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 3bsq_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIDGAPcARG SHPWQVALLS GNQLHcGGVL VNERWVLTAA HcKMNEYTVH DATA SEQUENCE LGSDTLGDRR AQRIKASKSF RHPGYSTQTH VNDLMLVKLN SQARLSSMVK DATA SEQUENCE KVRLPSRcEP PGTTcTVSGW GTTTSPDVTF PSDLMcVDVK LISPQDcTKV DATA SEQUENCE YKDLLENSML cAGIPDSKKN AcNGDSGGPL VcRGTLQGLV SXGTFPcGQP DATA SEQUENCE NDPGVYTQVc KFTKWINDTM KH 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.318 61.300 0.031 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 17 I N 2.651 123.236 120.570 0.026 0.000 2.377 17 I HA 0.445 4.616 4.170 0.001 0.000 0.293 17 I C -0.095 176.031 176.117 0.014 0.000 0.987 17 I CA 0.117 61.426 61.300 0.016 0.000 1.185 17 I CB 0.818 38.828 38.000 0.018 0.000 1.341 17 I HN 0.733 nan 8.210 nan 0.000 0.455 18 D N 3.916 124.319 120.400 0.006 0.000 2.835 18 D HA -0.126 4.515 4.640 0.001 0.000 0.230 18 D C 0.317 176.621 176.300 0.006 0.000 1.130 18 D CA 1.221 55.224 54.000 0.005 0.000 0.738 18 D CB -0.694 40.111 40.800 0.007 0.000 1.090 18 D HN 0.907 nan 8.370 nan 0.000 0.433 19 G N -1.199 107.603 108.800 0.002 0.000 2.971 19 G HA2 0.909 4.870 3.960 0.001 0.000 0.235 19 G HA3 0.909 4.870 3.960 0.001 0.000 0.235 19 G C -0.751 174.144 174.900 -0.009 0.000 1.351 19 G CA 0.108 45.207 45.100 -0.003 0.000 1.039 19 G HN 0.737 nan 8.290 nan 0.000 0.563 20 A N -0.704 122.106 122.820 -0.018 0.000 2.556 20 A HA 0.846 5.167 4.320 0.001 0.000 0.294 20 A C -2.956 174.606 177.584 -0.036 0.000 1.091 20 A CA -1.347 50.679 52.037 -0.018 0.000 0.704 20 A CB 1.569 20.564 19.000 -0.009 0.000 1.300 20 A HN 0.402 nan 8.150 nan 0.000 0.406 21 P HA 0.153 nan 4.420 nan 0.000 0.262 21 P C -0.032 177.236 177.300 -0.054 0.000 1.199 21 P CA 0.017 63.093 63.100 -0.040 0.000 0.763 21 P CB -0.065 31.628 31.700 -0.012 0.000 0.790 22 c N 4.142 122.677 118.600 -0.108 0.000 2.611 22 c HA 0.281 4.852 4.570 0.001 0.000 0.416 22 c C 1.268 175.328 174.090 -0.051 0.000 1.366 22 c CA -0.000 56.252 56.329 -0.129 0.000 1.761 22 c CB -1.163 41.150 42.510 -0.330 0.000 2.619 22 c HN 0.682 nan 8.230 nan 0.000 0.606 23 A N 6.894 129.717 122.820 0.005 0.000 2.520 23 A HA 0.295 4.615 4.320 0.001 0.000 0.245 23 A C 0.548 178.145 177.584 0.021 0.000 1.072 23 A CA -0.070 51.978 52.037 0.019 0.000 0.761 23 A CB 0.226 19.245 19.000 0.031 0.000 1.004 23 A HN 0.899 nan 8.150 nan 0.000 0.499 24 R N 1.543 122.049 120.500 0.011 0.000 2.474 24 R HA -0.040 4.301 4.340 0.001 0.000 0.290 24 R C 1.469 177.767 176.300 -0.003 0.000 0.918 24 R CA 1.304 57.409 56.100 0.008 0.000 1.130 24 R CB -0.854 29.452 30.300 0.009 0.000 0.881 24 R HN 1.804 nan 8.270 nan 0.000 0.416 25 G N 1.627 110.419 108.800 -0.014 0.000 2.212 25 G HA2 -0.377 3.584 3.960 0.001 0.000 0.267 25 G HA3 -0.377 3.584 3.960 0.001 0.000 0.267 25 G C 0.707 175.545 174.900 -0.103 0.000 1.002 25 G CA 1.062 46.132 45.100 -0.049 0.000 0.729 25 G HN 0.694 nan 8.290 nan 0.000 0.517 26 S N -1.230 114.425 115.700 -0.075 0.000 2.593 26 S HA 0.183 4.654 4.470 0.001 0.000 0.217 26 S C 0.775 175.020 174.600 -0.591 0.000 0.966 26 S CA 0.404 58.495 58.200 -0.180 0.000 0.914 26 S CB -0.020 63.160 63.200 -0.034 0.000 0.776 26 S HN 0.626 nan 8.310 nan 0.000 0.523 27 H N 1.401 120.112 119.070 -0.597 0.000 2.624 27 H HA 0.271 4.828 4.556 0.001 0.000 0.233 27 H C -2.339 172.416 175.328 -0.955 0.000 1.376 27 H CA -1.348 54.091 56.048 -1.015 0.000 1.137 27 H CB 1.057 30.487 29.762 -0.553 0.000 1.867 27 H HN 0.365 nan 8.280 nan 0.000 0.547 28 P HA -0.076 nan 4.420 nan 0.000 0.237 28 P C 1.036 178.248 177.300 -0.148 0.000 1.178 28 P CA 0.487 63.391 63.100 -0.326 0.000 0.766 28 P CB -0.296 31.290 31.700 -0.190 0.000 0.876 29 W N -0.558 120.782 121.300 0.066 0.000 3.077 29 W HA 0.349 5.010 4.660 0.002 0.000 0.266 29 W C 0.604 177.184 176.519 0.101 0.000 1.300 29 W CA -0.447 56.938 57.345 0.067 0.000 1.586 29 W CB -1.414 28.072 29.460 0.044 0.000 1.103 29 W HN -0.139 nan 8.180 nan 0.000 0.652 30 Q N 2.830 122.695 119.800 0.109 0.000 2.304 30 Q HA 0.370 4.710 4.340 0.001 0.000 0.260 30 Q C -0.169 176.000 176.000 0.283 0.000 0.965 30 Q CA -0.227 55.712 55.803 0.226 0.000 0.898 30 Q CB 1.250 30.028 28.738 0.068 0.000 1.196 30 Q HN 0.220 nan 8.270 nan 0.000 0.402 31 V N 0.358 120.476 119.914 0.340 0.000 3.126 31 V HA 1.039 5.159 4.120 0.001 0.000 0.314 31 V C -1.008 175.366 176.094 0.467 0.000 1.138 31 V CA -0.670 61.838 62.300 0.346 0.000 1.034 31 V CB 1.642 33.583 31.823 0.196 0.000 1.075 31 V HN 0.897 nan 8.190 nan 0.000 0.442 32 A N 2.115 125.130 122.820 0.324 0.000 2.365 32 A HA 0.884 5.204 4.320 0.001 0.000 0.318 32 A C -0.897 176.753 177.584 0.109 0.000 1.091 32 A CA -0.790 51.353 52.037 0.176 0.000 0.763 32 A CB 1.388 20.253 19.000 -0.224 0.000 1.248 32 A HN 0.999 nan 8.150 nan 0.000 0.442 33 L N 2.881 124.172 121.223 0.114 0.000 2.280 33 L HA 0.485 4.826 4.340 0.001 0.000 0.287 33 L C -0.962 175.974 176.870 0.110 0.000 1.023 33 L CA -0.261 54.662 54.840 0.138 0.000 0.819 33 L CB 1.017 43.204 42.059 0.214 0.000 1.212 33 L HN 0.597 nan 8.230 nan 0.000 0.420 34 L N 2.244 123.501 121.223 0.057 0.000 2.334 34 L HA 0.612 4.952 4.340 0.001 0.000 0.273 34 L C 0.072 176.924 176.870 -0.030 0.000 1.013 34 L CA -0.308 54.526 54.840 -0.009 0.000 0.816 34 L CB 2.029 44.045 42.059 -0.072 0.000 1.278 34 L HN 0.471 nan 8.230 nan 0.000 0.431 35 S N 0.009 115.661 115.700 -0.079 0.000 2.526 35 S HA 0.765 5.236 4.470 0.001 0.000 0.293 35 S C 0.368 174.899 174.600 -0.115 0.000 1.092 35 S CA 0.279 58.392 58.200 -0.145 0.000 0.980 35 S CB 1.455 64.491 63.200 -0.274 0.000 1.048 35 S HN 1.054 nan 8.310 nan 0.000 0.483 36 G N 4.318 113.054 108.800 -0.108 0.000 2.634 36 G HA2 -0.325 3.635 3.960 0.001 0.000 0.318 36 G HA3 -0.325 3.635 3.960 0.001 0.000 0.318 36 G C 0.223 175.075 174.900 -0.079 0.000 1.207 36 G CA 0.926 45.976 45.100 -0.084 0.000 0.987 36 G HN 0.787 nan 8.290 nan 0.000 0.547 37 N N 0.144 118.795 118.700 -0.081 0.000 2.377 37 N HA 0.322 5.062 4.740 0.001 0.000 0.259 37 N C -0.072 175.369 175.510 -0.115 0.000 1.332 37 N CA -0.161 52.834 53.050 -0.092 0.000 0.877 37 N CB 0.873 39.311 38.487 -0.083 0.000 1.299 37 N HN 0.422 nan 8.380 nan 0.000 0.501 38 Q N 1.483 121.217 119.800 -0.110 0.000 2.261 38 Q HA 0.315 4.656 4.340 0.001 0.000 0.252 38 Q C -0.732 175.184 176.000 -0.140 0.000 0.915 38 Q CA -0.622 55.100 55.803 -0.135 0.000 0.915 38 Q CB 1.080 29.755 28.738 -0.104 0.000 1.204 38 Q HN 0.234 nan 8.270 nan 0.000 0.421 39 L N 3.492 124.583 121.223 -0.220 0.000 2.540 39 L HA -0.010 4.331 4.340 0.001 0.000 0.276 39 L C 0.202 177.025 176.870 -0.079 0.000 1.212 39 L CA 1.196 55.921 54.840 -0.192 0.000 0.893 39 L CB 0.342 42.226 42.059 -0.292 0.000 1.138 39 L HN 0.876 nan 8.230 nan 0.000 0.491 40 H N 3.843 122.858 119.070 -0.091 0.000 2.521 40 H HA 0.290 4.846 4.556 0.001 0.000 0.267 40 H C -0.433 174.903 175.328 0.015 0.000 0.963 40 H CA 0.272 56.297 56.048 -0.039 0.000 1.175 40 H CB 0.898 30.646 29.762 -0.023 0.000 1.450 40 H HN 0.623 nan 8.280 nan 0.000 0.472 41 c N -0.156 118.467 118.600 0.039 0.000 3.288 41 c HA 0.563 5.134 4.570 0.001 0.000 0.318 41 c C 0.740 174.903 174.090 0.122 0.000 1.356 41 c CA -0.348 55.994 56.329 0.022 0.000 1.359 41 c CB 1.302 43.813 42.510 0.003 0.000 1.688 41 c HN 0.607 nan 8.230 nan 0.000 0.467 42 G N -0.086 108.799 108.800 0.142 0.000 2.532 42 G HA2 0.802 4.762 3.960 0.001 0.000 0.291 42 G HA3 0.802 4.762 3.960 0.001 0.000 0.291 42 G C -0.171 174.825 174.900 0.160 0.000 1.349 42 G CA 0.230 45.460 45.100 0.218 0.000 1.038 42 G HN 1.523 nan 8.290 