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 3q7h_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVPXVVEQXX XXXXAYDIYS RLLKDRVIFL VGQVEDHXAN LAIAQXLFLE DATA SEQUENCE SENPNKDINL YINSPGGAVT SAXAIYDTXQ FVKPDVRTLC IGQAASAGAL DATA SEQUENCE LLAGGAKGKR HCLPHSSVXI HQVLGGYQGQ GTDIQIHAKQ TQRVSDQLNQ DATA SEQUENCE ILAKHTGKDI ERVEKDTNRD YFLTPEEAVE YGLIDSIFKE RP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.862 176.870 -0.013 0.000 1.165 4 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 4 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 5 V N 2.032 121.929 119.914 -0.028 0.000 2.637 5 V HA 0.497 4.617 4.120 -0.001 0.000 0.296 5 V C -0.646 175.467 176.094 0.031 0.000 1.046 5 V CA -1.071 61.215 62.300 -0.022 0.000 1.066 5 V CB 0.511 32.278 31.823 -0.094 0.000 0.968 5 V HN 0.642 nan 8.190 nan 0.000 0.483 9 V N 0.230 120.090 119.914 -0.090 0.000 2.346 9 V HA 0.146 4.265 4.120 -0.001 0.000 0.244 9 V C 0.955 176.968 176.094 -0.136 0.000 1.037 9 V CA 2.361 64.580 62.300 -0.135 0.000 1.029 9 V CB -0.288 31.467 31.823 -0.113 0.000 0.663 9 V HN 1.073 nan 8.190 nan 0.000 0.454 10 E N -0.519 119.637 120.200 -0.073 0.000 2.356 10 E HA 0.474 4.824 4.350 -0.001 0.000 0.275 10 E C -1.137 175.461 176.600 -0.004 0.000 0.904 10 E CA -0.610 55.770 56.400 -0.033 0.000 0.757 10 E CB 2.381 32.067 29.700 -0.023 0.000 1.232 10 E HN 0.161 nan 8.360 nan 0.000 0.442 19 Y N 4.028 124.322 120.300 -0.009 0.000 2.636 19 Y HA 0.380 4.929 4.550 -0.001 0.000 0.341 19 Y C 0.238 176.129 175.900 -0.015 0.000 1.169 19 Y CA -1.434 56.660 58.100 -0.011 0.000 1.498 19 Y CB -0.272 38.181 38.460 -0.011 0.000 1.362 19 Y HN 0.574 nan 8.280 nan 0.000 0.494 20 D N 1.782 122.155 120.400 -0.046 0.000 2.451 20 D HA -0.032 4.608 4.640 -0.001 0.000 0.259 20 D C 1.331 177.462 176.300 -0.281 0.000 1.201 20 D CA -0.425 53.497 54.000 -0.130 0.000 1.028 20 D CB 1.152 41.937 40.800 -0.025 0.000 1.095 20 D HN 0.412 nan 8.370 nan 0.000 0.539 21 I N -0.301 120.080 120.570 -0.315 0.000 2.286 21 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 21 I C 1.788 177.664 176.117 -0.401 0.000 1.115 21 I CA 1.273 62.328 61.300 -0.409 0.000 1.392 21 I CB -0.479 37.223 38.000 -0.497 0.000 1.065 21 I HN 0.342 nan 8.210 nan 0.000 0.418 22 Y N 0.070 120.250 120.300 -0.199 0.000 2.293 22 Y HA -0.136 4.413 4.550 -0.001 0.000 0.291 22 Y C 2.758 178.612 175.900 -0.075 0.000 1.137 22 Y CA 1.396 59.401 58.100 -0.158 0.000 1.202 22 Y CB -1.017 37.361 38.460 -0.138 0.000 0.990 22 Y HN 0.135 nan 8.280 nan 0.000 0.537 23 S N -0.435 115.289 115.700 0.041 0.000 2.387 23 S HA -0.136 4.334 4.470 -0.001 0.000 0.226 23 S C 2.034 176.636 174.600 0.003 0.000 1.026 23 S CA 1.013 59.259 58.200 0.077 0.000 0.972 23 S CB -0.176 63.133 63.200 0.182 0.000 0.814 23 S HN 0.272 nan 8.310 nan 0.000 0.477 24 R N 1.978 122.301 120.500 -0.295 0.000 2.081 24 R HA 0.093 4.433 4.340 -0.001 0.000 0.235 24 R C 1.819 178.097 176.300 -0.037 0.000 1.131 24 R CA 1.405 57.356 56.100 -0.249 0.000 0.960 24 R CB -0.975 29.102 30.300 -0.372 0.000 0.856 24 R HN 0.404 nan 8.270 nan 0.000 0.436 25 L N 0.016 121.232 121.223 -0.012 0.000 2.291 25 L HA -0.042 4.298 4.340 -0.001 0.000 0.214 25 L C 2.006 178.935 176.870 0.099 0.000 1.120 25 L CA 0.283 55.158 54.840 0.060 0.000 0.799 25 L CB -0.372 41.761 42.059 0.123 0.000 0.925 25 L HN 0.209 nan 8.230 nan 0.000 0.446 26 L N 0.141 121.445 121.223 0.135 0.000 2.201 26 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 26 L C 2.387 179.373 176.870 0.194 0.000 1.105 26 L CA 1.691 56.638 54.840 0.177 0.000 0.775 26 L CB -0.518 41.668 42.059 0.211 0.000 0.913 26 L HN 0.091 nan 8.230 nan 0.000 0.440 27 K N -0.707 119.802 120.400 0.181 0.000 2.209 27 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 27 K C 0.562 177.221 176.600 0.097 0.000 1.048 27 K CA 1.362 57.749 56.287 0.167 0.000 0.940 27 K CB 0.029 32.631 32.500 0.169 0.000 0.729 27 K HN 0.373 nan 8.250 nan 0.000 0.451 28 D N 0.461 120.904 120.400 0.072 0.000 2.336 28 D HA 0.050 4.690 4.640 -0.001 0.000 0.228 28 D C -0.413 175.897 176.300 0.017 0.000 1.120 28 D CA 0.114 54.137 54.000 0.038 0.000 0.839 28 D CB 0.282 41.099 40.800 0.029 0.000 0.932 28 D HN 0.120 nan 8.370 nan 0.000 0.509 29 R N -0.861 119.657 120.500 0.030 0.000 3.651 29 R HA -0.130 4.209 4.340 -0.001 0.000 0.292 29 R C -0.652 175.629 176.300 -0.031 0.000 1.161 29 R CA 0.162 56.265 56.100 0.006 0.000 0.787 29 R CB -2.342 27.948 30.300 -0.016 0.000 1.249 29 R HN 0.035 nan 8.270 nan 0.000 0.476 30 V N 1.916 121.807 119.914 -0.038 0.000 2.398 30 V HA 0.490 4.610 4.120 -0.001 0.000 0.286 30 V C 0.611 176.693 176.094 -0.020 0.000 1.026 30 V CA -0.472 61.733 62.300 -0.159 0.000 0.868 30 V CB 1.885 33.557 31.823 -0.252 0.000 0.982 30 V HN 0.150 nan 8.190 nan 0.000 0.443 31 I N 4.623 125.151 120.570 -0.070 0.000 2.474 31 I HA 0.472 4.642 4.170 -0.001 0.000 0.294 31 I C -0.828 175.299 176.117 0.017 0.000 1.005 31 I CA -0.348 60.983 61.300 0.052 0.000 1.113 31 I CB 1.892 39.914 38.000 0.038 0.000 1.289 31 I HN 0.414 nan 8.210 nan 0.000 0.436 32 F N 5.990 125.928 119.950 -0.020 0.000 2.420 32 F HA 0.442 4.969 4.527 -0.001 0.000 0.342 32 F C -0.198 175.578 175.800 -0.041 0.000 1.113 32 F CA -0.605 57.397 58.000 0.002 0.000 1.059 32 F CB 1.535 40.515 39.000 -0.035 0.000 1.128 32 F HN 0.246 nan 8.300 nan 0.000 0.475 33 L N 6.730 128.023 121.223 0.117 0.000 2.366 33 L HA 0.647 4.986 4.340 -0.001 0.000 0.266 33 L C -0.978 175.947 176.870 0.092 0.000 1.010 33 L CA -0.436 54.447 54.840 0.072 0.000 0.879 33 L CB 0.785 42.870 42.059 0.043 0.000 1.228 33 L HN 0.401 nan 8.230 nan 0.000 0.439 34 V N 1.937 121.903 119.914 0.086 0.000 3.078 34 V HA 1.085 5.205 4.120 -0.001 0.000 0.311 34 V C 0.320 176.453 176.094 0.065 0.000 1.138 34 V CA -0.007 62.353 62.300 0.100 0.000 1.007 34 V CB 1.040 32.954 31.823 0.152 0.000 1.045 34 V HN 1.095 nan 8.190 nan 0.000 