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 3c27_1_B DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKEXXGQ DATA SEQUENCE PSVLQVVNLP IVERPVcKDS TRIRITDNMF cAGYKPDEGK RGDAcEGDSG DATA SEQUENCE GPFVMKSPFN NRWYQMGIVS WGEGcDRDGK YGFYTHVFRL KKWIQKVIDQ DATA SEQUENCE F 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.147 176.117 0.050 0.000 1.063 37 I CA 0.000 61.330 61.300 0.050 0.000 1.566 37 I CB 0.000 38.012 38.000 0.020 0.000 1.214 38 V N 5.678 125.628 119.914 0.060 0.000 2.472 38 V HA 0.464 4.526 4.120 -0.096 0.000 0.290 38 V C 0.732 176.861 176.094 0.057 0.000 1.037 38 V CA -0.335 61.998 62.300 0.055 0.000 0.908 38 V CB 1.345 33.202 31.823 0.056 0.000 0.985 38 V HN 0.855 nan 8.190 nan 0.000 0.454 39 E N 1.423 121.651 120.200 0.046 0.000 2.637 39 E HA -0.178 4.115 4.350 -0.096 0.000 0.265 39 E C 0.534 177.162 176.600 0.046 0.000 1.073 39 E CA 1.051 57.477 56.400 0.044 0.000 0.778 39 E CB -1.297 28.435 29.700 0.053 0.000 1.362 39 E HN 1.007 nan 8.360 nan 0.000 0.413 40 G N -0.725 108.096 108.800 0.036 0.000 2.583 40 G HA2 0.665 4.567 3.960 -0.096 0.000 0.280 40 G HA3 0.665 4.567 3.960 -0.096 0.000 0.280 40 G C -0.249 174.659 174.900 0.012 0.000 1.376 40 G CA 0.134 45.249 45.100 0.025 0.000 1.043 40 G HN 0.103 nan 8.290 nan 0.000 0.538 41 S N -0.886 114.814 115.700 -0.000 0.000 2.627 41 S HA 0.431 4.843 4.470 -0.096 0.000 0.283 41 S C -1.610 172.979 174.600 -0.018 0.000 1.127 41 S CA -0.717 57.481 58.200 -0.003 0.000 0.863 41 S CB 1.881 65.083 63.200 0.003 0.000 1.121 41 S HN 0.488 nan 8.310 nan 0.000 0.479 42 D N 2.251 122.646 120.400 -0.008 0.000 2.450 42 D HA 0.402 4.985 4.640 -0.096 0.000 0.247 42 D C 0.400 176.704 176.300 0.006 0.000 1.162 42 D CA 0.337 54.333 54.000 -0.007 0.000 0.879 42 D CB 0.460 41.277 40.800 0.029 0.000 1.163 42 D HN 0.674 nan 8.370 nan 0.000 0.472 43 A N 3.308 126.121 122.820 -0.011 0.000 2.406 43 A HA 0.143 4.406 4.320 -0.096 0.000 0.243 43 A C 0.549 178.195 177.584 0.104 0.000 1.082 43 A CA -0.248 51.792 52.037 0.005 0.000 0.786 43 A CB 0.280 19.246 19.000 -0.056 0.000 1.029 43 A HN 0.558 nan 8.150 nan 0.000 0.495 44 E N 0.532 120.743 120.200 0.018 0.000 2.318 44 E HA 0.282 4.574 4.350 -0.096 0.000 0.265 44 E C -0.295 176.261 176.600 -0.073 0.000 1.069 44 E CA -0.685 55.704 56.400 -0.019 0.000 0.893 44 E CB 0.724 30.397 29.700 -0.046 0.000 1.076 44 E HN 0.469 nan 8.360 nan 0.000 0.414 45 I N 2.091 122.551 120.570 -0.183 0.000 2.741 45 I HA -0.088 4.024 4.170 -0.096 0.000 0.288 45 I C 1.485 177.557 176.117 -0.076 0.000 1.192 45 I CA 1.183 62.358 61.300 -0.208 0.000 1.426 45 I CB -0.435 37.453 38.000 -0.186 0.000 1.367 45 I HN 0.977 nan 8.210 nan 0.000 0.563 46 G N 5.524 114.308 108.800 -0.026 0.000 2.168 46 G HA2 -0.354 3.548 3.960 -0.096 0.000 0.263 46 G HA3 -0.354 3.548 3.960 -0.096 0.000 0.263 46 G C 1.035 175.783 174.900 -0.253 0.000 0.977 46 G CA 0.636 45.672 45.100 -0.105 0.000 0.659 46 G HN 0.632 nan 8.290 nan 0.000 0.533 47 M N 0.072 119.529 119.600 -0.238 0.000 2.279 47 M HA 0.126 4.548 4.480 -0.096 0.000 0.264 47 M C 1.471 177.423 176.300 -0.580 0.000 1.062 47 M CA 1.976 57.084 55.300 -0.319 0.000 1.099 47 M CB 0.161 32.633 32.600 -0.213 0.000 1.394 47 M HN 0.435 nan 8.290 nan 0.000 0.426 48 S N 0.127 115.448 115.700 -0.631 0.000 2.359 48 S HA 0.325 4.737 4.470 -0.096 0.000 0.148 48 S C -2.064 171.931 174.600 -1.009 0.000 1.610 48 S CA -1.196 56.407 58.200 -0.995 0.000 1.274 48 S CB 0.561 63.433 63.200 -0.546 0.000 1.380 48 S HN 0.194 nan 8.310 nan 0.000 0.380 49 P HA 0.084 nan 4.420 nan 0.000 0.242 49 P C 0.624 177.749 177.300 -0.292 0.000 1.197 49 P CA 0.225 63.019 63.100 -0.511 0.000 0.765 49 P CB -0.363 31.108 31.700 -0.381 0.000 0.936 50 W N -0.808 120.490 121.300 -0.003 0.000 3.290 50 W HA 0.402 5.009 4.660 -0.088 0.000 0.287 50 W C 0.608 177.163 176.519 0.059 0.000 1.288 50 W CA -0.642 56.715 57.345 0.021 0.000 1.725 50 W CB -1.415 28.045 29.460 -0.001 0.000 1.103 50 W HN -0.150 nan 8.180 nan 0.000 0.670 51 Q N 2.214 122.063 119.800 0.082 0.000 2.311 51 Q HA 0.329 4.611 4.340 -0.096 0.000 0.272 51 Q C -0.797 175.354 176.000 0.252 0.000 1.012 51 Q CA 0.208 56.103 55.803 0.154 0.000 0.891 51 Q CB 0.969 29.687 28.738 -0.034 0.000 1.201 51 Q HN 0.107 nan 8.270 nan 0.000 0.391 52 V N 5.696 125.791 119.914 0.301 0.000 2.680 52 V HA 0.431 4.493 4.120 -0.096 0.000 0.309 52 V C -0.378 175.936 176.094 0.367 0.000 1.052 52 V CA -0.883 61.591 62.300 0.290 0.000 0.908 52 V CB 1.856 33.814 31.823 0.226 0.000 1.001 52 V HN 0.960 nan 8.190 nan 0.000 0.431 53 M N 4.746 124.499 119.600 0.254 0.000 2.180 53 M HA 0.551 4.973 4.480 -0.096 0.000 0.350 53 M C -1.736 174.637 176.300 0.121 0.000 1.125 53 M CA -0.745 54.650 55.300 0.158 0.000 1.031 53 M CB 1.139 33.582 32.600 -0.261 0.000 1.623 53 M HN 0.470 nan 8.290 nan 0.000 0.451 54 L N 6.297 127.605 121.223 0.142 0.000 2.278 54 L HA 0.410 4.692 4.340 -0.096 0.000 0.287 54 L C -1.356 175.578 176.870 0.106 0.000 1.072 54 L CA 0.494 55.391 54.840 0.095 0.000 0.819 54 L CB 0.462 42.554 42.059 0.055 0.000 1.176 54 L HN 0.637 nan 8.230 nan 0.000 0.435 55 F N 4.130 124.020 119.950 -0.100 0.000 2.477 55 F HA 0.488 4.970 4.527 -0.075 0.000 0.335 55 F C 0.445 176.154 175.800 -0.152 0.000 1.130 55 F CA -0.891 57.035 58.000 -0.122 0.000 0.948 55 F CB 0.981 39.913 39.000 -0.112 0.000 1.154 55 F HN 0.412 nan 8.300 nan 0.000 0.439 56 R N 5.454 125.552 120.500 -0.670 0.000 2.389 56 R HA 0.165 4.447 4.340 -0.096 0.000 0.295 56 R C 0.892 176.866 176.300 -0.543 0.000 1.075 56 R CA -0.082 55.682 56.100 -0.560 0.000 1.005 56 R CB 0.986 30.982 30.300 -0.506 0.000 0.987 56 R HN 0.840 nan 8.270 nan 0.000 0.452 57 K N 1.048 121.288 120.400 -0.267 0.000 2.002 57 K HA -0.077 4.186 4.320 -0.096 0.000 0.209 57 K C 0.127 176.643 176.600 -0.141 0.000 1.048 57 K CA 1.690 57.892 56.287 -0.141 0.000 0.930 57 K CB 0.042 32.503 32.500 -0.065 0.000 0.714 57 K HN 0.714 nan 8.250 nan 0.000 0.438 58 S N 0.761 116.384 115.700 -0.129 0.000 2.603 58 S HA 0.343 4.755 4.470 -0.096 0.000 0.274 58 S C -2.872 171.686 174.600 -0.070 0.000 1.168 58 S CA -1.590 56.555 58.200 -0.093 0.000 0.963 58 S CB 1.906 65.077 63.200 -0.048 0.000 1.078 58 S HN -0.072 nan 8.310 nan 0.000 0.477 59 P HA 0.164 nan 4.420 nan 0.000 0.272 59 P C -0.835 176.349 177.300 -0.194 0.000 1.230 59 P CA -0.286 62.757 63.100 -0.095 0.000 0.788 59 P CB 0.397 32.058 31.700 -0.066 0.000 0.949 60 Q N 1.596 121.282 119.800 -0.190 0.000 2.286 60 Q HA 0.118 4.400 4.340 -0.096 0.000 0.265 60 Q C 0.392 176.150 176.000 -0.404 0.000 1.080 60 Q CA 0.519 56.106 55.803 -0.360 0.000 0.906 60 Q CB 0.185 28.907 28.738 -0.027 0.000 1.227 60 Q HN 0.506 nan 8.270 nan 0.000 0.409 61 E N 1.507 121.251 120.200 -0.759 0.000 2.407 61 E HA 0.315 4.607 4.350 -0.096 0.000 0.279 61 E C -1.381 174.969 176.600 -0.416 0.000 1.012 61 E CA -1.090 55.071 56.400 -0.397 0.000 0.800 61 E CB 0.808 30.393 29.700 -0.191 0.000 1.276 61 E HN 0.278 nan 8.360 nan 0.000 0.452 62 L N 2.456 123.652 121.223 -0.044 0.000 2.462 62 L HA 0.134 4.417 4.340 -0.096 0.000 0.272 62 L C -0.203 176.667 176.870 -0.000 0.000 1.166 62 L CA 0.321 55.199 54.840 0.062 0.000 0.880 62 L CB 0.250 42.374 42.059 0.108 0.000 1.142 62 L HN 0.830 nan 8.230 nan 0.000 0.473 63 L N 3.766 124.982 121.223 -0.011 0.000 2.286 63 L HA 0.212 4.494 4.340 -0.096 0.000 0.203 63 L C 0.312 177.226 176.870 0.074 0.000 1.068 63 L CA 0.297 55.126 54.840 -0.018 0.000 0.811 63 L CB 0.320 42.287 42.059 -0.153 0.000 0.989 63 L HN 0.680 nan 8.230 nan 0.000 0.467 64 c N -2.113 116.549 118.600 0.103 0.000 3.176 64 c HA 0.498 5.010 4.570 -0.096 0.000 0.343 64 c C 0.312 174.517 174.090 0.192 0.000 1.332 64 c CA -1.106 55.302 56.329 0.132 0.000 1.200 64 c CB 0.859 43.412 42.510 0.072 0.000 1.440 64 c HN 0.455 nan 8.230 nan 0.000 0.458 65 G N 0.267 109.192 108.800 0.209 0.000 2.535 65 G HA2 0.901 4.803 3.960 -0.096 0.000 0.303 65 G HA3 0.901 4.803 3.960 -0.096 0.000 0.303 65 G C -0.478 174.541 174.900 0.198 0.000 1.237 65 G CA 0.465 45.716 45.100 0.252 0.000 0.986 65 G HN 1.788 nan 8.290 nan 0.000 0.494 66 A N -1.086 121.866 122.820 0.219 0.000 2.467 66 A HA 0.839 5.101 4.320 -0.096 0.000 0.301 66 A C -0.453 177.268 177.584 0.229 0.000 1.126 66 A CA 0.190 52.348 52.037 0.201 0.000 0.632 66 A CB 0.932 20.042 19.000 0.183 0.000 1.331 66 A HN 2.147 nan 8.150 nan 0.000 0.482 67 S N -0.773 115.064 115.700 0.229 0.000 2.546 67 S HA 0.692 5.104 4.470 -0.096 0.000 0.274 67 S C -1.386 173.360 174.600 0.244 0.000 1.121 67 S CA -0.559 57.796 58.200 0.258 0.000 0.887 67 S CB 1.428 64.768 63.200 0.235 0.000 1.094 67 S HN 