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 3b8o_1_D DATA FIRST_RESID 55 DATA SEQUENCE EWSSTAITDR PTVNXLGGYY SQQQFLRNLD VXXXXXXXXX PSVXDEAYKE DATA SEQUENCE FVXQLASWDT RREFWLQTDY YKQRXVGNSK ADAALLDEXI NNIQFIPGDF DATA SEQUENCE TRAVNDSVKL IAETAPDANN LLRQYVAFAS QRAASHLNDE LKGAWAARTI DATA SEQUENCE QXKAQVKRQE EVAKAIYDRR XNSIEQXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XQARLENLQA VGPAFDLDYD QNRAXLNTLN VGPTLDPRFQ DATA SEQUENCE TYRYLRTPEE PVKRD 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 55 E HA 0.000 nan 4.350 nan 0.000 0.291 55 E C 0.000 176.467 176.600 -0.221 0.000 1.382 55 E CA 0.000 56.343 56.400 -0.096 0.000 0.976 55 E CB 0.000 29.737 29.700 0.061 0.000 0.812 56 W N 2.283 123.600 121.300 0.028 0.000 2.864 56 W HA 0.626 5.285 4.660 -0.002 0.000 0.343 56 W C -0.295 176.237 176.519 0.022 0.000 1.109 56 W CA -0.534 56.825 57.345 0.024 0.000 1.192 56 W CB 1.712 31.190 29.460 0.029 0.000 1.426 56 W HN -0.009 nan 8.180 nan 0.000 0.529 57 S N 0.366 116.216 115.700 0.250 0.000 2.540 57 S HA 0.805 5.274 4.470 -0.002 0.000 0.275 57 S C -0.980 173.693 174.600 0.121 0.000 1.123 57 S CA -0.842 57.444 58.200 0.144 0.000 0.907 57 S CB 1.973 65.224 63.200 0.084 0.000 1.081 57 S HN 0.280 nan 8.310 nan 0.000 0.476 58 S N 0.619 116.369 115.700 0.083 0.000 2.681 58 S HA 0.902 5.371 4.470 -0.002 0.000 0.299 58 S C -0.743 173.883 174.600 0.044 0.000 1.113 58 S CA -0.451 57.782 58.200 0.055 0.000 1.013 58 S CB 1.543 64.764 63.200 0.036 0.000 1.076 58 S HN 0.859 nan 8.310 nan 0.000 0.534 59 T N 1.653 116.227 114.554 0.034 0.000 2.912 59 T HA 0.735 5.084 4.350 -0.002 0.000 0.299 59 T C -1.061 173.663 174.700 0.041 0.000 1.052 59 T CA -0.487 61.637 62.100 0.041 0.000 0.996 59 T CB 1.647 70.535 68.868 0.034 0.000 1.070 59 T HN 0.706 nan 8.240 nan 0.000 0.465 60 A N 2.618 125.492 122.820 0.091 0.000 2.380 60 A HA 0.946 5.265 4.320 -0.002 0.000 0.315 60 A C -1.056 176.642 177.584 0.190 0.000 1.101 60 A CA -0.778 51.346 52.037 0.146 0.000 0.771 60 A CB 0.947 20.113 19.000 0.276 0.000 1.287 60 A HN 0.824 nan 8.150 nan 0.000 0.436 61 I N 1.579 122.288 120.570 0.232 0.000 2.533 61 I HA 0.506 4.675 4.170 -0.002 0.000 0.290 61 I C 0.115 176.439 176.117 0.344 0.000 1.056 61 I CA -0.406 61.039 61.300 0.242 0.000 1.057 61 I CB 2.598 40.693 38.000 0.158 0.000 1.240 61 I HN 0.865 nan 8.210 nan 0.000 0.423 62 T N 0.632 115.418 114.554 0.386 0.000 2.888 62 T HA 0.752 5.101 4.350 -0.002 0.000 0.288 62 T C -1.089 173.808 174.700 0.328 0.000 1.063 62 T CA -0.652 61.695 62.100 0.410 0.000 1.010 62 T CB 2.907 72.106 68.868 0.552 0.000 1.214 62 T HN 0.562 nan 8.240 nan 0.000 0.533 63 D N -0.994 119.436 120.400 0.049 0.000 2.665 63 D HA 0.302 4.941 4.640 -0.002 0.000 0.287 63 D C -0.831 174.911 176.300 -0.930 0.000 1.266 63 D CA -0.848 52.889 54.000 -0.438 0.000 0.830 63 D CB 1.535 42.236 40.800 -0.167 0.000 1.356 63 D HN 0.866 nan 8.370 nan 0.000 0.437 64 R N 0.751 120.616 120.500 -1.058 0.000 2.640 64 R HA 0.316 4.655 4.340 -0.002 0.000 0.270 64 R C -2.163 173.950 176.300 -0.312 0.000 1.024 64 R CA -0.903 54.799 56.100 -0.664 0.000 1.085 64 R CB -0.246 29.856 30.300 -0.330 0.000 0.963 64 R HN 0.228 nan 8.270 nan 0.000 0.426 65 P HA -0.016 nan 4.420 nan 0.000 0.272 65 P C -0.125 177.092 177.300 -0.139 0.000 1.223 65 P CA -0.189 62.801 63.100 -0.183 0.000 0.784 65 P CB 0.659 32.277 31.700 -0.137 0.000 0.923 66 T N -1.730 112.735 114.554 -0.148 0.000 2.802 66 T HA 0.058 4.406 4.350 -0.002 0.000 0.305 66 T C 1.590 176.200 174.700 -0.150 0.000 1.053 66 T CA -0.572 61.446 62.100 -0.137 0.000 1.058 66 T CB -0.261 68.530 68.868 -0.128 0.000 0.988 66 T HN 0.126 nan 8.240 nan 0.000 0.539 67 V N 1.511 121.297 119.914 -0.213 0.000 2.282 67 V HA -0.170 3.949 4.120 -0.002 0.000 0.249 67 V C 1.875 177.814 176.094 -0.259 0.000 1.057 67 V CA 1.606 63.688 62.300 -0.364 0.000 1.032 67 V CB -1.219 30.289 31.823 -0.525 0.000 0.645 67 V HN 0.828 nan 8.190 nan 0.000 0.447 71 G N 1.493 110.282 108.800 -0.018 0.000 2.684 71 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.332 71 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.332 71 G C 0.982 175.877 174.900 -0.008 0.000 1.306 71 G CA 0.820 45.916 45.100 -0.006 0.000 1.002 71 G HN 0.490 nan 8.290 nan 0.000 0.545 72 G N -1.140 107.652 108.800 -0.013 0.000 2.559 72 G HA2 0.077 4.036 3.960 -0.002 0.000 0.216 72 G HA3 0.077 4.036 3.960 -0.002 0.000 0.216 72 G C 1.447 176.320 174.900 -0.045 0.000 1.126 72 G CA 1.635 46.723 45.100 -0.019 0.000 0.778 72 G HN 0.802 nan 8.290 nan 0.000 0.543 73 Y N -0.021 120.116 120.300 -0.272 0.000 2.263 73 Y HA -0.065 4.484 4.550 -0.002 0.000 0.292 73 Y C 2.283 178.086 175.900 -0.163 0.000 1.130 73 Y CA 1.153 59.039 58.100 -0.356 0.000 1.179 73 Y CB -0.252 37.641 38.460 -0.945 0.000 0.998 73 Y HN 0.255 nan 8.280 nan 0.000 0.532 74 Y N 0.601 120.754 120.300 -0.245 0.000 2.163 74 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 74 Y C 2.768 178.550 175.900 -0.196 0.000 1.136 74 Y CA 2.056 60.022 58.100 -0.224 0.000 1.147 74 Y CB -0.796 37.611 38.460 -0.088 0.000 0.987 74 Y HN 0.206 nan 8.280 nan 0.000 0.509 75 S N -0.598 115.052 115.700 -0.085 0.000 2.481 75 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 75 S C 1.633 176.165 174.600 -0.115 0.000 0.996 75 S CA 1.096 59.222 58.200 -0.124 0.000 0.942 75 S CB -0.366 62.847 63.200 0.023 0.000 0.768 75 S HN 0.712 nan 8.310 nan 0.000 0.520 76 Q N -0.099 119.616 119.800 -0.142 0.000 2.250 76 Q HA 0.076 4.415 4.340 -0.002 0.000 0.200 76 Q C 2.197 178.167 176.000 -0.050 0.000 0.941 76 Q CA 0.997 56.790 55.803 -0.016 0.000 0.872 76 Q CB -0.154 28.557 28.738 -0.045 0.000 0.965 76 Q HN 0.538 nan 8.270 nan 0.000 0.480 77 Q N 0.537 120.123 119.800 -0.357 0.000 2.172 77 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 77 Q C 1.945 177.800 176.000 -0.242 0.000 0.964 77 Q CA 1.368 56.962 55.803 -0.348 0.000 0.855 77 Q CB 0.192 28.557 28.738 -0.621 0.000 0.918 77 Q HN 0.218 nan 8.270 nan 0.000 0.444 78 Q N -0.833 118.772 119.800 -0.325 0.000 2.046 78 Q HA -0.138 4.200 4.340 -0.002 0.000 0.200 78 Q C 1.944 177.864 176.000 -0.133 0.000 0.975 78 Q CA 1.329 56.961 55.803 -0.285 0.000 0.836 78 Q CB -0.474 28.002 28.738 -0.438 0.000 0.896 78 Q HN 0.469 nan 8.270 nan 0.000 0.428 79 F N 1.505 121.341 119.950 -0.191 0.000 2.091 79 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 79 F C 2.007 177.700 175.800 -0.179 0.000 1.103 79 F CA 1.311 59.220 58.000 -0.151 0.000 1.228 79 F CB -0.265 38.678 39.000 -0.096 0.000 0.984 79 F HN -0.014 nan 8.300 nan 0.000 0.477 80 L N -0.338 120.828 121.223 -0.096 0.000 2.275 80 L HA -0.150 4.189 4.340 -0.002 0.000 0.215 80 L C 2.522 179.253 176.870 -0.231 0.000 1.119 80 L CA 1.034 55.745 54.840 -0.216 0.000 0.790 80 L CB -0.556 41.473 42.059 -0.049 0.000 0.919 80 L HN 0.097 nan 8.230 nan 0.000 0.443 81 R N 0.094 120.478 