0.432 35 G N 1.486 110.326 108.800 0.067 0.000 2.681 35 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.220 35 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.220 35 G C -0.539 174.390 174.900 0.048 0.000 1.353 35 G CA -0.089 45.044 45.100 0.054 0.000 0.872 35 G HN 1.171 nan 8.290 nan 0.000 0.557 36 Q N -0.411 119.415 119.800 0.044 0.000 2.289 36 Q HA 0.308 4.647 4.340 -0.001 0.000 0.273 36 Q C 0.724 176.750 176.000 0.042 0.000 1.029 36 Q CA -0.084 55.744 55.803 0.042 0.000 0.896 36 Q CB 1.204 29.966 28.738 0.039 0.000 1.182 36 Q HN 0.643 nan 8.270 nan 0.000 0.385 37 V N 4.676 124.613 119.914 0.038 0.000 2.390 37 V HA -0.049 4.070 4.120 -0.001 0.000 0.260 37 V C 0.293 176.412 176.094 0.041 0.000 1.043 37 V CA 0.242 62.564 62.300 0.037 0.000 1.047 37 V CB -0.414 31.426 31.823 0.028 0.000 1.066 37 V HN 0.712 nan 8.190 nan 0.000 0.481 38 E N 2.221 122.450 120.200 0.049 0.000 2.433 38 E HA 0.455 4.805 4.350 -0.001 0.000 0.273 38 E C 0.118 176.757 176.600 0.065 0.000 0.950 38 E CA -0.864 55.568 56.400 0.054 0.000 0.796 38 E CB 0.668 30.401 29.700 0.055 0.000 1.330 38 E HN 0.095 nan 8.360 nan 0.000 0.455 39 D N -0.291 120.149 120.400 0.066 0.000 2.116 39 D HA -0.153 4.487 4.640 -0.001 0.000 0.193 39 D C 0.477 176.822 176.300 0.075 0.000 0.998 39 D CA 1.770 55.808 54.000 0.063 0.000 0.836 39 D CB -0.526 40.310 40.800 0.060 0.000 0.951 39 D HN 0.622 nan 8.370 nan 0.000 0.449 43 N N 0.883 119.560 118.700 -0.039 0.000 2.244 43 N HA -0.037 4.703 4.740 -0.001 0.000 0.183 43 N C 1.667 177.139 175.510 -0.065 0.000 1.016 43 N CA 1.485 54.506 53.050 -0.048 0.000 0.866 43 N CB -0.336 38.115 38.487 -0.059 0.000 0.980 43 N HN 0.574 nan 8.380 nan 0.000 0.430 44 L N 0.714 121.869 121.223 -0.113 0.000 2.093 44 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 44 L C 2.447 179.297 176.870 -0.034 0.000 1.085 44 L CA 0.917 55.698 54.840 -0.098 0.000 0.755 44 L CB -0.413 41.561 42.059 -0.142 0.000 0.904 44 L HN 0.107 nan 8.230 nan 0.000 0.435 45 A N 0.373 123.181 122.820 -0.020 0.000 1.873 45 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 45 A C 2.188 179.789 177.584 0.028 0.000 1.186 45 A CA 1.410 53.453 52.037 0.011 0.000 0.616 45 A CB -0.638 18.370 19.000 0.014 0.000 0.823 45 A HN 0.328 nan 8.150 nan 0.000 0.442 46 I N -0.139 120.445 120.570 0.023 0.000 2.264 46 I HA -0.316 3.854 4.170 -0.001 0.000 0.248 46 I C 2.943 179.093 176.117 0.056 0.000 1.111 46 I CA 1.084 62.407 61.300 0.039 0.000 1.382 46 I CB -0.319 37.698 38.000 0.029 0.000 1.060 46 I HN 0.379 nan 8.210 nan 0.000 0.418 47 A N 0.014 122.859 122.820 0.042 0.000 1.933 47 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 47 A C 1.530 179.183 177.584 0.115 0.000 1.175 47 A CA 0.949 53.023 52.037 0.061 0.000 0.628 47 A CB -0.503 18.510 19.000 0.021 0.000 0.814 47 A HN 0.433 nan 8.150 nan 0.000 0.444 51 F N 2.085 122.045 119.950 0.017 0.000 2.102 51 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 51 F C 1.958 177.763 175.800 0.009 0.000 1.105 51 F CA 1.993 60.001 58.000 0.014 0.000 1.239 51 F CB -0.126 38.884 39.000 0.018 0.000 0.991 51 F HN -0.065 nan 8.300 nan 0.000 0.474 52 L N 0.173 121.225 121.223 -0.285 0.000 2.093 52 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 52 L C 2.572 179.272 176.870 -0.283 0.000 1.085 52 L CA 1.799 56.404 54.840 -0.392 0.000 0.755 52 L CB -0.843 41.134 42.059 -0.137 0.000 0.904 52 L HN 0.286 nan 8.230 nan 0.000 0.435 53 E N -0.260 119.840 120.200 -0.166 0.000 2.077 53 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 53 E C 2.310 178.823 176.600 -0.146 0.000 0.989 53 E CA 1.512 57.832 56.400 -0.133 0.000 0.800 53 E CB 0.041 29.682 29.700 -0.099 0.000 0.746 53 E HN 0.306 nan 8.360 nan 0.000 0.452 54 S N -0.072 115.536 115.700 -0.154 0.000 2.383 54 S HA -0.150 4.319 4.470 -0.001 0.000 0.227 54 S C 1.784 176.288 174.600 -0.160 0.000 1.026 54 S CA 1.118 59.248 58.200 -0.117 0.000 0.981 54 S CB -0.189 62.984 63.200 -0.045 0.000 0.818 54 S HN 0.287 nan 8.310 nan 0.000 0.472 55 E N 1.007 121.028 120.200 -0.298 0.000 2.047 55 E HA 0.012 4.361 4.350 -0.001 0.000 0.191 55 E C 0.519 177.022 176.600 -0.163 0.000 0.987 55 E CA 0.712 56.954 56.400 -0.263 0.000 0.799 55 E CB -0.178 29.266 29.700 -0.426 0.000 0.752 55 E HN 0.451 nan 8.360 nan 0.000 0.449 56 N N -0.669 117.933 118.700 -0.164 0.000 2.699 56 N HA 0.071 4.811 4.740 -0.001 0.000 0.271 56 N C -2.583 172.865 175.510 -0.103 0.000 1.216 56 N CA -1.263 51.721 53.050 -0.110 0.000 0.844 56 N CB 1.555 39.987 38.487 -0.092 0.000 1.462 56 N HN -0.246 nan 8.380 nan 0.000 0.555 57 P HA 0.122 nan 4.420 nan 0.000 0.245 57 P C 0.056 177.313 177.300 -0.073 0.000 1.212 57 P CA 0.498 63.544 63.100 -0.089 0.000 0.774 57 P CB 0.559 32.207 31.700 -0.088 0.000 0.999 58 N N -0.362 118.301 118.700 -0.061 0.000 2.332 58 N HA 0.068 4.808 4.740 -0.001 0.000 0.190 58 N C 0.531 176.018 175.510 -0.038 0.000 1.117 58 N CA 0.246 53.268 53.050 -0.046 0.000 0.883 58 N CB 0.508 38.972 38.487 -0.038 0.000 1.089 58 N HN 0.233 nan 8.380 nan 0.000 0.480 59 K N 1.644 122.019 120.400 -0.042 0.000 2.174 59 K HA 0.138 4.458 4.320 -0.001 0.000 0.275 59 K C -0.601 175.983 176.600 -0.028 0.000 1.015 59 K CA -0.594 55.675 56.287 -0.030 0.000 0.933 59 K CB 0.892 33.373 32.500 -0.031 0.000 1.025 59 K HN -0.050 nan 8.250 nan 0.000 0.463 60 D N 1.704 122.098 120.400 -0.010 0.000 2.515 60 D HA -0.031 4.609 4.640 -0.001 0.000 0.232 60 D C -0.018 176.277 176.300 -0.007 0.000 1.157 60 D CA 0.624 54.623 54.000 -0.000 0.000 0.871 60 D CB 0.451 41.265 40.800 0.025 0.000 1.200 60 D HN 0.266 nan 8.370 nan 0.000 0.466 61 I N 2.170 122.736 120.570 -0.006 0.000 2.412 61 I HA 0.161 4.330 4.170 -0.001 0.000 0.296 61 I C 0.110 176.231 176.117 0.007 0.000 0.987 61 I CA -0.688 60.606 61.300 -0.009 0.000 1.180 61 I CB 1.108 39.099 38.000 -0.014 0.000 1.340 61 I HN 0.058 nan 8.210 nan 0.000 0.455 62 N N 6.701 125.392 