1.826 nan 8.310 nan 0.000 0.474 68 L N 3.071 124.455 121.223 0.269 0.000 2.264 68 L HA 0.594 4.876 4.340 -0.096 0.000 0.289 68 L C 0.455 177.445 176.870 0.200 0.000 1.044 68 L CA -0.418 54.568 54.840 0.244 0.000 0.807 68 L CB 0.691 42.897 42.059 0.246 0.000 1.192 68 L HN 0.875 nan 8.230 nan 0.000 0.425 69 I N 0.885 121.575 120.570 0.201 0.000 4.227 69 I HA 0.419 4.531 4.170 -0.096 0.000 0.334 69 I C 0.275 176.488 176.117 0.160 0.000 1.341 69 I CA 0.190 61.575 61.300 0.141 0.000 1.123 69 I CB 0.142 38.221 38.000 0.131 0.000 1.097 69 I HN 0.582 nan 8.210 nan 0.000 0.399 70 S N 0.498 116.350 115.700 0.253 0.000 2.703 70 S HA 0.199 4.612 4.470 -0.096 0.000 0.273 70 S C -0.094 174.746 174.600 0.399 0.000 1.178 70 S CA 0.032 58.418 58.200 0.311 0.000 0.838 70 S CB 0.973 64.367 63.200 0.324 0.000 1.178 70 S HN 0.235 nan 8.310 nan 0.000 0.494 71 D N -0.180 120.452 120.400 0.387 0.000 2.378 71 D HA -0.002 4.581 4.640 -0.096 0.000 0.222 71 D C 1.120 177.476 176.300 0.093 0.000 0.980 71 D CA 0.692 54.798 54.000 0.177 0.000 0.907 71 D CB -0.120 40.565 40.800 -0.192 0.000 0.899 71 D HN 0.547 nan 8.370 nan 0.000 0.527 72 R N -1.986 118.583 120.500 0.116 0.000 2.556 72 R HA 0.203 4.485 4.340 -0.096 0.000 0.276 72 R C -0.775 175.391 176.300 -0.224 0.000 0.931 72 R CA -0.387 55.667 56.100 -0.077 0.000 1.061 72 R CB 0.652 30.862 30.300 -0.149 0.000 1.432 72 R HN 0.011 nan 8.270 nan 0.000 0.547 73 W N 0.288 121.654 121.300 0.110 0.000 2.702 73 W HA 0.521 5.123 4.660 -0.096 0.000 0.331 73 W C -0.802 175.790 176.519 0.123 0.000 1.049 73 W CA -0.667 56.743 57.345 0.109 0.000 1.230 73 W CB 1.964 31.476 29.460 0.087 0.000 1.408 73 W HN -0.359 nan 8.180 nan 0.000 0.492 74 V N 4.618 124.761 119.914 0.381 0.000 2.604 74 V HA 0.450 4.512 4.120 -0.096 0.000 0.305 74 V C -0.994 175.280 176.094 0.301 0.000 1.043 74 V CA -1.057 61.415 62.300 0.286 0.000 0.888 74 V CB 1.667 33.613 31.823 0.205 0.000 0.995 74 V HN 0.338 nan 8.190 nan 0.000 0.429 75 L N 4.528 125.905 121.223 0.256 0.000 2.307 75 L HA 0.885 5.167 4.340 -0.096 0.000 0.284 75 L C -0.089 176.907 176.870 0.210 0.000 1.023 75 L CA 0.915 55.900 54.840 0.242 0.000 0.810 75 L CB 1.835 44.024 42.059 0.217 0.000 1.231 75 L HN 0.841 nan 8.230 nan 0.000 0.423 76 T N 2.816 117.487 114.554 0.195 0.000 2.645 76 T HA 0.824 5.117 4.350 -0.096 0.000 0.300 76 T C -1.394 173.364 174.700 0.098 0.000 1.210 76 T CA -0.029 62.155 62.100 0.141 0.000 1.034 76 T CB 1.185 70.122 68.868 0.114 0.000 1.537 76 T HN 0.853 nan 8.240 nan 0.000 0.492 77 A N 0.526 123.355 122.820 0.014 0.000 2.310 77 A HA 0.739 5.001 4.320 -0.096 0.000 0.299 77 A C 1.448 178.934 177.584 -0.164 0.000 1.147 77 A CA 0.240 52.240 52.037 -0.062 0.000 0.818 77 A CB 0.424 19.356 19.000 -0.113 0.000 1.096 77 A HN 1.171 nan 8.150 nan 0.000 0.495 78 A N 1.227 123.896 122.820 -0.251 0.000 1.940 78 A HA -0.185 4.078 4.320 -0.096 0.000 0.219 78 A C 1.815 179.221 177.584 -0.296 0.000 1.176 78 A CA 1.893 53.664 52.037 -0.442 0.000 0.631 78 A CB -1.052 17.238 19.000 -1.184 0.000 0.814 78 A HN 1.109 nan 8.150 nan 0.000 0.446 79 H N -1.759 117.201 119.070 -0.182 0.000 2.521 79 H HA -0.079 4.420 4.556 -0.096 0.000 0.286 79 H C 1.882 177.250 175.328 0.067 0.000 1.034 79 H CA 1.335 57.397 56.048 0.023 0.000 1.278 79 H CB -0.805 28.922 29.762 -0.060 0.000 1.386 79 H HN 0.418 nan 8.280 nan 0.000 0.567 80 c N 0.818 119.203 118.600 -0.358 0.000 2.422 80 c HA -0.016 4.496 4.570 -0.096 0.000 0.279 80 c C 2.905 177.097 174.090 0.169 0.000 1.305 80 c CA 0.706 56.972 56.329 -0.106 0.000 1.757 80 c CB -0.774 41.658 42.510 -0.131 0.000 1.962 80 c HN 0.536 nan 8.230 nan 0.000 0.499 81 L N -1.621 119.686 121.223 0.140 0.000 2.388 81 L HA 0.302 4.585 4.340 -0.096 0.000 0.209 81 L C 0.196 177.151 176.870 0.141 0.000 1.061 81 L CA 0.390 55.376 54.840 0.244 0.000 0.834 81 L CB -0.074 42.077 42.059 0.153 0.000 1.029 81 L HN 0.152 nan 8.230 nan 0.000 0.473 82 L N -0.363 120.931 121.223 0.119 0.000 2.406 82 L HA 0.441 4.724 4.340 -0.096 0.000 0.270 82 L C -1.761 175.220 176.870 0.185 0.000 0.982 82 L CA -0.435 54.452 54.840 0.078 0.000 0.843 82 L CB 1.433 43.560 42.059 0.113 0.000 1.225 82 L HN 0.015 nan 8.230 nan 0.000 0.412 83 Y N 7.318 127.510 120.300 -0.179 0.000 2.489 83 Y HA 0.428 4.920 4.550 -0.096 0.000 0.339 83 Y C -2.420 173.238 175.900 -0.404 0.000 1.135 83 Y CA -1.694 56.239 58.100 -0.277 0.000 1.321 83 Y CB 1.212 39.549 38.460 -0.204 0.000 1.098 83 Y HN 0.513 nan 8.280 nan 0.000 0.590 84 P HA -0.114 nan 4.420 nan 0.000 0.216 84 P C -1.490 175.468 177.300 -0.570 0.000 1.150 84 P CA 1.601 64.233 63.100 -0.781 0.000 0.843 84 P CB -0.417 30.568 31.700 -1.193 0.000 0.787 85 P HA -0.107 nan 4.420 nan 0.000 0.223 85 P C 0.252 177.564 177.300 0.020 0.000 1.144 85 P CA 1.182 64.026 63.100 -0.427 0.000 0.783 85 P CB -0.347 30.947 31.700 -0.676 0.000 0.771 86 W N -0.792 120.398 121.300 -0.184 0.000 2.771 86 W HA 0.246 4.848 4.660 -0.097 0.000 0.412 86 W C -0.055 176.416 176.519 -0.080 0.000 0.965 86 W CA -0.874 56.459 57.345 -0.020 0.000 2.045 86 W CB -1.133 28.420 29.460 0.154 0.000 1.176 86 W HN 0.008 nan 8.180 nan 0.000 0.634 87 D N 0.917 121.330 120.400 0.022 0.000 2.708 87 D HA -0.220 4.363 4.640 -0.096 0.000 0.236 87 D C 0.337 176.568 176.300 -0.114 0.000 1.146 87 D CA 1.046 55.002 54.000 -0.074 0.000 0.662 87 D CB -0.720 40.053 40.800 -0.044 0.000 1.059 87 D HN 0.277 nan 8.370 nan 0.000 0.428 88 K N 1.172 121.503 120.400 -0.115 0.000 2.234 88 K HA 0.279 4.541 4.320 -0.096 0.000 0.277 88 K C -0.324 176.075 176.600 -0.334 0.000 1.038 88 K CA -0.479 55.663 56.287 -0.242 0.000 0.888 88 K CB 0.765 33.260 32.500 -0.009 0.000 1.091 88 K HN -0.083 nan 8.250 nan 0.000 0.467 89 N N 5.254 123.644 118.700 -0.516 0.000 2.824 89 N HA 0.165 4.847 4.740 -0.096 0.000 0.224 89 N C -1.846 173.484 175.510 -0.300 0.000 1.418 89 N CA -0.428 52.426 53.050 -0.326 0.000 0.743 89 N CB 0.024 38.377 38.487 -0.222 0.000 1.395 89 N HN 0.272 nan 8.380 nan 0.000 0.548 90 F N 0.551 120.501 119.950 0.000 0.000 2.389 90 F HA 0.447 4.918 4.527 -0.092 0.000 0.337 90 F C 1.764 177.556 175.800 -0.013 0.000 1.112 90 F CA -0.255 57.741 58.000 -0.005 0.000 1.192 90 F CB 1.109 40.109 39.000 0.000 0.000 1.185 90 F HN 0.170 nan 8.300 nan 0.000 0.552 91 T N -1.709 112.959 114.554 0.189 0.000 2.938 91 T HA 0.355 4.647 4.350 -0.096 0.000 0.285 91 T C 0.888 175.623 174.700 0.057 0.000 1.028 91 T CA -0.674 61.476 62.100 0.082 0.000 1.005 91 T CB 1.390 70.282 68.868 0.040 0.000 1.157 91 T HN 0.486 nan 8.240 nan 0.000 0.550 92 E N 0.806 121.010 120.200 0.008 0.000 2.136 92 E HA -0.186 4.107 4.350 -0.096 0.000 0.202 92 E C 1.652 178.247 176.600 -0.008 0.000 1.019 92 E CA 1.793 58.184 56.400 -0.015 0.000 0.819 92 E CB -0.292 29.381 29.700 -0.044 0.000 0.739 92 E HN 0.563 nan 8.360 nan 0.000 0.458 93 N N 0.397 119.098 118.700 0.001 0.000 2.461 93 N HA -0.046 4.636 4.740 -0.096 0.000 0.188 93 N C 0.204 175.716 175.510 0.003 0.000 1.134 93 N CA 0.411 53.460 53.050 -0.001 0.000 0.878 93 N CB 0.244 38.730 38.487 -0.001 0.000 0.972 93 N HN 0.154 nan 8.380 nan 0.000 0.456 94 D N -0.075 120.336 120.400 0.018 0.000 2.323 94 D HA 0.095 4.678 4.640 -0.096 0.000 0.209 94 D C 0.410 176.654 176.300 -0.094 0.000 0.973 94 D CA 0.450 54.453 54.000 0.004 0.000 0.874 94 D CB 0.791 41.669 40.800 0.129 0.000 0.930 94 D HN 0.241 nan 8.370 nan 0.000 0.521 95 L N 0.220 121.397 121.223 -0.077 0.000 2.341 95 L HA 0.464 4.746 4.340 -0.096 0.000 0.267 95 L C -0.867 175.987 176.870 -0.026 0.000 1.009 95 L CA -1.025 53.756 54.840 -0.098 0.000 0.819 95 L CB 2.079 44.074 42.059 -0.105 0.000 1.323 95 L HN -0.286 nan 8.230 nan 0.000 0.425 96 L N 1.731 122.964 121.223 0.016 0.000 2.381 96 L HA 0.632 4.914 4.340 -0.096 0.000 0.268 96 L C -0.373 176.540 176.870 0.072 0.000 0.997 96 L CA -0.615 54.260 54.840 0.060 0.000 0.818 96 L CB 2.266 44.399 42.059 0.122 0.000 1.310 96 L HN 0.357 nan 8.230 nan 0.000 0.416 97 V N 1.170 121.115 119.914 0.052 0.000 2.472 97 V HA 0.721 4.783 4.120 -0.096 0.000 0.290 97 V C -0.283 175.836 176.094 0.042 0.000 1.037 97 V CA -0.705 61.632 62.300 0.062 0.000 0.908 97 V CB 1.511 33.377 31.823 0.071 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.454 98 R N 5.350 125.866 120.500 0.026 0.000 2.388 98 R HA 0.694 4.977 4.340 -0.096 0.000 0.314 98 R C -0.988 175.330 176.300 0.031 0.000 0.959 98 R CA -0.490 55.598 56.100 -0.020 0.000 0.851 98 R CB 1.820 32.030 30.300 -0.151 0.000 1.168 98 R HN 0.790 nan 8.270 nan 0.000 0.472 99 I N 0.898 121.504 120.570 0.061 0.000 2.412 99 I HA 0.445 4.557 4.170 -0.096 0.000 0.296 99 I C 0.997 177.173 