120.500 -0.193 0.000 2.153 81 R HA -0.046 4.293 4.340 -0.002 0.000 0.218 81 R C 1.537 177.730 176.300 -0.178 0.000 1.072 81 R CA 1.024 57.028 56.100 -0.159 0.000 0.990 81 R CB -0.060 30.159 30.300 -0.135 0.000 0.889 81 R HN 0.513 nan 8.270 nan 0.000 0.452 82 N N -0.340 118.219 118.700 -0.236 0.000 2.398 82 N HA 0.017 4.756 4.740 -0.002 0.000 0.188 82 N C 1.087 176.437 175.510 -0.266 0.000 1.122 82 N CA 0.080 52.996 53.050 -0.224 0.000 0.866 82 N CB 0.354 38.709 38.487 -0.219 0.000 0.970 82 N HN 0.086 nan 8.380 nan 0.000 0.462 83 L N 0.668 121.692 121.223 -0.332 0.000 2.253 83 L HA -0.049 4.290 4.340 -0.002 0.000 0.205 83 L C 2.313 179.057 176.870 -0.211 0.000 1.078 83 L CA 0.709 55.355 54.840 -0.324 0.000 0.805 83 L CB -0.197 41.593 42.059 -0.448 0.000 0.963 83 L HN 0.248 nan 8.230 nan 0.000 0.459 84 D N -0.114 120.180 120.400 -0.177 0.000 2.097 84 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 84 D C 1.296 177.538 176.300 -0.097 0.000 0.984 84 D CA 0.968 54.895 54.000 -0.121 0.000 0.826 84 D CB -0.545 40.197 40.800 -0.096 0.000 0.973 84 D HN 0.134 nan 8.370 nan 0.000 0.460 96 S N 1.129 116.863 115.700 0.057 0.000 2.589 96 S HA 0.414 4.883 4.470 -0.002 0.000 0.265 96 S C 0.781 175.447 174.600 0.110 0.000 1.342 96 S CA -0.493 57.754 58.200 0.078 0.000 1.005 96 S CB 0.668 63.918 63.200 0.084 0.000 0.909 96 S HN 0.306 nan 8.310 nan 0.000 0.555 100 E N 1.769 122.079 120.200 0.184 0.000 2.106 100 E HA -0.009 4.339 4.350 -0.002 0.000 0.192 100 E C 2.017 178.746 176.600 0.214 0.000 0.984 100 E CA 1.150 57.660 56.400 0.183 0.000 0.806 100 E CB -0.019 29.785 29.700 0.173 0.000 0.750 100 E HN 0.309 nan 8.360 nan 0.000 0.458 101 A N 0.726 123.698 122.820 0.253 0.000 1.877 101 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 101 A C 2.151 179.896 177.584 0.269 0.000 1.186 101 A CA 1.422 53.611 52.037 0.253 0.000 0.620 101 A CB -0.874 18.284 19.000 0.264 0.000 0.822 101 A HN 0.301 nan 8.150 nan 0.000 0.443 102 Y N 0.749 121.137 120.300 0.146 0.000 2.224 102 Y HA -0.198 4.351 4.550 -0.002 0.000 0.289 102 Y C 2.327 178.357 175.900 0.217 0.000 1.146 102 Y CA 2.088 60.297 58.100 0.180 0.000 1.182 102 Y CB -0.292 38.247 38.460 0.132 0.000 0.983 102 Y HN 0.381 nan 8.280 nan 0.000 0.524 103 K N 0.042 120.517 120.400 0.125 0.000 2.103 103 K HA -0.275 4.044 4.320 -0.002 0.000 0.207 103 K C 2.085 178.658 176.600 -0.044 0.000 1.048 103 K CA 1.908 58.205 56.287 0.018 0.000 0.930 103 K CB -0.195 32.354 32.500 0.083 0.000 0.716 103 K HN 0.281 nan 8.250 nan 0.000 0.444 104 E N 0.100 120.311 120.200 0.019 0.000 2.107 104 E HA -0.165 4.183 4.350 -0.002 0.000 0.191 104 E C 1.669 178.217 176.600 -0.087 0.000 0.982 104 E CA 1.097 57.480 56.400 -0.029 0.000 0.809 104 E CB -0.389 29.347 29.700 0.060 0.000 0.756 104 E HN 0.386 nan 8.360 nan 0.000 0.459 105 F N 0.606 120.451 119.950 -0.176 0.000 2.069 105 F HA -0.068 4.458 4.527 -0.002 0.000 0.298 105 F C 0.980 176.563 175.800 -0.362 0.000 1.113 105 F CA 0.879 58.741 58.000 -0.230 0.000 1.214 105 F CB -0.543 38.384 39.000 -0.123 0.000 0.978 105 F HN -0.153 nan 8.300 nan 0.000 0.474 109 L N 1.872 122.656 121.223 -0.731 0.000 2.042 109 L HA 0.028 4.367 4.340 -0.002 0.000 0.210 109 L C 2.020 178.644 176.870 -0.410 0.000 1.076 109 L CA 2.553 56.976 54.840 -0.695 0.000 0.749 109 L CB -0.400 41.026 42.059 -1.054 0.000 0.893 109 L HN 0.327 nan 8.230 nan 0.000 0.432 110 A N -2.183 120.303 122.820 -0.557 0.000 2.132 110 A HA 0.089 4.408 4.320 -0.002 0.000 0.213 110 A C 1.437 178.980 177.584 -0.068 0.000 1.154 110 A CA 0.585 52.435 52.037 -0.311 0.000 0.753 110 A CB -0.485 18.287 19.000 -0.382 0.000 0.826 110 A HN 0.377 nan 8.150 nan 0.000 0.469 111 S N -0.577 115.076 115.700 -0.079 0.000 2.537 111 S HA 0.010 4.479 4.470 -0.002 0.000 0.286 111 S C 0.910 175.598 174.600 0.147 0.000 1.299 111 S CA -0.417 57.805 58.200 0.038 0.000 1.067 111 S CB 0.034 63.229 63.200 -0.008 0.000 0.864 111 S HN 0.507 nan 8.310 nan 0.000 0.494 112 W N 4.635 125.945 121.300 0.017 0.000 2.335 112 W HA -0.169 4.490 4.660 -0.002 0.000 0.311 112 W C 1.003 177.561 176.519 0.065 0.000 1.213 112 W CA 2.043 59.415 57.345 0.044 0.000 1.274 112 W CB -0.681 28.797 29.460 0.031 0.000 1.148 112 W HN 0.796 nan 8.180 nan 0.000 0.498 113 D N -0.357 120.239 120.400 0.327 0.000 2.149 113 D HA -0.169 4.469 4.640 -0.002 0.000 0.198 113 D C 2.121 178.517 176.300 0.160 0.000 0.990 113 D CA 2.411 56.544 54.000 0.221 0.000 0.839 113 D CB -0.752 40.146 40.800 0.162 0.000 0.948 113 D HN 0.111 nan 8.370 nan 0.000 0.460 114 T N 0.417 115.058 114.554 0.146 0.000 2.857 114 T HA -0.042 4.306 4.350 -0.002 0.000 0.266 114 T C 1.991 176.872 174.700 0.302 0.000 1.048 114 T CA 0.671 62.901 62.100 0.217 0.000 1.139 114 T CB 0.094 69.022 68.868 0.100 0.000 0.874 114 T HN 0.136 nan 8.240 nan 0.000 0.455 115 R N 0.610 121.204 120.500 0.155 0.000 2.092 115 R HA 0.051 4.390 4.340 -0.002 0.000 0.231 115 R C 2.685 179.022 176.300 0.062 0.000 1.119 115 R CA 1.019 57.138 56.100 0.032 0.000 0.970 115 R CB -0.169 30.051 30.300 -0.133 0.000 0.864 115 R HN 0.267 nan 8.270 nan 0.000 0.440 116 R N 1.339 121.823 120.500 -0.026 0.000 2.062 116 R HA -0.133 4.206 4.340 -0.002 0.000 0.231 116 R C 1.856 178.168 176.300 0.021 0.000 1.136 116 R CA 1.570 57.651 56.100 -0.030 0.000 0.948 116 R CB -0.043 30.228 30.300 -0.048 0.000 0.845 116 R HN 0.220 nan 8.270 nan 0.000 0.430 117 E N -0.237 120.023 120.200 0.100 0.000 2.085 117 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 117 E C 1.778 178.355 176.600 -0.038 0.000 0.994 117 E CA 1.509 57.992 56.400 0.139 0.000 0.801 117 E CB -0.268 29.623 29.700 0.320 0.000 0.743 117 E HN 0.306 nan 8.360 nan 0.000 0.453 118 F N 0.324 120.046 119.950 -0.379 0.000 2.046 118 F HA -0.233 4.292 4.527 -0.002 0.000 0.297 118 F C 1.808 177.254 175.800 -0.589 0.000 1.123 118 F CA 1.781 59.210 58.000 -0.951 0.000 1.199 118 F CB -0.736 37.764 39.000 -0.833 0.000 0.972 118 F HN 0.034 nan 8.300 nan 0.000 0.474 119 W N 0.515 121.487 121.300 -0.547 0.000 2.363 119 W HA -0.116 4.543 4.660 -0.002 0.000 0.296 119 W C 2.281 178.496 176.519 -0.507 0.000 1.212 119 W CA 0.862 57.858 57.345 -0.581 0.000 1.260 119 W CB -0.732 28.479 29.460 -0.416 0.000 1.131 119 W HN 0.009 nan 8.180 nan 0.000 0.530 120 L N 0.583 121.669 121.223 -0.228 0.000 2.349 120 L HA -0.207 4.132 4.340 -0.002 0.000 0.220 120 L C 2.521 179.361 176.870 -0.050 0.000 1.130 120 L CA 1.032 55.780 54.840 -0.153 0.000 0.791 120 L CB -0.497 41.507 42.059 -0.092 0.000 0.918 120 L HN 0.110 nan 8.230 nan 0.000 0.444 121 Q N -0.671 119.021 119.800 -0.180 0.000 2.247 121 Q HA 0.083 4.422 4.340 -0.002 0.000 0.211 121 Q C 0.001 175.882 176.000 -0.197 0.000 0.861 121 Q CA 0.170 55.881 55.803 -0.155 0.000 0.949 121 Q CB 0.643 29.265 28.738 -0.192 0.000 1.115 121 Q HN 0.133 nan 8.270 nan 0.000 0.507 122 T N 1.431 115.862 114.554 -0.205 0.000 