118.700 -0.014 0.000 2.469 62 N HA 0.292 5.032 4.740 -0.001 0.000 0.253 62 N C -1.157 174.319 175.510 -0.056 0.000 0.970 62 N CA -0.565 52.482 53.050 -0.004 0.000 0.940 62 N CB 2.241 40.701 38.487 -0.045 0.000 1.128 62 N HN 0.274 nan 8.380 nan 0.000 0.503 63 L N 4.640 125.898 121.223 0.058 0.000 2.259 63 L HA 0.340 4.680 4.340 -0.001 0.000 0.288 63 L C -1.189 175.794 176.870 0.189 0.000 1.051 63 L CA -0.546 54.323 54.840 0.048 0.000 0.824 63 L CB -0.141 41.939 42.059 0.035 0.000 1.206 63 L HN 0.323 nan 8.230 nan 0.000 0.429 64 Y N 5.871 126.022 120.300 -0.248 0.000 2.341 64 Y HA 0.444 4.994 4.550 -0.001 0.000 0.340 64 Y C 0.251 176.006 175.900 -0.240 0.000 0.997 64 Y CA -1.195 56.700 58.100 -0.341 0.000 1.149 64 Y CB 0.833 38.836 38.460 -0.762 0.000 1.171 64 Y HN 0.386 nan 8.280 nan 0.000 0.494 65 I N 3.950 124.521 120.570 0.002 0.000 2.378 65 I HA 0.284 4.454 4.170 -0.001 0.000 0.291 65 I C -0.126 176.010 176.117 0.032 0.000 0.992 65 I CA -0.558 60.753 61.300 0.017 0.000 1.154 65 I CB 1.387 39.390 38.000 0.005 0.000 1.315 65 I HN 0.463 nan 8.210 nan 0.000 0.448 66 N N 4.072 122.815 118.700 0.071 0.000 2.710 66 N HA 0.187 4.927 4.740 -0.001 0.000 0.244 66 N C -1.583 173.973 175.510 0.077 0.000 1.321 66 N CA -0.134 52.965 53.050 0.082 0.000 0.758 66 N CB 1.261 39.825 38.487 0.128 0.000 1.284 66 N HN 0.492 nan 8.380 nan 0.000 0.530 67 S N 2.658 118.389 115.700 0.052 0.000 2.707 67 S HA 0.542 5.011 4.470 -0.001 0.000 0.303 67 S C -2.363 172.260 174.600 0.037 0.000 1.132 67 S CA -1.180 57.047 58.200 0.045 0.000 1.046 67 S CB 1.368 64.589 63.200 0.034 0.000 1.004 67 S HN 0.325 nan 8.310 nan 0.000 0.483 68 P HA 0.350 nan 4.420 nan 0.000 0.261 68 P C 0.533 177.864 177.300 0.050 0.000 1.352 68 P CA 0.171 63.302 63.100 0.053 0.000 0.891 68 P CB 0.122 31.859 31.700 0.062 0.000 1.383 69 G N -1.912 106.913 108.800 0.041 0.000 2.321 69 G HA2 0.492 4.452 3.960 -0.001 0.000 0.296 69 G HA3 0.492 4.452 3.960 -0.001 0.000 0.296 69 G C -0.869 174.057 174.900 0.042 0.000 1.287 69 G CA 0.114 45.243 45.100 0.049 0.000 0.846 69 G HN 0.313 nan 8.290 nan 0.000 0.508 70 G N -1.898 106.934 108.800 0.053 0.000 2.423 70 G HA2 0.543 4.503 3.960 -0.001 0.000 0.684 70 G HA3 0.543 4.503 3.960 -0.001 0.000 0.684 70 G C -0.130 174.799 174.900 0.049 0.000 1.309 70 G CA 0.523 45.650 45.100 0.046 0.000 0.950 70 G HN 2.317 nan 8.290 nan 0.000 0.587 71 A N -0.218 122.628 122.820 0.044 0.000 2.320 71 A HA 0.687 5.006 4.320 -0.001 0.000 0.287 71 A C 1.594 179.197 177.584 0.031 0.000 1.181 71 A CA 0.453 52.517 52.037 0.045 0.000 0.831 71 A CB 1.175 20.201 19.000 0.043 0.000 1.102 71 A HN 1.815 nan 8.150 nan 0.000 0.513 72 V N 2.940 122.870 119.914 0.027 0.000 2.324 72 V HA -0.289 3.830 4.120 -0.001 0.000 0.250 72 V C 2.910 179.010 176.094 0.010 0.000 1.060 72 V CA 2.921 65.223 62.300 0.004 0.000 1.042 72 V CB -1.309 30.510 31.823 -0.007 0.000 0.650 72 V HN 1.102 nan 8.190 nan 0.000 0.450 73 T N -2.372 112.195 114.554 0.021 0.000 2.737 73 T HA -0.243 4.107 4.350 -0.001 0.000 0.269 73 T C 1.902 176.619 174.700 0.028 0.000 1.040 73 T CA 1.960 64.075 62.100 0.024 0.000 1.142 73 T CB -0.537 68.350 68.868 0.031 0.000 0.861 73 T HN 0.468 nan 8.240 nan 0.000 0.456 74 S N 2.014 117.732 115.700 0.031 0.000 2.357 74 S HA 0.379 4.848 4.470 -0.001 0.000 0.221 74 S C 1.725 176.347 174.600 0.036 0.000 1.031 74 S CA 0.373 58.593 58.200 0.034 0.000 0.982 74 S CB -0.756 62.466 63.200 0.036 0.000 0.853 74 S HN 0.930 nan 8.310 nan 0.000 0.458 78 I N -0.201 120.413 120.570 0.072 0.000 2.226 78 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 78 I C 2.375 178.538 176.117 0.076 0.000 1.100 78 I CA 2.226 63.564 61.300 0.063 0.000 1.374 78 I CB -0.433 37.601 38.000 0.056 0.000 1.057 78 I HN 0.605 nan 8.210 nan 0.000 0.413 79 Y N 2.205 122.507 120.300 0.004 0.000 2.070 79 Y HA -0.350 4.200 4.550 -0.001 0.000 0.280 79 Y C 2.237 178.155 175.900 0.031 0.000 1.148 79 Y CA 2.025 60.127 58.100 0.003 0.000 1.125 79 Y CB -0.405 38.053 38.460 -0.002 0.000 0.975 79 Y HN 0.148 nan 8.280 nan 0.000 0.492 80 D N -0.176 120.267 120.400 0.071 0.000 2.149 80 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 80 D C 1.029 177.315 176.300 -0.024 0.000 0.990 80 D CA 1.438 55.437 54.000 -0.003 0.000 0.839 80 D CB -0.568 40.276 40.800 0.073 0.000 0.948 80 D HN 0.320 nan 8.370 nan 0.000 0.460 84 F N 3.999 123.894 119.950 -0.093 0.000 2.084 84 F HA 0.009 4.535 4.527 -0.001 0.000 0.296 84 F C 1.249 177.024 175.800 -0.043 0.000 1.111 84 F CA 1.143 59.112 58.000 -0.052 0.000 1.224 84 F CB 0.041 39.018 39.000 -0.039 0.000 0.991 84 F HN -0.112 nan 8.300 nan 0.000 0.471 85 V N 0.395 120.232 119.914 -0.128 0.000 2.872 85 V HA 0.024 4.144 4.120 -0.001 0.000 0.307 85 V C 1.486 177.465 176.094 -0.193 0.000 1.072 85 V CA -0.529 61.633 62.300 -0.230 0.000 1.148 85 V CB 0.800 32.569 31.823 -0.089 0.000 0.954 85 V HN 0.441 nan 8.190 nan 0.000 0.490 86 K N 2.846 123.124 120.400 -0.204 0.000 2.026 86 K HA 0.042 4.361 4.320 -0.001 0.000 0.208 86 K C -1.279 175.265 176.600 -0.094 0.000 1.048 86 K CA 0.852 57.053 56.287 -0.144 0.000 0.929 86 K CB -1.056 31.362 32.500 -0.136 0.000 0.713 86 K HN 0.743 nan 8.250 nan 0.000 0.439 87 P HA 0.008 nan 4.420 nan 0.000 0.268 87 P C -1.073 176.201 177.300 -0.043 0.000 1.205 87 P CA 0.032 63.097 63.100 -0.058 0.000 0.771 87 P CB 0.422 32.087 31.700 -0.058 0.000 0.858 88 D N 1.125 121.509 120.400 -0.027 0.000 2.533 88 D HA 0.034 4.674 4.640 -0.001 0.000 0.236 88 D C -0.262 176.033 176.300 -0.008 0.000 1.137 88 D CA 0.533 54.526 54.000 -0.013 0.000 0.867 88 D CB 0.204 41.005 40.800 0.003 0.000 1.170 88 D HN -0.048 nan 8.370 nan 0.000 0.474 89 V N 4.496 124.404 119.914 -0.012 0.000 2.333 89 V HA 0.228 4.348 4.120 -0.001 0.000 0.274 89 V C 0.650 176.750 176.094 0.009 0.000 1.028 89 V CA -0.720 61.577 62.300 -0.005 0.000 0.851 89 V CB 1.022 32.832 31.823 -0.022 0.000 