176.117 0.099 0.000 0.987 99 I CA -0.552 60.814 61.300 0.110 0.000 1.180 99 I CB 1.948 40.028 38.000 0.132 0.000 1.340 99 I HN 0.903 nan 8.210 nan 0.000 0.455 100 G N 3.770 112.648 108.800 0.131 0.000 2.130 100 G HA2 -0.199 3.704 3.960 -0.096 0.000 0.216 100 G HA3 -0.199 3.704 3.960 -0.096 0.000 0.216 100 G C 0.012 174.963 174.900 0.086 0.000 0.999 100 G CA -0.480 44.696 45.100 0.127 0.000 0.686 100 G HN 0.611 nan 8.290 nan 0.000 0.515 101 K N -1.196 119.288 120.400 0.140 0.000 2.098 101 K HA 0.610 4.872 4.320 -0.096 0.000 0.257 101 K C 0.744 177.553 176.600 0.348 0.000 0.999 101 K CA -0.406 55.962 56.287 0.136 0.000 0.924 101 K CB 1.275 33.760 32.500 -0.025 0.000 1.028 101 K HN 0.312 nan 8.250 nan 0.000 0.466 102 H N -0.236 118.927 119.070 0.156 0.000 2.027 102 H HA 0.111 4.597 4.556 -0.116 0.000 0.209 102 H C 0.126 175.643 175.328 0.314 0.000 0.903 102 H CA 0.288 56.464 56.048 0.213 0.000 1.078 102 H CB 0.244 30.032 29.762 0.042 0.000 1.248 102 H HN 0.484 nan 8.280 nan 0.000 0.432 103 S N 0.935 116.703 115.700 0.113 0.000 2.549 103 S HA 0.008 4.421 4.470 -0.096 0.000 0.286 103 S C 1.530 176.069 174.600 -0.102 0.000 1.314 103 S CA -0.010 58.197 58.200 0.012 0.000 1.062 103 S CB 0.580 63.776 63.200 -0.005 0.000 0.865 103 S HN 0.554 nan 8.310 nan 0.000 0.498 104 R N 2.284 122.716 120.500 -0.115 0.000 2.066 104 R HA -0.083 4.199 4.340 -0.096 0.000 0.232 104 R C 1.980 178.085 176.300 -0.324 0.000 1.131 104 R CA 2.187 58.038 56.100 -0.415 0.000 0.955 104 R CB -0.666 29.581 30.300 -0.087 0.000 0.851 104 R HN 0.859 nan 8.270 nan 0.000 0.432 105 T N -2.893 111.568 114.554 -0.154 0.000 3.023 105 T HA 0.281 4.573 4.350 -0.096 0.000 0.249 105 T C 1.080 175.722 174.700 -0.097 0.000 1.050 105 T CA 0.205 62.242 62.100 -0.104 0.000 1.088 105 T CB -0.221 68.626 68.868 -0.034 0.000 0.946 105 T HN 0.302 nan 8.240 nan 0.000 0.480 106 R N 0.921 121.369 120.500 -0.087 0.000 2.590 106 R HA 0.386 4.669 4.340 -0.096 0.000 0.274 106 R C -0.353 175.914 176.300 -0.055 0.000 1.061 106 R CA -0.431 55.635 56.100 -0.057 0.000 1.081 106 R CB -1.084 29.183 30.300 -0.055 0.000 0.984 106 R HN 0.611 nan 8.270 nan 0.000 0.448 107 Y N 1.738 121.956 120.300 -0.137 0.000 2.504 107 Y HA 0.259 4.778 4.550 -0.051 0.000 0.351 107 Y C -0.251 175.577 175.900 -0.119 0.000 0.988 107 Y CA -0.627 57.382 58.100 -0.151 0.000 1.239 107 Y CB 0.753 39.136 38.460 -0.128 0.000 1.128 107 Y HN 0.776 nan 8.280 nan 0.000 0.525 108 E N 6.648 126.516 120.200 -0.554 0.000 1.856 108 E HA 0.099 4.391 4.350 -0.096 0.000 0.263 108 E C -0.184 176.016 176.600 -0.667 0.000 1.137 108 E CA -0.340 55.772 56.400 -0.481 0.000 1.007 108 E CB 0.153 29.678 29.700 -0.291 0.000 1.117 108 E HN 0.541 nan 8.360 nan 0.000 0.438 109 R N 2.298 122.364 120.500 -0.724 0.000 2.538 109 R HA -0.077 4.205 4.340 -0.096 0.000 0.282 109 R C 0.060 176.173 176.300 -0.311 0.000 1.009 109 R CA 0.377 56.118 56.100 -0.598 0.000 1.063 109 R CB 0.141 30.254 30.300 -0.311 0.000 0.945 109 R HN 0.452 nan 8.270 nan 0.000 0.414 110 N N 1.994 120.565 118.700 -0.215 0.000 2.936 110 N HA -0.245 4.438 4.740 -0.096 0.000 0.236 110 N C 0.098 175.538 175.510 -0.118 0.000 0.930 110 N CA 1.905 54.886 53.050 -0.115 0.000 0.966 110 N CB -1.026 37.412 38.487 -0.080 0.000 1.090 110 N HN 0.630 nan 8.380 nan 0.000 0.592 111 I N 0.214 120.664 120.570 -0.200 0.000 3.534 111 I HA 0.022 4.134 4.170 -0.096 0.000 0.251 111 I C 0.899 176.935 176.117 -0.136 0.000 1.136 111 I CA -0.130 61.034 61.300 -0.227 0.000 1.475 111 I CB 0.060 37.811 38.000 -0.416 0.000 1.526 111 I HN 0.117 nan 8.210 nan 0.000 0.454 112 E N 2.986 123.083 120.200 -0.170 0.000 2.390 112 E HA 0.207 4.500 4.350 -0.096 0.000 0.261 112 E C -0.792 175.800 176.600 -0.014 0.000 1.076 112 E CA -0.391 55.962 56.400 -0.078 0.000 0.905 112 E CB 0.691 30.330 29.700 -0.102 0.000 0.984 112 E HN -0.038 nan 8.360 nan 0.000 0.427 113 K N 2.435 122.854 120.400 0.032 0.000 2.221 113 K HA 0.473 4.736 4.320 -0.096 0.000 0.258 113 K C -0.462 176.167 176.600 0.047 0.000 0.944 113 K CA -0.684 55.634 56.287 0.051 0.000 0.823 113 K CB 1.676 34.214 32.500 0.063 0.000 1.113 113 K HN 0.560 nan 8.250 nan 0.000 0.431 114 I N 1.282 121.881 120.570 0.048 0.000 2.441 114 I HA 0.299 4.411 4.170 -0.096 0.000 0.295 114 I C -0.072 176.058 176.117 0.021 0.000 0.994 114 I CA -0.486 60.830 61.300 0.026 0.000 1.144 114 I CB 1.929 39.936 38.000 0.013 0.000 1.314 114 I HN 0.381 nan 8.210 nan 0.000 0.445 115 S N 5.868 121.579 115.700 0.019 0.000 2.570 115 S HA 0.654 5.067 4.470 -0.096 0.000 0.286 115 S C -0.554 174.048 174.600 0.005 0.000 1.099 115 S CA -0.816 57.391 58.200 0.011 0.000 0.913 115 S CB 2.329 65.537 63.200 0.014 0.000 1.085 115 S HN 0.448 nan 8.310 nan 0.000 0.480 116 M N 1.814 121.409 119.600 -0.008 0.000 2.528 116 M HA 0.511 4.933 4.480 -0.096 0.000 0.318 116 M C -1.098 175.185 176.300 -0.029 0.000 1.195 116 M CA -0.612 54.679 55.300 -0.015 0.000 1.000 116 M CB 0.861 33.450 32.600 -0.018 0.000 1.615 116 M HN 0.400 nan 8.290 nan 0.000 0.469 117 L N 1.071 122.275 121.223 -0.032 0.000 2.292 117 L HA 0.255 4.538 4.340 -0.096 0.000 0.284 117 L C 1.066 177.896 176.870 -0.066 0.000 1.065 117 L CA -0.103 54.708 54.840 -0.050 0.000 0.806 117 L CB 1.092 43.129 42.059 -0.037 0.000 1.175 117 L HN 0.830 nan 8.230 nan 0.000 0.431 118 E N 2.200 122.343 120.200 -0.096 0.000 2.075 118 E HA 0.035 4.327 4.350 -0.096 0.000 0.190 118 E C 0.107 176.634 176.600 -0.121 0.000 0.969 118 E CA 0.708 57.050 56.400 -0.097 0.000 0.815 118 E CB 0.666 30.302 29.700 -0.108 0.000 0.776 118 E HN 0.286 nan 8.360 nan 0.000 0.457 119 K N 0.622 120.921 120.400 -0.167 0.000 2.561 119 K HA 0.369 4.631 4.320 -0.096 0.000 0.254 119 K C -1.564 174.828 176.600 -0.347 0.000 0.942 119 K CA -0.520 55.589 56.287 -0.295 0.000 0.818 119 K CB 1.577 33.852 32.500 -0.374 0.000 1.306 119 K HN 0.092 nan 8.250 nan 0.000 0.435 120 I N 3.752 124.099 120.570 -0.373 0.000 2.392 120 I HA 0.348 4.461 4.170 -0.096 0.000 0.295 120 I C -0.762 175.115 176.117 -0.400 0.000 0.985 120 I CA -0.883 60.289 61.300 -0.214 0.000 1.221 120 I CB 0.901 38.864 38.000 -0.061 0.000 1.366 120 I HN 0.434 nan 8.210 nan 0.000 0.467 121 Y N 6.147 126.554 120.300 0.178 0.000 2.338 121 Y HA 0.472 4.964 4.550 -0.097 0.000 0.333 121 Y C -0.145 175.971 175.900 0.360 0.000 0.968 121 Y CA -0.921 57.321 58.100 0.237 0.000 1.123 121 Y CB 1.311 39.910 38.460 0.231 0.000 1.165 121 Y HN 0.203 nan 8.280 nan 0.000 0.452 122 I N 2.892 123.694 120.570 0.385 0.000 2.437 122 I HA 0.147 4.259 4.170 -0.096 0.000 0.298 122 I C 0.529 176.732 176.117 0.142 0.000 0.984 122 I CA -0.743 60.699 61.300 0.237 0.000 1.214 122 I CB 1.011 39.116 38.000 0.175 0.000 1.365 122 I HN 0.677 nan 8.210 nan 0.000 0.469 123 H N 8.020 126.879 119.070 -0.351 0.000 3.034 123 H HA 0.042 4.540 4.556 -0.097 0.000 0.324 123 H C -1.536 173.665 175.328 -0.212 0.000 1.015 123 H CA -0.774 54.810 56.048 -0.772 0.000 1.429 123 H CB 1.321 30.532 29.762 -0.917 0.000 1.429 123 H HN 0.313 nan 8.280 nan 0.000 0.585 124 P HA -0.146 nan 4.420 nan 0.000 0.217 124 P C 0.427 177.828 177.300 0.167 0.000 1.148 124 P CA 1.485 64.608 63.100 0.038 0.000 0.828 124 P CB 0.269 31.948 31.700 -0.036 0.000 0.783 125 R N -2.123 118.598 120.500 0.367 0.000 2.546 125 R HA 0.124 4.406 4.340 -0.096 0.000 0.320 125 R C 0.205 176.552 176.300 0.078 0.000 1.021 125 R CA -0.746 55.452 56.100 0.164 0.000 1.088 125 R CB -0.373 29.998 30.300 0.118 0.000 1.278 125 R HN 0.088 nan 8.270 nan 0.000 0.557 126 Y N 2.664 122.970 120.300 0.011 0.000 2.852 126 Y HA -0.135 4.357 4.550 -0.095 0.000 0.343 126 Y C 0.097 175.977 175.900 -0.034 0.000 1.280 126 Y CA -0.257 57.835 58.100 -0.013 0.000 1.604 126 Y CB -0.054 38.465 38.460 0.098 0.000 1.216 126 Y HN -0.039 nan 8.280 nan 0.000 0.541 127 N N 8.538 127.094 118.700 -0.239 0.000 3.083 127 N HA 0.022 4.704 4.740 -0.096 0.000 0.260 127 N C 0.716 175.871 175.510 -0.591 0.000 1.163 127 N CA -0.373 52.394 53.050 -0.472 0.000 1.060 127 N CB -0.311 38.000 38.487 -0.294 0.000 1.345 127 N HN 0.878 nan 8.380 nan 0.000 0.515 128 W N 2.114 122.899 121.300 -0.857 0.000 2.595 128 W HA 0.075 4.678 4.660 -0.096 0.000 0.257 128 W C 0.769 177.096 176.519 -0.319 0.000 1.267 128 W CA -0.307 56.685 57.345 -0.588 0.000 1.300 128 W CB -0.265 28.825 29.460 -0.618 0.000 1.120 128 W HN 0.278 nan 8.180 nan 0.000 0.618 129 R N 0.723 120.732 120.500 -0.819 0.000 2.115 129 R HA -0.062 4.220 4.340 -0.096 0.000 0.226 129 R C 2.112 178.201 176.300 -0.352 0.000 1.100 129 R CA 1.709 57.397 56.100 -0.687 0.000 0.980 129 R CB -0.025 29.712 30.300 -0.937 0.000 0.875 129 R