2.794 122 T HA 0.196 4.544 4.350 -0.002 0.000 0.280 122 T C 0.342 175.085 174.700 0.071 0.000 0.987 122 T CA -0.510 61.499 62.100 -0.151 0.000 0.993 122 T CB 1.231 69.911 68.868 -0.314 0.000 0.939 122 T HN 0.068 nan 8.240 nan 0.000 0.449 123 D N 1.784 122.223 120.400 0.065 0.000 2.178 123 D HA -0.107 4.532 4.640 -0.002 0.000 0.201 123 D C 1.458 177.828 176.300 0.117 0.000 0.980 123 D CA 1.171 55.217 54.000 0.075 0.000 0.842 123 D CB 0.063 40.894 40.800 0.052 0.000 0.948 123 D HN 0.672 nan 8.370 nan 0.000 0.472 124 Y N 0.646 120.982 120.300 0.060 0.000 2.081 124 Y HA -0.365 4.184 4.550 -0.002 0.000 0.280 124 Y C 2.356 178.307 175.900 0.084 0.000 1.163 124 Y CA 1.772 59.928 58.100 0.092 0.000 1.135 124 Y CB -0.589 37.983 38.460 0.187 0.000 0.970 124 Y HN -0.031 nan 8.280 nan 0.000 0.498 125 Y N 1.118 121.569 120.300 0.251 0.000 2.114 125 Y HA -0.247 4.302 4.550 -0.002 0.000 0.284 125 Y C 2.311 178.196 175.900 -0.025 0.000 1.143 125 Y CA 2.382 60.527 58.100 0.074 0.000 1.135 125 Y CB -0.540 37.998 38.460 0.130 0.000 0.980 125 Y HN 0.066 nan 8.280 nan 0.000 0.499 126 K N -0.115 120.246 120.400 -0.065 0.000 2.103 126 K HA -0.232 4.087 4.320 -0.002 0.000 0.207 126 K C 2.058 178.527 176.600 -0.218 0.000 1.048 126 K CA 1.836 58.022 56.287 -0.168 0.000 0.930 126 K CB -0.242 32.251 32.500 -0.013 0.000 0.716 126 K HN 0.506 nan 8.250 nan 0.000 0.444 127 Q N 0.231 119.925 119.800 -0.178 0.000 2.436 127 Q HA -0.027 4.311 4.340 -0.002 0.000 0.209 127 Q C 0.430 176.284 176.000 -0.242 0.000 0.965 127 Q CA 0.704 56.398 55.803 -0.182 0.000 0.910 127 Q CB 0.276 28.924 28.738 -0.151 0.000 0.980 127 Q HN 0.239 nan 8.270 nan 0.000 0.491 131 G N 1.467 110.230 108.800 -0.061 0.000 2.137 131 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.237 131 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.237 131 G C -0.086 174.800 174.900 -0.023 0.000 1.002 131 G CA 0.553 45.630 45.100 -0.037 0.000 0.702 131 G HN 1.130 nan 8.290 nan 0.000 0.515 132 N N -0.119 118.567 118.700 -0.023 0.000 2.372 132 N HA 0.480 5.219 4.740 -0.002 0.000 0.285 132 N C 1.244 176.754 175.510 0.000 0.000 1.008 132 N CA 0.166 53.209 53.050 -0.011 0.000 0.880 132 N CB 1.733 40.212 38.487 -0.015 0.000 1.239 132 N HN -0.055 nan 8.380 nan 0.000 0.484 133 S N 2.790 118.496 115.700 0.010 0.000 2.359 133 S HA -0.099 4.370 4.470 -0.002 0.000 0.224 133 S C 1.640 176.258 174.600 0.030 0.000 1.035 133 S CA 1.022 59.236 58.200 0.024 0.000 1.018 133 S CB -0.004 63.210 63.200 0.023 0.000 0.876 133 S HN 0.570 nan 8.310 nan 0.000 0.448 134 K N 1.230 121.643 120.400 0.021 0.000 1.984 134 K HA 0.025 4.344 4.320 -0.002 0.000 0.209 134 K C 2.286 178.899 176.600 0.021 0.000 1.046 134 K CA 1.330 57.630 56.287 0.022 0.000 0.934 134 K CB -0.730 31.778 32.500 0.015 0.000 0.717 134 K HN 0.288 nan 8.250 nan 0.000 0.438 135 A N 1.909 124.734 122.820 0.008 0.000 1.958 135 A HA -0.214 4.105 4.320 -0.002 0.000 0.221 135 A C 1.671 179.260 177.584 0.008 0.000 1.178 135 A CA 2.289 54.325 52.037 -0.001 0.000 0.642 135 A CB -0.490 18.500 19.000 -0.018 0.000 0.816 135 A HN 0.417 nan 8.150 nan 0.000 0.453 136 D N -0.401 120.011 120.400 0.020 0.000 2.194 136 D HA 0.111 4.749 4.640 -0.002 0.000 0.204 136 D C 2.172 178.557 176.300 0.142 0.000 0.964 136 D CA 1.199 55.233 54.000 0.056 0.000 0.846 136 D CB -0.410 40.410 40.800 0.034 0.000 0.962 136 D HN 0.443 nan 8.370 nan 0.000 0.490 137 A N 1.202 124.081 122.820 0.097 0.000 1.930 137 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 137 A C 2.304 179.934 177.584 0.076 0.000 1.175 137 A CA 1.876 53.968 52.037 0.092 0.000 0.627 137 A CB -0.575 18.469 19.000 0.073 0.000 0.815 137 A HN 0.218 nan 8.150 nan 0.000 0.443 138 A N -0.445 122.410 122.820 0.057 0.000 1.898 138 A HA -0.013 4.305 4.320 -0.002 0.000 0.216 138 A C 2.135 179.735 177.584 0.026 0.000 1.181 138 A CA 1.663 53.724 52.037 0.040 0.000 0.620 138 A CB -0.601 18.413 19.000 0.025 0.000 0.819 138 A HN 0.683 nan 8.150 nan 0.000 0.442 139 L N -0.762 120.486 121.223 0.041 0.000 2.046 139 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 139 L C 2.229 179.125 176.870 0.043 0.000 1.077 139 L CA 1.944 56.807 54.840 0.039 0.000 0.747 139 L CB -0.527 41.559 42.059 0.045 0.000 0.896 139 L HN 0.335 nan 8.230 nan 0.000 0.432 140 L N -0.221 121.067 121.223 0.108 0.000 2.042 140 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 140 L C 2.073 178.825 176.870 -0.196 0.000 1.076 140 L CA 2.317 57.079 54.840 -0.131 0.000 0.749 140 L CB -0.963 41.005 42.059 -0.153 0.000 0.893 140 L HN 0.504 nan 8.230 nan 0.000 0.432 141 D N -0.834 119.520 120.400 -0.077 0.000 2.144 141 D HA -0.163 4.476 4.640 -0.002 0.000 0.200 141 D C 1.364 177.600 176.300 -0.106 0.000 0.978 141 D CA 0.647 54.617 54.000 -0.050 0.000 0.833 141 D CB -0.051 40.803 40.800 0.090 0.000 0.961 141 D HN 0.556 nan 8.370 nan 0.000 0.470 145 N N 1.888 120.463 118.700 -0.208 0.000 2.520 145 N HA -0.017 4.722 4.740 -0.002 0.000 0.185 145 N C 0.854 176.341 175.510 -0.037 0.000 1.068 145 N CA 1.143 54.150 53.050 -0.072 0.000 0.911 145 N CB -0.409 38.073 38.487 -0.009 0.000 0.961 145 N HN 0.520 nan 8.380 nan 0.000 0.446 146 N N -0.073 118.596 118.700 -0.052 0.000 2.398 146 N HA 0.158 4.897 4.740 -0.002 0.000 0.188 146 N C -0.353 175.185 175.510 0.048 0.000 1.122 146 N CA 0.000 53.048 53.050 -0.003 0.000 0.866 146 N CB 0.621 39.087 38.487 -0.034 0.000 0.970 146 N HN 0.101 nan 8.380 nan 0.000 0.462 147 I N 1.380 121.964 120.570 0.023 0.000 2.354 147 I HA 0.189 4.358 4.170 -0.002 0.000 0.286 147 I C -0.822 175.288 176.117 -0.013 0.000 1.007 147 I CA -0.515 60.754 61.300 -0.052 0.000 1.167 147 I CB 1.496 39.336 38.000 -0.266 0.000 1.320 147 I HN -0.141 nan 8.210 nan 0.000 0.458 148 Q N 5.653 125.469 119.800 0.027 0.000 2.333 148 Q HA 0.469 4.808 4.340 -0.002 0.000 0.265 148 Q C -1.139 174.931 176.000 0.116 0.000 0.989 148 Q CA -0.452 55.390 55.803 0.065 0.000 0.842 148 Q CB 2.545 31.303 28.738 0.034 0.000 1.262 148 Q HN 0.514 nan 8.270 nan 0.000 0.451 149 F N 3.525 123.475 119.950 -0.000 0.000 2.436 149 F HA 0.624 5.150 4.527 -0.002 0.000 0.340 149 F C -1.126 174.678 175.800 0.007 0.000 1.113 149 F CA -0.911 57.091 58.000 0.003 0.000 1.022 149 F CB 0.722 39.717 39.000 -0.008 0.000 1.128 149 F HN 0.442 nan 8.300 nan 0.000 0.466 150 I N 8.233 128.265 120.570 -0.898 0.000 2.382 150 I HA 0.316 4.485 4.170 -0.002 0.000 0.285 150 I C -2.271 173.261 176.117 -0.975 0.000 1.007 150 I CA -2.250 58.638 61.300 -0.686 0.000 1.142 150 I CB 1.524 39.323 38.000 -0.336 0.000 1.289 150 I HN 0.411 nan 8.210 nan 0.000 0.453 151 P HA 0.048 nan 4.420 nan 0.000 0.268 151 P C 0.264 177.388 177.300 -0.292 0.000 1.204 151 P CA 0.040 62.958 63.100 -0.303 0.000 0.768 151 P CB 0.572 32.271 31.700 -0.003 0.000 0.842 152 G N 1.653 110.262 108.800 -0.318 0.000 2.527 152 G HA2 0.221 4.180 3.960 -0.002 0.000 0.248 152 G