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 2zau_1_A DATA FIRST_RESID 28 DATA SEQUENCE GFNIYTDEST LVSIGDDAGV YEHNGIIWVY TVDIITPVVN DPYLWGAIST DATA SEQUENCE ANALSDVYAM GGIPVNALAI ScFNNcEXXI EIFREVIRGA LDKLREAKTV DATA SEQUENCE LLGGHTIDDK EPKFGLSVAG ICPEGKYITQ SGAQVGQLLI LTKPIGTGIL DATA SEQUENCE IKGLKEGILK EEDINEAIEN MLALNDKARN LMLSLDATAC TDVTGFGLLG DATA SEQUENCE HAWNICKNSN IGARIFFEKV PYYQLSENLV KKKIYPKGAI ENLNFVKNYL DATA SEQUENCE KSNLDNWKLI LLSDPVTSGG LLFTINKEKL EKIDETAKEL EVNYWIIGET DATA SEQUENCE IAENVLEVL 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 28 G C 0.000 174.965 174.900 0.108 0.000 0.946 28 G CA 0.000 45.147 45.100 0.078 0.000 0.502 29 F N 2.755 122.682 119.950 -0.038 0.000 2.572 29 F HA 0.550 5.077 4.527 -0.000 0.000 0.370 29 F C -0.107 175.632 175.800 -0.102 0.000 1.103 29 F CA -0.362 57.600 58.000 -0.063 0.000 1.286 29 F CB 0.601 39.571 39.000 -0.051 0.000 1.105 29 F HN -0.050 nan 8.300 nan 0.000 0.583 30 N N 6.164 124.389 118.700 -0.791 0.000 2.264 30 N HA 0.500 5.240 4.740 -0.000 0.000 0.288 30 N C -1.529 173.342 175.510 -1.064 0.000 1.094 30 N CA -0.436 52.116 53.050 -0.829 0.000 0.817 30 N CB 2.322 40.398 38.487 -0.685 0.000 1.604 30 N HN 0.491 nan 8.380 nan 0.000 0.473 31 I N 2.431 122.440 120.570 -0.934 0.000 2.548 31 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 31 I C -1.346 174.516 176.117 -0.426 0.000 1.103 31 I CA -0.554 60.369 61.300 -0.630 0.000 1.049 31 I CB 1.552 39.322 38.000 -0.385 0.000 1.232 31 I HN 0.391 nan 8.210 nan 0.000 0.429 32 Y N 3.372 123.608 120.300 -0.107 0.000 2.442 32 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 32 Y C 0.286 176.162 175.900 -0.040 0.000 0.976 32 Y CA -1.029 57.033 58.100 -0.064 0.000 1.040 32 Y CB 2.664 41.092 38.460 -0.053 0.000 1.228 32 Y HN 0.507 nan 8.280 nan 0.000 0.451 33 T N -1.118 113.520 114.554 0.141 0.000 2.907 33 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 33 T C -1.527 173.217 174.700 0.073 0.000 1.043 33 T CA -0.752 61.396 62.100 0.080 0.000 1.003 33 T CB 2.522 71.419 68.868 0.049 0.000 1.084 33 T HN 0.620 nan 8.240 nan 0.000 0.483 34 D N 0.349 120.793 120.400 0.073 0.000 2.947 34 D HA 0.538 5.178 4.640 -0.000 0.000 0.224 34 D C -1.448 174.910 176.300 0.096 0.000 1.230 34 D CA -0.337 53.724 54.000 0.101 0.000 0.871 34 D CB 1.789 42.663 40.800 0.124 0.000 1.671 34 D HN 0.894 nan 8.370 nan 0.000 0.507 35 E N 0.688 120.966 120.200 0.131 0.000 2.372 35 E HA 0.716 5.066 4.350 -0.000 0.000 0.279 35 E C -1.708 174.960 176.600 0.113 0.000 0.946 35 E CA -0.887 55.564 56.400 0.086 0.000 0.769 35 E CB 1.513 31.240 29.700 0.045 0.000 1.230 35 E HN 0.280 nan 8.360 nan 0.000 0.442 36 S N 0.660 116.373 115.700 0.022 0.000 2.550 36 S HA 0.857 5.327 4.470 -0.000 0.000 0.270 36 S C -0.923 173.661 174.600 -0.026 0.000 1.145 36 S CA -0.845 57.322 58.200 -0.055 0.000 0.852 36 S CB 1.733 64.843 63.200 -0.149 0.000 1.119 36 S HN 0.568 nan 8.310 nan 0.000 0.465 37 T N 1.931 116.452 114.554 -0.054 0.000 2.916 37 T HA 0.674 5.024 4.350 -0.000 0.000 0.298 37 T C -1.686 173.075 174.700 0.100 0.000 1.031 37 T CA -0.502 61.607 62.100 0.015 0.000 0.993 37 T CB 1.403 70.263 68.868 -0.014 0.000 1.045 37 T HN 0.782 nan 8.240 nan 0.000 0.454 38 L N 3.873 125.180 121.223 0.139 0.000 2.376 38 L HA 0.808 5.148 4.340 -0.000 0.000 0.275 38 L C -1.530 175.403 176.870 0.106 0.000 0.987 38 L CA -0.552 54.402 54.840 0.190 0.000 0.828 38 L CB 1.606 43.774 42.059 0.181 0.000 1.249 38 L HN 0.478 nan 8.230 nan 0.000 0.409 39 V N 4.110 124.088 119.914 0.107 0.000 2.407 39 V HA 0.726 4.846 4.120 -0.000 0.000 0.291 39 V C -0.281 175.871 176.094 0.096 0.000 1.018 39 V CA -0.265 62.083 62.300 0.081 0.000 0.842 39 V CB 1.714 33.578 31.823 0.068 0.000 0.996 39 V HN 0.906 nan 8.190 nan 0.000 0.426 40 S N 4.952 120.698 115.700 0.075 0.000 2.566 40 S HA 0.662 5.132 4.470 -0.000 0.000 0.298 40 S C 0.372 175.011 174.600 0.066 0.000 1.083 40 S CA -0.845 57.400 58.200 0.075 0.000 0.978 40 S CB 2.142 65.369 63.200 0.045 0.000 1.073 40 S HN 0.330 nan 8.310 nan 0.000 0.491 41 I N 0.827 121.441 120.570 0.074 0.000 2.867 41 I HA 0.283 4.453 4.170 -0.000 0.000 0.265 41 I C 1.594 177.744 176.117 0.056 0.000 1.162 41 I CA 1.407 62.749 61.300 0.070 0.000 1.471 41 I CB -1.223 36.829 38.000 0.087 0.000 1.123 41 I HN 0.998 nan 8.210 nan 0.000 0.440 42 G N 0.873 109.703 108.800 0.049 0.000 3.249 42 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.124 42 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.124 42 G C 0.292 175.206 174.900 0.023 0.000 1.128 42 G CA 0.501 45.623 45.100 0.037 0.000 1.461 42 G HN 0.280 nan 8.290 nan 0.000 0.683 43 D N 1.837 122.253 120.400 0.027 0.000 1.922 43 D HA -0.008 4.632 4.640 -0.000 0.000 0.271 43 D C 0.884 177.178 176.300 -0.010 0.000 1.182 43 D CA 1.833 55.840 54.000 0.012 0.000 1.033 43 D CB -0.551 40.263 40.800 0.023 0.000 1.642 43 D HN 0.469 nan 8.370 nan 0.000 0.576 44 D N -1.014 119.381 120.400 -0.008 0.000 2.740 44 D HA 0.383 5.023 4.640 -0.000 0.000 0.301 44 D C -0.743 175.570 176.300 0.020 0.000 1.408 44 D CA -0.568 53.409 54.000 -0.039 0.000 0.808 44 D CB -0.122 40.625 40.800 -0.088 0.000 1.128 44 D HN 0.402 nan 8.370 nan 0.000 0.465 45 A N 0.222 123.080 122.820 0.063 0.000 2.258 45 A HA 0.766 5.086 4.320 -0.000 0.000 0.316 45 A C 0.385 178.055 177.584 0.143 0.000 1.279 45 A CA -0.022 52.087 52.037 0.120 0.000 0.876 45 A CB 1.231 20.296 19.000 0.107 0.000 1.170 45 A HN 0.381 nan 8.150 nan 0.000 0.520 46 G N -0.135 108.795 108.800 0.217 0.000 2.619 46 G HA2 0.569 4.529 3.960 -0.000 0.000 0.305 46 G HA3 0.569 4.529 3.960 -0.000 0.000 0.305 46 G C -1.743 173.298 174.900 0.236 0.000 1.330 46 G CA -0.343 44.885 45.100 0.213 0.000 0.789 46 G HN 1.058 nan 8.290 nan 0.000 0.487 47 V N 0.232 120.255 119.914 0.182 0.000 2.638 47 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 47 V C -1.525 174.673 176.094 0.174 0.000 1.052 47 V CA -0.699 61.648 62.300 0.079 0.000 0.885 47 V CB 1.611 33.367 31.823 -0.111 0.000 0.999 47 V HN 0.814 nan 8.190 nan 0.000 0.424 48 Y N 3.343 123.667 120.300 0.040 0.000 2.361 48 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 48 Y C -0.484 175.471 175.900 0.093 0.000 0.965 48 Y CA -0.628 57.538 58.100 0.110 0.000 1.091 48 Y CB 1.704 40.322 38.460 0.263 0.000 1.182 48 Y HN 0.686 nan 8.280 nan 0.000 0.450 49 E N 5.860 125.811 120.200 -0.415 0.000 2.210 49 E HA 0.240 4.590 4.350 -0.000 0.000 0.266 49 E C -1.917 174.374 176.600 -0.514 0.000 0.883 49 E CA -0.520 55.659 56.400 -0.369 0.000 0.761 49 E CB 1.269 30.848 29.700 -0.201 0.000 1.156 49 E HN 0.998 nan 8.360 nan 0.000 0.412 50 H N 5.253 124.042 119.070 -0.469 0.000 3.172 50 H HA 0.192 4.748 4.556 -0.000 0.000 0.322 50 H C -0.621 174.634 175.328 -0.122 0.000 1.003 50 H CA -0.510 55.345 56.048 -0.321 0.000 1.466 50 H CB 0.339 29.915 29.762 -0.309 0.000 1.673 50 H HN 0.527 nan 8.280 nan 0.000 0.512 51 N N 3.726 122.382 118.700 -0.072 0.000 2.714 51 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 51 N C 1.112 176.546 175.510 -0.127 0.000 1.014 51 N CA 1.739 54.703 53.050 -0.144 0.000 0.735 51 N CB -1.277 37.035 38.487 -0.292 0.000 0.924 51 N HN 1.115 nan 8.380 nan 0.000 0.540 52 G N -1.914 106.831 108.800 -0.091 0.000 2.258 52 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.233 52 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.233 52 G C 0.049 174.895 174.900 -0.090 0.000 1.006 52 G CA 0.245 45.296 45.100 -0.082 0.000 0.620 52 G HN 0.532 nan 8.290 nan 0.000 0.511 53 I N 1.790 122.305 120.570 -0.092 0.000 2.437 53 I HA 0.710 4.880 4.170 -0.000 0.000 0.298 53 I C -0.021 176.038 176.117 -0.098 0.000 0.984 53 I CA -1.768 59.472 61.300 -0.099 0.000 1.214 53 I CB 1.127 39.095 38.000 -0.054 0.000 1.365 53 I HN 0.156 nan 8.210 nan 0.000 0.469 54 I N 6.736 127.206 120.570 -0.166 0.000 2.406 54 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 54 I C -1.338 174.659 176.117 -0.200 0.000 0.999 54 I CA -0.464 60.742 61.300 -0.156 0.000 1.124 54 I CB 1.167 39.050 38.000 -0.194 0.000 1.289 54 I HN 0.528 nan 8.210 nan 0.000 0.441 55 W N 5.930 127.144 121.300 -0.143 0.000 2.606 55 W HA 0.646 5.306 4.660 -0.000 0.000 0.332 55 W C -0.581 175.697 176.519 -0.402 0.000 1.052 55 W CA -0.706 56.492 57.345 -0.244 0.000 1.223 55 W CB 1.923 31.253 29.460 -0.217 0.000 1.383 55 W HN 0.171 nan 8.180 nan 0.000 0.524 56 V N 0.923 120.708 119.914 -0.215 0.000 2.680 56 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 56 V C -1.601 174.290 176.094 -0.338 0.000 1.052 56 V CA -1.381 60.803 62.300 -0.194 0.000 0.908 56 V CB 1.332 33.163 31.823 0.012 0.000 1.001 56 V HN 0.457 nan 8.190 nan 0.000 0.431 57 Y N 2.132 122.513 120.300 0.136 0.000 2.425 57 Y HA 0.846 5.396 4.550 -0.000 0.000 0.344 57 Y C 0.590 176.526 175.900 0.060 0.000 0.969 57 Y CA -0.298 57.852 58.100 0.082 0.000 1.052 57 Y CB 2.424 40.907 38.460 0.038 0.000 1.215 57 Y HN 1.039 nan 8.280 nan 0.000 0.451 58 T N -0.741 113.924 114.554 0.186 0.000 2.864 58 T HA 0.791 5.141 4.350 -0.000 0.000 0.299 58 T C -1.750 172.993 174.700 0.072 0.000 1.166 58 T CA -0.942 61.226 62.100 0.113 0.000 1.007 58 T CB 1.644 70.560 68.868 0.079 0.000 1.219 58 T HN 0.634 nan 8.240 nan 0.000 0.506 59 V N 0.619 120.564 119.914 0.051 0.000 2.733 59 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 59 V C -2.029 174.075 176.094 0.018 0.000 1.084 59 V CA -0.427 61.884 62.300 0.018 0.000 0.905 59 V CB 1.886 33.717 31.823 0.012 0.000 1.010 59 V HN 1.132 nan 8.190 nan 0.000 0.424 60 D N 5.741 126.136 120.400 -0.008 0.000 2.764 60 D HA 0.432 5.072 4.640 -0.000 0.000 0.227 60 D C -1.085 175.203 176.300 -0.020 0.000 1.347 60 D CA -0.107 53.895 54.000 0.004 0.000 0.953 60 D CB 1.852 42.663 40.800 0.020 0.000 1.476 60 D HN 0.788 nan 8.370 nan 0.000 0.585 61 I N 1.288 121.862 120.570 0.007 0.000 2.608 61 I HA 0.693 4.863 4.170 -0.000 0.000 0.295 61 I C -0.513 175.670 176.117 0.111 0.000 1.049 61 I CA -0.978 60.335 61.300 0.021 0.000 1.063 61 I CB 2.175 40.179 38.000 0.008 0.000 1.248 61 I HN 0.242 nan 8.210 nan 0.000 0.424 62 I N 1.417 122.116 120.570 0.215 0.000 2.892 62 I HA 0.685 4.855 4.170 -0.000 0.000 0.306 62 I C 0.239 176.607 176.117 0.419 0.000 1.078 62 I CA -0.624 60.836 61.300 0.266 0.000 1.032 62 I CB 2.320 40.475 38.000 0.257 0.000 1.229 62 I HN 0.758 nan 8.210 nan 0.000 0.435 63 T N 0.560 115.260 114.554 0.243 0.000 2.788 63 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 63 T C -2.527 172.109 174.700 -0.107 0.000 1.007 63 T CA -1.454 60.723 62.100 0.129 0.000 1.005 63 T CB 0.229 69.103 68.868 0.012 0.000 1.012 63 T HN 0.473 nan 8.240 nan 0.000 0.530 64 P HA 0.095 nan 4.420 nan 0.000 0.264 64 P C 0.354 177.339 177.300 -0.525 0.000 1.183 64 P CA -0.100 62.219 63.100 -1.302 0.000 0.763 64 P CB 0.441 31.434 31.700 -1.178 0.000 0.807 65 V N 3.107 122.801 119.914 -0.366 0.000 2.690 65 V HA 0.014 4.134 4.120 -0.000 0.000 0.240 65 V C 0.991 177.024 176.094 -0.101 0.000 1.078 65 V CA 1.034 63.269 62.300 -0.109 