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 3lte_1_K DATA FIRST_RESID 66 DATA SEQUENCE QSKRILVVDD DQAMAAAIER VLKRDHWQVE IAHNGFDAGI KLSTFEPAIM DATA SEQUENCE TLDLSMPKLD GLDVIRSLRQ NKVANQPKIL VVSGLDKAKL QQAVTEGADD DATA SEQUENCE YLEKPFDNDA LLDRIHDLVN 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 66 Q HA 0.000 nan 4.340 nan 0.000 0.214 66 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 66 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 66 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 67 S N 0.671 116.372 115.700 0.002 0.000 2.672 67 S HA 0.529 5.000 4.470 0.000 0.000 0.271 67 S C -0.683 173.951 174.600 0.057 0.000 1.171 67 S CA -0.879 57.314 58.200 -0.011 0.000 0.817 67 S CB 1.449 64.615 63.200 -0.057 0.000 1.150 67 S HN 0.340 nan 8.310 nan 0.000 0.478 68 K N 0.581 121.003 120.400 0.036 0.000 2.437 68 K HA 0.270 4.590 4.320 0.000 0.000 0.205 68 K C -0.258 176.551 176.600 0.348 0.000 1.026 68 K CA -0.054 56.312 56.287 0.132 0.000 1.153 68 K CB 0.099 32.532 32.500 -0.111 0.000 0.863 68 K HN 0.445 nan 8.250 nan 0.000 0.502 69 R N 0.954 121.534 120.500 0.133 0.000 2.221 69 R HA 0.428 4.768 4.340 0.000 0.000 0.327 69 R C -0.097 176.228 176.300 0.043 0.000 1.033 69 R CA -0.206 55.872 56.100 -0.037 0.000 0.887 69 R CB 0.939 30.854 30.300 -0.642 0.000 1.057 69 R HN -0.026 nan 8.270 nan 0.000 0.455 70 I N 4.249 124.959 120.570 0.232 0.000 2.436 70 I HA 0.209 4.380 4.170 0.000 0.000 0.289 70 I C -0.769 175.526 176.117 0.297 0.000 1.010 70 I CA -1.154 60.225 61.300 0.132 0.000 1.098 70 I CB 1.876 39.831 38.000 -0.076 0.000 1.266 70 I HN 0.296 nan 8.210 nan 0.000 0.434 71 L N 8.360 129.713 121.223 0.216 0.000 2.265 71 L HA 0.481 4.821 4.340 0.000 0.000 0.288 71 L C -0.643 176.248 176.870 0.035 0.000 1.058 71 L CA -0.124 54.813 54.840 0.162 0.000 0.809 71 L CB 1.334 43.496 42.059 0.171 0.000 1.179 71 L HN 0.329 nan 8.230 nan 0.000 0.429 72 V N 6.342 126.255 119.914 -0.001 0.000 2.347 72 V HA 0.419 4.539 4.120 0.000 0.000 0.280 72 V C -0.363 175.718 176.094 -0.021 0.000 1.021 72 V CA -0.605 61.686 62.300 -0.014 0.000 0.847 72 V CB 1.607 33.426 31.823 -0.007 0.000 0.990 72 V HN 0.524 nan 8.190 nan 0.000 0.444 73 V N 4.405 124.315 119.914 -0.006 0.000 2.334 73 V HA 0.656 4.776 4.120 0.000 0.000 0.281 73 V C -0.616 175.499 176.094 0.036 0.000 1.016 73 V CA -0.252 62.050 62.300 0.003 0.000 0.832 73 V CB 1.439 33.263 31.823 0.001 0.000 0.999 73 V HN 0.928 nan 8.190 nan 0.000 0.439 74 D N 2.653 123.097 120.400 0.074 0.000 2.787 74 D HA 0.155 4.795 4.640 0.000 0.000 0.215 74 D C 0.209 176.621 176.300 0.186 0.000 1.246 74 D CA -0.336 53.728 54.000 0.106 0.000 0.798 74 D CB 2.363 43.223 40.800 0.100 0.000 1.649 74 D HN 0.576 nan 8.370 nan 0.000 0.507 75 D N 1.050 121.524 120.400 0.122 0.000 2.289 75 D HA -0.105 4.535 4.640 0.000 0.000 0.207 75 D C 0.237 176.533 176.300 -0.007 0.000 0.966 75 D CA 0.095 54.145 54.000 0.083 0.000 0.868 75 D CB 0.163 40.988 40.800 0.042 0.000 0.943 75 D HN 0.264 nan 8.370 nan 0.000 0.514 76 D N 1.283 121.699 120.400 0.026 0.000 2.348 76 D HA -0.007 4.634 4.640 0.000 0.000 0.259 76 D C 1.038 177.343 176.300 0.008 0.000 1.296 76 D CA 0.036 54.036 54.000 -0.001 0.000 0.931 76 D CB 1.087 41.900 40.800 0.021 0.000 1.067 76 D HN 0.161 nan 8.370 nan 0.000 0.503 77 Q N 2.554 122.308 119.800 -0.077 0.000 2.084 77 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 77 Q C 1.932 177.947 176.000 0.025 0.000 0.978 77 Q CA 1.544 57.319 55.803 -0.047 0.000 0.844 77 Q CB 0.028 28.663 28.738 -0.171 0.000 0.898 77 Q HN 0.622 nan 8.270 nan 0.000 0.426 78 A N 0.851 123.670 122.820 -0.001 0.000 1.877 78 A HA -0.221 4.100 4.320 0.000 0.000 0.216 78 A C 2.057 179.653 177.584 0.020 0.000 1.186 78 A CA 1.627 53.668 52.037 0.007 0.000 0.620 78 A CB -0.463 18.534 19.000 -0.006 0.000 0.822 78 A HN 0.322 nan 8.150 nan 0.000 0.443 79 M N 0.218 119.833 119.600 0.026 0.000 2.117 79 M HA 0.004 4.484 4.480 0.000 0.000 0.262 79 M C 2.140 178.477 176.300 0.062 0.000 1.065 79 M CA 1.636 56.959 55.300 0.038 0.000 1.114 79 M CB -0.703 31.924 32.600 0.046 0.000 1.361 79 M HN 0.375 nan 8.290 nan 0.000 0.408 80 A N -0.441 122.427 122.820 0.080 0.000 1.902 80 A HA 0.065 4.386 4.320 0.000 