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 2q8o_1_A DATA FIRST_RESID 49 DATA SEQUENCE IEScMVKFEL SSSKWHMTSP KPHcVNTTSD GKLKILQSGT YLIYGQVIPV DATA SEQUENCE DKKYIKDNAP FVVQIYKKND VLQTLMNDFQ ILPIGGVYEL HAGDNIYLKF DATA SEQUENCE NSKDHIQKNN TYWGIILMPD LPFIS 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 49 I HA 0.000 nan 4.170 nan 0.000 0.288 49 I C 0.000 176.128 176.117 0.018 0.000 1.063 49 I CA 0.000 61.301 61.300 0.002 0.000 1.566 49 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 50 E N 2.341 122.547 120.200 0.010 0.000 2.376 50 E HA 0.583 4.933 4.350 -0.000 0.000 0.266 50 E C 0.540 177.222 176.600 0.137 0.000 1.009 50 E CA 0.195 56.630 56.400 0.058 0.000 0.902 50 E CB 0.087 29.811 29.700 0.040 0.000 0.972 50 E HN 2.290 nan 8.360 nan 0.000 0.439 51 S N -0.152 115.614 115.700 0.110 0.000 2.589 51 S HA 0.383 4.853 4.470 -0.000 0.000 0.265 51 S C 0.204 174.886 174.600 0.138 0.000 1.342 51 S CA -0.192 58.072 58.200 0.106 0.000 1.005 51 S CB 1.070 64.312 63.200 0.071 0.000 0.909 51 S HN 1.193 nan 8.310 nan 0.000 0.555 52 c N 4.081 122.732 118.600 0.085 0.000 2.679 52 c HA 0.725 5.295 4.570 -0.000 0.000 0.354 52 c C -0.737 173.397 174.090 0.074 0.000 1.067 52 c CA -0.508 55.836 56.329 0.024 0.000 1.317 52 c CB -0.299 42.102 42.510 -0.182 0.000 1.843 52 c HN 1.000 nan 8.230 nan 0.000 0.459 53 M N 6.749 126.417 119.600 0.113 0.000 2.484 53 M HA 0.808 5.288 4.480 -0.000 0.000 0.289 53 M C -1.514 174.923 176.300 0.229 0.000 1.206 53 M CA -0.390 55.025 55.300 0.192 0.000 0.892 53 M CB 2.092 34.798 32.600 0.176 0.000 1.712 53 M HN 0.607 nan 8.290 nan 0.000 0.462 54 V N 0.687 120.803 119.914 0.336 0.000 2.925 54 V HA 0.757 4.877 4.120 -0.000 0.000 0.311 54 V C -1.571 174.904 176.094 0.635 0.000 1.104 54 V CA -0.731 61.825 62.300 0.427 0.000 0.954 54 V CB 2.046 34.020 31.823 0.252 0.000 1.022 54 V HN 0.990 nan 8.190 nan 0.000 0.427 55 K N 2.972 123.771 120.400 0.665 0.000 2.541 55 K HA 0.522 4.842 4.320 -0.000 0.000 0.250 55 K C -2.227 174.499 176.600 0.210 0.000 0.950 55 K CA -0.543 56.020 56.287 0.460 0.000 0.805 55 K CB 2.118 34.816 32.500 0.330 0.000 1.166 55 K HN 0.782 nan 8.250 nan 0.000 0.430 56 F N 3.800 123.422 119.950 -0.546 0.000 2.410 56 F HA 0.307 4.834 4.527 0.000 0.000 0.349 56 F C -0.197 175.153 175.800 -0.751 0.000 1.117 56 F CA -0.408 56.872 58.000 -1.199 0.000 1.104 56 F CB 1.001 38.643 39.000 -2.262 0.000 1.122 56 F HN 0.387 nan 8.300 nan 0.000 0.483 57 E N 7.010 126.564 120.200 -1.076 0.000 2.081 57 E HA 0.089 4.439 4.350 -0.000 0.000 0.276 57 E C 0.576 176.535 176.600 -1.068 0.000 0.950 57 E CA -0.342 55.599 56.400 -0.765 0.000 0.776 57 E CB 1.841 31.285 29.700 -0.427 0.000 1.094 57 E HN 0.763 nan 8.360 nan 0.000 0.402 58 L N 4.001 124.756 121.223 -0.779 0.000 2.201 58 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 58 L C 2.070 178.748 176.870 -0.320 0.000 1.105 58 L CA 1.809 56.323 54.840 -0.544 0.000 0.775 58 L CB -0.522 41.419 42.059 -0.196 0.000 0.913 58 L HN 0.484 nan 8.230 nan 0.000 0.440 59 S N -1.621 113.923 115.700 -0.260 0.000 2.382 59 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 59 S C 1.836 176.339 174.600 -0.162 0.000 1.027 59 S CA 1.326 59.430 58.200 -0.160 0.000 0.991 59 S CB -0.772 62.355 63.200 -0.122 0.000 0.823 59 S HN 0.648 nan 8.310 nan 0.000 0.469 60 S N -0.817 114.741 115.700 -0.236 0.000 2.526 60 S HA 0.358 4.828 4.470 -0.000 0.000 0.220 60 S C 0.705 175.171 174.600 -0.224 0.000 1.017 60 S CA 0.328 58.418 58.200 -0.184 0.000 0.930 60 S CB -0.137 62.978 63.200 -0.142 0.000 0.856 60 S HN 0.448 nan 8.310 nan 0.000 0.497 61 S N 1.352 116.798 115.700 -0.424 0.000 3.587 61 S HA -0.092 4.378 4.470 -0.000 0.000 0.337 61 S C -0.390 174.033 174.600 -0.295 0.000 1.119 61 S CA 0.673 58.627 58.200 -0.411 0.000 0.976 61 S CB -1.057 62.150 63.200 0.012 0.000 0.922 61 S HN 0.556 nan 8.310 nan 0.000 0.503 62 K N -0.063 120.049 120.400 -0.480 0.000 2.203 62 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 62 K C -0.266 176.185 176.600 -0.248 0.000 0.944 62 K CA -0.407 55.749 56.287 -0.217 0.000 0.829 62 K CB 0.931 33.330 32.500 -0.168 0.000 1.125 62 K HN 0.245 nan 8.250 nan 0.000 0.430 63 W N 1.188 122.528 121.300 0.067 0.000 2.376 63 W HA 0.217 4.877 4.660 -0.000 0.000 0.322 63 W C 0.236 176.731 176.519 -0.039 0.000 1.160 63 W CA -0.164 57.271 57.345 0.149 0.000 1.218 63 W CB 0.742 30.306 29.460 0.174 0.000 