nan 0.000 0.518 43 G N -2.763 106.153 108.800 0.193 0.000 2.349 43 G HA2 0.594 4.555 3.960 0.001 0.000 0.294 43 G HA3 0.594 4.555 3.960 0.001 0.000 0.294 43 G C -1.556 173.465 174.900 0.201 0.000 1.380 43 G CA 0.162 45.355 45.100 0.155 0.000 0.811 43 G HN 1.514 nan 8.290 nan 0.000 0.519 44 V N -1.447 118.573 119.914 0.177 0.000 2.656 44 V HA 0.768 4.889 4.120 0.001 0.000 0.307 44 V C -0.342 175.863 176.094 0.185 0.000 1.051 44 V CA -1.109 61.322 62.300 0.219 0.000 0.893 44 V CB 1.660 33.587 31.823 0.172 0.000 0.999 44 V HN 0.931 nan 8.190 nan 0.000 0.426 45 L N 4.989 126.342 121.223 0.218 0.000 2.342 45 L HA 0.376 4.716 4.340 0.001 0.000 0.285 45 L C 1.124 178.090 176.870 0.159 0.000 1.095 45 L CA 0.449 55.397 54.840 0.179 0.000 0.843 45 L CB 1.256 43.420 42.059 0.175 0.000 1.201 45 L HN 0.770 nan 8.230 nan 0.000 0.445 46 V N 2.393 122.396 119.914 0.147 0.000 2.488 46 V HA 0.171 4.292 4.120 0.001 0.000 0.246 46 V C 0.741 176.905 176.094 0.117 0.000 1.046 46 V CA 1.184 63.550 62.300 0.109 0.000 1.053 46 V CB -0.891 30.980 31.823 0.080 0.000 0.679 46 V HN 0.952 nan 8.190 nan 0.000 0.458 47 N N -0.887 117.912 118.700 0.166 0.000 3.387 47 N HA 0.106 4.847 4.740 0.001 0.000 0.294 47 N C 0.222 175.821 175.510 0.148 0.000 1.519 47 N CA 0.002 53.143 53.050 0.150 0.000 0.875 47 N CB 1.346 39.925 38.487 0.153 0.000 1.657 47 N HN -0.026 nan 8.380 nan 0.000 0.527 48 E N -0.098 120.168 120.200 0.110 0.000 2.219 48 E HA -0.061 4.290 4.350 0.001 0.000 0.198 48 E C 1.021 177.632 176.600 0.019 0.000 0.998 48 E CA 1.450 57.887 56.400 0.061 0.000 0.818 48 E CB 0.028 29.754 29.700 0.043 0.000 0.741 48 E HN 0.301 nan 8.360 nan 0.000 0.477 49 R N -1.394 119.125 120.500 0.033 0.000 2.437 49 R HA 0.154 4.495 4.340 0.001 0.000 0.257 49 R C -0.762 175.263 176.300 -0.459 0.000 0.927 49 R CA 0.118 56.075 56.100 -0.238 0.000 1.078 49 R CB 0.476 30.574 30.300 -0.336 0.000 1.161 49 R HN 0.103 nan 8.270 nan 0.000 0.529 50 W N -0.629 120.677 121.300 0.009 0.000 3.127 50 W HA 0.516 5.177 4.660 0.001 0.000 0.330 50 W C -0.804 175.720 176.519 0.008 0.000 1.187 50 W CA -0.705 56.643 57.345 0.004 0.000 1.198 50 W CB 1.517 30.977 29.460 0.001 0.000 1.408 50 W HN -0.442 nan 8.180 nan 0.000 0.529 51 V N 3.417 123.488 119.914 0.261 0.000 3.012 51 V HA 0.489 4.609 4.120 0.001 0.000 0.307 51 V C -0.349 175.848 176.094 0.171 0.000 1.166 51 V CA -1.360 61.033 62.300 0.155 0.000 0.974 51 V CB 2.018 33.880 31.823 0.064 0.000 1.040 51 V HN 0.608 nan 8.190 nan 0.000 0.428 52 L N 2.731 124.036 121.223 0.137 0.000 2.649 52 L HA -0.108 4.233 4.340 0.001 0.000 0.719 52 L C -0.253 176.657 176.870 0.066 0.000 1.174 52 L CA 0.566 55.468 54.840 0.102 0.000 1.384 52 L CB -1.377 40.745 42.059 0.105 0.000 2.099 52 L HN 1.103 nan 8.230 nan 0.000 0.951 53 T N -0.995 113.576 114.554 0.028 0.000 2.754 53 T HA 0.744 5.095 4.350 0.001 0.000 0.296 53 T C 0.013 174.671 174.700 -0.070 0.000 1.205 53 T CA -0.107 61.984 62.100 -0.015 0.000 1.009 53 T CB 1.930 70.771 68.868 -0.045 0.000 1.368 53 T HN 0.604 nan 8.240 nan 0.000 0.509 54 A N 0.187 122.921 122.820 -0.142 0.000 2.340 54 A HA 0.726 5.046 4.320 0.001 0.000 0.268 54 A C 1.584 178.972 177.584 -0.327 0.000 1.100 54 A CA 0.032 51.926 52.037 -0.238 0.000 0.803 54 A CB -0.080 18.739 19.000 -0.302 0.000 1.043 54 A HN 1.124 nan 8.150 nan 0.000 0.488 55 A N 1.043 123.613 122.820 -0.417 0.000 1.902 55 A HA -0.168 4.152 4.320 0.001 0.000 0.217 55 A C 1.777 179.085 177.584 -0.460 0.000 1.181 55 A CA 1.802 53.505 52.037 -0.557 0.000 0.623 55 A CB -1.069 17.238 19.000 -1.155 0.000 0.818 55 A HN 1.102 nan 8.150 nan 0.000 0.443 56 H N -1.736 117.114 119.070 -0.367 0.000 2.561 56 H HA -0.036 4.521 4.556 0.001 0.000 0.278 56 H C 1.286 176.634 175.328 0.033 0.000 1.014 56 H CA 1.214 57.228 56.048 -0.056 0.000 1.211 56 H CB -0.834 28.977 29.762 0.081 0.000 1.365 56 H HN 0.401 nan 8.280 nan 0.000 0.594 57 c N 1.531 119.931 118.600 -0.334 0.000 2.573 57 c HA 0.105 4.676 4.570 0.001 0.000 0.273 57 c C 1.255 175.466 174.090 0.203 0.000 1.346 57 c CA -0.534 55.753 56.329 -0.071 0.000 1.702 57 c CB -1.577 40.859 42.510 -0.124 0.000 1.751 57 c HN 0.387 nan 8.230 nan 0.000 0.583 58 K N 1.352 121.833 120.400 0.136 0.000 2.485 58 K HA 0.292 4.613 4.320 0.001 0.000 0.277 58 K C -0.314 176.334 176.600 0.080 0.000 0.990 58 K CA 1.175 57.570 56.287 0.179 0.000 0.994 58 K CB 0.183 32.750 32.500 0.112 0.000 0.906 58 K HN 0.311 nan 8.250 nan 0.000 0.488 59 M N 2.326 121.880 119.600 -0.077 0.000 2.833 59 M HA 0.143 4.624 4.480 0.001 0.000 0.270 59 M C 0.426 176.455 176.300 -0.451 0.000 1.209 59 M CA -0.693 54.357 55.300 -0.418 0.000 0.826 59 M CB 1.888 33.986 32.600 -0.838 0.000 1.657 59 M HN 0.809 nan 8.290 nan 0.000 0.492 60 N N 0.578 119.033 118.700 -0.408 0.000 2.354 60 N HA -0.009 4.731 4.740 0.001 0.000 0.179 60 N C -0.311 175.019 175.510 -0.299 0.000 1.021 60 N CA 0.779 53.668 53.050 -0.268 0.000 0.887 60 N CB 0.671 39.037 38.487 -0.201 0.000 0.974 60 N HN 0.741 nan 8.380 nan 0.000 0.437 61 E N -1.576 118.301 120.200 -0.538 0.000 2.271 61 E HA 0.221 4.572 4.350 0.001 0.000 0.262 61 E C -1.671 174.549 176.600 -0.633 0.000 1.352 61 E CA -0.979 55.125 56.400 -0.493 0.000 0.906 61 E CB 0.461 30.094 29.700 -0.112 0.000 1.492 61 E HN 0.133 nan 8.360 nan 0.000 0.429 62 Y N -1.134 119.114 120.300 -0.087 0.000 1.706 62 Y HA 0.074 4.624 4.550 0.001 0.000 0.301 62 Y C -1.348 174.518 175.900 -0.057 0.000 1.135 62 Y CA -0.709 57.353 58.100 -0.064 0.000 1.938 62 Y CB 0.324 38.749 38.460 -0.058 0.000 1.173 62 Y HN 0.590 nan 8.280 nan 0.000 0.378 63 T N 3.373 117.985 114.554 0.098 0.000 2.756 63 T HA 0.549 4.900 4.350 0.001 0.000 0.290 63 T C -0.156 174.582 174.700 0.064 0.000 0.985 63 T CA -0.680 61.450 62.100 0.050 0.000 0.955 63 T CB 1.411 70.282 68.868 0.004 0.000 0.930 63 T HN 0.224 nan 8.240 nan 0.000 0.451 64 V N 5.108 125.052 119.914 0.050 0.000 2.383 64 V HA 0.255 4.376 4.120 0.001 0.000 0.275 64 V C 0.314 176.441 176.094 0.056 0.000 1.036 64 V CA -0.799 61.532 62.300 0.050 0.000 0.889 64 V CB 0.700 32.533 31.823 0.017 0.000 0.985 64 V HN 0.814 nan 8.190 nan 0.000 0.459 65 H N 6.715 125.761 119.070 -0.039 0.000 2.467 65 H HA 0.735 5.292 4.556 0.001 0.000 0.326 65 H C -1.511 173.806 175.328 -0.017 0.000 1.094 65 H CA -0.612 55.393 56.048 -0.071 0.000 1.253 65 H CB 1.662 31.315 29.762 -0.182 0.000 1.439 65 H HN 0.510 nan 8.280 nan 0.000 0.479 66 L N 2.573 123.444 121.223 -0.587 0.000 2.731 66 L HA 0.547 4.888 4.340 0.001 0.000 0.256 66 L C -0.685 175.968 176.870 -0.362 0.000 0.947 66 L CA -0.848 53.756 54.840 -0.393 0.000 0.914 66 L CB 1.220 43.218 42.059 -0.103 0.000 1.470 66 L HN 0.765 nan 8.230 nan 0.000 0.421 67 G N -0.565 108.095 108.800 -0.233 0.000 2.733 67 G HA2 0.756 4.717 3.960 0.001 0.000 0.289 67 G HA3 0.756 4.717 3.960 0.001 0.000 0.289 67 G C -0.879 173.987 174.900 -0.056 0.000 1.473 67 G CA 0.377 45.395 45.100 -0.136 0.000 1.123 67 G HN 0.973 nan 8.290 nan 0.000 0.544 68 S N 1.234 116.952 115.700 0.029 0.000 3.860 68 S HA 0.233 4.704 4.470 0.001 0.000 0.270 68 S C 0.204 174.981 174.600 0.296 0.000 1.162 68 S CA 0.953 59.264 58.200 0.184 0.000 1.725 68 S CB -0.546 62.802 63.200 0.247 0.000 1.541 68 S HN 0.775 nan 8.310 nan 0.000 0.281 69 D N 0.008 120.657 120.400 0.415 0.000 3.475 69 D HA -0.135 4.505 4.640 0.001 0.000 0.191 69 D C 0.224 176.812 176.300 0.480 0.000 1.523 69 D CA 2.532 56.743 54.000 0.351 0.000 2.228 69 D CB -1.376 39.516 40.800 0.153 0.000 1.310 69 D HN 0.578 nan 8.370 nan 0.000 0.413 70 T N 0.866 115.616 114.554 0.327 0.000 2.829 70 T HA 