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 1kux_1_A DATA FIRST_RESID 30 DATA SEQUENCE HTLPANEFRC LTPEDAAGVF EIEREAFISV SGNCPLNLDE VQHFLTLCPE DATA SEQUENCE LSLGWFVEGR LVAFIIGSLW DEERLTQESL ALHRPRGHSA HLHALAVHRS DATA SEQUENCE FRQQGKGSVL LWRYLHHVGA QPAVRRAVLM CEDALVPFYQ RFGFHPAGPC DATA SEQUENCE AIVVGSLTFT EMHCSL 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.331 175.328 0.006 0.000 0.993 30 H CA 0.000 56.050 56.048 0.003 0.000 1.023 30 H CB 0.000 29.765 29.762 0.005 0.000 1.292 31 T N 1.122 115.432 114.554 -0.406 0.000 2.762 31 T HA 0.575 4.924 4.350 -0.003 0.000 0.301 31 T C -1.534 173.047 174.700 -0.199 0.000 1.299 31 T CA -0.695 61.265 62.100 -0.232 0.000 1.005 31 T CB 1.560 70.314 68.868 -0.191 0.000 1.377 31 T HN 0.169 nan 8.240 nan 0.000 0.504 32 L N 3.978 125.139 121.223 -0.103 0.000 2.257 32 L HA 0.445 4.783 4.340 -0.003 0.000 0.290 32 L C -1.828 175.014 176.870 -0.047 0.000 1.044 32 L CA -1.945 52.854 54.840 -0.068 0.000 0.810 32 L CB 1.135 43.178 42.059 -0.027 0.000 1.193 32 L HN 0.530 nan 8.230 nan 0.000 0.425 33 P HA -0.022 nan 4.420 nan 0.000 0.266 33 P C 0.431 177.753 177.300 0.038 0.000 1.195 33 P CA -0.097 62.999 63.100 -0.006 0.000 0.768 33 P CB 1.325 33.022 31.700 -0.004 0.000 0.838 34 A N 4.208 127.063 122.820 0.059 0.000 1.908 34 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 34 A C 0.605 178.266 177.584 0.129 0.000 1.181 34 A CA 1.497 53.587 52.037 0.089 0.000 0.627 34 A CB -0.814 18.244 19.000 0.097 0.000 0.818 34 A HN 0.750 nan 8.150 nan 0.000 0.445 35 N N -1.893 116.889 118.700 0.137 0.000 2.264 35 N HA 0.516 5.254 4.740 -0.003 0.000 0.288 35 N C -1.230 174.324 175.510 0.072 0.000 1.094 35 N CA -0.462 52.686 53.050 0.163 0.000 0.817 35 N CB 1.943 40.576 38.487 0.244 0.000 1.604 35 N HN 0.394 nan 8.380 nan 0.000 0.473 36 E N 1.910 122.099 120.200 -0.020 0.000 2.311 36 E HA 0.366 4.714 4.350 -0.003 0.000 0.281 36 E C -1.689 174.856 176.600 -0.090 0.000 0.905 36 E CA -0.506 55.901 56.400 0.012 0.000 0.778 36 E CB 0.946 30.671 29.700 0.042 0.000 1.240 36 E HN 0.307 nan 8.360 nan 0.000 0.410 37 F N 3.919 123.861 119.950 -0.014 0.000 2.427 37 F HA 0.591 5.117 4.527 -0.002 0.000 0.346 37 F C 0.391 176.216 175.800 0.042 0.000 1.120 37 F CA -0.472 57.517 58.000 -0.019 0.000 1.033 37 F CB 1.471 40.369 39.000 -0.171 0.000 1.126 37 F HN 0.487 nan 8.300 nan 0.000 0.462 38 R N 1.022 121.683 120.500 0.269 0.000 2.692 38 R HA 0.678 5.016 4.340 -0.003 0.000 0.269 38 R C -1.832 174.565 176.300 0.162 0.000 1.030 38 R CA -0.850 55.348 56.100 0.165 0.000 0.882 38 R CB 0.558 30.918 30.300 0.101 0.000 1.250 38 R HN 0.562 nan 8.270 nan 0.000 0.465 39 C N 1.966 121.318 119.300 0.088 0.000 2.676 39 C HA 0.284 4.742 4.460 -0.003 0.000 0.416 39 C C 0.897 175.969 174.990 0.137 0.000 1.299 39 C CA -0.296 58.779 59.018 0.095 0.000 2.048 39 C CB -0.529 27.262 27.740 0.086 0.000 2.713 39 C HN 0.488 nan 8.230 nan 0.000 0.624 40 L N 2.498 123.810 121.223 0.148 0.000 2.454 40 L HA 0.572 4.910 4.340 -0.003 0.000 0.256 40 L C 0.799 177.722 176.870 0.088 0.000 1.136 40 L CA 0.084 55.012 54.840 0.147 0.000 0.804 40 L CB 0.819 42.956 42.059 0.130 0.000 1.181 40 L HN 0.854 nan 8.230 nan 0.000 0.469 41 T N -3.750 110.847 114.554 0.072 0.000 2.901 41 T HA 0.396 4.745 4.350 -0.003 0.000 0.293 41 T C -2.236 172.479 174.700 0.024 0.000 1.084 41 T CA -1.731 60.391 62.100 0.037 0.000 1.008 41 T CB 1.959 70.841 68.868 0.024 0.000 1.170 41 T HN 0.361 nan 8.240 nan 0.000 0.509 42 P HA -0.086 nan 4.420 nan 0.000 0.221 42 P C 0.785 178.084 177.300 -0.001 0.000 1.145 42 P CA 1.117 64.214 63.100 -0.006 0.000 0.795 42 P CB 0.106 31.796 31.700 -0.016 0.000 0.775 43 E N -0.258 119.947 120.200 0.008 0.000 2.338 43 E HA -0.103 4.245 4.350 -0.003 0.000 0.197 43 E C 1.392 178.011 176.600 0.032 0.000 1.007 43 E CA 0.748 57.156 56.400 0.013 0.000 0.849 43 E CB -0.474 29.231 29.700 0.009 0.000 0.774 43 E HN 0.327 nan 8.360 nan 0.000 0.506 44 D N -0.360 120.067 120.400 0.045 0.000 2.350 44 D HA 0.087 4.726 4.640 -0.003 0.000 0.213 44 D C 1.634 177.941 176.300 0.010 0.000 1.031 44 D CA 0.478 54.520 54.000 0.071 0.000 0.861 44 D CB 0.292 41.172 40.800 0.133 0.000 0.926 44 D HN 0.156 nan 8.370 nan 0.000 0.520 45 A N 1.702 124.517 122.820 -0.009 0.000 1.892 45 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 45 A C 2.386 179.971 177.584 0.001 0.000 1.188 45 A CA 2.258 54.276 52.037 -0.032 0.000 0.631 45 A CB -0.667 18.309 19.000 -0.039 0.000 0.822 45 A HN 0.254 nan 8.150 nan 0.000 0.447 46 A N -0.734 122.100 122.820 0.024 0.000 1.908 46 A HA 0.062 4.381 4.320 -0.003 0.000 0.218 46 A C 2.461 180.096 177.584 0.085 0.000 1.181 46 A CA 2.159 54.236 52.037 0.067 0.000 0.627 46 A CB -1.468 17.563 19.000 0.052 0.000 0.818 46 A HN 0.844 nan 8.150 nan 0.000 0.445 47 G N -0.808 108.021 108.800 0.048 0.000 2.422 47 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.218 47 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.218 47 G C 1.507 176.401 174.900 -0.009 0.000 1.146 47 G CA 1.176 46.298 45.100 0.038 0.000 0.769 47 G HN 0.320 nan 8.290 nan 0.000 0.547 48 V N 0.291 120.137 119.914 -0.114 0.000 2.261 48 V HA -0.123 3.995 4.120 -0.003 0.000 0.246 48 V C 2.322 178.342 176.094 -0.123 0.000 1.047 48 V CA 1.806 63.883 62.300 -0.372 0.000 1.015 48 V CB -0.654 30.807 31.823 -0.602 0.000 0.642 48 V HN 0.352 nan 8.190 nan 0.000 0.446 49 F N 1.052 120.924 119.950 -0.130 0.000 2.161 49 F HA -0.154 4.371 4.527 -0.003 0.000 0.300 49 F C 2.450 178.268 175.800 0.030 0.000 1.089 49 F CA 1.698 59.676 58.000 -0.035 0.000 1.282 49 F CB -0.233 38.745 39.000 -0.036 0.000 1.010 49 F HN 0.136 nan 8.300 nan 0.000 0.485 50 E N 0.546 120.750 120.200 0.006 0.000 2.085 50 E HA -0.212 4.137 4.350 -0.003 0.000 0.194 50 E C 2.495 179.055 176.600 -0.068 0.000 0.994 50 E CA 1.592 