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 1wss_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.087 52.037 0.083 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 N N 0.528 119.261 118.700 0.055 0.000 2.443 2 N HA 0.632 5.371 4.740 -0.002 0.000 0.269 2 N C -0.339 175.204 175.510 0.055 0.000 0.985 2 N CA 0.198 53.274 53.050 0.043 0.000 0.921 2 N CB 1.987 40.496 38.487 0.038 0.000 1.195 2 N HN 1.036 nan 8.380 nan 0.000 0.492 3 A N 1.599 124.451 122.820 0.053 0.000 2.299 3 A HA 0.519 4.838 4.320 -0.002 0.000 0.332 3 A C -0.366 177.283 177.584 0.108 0.000 1.131 3 A CA -0.682 51.407 52.037 0.087 0.000 0.844 3 A CB 0.587 19.634 19.000 0.077 0.000 1.251 3 A HN 0.576 nan 8.150 nan 0.000 0.486 4 F N 2.187 122.141 119.950 0.007 0.000 2.549 4 F HA 0.308 4.834 4.527 -0.002 0.000 0.400 4 F C 0.465 176.266 175.800 0.001 0.000 1.011 4 F CA 0.891 58.893 58.000 0.004 0.000 1.148 4 F CB -0.947 38.055 39.000 0.004 0.000 0.993 4 F HN 0.622 nan 8.300 nan 0.000 0.540 9 R N 1.283 121.738 120.500 -0.074 0.000 2.441 9 R HA 0.522 4.861 4.340 -0.002 0.000 0.284 9 R C -1.930 174.329 176.300 -0.069 0.000 1.070 9 R CA -1.468 54.593 56.100 -0.065 0.000 1.047 9 R CB -0.136 30.128 30.300 -0.060 0.000 1.016 9 R HN -0.104 nan 8.270 nan 0.000 0.477 10 P HA -0.001 nan 4.420 nan 0.000 0.270 10 P C -0.108 177.135 177.300 -0.094 0.000 1.227 10 P CA -0.150 62.902 63.100 -0.078 0.000 0.788 10 P CB 0.386 32.042 31.700 -0.073 0.000 0.926 11 G N 0.034 108.763 108.800 -0.117 0.000 2.491 11 G HA2 0.402 4.361 3.960 -0.002 0.000 0.242 11 G HA3 0.402 4.361 3.960 -0.002 0.000 0.242 11 G C -0.593 174.208 174.900 -0.164 0.000 1.266 11 G CA -0.061 44.949 45.100 -0.151 0.000 0.844 11 G HN 0.453 nan 8.290 nan 0.000 0.571 12 S N 1.510 117.108 115.700 -0.169 0.000 2.750 12 S HA 0.348 4.817 4.470 -0.002 0.000 0.276 12 S C -0.198 174.292 174.600 -0.183 0.000 1.165 12 S CA -0.789 57.315 58.200 -0.161 0.000 1.047 12 S CB 0.698 63.837 63.200 -0.102 0.000 1.056 12 S HN 0.750 nan 8.310 nan 0.000 0.481 22 c N 0.078 118.944 118.600 0.444 0.000 2.411 22 c HA 0.914 5.483 4.570 -0.002 0.000 0.330 22 c C 1.003 175.400 174.090 0.512 0.000 1.224 22 c CA -0.481 56.056 56.329 0.346 0.000 1.770 22 c CB 1.020 43.653 42.510 0.206 0.000 2.297 22 c HN 0.888 nan 8.230 nan 0.000 0.507 23 S N 2.690 118.586 115.700 0.327 0.000 2.634 23 S HA 0.510 4.979 4.470 -0.002 0.000 0.261 23 S C -0.175 174.441 174.600 0.027 0.000 1.271 23 S CA -0.337 58.047 58.200 0.307 0.000 0.985 23 S CB 0.322 63.619 63.200 0.162 0.000 0.968 23 S HN 1.056 nan 8.310 nan 0.000 0.568 31 F N 2.160 121.978 119.950 -0.220 0.000 2.416 31 F HA 0.163 4.689 4.527 -0.002 0.000 0.296 31 F C 1.711 177.437 175.800 -0.122 0.000 1.099 31 F CA 1.131 59.026 58.000 -0.174 0.000 1.427 31 F CB -0.169 38.718 39.000 -0.188 0.000 1.079 31 F HN -0.049 nan 8.300 nan 0.000 0.536 32 K N -0.873 119.539 120.400 0.020 0.000 10.392 32 K HA -0.350 3.969 4.320 -0.002 0.000 0.519 32 K C 0.410 177.023 176.600 0.022 0.000 0.376 32 K CA 1.960 58.244 56.287 -0.004 0.000 1.951 32 K CB -1.693 30.800 32.500 -0.013 0.000 0.744 32 K HN 0.320 nan 8.250 nan 0.000 1.160 33 D N 1.065 121.492 120.400 0.046 0.000 2.472 33 D HA 0.350 4.989 4.640 -0.002 0.000 0.237 33 D C 0.211 176.536 176.300 0.041 0.000 1.141 33 D CA 0.775 54.799 54.000 0.039 0.000 0.875 33 D CB 0.860 41.684 40.800 0.039 0.000 1.192 33 D HN 0.418 nan 8.370 nan 0.000 0.450 37 T N 1.900 116.382 114.554 -0.120 0.000 2.777 37 T HA -0.064 4.285 4.350 -0.002 0.000 0.266 37 T C 1.520 176.296 174.700 0.126 0.000 1.040 37 T CA 1.363 63.410 62.100 -0.088 0.000 1.141 37 T CB -0.018 68.777 68.868 -0.122 0.000 0.868 37 T HN 0.162 nan 8.240 nan 0.000 0.444 38 K N 0.616 121.130 120.400 0.190 0.000 2.057 38 K HA 0.032 4.351 4.320 -0.002 0.000 0.206 38 K C 2.157 178.879 176.600 0.204 0.000 1.050 38 K CA 0.778 57.242 56.287 0.295 0.000 0.935 38 K CB -0.379 32.252 32.500 0.218 0.000 0.715 38 K HN 0.112 nan 8.250 nan 0.000 0.439 39 L N 0.672 121.948 121.223 0.089 0.000 2.127 39 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 39 L C 1.887 178.787 176.870 0.049 0.000 1.089 