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 3b9i_1_A DATA FIRST_RESID 51 DATA SEQUENCE ScMVKFELSS SKWHMTSPKP HcVNTTSDGK LKILQSGTYL IYGQVIPVDK DATA SEQUENCE KYIKDNAPFV VQIYKKNDVL QTLMNDFQIL PIGGVYELHA GDNIYLKFNS DATA SEQUENCE KDHIQKTNTY WGIILMPDLP FIS 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.710 174.600 0.184 0.000 1.055 51 S CA 0.000 58.264 58.200 0.107 0.000 1.107 51 S CB 0.000 63.233 63.200 0.056 0.000 0.593 52 c N 7.696 126.408 118.600 0.187 0.000 2.432 52 c HA 0.889 5.601 4.570 0.236 0.000 0.334 52 c C -0.627 173.554 174.090 0.151 0.000 1.155 52 c CA -0.208 56.231 56.329 0.184 0.000 1.335 52 c CB 0.423 43.008 42.510 0.126 0.000 1.964 52 c HN 0.987 nan 8.230 nan 0.000 0.444 53 M N 7.141 126.844 119.600 0.172 0.000 2.414 53 M HA 0.719 5.340 4.480 0.236 0.000 0.287 53 M C -1.693 174.764 176.300 0.261 0.000 1.181 53 M CA -0.355 55.079 55.300 0.223 0.000 0.933 53 M CB 1.939 34.651 32.600 0.187 0.000 1.732 53 M HN 0.640 nan 8.290 nan 0.000 0.486 54 V N 0.553 120.684 119.914 0.362 0.000 3.007 54 V HA 0.789 5.051 4.120 0.236 0.000 0.311 54 V C -1.586 174.885 176.094 0.629 0.000 1.120 54 V CA -0.673 61.894 62.300 0.445 0.000 0.980 54 V CB 2.153 34.162 31.823 0.310 0.000 1.033 54 V HN 0.995 nan 8.190 nan 0.000 0.429 55 K N 2.725 123.518 120.400 0.655 0.000 2.601 55 K HA 0.477 4.938 4.320 0.236 0.000 0.249 55 K C -2.369 174.369 176.600 0.230 0.000 0.966 55 K CA -0.461 56.104 56.287 0.463 0.000 0.827 55 K CB 2.142 34.856 32.500 0.357 0.000 1.178 55 K HN 0.803 nan 8.250 nan 0.000 0.437 56 F N 4.313 123.966 119.950 -0.495 0.000 2.404 56 F HA 0.311 4.999 4.527 0.268 0.000 0.354 56 F C -0.165 175.194 175.800 -0.736 0.000 1.122 56 F CA -0.479 56.824 58.000 -1.162 0.000 1.080 56 F CB 0.929 38.518 39.000 -2.352 0.000 1.131 56 F HN 0.357 nan 8.300 nan 0.000 0.471 57 E N 7.119 126.731 120.200 -0.981 0.000 2.146 57 E HA 0.080 4.572 4.350 0.236 0.000 0.282 57 E C 0.584 176.557 176.600 -1.045 0.000 0.989 57 E CA -0.369 55.609 56.400 -0.703 0.000 0.799 57 E CB 2.061 31.554 29.700 -0.345 0.000 1.088 57 E HN 0.772 nan 8.360 nan 0.000 0.397 58 L N 3.974 124.750 121.223 -0.745 0.000 2.201 58 L HA -0.189 4.292 4.340 0.236 0.000 0.212 58 L C 2.053 178.740 176.870 -0.305 0.000 1.105 58 L CA 1.804 56.324 54.840 -0.533 0.000 0.775 58 L CB -0.508 41.470 42.059 -0.134 0.000 0.913 58 L HN 0.506 nan 8.230 nan 0.000 0.440 59 S N -1.174 114.383 115.700 -0.239 0.000 2.359 59 S HA -0.195 4.417 4.470 0.236 0.000 0.224 59 S C 1.859 176.368 174.600 -0.151 0.000 1.035 59 S CA 1.470 59.585 58.200 -0.142 0.000 1.018 59 S CB -1.036 62.102 63.200 -0.104 0.000 0.876 59 S HN 0.650 nan 8.310 nan 0.000 0.448 60 S N -0.494 115.074 115.700 -0.220 0.000 2.511 60 S HA 0.373 4.985 4.470 0.236 0.000 0.214 60 S C 0.799 175.268 174.600 -0.218 0.000 0.997 60 S CA 0.327 58.422 58.200 -0.175 0.000 0.908 60 S CB -0.083 63.035 63.200 -0.138 0.000 0.803 60 S HN 0.448 nan 8.310 nan 0.000 0.504 61 S N 0.948 116.399 115.700 -0.415 0.000 3.635 61 S HA -0.086 4.526 4.470 0.236 0.000 0.328 61 S C -0.440 173.995 174.600 -0.276 0.000 1.135 61 S CA 0.558 58.525 58.200 -0.390 0.000 0.942 61 S CB -0.890 62.312 63.200 0.004 0.000 0.930 61 S HN 0.517 nan 8.310 nan 0.000 0.512 62 K N -0.070 120.043 120.400 -0.479 0.000 2.259 62 K HA 0.509 4.970 4.320 0.236 0.000 0.249 62 K C -0.370 176.042 176.600 -0.313 0.000 0.942 62 K CA -0.456 55.685 56.287 -0.243 0.000 0.816 62 K CB 0.905 33.268 32.500 -0.229 0.000 1.155 62 K HN 0.248 nan 8.250 nan 0.000 0.428 63 W N 2.260 123.558 121.300 -0.003 0.000 2.376 63 W HA 0.266 5.059 4.660 0.222 0.000 0.322 63 W C 0.708 177.125 176.519 -0.171 0.000 1.160 63 W CA -0.236 57.148 57.345 0.065 0.000 1.218 63 W CB 0.767 30.309 29.460 0.137 0.000 1.205 63 W HN 0.303 nan 8.180 nan 0.000 0.559 64 H N 3.857 123.107 119.070 0.298 0.000 2.469 64 H HA 0.613 5.309 4.556 0.234 0.000 0.342 64 H C -0.195 175.280 175.328 0.246 0.000 1.115 64 H CA -0.674 55.495 56.048 0.203 0.000 1.204 64 H CB 1.621 31.445 29.762 0.104 0.000 1.492 64 H HN 0.235 nan 8.280 nan 0.000 0.499 65 M N 0.422 120.183 119.600 0.269 0.000 2.531 65 M HA 0.172 4.793 4.480 0.236 0.000 0.286 65 M C 1.170 177.564 176.300 0.158 0.000 1.232 65 M CA -0.893 54.533 55.300 0.210 0.000 0.877 65 M CB 2.338 