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 3c85_1_B DATA FIRST_RESID 30 DATA SEQUENCE LINPGHAQVL ILGXGRIGTG AYDELRARYG KISLGIEIRE EAAQQHRSEG DATA SEQUENCE RNVISGDATD PDFWERILDT GHVKLVLLAX PHHQGNQTAL EQLQRRNYKG DATA SEQUENCE QIAAIAEYPD QLEGLLESGV DAAFNIYSEA GSGFARHVCK QLEP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.827 176.870 -0.072 0.000 1.165 30 L CA 0.000 54.803 54.840 -0.063 0.000 0.813 30 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 31 I N 3.609 124.108 120.570 -0.118 0.000 2.315 31 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 31 I C 0.095 176.158 176.117 -0.091 0.000 1.006 31 I CA -0.388 60.839 61.300 -0.120 0.000 1.265 31 I CB 1.287 39.153 38.000 -0.223 0.000 1.387 31 I HN 0.569 nan 8.210 nan 0.000 0.475 32 N N 9.223 127.895 118.700 -0.047 0.000 2.462 32 N HA 0.286 5.026 4.740 -0.001 0.000 0.242 32 N C -1.490 174.014 175.510 -0.010 0.000 1.010 32 N CA -1.983 51.053 53.050 -0.023 0.000 0.939 32 N CB 0.986 39.471 38.487 -0.005 0.000 1.127 32 N HN 0.332 nan 8.380 nan 0.000 0.509 33 P HA 0.171 nan 4.420 nan 0.000 0.245 33 P C 0.789 178.106 177.300 0.028 0.000 1.212 33 P CA 0.272 63.382 63.100 0.015 0.000 0.774 33 P CB -0.055 31.659 31.700 0.023 0.000 0.999 34 G N 1.685 110.497 108.800 0.019 0.000 2.574 34 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.286 34 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.286 34 G C 0.548 175.381 174.900 -0.112 0.000 1.212 34 G CA 0.242 45.349 45.100 0.013 0.000 0.979 34 G HN 0.437 nan 8.290 nan 0.000 0.557 35 H N 1.492 120.473 119.070 -0.148 0.000 2.517 35 H HA 0.448 5.004 4.556 -0.001 0.000 0.282 35 H C 1.700 176.938 175.328 -0.150 0.000 1.023 35 H CA 0.406 56.243 56.048 -0.352 0.000 1.169 35 H CB -0.283 29.253 29.762 -0.377 0.000 1.454 35 H HN 0.816 nan 8.280 nan 0.000 0.556 36 A N 1.318 124.157 122.820 0.031 0.000 2.567 36 A HA -0.066 4.254 4.320 -0.001 0.000 0.240 36 A C 1.044 178.668 177.584 0.067 0.000 1.053 36 A CA 0.294 52.359 52.037 0.047 0.000 0.755 36 A CB 0.269 19.302 19.000 0.055 0.000 0.978 36 A HN 0.538 nan 8.150 nan 0.000 0.507 37 Q N 1.127 120.956 119.800 0.048 0.000 2.352 37 Q HA 0.211 4.551 4.340 -0.001 0.000 0.212 37 Q C -0.595 175.435 176.000 0.051 0.000 0.888 37 Q CA 0.262 56.101 55.803 0.060 0.000 0.934 37 Q CB 0.709 29.462 28.738 0.025 0.000 1.093 37 Q HN 0.557 nan 8.270 nan 0.000 0.523 38 V N 1.585 121.518 119.914 0.031 0.000 2.588 38 V HA 0.373 4.493 4.120 -0.001 0.000 0.304 38 V C -0.668 175.450 176.094 0.040 0.000 1.042 38 V CA -0.667 61.650 62.300 0.029 0.000 0.877 38 V CB 2.185 34.005 31.823 -0.005 0.000 0.996 38 V HN 0.145 nan 8.190 nan 0.000 0.425 39 L N 5.454 126.708 121.223 0.051 0.000 2.296 39 L HA 0.613 4.952 4.340 -0.001 0.000 0.286 39 L C -0.713 176.190 176.870 0.057 0.000 1.023 39 L CA -0.430 54.448 54.840 0.062 0.000 0.812 39 L CB 1.722 43.832 42.059 0.084 0.000 1.223 39 L HN 0.499 nan 8.230 nan 0.000 0.421 40 I N 4.788 125.393 120.570 0.059 0.000 2.330 40 I HA 0.336 4.506 4.170 -0.001 0.000 0.289 40 I C -0.353 175.782 176.117 0.030 0.000 1.001 40 I CA -0.391 60.939 61.300 0.050 0.000 1.193 40 I CB 1.421 39.463 38.000 0.070 0.000 1.345 40 I HN 0.365 nan 8.210 nan 0.000 0.461 41 L N 6.247 127.488 121.223 0.030 0.000 2.289 41 L HA 0.725 5.065 4.340 -0.001 0.000 0.285 41 L C 0.797 177.663 176.870 -0.007 0.000 1.049 41 L CA -0.270 54.576 54.840 0.009 0.000 0.804 41 L CB 1.211 43.309 42.059 0.064 0.000 1.195 41 L HN 0.907 nan 8.230 nan 0.000 0.428 45 R N -0.660 119.867 120.500 0.045 0.000 2.117 45 R HA -0.057 4.282 4.340 -0.001 0.000 0.243 45 R C 2.434 178.745 176.300 0.018 0.000 1.143 45 R CA 1.793 57.915 56.100 0.035 0.000 0.968 45 R CB -0.361 29.952 30.300 0.022 0.000 0.863 45 R HN 0.547 nan 8.270 nan 0.000 0.444 46 I N -0.383 120.186 120.570 -0.002 0.000 2.113 46 I HA -0.198 3.972 4.170 -0.001 0.000 0.238 46 I C 2.587 178.698 176.117 -0.011 0.000 1.070 46 I CA 1.641 62.924 61.300 -0.028 0.000 1.332 46 I CB -0.822 37.141 38.000 -0.062 0.000 1.044 46 I HN 0.314 nan 8.210 nan 0.000 0.402 47 G N 0.115 108.915 108.800 0.000 0.000 2.422 47 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 47 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 47 G C 1.651 176.571 174.900 0.033 0.000 1.146 47 G CA 1.381 46.487 45.100 0.010 0.000 0.769 47 G HN 0.305 nan 8.290 nan 0.000 0.547 48 T N 0.939 115.511 114.554 0.030 0.000 2.746 48 T HA -0.030 4.319 4.350 -0.001 0.000 0.267 48 T C 2.516 177.265 174.700 0.080 0.000 1.039 48 T CA 1.397 63.526 62.100 0.049 0.000 1.142 48 T CB -0.558 68.376 68.868 0.110 0.000 0.866 48 T HN 0.346 nan 8.240 nan 0.000 0.444 49 G N 1.181 110.008 108.800 0.045 0.000 2.440 49 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.218 49 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.218 49 G C 1.839 176.745 174.900 0.010 0.000 1.154 49 G CA 0.941 46.054 45.100 0.020 0.000 0.767 49 G HN 0.579 nan 8.290 nan 0.000 