0.000 1.102 65 V CB 0.197 32.045 31.823 0.043 0.000 0.800 65 V HN 0.443 nan 8.190 nan 0.000 0.479 66 V N -2.304 117.552 119.914 -0.096 0.000 3.181 66 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 66 V C 0.355 176.393 176.094 -0.093 0.000 1.173 66 V CA -0.645 61.619 62.300 -0.060 0.000 1.052 66 V CB 1.562 33.388 31.823 0.006 0.000 1.123 66 V HN 0.202 nan 8.190 nan 0.000 0.454 67 N N 0.177 118.842 118.700 -0.060 0.000 2.467 67 N HA 0.054 4.794 4.740 -0.000 0.000 0.184 67 N C 0.096 175.595 175.510 -0.018 0.000 1.106 67 N CA 0.492 53.504 53.050 -0.063 0.000 0.892 67 N CB -0.000 38.456 38.487 -0.051 0.000 0.969 67 N HN 0.806 nan 8.380 nan 0.000 0.454 68 D N 0.588 121.005 120.400 0.027 0.000 2.339 68 D HA 0.111 4.750 4.640 -0.000 0.000 0.241 68 D C -1.739 174.646 176.300 0.142 0.000 1.183 68 D CA -2.138 51.909 54.000 0.078 0.000 0.859 68 D CB 1.447 42.307 40.800 0.100 0.000 1.067 68 D HN -0.024 nan 8.370 nan 0.000 0.484 69 P HA -0.196 nan 4.420 nan 0.000 0.215 69 P C 1.201 178.600 177.300 0.165 0.000 1.157 69 P CA 1.068 64.275 63.100 0.178 0.000 0.874 69 P CB -0.040 31.716 31.700 0.092 0.000 0.790 70 Y N 0.435 120.757 120.300 0.037 0.000 2.128 70 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 70 Y C 2.014 177.942 175.900 0.046 0.000 1.154 70 Y CA 1.558 59.667 58.100 0.015 0.000 1.149 70 Y CB -1.064 37.405 38.460 0.015 0.000 0.976 70 Y HN -0.207 nan 8.280 nan 0.000 0.505 71 L N -1.371 120.022 121.223 0.284 0.000 2.131 71 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 71 L C 2.243 179.216 176.870 0.171 0.000 1.092 71 L CA 1.288 56.249 54.840 0.203 0.000 0.759 71 L CB -0.802 41.384 42.059 0.211 0.000 0.903 71 L HN 0.468 nan 8.230 nan 0.000 0.435 72 W N 1.431 122.711 121.300 -0.033 0.000 2.381 72 W HA -0.061 4.599 4.660 -0.000 0.000 0.301 72 W C 2.224 178.717 176.519 -0.043 0.000 1.205 72 W CA 1.271 58.597 57.345 -0.032 0.000 1.285 72 W CB -0.740 28.684 29.460 -0.060 0.000 1.133 72 W HN 0.032 nan 8.180 nan 0.000 0.521 73 G N 0.173 108.836 108.800 -0.227 0.000 2.402 73 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 73 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 73 G C 1.662 176.471 174.900 -0.151 0.000 1.162 73 G CA 1.505 46.351 45.100 -0.423 0.000 0.777 73 G HN 0.410 nan 8.290 nan 0.000 0.539 74 A N 0.739 123.442 122.820 -0.195 0.000 1.873 74 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 74 A C 2.387 179.986 177.584 0.024 0.000 1.186 74 A CA 1.158 53.122 52.037 -0.122 0.000 0.616 74 A CB -0.330 18.556 19.000 -0.189 0.000 0.823 74 A HN 0.353 nan 8.150 nan 0.000 0.442 75 I N -0.819 119.799 120.570 0.081 0.000 2.252 75 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 75 I C 2.802 179.011 176.117 0.153 0.000 1.102 75 I CA 1.422 62.803 61.300 0.134 0.000 1.385 75 I CB -0.222 37.882 38.000 0.173 0.000 1.064 75 I HN 0.397 nan 8.210 nan 0.000 0.414 76 S N 0.057 115.867 115.700 0.184 0.000 2.382 76 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 76 S C 2.052 176.720 174.600 0.115 0.000 1.027 76 S CA 2.190 60.501 58.200 0.185 0.000 0.991 76 S CB -0.281 63.062 63.200 0.239 0.000 0.823 76 S HN 0.419 nan 8.310 nan 0.000 0.469 77 T N 1.935 116.555 114.554 0.111 0.000 2.701 77 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 77 T C 2.111 176.855 174.700 0.073 0.000 1.040 77 T CA 1.330 63.474 62.100 0.074 0.000 1.147 77 T CB -0.771 68.139 68.868 0.069 0.000 0.865 77 T HN 0.525 nan 8.240 nan 0.000 0.426 78 A N 1.881 124.760 122.820 0.098 0.000 1.908 78 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 78 A C 2.131 179.793 177.584 0.130 0.000 1.181 78 A CA 2.272 54.389 52.037 0.133 0.000 0.627 78 A CB -0.988 18.093 19.000 0.134 0.000 0.818 78 A HN 0.553 nan 8.150 nan 0.000 0.445 79 N N -0.036 118.731 118.700 0.111 0.000 2.120 79 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 79 N C 1.713 177.264 175.510 0.069 0.000 1.024 79 N CA 1.983 55.093 53.050 0.099 0.000 0.852 79 N CB -0.340 38.210 38.487 0.105 0.000 1.003 79 N HN 0.365 nan 8.380 nan 0.000 0.424 80 A N 0.417 123.262 122.820 0.041 0.000 1.873 80 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 80 A C 2.257 179.825 177.584 -0.027 0.000 1.186 80 A CA 0.966 53.005 52.037 0.004 0.000 0.616 80 A CB -0.823 18.159 19.000 -0.030 0.000 0.823 80 A HN 0.358 nan 8.150 nan 0.000 0.442 81 L N -0.502 120.692 121.223 -0.049 0.000 2.127 81 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 81 L C 2.818 179.534 176.870 -0.256 0.000 1.089 81 L CA 1.336 56.049 54.840 -0.212 0.000 0.757 81 L CB -0.474 41.460 42.059 -0.208 0.000 0.899 81 L HN 0.468 nan 8.230 nan 0.000 0.434 82 S N -0.171 115.553 115.700 0.040 0.000 2.383 82 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 82 S C 1.615 176.270 174.600 0.092 0.000 1.030 82 S CA 1.603 59.915 58.200 0.186 0.000 1.002 82 S CB -0.256 63.052 63.200 0.179 0.000 0.829 82 S HN 0.434 nan 8.310 nan 0.000 0.467 83 D N 0.511 120.932 120.400 0.035 0.000 2.182 83 D HA -0.073 4.566 4.640 -0.000 0.000 0.201 83 D C 1.966 178.281 176.300 0.024 0.000 0.986 83 D CA 1.010 55.036 54.000 0.043 0.000 0.847 83 D CB -0.348 40.479 40.800 0.045 0.000 0.942 83 D HN 0.328 nan 8.370 nan 0.000 0.467 84 V N 0.340 120.220 119.914 -0.057 0.000 2.407 84 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 84 V C 1.996 178.072 176.094 -0.030 0.000 1.041 84 V CA 0.998 63.248 62.300 -0.082 0.000 1.040 84 V CB -0.546 31.165 31.823 -0.187 0.000 0.671 84 V HN 0.093 nan 8.190 nan 0.000 0.455 85 Y N 1.004 121.316 120.300 0.019 0.000 2.165 85 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 85 Y C 2.562 178.459 175.900 -0.006 0.000 1.155 85 Y CA 1.021 59.123 58.100 0.003 0.000 1.164 85 Y CB -1.272 37.196 38.460 0.012 0.000 0.978 85 Y HN 0.209 nan 8.280 nan 0.000 0.513 86 A N -0.393 122.531 122.820 0.173 0.000 2.076 86 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 86 A C 1.982 179.588 177.584 0.038 0.000 1.160 86 A CA 1.651 53.748 52.037 0.099 0.000 0.653 86 A CB -0.801 18.256 19.000 0.095 0.000 0.801 86 A HN 0.491 nan 8.150 nan 0.000 0.455 87 M N -1.283 118.337 119.600 0.034 0.000 2.453 87 M HA 0.232 4.712 4.480 -0.000 0.000 0.239 87 M C 1.203 177.495 176.300 -0.012 0.000 1.151 87 M CA 0.649 55.937 55.300 -0.019 0.000 0.989 87 M CB 0.369 32.999 32.600 0.049 0.000 1.548 87 M HN 0.554 nan 8.290 nan 0.000 0.479 88 G N 0.519 109.323 108.800 0.007 0.000 2.148 88 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 88 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 88 G C 0.264 175.179 174.900 0.024 0.000 0.981 88 G CA -0.121 44.978 45.100 -0.002 0.000 0.670 88 G HN 0.626 nan 8.290 nan 0.000 0.528 89 G N -0.767 108.058 108.800 0.042 0.000 2.504 89 G HA2 0.616 4.576 3.960 -0.000 0.000 0.288 89 G HA3 0.616 4.576 3.960 -0.000 0.000 0.288 89 G C -0.044 174.868 174.900 0.020 0.000 1.182 89 G CA -0.863 44.239 45.100 0.003 0.000 0.894 89 G HN 0.626 nan 8.290 nan 0.000 0.521 90 I N 2.008 122.551 120.570 -0.045 0.000 2.328 90 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 90 I C -2.187 173.882 176.117 -0.079 0.000 1.012 90 I CA -1.924 59.363 61.300 -0.023 0.000 1.195 90 I CB 2.291 40.259 38.000 -0.052 0.000 1.350 90 I HN 0.191 nan 8.210 nan 0.000 0.464 91 P HA 0.053 nan 4.420 nan 0.000 0.268 91 P C 0.353 177.642 177.300 -0.020 0.000 1.205 91 P CA 0.032 63.072 63.100 -0.099 0.000 0.771 91 P CB 1.317 32.905 31.700 -0.187 0.000 0.858 92 V N 1.607 121.545 119.914 0.040 0.000 2.948 92 V HA 0.149 4.269 4.120 -0.000 0.000 0.234 92 V C 0.457 176.617 176.094 0.110 0.000 1.205 92 V CA 1.131 63.487 62.300 0.094 0.000 1.234 92 V CB -0.349 31.595 31.823 0.201 0.000 1.020 92 V HN 0.656 nan 8.190 nan 0.000 0.491 93 N N -0.293 118.487 118.700 0.133 0.000 2.732 93 N HA 0.761 5.501 4.740 -0.000 0.000 0.259 93 N C -0.904 174.645 175.510 0.064 0.000 1.402 93 N CA 0.095 53.198 53.050 0.088 0.000 0.829 93 N CB 2.057 40.599 38.487 0.091 0.000 1.495 93 N HN 0.334 nan 8.380 nan 0.000 0.511 94 A N -0.755 122.083 122.820 0.030 0.000 2.588 94 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 94 A C -2.135 175.438 177.584 -0.018 0.000 1.136 94 A CA -0.581 51.459 52.037 0.006 0.000 0.681 94 A CB 1.124 20.119 19.000 -0.009 0.000 1.282 94 A HN 0.618 nan 8.150 nan 0.000 0.421 95 L N 0.209 121.407 121.223 -0.042 0.000 2.436 95 L HA 0.771 5.111 4.340 -0.000 0.000 0.268 95 L C 0.272 177.085 176.870 -0.096 0.000 0.974 95 L CA 0.025 54.830 54.840 -0.059 0.000 0.826 95 L CB 1.693 43.713 42.059 -0.065 0.000 1.291 95 L HN 1.222 nan 8.230 nan 0.000 0.406 96 A N 5.494 128.255 122.820 -0.099 0.000 2.340 96 A HA 0.768 5.088 4.320 -0.000 0.000 0.268 96 A C -0.575 176.887 177.584 -0.203 0.000 1.100 96 A CA -0.141 51.784 52.037 -0.187 0.000 0.803 96 A CB 0.129 19.108 19.000 -0.034 0.000 1.043 96 A HN 0.633 nan 8.150 nan 0.000 0.488 97 I N 1.804 122.156 120.570 -0.364 0.000 2.534 97 I HA 0.478 4.648 4.170 -0.000 0.000 0.288 97 I C -0.084 175.892 176.117 -0.234 0.000 1.077 97 I CA -0.142 61.024 61.300 -0.222 0.000 1.051 97 I CB 2.238 40.156 38.000 -0.137 0.000 1.234 97 I HN 0.784 nan 8.210 nan 0.000 0.425 98 S N 2.870 118.522 115.700 -0.081 0.000 2.596 98 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 98 S C 0.722 175.357 174.600 0.059 0.000 1.155 98 S CA -0.741 57.511 58.200 0.088 0.000 0.827 98 S CB 1.272 64.628 63.200 0.259 0.000 1.130 98 S HN 0.833 nan 8.310 nan 0.000 0.467 99 c N 0.234 118.937 118.600 0.172 0.000 2.413 99 c HA 0.222 4.791 4.570 -0.000 0.000 0.277 99 c C 1.234 175.386 174.090 0.104 0.000 1.265 99 c CA 0.294 56.706 56.329 0.139 0.000 1.752 99 c CB -2.035 40.604 42.510 0.215 0.000 1.998 99 c HN 1.299 nan 8.230 nan 0.000 0.489 100 F N 3.271 123.085 119.950 -0.227 0.000 1.948 100 F HA -0.206 4.321 4.527 -0.000 0.000 0.214 100 F C 0.669 176.384 175.800 -0.142 0.000 1.018 100 F CA 1.213 58.978 58.000 -0.391 0.000 0.779 100 F CB -1.160 37.603 39.000 -0.395 0.000 1.126 100 F HN 0.699 nan 8.300 nan 0.000 0.743 101 N N 1.480 119.837 118.700 -0.571 0.000 2.922 101 N HA -0.319 4.421 4.740 -0.000 0.000 0.231 101 N C 0.521 175.943 175.510 -0.146 0.000 0.889 101 N CA 2.087 54.883 53.050 -0.424 0.000 1.027 101 N CB -1.139 36.992 38.487 -0.594 0.000 1.059 101 N HN 0.725 nan 8.380 nan 0.000 0.613 102 N N -0.999 117.668 118.700 -0.055 0.000 2.299 102 N HA 0.190 4.930 4.740 -0.000 0.000 0.187 102 N C 1.041 176.581 175.510 0.051 0.000 1.099 102 N CA 1.088 54.141 53.050 0.005 0.000 0.867 102 N CB 0.052 38.553 38.487 0.024 0.000 0.974 102 N HN 0.704 nan 8.380 nan 0.000 0.477 103 c N -1.456 117.203 118.600 0.100 0.000 3.270 103 c HA 0.453 5.023 4.570 -0.000 0.000 0.369 103 c C 0.813 174.973 174.090 0.116 0.000 1.326 103 c CA -0.512 55.900 56.329 0.138 0.000 1.846 103 c CB 0.436 43.093 42.510 0.245 0.000 2.534 103 c HN 0.232 nan 8.230 nan 0.000 0.649 108 E N 0.706 120.978 120.200 0.120 0.000 2.467 108 E HA 0.224 4.574 4.350 -0.000 0.000 0.213 108 E C 1.930 178.574 176.600 0.072 0.000 0.823 108 E CA 0.550 57.002 56.400 0.087 0.000 1.233 108 E CB 0.978 