35.032 32.600 0.156 0.000 1.726 65 M HN 0.570 nan 8.290 nan 0.000 0.463 66 T N -2.109 112.532 114.554 0.145 0.000 2.759 66 T HA -0.044 4.447 4.350 0.236 0.000 0.269 66 T C 0.846 175.601 174.700 0.092 0.000 1.042 66 T CA 1.406 63.574 62.100 0.114 0.000 1.140 66 T CB -0.293 68.646 68.868 0.118 0.000 0.864 66 T HN 0.799 nan 8.240 nan 0.000 0.455 67 S N 0.438 116.194 115.700 0.093 0.000 2.661 67 S HA 0.606 5.218 4.470 0.236 0.000 0.285 67 S C -2.647 171.991 174.600 0.064 0.000 1.138 67 S CA -1.453 56.790 58.200 0.071 0.000 0.855 67 S CB 1.763 65.004 63.200 0.068 0.000 1.136 67 S HN -0.054 nan 8.310 nan 0.000 0.484 68 P HA 0.142 nan 4.420 nan 0.000 0.219 68 P C -0.162 177.159 177.300 0.036 0.000 1.150 68 P CA 1.197 64.321 63.100 0.041 0.000 0.814 68 P CB 0.055 31.774 31.700 0.031 0.000 0.787 69 K N -0.477 119.946 120.400 0.040 0.000 2.756 69 K HA 0.356 4.817 4.320 0.236 0.000 0.218 69 K C -2.981 173.653 176.600 0.057 0.000 1.057 69 K CA -2.359 53.948 56.287 0.033 0.000 1.056 69 K CB 0.216 32.733 32.500 0.027 0.000 1.235 69 K HN -0.187 nan 8.250 nan 0.000 0.547 70 P HA 0.105 nan 4.420 nan 0.000 0.268 70 P C -0.036 177.339 177.300 0.124 0.000 1.205 70 P CA -0.095 63.074 63.100 0.115 0.000 0.771 70 P CB 0.515 32.258 31.700 0.072 0.000 0.858 71 H N 0.275 119.360 119.070 0.026 0.000 2.462 71 H HA -0.084 4.618 4.556 0.243 0.000 0.292 71 H C 1.408 176.761 175.328 0.041 0.000 1.049 71 H CA 1.125 57.189 56.048 0.027 0.000 1.334 71 H CB -0.579 29.199 29.762 0.026 0.000 1.404 71 H HN 0.480 nan 8.280 nan 0.000 0.544 72 c N -0.332 118.036 118.600 -0.387 0.000 2.735 72 c HA 0.537 5.248 4.570 0.236 0.000 0.271 72 c C 0.713 174.757 174.090 -0.075 0.000 1.281 72 c CA -0.149 55.995 56.329 -0.309 0.000 1.719 72 c CB -0.212 42.075 42.510 -0.372 0.000 2.024 72 c HN 0.403 nan 8.230 nan 0.000 0.566 73 V N 1.727 121.595 119.914 -0.076 0.000 3.012 73 V HA 0.537 4.798 4.120 0.236 0.000 0.307 73 V C -1.976 174.041 176.094 -0.128 0.000 1.166 73 V CA -0.318 61.922 62.300 -0.100 0.000 0.974 73 V CB 2.187 33.945 31.823 -0.108 0.000 1.040 73 V HN 0.433 nan 8.190 nan 0.000 0.428 74 N N 2.017 120.626 118.700 -0.153 0.000 2.417 74 N HA 0.759 5.640 4.740 0.236 0.000 0.300 74 N C -0.607 174.729 175.510 -0.289 0.000 1.102 74 N CA -0.136 52.809 53.050 -0.175 0.000 0.886 74 N CB 2.126 40.546 38.487 -0.112 0.000 1.203 74 N HN 0.948 nan 8.380 nan 0.000 0.496 75 T N -2.800 111.532 114.554 -0.369 0.000 2.916 75 T HA 0.755 5.246 4.350 0.236 0.000 0.292 75 T C -0.102 174.456 174.700 -0.236 0.000 1.055 75 T CA -0.746 61.007 62.100 -0.580 0.000 1.009 75 T CB 1.494 69.498 68.868 -1.440 0.000 1.118 75 T HN 0.440 nan 8.240 nan 0.000 0.497 76 T N -1.739 112.795 114.554 -0.033 0.000 2.908 76 T HA 0.508 4.999 4.350 0.236 0.000 0.290 76 T C 1.202 176.094 174.700 0.319 0.000 1.034 76 T CA -0.182 61.983 62.100 0.109 0.000 1.010 76 T CB 1.544 70.444 68.868 0.053 0.000 1.068 76 T HN 0.859 nan 8.240 nan 0.000 0.481 77 S N 0.092 115.939 115.700 0.246 0.000 2.555 77 S HA -0.044 4.568 4.470 0.236 0.000 0.230 77 S C 1.025 175.772 174.600 0.244 0.000 0.978 77 S CA 0.583 58.963 58.200 0.301 0.000 0.934 77 S CB -0.594 62.733 63.200 0.212 0.000 0.766 77 S HN 0.892 nan 8.310 nan 0.000 0.533 78 D N 0.453 120.941 120.400 0.148 0.000 2.328 78 D HA 0.256 5.037 4.640 0.236 0.000 0.221 78 D C 1.274 177.566 176.300 -0.014 0.000 1.072 78 D CA 0.438 54.505 54.000 0.112 0.000 0.850 78 D CB -0.594 40.254 40.800 0.081 0.000 0.922 78 D HN 0.502 nan 8.370 nan 0.000 0.516 79 G N 0.307 108.943 108.800 -0.273 0.000 2.131 79 G HA2 -0.262 3.839 3.960 0.236 0.000 0.223 79 G HA3 -0.262 3.839 3.960 0.236 0.000 0.223 79 G C 0.022 175.060 174.900 0.230 0.000 0.990 79 G CA -0.047 44.578 45.100 -0.792 0.000 0.671 79 G HN 0.448 nan 8.290 nan 0.000 0.521 80 K N -0.549 119.996 120.400 0.243 0.000 2.106 80 K HA 0.816 5.277 4.320 0.236 0.000 0.246 80 K C 0.037 176.738 176.600 0.170 0.000 0.987 80 K CA -0.576 55.848 56.287 0.228 0.000 0.904 80 K CB 1.449 33.998 32.500 0.082 0.000 1.071 80 K HN 0.167 nan 8.250 nan 0.000 0.453 81 L N 1.091 122.361 121.223 0.080 0.000 2.370 81 L HA 0.474 4.956 4.340 0.236 0.000 0.266 81 L C -0.664 176.165 176.870 -0.069 0.000 1.002 81 L CA -0.874 53.911 54.840 -0.091 0.000 0.818 81 L CB 1.963 