39 L CA 1.537 56.404 54.840 0.044 0.000 0.757 39 L CB -0.384 41.672 42.059 -0.005 0.000 0.899 39 L HN 0.127 nan 8.230 nan 0.000 0.434 40 F N -1.780 118.097 119.950 -0.122 0.000 2.219 40 F HA -0.113 4.413 4.527 -0.002 0.000 0.294 40 F C 2.181 178.066 175.800 0.142 0.000 1.086 40 F CA 1.184 59.117 58.000 -0.111 0.000 1.330 40 F CB -0.638 38.079 39.000 -0.472 0.000 1.047 40 F HN 0.199 nan 8.300 nan 0.000 0.495 41 W N 2.821 124.093 121.300 -0.046 0.000 2.402 41 W HA -0.160 4.499 4.660 -0.002 0.000 0.286 41 W C 2.105 178.621 176.519 -0.006 0.000 1.221 41 W CA 2.104 59.459 57.345 0.016 0.000 1.257 41 W CB -0.174 29.497 29.460 0.353 0.000 1.120 41 W HN 0.195 nan 8.180 nan 0.000 0.551 42 I N -0.829 119.778 120.570 0.061 0.000 2.194 42 I HA -0.320 3.849 4.170 -0.002 0.000 0.246 42 I C 2.135 178.158 176.117 -0.156 0.000 1.093 42 I CA 1.810 63.092 61.300 -0.029 0.000 1.355 42 I CB -1.323 36.688 38.000 0.017 0.000 1.046 42 I HN -0.238 nan 8.210 nan 0.000 0.413 43 S N -0.117 115.471 115.700 -0.186 0.000 2.387 43 S HA -0.076 4.393 4.470 -0.002 0.000 0.221 43 S C 1.943 176.362 174.600 -0.302 0.000 1.041 43 S CA 0.552 58.633 58.200 -0.199 0.000 0.959 43 S CB -0.565 62.553 63.200 -0.137 0.000 0.843 43 S HN 0.512 nan 8.310 nan 0.000 0.488 44 Y N 3.259 123.201 120.300 -0.596 0.000 2.151 44 Y HA -0.230 4.319 4.550 -0.002 0.000 0.284 44 Y C 2.440 177.956 175.900 -0.640 0.000 1.166 44 Y CA 1.667 59.365 58.100 -0.670 0.000 1.163 44 Y CB -0.321 37.497 38.460 -1.070 0.000 0.974 44 Y HN 0.364 nan 8.280 nan 0.000 0.511 45 S N -2.005 113.192 115.700 -0.839 0.000 2.556 45 S HA 0.022 4.491 4.470 -0.002 0.000 0.216 45 S C 1.421 175.742 174.600 -0.465 0.000 0.970 45 S CA 0.429 58.123 58.200 -0.843 0.000 0.912 45 S CB -0.138 62.278 63.200 -1.306 0.000 0.790 45 S HN 0.496 nan 8.310 nan 0.000 0.504 46 D N 2.202 122.386 120.400 -0.361 0.000 2.178 46 D HA 0.153 4.792 4.640 -0.002 0.000 0.201 46 D C 0.983 177.180 176.300 -0.173 0.000 0.980 46 D CA 1.472 55.345 54.000 -0.211 0.000 0.842 46 D CB -0.461 40.243 40.800 -0.159 0.000 0.948 46 D HN 0.713 nan 8.370 nan 0.000 0.472 47 G N 0.718 109.390 108.800 -0.213 0.000 2.981 47 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.686 47 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.686 47 G C -0.607 174.228 174.900 -0.109 0.000 1.068 47 G CA -0.192 44.811 45.100 -0.162 0.000 0.806 47 G HN 0.364 nan 8.290 nan 0.000 0.568 48 D N 1.892 122.232 120.400 -0.100 0.000 2.342 48 D HA 0.370 5.009 4.640 -0.002 0.000 0.260 48 D C 1.568 177.840 176.300 -0.046 0.000 1.278 48 D CA -0.165 53.796 54.000 -0.065 0.000 0.910 48 D CB 0.778 41.538 40.800 -0.068 0.000 1.079 48 D HN 0.390 nan 8.370 nan 0.000 0.496 49 Q N 2.169 121.964 119.800 -0.009 0.000 2.515 49 Q HA 0.049 4.388 4.340 -0.002 0.000 0.212 49 Q C 1.183 177.138 176.000 -0.076 0.000 0.970 49 Q CA 0.371 56.181 55.803 0.011 0.000 0.941 49 Q CB -0.065 28.759 28.738 0.144 0.000 0.998 49 Q HN 0.555 nan 8.270 nan 0.000 0.518 50 c N -0.815 117.740 118.600 -0.075 0.000 2.697 50 c HA 0.313 4.882 4.570 -0.002 0.000 0.267 50 c C 2.237 176.249 174.090 -0.130 0.000 1.278 50 c CA 0.094 56.344 56.329 -0.131 0.000 1.708 50 c CB -0.985 41.490 42.510 -0.058 0.000 1.860 50 c HN 0.601 nan 8.230 nan 0.000 0.589 51 A N 0.977 123.734 122.820 -0.104 0.000 1.972 51 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 51 A C 2.162 179.688 177.584 -0.098 0.000 1.169 51 A CA 2.099 54.083 52.037 -0.088 0.000 0.635 51 A CB -0.467 18.490 19.000 -0.071 0.000 0.810 51 A HN 0.573 nan 8.150 nan 0.000 0.446 52 S N -0.142 115.480 115.700 -0.130 0.000 2.481 52 S HA 0.053 4.522 4.470 -0.002 0.000 0.231 52 S C 0.764 175.283 174.600 -0.135 0.000 0.996 52 S CA 0.726 58.850 58.200 -0.125 0.000 0.942 52 S CB -0.269 62.844 63.200 -0.146 0.000 0.768 52 S HN 0.688 nan 8.310 nan 0.000 0.520 53 S N 1.431 117.035 115.700 -0.160 0.000 3.797 53 S HA -0.069 4.400 4.470 -0.002 0.000 0.374 53 S C -1.152 173.351 174.600 -0.161 0.000 0.970 53 S CA 0.647 58.763 58.200 -0.139 0.000 1.177 53 S CB -1.199 61.945 63.200 -0.093 0.000 0.891 53 S HN 0.563 nan 8.310 nan 0.000 0.491 54 P HA 0.055 