57.960 56.400 -0.053 0.000 0.801 50 E CB -0.550 29.177 29.700 0.046 0.000 0.743 50 E HN 0.491 nan 8.360 nan 0.000 0.453 51 I N 0.989 121.579 120.570 0.034 0.000 2.252 51 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 51 I C 2.183 178.341 176.117 0.068 0.000 1.102 51 I CA 1.004 62.358 61.300 0.089 0.000 1.385 51 I CB -0.278 37.900 38.000 0.297 0.000 1.064 51 I HN 0.092 nan 8.210 nan 0.000 0.414 52 E N 0.714 120.983 120.200 0.115 0.000 2.160 52 E HA -0.228 4.121 4.350 -0.003 0.000 0.195 52 E C 2.280 178.872 176.600 -0.013 0.000 0.991 52 E CA 0.891 57.421 56.400 0.216 0.000 0.810 52 E CB -0.108 29.672 29.700 0.134 0.000 0.742 52 E HN 0.457 nan 8.360 nan 0.000 0.466 53 R N 0.690 121.015 120.500 -0.291 0.000 2.096 53 R HA -0.168 4.170 4.340 -0.003 0.000 0.240 53 R C 2.455 178.682 176.300 -0.122 0.000 1.139 53 R CA 1.397 57.333 56.100 -0.274 0.000 0.952 53 R CB -0.162 29.953 30.300 -0.309 0.000 0.854 53 R HN 0.143 nan 8.270 nan 0.000 0.436 54 E N 0.654 120.782 120.200 -0.119 0.000 2.086 54 E HA -0.042 4.307 4.350 -0.003 0.000 0.190 54 E C 1.843 178.356 176.600 -0.145 0.000 0.975 54 E CA 1.106 57.432 56.400 -0.123 0.000 0.813 54 E CB 0.039 29.645 29.700 -0.156 0.000 0.768 54 E HN 0.257 nan 8.360 nan 0.000 0.457 55 A N -0.352 122.363 122.820 -0.175 0.000 1.933 55 A HA -0.080 4.239 4.320 -0.003 0.000 0.218 55 A C 1.722 179.008 177.584 -0.496 0.000 1.175 55 A CA 1.338 53.157 52.037 -0.365 0.000 0.628 55 A CB -0.391 18.339 19.000 -0.450 0.000 0.814 55 A HN 0.295 nan 8.150 nan 0.000 0.444 56 F N -1.708 118.209 119.950 -0.056 0.000 2.532 56 F HA 0.284 4.809 4.527 -0.003 0.000 0.276 56 F C 1.984 177.767 175.800 -0.027 0.000 0.911 56 F CA -0.022 57.963 58.000 -0.025 0.000 1.196 56 F CB -0.231 38.772 39.000 0.004 0.000 1.087 56 F HN -0.038 nan 8.300 nan 0.000 0.775 57 I N 0.695 121.366 120.570 0.169 0.000 2.194 57 I HA -0.318 3.850 4.170 -0.003 0.000 0.246 57 I C 2.463 178.600 176.117 0.034 0.000 1.093 57 I CA 1.886 63.231 61.300 0.076 0.000 1.355 57 I CB -0.684 37.326 38.000 0.018 0.000 1.046 57 I HN 0.254 nan 8.210 nan 0.000 0.413 58 S N 0.044 115.743 115.700 -0.001 0.000 2.474 58 S HA -0.046 4.423 4.470 -0.003 0.000 0.235 58 S C 1.754 176.344 174.600 -0.016 0.000 0.997 58 S CA 0.787 58.975 58.200 -0.020 0.000 0.949 58 S CB -0.372 62.800 63.200 -0.048 0.000 0.766 58 S HN 0.275 nan 8.310 nan 0.000 0.517 59 V N 1.617 121.528 119.914 -0.004 0.000 2.575 59 V HA 0.103 4.222 4.120 -0.003 0.000 0.242 59 V C 2.456 178.563 176.094 0.021 0.000 1.045 59 V CA 1.382 63.679 62.300 -0.006 0.000 1.065 59 V CB -0.053 31.757 31.823 -0.022 0.000 0.717 59 V HN 0.758 nan 8.190 nan 0.000 0.467 60 S N -1.374 114.361 115.700 0.057 0.000 2.632 60 S HA 0.413 4.881 4.470 -0.003 0.000 0.237 60 S C 1.467 176.101 174.600 0.057 0.000 1.037 60 S CA 0.653 58.889 58.200 0.060 0.000 1.009 60 S CB 1.212 64.468 63.200 0.093 0.000 0.974 60 S HN 1.106 nan 8.310 nan 0.000 0.544 61 G N 1.413 110.248 108.800 0.059 0.000 2.141 61 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.242 61 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.242 61 G C -0.183 174.757 174.900 0.067 0.000 0.982 61 G CA 0.197 45.328 45.100 0.052 0.000 0.662 61 G HN 0.697 nan 8.290 nan 0.000 0.527 62 N N -0.972 117.781 118.700 0.088 0.000 2.825 62 N HA 0.739 5.478 4.740 -0.003 0.000 0.253 62 N C -0.399 175.167 175.510 0.094 0.000 1.426 62 N CA 0.243 53.345 53.050 0.086 0.000 0.851 62 N CB 1.673 40.206 38.487 0.077 0.000 1.470 62 N HN 0.924 nan 8.380 nan 0.000 0.517 63 C N -0.403 118.915 119.300 0.031 0.000 3.241 63 C HA 0.659 5.117 4.460 -0.003 0.000 0.312 63 C C -1.511 173.361 174.990 -0.197 0.000 1.350 63 C CA -1.158 57.779 59.018 -0.135 0.000 1.415 63 C CB 1.656 29.356 27.740 -0.066 0.000 1.770 63 C HN 0.657 nan 8.230 nan 0.000 0.466 64 P HA 0.025 nan 4.420 nan 0.000 0.218 64 P C -0.083 177.167 177.300 -0.083 0.000 1.149 64 P CA 1.200 64.147 63.100 -0.254 0.000 0.817 64 P CB 0.272 31.748 31.700 -0.374 0.000 0.785 65 L N 0.483 121.675 121.223 -0.051 0.000 2.439 65 L HA 0.304 4.643 4.340 -0.003 0.000 0.270 65 L C 0.021 176.947 176.870 0.094 0.000 0.972 65 L CA -1.197 53.663 54.840 0.033 0.000 0.836 65 L CB 1.740 43.835 42.059 0.059 0.000 1.255 65 L HN -0.107 nan 8.230 nan 0.000 0.404 66 N N 2.080 120.792 118.700 0.020 0.000 2.364 66 N HA 0.191 4.930 4.740 -0.003 0.000 0.264 66 N C 0.709 176.074 175.510 -0.242 0.000 1.263 66 N CA -0.754 52.247 53.050 -0.082 0.000 0.959 66 N CB 0.627 39.028 38.487 -0.144 0.000 1.204 66 N HN 0.500 nan 8.380 nan 0.000 0.550 67 L N -0.419 120.448 121.223 -0.592 0.000 2.013 67 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 67 L C 1.645 178.378 176.870 -0.229 0.000 1.073 67 L CA 2.069 56.654 54.840 -0.424 0.000 0.753 67 L CB -1.151 40.601 42.059 -0.512 0.000 0.890 67 L HN 0.819 nan 8.230 nan 0.000 0.432 68 D N -0.957 119.311 120.400 -0.219 0.000 2.117 68 D HA -0.210 4.428 4.640 -0.003 0.000 0.197 68 D C 2.018 178.222 176.300 -0.160 0.000 0.987 68 D CA 1.526 55.426 54.000 -0.166 0.000 0.829 68 D CB 0.015 40.718 40.800 -0.163 0.000 0.961 68 D HN 0.562 nan 8.370 nan 0.000 0.460 69 E N -0.550 119.545 120.200 -0.174 0.000 2.106 69 E HA -0.107 4.242 4.350 -0.003 0.000 0.192 69 E C 2.293 178.808 176.600 -0.142 0.000 0.984 69 E CA 0.599 56.876 56.400 -0.206 0.000 0.806 69 E CB 0.162 29.776 29.700 -0.143 0.000 0.750 69 E HN 0.171 nan 8.360 nan 0.000 0.458 70 V N 1.627 121.498 119.914 -0.070 0.000 2.295 70 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 70 V C 2.238 178.310 176.094 -0.038 0.000 1.049 70 V CA 1.909 64.195 62.300 -0.023 0.000 1.024 70 V CB -0.506 31.289 31.823 -0.047 0.000 0.648 70 V HN 0.269 nan 8.190 nan 0.000 0.447 71 Q N -0.877 118.882 119.800 -0.067 0.000 2.170 71 Q HA -0.264 4.075 4.340 -0.003 0.000 0.203 71 Q C 2.182 178.142 176.000 -0.066 