HN 0.303 nan 8.270 nan 0.000 0.445 130 E N -0.159 119.834 120.200 -0.345 0.000 2.307 130 E HA -0.035 4.257 4.350 -0.096 0.000 0.192 130 E C 0.145 176.571 176.600 -0.290 0.000 0.967 130 E CA 0.470 56.706 56.400 -0.273 0.000 1.042 130 E CB 0.509 30.053 29.700 -0.259 0.000 1.126 130 E HN 0.261 nan 8.360 nan 0.000 0.484 131 N N 0.158 118.670 118.700 -0.313 0.000 2.217 131 N HA 0.090 4.772 4.740 -0.096 0.000 0.239 131 N C -0.043 175.217 175.510 -0.416 0.000 1.330 131 N CA -0.015 52.774 53.050 -0.436 0.000 0.838 131 N CB 0.189 38.469 38.487 -0.346 0.000 1.287 131 N HN 0.293 nan 8.380 nan 0.000 0.498 132 L N -0.404 120.681 121.223 -0.230 0.000 4.040 132 L HA -0.239 4.043 4.340 -0.096 0.000 0.410 132 L C -0.487 176.452 176.870 0.115 0.000 1.187 132 L CA 0.794 55.644 54.840 0.017 0.000 0.956 132 L CB -1.808 40.224 42.059 -0.046 0.000 2.022 132 L HN 0.247 nan 8.230 nan 0.000 0.897 133 D N 1.507 121.914 120.400 0.011 0.000 2.488 133 D HA 0.151 4.733 4.640 -0.096 0.000 0.238 133 D C 0.941 177.268 176.300 0.045 0.000 1.138 133 D CA 0.502 54.512 54.000 0.017 0.000 0.873 133 D CB 0.417 41.181 40.800 -0.061 0.000 1.183 133 D HN 0.211 nan 8.370 nan 0.000 0.458 134 R N 1.645 122.132 120.500 -0.022 0.000 3.336 134 R HA -0.213 4.069 4.340 -0.096 0.000 0.260 134 R C -0.764 175.512 176.300 -0.040 0.000 1.032 134 R CA 0.472 56.480 56.100 -0.154 0.000 0.693 134 R CB -1.707 28.299 30.300 -0.489 0.000 1.134 134 R HN 0.433 nan 8.270 nan 0.000 0.433 135 D N 1.433 121.864 120.400 0.052 0.000 2.508 135 D HA 0.341 4.923 4.640 -0.096 0.000 0.224 135 D C -0.194 176.080 176.300 -0.043 0.000 1.171 135 D CA 0.148 54.151 54.000 0.005 0.000 1.006 135 D CB 0.156 41.065 40.800 0.181 0.000 1.073 135 D HN 0.398 nan 8.370 nan 0.000 0.513 136 I N 1.121 121.613 120.570 -0.129 0.000 2.775 136 I HA 0.662 4.774 4.170 -0.096 0.000 0.295 136 I C -1.827 174.304 176.117 0.023 0.000 1.287 136 I CA -0.613 60.689 61.300 0.004 0.000 1.029 136 I CB 1.749 39.805 38.000 0.093 0.000 1.282 136 I HN 0.284 nan 8.210 nan 0.000 0.426 137 A N 7.055 129.991 122.820 0.193 0.000 2.572 137 A HA 0.820 5.082 4.320 -0.096 0.000 0.295 137 A C -2.092 175.744 177.584 0.421 0.000 1.072 137 A CA -0.520 51.709 52.037 0.320 0.000 0.691 137 A CB 1.778 20.877 19.000 0.164 0.000 1.291 137 A HN 0.631 nan 8.150 nan 0.000 0.404 138 L N 1.189 122.727 121.223 0.526 0.000 2.342 138 L HA 0.727 5.009 4.340 -0.096 0.000 0.271 138 L C -0.519 176.666 176.870 0.524 0.000 1.008 138 L CA -0.389 54.745 54.840 0.490 0.000 0.818 138 L CB 2.019 44.305 42.059 0.379 0.000 1.296 138 L HN 0.769 nan 8.230 nan 0.000 0.427 139 M N 3.258 123.146 119.600 0.480 0.000 2.151 139 M HA 0.381 4.803 4.480 -0.096 0.000 0.290 139 M C -0.853 175.501 176.300 0.090 0.000 0.965 139 M CA -0.485 54.974 55.300 0.265 0.000 0.930 139 M CB 2.189 34.882 32.600 0.155 0.000 1.560 139 M HN 0.340 nan 8.290 nan 0.000 0.438 140 K N 4.046 124.330 120.400 -0.194 0.000 2.258 140 K HA 0.559 4.821 4.320 -0.096 0.000 0.284 140 K C -1.042 175.354 176.600 -0.341 0.000 1.051 140 K CA -0.407 55.463 56.287 -0.695 0.000 0.923 140 K CB 0.860 32.853 32.500 -0.845 0.000 1.046 140 K HN 0.724 nan 8.250 nan 0.000 0.474 141 L N 4.761 125.798 121.223 -0.310 0.000 2.417 141 L HA 0.112 4.395 4.340 -0.096 0.000 0.268 141 L C 1.655 178.435 176.870 -0.151 0.000 1.158 141 L CA -0.556 54.188 54.840 -0.160 0.000 0.819 141 L CB 0.676 42.675 42.059 -0.101 0.000 1.112 141 L HN 0.682 nan 8.230 nan 0.000 0.458 142 K N 1.510 121.853 120.400 -0.094 0.000 2.074 142 K HA -0.088 4.175 4.320 -0.096 0.000 0.209 142 K C 0.071 176.629 176.600 -0.070 0.000 1.048 142 K CA 1.632 57.874 56.287 -0.074 0.000 0.926 142 K CB -0.007 32.465 32.500 -0.048 0.000 0.713 142 K HN 0.544 nan 8.250 nan 0.000 0.444 143 K N 0.364 120.726 120.400 -0.064 0.000 2.469 143 K HA 0.304 4.566 4.320 -0.096 0.000 0.254 143 K C -2.690 173.874 176.600 -0.061 0.000 0.939 143 K CA -1.988 54.265 56.287 -0.056 0.000 0.812 143 K CB 2.084 34.561 32.500 -0.039 0.000 1.301 143 K HN -0.129 nan 8.250 nan 0.000 0.433 144 P HA -0.058 nan 4.420 nan 0.000 0.265 144 P C -0.484 176.771 177.300 -0.075 0.000 1.187 144 P CA -0.262 62.791 63.100 -0.077 0.000 0.766 144 P CB 0.703 32.348 31.700 -0.093 0.000 0.820 145 V N 2.492 122.366 119.914 -0.068 0.000 2.539 145 V HA 0.522 4.584 4.120 -0.096 0.000 0.292 145 V C 0.078 176.079 176.094 -0.154 0.000 1.045 145 V CA -0.713 61.565 62.300 -0.037 0.000 0.945 145 V CB 1.186 33.051 31.823 0.070 0.000 0.993 145 V HN 0.771 nan 8.190 nan 0.000 0.464 146 A N 6.379 129.144 122.820 -0.092 0.000 2.366 146 A HA 0.626 4.888 4.320 -0.096 0.000 0.272 146 A C -0.421 177.188 177.584 0.042 0.000 1.135 146 A CA -0.307 51.654 52.037 -0.128 0.000 0.804 146 A CB -0.098 18.876 19.000 -0.042 0.000 1.064 146 A HN 0.653 nan 8.150 nan 0.000 0.499 147 F N 1.758 121.744 119.950 0.060 0.000 2.450 147 F HA 0.473 4.940 4.527 -0.100 0.000 0.339 147 F C 1.331 177.179 175.800 0.080 0.000 1.146 147 F CA 0.112 58.164 58.000 0.087 0.000 1.267 147 F CB 0.817 39.883 39.000 0.110 0.000 1.178 147 F HN 0.761 nan 8.300 nan 0.000 0.585 148 S N -0.358 115.512 115.700 0.284 0.000 2.843 148 S HA 0.342 4.755 4.470 -0.096 0.000 0.301 148 S C 0.150 174.728 174.600 -0.036 0.000 1.206 148 S CA -0.729 57.540 58.200 0.115 0.000 0.875 148 S CB 1.144 64.423 63.200 0.132 0.000 1.248 148 S HN 0.342 nan 8.310 nan 0.000 0.555 149 D N 0.026 120.262 120.400 -0.274 0.000 2.263 149 D HA 0.035 4.618 4.640 -0.096 0.000 0.208 149 D C 0.704 176.638 176.300 -0.609 0.000 0.971 149 D CA 1.523 55.188 54.000 -0.558 0.000 0.867 149 D CB -0.285 39.959 40.800 -0.926 0.000 0.929 149 D HN 0.596 nan 8.370 nan 0.000 0.492 150 Y N -0.753 119.533 120.300 -0.023 0.000 2.467 150 Y HA 0.384 4.899 4.550 -0.059 0.000 0.250 150 Y C 0.583 176.469 175.900 -0.024 0.000 1.155 150 Y CA -0.219 57.853 58.100 -0.047 0.000 1.249 150 Y CB 0.864 39.305 38.460 -0.031 0.000 1.146 150 Y HN -0.203 nan 8.280 nan 0.000 0.524 151 I N 0.258 120.904 120.570 0.127 0.000 2.534 151 I HA 0.352 4.465 4.170 -0.096 0.000 0.286 151 I C -1.394 174.815 176.117 0.153 0.000 1.094 151 I CA -0.541 60.858 61.300 0.165 0.000 1.055 151 I CB 1.886 40.033 38.000 0.245 0.000 1.225 151 I HN 0.036 nan 8.210 nan 0.000 0.435 152 H N 6.851 125.868 119.070 -0.087 0.000 3.140 152 H HA 0.389 4.887 4.556 -0.098 0.000 0.336 152 H C -3.030 172.256 175.328 -0.071 0.000 1.142 152 H CA -0.799 55.072 56.048 -0.295 0.000 1.308 152 H CB 2.971 32.620 29.762 -0.188 0.000 1.970 152 H HN 0.187 nan 8.280 nan 0.000 0.521 153 P HA 0.214 nan 4.420 nan 0.000 0.281 153 P C -0.835 176.498 177.300 0.054 0.000 1.249 153 P CA -0.541 62.487 63.100 -0.121 0.000 0.810 153 P CB 1.536 33.089 31.700 -0.246 0.000 1.008 154 V N 2.069 121.948 119.914 -0.058 0.000 2.863 154 V HA 0.304 4.366 4.120 -0.096 0.000 0.307 154 V C -0.271 175.632 176.094 -0.318 0.000 1.061 154 V CA -0.478 61.497 62.300 -0.541 0.000 1.024 154 V CB 1.104 32.274 31.823 -1.088 0.000 1.049 154 V HN 0.671 nan 8.190 nan 0.000 0.471 155 C N 5.106 124.168 119.300 -0.397 0.000 2.459 155 C HA 0.498 4.900 4.460 -0.096 0.000 0.374 155 C C 0.182 175.132 174.990 -0.067 0.000 1.241 155 C CA -0.857 57.982 59.018 -0.299 0.000 2.352 155 C CB 0.043 27.355 27.740 -0.712 0.000 2.490 155 C HN 0.728 nan 8.230 nan 0.000 0.583 156 L N 4.220 125.496 121.223 0.088 0.000 2.307 156 L HA 0.411 4.693 4.340 -0.096 0.000 0.282 156 L C -1.845 175.245 176.870 0.366 0.000 1.051 156 L CA -1.347 53.619 54.840 0.210 0.000 0.804 156 L CB 1.294 43.446 42.059 0.155 0.000 1.197 156 L HN 0.467 nan 8.230 nan 0.000 0.431 157 P HA 0.108 nan 4.420 nan 0.000 0.275 157 P C -1.466 175.912 177.300 0.129 0.000 1.228 157 P CA -0.419 62.770 63.100 0.150 0.000 0.786 157 P CB 0.901 32.629 31.700 0.046 0.000 0.927 158 D N 0.247 120.610 120.400 -0.062 0.000 2.478 158 D HA 0.245 4.827 4.640 -0.096 0.000 0.263 158 D C 1.458 177.440 176.300 -0.529 0.000 1.153 158 D CA -0.879 53.077 54.000 -0.073 0.000 1.038 158 D CB 0.786 41.559 40.800 -0.044 0.000 1.120 158 D HN 0.230 nan 8.370 nan 0.000 0.564 159 R N -0.475 119.700 120.500 -0.543 0.000 2.091 159 R HA -0.200 4.082 4.340 -0.096 0.000 0.238 159 R C 1.333 177.303 176.300 -0.549 0.000 1.136 159 R CA 1.561 57.137 56.100 -0.874 0.000 0.959 159 R CB -0.093 30.086 30.300 -0.202 0.000 0.856 159 R HN 0.482 nan 8.270 nan 0.000 0.437 160 E N -0.363 119.628 120.200 -0.348 0.000 2.047 160 E HA -0.106 4.186 4.350 -0.096 0.000 0.191 160 E C 1.982 178.387 176.600 -0.326 0.000 0.987 160 E CA 1.996 58.221 56.400 -0.291 0.000 0.799 160 E CB -0.404 29.146 29.700 -0.249 0.000 0.752 160 E HN 0.315 nan 8.360 nan 0.000 0.449 161 