1.205 63 W HN 0.461 nan 8.180 nan 0.000 0.559 64 H N 2.738 121.982 119.070 0.289 0.000 2.466 64 H HA 0.610 5.166 4.556 -0.000 0.000 0.338 64 H C -0.039 175.425 175.328 0.227 0.000 1.091 64 H CA -0.580 55.577 56.048 0.182 0.000 1.207 64 H CB 1.146 30.961 29.762 0.088 0.000 1.466 64 H HN 0.177 nan 8.280 nan 0.000 0.493 65 M N 0.617 120.359 119.600 0.237 0.000 2.550 65 M HA 0.222 4.702 4.480 -0.000 0.000 0.292 65 M C 0.808 177.188 176.300 0.132 0.000 1.221 65 M CA -0.791 54.618 55.300 0.182 0.000 0.873 65 M CB 2.470 35.145 32.600 0.125 0.000 1.727 65 M HN 0.695 nan 8.290 nan 0.000 0.459 66 T N -2.418 112.206 114.554 0.117 0.000 2.915 66 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 66 T C 0.725 175.473 174.700 0.080 0.000 1.071 66 T CA 1.055 63.212 62.100 0.095 0.000 1.132 66 T CB -0.312 68.612 68.868 0.093 0.000 0.878 66 T HN 0.771 nan 8.240 nan 0.000 0.479 67 S N -0.163 115.582 115.700 0.075 0.000 2.607 67 S HA 0.563 5.033 4.470 -0.000 0.000 0.273 67 S C -2.709 171.923 174.600 0.052 0.000 1.148 67 S CA -1.398 56.841 58.200 0.065 0.000 0.833 67 S CB 1.697 64.945 63.200 0.081 0.000 1.130 67 S HN -0.142 nan 8.310 nan 0.000 0.470 68 P HA -0.060 nan 4.420 nan 0.000 0.216 68 P C -0.007 177.309 177.300 0.027 0.000 1.154 68 P CA 1.674 64.794 63.100 0.033 0.000 0.865 68 P CB 0.031 31.748 31.700 0.029 0.000 0.789 69 K N -1.601 118.818 120.400 0.032 0.000 2.814 69 K HA 0.342 4.662 4.320 -0.000 0.000 0.205 69 K C -2.984 173.638 176.600 0.037 0.000 1.093 69 K CA -2.141 54.160 56.287 0.022 0.000 1.035 69 K CB 0.236 32.749 32.500 0.023 0.000 1.220 69 K HN -0.177 nan 8.250 nan 0.000 0.576 70 P HA -0.019 nan 4.420 nan 0.000 0.262 70 P C 0.229 177.524 177.300 -0.008 0.000 1.182 70 P CA 0.044 63.145 63.100 0.001 0.000 0.761 70 P CB 0.412 32.079 31.700 -0.055 0.000 0.795 71 H N 1.544 120.630 119.070 0.027 0.000 2.462 71 H HA -0.085 4.471 4.556 -0.000 0.000 0.292 71 H C 1.356 176.710 175.328 0.043 0.000 1.049 71 H CA 1.468 57.533 56.048 0.028 0.000 1.334 71 H CB -0.839 28.940 29.762 0.028 0.000 1.404 71 H HN 0.539 nan 8.280 nan 0.000 0.544 72 c N 0.217 118.544 118.600 -0.455 0.000 2.594 72 c HA 0.601 5.171 4.570 -0.000 0.000 0.265 72 c C 0.880 174.946 174.090 -0.040 0.000 1.351 72 c CA -0.178 56.041 56.329 -0.182 0.000 1.744 72 c CB -0.499 41.905 42.510 -0.176 0.000 1.890 72 c HN 0.285 nan 8.230 nan 0.000 0.551 73 V N 1.713 121.571 119.914 -0.092 0.000 3.000 73 V HA 0.484 4.604 4.120 -0.000 0.000 0.300 73 V C -1.985 174.020 176.094 -0.149 0.000 1.251 73 V CA -0.306 61.922 62.300 -0.120 0.000 0.972 73 V CB 2.117 33.852 31.823 -0.146 0.000 1.065 73 V HN 0.414 nan 8.190 nan 0.000 0.431 74 N N 2.243 120.849 118.700 -0.156 0.000 2.456 74 N HA 0.739 5.479 4.740 -0.000 0.000 0.296 74 N C -0.501 174.838 175.510 -0.284 0.000 1.102 74 N CA -0.140 52.804 53.050 -0.176 0.000 0.924 74 N CB 2.070 40.491 38.487 -0.110 0.000 1.186 74 N HN 0.923 nan 8.380 nan 0.000 0.492 75 T N -2.798 111.534 114.554 -0.370 0.000 2.924 75 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 75 T C 0.042 174.607 174.700 -0.224 0.000 1.045 75 T CA -0.810 60.945 62.100 -0.576 0.000 1.015 75 T CB 1.484 69.483 68.868 -1.448 0.000 1.103 75 T HN 0.430 nan 8.240 nan 0.000 0.496 76 T N -1.714 112.831 114.554 -0.016 0.000 2.908 76 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 76 T C 1.335 176.237 174.700 0.337 0.000 1.034 76 T CA -0.155 62.021 62.100 0.125 0.000 1.010 76 T CB 1.556 70.466 68.868 0.071 0.000 1.068 76 T HN 0.833 nan 8.240 nan 0.000 0.481 77 S N 0.650 116.506 115.700 0.261 0.000 2.507 77 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 77 S C 1.157 175.916 174.600 0.265 0.000 0.988 77 S CA 0.914 59.303 58.200 0.315 0.000 0.944 77 S CB -0.687 62.639 63.200 0.208 0.000 0.762 77 S HN 0.911 nan 8.310 nan 0.000 0.526 78 D N 0.572 121.064 120.400 0.154 0.000 2.349 78 D HA 0.248 4.888 4.640 -0.000 0.000 0.224 78 D C 1.328 177.584 176.300 -0.074 0.000 1.029 78 D CA 0.511 54.570 54.000 0.099 0.000 0.879 78 D CB -0.757 40.089 40.800 0.077 0.000 0.906 78 D HN 0.548 nan 8.370 nan 0.000 0.528 79 G N 0.000 108.556 108.800 -0.407 0.000 2.132 79 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.234 79 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.234 79 G C 0.059 175.062 174.900 0.172 0.000 0.989 79 G CA 0.025 44.498 45.100 -1.045 0.000 0.676 79 G HN 0.458 nan 8.290 nan 0.000 0.522 80 K N -0.455 120.086 