0.000 0.217 80 A C 2.339 179.964 177.584 0.070 0.000 1.181 80 A CA 1.950 54.041 52.037 0.090 0.000 0.623 80 A CB -1.365 17.718 19.000 0.138 0.000 0.818 80 A HN 0.616 nan 8.150 nan 0.000 0.443 81 A N -0.322 122.538 122.820 0.066 0.000 1.969 81 A HA 0.243 4.564 4.320 0.000 0.000 0.218 81 A C 2.434 180.040 177.584 0.037 0.000 1.169 81 A CA 1.788 53.854 52.037 0.048 0.000 0.635 81 A CB -0.809 18.216 19.000 0.042 0.000 0.810 81 A HN 0.957 nan 8.150 nan 0.000 0.445 82 A N 0.079 122.919 122.820 0.035 0.000 1.898 82 A HA -0.042 4.278 4.320 0.000 0.000 0.216 82 A C 2.096 179.704 177.584 0.039 0.000 1.181 82 A CA 1.430 53.483 52.037 0.025 0.000 0.620 82 A CB -0.555 18.450 19.000 0.008 0.000 0.819 82 A HN 0.471 nan 8.150 nan 0.000 0.442 83 I N -0.516 120.090 120.570 0.059 0.000 2.179 83 I HA -0.275 3.895 4.170 0.000 0.000 0.242 83 I C 2.565 178.718 176.117 0.060 0.000 1.088 83 I CA 1.792 63.141 61.300 0.081 0.000 1.357 83 I CB -0.345 37.719 38.000 0.106 0.000 1.051 83 I HN 0.559 nan 8.210 nan 0.000 0.409 84 E N 1.292 121.522 120.200 0.050 0.000 2.070 84 E HA -0.333 4.017 4.350 0.000 0.000 0.197 84 E C 2.361 178.993 176.600 0.054 0.000 1.004 84 E CA 1.704 58.132 56.400 0.046 0.000 0.805 84 E CB -0.080 29.640 29.700 0.033 0.000 0.744 84 E HN 0.296 nan 8.360 nan 0.000 0.451 85 R N -0.136 120.391 120.500 0.044 0.000 2.081 85 R HA -0.121 4.219 4.340 0.000 0.000 0.235 85 R C 2.345 178.674 176.300 0.047 0.000 1.131 85 R CA 1.404 57.527 56.100 0.038 0.000 0.960 85 R CB -0.094 30.222 30.300 0.026 0.000 0.856 85 R HN 0.116 nan 8.270 nan 0.000 0.436 86 V N 1.098 121.046 119.914 0.057 0.000 2.295 86 V HA -0.247 3.873 4.120 0.000 0.000 0.246 86 V C 2.271 178.431 176.094 0.110 0.000 1.049 86 V CA 1.712 64.055 62.300 0.073 0.000 1.024 86 V CB -0.384 31.485 31.823 0.078 0.000 0.648 86 V HN 0.340 nan 8.190 nan 0.000 0.447 87 L N -0.677 120.614 121.223 0.113 0.000 2.093 87 L HA -0.133 4.207 4.340 0.000 0.000 0.208 87 L C 2.600 179.636 176.870 0.277 0.000 1.085 87 L CA 1.487 56.438 54.840 0.185 0.000 0.755 87 L CB -0.636 41.464 42.059 0.068 0.000 0.904 87 L HN 0.264 nan 8.230 nan 0.000 0.435 88 K N -0.309 120.183 120.400 0.153 0.000 2.097 88 K HA -0.117 4.203 4.320 0.000 0.000 0.205 88 K C 2.274 178.873 176.600 -0.002 0.000 1.050 88 K CA 0.718 57.065 56.287 0.101 0.000 0.938 88 K CB -0.112 32.427 32.500 0.065 0.000 0.718 88 K HN 0.173 nan 8.250 nan 0.000 0.442 89 R N 1.234 121.728 120.500 -0.011 0.000 2.105 89 R HA -0.145 4.195 4.340 0.000 0.000 0.239 89 R C 0.931 177.106 176.300 -0.208 0.000 1.135 89 R CA 1.387 57.429 56.100 -0.098 0.000 0.967 89 R CB -0.248 30.040 30.300 -0.020 0.000 0.861 89 R HN 0.178 nan 8.270 nan 0.000 0.442 90 D N -0.914 119.486 120.400 0.000 0.000 2.370 90 D HA -0.004 4.637 4.640 0.000 0.000 0.230 90 D C -0.585 175.738 176.300 0.038 0.000 1.143 90 D CA 0.029 54.098 54.000 0.115 0.000 0.834 90 D CB -0.177 40.874 40.800 0.418 0.000 0.944 90 D HN 0.267 nan 8.370 nan 0.000 0.504 91 H N -3.452 115.625 119.070 0.012 0.000 2.992 91 H HA -0.178 4.378 4.556 0.000 0.000 0.266 91 H C -0.634 174.559 175.328 -0.224 0.000 1.200 91 H CA 0.710 56.689 56.048 -0.116 0.000 1.135 91 H CB -2.176 27.480 29.762 -0.177 0.000 1.282 91 H HN 0.285 nan 8.280 nan 0.000 0.351 92 W N 1.003 122.355 121.300 0.086 0.000 2.283 92 W HA 0.407 5.067 4.660 0.000 0.000 0.341 92 W C 0.705 177.273 176.519 0.082 0.000 1.206 92 W CA -0.468 56.916 57.345 0.065 0.000 1.294 92 W CB 0.628 30.111 29.460 0.038 0.000 1.154 92 W HN 0.161 nan 8.180 nan 0.000 0.613 93 Q N 1.584 121.600 119.800 0.359 0.000 2.303 93 Q HA 0.482 4.822 4.340 0.000 0.000 0.257 93 Q C -1.303 174.952 176.000 0.425 0.000 0.941 93 Q CA -0.331 55.666 55.803 0.323 0.000 0.931 93 Q CB 1.060 29.978 28.738 0.300 0.000 1.215 93 Q HN 0.390 nan 8.270 nan 0.000 0.437 94 V N 3.901 123.978 119.914 0.271 0.000 2.540 94 V HA 0.463 4.583 4.120 0.000 0.000 0.302 94 V C -0.517 175.502 176.094 -0.126 0.000 1.035 94 V CA -0.730 61.660 62.300 0.150 0.000 0.873 94 V CB 1.846 33.721 31.823 0.088 0.000 0.992 94 V HN 0.830 nan 8.190 nan 0.000 0.428 95 E N 3.289 123.282 120.200 -0.345 0.000 2.277 95 E HA 0.676 5.026 4.350 0.000 0.000 0.266 95 E C -1.390 175.056 176.600 -0.257 0.000 0.901 95 E