30.710 29.700 0.053 0.000 1.233 108 E HN 0.691 nan 8.360 nan 0.000 0.585 109 I N -1.690 118.903 120.570 0.039 0.000 2.286 109 I HA -0.057 4.113 4.170 -0.000 0.000 0.245 109 I C 2.103 178.194 176.117 -0.043 0.000 1.104 109 I CA 0.955 62.239 61.300 -0.026 0.000 1.397 109 I CB -0.575 37.363 38.000 -0.104 0.000 1.072 109 I HN -0.217 nan 8.210 nan 0.000 0.417 110 F N 1.742 121.715 119.950 0.038 0.000 2.202 110 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 110 F C 2.817 178.579 175.800 -0.062 0.000 1.082 110 F CA 1.608 59.589 58.000 -0.032 0.000 1.313 110 F CB -0.624 38.418 39.000 0.071 0.000 1.024 110 F HN 0.008 nan 8.300 nan 0.000 0.495 111 R N 0.301 120.905 120.500 0.175 0.000 2.081 111 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 111 R C 2.167 178.499 176.300 0.053 0.000 1.131 111 R CA 1.447 57.608 56.100 0.102 0.000 0.960 111 R CB -0.142 30.215 30.300 0.096 0.000 0.856 111 R HN 0.128 nan 8.270 nan 0.000 0.436 112 E N -0.073 120.155 120.200 0.047 0.000 2.107 112 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 112 E C 2.016 178.598 176.600 -0.030 0.000 0.982 112 E CA 0.966 57.402 56.400 0.060 0.000 0.809 112 E CB 0.055 29.805 29.700 0.083 0.000 0.756 112 E HN 0.194 nan 8.360 nan 0.000 0.459 113 V N 1.802 121.627 119.914 -0.148 0.000 2.343 113 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 113 V C 2.378 178.185 176.094 -0.478 0.000 1.051 113 V CA 1.129 63.173 62.300 -0.427 0.000 1.036 113 V CB -0.344 31.045 31.823 -0.724 0.000 0.654 113 V HN 0.222 nan 8.190 nan 0.000 0.451 114 I N 0.058 120.462 120.570 -0.277 0.000 2.315 114 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 114 I C 2.596 178.655 176.117 -0.097 0.000 1.117 114 I CA 1.584 62.795 61.300 -0.149 0.000 1.404 114 I CB -1.167 36.814 38.000 -0.032 0.000 1.071 114 I HN 0.343 nan 8.210 nan 0.000 0.419 115 R N 0.997 121.462 120.500 -0.059 0.000 2.091 115 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 115 R C 2.350 178.582 176.300 -0.113 0.000 1.136 115 R CA 1.760 57.865 56.100 0.009 0.000 0.959 115 R CB -0.456 29.923 30.300 0.131 0.000 0.856 115 R HN 0.378 nan 8.270 nan 0.000 0.437 116 G N -0.212 108.354 108.800 -0.391 0.000 2.402 116 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 116 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 116 G C 1.503 176.162 174.900 -0.403 0.000 1.162 116 G CA 0.667 45.233 45.100 -0.890 0.000 0.777 116 G HN 0.475 nan 8.290 nan 0.000 0.539 117 A N 0.643 123.324 122.820 -0.231 0.000 1.902 117 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 117 A C 2.431 180.002 177.584 -0.021 0.000 1.181 117 A CA 1.230 53.236 52.037 -0.051 0.000 0.623 117 A CB -0.446 18.616 19.000 0.103 0.000 0.818 117 A HN 0.344 nan 8.150 nan 0.000 0.443 118 L N -0.535 120.673 121.223 -0.024 0.000 2.046 118 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 118 L C 2.119 179.000 176.870 0.017 0.000 1.077 118 L CA 1.510 56.355 54.840 0.009 0.000 0.747 118 L CB -0.626 41.444 42.059 0.018 0.000 0.896 118 L HN 0.314 nan 8.230 nan 0.000 0.432 119 D N -0.201 120.203 120.400 0.007 0.000 2.117 119 D HA -0.187 4.452 4.640 -0.000 0.000 0.198 119 D C 2.122 178.446 176.300 0.040 0.000 0.982 119 D CA 1.059 55.087 54.000 0.048 0.000 0.828 119 D CB -0.016 40.851 40.800 0.110 0.000 0.967 119 D HN 0.017 nan 8.370 nan 0.000 0.464 120 K N 0.640 121.045 120.400 0.007 0.000 2.097 120 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 120 K C 2.111 178.742 176.600 0.052 0.000 1.050 120 K CA 0.677 56.985 56.287 0.034 0.000 0.938 120 K CB -0.480 32.032 32.500 0.020 0.000 0.718 120 K HN 0.119 nan 8.250 nan 0.000 0.442 121 L N 0.080 121.327 121.223 0.040 0.000 2.046 121 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 121 L C 2.710 179.609 176.870 0.049 0.000 1.077 121 L CA 1.485 56.351 54.840 0.044 0.000 0.747 121 L CB -0.411 41.668 42.059 0.034 0.000 0.896 121 L HN 0.231 nan 8.230 nan 0.000 0.432 122 R N 0.409 120.937 120.500 0.046 0.000 2.083 122 R HA -0.246 4.094 4.340 -0.000 0.000 0.237 122 R C 2.243 178.575 176.300 0.053 0.000 1.137 122 R CA 1.975 58.103 56.100 0.047 0.000 0.951 122 R CB -0.211 30.116 30.300 0.046 0.000 0.851 122 R HN 0.363 nan 8.270 nan 0.000 0.434 123 E N -0.357 119.879 120.200 0.060 0.000 2.118 123 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 123 E C 1.297 177.943 176.600 0.077 0.000 0.992 123 E CA 1.249 57.688 56.400 0.065 0.000 0.804 123 E CB -0.067 29.676 29.700 0.071 0.000 0.741 123 E HN 0.509 nan 8.360 nan 0.000 0.458 124 A N 0.599 123.475 122.820 0.092 0.000 2.238 124 A HA 0.019 4.339 4.320 -0.000 0.000 0.208 124 A C 0.428 178.068 177.584 0.093 0.000 1.177 124 A CA 0.364 52.477 52.037 0.126 0.000 0.804 124 A CB -0.184 18.905 19.000 0.149 0.000 0.823 124 A HN 0.272 nan 8.150 nan 0.000 0.482 125 K N -0.018 120.422 120.400 0.067 0.000 3.077 125 K HA -0.133 4.187 4.320 -0.000 0.000 0.264 125 K C -0.752 175.877 176.600 0.048 0.000 1.008 125 K CA 1.043 57.362 56.287 0.052 0.000 0.740 125 K CB -2.400 30.129 32.500 0.049 0.000 1.273 125 K HN 0.465 nan 8.250 nan 0.000 0.477 126 T N 0.471 115.052 114.554 0.046 0.000 2.807 126 T HA 0.410 4.760 4.350 -0.000 0.000 0.279 126 T C 0.135 174.857 174.700 0.037 0.000 0.993 126 T CA -0.745 61.378 62.100 0.038 0.000 0.970 126 T CB 2.071 70.953 68.868 0.025 0.000 0.950 126 T HN 0.001 nan 8.240 nan 0.000 0.441 127 V N 4.054 123.992 119.914 0.040 0.000 2.498 127 V HA 0.312 4.432 4.120 -0.000 0.000 0.279 127 V C 0.017 176.126 176.094 0.026 0.000 1.048 127 V CA -0.771 61.549 62.300 0.034 0.000 0.967 127 V CB 1.214 33.059 31.823 0.038 0.000 0.988 127 V HN 0.653 nan 8.190 nan 0.000 0.473 128 L N 5.946 127.180 121.223 0.019 0.000 2.261 128 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 128 L C 0.556 177.426 176.870 0.000 0.000 1.059 128 L CA 0.266 55.112 54.840 0.009 0.000 0.816 128 L CB 0.878 42.945 42.059 0.012 0.000 1.191 128 L HN 0.472 nan 8.230 nan 0.000 0.431 129 L N 4.889 126.107 121.223 -0.008 0.000 2.558 129 L HA 0.517 4.857 4.340 -0.000 0.000 0.225 129 L C 1.092 177.944 176.870 -0.031 0.000 1.128 129 L CA 0.740 55.569 54.840 -0.018 0.000 0.868 129 L CB -1.054 40.990 42.059 -0.024 0.000 1.006 129 L HN 0.879 nan 8.230 nan 0.000 0.454 130 G N -2.098 106.682 108.800 -0.034 0.000 2.332 130 G HA2 0.414 4.374 3.960 -0.000 0.000 0.265 130 G HA3 0.414 4.374 3.960 -0.000 0.000 0.265 130 G C -0.852 174.015 174.900 -0.055 0.000 1.329 130 G CA -0.309 44.763 45.100 -0.047 0.000 0.949 130 G HN 0.300 nan 8.290 nan 0.000 0.476 131 G N -1.594 107.164 108.800 -0.070 0.000 2.692 131 G HA2 0.699 4.659 3.960 -0.000 0.000 0.291 131 G HA3 0.699 4.659 3.960 -0.000 0.000 0.291 131 G C -1.969 172.910 174.900 -0.036 0.000 1.423 131 G CA -0.083 44.970 45.100 -0.079 0.000 0.843 131 G HN 1.445 nan 8.290 nan 0.000 0.486 132 H N -0.704 118.273 119.070 -0.154 0.000 2.759 132 H HA 0.695 5.251 4.556 -0.000 0.000 0.354 132 H C -0.489 174.768 175.328 -0.120 0.000 1.074 132 H CA -0.278 55.693 56.048 -0.128 0.000 1.226 132 H CB 1.925 31.625 29.762 -0.104 0.000 1.648 132 H HN 0.482 nan 8.280 nan 0.000 0.529 133 T N 6.143 120.352 114.554 -0.574 0.000 2.907 133 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 133 T C 0.171 174.533 174.700 -0.563 0.000 1.004 133 T CA -0.555 61.298 62.100 -0.411 0.000 1.063 133 T CB 0.307 69.092 68.868 -0.137 0.000 0.992 133 T HN 0.562 nan 8.240 nan 0.000 0.483 134 I N -0.993 119.423 120.570 -0.257 0.000 2.646 134 I HA 0.559 4.729 4.170 -0.000 0.000 0.299 134 I C -0.865 175.225 176.117 -0.044 0.000 1.036 134 I CA -1.108 60.101 61.300 -0.151 0.000 1.074 134 I CB 2.007 39.968 38.000 -0.066 0.000 1.258 134 I HN 0.296 nan 8.210 nan 0.000 0.430 135 D N 4.813 125.202 120.400 -0.019 0.000 2.402 135 D HA 0.235 4.875 4.640 -0.000 0.000 0.235 135 D C -0.988 175.327 176.300 0.024 0.000 1.226 135 D CA 0.806 54.810 54.000 0.006 0.000 0.918 135 D CB 0.676 41.481 40.800 0.008 0.000 1.043 135 D HN 0.541 nan 8.370 nan 0.000 0.506 136 D N 1.516 121.940 120.400 0.039 0.000 2.977 136 D HA 0.068 4.708 4.640 -0.000 0.000 0.220 136 D C 0.395 176.736 176.300 0.068 0.000 1.267 136 D CA -0.441 53.593 54.000 0.056 0.000 0.884 136 D CB 1.546 42.390 40.800 0.073 0.000 1.667 136 D HN -0.009 nan 8.370 nan 0.000 0.536 137 K N 1.126 121.560 120.400 0.057 0.000 2.305 137 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 137 K C 0.715 177.359 176.600 0.073 0.000 1.047 137 K CA 0.268 56.589 56.287 0.057 0.000 0.976 137 K CB 0.492 33.014 32.500 0.037 0.000 0.765 137 K HN 0.350 nan 8.250 nan 0.000 0.474 138 E N 2.814 123.060 120.200 0.076 0.000 2.180 138 E HA 0.086 4.436 4.350 -0.000 0.000 0.283 138 E C -2.511 174.172 176.600 0.138 0.000 1.061 138 E CA -2.575 53.874 56.400 0.082 0.000 0.861 138 E CB 0.665 30.404 29.700 0.066 0.000 1.056 138 E HN -0.159 nan 8.360 nan 0.000 0.407 139 P HA -0.050 nan 4.420 nan 0.000 0.260 139 P C -1.293 176.227 177.300 0.367 0.000 1.185 139 P CA 0.703 63.964 63.100 0.268 0.000 0.763 139 P CB 0.371 32.148 31.700 0.129 0.000 0.776 140 K N 2.743 123.462 120.400 0.531 0.000 2.546 140 K HA 0.629 4.949 4.320 -0.000 0.000 0.264 140 K C -1.517 175.423 176.600 0.567 0.000 0.937 140 K CA -0.657 55.960 56.287 0.550 0.000 0.833 140 K CB 2.137 34.815 32.500 0.296 0.000 1.378 140 K HN 0.256 nan 8.250 nan 0.000 0.432 141 F N 0.333 120.454 119.950 0.285 0.000 2.608 141 F HA 0.698 5.225 4.527 -0.000 0.000 0.309 141 F C -0.579 175.195 175.800 -0.044 0.000 1.103 141 F CA -0.028 57.943 58.000 -0.048 0.000 0.954 141 F CB 2.130 40.770 39.000 -0.600 0.000 1.267 141 F HN 0.640 nan 8.300 nan 0.000 0.444 142 G N 3.927 112.126 108.800 -1.002 0.000 2.494 142 G HA2 0.594 4.554 3.960 -0.000 0.000 0.308 142 G HA3 0.594 4.554 3.960 -0.000 0.000 0.308 142 G C -2.382 172.094 174.900 -0.707 0.000 1.263 142 G CA -0.832 43.885 45.100 -0.638 0.000 0.840 142 G HN 0.763 nan 8.290 nan 0.000 0.479 143 L N -0.111 120.912 121.223 -0.334 0.000 2.415 143 L HA 0.714 5.054 4.340 -0.000 0.000 0.256 143 L C -0.272 176.527 176.870 -0.118 0.000 1.010 143 L CA -1.000 53.700 54.840 -0.233 0.000 0.826 143 L CB 2.375 44.339 42.059 -0.160 0.000 1.405 143 L HN 0.599 nan 8.230 nan 0.000 0.410 144 S N 0.924 116.572 115.700 -0.085 0.000 2.462 144 S HA 0.803 5.273 4.470 -0.000 0.000 0.294 144 S C -0.893 173.703 174.600 -0.007 0.000 1.144 144 S CA -0.439 57.740 58.200 -0.036 0.000 1.088 144 S CB 1.126 64.296 63.200 -0.050 0.000 1.009 144 S HN 0.330 nan 8.310 nan 0.000 0.484 145 V N 3.243 123.179 119.914 0.037 0.000 2.789 145 V HA 0.863 4.983 4.120 -0.000 0.000 0.311 145 V C -0.085 176.098 176.094 0.147 0.000 1.073 145 V CA -0.843 61.489 62.300 0.055 0.000 0.921 145 V CB 1.642 33.461 31.823 -0.005 0.000 1.009 145 V HN 1.067 nan 8.190 nan 0.000 0.426 146 A N 2.505 125.436 122.820 0.186 0.000 2.331 146 A HA 0.981 5.301 4.320 -0.000 0.000 0.320 146 A C 0.045 177.768 177.584 0.232 0.000 1.138 146 A CA 0.012 52.222 52.037 0.288 0.000 0.790 146 A CB 1.524 20.793 19.000 0.448 0.000 1.206 146 A HN 1.281 nan 8.150 nan 0.000 