120.400 0.234 0.000 2.095 80 K HA 0.814 5.134 4.320 -0.000 0.000 0.252 80 K C 0.105 176.818 176.600 0.187 0.000 0.977 80 K CA -0.569 55.858 56.287 0.233 0.000 0.900 80 K CB 1.527 34.078 32.500 0.084 0.000 1.060 80 K HN 0.162 nan 8.250 nan 0.000 0.449 81 L N 1.284 122.567 121.223 0.100 0.000 2.370 81 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 81 L C -0.666 176.170 176.870 -0.058 0.000 1.002 81 L CA -0.919 53.884 54.840 -0.062 0.000 0.818 81 L CB 2.151 44.173 42.059 -0.062 0.000 1.325 81 L HN 0.511 nan 8.230 nan 0.000 0.418 82 K N 2.603 122.940 120.400 -0.105 0.000 2.323 82 K HA 0.491 4.811 4.320 -0.000 0.000 0.259 82 K C -0.930 175.603 176.600 -0.111 0.000 0.947 82 K CA -0.735 55.502 56.287 -0.082 0.000 0.819 82 K CB 1.369 33.834 32.500 -0.059 0.000 1.109 82 K HN 0.358 nan 8.250 nan 0.000 0.429 83 I N 6.497 126.995 120.570 -0.120 0.000 2.471 83 I HA 0.015 4.185 4.170 -0.000 0.000 0.286 83 I C 1.081 177.168 176.117 -0.051 0.000 1.079 83 I CA 0.214 61.425 61.300 -0.149 0.000 1.398 83 I CB 0.773 38.641 38.000 -0.220 0.000 1.403 83 I HN 0.792 nan 8.210 nan 0.000 0.530 84 L N 4.229 125.442 121.223 -0.017 0.000 2.425 84 L HA 0.165 4.505 4.340 -0.000 0.000 0.215 84 L C 0.924 177.841 176.870 0.077 0.000 1.065 84 L CA 0.292 55.148 54.840 0.027 0.000 0.842 84 L CB 0.065 42.137 42.059 0.021 0.000 1.033 84 L HN 0.601 nan 8.230 nan 0.000 0.474 85 Q N 0.879 120.756 119.800 0.128 0.000 2.333 85 Q HA 0.294 4.634 4.340 -0.000 0.000 0.265 85 Q C -0.731 175.401 176.000 0.219 0.000 0.989 85 Q CA -0.386 55.521 55.803 0.174 0.000 0.842 85 Q CB 1.669 30.525 28.738 0.197 0.000 1.262 85 Q HN 0.061 nan 8.270 nan 0.000 0.451 86 S N 1.991 117.781 115.700 0.150 0.000 2.549 86 S HA 0.638 5.108 4.470 -0.000 0.000 0.286 86 S C 0.103 174.759 174.600 0.094 0.000 1.314 86 S CA 0.361 58.631 58.200 0.116 0.000 1.062 86 S CB 0.978 64.245 63.200 0.113 0.000 0.865 86 S HN 0.875 nan 8.310 nan 0.000 0.498 87 G N 1.527 110.375 108.800 0.081 0.000 2.323 87 G HA2 0.388 4.348 3.960 -0.000 0.000 0.291 87 G HA3 0.388 4.348 3.960 -0.000 0.000 0.291 87 G C -1.410 173.475 174.900 -0.026 0.000 1.278 87 G CA -0.837 44.239 45.100 -0.039 0.000 0.860 87 G HN 0.547 nan 8.290 nan 0.000 0.504 88 T N 1.022 115.491 114.554 -0.141 0.000 2.744 88 T HA 0.614 4.963 4.350 -0.000 0.000 0.291 88 T C -1.180 173.414 174.700 -0.177 0.000 0.957 88 T CA 0.284 62.346 62.100 -0.062 0.000 1.002 88 T CB 0.545 69.375 68.868 -0.064 0.000 0.919 88 T HN 0.331 nan 8.240 nan 0.000 0.468 89 Y N 1.708 122.037 120.300 0.049 0.000 2.468 89 Y HA 0.605 5.155 4.550 -0.000 0.000 0.342 89 Y C -0.210 175.765 175.900 0.126 0.000 1.021 89 Y CA -1.487 56.667 58.100 0.090 0.000 1.079 89 Y CB 1.400 39.919 38.460 0.099 0.000 1.226 89 Y HN 0.414 nan 8.280 nan 0.000 0.460 90 L N 4.509 125.914 121.223 0.304 0.000 2.262 90 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 90 L C -1.036 176.080 176.870 0.410 0.000 1.035 90 L CA -0.382 54.632 54.840 0.290 0.000 0.820 90 L CB -0.050 42.131 42.059 0.203 0.000 1.204 90 L HN 0.480 nan 8.230 nan 0.000 0.424 91 I N 6.548 127.347 120.570 0.383 0.000 2.428 91 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 91 I C -0.525 175.797 176.117 0.343 0.000 1.019 91 I CA -0.474 61.012 61.300 0.310 0.000 1.351 91 I CB 0.717 38.827 38.000 0.184 0.000 1.412 91 I HN 0.707 nan 8.210 nan 0.000 0.513 92 Y N 3.714 124.150 120.300 0.227 0.000 2.689 92 Y HA 0.955 5.505 4.550 -0.000 0.000 0.333 92 Y C -0.286 175.746 175.900 0.220 0.000 1.190 92 Y CA -0.952 57.272 58.100 0.205 0.000 1.063 92 Y CB 1.573 40.167 38.460 0.224 0.000 1.294 92 Y HN 0.750 nan 8.280 nan 0.000 0.466 93 G N 0.466 109.387 108.800 0.202 0.000 2.356 93 G HA2 0.407 4.367 3.960 -0.000 0.000 0.300 93 G HA3 0.407 4.367 3.960 -0.000 0.000 0.300 93 G C -2.495 172.240 174.900 -0.275 0.000 1.331 93 G CA -1.204 43.819 45.100 -0.128 0.000 0.905 93 G HN 0.771 nan 8.290 nan 0.000 0.587 94 Q N -0.728 118.686 119.800 -0.643 0.000 2.285 94 Q HA 0.573 4.913 4.340 -0.000 0.000 0.269 94 Q C -1.070 174.877 176.000 -0.089 0.000 1.030 94 Q CA -0.867 54.764 55.803 -0.287 0.000 0.788 94 Q CB 3.192 31.775 28.738 -0.258 0.000 1.266 94 Q HN 0.452 nan 8.270 nan 0.000 0.438 95 V N 4.079 124.052 119.914 0.098 0.000 2.347 95 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 95 V C -0.315 175.918 176.094 0.232 0.000 1.021 95 V CA -0.646 61.796 62.300 0.237 0.000 0.847 95 V CB 1.194 