1.000 89 V HN 0.360 nan 8.190 nan 0.000 0.456 90 R N 3.584 124.108 120.500 0.041 0.000 2.357 90 R HA 0.516 4.856 4.340 -0.001 0.000 0.296 90 R C -0.047 176.299 176.300 0.076 0.000 1.052 90 R CA -0.183 55.958 56.100 0.068 0.000 0.988 90 R CB 1.122 31.507 30.300 0.142 0.000 1.025 90 R HN 0.810 nan 8.270 nan 0.000 0.469 91 T N 2.632 117.200 114.554 0.023 0.000 2.807 91 T HA 0.477 4.827 4.350 -0.001 0.000 0.279 91 T C -0.753 173.956 174.700 0.015 0.000 0.993 91 T CA -0.957 61.154 62.100 0.020 0.000 0.970 91 T CB 1.464 70.311 68.868 -0.036 0.000 0.950 91 T HN 0.402 nan 8.240 nan 0.000 0.441 92 L N 3.317 124.561 121.223 0.034 0.000 2.381 92 L HA 0.676 5.016 4.340 -0.001 0.000 0.274 92 L C -0.546 176.266 176.870 -0.097 0.000 0.988 92 L CA -0.823 53.988 54.840 -0.049 0.000 0.824 92 L CB 1.599 43.560 42.059 -0.164 0.000 1.263 92 L HN 1.062 nan 8.230 nan 0.000 0.410 93 C N 6.681 125.932 119.300 -0.081 0.000 2.227 93 C HA 0.354 4.813 4.460 -0.001 0.000 0.333 93 C C 1.881 176.831 174.990 -0.066 0.000 1.145 93 C CA -0.577 58.404 59.018 -0.062 0.000 1.643 93 C CB -1.606 26.107 27.740 -0.045 0.000 2.185 93 C HN 0.928 nan 8.230 nan 0.000 0.497 94 I N 3.866 124.390 120.570 -0.076 0.000 2.315 94 I HA 0.235 4.405 4.170 -0.001 0.000 0.248 94 I C 1.447 177.575 176.117 0.018 0.000 1.117 94 I CA 2.086 63.359 61.300 -0.045 0.000 1.404 94 I CB -0.277 37.696 38.000 -0.045 0.000 1.071 94 I HN 0.642 nan 8.210 nan 0.000 0.419 95 G N -0.216 108.604 108.800 0.032 0.000 2.553 95 G HA2 0.325 4.284 3.960 -0.001 0.000 0.190 95 G HA3 0.325 4.284 3.960 -0.001 0.000 0.190 95 G C 0.070 174.998 174.900 0.047 0.000 1.217 95 G CA -0.160 44.970 45.100 0.051 0.000 0.654 95 G HN 0.334 nan 8.290 nan 0.000 0.727 96 Q N -0.082 119.746 119.800 0.046 0.000 2.375 96 Q HA 0.683 5.023 4.340 -0.001 0.000 0.271 96 Q C -1.425 174.588 176.000 0.023 0.000 1.074 96 Q CA -0.776 55.054 55.803 0.044 0.000 0.808 96 Q CB 2.647 31.420 28.738 0.059 0.000 1.327 96 Q HN 0.406 nan 8.270 nan 0.000 0.441 97 A N 1.467 124.290 122.820 0.005 0.000 2.605 97 A HA 0.734 5.053 4.320 -0.001 0.000 0.293 97 A C -0.660 176.892 177.584 -0.053 0.000 1.216 97 A CA -0.327 51.696 52.037 -0.023 0.000 0.742 97 A CB 0.605 19.583 19.000 -0.038 0.000 1.170 97 A HN 0.751 nan 8.150 nan 0.000 0.443 98 A N 1.053 123.842 122.820 -0.051 0.000 2.275 98 A HA 0.653 4.972 4.320 -0.001 0.000 0.282 98 A C 1.764 179.252 177.584 -0.160 0.000 1.275 98 A CA 0.558 52.538 52.037 -0.096 0.000 0.842 98 A CB -0.152 18.826 19.000 -0.036 0.000 1.280 98 A HN 1.162 nan 8.150 nan 0.000 0.508 99 S N -1.408 114.126 115.700 -0.276 0.000 2.359 99 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 99 S C 2.065 176.534 174.600 -0.219 0.000 1.035 99 S CA 1.985 59.951 58.200 -0.389 0.000 1.018 99 S CB -0.660 61.982 63.200 -0.929 0.000 0.876 99 S HN 1.067 nan 8.310 nan 0.000 0.448 100 A N 0.699 123.438 122.820 -0.134 0.000 1.902 100 A HA 0.119 4.439 4.320 -0.001 0.000 0.217 100 A C 2.332 179.884 177.584 -0.053 0.000 1.181 100 A CA 1.773 53.767 52.037 -0.071 0.000 0.623 100 A CB -1.529 17.456 19.000 -0.024 0.000 0.818 100 A HN 0.611 nan 8.150 nan 0.000 0.443 101 G N -0.717 108.055 108.800 -0.047 0.000 2.432 101 G HA2 0.054 4.014 3.960 -0.001 0.000 0.219 101 G HA3 0.054 4.014 3.960 -0.001 0.000 0.219 101 G C 1.607 176.479 174.900 -0.047 0.000 1.135 101 G CA 1.269 46.350 45.100 -0.031 0.000 0.767 101 G HN 0.776 nan 8.290 nan 0.000 0.550 102 A N 0.310 123.083 122.820 -0.079 0.000 1.968 102 A HA 0.195 4.515 4.320 -0.001 0.000 0.217 102 A C 2.267 179.805 177.584 -0.077 0.000 1.169 102 A CA 1.373 53.358 52.037 -0.086 0.000 0.638 102 A CB -0.289 18.639 19.000 -0.121 0.000 0.812 102 A HN 0.425 nan 8.150 nan 0.000 0.446 103 L N 0.012 121.185 121.223 -0.084 0.000 2.017 103 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 103 L C 2.194 179.042 176.870 -0.038 0.000 1.073 103 L CA 1.843 56.633 54.840 -0.084 0.000 0.745 103 L CB -0.458 41.541 42.059 -0.101 0.000 0.894 103 L HN 0.398 nan 8.230 nan 0.000 0.432 104 L N -1.476 119.744 121.223 -0.006 0.000 2.072 104 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 104 L C 2.499 179.358 176.870 -0.018 0.000 1.079 104 L CA 0.711 55.567 54.840 0.027 0.000 0.752 104 L CB -0.880 41.195 42.059 0.028 0.000 0.906 104 L HN 0.346 nan 8.230 nan 0.000 0.436 105 L N 1.041 122.242 121.223 -0.036 0.000 1.963 105 L HA -0.251 4.089 4.340 -0.001 0.000 0.220 105 L C 2.685 179.509 176.870 -0.077 0.000 1.076 105 L CA 2.349 57.156 54.840 -0.055 0.000 0.772 105 L CB -0.942 41.083 42.059 -0.057 0.000 0.892 105 L HN 0.181 nan 8.230 nan 0.000 0.435 106 A N -0.924 121.851 122.820 -0.075 0.000 1.978 106 A HA -0.067 4.252 4.320 -0.001 0.000 0.220 106 A C 2.134 179.591 177.584 -0.212 0.000 1.170 106 A CA 1.505 53.494 52.037 -0.080 0.000 0.636 106 A CB -1.449 17.533 19.000 -0.030 0.000 0.810 106 A HN 0.607 nan 8.150 nan 0.000 0.448 107 G N -0.620 108.021 108.800 -0.266 0.000 2.920 107 G HA2 0.381 4.340 3.960 -0.001 0.000 0.208 107 G HA3 0.381 4.340 3.960 -0.001 0.000 0.208 107 G C 0.789 175.518 174.900 -0.286 0.000 1.159 107 G CA 0.521 45.314 45.100 -0.511 0.000 0.784 107 G HN 0.728 nan 8.290 nan 0.000 0.535 108 G N -0.087 108.622 108.800 -0.152 0.000 2.712 108 G HA2 0.462 4.422 3.960 -0.001 0.000 0.258 108 G HA3 0.462 4.422 3.960 -0.001 0.000 0.258 108 G C 0.460 175.340 174.900 -0.033 0.000 1.241 108 G CA 0.137 45.188 45.100 -0.082 0.000 0.923 108 G HN 0.542 nan 8.290 nan 0.000 0.548 109 A N -0.263 122.548 122.820 -0.014 0.000 2.462 109 A HA 0.368 4.688 4.320 -0.001 0.000 0.243 109 A C 0.714 178.310 177.584 0.019 0.000 1.076 109 A CA -0.249 51.799 52.037 0.018 0.000 0.773 109 A CB 0.097 19.105 19.000 0.013 0.000 1.010 109 A HN 0.610 nan 8.150 nan 0.000 0.493 110 K N 1.097 121.525 120.400 0.046 0.000 2.441 110 K HA 0.161 4.481 4.320 -0.001 0.000 0.273 110 K C 1.224 177.836 176.600 0.020 0.000 1.090 110 K CA 