0.000 0.976 71 Q CA 1.943 57.711 55.803 -0.059 0.000 0.858 71 Q CB -0.345 28.354 28.738 -0.064 0.000 0.907 71 Q HN 0.797 nan 8.270 nan 0.000 0.433 72 H N 0.169 119.099 119.070 -0.234 0.000 2.293 72 H HA -0.158 4.396 4.556 -0.003 0.000 0.300 72 H C 1.416 176.567 175.328 -0.295 0.000 1.082 72 H CA 1.851 57.701 56.048 -0.330 0.000 1.308 72 H CB -0.152 29.276 29.762 -0.556 0.000 1.375 72 H HN 0.145 nan 8.280 nan 0.000 0.495 73 F N 0.074 119.915 119.950 -0.182 0.000 2.259 73 F HA -0.012 4.513 4.527 -0.002 0.000 0.298 73 F C 2.273 177.944 175.800 -0.215 0.000 1.088 73 F CA 0.631 58.465 58.000 -0.278 0.000 1.358 73 F CB -0.471 38.380 39.000 -0.248 0.000 1.040 73 F HN 0.154 nan 8.300 nan 0.000 0.505 74 L N -1.031 120.206 121.223 0.024 0.000 2.551 74 L HA -0.089 4.250 4.340 -0.003 0.000 0.228 74 L C 1.826 178.676 176.870 -0.034 0.000 1.153 74 L CA 0.843 55.685 54.840 0.003 0.000 0.851 74 L CB -0.831 41.232 42.059 0.006 0.000 0.959 74 L HN 0.157 nan 8.230 nan 0.000 0.451 75 T N -0.586 113.919 114.554 -0.082 0.000 3.004 75 T HA 0.090 4.438 4.350 -0.003 0.000 0.243 75 T C 1.916 176.552 174.700 -0.107 0.000 1.020 75 T CA 0.437 62.486 62.100 -0.086 0.000 1.145 75 T CB 0.162 68.975 68.868 -0.093 0.000 0.876 75 T HN 0.123 nan 8.240 nan 0.000 0.449 76 L N 1.219 122.328 121.223 -0.190 0.000 2.131 76 L HA 0.106 4.445 4.340 -0.003 0.000 0.206 76 L C 0.967 177.717 176.870 -0.199 0.000 1.087 76 L CA 0.660 55.390 54.840 -0.183 0.000 0.767 76 L CB -0.132 41.767 42.059 -0.267 0.000 0.917 76 L HN 0.462 nan 8.230 nan 0.000 0.441 77 C N -4.253 114.906 119.300 -0.235 0.000 3.482 77 C HA 0.403 4.861 4.460 -0.003 0.000 0.208 77 C C -1.724 173.224 174.990 -0.070 0.000 1.306 77 C CA -1.455 57.432 59.018 -0.218 0.000 1.254 77 C CB -0.165 27.244 27.740 -0.551 0.000 1.832 77 C HN 0.013 nan 8.230 nan 0.000 0.554 78 P HA -0.149 nan 4.420 nan 0.000 0.218 78 P C 1.880 179.234 177.300 0.091 0.000 1.149 78 P CA 1.783 64.906 63.100 0.039 0.000 0.817 78 P CB 0.155 31.875 31.700 0.033 0.000 0.785 79 E N 0.387 120.641 120.200 0.091 0.000 2.401 79 E HA -0.136 4.212 4.350 -0.003 0.000 0.199 79 E C 1.168 177.908 176.600 0.234 0.000 1.023 79 E CA 0.937 57.438 56.400 0.167 0.000 0.859 79 E CB -0.978 28.782 29.700 0.099 0.000 0.780 79 E HN 0.334 nan 8.360 nan 0.000 0.523 80 L N 1.839 123.161 121.223 0.164 0.000 2.741 80 L HA 0.174 4.512 4.340 -0.003 0.000 0.237 80 L C 0.651 177.736 176.870 0.358 0.000 1.178 80 L CA -0.213 54.759 54.840 0.221 0.000 0.973 80 L CB 0.075 42.218 42.059 0.139 0.000 1.255 80 L HN 0.048 nan 8.230 nan 0.000 0.498 81 S N 0.028 115.906 115.700 0.297 0.000 2.638 81 S HA 0.806 5.275 4.470 -0.003 0.000 0.302 81 S C -0.969 173.792 174.600 0.268 0.000 1.096 81 S CA -0.719 57.650 58.200 0.282 0.000 0.953 81 S CB 2.974 66.270 63.200 0.161 0.000 1.107 81 S HN 0.032 nan 8.310 nan 0.000 0.503 82 L N 0.654 122.034 121.223 0.262 0.000 2.513 82 L HA 0.834 5.172 4.340 -0.003 0.000 0.261 82 L C -0.426 176.588 176.870 0.240 0.000 0.945 82 L CA 0.176 55.152 54.840 0.227 0.000 0.848 82 L CB 1.667 43.906 42.059 0.300 0.000 1.334 82 L HN 1.146 nan 8.230 nan 0.000 0.407 83 G N 2.431 111.379 108.800 0.247 0.000 2.571 83 G HA2 0.512 4.471 3.960 -0.003 0.000 0.304 83 G HA3 0.512 4.471 3.960 -0.003 0.000 0.304 83 G C -2.470 172.523 174.900 0.155 0.000 1.314 83 G CA -0.415 44.785 45.100 0.167 0.000 0.975 83 G HN 0.560 nan 8.290 nan 0.000 0.485 84 W N 3.111 124.236 121.300 -0.291 0.000 2.471 84 W HA 0.727 5.386 4.660 -0.003 0.000 0.318 84 W C -2.020 174.164 176.519 -0.559 0.000 1.034 84 W CA -2.274 54.817 57.345 -0.423 0.000 1.224 84 W CB 1.242 30.459 29.460 -0.404 0.000 1.335 84 W HN 0.253 nan 8.180 nan 0.000 0.452 85 F N 4.550 124.582 119.950 0.136 0.000 2.469 85 F HA 0.525 5.050 4.527 -0.003 0.000 0.332 85 F C -0.041 175.766 175.800 0.011 0.000 1.103 85 F CA -1.098 56.907 58.000 0.008 0.000 0.979 85 F CB 1.684 40.673 39.000 -0.017 0.000 1.137 85 F HN -0.182 nan 8.300 nan 0.000 0.463 86 V N 2.863 122.787 119.914 0.018 0.000 2.407 86 V HA 0.301 4.420 4.120 -0.003 0.000 0.291 86 V C -0.480 175.626 176.094 0.021 0.000 1.018 86 V CA -1.032 61.259 62.300 -0.014 0.000 0.842 86 V CB 1.301 33.000 31.823 -0.206 0.000 0.996 86 V HN 0.758 nan 8.190 nan 0.000 0.426 87 E N 3.777 124.011 120.200 0.057 0.000 2.297 87 E HA -0.262 4.087 4.350 -0.003 0.000 0.228 87 E C 1.237 177.860 176.600 0.040 0.000 1.213 87 E CA 1.057 57.482 56.400 0.042 0.000 0.712 87 E CB -1.385 28.340 29.700 0.041 0.000 1.202 87 E HN 1.614 nan 8.360 nan 0.000 0.376 88 G N -0.088 108.748 108.800 0.061 0.000 2.155 88 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.257 88 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.257 88 G C 0.101 175.089 174.900 0.146 0.000 0.983 88 G CA 0.703 45.842 45.100 0.065 0.000 0.676 88 G HN 0.227 nan 8.290 nan 0.000 0.528 89 R N -0.783 119.810 120.500 0.155 0.000 2.621 89 R HA 0.562 4.901 4.340 -0.003 0.000 0.292 89 R C -0.353 175.926 176.300 -0.035 0.000 0.969 89 R CA -1.219 54.938 56.100 0.095 0.000 0.887 89 R CB 1.638 31.914 30.300 -0.041 0.000 1.180 89 R HN 0.288 nan 8.270 nan 0.000 0.450 90 L N 3.245 124.373 121.223 -0.159 0.000 2.455 90 L HA 0.045 4.384 4.340 -0.003 0.000 0.272 90 L C 0.881 177.495 176.870 -0.426 0.000 1.174 90 L CA 0.487 54.980 54.840 -0.578 0.000 0.869 90 L CB 0.921 42.694 42.059 -0.476 0.000 1.130 90 L HN 0.621 nan 8.230 nan 0.000 0.474 91 V N 1.802 121.400 119.914 -0.528 0.000 3.548 91 V HA 0.801 4.919 4.120 -0.003 0.000 0.279 91 V C 0.349 176.228 176.094 -0.357 0.000 1.446 91 V CA 0.435 62.376 62.300 -0.598 0.000 1.023 91 V CB -0.344 30.732 31.823 -1.246 0.000 0.820 91 V HN 0.973 nan 8.190 nan 0.000 0.438 92 A N 0.992 123.668 122.820 -0.239 0.000 2.594 92 A HA 0.863 5.181 4.320 -0.003 0.000 0.296 92 A C -1.266 176.328 177.584 0.016 0.000 1.061 92 A CA -0.294 51.657 52.037 -0.142 0.000 0.689 92 A CB 1.559 20.495 19.000 -0.106 0.000 1.280 92 A HN 1.424 nan 8.150 nan 0.000 0.406 93 F N -0.669 119.268 119.950 -0.021 0.000 2.713 93 F HA 0.884 5.409 4.527 -0.003 0.000 0.311 93 F C -1.606 174.182 175.800 -0.020 0.000 1.141 93 F CA -1.347 56.647 58.000 -0.010 0.000 0.939 93 F CB 1.069 40.049 39.000 -0.033 0.000 1.325 93 F HN 0.448 nan 8.300 nan 0.000 0.453 94 I N 3.084 123.780 120.570 0.210 0.000 2.534 94 I HA 0.467 4.635 4.170 -0.003 0.000 0.288 94 I C -1.258 174.908 176.117 0.083 0.000 1.077 94 I CA -0.588 60.697 61.300 -0.025 0.000 1.051 94 I CB 2.191 39.908 38.000 -0.472 0.000 1.234 94 I HN 0.559 nan 8.210 nan 0.000 0.425 95 I N 5.184 125.814 120.570 0.102 0.000 2.389 95 I HA 0.637 4.806 4.170 -0.003 0.000 0.288 95 I C 0.323 176.409 176.117 -0.052 0.000 0.999 95 I CA -0.259 61.075 61.300 0.058 0.000 1.129 95 I CB 1.921 39.965 38.000 0.072 0.000 1.288 95 I HN 0.660 nan 8.210 nan 0.000 0.444 96 G N 3.438 112.216 108.800 -0.038 0.000 3.015 96 G HA2 0.824 4.782 3.960 -0.003 0.000 0.281 96 G HA3 0.824 4.782 3.960 -0.003 0.000 0.281 96 G C -1.115 173.648 174.900 -0.228 0.000 1.386 96 G CA -0.417 44.660 45.100 -0.038 0.000 0.959 96 G HN 0.633 nan 8.290 nan 0.000 0.522 97 S N -1.745 113.906 115.700 -0.083 0.000 2.672 97 S HA 0.680 5.149 4.470 -0.003 0.000 0.271 97 S C -1.286 173.505 174.600 0.319 0.000 1.171 97 S CA -0.843 57.364 58.200 0.011 0.000 0.817 97 S CB 0.945 63.996 63.200 -0.249 0.000 1.150 97 S HN 0.612 nan 8.310 nan 0.000 0.478 98 L N 1.503 123.046 121.223 0.532 0.000 2.325 98 L HA 0.564 4.903 4.340 -0.003 0.000 0.279 98 L C -0.518 176.596 176.870 0.407 0.000 1.054 98 L CA -0.523 54.520 54.840 0.339 0.000 0.804 98 L CB 1.253 43.401 42.059 0.148 0.000 1.200 98 L HN 0.726 nan 8.230 nan 0.000 0.436 99 W N 3.769 125.125 121.300 0.095 0.000 2.864 99 W HA 0.259 4.917 4.660 -0.003 0.000 0.343 99 W C -0.829 175.700 176.519 0.018 0.000 1.109 99 W CA -0.712 56.670 57.345 0.061 0.000 1.192 99 W CB 2.300 31.774 29.460 0.023 0.000 1.426 99 W HN 0.643 nan 8.180 nan 0.000 0.529 100 D N 1.330 121.266 120.400 -0.774 0.000 2.650 100 D HA 0.187 4.826 4.640 -0.003 0.000 0.265 100 D C -0.606 175.261 176.300 -0.722 0.000 1.339 100 D CA -0.033 53.622 54.000 -0.575 0.000 0.816 100 D CB 0.282 40.854 40.800 -0.380 0.000 1.091 100 D HN 0.371 nan 8.370 nan 0.000 0.483 101 E N 0.054 119.612 120.200 -1.070 0.000 2.343 101 E HA 0.170 4.519 4.350 -0.003 0.000 0.270 101 E C 0.348 176.845 176.600 -0.172 0.000 0.895 101 E CA -0.717 55.356 56.400 -0.545 0.000 0.767 101 E CB 2.720 32.135 29.700 -0.475 0.000 1.248 101 E HN -0.021 nan 8.360 nan 0.000 0.440 102 E N 1.748 121.914 120.200 -0.056 0.000 2.058 102 E HA -0.167 4.182 4.350 -0.003 0.000 0.194 102 E C -0.071 176.583 176.600 0.090 0.000 0.997 102 E CA 1.304 57.699 56.400 -0.009 0.000 0.801 102 E CB 0.391 30.100 29.700 0.015 0.000 0.746 102 E HN 0.262 nan 8.360 nan 0.000 0.450 103 R N -0.008 120.617 120.500 0.208 0.000 2.787 103 R HA 0.340 4.678 4.340 -0.003 0.000 0.271 103 R C -0.861 175.640 176.300 0.334 0.000 0.993 103 R CA -1.101 55.157 56.100 0.263 0.000 0.993 103 R CB 1.131 31.547 30.300 0.194 0.000 1.155 103 R HN 0.020 nan 8.270 nan 0.000 0.486 104 L N 1.360 122.640 121.223 0.097 0.000 2.426 104 L HA 0.232 4.570 4.340 -0.003 0.000 0.271 104 L C 0.662 177.463 176.870 -0.116 0.000 1.169 104 L CA 0.718 55.417 54.840 -0.234 0.000 0.836 104 L CB 1.025 42.850 42.059 -0.389 0.000 1.112 104 L HN 0.845 nan 8.230 nan 0.000 0.465 105 T N -0.598 113.817 114.554 -0.232 0.000 2.887 105 T HA 0.333 4.681 4.350 -0.003 0.000 0.292 105 T C 0.532 175.154 174.700 -0.130 0.000 1.087 105 T CA -0.604 61.458 62.100 -0.064 0.000 1.009 105 T CB 1.270 70.210 68.868 0.120 0.000 1.203 105 T HN 0.374 nan 8.240 nan 0.000 0.518 106 Q N 0.707 120.485 119.800 -0.037 0.000 2.096 106 Q HA -0.164 4.174 4.340 -0.003 0.000 0.204 106 Q C 2.091 178.073 176.000 -0.030 0.000 0.982 106 Q CA 2.632 58.418 55.803 -0.028 0.000 0.850 106 Q CB -0.449 28.296 28.738 0.011 0.000 0.901 106 Q HN 0.926 nan 8.270 nan 0.000 0.422 107 E N -1.366 118.837 120.200 0.004 0.000 2.268 107 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 107 E C 1.843 178.438 176.600 -0.008 0.000 0.995 107 E CA 1.176 57.603 56.400 0.045 0.000 0.836 107 E CB -0.368 29.413 29.700 0.135 0.000 0.763 107 E HN 0.162 nan 8.360 nan 0.000 0.491 108 S N -0.088 115.447 115.700 -0.274 0.000 2.442 108 S HA -0.070 4.399 4.470 -0.003 0.000 0.236 108 S C 1.672 176.238 174.600 -0.056 0.000 1.007 108 S CA 0.498 58.338 58.200 -0.600 0.000 0.965 108 S CB -0.168 62.179 63.200 -1.422 0.000 0.773 108 S HN 0.218 nan 8.310 nan 0.000 0.504 109 L N 0.985 122.220 121.223 0.019 0.000 2.083 109 L HA 0.099 4.437 4.340 -0.003 0.000 0.209 109 L C 2.096 179.179 176.870 0.355 0.000 1.083 109 L CA 1.755 56.696 54.840 0.168 0.000 0.752 109 L CB -0.827 41.271 42.059 0.064 0.000 0.899 109 L HN 0.376 nan 8.230 nan 0.000 0.433 110 A N -2.039 120.931 122.820 0.250 0.000 2.564 110 A HA 0.440 4.759 4.320 -0.003 0.000 0.279 110 A C 0.346 178.092 177.584 0.271 0.000 1.232 110 A CA -0.260 51.886 52.037 0.182 0.000 0.950 110 A CB -0.018 18.967 19.000 -0.026 0.000 1.138 110 A HN 0.155 nan 8.150 nan 0.000 0.526 111 L N -0.246 121.266 121.223 0.482 0.000 2.333 111 L HA 0.497 4.835 4.340 -0.003 0.000 0.269 111 L C -0.590 176.704 176.870 0.707 0.000 1.010 111 L CA -1.039 54.113 54.840 0.521 0.000 0.818 111 L CB 2.014 44.333 42.059 0.434 0.000 1.306 111 L HN 0.436 nan 8.230 nan 0.000 0.430 112 H N 2.879 122.246 119.070 0.496 0.000 2.800 112 H HA 0.392 4.947 4.556 -0.003 0.000 0.322 112 H C -1.085 174.407 175.328 0.274 0.000 0.979 112 H CA -0.681 55.602 56.048 0.392 0.000 1.277 112 H CB 0.896 30.860 29.762 0.336 0.000 1.484 112 H HN 0.257 nan 8.280 nan 0.000 0.512 113 R N 6.402 