0.470 147 G N 0.605 109.479 108.800 0.123 0.000 2.694 147 G HA2 0.691 4.651 3.960 -0.000 0.000 0.290 147 G HA3 0.691 4.651 3.960 -0.000 0.000 0.290 147 G C -0.718 174.029 174.900 -0.255 0.000 1.386 147 G CA -0.558 44.517 45.100 -0.043 0.000 0.872 147 G HN 1.310 nan 8.290 nan 0.000 0.475 148 I N -2.855 117.456 120.570 -0.432 0.000 2.646 148 I HA 0.690 4.860 4.170 -0.000 0.000 0.299 148 I C -0.954 174.986 176.117 -0.296 0.000 1.036 148 I CA -1.047 59.901 61.300 -0.587 0.000 1.074 148 I CB 2.296 39.767 38.000 -0.883 0.000 1.258 148 I HN 0.324 nan 8.210 nan 0.000 0.430 149 C N 5.136 124.293 119.300 -0.237 0.000 2.317 149 C HA 0.480 4.940 4.460 -0.000 0.000 0.306 149 C C -2.197 172.720 174.990 -0.121 0.000 1.087 149 C CA -1.155 57.798 59.018 -0.107 0.000 1.529 149 C CB -0.260 27.486 27.740 0.011 0.000 1.880 149 C HN 0.600 nan 8.230 nan 0.000 0.417 150 P HA 0.102 nan 4.420 nan 0.000 0.269 150 P C 0.257 177.514 177.300 -0.072 0.000 1.217 150 P CA 0.519 63.553 63.100 -0.110 0.000 0.783 150 P CB 0.292 31.932 31.700 -0.100 0.000 0.898 151 E N 0.962 121.122 120.200 -0.067 0.000 2.328 151 E HA -0.270 4.080 4.350 -0.000 0.000 0.233 151 E C 0.896 177.475 176.600 -0.034 0.000 1.219 151 E CA 0.587 56.958 56.400 -0.048 0.000 0.717 151 E CB -2.082 27.593 29.700 -0.042 0.000 1.210 151 E HN 0.918 nan 8.360 nan 0.000 0.381 152 G N 0.540 109.320 108.800 -0.034 0.000 2.212 152 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.267 152 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.267 152 G C 0.310 175.228 174.900 0.030 0.000 1.002 152 G CA 0.791 45.888 45.100 -0.005 0.000 0.729 152 G HN 0.339 nan 8.290 nan 0.000 0.517 153 K N 0.156 120.565 120.400 0.014 0.000 2.449 153 K HA 0.197 4.517 4.320 -0.000 0.000 0.237 153 K C -0.299 176.342 176.600 0.067 0.000 1.265 153 K CA -0.523 55.774 56.287 0.017 0.000 1.193 153 K CB -0.059 32.429 32.500 -0.019 0.000 1.515 153 K HN 0.381 nan 8.250 nan 0.000 0.259 154 Y N 3.128 123.401 120.300 -0.045 0.000 2.454 154 Y HA 0.182 4.732 4.550 -0.000 0.000 0.345 154 Y C -0.467 175.419 175.900 -0.023 0.000 0.970 154 Y CA -1.461 56.617 58.100 -0.036 0.000 1.204 154 Y CB 0.376 38.818 38.460 -0.030 0.000 1.122 154 Y HN 0.145 nan 8.280 nan 0.000 0.514 155 I N 6.856 127.218 120.570 -0.347 0.000 2.331 155 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 155 I C 0.698 176.519 176.117 -0.494 0.000 0.998 155 I CA -0.244 60.855 61.300 -0.334 0.000 1.267 155 I CB 0.807 38.705 38.000 -0.171 0.000 1.386 155 I HN 0.697 nan 8.210 nan 0.000 0.476 156 T N 2.641 116.958 114.554 -0.395 0.000 2.819 156 T HA 0.401 4.751 4.350 -0.000 0.000 0.271 156 T C 0.459 175.079 174.700 -0.133 0.000 0.986 156 T CA -0.506 61.410 62.100 -0.306 0.000 0.989 156 T CB 1.575 70.290 68.868 -0.254 0.000 1.396 156 T HN 0.554 nan 8.240 nan 0.000 0.597 157 Q N -0.031 119.719 119.800 -0.084 0.000 2.247 157 Q HA 0.221 4.561 4.340 -0.000 0.000 0.211 157 Q C 1.239 177.201 176.000 -0.064 0.000 0.861 157 Q CA 0.061 55.835 55.803 -0.048 0.000 0.949 157 Q CB 0.646 29.369 28.738 -0.025 0.000 1.115 157 Q HN 0.777 nan 8.270 nan 0.000 0.507 158 S N -1.873 113.787 115.700 -0.067 0.000 2.593 158 S HA 0.210 4.680 4.470 -0.000 0.000 0.236 158 S C 1.145 175.714 174.600 -0.052 0.000 0.991 158 S CA -0.113 58.048 58.200 -0.065 0.000 0.963 158 S CB 0.839 64.006 63.200 -0.054 0.000 0.865 158 S HN 0.248 nan 8.310 nan 0.000 0.488 159 G N 0.751 109.523 108.800 -0.047 0.000 3.502 159 G HA2 0.575 4.535 3.960 -0.000 0.000 0.267 159 G HA3 0.575 4.535 3.960 -0.000 0.000 0.267 159 G C 0.369 175.255 174.900 -0.023 0.000 1.090 159 G CA 0.037 45.117 45.100 -0.034 0.000 0.795 159 G HN 0.704 nan 8.290 nan 0.000 0.535 160 A N 0.217 123.022 122.820 -0.026 0.000 2.388 160 A HA 0.658 4.978 4.320 -0.000 0.000 0.257 160 A C 0.183 177.759 177.584 -0.014 0.000 1.095 160 A CA -0.123 51.907 52.037 -0.013 0.000 0.791 160 A CB 0.527 19.518 19.000 -0.015 0.000 1.029 160 A HN 0.427 nan 8.150 nan 0.000 0.489 161 Q N 0.588 120.387 119.800 -0.002 0.000 2.359 161 Q HA 0.552 4.892 4.340 -0.000 0.000 0.275 161 Q C -0.750 175.253 176.000 0.005 0.000 1.082 161 Q CA -1.126 54.676 55.803 -0.001 0.000 0.849 161 Q CB 1.843 30.582 28.738 0.003 0.000 1.377 161 Q HN 0.511 nan 8.270 nan 0.000 0.452 162 V N 0.861 120.779 119.914 0.005 0.000 2.843 162 V HA 0.242 4.362 4.120 -0.000 0.000 0.305 162 V C 1.236 177.341 176.094 0.019 0.000 1.065 162 V CA 1.423 63.730 62.300 0.012 0.000 1.116 162 V CB 0.538 32.368 31.823 0.011 0.000 0.968 162 V HN 1.097 nan 8.190 nan 0.000 0.487 163 G N 2.900 111.716 108.800 0.027 0.000 2.143 163 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 163 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 163 G C 0.081 175.000 174.900 0.031 0.000 0.981 163 G CA 0.211 45.330 45.100 0.031 0.000 0.665 163 G HN 0.672 nan 8.290 nan 0.000 0.528 164 Q N -0.730 119.089 119.800 0.033 0.000 2.205 164 Q HA 0.692 5.032 4.340 -0.000 0.000 0.249 164 Q C 0.532 176.556 176.000 0.040 0.000 0.948 164 Q CA -0.681 55.143 55.803 0.035 0.000 0.895 164 Q CB 1.391 30.150 28.738 0.035 0.000 1.249 164 Q HN 0.371 nan 8.270 nan 0.000 0.458 165 L N 1.952 123.197 121.223 0.036 0.000 2.350 165 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 165 L C -0.430 176.444 176.870 0.006 0.000 1.099 165 L CA -0.505 54.353 54.840 0.030 0.000 0.808 165 L CB 0.518 42.590 42.059 0.022 0.000 1.149 165 L HN 0.371 nan 8.230 nan 0.000 0.442 166 L N 4.359 125.585 121.223 0.005 0.000 2.264 166 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 166 L C -0.435 176.372 176.870 -0.105 0.000 1.044 166 L CA -0.377 54.440 54.840 -0.039 0.000 0.807 166 L CB 1.148 43.218 42.059 0.018 0.000 1.192 166 L HN 0.373 nan 8.230 nan 0.000 0.425 167 I N 4.778 125.157 120.570 -0.318 0.000 2.441 167 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 167 I C -0.425 175.448 176.117 -0.407 0.000 0.994 167 I CA -0.710 60.329 61.300 -0.436 0.000 1.144 167 I CB 1.807 39.251 38.000 -0.928 0.000 1.314 167 I HN 0.342 nan 8.210 nan 0.000 0.445 168 L N 5.479 126.654 121.223 -0.080 0.000 2.365 168 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 168 L C 0.839 177.872 176.870 0.271 0.000 1.000 168 L CA 0.026 54.905 54.840 0.064 0.000 0.819 168 L CB 2.007 44.112 42.059 0.076 0.000 1.284 168 L HN 0.752 nan 8.230 nan 0.000 0.418 169 T N -0.651 114.073 114.554 0.283 0.000 3.054 169 T HA 0.428 4.778 4.350 -0.000 0.000 0.255 169 T C 0.415 175.368 174.700 0.423 0.000 1.035 169 T CA -0.036 62.286 62.100 0.371 0.000 0.941 169 T CB -0.088 68.957 68.868 0.296 0.000 1.026 169 T HN 0.506 nan 8.240 nan 0.000 0.533 170 K N 1.262 121.840 120.400 0.297 0.000 2.532 170 K HA 0.526 4.846 4.320 -0.000 0.000 0.265 170 K C -3.243 173.274 176.600 -0.138 0.000 0.948 170 K CA -2.201 54.185 56.287 0.165 0.000 0.842 170 K CB 2.387 34.971 32.500 0.139 0.000 1.392 170 K HN -0.097 nan 8.250 nan 0.000 0.436 171 P HA 0.189 nan 4.420 nan 0.000 0.272 171 P C -0.554 176.591 177.300 -0.259 0.000 1.240 171 P CA -0.425 62.337 63.100 -0.564 0.000 0.791 171 P CB 0.397 31.545 31.700 -0.920 0.000 0.978 172 I N -3.711 116.743 120.570 -0.194 0.000 3.076 172 I HA 0.822 4.992 4.170 -0.000 0.000 0.313 172 I C 0.820 177.011 176.117 0.124 0.000 1.053 172 I CA -0.822 60.485 61.300 0.012 0.000 1.048 172 I CB 1.302 39.313 38.000 0.019 0.000 1.264 172 I HN 0.603 nan 8.210 nan 0.000 0.498 173 G N 1.016 109.937 108.800 0.201 0.000 2.175 173 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.182 173 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.182 173 G C 0.701 175.766 174.900 0.275 0.000 1.003 173 G CA 0.365 45.623 45.100 0.263 0.000 0.666 173 G HN 1.076 nan 8.290 nan 0.000 0.506 174 T N -1.735 112.965 114.554 0.244 0.000 2.867 174 T HA 0.156 4.506 4.350 -0.000 0.000 0.268 174 T C 2.488 177.241 174.700 0.088 0.000 1.057 174 T CA 1.864 64.043 62.100 0.130 0.000 1.136 174 T CB -0.470 68.474 68.868 0.125 0.000 0.874 174 T HN 1.167 nan 8.240 nan 0.000 0.466 175 G N 1.759 110.624 108.800 0.108 0.000 2.446 175 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 175 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 175 G C 1.521 176.475 174.900 0.090 0.000 1.168 175 G CA 0.833 45.989 45.100 0.093 0.000 0.771 175 G HN 0.578 nan 8.290 nan 0.000 0.551 176 I N 0.409 121.047 120.570 0.113 0.000 2.394 176 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 176 I C 2.579 178.739 176.117 0.071 0.000 1.136 176 I CA 0.586 61.955 61.300 0.115 0.000 1.425 176 I CB -0.115 37.970 38.000 0.141 0.000 1.079 176 I HN 0.139 nan 8.210 nan 0.000 0.425 177 L N 0.054 121.307 121.223 0.049 0.000 2.131 177 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 177 L C 2.433 179.297 176.870 -0.011 0.000 1.087 177 L CA 1.164 56.005 54.840 0.002 0.000 0.767 177 L CB -0.375 41.647 42.059 -0.061 0.000 0.917 177 L HN 0.183 nan 8.230 nan 0.000 0.441 178 I N 0.159 120.728 120.570 -0.003 0.000 2.493 178 I HA -0.241 3.928 4.170 -0.000 0.000 0.254 178 I C 2.603 178.712 176.117 -0.013 0.000 1.160 178 I CA 0.851 62.144 61.300 -0.013 0.000 1.445 178 I CB -0.136 37.861 38.000 -0.005 0.000 1.086 178 I HN 0.196 nan 8.210 nan 0.000 0.433 179 K N 1.727 122.130 120.400 0.004 0.000 2.001 179 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 179 K C 2.033 178.625 176.600 -0.014 0.000 1.048 179 K CA 1.826 58.112 56.287 -0.002 0.000 0.932 179 K CB -0.937 31.574 32.500 0.019 0.000 0.715 179 K HN 0.196 nan 8.250 nan 0.000 0.437 180 G N 1.067 109.864 108.800 -0.005 0.000 2.450 180 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.220 180 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.220 180 G C 1.549 176.437 174.900 -0.021 0.000 1.130 180 G CA 0.867 45.960 45.100 -0.011 0.000 0.760 180 G HN 0.327 nan 8.290 nan 0.000 0.557 181 L N -0.259 120.949 121.223 -0.025 0.000 2.093 181 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 181 L C 2.818 179.666 176.870 -0.037 0.000 1.085 181 L CA 1.453 56.273 54.840 -0.032 0.000 0.755 181 L CB -0.185 41.852 42.059 -0.038 0.000 0.904 181 L HN 0.244 nan 8.230 nan 0.000 0.435 182 K N -0.450 119.926 120.400 -0.040 0.000 2.155 182 K HA -0.127 4.192 4.320 -0.000 0.000 0.203 182 K C 1.407 177.983 176.600 -0.040 0.000 1.052 182 K CA 0.835 57.095 56.287 -0.045 0.000 0.948 182 K CB 0.241 32.712 32.500 -0.048 0.000 0.728 182 K HN 0.211 nan 8.250 nan 0.000 0.448 183 E N -0.184 119.994 120.200 -0.037 0.000 2.463 183 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 183 E C 0.911 177.492 176.600 -0.031 0.000 1.083 183 E CA 0.674 57.052 56.400 -0.036 0.000 0.872 183 E CB 0.344 30.021 29.700 -0.038 0.000 0.966 183 E HN 0.584 nan 8.360 nan 0.000 0.491 184 G N 1.581 110.362 108.800 -0.030 0.000 2.205 184 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.269 184 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.269 184 G C 1.087 175.973 174.900 -0.023 0.000 0.977 184 G CA 0.558 45.642 45.100 -0.027 0.000 0.652 184 G HN 0.339 nan 8.290 nan 0.000 0.539 185 I N -0.962 119.595 120.570 -0.022 0.000 2.394 