43.961 42.059 -0.102 0.000 1.325 81 L HN 0.532 nan 8.230 nan 0.000 0.418 82 K N 2.545 122.879 120.400 -0.111 0.000 2.244 82 K HA 0.522 4.983 4.320 0.236 0.000 0.260 82 K C -0.944 175.584 176.600 -0.119 0.000 0.951 82 K CA -0.632 55.601 56.287 -0.090 0.000 0.826 82 K CB 1.244 33.704 32.500 -0.067 0.000 1.108 82 K HN 0.404 nan 8.250 nan 0.000 0.433 83 I N 6.911 127.402 120.570 -0.132 0.000 2.396 83 I HA 0.021 4.332 4.170 0.236 0.000 0.289 83 I C 0.950 177.023 176.117 -0.075 0.000 1.056 83 I CA 0.128 61.329 61.300 -0.165 0.000 1.365 83 I CB 0.692 38.537 38.000 -0.258 0.000 1.407 83 I HN 0.830 nan 8.210 nan 0.000 0.509 84 L N 4.530 125.725 121.223 -0.047 0.000 2.408 84 L HA 0.161 4.642 4.340 0.236 0.000 0.215 84 L C 0.947 177.828 176.870 0.019 0.000 1.081 84 L CA 0.308 55.139 54.840 -0.014 0.000 0.840 84 L CB 0.017 42.063 42.059 -0.021 0.000 1.002 84 L HN 0.590 nan 8.230 nan 0.000 0.468 85 Q N 0.903 120.732 119.800 0.048 0.000 2.341 85 Q HA 0.297 4.778 4.340 0.236 0.000 0.268 85 Q C -0.685 175.411 176.000 0.160 0.000 1.013 85 Q CA -0.380 55.471 55.803 0.079 0.000 0.798 85 Q CB 1.638 30.388 28.738 0.019 0.000 1.253 85 Q HN 0.069 nan 8.270 nan 0.000 0.457 86 S N 1.903 117.668 115.700 0.107 0.000 2.558 86 S HA 0.554 5.165 4.470 0.236 0.000 0.288 86 S C 0.167 174.811 174.600 0.073 0.000 1.318 86 S CA 0.509 58.755 58.200 0.078 0.000 1.056 86 S CB 0.805 64.037 63.200 0.053 0.000 0.853 86 S HN 0.885 nan 8.310 nan 0.000 0.505 87 G N 1.548 110.394 108.800 0.075 0.000 2.317 87 G HA2 0.352 4.453 3.960 0.236 0.000 0.293 87 G HA3 0.352 4.453 3.960 0.236 0.000 0.293 87 G C -1.346 173.557 174.900 0.004 0.000 1.287 87 G CA -0.888 44.193 45.100 -0.031 0.000 0.850 87 G HN 0.562 nan 8.290 nan 0.000 0.515 88 T N 1.044 115.528 114.554 -0.115 0.000 2.743 88 T HA 0.594 5.085 4.350 0.236 0.000 0.293 88 T C -1.113 173.507 174.700 -0.133 0.000 0.945 88 T CA 0.419 62.493 62.100 -0.044 0.000 1.030 88 T CB 0.422 69.255 68.868 -0.057 0.000 0.912 88 T HN 0.338 nan 8.240 nan 0.000 0.483 89 Y N 1.741 122.064 120.300 0.039 0.000 2.485 89 Y HA 0.576 5.291 4.550 0.274 0.000 0.345 89 Y C -0.250 175.723 175.900 0.122 0.000 0.998 89 Y CA -1.377 56.771 58.100 0.080 0.000 1.059 89 Y CB 1.570 40.082 38.460 0.087 0.000 1.234 89 Y HN 0.413 nan 8.280 nan 0.000 0.461 90 L N 4.885 126.285 121.223 0.294 0.000 2.262 90 L HA 0.534 5.015 4.340 0.236 0.000 0.288 90 L C -1.039 176.076 176.870 0.408 0.000 1.035 90 L CA -0.327 54.685 54.840 0.286 0.000 0.820 90 L CB -0.035 42.142 42.059 0.197 0.000 1.204 90 L HN 0.473 nan 8.230 nan 0.000 0.424 91 I N 6.704 127.506 120.570 0.388 0.000 2.371 91 I HA 0.289 4.601 4.170 0.236 0.000 0.290 91 I C -0.424 175.915 176.117 0.371 0.000 1.028 91 I CA -0.338 61.160 61.300 0.331 0.000 1.345 91 I CB 0.397 38.517 38.000 0.199 0.000 1.407 91 I HN 0.678 nan 8.210 nan 0.000 0.501 92 Y N 4.021 124.466 120.300 0.243 0.000 2.669 92 Y HA 0.988 5.684 4.550 0.245 0.000 0.335 92 Y C -0.092 175.956 175.900 0.246 0.000 1.116 92 Y CA -0.975 57.260 58.100 0.224 0.000 1.081 92 Y CB 1.724 40.330 38.460 0.243 0.000 1.297 92 Y HN 0.701 nan 8.280 nan 0.000 0.484 93 G N 0.350 109.284 108.800 0.224 0.000 2.352 93 G HA2 0.394 4.496 3.960 0.236 0.000 0.302 93 G HA3 0.394 4.496 3.960 0.236 0.000 0.302 93 G C -2.468 172.274 174.900 -0.263 0.000 1.370 93 G CA -1.202 43.836 45.100 -0.104 0.000 0.918 93 G HN 0.762 nan 8.290 nan 0.000 0.610 94 Q N -0.668 118.761 119.800 -0.619 0.000 2.271 94 Q HA 0.550 5.032 4.340 0.236 0.000 0.268 94 Q C -1.057 174.887 176.000 -0.094 0.000 1.021 94 Q CA -0.802 54.832 55.803 -0.281 0.000 0.802 94 Q CB 3.128 31.706 28.738 -0.266 0.000 1.282 94 Q HN 0.461 nan 8.270 nan 0.000 0.431 95 V N 4.343 124.307 119.914 0.083 0.000 2.370 95 V HA 0.326 4.587 4.120 0.236 0.000 0.279 95 V C -0.191 176.025 176.094 0.203 0.000 1.029 95 V CA -0.583 61.838 62.300 0.202 0.000 0.870 95 V CB 1.099 33.099 31.823 0.295 0.000 0.984 95 V HN 0.632 nan 8.190 nan 0.000 0.451 96 I N 8.349 128.999 120.570 0.134 0.000 2.297 96 I HA 0.351 4.662 4.170 0.236 0.000 0.291 96 I C -2.039 174.078 176.117 -0.001 0.000 1.033 96 I CA -2.718 58.624 61.300 0.070 0.000 1.253 96 I CB 1.154 39.187 38.000 0.056 0.000 1.396 96 I HN 0.379 nan 8.210 nan 0.000 0.476 97 P HA 0.163 nan 4.420 nan 