126.851 120.500 -0.086 0.000 2.287 113 R HA 0.170 4.508 4.340 -0.003 0.000 0.327 113 R C -2.081 173.981 176.300 -0.398 0.000 1.109 113 R CA -2.051 53.952 56.100 -0.163 0.000 1.013 113 R CB 0.645 30.920 30.300 -0.042 0.000 1.126 113 R HN 0.634 nan 8.270 nan 0.000 0.503 114 P HA -0.149 nan 4.420 nan 0.000 0.217 114 P C 0.787 177.963 177.300 -0.207 0.000 1.148 114 P CA 1.208 64.105 63.100 -0.340 0.000 0.834 114 P CB 0.325 31.931 31.700 -0.156 0.000 0.783 115 R N -0.960 119.429 120.500 -0.186 0.000 2.310 115 R HA 0.202 4.541 4.340 -0.003 0.000 0.202 115 R C 1.295 177.436 176.300 -0.264 0.000 0.933 115 R CA 0.229 56.219 56.100 -0.183 0.000 1.054 115 R CB -0.503 29.731 30.300 -0.109 0.000 0.985 115 R HN 0.189 nan 8.270 nan 0.000 0.489 116 G N -0.366 108.291 108.800 -0.239 0.000 2.572 116 G HA2 0.112 4.070 3.960 -0.003 0.000 0.261 116 G HA3 0.112 4.070 3.960 -0.003 0.000 0.261 116 G C -0.381 174.326 174.900 -0.322 0.000 1.197 116 G CA -0.356 44.628 45.100 -0.194 0.000 0.870 116 G HN 0.300 nan 8.290 nan 0.000 0.548 117 H N -1.225 117.821 119.070 -0.041 0.000 2.785 117 H HA 0.351 4.906 4.556 -0.001 0.000 0.268 117 H C 0.117 175.448 175.328 0.004 0.000 1.153 117 H CA -0.173 55.863 56.048 -0.019 0.000 1.111 117 H CB 0.857 30.596 29.762 -0.039 0.000 1.633 117 H HN 0.270 nan 8.280 nan 0.000 0.576 118 S N 0.988 116.758 115.700 0.117 0.000 2.478 118 S HA 0.643 5.111 4.470 -0.003 0.000 0.312 118 S C -0.085 174.627 174.600 0.186 0.000 1.094 118 S CA -0.796 57.484 58.200 0.132 0.000 1.081 118 S CB 1.522 64.802 63.200 0.134 0.000 1.007 118 S HN 0.417 nan 8.310 nan 0.000 0.475 119 A N 2.959 125.883 122.820 0.174 0.000 2.343 119 A HA 0.288 4.606 4.320 -0.003 0.000 0.305 119 A C -0.072 177.680 177.584 0.279 0.000 1.308 119 A CA -0.290 51.881 52.037 0.224 0.000 0.949 119 A CB -0.405 18.715 19.000 0.201 0.000 1.148 119 A HN 0.973 nan 8.150 nan 0.000 0.545 120 H N 4.602 123.753 119.070 0.134 0.000 2.705 120 H HA 0.299 4.854 4.556 -0.003 0.000 0.291 120 H C -0.691 174.606 175.328 -0.051 0.000 1.085 120 H CA -0.963 55.079 56.048 -0.011 0.000 1.357 120 H CB 0.423 30.109 29.762 -0.128 0.000 1.419 120 H HN 0.452 nan 8.280 nan 0.000 0.462 121 L N 6.554 127.839 121.223 0.103 0.000 2.407 121 L HA 0.006 4.345 4.340 -0.003 0.000 0.282 121 L C 0.602 177.302 176.870 -0.284 0.000 1.110 121 L CA 0.243 55.025 54.840 -0.098 0.000 0.863 121 L CB 0.178 42.148 42.059 -0.148 0.000 1.207 121 L HN 0.871 nan 8.230 nan 0.000 0.454 122 H N 2.258 121.068 119.070 -0.434 0.000 2.384 122 H HA 0.251 4.806 4.556 -0.003 0.000 0.300 122 H C 0.694 175.878 175.328 -0.240 0.000 1.057 122 H CA 1.006 56.784 56.048 -0.450 0.000 1.370 122 H CB 0.521 30.002 29.762 -0.469 0.000 1.417 122 H HN 0.701 nan 8.280 nan 0.000 0.527 123 A N 0.503 123.321 122.820 -0.002 0.000 2.488 123 A HA 0.553 4.871 4.320 -0.003 0.000 0.298 123 A C -1.893 175.739 177.584 0.081 0.000 1.044 123 A CA -0.575 51.506 52.037 0.074 0.000 0.693 123 A CB 1.359 20.480 19.000 0.202 0.000 1.272 123 A HN 0.128 nan 8.150 nan 0.000 0.402 124 L N 1.816 123.060 121.223 0.034 0.000 2.439 124 L HA 0.935 5.273 4.340 -0.003 0.000 0.270 124 L C -0.421 176.293 176.870 -0.260 0.000 0.972 124 L CA -0.015 54.715 54.840 -0.184 0.000 0.836 124 L CB 1.362 43.345 42.059 -0.127 0.000 1.255 124 L HN 1.657 nan 8.230 nan 0.000 0.404 125 A N 3.921 126.328 122.820 -0.688 0.000 2.604 125 A HA 0.852 5.170 4.320 -0.003 0.000 0.295 125 A C -1.924 175.336 177.584 -0.541 0.000 1.067 125 A CA -0.539 51.151 52.037 -0.578 0.000 0.683 125 A CB 1.820 20.537 19.000 -0.472 0.000 1.281 125 A HN 0.545 nan 8.150 nan 0.000 0.407 126 V N 1.486 121.209 119.914 -0.319 0.000 2.604 126 V HA 0.357 4.476 4.120 -0.003 0.000 0.305 126 V C 0.082 176.110 176.094 -0.110 0.000 1.043 126 V CA -0.557 61.623 62.300 -0.200 0.000 0.888 126 V CB 1.642 33.378 31.823 -0.145 0.000 0.995 126 V HN 1.071 nan 8.190 nan 0.000 0.429 127 H N 4.129 123.124 119.070 -0.125 0.000 3.064 127 H HA -0.009 4.545 4.556 -0.003 0.000 0.329 127 H C 1.708 177.056 175.328 0.033 0.000 1.020 127 H CA 0.980 57.015 56.048 -0.022 0.000 1.402 127 H CB 0.725 30.492 29.762 0.009 0.000 1.379 127 H HN 0.674 nan 8.280 nan 0.000 0.594 128 R N 1.793 122.082 120.500 -0.351 0.000 2.154 128 R HA -0.157 4.181 4.340 -0.003 0.000 0.248 128 R C 1.221 177.501 176.300 -0.034 0.000 1.155 128 R CA 1.948 57.927 56.100 -0.202 0.000 0.979 128 R CB -0.350 29.786 30.300 -0.274 0.000 0.869 128 R HN 0.380 nan 8.270 nan 0.000 0.452 129 S N -0.265 115.556 115.700 0.202 0.000 2.603 129 S HA 0.134 4.602 4.470 -0.003 0.000 0.220 129 S C 0.144 174.575 174.600 -0.282 0.000 0.967 129 S CA 0.274 58.485 58.200 0.019 0.000 0.920 129 S CB 0.102 63.322 63.200 0.033 0.000 0.773 129 S HN 0.310 nan 8.310 nan 0.000 0.529 130 F N 1.215 121.161 119.950 -0.007 0.000 2.724 130 F HA 0.374 4.899 4.527 -0.003 0.000 0.310 130 F C 0.898 176.622 175.800 -0.127 0.000 1.107 130 F CA -0.759 57.179 58.000 -0.103 0.000 1.218 130 F CB 0.256 39.145 39.000 -0.185 0.000 1.042 130 F HN -0.158 nan 8.300 nan 0.000 0.540 131 R N 0.251 120.758 120.500 0.012 0.000 2.649 131 R HA 0.294 4.632 4.340 -0.003 0.000 0.270 131 R C 0.549 176.819 176.300 -0.051 0.000 1.105 131 R CA -0.212 55.863 56.100 -0.043 0.000 1.193 131 R CB 0.103 30.351 30.300 -0.087 0.000 1.120 131 R HN 0.244 nan 8.270 nan 0.000 0.561 132 Q N -0.569 119.199 119.800 -0.054 0.000 2.481 132 Q HA -0.266 4.072 4.340 -0.003 0.000 0.258 132 Q C -0.393 175.605 176.000 -0.004 0.000 0.961 132 Q CA 1.073 56.853 55.803 -0.039 0.000 1.121 132 Q CB -1.138 27.568 28.738 -0.052 0.000 1.503 132 Q HN 0.622 nan 8.270 nan 0.000 0.544 133 Q N -1.275 118.535 119.800 0.016 0.000 2.129 133 Q HA 0.338 4.676 4.340 -0.003 0.000 0.274 133 Q C 1.011 177.071 176.000 0.100 0.000 0.854 133 Q CA 0.301 56.131 55.803 0.045 0.000 1.123 133 Q CB 1.355 30.107 