T N 0.720 115.050 114.554 -0.373 0.000 2.684 161 T HA -0.195 4.097 4.350 -0.096 0.000 0.267 161 T C 1.961 176.465 174.700 -0.327 0.000 1.036 161 T CA 1.562 63.427 62.100 -0.392 0.000 1.148 161 T CB -0.503 67.979 68.868 -0.643 0.000 0.863 161 T HN 0.297 nan 8.240 nan 0.000 0.436 162 A N 1.571 124.149 122.820 -0.403 0.000 1.883 162 A HA 0.075 4.337 4.320 -0.096 0.000 0.217 162 A C 2.672 180.114 177.584 -0.237 0.000 1.186 162 A CA 2.050 53.894 52.037 -0.322 0.000 0.624 162 A CB -1.228 17.500 19.000 -0.453 0.000 0.822 162 A HN 0.524 nan 8.150 nan 0.000 0.444 163 A N -1.074 121.594 122.820 -0.254 0.000 1.877 163 A HA -0.119 4.143 4.320 -0.096 0.000 0.216 163 A C 2.504 180.005 177.584 -0.138 0.000 1.186 163 A CA 2.244 54.180 52.037 -0.169 0.000 0.620 163 A CB -1.010 17.895 19.000 -0.160 0.000 0.822 163 A HN 0.536 nan 8.150 nan 0.000 0.443 164 S N -1.066 114.562 115.700 -0.121 0.000 2.383 164 S HA 0.000 4.412 4.470 -0.096 0.000 0.227 164 S C 1.745 176.380 174.600 0.058 0.000 1.026 164 S CA 1.430 59.627 58.200 -0.005 0.000 0.981 164 S CB -0.279 62.945 63.200 0.040 0.000 0.818 164 S HN 0.479 nan 8.310 nan 0.000 0.472 165 L N 0.212 121.432 121.223 -0.004 0.000 2.470 165 L HA 0.353 4.635 4.340 -0.096 0.000 0.219 165 L C 0.330 177.164 176.870 -0.060 0.000 1.071 165 L CA 0.155 55.043 54.840 0.080 0.000 0.850 165 L CB 0.037 42.114 42.059 0.029 0.000 1.040 165 L HN 0.171 nan 8.230 nan 0.000 0.475 166 L N 2.030 123.131 121.223 -0.203 0.000 2.384 166 L HA 0.151 4.433 4.340 -0.096 0.000 0.258 166 L C -0.442 176.208 176.870 -0.366 0.000 1.266 166 L CA 0.329 54.971 54.840 -0.331 0.000 1.162 166 L CB -0.110 41.731 42.059 -0.364 0.000 1.375 166 L HN 0.297 nan 8.230 nan 0.000 0.420 167 Q N 1.276 120.790 119.800 -0.477 0.000 2.389 167 Q HA 0.553 4.835 4.340 -0.096 0.000 0.277 167 Q C -0.361 175.389 176.000 -0.417 0.000 1.082 167 Q CA -0.872 54.600 55.803 -0.551 0.000 0.810 167 Q CB 2.787 30.968 28.738 -0.928 0.000 1.374 167 Q HN 0.569 nan 8.270 nan 0.000 0.422 168 A N 0.734 123.391 122.820 -0.272 0.000 2.584 168 A HA 0.365 4.628 4.320 -0.096 0.000 0.239 168 A C 1.220 178.759 177.584 -0.074 0.000 1.043 168 A CA 1.418 53.362 52.037 -0.155 0.000 0.756 168 A CB -0.706 18.223 19.000 -0.119 0.000 0.963 168 A HN 1.080 nan 8.150 nan 0.000 0.511 169 G N 0.967 109.769 108.800 0.003 0.000 2.383 169 G HA2 -0.247 3.655 3.960 -0.096 0.000 0.229 169 G HA3 -0.247 3.655 3.960 -0.096 0.000 0.229 169 G C 0.203 175.228 174.900 0.209 0.000 1.089 169 G CA 0.360 45.521 45.100 0.101 0.000 0.640 169 G HN 0.865 nan 8.290 nan 0.000 0.510 170 Y N 2.268 122.535 120.300 -0.055 0.000 2.610 170 Y HA 0.480 4.972 4.550 -0.096 0.000 0.332 170 Y C 1.244 177.125 175.900 -0.032 0.000 1.201 170 Y CA -0.256 57.812 58.100 -0.053 0.000 1.465 170 Y CB 0.486 38.903 38.460 -0.072 0.000 1.283 170 Y HN 0.182 nan 8.280 nan 0.000 0.563 171 K N 1.909 122.356 120.400 0.078 0.000 2.159 171 K HA 0.627 4.890 4.320 -0.096 0.000 0.266 171 K C 0.348 176.941 176.600 -0.012 0.000 0.975 171 K CA -0.536 55.772 56.287 0.035 0.000 0.865 171 K CB 1.507 34.007 32.500 0.000 0.000 1.087 171 K HN 0.858 nan 8.250 nan 0.000 0.446 172 G N 1.253 109.988 108.800 -0.109 0.000 2.932 172 G HA2 0.528 4.431 3.960 -0.096 0.000 0.283 172 G HA3 0.528 4.431 3.960 -0.096 0.000 0.283 172 G C -1.289 173.240 174.900 -0.617 0.000 1.336 172 G CA -0.617 44.102 45.100 -0.636 0.000 1.056 172 G HN 0.523 nan 8.290 nan 0.000 0.522 173 R N -0.659 119.446 120.500 -0.659 0.000 2.561 173 R HA 0.613 4.895 4.340 -0.096 0.000 0.297 173 R C -1.629 174.498 176.300 -0.288 0.000 0.969 173 R CA -0.429 55.494 56.100 -0.294 0.000 0.879 173 R CB 2.109 32.371 30.300 -0.062 0.000 1.178 173 R HN 0.332 nan 8.270 nan 0.000 0.445 174 V N 3.083 122.927 119.914 -0.117 0.000 2.628 174 V HA 0.549 4.611 4.120 -0.096 0.000 0.306 174 V C -0.253 175.837 176.094 -0.007 0.000 1.045 174 V CA -0.620 61.690 62.300 0.015 0.000 0.905 174 V CB 2.037 33.961 31.823 0.167 0.000 0.997 174 V HN 1.003 nan 8.190 nan 0.000 0.436 175 T N 0.323 114.869 114.554 -0.014 0.000 2.906 175 T HA 0.964 5.256 4.350 -0.096 0.000 0.295 175 T C -0.188 174.422 174.700 -0.150 0.000 1.061 175 T CA -0.398 61.629 62.100 -0.122 0.000 1.000 175 T CB 2.131 70.888 68.868 -0.185 0.000 1.103 175 T HN 1.461 nan 8.240 nan 0.000 0.486 176 G N -0.296 108.324 108.800 -0.300 0.000 2.325 176 G HA2 0.377 4.279 3.960 -0.096 0.000 0.297 176 G HA3 0.377 4.279 3.960 -0.096 0.000 0.297 176 G C -1.112 173.587 174.900 -0.335 0.000 1.448 176 G CA -0.889 44.030 45.100 -0.301 0.000 0.838 176 G HN 0.679 nan 8.290 nan 0.000 0.579 177 W N 1.210 122.532 121.300 0.036 0.000 3.325 177 W HA 0.359 4.963 4.660 -0.093 0.000 0.370 177 W C 1.176 177.718 176.519 0.039 0.000 1.169 177 W CA -0.099 57.259 57.345 0.022 0.000 1.874 177 W CB 0.623 30.095 29.460 0.019 0.000 1.076 177 W HN 0.804 nan 8.180 nan 0.000 0.684 178 G N 1.519 110.439 108.800 0.199 0.000 2.684 178 G HA2 -0.035 3.867 3.960 -0.096 0.000 0.255 178 G HA3 -0.035 3.867 3.960 -0.096 0.000 0.255 178 G C 0.331 175.304 174.900 0.121 0.000 1.219 178 G CA -0.493 44.703 45.100 0.160 0.000 0.901 178 G HN -0.062 nan 8.290 nan 0.000 0.548 179 N N -0.735 118.028 118.700 0.105 0.000 2.294 179 N HA -0.053 4.630 4.740 -0.096 0.000 0.248 179 N C 1.337 176.889 175.510 0.070 0.000 1.242 179 N CA 0.045 53.144 53.050 0.082 0.000 0.848 179 N CB 0.784 39.316 38.487 0.073 0.000 1.084 179 N HN 0.362 nan 8.380 nan 0.000 0.457 180 L N 0.475 121.733 121.223 0.058 0.000 2.509 180 L HA 0.068 4.350 4.340 -0.096 0.000 0.222 180 L C 0.672 177.568 176.870 0.044 0.000 1.123 180 L CA 0.665 55.534 54.840 0.048 0.000 0.856 180 L CB -0.273 41.810 42.059 0.041 0.000 0.985 180 L HN 0.595 nan 8.230 nan 0.000 0.456 181 K N -1.230 119.197 120.400 0.045 0.000 2.579 181 K HA 0.369 4.632 4.320 -0.096 0.000 0.284 181 K C -0.869 175.757 176.600 0.043 0.000 0.990 181 K CA -0.874 55.438 56.287 0.041 0.000 0.880 181 K CB 1.762 34.282 32.500 0.033 0.000 1.488 181 K HN -0.222 nan 8.250 nan 0.000 0.425 186 Q N 1.091 120.920 119.800 0.049 0.000 2.375 186 Q HA 0.530 4.812 4.340 -0.096 0.000 0.271 186 Q C -2.682 173.358 176.000 0.068 0.000 1.074 186 Q CA -1.885 53.958 55.803 0.067 0.000 0.808 186 Q CB 3.138 31.919 28.738 0.070 0.000 1.327 186 Q HN 0.146 nan 8.270 nan 0.000 0.441 187 P HA 0.056 nan 4.420 nan 0.000 0.276 187 P C -0.146 177.207 177.300 0.088 0.000 1.244 187 P CA -0.326 62.820 63.100 0.076 0.000 0.801 187 P CB 1.424 33.169 31.700 0.076 0.000 1.006 188 S N 0.003 115.737 115.700 0.057 0.000 2.478 188 S HA 0.125 4.538 4.470 -0.096 0.000 0.222 188 S C 0.871 175.501 174.600 0.049 0.000 1.008 188 S CA 0.168 58.397 58.200 0.047 0.000 0.928 188 S CB -0.107 63.110 63.200 0.028 0.000 0.781 188 S HN 0.304 nan 8.310 nan 0.000 0.518 189 V N 1.382 121.309 119.914 0.021 0.000 3.040 189 V HA 0.470 4.533 4.120 -0.096 0.000 0.312 189 V C -0.531 175.494 176.094 -0.114 0.000 1.115 189 V CA -1.274 60.954 62.300 -0.121 0.000 0.998 189 V CB 2.044 33.701 31.823 -0.276 0.000 1.042 189 V HN 0.447 nan 8.190 nan 0.000 0.433 190 L N 3.806 124.858 121.223 -0.285 0.000 2.578 190 L HA 0.109 4.391 4.340 -0.096 0.000 0.279 190 L C 0.129 176.777 176.870 -0.370 0.000 1.227 190 L CA 1.036 55.498 54.840 -0.629 0.000 0.900 190 L CB 0.205 41.854 42.059 -0.684 0.000 1.144 190 L HN 0.612 nan 8.230 nan 0.000 0.496 191 Q N 3.925 123.520 119.800 -0.342 0.000 2.226 191 Q HA 0.568 4.851 4.340 -0.096 0.000 0.256 191 Q C -0.994 174.906 176.000 -0.166 0.000 0.962 191 Q CA -0.519 55.177 55.803 -0.177 0.000 0.887 191 Q CB 2.289 30.966 28.738 -0.102 0.000 1.282 191 Q HN 0.568 nan 8.270 nan 0.000 0.449 192 V N 1.342 121.199 119.914 -0.095 0.000 2.789 192 V HA 0.770 4.832 4.120 -0.096 0.000 0.311 192 V C -1.454 174.627 176.094 -0.023 0.000 1.073 192 V CA -0.676 61.580 62.300 -0.074 0.000 0.921 192 V CB 2.300 34.075 31.823 -0.080 0.000 1.009 192 V HN 0.537 nan 8.190 nan 0.000 0.426 193 V N 5.903 125.814 119.914 -0.005 0.000 2.932 193 V HA 0.662 4.724 4.120 -0.096 0.000 0.307 193 V C -1.345 174.763 176.094 0.024 0.000 1.147 193 V CA -0.681 61.639 62.300 0.034 0.000 0.951 193 V CB 2.715 34.578 31.823 0.067 0.000 1.031 193 V HN 0.989 nan 8.190 nan 0.000 0.426 194 N N 5.615 124.346 118.700 0.052 0.000 2.400 194 N HA 0.767 5.449 4.740 -0.096 0.000 0.288 194 N C -1.225 174.310 175.510 0.042 0.000 1.024 194 N CA -0.203 52.863 53.050 0.026 0.000 0.894 194 N CB 1.958 40.476 38.487 0.052 0.000 1.173 194 N HN 0.604 nan 8.380 nan 0.000 0.487 195 L N 1.995 123.194 121.223 -0.040 0.000 2.434 195 L HA 0.540 4.822 4.340 -0.096 0.000 0.260 195 L C -2.550 174.257 176.870 -0.106 0.000 0.983 