0.000 0.277 97 P C -0.109 177.125 177.300 -0.110 0.000 1.240 97 P CA -0.312 62.563 63.100 -0.374 0.000 0.798 97 P CB 1.358 32.485 31.700 -0.955 0.000 0.979 98 V N 2.595 122.501 119.914 -0.013 0.000 2.763 98 V HA -0.046 4.215 4.120 0.236 0.000 0.306 98 V C 1.263 177.374 176.094 0.027 0.000 1.059 98 V CA 0.297 62.631 62.300 0.058 0.000 1.138 98 V CB -0.236 31.653 31.823 0.110 0.000 0.940 98 V HN 0.656 nan 8.190 nan 0.000 0.489 99 D N 3.465 123.897 120.400 0.053 0.000 2.525 99 D HA -0.065 4.716 4.640 0.236 0.000 0.235 99 D C 1.087 177.254 176.300 -0.221 0.000 1.137 99 D CA 0.264 54.217 54.000 -0.078 0.000 0.868 99 D CB 0.655 41.377 40.800 -0.130 0.000 1.180 99 D HN 0.637 nan 8.370 nan 0.000 0.465 100 K N 3.568 123.779 120.400 -0.315 0.000 2.209 100 K HA -0.190 4.271 4.320 0.236 0.000 0.204 100 K C 1.918 178.269 176.600 -0.415 0.000 1.048 100 K CA 1.243 57.213 56.287 -0.528 0.000 0.940 100 K CB 0.060 32.295 32.500 -0.442 0.000 0.729 100 K HN 0.458 nan 8.250 nan 0.000 0.451 101 K N -0.760 119.401 120.400 -0.398 0.000 2.281 101 K HA -0.178 4.284 4.320 0.236 0.000 0.203 101 K C 0.857 177.279 176.600 -0.297 0.000 1.046 101 K CA 1.410 57.469 56.287 -0.380 0.000 0.938 101 K CB -0.194 32.025 32.500 -0.468 0.000 0.737 101 K HN 0.147 nan 8.250 nan 0.000 0.458 102 Y N 0.839 121.052 120.300 -0.146 0.000 2.462 102 Y HA 0.250 4.940 4.550 0.235 0.000 0.261 102 Y C 0.314 176.144 175.900 -0.115 0.000 1.146 102 Y CA -0.942 57.094 58.100 -0.107 0.000 1.283 102 Y CB 0.485 38.897 38.460 -0.080 0.000 1.090 102 Y HN -0.020 nan 8.280 nan 0.000 0.526 103 I N 1.826 122.348 120.570 -0.079 0.000 2.310 103 I HA 0.154 4.465 4.170 0.236 0.000 0.287 103 I C 0.521 176.578 176.117 -0.101 0.000 1.073 103 I CA -0.741 60.491 61.300 -0.113 0.000 1.216 103 I CB 0.928 38.696 38.000 -0.387 0.000 1.415 103 I HN -0.002 nan 8.210 nan 0.000 0.480 104 K N 3.795 124.187 120.400 -0.014 0.000 2.520 104 K HA 0.117 4.579 4.320 0.236 0.000 0.205 104 K C 0.009 176.615 176.600 0.010 0.000 1.035 104 K CA 0.005 56.286 56.287 -0.011 0.000 1.188 104 K CB 0.202 32.708 32.500 0.009 0.000 0.894 104 K HN 0.632 nan 8.250 nan 0.000 0.497 105 D N -1.005 119.413 120.400 0.031 0.000 2.727 105 D HA 0.046 4.828 4.640 0.236 0.000 0.264 105 D C 0.156 176.495 176.300 0.066 0.000 1.101 105 D CA -0.816 53.217 54.000 0.055 0.000 1.122 105 D CB -0.079 40.772 40.800 0.084 0.000 1.390 105 D HN -0.063 nan 8.370 nan 0.000 0.606 106 N N -0.763 117.989 118.700 0.086 0.000 2.380 106 N HA 0.323 5.204 4.740 0.236 0.000 0.255 106 N C -0.493 175.108 175.510 0.151 0.000 1.158 106 N CA -0.630 52.481 53.050 0.101 0.000 0.878 106 N CB 0.680 39.210 38.487 0.071 0.000 1.138 106 N HN 0.456 nan 8.380 nan 0.000 0.509 107 A N 2.419 125.367 122.820 0.214 0.000 2.354 107 A HA 0.352 4.814 4.320 0.236 0.000 0.281 107 A C -2.034 175.747 177.584 0.328 0.000 1.174 107 A CA -1.216 50.988 52.037 0.277 0.000 0.828 107 A CB 0.221 19.432 19.000 0.352 0.000 1.099 107 A HN 0.200 nan 8.150 nan 0.000 0.516 108 P HA 0.115 nan 4.420 nan 0.000 0.275 108 P C -0.598 176.695 177.300 -0.012 0.000 1.228 108 P CA -0.219 62.944 63.100 0.104 0.000 0.786 108 P CB 0.428 32.161 31.700 0.055 0.000 0.927 109 F N 4.158 123.725 119.950 -0.639 0.000 2.468 109 F HA 0.259 4.929 4.527 0.239 0.000 0.356 109 F C -0.852 174.782 175.800 -0.276 0.000 1.167 109 F CA -0.441 57.109 58.000 -0.749 0.000 1.135 109 F CB -0.225 37.874 39.000 -1.501 0.000 1.197 109 F HN -0.034 nan 8.300 nan 0.000 0.569 110 V N 6.567 126.277 119.914 -0.341 0.000 2.656 110 V HA 0.576 4.837 4.120 0.236 0.000 0.307 110 V C -0.742 175.180 176.094 -0.286 0.000 1.051 110 V CA -0.949 61.152 62.300 -0.333 0.000 0.893 110 V CB 1.861 33.608 31.823 -0.127 0.000 0.999 110 V HN 0.424 nan 8.190 nan 0.000 0.426 111 V N 4.293 124.014 119.914 -0.322 0.000 2.588 111 V HA 0.531 4.792 4.120 0.236 0.000 0.304 111 V C -0.569 175.386 176.094 -0.233 0.000 1.042 111 V CA -0.533 61.640 62.300 -0.212 0.000 0.877 111 V CB 1.900 33.604 31.823 -0.199 0.000 0.996 111 V HN 0.960 nan 8.190 nan 0.000 0.425 112 Q N 3.895 123.541 119.800 -0.256 0.000 2.365 112 Q HA 0.677 5.158 4.340 0.236 0.000 0.269 112 Q C -1.300 174.485 176.000 -0.359 0.000 1.061 112 Q CA -0.680 54.947 55.803 -0.295 0.000 0.816 112 Q CB 3.242 31.825 28.738 -0.259 0.000 1.325 112 Q HN 0.634 nan 8.270 nan 0.000 0.446 113 I N 2.079 122.398 120.570 -0.419 0.000 2.354 113 I HA 0.325 4.636 4.170 0.236 0.000 0.292 113 I C -0.976 174.797 176.117 -0.573 0.000 0.989 113 I CA -0.631 60.393 61.300 -0.459 0.000 1.188 113 I CB 0.702 38.449 38.000 -0.422 0.000 1.342 113 I HN 0.503 nan 8.210 nan 0.000 0.457 114 Y N 4.979 124.848 120.300 -0.718 0.000 2.420 114 Y HA 0.433 5.111 4.550 0.213 0.000 0.334 114 Y C 0.154 175.652 175.900 -0.669 0.000 1.094 114 Y CA -0.517 57.120 58.100 -0.772 0.000 1.126 114 Y CB 1.764 39.465 38.460 -1.263 0.000 1.217 114 Y HN 0.389 nan 8.280 nan 0.000 0.462 115 K N 4.055 124.285 120.400 -0.284 0.000 2.450 115 K HA 0.350 4.811 4.320 0.236 0.000 0.257 115 K C -0.444 176.129 176.600 -0.044 0.000 0.953 115 K CA -0.382 55.799 56.287 -0.175 0.000 0.844 115 K CB 0.641 33.040 32.500 -0.168 0.000 1.103 115 K HN 0.805 nan 8.250 nan 0.000 0.429 116 K N 1.422 121.844 120.400 0.035 0.000 1.721 116 K HA -0.302 4.160 4.320 0.236 0.000 0.121 116 K C 0.265 176.969 176.600 0.173 0.000 1.152 116 K CA 2.091 58.446 56.287 0.112 0.000 0.360 116 K CB -0.806 31.726 32.500 0.052 0.000 0.626 116 K HN 0.731 nan 8.250 nan 0.000 0.878 117 N N 2.056 120.832 118.700 0.126 0.000 2.251 117 N HA 0.055 4.937 4.740 0.236 0.000 0.217 117 N C -1.061 174.572 175.510 0.205 0.000 1.124 117 N CA 0.341 53.492 53.050 0.167 0.000 0.843 117 N CB 0.272 38.809 38.487 0.085 0.000 1.024 117 N HN 0.260 nan 8.380 nan 0.000 0.501 118 D N 0.589 121.061 120.400 0.121 0.000 2.163 118 D HA 0.192 4.973 4.640 0.236 0.000 0.248 118 D C 0.272 176.425 176.300 -0.244 0.000 1.035 118 D CA -0.434 53.555 54.000 -0.019 0.000 0.872 118 D CB 2.523 43.287 40.800 -0.059 0.000 1.183 118 D HN -0.256 nan 8.370 nan 0.000 0.445 119 V N 2.971 122.623 119.914 -0.437 0.000 2.439 119 V HA 0.031 4.292 4.120 0.236 0.000 0.271 119 V C 1.684 177.492 176.094 -0.477 0.000 1.040 119 V CA -0.069 61.781 62.300 -0.749 0.000 1.002 119 V CB 0.648 32.114 31.823 -0.594 0.000 1.000 119 V HN 0.489 nan 8.190 nan 0.000 0.477 120 L N 3.822 124.729 121.223 -0.526 0.000 2.095 120 L HA 0.057 4.539 4.340 0.236 0.000 0.204 120 L C 1.008 177.680 176.870 -0.330 0.000 1.080 120 L CA 1.091 55.659 54.840 -0.453 0.000 0.759 120 L CB 0.096 41.730 42.059 -0.709 0.000 0.914 120 L HN 0.897 nan 8.230 nan 0.000 0.439 121 Q N -2.078 117.515 119.800 -0.345 0.000 2.472 121 Q HA 0.375 4.857 4.340 0.236 0.000 0.281 121 Q C -1.311 174.542 176.000 -0.246 0.000 0.997 121 Q CA -0.753 54.922 55.803 -0.213 0.000 0.828 121 Q CB 1.671 30.349 28.738 -0.099 0.000 1.443 121 Q HN -0.247 nan 8.270 nan 0.000 0.390 122 T N 2.383 116.827 114.554 -0.183 0.000 2.812 122 T HA 0.636 5.128 4.350 0.236 0.000 0.282 122 T C -0.749 173.865 174.700 -0.144 0.000 0.990 122 T CA -0.551 61.441 62.100 -0.180 0.000 0.960 122 T CB 0.517 69.292 68.868 -0.155 0.000 0.948 122 T HN 0.434 nan 8.240 nan 0.000 0.438 123 L N 4.296 125.419 121.223 -0.167 0.000 2.381 123 L HA 0.781 5.262 4.340 0.236 0.000 0.268 123 L C -0.341 176.399 176.870 -0.215 0.000 0.997 123 L CA -1.068 53.678 54.840 -0.157 0.000 0.818 123 L CB 1.880 43.852 42.059 -0.145 0.000 1.310 123 L HN 0.549 nan 8.230 nan 0.000 0.416 124 M N 1.679 121.178 119.600 -0.168 0.000 2.322 124 M HA 0.577 5.199 4.480 0.236 0.000 0.286 124 M C -1.674 174.576 176.300 -0.083 0.000 1.111 124 M CA -0.650 54.540 55.300 -0.184 0.000 0.941 124 M CB 2.206 34.726 32.600 -0.133 0.000 1.671 124 M HN 0.615 nan 8.290 nan 0.000 0.470 125 N N -0.136 118.550 118.700 -0.024 0.000 3.102 125 N HA 0.384 5.265 4.740 0.236 0.000 0.299 125 N C -1.480 174.089 175.510 0.098 0.000 1.482 125 N CA -0.745 52.343 53.050 0.063 0.000 0.785 125 N CB 0.828 39.371 38.487 0.093 0.000 1.680 125 N HN 0.664 nan 8.380 nan 0.000 0.594 126 D N -0.218 120.249 120.400 0.112 0.000 2.713 126 D HA 0.216 4.997 4.640 0.236 0.000 0.229 126 D C -0.666 175.785 176.300 0.252 0.000 1.136 126 D CA -0.421 53.686 54.000 0.179 0.000 1.010 126 D CB -1.360 39.525 40.800 0.141 0.000 1.084 126 D HN 0.496 nan 8.370 nan 0.000 0.495 127 F N 0.244 120.196 119.950 0.003 0.000 2.943 127 F HA -0.290 4.380 4.527 0.238 0.000 0.258 127 F C 0.505 176.173 175.800 -0.220 0.000 0.995 127 F CA 0.613 58.419 58.000 -0.323 0.000 0.896 127 F CB -1.041 