HA3 0.221 4.180 3.960 -0.002 0.000 0.248 152 G C -0.700 173.777 174.900 -0.704 0.000 1.231 152 G CA -0.111 44.645 45.100 -0.573 0.000 0.838 152 G HN 0.461 nan 8.290 nan 0.000 0.570 153 D N 0.931 120.992 120.400 -0.565 0.000 2.460 153 D HA 0.290 4.929 4.640 -0.002 0.000 0.232 153 D C 0.668 176.765 176.300 -0.338 0.000 1.079 153 D CA -0.807 52.972 54.000 -0.368 0.000 0.864 153 D CB 0.376 41.078 40.800 -0.164 0.000 1.048 153 D HN 0.167 nan 8.370 nan 0.000 0.523 154 F N 1.126 121.103 119.950 0.045 0.000 2.293 154 F HA -0.071 4.454 4.527 -0.002 0.000 0.300 154 F C 2.429 178.249 175.800 0.033 0.000 1.086 154 F CA 0.642 58.669 58.000 0.044 0.000 1.375 154 F CB -0.277 38.757 39.000 0.056 0.000 1.045 154 F HN 0.300 nan 8.300 nan 0.000 0.516 155 T N -0.673 113.973 114.554 0.152 0.000 2.929 155 T HA -0.201 4.148 4.350 -0.002 0.000 0.271 155 T C 1.721 176.454 174.700 0.055 0.000 1.085 155 T CA 1.121 63.277 62.100 0.093 0.000 1.125 155 T CB -0.251 68.658 68.868 0.068 0.000 0.874 155 T HN 0.001 nan 8.240 nan 0.000 0.494 156 R N 0.261 120.778 120.500 0.028 0.000 2.507 156 R HA 0.562 4.900 4.340 -0.002 0.000 0.298 156 R C 1.062 177.370 176.300 0.013 0.000 0.999 156 R CA 0.363 56.469 56.100 0.009 0.000 1.082 156 R CB -0.522 29.766 30.300 -0.019 0.000 1.246 156 R HN 0.203 nan 8.270 nan 0.000 0.553 157 A N -0.641 122.207 122.820 0.047 0.000 2.765 157 A HA -0.181 4.138 4.320 -0.002 0.000 0.286 157 A C 0.022 177.624 177.584 0.030 0.000 1.457 157 A CA 1.225 53.302 52.037 0.067 0.000 0.899 157 A CB -2.050 16.986 19.000 0.060 0.000 0.983 157 A HN 0.073 nan 8.150 nan 0.000 0.584 158 V N 0.575 120.465 119.914 -0.041 0.000 2.383 158 V HA 0.299 4.417 4.120 -0.002 0.000 0.275 158 V C 0.611 176.598 176.094 -0.179 0.000 1.036 158 V CA -0.221 62.028 62.300 -0.084 0.000 0.889 158 V CB 1.221 32.980 31.823 -0.106 0.000 0.985 158 V HN 0.584 nan 8.190 nan 0.000 0.459 159 N N 2.481 121.141 118.700 -0.066 0.000 2.458 159 N HA 0.289 5.028 4.740 -0.002 0.000 0.271 159 N C -0.554 174.937 175.510 -0.032 0.000 1.210 159 N CA -0.808 52.242 53.050 -0.001 0.000 0.978 159 N CB 0.528 39.123 38.487 0.180 0.000 1.206 159 N HN 0.586 nan 8.380 nan 0.000 0.536 160 D N 0.413 120.886 120.400 0.121 0.000 2.493 160 D HA 0.078 4.716 4.640 -0.002 0.000 0.240 160 D C -0.233 176.133 176.300 0.109 0.000 1.142 160 D CA 0.654 54.726 54.000 0.119 0.000 0.872 160 D CB 0.324 41.428 40.800 0.507 0.000 1.173 160 D HN 0.483 nan 8.370 nan 0.000 0.467 161 S N 0.320 115.960 115.700 -0.101 0.000 2.546 161 S HA 0.613 5.082 4.470 -0.002 0.000 0.274 161 S C -0.934 173.650 174.600 -0.027 0.000 1.121 161 S CA -0.946 57.256 58.200 0.004 0.000 0.887 161 S CB 2.220 65.413 63.200 -0.013 0.000 1.094 161 S HN 0.248 nan 8.310 nan 0.000 0.474 162 V N 1.661 121.658 119.914 0.138 0.000 2.735 162 V HA 0.821 4.940 4.120 -0.002 0.000 0.310 162 V C -1.006 175.147 176.094 0.098 0.000 1.061 162 V CA -0.616 61.792 62.300 0.179 0.000 0.913 162 V CB 1.827 33.832 31.823 0.304 0.000 1.005 162 V HN 1.186 nan 8.190 nan 0.000 0.428 163 K N 5.184 125.621 120.400 0.062 0.000 2.318 163 K HA 0.770 5.089 4.320 -0.002 0.000 0.249 163 K C -1.867 174.748 176.600 0.026 0.000 0.942 163 K CA -0.772 55.539 56.287 0.040 0.000 0.808 163 K CB 2.075 34.591 32.500 0.026 0.000 1.189 163 K HN 0.757 nan 8.250 nan 0.000 0.428 164 L N 5.451 126.692 121.223 0.030 0.000 2.439 164 L HA 0.524 4.863 4.340 -0.002 0.000 0.270 164 L C -1.457 175.457 176.870 0.074 0.000 0.972 164 L CA -0.692 54.169 54.840 0.034 0.000 0.836 164 L CB 1.297 43.351 42.059 -0.008 0.000 1.255 164 L HN 0.692 nan 8.230 nan 0.000 0.404 165 I N 4.778 125.400 120.570 0.086 0.000 2.396 165 I HA 0.770 4.938 4.170 -0.002 0.000 0.292 165 I C 0.283 176.467 176.117 0.112 0.000 0.999 165 I CA -0.028 61.328 61.300 0.095 0.000 1.310 165 I CB 1.662 39.697 38.000 0.059 0.000 1.404 165 I HN 0.791 nan 8.210 nan 0.000 0.496 166 A N 4.509 127.422 122.820 0.156 0.000 2.515 166 A HA 0.462 4.781 4.320 -0.002 0.000 0.299 166 A C 0.081 177.850 177.584 0.309 0.000 1.179 166 A CA -0.549 51.599 52.037 0.185 0.000 0.656 166 A CB 0.931 19.963 19.000 0.053 0.000 1.306 166 A HN 0.685 nan 8.150 nan 0.000 0.459 167 E N -0.424 119.995 120.200 0.365 0.000 2.299 167 E HA 0.084 4.433 4.350 -0.002 0.000 0.193 167 E C 0.467 177.271 176.600 0.340 0.000 0.998 167 E CA 1.237 57.847 56.400 0.350 0.000 0.851 167 E CB 0.206 30.055 29.700 0.248 0.000 0.795 167 E HN 0.744 nan 8.360 nan 0.000 0.492 168 T N -3.712 110.918 114.554 0.125 0.000 2.906 168 T HA 0.598 4.947 4.350 -0.002 0.000 0.295 168 T C 0.850 175.225 174.700 -0.541 0.000 1.075 168 T CA -0.368 61.530 62.100 -0.336 0.000 1.005 168 T CB 1.952 70.702 68.868 -0.197 0.000 1.136 168 T HN -0.096 nan 8.240 nan 0.000 0.498 169 A N 1.465 123.601 122.820 -1.141 0.000 1.902 169 A HA 0.155 4.474 4.320 -0.002 0.000 0.217 169 A C -0.430 176.983 177.584 -0.285 0.000 1.181 169 A CA 1.368 53.007 52.037 -0.662 0.000 0.623 169 A CB -1.936 16.532 19.000 -0.886 0.000 0.818 169 A HN 0.727 nan 8.150 nan 0.000 0.443 170 P HA -0.107 nan 4.420 nan 0.000 0.217 170 P C 0.695 177.957 177.300 -0.064 0.000 1.150 170 P CA 1.253 64.279 63.100 -0.123 0.000 0.832 170 P CB -0.082 31.556 31.700 -0.103 0.000 0.787 171 D N -0.507 119.864 120.400 -0.049 0.000 2.117 171 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 171 D C 1.976 178.257 176.300 -0.032 0.000 0.987 171 D CA 1.609 55.606 54.000 -0.005 0.000 0.829 171 D CB -0.463 40.387 40.800 0.083 0.000 0.961 171 D HN 0.054 nan 8.370 nan 0.000 0.460 172 A N 1.213 124.025 122.820 -0.013 0.000 1.877 172 A HA -0.244 4.074 4.320 -0.002 0.000 0.216 172 A C 2.031 179.622 177.584 0.011 0.000 1.186 172 A CA 1.938 53.989 52.037 0.024 0.000 0.620 172 A CB -0.756 18.297 19.000 0.088 0.000 0.822 172 A HN 0.200 nan 8.150 nan 0.000 0.443 173 N N 0.615 119.313 118.700 -0.003 0.000 2.025 173 N HA -0.180 4.559 4.740 -0.002 0.000 0.194 173 N C 1.538 177.049 175.510 0.002 0.000 1.044 173 N CA 2.219 55.265 53.050 -0.007 0.000 0.851 173 N CB -0.424 38.050 38.487 -0.022 0.000 1.036 173 N HN 0.475 nan 8.380 nan 0.000 0.422 174 N N 0.030 118.733 118.700 0.004 0.000 2.188 174 N HA -0.070 4.668 4.740 -0.002 0.000 0.184 174 N C 1.800 177.335 175.510 0.043 0.000 1.018 174 N CA 0.770 53.835 53.050 0.025 0.000 0.858 174 N CB -0.235 38.268 38.487 0.026 0.000 0.989 174 N HN 0.331 nan 8.380 nan 0.000 0.426 175 L N 0.321 121.561 121.223 0.028 0.000 2.072 175 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 175 L C 2.267 179.136 176.870 -0.002 0.000 1.079 175 L CA 0.416 55.290 54.840 0.058 0.000 0.752 175 L CB -0.355 41.700 42.059 -0.007 0.000 0.906 175 L HN 0.092 nan 8.230 nan 0.000 0.436 176 L N 0.098 121.310 121.223 -0.019 0.000 2.046 176 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 176 L C 2.716 179.609 176.870 0.037 0.000 1.077 176 L CA 1.721 56.553 54.840 -0.013 0.000 0.747 176 L CB -0.544 41.524 42.059 0.016 0.000 0.896 176 L HN 0.096 nan 8.230 nan 0.000 0.432 177 R N -0.994 119.542 120.500 0.059 0.000 2.096 177 R HA -0.217 4.121 4.340 -0.002 0.000 0.240 177 R C 2.263 178.616 176.300 0.088 0.000 1.139 177 R CA 2.083 58.251 56.100 0.112 0.000 0.952 177 R CB -0.416 29.943 30.300 0.097 0.000 0.854 177 R HN 0.541 nan 8.270 nan 0.000 0.436 178 Q N -1.013 118.833 119.800 0.077 0.000 2.119 178 Q HA -0.189 4.150 4.340 -0.002 0.000 0.201 178 Q C 1.765 177.764 176.000 -0.002 0.000 0.972 178 Q CA 1.418 57.294 55.803 0.121 0.000 0.847 178 Q CB -0.136 28.748 28.738 0.242 0.000 0.903 178 Q HN 0.376 nan 8.270 nan 0.000 0.433 179 Y N 0.567 120.584 120.300 -0.472 0.000 2.163 179 Y HA -0.209 4.340 4.550 -0.002 0.000 0.288 179 Y C 2.033 177.689 175.900 -0.405 0.000 1.136 179 Y CA 1.032 58.536 58.100 -0.992 0.000 1.147 179 Y CB -0.315 37.331 38.460 -1.356 0.000 0.987 179 Y HN -0.167 nan 8.280 nan 0.000 0.509 180 V N 0.567 120.300 119.914 -0.300 0.000 2.332 180 V HA -0.363 3.756 4.120 -0.002 0.000 0.248 180 V C 2.668 178.623 176.094 -0.232 0.000 1.055 180 V CA 1.996 64.120 62.300 -0.293 0.000 1.038 180 V CB -1.559 30.187 31.823 -0.129 0.000 0.651 180 V HN 0.576 nan 8.190 nan 0.000 0.450 181 A N -0.991 121.782 122.820 -0.078 0.000 1.930 181 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 181 A C 2.086 179.669 177.584 -0.001 0.000 1.175 181 A CA 1.803 53.855 52.037 0.025 0.000 0.627 181 A CB -0.663 18.390 19.000 0.089 0.000 0.815 181 A HN 0.524 nan 8.150 nan 0.000 0.443 182 F N 0.948 120.766 119.950 -0.220 0.000 2.102 182 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 182 F C 2.529 178.155 175.800 -0.290 0.000 1.105 182 F CA 1.332 59.206 58.000 -0.209 0.000 1.239 182 F CB -0.364 38.528 39.000 -0.180 0.000 0.991 182 F HN 0.242 nan 8.300 nan 0.000 0.474 183 A N -1.191 121.408 122.820 -0.369 0.000 1.930 183 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 183 A C 2.324 179.785 177.584 -0.205 0.000 1.175 183 A CA 1.738 53.506 52.037 -0.447 0.000 0.627 183 A CB -1.344 17.204 19.000 -0.754 0.000 0.815 183 A HN 0.446 nan 8.150 nan 0.000 0.443 184 S N -0.893 114.810 115.700 0.005 0.000 2.368 184 S HA -0.243 4.225 4.470 -0.002 0.000 0.225 184 S C 2.231 176.773 174.600 -0.098 0.000 1.030 184 S CA 1.924 60.215 58.200 0.152 0.000 0.999 184 S CB -0.301 63.027 63.200 0.213 0.000 0.844 184 S HN 0.620 nan 8.310 nan 0.000 0.459 185 Q N 0.841 120.533 119.800 -0.181 0.000 2.119 185 Q HA 0.058 4.397 4.340 -0.002 0.000 0.201 185 Q C 2.135 177.959 176.000 -0.294 0.000 0.972 185 Q CA 1.510 57.158 55.803 -0.259 0.000 0.847 185 Q CB -0.230 28.368 28.738 -0.234 0.000 0.903 185 Q HN 0.555 nan 8.270 nan 0.000 0.433 186 R N -0.526 119.772 120.500 -0.337 0.000 2.092 186 R HA -0.000 4.338 4.340 -0.002 0.000 0.231 186 R C 2.244 178.442 176.300 -0.169 0.000 1.119 186 R CA 1.105 57.032 56.100 -0.288 0.000 0.970 186 R CB -0.410 29.677 30.300 -0.355 0.000 0.864 186 R HN 0.327 nan 8.270 nan 0.000 0.440 187 A N 1.222 123.954 122.820 -0.147 0.000 1.898 187 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 187 A C 2.368 179.886 177.584 -0.110 0.000 1.181 187 A CA 1.507 53.506 52.037 -0.064 0.000 0.620 187 A CB -0.663 18.354 19.000 0.027 0.000 0.819 187 A HN 0.370 nan 8.150 nan 0.000 0.442 188 A N -0.162 122.467 122.820 -0.319 0.000 1.883 188 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 188 A C 2.436 179.826 177.584 -0.323 0.000 1.186 188 A CA 2.243 53.884 52.037 -0.660 0.000 0.624 188 A CB -0.960 17.331 19.000 -1.182 0.000 0.822 188 A HN 0.490 nan 8.150 nan 0.000 0.444 189 S N -1.182 114.388 115.700 -0.217 0.000 2.383 189 S HA -0.169 4.300 4.470 -0.002 0.000 0.227 189 S C 1.923 176.494 174.600 -0.050 0.000 1.026 189 S CA 1.069 59.202 58.200 -0.112 0.000 0.981 189 S CB -0.580 62.555 63.200 -0.107 0.000 0.818 189 S HN 0.777 nan 8.310 nan 0.000 0.472 190 H N 1.671 120.688 119.070 -0.088 0.000 2.326 190 H HA 0.072 4.627 4.556 -0.002 0.000 0.301 190 H C 2.007 177.341 175.328 0.010 0.000 1.081 190 H CA 1.302 57.326 56.048 -0.039 0.000 1.334 190 H CB -0.348 29.386 29.762 -0.047 0.000 1.385 190 H HN 0.304 nan 8.280 nan 0.000 0.504 191 L N 0.726 121.948 121.223 -0.002 0.000 2.042 191 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 191 L C 2.392 179.307 176.870 0.075 0.000 1.076 191 L CA 1.615 56.471 54.840 0.027 0.000 0.749 191 L CB -0.538 41.511 42.059 -0.018 0.000 0.893 191 L HN 0.370 nan 8.230 nan 0.000 0.432 192 N N -0.489 118.252 118.700 0.069 0.000 2.223 192 N HA -0.188 4.551 4.740 -0.002 0.000 0.185 192 N C 1.237 176.759 175.510 0.020 0.000 1.016 192 N CA 1.006 54.121 53.050 0.110 0.000 0.863 192 N CB -0.032 38.523 38.487 0.114 0.000 0.983 192 N HN 0.330 nan 8.380 nan 0.000 0.429 193 D N 0.898 121.254 120.400 -0.073 0.000 2.144 193 D HA -0.104 4.535 4.640 -0.002 0.000 0.200 193 D C 1.816 178.057 176.300 -0.099 0.000 0.978 193 D CA 0.847 54.787 54.000 -0.101 0.000 0.833 193 D CB -0.110 40.599 40.800 -0.151 0.000 0.961 193 D HN 0.220 nan 8.370 nan 0.000 0.470 194 E N 0.204 120.309 120.200 -0.159 0.000 2.072 194 E HA -0.127 4.221 4.350 -0.002 0.000 0.191 194 E C 2.141 178.775 176.600 0.057 0.000 0.985 194 E CA 0.214 56.578 56.400 -0.060 0.000 0.801 194 E CB -0.272 29.402 29.700 -0.043 0.000 0.750 194 E HN 0.194 nan 8.360 nan 0.000 0.452 195 L N 2.023 123.316 121.223 0.117 0.000 1.943 195 L HA -0.218 4.121 4.340 -0.002 0.000 0.215 195 L C 2.457 179.412 176.870 0.142 0.000 1.074 195 L CA 2.172 57.109 54.840 0.163 0.000 0.759 195 L CB -0.688 41.497 42.059 0.211 0.000 0.888 195 L HN -0.027 nan 8.230 nan 0.000 0.433 196 K N -1.078 119.357 120.400 0.059 0.000 2.163 196 K HA -0.231 4.088 4.320 -0.002 0.000 0.210 196 K C 1.741 178.396 176.600 0.093 0.000 1.048 196 K CA 1.832 58.130 56.287 0.017 0.000 0.928 196 K CB -0.661 31.823 32.500 -0.026 0.000 0.716 196 K HN 0.598 nan 8.250 nan 0.000 0.459 197 G N -0.897 107.952 108.800 0.082 0.000 2.683 197 G HA2 0.010 3.969 3.960 -0.002 0.000 0.213 197 G HA3 0.010 3.969 3.960 -0.002 0.000 0.213 197 G C 1.360 176.325 174.900 0.109 0.000 1.142 197 G CA 0.498 45.648 45.100 0.084 0.000 0.793 197 G HN 0.407 nan 8.290 nan 0.000 0.534 198 A N 0.054 122.956 122.820 0.136 0.000 1.935 198 A HA 0.112 4.431 4.320 -0.002 0.000 0.214 198 A C 2.040 179.718 177.584 0.157 0.000 1.178 198 A CA 0.972 53.079 52.037 0.117 0.000 0.640 198 A CB -0.559 18.504 19.000 0.105 0.000 0.825 198 A HN 0.462 nan 8.150 nan 0.000 0.447 199 W N 1.061 122.370 121.300 0.015 0.000 2.381 199 W HA -0.122 4.538 4.660 -0.001 0.000 0.301 199 W C 2.298 178.828 176.519 0.019 0.000 1.205 199 W CA 1.846 59.207 57.345 0.027 0.000 1.285 199 W CB -0.459 29.019 29.460 0.029 0.000 1.133 199 W HN 0.405 nan 8.180 nan 0.000 0.521 200 A N 0.988 124.006 122.820 0.330 0.000 1.883 200 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 200 A C 2.210 179.856 177.584 0.103 