1.253 57.562 56.287 0.036 0.000 1.158 110 K CB -0.185 32.337 32.500 0.037 0.000 0.847 110 K HN 1.468 nan 8.250 nan 0.000 0.483 111 G N 3.039 111.840 108.800 0.002 0.000 2.195 111 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.246 111 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.246 111 G C 0.267 175.171 174.900 0.008 0.000 0.984 111 G CA 0.084 45.196 45.100 0.021 0.000 0.633 111 G HN 0.598 nan 8.290 nan 0.000 0.525 112 K N 0.261 120.610 120.400 -0.085 0.000 2.896 112 K HA 0.302 4.621 4.320 -0.001 0.000 0.210 112 K C 0.273 176.607 176.600 -0.442 0.000 1.116 112 K CA -0.346 55.872 56.287 -0.115 0.000 1.050 112 K CB 0.746 33.271 32.500 0.042 0.000 0.812 112 K HN 0.295 nan 8.250 nan 0.000 0.462 113 R N 1.029 121.071 120.500 -0.762 0.000 2.480 113 R HA 0.419 4.758 4.340 -0.001 0.000 0.306 113 R C -0.580 175.197 176.300 -0.872 0.000 0.958 113 R CA -0.704 55.035 56.100 -0.600 0.000 0.861 113 R CB 1.355 31.492 30.300 -0.271 0.000 1.171 113 R HN 0.131 nan 8.270 nan 0.000 0.445 114 H N 0.304 119.263 119.070 -0.185 0.000 2.977 114 H HA 0.549 5.104 4.556 -0.001 0.000 0.350 114 H C -0.551 174.616 175.328 -0.268 0.000 1.238 114 H CA -0.990 54.842 56.048 -0.361 0.000 1.124 114 H CB 2.026 31.372 29.762 -0.692 0.000 1.866 114 H HN 0.812 nan 8.280 nan 0.000 0.550 115 C N 0.331 119.536 119.300 -0.158 0.000 3.236 115 C HA 0.748 5.208 4.460 -0.001 0.000 0.312 115 C C -0.532 174.404 174.990 -0.089 0.000 1.374 115 C CA -0.928 58.029 59.018 -0.103 0.000 1.455 115 C CB 0.491 28.185 27.740 -0.077 0.000 1.834 115 C HN 0.670 nan 8.230 nan 0.000 0.460 116 L N 1.292 122.495 121.223 -0.033 0.000 2.416 116 L HA 0.413 4.752 4.340 -0.001 0.000 0.262 116 L C -1.437 175.423 176.870 -0.016 0.000 1.093 116 L CA -1.703 53.144 54.840 0.010 0.000 0.801 116 L CB 1.199 43.283 42.059 0.041 0.000 1.191 116 L HN 0.471 nan 8.230 nan 0.000 0.459 117 P HA -0.103 nan 4.420 nan 0.000 0.222 117 P C 0.411 177.511 177.300 -0.332 0.000 1.147 117 P CA 1.387 64.380 63.100 -0.178 0.000 0.790 117 P CB 0.135 31.705 31.700 -0.217 0.000 0.780 118 H N -2.333 116.738 119.070 0.002 0.000 2.505 118 H HA 0.289 4.845 4.556 -0.001 0.000 0.286 118 H C 0.347 175.676 175.328 0.002 0.000 1.072 118 H CA -0.210 55.838 56.048 0.001 0.000 1.141 118 H CB -0.246 29.518 29.762 0.003 0.000 1.550 118 H HN -0.053 nan 8.280 nan 0.000 0.547 119 S N 0.387 116.121 115.700 0.056 0.000 2.573 119 S HA 0.113 4.582 4.470 -0.001 0.000 0.277 119 S C 0.525 175.146 174.600 0.035 0.000 1.346 119 S CA -0.189 58.034 58.200 0.037 0.000 1.034 119 S CB 0.871 64.071 63.200 0.001 0.000 0.879 119 S HN 0.388 nan 8.310 nan 0.000 0.528 120 S N 2.164 117.893 115.700 0.048 0.000 2.640 120 S HA 0.568 5.037 4.470 -0.001 0.000 0.320 120 S C -0.420 174.210 174.600 0.050 0.000 1.097 120 S CA -0.699 57.545 58.200 0.075 0.000 1.092 120 S CB 0.131 63.404 63.200 0.122 0.000 0.988 120 S HN 0.416 nan 8.310 nan 0.000 0.470 124 H N 1.350 120.371 119.070 -0.082 0.000 3.003 124 H HA 0.455 5.011 4.556 -0.001 0.000 0.327 124 H C -1.500 173.798 175.328 -0.049 0.000 1.353 124 H CA -0.704 55.306 56.048 -0.063 0.000 1.142 124 H CB 0.615 30.334 29.762 -0.072 0.000 1.864 124 H HN 0.857 nan 8.280 nan 0.000 0.529 125 Q N 1.002 120.940 119.800 0.230 0.000 2.524 125 Q HA 0.418 4.757 4.340 -0.001 0.000 0.246 125 Q C -0.004 176.126 176.000 0.216 0.000 1.063 125 Q CA -0.544 55.346 55.803 0.144 0.000 0.945 125 Q CB 0.970 29.745 28.738 0.062 0.000 1.292 125 Q HN 0.698 nan 8.270 nan 0.000 0.518 126 V N 0.009 119.986 119.914 0.105 0.000 2.872 126 V HA 0.182 4.302 4.120 -0.001 0.000 0.307 126 V C -0.026 176.106 176.094 0.064 0.000 1.072 126 V CA -0.310 62.045 62.300 0.092 0.000 1.148 126 V CB -0.268 31.583 31.823 0.046 0.000 0.954 126 V HN 0.659 nan 8.190 nan 0.000 0.490 127 L N 4.360 125.618 121.223 0.059 0.000 2.344 127 L HA 0.953 5.292 4.340 -0.001 0.000 0.272 127 L C 0.728 177.617 176.870 0.033 0.000 1.035 127 L CA 0.202 55.054 54.840 0.020 0.000 0.807 127 L CB 1.554 43.613 42.059 0.001 0.000 1.237 127 L HN 1.056 nan 8.230 nan 0.000 0.442 128 G N -0.339 108.478 108.800 0.028 0.000 2.682 128 G HA2 0.739 4.698 3.960 -0.001 0.000 0.303 128 G HA3 0.739 4.698 3.960 -0.001 0.000 0.303 128 G C -1.385 173.542 174.900 0.044 0.000 1.341 128 G CA -0.202 44.925 45.100 0.045 0.000 0.784 128 G HN 0.894 nan 8.290 nan 0.000 0.497 129 G N -1.868 106.972 108.800 0.067 0.000 2.473 129 G HA2 0.603 4.562 3.960 -0.001 0.000 0.298 129 G HA3 0.603 4.562 3.960 -0.001 0.000 0.298 129 G C -2.343 172.627 174.900 0.117 0.000 1.575 129 G CA -0.377 44.762 45.100 0.065 0.000 0.846 129 G HN 1.335 nan 8.290 nan 0.000 0.585 130 Y N 0.230 120.497 120.300 -0.054 0.000 2.597 130 Y HA 0.793 5.343 4.550 -0.000 0.000 0.340 130 Y C -0.912 174.939 175.900 -0.082 0.000 1.097 130 Y CA -0.830 57.202 58.100 -0.114 0.000 1.037 130 Y CB 2.597 40.956 38.460 -0.168 0.000 1.305 130 Y HN 0.713 nan 8.280 nan 0.000 0.463 131 Q N 2.666 121.900 119.800 -0.944 0.000 2.263 131 Q HA 0.633 4.972 4.340 -0.001 0.000 0.262 131 Q C -0.937 174.640 176.000 -0.706 0.000 0.984 131 Q CA -0.023 55.446 55.803 -0.556 0.000 0.813 131 Q CB 1.975 30.503 28.738 -0.349 0.000 1.299 131 Q HN 1.132 nan 8.270 nan 0.000 0.428 132 G N 2.060 110.721 108.800 -0.233 0.000 2.455 132 G HA2 0.000 3.960 3.960 -0.001 0.000 0.223 132 G HA3 0.000 3.960 3.960 -0.001 0.000 0.223 132 G C -1.410 173.539 174.900 0.081 0.000 1.226 132 G CA -0.853 44.210 45.100 -0.062 0.000 0.948 132 G HN 0.509 nan 8.290 nan 0.000 0.478 133 Q N 0.363 120.242 119.800 0.131 0.000 2.373 133 Q HA 0.389 4.728 4.340 -0.001 0.000 0.255 133 Q C 1.687 177.761 176.000 0.122 0.000 0.980 133 Q CA 0.222 56.087 55.803 0.103 0.000 0.882 133 Q CB 1.346 30.136 28.738 0.088 0.000 1.249 133 Q HN 0.857 nan 8.270 nan 0.000 0.438 134 G N 1.733 110.580 108.800 0.079 0.000 2.574 134 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.220 134 