185 I HA 0.123 4.293 4.170 -0.000 0.000 0.251 185 I C 1.244 177.351 176.117 -0.016 0.000 1.136 185 I CA 1.098 62.388 61.300 -0.018 0.000 1.425 185 I CB -0.751 37.239 38.000 -0.017 0.000 1.079 185 I HN 0.143 nan 8.210 nan 0.000 0.425 186 L N -0.333 120.879 121.223 -0.018 0.000 2.323 186 L HA 0.422 4.762 4.340 -0.000 0.000 0.265 186 L C 0.091 176.949 176.870 -0.021 0.000 1.012 186 L CA -0.510 54.319 54.840 -0.018 0.000 0.820 186 L CB 1.709 43.757 42.059 -0.019 0.000 1.334 186 L HN -0.098 nan 8.230 nan 0.000 0.427 187 K N 0.256 120.644 120.400 -0.019 0.000 2.156 187 K HA 0.299 4.619 4.320 -0.000 0.000 0.250 187 K C 0.382 176.970 176.600 -0.021 0.000 0.955 187 K CA -0.679 55.596 56.287 -0.019 0.000 0.855 187 K CB 1.803 34.294 32.500 -0.015 0.000 1.101 187 K HN 0.505 nan 8.250 nan 0.000 0.434 188 E N 1.737 121.925 120.200 -0.021 0.000 2.086 188 E HA -0.277 4.073 4.350 -0.000 0.000 0.200 188 E C 0.905 177.495 176.600 -0.017 0.000 1.012 188 E CA 2.037 58.425 56.400 -0.019 0.000 0.812 188 E CB 0.118 29.810 29.700 -0.013 0.000 0.743 188 E HN 0.553 nan 8.360 nan 0.000 0.453 189 E N 0.515 120.707 120.200 -0.013 0.000 2.204 189 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 189 E C 1.511 178.103 176.600 -0.013 0.000 0.990 189 E CA 1.285 57.679 56.400 -0.009 0.000 0.821 189 E CB -0.173 29.523 29.700 -0.006 0.000 0.750 189 E HN 0.397 nan 8.360 nan 0.000 0.477 190 D N 0.095 120.485 120.400 -0.017 0.000 2.309 190 D HA -0.095 4.545 4.640 -0.000 0.000 0.212 190 D C 1.232 177.510 176.300 -0.036 0.000 0.968 190 D CA 0.794 54.782 54.000 -0.019 0.000 0.882 190 D CB 0.009 40.798 40.800 -0.018 0.000 0.918 190 D HN 0.433 nan 8.370 nan 0.000 0.503 191 I N -2.805 117.735 120.570 -0.051 0.000 3.424 191 I HA 0.274 4.444 4.170 -0.000 0.000 0.339 191 I C 0.685 176.753 176.117 -0.083 0.000 1.549 191 I CA -0.452 60.790 61.300 -0.097 0.000 1.049 191 I CB 0.283 38.213 38.000 -0.116 0.000 1.439 191 I HN -0.370 nan 8.210 nan 0.000 0.500 192 N N 2.205 120.881 118.700 -0.039 0.000 2.223 192 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 192 N C 1.643 177.150 175.510 -0.005 0.000 1.016 192 N CA 1.460 54.503 53.050 -0.012 0.000 0.863 192 N CB 0.012 38.503 38.487 0.007 0.000 0.983 192 N HN 0.692 nan 8.380 nan 0.000 0.429 193 E N 0.813 121.005 120.200 -0.013 0.000 2.051 193 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 193 E C 1.797 178.406 176.600 0.014 0.000 0.991 193 E CA 1.217 57.644 56.400 0.044 0.000 0.799 193 E CB -0.035 29.728 29.700 0.105 0.000 0.748 193 E HN 0.286 nan 8.360 nan 0.000 0.449 194 A N 1.182 123.852 122.820 -0.250 0.000 1.902 194 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 194 A C 2.217 179.768 177.584 -0.055 0.000 1.181 194 A CA 1.392 53.218 52.037 -0.351 0.000 0.623 194 A CB -0.667 17.933 19.000 -0.667 0.000 0.818 194 A HN 0.371 nan 8.150 nan 0.000 0.443 195 I N -0.420 120.126 120.570 -0.040 0.000 2.208 195 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 195 I C 2.486 178.643 176.117 0.067 0.000 1.097 195 I CA 1.721 63.036 61.300 0.026 0.000 1.363 195 I CB -0.468 37.548 38.000 0.027 0.000 1.051 195 I HN 0.448 nan 8.210 nan 0.000 0.413 196 E N 0.653 120.895 120.200 0.070 0.000 2.077 196 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 196 E C 1.893 178.561 176.600 0.114 0.000 0.989 196 E CA 1.090 57.544 56.400 0.091 0.000 0.800 196 E CB -0.100 29.654 29.700 0.090 0.000 0.746 196 E HN 0.466 nan 8.360 nan 0.000 0.452 197 N N 0.193 118.979 118.700 0.142 0.000 2.270 197 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 197 N C 1.726 177.325 175.510 0.149 0.000 1.016 197 N CA 0.910 54.062 53.050 0.171 0.000 0.870 197 N CB -0.001 38.641 38.487 0.259 0.000 0.979 197 N HN 0.219 nan 8.380 nan 0.000 0.431 198 M N -0.184 119.496 119.600 0.132 0.000 2.319 198 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 198 M C 1.401 177.773 176.300 0.120 0.000 1.068 198 M CA 0.719 56.093 55.300 0.124 0.000 1.118 198 M CB 0.038 32.703 32.600 0.108 0.000 1.395 198 M HN 0.010 nan 8.290 nan 0.000 0.435 199 L N 0.261 121.552 121.223 0.113 0.000 2.240 199 L HA 0.192 4.532 4.340 -0.000 0.000 0.211 199 L C 1.182 178.116 176.870 0.106 0.000 1.106 199 L CA 0.553 55.459 54.840 0.109 0.000 0.793 199 L CB -0.836 41.288 42.059 0.109 0.000 0.927 199 L HN 0.071 nan 8.230 nan 0.000 0.446 200 A N 0.090 122.974 122.820 0.106 0.000 2.488 200 A HA 0.270 4.590 4.320 -0.000 0.000 0.249 200 A C -0.089 177.550 177.584 0.092 0.000 1.083 200 A CA -0.329 51.764 52.037 0.092 0.000 0.768 200 A CB -0.274 18.781 19.000 0.091 0.000 1.017 200 A HN 0.084 nan 8.150 nan 0.000 0.496 201 L N 2.294 123.560 121.223 0.072 0.000 2.426 201 L HA 0.136 4.476 4.340 -0.000 0.000 0.271 201 L C 0.987 177.800 176.870 -0.094 0.000 1.169 201 L CA 0.329 55.209 54.840 0.065 0.000 0.836 201 L CB 0.231 42.327 42.059 0.062 0.000 1.112 201 L HN 0.690 nan 8.230 nan 0.000 0.465 202 N N 1.503 120.090 118.700 -0.189 0.000 2.322 202 N HA -0.049 4.691 4.740 -0.000 0.000 0.216 202 N C 0.843 175.891 175.510 -0.772 0.000 1.144 202 N CA 0.102 52.983 53.050 -0.283 0.000 0.830 202 N CB -0.025 38.467 38.487 0.009 0.000 1.034 202 N HN 0.608 nan 8.380 nan 0.000 0.484 203 D N 0.319 120.063 120.400 -1.092 0.000 2.117 203 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 203 D C 1.245 177.321 176.300 -0.373 0.000 0.982 203 D CA 1.157 54.595 54.000 -0.937 0.000 0.828 203 D CB -0.030 40.423 40.800 -0.579 0.000 0.967 203 D HN 0.145 nan 8.370 nan 0.000 0.464 204 K N 0.616 120.870 120.400 -0.244 0.000 2.097 204 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 204 K C 2.378 178.912 176.600 -0.109 0.000 1.050 204 K CA 1.181 57.389 56.287 -0.130 0.000 0.938 204 K CB -0.149 32.306 32.500 -0.075 0.000 0.718 204 K HN 0.179 nan 8.250 nan 0.000 0.442 205 A N 1.805 124.565 122.820 -0.100 0.000 1.933 205 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 205 A C 2.117 179.634 177.584 -0.112 0.000 1.175 205 A CA 1.325 53.345 52.037 -0.028 0.000 0.628 205 A CB -0.450 18.581 19.000 0.051 0.000 0.814 205 A HN 0.227 nan 8.150 nan 0.000 0.444 206 R N -0.137 120.270 120.500 -0.155 0.000 2.073 206 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 206 R C 1.643 177.838 176.300 -0.174 0.000 1.134 206 R CA 1.835 57.845 56.100 -0.150 0.000 0.952 206 R CB -0.421 29.830 30.300 -0.082 0.000 0.850 206 R HN 0.487 nan 8.270 nan 0.000 0.433 207 N N 1.207 119.820 118.700 -0.146 0.000 2.104 207 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 207 N C 1.705 177.126 175.510 -0.149 0.000 1.024 207 N CA 1.126 54.101 53.050 -0.125 0.000 0.853 207 N CB -0.441 37.987 38.487 -0.098 0.000 1.008 207 N HN 0.195 nan 8.380 nan 0.000 0.424 208 L N 0.822 121.952 121.223 -0.154 0.000 2.017 208 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 208 L C 2.179 178.878 176.870 -0.286 0.000 1.073 208 L CA 1.527 56.275 54.840 -0.154 0.000 0.745 208 L CB -0.662 41.357 42.059 -0.067 0.000 0.894 208 L HN 0.154 nan 8.230 nan 0.000 0.432 209 M N -0.974 118.296 119.600 -0.549 0.000 2.108 209 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 209 M C 2.225 178.241 176.300 -0.474 0.000 1.066 209 M CA 2.059 56.762 55.300 -0.994 0.000 1.107 209 M CB -0.574 31.323 32.600 -1.173 0.000 1.356 209 M HN 0.399 nan 8.290 nan 0.000 0.406 210 L N -0.813 120.231 121.223 -0.300 0.000 2.072 210 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 210 L C 2.656 179.442 176.870 -0.140 0.000 1.079 210 L CA 1.281 56.012 54.840 -0.182 0.000 0.752 210 L CB -0.777 41.203 42.059 -0.132 0.000 0.906 210 L HN 0.357 nan 8.230 nan 0.000 0.436 211 S N 0.157 115.774 115.700 -0.138 0.000 2.399 211 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 211 S C 1.727 176.274 174.600 -0.088 0.000 1.022 211 S CA 1.069 59.208 58.200 -0.101 0.000 0.983 211 S CB -0.138 63.005 63.200 -0.096 0.000 0.803 211 S HN 0.352 nan 8.310 nan 0.000 0.480 212 L N 1.119 122.282 121.223 -0.100 0.000 2.612 212 L HA 0.187 4.527 4.340 -0.000 0.000 0.230 212 L C -0.084 176.762 176.870 -0.040 0.000 1.140 212 L CA 0.077 54.884 54.840 -0.054 0.000 0.896 212 L CB -0.323 41.731 42.059 -0.007 0.000 1.065 212 L HN 0.187 nan 8.230 nan 0.000 0.447 213 D N 0.518 120.878 120.400 -0.067 0.000 2.723 213 D HA -0.164 4.475 4.640 -0.000 0.000 0.236 213 D C 0.663 176.944 176.300 -0.032 0.000 1.138 213 D CA 0.858 54.827 54.000 -0.051 0.000 0.676 213 D CB -0.758 40.023 40.800 -0.031 0.000 1.069 213 D HN 0.388 nan 8.370 nan 0.000 0.430 214 A N 0.384 123.172 122.820 -0.053 0.000 2.555 214 A HA 0.268 4.588 4.320 -0.000 0.000 0.233 214 A C 1.720 179.306 177.584 0.004 0.000 1.060 214 A CA 1.030 53.078 52.037 0.019 0.000 0.759 214 A CB 0.369 19.354 19.000 -0.025 0.000 0.995 214 A HN 0.369 nan 8.150 nan 0.000 0.506 215 T N -1.220 113.356 114.554 0.037 0.000 3.057 215 T HA 0.526 4.876 4.350 -0.000 0.000 0.254 215 T C 0.441 175.140 174.700 -0.002 0.000 1.094 215 T CA 0.732 62.838 62.100 0.009 0.000 1.088 215 T CB -0.111 68.765 68.868 0.014 0.000 0.934 215 T HN 1.901 nan 8.240 nan 0.000 0.497 216 A N -0.511 122.327 122.820 0.030 0.000 2.604 216 A HA 0.704 5.024 4.320 -0.000 0.000 0.295 216 A C -1.210 176.422 177.584 0.081 0.000 1.067 216 A CA -0.852 51.195 52.037 0.017 0.000 0.683 216 A CB 1.424 20.430 19.000 0.010 0.000 1.281 216 A HN 0.597 nan 8.150 nan 0.000 0.407 217 C N 0.379 119.712 119.300 0.054 0.000 3.171 217 C HA 0.936 5.396 4.460 -0.000 0.000 0.336 217 C C -0.449 174.591 174.990 0.083 0.000 1.198 217 C CA 0.708 59.797 59.018 0.117 0.000 1.319 217 C CB 1.019 28.809 27.740 0.082 0.000 1.682 217 C HN 1.798 nan 8.230 nan 0.000 0.497 218 T N 2.230 116.856 114.554 0.121 0.000 2.792 218 T HA 0.634 4.984 4.350 -0.000 0.000 0.303 218 T C -1.984 172.770 174.700 0.090 0.000 1.310 218 T CA -0.236 61.926 62.100 0.104 0.000 1.007 218 T CB 1.618 70.568 68.868 0.137 0.000 1.335 218 T HN 0.943 nan 8.240 nan 0.000 0.504 219 D N 0.797 121.215 120.400 0.028 0.000 2.326 219 D HA 0.516 5.156 4.640 -0.000 0.000 0.248 219 D C -0.532 175.617 176.300 -0.251 0.000 1.001 219 D CA -0.616 53.373 54.000 -0.019 0.000 0.961 219 D CB 1.261 42.075 40.800 0.023 0.000 1.183 219 D HN 0.345 nan 8.370 nan 0.000 0.502 220 V N 1.048 120.840 119.914 -0.204 0.000 2.333 220 V HA 0.426 4.546 4.120 -0.000 0.000 0.274 220 V C 0.902 176.860 176.094 -0.226 0.000 1.028 220 V CA -0.034 62.074 62.300 -0.320 0.000 0.851 220 V CB 0.229 32.047 31.823 -0.007 0.000 1.000 220 V HN 0.941 nan 8.190 nan 0.000 0.456 221 T N 1.720 116.079 114.554 -0.325 0.000 2.405 221 T HA 0.375 4.725 4.350 -0.000 0.000 0.197 221 T C 1.689 176.537 174.700 0.246 0.000 0.784 221 T CA 0.410 62.541 62.100 0.052 0.000 1.262 221 T CB 0.453 69.335 68.868 0.024 0.000 2.105 221 T HN 0.514 nan 8.240 nan 0.000 0.474 222 G N 0.255 109.120 108.800 0.108 0.000 2.485 222 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.221 222 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.221 222 G C 0.934 175.825 174.900 -0.014 0.000 1.115 222 G CA 0.555 45.631 45.100 -0.040 0.000 0.751 