nan 4.420 nan 0.000 0.221 54 P C 0.203 177.426 177.300 -0.127 0.000 1.150 54 P CA 0.475 63.429 63.100 -0.243 0.000 0.800 54 P CB -0.235 31.143 31.700 -0.538 0.000 0.787 55 c N 2.613 121.147 118.600 -0.111 0.000 2.619 55 c HA 0.207 4.776 4.570 -0.002 0.000 0.389 55 c C 1.139 175.189 174.090 -0.066 0.000 1.314 55 c CA -0.460 55.850 56.329 -0.032 0.000 1.678 55 c CB -1.767 40.752 42.510 0.015 0.000 2.398 55 c HN 0.335 nan 8.230 nan 0.000 0.582 56 Q N 1.822 121.573 119.800 -0.081 0.000 2.272 56 Q HA 0.210 4.549 4.340 -0.002 0.000 0.192 56 Q C 0.544 176.385 176.000 -0.265 0.000 1.059 56 Q CA -0.551 55.168 55.803 -0.139 0.000 1.084 56 Q CB 0.310 28.979 28.738 -0.114 0.000 1.139 56 Q HN 0.691 nan 8.270 nan 0.000 0.593 57 N N -0.119 118.365 118.700 -0.361 0.000 2.708 57 N HA -0.234 4.505 4.740 -0.002 0.000 0.251 57 N C 0.224 175.481 175.510 -0.421 0.000 1.017 57 N CA 1.107 53.790 53.050 -0.611 0.000 0.742 57 N CB -1.310 36.214 38.487 -1.604 0.000 0.943 57 N HN 1.009 nan 8.380 nan 0.000 0.539 58 G N -2.007 106.669 108.800 -0.206 0.000 2.160 58 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 58 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 58 G C 0.627 175.490 174.900 -0.061 0.000 1.022 58 G CA 0.619 45.657 45.100 -0.103 0.000 0.741 58 G HN 0.839 nan 8.290 nan 0.000 0.508 59 G N -0.850 107.908 108.800 -0.070 0.000 2.588 59 G HA2 0.601 4.560 3.960 -0.002 0.000 0.281 59 G HA3 0.601 4.560 3.960 -0.002 0.000 0.281 59 G C -0.000 174.918 174.900 0.030 0.000 1.236 59 G CA 0.445 45.549 45.100 0.008 0.000 0.969 59 G HN 0.904 nan 8.290 nan 0.000 0.504 60 S N -1.333 114.424 115.700 0.096 0.000 2.552 60 S HA 0.337 4.806 4.470 -0.002 0.000 0.314 60 S C -0.482 174.205 174.600 0.144 0.000 1.099 60 S CA -0.514 57.725 58.200 0.066 0.000 1.070 60 S CB 1.246 64.441 63.200 -0.008 0.000 0.998 60 S HN 0.748 nan 8.310 nan 0.000 0.474 61 c N 4.390 123.037 118.600 0.079 0.000 2.452 61 c HA 0.593 5.162 4.570 -0.002 0.000 0.379 61 c C -0.159 174.000 174.090 0.116 0.000 1.275 61 c CA -0.362 56.038 56.329 0.118 0.000 2.056 61 c CB -0.208 42.306 42.510 0.007 0.000 2.506 61 c HN 0.714 nan 8.230 nan 0.000 0.560 62 K N 4.362 124.888 120.400 0.210 0.000 2.535 62 K HA 0.272 4.591 4.320 -0.002 0.000 0.253 62 K C -0.771 175.926 176.600 0.161 0.000 0.953 62 K CA -0.170 56.215 56.287 0.164 0.000 0.863 62 K CB 1.193 33.861 32.500 0.280 0.000 1.111 62 K HN 0.952 nan 8.250 nan 0.000 0.431 63 D N 2.349 122.806 120.400 0.094 0.000 2.423 63 D HA 0.064 4.703 4.640 -0.002 0.000 0.238 63 D C -0.346 175.994 176.300 0.068 0.000 1.142 63 D CA 0.719 54.768 54.000 0.081 0.000 0.884 63 D CB 0.782 41.599 40.800 0.029 0.000 1.199 63 D HN 0.265 nan 8.370 nan 0.000 0.438 64 Q N 1.441 121.277 119.800 0.060 0.000 2.693 64 Q HA 0.333 4.672 4.340 -0.002 0.000 0.306 64 Q C -0.714 175.291 176.000 0.008 0.000 0.969 64 Q CA -0.901 54.919 55.803 0.029 0.000 0.757 64 Q CB 0.746 29.498 28.738 0.024 0.000 1.494 64 Q HN 0.463 nan 8.270 nan 0.000 0.459 65 L N 2.925 124.144 121.223 -0.007 0.000 2.456 65 L HA 0.029 4.368 4.340 -0.002 0.000 0.277 65 L C 0.245 177.106 176.870 -0.015 0.000 1.124 65 L CA 0.385 55.213 54.840 -0.019 0.000 0.880 65 L CB 0.002 42.048 42.059 -0.021 0.000 1.192 65 L HN 0.563 nan 8.230 nan 0.000 0.463 66 Q N 1.335 121.128 119.800 -0.013 0.000 2.475 66 Q HA -0.209 4.130 4.340 -0.002 0.000 0.280 66 Q C -0.203 175.802 176.000 0.008 0.000 1.234 66 Q CA 1.099 56.901 55.803 -0.003 0.000 0.873 66 Q CB -1.467 27.264 28.738 -0.011 0.000 1.256 66 Q HN 0.939 nan 8.270 nan 0.000 0.475 67 S N -2.187 113.532 115.700 0.033 0.000 2.688 67 S HA 0.737 5.206 4.470 -0.002 0.000 0.266 67 S C -1.077 173.578 174.600 0.091 0.000 1.061 67 S CA -0.613 57.593 58.200 0.009 0.000 0.844 67 S CB 1.450 64.596 63.200 -0.091 0.000 1.103 67 S HN 0.505 nan 8.310 nan 0.000 0.471 68 Y N -1.039 119.260 120.300 -0.002 0.000 2.715 68 Y HA 0.920 5.469 4.550 -0.002 0.000 0.331 68 Y C -1.397 174.514 175.900 0.018 0.000 1.197 68 Y CA -1.658 56.450 58.100 0.013 0.000 1.079 68 Y CB 0.904 39.372 38.460 0.013 0.000 1.298 68 Y HN 0.810 nan 8.280 nan 0.000 0.477 69 I N 1.554 122.247 