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.220 134 G C 1.227 176.164 174.900 0.061 0.000 1.173 134 G CA 1.655 46.795 45.100 0.067 0.000 0.772 134 G HN 0.650 nan 8.290 nan 0.000 0.585 135 T N 1.094 115.677 114.554 0.049 0.000 2.653 135 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 135 T C 1.980 176.697 174.700 0.028 0.000 1.035 135 T CA 1.719 63.839 62.100 0.032 0.000 1.154 135 T CB -0.355 68.530 68.868 0.028 0.000 0.862 135 T HN 0.296 nan 8.240 nan 0.000 0.441 136 D N 0.598 121.038 120.400 0.066 0.000 2.183 136 D HA 0.058 4.698 4.640 -0.001 0.000 0.203 136 D C 2.102 178.368 176.300 -0.057 0.000 0.969 136 D CA 0.525 54.546 54.000 0.035 0.000 0.842 136 D CB -0.319 40.574 40.800 0.156 0.000 0.957 136 D HN 0.376 nan 8.370 nan 0.000 0.484 137 I N 1.118 121.737 120.570 0.083 0.000 2.226 137 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 137 I C 2.393 178.525 176.117 0.026 0.000 1.100 137 I CA 0.983 62.346 61.300 0.104 0.000 1.374 137 I CB -0.039 38.056 38.000 0.158 0.000 1.057 137 I HN -0.075 nan 8.210 nan 0.000 0.413 138 Q N 0.377 120.184 119.800 0.010 0.000 2.079 138 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 138 Q C 2.328 178.299 176.000 -0.048 0.000 0.974 138 Q CA 1.544 57.342 55.803 -0.009 0.000 0.840 138 Q CB -0.363 28.371 28.738 -0.007 0.000 0.898 138 Q HN 0.555 nan 8.270 nan 0.000 0.430 139 I N 0.357 120.876 120.570 -0.086 0.000 2.208 139 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 139 I C 2.298 178.259 176.117 -0.260 0.000 1.097 139 I CA 1.252 62.447 61.300 -0.175 0.000 1.363 139 I CB -0.332 37.536 38.000 -0.221 0.000 1.051 139 I HN 0.301 nan 8.210 nan 0.000 0.413 140 H N 0.116 119.036 119.070 -0.249 0.000 2.448 140 H HA 0.088 4.644 4.556 -0.000 0.000 0.292 140 H C 2.359 177.622 175.328 -0.108 0.000 1.035 140 H CA 1.155 57.062 56.048 -0.236 0.000 1.349 140 H CB 0.128 29.616 29.762 -0.458 0.000 1.425 140 H HN 0.323 nan 8.280 nan 0.000 0.539 141 A N 1.674 124.508 122.820 0.023 0.000 1.940 141 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 141 A C 2.316 179.894 177.584 -0.009 0.000 1.176 141 A CA 1.486 53.534 52.037 0.019 0.000 0.631 141 A CB -0.298 18.715 19.000 0.021 0.000 0.814 141 A HN 0.285 nan 8.150 nan 0.000 0.446 142 K N -1.140 119.238 120.400 -0.037 0.000 2.097 142 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 142 K C 2.346 178.917 176.600 -0.048 0.000 1.049 142 K CA 1.578 57.838 56.287 -0.044 0.000 0.933 142 K CB -0.075 32.390 32.500 -0.058 0.000 0.717 142 K HN 0.522 nan 8.250 nan 0.000 0.442 143 Q N 0.526 120.284 119.800 -0.069 0.000 2.172 143 Q HA -0.063 4.277 4.340 -0.001 0.000 0.200 143 Q C 1.663 177.649 176.000 -0.023 0.000 0.964 143 Q CA 1.760 57.525 55.803 -0.063 0.000 0.855 143 Q CB -0.177 28.495 28.738 -0.111 0.000 0.918 143 Q HN 0.118 nan 8.270 nan 0.000 0.444 144 T N 0.385 114.938 114.554 -0.002 0.000 2.788 144 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 144 T C 1.487 176.190 174.700 0.005 0.000 1.044 144 T CA 1.459 63.569 62.100 0.016 0.000 1.139 144 T CB -0.208 68.680 68.868 0.034 0.000 0.867 144 T HN 0.327 nan 8.240 nan 0.000 0.454 145 Q N 1.417 121.215 119.800 -0.003 0.000 2.119 145 Q HA -0.013 4.327 4.340 -0.001 0.000 0.201 145 Q C 2.244 178.237 176.000 -0.011 0.000 0.972 145 Q CA 1.484 57.284 55.803 -0.006 0.000 0.847 145 Q CB -0.253 28.479 28.738 -0.009 0.000 0.903 145 Q HN 0.524 nan 8.270 nan 0.000 0.433 146 R N -0.852 119.638 120.500 -0.016 0.000 2.081 146 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 146 R C 1.887 178.178 176.300 -0.015 0.000 1.131 146 R CA 1.547 57.636 56.100 -0.018 0.000 0.960 146 R CB -0.312 29.973 30.300 -0.024 0.000 0.856 146 R HN 0.226 nan 8.270 nan 0.000 0.436 147 V N 0.517 120.424 119.914 -0.011 0.000 2.343 147 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 147 V C 2.419 178.506 176.094 -0.011 0.000 1.051 147 V CA 2.050 64.345 62.300 -0.009 0.000 1.036 147 V CB -0.434 31.390 31.823 0.002 0.000 0.654 147 V HN 0.476 nan 8.190 nan 0.000 0.451 148 S N -0.275 115.422 115.700 -0.005 0.000 2.368 148 S HA -0.236 4.234 4.470 -0.001 0.000 0.225 148 S C 1.763 176.355 174.600 -0.013 0.000 1.030 148 S CA 1.878 60.076 58.200 -0.005 0.000 0.999 148 S CB -0.433 62.768 63.200 0.002 0.000 0.844 148 S HN 0.659 nan 8.310 nan 0.000 0.459 149 D N 0.984 121.375 120.400 -0.015 0.000 2.144 149 D HA -0.087 4.553 4.640 -0.001 0.000 0.199 149 D C 2.216 178.501 176.300 -0.025 0.000 0.984 149 D CA 1.004 54.993 54.000 -0.018 0.000 0.834 149 D CB -0.494 40.296 40.800 -0.016 0.000 0.955 149 D HN 0.573 nan 8.370 nan 0.000 0.465 150 Q N -0.158 119.625 119.800 -0.028 0.000 2.084 150 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 150 Q C 2.218 178.179 176.000 -0.065 0.000 0.978 150 Q CA 0.658 56.437 55.803 -0.040 0.000 0.844 150 Q CB -0.140 28.577 28.738 -0.036 0.000 0.898 150 Q HN 0.190 nan 8.270 nan 0.000 0.426 151 L N 1.338 122.524 121.223 -0.061 0.000 2.017 151 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 151 L C 1.570 178.403 176.870 -0.062 0.000 1.073 151 L CA 1.809 56.602 54.840 -0.078 0.000 0.745 151 L CB -0.642 41.382 42.059 -0.059 0.000 0.894 151 L HN 0.133 nan 8.230 nan 0.000 0.432 152 N N -0.182 118.496 118.700 -0.037 0.000 2.104 152 N HA -0.222 4.517 4.740 -0.001 0.000 0.190 152 N C 1.836 177.334 175.510 -0.020 0.000 1.024 152 N CA 1.784 54.822 53.050 -0.022 0.000 0.853 152 N CB -0.371 38.106 38.487 -0.016 0.000 1.008 152 N HN 0.580 nan 8.380 nan 0.000 0.424 153 Q N 0.191 119.974 119.800 -0.029 0.000 2.084 153 Q HA 0.001 4.340 4.340 -0.001 0.000 0.202 153 Q C 2.142 178.127 176.000 -0.024 0.000 0.978 153 Q CA 0.936 56.724 55.803 -0.025 0.000 0.844 153 Q CB -0.078 28.645 28.738 -0.025 0.000 0.898 153 Q HN 0.405 nan 8.270 nan 0.000 0.426 154 I N 0.377 120.918 120.570 -0.049 0.000 2.202 154 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 154 I C 2.121 178.277 176.117 0.065 0.000 1.091 