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 2r5r_1_A DATA FIRST_RESID 20 DATA SEQUENCE HIAIDRVGIK AIRHPVVVAD KGGGSQHTVA QFNXYVNLPH NFKGTHXSRF DATA SEQUENCE VEILNSHERE ISVESFEEIL RSXVSRLESD SGHIEXAFPY FINKSAPVSG DATA SEQUENCE VKSLLDYEVT FIGEIKHGNQ YSFTXKVIVP VTSLCPCSKK ISDYGAHNQR DATA SEQUENCE SHVTISVRTN SFIWIEDIIR IAEEQASCEL YGLLKRPDEK YVTERAYNNP DATA SEQUENCE KFVEDIVRDV AEVLNHDDRI DAYIVESENF ESIHNHSAYA LIERDK 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.338 175.328 0.017 0.000 0.993 20 H CA 0.000 56.060 56.048 0.020 0.000 1.023 20 H CB 0.000 29.771 29.762 0.015 0.000 1.292 21 I N 2.952 123.581 120.570 0.098 0.000 2.404 21 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 21 I C 0.311 176.426 176.117 -0.002 0.000 0.992 21 I CA -1.009 60.339 61.300 0.079 0.000 1.149 21 I CB 2.098 40.178 38.000 0.133 0.000 1.315 21 I HN 0.354 nan 8.210 nan 0.000 0.446 22 A N 6.357 129.172 122.820 -0.009 0.000 2.450 22 A HA 0.466 4.786 4.320 -0.000 0.000 0.255 22 A C -0.271 177.286 177.584 -0.044 0.000 1.096 22 A CA -0.208 51.804 52.037 -0.042 0.000 0.778 22 A CB -0.059 18.909 19.000 -0.053 0.000 1.031 22 A HN 0.586 nan 8.150 nan 0.000 0.494 23 I N 2.911 123.447 120.570 -0.057 0.000 2.452 23 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 23 I C 0.654 176.717 176.117 -0.090 0.000 1.079 23 I CA 0.378 61.639 61.300 -0.064 0.000 1.387 23 I CB 0.835 38.798 38.000 -0.062 0.000 1.404 23 I HN 0.711 nan 8.210 nan 0.000 0.522 24 D N 5.496 125.847 120.400 -0.081 0.000 2.097 24 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 24 D C 0.544 176.786 176.300 -0.096 0.000 0.984 24 D CA 1.345 55.295 54.000 -0.083 0.000 0.826 24 D CB 0.128 40.880 40.800 -0.079 0.000 0.973 24 D HN 0.579 nan 8.370 nan 0.000 0.460 25 R N -0.877 119.547 120.500 -0.126 0.000 2.643 25 R HA 0.594 4.934 4.340 -0.000 0.000 0.269 25 R C -1.424 174.783 176.300 -0.156 0.000 1.037 25 R CA -0.977 55.045 56.100 -0.131 0.000 0.894 25 R CB 1.689 31.871 30.300 -0.197 0.000 1.238 25 R HN -0.105 nan 8.270 nan 0.000 0.459 26 V N -1.124 118.705 119.914 -0.141 0.000 2.735 26 V HA 1.023 5.143 4.120 -0.000 0.000 0.310 26 V C -0.116 175.966 176.094 -0.021 0.000 1.061 26 V CA -0.025 62.182 62.300 -0.154 0.000 0.913 26 V CB 1.435 32.989 31.823 -0.448 0.000 1.005 26 V HN 1.177 nan 8.190 nan 0.000 0.428 27 G N 2.805 111.537 108.800 -0.113 0.000 2.495 27 G HA2 0.626 4.586 3.960 -0.000 0.000 0.294 27 G HA3 0.626 4.586 3.960 -0.000 0.000 0.294 27 G C -1.578 173.082 174.900 -0.399 0.000 1.397 27 G CA -0.186 44.644 45.100 -0.451 0.000 0.790 27 G HN 1.466 nan 8.290 nan 0.000 0.486 28 I N -1.277 118.949 120.570 -0.574 0.000 2.693 28 I HA 0.912 5.082 4.170 -0.000 0.000 0.303 28 I C -0.671 175.369 176.117 -0.128 0.000 1.025 28 I CA -1.011 60.147 61.300 -0.237 0.000 1.086 28 I CB 1.759 39.678 38.000 -0.135 0.000 1.268 28 I HN 0.898 nan 8.210 nan 0.000 0.440 29 K N 3.869 124.248 120.400 -0.035 0.000 2.430 29 K HA 0.806 5.126 4.320 -0.000 0.000 0.268 29 K C -0.369 176.261 176.600 0.050 0.000 1.043 29 K CA -0.512 55.787 56.287 0.020 0.000 0.899 29 K CB 1.373 33.880 32.500 0.012 0.000 1.472 29 K HN 1.377 nan 8.250 nan 0.000 0.451 30 A N 0.268 123.132 122.820 0.073 0.000 2.360 30 A HA -0.127 4.192 4.320 -0.000 0.000 0.289 30 A C -0.393 177.255 177.584 0.106 0.000 1.437 30 A CA 0.931 53.016 52.037 0.081 0.000 0.734 30 A CB -1.907 17.125 19.000 0.053 0.000 1.145 30 A HN 0.783 nan 8.150 nan 0.000 0.374 31 I N 1.402 122.069 120.570 0.163 0.000 2.560 31 I HA 0.416 4.586 4.170 -0.000 0.000 0.283 31 I C 0.233 176.528 176.117 0.296 0.000 1.115 31 I CA -0.661 60.751 61.300 0.187 0.000 1.066 31 I CB 0.819 38.907 38.000 0.148 0.000 1.221 31 I HN 0.540 nan 8.210 nan 0.000 0.450 32 R N 5.497 126.143 120.500 0.243 0.000 2.641 32 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 32 R C -0.593 175.918 176.300 0.351 0.000 1.074 32 R CA -0.363 55.911 56.100 0.290 0.000 1.133 32 R CB 0.615 31.024 30.300 0.181 0.000 1.029 32 R HN 0.564 nan 8.270 nan 0.000 0.488 33 H N 1.504 120.760 119.070 0.310 0.000 3.151 33 H HA 0.196 4.752 4.556 -0.000 0.000 0.333 33 H C -2.783 172.720 175.328 0.293 0.000 1.093 33 H CA -1.795 54.399 56.048 0.243 0.000 1.342 33 H CB 2.258 32.083 29.762 0.105 0.000 1.983 33 H HN 0.320 nan 8.280 nan 0.000 0.503 34 P HA 0.073 nan 4.420 nan 0.000 0.266 34 P C -0.524 176.992 177.300 0.361 0.000 1.195 34 P CA 0.096 63.322 63.100 0.211 0.000 0.768 34 P CB 0.794 32.537 31.700 0.072 0.000 0.838 35 V N 0.808 120.867 119.914 0.242 0.000 3.130 35 V HA 0.757 4.877 4.120 -0.000 0.000 0.310 35 V C -0.901 175.241 176.094 0.081 0.000 1.158 35 V CA -1.104 61.305 62.300 0.181 0.000 1.029 35 V CB 2.288 34.161 31.823 0.083 0.000 1.057 35 V HN 0.332 nan 8.190 nan 0.000 0.436 36 V N 1.885 121.828 119.914 0.048 0.000 2.588 36 V HA 0.843 4.963 4.120 -0.000 0.000 0.304 36 V C -1.017 175.056 176.094 -0.035 0.000 1.042 36 V CA -0.228 62.068 62.300 -0.006 0.000 0.877 36 V CB 1.937 33.802 31.823 0.070 0.000 0.996 36 V HN 0.969 nan 8.190 nan 0.000 0.425 37 V N 5.831 125.721 119.914 -0.041 0.000 2.638 37 V HA 0.771 4.891 4.120 -0.000 0.000 0.306 37 V C 0.311 176.524 176.094 0.199 0.000 1.052 37 V CA -0.439 61.921 62.300 0.100 0.000 0.885 37 V CB 1.728 33.615 31.823 0.107 0.000 0.999 37 V HN 1.132 nan 8.190 nan 0.000 0.424 38 A N 2.663 125.655 122.820 0.286 0.000 2.401 38 A HA 0.556 4.876 4.320 -0.000 0.000 0.259 38 A C -0.156 177.722 177.584 0.490 0.000 1.103 38 A CA -0.307 51.938 52.037 0.348 0.000 0.789 38 A CB 0.042 19.279 19.000 0.394 0.000 1.035 38 A HN 0.814 nan 8.150 nan 0.000 0.491 39 D N 1.145 121.715 120.400 0.284 0.000 2.341 39 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 39 D C 1.134 177.280 176.300 -0.256 0.000 1.106 39 D CA -0.152 53.934 54.000 0.144 0.000 0.905 39 D CB 1.203 42.021 40.800 0.030 0.000 1.202 39 D HN 0.648 nan 8.370 nan 0.000 0.426 40 K N 1.152 121.168 120.400 -0.640 0.000 2.002 40 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 40 K C 