CA -0.819 55.277 56.400 -0.505 0.000 0.782 95 E CB 3.008 32.072 29.700 -1.060 0.000 1.228 95 E HN 0.532 nan 8.360 nan 0.000 0.424 96 I N 1.444 121.870 120.570 -0.240 0.000 2.474 96 I HA 0.543 4.713 4.170 0.000 0.000 0.294 96 I C -0.619 175.318 176.117 -0.301 0.000 1.005 96 I CA -0.666 60.502 61.300 -0.220 0.000 1.113 96 I CB 1.878 39.756 38.000 -0.204 0.000 1.289 96 I HN 0.446 nan 8.210 nan 0.000 0.436 97 A N 4.379 127.044 122.820 -0.258 0.000 2.356 97 A HA 0.549 4.869 4.320 0.000 0.000 0.310 97 A C -0.181 177.278 177.584 -0.208 0.000 1.075 97 A CA -0.543 51.348 52.037 -0.244 0.000 0.746 97 A CB 0.594 19.530 19.000 -0.107 0.000 1.221 97 A HN 0.809 nan 8.150 nan 0.000 0.443 98 H N 1.109 120.188 119.070 0.014 0.000 2.592 98 H HA 0.093 4.649 4.556 0.000 0.000 0.265 98 H C -0.027 175.318 175.328 0.028 0.000 0.955 98 H CA 1.066 57.125 56.048 0.018 0.000 1.175 98 H CB 0.269 30.040 29.762 0.016 0.000 1.433 98 H HN 0.851 nan 8.280 nan 0.000 0.537 99 N N -1.878 116.896 118.700 0.124 0.000 2.647 99 N HA 0.272 5.012 4.740 0.000 0.000 0.266 99 N C 1.246 176.809 175.510 0.088 0.000 1.373 99 N CA -0.276 52.838 53.050 0.107 0.000 0.807 99 N CB 0.573 39.133 38.487 0.121 0.000 1.513 99 N HN -0.146 nan 8.380 nan 0.000 0.505 100 G N -0.114 108.741 108.800 0.092 0.000 2.476 100 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 100 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 100 G C 0.875 175.831 174.900 0.094 0.000 1.164 100 G CA 0.690 45.838 45.100 0.080 0.000 0.768 100 G HN 0.512 nan 8.290 nan 0.000 0.560 101 F N 1.420 121.375 119.950 0.009 0.000 2.095 101 F HA -0.089 4.438 4.527 0.000 0.000 0.298 101 F C 2.309 178.110 175.800 0.003 0.000 1.104 101 F CA 2.047 60.051 58.000 0.006 0.000 1.232 101 F CB -0.105 38.900 39.000 0.008 0.000 0.987 101 F HN 0.199 nan 8.300 nan 0.000 0.475 102 D N -0.068 120.396 120.400 0.107 0.000 2.144 102 D HA -0.140 4.500 4.640 0.000 0.000 0.200 102 D C 2.220 178.476 176.300 -0.074 0.000 0.978 102 D CA 1.272 55.278 54.000 0.009 0.000 0.833 102 D CB -0.269 40.557 40.800 0.044 0.000 0.961 102 D HN 0.325 nan 8.370 nan 0.000 0.470 103 A N 0.012 122.802 122.820 -0.050 0.000 1.877 103 A HA 0.015 4.335 4.320 0.000 0.000 0.216 103 A C 2.374 179.911 177.584 -0.079 0.000 1.186 103 A CA 2.014 54.021 52.037 -0.050 0.000 0.620 103 A CB -1.277 17.710 19.000 -0.022 0.000 0.822 103 A HN 0.336 nan 8.150 nan 0.000 0.443 104 G N -0.065 108.659 108.800 -0.126 0.000 2.446 104 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 104 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 104 G C 1.426 176.201 174.900 -0.208 0.000 1.168 104 G CA 1.121 46.124 45.100 -0.162 0.000 0.771 104 G HN 0.337 nan 8.290 nan 0.000 0.551 105 I N 0.940 121.313 120.570 -0.328 0.000 2.179 105 I HA -0.103 4.067 4.170 0.000 0.000 0.242 105 I C 2.596 178.643 176.117 -0.116 0.000 1.088 105 I CA 1.356 62.489 61.300 -0.278 0.000 1.357 105 I CB -0.765 37.017 38.000 -0.362 0.000 1.051 105 I HN 0.205 nan 8.210 nan 0.000 0.409 106 K N 0.241 120.595 120.400 -0.077 0.000 2.283 106 K HA -0.069 4.252 4.320 0.000 0.000 0.202 106 K C 2.099 178.742 176.600 0.072 0.000 1.048 106 K CA 0.626 56.922 56.287 0.015 0.000 0.948 106 K CB -0.074 32.428 32.500 0.002 0.000 0.742 106 K HN 0.265 nan 8.250 nan 0.000 0.458 107 L N 0.681 121.912 121.223 0.013 0.000 2.127 107 L HA -0.240 4.100 4.340 0.000 0.000 0.211 107 L C 2.493 179.364 176.870 0.001 0.000 1.089 107 L CA 1.623 56.468 54.840 0.008 0.000 0.757 107 L CB -0.407 41.639 42.059 -0.022 0.000 0.899 107 L HN 0.287 nan 8.230 nan 0.000 0.434 108 S N -2.321 113.374 115.700 -0.009 0.000 2.483 108 S HA -0.074 4.397 4.470 0.000 0.000 0.221 108 S C 1.913 176.524 174.600 0.017 0.000 1.030 108 S CA 0.506 58.701 58.200 -0.007 0.000 0.925 108 S CB -0.259 62.928 63.200 -0.022 0.000 0.795 108 S HN 0.475 nan 8.310 nan 0.000 0.511 109 T N -2.029 112.548 114.554 0.038 0.000 3.023 109 T HA 0.171 4.522 4.350 0.000 0.000 0.266 109 T C 1.115 175.911 174.700 0.159 0.000 1.093 109 T CA 0.489 62.630 62.100 0.069 0.000 1.129 109 T CB -0.400 68.496 68.868 0.046 0.000 0.899 109 T HN 0.372 nan 8.240 nan 0.000 0.491 110 F N 1.621 121.556 119.950 -0.024 0.000 2.746 110 F HA 0.397 4.925 4.527 0.001 0.000 0.313 