154 I CA 0.996 62.271 61.300 -0.041 0.000 1.368 154 I CB -0.214 37.621 38.000 -0.275 0.000 1.058 154 I HN 0.193 nan 8.210 nan 0.000 0.410 155 L N 0.540 121.773 121.223 0.017 0.000 2.042 155 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 155 L C 2.873 179.796 176.870 0.088 0.000 1.076 155 L CA 1.414 56.296 54.840 0.070 0.000 0.749 155 L CB -0.804 41.286 42.059 0.051 0.000 0.893 155 L HN 0.264 nan 8.230 nan 0.000 0.432 156 A N 0.245 123.089 122.820 0.039 0.000 1.865 156 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 156 A C 2.411 179.991 177.584 -0.006 0.000 1.191 156 A CA 2.177 54.220 52.037 0.009 0.000 0.623 156 A CB -0.562 18.431 19.000 -0.011 0.000 0.826 156 A HN 0.358 nan 8.150 nan 0.000 0.444 157 K N -1.275 119.110 120.400 -0.026 0.000 2.044 157 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 157 K C 1.909 178.426 176.600 -0.138 0.000 1.049 157 K CA 1.850 58.072 56.287 -0.109 0.000 0.927 157 K CB -0.350 32.046 32.500 -0.174 0.000 0.713 157 K HN 0.691 nan 8.250 nan 0.000 0.443 158 H N -0.819 118.270 119.070 0.033 0.000 2.512 158 H HA -0.012 4.544 4.556 -0.001 0.000 0.279 158 H C 1.973 177.317 175.328 0.026 0.000 0.999 158 H CA 1.672 57.745 56.048 0.042 0.000 1.283 158 H CB 0.376 30.179 29.762 0.069 0.000 1.421 158 H HN 0.512 nan 8.280 nan 0.000 0.554 159 T N -3.805 110.819 114.554 0.117 0.000 3.040 159 T HA 0.237 4.586 4.350 -0.001 0.000 0.252 159 T C 1.833 176.521 174.700 -0.020 0.000 1.064 159 T CA 0.805 62.943 62.100 0.062 0.000 1.110 159 T CB 0.409 69.323 68.868 0.077 0.000 0.921 159 T HN 0.399 nan 8.240 nan 0.000 0.480 160 G N 1.527 110.308 108.800 -0.032 0.000 2.175 160 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.244 160 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.244 160 G C 0.156 175.003 174.900 -0.088 0.000 0.982 160 G CA 0.017 45.083 45.100 -0.057 0.000 0.641 160 G HN 0.577 nan 8.290 nan 0.000 0.527 161 K N 1.037 121.365 120.400 -0.120 0.000 2.138 161 K HA 0.325 4.645 4.320 -0.001 0.000 0.251 161 K C 0.059 176.608 176.600 -0.085 0.000 1.015 161 K CA -0.437 55.760 56.287 -0.151 0.000 0.917 161 K CB 0.398 32.749 32.500 -0.248 0.000 1.021 161 K HN 0.205 nan 8.250 nan 0.000 0.485 162 D N 1.319 121.673 120.400 -0.077 0.000 2.345 162 D HA 0.052 4.692 4.640 -0.001 0.000 0.247 162 D C 1.701 177.979 176.300 -0.037 0.000 1.108 162 D CA -0.057 53.913 54.000 -0.050 0.000 0.894 162 D CB 0.844 41.617 40.800 -0.045 0.000 1.203 162 D HN 0.352 nan 8.370 nan 0.000 0.430 163 I N 1.406 121.959 120.570 -0.027 0.000 2.185 163 I HA -0.365 3.805 4.170 -0.001 0.000 0.246 163 I C 1.827 177.933 176.117 -0.019 0.000 1.088 163 I CA 1.553 62.842 61.300 -0.019 0.000 1.347 163 I CB -0.030 37.958 38.000 -0.019 0.000 1.041 163 I HN 0.354 nan 8.210 nan 0.000 0.415 164 E N 0.067 120.253 120.200 -0.022 0.000 2.106 164 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 164 E C 2.075 178.660 176.600 -0.024 0.000 0.984 164 E CA 0.929 57.316 56.400 -0.022 0.000 0.806 164 E CB -0.191 29.497 29.700 -0.021 0.000 0.750 164 E HN 0.311 nan 8.360 nan 0.000 0.458 165 R N 0.681 121.164 120.500 -0.029 0.000 2.066 165 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 165 R C 1.938 178.229 176.300 -0.014 0.000 1.131 165 R CA 1.299 57.380 56.100 -0.032 0.000 0.955 165 R CB -0.826 29.443 30.300 -0.052 0.000 0.851 165 R HN 0.072 nan 8.270 nan 0.000 0.432 166 V N 1.546 121.466 119.914 0.010 0.000 2.282 166 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 166 V C 2.410 178.499 176.094 -0.009 0.000 1.057 166 V CA 2.420 64.748 62.300 0.045 0.000 1.032 166 V CB -0.744 31.109 31.823 0.051 0.000 0.645 166 V HN 0.561 nan 8.190 nan 0.000 0.447 167 E N 0.329 120.519 120.200 -0.016 0.000 2.049 167 E HA -0.333 4.017 4.350 -0.001 0.000 0.198 167 E C 2.310 178.888 176.600 -0.037 0.000 1.007 167 E CA 2.052 58.438 56.400 -0.022 0.000 0.809 167 E CB -0.158 29.532 29.700 -0.018 0.000 0.749 167 E HN 0.587 nan 8.360 nan 0.000 0.450 168 K N 0.141 120.515 120.400 -0.043 0.000 2.097 168 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 168 K C 1.618 178.156 176.600 -0.105 0.000 1.049 168 K CA 1.900 58.153 56.287 -0.056 0.000 0.933 168 K CB 0.075 32.547 32.500 -0.047 0.000 0.717 168 K HN 0.115 nan 8.250 nan 0.000 0.442 169 D N -0.396 119.906 120.400 -0.164 0.000 2.224 169 D HA -0.093 4.547 4.640 -0.001 0.000 0.205 169 D C 1.582 177.691 176.300 -0.318 0.000 0.965 169 D CA 1.614 55.381 54.000 -0.389 0.000 0.852 169 D CB 0.028 40.484 40.800 -0.572 0.000 0.947 169 D HN 0.466 nan 8.370 nan 0.000 0.494 170 T N -2.113 112.355 114.554 -0.143 0.000 3.107 170 T HA 0.005 4.355 4.350 -0.001 0.000 0.249 170 T C 1.412 176.112 174.700 0.000 0.000 1.096 170 T CA -0.136 61.934 62.100 -0.049 0.000 1.012 170 T CB -0.001 68.851 68.868 -0.027 0.000 0.977 170 T HN -0.001 nan 8.240 nan 0.000 0.527 171 N N 1.509 120.195 118.700 -0.024 0.000 2.094 171 N HA -0.131 4.608 4.740 -0.001 0.000 0.191 171 N C 0.573 176.090 175.510 0.011 0.000 1.023 171 N CA 0.942 53.989 53.050 -0.005 0.000 0.857 171 N CB 0.138 38.617 38.487 -0.014 0.000 1.013 171 N HN 0.518 nan 8.380 nan 0.000 0.426 172 R N 0.159 120.674 120.500 0.025 0.000 2.888 172 R HA 0.213 4.553 4.340 -0.001 0.000 0.266 172 R C -1.150 175.200 176.300 0.083 0.000 1.020 172 R CA -0.855 55.271 56.100 0.044 0.000 0.963 172 R CB 0.815 31.145 30.300 0.050 0.000 1.197 172 R HN 0.048 nan 8.270 nan 0.000 0.481 173 D N 1.721 122.162 120.400 0.068 0.000 2.662 173 D HA -0.143 4.497 4.640 -0.001 0.000 0.233 173 D C -0.867 175.474 176.300 0.069 0.000 1.129 173 D CA 1.227 55.246 54.000 0.032 0.000 0.851 173 D CB 0.081 40.880 40.800 -0.002 0.000 1.152 173 D HN 0.265 nan 8.370 nan 0.000 0.507 174 Y N 3.848 124.035 120.300 -0.189 0.000 2.447 174 Y HA 0.321 4.871 4.550 -0.001 0.000 0.325 174 Y C -1.247 174.510 175.900 -0.238 0.000 0.976 174 Y CA -1.187 56.833 58.100 -0.134 0.000 1.280 174 Y CB 0.089 38.471 