0.670 5.021 4.350 0.001 0.000 0.280 70 T C 0.173 174.867 174.700 -0.009 0.000 0.999 70 T CA -0.635 61.583 62.100 0.196 0.000 0.983 70 T CB 1.551 70.486 68.868 0.112 0.000 0.968 70 T HN 0.031 nan 8.240 nan 0.000 0.446 71 L N 3.029 124.089 121.223 -0.272 0.000 2.270 71 L HA 0.751 5.092 4.340 0.001 0.000 0.286 71 L C 0.793 177.530 176.870 -0.222 0.000 1.059 71 L CA -0.404 54.147 54.840 -0.482 0.000 0.839 71 L CB 0.151 41.747 42.059 -0.770 0.000 1.221 71 L HN 0.919 nan 8.230 nan 0.000 0.431 72 G N 2.063 110.784 108.800 -0.132 0.000 2.337 72 G HA2 0.242 4.203 3.960 0.001 0.000 0.310 72 G HA3 0.242 4.203 3.960 0.001 0.000 0.310 72 G C -2.273 172.622 174.900 -0.008 0.000 1.534 72 G CA -0.776 44.282 45.100 -0.070 0.000 0.982 72 G HN 0.575 nan 8.290 nan 0.000 0.672 73 D N -0.614 119.817 120.400 0.051 0.000 2.552 73 D HA 0.437 5.078 4.640 0.001 0.000 0.239 73 D C 1.173 177.492 176.300 0.031 0.000 1.139 73 D CA -0.851 53.169 54.000 0.032 0.000 0.914 73 D CB 1.775 42.599 40.800 0.041 0.000 1.461 73 D HN 0.527 nan 8.370 nan 0.000 0.462 74 R N -0.241 120.269 120.500 0.017 0.000 2.293 74 R HA -0.228 4.113 4.340 0.001 0.000 0.228 74 R C 1.143 177.449 176.300 0.010 0.000 1.105 74 R CA 2.855 58.961 56.100 0.010 0.000 0.860 74 R CB -0.893 29.411 30.300 0.007 0.000 0.923 74 R HN 0.693 nan 8.270 nan 0.000 0.414 75 R N 0.536 121.041 120.500 0.009 0.000 2.473 75 R HA 0.699 5.039 4.340 0.001 0.000 0.303 75 R C -0.540 175.755 176.300 -0.008 0.000 1.002 75 R CA 0.144 56.243 56.100 -0.002 0.000 0.884 75 R CB 1.290 31.587 30.300 -0.005 0.000 1.173 75 R HN 0.563 nan 8.270 nan 0.000 0.464 76 A N 1.067 123.869 122.820 -0.030 0.000 4.391 76 A HA 0.537 4.857 4.320 0.001 0.000 0.109 76 A C -1.422 176.095 177.584 -0.113 0.000 1.284 76 A CA -0.311 51.704 52.037 -0.037 0.000 2.301 76 A CB 0.254 19.233 19.000 -0.036 0.000 2.837 76 A HN 0.650 nan 8.150 nan 0.000 1.237 77 Q N 0.320 120.031 119.800 -0.147 0.000 2.312 77 Q HA 0.678 5.018 4.340 0.001 0.000 0.263 77 Q C -1.251 174.706 176.000 -0.071 0.000 0.995 77 Q CA -0.712 55.044 55.803 -0.079 0.000 0.853 77 Q CB 2.050 30.747 28.738 -0.068 0.000 1.300 77 Q HN 0.477 nan 8.270 nan 0.000 0.448 78 R N 1.538 122.021 120.500 -0.028 0.000 2.428 78 R HA 0.642 4.982 4.340 0.001 0.000 0.294 78 R C -0.573 175.716 176.300 -0.019 0.000 1.000 78 R CA -0.104 55.990 56.100 -0.010 0.000 0.960 78 R CB 0.975 31.275 30.300 0.001 0.000 1.076 78 R HN 0.528 nan 8.270 nan 0.000 0.475 79 I N 0.987 121.548 120.570 -0.015 0.000 2.656 79 I HA 0.304 4.475 4.170 0.001 0.000 0.292 79 I C -0.514 175.596 176.117 -0.012 0.000 1.144 79 I CA -0.923 60.364 61.300 -0.021 0.000 1.038 79 I CB 2.333 40.314 38.000 -0.032 0.000 1.244 79 I HN 0.416 nan 8.210 nan 0.000 0.420 80 K N 3.511 123.901 120.400 -0.017 0.000 2.118 80 K HA 0.703 5.023 4.320 0.001 0.000 0.264 80 K C 0.134 176.726 176.600 -0.012 0.000 1.000 80 K CA -0.027 56.256 56.287 -0.007 0.000 0.929 80 K CB 1.773 34.264 32.500 -0.016 0.000 1.021 80 K HN 0.782 nan 8.250 nan 0.000 0.463 81 A N 1.610 124.444 122.820 0.024 0.000 2.182 81 A HA 0.160 4.480 4.320 0.001 0.000 0.222 81 A C 0.884 178.470 177.584 0.003 0.000 1.904 81 A CA 1.140 53.188 52.037 0.017 0.000 0.808 81 A CB -0.305 18.762 19.000 0.112 0.000 1.404 81 A HN 0.886 nan 8.150 nan 0.000 0.587 82 S N -1.864 113.872 115.700 0.060 0.000 1.620 82 S HA -0.173 4.298 4.470 0.001 0.000 0.239 82 S C 0.424 175.001 174.600 -0.039 0.000 0.823 82 S CA 1.967 60.165 58.200 -0.004 0.000 1.359 82 S CB -1.063 62.118 63.200 -0.033 0.000 1.678 82 S HN 0.701 nan 8.310 nan 0.000 0.521 83 K N 1.815 122.161 120.400 -0.090 0.000 2.259 83 K HA 0.710 5.031 4.320 0.001 0.000 0.252 83 K C -0.864 175.525 176.600 -0.351 0.000 0.936 83 K CA 0.346 56.489 56.287 -0.239 0.000 0.810 83 K CB 1.965 34.349 32.500 -0.193 0.000 1.143 83 K HN 0.446 nan 8.250 nan 0.000 0.427 84 S N 1.763 117.072 115.700 -0.652 0.000 2.542 84 S HA 0.659 5.129 4.470 0.001 0.000 0.276 84 S C -1.559 172.601 174.600 -0.734 0.000 1.148 84 S CA -0.968 56.918 58.200 -0.523 0.000 0.886 84 S CB 0.332 63.454 63.200 -0.130 0.000 1.109 84 S HN 0.252 nan 8.310 nan 0.000 0.458 85 F N 0.984 121.005 119.950 0.118 0.000 2.499 85 F HA 0.615 5.143 4.527 0.001 0.000 0.333 85 F C 0.456 176.414 175.800 0.263 0.000 1.138 85 F CA -0.732 57.359 58.000 0.151 0.000 0.945 85 F CB 1.923 40.977 39.000 0.090 0.000 1.181 85 F HN 0.584 nan 8.300 nan 0.000 0.435 86 R N 1.607 122.334 120.500 0.378 0.000 2.349 86 R HA 0.193 4.533 4.340 0.001 0.000 0.299 86 R C 0.023 176.529 176.300 0.344 0.000 1.027 86 R CA -0.699 55.575 56.100 0.291 0.000 0.958 86 R CB 0.611 31.020 30.300 0.182 0.000 1.047 86 R HN 0.678 nan 8.270 nan 0.000 0.468 87 H N 5.592 124.678 119.070 0.028 0.000 3.157 87 H HA -0.015 4.541 4.556 0.001 0.000 0.299 87 H C -1.662 173.647 175.328 -0.031 0.000 0.961 87 H CA -0.846 55.014 56.048 -0.313 0.000 1.428 87 H CB 1.266 30.526 29.762 -0.837 0.000 1.459 87 H HN 0.464 nan 8.280 nan 0.000 0.566 88 P HA -0.132 nan 4.420 nan 0.000 0.217 88 P C 1.082 178.350 177.300 -0.053 0.000 1.148 88 P CA 1.887 64.901 63.100 -0.144 0.000 0.834 88 P CB 0.040 31.631 31.700 -0.182 0.000 0.783 89 G N -2.966 105.827 108.800 -0.013 0.000 3.284 89 G HA2 -0.056 3.905 3.960 0.001 0.000 0.236 89 G HA3 -0.056 3.905 3.960 0.001 0.000 0.236 89 G C -0.216 174.813 174.900 0.216 0.000 1.158 89 G CA -0.192 45.007 45.100 0.164 0.000 0.774 89 G HN 0.187 nan 8.290 nan 0.000 0.545 90 Y N 1.852 122.213 120.300 0.102 0.000 2.526 90 Y HA 0.382 4.932 4.550 0.001 0.000 0.330 90 Y C 1.226 177.127 175.900 0.002 0.000 1.156 90 Y CA -0.353 57.770 58.100 0.038 0.000 1.419 90 Y CB 1.225 39.695 38.460 0.018 0.000 1.250 90 Y HN 0.028 nan 8.280 nan 0.000 0.540 91 S N 3.266 118.571 115.700 -0.659 0.000 2.407 91 S HA 0.218 4.689 4.470 0.001 0.000 0.160 91 S C 0.830 174.806 174.600 -1.040 0.000 1.066 91 S CA 1.513 59.342 58.200 -0.619 0.000 1.501 91 S CB -0.024 62.997 63.200 -0.299 0.000 0.675 91 S HN 1.008 nan 8.310 nan 0.000 0.421 92 T N -1.373 112.668 114.554 -0.854 0.000 5.601 92 T HA -0.087 4.264 4.350 0.001 0.000 0.270 92 T C 1.234 175.745 174.700 -0.315 0.000 2.207 92 T CA 0.410 62.147 62.100 -0.606 0.000 3.784 92 T CB -1.502 67.143 68.868 -0.371 0.000 0.428 92 T HN 0.307 nan 8.240 nan 0.000 0.338 93 Q N 1.576 121.259 119.800 -0.195 0.000 1.965 93 Q HA 0.069 4.409 4.340 0.001 0.000 0.200 93 Q C 1.367 177.373 176.000 0.010 0.000 0.981 93 Q CA 1.991 57.755 55.803 -0.066 0.000 0.834 93 Q CB -0.752 27.951 28.738 -0.057 0.000 0.900 93 Q HN 0.806 nan 8.270 nan 0.000 0.426 94 T N -1.086 113.459 114.554 -0.014 0.000 2.874 94 T HA 0.233 4.584 4.350 0.001 0.000 0.281 94 T C 0.325 175.075 174.700 0.084 0.000 0.994 94 T CA -0.498 61.640 62.100 0.064 0.000 1.015 94 T CB 0.707 69.589 68.868 0.024 0.000 1.028 94 T HN 0.219 nan 8.240 nan 0.000 0.523 95 H N 0.222 119.283 119.070 -0.016 0.000 2.533 95 H HA 0.338 4.895 4.556 0.001 0.000 0.281 95 H C -0.142 175.261 175.328 0.126 0.000 1.238 95 H CA -0.519 55.582 56.048 0.087 0.000 1.024 95 H CB 0.065 29.868 29.762 0.068 0.000 1.604 95 H HN 0.321 nan 8.280 nan 0.000 0.531 96 V N 1.802 121.805 119.914 0.149 0.000 2.655 96 V HA -0.106 4.014 4.120 0.001 0.000 0.300 96 V C 0.894 177.101 176.094 0.189 0.000 1.044 96 V CA -0.406 61.974 62.300 0.134 0.000 1.095 96 V CB 0.264 32.136 31.823 0.081 0.000 0.952 96 V HN 0.768 nan 8.190 nan 0.000 0.485 97 N N 1.875 120.638 118.700 0.106 0.000 2.756 97 N HA -0.171 4.570 4.740 0.001 0.000 0.248 97 N C -0.090 175.320 175.510 -0.167 0.000 1.062 97 N CA 0.895 53.881 53.050 -0.108 0.000 0.696 97 N CB -0.820 37.668 