0.552 50 A N -0.019 122.808 122.820 0.010 0.000 1.902 50 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 50 A C 2.194 179.792 177.584 0.022 0.000 1.181 50 A CA 1.727 53.762 52.037 -0.003 0.000 0.623 50 A CB -0.747 18.248 19.000 -0.008 0.000 0.818 50 A HN 0.496 nan 8.150 nan 0.000 0.443 51 Y N 0.975 121.246 120.300 -0.048 0.000 2.097 51 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 51 Y C 1.994 177.872 175.900 -0.036 0.000 1.152 51 Y CA 2.213 60.286 58.100 -0.046 0.000 1.136 51 Y CB -0.122 38.287 38.460 -0.084 0.000 0.975 51 Y HN 0.350 nan 8.280 nan 0.000 0.498 52 D N -0.111 120.417 120.400 0.213 0.000 2.117 52 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 52 D C 2.022 178.312 176.300 -0.018 0.000 0.987 52 D CA 1.551 55.625 54.000 0.124 0.000 0.829 52 D CB -0.348 40.511 40.800 0.099 0.000 0.961 52 D HN 0.419 nan 8.370 nan 0.000 0.460 53 E N 0.589 120.758 120.200 -0.052 0.000 2.077 53 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 53 E C 2.155 178.662 176.600 -0.155 0.000 0.989 53 E CA 0.693 57.026 56.400 -0.111 0.000 0.800 53 E CB -0.343 29.294 29.700 -0.105 0.000 0.746 53 E HN 0.249 nan 8.360 nan 0.000 0.452 54 L N -0.112 121.038 121.223 -0.121 0.000 2.056 54 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 54 L C 2.829 179.619 176.870 -0.134 0.000 1.078 54 L CA 1.475 56.269 54.840 -0.077 0.000 0.749 54 L CB -0.414 41.628 42.059 -0.028 0.000 0.901 54 L HN 0.130 nan 8.230 nan 0.000 0.433 55 R N 0.342 120.735 120.500 -0.178 0.000 2.081 55 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 55 R C 2.343 178.570 176.300 -0.121 0.000 1.131 55 R CA 1.469 57.487 56.100 -0.136 0.000 0.960 55 R CB -0.252 29.993 30.300 -0.093 0.000 0.856 55 R HN 0.338 nan 8.270 nan 0.000 0.436 56 A N 0.977 123.712 122.820 -0.141 0.000 1.940 56 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 56 A C 2.128 179.572 177.584 -0.235 0.000 1.176 56 A CA 1.558 53.505 52.037 -0.149 0.000 0.631 56 A CB -0.357 18.562 19.000 -0.135 0.000 0.814 56 A HN 0.389 nan 8.150 nan 0.000 0.446 57 R N -2.578 117.664 120.500 -0.431 0.000 2.100 57 R HA 0.016 4.356 4.340 -0.001 0.000 0.220 57 R C 0.991 176.907 176.300 -0.640 0.000 1.091 57 R CA 1.444 57.100 56.100 -0.739 0.000 0.986 57 R CB -0.147 29.297 30.300 -1.425 0.000 0.888 57 R HN 0.662 nan 8.270 nan 0.000 0.444 58 Y N -0.976 119.292 120.300 -0.054 0.000 2.471 58 Y HA 0.380 4.930 4.550 -0.001 0.000 0.249 58 Y C 1.189 177.059 175.900 -0.050 0.000 1.116 58 Y CA -0.068 58.003 58.100 -0.049 0.000 1.240 58 Y CB 0.522 38.949 38.460 -0.055 0.000 1.251 58 Y HN 0.218 nan 8.280 nan 0.000 0.527 59 G N 1.434 110.250 108.800 0.026 0.000 2.562 59 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.250 59 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.250 59 G C -0.295 174.605 174.900 -0.001 0.000 1.269 59 G CA -0.551 44.554 45.100 0.009 0.000 0.919 59 G HN 0.187 nan 8.290 nan 0.000 0.574 60 K N 1.327 121.727 120.400 0.001 0.000 2.183 60 K HA 0.431 4.750 4.320 -0.001 0.000 0.272 60 K C 1.072 177.663 176.600 -0.015 0.000 1.113 60 K CA 0.474 56.753 56.287 -0.013 0.000 0.949 60 K CB -0.103 32.409 32.500 0.020 0.000 1.365 60 K HN 0.585 nan 8.250 nan 0.000 0.420 61 I N -2.203 118.342 120.570 -0.042 0.000 4.225 61 I HA 0.198 4.368 4.170 -0.001 0.000 0.327 61 I C -0.262 175.830 176.117 -0.042 0.000 1.422 61 I CA -0.445 60.840 61.300 -0.025 0.000 1.150 61 I CB 1.103 39.096 38.000 -0.013 0.000 1.192 61 I HN 0.000 nan 8.210 nan 0.000 0.440 62 S N 2.064 117.702 115.700 -0.103 0.000 2.532 62 S HA 0.751 5.220 4.470 -0.001 0.000 0.301 62 S C -0.965 173.657 174.600 0.036 0.000 1.083 62 S CA -0.521 57.619 58.200 -0.099 0.000 1.025 62 S CB 2.652 65.656 63.200 -0.326 0.000 1.056 62 S HN 0.293 nan 8.310 nan 0.000 0.494 63 L N 2.251 123.525 121.223 0.086 0.000 2.349 63 L HA 0.796 5.136 4.340 -0.001 0.000 0.278 63 L C 0.040 176.990 176.870 0.134 0.000 0.996 63 L CA -0.053 54.867 54.840 0.134 0.000 0.825 63 L CB 0.984 43.094 42.059 0.085 0.000 1.243 63 L HN 0.726 nan 8.230 nan 0.000 0.412 64 G N 5.539 114.425 108.800 0.143 0.000 2.389 64 G HA2 0.606 4.566 3.960 -0.001 0.000 0.317 64 G HA3 0.606 4.566 3.960 -0.001 0.000 0.317 64 G C -0.929 173.962 174.900 -0.015 0.000 1.137 64 G CA -0.465 44.664 45.100 0.048 0.000 0.870 64 G HN 0.461 nan 8.290 nan 0.000 0.496 65 I N 1.244 121.784 120.570 -0.049 0.000 2.418 65 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 65 I C -0.607 175.431 176.117 -0.130 0.000 1.008 65 I CA -1.131 60.103 61.300 -0.110 0.000 1.104 65 I CB 1.525 39.398 38.000 -0.210 0.000 1.264 65 I HN 0.490 nan 8.210 nan 0.000 0.438 66 E N 4.866 124.999 120.200 -0.112 0.000 2.256 66 E HA 0.356 4.706 4.350 -0.001 0.000 0.268 66 E C 0.174 176.724 176.600 -0.083 0.000 0.877 66 E CA -0.539 55.822 56.400 -0.066 0.000 0.757 66 E CB 1.787 31.494 29.700 0.012 0.000 1.183 66 E HN 0.492 nan 8.360 nan 0.000 0.418 67 I N 3.519 124.042 120.570 -0.077 0.000 2.179 67 I HA -0.058 4.111 4.170 -0.001 0.000 0.242 67 I C 0.448 176.538 176.117 -0.044 0.000 1.088 67 I CA 1.140 62.394 61.300 -0.076 0.000 1.357 67 I CB 0.132 38.098 38.000 -0.056 0.000 1.051 67 I HN 0.447 nan 8.210 nan 0.000 0.409 68 R N 1.287 121.773 120.500 -0.024 0.000 2.316 68 R HA 0.049 4.389 4.340 -0.001 0.000 0.314 68 R C 1.071 177.363 176.300 -0.014 0.000 1.069 68 R CA -0.039 56.051 56.100 -0.017 0.000 0.959 68 R CB 0.697 30.988 30.300 -0.014 0.000 0.987 68 R HN 0.180 nan 8.270 nan 0.000 0.446 69 E N 3.692 123.883 120.200 -0.014 0.000 2.077 69 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 69 E C 1.453 178.046 176.600 -0.012 0.000 0.989 69 E CA 1.913 58.307 56.400 -0.010 0.000 0.800 69 E CB 0.189 29.884 29.700 -0.008 0.000 0.746 69 E HN 0.644 nan 8.360 nan 0.000 0.452 70 E N 0.827 121.016 120.200 -0.020 0.000 2.038 70 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 70 E C 2.146 178.718 176.600 -0.046 0.000 1.000 70 E CA 1.480 57.862 56.400 -0.030 0.000 0.803 70 E CB -0.963 28.718 29.700 -0.032 0.000 0.750 70 E HN 0.306 nan 8.360 nan 0.000 0.448 71 A N 2.119 124.910 122.820 -0.048 0.000 1.908 71 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 71 A C 2.558 180.116 177.584 -0.042 0.000 1.181 71 A CA 2.650 54.636 52.037 -0.084 0.000 0.627 71 A CB -0.810 18.162 19.000 -0.045 0.000 0.818 71 A HN 0.422 nan 8.150 nan 0.000 0.445 72 A N -0.825 122.014 122.820 0.032 0.000 1.877 72 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 72 A C 2.163 179.772 177.584 0.043 0.000 1.186 72 A CA 2.134 54.216 52.037 0.076 0.000 0.620 72 A CB -0.572 18.448 19.000 0.034 0.000 0.822 72 A HN 0.573 nan 8.150 nan 0.000 0.443 73 Q N -0.113 119.689 119.800 0.003 0.000 2.061 73 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 73 Q C 2.152 178.137 176.000 -0.025 0.000 0.984 73 Q CA 2.574 58.371 55.803 -0.009 0.000 0.846 73 Q CB -0.506 28.223 28.738 -0.016 0.000 0.902 73 Q HN 0.737 nan 8.270 nan 0.000 0.421 74 Q N -1.383 118.378 119.800 -0.065 0.000 2.084 74 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 74 Q C 1.982 177.914 176.000 -0.113 0.000 0.978 74 Q CA 1.572 57.309 55.803 -0.110 0.000 0.844 74 Q CB -0.152 28.480 28.738 -0.176 0.000 0.898 74 Q HN 0.602 nan 8.270 nan 0.000 0.426 75 H N 0.049 119.073 119.070 -0.078 0.000 2.352 75 H HA -0.071 4.485 4.556 -0.001 0.000 0.299 75 H C 2.141 177.403 175.328 -0.110 0.000 1.097 75 H CA 1.564 57.541 56.048 -0.119 0.000 1.311 75 H CB 0.081 29.746 29.762 -0.162 0.000 1.377 75 H HN 0.261 nan 8.280 nan 0.000 0.504 76 R N 0.341 120.871 120.500 0.049 0.000 2.081 76 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 76 R C 2.612 178.915 176.300 0.005 0.000 1.131 76 R CA 1.543 57.652 56.100 0.015 0.000 0.960 76 R CB -0.122 30.186 30.300 0.013 0.000 0.856 76 R HN 0.344 nan 8.270 nan 0.000 0.436 77 S N 0.464 116.162 115.700 -0.004 0.000 2.423 77 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 77 S C 1.425 176.021 174.600 -0.008 0.000 1.014 77 S CA 0.880 59.075 58.200 -0.009 0.000 0.965 77 S CB 0.020 63.209 63.200 -0.019 0.000 0.785 77 S HN 0.333 nan 8.310 nan 0.000 0.495 78 E N 0.835 121.029 120.200 -0.009 0.000 2.476 78 E HA 0.283 4.633 4.350 -0.001 0.000 0.191 78 E C 1.024 177.629 176.600 0.009 0.000 1.064 78 E CA 0.170 56.569 56.400 -0.003 0.000 0.866 78 E CB -0.155 29.541 29.700 -0.008 0.000 0.952 78 E HN 0.735 nan 8.360 nan 0.000 0.492 79 G N 1.917 110.722 108.800 0.008 0.000 2.132 79 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.234 79 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.234 79 G C 0.012 174.925 174.900 0.021 0.000 0.989 79 G CA -0.230 44.883 45.100 0.021 0.000 0.676 79 G HN 0.138 nan 8.290 nan 0.000 0.522 80 R N -0.374 120.097 120.500 -0.047 0.000 2.540 80 R HA 0.442 4.781 4.340 -0.001 0.000 0.287 80 R C -0.292 175.947 176.300 -0.101 0.000 0.980 80 R CA -0.934 55.050 56.100 -0.193 0.000 0.966 80 R CB 0.721 30.627 30.300 -0.658 0.000 1.106 80 R HN 0.099 nan 8.270 nan 0.000 0.480 81 N N 1.957 120.680 118.700 0.039 0.000 2.508 81 N HA 0.123 4.862 4.740 -0.001 0.000 0.253 81 N C -1.506 174.025 175.510 0.035 0.000 1.145 81 N CA -0.044 53.061 53.050 0.090 0.000 0.973 81 N CB 0.486 39.084 38.487 0.185 0.000 1.305 81 N HN 0.250 nan 8.380 nan 0.000 0.506 82 V N 4.605 124.497 119.914 -0.036 0.000 2.709 82 V HA 0.525 4.644 4.120 -0.001 0.000 0.308 82 V C 0.153 176.243 176.094 -0.006 0.000 1.062 82 V CA -0.938 61.327 62.300 -0.060 0.000 0.901 82 V CB 1.502 33.234 31.823 -0.152 0.000 1.003 82 V HN 0.490 nan 8.190 nan 0.000 0.425 83 I N 1.337 121.910 120.570 0.005 0.000 2.957 83 I HA 0.903 5.073 4.170 -0.001 0.000 0.310 83 I C 0.194 176.315 176.117 0.007 0.000 1.063 83 I CA -0.598 60.715 61.300 0.020 0.000 1.033 83 I CB 2.473 40.499 38.000 0.043 0.000 1.230 83 I HN 0.621 nan 8.210 nan 0.000 0.447 84 S N 2.219 117.926 115.700 0.011 0.000 2.610 84 S HA 0.939 5.408 4.470 -0.001 0.000 0.273 84 S C -0.039 174.552 174.600 -0.015 0.000 1.274 84 S CA 0.131 58.321 58.200 -0.017 0.000 1.023 84 S CB 1.066 64.260 63.200 -0.009 0.000 0.962 84 S HN 1.562 nan 8.310 nan 0.000 0.523 85 G N 0.450 109.168 108.800 -0.136 0.000 2.325 85 G HA2 0.350 4.310 3.960 -0.001 0.000 0.297 85 G HA3 0.350 4.310 3.960 -0.001 0.000 0.297 85 G C -2.278 172.329 174.900 -0.487 0.000 1.448 85 G CA -0.782 44.170 45.100 -0.247 0.000 0.838 85 G HN 0.743 nan 8.290 nan 0.000 0.579 86 D N 0.358 120.467 120.400 -0.483 0.000 2.454 86 D HA 0.573 5.213 4.640 -0.001 0.000 0.225 86 D C 1.227 177.226 176.300 -0.502 0.000 1.081 86 D CA 0.223 54.009 54.000 -0.358 0.000 0.864 86 D CB 1.262 41.989 40.800 -0.121 0.000 1.040 86 D HN 0.644 nan 8.370 nan 0.000 0.517 87 A N 2.745 125.250 122.820 -0.525 0.000 2.178 87 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 87 A C 1.862 179.622 177.584 0.293 0.000 1.157 87 A CA 1.726 53.609 52.037 -0.256 0.000 0.689 87 A CB -0.537 18.403 19.000 -0.101 0.000 0.787 87 A HN 0.610 nan 8.150 nan 0.000 0.465 88 T N -3.141 111.493 114.554 0.134 0.000 3.100 88 T HA 0.055 4.404 4.350 -0.001 0.000 0.253 88 T C 0.320 175.145 174.700 0.208 0.000 1.118 88 T CA 0.475 62.681 62.100 0.177 0.000 1.058 88 T CB -0.166 68.759 68.868 0.095 0.000 0.953 88 T HN 0.246 nan 8.240 nan 0.000 0.515 89 D N 2.106 122.640 120.400 0.224 0.000 2.317 89 D HA 0.328 4.967 4.640 -0.001 0.000 0.234 89 D C -1.797 174.710 176.300 0.345 0.000 1.112 89 D CA -2.694 51.433 54.000 0.212 0.000 0.840 89 D CB 2.031 42.912 40.800 0.135 0.000 1.078 89 D HN -0.073 nan 8.370 nan 0.000 0.486 90 P HA -0.133 nan 4.420 nan 0.000 0.217 90 P C 0.477 177.924 177.300 0.245 0.000 1.151 90 P CA 1.164 64.427 63.100 0.271 0.000 0.849 90 P CB 0.340 32.130 31.700 0.150 0.000 0.787 91 D N -2.144 118.362 120.400 0.177 0.000 2.178 91 D HA -0.168 4.472 4.640 -0.001 0.000 0.201 91 D C 1.520 177.886 176.300 0.110 0.000 0.980 91 D CA 0.731 54.803 54.000 0.120 0.000 0.842 91 D CB -0.611 40.243 40.800 0.089 0.000 0.948 91 D HN 0.123 nan 8.370 nan 0.000 0.472 92 F N -0.330 119.611 119.950 -0.016 0.000 2.060 92 F HA -0.123 4.403 4.527 -0.001 0.000 0.295 92 F C 1.456 177.139 175.800 -0.194 0.000 1.120 92 F CA 1.330 59.228 58.000 -0.170 0.000 1.205 92 F CB -0.550 38.252 39.000 -0.331 0.000 0.986 92 F HN 0.008 nan 8.300 nan 0.000 0.470 93 W N 1.091 122.383 121.300 -0.013 0.000 2.374 93 W HA -0.091 4.569 4.660 -0.000 0.000 0.288 93 W C 2.291 178.726 176.519 -0.140 0.000 1.218 93 W CA 1.377 58.648 57.345 -0.122 0.000 1.245 93 W CB -0.672 28.816 29.460 0.046 0.000 1.126 93 W HN 0.089 nan 8.180 nan 0.000 0.545 94 E N -0.054 120.215 120.200 0.116 0.000 2.338 94 E HA -0.137 4.213 4.350 -0.001 0.000 0.197 94 E C 1.828 178.408 176.600 -0.034 0.000 1.007 94 E CA 0.764 57.193 56.400 0.048 0.000 0.849 94 E CB -0.175 29.558 29.700 0.056 0.000 0.774 94 E HN 0.341 nan 8.360 nan 0.000 0.506 95 R N 0.042 120.466 120.500 -0.126 0.000 2.300 95 R HA 0.211 4.550 4.340 -0.001 0.000 0.199 95 R C 0.444 176.617 176.300 -0.212 0.000 0.920 95 R CA -0.093 55.911 56.100 -0.160 0.000 1.046 95 R CB 0.449 30.642 30.300 -0.178 0.000 0.984 95 R HN 0.087 nan 8.270 nan 0.000 0.493 96 I N 2.297 122.711 120.570 -0.261 0.000 2.471 96 I HA -0.011 4.159 4.170 -0.001 0.000 0.286 96 I C -0.137 175.926 176.117 -0.089 0.000 1.079 96 I CA -0.482 60.677 61.300 -0.236 0.000 1.398 96 I CB 0.728 38.550 38.000 -0.297 0.000 1.403 96 I HN -0.079 nan 8.210 nan 0.000 0.530 97 L N 7.278 128.456 121.223 -0.074 0.000 2.456 97 L HA 0.001 4.341 4.340 -0.001 0.000 0.272 97 L C -0.141 176.724 176.870 -0.008 0.000 1.189 97 L CA 0.651 55.471 54.840 -0.033 0.000 0.846 97 L CB 0.162 42.205 42.059 -0.028 0.000 1.111 97 L HN 0.505 nan 8.230 nan 0.000 0.475 98 D N 0.259 120.655 120.400 -0.007 0.000 2.736 98 D HA 0.181 4.821 4.640 -0.001 0.000 0.293 98 D C 0.842 177.117 176.300 -0.041 0.000 1.241 98 D CA -0.149 53.852 54.000 0.001 0.000 0.965 98 D CB 0.287 41.091 40.800 0.006 0.000 0.992 98 D HN 0.514 nan 8.370 nan 0.000 0.510 99 T N -1.370 113.150 114.554 -0.056 0.000 3.067 99 T HA 0.228 4.578 4.350 -0.001 0.000 0.261 99 T C 1.847 176.297 174.700 -0.417 0.000 1.110 99 T CA 0.271 62.274 62.100 -0.161 0.000 1.113 99 T CB 0.173 69.022 68.868 -0.032 0.000 0.917 99 T HN 0.504 nan 8.240 nan 0.000 0.499 100 G N 0.894 109.535 108.800 -0.265 0.000 2.176 100 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.232 100 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.232 100 G C 0.475 175.251 174.900 -0.206 0.000 0.986 100 G CA 0.311 45.267 45.100 -0.240 0.000 0.643 100 G HN 0.636 nan 8.290 nan 0.000 0.522 101 H N -0.694 118.378 119.070 0.003 0.000 2.525 101 H HA 0.364 4.919 4.556 -0.001 0.000 0.275 101 H C 1.406 176.766 175.328 0.054 0.000 0.984 101 H CA 0.578 56.631 56.048 0.008 0.000 1.264 101 H CB 0.563 30.297 29.762 -0.047 0.000 1.432 101 H HN 0.309 nan 8.280 nan 0.000 0.549 102 