37.763 39.000 -0.327 0.000 0.821 127 F HN 0.278 nan 8.300 nan 0.000 0.828 128 Q N 0.081 119.893 119.800 0.020 0.000 2.399 128 Q HA 0.590 5.071 4.340 0.236 0.000 0.276 128 Q C 0.481 176.528 176.000 0.078 0.000 1.098 128 Q CA -1.209 54.620 55.803 0.043 0.000 0.827 128 Q CB 2.107 30.885 28.738 0.068 0.000 1.386 128 Q HN 0.304 nan 8.270 nan 0.000 0.443 129 I N 1.719 122.329 120.570 0.066 0.000 2.906 129 I HA -0.185 4.127 4.170 0.236 0.000 0.302 129 I C 0.056 176.255 176.117 0.137 0.000 1.220 129 I CA 0.304 61.662 61.300 0.097 0.000 1.441 129 I CB 0.031 38.076 38.000 0.075 0.000 1.336 129 I HN 0.266 nan 8.210 nan 0.000 0.565 130 L N 10.374 131.700 121.223 0.172 0.000 2.345 130 L HA 0.541 5.022 4.340 0.236 0.000 0.274 130 L C -2.519 174.402 176.870 0.084 0.000 0.999 130 L CA -1.791 53.136 54.840 0.144 0.000 0.849 130 L CB 1.210 43.383 42.059 0.190 0.000 1.220 130 L HN 0.227 nan 8.230 nan 0.000 0.422 131 P HA 0.356 nan 4.420 nan 0.000 0.275 131 P C -0.867 176.463 177.300 0.050 0.000 1.227 131 P CA -0.052 63.083 63.100 0.058 0.000 0.781 131 P CB 0.759 32.505 31.700 0.077 0.000 0.906 132 I N -1.321 119.283 120.570 0.056 0.000 2.892 132 I HA 0.928 5.240 4.170 0.236 0.000 0.306 132 I C 0.243 176.419 176.117 0.097 0.000 1.078 132 I CA -0.735 60.589 61.300 0.041 0.000 1.032 132 I CB 2.081 40.075 38.000 -0.009 0.000 1.229 132 I HN 0.670 nan 8.210 nan 0.000 0.435 133 G N 1.798 110.662 108.800 0.106 0.000 2.447 133 G HA2 0.449 4.551 3.960 0.236 0.000 0.220 133 G HA3 0.449 4.551 3.960 0.236 0.000 0.220 133 G C -0.286 174.784 174.900 0.284 0.000 1.261 133 G CA -0.054 45.172 45.100 0.210 0.000 1.000 133 G HN 2.283 nan 8.290 nan 0.000 0.515 134 G N -2.947 106.040 108.800 0.312 0.000 2.343 134 G HA2 0.543 4.644 3.960 0.236 0.000 0.289 134 G HA3 0.543 4.644 3.960 0.236 0.000 0.289 134 G C -1.175 173.706 174.900 -0.032 0.000 1.295 134 G CA 0.465 45.609 45.100 0.072 0.000 0.869 134 G HN 1.763 nan 8.290 nan 0.000 0.522 135 V N 0.987 120.737 119.914 -0.274 0.000 2.432 135 V HA 0.586 4.847 4.120 0.236 0.000 0.271 135 V C -0.796 174.978 176.094 -0.533 0.000 1.046 135 V CA 0.036 62.209 62.300 -0.213 0.000 0.945 135 V CB 0.150 31.893 31.823 -0.134 0.000 0.992 135 V HN 0.543 nan 8.190 nan 0.000 0.471 136 Y N 2.065 122.404 120.300 0.065 0.000 2.477 136 Y HA 0.490 5.193 4.550 0.255 0.000 0.347 136 Y C 0.090 176.027 175.900 0.062 0.000 0.981 136 Y CA -1.137 56.989 58.100 0.044 0.000 1.033 136 Y CB 1.797 40.269 38.460 0.020 0.000 1.245 136 Y HN 0.529 nan 8.280 nan 0.000 0.455 137 E N 2.982 123.286 120.200 0.173 0.000 2.052 137 E HA 0.406 4.898 4.350 0.236 0.000 0.283 137 E C -1.430 175.189 176.600 0.031 0.000 1.071 137 E CA 0.119 56.564 56.400 0.075 0.000 0.851 137 E CB 0.087 29.815 29.700 0.045 0.000 1.066 137 E HN 0.491 nan 8.360 nan 0.000 0.396 138 L N 3.502 124.733 121.223 0.014 0.000 2.334 138 L HA 0.565 5.046 4.340 0.236 0.000 0.270 138 L C -0.231 176.474 176.870 -0.276 0.000 1.018 138 L CA -1.064 53.731 54.840 -0.074 0.000 0.811 138 L CB 1.390 43.363 42.059 -0.143 0.000 1.271 138 L HN 0.567 nan 8.230 nan 0.000 0.443 139 H N -0.366 118.719 119.070 0.025 0.000 2.679 139 H HA 0.556 5.248 4.556 0.227 0.000 0.367 139 H C -0.204 175.126 175.328 0.004 0.000 1.162 139 H CA -0.580 55.486 56.048 0.031 0.000 1.181 139 H CB 1.780 31.555 29.762 0.020 0.000 1.693 139 H HN 0.752 nan 8.280 nan 0.000 0.538 140 A N 1.250 124.151 122.820 0.136 0.000 2.567 140 A HA 0.368 4.830 4.320 0.236 0.000 0.240 140 A C 1.534 179.149 177.584 0.051 0.000 1.053 140 A CA 1.074 53.152 52.037 0.068 0.000 0.755 140 A CB -1.041 17.997 19.000 0.065 0.000 0.978 140 A HN 1.243 nan 8.150 nan 0.000 0.507 141 G N 1.917 110.725 108.800 0.013 0.000 2.213 141 G HA2 -0.189 3.913 3.960 0.236 0.000 0.236 141 G HA3 -0.189 3.913 3.960 0.236 0.000 0.236 141 G C -0.016 174.882 174.900 -0.003 0.000 0.991 141 G CA 0.266 45.369 45.100 0.004 0.000 0.629 141 G HN 0.839 nan 8.290 nan 0.000 0.517 142 D N 1.589 121.985 120.400 -0.007 0.000 2.414 142 D HA 0.339 5.120 4.640 0.236 0.000 0.242 142 D C 0.301 176.579 176.300 -0.037 0.000 1.129 142 D CA 0.178 54.167 54.000 -0.019 0.000 0.885 142 D CB 0.437 41.217 40.800 -0.034 0.000 1.198 142 D HN 0.275 nan 8.370 nan 0.000 0.437 143 N N 2.136 120.838 118.700 0.003 0.000 