28.738 0.023 0.000 1.226 133 Q HN 0.490 nan 8.270 nan 0.000 0.454 134 G N 1.576 110.454 108.800 0.131 0.000 2.184 134 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.264 134 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.264 134 G C 1.049 176.123 174.900 0.290 0.000 0.975 134 G CA 0.819 46.052 45.100 0.221 0.000 0.642 134 G HN 0.322 nan 8.290 nan 0.000 0.536 135 K N 0.216 120.729 120.400 0.189 0.000 2.063 135 K HA -0.060 4.259 4.320 -0.003 0.000 0.208 135 K C 2.809 179.608 176.600 0.332 0.000 1.048 135 K CA 1.425 57.832 56.287 0.199 0.000 0.928 135 K CB -0.506 31.838 32.500 -0.260 0.000 0.713 135 K HN 0.422 nan 8.250 nan 0.000 0.442 136 G N 0.910 109.836 108.800 0.209 0.000 2.418 136 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.217 136 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.217 136 G C 1.580 176.694 174.900 0.356 0.000 1.158 136 G CA 0.966 46.196 45.100 0.216 0.000 0.771 136 G HN 0.198 nan 8.290 nan 0.000 0.545 137 S N -0.039 115.960 115.700 0.499 0.000 2.368 137 S HA -0.091 4.378 4.470 -0.003 0.000 0.224 137 S C 2.509 177.492 174.600 0.638 0.000 1.029 137 S CA 1.095 59.694 58.200 0.666 0.000 0.988 137 S CB -0.248 63.346 63.200 0.656 0.000 0.838 137 S HN 0.182 nan 8.310 nan 0.000 0.462 138 V N 1.773 122.025 119.914 0.564 0.000 2.295 138 V HA -0.137 3.981 4.120 -0.003 0.000 0.246 138 V C 2.258 178.638 176.094 0.477 0.000 1.049 138 V CA 1.533 64.152 62.300 0.532 0.000 1.024 138 V CB -0.621 31.554 31.823 0.587 0.000 0.648 138 V HN 0.341 nan 8.190 nan 0.000 0.447 139 L N -0.520 121.013 121.223 0.516 0.000 2.046 139 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 139 L C 2.173 179.226 176.870 0.306 0.000 1.077 139 L CA 1.777 56.872 54.840 0.426 0.000 0.747 139 L CB -0.622 41.693 42.059 0.427 0.000 0.896 139 L HN 0.288 nan 8.230 nan 0.000 0.432 140 L N -1.483 119.860 121.223 0.200 0.000 2.017 140 L HA -0.189 4.150 4.340 -0.003 0.000 0.208 140 L C 2.156 179.096 176.870 0.117 0.000 1.073 140 L CA 1.890 56.732 54.840 0.004 0.000 0.745 140 L CB -1.014 40.754 42.059 -0.485 0.000 0.894 140 L HN 0.364 nan 8.230 nan 0.000 0.432 141 W N 0.088 121.556 121.300 0.279 0.000 2.358 141 W HA -0.215 4.442 4.660 -0.005 0.000 0.303 141 W C 2.955 179.555 176.519 0.136 0.000 1.208 141 W CA 1.568 59.048 57.345 0.225 0.000 1.274 141 W CB -0.127 29.506 29.460 0.289 0.000 1.138 141 W HN 0.115 nan 8.180 nan 0.000 0.515 142 R N -0.793 119.968 120.500 0.434 0.000 2.096 142 R HA -0.246 4.093 4.340 -0.003 0.000 0.235 142 R C 2.182 178.661 176.300 0.299 0.000 1.127 142 R CA 1.792 58.075 56.100 0.305 0.000 0.968 142 R CB -0.950 29.415 30.300 0.108 0.000 0.861 142 R HN 0.266 nan 8.270 nan 0.000 0.440 143 Y N 0.970 121.378 120.300 0.179 0.000 2.145 143 Y HA -0.177 4.372 4.550 -0.003 0.000 0.286 143 Y C 1.799 177.801 175.900 0.171 0.000 1.145 143 Y CA 1.804 60.007 58.100 0.173 0.000 1.148 143 Y CB -0.208 38.322 38.460 0.117 0.000 0.981 143 Y HN 0.025 nan 8.280 nan 0.000 0.507 144 L N -0.859 120.459 121.223 0.158 0.000 2.042 144 L HA -0.299 4.040 4.340 -0.003 0.000 0.210 144 L C 2.494 179.352 176.870 -0.021 0.000 1.076 144 L CA 1.499 56.343 54.840 0.007 0.000 0.749 144 L CB -0.793 41.220 42.059 -0.075 0.000 0.893 144 L HN 0.360 nan 8.230 nan 0.000 0.432 145 H N -1.950 117.232 119.070 0.188 0.000 2.395 145 H HA -0.161 4.393 4.556 -0.004 0.000 0.299 145 H C 2.191 177.551 175.328 0.054 0.000 1.070 145 H CA 1.652 57.776 56.048 0.127 0.000 1.356 145 H CB -0.363 29.486 29.762 0.145 0.000 1.401 145 H HN 0.445 nan 8.280 nan 0.000 0.524 146 H N 1.347 120.456 119.070 0.065 0.000 2.293 146 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 146 H C 2.246 177.509 175.328 -0.108 0.000 1.082 146 H CA 2.618 58.647 56.048 -0.032 0.000 1.308 146 H CB -0.243 29.479 29.762 -0.068 0.000 1.375 146 H HN 0.143 nan 8.280 nan 0.000 0.495 147 V N -1.821 117.914 119.914 -0.299 0.000 2.667 147 V HA 0.104 4.223 4.120 -0.003 0.000 0.252 147 V C 2.267 178.259 176.094 -0.169 0.000 1.065 147 V CA 1.495 63.601 62.300 -0.324 0.000 1.083 147 V CB -1.039 30.564 31.823 -0.367 0.000 0.692 147 V HN 0.499 nan 8.190 nan 0.000 0.468 148 G N -0.558 108.189 108.800 -0.089 0.000 3.234 148 G HA2 0.398 4.356 3.960 -0.003 0.000 0.221 148 G HA3 0.398 4.356 3.960 -0.003 0.000 0.221 148 G C 0.974 175.866 174.900 -0.014 0.000 1.229 148 G CA 0.554 45.642 45.100 -0.020 0.000 0.909 148 G HN 0.898 nan 8.290 nan 0.000 0.510 149 A N -0.657 122.120 122.820 -0.071 0.000 2.469 149 A HA 0.397 4.716 4.320 -0.003 0.000 0.245 149 A C 0.908 178.444 177.584 -0.080 0.000 1.221 149 A CA -0.189 51.810 52.037 -0.062 0.000 0.946 149 A CB 0.352 19.307 19.000 -0.076 0.000 1.049 149 A HN 0.405 nan 8.150 nan 0.000 0.529 150 Q N 0.834 120.575 119.800 -0.098 0.000 2.241 150 Q HA 0.276 4.614 4.340 -0.003 0.000 0.254 150 Q C -1.932 174.046 176.000 -0.036 0.000 0.917 150 Q CA -2.284 53.471 55.803 -0.079 0.000 0.919 150 Q CB 1.476 30.149 28.738 -0.110 0.000 1.237 150 Q HN 0.138 nan 8.270 nan 0.000 0.434 151 P HA -0.161 nan 4.420 nan 0.000 0.247 151 P C -0.051 177.263 177.300 0.024 0.000 1.215 151 P CA 0.970 64.072 63.100 0.002 0.000 0.752 151 P CB 0.246 31.945 31.700 -0.002 0.000 0.927 152 A N -1.370 121.461 122.820 0.019 0.000 2.334 152 A HA 0.189 4.508 4.320 -0.003 0.000 0.184 152 A C 0.588 178.223 177.584 0.085 0.000 1.594 152 A CA 0.006 52.066 52.037 0.038 0.000 1.162 152 A CB 0.373 19.291 19.000 -0.137 0.000 1.426 152 A HN 0.017 nan 8.150 nan 0.000 0.494 153 V N 2.177 122.113 119.914 0.037 0.000 2.397 153 V HA 0.183 4.302 4.120 -0.003 0.000 0.262 153 V C 1.083 177.209 176.094 0.054 0.000 1.047 153 V CA 0.345 62.672 62.300 0.045 0.000 1.003 153 V CB 0.011 31.836 31.823 0.004 0.000 1.037 153 V HN 0.512 nan 8.190 nan 0.000 0.480 154 R N 3.076 123.622 120.500 0.076 0.000 2.307 154 R HA 0.344 4.682 4.340 -0.003 0.000 0.200 154 R C 0.866 177.173 176.300 0.012 0.000 0.893 154 R CA -0.061 56.062 56.100 0.037 0.000 1.042 154 R CB 0.812 31.125 30.300 0.022 0.000 1.059 154 R HN 0.607 nan 8.270 nan 0.000 0.530 155 R N 0.122 120.635 120.500 0.022 0.000 2.739 155 R HA 0.623 4.961 4.340 -0.003 0.000 0.271 155 R C -2.023 174.295 176.300 0.031 0.000 1.010 155 R CA -0.595 55.503 56.100 -0.002 0.000 0.897 155 R CB 2.025 32.309 30.300 -0.027 0.000 1.236 155 R HN 0.064 nan 8.270 nan 0.000 0.466 156 A N 2.172 125.005 122.820 0.021 0.000 2.355 156 A HA 0.665 4.983 4.320 -0.003 0.000 0.317 156 A C -0.971 176.765 177.584 0.253 0.000 1.094 156 A CA -0.580 51.539 52.037 0.136 0.000 0.764 156 A CB 1.515 20.592 19.000 0.129 0.000 1.230 156 A HN 0.587 nan 8.150 nan 0.000 0.448 157 V N 0.455 120.536 119.914 0.279 0.000 2.962 157 V HA 0.959 5.077 4.120 -0.003 0.000 0.313 157 V C -0.802 175.383 176.094 0.152 0.000 1.099 157 V CA -0.788 61.683 62.300 0.285 0.000 0.971 157 V CB 1.074 32.972 31.823 0.125 0.000 1.028 157 V HN 1.794 nan 8.190 nan 0.000 0.430 158 L N 1.046 122.288 121.223 0.032 0.000 2.892 158 L HA 0.885 5.224 4.340 -0.003 0.000 0.269 158 L C -0.809 175.936 176.870 -0.209 0.000 1.058 158 L CA -1.009 53.734 54.840 -0.160 0.000 0.923 158 L CB 2.035 43.857 42.059 -0.396 0.000 1.518 158 L HN 1.112 nan 8.230 nan 0.000 0.402 159 M N 0.839 120.283 119.600 -0.260 0.000 2.457 159 M HA 0.930 5.408 4.480 -0.003 0.000 0.300 159 M C -0.857 175.344 176.300 -0.165 0.000 1.141 159 M CA -0.414 54.760 55.300 -0.211 0.000 0.901 159 M CB 2.077 34.484 32.600 -0.321 0.000 1.687 159 M HN 1.090 nan 8.290 nan 0.000 0.449 160 C N -0.210 119.128 119.300 0.062 0.000 3.288 160 C HA 0.756 5.214 4.460 -0.003 0.000 0.318 160 C C -0.576 174.615 174.990 0.336 0.000 1.356 160 C CA -0.852 58.295 59.018 0.216 0.000 1.359 160 C CB 1.627 29.460 27.740 0.154 0.000 1.688 160 C HN 0.999 nan 8.230 nan 0.000 0.467 161 E N 1.250 121.626 120.200 0.293 0.000 2.404 161 E HA 0.183 4.531 4.350 -0.003 0.000 0.261 161 E C 0.564 177.224 176.600 0.099 0.000 1.074 161 E CA 0.089 56.564 56.400 0.125 0.000 0.917 161 E CB 0.503 30.242 29.700 0.065 0.000 0.965 161 E HN 0.594 nan 8.360 nan 0.000 0.433 162 D N 1.832 122.258 120.400 0.043 0.000 2.133 162 D HA -0.239 4.399 4.640 -0.003 0.000 0.195 162 D C 1.621 177.952 176.300 0.052 0.000 0.997 162 D CA 1.849 55.876 54.000 0.045 0.000 0.840 162 D CB -0.351 40.458 40.800 0.015 0.000 0.947 162 D HN 0.544 nan 8.370 nan 0.000 0.452 163 A N -0.033 122.806 122.820 0.031 0.000 2.131 163 A HA -0.090 4.228 4.320 -0.003 0.000 0.220 163 A C 2.096 179.701 177.584 0.035 0.000 1.158 163 A CA 0.804 52.853 52.037 0.021 0.000 0.665 163 A CB -0.495 18.501 19.000 -0.007 0.000 0.795 163 A HN 0.272 nan 8.150 nan 0.000 0.460 164 L N -0.915 120.354 121.223 0.076 0.000 2.607 164 L HA 0.039 4.377 4.340 -0.003 0.000 0.228 164 L C 1.899 178.892 176.870 0.205 0.000 1.123 164 L CA -0.167 54.735 54.840 0.104 0.000 0.890 164 L CB 0.243 42.392 42.059 0.150 0.000 1.103 164 L HN 0.182 nan 8.230 nan 0.000 0.468 165 V N 1.487 121.511 119.914 0.183 0.000 2.287 165 V HA -0.187 3.931 4.120 -0.003 0.000 0.248 165 V C -0.047 176.146 176.094 0.164 0.000 1.053 165 V CA 2.234 64.649 62.300 0.192 0.000 1.027 165 V CB -1.535 30.361 31.823 0.122 0.000 0.646 165 V HN 0.393 nan 8.190 nan 0.000 0.447 166 P HA -0.222 nan 4.420 nan 0.000 0.216 166 P C 1.785 179.146 177.300 0.101 0.000 1.150 166 P CA 1.647 64.802 63.100 0.093 0.000 0.837 166 P CB -0.178 31.566 31.700 0.074 0.000 0.786 167 F N 0.544 120.452 119.950 -0.070 0.000 2.102 167 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 167 F C 2.280 178.047 175.800 -0.055 0.000 1.105 167 F CA 1.498 59.412 58.000 -0.143 0.000 1.239 167 F CB -1.226 37.559 39.000 -0.359 0.000 0.991 167 F HN -0.221 nan 8.300 nan 0.000 0.474 168 Y N 0.372 120.706 120.300 0.057 0.000 2.439 168 Y HA -0.149 4.399 4.550 -0.003 0.000 0.292 168 Y C 2.464 178.462 175.900 0.162 0.000 1.130 168 Y CA 1.079 59.164 58.100 -0.025 0.000 1.254 168 Y CB -0.589 37.715 38.460 -0.259 0.000 1.000 168 Y HN 0.187 nan 8.280 nan 0.000 0.554 169 Q N 0.171 120.081 119.800 0.183 0.000 2.291 169 Q HA -0.170 4.168 4.340 -0.003 0.000 0.206 169 Q C 1.861 177.873 176.000 0.019 0.000 0.976 169 Q CA 0.980 56.836 55.803 0.087 0.000 0.875 169 Q CB -0.185 28.569 28.738 0.027 0.000 0.927 169 Q HN 0.535 nan 8.270 nan 0.000 0.450 170 R N -0.469 119.997 120.500 -0.056 0.000 2.285 170 R HA -0.064 4.275 4.340 -0.003 0.000 0.213 170 R C 0.770 176.845 176.300 -0.374 0.000 1.068 170 R CA 0.784 56.734 56.100 -0.250 0.000 1.004 170 R CB 0.089 30.101 30.300 -0.481 0.000 0.873 170 R HN 0.224 nan 8.270 nan 0.000 0.467 171 F N -1.194 118.681 119.950 -0.125 0.000 2.653 171 F HA 0.325 4.850 4.527 -0.003 0.000 0.304 171 F C 1.442 177.123 175.800 -0.198 0.000 1.092 171 F CA 0.216 58.013 58.000 -0.338 0.000 1.279 171 F CB 1.320 40.035 39.000 -0.475 0.000 1.044 171 F HN 0.115 nan 8.300 nan 0.000 0.564 172 G N -0.147 108.690 108.800 0.063 0.000 2.195 172 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.224 172 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.224 172 G C 0.151 174.980 174.900 -0.118 0.000 0.990 172 G CA -0.723 44.357 45.100 -0.034 0.000 0.639 172 G HN 0.140 nan 8.290 nan 0.000 0.514 173 F N 1.509 121.445 119.950 -0.022 0.000 2.429 173 F HA 0.620 5.147 4.527 -0.001 0.000 0.348 173 F C 1.065 176.796 175.800 -0.114 0.000 1.109 173 F CA 0.103 58.117 58.000 0.024 0.000 1.232 173 F CB 0.695 39.732 39.000 0.062 0.000 1.157 173 F HN 0.120 nan 8.300 nan 0.000 0.564 174 H N 2.455 121.665 119.070 0.232 0.000 2.495 174 H HA 0.323 4.878 4.556 -0.001 0.000 0.348 174 H C -2.357 173.025 175.328 0.091 0.000 1.113 174 H CA -2.131 53.999 56.048 0.137 0.000 1.195 174 H CB 1.157 30.973 29.762 0.089 0.000 1.521 174 H HN 0.279 