33.233 31.823 0.360 0.000 0.990 95 V HN 0.639 nan 8.190 nan 0.000 0.444 96 I N 8.250 128.911 120.570 0.153 0.000 2.304 96 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 96 I C -2.108 174.006 176.117 -0.006 0.000 1.018 96 I CA -2.768 58.579 61.300 0.077 0.000 1.260 96 I CB 1.395 39.432 38.000 0.062 0.000 1.390 96 I HN 0.391 nan 8.210 nan 0.000 0.475 97 P HA 0.212 nan 4.420 nan 0.000 0.281 97 P C -0.184 177.049 177.300 -0.112 0.000 1.249 97 P CA -0.383 62.491 63.100 -0.375 0.000 0.810 97 P CB 1.473 32.545 31.700 -1.047 0.000 1.008 98 V N 2.289 122.190 119.914 -0.022 0.000 2.763 98 V HA -0.057 4.063 4.120 -0.000 0.000 0.306 98 V C 1.211 177.332 176.094 0.045 0.000 1.059 98 V CA 0.413 62.749 62.300 0.060 0.000 1.138 98 V CB -0.352 31.533 31.823 0.103 0.000 0.940 98 V HN 0.633 nan 8.190 nan 0.000 0.489 99 D N 3.238 123.684 120.400 0.077 0.000 2.487 99 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 99 D C 1.080 177.254 176.300 -0.210 0.000 1.154 99 D CA 0.009 53.974 54.000 -0.058 0.000 0.876 99 D CB 0.918 41.654 40.800 -0.107 0.000 1.161 99 D HN 0.628 nan 8.370 nan 0.000 0.478 100 K N 4.537 124.752 120.400 -0.309 0.000 2.160 100 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 100 K C 1.829 178.179 176.600 -0.416 0.000 1.047 100 K CA 1.889 57.845 56.287 -0.552 0.000 0.930 100 K CB -0.020 32.184 32.500 -0.493 0.000 0.720 100 K HN 0.489 nan 8.250 nan 0.000 0.450 101 K N -0.807 119.353 120.400 -0.400 0.000 2.362 101 K HA -0.219 4.101 4.320 -0.000 0.000 0.202 101 K C 0.977 177.341 176.600 -0.394 0.000 1.045 101 K CA 1.725 57.761 56.287 -0.418 0.000 0.936 101 K CB -0.402 31.800 32.500 -0.496 0.000 0.747 101 K HN 0.386 nan 8.250 nan 0.000 0.467 102 Y N 0.313 120.521 120.300 -0.153 0.000 2.457 102 Y HA 0.245 4.795 4.550 -0.000 0.000 0.263 102 Y C 0.203 176.020 175.900 -0.138 0.000 1.164 102 Y CA -1.052 56.977 58.100 -0.118 0.000 1.274 102 Y CB 0.568 38.976 38.460 -0.086 0.000 1.097 102 Y HN -0.064 nan 8.280 nan 0.000 0.523 103 I N 0.904 121.396 120.570 -0.131 0.000 2.306 103 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 103 I C 0.238 176.266 176.117 -0.147 0.000 1.036 103 I CA -0.179 61.011 61.300 -0.185 0.000 1.221 103 I CB 1.279 38.965 38.000 -0.523 0.000 1.385 103 I HN -0.150 nan 8.210 nan 0.000 0.472 104 K N 3.614 123.986 120.400 -0.047 0.000 2.446 104 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 104 K C -0.552 176.044 176.600 -0.007 0.000 1.027 104 K CA -0.080 56.189 56.287 -0.030 0.000 1.166 104 K CB -0.181 32.317 32.500 -0.003 0.000 0.869 104 K HN 0.680 nan 8.250 nan 0.000 0.504 105 D N -2.228 118.175 120.400 0.006 0.000 2.614 105 D HA 0.038 4.678 4.640 -0.000 0.000 0.264 105 D C -0.110 176.221 176.300 0.052 0.000 1.092 105 D CA -0.991 53.033 54.000 0.040 0.000 1.071 105 D CB 0.153 40.996 40.800 0.073 0.000 1.443 105 D HN 0.040 nan 8.370 nan 0.000 0.528 106 N N -1.056 117.690 118.700 0.077 0.000 2.276 106 N HA 0.278 5.018 4.740 -0.000 0.000 0.212 106 N C -0.190 175.413 175.510 0.156 0.000 1.127 106 N CA -0.779 52.329 53.050 0.096 0.000 0.834 106 N CB 0.408 38.938 38.487 0.071 0.000 1.014 106 N HN 0.462 nan 8.380 nan 0.000 0.491 107 A N 2.426 125.375 122.820 0.215 0.000 2.454 107 A HA 0.283 4.603 4.320 -0.000 0.000 0.260 107 A C -1.944 175.882 177.584 0.404 0.000 1.106 107 A CA -1.242 50.971 52.037 0.295 0.000 0.780 107 A CB 0.160 19.368 19.000 0.347 0.000 1.044 107 A HN 0.268 nan 8.150 nan 0.000 0.498 108 P HA 0.168 nan 4.420 nan 0.000 0.274 108 P C -0.716 176.706 177.300 0.204 0.000 1.231 108 P CA -0.263 62.977 63.100 0.234 0.000 0.790 108 P CB 0.527 32.299 31.700 0.120 0.000 0.951 109 F N 3.427 123.144 119.950 -0.388 0.000 2.404 109 F HA 0.333 4.860 4.527 -0.000 0.000 0.359 109 F C -1.000 174.683 175.800 -0.195 0.000 1.134 109 F CA -0.693 56.979 58.000 -0.545 0.000 1.160 109 F CB -0.107 38.009 39.000 -1.473 0.000 1.186 109 F HN -0.041 nan 8.300 nan 0.000 0.526 110 V N 6.537 126.275 119.914 -0.293 0.000 2.709 110 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 110 V C -0.785 175.130 176.094 -0.298 0.000 1.062 110 V CA -0.947 61.157 62.300 -0.328 0.000 0.901 110 V CB 1.817 33.562 31.823 -0.130 0.000 1.003 110 V HN 0.457 nan 8.190 nan 0.000 0.425 111 V N 4.140 123.836 119.914 -0.363 0.000 2.588 111 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 111 V C -0.563 175.336 176.094 -0.325 0.000 1.042 111 V CA -0.549 61.561 62.300 -0.317 