V N 2.148 122.184 119.914 0.204 0.000 2.479 102 V HA -0.032 4.087 4.120 -0.001 0.000 0.281 102 V C 0.772 177.017 176.094 0.252 0.000 1.031 102 V CA 0.702 63.132 62.300 0.216 0.000 1.038 102 V CB 1.265 33.225 31.823 0.228 0.000 0.981 102 V HN 0.412 nan 8.190 nan 0.000 0.478 103 K N 3.760 124.268 120.400 0.181 0.000 2.391 103 K HA 0.355 4.674 4.320 -0.001 0.000 0.197 103 K C -0.377 176.334 176.600 0.185 0.000 1.087 103 K CA -0.071 56.299 56.287 0.138 0.000 1.012 103 K CB 0.761 33.292 32.500 0.052 0.000 0.925 103 K HN 0.442 nan 8.250 nan 0.000 0.547 104 L N 0.509 121.848 121.223 0.194 0.000 2.455 104 L HA 0.410 4.749 4.340 -0.001 0.000 0.264 104 L C -1.738 175.209 176.870 0.128 0.000 0.968 104 L CA -0.802 54.141 54.840 0.171 0.000 0.827 104 L CB 2.310 44.414 42.059 0.075 0.000 1.317 104 L HN -0.309 nan 8.230 nan 0.000 0.407 105 V N 5.567 125.545 119.914 0.107 0.000 2.487 105 V HA 0.518 4.638 4.120 -0.001 0.000 0.298 105 V C -0.326 175.800 176.094 0.054 0.000 1.028 105 V CA -0.540 61.773 62.300 0.020 0.000 0.860 105 V CB 1.724 33.469 31.823 -0.131 0.000 0.991 105 V HN 0.614 nan 8.190 nan 0.000 0.427 106 L N 5.647 126.899 121.223 0.049 0.000 2.295 106 L HA 0.565 4.905 4.340 -0.001 0.000 0.285 106 L C -0.604 176.293 176.870 0.045 0.000 1.035 106 L CA -0.534 54.336 54.840 0.049 0.000 0.806 106 L CB 1.540 43.619 42.059 0.034 0.000 1.214 106 L HN 0.425 nan 8.230 nan 0.000 0.426 107 L N 3.858 125.109 121.223 0.045 0.000 2.272 107 L HA 0.603 4.942 4.340 -0.001 0.000 0.284 107 L C 0.304 177.183 176.870 0.014 0.000 1.045 107 L CA -0.103 54.759 54.840 0.036 0.000 0.842 107 L CB 1.016 43.097 42.059 0.038 0.000 1.224 107 L HN 0.727 nan 8.230 nan 0.000 0.430 111 H N 0.925 119.935 119.070 -0.099 0.000 2.533 111 H HA 0.338 4.893 4.556 -0.001 0.000 0.343 111 H C 0.418 175.650 175.328 -0.160 0.000 1.160 111 H CA 0.138 56.038 56.048 -0.248 0.000 1.218 111 H CB 0.810 30.327 29.762 -0.407 0.000 1.566 111 H HN 0.062 nan 8.280 nan 0.000 0.522 112 H N 2.246 121.423 119.070 0.179 0.000 2.770 112 H HA -0.162 4.394 4.556 -0.001 0.000 0.309 112 H C 0.147 175.521 175.328 0.078 0.000 1.206 112 H CA 0.703 56.816 56.048 0.109 0.000 1.147 112 H CB -1.310 28.505 29.762 0.088 0.000 1.422 112 H HN 0.660 nan 8.280 nan 0.000 0.420 113 Q N -3.328 116.551 119.800 0.132 0.000 2.406 113 Q HA -0.212 4.127 4.340 -0.001 0.000 0.236 113 Q C 1.705 177.755 176.000 0.083 0.000 0.799 113 Q CA 1.415 57.275 55.803 0.094 0.000 1.286 113 Q CB -2.123 26.670 28.738 0.092 0.000 1.615 113 Q HN 0.782 nan 8.270 nan 0.000 0.621 114 G N 1.279 110.133 108.800 0.090 0.000 2.459 114 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.217 114 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.217 114 G C 1.260 176.192 174.900 0.053 0.000 1.183 114 G CA 1.093 46.237 45.100 0.075 0.000 0.776 114 G HN 0.401 nan 8.290 nan 0.000 0.552 115 N N 0.294 119.013 118.700 0.032 0.000 2.061 115 N HA -0.128 4.611 4.740 -0.001 0.000 0.193 115 N C 2.213 177.742 175.510 0.030 0.000 1.030 115 N CA 1.380 54.446 53.050 0.026 0.000 0.856 115 N CB -0.557 37.936 38.487 0.010 0.000 1.023 115 N HN 0.516 nan 8.380 nan 0.000 0.424 116 Q N -0.103 119.715 119.800 0.031 0.000 2.084 116 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 116 Q C 1.415 177.431 176.000 0.026 0.000 0.978 116 Q CA 1.557 57.376 55.803 0.026 0.000 0.844 116 Q CB 0.059 28.816 28.738 0.031 0.000 0.898 116 Q HN 0.382 nan 8.270 nan 0.000 0.426 117 T N 0.266 114.844 114.554 0.041 0.000 2.812 117 T HA -0.046 4.303 4.350 -0.001 0.000 0.264 117 T C 1.789 176.520 174.700 0.052 0.000 1.042 117 T CA 1.014 63.142 62.100 0.047 0.000 1.140 117 T CB -0.300 68.606 68.868 0.063 0.000 0.870 117 T HN 0.399 nan 8.240 nan 0.000 0.445 118 A N 1.608 124.472 122.820 0.074 0.000 1.908 118 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 118 A C 2.250 179.821 177.584 -0.021 0.000 1.181 118 A CA 1.349 53.450 52.037 0.107 0.000 0.627 118 A CB -0.888 18.209 19.000 0.162 0.000 0.818 118 A HN 0.392 nan 8.150 nan 0.000 0.445 119 L N 0.252 121.463 121.223 -0.020 0.000 2.012 119 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 119 L C 2.181 178.996 176.870 -0.091 0.000 1.073 119 L CA 2.539 57.344 54.840 -0.058 0.000 0.748 119 L CB -0.815 41.234 42.059 -0.017 0.000 0.891 119 L HN 0.547 nan 8.230 nan 0.000 0.431 120 E N -0.969 119.197 120.200 -0.057 0.000 2.070 120 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 120 E C 2.139 178.672 176.600 -0.112 0.000 1.004 120 E CA 1.533 57.898 56.400 -0.058 0.000 0.805 120 E CB -0.161 29.526 29.700 -0.021 0.000 0.744 120 E HN 0.576 nan 8.360 nan 0.000 0.451 121 Q N 0.275 119.983 119.800 -0.154 0.000 2.084 121 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 121 Q C 2.352 178.037 176.000 -0.524 0.000 0.978 121 Q CA 0.778 56.416 55.803 -0.276 0.000 0.844 121 Q CB -0.487 28.102 28.738 -0.248 0.000 0.898 121 Q HN 0.225 nan 8.270 nan 0.000 0.426 122 L N 