110 F C 0.199 175.994 175.800 -0.009 0.000 1.095 110 F CA -0.966 57.026 58.000 -0.014 0.000 1.224 110 F CB 0.278 39.267 39.000 -0.018 0.000 1.060 110 F HN 0.093 nan 8.300 nan 0.000 0.584 111 E N 2.398 122.560 120.200 -0.063 0.000 2.160 111 E HA -0.191 4.159 4.350 0.000 0.000 0.180 111 E C -2.291 174.153 176.600 -0.260 0.000 1.452 111 E CA 0.124 56.442 56.400 -0.137 0.000 0.683 111 E CB -1.392 28.241 29.700 -0.111 0.000 1.072 111 E HN 0.275 nan 8.360 nan 0.000 0.332 112 P HA 0.050 nan 4.420 nan 0.000 0.274 112 P C 0.450 177.668 177.300 -0.135 0.000 1.231 112 P CA 0.160 63.107 63.100 -0.256 0.000 0.790 112 P CB 1.321 32.991 31.700 -0.051 0.000 0.951 113 A N 3.349 126.105 122.820 -0.107 0.000 1.929 113 A HA 0.058 4.378 4.320 0.000 0.000 0.216 113 A C 1.147 178.699 177.584 -0.054 0.000 1.176 113 A CA 1.151 53.160 52.037 -0.048 0.000 0.628 113 A CB -0.584 18.427 19.000 0.018 0.000 0.816 113 A HN 0.576 nan 8.150 nan 0.000 0.444 114 I N -1.291 119.235 120.570 -0.075 0.000 2.647 114 I HA 0.417 4.587 4.170 0.000 0.000 0.295 114 I C -0.528 175.549 176.117 -0.066 0.000 1.078 114 I CA -0.273 60.968 61.300 -0.098 0.000 1.048 114 I CB 2.215 40.098 38.000 -0.194 0.000 1.239 114 I HN 0.229 nan 8.210 nan 0.000 0.421 115 M N 5.447 125.013 119.600 -0.057 0.000 2.181 115 M HA 0.437 4.918 4.480 0.000 0.000 0.323 115 M C -0.575 175.691 176.300 -0.056 0.000 1.004 115 M CA -0.395 54.883 55.300 -0.036 0.000 0.941 115 M CB 1.576 34.165 32.600 -0.018 0.000 1.579 115 M HN 0.727 nan 8.290 nan 0.000 0.427 116 T N 2.943 117.462 114.554 -0.058 0.000 2.806 116 T HA 0.591 4.941 4.350 0.000 0.000 0.290 116 T C -0.896 173.782 174.700 -0.037 0.000 0.966 116 T CA -0.772 61.288 62.100 -0.067 0.000 1.060 116 T CB 1.238 70.056 68.868 -0.084 0.000 0.927 116 T HN 0.616 nan 8.240 nan 0.000 0.485 117 L N 2.886 124.088 121.223 -0.035 0.000 2.406 117 L HA 0.538 4.878 4.340 0.000 0.000 0.270 117 L C -0.833 176.033 176.870 -0.007 0.000 0.982 117 L CA -0.470 54.361 54.840 -0.015 0.000 0.843 117 L CB 1.616 43.666 42.059 -0.015 0.000 1.225 117 L HN 0.860 nan 8.230 nan 0.000 0.412 118 D N 3.333 123.740 120.400 0.012 0.000 2.351 118 D HA 0.200 4.841 4.640 0.000 0.000 0.251 118 D C 0.822 177.134 176.300 0.019 0.000 1.137 118 D CA 0.111 54.126 54.000 0.026 0.000 0.879 118 D CB 0.958 41.787 40.800 0.048 0.000 1.181 118 D HN 0.652 nan 8.370 nan 0.000 0.448 119 L N 2.421 123.653 121.223 0.015 0.000 2.591 119 L HA 0.097 4.437 4.340 0.000 0.000 0.228 119 L C 0.795 177.672 176.870 0.011 0.000 1.133 119 L CA 0.172 55.016 54.840 0.005 0.000 0.880 119 L CB 0.100 42.153 42.059 -0.011 0.000 1.033 119 L HN 0.335 nan 8.230 nan 0.000 0.450 120 S N 0.096 115.810 115.700 0.023 0.000 2.588 120 S HA 0.342 4.812 4.470 0.000 0.000 0.245 120 S C 0.480 175.094 174.600 0.024 0.000 1.021 120 S CA -0.297 57.917 58.200 0.023 0.000 1.006 120 S CB 0.073 63.291 63.200 0.031 0.000 0.830 120 S HN 0.210 nan 8.310 nan 0.000 0.468 121 M N 2.500 122.115 119.600 0.024 0.000 2.143 121 M HA 0.237 4.717 4.480 0.000 0.000 0.348 121 M C -1.863 174.449 176.300 0.020 0.000 1.375 121 M CA -2.015 53.301 55.300 0.027 0.000 1.124 121 M CB 0.689 33.309 32.600 0.033 0.000 1.669 121 M HN -0.097 nan 8.290 nan 0.000 0.469 122 P HA -0.098 nan 4.420 nan 0.000 0.220 122 P C 0.571 177.879 177.300 0.014 0.000 1.148 122 P CA 1.257 64.365 63.100 0.013 0.000 0.803 122 P CB 0.215 31.921 31.700 0.010 0.000 0.782 123 K N -1.822 118.589 120.400 0.019 0.000 2.334 123 K HA 0.132 4.452 4.320 0.000 0.000 0.195 123 K C 0.245 176.860 176.600 0.026 0.000 1.045 123 K CA -0.064 56.235 56.287 0.021 0.000 1.004 123 K CB 0.151 32.666 32.500 0.025 0.000 0.837 123 K HN 0.044 nan 8.250 nan 0.000 0.510 124 L N 1.944 123.184 121.223 0.027 0.000 2.305 124 L HA 0.263 4.603 4.340 0.000 0.000 0.284 124 L C -1.083 175.798 176.870 0.018 0.000 1.013 124 L CA -0.399 54.457 54.840 0.027 0.000 0.819 124 L CB 1.391 43.470 42.059 0.034 0.000 1.227 124 L HN -0.094 nan 8.230 nan 0.000 0.417 125 D N 3.367 123.776 120.400 0.015 0.000 2.380 125 D HA 0.218 4.859 4.640 0.000 0.000 0.230 125 D C 1.087 177.390 176.300 0.005 0.000 1.154 125 D CA 0.285 54.289 54.000 0.008 0.000 0.859 125 D CB 1.829 42.633 40.800 0.006 0.000 1.045 125 D HN 0.816 