38.487 0.001 0.000 0.946 97 N HN 1.000 nan 8.380 nan 0.000 0.548 98 D N 1.375 121.697 120.400 -0.129 0.000 2.558 98 D HA 0.362 5.002 4.640 0.001 0.000 0.221 98 D C 0.294 176.401 176.300 -0.322 0.000 1.143 98 D CA -0.186 53.705 54.000 -0.180 0.000 1.010 98 D CB -0.244 40.608 40.800 0.086 0.000 1.068 98 D HN 0.534 nan 8.370 nan 0.000 0.511 99 L N -0.449 120.518 121.223 -0.427 0.000 2.469 99 L HA 0.716 5.056 4.340 0.001 0.000 0.256 99 L C -1.435 175.334 176.870 -0.168 0.000 1.006 99 L CA -1.066 53.582 54.840 -0.320 0.000 0.832 99 L CB 2.310 44.121 42.059 -0.412 0.000 1.421 99 L HN 0.095 nan 8.230 nan 0.000 0.410 100 M N 2.698 122.303 119.600 0.009 0.000 2.465 100 M HA 0.550 5.031 4.480 0.001 0.000 0.284 100 M C -2.334 174.101 176.300 0.225 0.000 1.212 100 M CA -0.509 54.894 55.300 0.172 0.000 0.910 100 M CB 2.585 35.208 32.600 0.038 0.000 1.725 100 M HN 0.775 nan 8.290 nan 0.000 0.477 101 L N 3.734 125.161 121.223 0.340 0.000 2.309 101 L HA 0.693 5.034 4.340 0.001 0.000 0.282 101 L C -1.020 176.042 176.870 0.320 0.000 1.036 101 L CA -0.892 54.145 54.840 0.328 0.000 0.806 101 L CB 2.022 44.244 42.059 0.272 0.000 1.220 101 L HN 0.486 nan 8.230 nan 0.000 0.429 102 V N 3.422 123.475 119.914 0.232 0.000 2.376 102 V HA 0.245 4.366 4.120 0.001 0.000 0.287 102 V C 0.058 176.095 176.094 -0.096 0.000 1.015 102 V CA -0.858 61.413 62.300 -0.049 0.000 0.834 102 V CB 1.385 33.010 31.823 -0.331 0.000 1.001 102 V HN 0.596 nan 8.190 nan 0.000 0.428 103 K N 5.073 125.280 120.400 -0.321 0.000 2.349 103 K HA 0.426 4.747 4.320 0.001 0.000 0.288 103 K C -0.500 175.831 176.600 -0.448 0.000 1.058 103 K CA -0.370 55.428 56.287 -0.815 0.000 0.953 103 K CB 0.491 32.530 32.500 -0.768 0.000 0.997 103 K HN 0.578 nan 8.250 nan 0.000 0.477 104 L N 4.350 125.316 121.223 -0.428 0.000 2.397 104 L HA 0.048 4.389 4.340 0.001 0.000 0.271 104 L C 1.438 178.187 176.870 -0.201 0.000 1.148 104 L CA -0.717 53.981 54.840 -0.236 0.000 0.825 104 L CB 0.633 42.587 42.059 -0.175 0.000 1.117 104 L HN 0.729 nan 8.230 nan 0.000 0.456 105 N N 0.525 119.150 118.700 -0.125 0.000 2.084 105 N HA -0.100 4.641 4.740 0.001 0.000 0.190 105 N C 0.517 175.977 175.510 -0.084 0.000 1.030 105 N CA 1.093 54.087 53.050 -0.094 0.000 0.849 105 N CB -0.005 38.446 38.487 -0.060 0.000 1.012 105 N HN 0.736 nan 8.380 nan 0.000 0.423 106 S N -0.735 114.921 115.700 -0.073 0.000 2.648 106 S HA 0.397 4.868 4.470 0.001 0.000 0.305 106 S C -0.205 174.358 174.600 -0.063 0.000 1.094 106 S CA -0.958 57.208 58.200 -0.058 0.000 0.983 106 S CB 2.338 65.514 63.200 -0.040 0.000 1.101 106 S HN 0.072 nan 8.310 nan 0.000 0.514 107 Q N 0.166 119.938 119.800 -0.047 0.000 2.454 107 Q HA 0.489 4.829 4.340 0.001 0.000 0.247 107 Q C -0.197 175.787 176.000 -0.027 0.000 1.028 107 Q CA -0.188 55.593 55.803 -0.037 0.000 0.910 107 Q CB 0.756 29.483 28.738 -0.018 0.000 1.276 107 Q HN 0.888 nan 8.270 nan 0.000 0.489 108 A N 2.097 124.907 122.820 -0.016 0.000 2.292 108 A HA 0.396 4.717 4.320 0.001 0.000 0.319 108 A C -0.544 177.040 177.584 0.000 0.000 1.206 108 A CA -0.532 51.499 52.037 -0.010 0.000 0.835 108 A CB 0.754 19.753 19.000 -0.001 0.000 1.164 108 A HN 0.619 nan 8.150 nan 0.000 0.505 109 R N 2.604 123.101 120.500 -0.005 0.000 2.345 109 R HA 0.297 4.637 4.340 0.001 0.000 0.331 109 R C -0.449 175.854 176.300 0.005 0.000 1.067 109 R CA 0.037 56.137 56.100 -0.001 0.000 0.962 109 R CB -0.743 29.553 30.300 -0.007 0.000 0.987 109 R HN 0.688 nan 8.270 nan 0.000 0.451 110 L N 3.584 124.816 121.223 0.015 0.000 2.456 110 L HA 0.189 4.530 4.340 0.001 0.000 0.272 110 L C 0.718 177.597 176.870 0.015 0.000 1.189 110 L CA 0.271 55.125 54.840 0.022 0.000 0.846 110 L CB 0.629 42.708 42.059 0.033 0.000 1.111 110 L HN 0.887 nan 8.230 nan 0.000 0.475 111 S N -0.428 115.281 115.700 0.014 0.000 2.929 111 S HA 0.255 4.725 4.470 0.001 0.000 0.311 111 S C 0.542 175.148 174.600 0.010 0.000 1.213 111 S CA 0.000 58.205 58.200 0.009 0.000 0.908 111 S CB 1.137 64.337 63.200 0.000 0.000 1.287 111 S HN 0.559 nan 8.310 nan 0.000 0.594 112 S N -0.124 115.579 115.700 0.003 0.000 2.522 112 S HA 0.148 4.619 4.470 0.001 0.000 0.227 112 S C 1.212 175.805 174.600 -0.012 0.000 0.986 112 S CA 0.269 58.469 58.200 0.000 0.000 0.929 112 S CB -0.448 62.752 63.200 -0.000 0.000 0.769 112 S HN 0.518 nan 8.310 nan 0.000 0.529 113 M N 1.346 120.937 119.600 -0.014 0.000 2.382 113 M HA 0.386 4.867 4.480 0.001 0.000 0.247 113 M C -0.482 175.802 176.300 -0.027 0.000 1.104 113 M CA 0.252 55.537 55.300 -0.026 0.000 1.030 113 M CB 0.755 33.344 32.600 -0.019 0.000 1.424 113 M HN 0.093 nan 8.290 nan 0.000 0.486 114 V N 0.769 120.679 119.914 -0.007 0.000 2.525 114 V HA 0.459 4.580 4.120 0.001 0.000 0.299 114 V C -0.515 175.608 176.094 0.047 0.000 1.034 114 V CA -0.834 61.474 62.300 0.013 0.000 0.863 114 V CB 2.372 34.199 31.823 0.007 0.000 0.999 114 V HN 0.155 nan 8.190 nan 0.000 0.423 115 K N 2.599 123.055 120.400 0.093 0.000 2.532 115 K HA 0.591 4.912 4.320 0.001 0.000 0.265 115 K C -1.042 175.684 176.600 0.210 0.000 0.948 115 K CA -1.098 55.277 56.287 0.146 0.000 0.842 115 K CB 2.877 35.482 32.500 0.175 0.000 1.392 115 K HN 0.484 nan 8.250 nan 0.000 0.436 116 K N 1.156 121.656 120.400 0.167 0.000 2.382 116 K HA 0.121 4.442 4.320 0.001 0.000 0.275 116 K C -0.181 176.508 176.600 0.150 0.000 1.009 116 K CA -0.391 55.984 56.287 0.148 0.000 0.970 116 K CB 0.567 33.121 32.500 0.090 0.000 0.934 116 K HN 0.326 nan 8.250 nan 0.000 0.479 117 V N 0.837 120.796 119.914 0.076 0.000 2.881 117 V HA 0.249 4.369 4.120 0.001 0.000 0.303 117 V C 0.386 176.389 176.094 -0.152 0.000 1.070 117 V CA -0.710 61.496 62.300 -0.157 0.000 1.074 117 V CB 0.952 32.626 31.823 -0.250 0.000 1.012 117 V HN 0.669 nan 8.190 nan 0.000 0.482 118 R N 2.388 122.734 120.500 -0.256 0.000 2.196 118 R HA 0.477 4.818 4.340 0.001 0.000 0.340 118 R C -0.632 175.574 176.300 -0.157 0.000 1.043 118 R CA -0.491 55.509 56.100 -0.166 0.000 0.883 118 R CB 0.323 30.523 30.300 -0.166 0.000 1.078 118 R HN 0.780 nan 8.270 nan 0.000 0.462 119 L N 6.628 127.795 121.223 -0.093 0.000 2.439 119 L HA 0.274 4.615 4.340 0.001 0.000 0.269 119 L C -1.582 175.254 176.870 -0.057 0.000 1.179 119 L CA -1.698 53.103 54.840 -0.064 0.000 0.828 119 L CB 0.528 42.569 42.059 -0.030 0.000 1.106 119 L HN 0.499 nan 8.230 nan 0.000 0.467 120 P HA 0.132 nan 4.420 nan 0.000 0.277 120 P C -0.301 176.986 177.300 -0.022 0.000 1.240 120 P CA -0.419 62.659 63.100 -0.037 0.000 0.798 120 P CB 1.742 33.425 31.700 -0.028 0.000 0.979 121 S N 0.088 115.773 115.700 -0.024 0.000 2.497 121 S HA 0.108 4.579 4.470 0.001 0.000 0.221 121 S C 0.775 175.366 174.600 -0.016 0.000 1.037 121 S CA 0.348 58.538 58.200 -0.018 0.000 0.920 121 S CB -0.068 63.120 63.200 -0.020 0.000 0.800 121 S HN 0.353 nan 8.310 nan 0.000 0.505 122 R N 0.462 120.951 120.500 -0.018 0.000 2.686 122 R HA 0.449 4.789 4.340 0.001 0.000 0.286 122 R C -1.637 174.653 176.300 -0.016 0.000 0.969 122 R CA -0.789 55.301 56.100 -0.017 0.000 0.898 122 R CB 0.555 30.844 30.300 -0.018 0.000 1.183 122 R HN 0.068 nan 8.270 nan 0.000 0.456 123 c N 3.976 122.567 118.600 -0.014 0.000 2.520 123 c HA 0.221 4.791 4.570 0.001 0.000 0.369 123 c C 0.051 174.132 174.090 -0.014 0.000 1.244 123 c CA -0.401 55.922 56.329 -0.011 0.000 1.677 123 c CB -0.919 41.586 42.510 -0.008 0.000 2.324 123 c HN 0.692 nan 8.230 nan 0.000 0.557 124 E N 5.783 125.971 120.200 -0.019 0.000 2.608 124 E HA 0.054 4.405 4.350 0.001 0.000 0.259 124 E C -1.698 174.893 176.600 -0.016 0.000 0.951 124 E CA -0.474 55.913 56.400 -0.022 0.000 0.945 124 E CB 0.460 