120.570 0.205 0.000 2.569 69 I HA 0.404 4.573 4.170 -0.002 0.000 0.290 69 I C -1.323 174.944 176.117 0.249 0.000 1.088 69 I CA -0.710 60.646 61.300 0.094 0.000 1.047 69 I CB 2.071 40.101 38.000 0.049 0.000 1.237 69 I HN 0.686 nan 8.210 nan 0.000 0.421 70 c N 5.608 124.297 118.600 0.147 0.000 2.295 70 c HA 0.536 5.105 4.570 -0.002 0.000 0.331 70 c C -0.282 173.850 174.090 0.070 0.000 1.280 70 c CA -0.435 56.011 56.329 0.194 0.000 1.746 70 c CB -0.040 42.572 42.510 0.169 0.000 2.328 70 c HN 0.396 nan 8.230 nan 0.000 0.521 71 F N 2.292 122.270 119.950 0.046 0.000 2.385 71 F HA 0.427 4.953 4.527 -0.002 0.000 0.360 71 F C 0.749 176.571 175.800 0.036 0.000 1.122 71 F CA -0.360 57.662 58.000 0.037 0.000 1.090 71 F CB 0.553 39.570 39.000 0.028 0.000 1.150 71 F HN 0.550 nan 8.300 nan 0.000 0.472 72 c N 3.451 122.151 118.600 0.166 0.000 2.328 72 c HA 0.604 5.173 4.570 -0.002 0.000 0.378 72 c C 0.513 174.705 174.090 0.169 0.000 1.249 72 c CA -1.193 55.225 56.329 0.148 0.000 2.204 72 c CB 1.042 43.643 42.510 0.152 0.000 2.218 72 c HN 0.625 nan 8.230 nan 0.000 0.564 73 L N 1.557 122.909 121.223 0.215 0.000 2.418 73 L HA 0.236 4.575 4.340 -0.002 0.000 0.265 73 L C -1.285 175.692 176.870 0.178 0.000 1.143 73 L CA -1.136 53.831 54.840 0.212 0.000 0.809 73 L CB 0.546 42.777 42.059 0.288 0.000 1.124 73 L HN 0.458 nan 8.230 nan 0.000 0.456 74 P HA -0.286 nan 4.420 nan 0.000 0.219 74 P C 0.840 178.103 177.300 -0.062 0.000 1.161 74 P CA 1.800 64.910 63.100 0.017 0.000 0.909 74 P CB 0.136 31.836 31.700 0.000 0.000 0.793 75 A N -3.024 119.685 122.820 -0.184 0.000 2.258 75 A HA 0.112 4.431 4.320 -0.002 0.000 0.206 75 A C 0.218 177.303 177.584 -0.832 0.000 1.222 75 A CA 0.600 52.336 52.037 -0.502 0.000 0.822 75 A CB -1.128 17.467 19.000 -0.675 0.000 0.804 75 A HN 0.085 nan 8.150 nan 0.000 0.483 76 F N -1.114 118.816 119.950 -0.034 0.000 2.629 76 F HA 0.576 5.102 4.527 -0.002 0.000 0.316 76 F C 0.186 175.982 175.800 -0.007 0.000 1.081 76 F CA -0.854 57.126 58.000 -0.033 0.000 0.954 76 F CB 1.667 40.633 39.000 -0.057 0.000 1.337 76 F HN 0.365 nan 8.300 nan 0.000 0.474 77 E N -0.085 120.249 120.200 0.223 0.000 2.449 77 E HA 0.727 5.076 4.350 -0.002 0.000 0.278 77 E C -0.826 175.841 176.600 0.112 0.000 1.059 77 E CA -1.340 55.132 56.400 0.119 0.000 0.854 77 E CB 2.049 31.789 29.700 0.066 0.000 1.465 77 E HN 1.148 nan 8.360 nan 0.000 0.462 78 G N 0.274 109.112 108.800 0.064 0.000 2.697 78 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.686 78 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.686 78 G C 0.167 175.092 174.900 0.042 0.000 1.179 78 G CA -0.010 45.123 45.100 0.055 0.000 0.765 78 G HN 0.708 nan 8.290 nan 0.000 0.649 79 R N 0.543 121.060 120.500 0.028 0.000 2.134 79 R HA -0.201 4.138 4.340 -0.002 0.000 0.248 79 R C 1.531 177.885 176.300 0.091 0.000 1.143 79 R CA 2.465 58.579 56.100 0.024 0.000 0.957 79 R CB -0.211 30.096 30.300 0.013 0.000 0.867 79 R HN 0.608 nan 8.270 nan 0.000 0.441 80 N N -1.497 117.263 118.700 0.101 0.000 2.338 80 N HA 0.166 4.905 4.740 -0.002 0.000 0.251 80 N C -0.712 174.827 175.510 0.049 0.000 1.199 80 N CA 0.158 53.274 53.050 0.111 0.000 0.879 80 N CB 0.914 39.461 38.487 0.100 0.000 1.159 80 N HN 0.203 nan 8.380 nan 0.000 0.514 81 c N 1.577 120.210 118.600 0.055 0.000 4.331 81 c HA -0.135 4.434 4.570 -0.002 0.000 0.293 81 c C 2.113 176.220 174.090 0.027 0.000 1.436 81 c CA 0.925 57.279 56.329 0.042 0.000 1.993 81 c CB -2.034 40.456 42.510 -0.033 0.000 1.266 81 c HN 0.648 nan 8.230 nan 0.000 0.795 82 E N 0.146 120.393 120.200 0.079 0.000 2.358 82 E HA -0.055 4.294 4.350 -0.002 0.000 0.195 82 E C 0.332 177.087 176.600 0.259 0.000 1.010 82 E CA 0.854 57.326 56.400 0.120 0.000 0.856 82 E CB -0.162 29.589 29.700 0.084 0.000 0.795 82 E HN 0.676 nan 8.360 nan 0.000 0.504 83 T N 2.317 117.027 114.554 0.260 0.000 2.780 83 T HA 0.179 4.528 4.350 -0.002 0.000 0.294 83 T C -0.420 174.550 174.700 0.449 0.000 0.949 83 T CA -0.307 61.968 62.100 0.292 0.000 1.074 83 T CB 0.443 69.409 68.868 0.163 0.000 0.910 83 T HN 0.160 nan 8.240 nan 0.000 0.501 84 H N 3.097 122.281 119.070 0.190 