2.430 143 N HA 0.330 5.212 4.740 0.236 0.000 0.292 143 N C -0.405 175.129 175.510 0.040 0.000 1.051 143 N CA -0.473 52.604 53.050 0.045 0.000 0.917 143 N CB 1.766 40.327 38.487 0.123 0.000 1.164 143 N HN 0.261 nan 8.380 nan 0.000 0.484 144 I N 2.721 123.303 120.570 0.020 0.000 2.474 144 I HA 0.440 4.752 4.170 0.236 0.000 0.294 144 I C -0.530 175.622 176.117 0.059 0.000 1.005 144 I CA -0.725 60.534 61.300 -0.068 0.000 1.113 144 I CB 0.785 38.716 38.000 -0.115 0.000 1.289 144 I HN 0.518 nan 8.210 nan 0.000 0.436 145 Y N 4.158 124.379 120.300 -0.131 0.000 2.641 145 Y HA 0.704 5.208 4.550 -0.076 0.000 0.333 145 Y C -1.996 173.708 175.900 -0.327 0.000 1.174 145 Y CA -1.386 56.592 58.100 -0.202 0.000 1.057 145 Y CB 0.937 39.299 38.460 -0.164 0.000 1.322 145 Y HN 0.249 nan 8.280 nan 0.000 0.457 146 L N 2.761 123.730 121.223 -0.424 0.000 2.334 146 L HA 0.603 5.084 4.340 0.236 0.000 0.275 146 L C -0.358 176.147 176.870 -0.607 0.000 1.036 146 L CA -0.634 53.790 54.840 -0.694 0.000 0.807 146 L CB 1.737 43.065 42.059 -1.219 0.000 1.231 146 L HN 0.722 nan 8.230 nan 0.000 0.438 147 K N 1.705 121.765 120.400 -0.566 0.000 2.378 147 K HA 0.600 5.062 4.320 0.236 0.000 0.252 147 K C -1.635 174.639 176.600 -0.545 0.000 0.931 147 K CA -0.563 55.460 56.287 -0.439 0.000 0.794 147 K CB 1.365 33.833 32.500 -0.054 0.000 1.181 147 K HN 0.222 nan 8.250 nan 0.000 0.425 148 F N 1.827 121.767 119.950 -0.017 0.000 2.450 148 F HA 0.237 4.917 4.527 0.255 0.000 0.332 148 F C 1.449 177.254 175.800 0.008 0.000 1.093 148 F CA -1.061 56.931 58.000 -0.013 0.000 1.003 148 F CB 1.141 40.162 39.000 0.036 0.000 1.151 148 F HN 0.569 nan 8.300 nan 0.000 0.474 149 N N 0.727 119.553 118.700 0.210 0.000 2.094 149 N HA -0.181 4.700 4.740 0.236 0.000 0.191 149 N C -0.047 175.536 175.510 0.121 0.000 1.023 149 N CA 1.460 54.603 53.050 0.155 0.000 0.857 149 N CB 0.172 38.771 38.487 0.186 0.000 1.013 149 N HN 0.464 nan 8.380 nan 0.000 0.426 150 S N -1.514 114.240 115.700 0.089 0.000 2.603 150 S HA 0.244 4.855 4.470 0.236 0.000 0.274 150 S C 0.194 174.753 174.600 -0.068 0.000 1.168 150 S CA -0.852 57.282 58.200 -0.111 0.000 0.963 150 S CB 0.845 63.743 63.200 -0.504 0.000 1.078 150 S HN 0.345 nan 8.310 nan 0.000 0.477 151 K N 2.458 122.871 120.400 0.021 0.000 2.486 151 K HA 0.048 4.510 4.320 0.236 0.000 0.194 151 K C 0.064 176.632 176.600 -0.053 0.000 1.033 151 K CA 0.690 56.969 56.287 -0.013 0.000 1.004 151 K CB -0.115 32.449 32.500 0.107 0.000 0.798 151 K HN 0.461 nan 8.250 nan 0.000 0.495 152 D N 1.773 122.130 120.400 -0.072 0.000 2.269 152 D HA -0.099 4.682 4.640 0.236 0.000 0.208 152 D C 1.372 177.715 176.300 0.071 0.000 0.963 152 D CA 0.967 54.951 54.000 -0.027 0.000 0.864 152 D CB -0.207 40.571 40.800 -0.038 0.000 0.936 152 D HN 0.569 nan 8.370 nan 0.000 0.505 153 H N -0.352 118.786 119.070 0.114 0.000 2.491 153 H HA -0.000 4.696 4.556 0.235 0.000 0.290 153 H C 0.463 175.820 175.328 0.048 0.000 1.050 153 H CA -0.134 56.016 56.048 0.169 0.000 1.309 153 H CB 0.422 30.380 29.762 0.326 0.000 1.392 153 H HN 0.024 nan 8.280 nan 0.000 0.554 154 I N 1.990 122.603 120.570 0.072 0.000 2.371 154 I HA 0.032 4.344 4.170 0.236 0.000 0.290 154 I C 0.397 176.503 176.117 -0.018 0.000 1.028 154 I CA -0.248 61.025 61.300 -0.045 0.000 1.345 154 I CB 0.896 38.701 38.000 -0.326 0.000 1.407 154 I HN 0.259 nan 8.210 nan 0.000 0.501 155 Q N 5.989 125.790 119.800 0.001 0.000 2.322 155 Q HA 0.167 4.649 4.340 0.236 0.000 0.256 155 Q C 0.609 176.615 176.000 0.012 0.000 0.960 155 Q CA -0.359 55.450 55.803 0.009 0.000 0.934 155 Q CB 1.043 29.792 28.738 0.017 0.000 1.200 155 Q HN 0.511 nan 8.270 nan 0.000 0.435 156 K N 1.574 121.976 120.400 0.003 0.000 2.057 156 K HA -0.040 4.421 4.320 0.236 0.000 0.207 156 K C 0.261 176.854 176.600 -0.012 0.000 1.049 156 K CA 1.062 57.347 56.287 -0.003 0.000 0.931 156 K CB 0.043 32.535 32.500 -0.014 0.000 0.714 156 K HN 0.553 nan 8.250 nan 0.000 0.440 157 T N 2.352 116.902 114.554 -0.007 0.000 2.817 157 T HA 0.010 4.502 4.350 0.236 0.000 0.295 157 T C 0.242 174.957 174.700 0.024 0.000 0.958 157 T CA 0.015 62.112 62.100 -0.005 0.000 1.157 157 T CB 0.376 69.242 68.868 -0.003 0.000 0.898 157 T HN 0.310 nan 8.240 nan 0.000 0.536 158 N N 0.530 119.251 118.700 0.034 0.000 