1.340 122.163 121.223 -0.665 0.000 2.042 122 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 122 L C 2.096 178.787 176.870 -0.298 0.000 1.076 122 L CA 1.875 56.296 54.840 -0.698 0.000 0.749 122 L CB -0.502 41.225 42.059 -0.554 0.000 0.893 122 L HN 0.242 nan 8.230 nan 0.000 0.432 123 Q N -1.363 118.329 119.800 -0.179 0.000 2.311 123 Q HA -0.085 4.255 4.340 -0.001 0.000 0.203 123 Q C 2.080 178.036 176.000 -0.074 0.000 0.954 123 Q CA 0.634 56.389 55.803 -0.079 0.000 0.885 123 Q CB 0.002 28.710 28.738 -0.050 0.000 0.963 123 Q HN 0.491 nan 8.270 nan 0.000 0.471 124 R N 0.162 120.602 120.500 -0.100 0.000 2.280 124 R HA 0.040 4.380 4.340 -0.001 0.000 0.207 124 R C 1.387 177.653 176.300 -0.056 0.000 1.043 124 R CA 0.484 56.545 56.100 -0.066 0.000 1.006 124 R CB 0.206 30.473 30.300 -0.056 0.000 0.885 124 R HN 0.049 nan 8.270 nan 0.000 0.467 125 R N 0.365 120.816 120.500 -0.082 0.000 2.427 125 R HA 0.110 4.450 4.340 -0.001 0.000 0.262 125 R C -0.232 176.065 176.300 -0.005 0.000 0.943 125 R CA -0.105 55.971 56.100 -0.040 0.000 1.081 125 R CB 0.036 30.304 30.300 -0.052 0.000 1.166 125 R HN 0.202 nan 8.270 nan 0.000 0.534 126 N N 0.589 119.283 118.700 -0.010 0.000 2.721 126 N HA -0.268 4.471 4.740 -0.001 0.000 0.249 126 N C -0.566 174.959 175.510 0.026 0.000 1.072 126 N CA 0.517 53.566 53.050 -0.002 0.000 0.710 126 N CB -1.469 37.010 38.487 -0.013 0.000 0.993 126 N HN 0.401 nan 8.380 nan 0.000 0.547 127 Y N 0.740 120.992 120.300 -0.079 0.000 2.717 127 Y HA -0.061 4.488 4.550 -0.001 0.000 0.330 127 Y C 1.181 177.054 175.900 -0.045 0.000 1.217 127 Y CA 0.395 58.459 58.100 -0.060 0.000 1.506 127 Y CB 0.637 39.044 38.460 -0.087 0.000 1.268 127 Y HN 0.011 nan 8.280 nan 0.000 0.561 128 K N 4.592 124.597 120.400 -0.658 0.000 2.354 128 K HA 0.183 4.503 4.320 -0.001 0.000 0.194 128 K C 0.861 177.051 176.600 -0.683 0.000 1.038 128 K CA 0.585 56.557 56.287 -0.525 0.000 1.052 128 K CB 0.506 32.840 32.500 -0.276 0.000 0.861 128 K HN 0.887 nan 8.250 nan 0.000 0.535 129 G N 0.888 108.906 108.800 -1.303 0.000 2.504 129 G HA2 0.148 4.107 3.960 -0.001 0.000 0.257 129 G HA3 0.148 4.107 3.960 -0.001 0.000 0.257 129 G C -0.385 174.344 174.900 -0.285 0.000 1.451 129 G CA -0.371 44.333 45.100 -0.660 0.000 1.059 129 G HN 0.055 nan 8.290 nan 0.000 0.550 130 Q N -1.112 118.718 119.800 0.051 0.000 2.221 130 Q HA 0.598 4.937 4.340 -0.001 0.000 0.242 130 Q C -0.764 175.389 176.000 0.256 0.000 0.940 130 Q CA -0.075 55.799 55.803 0.118 0.000 0.896 130 Q CB 2.008 30.791 28.738 0.075 0.000 1.226 130 Q HN 0.337 nan 8.270 nan 0.000 0.463 131 I N 0.753 121.430 120.570 0.178 0.000 2.607 131 I HA 0.629 4.799 4.170 -0.001 0.000 0.290 131 I C -1.101 175.087 176.117 0.117 0.000 1.129 131 I CA -0.777 60.618 61.300 0.159 0.000 1.042 131 I CB 2.107 40.195 38.000 0.147 0.000 1.242 131 I HN 0.578 nan 8.210 nan 0.000 0.421 132 A N 4.320 127.212 122.820 0.121 0.000 2.435 132 A HA 0.999 5.319 4.320 -0.001 0.000 0.304 132 A C -1.097 176.568 177.584 0.135 0.000 1.064 132 A CA -0.541 51.590 52.037 0.157 0.000 0.727 132 A CB 1.928 21.070 19.000 0.236 0.000 1.284 132 A HN 0.851 nan 8.150 nan 0.000 0.415 133 A N 0.813 123.725 122.820 0.153 0.000 2.454 133 A HA 0.818 5.137 4.320 -0.001 0.000 0.302 133 A C -1.140 176.535 177.584 0.151 0.000 1.079 133 A CA -0.412 51.689 52.037 0.107 0.000 0.731 133 A CB 1.105 20.138 19.000 0.055 0.000 1.299 133 A HN 1.403 nan 8.150 nan 0.000 0.413 134 I N 0.857 121.470 120.570 0.071 0.000 2.465 134 I HA 0.724 4.893 4.170 -0.001 0.000 0.291 134 I C -0.058 176.034 176.117 -0.042 0.000 1.014 134 I CA -0.318 61.007 61.300 0.041 0.000 1.093 134 I CB 1.620 39.612 38.000 -0.014 0.000 1.267 134 I HN 0.882 nan 8.210 nan 0.000 0.431 135 A N 5.368 128.157 122.820 -0.052 0.000 2.413 135 A HA 0.427 4.747 4.320 -0.001 0.000 0.307 135 A C 0.442 177.926 177.584 -0.167 0.000 1.087 135 A CA -0.545 51.436 52.037 -0.094 0.000 0.750 135 A CB 1.617 20.604 19.000 -0.022 0.000 1.296 135 A HN 0.838 nan 8.150 nan 0.000 0.423 136 E N -0.251 119.785 120.200 -0.274 0.000 2.112 136 E HA -0.040 4.309 4.350 -0.001 0.000 0.190 136 E C -0.807 175.551 176.600 -0.404 0.000 0.979 136 E CA 1.061 57.191 56.400 -0.449 0.000 0.814 136 E CB 0.037 29.293 29.700 -0.740 0.000 0.762 136 E HN 0.641 nan 8.360 nan 0.000 0.460 137 Y N -1.197 119.143 120.300 0.067 0.000 2.409 137 Y HA 0.274 4.823 4.550 -0.001 0.000 0.343 137 Y C -1.909 174.021 175.900 0.050 0.000 0.973 137 Y CA -2.849 55.295 58.100 0.073 0.000 1.064 137 Y CB 1.459 39.953 38.460 0.056 0.000 1.207 137 Y HN -0.083 nan 8.280 nan 0.000 0.452 138 P HA -0.183 nan 4.420 nan 0.000 0.218 138 P C 0.845 178.204 177.300 0.098 0.000 1.146 138 P CA 1.853 65.027 63.100 0.124 0.000 0.813 138 P CB 0.276 32.039 31.700 0.106 0.000 0.778 139 D N -0.921 119.549 120.400 0.117 0.000 2.363 139 D HA -0.136 4.503 4.640 -0.001 0.000 0.220 139 D C 1.400 177.741 176.300 0.068 0.000 0.994 139 D CA 