0.000 0.877 111 V CB 1.931 33.588 31.823 -0.277 0.000 0.996 111 V HN 0.950 nan 8.190 nan 0.000 0.425 112 Q N 3.784 123.367 119.800 -0.360 0.000 2.353 112 Q HA 0.665 5.005 4.340 -0.000 0.000 0.268 112 Q C -1.272 174.475 176.000 -0.422 0.000 1.045 112 Q CA -0.637 54.945 55.803 -0.369 0.000 0.811 112 Q CB 3.158 31.701 28.738 -0.325 0.000 1.305 112 Q HN 0.636 nan 8.270 nan 0.000 0.447 113 I N 2.196 122.482 120.570 -0.475 0.000 2.359 113 I HA 0.336 4.506 4.170 -0.000 0.000 0.294 113 I C -0.972 174.775 176.117 -0.617 0.000 0.987 113 I CA -0.720 60.289 61.300 -0.484 0.000 1.225 113 I CB 0.655 38.393 38.000 -0.436 0.000 1.366 113 I HN 0.494 nan 8.210 nan 0.000 0.466 114 Y N 4.601 124.465 120.300 -0.726 0.000 2.420 114 Y HA 0.429 4.979 4.550 -0.000 0.000 0.334 114 Y C 0.101 175.612 175.900 -0.649 0.000 1.094 114 Y CA -0.689 56.948 58.100 -0.772 0.000 1.126 114 Y CB 1.778 39.460 38.460 -1.298 0.000 1.217 114 Y HN 0.391 nan 8.280 nan 0.000 0.462 115 K N 3.990 124.230 120.400 -0.266 0.000 2.483 115 K HA 0.366 4.686 4.320 -0.000 0.000 0.256 115 K C -0.441 176.140 176.600 -0.033 0.000 0.961 115 K CA -0.381 55.810 56.287 -0.160 0.000 0.873 115 K CB 0.425 32.829 32.500 -0.161 0.000 1.107 115 K HN 0.784 nan 8.250 nan 0.000 0.432 116 K N 1.484 121.916 120.400 0.054 0.000 1.699 116 K HA -0.304 4.016 4.320 -0.000 0.000 0.127 116 K C 0.273 176.987 176.600 0.191 0.000 1.157 116 K CA 1.912 58.278 56.287 0.132 0.000 0.341 116 K CB -0.919 31.619 32.500 0.064 0.000 0.645 116 K HN 0.667 nan 8.250 nan 0.000 0.848 117 N N 2.093 120.873 118.700 0.133 0.000 2.268 117 N HA 0.064 4.804 4.740 -0.000 0.000 0.204 117 N C -1.028 174.590 175.510 0.181 0.000 1.124 117 N CA 0.421 53.568 53.050 0.163 0.000 0.838 117 N CB 0.216 38.754 38.487 0.085 0.000 0.994 117 N HN 0.260 nan 8.380 nan 0.000 0.489 118 D N 0.393 120.857 120.400 0.106 0.000 2.193 118 D HA 0.190 4.830 4.640 -0.000 0.000 0.244 118 D C 0.107 176.281 176.300 -0.210 0.000 1.064 118 D CA -0.392 53.596 54.000 -0.021 0.000 0.845 118 D CB 2.513 43.281 40.800 -0.053 0.000 1.148 118 D HN -0.251 nan 8.370 nan 0.000 0.464 119 V N 3.700 123.389 119.914 -0.374 0.000 2.479 119 V HA 0.023 4.143 4.120 -0.000 0.000 0.281 119 V C 1.682 177.504 176.094 -0.454 0.000 1.031 119 V CA 0.048 61.928 62.300 -0.700 0.000 1.038 119 V CB 0.605 32.064 31.823 -0.608 0.000 0.981 119 V HN 0.506 nan 8.190 nan 0.000 0.478 120 L N 3.765 124.682 121.223 -0.509 0.000 2.127 120 L HA 0.097 4.437 4.340 -0.000 0.000 0.203 120 L C 0.998 177.676 176.870 -0.319 0.000 1.080 120 L CA 0.927 55.512 54.840 -0.425 0.000 0.768 120 L CB 0.032 41.700 42.059 -0.651 0.000 0.924 120 L HN 0.897 nan 8.230 nan 0.000 0.444 121 Q N -1.549 118.039 119.800 -0.353 0.000 2.426 121 Q HA 0.383 4.723 4.340 -0.000 0.000 0.278 121 Q C -1.390 174.444 176.000 -0.275 0.000 1.007 121 Q CA -0.745 54.920 55.803 -0.231 0.000 0.850 121 Q CB 1.918 30.576 28.738 -0.133 0.000 1.427 121 Q HN -0.215 nan 8.270 nan 0.000 0.391 122 T N 2.770 117.199 114.554 -0.208 0.000 2.812 122 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 122 T C -0.774 173.826 174.700 -0.167 0.000 0.990 122 T CA -0.554 61.422 62.100 -0.207 0.000 0.960 122 T CB 0.620 69.381 68.868 -0.178 0.000 0.948 122 T HN 0.464 nan 8.240 nan 0.000 0.438 123 L N 4.389 125.494 121.223 -0.197 0.000 2.381 123 L HA 0.804 5.144 4.340 -0.000 0.000 0.268 123 L C -0.425 176.297 176.870 -0.247 0.000 0.997 123 L CA -1.079 53.648 54.840 -0.188 0.000 0.818 123 L CB 1.953 43.897 42.059 -0.191 0.000 1.310 123 L HN 0.645 nan 8.230 nan 0.000 0.416 124 M N 1.835 121.314 119.600 -0.200 0.000 2.465 124 M HA 0.660 5.140 4.480 -0.000 0.000 0.284 124 M C -1.718 174.510 176.300 -0.121 0.000 1.212 124 M CA -0.593 54.569 55.300 -0.230 0.000 0.910 124 M CB 2.594 35.098 32.600 -0.160 0.000 1.725 124 M HN 0.588 nan 8.290 nan 0.000 0.477 125 N N -0.545 118.111 118.700 -0.072 0.000 3.243 125 N HA 0.337 5.077 4.740 -0.000 0.000 0.280 125 N C -1.759 173.827 175.510 0.128 0.000 1.545 125 N CA -0.693 52.390 53.050 0.055 0.000 0.854 125 N CB 0.847 39.386 38.487 0.087 0.000 1.612 125 N HN 0.722 nan 8.380 nan 0.000 0.577 126 D N -0.211 120.279 120.400 0.150 0.000 2.845 126 D HA 0.252 4.892 4.640 -0.000 0.000 0.235 126 D C -0.657 175.829 176.300 0.311 0.000 1.158 126 D CA -0.305 53.830 54.000 0.226 0.000 0.990 126 D CB -1.328 39.571 40.800 0.164 0.000 1.094 126 D HN 0.478 nan 8.370 nan 0.000 0.486 127 