0.930 177.124 176.600 -0.676 0.000 1.048 40 K CA 0.785 56.210 56.287 -1.437 0.000 0.930 40 K CB -0.246 31.584 32.500 -1.116 0.000 0.714 40 K HN 0.483 nan 8.250 nan 0.000 0.438 41 G N 1.193 109.790 108.800 -0.338 0.000 2.690 41 G HA2 0.259 4.219 3.960 -0.000 0.000 0.294 41 G HA3 0.259 4.219 3.960 -0.000 0.000 0.294 41 G C 0.071 174.900 174.900 -0.118 0.000 0.793 41 G CA 0.046 45.040 45.100 -0.176 0.000 1.818 41 G HN 0.456 nan 8.290 nan 0.000 0.515 42 G N 0.766 109.505 108.800 -0.101 0.000 2.938 42 G HA2 0.423 4.383 3.960 -0.000 0.000 0.324 42 G HA3 0.423 4.383 3.960 -0.000 0.000 0.324 42 G C 0.867 175.770 174.900 0.005 0.000 0.220 42 G CA 0.586 45.673 45.100 -0.022 0.000 1.222 42 G HN 1.765 nan 8.290 nan 0.000 0.274 43 G N 0.505 109.329 108.800 0.041 0.000 2.403 43 G HA2 0.734 4.694 3.960 -0.000 0.000 0.223 43 G HA3 0.734 4.694 3.960 -0.000 0.000 0.223 43 G C -0.400 174.535 174.900 0.058 0.000 1.287 43 G CA 0.405 45.531 45.100 0.043 0.000 0.982 43 G HN 2.633 nan 8.290 nan 0.000 0.471 44 S N -1.311 114.394 115.700 0.007 0.000 2.558 44 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 44 S C -1.385 173.095 174.600 -0.199 0.000 1.143 44 S CA -0.547 57.622 58.200 -0.051 0.000 0.865 44 S CB 1.872 65.019 63.200 -0.088 0.000 1.102 44 S HN 0.846 nan 8.310 nan 0.000 0.454 45 Q N 1.450 121.157 119.800 -0.154 0.000 2.241 45 Q HA 0.387 4.727 4.340 -0.000 0.000 0.254 45 Q C -0.842 174.991 176.000 -0.279 0.000 0.917 45 Q CA -0.609 55.098 55.803 -0.160 0.000 0.919 45 Q CB 0.858 29.584 28.738 -0.019 0.000 1.237 45 Q HN 0.664 nan 8.270 nan 0.000 0.434 46 H N 1.703 120.803 119.070 0.049 0.000 2.661 46 H HA 0.261 4.817 4.556 -0.000 0.000 0.290 46 H C -0.162 175.200 175.328 0.057 0.000 1.082 46 H CA -0.035 56.041 56.048 0.046 0.000 1.234 46 H CB 1.196 30.981 29.762 0.038 0.000 1.387 46 H HN 0.566 nan 8.280 nan 0.000 0.476 47 T N 1.489 116.123 114.554 0.134 0.000 2.573 47 T HA 0.498 4.848 4.350 -0.000 0.000 0.259 47 T C -1.054 173.728 174.700 0.137 0.000 0.886 47 T CA -0.636 61.550 62.100 0.143 0.000 1.110 47 T CB 1.610 70.586 68.868 0.179 0.000 1.421 47 T HN 0.267 nan 8.240 nan 0.000 0.523 48 V N 1.017 121.028 119.914 0.163 0.000 2.623 48 V HA 0.872 4.992 4.120 -0.000 0.000 0.304 48 V C -0.858 175.364 176.094 0.214 0.000 1.054 48 V CA -0.186 62.224 62.300 0.184 0.000 0.882 48 V CB 0.941 32.860 31.823 0.159 0.000 1.002 48 V HN 1.198 nan 8.190 nan 0.000 0.424 49 A N 4.884 127.850 122.820 0.243 0.000 2.355 49 A HA 0.846 5.166 4.320 -0.000 0.000 0.324 49 A C -0.645 177.027 177.584 0.146 0.000 1.117 49 A CA -0.710 51.425 52.037 0.162 0.000 0.785 49 A CB 1.754 20.762 19.000 0.015 0.000 1.254 49 A HN 0.912 nan 8.150 nan 0.000 0.453 50 Q N 0.444 120.267 119.800 0.039 0.000 2.261 50 Q HA 0.628 4.968 4.340 -0.000 0.000 0.252 50 Q C -1.658 174.313 176.000 -0.049 0.000 0.915 50 Q CA 0.346 56.202 55.803 0.088 0.000 0.915 50 Q CB 0.489 29.261 28.738 0.056 0.000 1.204 50 Q HN 0.551 nan 8.270 nan 0.000 0.421 51 F N 1.936 121.947 