0.000 2.652 84 H HA 0.155 4.710 4.556 -0.002 0.000 0.298 84 H C 0.964 176.270 175.328 -0.036 0.000 1.076 84 H CA -0.508 55.603 56.048 0.104 0.000 1.360 84 H CB 1.184 31.017 29.762 0.119 0.000 1.421 84 H HN 0.605 nan 8.280 nan 0.000 0.464 85 K N 1.669 122.029 120.400 -0.068 0.000 2.442 85 K HA -0.089 4.230 4.320 -0.002 0.000 0.198 85 K C 0.249 176.818 176.600 -0.053 0.000 1.042 85 K CA 0.769 57.016 56.287 -0.065 0.000 0.958 85 K CB 0.299 32.724 32.500 -0.124 0.000 0.766 85 K HN 0.554 nan 8.250 nan 0.000 0.474 86 D N 0.768 121.136 120.400 -0.052 0.000 2.349 86 D HA -0.014 4.625 4.640 -0.002 0.000 0.214 86 D C -0.067 176.246 176.300 0.022 0.000 1.063 86 D CA 0.570 54.556 54.000 -0.024 0.000 0.847 86 D CB 0.417 41.191 40.800 -0.043 0.000 0.933 86 D HN 0.079 nan 8.370 nan 0.000 0.513 87 D N 0.621 121.050 120.400 0.047 0.000 2.755 87 D HA 0.078 4.717 4.640 -0.002 0.000 0.257 87 D C 0.718 177.030 176.300 0.021 0.000 1.291 87 D CA 0.013 54.034 54.000 0.035 0.000 0.836 87 D CB 0.501 41.317 40.800 0.027 0.000 1.059 87 D HN -0.043 nan 8.370 nan 0.000 0.486 88 Q N 0.259 120.068 119.800 0.016 0.000 2.141 88 Q HA 0.136 4.475 4.340 -0.002 0.000 0.248 88 Q C 0.488 176.492 176.000 0.006 0.000 0.834 88 Q CA -0.371 55.438 55.803 0.010 0.000 1.096 88 Q CB 0.811 29.554 28.738 0.010 0.000 1.189 88 Q HN 0.107 nan 8.270 nan 0.000 0.471 89 L N 2.511 123.739 121.223 0.008 0.000 2.912 89 L HA 0.197 4.536 4.340 -0.002 0.000 0.246 89 L C 0.060 176.935 176.870 0.009 0.000 1.371 89 L CA 0.162 55.007 54.840 0.009 0.000 1.196 89 L CB -0.845 41.223 42.059 0.014 0.000 1.596 89 L HN 0.119 nan 8.230 nan 0.000 0.429 90 I N -4.999 115.573 120.570 0.003 0.000 2.607 90 I HA 0.250 4.419 4.170 -0.002 0.000 0.305 90 I C 1.274 177.387 176.117 -0.007 0.000 0.995 90 I CA -0.941 60.357 61.300 -0.003 0.000 1.148 90 I CB 1.000 38.997 38.000 -0.005 0.000 1.323 90 I HN -0.102 nan 8.210 nan 0.000 0.461 91 c N 1.957 120.547 118.600 -0.016 0.000 2.413 91 c HA -0.137 4.432 4.570 -0.002 0.000 0.276 91 c C 2.644 176.729 174.090 -0.009 0.000 1.248 91 c CA 1.211 57.531 56.329 -0.014 0.000 1.742 91 c CB -1.086 41.407 42.510 -0.028 0.000 2.017 91 c HN 0.824 nan 8.230 nan 0.000 0.481 92 V N 0.224 120.131 119.914 -0.012 0.000 3.383 92 V HA 0.004 4.123 4.120 -0.002 0.000 0.272 92 V C 0.596 176.687 176.094 -0.005 0.000 1.181 92 V CA 1.547 63.842 62.300 -0.008 0.000 1.171 92 V CB -1.079 30.738 31.823 -0.010 0.000 0.800 92 V HN 0.586 nan 8.190 nan 0.000 0.515 93 N N 1.832 120.530 118.700 -0.003 0.000 2.817 93 N HA 0.178 4.916 4.740 -0.002 0.000 0.234 93 N C 0.145 175.654 175.510 -0.002 0.000 1.066 93 N CA -0.145 52.904 53.050 -0.002 0.000 0.926 93 N CB -0.210 38.277 38.487 -0.001 0.000 1.176 93 N HN 0.359 nan 8.380 nan 0.000 0.506 94 E N 1.744 121.943 120.200 -0.002 0.000 2.416 94 E HA -0.303 4.046 4.350 -0.002 0.000 0.249 94 E C -0.174 176.426 176.600 -0.000 0.000 1.124 94 E CA 0.533 56.932 56.400 -0.002 0.000 0.732 94 E CB -1.839 27.859 29.700 -0.004 0.000 1.286 94 E HN 0.852 nan 8.360 nan 0.000 0.394 95 N N -0.730 117.972 118.700 0.003 0.000 2.693 95 N HA -0.264 4.475 4.740 -0.002 0.000 0.249 95 N C 0.640 176.155 175.510 0.007 0.000 1.119 95 N CA 2.393 55.448 53.050 0.008 0.000 0.717 95 N CB -1.086 37.407 38.487 0.011 0.000 1.071 95 N HN 0.860 nan 8.380 nan 0.000 0.555 96 G N -1.414 107.388 108.800 0.004 0.000 2.283 96 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.280 96 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.280 96 G C 1.506 176.409 174.900 0.006 0.000 1.029 96 G CA 1.103 46.206 45.100 0.005 0.000 0.840 96 G HN 1.733 nan 8.290 nan 0.000 0.505 97 G N -2.468 106.333 108.800 0.001 0.000 2.196 97 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.268 97 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.268 97 G C 0.856 175.754 174.900 -0.002 0.000 0.975 97 G CA 0.895 45.994 45.100 -0.002 0.000 0.648 97 G HN 1.587 nan 8.290 nan 0.000 0.538 98 c N 0.228 118.829 118.600 0.001 0.000 2.644 98 c HA 0.417 4.986 4.570 -0.002 0.000 0.417 98 c C 1.979 176.056 174.090 -0.022 0.000 1.304 98 c CA 0.506 56.834 56.329 -0.002 0.000 2.035 98 