480 0.000 0.864 181 T HN 0.596 nan 8.240 nan 0.000 0.444 182 A N 1.520 124.305 122.820 -0.059 0.000 1.969 182 A HA -0.025 4.298 4.320 0.004 0.000 0.218 182 A C 2.248 179.987 177.584 0.258 0.000 1.169 182 A CA 1.683 53.835 52.037 0.192 0.000 0.635 182 A CB -0.464 18.744 19.000 0.346 0.000 0.810 182 A HN 0.322 nan 8.150 nan 0.000 0.445 183 R N -0.012 120.594 120.500 0.177 0.000 2.075 183 R HA -0.062 4.280 4.340 0.004 0.000 0.232 183 R C 1.732 178.107 176.300 0.125 0.000 1.126 183 R CA 2.133 58.361 56.100 0.213 0.000 0.963 183 R CB -1.032 29.366 30.300 0.163 0.000 0.858 183 R HN 0.238 nan 8.270 nan 0.000 0.435 184 V N 0.566 120.515 119.914 0.058 0.000 2.358 184 V HA -0.175 3.947 4.120 0.004 0.000 0.246 184 V C 2.198 178.319 176.094 0.044 0.000 1.047 184 V CA 1.425 63.744 62.300 0.031 0.000 1.035 184 V CB -0.587 31.248 31.823 0.021 0.000 0.658 184 V HN 0.222 nan 8.190 nan 0.000 0.452 185 L N -0.165 121.107 121.223 0.081 0.000 2.012 185 L HA -0.219 4.123 4.340 0.004 0.000 0.210 185 L C 2.526 179.345 176.870 -0.085 0.000 1.073 185 L CA 2.185 56.992 54.840 -0.055 0.000 0.748 185 L CB -1.254 40.623 42.059 -0.304 0.000 0.891 185 L HN 0.462 nan 8.230 nan 0.000 0.431 186 H N -1.124 117.906 119.070 -0.066 0.000 2.387 186 H HA -0.191 4.367 4.556 0.004 0.000 0.299 186 H C 1.800 177.054 175.328 -0.124 0.000 1.090 186 H CA 1.955 57.932 56.048 -0.119 0.000 1.332 186 H CB 0.180 29.629 29.762 -0.521 0.000 1.386 186 H HN 0.437 nan 8.280 nan 0.000 0.516 187 D N 0.183 120.593 120.400 0.018 0.000 2.117 187 D HA -0.140 4.502 4.640 0.004 0.000 0.198 187 D C 2.461 178.714 176.300 -0.078 0.000 0.982 187 D CA 0.819 54.816 54.000 -0.005 0.000 0.828 187 D CB -0.290 40.530 40.800 0.033 0.000 0.967 187 D HN 0.343 nan 8.370 nan 0.000 0.464 188 L N 0.223 121.392 121.223 -0.090 0.000 2.046 188 L HA -0.055 4.288 4.340 0.004 0.000 0.208 188 L C 2.016 178.810 176.870 -0.127 0.000 1.077 188 L CA 1.577 56.353 54.840 -0.107 0.000 0.747 188 L CB -0.536 41.456 42.059 -0.111 0.000 0.896 188 L HN 0.149 nan 8.230 nan 0.000 0.432 189 L N -0.802 120.319 121.223 -0.169 0.000 2.362 189 L HA -0.017 4.325 4.340 0.004 0.000 0.219 189 L C 1.194 177.952 176.870 -0.187 0.000 1.134 189 L CA 0.360 55.092 54.840 -0.180 0.000 0.807 189 L CB -0.459 41.479 42.059 -0.201 0.000 0.927 189 L HN 0.332 nan 8.230 nan 0.000 0.447 190 E N 0.000 120.074 120.200 -0.209 0.000 2.725 190 E HA 0.000 4.352 4.350 0.004 0.000 0.291 190 E CA 0.000 56.305 56.400 -0.159 0.000 0.976 190 E CB 0.000 29.584 29.700 -0.193 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440