0.000 1.186 200 A CA 2.969 55.127 52.037 0.202 0.000 0.624 200 A CB -1.338 17.743 19.000 0.135 0.000 0.822 200 A HN 0.275 nan 8.150 nan 0.000 0.444 201 A N -0.410 122.456 122.820 0.076 0.000 1.877 201 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 201 A C 2.197 179.776 177.584 -0.009 0.000 1.186 201 A CA 2.184 54.239 52.037 0.030 0.000 0.620 201 A CB -0.455 18.560 19.000 0.025 0.000 0.822 201 A HN 0.455 nan 8.150 nan 0.000 0.443 202 R N -0.310 120.165 120.500 -0.042 0.000 2.096 202 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 202 R C 2.036 178.267 176.300 -0.115 0.000 1.127 202 R CA 2.352 58.384 56.100 -0.113 0.000 0.968 202 R CB -1.136 29.039 30.300 -0.208 0.000 0.861 202 R HN 0.489 nan 8.270 nan 0.000 0.440 203 T N 0.181 114.682 114.554 -0.088 0.000 2.904 203 T HA -0.021 4.328 4.350 -0.002 0.000 0.267 203 T C 1.652 176.343 174.700 -0.015 0.000 1.059 203 T CA 1.247 63.315 62.100 -0.052 0.000 1.137 203 T CB -0.124 68.766 68.868 0.037 0.000 0.879 203 T HN 0.075 nan 8.240 nan 0.000 0.467 204 I N 1.268 121.839 120.570 0.002 0.000 2.315 204 I HA -0.067 4.102 4.170 -0.002 0.000 0.248 204 I C 1.565 177.677 176.117 -0.008 0.000 1.117 204 I CA 0.684 61.988 61.300 0.006 0.000 1.404 204 I CB -0.385 37.626 38.000 0.017 0.000 1.071 204 I HN 0.384 nan 8.210 nan 0.000 0.419 208 A N 1.449 124.273 122.820 0.005 0.000 1.970 208 A HA -0.115 4.203 4.320 -0.002 0.000 0.216 208 A C 1.924 179.522 177.584 0.024 0.000 1.170 208 A CA 1.488 53.534 52.037 0.015 0.000 0.645 208 A CB -0.248 18.758 19.000 0.010 0.000 0.816 208 A HN 0.341 nan 8.150 nan 0.000 0.447 209 Q N -0.158 119.652 119.800 0.015 0.000 2.046 209 Q HA -0.116 4.222 4.340 -0.002 0.000 0.200 209 Q C 1.942 177.978 176.000 0.060 0.000 0.975 209 Q CA 1.898 57.716 55.803 0.025 0.000 0.836 209 Q CB -0.170 28.569 28.738 0.002 0.000 0.896 209 Q HN 0.375 nan 8.270 nan 0.000 0.428 210 V N 1.244 121.188 119.914 0.051 0.000 2.295 210 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 210 V C 2.396 178.586 176.094 0.161 0.000 1.049 210 V CA 2.187 64.549 62.300 0.104 0.000 1.024 210 V CB -0.566 31.259 31.823 0.004 0.000 0.648 210 V HN 0.381 nan 8.190 nan 0.000 0.447 211 K N -0.169 120.289 120.400 0.095 0.000 2.032 211 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 211 K C 2.394 179.048 176.600 0.090 0.000 1.048 211 K CA 1.625 57.965 56.287 0.089 0.000 0.927 211 K CB -0.179 32.354 32.500 0.054 0.000 0.712 211 K HN 0.299 nan 8.250 nan 0.000 0.441 212 R N 0.306 120.850 120.500 0.075 0.000 2.105 212 R HA -0.182 4.157 4.340 -0.002 0.000 0.239 212 R C 2.496 178.848 176.300 0.087 0.000 1.135 212 R CA 1.964 58.104 56.100 0.066 0.000 0.967 212 R CB -0.189 30.141 30.300 0.050 0.000 0.861 212 R HN 0.407 nan 8.270 nan 0.000 0.442 213 Q N 0.164 120.047 119.800 0.138 0.000 2.084 213 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 213 Q C 1.861 177.960 176.000 0.164 0.000 0.978 213 Q CA 1.487 57.396 55.803 0.177 0.000 0.844 213 Q CB 0.061 28.994 28.738 0.325 0.000 0.898 213 Q HN 0.423 nan 8.270 nan 0.000 0.426 214 E N 0.231 120.551 120.200 0.200 0.000 2.110 214 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 214 E C 1.728 178.374 176.600 0.076 0.000 0.988 214 E CA 0.925 57.446 56.400 0.201 0.000 0.804 214 E CB 0.098 29.908 29.700 0.184 0.000 0.745 214 E HN 0.155 nan 8.360 nan 0.000 0.458 215 E N -0.053 120.181 120.200 0.058 0.000 2.285 215 E HA -0.060 4.289 4.350 -0.002 0.000 0.194 215 E C 1.807 178.408 176.600 0.003 0.000 0.997 215 E CA 0.244 56.660 56.400 0.027 0.000 0.845 215 E CB 0.252 29.972 29.700 0.032 0.000 0.782 215 E HN 0.024 nan 8.360 nan 0.000 0.491 216 V N 0.324 120.238 119.914 -0.000 0.000 2.323 216 V HA -0.171 3.948 4.120 -0.002 0.000 0.244 216 V C 2.238 178.289 176.094 -0.073 0.000 1.041 216 V CA 1.677 63.964 62.300 -0.022 0.000 1.025 216 V CB -0.723 31.096 31.823 -0.007 0.000 0.656 216 V HN 0.346 nan 8.190 nan 0.000 0.451 217 A N 0.058 122.788 122.820 -0.150 0.000 1.972 217 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 217 A C 2.190 179.647 177.584 -0.212 0.000 1.169 217 A CA 2.172 54.024 52.037 -0.309 0.000 0.635 217 A CB -0.446 18.088 19.000 -0.777 0.000 0.810 217 A HN 0.464 nan 8.150 nan 0.000 0.446 218 K N 0.383 120.701 120.400 -0.136 0.000 2.057 218 K HA 0.017 4.336 4.320 -0.002 0.000 0.207 218 K C 1.979 178.605 176.600 0.044 0.000 1.049 218 K CA 1.679 57.943 56.287 -0.037 0.000 0.931 218 K CB -0.590 31.896 32.500 -0.023 0.000 0.714 218 K HN 0.305 nan 8.250 nan 0.000 0.440 219 A N 0.628 123.452 122.820 0.007 0.000 1.877 219 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 219 A C 2.269 179.855 177.584 0.004 0.000 1.186 219 A CA 1.713 53.755 52.037 0.009 0.000 0.620 219 A CB -0.671 18.327 19.000 -0.003 0.000 0.822 219 A HN 0.344 nan 8.150 nan 0.000 0.443 220 I N -1.948 118.615 120.570 -0.012 0.000 2.286 220 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 220 I C 2.450 178.567 176.117 -0.001 0.000 1.115 220 I CA 1.589 62.876 61.300 -0.022 0.000 1.392 220 I CB -0.389 37.583 38.000 -0.047 0.000 1.065 220 I HN 0.545 nan 8.210 nan 0.000 0.418 221 Y N 2.079 122.309 120.300 -0.116 0.000 2.145 221 Y HA -0.305 4.244 4.550 -0.003 0.000 0.286 221 Y C 2.205 178.063 175.900 -0.071 0.000 1.145 221 Y CA 1.836 59.873 58.100 -0.106 0.000 1.148 221 Y CB -0.293 38.090 38.460 -0.128 0.000 0.981 221 Y HN 0.179 nan 8.280 nan 0.000 0.507 222 D N -0.151 120.225 120.400 -0.040 0.000 2.117 222 D HA -0.166 4.473 4.640 -0.002 0.000 0.198 222 D C 2.266 178.486 176.300 -0.133 0.000 0.982 222 D CA 1.308 55.239 54.000 -0.115 0.000 0.828 222 D CB -0.406 40.397 40.800 0.004 0.000 0.967 222 D HN 0.354 nan 8.370 nan 0.000 0.464 223 R N 0.464 120.913 120.500 -0.086 0.000 2.083 223 R HA -0.114 4.225 4.340 -0.002 0.000 0.237 223 R C 1.267 177.504 176.300 -0.105 0.000 1.137 223 R CA 0.876 56.930 56.100 -0.076 0.000 0.951 223 R CB 0.124 30.393 30.300 -0.051 0.000 0.851 223 R HN -0.069 nan 8.270 nan 0.000 0.434 227 S N 1.153 116.808 115.700 -0.074 0.000 2.389 227 S HA -0.157 4.312 4.470 -0.002 0.000 0.231 227 S C 2.011 176.577 174.600 -0.057 0.000 1.052 227 S CA 1.581 59.746 58.200 -0.059 0.000 1.053 227 S CB -0.808 62.358 63.200 -0.058 0.000 0.886 227 S HN 0.453 nan 8.310 nan 0.000 0.456 228 I N 1.744 122.272 120.570 -0.070 0.000 2.353 228 I HA -0.121 4.048 4.170 -0.002 0.000 0.248 228 I C 2.894 178.981 176.117 -0.050 0.000 1.119 228 I CA 1.433 62.697 61.300 -0.060 0.000 1.417 228 I CB -0.348 37.609 38.000 -0.071 0.000 1.078 228 I HN 0.395 nan 8.210 nan 0.000 0.421 229 E N 0.277 120.444 120.200 -0.055 0.000 2.051 229 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 229 E C 1.029 177.609 176.600 -0.034 0.000 0.991 229 E CA 0.802 57.177 56.400 -0.042 0.000 0.799 229 E CB 0.023 29.697 29.700 -0.044 0.000 0.748 229 E HN 0.534 nan 8.360 nan 0.000 0.449 267 A N 1.188 124.004 122.820 -0.007 0.000 1.859 