c CB 1.088 43.607 42.510 0.015 0.000 2.673 98 c HN 0.672 nan 8.230 nan 0.000 0.602 99 E N 0.707 120.882 120.200 -0.042 0.000 2.107 99 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 99 E C 1.445 177.973 176.600 -0.120 0.000 0.982 99 E CA 1.406 57.763 56.400 -0.073 0.000 0.809 99 E CB 0.249 29.901 29.700 -0.080 0.000 0.756 99 E HN 0.795 nan 8.360 nan 0.000 0.459 100 Q N -1.379 118.329 119.800 -0.153 0.000 2.175 100 Q HA 0.152 4.491 4.340 -0.002 0.000 0.177 100 Q C -0.367 175.579 176.000 -0.091 0.000 0.636 100 Q CA -0.435 55.210 55.803 -0.263 0.000 0.657 100 Q CB 0.330 28.736 28.738 -0.552 0.000 1.760 100 Q HN 0.074 nan 8.270 nan 0.000 0.417 101 Y N 0.261 120.544 120.300 -0.029 0.000 2.320 101 Y HA 0.396 4.945 4.550 -0.002 0.000 0.324 101 Y C -0.089 175.801 175.900 -0.017 0.000 1.190 101 Y CA -1.812 56.277 58.100 -0.018 0.000 1.215 101 Y CB 1.126 39.579 38.460 -0.011 0.000 1.221 101 Y HN 0.291 nan 8.280 nan 0.000 0.486 102 c N 1.693 120.384 118.600 0.152 0.000 2.547 102 c HA 0.833 5.402 4.570 -0.002 0.000 0.313 102 c C -0.851 173.238 174.090 -0.002 0.000 1.191 102 c CA -0.350 56.014 56.329 0.059 0.000 1.474 102 c CB 0.359 42.889 42.510 0.032 0.000 2.081 102 c HN 0.816 nan 8.230 nan 0.000 0.476 103 S N 4.550 120.222 115.700 -0.047 0.000 2.707 103 S HA 0.385 4.854 4.470 -0.002 0.000 0.303 103 S C -1.017 173.357 174.600 -0.376 0.000 1.132 103 S CA -0.513 57.579 58.200 -0.181 0.000 1.046 103 S CB 1.013 64.121 63.200 -0.152 0.000 1.004 103 S HN 0.824 nan 8.310 nan 0.000 0.483 104 D N 2.257 122.459 120.400 -0.331 0.000 2.361 104 D HA 0.222 4.861 4.640 -0.002 0.000 0.239 104 D C -0.246 175.712 176.300 -0.570 0.000 1.200 104 D CA 0.425 54.244 54.000 -0.302 0.000 0.915 104 D CB 0.401 41.114 40.800 -0.145 0.000 1.170 104 D HN 0.508 nan 8.370 nan 0.000 0.444 105 H N -0.309 118.762 119.070 0.001 0.000 3.083 105 H HA 0.137 4.692 4.556 -0.002 0.000 0.339 105 H C -0.395 174.933 175.328 -0.000 0.000 1.020 105 H CA -0.516 55.533 56.048 0.000 0.000 1.360 105 H CB 1.158 30.922 29.762 0.002 0.000 1.811 105 H HN 0.219 nan 8.280 nan 0.000 0.493 106 T N 0.064 114.682 114.554 0.107 0.000 2.902 106 T HA 0.324 4.673 4.350 -0.002 0.000 0.301 106 T C 1.427 176.160 174.700 0.054 0.000 1.012 106 T CA 0.614 62.750 62.100 0.059 0.000 1.151 106 T CB 0.995 69.886 68.868 0.039 0.000 0.946 106 T HN 0.913 nan 8.240 nan 0.000 0.542 107 G N 3.145 111.967 108.800 0.037 0.000 5.155 107 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.239 107 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.239 107 G C 0.674 175.594 174.900 0.032 0.000 1.409 107 G CA 0.855 45.971 45.100 0.027 0.000 0.927 107 G HN 1.654 nan 8.290 nan 0.000 0.710 108 T N 0.795 115.372 114.554 0.039 0.000 2.652 108 T HA 0.471 4.820 4.350 -0.002 0.000 0.319 108 T C 0.733 175.471 174.700 0.063 0.000 1.029 108 T CA 0.966 63.088 62.100 0.035 0.000 0.990 108 T CB 0.673 69.546 68.868 0.008 0.000 1.098 108 T HN 1.205 nan 8.240 nan 0.000 0.520 109 K N -0.244 120.191 120.400 0.059 0.000 2.090 109 K HA 0.501 4.820 4.320 -0.002 0.000 0.249 109 K C 0.194 176.877 176.600 0.138 0.000 0.995 109 K CA -1.210 55.120 56.287 0.072 0.000 0.914 109 K CB 0.659 33.188 32.500 0.047 0.000 1.057 109 K HN 0.739 nan 8.250 nan 0.000 0.462 110 R N 0.058 120.627 120.500 0.116 0.000 2.774 110 R HA 0.164 4.503 4.340 -0.002 0.000 0.269 110 R C -0.592 175.813 176.300 0.176 0.000 1.068 110 R CA -0.221 55.963 56.100 0.141 0.000 1.180 110 R CB 0.366 30.688 30.300 0.037 0.000 1.077 110 R HN 0.805 nan 8.270 nan 0.000 0.513 111 S N -0.239 115.588 115.700 0.212 0.000 2.566 111 S HA 0.646 5.115 4.470 -0.002 0.000 0.298 111 S C -0.558 174.106 174.600 0.107 0.000 1.083 111 S CA -1.011 57.288 58.200 0.164 0.000 0.978 111 S CB 1.100 64.436 63.200 0.227 0.000 1.073 111 S HN 0.668 nan 8.310 nan 0.000 0.491 112 c N 1.673 120.321 118.600 0.081 0.000 2.391 112 c HA 0.819 5.388 4.570 -0.002 0.000 0.339 112 c C 0.610 174.747 174.090 0.078 0.000 1.205 112 c CA -0.692 55.677 56.329 0.068 0.000 1.937 112 c CB 0.864 43.397 42.510 0.038 0.000 2.341 112 c HN 0.979 nan 8.230 nan 0.000 0.516 113 R N 0.195 120.753 