0.816 54.858 54.000 0.069 0.000 0.890 139 D CB -0.767 40.054 40.800 0.036 0.000 0.906 139 D HN 0.255 nan 8.370 nan 0.000 0.530 140 Q N -0.299 119.559 119.800 0.097 0.000 2.392 140 Q HA 0.241 4.581 4.340 -0.001 0.000 0.203 140 Q C 2.104 178.127 176.000 0.038 0.000 0.917 140 Q CA -0.019 55.828 55.803 0.073 0.000 0.939 140 Q CB 0.421 29.217 28.738 0.097 0.000 1.063 140 Q HN 0.310 nan 8.270 nan 0.000 0.516 141 L N 0.314 121.554 121.223 0.029 0.000 2.109 141 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 141 L C 2.347 179.210 176.870 -0.011 0.000 1.086 141 L CA 1.053 55.893 54.840 -0.001 0.000 0.760 141 L CB -0.253 41.797 42.059 -0.015 0.000 0.910 141 L HN 0.289 nan 8.230 nan 0.000 0.437 142 E N 0.592 120.791 120.200 -0.002 0.000 2.058 142 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 142 E C 2.173 178.771 176.600 -0.004 0.000 0.997 142 E CA 1.348 57.744 56.400 -0.006 0.000 0.801 142 E CB -0.172 29.528 29.700 -0.001 0.000 0.746 142 E HN 0.449 nan 8.360 nan 0.000 0.450 143 G N 0.886 109.689 108.800 0.005 0.000 2.422 143 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 143 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 143 G C 1.559 176.460 174.900 0.003 0.000 1.146 143 G CA 0.715 45.819 45.100 0.007 0.000 0.769 143 G HN 0.187 nan 8.290 nan 0.000 0.547 144 L N -0.133 121.091 121.223 0.002 0.000 2.017 144 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 144 L C 2.914 179.778 176.870 -0.010 0.000 1.073 144 L CA 0.634 55.474 54.840 -0.001 0.000 0.745 144 L CB -0.390 41.668 42.059 -0.001 0.000 0.894 144 L HN 0.169 nan 8.230 nan 0.000 0.432 145 L N -0.528 120.683 121.223 -0.021 0.000 2.083 145 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 145 L C 2.407 179.267 176.870 -0.017 0.000 1.083 145 L CA 1.323 56.147 54.840 -0.026 0.000 0.752 145 L CB -0.532 41.504 42.059 -0.038 0.000 0.899 145 L HN 0.332 nan 8.230 nan 0.000 0.433 146 E N -0.506 119.687 120.200 -0.012 0.000 2.338 146 E HA -0.111 4.238 4.350 -0.001 0.000 0.197 146 E C 1.767 178.363 176.600 -0.007 0.000 1.007 146 E CA 0.754 57.149 56.400 -0.009 0.000 0.849 146 E CB 0.092 29.788 29.700 -0.006 0.000 0.774 146 E HN 0.335 nan 8.360 nan 0.000 0.506 147 S N -0.709 114.988 115.700 -0.005 0.000 2.605 147 S HA 0.162 4.632 4.470 -0.001 0.000 0.217 147 S C 1.165 175.762 174.600 -0.004 0.000 0.958 147 S CA 0.456 58.653 58.200 -0.005 0.000 0.919 147 S CB 0.875 64.074 63.200 -0.002 0.000 0.780 147 S HN 0.490 nan 8.310 nan 0.000 0.507 148 G N 1.484 110.281 108.800 -0.006 0.000 2.175 148 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 148 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 148 G C 0.288 175.189 174.900 0.003 0.000 0.982 148 G CA -0.013 45.084 45.100 -0.005 0.000 0.641 148 G HN 0.964 nan 8.290 nan 0.000 0.527 149 V N -1.429 118.488 119.914 0.005 0.000 2.872 149 V HA 0.406 4.525 4.120 -0.001 0.000 0.307 149 V C 1.205 177.301 176.094 0.003 0.000 1.072 149 V CA 0.900 63.210 62.300 0.016 0.000 1.148 149 V CB 1.076 32.910 31.823 0.018 0.000 0.954 149 V HN 0.179 nan 8.190 nan 0.000 0.490 150 D N 3.155 123.568 120.400 0.021 0.000 2.234 150 D HA 0.256 4.895 4.640 -0.001 0.000 0.205 150 D C 0.693 176.984 176.300 -0.015 0.000 0.962 150 D CA 1.761 55.767 54.000 0.011 0.000 0.855 150 D CB 0.724 41.545 40.800 0.036 0.000 0.951 150 D HN 0.992 nan 8.370 nan 0.000 0.500 151 A N 0.020 122.827 122.820 -0.023 0.000 2.555 151 A HA 0.642 4.961 4.320 -0.001 0.000 0.297 151 A C -1.611 175.850 177.584 -0.204 0.000 1.060 151 A CA -0.406 51.531 52.037 -0.166 0.000 0.710 151 A CB 1.818 20.780 19.000 -0.063 0.000 1.282 151 A HN 0.041 nan 8.150 nan 0.000 0.399 152 A N 1.315 123.865 122.820 -0.449 0.000 2.393 152 A HA 0.923 5.243 4.320 -0.001 0.000 0.306 152 A C -1.223 176.083 177.584 -0.464 0.000 1.050 152 A CA -0.388 51.495 52.037 -0.256 0.000 0.724 152 A CB 0.674 19.602 19.000 -0.121 0.000 1.248 152 A HN 0.993 nan 8.150 nan 0.000 0.424 153 F N 0.955 120.897 119.950 -0.013 0.000 2.620 153 F HA 0.480 5.007 4.527 -0.001 0.000 0.320 153 F C 0.432 176.211 175.800 -0.034 0.000 1.069 153 F CA -0.806 57.184 58.000 -0.016 0.000 0.953 153 F CB 1.895 40.883 39.000 -0.020 0.000 1.322 153 F HN 0.624 nan 8.300 nan 0.000 0.479 154 N N 1.640 120.437 118.700 0.163 0.000 2.479 154 N HA 0.277 5.016 4.740 -0.001 0.000 0.285 154 N C 0.929 176.420 175.510 -0.031 0.000 1.075 154 N CA -0.159 52.927 53.050 0.060 0.000 0.967 154 N CB 1.165 39.706 38.487 0.090 0.000 1.137 154 N HN 0.707 nan 8.380 nan 0.000 0.472 155 I N 3.028 123.475 120.570 -0.205 0.000 2.151 155 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 155 I C 1.239 177.089 176.117 -0.444 0.000 1.080 155 I CA 1.631 62.669 61.300 -0.436 0.000 1.339 155 I CB -0.273 37.243 38.000 -0.807 0.000 1.039 155 I HN 0.622 nan 8.210 nan 0.000 0.409 156 Y N 0.161 120.457 120.300 -0.008 0.000 2.286 156 Y HA -0.120 4.430 4.550 -0.001 0.000 0.293 156 Y C 2.845 178.764 