267 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 267 A C 1.813 179.394 177.584 -0.005 0.000 1.198 267 A CA 1.756 53.791 52.037 -0.004 0.000 0.629 267 A CB -0.331 18.668 19.000 -0.003 0.000 0.830 267 A HN 0.244 nan 8.150 nan 0.000 0.446 268 R N -0.937 119.558 120.500 -0.009 0.000 2.293 268 R HA -0.011 4.328 4.340 -0.002 0.000 0.219 268 R C 1.766 178.055 176.300 -0.018 0.000 1.091 268 R CA 0.848 56.941 56.100 -0.011 0.000 1.004 268 R CB -0.962 29.329 30.300 -0.016 0.000 0.865 268 R HN 0.576 nan 8.270 nan 0.000 0.469 269 L N 0.468 121.679 121.223 -0.020 0.000 2.068 269 L HA -0.019 4.320 4.340 -0.002 0.000 0.204 269 L C 1.461 178.324 176.870 -0.012 0.000 1.076 269 L CA 1.803 56.626 54.840 -0.028 0.000 0.753 269 L CB -0.302 41.740 42.059 -0.029 0.000 0.910 269 L HN 0.131 nan 8.230 nan 0.000 0.439 270 E N -0.639 119.560 120.200 -0.002 0.000 2.152 270 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 270 E C 1.840 178.453 176.600 0.021 0.000 0.983 270 E CA 0.975 57.381 56.400 0.011 0.000 0.818 270 E CB -0.192 29.513 29.700 0.009 0.000 0.758 270 E HN 0.598 nan 8.360 nan 0.000 0.467 271 N N 1.167 119.877 118.700 0.016 0.000 2.011 271 N HA -0.236 4.503 4.740 -0.002 0.000 0.199 271 N C 1.846 177.383 175.510 0.044 0.000 1.047 271 N CA 1.267 54.331 53.050 0.024 0.000 0.863 271 N CB -0.224 38.271 38.487 0.014 0.000 1.056 271 N HN 0.067 nan 8.380 nan 0.000 0.427 272 L N 0.755 122.002 121.223 0.041 0.000 2.042 272 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 272 L C 2.399 179.379 176.870 0.183 0.000 1.076 272 L CA 1.706 56.596 54.840 0.083 0.000 0.749 272 L CB -0.691 41.358 42.059 -0.017 0.000 0.893 272 L HN 0.377 nan 8.230 nan 0.000 0.432 273 Q N -1.153 118.715 119.800 0.113 0.000 2.050 273 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 273 Q C 2.155 178.228 176.000 0.122 0.000 0.980 273 Q CA 1.974 57.863 55.803 0.144 0.000 0.840 273 Q CB -0.270 28.509 28.738 0.068 0.000 0.898 273 Q HN 0.685 nan 8.270 nan 0.000 0.424 274 A N -0.687 122.180 122.820 0.078 0.000 2.067 274 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 274 A C 1.954 179.566 177.584 0.046 0.000 1.156 274 A CA 1.065 53.133 52.037 0.052 0.000 0.683 274 A CB -0.249 18.773 19.000 0.037 0.000 0.808 274 A HN 0.332 nan 8.150 nan 0.000 0.455 275 V N -1.392 118.557 119.914 0.059 0.000 2.403 275 V HA 0.488 4.607 4.120 -0.002 0.000 0.239 275 V C 1.188 177.282 176.094 0.001 0.000 1.041 275 V CA 2.161 64.485 62.300 0.040 0.000 1.051 275 V CB -0.048 31.804 31.823 0.047 0.000 0.704 275 V HN 1.434 nan 8.190 nan 0.000 0.472 276 G N -0.069 108.723 108.800 -0.013 0.000 2.409 276 G HA2 -0.019 3.939 3.960 -0.002 0.000 0.421 276 G HA3 -0.019 3.939 3.960 -0.002 0.000 0.421 276 G C -3.039 171.642 174.900 -0.365 0.000 1.259 276 G CA -0.422 44.493 45.100 -0.307 0.000 1.011 276 G HN 0.479 nan 8.290 nan 0.000 0.497 277 P HA 0.520 nan 4.420 nan 0.000 0.271 277 P C -0.087 176.875 177.300 -0.564 0.000 1.218 277 P CA 0.541 63.321 63.100 -0.533 0.000 0.780 277 P CB 1.087 32.375 31.700 -0.686 0.000 0.901 278 A N 3.314 125.873 122.820 -0.434 0.000 2.309 278 A HA 0.471 4.790 4.320 -0.002 0.000 0.290 278 A C -0.748 176.561 177.584 -0.458 0.000 1.206 278 A CA -0.239 51.615 52.037 -0.305 0.000 0.850 278 A CB -0.686 18.235 19.000 -0.133 0.000 1.118 278 A HN 0.452 nan 8.150 nan 0.000 0.523 279 F N 2.514 122.411 119.950 -0.088 0.000 2.402 279 F HA 0.293 4.819 4.527 -0.002 0.000 0.355 279 F C 0.327 176.142 175.800 0.024 0.000 1.123 279 F CA -0.751 57.185 58.000 -0.107 0.000 1.021 279 F CB 1.716 40.619 39.000 -0.161 0.000 1.160 279 F HN 0.746 nan 8.300 nan 0.000 0.451 280 D N 2.293 122.830 120.400 0.228 0.000 2.398 280 D HA 0.041 4.680 4.640 -0.002 0.000 0.247 280 D C 1.202 177.623 176.300 0.202 0.000 1.227 280 D CA -0.565 53.537 54.000 0.170 0.000 0.980 280 D CB 0.626 41.492 40.800 0.111 0.000 1.106 280 D HN 0.457 nan 8.370 nan 0.000 0.493 281 L N -0.145 121.152 121.223 0.123 0.000 2.079 281 L HA -0.159 4.179 4.340 -0.002 0.000 0.210 281 L C 1.567 178.483 176.870 0.077 0.000 1.081 281 L CA 2.091 56.983 54.840 0.088 0.000 0.752 281 L CB -0.791 41.299 42.059 0.051 0.000 0.896 281 L HN 0.593 nan 8.230 nan 0.000 0.433 282 D N -2.053 118.400 120.400 0.087 0.000 2.144 282 D HA -0.309 4.329 4.640 -0.002 0.000 0.199 282 D C 2.036 178.388 176.300 0.087 0.000 0.984 282 D CA 1.353 55.393 54.000 0.066 0.000 0.834 282 D CB -0.249 40.590 40.800 0.064 0.000 0.955 282 D HN 0.545 nan 8.370 nan 0.000 0.465 283 Y N 1.187 121.509 120.300 0.038 0.000 2.128 283 Y HA -0.217 4.332 4.550 -0.002 0.000 0.284 283 Y C 1.734 177.603 175.900 -0.052 0.000 1.154 283 Y CA 1.985 60.095 58.100 0.016 0.000 1.149 283 Y CB -0.321 38.203 38.460 0.106 0.000 0.976 283 Y HN -0.016 nan 8.280 nan 0.000 0.505 284 D N -0.272 120.068 120.400 -0.099 0.000 2.117 284 D HA -0.167 4.471 4.640 -0.002 0.000 0.198 284 D C 2.117 178.308 176.300 -0.181 0.000 0.982 284 D CA 1.415 55.299 54.000 -0.193 0.000 0.828 284 D CB -0.360 40.427 40.800 -0.023 0.000 0.967 284 D HN 0.500 nan 8.370 nan 0.000 0.464 285 Q N 0.393 120.132 119.800 -0.101 0.000 2.112 285 Q HA -0.142 4.197 4.340 -0.002 0.000 0.206 285 Q C 1.806 177.730 176.000 -0.127 0.000 0.987 285 Q CA 1.155 56.904 55.803 -0.090 0.000 0.858 285 Q CB 0.043 28.749 28.738 -0.053 0.000 0.905 285 Q HN 0.194 nan 8.270 nan 0.000 0.420 286 N N -0.103 118.498 118.700 -0.165 0.000 2.244 286 N HA -0.113 4.626 4.740 -0.002 0.000 0.183 286 N C 1.538 176.907 175.510 -0.235 0.000 1.016 286 N CA 0.809 53.752 53.050 -0.178 0.000 0.866 286 N CB -0.110 38.286 38.487 -0.152 0.000 0.980 286 N HN 0.065 nan 8.380 nan 0.000 0.430 287 R N 1.307 121.590 120.500 -0.362 0.000 2.082 287 R HA 0.080 4.419 4.340 -0.002 0.000 0.234 287 R C 0.929 177.115 176.300 -0.190 0.000 1.136 287 R CA 1.141 57.036 56.100 -0.343 0.000 0.935 287 R CB -0.918 29.110 30.300 -0.454 0.000 0.842 287 R HN 0.219 nan 8.270 nan 0.000 0.430 291 N N 0.241 118.921 118.700 -0.033 0.000 2.036 291 N HA -0.211 4.528 4.740 -0.002 0.000 0.195 291 N C 1.561 177.079 175.510 0.014 0.000 1.037 291 N CA 2.891 55.931 53.050 -0.016 0.000 0.855 291 N CB 0.061 38.530 38.487 -0.030 0.000 1.033 291 N HN 0.536 nan 8.380 nan 0.000 0.423 292 T N -1.434 113.130 114.554 0.016 0.000 2.951 292 T HA -0.010 4.339 4.350 -0.002 0.000 0.268 292 T C 1.706 176.469 174.700 0.106 0.000 1.073 292 T CA 0.506 62.622 62.100 0.026 0.000 1.134 292 T CB -0.174 68.680 68.868 -0.023 0.000 0.884 292 T HN -0.043 nan 8.240 nan 0.000 0.479 293 L N 2.137 123.413 121.223 0.088 0.000 2.141 293 L HA 0.155 4.494 4.340 -0.002 0.000 0.209 293 L C 2.220 179.282 176.870 0.320 0.000 1.094 293 L CA 1.331 56.251 54.840 0.132 0.000 0.763 293 L CB -1.385 40.639 42.059 -0.059 0.000 0.908 293 L HN 0.418 nan 8.230 nan 0.000 0.437 294 N N -1.381 117.418 118.700 0.166 0.000 2.331 294 N HA -0.116 4.623 4.740 -0.002 0.000 0.180 294 N