120.500 0.097 0.000 2.885 113 R HA 0.804 5.143 4.340 -0.002 0.000 0.260 113 R C -1.399 174.918 176.300 0.028 0.000 1.107 113 R CA -0.430 55.737 56.100 0.110 0.000 0.978 113 R CB 1.527 31.943 30.300 0.194 0.000 1.227 113 R HN 0.742 nan 8.270 nan 0.000 0.473 114 c N -0.495 118.117 118.600 0.019 0.000 3.044 114 c HA 0.458 5.027 4.570 -0.002 0.000 0.315 114 c C -0.251 173.792 174.090 -0.078 0.000 1.320 114 c CA -0.833 55.411 56.329 -0.141 0.000 1.582 114 c CB 1.542 44.037 42.510 -0.024 0.000 2.039 114 c HN 0.695 nan 8.230 nan 0.000 0.466 115 H N 1.212 120.096 119.070 -0.311 0.000 2.547 115 H HA 0.194 4.749 4.556 -0.001 0.000 0.362 115 H C 0.136 175.567 175.328 0.172 0.000 1.181 115 H CA 0.379 56.407 56.048 -0.034 0.000 1.376 115 H CB 0.793 30.464 29.762 -0.152 0.000 1.488 115 H HN 0.779 nan 8.280 nan 0.000 0.583 116 E N 0.596 120.882 120.200 0.143 0.000 2.481 116 E HA 0.035 4.384 4.350 -0.002 0.000 0.263 116 E C 0.466 177.305 176.600 0.398 0.000 0.992 116 E CA 1.153 57.687 56.400 0.223 0.000 0.938 116 E CB 0.047 29.805 29.700 0.096 0.000 0.933 116 E HN 0.923 nan 8.360 nan 0.000 0.453 117 G N 2.829 111.742 108.800 0.189 0.000 2.175 117 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 117 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 117 G C -0.620 174.182 174.900 -0.163 0.000 0.982 117 G CA 0.416 45.526 45.100 0.017 0.000 0.641 117 G HN 0.496 nan 8.290 nan 0.000 0.527 118 Y N -0.029 120.300 120.300 0.049 0.000 2.609 118 Y HA 0.752 5.301 4.550 -0.002 0.000 0.342 118 Y C 0.336 176.243 175.900 0.012 0.000 1.058 118 Y CA -0.662 57.448 58.100 0.015 0.000 1.055 118 Y CB 2.253 40.711 38.460 -0.003 0.000 1.292 118 Y HN 0.140 nan 8.280 nan 0.000 0.476 119 S N 1.204 117.009 115.700 0.176 0.000 2.549 119 S HA 0.470 4.939 4.470 -0.002 0.000 0.280 119 S C -1.731 172.917 174.600 0.079 0.000 1.109 119 S CA -0.664 57.595 58.200 0.098 0.000 0.905 119 S CB 1.835 65.069 63.200 0.056 0.000 1.081 119 S HN 0.508 nan 8.310 nan 0.000 0.477 120 L N 3.535 124.790 121.223 0.055 0.000 2.360 120 L HA 0.416 4.755 4.340 -0.002 0.000 0.276 120 L C -0.488 176.400 176.870 0.031 0.000 1.121 120 L CA 0.205 55.068 54.840 0.037 0.000 0.845 120 L CB -0.188 41.891 42.059 0.034 0.000 1.143 120 L HN 0.595 nan 8.230 nan 0.000 0.452 121 L N 4.524 125.762 121.223 0.026 0.000 2.479 121 L HA 0.255 4.594 4.340 -0.002 0.000 0.248 121 L C 1.685 178.564 176.870 0.015 0.000 1.205 121 L CA 0.065 54.917 54.840 0.020 0.000 0.817 121 L CB 0.391 42.460 42.059 0.017 0.000 1.162 121 L HN 0.836 nan 8.230 nan 0.000 0.486 122 A N 0.300 123.127 122.820 0.012 0.000 2.067 122 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 122 A C 1.573 179.162 177.584 0.009 0.000 1.158 122 A CA 1.468 53.511 52.037 0.010 0.000 0.661 122 A CB -0.767 18.237 19.000 0.007 0.000 0.801 122 A HN 0.936 nan 8.150 nan 0.000 0.452 123 D N -1.552 118.853 120.400 0.008 0.000 2.310 123 D HA 0.160 4.799 4.640 -0.002 0.000 0.212 123 D C 1.306 177.612 176.300 0.009 0.000 0.965 123 D CA 1.033 55.037 54.000 0.007 0.000 0.879 123 D CB -0.774 40.029 40.800 0.005 0.000 0.921 123 D HN 0.796 nan 8.370 nan 0.000 0.510 124 G N -0.555 108.253 108.800 0.012 0.000 2.148 124 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.254 124 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.254 124 G C 0.878 175.788 174.900 0.016 0.000 0.981 124 G CA 1.151 46.261 45.100 0.016 0.000 0.670 124 G HN 1.073 nan 8.290 nan 0.000 0.528 125 V N -4.792 115.128 119.914 0.009 0.000 3.332 125 V HA 0.573 4.692 4.120 -0.002 0.000 0.263 125 V C 0.865 176.954 176.094 -0.009 0.000 1.562 125 V CA 1.065 63.367 62.300 0.003 0.000 1.040 125 V CB 0.560 32.385 31.823 0.002 0.000 0.857 125 V HN 0.439 nan 8.190 nan 0.000 0.428 126 S N 0.457 116.154 115.700 -0.005 0.000 2.617 126 S HA 0.698 5.167 4.470 -0.002 0.000 0.283 126 S C -0.351 174.247 174.600 -0.003 0.000 1.189 126 S CA -0.232 57.962 58.200 -0.010 0.000 1.036 126 S CB 1.641 64.842 63.200 0.000 0.000 1.014 126 S HN 0.606 nan 8.310 nan 0.000 0.522 127 c N 1.402 119.997 118.600 -0.009 0.000 2.507 127 c HA 0.858 5.427 4.570 -0.002 0.000 0.319 127 c C 