175.900 0.031 0.000 1.124 156 Y CA 1.001 59.104 58.100 0.006 0.000 1.178 156 Y CB -0.796 37.665 38.460 0.003 0.000 1.010 156 Y HN 0.059 nan 8.280 nan 0.000 0.536 157 S N -0.133 115.650 115.700 0.138 0.000 2.368 157 S HA -0.153 4.317 4.470 -0.001 0.000 0.224 157 S C 1.832 176.483 174.600 0.085 0.000 1.029 157 S CA 1.281 59.551 58.200 0.117 0.000 0.988 157 S CB -0.168 63.103 63.200 0.119 0.000 0.838 157 S HN 0.408 nan 8.310 nan 0.000 0.462 158 E N 1.743 121.969 120.200 0.043 0.000 2.110 158 E HA -0.029 4.321 4.350 -0.001 0.000 0.193 158 E C 2.322 178.926 176.600 0.007 0.000 0.988 158 E CA 1.023 57.422 56.400 -0.002 0.000 0.804 158 E CB -0.566 29.093 29.700 -0.068 0.000 0.745 158 E HN 0.490 nan 8.360 nan 0.000 0.458 159 A N 1.113 123.935 122.820 0.004 0.000 1.908 159 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 159 A C 2.494 180.155 177.584 0.128 0.000 1.181 159 A CA 1.964 54.022 52.037 0.035 0.000 0.627 159 A CB -1.062 17.947 19.000 0.015 0.000 0.818 159 A HN 0.342 nan 8.150 nan 0.000 0.445 160 G N -1.100 107.787 108.800 0.145 0.000 2.408 160 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.217 160 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.217 160 G C 1.935 176.956 174.900 0.203 0.000 1.150 160 G CA 1.530 46.758 45.100 0.213 0.000 0.776 160 G HN 0.600 nan 8.290 nan 0.000 0.542 161 S N 0.312 116.087 115.700 0.125 0.000 2.362 161 S HA 0.086 4.556 4.470 -0.001 0.000 0.221 161 S C 2.547 177.193 174.600 0.076 0.000 1.032 161 S CA 1.633 59.881 58.200 0.080 0.000 0.973 161 S CB -0.739 62.491 63.200 0.049 0.000 0.849 161 S HN 0.394 nan 8.310 nan 0.000 0.465 162 G N 0.624 109.472 108.800 0.079 0.000 2.422 162 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.218 162 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.218 162 G C 1.261 176.273 174.900 0.187 0.000 1.146 162 G CA 0.914 46.059 45.100 0.076 0.000 0.769 162 G HN 0.541 nan 8.290 nan 0.000 0.547 163 F N 2.668 122.655 119.950 0.061 0.000 2.046 163 F HA 0.004 4.530 4.527 -0.001 0.000 0.297 163 F C 2.756 178.602 175.800 0.076 0.000 1.123 163 F CA 1.243 59.294 58.000 0.085 0.000 1.199 163 F CB -0.826 38.209 39.000 0.057 0.000 0.972 163 F HN 0.229 nan 8.300 nan 0.000 0.474 164 A N 0.426 123.148 122.820 -0.162 0.000 1.940 164 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 164 A C 2.476 179.985 177.584 -0.126 0.000 1.176 164 A CA 1.829 53.707 52.037 -0.266 0.000 0.631 164 A CB -0.907 18.017 19.000 -0.127 0.000 0.814 164 A HN 0.500 nan 8.150 nan 0.000 0.446 165 R N -1.810 118.677 120.500 -0.022 0.000 2.148 165 R HA -0.110 4.230 4.340 -0.001 0.000 0.223 165 R C 2.047 178.381 176.300 0.057 0.000 1.088 165 R CA 1.456 57.559 56.100 0.005 0.000 0.985 165 R CB -0.323 29.980 30.300 0.005 0.000 0.880 165 R HN 0.867 nan 8.270 nan 0.000 0.451 166 H N -0.900 118.145 119.070 -0.042 0.000 2.399 166 H HA 0.010 4.566 4.556 -0.001 0.000 0.300 166 H C 1.934 177.241 175.328 -0.036 0.000 1.048 166 H CA 0.888 56.930 56.048 -0.010 0.000 1.370 166 H CB 0.449 30.242 29.762 0.052 0.000 1.428 166 H HN -0.011 nan 8.280 nan 0.000 0.534 167 V N 0.497 120.386 119.914 -0.042 0.000 2.233 167 V HA -0.359 3.761 4.120 -0.001 0.000 0.247 167 V C 2.785 178.824 176.094 -0.091 0.000 1.050 167 V CA 1.800 64.008 62.300 -0.152 0.000 1.010 167 V CB -0.637 30.998 31.823 -0.314 0.000 0.637 167 V HN 0.660 nan 8.190 nan 0.000 0.444 168 C N -0.424 118.828 119.300 -0.080 0.000 2.413 168 C HA -0.193 4.267 4.460 -0.001 0.000 0.276 168 C C 2.769 177.747 174.990 -0.020 0.000 1.236 168 C CA 1.205 60.192 59.018 -0.051 0.000 1.735 168 C CB -1.038 26.673 27.740 -0.048 0.000 2.031 168 C HN 0.534 nan 8.230 nan 0.000 0.474 169 K N 0.195 120.601 120.400 0.009 0.000 2.063 169 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 169 K C 2.271 178.887 176.600 0.026 0.000 1.048 169 K CA 1.710 58.012 56.287 0.025 0.000 0.928 169 K CB -0.262 32.269 32.500 0.052 0.000 0.713 169 K HN 0.616 nan 8.250 nan 0.000 0.442 170 Q N 0.592 120.410 119.800 0.029 0.000 2.033 170 Q HA -0.063 4.277 4.340 -0.001 0.000 0.196 170 Q C 1.627 177.617 176.000 -0.016 0.000 0.970 170 Q CA 1.007 56.815 55.803 0.007 0.000 0.828 170 Q CB 0.193 28.913 28.738 -0.030 0.000 0.895 170 Q HN 0.252 nan 8.270 nan 0.000 0.440 171 L N 2.092 123.295 121.223 -0.032 0.000 2.592 171 L HA 0.100 4.440 4.340 -0.001 0.000 0.227 171 L C -0.226 176.629 176.870 -0.025 0.000 1.127 171 L CA -0.173 54.648 54.840 -0.032 0.000 0.884 171 L CB -0.396 41.637 42.059 -0.043 0.000 1.065 171 L HN 0.323 nan 8.230 nan 0.000 0.457 172 E N 1.656 121.843 120.200 -0.021 0.000 0.853 172 E HA -0.174 4.176 4.350 -0.001 0.000 0.299 172 E C -1.934 174.653 176.600 -0.021 0.000 0.552 172 E CA -0.426 55.962 56.400 -0.020 0.000 1.062 172 E CB -1.219 28.474 29.700 -0.013 0.000 0.733 172 E HN 0.328 nan 8.360 nan 0.000 0.318 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 173 P CB 0.000 31.681 31.700 -0.032 0.000 0.726