30.140 29.700 -0.032 0.000 0.916 124 E HN 0.478 nan 8.360 nan 0.000 0.477 125 P HA 0.258 nan 4.420 nan 0.000 0.276 125 P C -2.600 174.696 177.300 -0.008 0.000 1.244 125 P CA -1.680 61.415 63.100 -0.008 0.000 0.801 125 P CB 0.118 31.814 31.700 -0.008 0.000 1.006 126 P HA 0.071 nan 4.420 nan 0.000 0.265 126 P C 1.049 178.348 177.300 -0.002 0.000 1.187 126 P CA 1.439 64.539 63.100 0.001 0.000 0.766 126 P CB -0.156 31.548 31.700 0.006 0.000 0.820 127 G N 1.046 109.844 108.800 -0.003 0.000 2.254 127 G HA2 -0.232 3.729 3.960 0.001 0.000 0.225 127 G HA3 -0.232 3.729 3.960 0.001 0.000 0.225 127 G C 0.466 175.361 174.900 -0.007 0.000 1.003 127 G CA 0.196 45.294 45.100 -0.003 0.000 0.622 127 G HN 0.838 nan 8.290 nan 0.000 0.507 128 T N 1.725 116.271 114.554 -0.013 0.000 2.916 128 T HA 0.481 4.832 4.350 0.001 0.000 0.303 128 T C 0.799 175.487 174.700 -0.020 0.000 1.025 128 T CA 1.150 63.240 62.100 -0.016 0.000 1.142 128 T CB 0.529 69.385 68.868 -0.021 0.000 0.947 128 T HN 0.384 nan 8.240 nan 0.000 0.544 129 T N 4.735 119.280 114.554 -0.014 0.000 2.918 129 T HA 0.429 4.779 4.350 0.001 0.000 0.302 129 T C -0.055 174.633 174.700 -0.018 0.000 1.045 129 T CA -0.455 61.638 62.100 -0.011 0.000 1.114 129 T CB 0.268 69.135 68.868 -0.002 0.000 0.965 129 T HN 0.869 nan 8.240 nan 0.000 0.540 130 c N 1.678 120.266 118.600 -0.019 0.000 3.239 130 c HA 0.660 5.231 4.570 0.001 0.000 0.317 130 c C -0.546 173.542 174.090 -0.004 0.000 1.310 130 c CA -0.519 55.792 56.329 -0.030 0.000 1.371 130 c CB 2.007 44.471 42.510 -0.077 0.000 1.714 130 c HN 0.915 nan 8.230 nan 0.000 0.473 131 T N 2.232 116.798 114.554 0.020 0.000 2.809 131 T HA 0.538 4.889 4.350 0.001 0.000 0.284 131 T C -0.755 173.998 174.700 0.090 0.000 0.992 131 T CA -0.242 61.902 62.100 0.072 0.000 0.957 131 T CB 1.425 70.374 68.868 0.136 0.000 0.942 131 T HN 0.645 nan 8.240 nan 0.000 0.439 132 V N 3.771 123.736 119.914 0.084 0.000 2.630 132 V HA 0.907 5.027 4.120 0.001 0.000 0.305 132 V C -0.542 175.598 176.094 0.077 0.000 1.046 132 V CA -0.278 62.090 62.300 0.113 0.000 0.934 132 V CB 1.810 33.733 31.823 0.166 0.000 1.003 132 V HN 1.088 nan 8.190 nan 0.000 0.451 133 S N 3.740 119.471 115.700 0.053 0.000 2.556 133 S HA 1.022 5.492 4.470 0.001 0.000 0.271 133 S C -0.418 174.089 174.600 -0.154 0.000 1.135 133 S CA -0.093 58.041 58.200 -0.111 0.000 0.858 133 S CB 1.759 64.809 63.200 -0.250 0.000 1.114 133 S HN 1.938 nan 8.310 nan 0.000 0.468 134 G N -0.031 108.577 108.800 -0.320 0.000 2.315 134 G HA2 0.384 4.345 3.960 0.001 0.000 0.294 134 G HA3 0.384 4.345 3.960 0.001 0.000 0.294 134 G C -1.485 173.204 174.900 -0.352 0.000 1.300 134 G CA -0.727 44.182 45.100 -0.317 0.000 0.843 134 G HN 0.642 nan 8.290 nan 0.000 0.527 135 W N 1.207 122.539 121.300 0.054 0.000 2.926 135 W HA 0.411 5.071 4.660 0.000 0.000 0.419 135 W C 1.040 177.657 176.519 0.163 0.000 0.993 135 W CA -0.171 57.216 57.345 0.069 0.000 2.025 135 W CB 0.845 30.314 29.460 0.015 0.000 1.152 135 W HN 0.807 nan 8.180 nan 0.000 0.659 136 G N 0.762 109.754 108.800 0.320 0.000 2.651 136 G HA2 0.139 4.100 3.960 0.001 0.000 0.260 136 G HA3 0.139 4.100 3.960 0.001 0.000 0.260 136 G C 0.215 175.317 174.900 0.337 0.000 1.216 136 G CA -0.120 45.213 45.100 0.389 0.000 0.913 136 G HN -0.116 nan 8.290 nan 0.000 0.535 137 T N -1.716 112.953 114.554 0.191 0.000 2.934 137 T HA 0.153 4.504 4.350 0.001 0.000 0.321 137 T C 1.728 176.400 174.700 -0.047 0.000 1.080 137 T CA 1.041 63.022 62.100 -0.199 0.000 1.132 137 T CB 0.279 68.908 68.868 -0.399 0.000 1.039 137 T HN 0.776 nan 8.240 nan 0.000 0.543 138 T N 0.191 114.701 114.554 -0.074 0.000 3.054 138 T HA 0.304 4.654 4.350 0.001 0.000 0.255 138 T C 0.430 175.107 174.700 -0.039 0.000 1.035 138 T CA 0.033 62.116 62.100 -0.028 0.000 0.941 138 T CB -0.045 68.816 68.868 -0.012 0.000 1.026 138 T HN 0.737 nan 8.240 nan 0.000 0.533 139 T N -0.415 114.099 114.554 -0.068 0.000 2.903 139 T HA 0.727 5.078 4.350 0.001 0.000 0.299 139 T C -1.073 173.596 174.700 -0.052 0.000 1.093 139 T CA -0.824 61.243 62.100 -0.055 0.000 1.002 139 T CB 2.115 70.947 68.868 -0.059 0.000 1.127 139 T HN 0.051 nan 8.240 nan 0.000 0.488 140 S N 0.935 116.613 115.700 -0.037 0.000 2.543 140 S HA 0.581 5.051 4.470 0.001 0.000 0.271 140 S C -2.142 172.416 174.600 -0.071 0.000 1.148 140 S CA -1.169 57.016 58.200 -0.025 0.000 0.914 140 S CB 1.688 64.889 63.200 0.002 0.000 1.096 140 S HN 0.642 nan 8.310 nan 0.000 0.471 141 P HA 0.152 nan 4.420 nan 0.000 0.241 141 P C -0.270 177.057 177.300 0.045 0.000 1.191 141 P CA 0.178 63.251 63.100 -0.045 0.000 0.771 141 P CB -0.117 31.476 31.700 -0.178 0.000 0.929 142 D N 1.062 121.454 120.400 -0.012 0.000 2.338 142 D HA 0.064 4.704 4.640 0.001 0.000 0.255 142 D C -0.240 176.017 176.300 -0.071 0.000 1.237 142 D CA -0.234 53.752 54.000 -0.024 0.000 0.883 142 D CB 0.713 41.494 40.800 -0.031 0.000 1.087 142 D HN -0.171 nan 8.370 nan 0.000 0.485 143 V N 4.206 124.061 119.914 -0.099 0.000 2.585 143 V HA 0.377 4.497 4.120 0.001 0.000 0.296 143 V C -0.483 175.435 176.094 -0.294 0.000 1.035 143 V CA 0.414 62.553 62.300 -0.268 0.000 1.084 143 V CB 0.680 32.348 31.823 -0.258 0.000 0.953 143 V HN 0.695 nan 8.190 nan 0.000 0.483 144 T N 5.846 120.140 114.554 -0.434 0.000 3.355 144 T HA 0.417 4.768 4.350 0.001 0.000 0.324 144 T C -0.902 173.613 174.700 -0.307 0.000 0.932 144 T CA -0.147 61.787 62.100 -0.278 0.000 1.032 144 T CB 0.269 69.066 68.868 -0.118 0.000 1.027 144 T HN 0.445 nan 8.240 nan 0.000 0.456 145 F N 4.479 124.457 119.950 0.046 0.000 2.411 145 F HA 0.459 4.987 4.527 0.001 0.000 0.355 145 F C -1.362 174.478 175.800 0.066 0.000 1.117 145 F CA -1.766 56.270 58.000 0.060 0.000 1.139 145 F CB 1.014 40.045 39.000 0.051 0.000 1.120 145 F HN 0.334 nan 8.300 nan 0.000 0.493 146 P HA 0.213 nan 4.420 nan 0.000 0.276 146 P C -0.249 177.196 177.300 0.242 0.000 1.244 146 P CA -0.416 62.811 63.100 0.212 0.000 0.801 146 P CB 1.595 33.405 31.700 0.183 0.000 1.006 147 S N -0.784 115.021 115.700 0.176 0.000 2.439 147 S HA 0.032 4.503 4.470 0.001 0.000 0.224 147 S C 0.383 175.138 174.600 0.258 0.000 1.029 147 S CA 0.470 58.756 58.200 0.143 0.000 0.946 147 S CB -0.158 63.085 63.200 0.072 0.000 0.797 147 S HN 0.546 nan 8.310 nan 0.000 0.504 148 D N 1.581 122.130 120.400 0.247 0.000 2.255 148 D HA 0.313 4.954 4.640 0.001 0.000 0.249 148 D C -0.302 176.107 176.300 0.183 0.000 1.078 148 D CA -0.504 53.640 54.000 0.240 0.000 0.896 148 D CB 0.834 41.698 40.800 0.107 0.000 1.194 148 D HN 0.016 nan 8.370 nan 0.000 0.429 149 L N 2.027 123.263 121.223 0.021 0.000 2.490 149 L HA 0.127 4.468 4.340 0.001 0.000 0.274 149 L C -0.377 176.264 176.870 -0.381 0.000 1.201 149 L CA 0.429 54.898 54.840 -0.619 0.000 0.869 149 L CB 0.282 41.938 42.059 -0.670 0.000 1.123 149 L HN 0.323 nan 8.230 nan 0.000 0.484 150 M N 4.368 123.721 119.600 -0.411 0.000 2.664 150 M HA 0.523 5.003 4.480 0.001 0.000 0.314 150 M C -1.290 174.868 176.300 -0.237 0.000 1.200 150 M CA -0.023 55.143 55.300 -0.223 0.000 0.916 150 M CB 1.758 34.289 32.600 -0.115 0.000 1.717 150 M HN 0.669 nan 8.290 nan 0.000 0.470 151 c N 1.588 120.102 118.600 -0.144 0.000 2.782 151 c HA 0.908 5.478 4.570 0.001 0.000 0.328 151 c C -1.309 172.760 174.090 -0.034 0.000 1.145 151 c CA -0.733 55.529 56.329 -0.111 0.000 1.358 151 c CB 1.565 44.003 42.510 -0.120 0.000 1.841 151 c HN 0.724 nan 8.230 nan 0.000 0.477 152 V N 3.571 123.485 119.914 -0.000 0.000 3.087 152 V HA 0.580 4.701 4.120 0.001 0.000 0.306 152 V C -1.503 174.613 176.094 0.036 0.000 1.187 152 V CA -0.315 61.997 62.300 0.020 0.000 0.999 152 V