0.528 174.699 174.090 0.136 0.000 1.208 127 c CA -0.605 55.745 56.329 0.035 0.000 1.619 127 c CB 1.355 43.814 42.510 -0.085 0.000 2.230 127 c HN 0.832 nan 8.230 nan 0.000 0.492 128 T N 2.768 117.438 114.554 0.192 0.000 2.893 128 T HA 0.531 4.880 4.350 -0.002 0.000 0.293 128 T C -2.911 171.855 174.700 0.109 0.000 1.027 128 T CA -1.209 60.986 62.100 0.158 0.000 0.988 128 T CB 1.497 70.400 68.868 0.059 0.000 1.043 128 T HN 0.367 nan 8.240 nan 0.000 0.461 129 P HA 0.138 nan 4.420 nan 0.000 0.265 129 P C 0.394 177.571 177.300 -0.204 0.000 1.193 129 P CA 0.129 63.005 63.100 -0.375 0.000 0.765 129 P CB 0.429 31.933 31.700 -0.326 0.000 0.823 130 T N -1.213 113.212 114.554 -0.214 0.000 3.132 130 T HA 0.404 4.753 4.350 -0.002 0.000 0.274 130 T C 0.295 174.927 174.700 -0.113 0.000 1.011 130 T CA -0.261 61.772 62.100 -0.112 0.000 0.899 130 T CB -0.625 68.210 68.868 -0.055 0.000 1.089 130 T HN 0.277 nan 8.240 nan 0.000 0.543 131 V N -2.477 117.341 119.914 -0.160 0.000 3.182 131 V HA 0.621 4.740 4.120 -0.002 0.000 0.308 131 V C 1.037 177.018 176.094 -0.189 0.000 1.240 131 V CA -0.960 61.261 62.300 -0.132 0.000 1.063 131 V CB 1.926 33.695 31.823 -0.091 0.000 1.076 131 V HN 0.121 nan 8.190 nan 0.000 0.446 132 E N -0.063 120.007 120.200 -0.217 0.000 2.152 132 E HA -0.018 4.331 4.350 -0.002 0.000 0.192 132 E C -0.312 175.913 176.600 -0.624 0.000 0.983 132 E CA 1.156 57.294 56.400 -0.437 0.000 0.818 132 E CB 0.083 29.468 29.700 -0.524 0.000 0.758 132 E HN 0.742 nan 8.360 nan 0.000 0.467 133 Y N 1.391 121.647 120.300 -0.072 0.000 2.662 133 Y HA 0.324 4.874 4.550 -0.000 0.000 0.358 133 Y C -2.228 173.620 175.900 -0.088 0.000 1.041 133 Y CA -2.867 55.193 58.100 -0.066 0.000 1.184 133 Y CB 0.854 39.291 38.460 -0.038 0.000 1.114 133 Y HN 0.056 nan 8.280 nan 0.000 0.650 134 P HA 0.102 nan 4.420 nan 0.000 0.271 134 P C 0.251 177.557 177.300 0.009 0.000 1.218 134 P CA -0.211 62.792 63.100 -0.161 0.000 0.780 134 P CB 1.096 32.446 31.700 -0.583 0.000 0.901 135 C N -0.266 119.064 119.300 0.050 0.000 2.727 135 C HA 0.533 4.992 4.460 -0.002 0.000 0.401 135 C C 1.750 176.775 174.990 0.058 0.000 1.294 135 C CA 0.509 59.546 59.018 0.032 0.000 2.134 135 C CB -1.043 26.661 27.740 -0.060 0.000 2.724 135 C HN 1.004 nan 8.230 nan 0.000 0.677 136 G N 1.228 110.039 108.800 0.018 0.000 2.189 136 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.267 136 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.267 136 G C -0.070 174.858 174.900 0.047 0.000 0.975 136 G CA 0.712 45.822 45.100 0.016 0.000 0.644 136 G HN 0.875 nan 8.290 nan 0.000 0.537 137 K N -0.079 120.364 120.400 0.072 0.000 2.203 137 K HA 0.670 4.989 4.320 -0.002 0.000 0.251 137 K C 0.115 176.751 176.600 0.059 0.000 0.944 137 K CA -0.879 55.451 56.287 0.071 0.000 0.829 137 K CB 1.676 34.228 32.500 0.087 0.000 1.125 137 K HN 0.204 nan 8.250 nan 0.000 0.430 138 I N 4.664 125.262 120.570 0.047 0.000 2.347 138 I HA 0.144 4.313 4.170 -0.002 0.000 0.283 138 I C -1.556 174.592 176.117 0.052 0.000 1.058 138 I CA -2.126 59.198 61.300 0.041 0.000 1.202 138 I CB 1.268 39.283 38.000 0.024 0.000 1.386 138 I HN 0.263 nan 8.210 nan 0.000 0.475 139 P HA -0.261 nan 4.420 nan 0.000 0.219 139 P C 1.565 178.903 177.300 0.063 0.000 1.161 139 P CA 1.728 64.891 63.100 0.105 0.000 0.909 139 P CB -0.006 31.798 31.700 0.173 0.000 0.793 140 I N -4.605 115.992 120.570 0.045 0.000 3.528 140 I HA -0.011 4.158 4.170 -0.002 0.000 0.298 140 I C 1.092 177.222 176.117 0.022 0.000 1.281 140 I CA 1.184 62.502 61.300 0.030 0.000 1.269 140 I CB -0.684 37.328 38.000 0.019 0.000 1.013 140 I HN -0.045 nan 8.210 nan 0.000 0.512 141 L N -0.601 120.637 121.223 0.024 0.000 2.948 141 L HA 0.380 4.719 4.340 -0.002 0.000 0.259 141 L C 1.014 177.895 176.870 0.017 0.000 1.136 141 L CA -0.109 54.742 54.840 0.018 0.000 0.959 141 L CB 0.055 42.123 42.059 0.016 0.000 1.370 141 L HN 0.155 nan 8.230 nan 0.000 0.552 142 E N 0.000 120.213 120.200 0.022 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.410 56.400 0.016 0.000 0.976 142 E CB 0.000 29.712 29.700 0.019 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440