195 L CA -1.974 52.776 54.840 -0.149 0.000 0.820 195 L CB 3.083 45.125 42.059 -0.028 0.000 1.361 195 L HN 0.249 nan 8.230 nan 0.000 0.410 196 P HA 0.226 nan 4.420 nan 0.000 0.284 196 P C -0.640 176.635 177.300 -0.042 0.000 1.253 196 P CA -0.476 62.565 63.100 -0.099 0.000 0.800 196 P CB 0.580 32.194 31.700 -0.144 0.000 0.961 197 I N 2.443 123.009 120.570 -0.006 0.000 2.752 197 I HA 0.030 4.142 4.170 -0.096 0.000 0.287 197 I C 0.603 176.647 176.117 -0.122 0.000 1.188 197 I CA 0.015 61.257 61.300 -0.095 0.000 1.427 197 I CB -0.164 37.717 38.000 -0.197 0.000 1.365 197 I HN 0.089 nan 8.210 nan 0.000 0.585 198 V N 5.859 125.673 119.914 -0.167 0.000 2.667 198 V HA 0.231 4.294 4.120 -0.096 0.000 0.308 198 V C 0.074 176.049 176.094 -0.199 0.000 1.048 198 V CA -1.003 61.158 62.300 -0.232 0.000 0.928 198 V CB 1.892 33.440 31.823 -0.459 0.000 1.004 198 V HN 0.676 nan 8.190 nan 0.000 0.444 199 E N 2.060 122.161 120.200 -0.165 0.000 2.442 199 E HA 0.030 4.322 4.350 -0.096 0.000 0.262 199 E C 1.094 177.630 176.600 -0.106 0.000 1.004 199 E CA 0.170 56.501 56.400 -0.116 0.000 0.928 199 E CB 0.345 29.994 29.700 -0.084 0.000 0.937 199 E HN 0.533 nan 8.360 nan 0.000 0.446 200 R N 4.139 124.607 120.500 -0.054 0.000 2.096 200 R HA -0.154 4.129 4.340 -0.096 0.000 0.240 200 R C -0.850 175.454 176.300 0.007 0.000 1.139 200 R CA 1.719 57.816 56.100 -0.005 0.000 0.952 200 R CB -0.912 29.403 30.300 0.025 0.000 0.854 200 R HN 0.461 nan 8.270 nan 0.000 0.436 201 P HA -0.121 nan 4.420 nan 0.000 0.216 201 P C 1.219 178.525 177.300 0.010 0.000 1.150 201 P CA 1.116 64.224 63.100 0.012 0.000 0.837 201 P CB 0.044 31.747 31.700 0.004 0.000 0.786 202 V N -0.784 119.108 119.914 -0.037 0.000 2.427 202 V HA -0.254 3.808 4.120 -0.096 0.000 0.248 202 V C 2.528 178.574 176.094 -0.080 0.000 1.051 202 V CA 1.837 64.099 62.300 -0.065 0.000 1.048 202 V CB -1.540 30.189 31.823 -0.156 0.000 0.666 202 V HN 0.200 nan 8.190 nan 0.000 0.456 203 c N -0.144 118.387 118.600 -0.115 0.000 2.432 203 c HA -0.155 4.357 4.570 -0.096 0.000 0.277 203 c C 2.779 177.018 174.090 0.249 0.000 1.249 203 c CA 0.968 57.298 56.329 0.001 0.000 1.725 203 c CB -0.935 41.571 42.510 -0.006 0.000 2.028 203 c HN 0.529 nan 8.230 nan 0.000 0.477 204 K N 0.657 121.162 120.400 0.174 0.000 2.032 204 K HA -0.152 4.110 4.320 -0.096 0.000 0.209 204 K C 1.336 178.028 176.600 0.153 0.000 1.048 204 K CA 1.683 58.070 56.287 0.167 0.000 0.927 204 K CB -0.292 32.272 32.500 0.107 0.000 0.712 204 K HN 0.415 nan 8.250 nan 0.000 0.441 205 D N -0.136 120.338 120.400 0.125 0.000 2.378 205 D HA -0.066 4.516 4.640 -0.096 0.000 0.227 205 D C 1.552 177.944 176.300 0.154 0.000 1.012 205 D CA 0.726 54.796 54.000 0.116 0.000 0.905 205 D CB 0.102 40.955 40.800 0.088 0.000 0.895 205 D HN 0.190 nan 8.370 nan 0.000 0.532 206 S N -1.828 114.004 115.700 0.220 0.000 2.548 206 S HA 0.071 4.483 4.470 -0.096 0.000 0.215 206 S C 0.934 175.682 174.600 0.247 0.000 0.976 206 S CA -0.114 58.248 58.200 0.269 0.000 0.908 206 S CB 0.551 64.012 63.200 0.435 0.000 0.781 206 S HN 0.079 nan 8.310 nan 0.000 0.519 207 T N 0.063 114.755 114.554 0.230 0.000 2.843 207 T HA 0.493 4.786 4.350 -0.096 0.000 0.302 207 T C -0.135 174.639 174.700 0.124 0.000 1.232 207 T CA -0.832 61.391 62.100 0.205 0.000 1.009 207 T CB 1.607 70.654 68.868 0.298 0.000 1.254 207 T HN 0.145 nan 8.240 nan 0.000 0.504 208 R N 1.158 121.705 120.500 0.079 0.000 2.280 208 R HA 0.302 4.585 4.340 -0.096 0.000 0.195 208 R C 0.679 176.971 176.300 -0.015 0.000 0.935 208 R CA -0.123 55.995 56.100 0.030 0.000 1.033 208 R CB 0.112 30.421 30.300 0.015 0.000 0.964 208 R HN 0.461 nan 8.270 nan 0.000 0.489 209 I N 2.344 122.890 120.570 -0.040 0.000 2.692 209 I HA -0.024 4.088 4.170 -0.096 0.000 0.284 209 I C 0.830 176.891 176.117 -0.094 0.000 1.159 209 I CA 0.099 61.306 61.300 -0.155 0.000 1.423 209 I CB 0.234 38.007 38.000 -0.378 0.000 1.380 209 I HN 0.060 nan 8.210 nan 0.000 0.580 210 R N 6.226 126.653 120.500 -0.120 0.000 2.296 210 R HA 0.247 4.529 4.340 -0.096 0.000 0.323 210 R C -0.609 175.662 176.300 -0.048 0.000 1.067 210 R CA -0.546 55.513 56.100 -0.068 0.000 0.946 210 R CB 0.334 30.587 30.300 -0.077 0.000 0.991 210 R HN 0.375 nan 8.270 nan 0.000 0.448 211 I N 4.283 124.863 120.570 0.018 0.000 2.472 211 I HA 0.153 4.265 4.170 -0.096 0.000 0.290 211 I C 1.044 177.202 176.117 0.069 0.000 1.016 211 I CA -0.090 61.255 61.300 0.075 0.000 1.348 211 I CB 1.099 39.194 38.000 0.159 0.000 1.417 211 I HN 0.716 nan 8.210 nan 0.000 0.521 212 T N 0.173 114.778 114.554 0.084 0.000 2.927 212 T HA 0.361 4.653 4.350 -0.096 0.000 0.286 212 T C 0.565 175.317 174.700 0.088 0.000 1.040 212 T CA -0.646 61.488 62.100 0.057 0.000 1.010 212 T CB 1.740 70.622 68.868 0.023 0.000 1.177 212 T HN 0.433 nan 8.240 nan 0.000 0.546 213 D N 0.508 120.939 120.400 0.051 0.000 2.350 213 D HA -0.027 4.556 4.640 -0.096 0.000 0.216 213 D C 1.027 177.353 176.300 0.044 0.000 0.968 213 D CA 0.611 54.638 54.000 0.046 0.000 0.894 213 D CB -0.138 40.658 40.800 -0.006 0.000 0.909 213 D HN 0.472 nan 8.370 nan 0.000 0.520 214 N N 0.001 118.734 118.700 0.055 0.000 2.370 214 N HA 0.070 4.753 4.740 -0.096 0.000 0.198 214 N C 0.237 175.864 175.510 0.194 0.000 1.156 214 N CA 0.231 53.330 53.050 0.082 0.000 0.839 214 N CB 0.506 38.999 38.487 0.009 0.000 0.989 214 N HN 0.288 nan 8.380 nan 0.000 0.468 215 M N 0.119 119.859 119.600 0.234 0.000 2.572 215 M HA 0.481 4.904 4.480 -0.096 0.000 0.299 215 M C -1.053 175.439 176.300 0.320 0.000 1.205 215 M CA -1.084 54.358 55.300 0.236 0.000 0.876 215 M CB 2.417 35.187 32.600 0.284 0.000 1.728 215 M HN -0.070 nan 8.290 nan 0.000 0.458 216 F N -0.074 119.964 119.950 0.147 0.000 2.629 216 F HA 0.913 5.382 4.527 -0.097 0.000 0.316 216 F C -0.868 174.849 175.800 -0.138 0.000 1.081 216 F CA -1.495 56.505 58.000 -0.000 0.000 0.954 216 F CB 0.865 39.793 39.000 -0.120 0.000 1.337 216 F HN 0.824 nan 8.300 nan 0.000 0.474 217 c N 1.630 120.147 118.600 -0.138 0.000 2.614 217 c HA 1.028 5.540 4.570 -0.096 0.000 0.320 217 c C -0.457 173.528 174.090 -0.176 0.000 1.200 217 c CA -0.042 55.969 56.329 -0.530 0.000 1.700 217 c CB 0.654 42.356 42.510 -1.346 0.000 2.275 217 c HN 1.490 nan 8.230 nan 0.000 0.492 218 A N 1.635 124.412 122.820 -0.072 0.000 2.539 218 A HA 1.059 5.321 4.320 -0.096 0.000 0.296 218 A C -0.130 177.534 177.584 0.133 0.000 1.073 218 A CA 0.271 52.325 52.037 0.029 0.000 0.700 218 A CB 1.307 20.327 19.000 0.033 0.000 1.296 218 A HN 3.004 nan 8.150 nan 0.000 0.405 219 G N -0.766 108.075 108.800 0.069 0.000 2.347 219 G HA2 0.440 4.342 3.960 -0.096 0.000 0.321 219 G HA3 0.440 4.342 3.960 -0.096 0.000 0.321 219 G C -1.672 173.240 174.900 0.020 0.000 1.412 219 G CA -0.931 44.216 45.100 0.079 0.000 0.990 219 G HN 0.878 nan 8.290 nan 0.000 0.637 220 Y N 1.640 122.048 120.300 0.179 0.000 2.299 220 Y HA 0.471 4.963 4.550 -0.097 0.000 0.326 220 Y C 1.468 177.482 175.900 0.189 0.000 1.164 220 Y CA -0.410 57.784 58.100 0.156 0.000 1.234 220 Y CB 1.017 39.528 38.460 0.084 0.000 1.219 220 Y HN 0.310 nan 8.280 nan 0.000 0.497 221 K N 3.599 124.226 120.400 0.378 0.000 2.336 221 K HA 0.064 4.326 4.320 -0.096 0.000 0.262 221 K C -1.937 174.763 176.600 0.166 0.000 0.992 221 K CA -1.326 55.133 56.287 0.287 0.000 0.927 221 K CB 0.103 32.740 32.500 0.229 0.000 0.956 221 K HN 0.351 nan 8.250 nan 0.000 0.495 222 P HA -0.138 nan 4.420 nan 0.000 0.223 222 P C 0.540 177.872 177.300 0.053 0.000 1.151 222 P CA 1.186 64.319 63.100 0.054 0.000 0.787 222 P CB 0.094 31.814 31.700 0.034 0.000 0.788 223 D N -0.282 120.160 120.400 0.070 0.000 2.289 223 D HA -0.132 4.450 4.640 -0.096 0.000 0.207 223 D C 1.510 177.837 176.300 0.045 0.000 0.966 223 D CA 0.769 54.800 54.000 0.052 0.000 0.868 223 D CB -0.810 40.024 40.800 0.057 0.000 0.943 223 D HN 0.113 nan 8.370 nan 0.000 0.514 224 E N -0.217 120.024 120.200 0.068 0.000 2.418 224 E HA 0.075 4.367 4.350 -0.096 0.000 0.197 224 E C 1.516 178.087 176.600 -0.049 0.000 1.026 224 E CA 0.451 56.880 56.400 0.049 0.000 0.862 224 E CB -0.218 29.579 29.700 0.163 0.000 0.799 224 E HN 0.495 nan 8.360 nan 0.000 0.518 225 G N 1.736 110.508 108.800 -0.046 0.000 2.180 225 G HA2 -0.342 3.560 3.960 -0.096 0.000 0.263 225 G HA3 -0.342 3.560 3.960 -0.096 0.000 0.263 225 G C 0.014 174.815 174.900 -0.165 0.000 0.989 225 G CA 0.947 45.999 45.100 -0.079 0.000 0.692 225 G HN 0.204 nan 8.290 nan 0.000 0.526 226 K N -0.637 119.574 120.400 -0.316 0.000 2.340 226 K HA 0.763 5.025 4.320 -0.096 0.000 0.244 226 K C 0.504 176.916 176.600 -0.313 0.000 0.973 226 K CA -0.982 55.018 56.287 -0.478 0.000 0.828 226 K CB 1.812 33.717 