C 1.813 177.390 175.510 0.112 0.000 1.019 294 N CA 0.699 53.828 53.050 0.131 0.000 0.881 294 N CB 0.102 38.625 38.487 0.060 0.000 0.972 294 N HN 0.083 nan 8.380 nan 0.000 0.435 295 V N 0.601 120.577 119.914 0.103 0.000 2.380 295 V HA -0.130 3.989 4.120 -0.002 0.000 0.251 295 V C 1.266 177.362 176.094 0.003 0.000 1.063 295 V CA 1.405 63.731 62.300 0.043 0.000 1.055 295 V CB -1.528 30.310 31.823 0.026 0.000 0.657 295 V HN 0.560 nan 8.190 nan 0.000 0.455 296 G N 0.381 109.223 108.800 0.070 0.000 2.733 296 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 296 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 296 G C -2.533 171.936 174.900 -0.719 0.000 1.373 296 G CA -0.476 44.465 45.100 -0.265 0.000 0.838 296 G HN 0.384 nan 8.290 nan 0.000 0.588 297 P HA 0.394 nan 4.420 nan 0.000 0.274 297 P C 0.525 177.500 177.300 -0.541 0.000 1.246 297 P CA 0.291 62.659 63.100 -1.221 0.000 0.795 297 P CB 0.622 31.596 31.700 -1.209 0.000 1.006 298 T N -0.952 113.389 114.554 -0.355 0.000 2.806 298 T HA 0.521 4.869 4.350 -0.002 0.000 0.290 298 T C 0.099 174.726 174.700 -0.122 0.000 0.966 298 T CA -0.731 61.256 62.100 -0.188 0.000 1.060 298 T CB -0.052 68.742 68.868 -0.123 0.000 0.927 298 T HN 0.209 nan 8.240 nan 0.000 0.485 299 L N 2.820 123.999 121.223 -0.074 0.000 2.435 299 L HA 0.393 4.731 4.340 -0.002 0.000 0.253 299 L C -0.217 176.678 176.870 0.042 0.000 1.087 299 L CA -0.861 53.977 54.840 -0.003 0.000 0.950 299 L CB 0.537 42.579 42.059 -0.028 0.000 1.304 299 L HN 0.631 nan 8.230 nan 0.000 0.453 300 D N 3.660 124.118 120.400 0.097 0.000 2.325 300 D HA 0.191 4.830 4.640 -0.002 0.000 0.251 300 D C -1.470 174.946 176.300 0.193 0.000 1.196 300 D CA -1.544 52.531 54.000 0.125 0.000 0.866 300 D CB 1.635 42.520 40.800 0.143 0.000 1.101 300 D HN 0.175 nan 8.370 nan 0.000 0.476 301 P HA 0.073 nan 4.420 nan 0.000 0.240 301 P C 0.972 178.198 177.300 -0.122 0.000 1.190 301 P CA 0.230 63.302 63.100 -0.046 0.000 0.781 301 P CB 0.491 32.153 31.700 -0.063 0.000 0.931 302 R N -0.183 120.315 120.500 -0.003 0.000 2.237 302 R HA 0.052 4.391 4.340 -0.002 0.000 0.219 302 R C 0.911 177.188 176.300 -0.038 0.000 1.080 302 R CA 0.277 56.364 56.100 -0.023 0.000 0.995 302 R CB -1.268 29.045 30.300 0.022 0.000 0.875 302 R HN 0.323 nan 8.270 nan 0.000 0.462 303 F N -0.260 119.653 119.950 -0.062 0.000 2.490 303 F HA 0.203 4.729 4.527 -0.002 0.000 0.336 303 F C 0.454 176.190 175.800 -0.107 0.000 1.178 303 F CA -1.010 56.944 58.000 -0.077 0.000 1.301 303 F CB 0.386 39.351 39.000 -0.058 0.000 1.175 303 F HN -0.155 nan 8.300 nan 0.000 0.593 304 Q N 0.354 120.164 119.800 0.016 0.000 2.215 304 Q HA 0.314 4.653 4.340 -0.002 0.000 0.256 304 Q C -0.377 175.552 176.000 -0.119 0.000 0.972 304 Q CA -0.605 55.094 55.803 -0.173 0.000 0.889 304 Q CB 1.896 30.454 28.738 -0.300 0.000 1.281 304 Q HN 0.980 nan 8.270 nan 0.000 0.456 305 T N 2.082 116.498 114.554 -0.229 0.000 3.209 305 T HA 0.239 4.588 4.350 -0.002 0.000 0.295 305 T C -1.704 172.859 174.700 -0.229 0.000 0.977 305 T CA -0.109 61.935 62.100 -0.093 0.000 0.922 305 T CB 0.124 68.984 68.868 -0.014 0.000 1.152 305 T HN 0.548 nan 8.240 nan 0.000 0.527 306 Y N -0.215 119.773 120.300 -0.520 0.000 2.656 306 Y HA 0.752 5.301 4.550 -0.002 0.000 0.334 306 Y C -1.101 174.551 175.900 -0.414 0.000 1.179 306 Y CA -1.874 55.866 58.100 -0.600 0.000 1.050 306 Y CB 0.772 38.435 38.460 -1.328 0.000 1.308 306 Y HN 0.072 nan 8.280 nan 0.000 0.456 307 R N 0.296 120.593 120.500 -0.339 0.000 2.854 307 R HA 0.650 4.989 4.340 -0.002 0.000 0.271 307 R C -2.046 174.298 176.300 0.074 0.000 0.994 307 R CA -0.956 54.975 56.100 -0.281 0.000 0.945 307 R CB 1.662 31.853 30.300 -0.181 0.000 1.194 307 R HN 0.669 nan 8.270 nan 0.000 0.476 308 Y N 1.069 121.456 120.300 0.144 0.000 2.310 308 Y HA 0.312 4.861 4.550 -0.002 0.000 0.326 308 Y C 0.917 176.874 175.900 0.095 0.000 1.151 308 Y CA -0.744 57.466 58.100 0.184 0.000 1.195 308 Y CB 1.638 40.205 38.460 0.178 0.000 1.210 308 Y HN 0.527 nan 8.280 nan 0.000 0.483 309 L N 1.626 123.026 121.223 0.295 0.000 2.537 309 L HA 0.308 4.647 4.340 -0.002 0.000 0.224 309 L C 0.440 177.389 176.870 0.131 0.000 1.065 309 L CA 0.207 55.148 54.840 0.168 0.000 0.860 309 L CB 0.516 42.659 42.059 0.139 0.000 1.086 309 L HN 0.406 nan 8.230 nan 0.000 0.482 310 R N 0.280 120.871 120.500 0.151 0.000 2.500 310 R HA 0.336 4.675 4.340 -0.002 0.000 0.299 310 R C -1.137 175.097 176.300 -0.110 0.000 1.038 310 R CA -0.274 55.849 56.100 0.038 0.000 0.903 310 R CB 1.535 31.864 30.300 0.048 0.000 1.177 310 R HN -0.179 nan 8.270 nan 0.000 0.455 311 T N 6.166 120.539 114.554 -0.301 0.000 2.856 311 T HA 0.282 4.631 4.350 -0.002 0.000 0.292 311 T C -2.436 172.043 174.700 -0.369 0.000 0.980 311 T CA -1.242 60.434 62.100 -0.708 0.000 1.091 311 T CB 1.371 69.923 68.868 -0.526 0.000 0.936 311 T HN 0.433 nan 8.240 nan 0.000 0.503 312 P HA 0.126 nan 4.420 nan 0.000 0.265 312 P C -0.232 177.006 177.300 -0.102 0.000 1.187 312 P CA 0.179 63.197 63.100 -0.136 0.000 0.766 312 P CB 0.505 32.157 31.700 -0.081 0.000 0.820 313 E N 1.343 121.513 120.200 -0.051 0.000 2.393 313 E HA 0.207 4.556 4.350 -0.002 0.000 0.273 313 E C -0.487 176.107 176.600 -0.010 0.000 0.918 313 E CA -0.832 55.548 56.400 -0.033 0.000 0.773 313 E CB 1.233 30.916 29.700 -0.028 0.000 1.275 313 E HN 0.416 nan 8.360 nan 0.000 0.451 314 E N 2.836 123.027 120.200 -0.015 0.000 2.493 314 E HA 0.052 4.401 4.350 -0.002 0.000 0.255 314 E C -1.924 174.694 176.600 0.030 0.000 0.999 314 E CA -0.963 55.426 56.400 -0.017 0.000 0.934 314 E CB 0.038 29.708 29.700 -0.050 0.000 0.940 314 E HN 0.078 nan 8.360 nan 0.000 0.473 315 P HA -0.070 nan 4.420 nan 0.000 0.269 315 P C 0.687 178.109 177.300 0.204 0.000 1.209 315 P CA 0.088 63.288 63.100 0.167 0.000 0.776 315 P CB 0.839 32.716 31.700 0.294 0.000 0.876 316 V N -0.657 119.363 119.914 0.177 0.000 3.608 316 V HA 0.146 4.265 4.120 -0.002 0.000 0.269 316 V C 0.547 176.794 176.094 0.255 0.000 1.245 316 V CA 0.793 63.198 62.300 0.174 0.000 1.138 316 V CB -1.237 30.643 31.823 0.095 0.000 0.841 316 V HN 0.706 nan 8.190 nan 0.000 0.451 317 K N -0.351 120.214 120.400 0.275 0.000 2.568 317 K HA 0.506 4.824 4.320 -0.002 0.000 0.273 317 K C -0.751 175.765 176.600 -0.139 0.000 0.951 317 K CA -1.024 55.328 56.287 0.109 0.000 0.854 317 K CB 1.748 34.253 32.500 0.010 0.000 1.424 317 K HN 0.062 nan 8.250 nan 0.000 0.427 318 R N 0.873 120.971 120.500 -0.670 0.000 2.827 318 R HA 0.039 4.378 4.340 -0.002 0.000 0.269 318 R C -0.125 175.942 176.300 -0.389 0.000 1.048 318 R CA 0.064 55.608 56.100 -0.927 0.000 1.173 318 R CB 0.324 30.032 30.300 -0.986 0.000 1.070 318 R HN 0.604 nan 8.270 nan 0.000 0.498 319 D N 0.000 120.208 120.400 -0.320 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 319 D CA 0.000 53.906 54.000 -0.156 0.000 0.868 319 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683