nan 8.280 nan 0.000 0.509 175 P HA 0.099 nan 4.420 nan 0.000 0.267 175 P C -0.494 176.817 177.300 0.018 0.000 1.205 175 P CA -0.171 62.973 63.100 0.073 0.000 0.765 175 P CB 0.985 32.729 31.700 0.074 0.000 0.828 176 A N 2.851 125.619 122.820 -0.087 0.000 2.676 176 A HA 0.601 4.919 4.320 -0.003 0.000 0.297 176 A C 0.814 178.355 177.584 -0.072 0.000 1.132 176 A CA 0.051 52.004 52.037 -0.140 0.000 0.972 176 A CB -0.729 17.984 19.000 -0.478 0.000 1.197 176 A HN 0.835 nan 8.150 nan 0.000 0.524 177 G N 0.143 108.930 108.800 -0.022 0.000 2.796 177 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.571 177 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.571 177 G C -3.149 171.756 174.900 0.009 0.000 1.370 177 G CA -0.687 44.414 45.100 0.002 0.000 0.856 177 G HN 0.236 nan 8.290 nan 0.000 0.538 178 P HA 0.363 nan 4.420 nan 0.000 0.267 178 P C 0.503 177.830 177.300 0.044 0.000 1.209 178 P CA -0.174 62.948 63.100 0.036 0.000 0.763 178 P CB 0.837 32.555 31.700 0.031 0.000 0.816 179 C N 3.774 123.115 119.300 0.068 0.000 2.601 179 C HA 0.390 4.848 4.460 -0.003 0.000 0.409 179 C C 1.959 176.990 174.990 0.068 0.000 1.293 179 C CA 0.262 59.316 59.018 0.060 0.000 2.101 179 C CB -0.758 27.025 27.740 0.071 0.000 2.639 179 C HN 0.763 nan 8.230 nan 0.000 0.592 180 A N 5.304 128.150 122.820 0.043 0.000 2.066 180 A HA 0.132 4.450 4.320 -0.003 0.000 0.218 180 A C 0.971 178.582 177.584 0.046 0.000 1.157 180 A CA 0.628 52.692 52.037 0.045 0.000 0.670 180 A CB -0.417 18.607 19.000 0.041 0.000 0.804 180 A HN 0.865 nan 8.150 nan 0.000 0.453 181 I N 1.214 121.803 120.570 0.032 0.000 2.683 181 I HA 0.076 4.244 4.170 -0.003 0.000 0.286 181 I C -0.642 175.552 176.117 0.129 0.000 1.175 181 I CA 0.073 61.392 61.300 0.030 0.000 1.429 181 I CB 0.901 38.864 38.000 -0.063 0.000 1.371 181 I HN -0.095 nan 8.210 nan 0.000 0.569 182 V N 7.534 127.512 119.914 0.107 0.000 2.459 182 V HA 0.382 4.500 4.120 -0.003 0.000 0.295 182 V C -0.105 176.075 176.094 0.144 0.000 1.029 182 V CA -0.582 61.798 62.300 0.134 0.000 0.874 182 V CB 1.959 33.827 31.823 0.075 0.000 0.985 182 V HN 0.423 nan 8.190 nan 0.000 0.438 183 V N 4.649 124.687 119.914 0.206 0.000 2.439 183 V HA 0.732 4.850 4.120 -0.003 0.000 0.277 183 V C 0.791 176.954 176.094 0.116 0.000 1.008 183 V CA 0.456 62.863 62.300 0.178 0.000 0.846 183 V CB 0.472 32.468 31.823 0.288 0.000 1.031 183 V HN 1.282 nan 8.190 nan 0.000 0.441 184 G N 4.910 113.752 108.800 0.069 0.000 2.591 184 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.298 184 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.298 184 G C 0.942 175.853 174.900 0.017 0.000 1.195 184 G CA 0.765 45.889 45.100 0.040 0.000 0.989 184 G HN 1.539 nan 8.290 nan 0.000 0.551 185 S N 0.112 115.810 115.700 -0.004 0.000 2.557 185 S HA 0.579 5.047 4.470 -0.003 0.000 0.223 185 S C 0.786 175.339 174.600 -0.079 0.000 0.969 185 S CA 0.243 58.425 58.200 -0.030 0.000 0.927 185 S CB -0.020 63.164 63.200 -0.026 0.000 0.806 185 S HN 0.679 nan 8.310 nan 0.000 0.489 186 L N 2.799 123.959 121.223 -0.105 0.000 2.312 186 L HA 0.561 4.900 4.340 -0.003 0.000 0.281 186 L C 0.401 177.008 176.870 -0.439 0.000 1.070 186 L CA -0.434 54.229 54.840 -0.294 0.000 0.805 186 L CB 1.366 43.245 42.059 -0.300 0.000 1.174 186 L HN 0.243 nan 8.230 nan 0.000 0.434 187 T N -1.250 112.941 114.554 -0.605 0.000 2.907 187 T HA 0.781 5.129 4.350 -0.003 0.000 0.292 187 T C -0.674 173.598 174.700 -0.713 0.000 1.043 187 T CA -0.641 61.191 62.100 -0.447 0.000 1.003 187 T CB 1.647 70.410 68.868 -0.176 0.000 1.084 187 T HN 0.201 nan 8.240 nan 0.000 0.483 188 F N -0.541 119.407 119.950 -0.004 0.000 2.640 188 F HA 0.672 5.197 4.527 -0.003 0.000 0.324 188 F C 0.394 176.185 175.800 -0.015 0.000 1.077 188 F CA -1.091 56.904 58.000 -0.008 0.000 0.965 188 F CB 2.016 41.006 39.000 -0.018 0.000 1.351 188 F HN 0.536 nan 8.300 nan 0.000 0.487 189 T N 0.409 115.078 114.554 0.192 0.000 2.794 189 T HA 0.279 4.628 4.350 -0.003 0.000 0.280 189 T C -0.685 174.043 174.700 0.048 0.000 0.987 189 T CA -0.616 61.537 62.100 0.089 0.000 0.993 189 T CB 1.271 70.179 68.868 0.068 0.000 0.939 189 T HN 0.533 nan 8.240 nan 0.000 0.449 190 E N 3.016 123.211 120.200 -0.010 0.000 2.301 190 E HA 0.486 4.834 4.350 -0.003 0.000 0.275 190 E C -0.808 175.702 176.600 -0.150 0.000 1.030 190 E CA -0.398 55.953 56.400 -0.081 0.000 0.852 190 E CB 0.658 30.306 29.700 -0.087 0.000 1.060 190 E HN 0.502 nan 8.360 nan 0.000 0.401 191 M N 3.081 122.603 119.600 -0.131 0.000 2.386 191 M HA 0.341 4.819 4.480 -0.003 0.000 0.293 191 M C -1.337 175.111 176.300 0.246 0.000 1.120 191 M CA -0.873 54.413 55.300 -0.023 0.000 0.909 191 M CB 2.028 34.639 32.600 0.018 0.000 1.661 191 M HN 0.482 nan 8.290 nan 0.000 0.452 192 H N 0.400 119.661 119.070 0.319 0.000 2.572 192 H HA 0.564 5.118 4.556 -0.004 0.000 0.359 192 H C -1.215 174.184 175.328 0.119 0.000 1.134 192 H CA -1.277 54.913 56.048 0.237 0.000 1.187 192 H CB 2.163 31.999 29.762 0.123 0.000 1.597 192 H HN 0.779 nan 8.280 nan 0.000 0.524 193 C N 2.513 121.778 119.300 -0.058 0.000 2.397 193 C HA 0.510 4.968 4.460 -0.003 0.000 0.325 193 C C 0.391 175.274 174.990 -0.177 0.000 1.201 193 C CA -0.436 58.345 59.018 -0.395 0.000 1.377 193 C CB 0.262 27.154 27.740 -1.413 0.000 2.038 193 C HN 0.843 nan 8.230 nan 0.000 0.457 194 S N 5.429 121.088 115.700 -0.068 0.000 2.528 194 S HA 0.648 5.116 4.470 -0.003 0.000 0.277 194 S C -0.321 174.255 174.600 -0.039 0.000 1.297 194 S CA -0.229 57.949 58.200 -0.036 0.000 1.052 194 S CB 0.142 63.338 63.200 -0.007 0.000 0.917 194 S HN 0.713 nan 8.310 nan 0.000 0.492 195 L N 0.000 121.208 121.223 -0.025 0.000 2.949 195 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 195 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 195 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502