32.500 -0.992 0.000 1.226 226 K HN 0.209 nan 8.250 nan 0.000 0.437 227 R N -0.211 120.226 120.500 -0.104 0.000 3.029 227 R HA 0.773 5.055 4.340 -0.096 0.000 0.239 227 R C -0.605 175.836 176.300 0.235 0.000 1.351 227 R CA -1.255 54.907 56.100 0.104 0.000 1.052 227 R CB 1.860 32.189 30.300 0.048 0.000 1.354 227 R HN 0.811 nan 8.270 nan 0.000 0.499 228 G N 0.685 109.601 108.800 0.192 0.000 2.351 228 G HA2 0.251 4.154 3.960 -0.096 0.000 0.472 228 G HA3 0.251 4.154 3.960 -0.096 0.000 0.472 228 G C -2.086 172.902 174.900 0.146 0.000 1.570 228 G CA -0.696 44.507 45.100 0.172 0.000 0.921 228 G HN 0.537 nan 8.290 nan 0.000 0.674 229 D N -0.523 119.949 120.400 0.121 0.000 2.683 229 D HA 0.720 5.302 4.640 -0.096 0.000 0.246 229 D C 0.432 176.804 176.300 0.119 0.000 1.238 229 D CA 0.653 54.724 54.000 0.119 0.000 0.759 229 D CB 1.764 42.612 40.800 0.080 0.000 1.349 229 D HN 1.143 nan 8.370 nan 0.000 0.426 230 A N 0.409 123.312 122.820 0.138 0.000 2.310 230 A HA 0.674 4.936 4.320 -0.096 0.000 0.260 230 A C 0.264 177.901 177.584 0.089 0.000 1.112 230 A CA 0.016 52.124 52.037 0.118 0.000 0.804 230 A CB 0.463 19.542 19.000 0.131 0.000 1.081 230 A HN 0.717 nan 8.150 nan 0.000 0.499 231 c N -1.713 116.944 118.600 0.095 0.000 3.251 231 c HA 0.522 5.034 4.570 -0.096 0.000 0.376 231 c C -0.167 173.995 174.090 0.120 0.000 1.791 231 c CA -0.491 55.896 56.329 0.097 0.000 1.163 231 c CB 0.435 42.996 42.510 0.085 0.000 2.128 231 c HN 1.051 nan 8.230 nan 0.000 0.429 232 E N 0.009 120.283 120.200 0.123 0.000 2.502 232 E HA 0.363 4.655 4.350 -0.096 0.000 0.261 232 E C 1.083 177.772 176.600 0.148 0.000 0.974 232 E CA 1.751 58.238 56.400 0.145 0.000 0.936 232 E CB 0.193 29.964 29.700 0.118 0.000 0.926 232 E HN 1.435 nan 8.360 nan 0.000 0.459 233 G N 4.256 113.160 108.800 0.173 0.000 2.268 233 G HA2 -0.276 3.627 3.960 -0.096 0.000 0.240 233 G HA3 -0.276 3.627 3.960 -0.096 0.000 0.240 233 G C 0.693 175.707 174.900 0.191 0.000 1.010 233 G CA 0.345 45.551 45.100 0.177 0.000 0.618 233 G HN 0.678 nan 8.290 nan 0.000 0.516 234 D N 1.123 121.626 120.400 0.172 0.000 2.323 234 D HA 0.173 4.755 4.640 -0.096 0.000 0.209 234 D C 1.492 177.893 176.300 0.168 0.000 0.973 234 D CA 0.823 54.918 54.000 0.159 0.000 0.874 234 D CB -0.046 40.833 40.800 0.131 0.000 0.930 234 D HN 0.398 nan 8.370 nan 0.000 0.521 235 S N -0.399 115.413 115.700 0.187 0.000 2.571 235 S HA 0.221 4.633 4.470 -0.096 0.000 0.298 235 S C 1.605 176.272 174.600 0.110 0.000 1.280 235 S CA 0.899 59.215 58.200 0.194 0.000 1.052 235 S CB 0.661 64.030 63.200 0.282 0.000 0.799 235 S HN 0.487 nan 8.310 nan 0.000 0.501 236 G N 1.882 110.736 108.800 0.091 0.000 2.212 236 G HA2 -0.214 3.688 3.960 -0.096 0.000 0.266 236 G HA3 -0.214 3.688 3.960 -0.096 0.000 0.266 236 G C 0.438 175.429 174.900 0.152 0.000 0.978 236 G CA 0.125 45.274 45.100 0.083 0.000 0.632 236 G HN 1.155 nan 8.290 nan 0.000 0.537 237 G N 0.455 109.360 108.800 0.175 0.000 2.599 237 G HA2 0.591 4.493 3.960 -0.096 0.000 0.264 237 G HA3 0.591 4.493 3.960 -0.096 0.000 0.264 237 G C -2.050 172.990 174.900 0.233 0.000 1.200 237 G CA -0.379 44.837 45.100 0.193 0.000 0.896 237 G HN 0.304 nan 8.290 nan 0.000 0.536 238 P HA 0.225 nan 4.420 nan 0.000 0.286 238 P C -1.264 176.204 177.300 0.280 0.000 1.269 238 P CA -0.421 62.827 63.100 0.247 0.000 0.787 238 P CB 1.284 33.113 31.700 0.216 0.000 0.920 239 F N 5.848 125.894 119.950 0.160 0.000 2.371 239 F HA 0.352 4.822 4.527 -0.095 0.000 0.363 239 F C -0.377 175.490 175.800 0.111 0.000 1.122 239 F CA -0.610 57.439 58.000 0.081 0.000 1.129 239 F CB 0.540 39.491 39.000 -0.082 0.000 1.173 239 F HN 0.151 nan 8.300 nan 0.000 0.489 240 V N 4.721 124.564 119.914 -0.119 0.000 2.919 240 V HA 0.718 4.780 4.120 -0.096 0.000 0.316 240 V C -0.626 175.501 176.094 0.056 0.000 1.077 240 V CA -0.974 61.371 62.300 0.075 0.000 0.977 240 V CB 2.021 33.938 31.823 0.157 0.000 1.039 240 V HN 0.815 nan 8.190 nan 0.000 0.441 241 M N 2.631 122.352 119.600 0.201 0.000 2.518 241 M HA 0.546 4.969 4.480 -0.096 0.000 0.300 241 M C -0.882 175.375 176.300 -0.072 0.000 1.175 241 M CA -0.600 54.746 55.300 0.076 0.000 0.890 241 M CB 2.721 35.350 32.600 0.049 0.000 1.710 241 M HN 0.803 nan 8.290 nan 0.000 0.453 242 K N 1.421 121.522 120.400 -0.498 0.000 2.234 242 K HA 0.360 4.622 4.320 -0.096 0.000 0.277 242 K C -0.355 176.011 176.600 -0.390 0.000 1.038 242 K CA -0.205 55.579 56.287 -0.839 0.000 0.888 242 K CB 1.349 32.914 32.500 -1.559 0.000 1.091 242 K HN 0.670 nan 8.250 nan 0.000 0.467 243 S N 5.610 121.212 115.700 -0.164 0.000 2.515 243 S HA 0.109 4.521 4.470 -0.096 0.000 0.285 243 S C -1.350 173.125 174.600 -0.208 0.000 1.265 243 S CA -1.309 56.853 58.200 -0.065 0.000 1.079 243 S CB 0.631 63.947 63.200 0.194 0.000 0.877 243 S HN 0.622 nan 8.310 nan 0.000 0.493 244 P HA 0.002 nan 4.420 nan 0.000 0.229 244 P C 0.749 177.766 177.300 -0.471 0.000 1.160 244 P CA 0.797 63.601 63.100 -0.494 0.000 0.777 244 P CB -0.034 31.262 31.700 -0.672 0.000 0.814 245 F N 1.900 121.807 119.950 -0.071 0.000 2.270 245 F HA -0.008 4.462 4.527 -0.096 0.000 0.295 245 F C 1.813 177.596 175.800 -0.028 0.000 1.087 245 F CA 1.269 59.240 58.000 -0.048 0.000 1.365 245 F CB -1.019 37.952 39.000 -0.050 0.000 1.056 245 F HN 0.078 nan 8.300 nan 0.000 0.506 246 N N -2.184 116.610 118.700 0.157 0.000 2.143 246 N HA 0.039 4.721 4.740 -0.096 0.000 0.229 246 N C -0.307 175.228 175.510 0.042 0.000 1.294 246 N CA 0.030 53.144 53.050 0.106 0.000 0.883 246 N CB -0.606 37.968 38.487 0.144 0.000 1.148 246 N HN -0.070 nan 8.380 nan 0.000 0.511 247 N N 0.022 118.709 118.700 -0.022 0.000 2.753 247 N HA -0.190 4.492 4.740 -0.096 0.000 0.251 247 N C -0.891 174.549 175.510 -0.116 0.000 1.097 247 N CA 0.624 53.615 53.050 -0.097 0.000 0.786 247 N CB -1.178 37.273 38.487 -0.061 0.000 1.137 247 N HN 0.566 nan 8.380 nan 0.000 0.566 248 R N -0.857 119.605 120.500 -0.064 0.000 2.486 248 R HA 0.324 4.606 4.340 -0.096 0.000 0.286 248 R C -0.222 175.955 176.300 -0.205 0.000 0.999 248 R CA -0.507 55.528 56.100 -0.108 0.000 0.993 248 R CB 0.624 30.818 30.300 -0.176 0.000 1.084 248 R HN 0.075 nan 8.270 nan 0.000 0.487 249 W N 2.266 123.458 121.300 -0.179 0.000 2.316 249 W HA 0.236 4.842 4.660 -0.090 0.000 0.311 249 W C -0.457 175.773 176.519 -0.481 0.000 1.217 249 W CA 0.116 57.323 57.345 -0.230 0.000 1.199 249 W CB 0.518 29.816 29.460 -0.270 0.000 1.202 249 W HN 0.412 nan 8.180 nan 0.000 0.528 250 Y N 1.355 121.660 120.300 0.009 0.000 2.425 250 Y HA 0.202 4.695 4.550 -0.095 0.000 0.344 250 Y C 0.135 176.025 175.900 -0.016 0.000 0.969 250 Y CA -1.356 56.721 58.100 -0.039 0.000 1.052 250 Y CB 1.836 40.292 38.460 -0.007 0.000 1.215 250 Y HN 0.299 nan 8.280 nan 0.000 0.451 251 Q N 3.401 123.261 119.800 0.100 0.000 2.323 251 Q HA 0.185 4.467 4.340 -0.096 0.000 0.257 251 Q C 0.044 176.190 176.000 0.244 0.000 1.022 251 Q CA -0.266 55.618 55.803 0.135 0.000 0.919 251 Q CB 0.636 29.416 28.738 0.070 0.000 1.220 251 Q HN 0.758 nan 8.270 nan 0.000 0.427 252 M N 2.085 121.878 119.600 0.323 0.000 2.534 252 M HA 0.290 4.712 4.480 -0.096 0.000 0.263 252 M C 0.667 177.195 176.300 0.381 0.000 1.152 252 M CA 0.488 55.960 55.300 0.286 0.000 1.145 252 M CB 0.302 33.027 32.600 0.208 0.000 1.333 252 M HN 0.578 nan 8.290 nan 0.000 0.477 253 G N 0.390 109.470 108.800 0.466 0.000 2.672 253 G HA2 0.734 4.636 3.960 -0.096 0.000 0.292 253 G HA3 0.734 4.636 3.960 -0.096 0.000 0.292 253 G C -1.492 173.614 174.900 0.342 0.000 1.375 253 G CA -0.553 44.764 45.100 0.361 0.000 0.890 253 G HN 0.122 nan 8.290 nan 0.000 0.476 254 I N 0.784 121.517 120.570 0.272 0.000 2.466 254 I HA 0.244 4.356 4.170 -0.096 0.000 0.289 254 I C 0.101 176.365 176.117 0.244 0.000 1.026 254 I CA -1.051 60.408 61.300 0.266 0.000 1.078 254 I CB 2.313 40.428 38.000 0.191 0.000 1.249 254 I HN 0.153 nan 8.210 nan 0.000 0.429 255 V N 5.246 125.323 119.914 0.272 0.000 2.539 255 V HA -0.078 3.984 4.120 -0.096 0.000 0.300 255 V C 0.829 176.944 176.094 0.034 0.000 1.019 255 V CA 0.885 63.219 62.300 0.057 0.000 1.160 255 V CB 0.574 32.489 31.823 0.154 0.000 0.901 255 V HN 0.985 nan 8.190 nan 0.000 0.481 256 S N 5.223 120.841 115.700 -0.136 0.000 3.214 256 S HA 0.406 4.818 4.470 -0.096 0.000 0.182 256 S C -0.151 174.497 174.600 0.079 0.000 0.728 256 S CA -0.049 58.205 58.200 0.091 0.000 0.814 256 S CB 0.608 63.848 63.200 0.066 0.000 0.859 256 S HN 0.871 nan 8.310 nan 0.000 0.647 257 W N 0.406 121.611 121.300 -0.159 0.000 3.042 257 W HA 0.706 5.308 4.660 -0.097 0.000 0.342 257 W C -0.481 176.025 176.519 -0.021 0.000 1.240 257 W CA -0.666 56.588 57.345 -0.153 0.000 1.166 257 W