nan 8.370 nan 0.000 0.495 126 G N 3.466 112.266 108.800 0.000 0.000 2.469 126 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 126 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 126 G C 1.457 176.352 174.900 -0.009 0.000 1.136 126 G CA 0.382 45.479 45.100 -0.004 0.000 0.759 126 G HN 0.485 nan 8.290 nan 0.000 0.562 127 L N 0.747 121.964 121.223 -0.011 0.000 2.141 127 L HA 0.039 4.379 4.340 0.000 0.000 0.209 127 L C 2.284 179.150 176.870 -0.007 0.000 1.094 127 L CA 1.392 56.225 54.840 -0.012 0.000 0.763 127 L CB -0.365 41.685 42.059 -0.015 0.000 0.908 127 L HN 0.070 nan 8.230 nan 0.000 0.437 128 D N -1.088 119.311 120.400 -0.002 0.000 2.117 128 D HA -0.122 4.519 4.640 0.000 0.000 0.198 128 D C 2.418 178.718 176.300 0.001 0.000 0.982 128 D CA 0.997 54.998 54.000 0.001 0.000 0.828 128 D CB -0.122 40.682 40.800 0.007 0.000 0.967 128 D HN 0.078 nan 8.370 nan 0.000 0.464 129 V N 1.108 121.023 119.914 0.001 0.000 2.261 129 V HA -0.234 3.886 4.120 0.000 0.000 0.246 129 V C 2.496 178.587 176.094 -0.006 0.000 1.047 129 V CA 1.254 63.553 62.300 -0.002 0.000 1.015 129 V CB -0.381 31.441 31.823 -0.002 0.000 0.642 129 V HN 0.173 nan 8.190 nan 0.000 0.446 130 I N -0.627 119.938 120.570 -0.008 0.000 2.163 130 I HA -0.266 3.905 4.170 0.000 0.000 0.243 130 I C 2.730 178.842 176.117 -0.008 0.000 1.085 130 I CA 1.685 62.979 61.300 -0.010 0.000 1.347 130 I CB -0.481 37.511 38.000 -0.012 0.000 1.044 130 I HN 0.177 nan 8.210 nan 0.000 0.408 131 R N 0.231 120.727 120.500 -0.007 0.000 2.096 131 R HA -0.125 4.215 4.340 0.000 0.000 0.235 131 R C 2.506 178.803 176.300 -0.004 0.000 1.127 131 R CA 1.744 57.840 56.100 -0.005 0.000 0.968 131 R CB -0.296 30.002 30.300 -0.004 0.000 0.861 131 R HN 0.316 nan 8.270 nan 0.000 0.440 132 S N 0.842 116.540 115.700 -0.003 0.000 2.371 132 S HA -0.094 4.377 4.470 0.000 0.000 0.224 132 S C 1.704 176.300 174.600 -0.007 0.000 1.029 132 S CA 0.681 58.880 58.200 -0.003 0.000 0.978 132 S CB -0.169 63.031 63.200 -0.001 0.000 0.833 132 S HN 0.113 nan 8.310 nan 0.000 0.466 133 L N 2.384 123.601 121.223 -0.009 0.000 1.973 133 L HA 0.038 4.378 4.340 0.000 0.000 0.208 133 L C 2.380 179.244 176.870 -0.011 0.000 1.073 133 L CA 1.729 56.561 54.840 -0.012 0.000 0.746 133 L CB -0.651 41.400 42.059 -0.014 0.000 0.891 133 L HN 0.068 nan 8.230 nan 0.000 0.433 134 R N -0.632 119.862 120.500 -0.010 0.000 2.083 134 R HA -0.179 4.161 4.340 0.000 0.000 0.237 134 R C 2.229 178.525 176.300 -0.008 0.000 1.137 134 R CA 1.640 57.734 56.100 -0.009 0.000 0.951 134 R CB -0.787 29.508 30.300 -0.008 0.000 0.851 134 R HN 0.455 nan 8.270 nan 0.000 0.434 135 Q N 0.648 120.444 119.800 -0.007 0.000 2.062 135 Q HA -0.018 4.322 4.340 0.000 0.000 0.196 135 Q C 0.344 176.341 176.000 -0.005 0.000 0.967 135 Q CA 1.125 56.925 55.803 -0.005 0.000 0.832 135 Q CB -0.018 28.718 28.738 -0.004 0.000 0.899 135 Q HN 0.244 nan 8.270 nan 0.000 0.442 136 N N 0.906 119.603 118.700 -0.005 0.000 3.259 136 N HA 0.108 4.848 4.740 0.000 0.000 0.308 136 N C -1.046 174.460 175.510 -0.006 0.000 1.334 136 N CA 0.048 53.096 53.050 -0.005 0.000 1.202 136 N CB 0.154 38.639 38.487 -0.003 0.000 1.485 136 N HN 0.107 nan 8.380 nan 0.000 0.549 137 K N -1.816 118.580 120.400 -0.007 0.000 3.088 137 K HA -0.168 4.152 4.320 0.000 0.000 0.273 137 K C -0.714 175.880 176.600 -0.009 0.000 1.111 137 K CA 0.300 56.583 56.287 -0.007 0.000 0.803 137 K CB -1.764 30.733 32.500 -0.005 0.000 1.226 137 K HN 0.117 nan 8.250 nan 0.000 0.485 138 V N 1.161 121.068 119.914 -0.012 0.000 2.508 138 V HA 0.320 4.440 4.120 0.000 0.000 0.281 138 V C 0.957 177.042 176.094 -0.015 0.000 1.041 138 V CA 0.202 62.493 62.300 -0.015 0.000 1.016 138 V CB 1.092 32.904 31.823 -0.018 0.000 0.984 138 V HN 0.375 nan 8.190 nan 0.000 0.478 139 A N 4.589 127.400 122.820 -0.015 0.000 2.271 139 A HA 0.579 4.899 4.320 0.000 0.000 0.288 139 A C 0.824 178.397 177.584 -0.019 0.000 1.094 139 A CA -0.531 51.497 52.037 -0.015 0.000 0.828 139 A CB 0.015 19.007 19.000 -0.014 0.000 1.091 139 A HN 1.010 nan 8.150 nan 0.000 0.493 140 N N -0.164 118.524 118.700 -0.020 0.000 2.727 140 N HA -0.150 4.590 4.740 0.000 0.000 0.249 140 N C -0.476 175.017 175.510 -0.028 0.000 1.048 140 N CA 1.294 54.329 53.050 -0.025 0.000 0.714 140 N CB -1.560 36.909 38.487 -0.029 0.000 0.959 140 N HN 0.806 nan 8.380 nan 0.000 0.544 141 Q N 0.552 120.338 119.800 -0.023 0.000 2.300 141 Q HA 0.156 4.496 4.340 0.000 0.000 0.280 141 Q C -1.622 174.362 176.000 -0.027 0.000 1.033 141 Q CA -0.817 54.972 55.803 -0.023 0.000 0.903 141 Q CB 0.536 29.262 28.738 -0.019 0.000 1.195 141 Q HN 0.262 nan 8.270 nan 0.000 0.386 142 P HA 0.067 nan 4.420 nan 0.000 0.274 142 P C -1.011 176.270 177.300 -0.033 0.000 1.246 142 P CA -0.428 62.651 63.100 -0.035 0.000 0.795 142 P CB 0.730 32.408 31.700 -0.037 0.000 1.006 143 K N 1.701 122.078 120.400 -0.038 0.000 2.326 143 K HA 0.337 4.657 4.320 0.000 0.000 0.275 143 K C 0.284 176.856 176.600 -0.047 0.000 1.018 143 K CA -0.159 56.105 56.287 -0.038 0.000 0.962 143 K CB 0.175 32.650 32.500 -0.041 0.000 0.953 143 K HN 0.462 nan 8.250 nan 0.000 0.475 144 I N 3.106 123.654 120.570 -0.038 0.000 2.339 144 I HA 0.127 4.297 4.170 0.000 0.000 0.290 144 I C -0.424 175.668 176.117 -0.041 0.000 0.994 144 I CA -1.136 60.141 61.300 -0.038 0.000 1.191 144 I CB 1.153 39.139 38.000 -0.024 0.000 1.343 144 I HN 0.245 nan 8.210 nan 0.000 0.458 145 L N 8.699 129.884 121.223 -0.063 0.000 2.283 145 L HA 0.411 4.751 4.340 0.000 0.000 0.281 145 L C -0.383 176.448 176.870 -0.065 0.000 1.033 145 L CA -0.272 54.523 54.840 -0.075 0.000 0.848 145 L CB 1.161 43.143 42.059 -0.129 0.000 1.226 145 L HN 0.289 nan 8.230 nan 0.000 0.429 146 V N 5.732 125.634 119.914 -0.021 0.000 2.614 146 V HA 0.238 4.358 4.120 0.000 0.000 0.291 146 V C -0.081 175.998 176.094 -0.025 0.000 1.049 146 V CA -0.352 61.940 62.300 -0.013 0.000 1.038 146 V CB 1.712 33.536 31.823 0.002 0.000 0.980 146 V HN 0.453 nan 8.190 nan 0.000 0.481 147 V N 5.279 125.168 119.914 -0.042 0.000 2.333 147 V HA 0.274 4.394 4.120 0.000 0.000 0.274 147 V C 0.507 176.611 176.094 0.017 0.000 1.028 147 V CA -0.228 62.041 62.300 -0.051 0.000 0.851 147 V CB 1.325 33.126 31.823 -0.037 0.000 1.000 147 V HN 0.916 nan 8.190 nan 0.000 0.456 148 S N 4.087 119.816 115.700 0.050 0.000 2.568 148 S HA 0.519 4.990 4.470 0.000 0.000 0.282 148 S C 0.633 175.263 174.600 0.050 0.000 1.338 148 S CA 0.363 58.584 58.200 0.035 0.000 1.045 148 S CB 0.802 64.042 63.200 0.067 0.000 0.873 148 S HN 1.007 nan 8.310 nan 0.000 0.516 149 G N 1.841 110.653 108.800 0.019 0.000 2.828 149 G HA2 0.454 4.414 3.960 0.000 0.000 0.244 149 G HA3 0.454 4.414 3.960 0.000 0.000 0.244 149 G C 0.669 175.581 174.900 0.019 0.000 1.365 149 G CA -0.321 44.795 45.100 0.027 0.000 1.041 149 G HN 0.827 nan 8.290 nan 0.000 0.560 150 L N -2.109 119.124 121.223 0.016 0.000 2.291 150 L HA 0.275 4.615 4.340 0.000 0.000 0.214 150 L C 0.869 177.738 176.870 -0.002 0.000 1.120 150 L CA 0.717 55.564 54.840 0.011 0.000 0.799 150 L CB -0.346 41.720 42.059 0.012 0.000 0.925 150 L HN 0.173 nan 8.230 nan 0.000 0.446 151 D N 1.199 121.593 120.400 -0.009 0.000 2.383 151 D HA 0.040 4.680 4.640 0.000 0.000 0.245 151 D C 0.782 177.058 176.300 -0.039 0.000 1.263 151 D CA 0.210 54.199 54.000 -0.020 0.000 0.936 151 D CB 0.862 41.650 40.800 -0.019 0.000 1.053 151 D HN 0.290 nan 8.370 nan 0.000 0.507 152 K N 1.861 122.238 120.400 -0.039 0.000 2.155 152 K HA -0.045 4.275 4.320 0.000 0.000 0.203 152 K C 1.902 178.457 176.600 -0.075 0.000 1.052 152 K CA 0.852 57.101 56.287 -0.063 0.000 0.948 152 K CB 0.216 32.692 32.500 -0.041 0.000 0.728 152 K HN 0.349 nan 8.250 nan 0.000 0.448 153 A N 1.759 124.548 122.820 -0.052 0.000 1.902 153 A HA -0.177 4.143 4.320 0.000 0.000 0.217 153 A C 1.873 179.423 177.584 -0.058 0.000 1.181 153 A CA 1.385 53.393 52.037 -0.048 0.000 0.623 153 A CB -0.193 18.788 19.000 -0.031 0.000 0.818 153 A HN 0.067 nan 8.150 nan 0.000 0.443 154 K N -0.767 119.599 120.400 -0.056 0.000 2.057 154 K HA -0.120 4.200 4.320 0.000 0.000 0.207 154 K C 1.972 178.520 176.600 -0.087 0.000 1.049 154 K CA 1.394 57.647 56.287 -0.057 0.000 0.931 154 K CB -0.573 31.901 32.500 -0.043 0.000 0.714 154 K HN 0.470 nan 8.250 nan 0.000 0.440 155 L N 1.928 123.077 121.223 -0.124 0.000 2.012 155 L HA -0.210 4.130 4.340 0.000 0.000 0.210 155 L C 2.151 178.871 176.870 -0.251 0.000 1.073 155 L CA 1.815 56.527 54.840 -0.213 0.000 0.748 155 L CB -0.444 41.440 