2.909 158 N HA -0.143 4.738 4.740 0.236 0.000 0.242 158 N C -0.096 175.526 175.510 0.187 0.000 0.975 158 N CA 1.116 54.230 53.050 0.108 0.000 0.921 158 N CB -1.439 37.109 38.487 0.102 0.000 1.112 158 N HN 0.578 nan 8.380 nan 0.000 0.581 159 T N 1.349 115.972 114.554 0.114 0.000 2.817 159 T HA 0.491 4.982 4.350 0.236 0.000 0.293 159 T C -0.090 174.682 174.700 0.121 0.000 0.964 159 T CA -0.214 61.960 62.100 0.124 0.000 1.085 159 T CB 0.561 69.512 68.868 0.138 0.000 0.921 159 T HN 0.277 nan 8.240 nan 0.000 0.502 160 Y N 0.404 120.749 120.300 0.074 0.000 2.609 160 Y HA 0.772 5.463 4.550 0.234 0.000 0.336 160 Y C -1.729 174.266 175.900 0.159 0.000 1.129 160 Y CA -2.084 55.975 58.100 -0.069 0.000 1.040 160 Y CB 1.047 39.465 38.460 -0.069 0.000 1.310 160 Y HN 0.816 nan 8.280 nan 0.000 0.460 161 W N 0.978 122.342 121.300 0.107 0.000 3.066 161 W HA 0.932 5.729 4.660 0.229 0.000 0.330 161 W C -0.890 175.518 176.519 -0.185 0.000 1.253 161 W CA -1.159 56.112 57.345 -0.124 0.000 1.187 161 W CB 1.122 30.539 29.460 -0.071 0.000 1.434 161 W HN 1.172 nan 8.180 nan 0.000 0.572 162 G N 0.259 108.909 108.800 -0.249 0.000 2.427 162 G HA2 0.630 4.731 3.960 0.236 0.000 0.306 162 G HA3 0.630 4.731 3.960 0.236 0.000 0.306 162 G C -1.895 173.020 174.900 0.024 0.000 1.280 162 G CA -0.445 44.656 45.100 0.002 0.000 0.837 162 G HN 1.342 nan 8.290 nan 0.000 0.482 163 I N -1.994 118.808 120.570 0.387 0.000 2.969 163 I HA 0.885 5.196 4.170 0.236 0.000 0.307 163 I C -1.109 175.336 176.117 0.547 0.000 1.149 163 I CA -1.382 60.206 61.300 0.479 0.000 1.008 163 I CB 2.592 40.799 38.000 0.345 0.000 1.232 163 I HN 0.671 nan 8.210 nan 0.000 0.435 164 I N 4.018 124.869 120.570 0.468 0.000 2.478 164 I HA 0.436 4.747 4.170 0.236 0.000 0.287 164 I C -1.197 175.013 176.117 0.154 0.000 1.042 164 I CA -1.026 60.446 61.300 0.286 0.000 1.067 164 I CB 1.714 39.821 38.000 0.178 0.000 1.233 164 I HN 0.721 nan 8.210 nan 0.000 0.431 165 L N 8.313 129.524 121.223 -0.021 0.000 2.562 165 L HA 0.231 4.712 4.340 0.236 0.000 0.271 165 L C -0.388 176.346 176.870 -0.226 0.000 1.167 165 L CA 1.071 55.638 54.840 -0.455 0.000 0.917 165 L CB 0.124 41.958 42.059 -0.376 0.000 1.187 165 L HN 0.655 nan 8.230 nan 0.000 0.482 166 M N 7.852 127.309 119.600 -0.238 0.000 2.235 166 M HA 0.372 4.993 4.480 0.236 0.000 0.351 166 M C -1.835 174.408 176.300 -0.095 0.000 1.178 166 M CA -1.605 53.632 55.300 -0.106 0.000 1.143 166 M CB 0.817 33.378 32.600 -0.064 0.000 1.530 166 M HN 0.533 nan 8.290 nan 0.000 0.461 167 P HA 0.222 nan 4.420 nan 0.000 0.276 167 P C -1.317 175.968 177.300 -0.025 0.000 1.261 167 P CA -0.440 62.644 63.100 -0.026 0.000 0.800 167 P CB 0.325 32.026 31.700 0.003 0.000 1.066 168 D N -0.162 120.224 120.400 -0.022 0.000 2.400 168 D HA 0.146 4.927 4.640 0.236 0.000 0.238 168 D C -0.090 176.203 176.300 -0.012 0.000 1.157 168 D CA 0.515 54.497 54.000 -0.031 0.000 0.889 168 D CB 0.020 40.793 40.800 -0.045 0.000 1.199 168 D HN 0.214 nan 8.370 nan 0.000 0.436 169 L N 2.737 123.943 121.223 -0.028 0.000 2.637 169 L HA 0.267 4.748 4.340 0.236 0.000 0.241 169 L C -1.602 175.233 176.870 -0.058 0.000 1.398 169 L CA -0.993 53.847 54.840 -0.000 0.000 0.895 169 L CB 0.930 42.994 42.059 0.008 0.000 1.183 169 L HN 0.400 nan 8.230 nan 0.000 0.497 170 P HA 0.089 nan 4.420 nan 0.000 0.251 170 P C 0.120 177.140 177.300 -0.467 0.000 1.223 170 P CA 0.341 63.215 63.100 -0.375 0.000 0.796 170 P CB 0.208 31.564 31.700 -0.573 0.000 1.068 171 F N 0.697 120.643 119.950 -0.008 0.000 2.379 171 F HA 0.447 5.115 4.527 0.235 0.000 0.332 171 F C 0.903 176.699 175.800 -0.007 0.000 1.096 171 F CA -0.823 57.174 58.000 -0.006 0.000 1.105 171 F CB 0.938 39.935 39.000 -0.006 0.000 1.189 171 F HN -0.334 nan 8.300 nan 0.000 0.515 172 I N 1.848 122.518 120.570 0.167 0.000 2.569 172 I HA 0.448 4.760 4.170 0.236 0.000 0.290 172 I C -0.726 175.437 176.117 0.076 0.000 1.088 172 I CA -0.359 60.993 61.300 0.086 0.000 1.047 172 I CB 2.114 40.138 38.000 0.039 0.000 1.237 172 I HN 0.691 nan 8.210 nan 0.000 0.421 173 S N 0.000 115.732 115.700 0.054 0.000 2.498 173 S HA 0.000 4.611 4.470 0.236 0.000 0.327 173 S CA 0.000 58.222 58.200 0.037 0.000 1.107 173 S CB 0.000 63.219 63.200 0.031 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517