222 G HN 0.496 nan 8.290 nan 0.000 0.567 223 F N 1.308 121.403 119.950 0.240 0.000 2.811 223 F HA 0.356 4.883 4.527 -0.000 0.000 0.301 223 F C 1.785 177.630 175.800 0.075 0.000 1.151 223 F CA 0.017 58.022 58.000 0.008 0.000 1.412 223 F CB -0.434 38.346 39.000 -0.367 0.000 1.113 223 F HN 0.355 nan 8.300 nan 0.000 0.579 224 G N 0.294 109.315 108.800 0.369 0.000 2.781 224 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.683 224 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.683 224 G C 0.332 175.436 174.900 0.339 0.000 1.390 224 G CA -0.309 44.967 45.100 0.293 0.000 0.850 224 G HN 0.240 nan 8.290 nan 0.000 0.557 225 L N 0.598 121.956 121.223 0.225 0.000 1.989 225 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 225 L C 2.888 179.866 176.870 0.181 0.000 1.071 225 L CA 2.712 57.669 54.840 0.195 0.000 0.749 225 L CB -0.769 41.354 42.059 0.107 0.000 0.890 225 L HN 0.667 nan 8.230 nan 0.000 0.431 226 L N -0.779 120.521 121.223 0.129 0.000 2.042 226 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 226 L C 2.552 179.496 176.870 0.124 0.000 1.076 226 L CA 1.394 56.293 54.840 0.098 0.000 0.749 226 L CB -1.614 40.468 42.059 0.038 0.000 0.893 226 L HN 0.488 nan 8.230 nan 0.000 0.432 227 G N -1.206 107.664 108.800 0.117 0.000 2.421 227 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 227 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 227 G C 1.394 176.309 174.900 0.025 0.000 1.171 227 G CA 0.470 45.606 45.100 0.061 0.000 0.775 227 G HN 0.383 nan 8.290 nan 0.000 0.543 228 H N 0.602 119.806 119.070 0.223 0.000 2.423 228 H HA 0.098 4.654 4.556 -0.000 0.000 0.297 228 H C 2.882 178.283 175.328 0.122 0.000 1.075 228 H CA 1.021 57.181 56.048 0.188 0.000 1.342 228 H CB -0.164 29.719 29.762 0.202 0.000 1.395 228 H HN 0.404 nan 8.280 nan 0.000 0.530 229 A N 1.169 124.122 122.820 0.222 0.000 1.930 229 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 229 A C 2.302 179.969 177.584 0.139 0.000 1.175 229 A CA 0.804 52.935 52.037 0.157 0.000 0.627 229 A CB -1.082 18.005 19.000 0.145 0.000 0.815 229 A HN 0.623 nan 8.150 nan 0.000 0.443 230 W N 1.068 122.331 121.300 -0.061 0.000 2.402 230 W HA -0.159 4.500 4.660 -0.000 0.000 0.286 230 W C 1.405 177.831 176.519 -0.156 0.000 1.221 230 W CA 1.351 58.610 57.345 -0.144 0.000 1.257 230 W CB -0.139 29.182 29.460 -0.230 0.000 1.120 230 W HN 0.381 nan 8.180 nan 0.000 0.551 231 N N 1.072 119.679 118.700 -0.155 0.000 2.166 231 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 231 N C 1.686 177.055 175.510 -0.235 0.000 1.019 231 N CA 1.912 54.831 53.050 -0.218 0.000 0.856 231 N CB -0.715 37.754 38.487 -0.030 0.000 0.993 231 N HN 0.301 nan 8.380 nan 0.000 0.426 232 I N 0.248 120.732 120.570 -0.144 0.000 2.286 232 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 232 I C 2.135 178.113 176.117 -0.232 0.000 1.104 232 I CA 0.559 61.784 61.300 -0.125 0.000 1.397 232 I CB -0.198 37.782 38.000 -0.034 0.000 1.072 232 I HN 0.125 nan 8.210 nan 0.000 0.417 233 C N 1.021 120.119 119.300 -0.336 0.000 2.432 233 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 233 C C 2.796 177.379 174.990 -0.678 0.000 1.249 233 C CA 0.885 59.622 59.018 -0.468 0.000 1.725 233 C CB -0.925 26.499 27.740 -0.527 0.000 2.028 233 C HN 0.420 nan 8.230 nan 0.000 0.477 234 K N 0.753 120.547 120.400 -1.010 0.000 2.002 234 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 234 K C 1.754 178.102 176.600 -0.421 0.000 1.048 234 K CA 1.350 57.146 56.287 -0.818 0.000 0.930 234 K CB -0.352 31.624 32.500 -0.875 0.000 0.714 234 K HN 0.504 nan 8.250 nan 0.000 0.438 235 N N 0.419 118.923 118.700 -0.327 0.000 2.381 235 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 235 N C 1.267 176.686 175.510 -0.152 0.000 1.025 235 N CA 0.944 53.880 53.050 -0.190 0.000 0.888 235 N CB 0.140 38.546 38.487 -0.135 0.000 0.965 235 N HN 0.032 nan 8.380 nan 0.000 0.438 236 S N 0.486 116.082 115.700 -0.174 0.000 2.556 236 S HA 0.016 4.486 4.470 -0.000 0.000 0.216 236 S C 0.278 174.802 174.600 -0.127 0.000 0.970 236 S CA -0.402 57.724 58.200 -0.123 0.000 0.912 236 S CB -0.023 63.115 63.200 -0.102 0.000 0.790 236 S HN 0.388 nan 8.310 nan 0.000 0.504 237 N N 0.806 119.398 118.700 -0.179 0.000 2.696 237 N HA -0.193 4.547 4.740 -0.000 0.000 0.256 237 N C -0.799 174.639 175.510 -0.120 0.000 1.031 237 N CA 0.374 53.329 53.050 -0.158 0.000 0.730 237 N CB -1.178 37.249 38.487 -0.100 0.000 0.894 237 N HN 0.385 nan 8.380 nan 0.000 0.544 238 I N -1.176 119.304 120.570 -0.150 0.000 3.493 238 I HA 0.838 5.008 4.170 -0.000 0.000 0.315 238 I C 0.559 176.638 176.117 -0.063 0.000 1.202 238 I CA -0.062 61.190 61.300 -0.080 0.000 0.943 238 I CB 1.631 39.596 38.000 -0.059 0.000 1.349 238 I HN 0.150 nan 8.210 nan 0.000 0.480 239 G N 0.417 109.220 108.800 0.006 0.000 2.685 239 G HA2 0.889 4.849 3.960 -0.000 0.000 0.298 239 G HA3 0.889 4.849 3.960 -0.000 0.000 0.298 239 G C -1.954 172.987 174.900 0.069 0.000 1.277 239 G CA -0.285 44.861 45.100 0.077 0.000 0.986 239 G HN 0.884 nan 8.290 nan 0.000 0.487 240 A N 0.019 122.900 122.820 0.102 0.000 2.475 240 A HA 0.845 5.165 4.320 -0.000 0.000 0.301 240 A C -0.541 177.065 177.584 0.036 0.000 1.059 240 A CA -0.752 51.328 52.037 0.073 0.000 0.710 240 A CB 1.803 20.857 19.000 0.091 0.000 1.288 240 A HN 0.719 nan 8.150 nan 0.000 0.408 241 R N 2.420 122.928 120.500 0.014 0.000 2.388 241 R HA 0.646 4.986 4.340 -0.000 0.000 0.314 241 R C -1.739 174.494 176.300 -0.112 0.000 0.959 241 R CA -0.357 55.690 56.100 -0.088 0.000 0.851 241 R CB 0.639 30.889 30.300 -0.083 0.000 1.168 241 R HN 0.698 nan 8.270 nan 0.000 0.472 242 I N 4.829 125.291 120.570 -0.179 0.000 2.404 242 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 242 I C -0.787 175.188 176.117 -0.237 0.000 0.992 242 I CA -0.844 60.405 61.300 -0.085 0.000 1.149 242 I CB 1.503 39.502 38.000 -0.002 0.000 1.315 242 I HN 0.501 nan 8.210 nan 0.000 0.446 243 F N 5.934 125.908 119.950 0.040 0.000 2.334 243 F HA 0.212 4.739 4.527 -0.000 0.000 0.367 243 F C 0.917 176.758 175.800 0.069 0.000 1.115 243 F CA -0.529 57.506 58.000 0.058 0.000 1.116 243 F CB 0.583 39.608 39.000 0.041 0.000 1.230 243 F HN 0.413 nan 8.300 nan 0.000 0.484 244 F N 2.205 122.194 119.950 0.066 0.000 2.115 244 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 244 F C 2.086 177.952 175.800 0.111 0.000 1.092 244 F CA 1.851 59.875 58.000 0.040 0.000 1.245 244 F CB 0.164 39.129 39.000 -0.059 0.000 0.995 244 F HN 0.398 nan 8.300 nan 0.000 0.481 245 E N 0.183 120.523 120.200 0.233 0.000 2.472 245 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 245 E C 1.669 178.269 176.600 -0.001 0.000 1.046 245 E CA 0.610 57.085 56.400 0.125 0.000 0.871 245 E CB -0.213 29.605 29.700 0.196 0.000 0.806 245 E HN 0.466 nan 8.360 nan 0.000 0.533 246 K N 0.112 120.519 120.400 0.012 0.000 2.354 246 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 246 K C 0.526 177.069 176.600 -0.095 0.000 1.038 246 K CA -0.025 56.260 56.287 -0.005 0.000 1.052 246 K CB 0.679 33.215 32.500 0.061 0.000 0.861 246 K HN -0.071 nan 8.250 nan 0.000 0.535 247 V N 5.872 125.673 119.914 -0.189 0.000 2.508 247 V HA 0.086 4.206 4.120 -0.000 0.000 0.281 247 V C -2.087 173.740 176.094 -0.446 0.000 1.041 247 V CA -1.360 60.779 62.300 -0.267 0.000 1.016 247 V CB 0.714 32.397 31.823 -0.233 0.000 0.984 247 V HN 0.089 nan 8.190 nan 0.000 0.478 248 P HA 0.402 nan 4.420 nan 0.000 0.285 248 P C -1.432 175.480 177.300 -0.647 0.000 1.259 248 P CA -0.069 62.420 63.100 -1.019 0.000 0.794 248 P CB 0.707 31.155 31.700 -2.087 0.000 0.940 249 Y N -0.111 119.852 120.300 -0.563 0.000 2.624 249 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 249 Y C -1.160 174.504 175.900 -0.393 0.000 1.155 249 Y CA -1.715 56.108 58.100 -0.462 0.000 1.046 249 Y CB 0.448 38.770 38.460 -0.229 0.000 1.316 249 Y HN 0.153 nan 8.280 nan 0.000 0.457 250 Y N 2.084 122.488 120.300 0.174 0.000 2.544 250 Y HA 0.082 4.632 4.550 -0.000 0.000 0.330 250 Y C 1.670 177.707 175.900 0.228 0.000 1.136 250 Y CA 0.073 58.244 58.100 0.119 0.000 1.417 250 Y CB 1.030 39.547 38.460 0.094 0.000 1.229 250 Y HN 0.782 nan 8.280 nan 0.000 0.532 251 Q N 2.263 122.210 119.800 0.246 0.000 2.135 251 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 251 Q C 1.731 177.858 176.000 0.212 0.000 0.981 251 Q CA 1.503 57.440 55.803 0.224 0.000 0.856 251 Q CB -0.299 28.507 28.738 0.113 0.000 0.902 251 Q HN 0.844 nan 8.270 nan 0.000 0.425 252 L N -0.196 121.142 121.223 0.191 0.000 2.191 252 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 252 L C 1.960 178.913 176.870 0.138 0.000 1.103 252 L CA 1.829 56.746 54.840 0.128 0.000 0.769 252 L CB -0.699 41.414 42.059 0.090 0.000 0.908 252 L HN 0.128 nan 8.230 nan 0.000 0.438 253 S N -0.858 114.973 115.700 0.219 0.000 2.383 253 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 253 S C 1.854 176.538 174.600 0.140 0.000 1.026 253 S CA 1.264 59.580 58.200 0.193 0.000 0.981 253 S CB -0.210 63.149 63.200 0.265 0.000 0.818 253 S HN 0.599 nan 8.310 nan 0.000 0.472 254 E N 1.758 122.053 120.200 0.159 0.000 2.072 254 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 254 E C 2.100 178.654 176.600 -0.077 0.000 0.985 254 E CA 0.736 57.171 56.400 0.058 0.000 0.801 254 E CB -0.198 29.601 29.700 0.165 0.000 0.750 254 E HN 0.389 nan 8.360 nan 0.000 0.452 255 N N 0.825 119.516 118.700 -0.015 0.000 2.149 255 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 255 N C 2.018 177.506 175.510 -0.036 0.000 1.019 255 N CA 1.146 54.167 53.050 -0.047 0.000 0.857 255 N CB -0.115 38.371 38.487 -0.002 0.000 0.997 255 N HN 0.256 nan 8.380 nan 0.000 0.426 256 L N 0.697 121.928 121.223 0.015 0.000 2.095 256 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 256 L C 2.590 179.506 176.870 0.076 0.000 1.080 256 L CA 0.739 55.602 54.840 0.039 0.000 0.759 256 L CB -0.630 41.465 42.059 0.061 0.000 0.914 256 L HN 0.001 nan 8.230 nan 0.000 0.439 257 V N -1.692 118.284 119.914 0.102 0.000 2.392 257 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 257 V C 2.318 178.484 176.094 0.119 0.000 1.059 257 V CA 1.641 64.048 62.300 0.179 0.000 1.051 257 V CB -0.976 30.955 31.823 0.180 0.000 0.658 257 V HN 0.398 nan 8.190 nan 0.000 0.455 258 K N 0.748 121.116 120.400 -0.054 0.000 2.097 258 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 258 K C 1.807 178.388 176.600 -0.033 0.000 1.049 258 K CA 1.482 57.684 56.287 -0.143 0.000 0.933 258 K CB -0.237 32.054 32.500 -0.349 0.000 0.717 258 K HN 0.498 nan 8.250 nan 0.000 0.442 259 K N 0.939 121.335 120.400 -0.007 0.000 2.589 259 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 259 K C -0.296 176.329 176.600 0.042 0.000 1.029 259 K CA 0.067 56.358 56.287 0.007 0.000 1.177 259 K CB 0.407 32.903 32.500 -0.007 0.000 0.902 259 K HN -0.026 nan 8.250 nan 0.000 0.501 260 K N 0.170 120.641 120.400 0.119 0.000 3.341 260 K HA -0.174 4.146 4.320 -0.000 0.000 0.305 260 K C -0.370 176.224 176.600 -0.010 0.000 1.270 260 K CA 0.729 57.108 56.287 0.154 0.000 