CB 2.542 34.380 31.823 0.025 0.000 1.049 152 V HN 0.911 nan 8.190 nan 0.000 0.431 153 D N 2.105 122.524 120.400 0.032 0.000 2.181 153 D HA 0.756 5.397 4.640 0.001 0.000 0.248 153 D C -0.945 175.371 176.300 0.026 0.000 1.020 153 D CA 0.170 54.188 54.000 0.030 0.000 0.891 153 D CB 2.035 42.850 40.800 0.025 0.000 1.187 153 D HN 0.373 nan 8.370 nan 0.000 0.443 154 V N 1.994 121.918 119.914 0.016 0.000 3.000 154 V HA 0.260 4.380 4.120 0.001 0.000 0.300 154 V C -1.149 174.942 176.094 -0.006 0.000 1.251 154 V CA -0.859 61.449 62.300 0.015 0.000 0.972 154 V CB 2.567 34.406 31.823 0.027 0.000 1.065 154 V HN 0.343 nan 8.190 nan 0.000 0.431 155 K N 4.070 124.471 120.400 0.002 0.000 2.138 155 K HA 0.595 4.916 4.320 0.001 0.000 0.263 155 K C -0.681 175.913 176.600 -0.010 0.000 0.965 155 K CA -0.558 55.726 56.287 -0.006 0.000 0.868 155 K CB 2.088 34.590 32.500 0.003 0.000 1.083 155 K HN 0.535 nan 8.250 nan 0.000 0.443 156 L N 3.507 124.716 121.223 -0.023 0.000 2.453 156 L HA 0.217 4.557 4.340 0.001 0.000 0.272 156 L C 0.306 177.181 176.870 0.008 0.000 1.182 156 L CA 0.065 54.894 54.840 -0.019 0.000 0.858 156 L CB 0.133 42.175 42.059 -0.029 0.000 1.120 156 L HN 0.371 nan 8.230 nan 0.000 0.474 157 I N 2.144 122.731 120.570 0.028 0.000 2.406 157 I HA 0.178 4.348 4.170 0.001 0.000 0.290 157 I C 0.413 176.555 176.117 0.041 0.000 0.999 157 I CA -0.573 60.749 61.300 0.038 0.000 1.124 157 I CB 1.966 40.001 38.000 0.057 0.000 1.289 157 I HN 0.632 nan 8.210 nan 0.000 0.441 158 S N 5.557 121.275 115.700 0.030 0.000 2.558 158 S HA 0.104 4.574 4.470 0.001 0.000 0.291 158 S C -1.810 172.814 174.600 0.041 0.000 1.306 158 S CA -0.714 57.503 58.200 0.029 0.000 1.056 158 S CB 0.533 63.745 63.200 0.020 0.000 0.836 158 S HN 0.435 nan 8.310 nan 0.000 0.504 159 P HA -0.182 nan 4.420 nan 0.000 0.216 159 P C 1.700 179.028 177.300 0.046 0.000 1.154 159 P CA 1.280 64.410 63.100 0.049 0.000 0.865 159 P CB 0.002 31.725 31.700 0.038 0.000 0.789 160 Q N -0.773 119.046 119.800 0.032 0.000 2.170 160 Q HA -0.182 4.158 4.340 0.001 0.000 0.203 160 Q C 1.388 177.402 176.000 0.024 0.000 0.976 160 Q CA 1.493 57.311 55.803 0.026 0.000 0.858 160 Q CB -0.327 28.422 28.738 0.018 0.000 0.907 160 Q HN 0.258 nan 8.270 nan 0.000 0.433 161 D N -0.574 119.841 120.400 0.025 0.000 2.120 161 D HA -0.111 4.530 4.640 0.001 0.000 0.202 161 D C 1.886 178.201 176.300 0.025 0.000 0.972 161 D CA 0.650 54.661 54.000 0.019 0.000 0.837 161 D CB -0.631 40.179 40.800 0.017 0.000 0.989 161 D HN 0.229 nan 8.370 nan 0.000 0.469 162 c N 0.484 119.117 118.600 0.055 0.000 2.429 162 c HA -0.143 4.427 4.570 0.001 0.000 0.277 162 c C 2.826 176.980 174.090 0.107 0.000 1.262 162 c CA 1.671 58.058 56.329 0.097 0.000 1.733 162 c CB -1.062 41.538 42.510 0.149 0.000 2.010 162 c HN 0.305 nan 8.230 nan 0.000 0.483 163 T N 0.040 114.646 114.554 0.088 0.000 2.778 163 T HA -0.159 4.192 4.350 0.001 0.000 0.269 163 T C 1.803 176.537 174.700 0.056 0.000 1.050 163 T CA 1.431 63.582 62.100 0.085 0.000 1.137 163 T CB -0.385 68.518 68.868 0.059 0.000 0.860 163 T HN 0.538 nan 8.240 nan 0.000 0.468 164 K N 0.870 121.281 120.400 0.018 0.000 2.281 164 K HA -0.038 4.282 4.320 0.001 0.000 0.203 164 K C 2.057 178.622 176.600 -0.058 0.000 1.046 164 K CA 0.729 57.007 56.287 -0.015 0.000 0.938 164 K CB -0.525 31.958 32.500 -0.028 0.000 0.737 164 K HN 0.375 nan 8.250 nan 0.000 0.458 165 V N -1.064 118.788 119.914 -0.103 0.000 2.407 165 V HA -0.121 4.000 4.120 0.001 0.000 0.245 165 V C 0.875 176.862 176.094 -0.179 0.000 1.041 165 V CA 1.295 63.396 62.300 -0.332 0.000 1.040 165 V CB -0.371 31.001 31.823 -0.752 0.000 0.671 165 V HN 0.218 nan 8.190 nan 0.000 0.455 166 Y N -2.037 118.266 120.300 0.006 0.000 3.308 166 Y HA 0.089 4.640 4.550 0.001 0.000 0.355 166 Y C 1.426 177.331 175.900 0.008 0.000 0.970 166 Y CA -1.135 56.969 58.100 0.005 0.000 1.078 166 Y CB -0.818 37.647 38.460 0.008 0.000 1.345 166 Y HN 0.133 nan 8.280 nan 0.000 0.494 167 K N 0.586 121.076 120.400 0.150 0.000 2.050 167 K HA -0.293 4.028 4.320 0.001 0.000 0.233 167 K C 1.067 177.713 176.600 0.076 0.000 0.929 167 K CA 2.132 58.472 56.287 0.089 0.000 1.037 167 K CB -0.553 31.980 32.500 0.056 0.000 0.663 167 K HN 0.039 nan 8.250 nan 0.000 0.589 168 D N 0.868 121.303 120.400 0.057 0.000 2.230 168 D HA -0.203 4.438 4.640 0.001 0.000 0.189 168 D C 2.040 178.363 176.300 0.039 0.000 1.006 168 D CA 1.680 55.705 54.000 0.042 0.000 0.853 168 D CB -0.577 40.244 40.800 0.035 0.000 0.959 168 D HN 0.225 nan 8.370 nan 0.000 0.449 169 L N 0.055 121.301 121.223 0.038 0.000 2.197 169 L HA -0.151 4.190 4.340 0.001 0.000 0.215 169 L C 1.135 178.005 176.870 -0.000 0.000 1.095 169 L CA 0.440 55.283 54.840 0.006 0.000 0.764 169 L CB -0.516 41.520 42.059 -0.038 0.000 0.897 169 L HN 0.030 nan 8.230 nan 0.000 0.436 170 L N 0.277 121.511 121.223 0.019 0.000 2.397 170 L HA 0.159 4.500 4.340 0.001 0.000 0.271 170 L C 0.319 177.209 176.870 0.033 0.000 1.148 170 L CA -0.028 54.826 54.840 0.024 0.000 0.825 170 L CB 0.490 42.581 42.059 0.054 0.000 1.117 170 L HN 0.078 nan 8.230 nan 0.000 0.456 171 E N 1.065 121.288 120.200 0.038 0.000 2.339 171 E HA 0.164 4.515 4.350 0.001 0.000 0.262 171 E C 0.169 176.794 176.600 0.042 0.000 0.934 171 E CA -0.642 55.782 56.400 0.040 0.000 0.802 171 E CB 1.160 30.888 29.700 0.048 0.000 1.275 171 E HN 0.546 nan 8.360 nan 0.000 0.427 172 N N -0.679 118.038 118.700 0.028 0.000 2.520 172 N HA -0.148 4.593 4.740 0.001 0.000 0.185 172 N C 0.911 176.433 175.510 0.021 0.000 1.068 172 N CA 0.937 53.998 53.050 0.018 0.000 0.911 172 N CB -0.184 38.303 38.487 -0.001 0.000 0.961 172 N HN 0.237 nan 8.380 nan 0.000 0.446 173 S N -1.700 114.026 115.700 0.043 0.000 2.557 173 S HA 0.323 4.794 4.470 0.001 0.000 0.223 173 S C 0.400 175.097 174.600 0.162 0.000 0.969 173 S CA -0.671 57.584 58.200 0.091 0.000 0.927 173 S CB -0.176 63.090 63.200 0.110 0.000 0.806 173 S HN 0.121 nan 8.310 nan 0.000 0.489 174 M N 1.538 121.204 119.600 0.110 0.000 2.478 174 M HA 0.585 5.065 4.480 0.001 0.000 0.327 174 M C -1.134 175.232 176.300 0.110 0.000 1.187 174 M CA -0.864 54.501 55.300 0.108 0.000 1.022 174 M CB 1.794 34.435 32.600 0.069 0.000 1.629 174 M HN 0.203 nan 8.290 nan 0.000 0.461 175 L N 1.626 122.938 121.223 0.147 0.000 2.386 175 L HA 0.607 4.948 4.340 0.001 0.000 0.271 175 L C -1.559 175.446 176.870 0.225 0.000 0.993 175 L CA -0.186 54.744 54.840 0.150 0.000 0.819 175 L CB 1.800 43.937 42.059 0.130 0.000 1.294 175 L HN 0.795 nan 8.230 nan 0.000 0.414 176 c N 3.564 122.272 118.600 0.179 0.000 2.411 176 c HA 0.982 5.552 4.570 0.001 0.000 0.330 176 c C 0.094 174.290 174.090 0.176 0.000 1.224 176 c CA -0.543 55.924 56.329 0.231 0.000 1.770 176 c CB 0.607 43.232 42.510 0.191 0.000 2.297 176 c HN 0.984 nan 8.230 nan 0.000 0.507 177 A N 1.999 124.967 122.820 0.247 0.000 2.520 177 A HA 1.017 5.337 4.320 0.001 0.000 0.298 177 A C -0.358 177.326 177.584 0.167 0.000 1.051 177 A CA 0.270 52.380 52.037 0.121 0.000 0.690 177 A CB 1.510 20.450 19.000 -0.100 0.000 1.281 177 A HN 1.719 nan 8.150 nan 0.000 0.402 178 G N -0.332 108.524 108.800 0.093 0.000 2.321 178 G HA2 0.527 4.488 3.960 0.001 0.000 0.296 178 G HA3 0.527 4.488 3.960 0.001 0.000 0.296 178 G C -1.970 172.959 174.900 0.048 0.000 1.287 178 G CA -0.415 44.736 45.100 0.085 0.000 0.846 178 G HN 0.899 nan 8.290 nan 0.000 0.508 179 I N 1.518 122.112 120.570 0.040 0.000 2.582 179 I HA 0.436 4.607 4.170 0.001 0.000 0.292 179 I C -1.387 174.740 176.117 0.017 0.000 1.066 179 I CA -1.918 59.397 61.300 0.025 0.000 1.053 179 I CB 2.889 40.902 38.000 0.021 0.000 