38.460 -0.129 0.000 1.104 174 Y HN 0.139 nan 8.280 nan 0.000 0.486 175 F N 5.912 125.686 119.950 -0.293 0.000 2.384 175 F HA 0.543 5.070 4.527 -0.001 0.000 0.338 175 F C -0.725 174.785 175.800 -0.483 0.000 1.103 175 F CA -0.402 57.423 58.000 -0.291 0.000 1.157 175 F CB 0.931 39.834 39.000 -0.161 0.000 1.167 175 F HN 0.254 nan 8.300 nan 0.000 0.529 176 L N 2.244 123.359 121.223 -0.181 0.000 2.409 176 L HA 0.420 4.759 4.340 -0.001 0.000 0.272 176 L C 0.148 176.967 176.870 -0.085 0.000 0.980 176 L CA -0.682 54.025 54.840 -0.222 0.000 0.826 176 L CB 2.082 43.981 42.059 -0.268 0.000 1.268 176 L HN 0.709 nan 8.230 nan 0.000 0.407 177 T N -0.384 114.127 114.554 -0.071 0.000 2.802 177 T HA 0.221 4.570 4.350 -0.001 0.000 0.305 177 T C -1.889 172.783 174.700 -0.047 0.000 1.053 177 T CA -1.197 60.875 62.100 -0.047 0.000 1.058 177 T CB 0.633 69.474 68.868 -0.045 0.000 0.988 177 T HN 0.361 nan 8.240 nan 0.000 0.539 178 P HA -0.094 nan 4.420 nan 0.000 0.215 178 P C 1.361 178.638 177.300 -0.038 0.000 1.157 178 P CA 1.175 64.244 63.100 -0.052 0.000 0.874 178 P CB 0.011 31.670 31.700 -0.069 0.000 0.790 179 E N -0.297 119.883 120.200 -0.034 0.000 2.077 179 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 179 E C 1.946 178.550 176.600 0.007 0.000 0.989 179 E CA 1.189 57.580 56.400 -0.015 0.000 0.800 179 E CB -0.735 28.956 29.700 -0.015 0.000 0.746 179 E HN 0.410 nan 8.360 nan 0.000 0.452 180 E N 0.016 120.218 120.200 0.003 0.000 2.153 180 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 180 E C 1.910 178.552 176.600 0.071 0.000 0.988 180 E CA 0.903 57.323 56.400 0.034 0.000 0.811 180 E CB -0.095 29.599 29.700 -0.009 0.000 0.746 180 E HN 0.287 nan 8.360 nan 0.000 0.466 181 A N 0.558 123.392 122.820 0.024 0.000 1.968 181 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 181 A C 2.384 180.010 177.584 0.071 0.000 1.169 181 A CA 0.662 52.723 52.037 0.040 0.000 0.638 181 A CB -0.233 18.755 19.000 -0.020 0.000 0.812 181 A HN 0.098 nan 8.150 nan 0.000 0.446 182 V N 0.149 120.085 119.914 0.037 0.000 2.307 182 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 182 V C 2.601 178.728 176.094 0.054 0.000 1.045 182 V CA 2.368 64.685 62.300 0.029 0.000 1.024 182 V CB -0.582 31.245 31.823 0.007 0.000 0.651 182 V HN 0.775 nan 8.190 nan 0.000 0.449 183 E N -0.121 120.120 120.200 0.068 0.000 2.077 183 E HA -0.287 4.063 4.350 -0.001 0.000 0.193 183 E C 2.059 178.717 176.600 0.096 0.000 0.989 183 E CA 1.825 58.267 56.400 0.071 0.000 0.800 183 E CB -0.542 29.202 29.700 0.074 0.000 0.746 183 E HN 0.659 nan 8.360 nan 0.000 0.452 184 Y N -0.585 119.732 120.300 0.029 0.000 2.293 184 Y HA 0.008 4.558 4.550 -0.000 0.000 0.291 184 Y C 1.574 177.492 175.900 0.030 0.000 1.137 184 Y CA 1.976 60.104 58.100 0.046 0.000 1.202 184 Y CB 0.253 38.760 38.460 0.078 0.000 0.990 184 Y HN 0.254 nan 8.280 nan 0.000 0.537 185 G N -1.105 107.785 108.800 0.150 0.000 2.163 185 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.213 185 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.213 185 G C 0.881 175.853 174.900 0.121 0.000 0.991 185 G CA 0.303 45.453 45.100 0.085 0.000 0.653 185 G HN 0.382 nan 8.290 nan 0.000 0.518 186 L N 0.334 121.657 121.223 0.166 0.000 2.072 186 L HA 0.307 4.646 4.340 -0.001 0.000 0.205 186 L C 1.826 178.705 176.870 0.014 0.000 1.079 186 L CA 1.660 56.560 54.840 0.100 0.000 0.752 186 L CB -0.249 41.852 42.059 0.069 0.000 0.906 186 L HN 0.623 nan 8.230 nan 0.000 0.436 187 I N -5.513 115.052 120.570 -0.008 0.000 3.108 187 I HA 0.321 4.490 4.170 -0.001 0.000 0.312 187 I C -0.189 175.889 176.117 -0.065 0.000 1.095 187 I CA -0.812 60.441 61.300 -0.077 0.000 1.000 187 I CB 1.787 39.725 38.000 -0.105 0.000 1.229 187 I HN -0.156 nan 8.210 nan 0.000 0.454 188 D N 1.205 121.533 120.400 -0.119 0.000 2.338 188 D HA 0.070 4.710 4.640 -0.001 0.000 0.208 188 D C 0.493 176.785 176.300 -0.013 0.000 0.997 188 D CA 0.992 54.958 54.000 -0.057 0.000 0.880 188 D CB 0.752 41.513 40.800 -0.064 0.000 0.980 188 D HN 0.695 nan 8.370 nan 0.000 0.509 189 S N -0.323 115.366 115.700 -0.018 0.000 2.567 189 S HA 0.501 4.971 4.470 -0.001 0.000 0.270 189 S C -1.146 173.342 174.600 -0.187 0.000 1.152 189 S CA -0.933 57.243 58.200 -0.040 0.000 0.835 189 S CB 1.253 64.460 63.200 0.012 0.000 1.115 189 S HN -0.020 nan 8.310 nan 0.000 0.459 190 I N 1.480 121.945 120.570 -0.174 0.000 2.498 190 I HA 0.519 4.689 4.170 -0.001 0.000 0.301 190 I C -1.041 174.984 176.117 -0.153 0.000 0.984 190 I CA -0.726 60.453 61.300 -0.203 0.000 1.204 190 I CB 0.970 38.921 38.000 -0.083 0.000 1.362 190 I HN 0.488 nan 8.210 nan 0.000 0.471 191 F N 4.389 124.316 119.950 -0.038 0.000 2.426 191 F HA 0.358 4.885 4.527 -0.001 0.000 0.348 191 F C 0.859 176.633 175.800 -0.044 0.000 1.124 191 F CA -1.122 56.840 58.000 -0.064 0.000 1.008 191 F CB 1.392 40.332 39.000 -0.100 0.000 1.139 191 F HN 0.385 nan 8.300 nan 0.000 0.452 192 K N 2.593 123.089 120.400 0.161 0.000 1.975 192 K HA -0.075 4.244 4.320 -0.001 0.000 0.210 192 K C 0.242 176.884 176.600 0.070 0.000 1.041 192 K CA 1.535 57.872 56.287 0.083 0.000 0.942 192 K CB -0.029 32.501 32.500 0.051 0.000 0.729 192 K HN 0.681 nan 8.250 nan 0.000 0.439 193 E N -0.395 119.824 120.200 0.032 0.000 2.320 193 E HA 0.240 4.590 4.350 -0.001 0.000 0.264 193 E C -1.164 175.366 176.600 -0.116 0.000 0.923 193 E CA -1.185 55.204 56.400 -0.018 0.000 0.796 193 E CB 1.048 30.735 29.700 -0.020 0.000 1.262 193 E HN 0.276 nan 8.360 nan 0.000 0.428 194 R N 2.335 122.737 120.500 -0.163 0.000 2.449 194 R HA 0.296 4.636 4.340 -0.001 0.000 0.296 194 R C -2.020 174.093 176.300 -0.311 0.000 1.047 194 R CA -1.038 54.864 56.100 -0.329 0.000 1.018 194 R CB -0.480 29.676 30.300 -0.240 0.000 0.962 194 R HN 0.247 nan 8.270 nan 0.000 0.428 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.923 63.100 -0.295 0.000 0.800 195 P CB 0.000 31.484 31.700 -0.360 0.000 0.726