F N -0.410 119.596 119.950 0.095 0.000 2.983 127 F HA -0.296 4.230 4.527 -0.000 0.000 0.288 127 F C 0.515 176.229 175.800 -0.143 0.000 0.980 127 F CA 0.623 58.489 58.000 -0.223 0.000 0.965 127 F CB -1.741 37.098 39.000 -0.270 0.000 0.967 127 F HN 0.282 nan 8.300 nan 0.000 0.800 128 Q N -0.350 119.505 119.800 0.091 0.000 2.351 128 Q HA 0.692 5.032 4.340 -0.000 0.000 0.273 128 Q C 0.360 176.433 176.000 0.122 0.000 1.077 128 Q CA -1.499 54.355 55.803 0.086 0.000 0.843 128 Q CB 2.082 30.878 28.738 0.098 0.000 1.367 128 Q HN 0.244 nan 8.270 nan 0.000 0.449 129 I N 1.896 122.521 120.570 0.091 0.000 2.906 129 I HA -0.186 3.984 4.170 -0.000 0.000 0.302 129 I C -0.451 175.754 176.117 0.147 0.000 1.220 129 I CA 0.442 61.810 61.300 0.113 0.000 1.441 129 I CB 0.030 38.081 38.000 0.085 0.000 1.336 129 I HN 0.313 nan 8.210 nan 0.000 0.565 130 L N 10.344 131.674 121.223 0.178 0.000 2.353 130 L HA 0.568 4.908 4.340 -0.000 0.000 0.270 130 L C -2.556 174.361 176.870 0.079 0.000 1.003 130 L CA -1.856 53.069 54.840 0.143 0.000 0.862 130 L CB 1.071 43.239 42.059 0.180 0.000 1.221 130 L HN 0.216 nan 8.230 nan 0.000 0.430 131 P HA 0.323 nan 4.420 nan 0.000 0.271 131 P C -0.718 176.603 177.300 0.035 0.000 1.216 131 P CA 0.005 63.135 63.100 0.049 0.000 0.776 131 P CB 0.733 32.473 31.700 0.067 0.000 0.881 132 I N -1.647 118.947 120.570 0.040 0.000 3.108 132 I HA 0.901 5.071 4.170 -0.000 0.000 0.312 132 I C 0.360 176.522 176.117 0.076 0.000 1.095 132 I CA -0.722 60.590 61.300 0.020 0.000 1.000 132 I CB 1.887 39.866 38.000 -0.034 0.000 1.229 132 I HN 0.670 nan 8.210 nan 0.000 0.454 133 G N 1.482 110.328 108.800 0.078 0.000 2.482 133 G HA2 0.414 4.374 3.960 -0.000 0.000 0.214 133 G HA3 0.414 4.374 3.960 -0.000 0.000 0.214 133 G C -0.050 175.004 174.900 0.256 0.000 1.271 133 G CA -0.089 45.121 45.100 0.182 0.000 0.944 133 G HN 2.523 nan 8.290 nan 0.000 0.568 134 G N -3.145 105.818 108.800 0.270 0.000 2.369 134 G HA2 0.504 4.464 3.960 -0.000 0.000 0.295 134 G HA3 0.504 4.464 3.960 -0.000 0.000 0.295 134 G C -0.920 173.968 174.900 -0.020 0.000 1.298 134 G CA 0.450 45.593 45.100 0.072 0.000 0.940 134 G HN 1.827 nan 8.290 nan 0.000 0.536 135 V N 0.868 120.614 119.914 -0.280 0.000 2.461 135 V HA 0.612 4.732 4.120 -0.000 0.000 0.275 135 V C -0.637 175.131 176.094 -0.544 0.000 1.047 135 V CA 0.093 62.261 62.300 -0.219 0.000 0.955 135 V CB 0.253 31.985 31.823 -0.151 0.000 0.988 135 V HN 0.589 nan 8.190 nan 0.000 0.471 136 Y N 1.878 122.219 120.300 0.068 0.000 2.492 136 Y HA 0.445 4.995 4.550 -0.000 0.000 0.346 136 Y C 0.231 176.172 175.900 0.069 0.000 0.997 136 Y CA -1.048 57.082 58.100 0.050 0.000 1.025 136 Y CB 1.730 40.207 38.460 0.028 0.000 1.263 136 Y HN 0.447 nan 8.280 nan 0.000 0.454 137 E N 3.991 124.295 120.200 0.174 0.000 2.180 137 E HA 0.348 4.698 4.350 -0.000 0.000 0.283 137 E C -0.900 175.713 176.600 0.022 0.000 1.061 137 E CA -0.004 56.438 56.400 0.069 0.000 0.861 137 E CB 0.811 30.531 29.700 0.033 0.000 1.056 137 E HN 0.551 nan 8.360 nan 0.000 0.407 138 L N 2.896 124.107 121.223 -0.021 0.000 2.301 138 L HA 0.480 4.820 4.340 -0.000 0.000 0.264 138 L C 0.218 176.901 176.870 -0.312 0.000 1.016 138 L CA -0.925 53.861 54.840 -0.090 0.000 0.821 138 L CB 1.720 43.725 42.059 -0.090 0.000 1.346 138 L HN 0.400 nan 8.230 nan 0.000 0.429 139 H N 0.125 119.227 119.070 0.053 0.000 2.622 139 H HA 0.429 4.985 4.556 0.000 0.000 0.363 139 H C -0.394 174.952 175.328 0.031 0.000 1.151 139 H CA -0.824 55.258 56.048 0.056 0.000 1.184 139 H CB 2.137 31.922 29.762 0.038 0.000 1.643 139 H HN 0.747 nan 8.280 nan 0.000 0.531 140 A N 0.823 123.735 122.820 0.154 0.000 2.584 140 A HA 0.306 4.626 4.320 -0.000 0.000 0.239 140 A C 1.436 179.062 177.584 0.070 0.000 1.043 140 A CA 1.293 53.385 52.037 0.091 0.000 0.756 140 A CB -0.730 18.323 19.000 0.088 0.000 0.963 140 A HN 1.093 nan 8.150 nan 0.000 0.511 141 G N 2.014 110.834 108.800 0.033 0.000 2.254 141 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.225 141 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.225 141 G C -0.046 174.861 174.900 0.012 0.000 1.003 141 G CA 0.205 45.317 45.100 0.020 0.000 0.622 141 G HN 0.843 nan 8.290 nan 0.000 0.507 142 D N 1.716 122.125 120.400 0.014 0.000 2.450 142 D HA 0.324 4.964 4.640 -0.000 0.000 0.247 142 D C 0.553 176.843 176.300 -0.017 0.000 1.162 142 D CA 0.325 54.325 54.000 0.001 0.000 0.879 142 D CB 0.281 41.074 40.800 -0.011 0.000 1.163 142 D HN 0.534 nan 8.370 nan 0.000 0.472 143 N N 1.918 120.632 118.700 0.023 0.000 2.455 143 N HA 0.303 5.043 4.740 -0.000 0.000 0.280 143 N C -0.422 175.137 175.510 0.082 0.000 1.055 143 N CA -0.449 52.639 53.050 0.065 0.000 0.961 143 N CB 1.385 39.942 38.487 0.116 0.000 1.121 143 N HN 0.245 nan 8.380 nan 0.000 0.476 144 I N 3.050 123.656 120.570 0.060 0.000 2.433 144 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 144 I C -0.668 175.507 176.117 0.097 0.000 1.001 144 I CA -0.725 60.558 61.300 -0.028 0.000 1.119 144 I CB 0.530 38.471 38.000 -0.098 0.000 1.289 144 I HN 0.643 nan 8.210 nan 0.000 0.438 145 Y N 4.406 124.639 120.300 -0.112 0.000 2.677 145 Y HA 0.720 5.270 4.550 -0.000 0.000 0.334 145 Y C -2.003 173.732 175.900 -0.274 0.000 1.196 145 Y CA -1.385 56.613 58.100 -0.169 0.000 1.059 145 Y CB 0.981 39.359 38.460 -0.137 0.000 1.315 145 Y HN 0.238 nan 8.280 nan 0.000 0.455 146 L N 2.744 123.780 121.223 -0.312 0.000 2.331 146 L HA 0.640 4.980 4.340 -0.000 0.000 0.275 146 L C -0.550 176.012 176.870 -0.514 0.000 1.022 146 L CA -0.750 53.724 54.840 -0.611 0.000 0.812 146 L CB 1.727 43.115 42.059 -1.118 0.000 1.257 146 L HN 0.588 nan 8.230 nan 0.000 0.435 147 K N 2.218 122.255 120.400 -0.605 0.000 2.422 147 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 147 K C -1.493 174.685 176.600 -0.704 0.000 0.933 147 K CA -0.457 55.554 56.287 -0.460 0.000 0.798 147 K CB 2.391 34.837 32.500 -0.090 0.000 1.238 147 K HN 0.237 nan 8.250 nan 0.000 0.428 148 F N 0.671 120.613 119.950 -0.013 0.000 2.522 148 F HA 0.223 4.750 4.527 -0.000 0.000 0.324 148 F C 1.677 177.473 175.800 -0.006 0.000 1.077 148 F CA -0.832 57.161 58.000 -0.011 0.000 0.944 148 F CB 1.273 40.293 39.000 0.033 0.000 1.175 148 F HN 0.509 nan 8.300 nan 0.000 0.468 149 N N 0.514 119.319 118.700 0.175 0.000 2.120 149 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 149 N C -0.066 175.467 175.510 0.039 0.000 1.024 149 N CA 1.182 54.294 53.050 0.104 0.000 0.852 149 N CB 0.197 38.764 38.487 0.133 0.000 1.003 149 N HN 0.411 nan 8.380 nan 0.000 0.424 150 S N -0.997 114.676 115.700 -0.044 0.000 2.677 150 S HA 0.283 4.753 4.470 -0.000 0.000 0.283 150 S C 0.549 175.089 174.600 -0.100 0.000 1.159 150 S CA -0.859 57.209 58.200 -0.220 0.000 1.001 150 S CB 0.875 63.658 63.200 -0.695 0.000 1.032 150 S HN 0.254 nan 8.310 nan 0.000 0.487 151 K N 3.516 123.914 120.400 -0.003 0.000 2.160 151 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 151 K C 0.589 177.163 176.600 -0.043 0.000 1.047 151 K CA 1.778 58.054 56.287 -0.018 0.000 0.930 151 K CB -0.876 31.644 32.500 0.033 0.000 0.720 151 K HN 0.624 nan 8.250 nan 0.000 0.450 152 D N 0.949 121.324 120.400 -0.041 0.000 2.310 152 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 152 D C 1.540 177.927 176.300 0.144 0.000 0.965 152 D CA 0.749 54.763 54.000 0.024 0.000 0.879 152 D CB -0.344 40.474 40.800 0.030 0.000 0.921 152 D HN 0.623 nan 8.370 nan 0.000 0.510 153 H N -0.448 118.689 119.070 0.111 0.000 2.546 153 H HA 0.027 4.583 4.556 -0.000 0.000 0.277 153 H C 0.363 175.703 175.328 0.020 0.000 1.004 153 H CA -0.195 55.944 56.048 0.151 0.000 1.231 153 H CB 0.523 30.456 29.762 0.286 0.000 1.382 153 H HN 0.009 nan 8.280 nan 0.000 0.580 154 I N 1.907 122.518 120.570 0.067 0.000 2.315 154 I HA 0.072 4.241 4.170 -0.000 0.000 0.291 154 I C 0.304 176.408 176.117 -0.021 0.000 1.006 154 I CA -0.548 60.726 61.300 -0.043 0.000 1.265 154 I CB 1.117 38.944 38.000 -0.288 0.000 1.387 154 I HN 0.179 nan 8.210 nan 0.000 0.475 155 Q N 5.608 125.405 119.800 -0.005 0.000 2.295 155 Q HA 0.148 4.488 4.340 -0.000 0.000 0.259 155 Q C 0.765 176.767 176.000 0.003 0.000 0.976 155 Q CA -0.114 55.690 55.803 0.001 0.000 0.923 155 Q CB 1.135 29.879 28.738 0.010 0.000 1.185 155 Q HN 0.469 nan 8.270 nan 0.000 0.410 156 K N 2.364 122.759 120.400 -0.009 0.000 2.057 156 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 156 K C 0.046 176.632 176.600 -0.024 0.000 1.049 156 K CA 0.710 56.986 56.287 -0.019 0.000 0.931 156 K CB 0.088 32.568 32.500 -0.033 0.000 0.714 156 K HN 0.577 nan 8.250 nan 0.000 0.440 157 N N 1.910 120.600 118.700 -0.017 0.000 2.468 157 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 157 N C -0.363 175.158 175.510 0.017 0.000 1.199 157 N CA 0.601 53.643 53.050 -0.014 0.000 0.928 157 N CB 0.534 39.014 38.487 -0.012 0.000 1.059 157 N HN 0.199 nan 8.380 nan 0.000 