1.241 179 I HN 0.393 nan 8.210 nan 0.000 0.421 180 P HA -0.327 nan 4.420 nan 0.000 0.241 180 P C 0.203 177.502 177.300 -0.001 0.000 0.753 180 P CA 2.155 65.257 63.100 0.004 0.000 1.066 180 P CB 0.086 31.787 31.700 0.002 0.000 0.755 181 D N -6.036 114.362 120.400 -0.003 0.000 1.702 181 D HA -0.110 4.531 4.640 0.001 0.000 0.239 181 D C 0.545 176.846 176.300 0.001 0.000 0.991 181 D CA 1.280 55.278 54.000 -0.002 0.000 1.282 181 D CB -1.501 39.299 40.800 -0.001 0.000 1.442 181 D HN 0.271 nan 8.370 nan 0.000 0.729 182 S N -1.072 114.632 115.700 0.007 0.000 3.598 182 S HA -0.204 4.267 4.470 0.001 0.000 0.633 182 S C -0.709 173.898 174.600 0.012 0.000 2.409 182 S CA 1.146 59.353 58.200 0.012 0.000 2.818 182 S CB -0.437 62.768 63.200 0.009 0.000 0.322 182 S HN 0.561 nan 8.310 nan 0.000 1.609 183 K N 1.615 122.022 120.400 0.011 0.000 3.098 183 K HA 0.417 4.737 4.320 0.001 0.000 0.170 183 K C -1.205 175.404 176.600 0.015 0.000 1.106 183 K CA -0.293 56.001 56.287 0.012 0.000 0.864 183 K CB -0.004 32.497 32.500 0.001 0.000 1.047 183 K HN 0.604 nan 8.250 nan 0.000 0.609 184 K N 2.040 122.456 120.400 0.027 0.000 1.666 184 K HA -0.029 4.292 4.320 0.001 0.000 0.623 184 K C -1.601 175.033 176.600 0.056 0.000 1.455 184 K CA 0.403 56.711 56.287 0.035 0.000 0.636 184 K CB -0.889 31.628 32.500 0.029 0.000 2.526 184 K HN 1.043 nan 8.250 nan 0.000 0.345 185 N N -1.585 117.152 118.700 0.063 0.000 3.337 185 N HA 0.370 5.111 4.740 0.001 0.000 0.344 185 N C -0.789 174.771 175.510 0.082 0.000 1.370 185 N CA -0.849 52.258 53.050 0.094 0.000 0.852 185 N CB 0.486 39.048 38.487 0.125 0.000 1.925 185 N HN 0.055 nan 8.380 nan 0.000 0.419 186 A N -0.271 122.604 122.820 0.093 0.000 2.296 186 A HA 0.686 5.006 4.320 0.001 0.000 0.264 186 A C -0.065 177.550 177.584 0.052 0.000 1.097 186 A CA -0.175 51.903 52.037 0.069 0.000 0.811 186 A CB 0.437 19.470 19.000 0.054 0.000 1.072 186 A HN 0.733 nan 8.150 nan 0.000 0.495 187 c N -0.750 117.888 118.600 0.063 0.000 3.311 187 c HA 0.414 4.984 4.570 0.001 0.000 0.366 187 c C -0.241 173.908 174.090 0.100 0.000 1.694 187 c CA -0.980 55.394 56.329 0.075 0.000 1.244 187 c CB 0.579 43.131 42.510 0.070 0.000 2.038 187 c HN 0.947 nan 8.230 nan 0.000 0.436 188 N N 0.644 119.414 118.700 0.117 0.000 2.217 188 N HA 0.234 4.974 4.740 0.001 0.000 0.268 188 N C 0.996 176.652 175.510 0.243 0.000 1.290 188 N CA 1.842 54.983 53.050 0.152 0.000 0.831 188 N CB 0.349 38.936 38.487 0.166 0.000 1.057 188 N HN 1.262 nan 8.380 nan 0.000 0.481 189 G N 2.431 111.333 108.800 0.170 0.000 2.217 189 G HA2 -0.236 3.725 3.960 0.001 0.000 0.246 189 G HA3 -0.236 3.725 3.960 0.001 0.000 0.246 189 G C 0.525 175.517 174.900 0.152 0.000 0.990 189 G CA 0.067 45.258 45.100 0.152 0.000 0.627 189 G HN 0.606 nan 8.290 nan 0.000 0.522 190 D N 0.948 121.433 120.400 0.142 0.000 2.333 190 D HA 0.160 4.801 4.640 0.001 0.000 0.208 190 D C 1.339 177.696 176.300 0.095 0.000 0.984 190 D CA 0.731 54.803 54.000 0.120 0.000 0.873 190 D CB 0.011 40.870 40.800 0.098 0.000 0.935 190 D HN 0.364 nan 8.370 nan 0.000 0.521 191 S N -0.064 115.685 115.700 0.082 0.000 2.702 191 S HA 0.220 4.690 4.470 0.001 0.000 0.314 191 S C 1.536 176.150 174.600 0.023 0.000 1.244 191 S CA 0.895 59.139 58.200 0.074 0.000 1.058 191 S CB 0.465 63.752 63.200 0.145 0.000 0.783 191 S HN 0.499 nan 8.310 nan 0.000 0.503 192 G N 2.476 111.291 108.800 0.025 0.000 2.175 192 G HA2 -0.171 3.789 3.960 0.001 0.000 0.244 192 G HA3 -0.171 3.789 3.960 0.001 0.000 0.244 192 G C 0.364 175.314 174.900 0.084 0.000 0.982 192 G CA -0.186 44.925 45.100 0.017 0.000 0.641 192 G HN 1.145 nan 8.290 nan 0.000 0.527 193 G N 0.828 109.696 108.800 0.112 0.000 2.527 193 G HA2 0.587 4.548 3.960 0.001 0.000 0.248 193 G HA3 0.587 4.548 3.960 0.001 0.000 0.248 193 G C -1.456 173.547 174.900 0.173 0.000 1.231 193 G CA -0.285 44.901 45.100 0.145 0.000 0.838 193 G HN 0.294 nan 8.290 nan 0.000 0.570 194 P HA 0.224 nan 4.420 nan 0.000 0.272 194 P C -0.597 176.801 177.300 0.163 0.000 1.230 194 P CA -0.270 62.939 63.100 0.181 0.000 0.788 194 P CB 1.468 33.335 31.700 0.279 0.000 0.949 195 L N 2.653 123.922 121.223 0.077 0.000 3.138 195 L HA 0.115 4.455 4.340 0.001 0.000 0.248 195 L C -1.169 175.662 176.870 -0.066 0.000 0.954 195 L CA -0.330 54.501 54.840 -0.015 0.000 1.147 195 L CB 0.228 42.194 42.059 -0.154 0.000 1.648 195 L HN 0.287 nan 8.230 nan 0.000 0.567 196 V N 3.485 123.351 119.914 -0.079 0.000 4.675 196 V HA -0.184 3.936 4.120 0.001 0.000 0.390 196 V C 0.032 176.094 176.094 -0.055 0.000 0.606 196 V CA 0.589 62.848 62.300 -0.068 0.000 1.617 196 V CB -1.998 29.824 31.823 -0.002 0.000 1.977 196 V HN 0.844 nan 8.190 nan 0.000 0.495 197 c N 5.035 123.590 118.600 -0.075 0.000 2.441 197 c HA 0.676 5.247 4.570 0.001 0.000 0.318 197 c C 1.173 175.230 174.090 -0.056 0.000 1.222 197 c CA -0.972 55.323 56.329 -0.056 0.000 1.474 197 c CB 1.721 44.194 42.510 -0.060 0.000 2.125 197 c HN 1.015 nan 8.230 nan 0.000 0.479 198 R N 2.312 122.790 120.500 -0.037 0.000 2.629 198 R HA -0.104 4.236 4.340 0.001 0.000 0.225 198 R C 0.783 177.052 176.300 -0.052 0.000 0.777 198 R CA 0.787 56.867 56.100 -0.033 0.000 0.528 198 R CB -1.845 28.439 30.300 -0.026 0.000 1.182 198 R HN 1.282 nan 8.270 nan 0.000 0.520 199 G N -1.715 107.039 108.800 -0.076 0.000 2.302 199 G HA2 0.201 4.161 3.960 0.001 0.000 0.108 199 G HA3 0.201 4.161 3.960 0.001 0.000 0.108 199 G C -0.315 174.469 174.900 -0.194 0.000 0.930 199 G CA 0.102 45.137 45.100 -0.107 0.000 1.168 199 G HN 0.526 nan 8.290 nan 0.000 0.398 200 T N -0.319 114.076 114.554 -0.265 0.000 3.332 200 T HA 0.105 4.455 4.350 0.001 0.000 0.365 200 T C -1.724 172.858 174.700 -0.197 0.000 0.876 200 T CA -0.042 61.942 62.100 -0.193 0.000 1.017 200 T CB -0.286 68.513 68.868 -0.116 0.000 1.387 200 T HN 1.365 nan 8.240 nan 0.000 0.433 201 L N 5.599 126.704 121.223 -0.197 0.000 2.268 201 L HA 0.517 4.857 4.340 0.001 0.000 0.289 201 L C 1.271 178.093 176.870 -0.080 0.000 1.064 201 L CA 0.288 55.034 54.840 -0.158 0.000 0.824 201 L CB 0.924 42.884 42.059 -0.165 0.000 1.202 201 L HN 0.605 nan 8.230 nan 0.000 0.433 202 Q N 3.719 123.477 119.800 -0.071 0.000 2.339 202 Q HA 0.407 4.747 4.340 0.001 0.000 0.205 202 Q C 0.547 176.540 176.000 -0.012 0.000 0.925 202 Q CA 0.730 56.506 55.803 -0.045 0.000 0.898 202 Q CB 0.926 29.622 28.738 -0.071 0.000 1.013 202 Q HN 0.809 nan 8.270 nan 0.000 0.504 203 G N -0.322 108.472 108.800 -0.011 0.000 2.677 203 G HA2 0.618 4.579 3.960 0.001 0.000 0.291 203 G HA3 0.618 4.579 3.960 0.001 0.000 0.291 203 G C -1.686 173.302 174.900 0.146 0.000 1.435 203 G CA -0.681 44.465 45.100 0.076 0.000 0.826 203 G HN 0.018 nan 8.290 nan 0.000 0.491 204 L N 0.731 122.081 121.223 0.210 0.000 2.365 204 L HA 0.615 4.956 4.340 0.001 0.000 0.273 204 L C 0.527 177.536 176.870 0.232 0.000 1.000 204 L CA -1.334 53.620 54.840 0.190 0.000 0.819 204 L CB 2.044 44.145 42.059 0.070 0.000 1.284 204 L HN 0.489 nan 8.230 nan 0.000 0.418 205 V N 1.706 121.721 119.914 0.169 0.000 2.585 205 V HA 0.297 4.417 4.120 0.001 0.000 0.296 205 V C 0.225 176.275 176.094 -0.073 0.000 1.035 205 V CA 0.642 62.865 62.300 -0.129 0.000 1.084 205 V CB 1.329 33.097 31.823 -0.090 0.000 0.953 205 V HN 0.861 nan 8.190 nan 0.000 0.483 209 T N -2.081 112.526 114.554 0.088 0.000 2.881 209 T HA 0.703 5.054 4.350 0.001 0.000 0.278 209 T C -1.020 173.783 174.700 0.171 0.000 0.982 209 T CA -0.453 61.721 62.100 0.123 0.000 0.989 209 T CB 1.895 70.830 68.868 0.112 0.000 1.058 209 T HN 1.254 nan 8.240 nan 0.000 0.529 210 F N 2.655 122.607 119.950 0.003 0.000 2.579 210 F HA 