42.059 -0.292 0.000 0.891 155 L HN 0.121 nan 8.230 nan 0.000 0.431 156 Q N -0.592 119.087 119.800 -0.203 0.000 2.172 156 Q HA -0.218 4.123 4.340 0.000 0.000 0.200 156 Q C 2.228 178.170 176.000 -0.096 0.000 0.964 156 Q CA 1.538 57.245 55.803 -0.160 0.000 0.855 156 Q CB -0.337 28.336 28.738 -0.107 0.000 0.918 156 Q HN 0.716 nan 8.270 nan 0.000 0.444 157 Q N 0.262 120.014 119.800 -0.080 0.000 2.124 157 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 157 Q C 1.921 177.891 176.000 -0.050 0.000 0.977 157 Q CA 1.335 57.107 55.803 -0.053 0.000 0.850 157 Q CB 0.004 28.715 28.738 -0.044 0.000 0.901 157 Q HN 0.385 nan 8.270 nan 0.000 0.429 158 A N -0.438 122.342 122.820 -0.067 0.000 1.898 158 A HA -0.121 4.199 4.320 0.000 0.000 0.216 158 A C 2.175 179.735 177.584 -0.039 0.000 1.181 158 A CA 1.333 53.338 52.037 -0.053 0.000 0.620 158 A CB -0.649 18.312 19.000 -0.065 0.000 0.819 158 A HN 0.286 nan 8.150 nan 0.000 0.442 159 V N 0.059 119.943 119.914 -0.051 0.000 2.343 159 V HA -0.226 3.894 4.120 0.000 0.000 0.247 159 V C 2.753 178.846 176.094 -0.002 0.000 1.051 159 V CA 2.503 64.797 62.300 -0.009 0.000 1.036 159 V CB -1.157 30.669 31.823 0.005 0.000 0.654 159 V HN 0.648 nan 8.190 nan 0.000 0.451 160 T N -0.922 113.624 114.554 -0.013 0.000 2.904 160 T HA -0.170 4.181 4.350 0.000 0.000 0.267 160 T C 1.830 176.526 174.700 -0.008 0.000 1.059 160 T CA 1.352 63.448 62.100 -0.007 0.000 1.137 160 T CB -0.168 68.693 68.868 -0.011 0.000 0.879 160 T HN 0.396 nan 8.240 nan 0.000 0.467 161 E N 0.575 120.767 120.200 -0.013 0.000 2.274 161 E HA 0.092 4.443 4.350 0.000 0.000 0.194 161 E C 1.566 178.161 176.600 -0.009 0.000 0.996 161 E CA 0.957 57.350 56.400 -0.012 0.000 0.840 161 E CB -0.199 29.492 29.700 -0.015 0.000 0.772 161 E HN 0.570 nan 8.360 nan 0.000 0.491 162 G N -1.760 107.036 108.800 -0.007 0.000 3.288 162 G HA2 -0.026 3.934 3.960 0.000 0.000 0.219 162 G HA3 -0.026 3.934 3.960 0.000 0.000 0.219 162 G C 0.074 174.972 174.900 -0.003 0.000 0.944 162 G CA -0.231 44.866 45.100 -0.005 0.000 0.854 162 G HN 0.394 nan 8.290 nan 0.000 0.632 163 A N 0.814 123.634 122.820 -0.001 0.000 2.488 163 A HA 0.507 4.827 4.320 0.000 0.000 0.249 163 A C 1.069 178.665 177.584 0.020 0.000 1.083 163 A CA 0.761 52.802 52.037 0.007 0.000 0.768 163 A CB 0.254 19.260 19.000 0.011 0.000 1.017 163 A HN 0.196 nan 8.150 nan 0.000 0.496 164 D N 0.433 120.839 120.400 0.010 0.000 2.249 164 D HA 0.014 4.655 4.640 0.000 0.000 0.205 164 D C -0.069 176.240 176.300 0.015 0.000 0.962 164 D CA 1.233 55.237 54.000 0.007 0.000 0.860 164 D CB 0.401 41.194 40.800 -0.011 0.000 0.955 164 D HN 0.678 nan 8.370 nan 0.000 0.505 165 D N -1.706 118.710 120.400 0.026 0.000 2.725 165 D HA 0.178 4.818 4.640 0.000 0.000 0.292 165 D C -1.618 174.738 176.300 0.092 0.000 1.288 165 D CA -0.685 53.328 54.000 0.022 0.000 0.784 165 D CB 1.095 41.857 40.800 -0.064 0.000 1.308 165 D HN -0.045 nan 8.370 nan 0.000 0.429 166 Y N -0.824 119.429 120.300 -0.077 0.000 2.588 166 Y HA 0.735 5.285 4.550 0.000 0.000 0.343 166 Y C -1.499 174.324 175.900 -0.129 0.000 1.065 166 Y CA -1.196 56.843 58.100 -0.101 0.000 1.038 166 Y CB 1.026 39.444 38.460 -0.070 0.000 1.297 166 Y HN 0.230 nan 8.280 nan 0.000 0.467 167 L N 3.024 124.204 121.223 -0.073 0.000 2.309 167 L HA 0.463 4.803 4.340 0.000 0.000 0.282 167 L C -0.142 176.761 176.870 0.055 0.000 1.036 167 L CA -0.597 54.121 54.840 -0.203 0.000 0.806 167 L CB 1.647 43.289 42.059 -0.694 0.000 1.220 167 L HN 0.741 nan 8.230 nan 0.000 0.429 168 E N 1.769 122.030 120.200 0.102 0.000 2.351 168 E HA 0.239 4.589 4.350 0.000 0.000 0.255 168 E C -0.636 176.109 176.600 0.242 0.000 1.188 168 E CA -0.551 55.969 56.400 0.200 0.000 0.940 168 E CB 0.945 30.733 29.700 0.147 0.000 1.094 168 E HN 0.282 nan 8.360 nan 0.000 0.474 169 K N 2.296 122.810 120.400 0.189 0.000 2.367 169 K HA 0.317 4.638 4.320 0.000 0.000 0.263 169 K C -2.301 174.363 176.600 0.107 0.000 1.000 169 K CA -1.594 54.794 56.287 0.169 0.000 0.891 169 K CB 0.688 33.265 32.500 0.127 0.000 1.117 169 K HN 0.315 nan 8.250 nan 0.000 0.443 170 P HA 0.356 nan 4.420 nan 0.000 0.281 170 P C -1.152 176.224 177.300 0.128 0.000 1.264 170 P CA -0.566 62.574 63.100 0.067 0.000 0.824 170 P CB 0.496 32.175 