0.897 260 K CB -1.464 31.066 32.500 0.051 0.000 1.264 260 K HN 0.219 nan 8.250 nan 0.000 0.468 261 I N 2.229 122.846 120.570 0.080 0.000 2.287 261 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 261 I C 0.166 176.361 176.117 0.129 0.000 1.069 261 I CA -0.345 60.955 61.300 -0.000 0.000 1.237 261 I CB -0.619 37.393 38.000 0.020 0.000 1.418 261 I HN 0.146 nan 8.210 nan 0.000 0.481 262 Y N 4.912 125.227 120.300 0.025 0.000 2.604 262 Y HA 0.676 5.226 4.550 -0.000 0.000 0.331 262 Y C -3.245 172.672 175.900 0.029 0.000 1.158 262 Y CA -2.822 55.299 58.100 0.034 0.000 1.056 262 Y CB 0.618 39.106 38.460 0.048 0.000 1.330 262 Y HN 0.213 nan 8.280 nan 0.000 0.457 263 P HA 0.200 nan 4.420 nan 0.000 0.272 263 P C 0.066 177.476 177.300 0.184 0.000 1.223 263 P CA -0.495 62.676 63.100 0.118 0.000 0.784 263 P CB 1.066 32.833 31.700 0.111 0.000 0.923 264 K N 0.745 121.204 120.400 0.098 0.000 2.288 264 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 264 K C 1.885 178.563 176.600 0.130 0.000 1.048 264 K CA 1.372 57.730 56.287 0.119 0.000 0.956 264 K CB -1.092 31.442 32.500 0.057 0.000 0.746 264 K HN 0.479 nan 8.250 nan 0.000 0.461 265 G N 1.393 110.260 108.800 0.112 0.000 2.462 265 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 265 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 265 G C 1.639 176.617 174.900 0.130 0.000 1.121 265 G CA 0.746 45.909 45.100 0.106 0.000 0.758 265 G HN 0.451 nan 8.290 nan 0.000 0.559 266 A N 0.800 123.711 122.820 0.151 0.000 1.898 266 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 266 A C 2.366 180.002 177.584 0.088 0.000 1.181 266 A CA 1.125 53.234 52.037 0.119 0.000 0.620 266 A CB -0.283 18.785 19.000 0.113 0.000 0.819 266 A HN 0.370 nan 8.150 nan 0.000 0.442 267 I N -0.341 120.304 120.570 0.125 0.000 2.226 267 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 267 I C 2.485 178.653 176.117 0.085 0.000 1.100 267 I CA 1.550 62.908 61.300 0.095 0.000 1.374 267 I CB -0.526 37.562 38.000 0.148 0.000 1.057 267 I HN 0.435 nan 8.210 nan 0.000 0.413 268 E N 0.910 121.170 120.200 0.101 0.000 2.051 268 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 268 E C 1.935 178.623 176.600 0.146 0.000 0.991 268 E CA 1.249 57.708 56.400 0.099 0.000 0.799 268 E CB -0.210 29.543 29.700 0.089 0.000 0.748 268 E HN 0.470 nan 8.360 nan 0.000 0.449 269 N N 1.170 119.974 118.700 0.173 0.000 2.069 269 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 269 N C 1.952 177.562 175.510 0.167 0.000 1.031 269 N CA 0.755 53.947 53.050 0.236 0.000 0.852 269 N CB -0.433 38.185 38.487 0.218 0.000 1.018 269 N HN 0.145 nan 8.380 nan 0.000 0.423 270 L N 1.384 122.657 121.223 0.083 0.000 2.012 270 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 270 L C 2.198 179.074 176.870 0.009 0.000 1.073 270 L CA 1.292 56.140 54.840 0.014 0.000 0.748 270 L CB -0.381 41.663 42.059 -0.026 0.000 0.891 270 L HN 0.282 nan 8.230 nan 0.000 0.431 271 N N 0.052 118.779 118.700 0.045 0.000 2.223 271 N HA -0.279 4.460 4.740 -0.000 0.000 0.185 271 N C 1.996 177.564 175.510 0.096 0.000 1.016 271 N CA 1.313 54.385 53.050 0.037 0.000 0.863 271 N CB -0.219 38.295 38.487 0.045 0.000 0.983 271 N HN 0.460 nan 8.380 nan 0.000 0.429 272 F N 1.354 121.281 119.950 -0.038 0.000 2.293 272 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 272 F C 1.807 177.569 175.800 -0.063 0.000 1.086 272 F CA 0.830 58.815 58.000 -0.025 0.000 1.375 272 F CB 0.379 39.386 39.000 0.012 0.000 1.045 272 F HN -0.034 nan 8.300 nan 0.000 0.516 273 V N -3.713 116.121 119.914 -0.134 0.000 3.578 273 V HA 0.159 4.279 4.120 -0.000 0.000 0.290 273 V C 1.595 177.468 176.094 -0.368 0.000 1.376 273 V CA -0.105 61.989 62.300 -0.343 0.000 1.083 273 V CB -0.025 31.614 31.823 -0.306 0.000 0.911 273 V HN -0.003 nan 8.190 nan 0.000 0.433 274 K N 1.750 121.979 120.400 -0.285 0.000 2.209 274 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 274 K C 1.500 177.856 176.600 -0.407 0.000 1.048 274 K CA 1.137 57.257 56.287 -0.278 0.000 0.940 274 K CB -0.402 31.990 32.500 -0.180 0.000 0.729 274 K HN 0.564 nan 8.250 nan 0.000 0.451 275 N N 0.158 118.457 118.700 -0.668 0.000 2.494 275 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 275 N C 0.330 175.242 175.510 -0.998 0.000 1.076 275 N CA 0.760 53.290 53.050 -0.867 0.000 0.908 275 N CB 0.145 37.967 38.487 -1.109 0.000 0.967 275 N HN 0.334 nan 8.380 nan 0.000 0.449 276 Y N -0.536 119.495 120.300 -0.448 0.000 2.738 276 Y HA 0.378 4.928 4.550 -0.000 0.000 0.249 276 Y C -0.212 175.385 175.900 -0.505 0.000 1.157 276 Y CA -0.844 56.910 58.100 -0.577 0.000 1.189 276 Y CB 0.109 37.825 38.460 -1.240 0.000 1.262 276 Y HN -0.147 nan 8.280 nan 0.000 0.554 277 L N 1.949 122.995 121.223 -0.295 0.000 2.322 277 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 277 L C -0.824 175.949 176.870 -0.162 0.000 1.014 277 L CA -0.996 53.712 54.840 -0.220 0.000 0.815 277 L CB 1.284 43.212 42.059 -0.218 0.000 1.247 277 L HN 0.003 nan 8.230 nan 0.000 0.421 278 K N 3.846 124.168 120.400 -0.129 0.000 2.483 278 K HA 0.658 4.978 4.320 -0.000 0.000 0.256 278 K C -1.233 175.299 176.600 -0.114 0.000 0.961 278 K CA -0.432 55.790 56.287 -0.108 0.000 0.873 278 K CB 1.666 34.116 32.500 -0.083 0.000 1.107 278 K HN 0.609 nan 8.250 nan 0.000 0.432 279 S N 1.761 117.390 115.700 -0.117 0.000 2.543 279 S HA 0.239 4.709 4.470 -0.000 0.000 0.274 279 S C -1.119 173.406 174.600 -0.124 0.000 1.149 279 S CA -0.686 57.437 58.200 -0.128 0.000 0.866 279 S CB 1.228 64.340 63.200 -0.147 0.000 1.111 279 S HN 0.691 nan 8.310 nan 0.000 0.457 280 N N 2.644 121.269 118.700 -0.125 0.000 2.200 280 N HA 0.381 5.121 4.740 -0.000 0.000 0.224 280 N C -0.467 174.955 175.510 -0.145 0.000 1.179 280 N CA -0.091 52.891 53.050 -0.115 0.000 0.877 280 N CB 0.070 38.505 38.487 -0.086 0.000 1.072 280 N HN 0.582 nan 8.380 nan 0.000 0.519 281 L N 0.250 121.353 121.223 -0.200 0.000 2.453 281 L HA 0.240 4.580 4.340 -0.000 0.000 0.261 281 L C 0.314 176.989 176.870 -0.324 0.000 1.179 281 L CA -0.702 53.960 54.840 -0.295 0.000 0.813 281 L CB 0.342 42.157 42.059 -0.407 0.000 1.110 281 L HN 0.129 nan 8.230 nan 0.000 0.466 282 D N 1.173 121.336 120.400 -0.395 0.000 2.449 282 D HA -0.068 4.572 4.640 -0.000 0.000 0.236 282 D C 0.862 176.905 176.300 -0.427 0.000 1.149 282 D CA 0.328 54.127 54.000 -0.335 0.000 0.878 282 D CB 0.549 41.184 40.800 -0.275 0.000 1.198 282 D HN 0.432 nan 8.370 nan 0.000 0.446 283 N N 1.354 119.925 118.700 -0.216 0.000 2.149 283 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 283 N C 1.750 177.139 175.510 -0.201 0.000 1.019 283 N CA 1.013 53.952 53.050 -0.185 0.000 0.857 283 N CB -0.075 38.363 38.487 -0.082 0.000 0.997 283 N HN 0.650 nan 8.380 nan 0.000 0.426 284 W N 0.858 122.053 121.300 -0.174 0.000 2.392 284 W HA -0.074 4.586 4.660 -0.000 0.000 0.279 284 W C 0.910 177.307 176.519 -0.204 0.000 1.225 284 W CA 0.498 57.734 57.345 -0.180 0.000 1.233 284 W CB -0.536 28.850 29.460 -0.124 0.000 1.122 284 W HN 0.052 nan 8.180 nan 0.000 0.561 285 K N 0.925 120.628 120.400 -1.161 0.000 2.116 285 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 285 K C 2.295 178.598 176.600 -0.496 0.000 1.052 285 K CA 1.347 56.878 56.287 -1.261 0.000 0.952 285 K CB -0.359 30.994 32.500 -1.911 0.000 0.729 285 K HN 0.173 nan 8.250 nan 0.000 0.446 286 L N 0.905 121.884 121.223 -0.407 0.000 2.217 286 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 286 L C 2.150 178.925 176.870 -0.158 0.000 1.107 286 L CA 0.399 55.103 54.840 -0.226 0.000 0.783 286 L CB -0.316 41.616 42.059 -0.212 0.000 0.919 286 L HN 0.153 nan 8.230 nan 0.000 0.442 287 I N -0.151 120.307 120.570 -0.187 0.000 2.233 287 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 287 I C 2.484 178.544 176.117 -0.096 0.000 1.093 287 I CA 1.433 62.617 61.300 -0.193 0.000 1.380 287 I CB -0.798 36.983 38.000 -0.365 0.000 1.067 287 I HN 0.261 nan 8.210 nan 0.000 0.413 288 L N 0.312 121.505 121.223 -0.050 0.000 2.012 288 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 288 L C 2.553 179.425 176.870 0.004 0.000 1.073 288 L CA 1.493 56.334 54.840 0.001 0.000 0.748 288 L CB -0.198 41.865 42.059 0.006 0.000 0.891 288 L HN 0.193 nan 8.230 nan 0.000 0.431 289 L N -1.089 120.138 121.223 0.007 0.000 2.265 289 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 289 L C 2.156 179.053 176.870 0.044 0.000 1.117 289 L CA 0.915 55.773 54.840 0.030 0.000 0.782 289 L CB -0.235 41.847 42.059 0.038 0.000 0.914 289 L HN 0.211 nan 8.230 nan 0.000 0.441 290 S N -2.074 113.644 115.700 0.029 0.000 2.535 290 S HA 0.001 4.471 4.470 -0.000 0.000 0.214 290 S C 0.363 175.019 174.600 0.093 0.000 0.980 290 S CA -0.411 57.827 58.200 0.063 0.000 0.907 290 S CB -0.162 63.057 63.200 0.032 0.000 0.790 290 S HN 0.311 nan 8.310 nan 0.000 0.510 291 D N 3.550 123.997 120.400 0.079 0.000 2.487 291 D HA 0.096 4.736 4.640 -0.000 0.000 0.243 291 D C -2.703 173.675 176.300 0.129 0.000 1.154 291 D CA -1.362 52.700 54.000 0.103 0.000 0.876 291 D CB 0.518 41.378 40.800 0.100 0.000 1.161 291 D HN 0.055 nan 8.370 nan 0.000 0.478 292 P HA -0.012 nan 4.420 nan 0.000 0.264 292 P C -0.796 176.578 177.300 0.124 0.000 1.193 292 P CA -0.099 63.077 63.100 0.127 0.000 0.763 292 P CB 0.713 32.469 31.700 0.093 0.000 0.810 293 V N 4.008 124.003 119.914 0.135 0.000 2.630 293 V HA 0.411 4.531 4.120 -0.000 0.000 0.305 293 V C 0.351 176.507 176.094 0.103 0.000 1.046 293 V CA -0.232 62.142 62.300 0.124 0.000 0.934 293 V CB 2.085 33.983 31.823 0.125 0.000 1.003 293 V HN 0.428 nan 8.190 nan 0.000 0.451 294 T N 2.131 116.748 114.554 0.104 0.000 2.779 294 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 294 T C 0.301 175.065 174.700 0.107 0.000 0.987 294 T CA 0.057 62.216 62.100 0.099 0.000 0.966 294 T CB 1.129 70.056 68.868 0.097 0.000 0.933 294 T HN 1.001 nan 8.240 nan 0.000 0.442 295 S N 2.257 118.018 115.700 0.101 0.000 3.550 295 S HA -0.131 4.339 4.470 -0.000 0.000 0.372 295 S C 0.873 175.539 174.600 0.111 0.000 0.966 295 S CA 0.375 58.640 58.200 0.109 0.000 1.229 295 S CB -1.271 62.002 63.200 0.122 0.000 0.917 295 S HN 1.122 nan 8.310 nan 0.000 0.496 296 G N 0.671 109.526 108.800 0.091 0.000 2.588 296 G HA2 0.623 4.583 3.960 -0.000 0.000 0.278 296 G HA3 0.623 4.583 3.960 -0.000 0.000 0.278 296 G C 0.667 175.626 174.900 0.098 0.000 1.307 296 G CA -0.128 45.027 45.100 0.092 0.000 1.016 296 G HN 0.936 nan 8.290 nan 0.000 0.503 297 G N -1.798 107.064 108.800 0.103 0.000 2.563 297 G HA2 0.481 4.441 3.960 -0.000 0.000 0.283 297 G HA3 0.481 4.441 3.960 -0.000 0.000 0.283 297 G C -0.132 174.847 174.900 0.133 0.000 1.309 297 G CA -0.869 44.311 45.100 0.133 0.000 1.022 297 G HN 0.538 nan 8.290 nan 0.000 0.501 298 L N -0.497 120.839 121.223 0.188 0.000 2.375 298 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 298 L C -0.496 176.519 176.870 0.242 0.000 1.107 298 L CA -0.707 54.273 54.840 0.234 0.000 0.806 298 L CB 1.480 43.727 42.059 0.313 0.000 1.146 298 L HN 0.263 nan 8.230 nan 0.000 0.447 299 L