0.542 5.070 4.527 0.001 0.000 0.325 210 F C -2.388 173.412 175.800 0.001 0.000 1.162 210 F CA -2.387 55.611 58.000 -0.003 0.000 0.946 210 F CB 1.071 40.066 39.000 -0.008 0.000 1.211 210 F HN 0.578 nan 8.300 nan 0.000 0.447 211 P HA 0.188 nan 4.420 nan 0.000 0.271 211 P C -0.533 176.722 177.300 -0.074 0.000 1.218 211 P CA -0.209 62.624 63.100 -0.445 0.000 0.780 211 P CB 0.631 32.091 31.700 -0.399 0.000 0.901 212 c N 1.569 120.197 118.600 0.045 0.000 2.634 212 c HA 0.350 4.921 4.570 0.001 0.000 0.417 212 c C 1.601 175.702 174.090 0.018 0.000 1.334 212 c CA 0.006 56.371 56.329 0.059 0.000 1.829 212 c CB -0.375 42.178 42.510 0.072 0.000 2.665 212 c HN 0.758 nan 8.230 nan 0.000 0.614 213 G N 2.640 111.458 108.800 0.030 0.000 2.467 213 G HA2 0.463 4.424 3.960 0.001 0.000 0.257 213 G HA3 0.463 4.424 3.960 0.001 0.000 0.257 213 G C -0.330 174.573 174.900 0.005 0.000 1.227 213 G CA -0.334 44.781 45.100 0.026 0.000 0.835 213 G HN 0.875 nan 8.290 nan 0.000 0.556 214 Q N 1.669 121.463 119.800 -0.010 0.000 2.448 214 Q HA 0.418 4.758 4.340 0.001 0.000 0.192 214 Q C -2.504 173.488 176.000 -0.012 0.000 1.001 214 Q CA -1.819 53.975 55.803 -0.015 0.000 1.018 214 Q CB 0.354 29.075 28.738 -0.029 0.000 1.290 214 Q HN 0.227 nan 8.270 nan 0.000 0.517 215 P HA 0.108 nan 4.420 nan 0.000 0.276 215 P C -0.801 176.484 177.300 -0.024 0.000 1.230 215 P CA 0.436 63.527 63.100 -0.015 0.000 0.776 215 P CB 0.361 32.050 31.700 -0.018 0.000 0.888 216 N N 0.230 118.918 118.700 -0.019 0.000 2.952 216 N HA -0.128 4.612 4.740 0.001 0.000 0.245 216 N C -1.071 174.396 175.510 -0.072 0.000 1.029 216 N CA 1.062 54.090 53.050 -0.036 0.000 0.870 216 N CB -1.619 36.842 38.487 -0.044 0.000 1.121 216 N HN 0.453 nan 8.380 nan 0.000 0.559 217 D N 0.456 120.826 120.400 -0.051 0.000 2.453 217 D HA 0.378 5.019 4.640 0.001 0.000 0.238 217 D C -2.223 174.127 176.300 0.083 0.000 1.088 217 D CA -1.140 52.816 54.000 -0.073 0.000 0.854 217 D CB 1.187 41.955 40.800 -0.053 0.000 1.076 217 D HN 0.047 nan 8.370 nan 0.000 0.533 218 P HA 0.281 nan 4.420 nan 0.000 0.271 218 P C 0.278 177.740 177.300 0.269 0.000 1.233 218 P CA -0.136 63.101 63.100 0.228 0.000 0.789 218 P CB 0.585 32.440 31.700 0.259 0.000 0.951 219 G N -0.328 108.568 108.800 0.160 0.000 2.684 219 G HA2 0.080 4.040 3.960 0.001 0.000 0.229 219 G HA3 0.080 4.040 3.960 0.001 0.000 0.229 219 G C -0.640 174.326 174.900 0.109 0.000 0.927 219 G CA -0.310 44.901 45.100 0.184 0.000 1.147 219 G HN 0.450 nan 8.290 nan 0.000 0.402 220 V N 2.765 122.510 119.914 -0.282 0.000 2.932 220 V HA 0.863 4.983 4.120 0.001 0.000 0.307 220 V C -0.244 175.521 176.094 -0.548 0.000 1.147 220 V CA -1.035 61.150 62.300 -0.192 0.000 0.951 220 V CB 1.780 33.494 31.823 -0.182 0.000 1.031 220 V HN 1.481 nan 8.190 nan 0.000 0.426 221 Y N 0.624 120.929 120.300 0.009 0.000 2.916 221 Y HA -0.117 4.433 4.550 0.001 0.000 0.031 221 Y C 0.144 176.057 175.900 0.022 0.000 2.413 221 Y CA -0.576 57.535 58.100 0.019 0.000 1.172 221 Y CB -1.403 37.073 38.460 0.027 0.000 1.897 221 Y HN 0.637 nan 8.280 nan 0.000 0.271 222 T N 3.977 118.618 114.554 0.144 0.000 2.752 222 T HA 0.076 4.426 4.350 0.001 0.000 0.295 222 T C 0.443 175.223 174.700 0.133 0.000 0.923 222 T CA -0.320 61.826 62.100 0.076 0.000 1.112 222 T CB 0.628 69.446 68.868 -0.084 0.000 0.884 222 T HN 0.396 nan 8.240 nan 0.000 0.525 223 Q N 3.378 123.296 119.800 0.196 0.000 2.388 223 Q HA 0.048 4.388 4.340 0.001 0.000 0.246 223 Q C 1.302 177.464 176.000 0.270 0.000 1.246 223 Q CA -0.310 55.607 55.803 0.190 0.000 0.895 223 Q CB 0.306 29.139 28.738 0.159 0.000 1.510 223 Q HN 0.553 nan 8.270 nan 0.000 0.503 224 V N 1.636 121.655 119.914 0.175 0.000 2.380 224 V HA -0.368 3.752 4.120 0.001 0.000 0.251 224 V C 2.235 178.458 176.094 0.214 0.000 1.063 224 V CA 1.837 64.251 62.300 0.189 0.000 1.055 224 V CB -0.505 31.369 31.823 0.085 0.000 0.657 224 V HN 0.955 nan 8.190 nan 0.000 0.455 225 c N 0.594 119.268 118.600 0.123 0.000 2.399 225 c HA -0.236 4.334 4.570 0.001 0.000 0.282 225 c C 2.317 176.432 174.090 0.042 0.000 1.227 225 c CA 1.682 58.050 56.329 0.065 0.000 1.827 225 c CB -1.183 41.348 42.510 0.035 0.000 2.068 225 c HN 0.571 nan 8.230 nan 0.000 0.500 226 K N -1.644 118.781 120.400 0.042 0.000 2.373 226 K HA 0.180 4.501 4.320 0.001 0.000 0.202 226 K C 0.336 176.689 176.600 -0.412 0.000 1.025 226 K CA 0.231 56.396 56.287 -0.203 0.000 1.115 226 K CB 0.172 32.462 32.500 -0.350 0.000 0.858 226 K HN 0.514 nan 8.250 nan 0.000 0.525 227 F N 0.358 120.326 119.950 0.030 0.000 2.798 227 F HA -0.011 4.517 4.527 0.001 0.000 0.328 227 F C 2.133 178.039 175.800 0.176 0.000 1.098 227 F CA 0.016 58.071 58.000 0.092 0.000 1.172 227 F CB 0.398 39.423 39.000 0.042 0.000 1.072 227 F HN -0.050 nan 8.300 nan 0.000 0.555 228 T N -1.661 113.030 114.554 0.229 0.000 2.778 228 T HA -0.297 4.054 4.350 0.001 0.000 0.269 228 T C 2.027 176.798 174.700 0.119 0.000 1.050 228 T CA 1.841 64.029 62.100 0.147 0.000 1.137 228 T CB -0.156 68.754 68.868 0.070 0.000 0.860 228 T HN 0.098 nan 8.240 nan 0.000 0.468 229 K N 0.543 121.019 120.400 0.127 0.000 1.985 229 K HA -0.089 4.232 4.320 0.001 0.000 0.210 229 K C 1.940 178.630 176.600 0.150 0.000 1.047 229 K CA 1.618 57.966 56.287 0.102 0.000 0.932 229 K CB -1.082 31.471 32.500 0.089 0.000 0.716 229 K HN 0.581 nan 8.250 nan 0.000 0.439 230 W N 1.178 122.523 121.300 0.074 0.000 2.318 230 W HA -0.209 4.452 4.660 0.001 0.000 0.313 230 W C 1.541 178.086 176.519 0.042 0.000 1.221 230 W CA 2.229 59.637 57.345 0.104 0.000 1.266 230 W CB -0.327 29.300 29.460 0.278 0.000 1.150 230 W HN 0.149 nan 8.180 nan 0.000 0.496 231 I N 1.558 122.229 120.570 0.169 0.000 2.053 231 I HA -0.490 3.681 4.170 0.001 0.000 0.236 231 I C 2.288 178.162 176.117 -0.405 0.000 1.038 231 I CA 2.450 63.655 61.300 -0.158 0.000 1.304 231 I CB -0.940 37.099 38.000 0.066 0.000 1.023 231 I HN 0.213 nan 8.210 nan 0.000 0.395 232 N N 0.149 118.704 118.700 -0.242 0.000 2.459 232 N HA -0.140 4.600 4.740 0.001 0.000 0.181 232 N C 1.020 176.350 175.510 -0.299 0.000 1.046 232 N CA 0.977 53.859 53.050 -0.281 0.000 0.904 232 N CB -0.331 38.054 38.487 -0.170 0.000 0.964 232 N HN 0.386 nan 8.380 nan 0.000 0.444 233 D N 1.494 121.729 120.400 -0.276 0.000 2.097 233 D HA -0.081 4.560 4.640 0.001 0.000 0.195 233 D C 1.732 177.783 176.300 -0.415 0.000 0.989 233 D CA 1.319 55.155 54.000 -0.273 0.000 0.827 233 D CB -0.440 40.253 40.800 -0.178 0.000 0.966 233 D HN 0.212 nan 8.370 nan 0.000 0.456 234 T N 0.854 115.013 114.554 -0.658 0.000 2.881 234 T HA -0.088 4.262 4.350 0.001 0.000 0.270 234 T C 1.022 175.327 174.700 -0.659 0.000 1.068 234 T CA 0.688 62.336 62.100 -0.754 0.000 1.131 234 T CB -0.191 67.914 68.868 -1.272 0.000 0.871 234 T HN 0.240 nan 8.240 nan 0.000 0.479 235 M N 3.125 122.273 119.600 -0.753 0.000 2.111 235 M HA 0.429 4.910 4.480 0.001 0.000 0.351 235 M C -0.215 175.897 176.300 -0.313 0.000 1.214 235 M CA -0.787 54.132 55.300 -0.635 0.000 1.120 235 M CB 0.393 32.407 32.600 -0.976 0.000 1.443 235 M HN -0.100 nan 8.290 nan 0.000 0.429 236 K N 2.197 122.474 120.400 -0.205 0.000 2.208 236 K HA 0.498 4.818 4.320 0.001 0.000 0.247 236 K C -0.129 176.269 176.600 -0.338 0.000 0.953 236 K CA -0.469 55.745 56.287 -0.121 0.000 0.837 236 K CB 0.956 33.412 32.500 -0.073 0.000 1.131 236 K HN 0.783 nan 8.250 nan 0.000 0.431 237 H N 0.000 118.983 119.070 -0.144 0.000 2.539 237 H HA 0.000 4.557 4.556 0.001 0.000 0.296 237 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 237 H CB 0.000 29.714 29.762 -0.080 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496