31.700 -0.035 0.000 1.092 171 F N -0.882 119.076 119.950 0.015 0.000 2.532 171 F HA 0.572 5.099 4.527 0.000 0.000 0.321 171 F C -0.323 175.481 175.800 0.006 0.000 1.089 171 F CA -1.356 56.649 58.000 0.008 0.000 0.926 171 F CB 0.871 39.876 39.000 0.007 0.000 1.168 171 F HN 0.198 nan 8.300 nan 0.000 0.459 172 D N 0.673 121.131 120.400 0.097 0.000 2.388 172 D HA 0.230 4.870 4.640 0.000 0.000 0.254 172 D C 0.253 176.624 176.300 0.119 0.000 1.111 172 D CA -0.629 53.383 54.000 0.019 0.000 0.993 172 D CB 0.465 41.276 40.800 0.018 0.000 1.118 172 D HN 0.456 nan 8.370 nan 0.000 0.502 173 N N 0.129 118.867 118.700 0.062 0.000 2.223 173 N HA -0.131 4.609 4.740 0.000 0.000 0.185 173 N C 0.815 176.393 175.510 0.112 0.000 1.016 173 N CA 0.821 53.932 53.050 0.102 0.000 0.863 173 N CB -0.253 38.270 38.487 0.060 0.000 0.983 173 N HN 0.467 nan 8.380 nan 0.000 0.429 174 D N 0.914 121.364 120.400 0.083 0.000 2.097 174 D HA -0.074 4.566 4.640 0.000 0.000 0.195 174 D C 1.807 178.155 176.300 0.079 0.000 0.989 174 D CA 1.185 55.227 54.000 0.070 0.000 0.827 174 D CB -0.228 40.600 40.800 0.045 0.000 0.966 174 D HN 0.231 nan 8.370 nan 0.000 0.456 175 A N 0.793 123.671 122.820 0.097 0.000 1.933 175 A HA -0.137 4.183 4.320 0.000 0.000 0.218 175 A C 2.184 179.811 177.584 0.071 0.000 1.175 175 A CA 1.021 53.107 52.037 0.083 0.000 0.628 175 A CB -0.677 18.388 19.000 0.109 0.000 0.814 175 A HN 0.252 nan 8.150 nan 0.000 0.444 176 L N -0.207 121.104 121.223 0.146 0.000 2.017 176 L HA -0.112 4.229 4.340 0.000 0.000 0.208 176 L C 2.225 179.122 176.870 0.045 0.000 1.073 176 L CA 1.873 56.760 54.840 0.078 0.000 0.745 176 L CB -0.475 41.716 42.059 0.221 0.000 0.894 176 L HN 0.385 nan 8.230 nan 0.000 0.432 177 L N -0.764 120.526 121.223 0.112 0.000 2.156 177 L HA -0.125 4.215 4.340 0.000 0.000 0.208 177 L C 2.168 179.192 176.870 0.256 0.000 1.095 177 L CA 0.837 55.798 54.840 0.201 0.000 0.770 177 L CB -0.771 41.434 42.059 0.242 0.000 0.914 177 L HN 0.280 nan 8.230 nan 0.000 0.439 178 D N 0.191 120.668 120.400 0.127 0.000 2.117 178 D HA -0.116 4.524 4.640 0.000 0.000 0.198 178 D C 2.358 178.704 176.300 0.077 0.000 0.982 178 D CA 1.069 55.123 54.000 0.091 0.000 0.828 178 D CB -0.030 40.791 40.800 0.036 0.000 0.967 178 D HN 0.213 nan 8.370 nan 0.000 0.464 179 R N 0.169 120.679 120.500 0.016 0.000 2.115 179 R HA 0.002 4.343 4.340 0.000 0.000 0.226 179 R C 2.285 178.557 176.300 -0.047 0.000 1.100 179 R CA 0.394 56.473 56.100 -0.036 0.000 0.980 179 R CB 0.003 30.244 30.300 -0.099 0.000 0.875 179 R HN 0.203 nan 8.270 nan 0.000 0.445 180 I N 0.295 120.824 120.570 -0.067 0.000 2.142 180 I HA -0.250 3.921 4.170 0.000 0.000 0.240 180 I C 1.977 178.036 176.117 -0.098 0.000 1.078 180 I CA 1.815 63.000 61.300 -0.192 0.000 1.343 180 I CB -1.020 36.746 38.000 -0.390 0.000 1.046 180 I HN 0.207 nan 8.210 nan 0.000 0.405 181 H N 0.633 119.735 119.070 0.053 0.000 2.387 181 H HA -0.165 4.391 4.556 0.000 0.000 0.299 181 H C 1.984 177.364 175.328 0.088 0.000 1.099 181 H CA 1.734 57.879 56.048 0.161 0.000 1.315 181 H CB -0.082 29.783 29.762 0.171 0.000 1.380 181 H HN 0.284 nan 8.280 nan 0.000 0.513 182 D N 0.102 120.593 120.400 0.152 0.000 2.144 182 D HA -0.112 4.529 4.640 0.000 0.000 0.199 182 D C 2.097 178.421 176.300 0.041 0.000 0.984 182 D CA 0.710 54.756 54.000 0.077 0.000 0.834 182 D CB -0.046 40.776 40.800 0.036 0.000 0.955 182 D HN 0.345 nan 8.370 nan 0.000 0.465 183 L N 0.539 121.768 121.223 0.011 0.000 2.191 183 L HA -0.120 4.220 4.340 0.000 0.000 0.212 183 L C 1.944 178.820 176.870 0.009 0.000 1.103 183 L CA 0.656 55.489 54.840 -0.011 0.000 0.769 183 L CB -0.063 41.964 42.059 -0.054 0.000 0.908 183 L HN -0.008 nan 8.230 nan 0.000 0.438 184 V N -4.764 115.174 119.914 0.041 0.000 3.177 184 V HA 0.313 4.433 4.120 0.000 0.000 0.342 184 V C 0.321 176.459 176.094 0.075 0.000 1.379 184 V CA -0.488 61.851 62.300 0.065 0.000 1.191 184 V CB -0.645 31.248 31.823 0.117 0.000 1.167 184 V HN 0.188 nan 8.190 nan 0.000 0.471 185 N N 0.000 118.741 118.700 0.068 0.000 1.763 185 N HA 0.000 4.740 4.740 0.000 0.000 0.220 185 N CA 0.000 53.088 53.050 0.063 0.000 0.885 185 N CB 0.000 38.532 38.487 0.074 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667