0.467 158 N N -1.471 117.245 118.700 0.026 0.000 2.909 158 N HA -0.183 4.557 4.740 -0.000 0.000 0.242 158 N C -0.925 174.699 175.510 0.190 0.000 0.975 158 N CA 1.027 54.139 53.050 0.103 0.000 0.921 158 N CB -0.981 37.563 38.487 0.095 0.000 1.112 158 N HN 0.437 nan 8.380 nan 0.000 0.581 159 T N 0.731 115.353 114.554 0.115 0.000 2.817 159 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 159 T C -0.462 174.308 174.700 0.117 0.000 0.964 159 T CA -0.104 62.072 62.100 0.126 0.000 1.085 159 T CB 0.448 69.400 68.868 0.139 0.000 0.921 159 T HN 0.303 nan 8.240 nan 0.000 0.502 160 Y N 0.214 120.545 120.300 0.053 0.000 2.609 160 Y HA 0.771 5.321 4.550 0.000 0.000 0.336 160 Y C -1.723 174.268 175.900 0.152 0.000 1.129 160 Y CA -2.111 55.926 58.100 -0.105 0.000 1.040 160 Y CB 1.006 39.411 38.460 -0.093 0.000 1.310 160 Y HN 0.817 nan 8.280 nan 0.000 0.460 161 W N 0.649 122.017 121.300 0.113 0.000 3.005 161 W HA 0.934 5.595 4.660 0.000 0.000 0.343 161 W C -0.789 175.611 176.519 -0.198 0.000 1.243 161 W CA -1.146 56.119 57.345 -0.133 0.000 1.186 161 W CB 1.071 30.481 29.460 -0.083 0.000 1.453 161 W HN 1.191 nan 8.180 nan 0.000 0.575 162 G N 0.111 108.774 108.800 -0.229 0.000 2.348 162 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 162 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 162 G C -2.440 172.428 174.900 -0.055 0.000 1.258 162 G CA -0.538 44.550 45.100 -0.020 0.000 0.868 162 G HN 1.129 nan 8.290 nan 0.000 0.488 163 I N -0.237 120.545 120.570 0.353 0.000 2.827 163 I HA 0.738 4.908 4.170 -0.000 0.000 0.298 163 I C -1.638 174.794 176.117 0.526 0.000 1.235 163 I CA -1.120 60.444 61.300 0.440 0.000 1.021 163 I CB 2.405 40.563 38.000 0.263 0.000 1.259 163 I HN 0.658 nan 8.210 nan 0.000 0.427 164 I N 6.832 127.692 120.570 0.482 0.000 2.499 164 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 164 I C -1.470 174.763 176.117 0.195 0.000 1.048 164 I CA -0.929 60.555 61.300 0.306 0.000 1.062 164 I CB 1.793 39.908 38.000 0.193 0.000 1.238 164 I HN 0.508 nan 8.210 nan 0.000 0.426 165 L N 8.345 129.581 121.223 0.022 0.000 2.433 165 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 165 L C -0.392 176.348 176.870 -0.216 0.000 1.128 165 L CA 0.691 55.279 54.840 -0.420 0.000 0.875 165 L CB 0.499 42.358 42.059 -0.334 0.000 1.171 165 L HN 0.622 nan 8.230 nan 0.000 0.463 166 M N 7.527 126.981 119.600 -0.244 0.000 2.242 166 M HA 0.336 4.816 4.480 -0.000 0.000 0.344 166 M C -1.838 174.409 176.300 -0.089 0.000 1.140 166 M CA -1.581 53.655 55.300 -0.106 0.000 1.160 166 M CB 0.597 33.153 32.600 -0.074 0.000 1.491 166 M HN 0.540 nan 8.290 nan 0.000 0.459 167 P HA 0.118 nan 4.420 nan 0.000 0.274 167 P C -1.203 176.080 177.300 -0.027 0.000 1.231 167 P CA -0.344 62.743 63.100 -0.022 0.000 0.790 167 P CB 0.326 32.028 31.700 0.004 0.000 0.951 168 D N 1.078 121.462 120.400 -0.027 0.000 2.449 168 D HA 0.053 4.693 4.640 -0.000 0.000 0.236 168 D C 0.266 176.552 176.300 -0.023 0.000 1.149 168 D CA 0.571 54.548 54.000 -0.037 0.000 0.878 168 D CB 0.228 40.999 40.800 -0.049 0.000 1.198 168 D HN 0.281 nan 8.370 nan 0.000 0.446 169 L N 3.403 124.602 121.223 -0.039 0.000 2.679 169 L HA 0.203 4.543 4.340 -0.000 0.000 0.238 169 L C -1.273 175.552 176.870 -0.075 0.000 1.330 169 L CA -1.072 53.758 54.840 -0.017 0.000 0.935 169 L CB 0.957 43.013 42.059 -0.005 0.000 1.243 169 L HN 0.267 nan 8.230 nan 0.000 0.484 170 P HA 0.011 nan 4.420 nan 0.000 0.231 170 P C 0.208 177.223 177.300 -0.476 0.000 1.168 170 P CA 0.623 63.477 63.100 -0.410 0.000 0.779 170 P CB 0.212 31.517 31.700 -0.657 0.000 0.844 171 F N 0.386 120.332 119.950 -0.008 0.000 2.399 171 F HA 0.452 4.979 4.527 0.000 0.000 0.334 171 F C 0.851 176.647 175.800 -0.007 0.000 1.097 171 F CA -0.942 57.054 58.000 -0.006 0.000 1.076 171 F CB 1.174 40.171 39.000 -0.006 0.000 1.162 171 F HN -0.350 nan 8.300 nan 0.000 0.495 172 I N 1.972 122.647 120.570 0.175 0.000 2.582 172 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 172 I C -0.577 175.588 176.117 0.080 0.000 1.066 172 I CA -0.380 60.973 61.300 0.089 0.000 1.053 172 I CB 2.182 40.208 38.000 0.043 0.000 1.241 172 I HN 0.697 nan 8.210 nan 0.000 0.421 173 S N 0.000 115.733 115.700 0.055 0.000 2.498 173 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 173 S CA 0.000 58.223 58.200 0.038 0.000 1.107 173 S CB 0.000 63.219 63.200 0.032 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517