N 4.202 125.552 121.223 0.211 0.000 2.342 299 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 299 L C -0.853 176.125 176.870 0.180 0.000 0.997 299 L CA -0.095 54.808 54.840 0.104 0.000 0.838 299 L CB 0.945 43.060 42.059 0.093 0.000 1.224 299 L HN 0.403 nan 8.230 nan 0.000 0.416 300 F N 1.025 121.012 119.950 0.061 0.000 2.629 300 F HA 0.930 5.457 4.527 -0.000 0.000 0.316 300 F C -0.437 175.386 175.800 0.038 0.000 1.081 300 F CA -0.637 57.386 58.000 0.038 0.000 0.954 300 F CB 1.370 40.383 39.000 0.022 0.000 1.337 300 F HN 0.414 nan 8.300 nan 0.000 0.474 301 T N 0.918 115.618 114.554 0.244 0.000 2.823 301 T HA 0.792 5.142 4.350 -0.000 0.000 0.279 301 T C -0.539 174.272 174.700 0.186 0.000 0.998 301 T CA -0.524 61.656 62.100 0.134 0.000 0.994 301 T CB 1.361 70.276 68.868 0.079 0.000 0.960 301 T HN 1.026 nan 8.240 nan 0.000 0.448 302 I N -0.476 120.172 120.570 0.130 0.000 3.074 302 I HA 0.636 4.806 4.170 -0.000 0.000 0.310 302 I C -0.876 175.277 176.117 0.060 0.000 1.153 302 I CA -1.443 59.926 61.300 0.114 0.000 0.993 302 I CB 2.112 40.200 38.000 0.147 0.000 1.237 302 I HN 0.374 nan 8.210 nan 0.000 0.443 303 N N 2.715 121.440 118.700 0.042 0.000 2.508 303 N HA 0.161 4.901 4.740 -0.000 0.000 0.264 303 N C 0.458 175.981 175.510 0.021 0.000 1.216 303 N CA -0.264 52.801 53.050 0.026 0.000 0.943 303 N CB 1.435 39.932 38.487 0.016 0.000 1.113 303 N HN 0.631 nan 8.380 nan 0.000 0.447 304 K N 1.440 121.850 120.400 0.017 0.000 2.152 304 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 304 K C 1.044 177.647 176.600 0.005 0.000 1.048 304 K CA 1.478 57.772 56.287 0.011 0.000 0.933 304 K CB 0.077 32.583 32.500 0.010 0.000 0.721 304 K HN 0.480 nan 8.250 nan 0.000 0.447 305 E N 0.979 121.181 120.200 0.003 0.000 2.209 305 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 305 E C 1.447 178.042 176.600 -0.008 0.000 0.993 305 E CA 0.932 57.331 56.400 -0.003 0.000 0.819 305 E CB -0.009 29.689 29.700 -0.003 0.000 0.745 305 E HN 0.080 nan 8.360 nan 0.000 0.477 306 K N 0.433 120.830 120.400 -0.005 0.000 2.442 306 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 306 K C 1.750 178.333 176.600 -0.028 0.000 1.044 306 K CA 0.504 56.783 56.287 -0.014 0.000 0.948 306 K CB -0.200 32.301 32.500 0.001 0.000 0.762 306 K HN 0.294 nan 8.250 nan 0.000 0.472 307 L N 0.628 121.839 121.223 -0.020 0.000 2.265 307 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 307 L C 2.332 179.183 176.870 -0.032 0.000 1.117 307 L CA 0.850 55.675 54.840 -0.025 0.000 0.782 307 L CB -0.342 41.714 42.059 -0.004 0.000 0.914 307 L HN 0.123 nan 8.230 nan 0.000 0.441 308 E N 1.957 122.140 120.200 -0.027 0.000 2.118 308 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 308 E C 1.681 178.258 176.600 -0.038 0.000 0.992 308 E CA 1.684 58.068 56.400 -0.027 0.000 0.804 308 E CB 0.051 29.738 29.700 -0.022 0.000 0.741 308 E HN 0.578 nan 8.360 nan 0.000 0.458 309 K N -0.807 119.561 120.400 -0.054 0.000 2.447 309 K HA 0.225 4.545 4.320 -0.000 0.000 0.205 309 K C 1.891 178.424 176.600 -0.111 0.000 1.059 309 K CA 0.127 56.374 56.287 -0.067 0.000 1.065 309 K CB -0.145 32.322 32.500 -0.056 0.000 0.885 309 K HN 0.146 nan 8.250 nan 0.000 0.545 310 I N 2.152 122.630 120.570 -0.152 0.000 2.179 310 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 310 I C 1.821 177.701 176.117 -0.395 0.000 1.088 310 I CA 1.974 63.094 61.300 -0.301 0.000 1.357 310 I CB 0.060 37.825 38.000 -0.392 0.000 1.051 310 I HN 0.268 nan 8.210 nan 0.000 0.409 311 D N 0.301 120.557 120.400 -0.240 0.000 2.097 311 D HA -0.291 4.349 4.640 -0.000 0.000 0.195 311 D C 2.186 178.449 176.300 -0.061 0.000 0.989 311 D CA 1.554 55.504 54.000 -0.083 0.000 0.827 311 D CB -0.054 40.780 40.800 0.058 0.000 0.966 311 D HN 0.408 nan 8.370 nan 0.000 0.456 312 E N -0.963 119.199 120.200 -0.063 0.000 2.051 312 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 312 E C 1.771 178.335 176.600 -0.060 0.000 0.991 312 E CA 1.540 57.912 56.400 -0.048 0.000 0.799 312 E CB 0.041 29.715 29.700 -0.043 0.000 0.748 312 E HN 0.281 nan 8.360 nan 0.000 0.449 313 T N 0.704 115.205 114.554 -0.088 0.000 2.746 313 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 313 T C 1.894 176.543 174.700 -0.084 0.000 1.039 313 T CA 1.298 63.346 62.100 -0.088 0.000 1.142 313 T CB -0.320 68.484 68.868 -0.106 0.000 0.866 313 T HN 0.313 nan 8.240 nan 0.000 0.444 314 A N 1.850 124.602 122.820 -0.114 0.000 1.877 314 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 314 A C 2.281 179.854 177.584 -0.019 0.000 1.186 314 A CA 1.644 53.642 52.037 -0.064 0.000 0.620 314 A CB -0.480 18.489 19.000 -0.051 0.000 0.822 314 A HN 0.453 nan 8.150 nan 0.000 0.443 315 K N -0.339 120.053 120.400 -0.014 0.000 2.097 315 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 315 K C 1.956 178.546 176.600 -0.016 0.000 1.049 315 K CA 1.570 57.852 56.287 -0.008 0.000 0.933 315 K CB -0.167 32.328 32.500 -0.007 0.000 0.717 315 K HN 0.644 nan 8.250 nan 0.000 0.442 316 E N 0.684 120.869 120.200 -0.025 0.000 2.072 316 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 316 E C 1.896 178.480 176.600 -0.026 0.000 0.985 316 E CA 0.863 57.248 56.400 -0.026 0.000 0.801 316 E CB -0.019 29.662 29.700 -0.032 0.000 0.750 316 E HN 0.260 nan 8.360 nan 0.000 0.452 317 L N 0.455 121.659 121.223 -0.031 0.000 2.478 317 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 317 L C 0.138 176.995 176.870 -0.022 0.000 1.140 317 L CA 0.354 55.174 54.840 -0.032 0.000 0.842 317 L CB -0.214 41.819 42.059 -0.043 0.000 0.953 317 L HN 0.101 nan 8.230 nan 0.000 0.452 318 E N -0.377 119.815 120.200 -0.014 0.000 2.358 318 E HA -0.180 4.170 4.350 -0.000 0.000 0.246 318 E C -0.533 176.068 176.600 0.002 0.000 1.127 318 E CA 0.170 56.567 56.400 -0.005 0.000 0.726 318 E CB -1.279 28.419 29.700 -0.003 0.000 1.272 318 E HN 0.179 nan 8.360 nan 0.000 0.390 319 V N 0.357 120.275 119.914 0.008 0.000 2.876 319 V HA 0.462 4.582 4.120 -0.000 0.000 0.312 319 V C -0.354 175.759 176.094 0.031 0.000 1.085 319 V CA -0.857 61.459 62.300 0.026 0.000 0.945 319 V CB 2.134 33.977 31.823 0.032 0.000 1.017 319 V HN 0.260 nan 8.190 nan 0.000 0.428 320 N N 3.099 121.796 118.700 -0.006 0.000 2.463 320 N HA 0.545 5.285 4.740 -0.000 0.000 0.270 320 N C -1.471 173.953 175.510 -0.143 0.000 1.205 320 N CA 0.089 53.016 53.050 -0.205 0.000 0.974 320 N CB 1.635 39.895 38.487 -0.378 0.000 1.197 320 N HN 0.785 nan 8.380 nan 0.000 0.504 321 Y N -1.886 118.032 120.300 -0.637 0.000 2.592 321 Y HA 0.620 5.170 4.550 -0.000 0.000 0.334 321 Y C -1.892 173.662 175.900 -0.576 0.000 1.136 321 Y CA -1.197 56.695 58.100 -0.347 0.000 1.042 321 Y CB 1.252 39.620 38.460 -0.152 0.000 1.325 321 Y HN 0.322 nan 8.280 nan 0.000 0.457 322 W N 3.879 125.103 121.300 -0.125 0.000 3.097 322 W HA 0.539 5.199 4.660 -0.000 0.000 0.335 322 W C -1.515 174.966 176.519 -0.064 0.000 1.114 322 W CA -1.209 56.021 57.345 -0.191 0.000 1.231 322 W CB 2.557 31.916 29.460 -0.169 0.000 1.388 322 W HN 0.522 nan 8.180 nan 0.000 0.485 323 I N 5.022 125.678 120.570 0.142 0.000 2.291 323 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 323 I C 1.393 177.563 176.117 0.089 0.000 1.050 323 I CA -0.054 61.303 61.300 0.096 0.000 1.245 323 I CB 0.673 38.716 38.000 0.072 0.000 1.405 323 I HN 0.400 nan 8.210 nan 0.000 0.478 324 I N 2.300 122.925 120.570 0.093 0.000 3.968 324 I HA 0.585 4.755 4.170 -0.000 0.000 0.328 324 I C 0.774 177.028 176.117 0.227 0.000 1.290 324 I CA -0.013 61.361 61.300 0.122 0.000 1.163 324 I CB 0.220 38.266 38.000 0.077 0.000 1.024 324 I HN 0.618 nan 8.210 nan 0.000 0.413 325 G N 1.693 110.616 108.800 0.205 0.000 2.336 325 G HA2 0.356 4.316 3.960 -0.000 0.000 0.286 325 G HA3 0.356 4.316 3.960 -0.000 0.000 0.286 325 G C -1.894 173.124 174.900 0.198 0.000 1.269 325 G CA -0.207 45.091 45.100 0.331 0.000 0.873 325 G HN 0.470 nan 8.290 nan 0.000 0.494 326 E N -1.384 118.936 120.200 0.200 0.000 2.433 326 E HA 0.630 4.980 4.350 -0.000 0.000 0.278 326 E C -0.675 175.981 176.600 0.093 0.000 0.976 326 E CA -0.738 55.737 56.400 0.125 0.000 0.793 326 E CB 1.751 31.532 29.700 0.134 0.000 1.311 326 E HN 0.774 nan 8.360 nan 0.000 0.460 327 T N -0.354 114.239 114.554 0.064 0.000 2.909 327 T HA 0.652 5.002 4.350 -0.000 0.000 0.286 327 T C 0.614 175.341 174.700 0.045 0.000 1.002 327 T CA -0.728 61.400 62.100 0.047 0.000 1.074 327 T CB 0.401 69.287 68.868 0.029 0.000 0.984 327 T HN 0.562 nan 8.240 nan 0.000 0.495 328 I N -1.141 119.453 120.570 0.039 0.000 3.108 328 I HA 0.780 4.950 4.170 -0.000 0.000 0.312 328 I C 1.187 177.320 176.117 0.026 0.000 1.095 328 I CA -1.759 59.563 61.300 0.035 0.000 1.000 328 I CB 1.342 39.365 38.000 0.038 0.000 1.229 328 I HN 0.645 nan 8.210 nan 0.000 0.454 329 A N 1.189 124.023 122.820 0.023 0.000 1.897 329 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 329 A C 1.166 178.764 177.584 0.022 0.000 1.181 329 A CA 0.858 52.906 52.037 0.017 0.000 0.620 329 A CB -0.526 18.483 19.000 0.015 0.000 0.821 329 A HN 0.859 nan 8.150 nan 0.000 0.443 330 E N 1.394 121.614 120.200 0.032 0.000 2.415 330 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 330 E C -0.706 175.937 176.600 0.071 0.000 0.995 330 E CA -0.286 56.140 56.400 0.044 0.000 0.915 330 E CB 0.189 29.914 29.700 0.041 0.000 0.951 330 E HN 0.377 nan 8.360 nan 0.000 0.449 331 N N 4.410 123.161 118.700 0.086 0.000 3.193 331 N HA 0.038 4.778 4.740 -0.000 0.000 0.312 331 N C -0.419 175.274 175.510 0.306 0.000 1.261 331 N CA 0.209 53.344 53.050 0.142 0.000 1.208 331 N CB -0.183 38.362 38.487 0.097 0.000 1.471 331 N HN 0.256 nan 8.380 nan 0.000 0.548 332 V N -2.367 117.712 119.914 0.276 0.000 3.182 332 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 332 V C -0.819 175.397 176.094 0.203 0.000 1.240 332 V CA -1.268 61.161 62.300 0.215 0.000 1.063 332 V CB 2.288 34.155 31.823 0.074 0.000 1.076 332 V HN -0.021 nan 8.190 nan 0.000 0.446 333 L N 1.590 122.831 121.223 0.030 0.000 2.319 333 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 333 L C -0.216 176.625 176.870 -0.049 0.000 1.005 333 L CA 0.147 54.999 54.840 0.020 0.000 0.828 333 L CB 1.025 43.049 42.059 -0.058 0.000 1.227 333 L HN 0.885 nan 8.230 nan 0.000 0.415 334 E N 4.057 124.228 120.200 -0.049 0.000 2.166 334 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 334 E C -1.301 175.211 176.600 -0.148 0.000 0.941 334 E CA -0.802 55.537 56.400 -0.102 0.000 0.784 334 E CB 2.603 32.238 29.700 -0.109 0.000 1.115 334 E HN 0.309 nan 8.360 nan 0.000 0.399 335 V N 4.792 124.611 119.914 -0.158 0.000 2.525 335 V HA 0.473 4.593 4.120 -0.000 0.000 0.299 335 V C -0.252 175.733 176.094 -0.182 0.000 1.034 335 V CA -0.663 61.538 62.300 -0.165 0.000 0.863 335 V CB 0.984 32.744 31.823 -0.105 0.000 0.999 335 V HN 0.563 nan 8.190 nan 0.000 0.423 336 L N 0.000 121.085 121.223 -0.231 0.000 2.949 336 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 336 L CA 0.000 54.746 54.840 -0.156 0.000 0.813 336 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502