CB 0.479 29.804 29.460 -0.225 0.000 1.469 257 W HN 0.621 nan 8.180 nan 0.000 0.579 258 G N 0.325 109.311 108.800 0.309 0.000 2.600 258 G HA2 0.493 4.395 3.960 -0.096 0.000 0.293 258 G HA3 0.493 4.395 3.960 -0.096 0.000 0.293 258 G C -2.131 172.984 174.900 0.359 0.000 1.408 258 G CA -0.959 44.288 45.100 0.245 0.000 0.782 258 G HN 0.413 nan 8.290 nan 0.000 0.482 259 E N 0.406 120.774 120.200 0.281 0.000 2.102 259 E HA 0.503 4.795 4.350 -0.096 0.000 0.263 259 E C 0.708 177.390 176.600 0.138 0.000 0.894 259 E CA 0.145 56.675 56.400 0.216 0.000 0.746 259 E CB 1.553 31.382 29.700 0.216 0.000 1.129 259 E HN 1.373 nan 8.360 nan 0.000 0.416 260 G N 2.283 111.156 108.800 0.122 0.000 2.601 260 G HA2 -0.290 3.612 3.960 -0.096 0.000 0.252 260 G HA3 -0.290 3.612 3.960 -0.096 0.000 0.252 260 G C -0.420 174.530 174.900 0.083 0.000 1.294 260 G CA -0.230 44.924 45.100 0.090 0.000 0.912 260 G HN 0.662 nan 8.290 nan 0.000 0.574 261 c N -1.008 117.629 118.600 0.062 0.000 2.535 261 c HA 0.655 5.167 4.570 -0.096 0.000 0.319 261 c C 0.365 174.479 174.090 0.040 0.000 1.171 261 c CA 0.754 57.116 56.329 0.055 0.000 1.394 261 c CB 1.196 43.743 42.510 0.062 0.000 1.990 261 c HN 1.444 nan 8.230 nan 0.000 0.466 262 D N 1.409 121.828 120.400 0.031 0.000 2.751 262 D HA -0.182 4.401 4.640 -0.096 0.000 0.233 262 D C 0.215 176.516 176.300 0.002 0.000 1.149 262 D CA 0.938 54.951 54.000 0.022 0.000 0.682 262 D CB -0.445 40.380 40.800 0.041 0.000 1.068 262 D HN 0.673 nan 8.370 nan 0.000 0.429 263 R N 0.749 121.241 120.500 -0.014 0.000 2.441 263 R HA 0.227 4.509 4.340 -0.096 0.000 0.284 263 R C 0.063 176.322 176.300 -0.068 0.000 1.070 263 R CA -0.638 55.449 56.100 -0.022 0.000 1.047 263 R CB 0.543 30.841 30.300 -0.004 0.000 1.016 263 R HN 0.188 nan 8.270 nan 0.000 0.477 264 D N 1.117 121.489 120.400 -0.047 0.000 2.493 264 D HA 0.032 4.614 4.640 -0.096 0.000 0.240 264 D C 1.296 177.539 176.300 -0.094 0.000 1.142 264 D CA 1.301 55.263 54.000 -0.063 0.000 0.872 264 D CB 0.928 41.715 40.800 -0.021 0.000 1.173 264 D HN 0.824 nan 8.370 nan 0.000 0.467 265 G N 1.739 110.438 108.800 -0.170 0.000 2.162 265 G HA2 -0.254 3.648 3.960 -0.096 0.000 0.260 265 G HA3 -0.254 3.648 3.960 -0.096 0.000 0.260 265 G C 0.329 175.096 174.900 -0.223 0.000 0.976 265 G CA 0.264 45.280 45.100 -0.140 0.000 0.655 265 G HN 0.423 nan 8.290 nan 0.000 0.533 266 K N -0.739 119.431 120.400 -0.384 0.000 2.281 266 K HA 0.759 5.021 4.320 -0.096 0.000 0.242 266 K C -0.847 175.371 176.600 -0.637 0.000 0.971 266 K CA -0.684 55.434 56.287 -0.282 0.000 0.834 266 K CB 1.707 34.174 32.500 -0.055 0.000 1.181 266 K HN 0.186 nan 8.250 nan 0.000 0.435 267 Y N -1.406 118.885 120.300 -0.015 0.000 2.576 267 Y HA 0.422 4.914 4.550 -0.097 0.000 0.346 267 Y C 0.828 176.569 175.900 -0.265 0.000 1.018 267 Y CA -1.116 56.882 58.100 -0.169 0.000 1.050 267 Y CB 1.918 40.181 38.460 -0.328 0.000 1.280 267 Y HN 0.698 nan 8.280 nan 0.000 0.474 268 G N 1.123 109.866 108.800 -0.095 0.000 2.432 268 G HA2 0.425 4.328 3.960 -0.096 0.000 0.257 268 G HA3 0.425 4.328 3.960 -0.096 0.000 0.257 268 G C -1.398 173.135 174.900 -0.612 0.000 1.238 268 G CA -0.106 44.846 45.100 -0.247 0.000 0.838 268 G HN 0.338 nan 8.290 nan 0.000 0.547 269 F N 0.476 119.895 119.950 -0.885 0.000 2.450 269 F HA 0.534 5.003 4.527 -0.097 0.000 0.332 269 F C -0.379 174.729 175.800 -1.153 0.000 1.093 269 F CA -0.384 57.016 58.000 -1.002 0.000 1.003 269 F CB 2.046 40.093 39.000 -1.589 0.000 1.151 269 F HN 0.336 nan 8.300 nan 0.000 0.474 270 Y N 0.224 120.175 120.300 -0.581 0.000 2.425 270 Y HA 0.375 4.867 4.550 -0.097 0.000 0.344 270 Y C 0.216 175.814 175.900 -0.502 0.000 0.969 270 Y CA -1.269 56.434 58.100 -0.661 0.000 1.052 270 Y CB 1.812 39.471 38.460 -1.335 0.000 1.215 270 Y HN 0.432 nan 8.280 nan 0.000 0.451 271 T N 2.908 117.416 114.554 -0.078 0.000 2.888 271 T HA -0.058 4.234 4.350 -0.096 0.000 0.301 271 T C -0.211 174.562 174.700 0.120 0.000 1.001 271 T CA 0.021 62.154 62.100 0.054 0.000 1.147 271 T CB -0.152 68.783 68.868 0.112 0.000 0.931 271 T HN 0.455 nan 8.240 nan 0.000 0.541 272 H N 4.352 123.500 119.070 0.130 0.000 3.067 272 H HA 0.199 4.697 4.556 -0.096 0.000 0.265 272 H C 0.912 176.385 175.328 0.242 0.000 1.234 272 H CA -0.582 55.641 56.048 0.292 0.000 1.452 272 H CB 0.001 29.934 29.762 0.286 0.000 1.527 272 H HN 0.381 nan 8.280 nan 0.000 0.486 273 V N 5.995 126.171 119.914 0.437 0.000 2.295 273 V HA -0.273 3.789 4.120 -0.096 0.000 0.246 273 V C 2.204 178.540 176.094 0.403 0.000 1.049 273 V CA 1.873 64.393 62.300 0.366 0.000 1.024 273 V CB -0.896 31.110 31.823 0.306 0.000 0.648 273 V HN 0.621 nan 8.190 nan 0.000 0.447 274 F N 1.283 121.466 119.950 0.389 0.000 2.171 274 F HA -0.145 4.323 4.527 -0.097 0.000 0.300 274 F C 2.556 178.482 175.800 0.210 0.000 1.090 274 F CA 1.533 59.703 58.000 0.283 0.000 1.293 274 F CB -0.328 38.830 39.000 0.263 0.000 1.013 274 F HN -0.043 nan 8.300 nan 0.000 0.486 275 R N 0.487 120.999 120.500 0.020 0.000 2.159 275 R HA -0.079 4.203 4.340 -0.096 0.000 0.237 275 R C 1.652 177.854 176.300 -0.163 0.000 1.131 275 R CA 1.204 57.141 56.100 -0.273 0.000 0.982 275 R CB -0.787 29.292 30.300 -0.368 0.000 0.868 275 R HN 0.389 nan 8.270 nan 0.000 0.453 276 L N 0.142 121.363 121.223 -0.003 0.000 2.818 276 L HA 0.184 4.467 4.340 -0.096 0.000 0.243 276 L C 1.968 178.930 176.870 0.153 0.000 1.185 276 L CA -0.111 54.799 54.840 0.116 0.000 0.988 276 L CB 0.101 42.276 42.059 0.193 0.000 1.292 276 L HN -0.040 nan 8.230 nan 0.000 0.519 277 K N 1.702 122.079 120.400 -0.039 0.000 2.155 277 K HA -0.141 4.121 4.320 -0.096 0.000 0.203 277 K C 2.082 178.671 176.600 -0.019 0.000 1.052 277 K CA 1.123 57.396 56.287 -0.023 0.000 0.948 277 K CB 0.249 32.691 32.500 -0.097 0.000 0.728 277 K HN 0.408 nan 8.250 nan 0.000 0.448 278 K N -0.845 119.534 120.400 -0.036 0.000 2.097 278 K HA -0.186 4.077 4.320 -0.096 0.000 0.205 278 K C 1.967 178.589 176.600 0.037 0.000 1.050 278 K CA 1.229 57.508 56.287 -0.014 0.000 0.938 278 K CB -0.605 31.884 32.500 -0.017 0.000 0.718 278 K HN 0.202 nan 8.250 nan 0.000 0.442 279 W N 2.408 123.688 121.300 -0.034 0.000 2.358 279 W HA -0.027 4.575 4.660 -0.097 0.000 0.303 279 W C 1.638 178.119 176.519 -0.063 0.000 1.208 279 W CA 1.167 58.491 57.345 -0.035 0.000 1.274 279 W CB -0.088 29.388 29.460 0.028 0.000 1.138 279 W HN -0.068 nan 8.180 nan 0.000 0.515 280 I N 0.359 120.852 120.570 -0.130 0.000 2.179 280 I HA -0.334 3.778 4.170 -0.096 0.000 0.242 280 I C 2.504 178.344 176.117 -0.462 0.000 1.088 280 I CA 1.780 62.840 61.300 -0.400 0.000 1.357 280 I CB -0.691 37.252 38.000 -0.094 0.000 1.051 280 I HN 0.025 nan 8.210 nan 0.000 0.409 281 Q N 1.212 120.848 119.800 -0.273 0.000 2.119 281 Q HA -0.228 4.054 4.340 -0.096 0.000 0.201 281 Q C 2.083 177.907 176.000 -0.294 0.000 0.972 281 Q CA 1.699 57.355 55.803 -0.245 0.000 0.847 281 Q CB -0.184 28.474 28.738 -0.133 0.000 0.903 281 Q HN 0.290 nan 8.270 nan 0.000 0.433 282 K N -0.820 119.402 120.400 -0.297 0.000 1.991 282 K HA -0.152 4.110 4.320 -0.096 0.000 0.212 282 K C 1.852 178.227 176.600 -0.375 0.000 1.049 282 K CA 1.751 57.868 56.287 -0.284 0.000 0.932 282 K CB -0.272 32.096 32.500 -0.219 0.000 0.717 282 K HN 0.137 nan 8.250 nan 0.000 0.441 283 V N 1.563 121.123 119.914 -0.591 0.000 2.332 283 V HA -0.278 3.784 4.120 -0.096 0.000 0.248 283 V C 2.332 178.134 176.094 -0.486 0.000 1.055 283 V CA 1.885 63.840 62.300 -0.574 0.000 1.038 283 V CB -0.319 30.877 31.823 -1.045 0.000 0.651 283 V HN 0.357 nan 8.190 nan 0.000 0.450 284 I N 1.001 121.188 120.570 -0.638 0.000 2.233 284 I HA -0.163 3.949 4.170 -0.096 0.000 0.243 284 I C 2.077 178.035 176.117 -0.265 0.000 1.093 284 I CA 1.780 62.676 61.300 -0.674 0.000 1.380 284 I CB -0.391 37.126 38.000 -0.804 0.000 1.067 284 I HN 0.516 nan 8.210 nan 0.000 0.413 285 D N -0.382 119.879 120.400 -0.233 0.000 2.349 285 D HA -0.197 4.386 4.640 -0.096 0.000 0.224 285 D C 1.782 177.983 176.300 -0.166 0.000 1.029 285 D CA 0.325 54.241 54.000 -0.140 0.000 0.879 285 D CB -0.263 40.465 40.800 -0.120 0.000 0.906 285 D HN 0.432 nan 8.370 nan 0.000 0.528 286 Q N -1.058 118.586 119.800 -0.260 0.000 2.297 286 Q HA 0.119 4.401 4.340 -0.096 0.000 0.203 286 Q C -0.272 175.376 176.000 -0.587 0.000 0.931 286 Q CA 0.330 55.857 55.803 -0.459 0.000 0.885 286 Q CB 0.217 28.572 28.738 -0.639 0.000 0.991 286 Q HN 0.237 nan 8.270 nan 0.000 0.498 287 F N 0.000 119.932 119.950 -0.029 0.000 2.286 287 F HA 0.000 4.469 4.527 -0.096 0.000 0.279 287 F CA 0.000 58.066 58.000 0.110 0.000 1.383 287 F CB 0.000 39.073 39.000 0.122 0.000 1.145 287 F HN 0.000 nan 8.300 nan 0.000 0.574