119.950 0.103 0.000 2.538 51 F HA 0.534 5.061 4.527 -0.000 0.000 0.325 51 F C 0.335 176.164 175.800 0.048 0.000 1.066 51 F CA -0.567 57.483 58.000 0.082 0.000 0.946 51 F CB 2.026 41.067 39.000 0.068 0.000 1.199 51 F HN 0.654 nan 8.300 nan 0.000 0.473 55 V N 0.389 120.549 119.914 0.410 0.000 2.709 55 V HA 0.660 4.779 4.120 -0.000 0.000 0.308 55 V C -1.198 175.017 176.094 0.201 0.000 1.062 55 V CA -1.054 61.400 62.300 0.257 0.000 0.901 55 V CB 1.766 33.698 31.823 0.182 0.000 1.003 55 V HN 0.831 nan 8.190 nan 0.000 0.425 56 N N 3.182 121.977 118.700 0.159 0.000 2.518 56 N HA 0.597 5.337 4.740 -0.000 0.000 0.283 56 N C -0.170 175.341 175.510 0.003 0.000 1.119 56 N CA -0.426 52.669 53.050 0.075 0.000 0.983 56 N CB 1.385 39.921 38.487 0.081 0.000 1.139 56 N HN 0.872 nan 8.380 nan 0.000 0.465 57 L N -0.245 120.943 121.223 -0.058 0.000 3.823 57 L HA -0.178 4.162 4.340 -0.000 0.000 0.525 57 L C -2.109 174.636 176.870 -0.208 0.000 1.247 57 L CA 0.213 54.970 54.840 -0.139 0.000 0.776 57 L CB -1.779 40.211 42.059 -0.116 0.000 1.443 57 L HN 0.484 nan 8.230 nan 0.000 0.831 58 P HA 0.165 nan 4.420 nan 0.000 0.276 58 P C -0.254 176.977 177.300 -0.116 0.000 1.230 58 P CA 0.006 63.063 63.100 -0.072 0.000 0.776 58 P CB 0.591 32.236 31.700 -0.092 0.000 0.888 59 H N 1.993 121.117 119.070 0.089 0.000 2.467 59 H HA 0.159 4.715 4.556 -0.000 0.000 0.331 59 H C 1.278 176.682 175.328 0.126 0.000 1.120 59 H CA 0.114 56.215 56.048 0.087 0.000 1.270 59 H CB 0.388 30.183 29.762 0.055 0.000 1.466 59 H HN 0.530 nan 8.280 nan 0.000 0.504 60 N N 2.655 121.480 118.700 0.209 0.000 2.710 60 N HA -0.295 4.445 4.740 -0.000 0.000 0.249 60 N C -0.896 174.735 175.510 0.201 0.000 1.059 60 N CA 0.264 53.410 53.050 0.160 0.000 0.720 60 N CB -1.744 36.820 38.487 0.128 0.000 0.983 60 N HN 0.552 nan 8.380 nan 0.000 0.544 61 F N 1.300 121.299 119.950 0.082 0.000 2.506 61 F HA 0.258 4.785 4.527 -0.000 0.000 0.369 61 F C 0.784 176.622 175.800 0.062 0.000 1.114 61 F CA -0.271 57.804 58.000 0.124 0.000 1.121 61 F CB 0.362 39.412 39.000 0.083 0.000 1.104 61 F HN 0.003 nan 8.300 nan 0.000 0.564 62 K N 4.500 124.588 120.400 -0.520 0.000 2.276 62 K HA 0.266 4.585 4.320 -0.000 0.000 0.283 62 K C 1.218 177.140 176.600 -1.130 0.000 1.044 62 K CA 0.341 56.187 56.287 -0.735 0.000 0.944 62 K CB 1.186 33.222 32.500 -0.775 0.000 1.012 62 K HN 0.749 nan 8.250 nan 0.000 0.472 63 G N 1.235 109.640 108.800 -0.659 0.000 2.499 63 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.221 63 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.221 63 G C 1.284 175.982 174.900 -0.336 0.000 1.109 63 G CA 1.617 46.466 45.100 -0.418 0.000 0.749 63 G HN 0.750 nan 8.290 nan 0.000 0.568 64 T N -1.720 112.581 114.554 -0.421 0.000 2.915 64 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 64 T C 1.219 175.815 174.700 -0.173 0.000 1.071 64 T CA 0.685 62.625 62.100 -0.268 0.000 1.132 64 T CB -0.359 68.344 68.868 -0.275 0.000 0.878 64 T HN 0.563 nan 8.240 nan 0.000 0.479 68 R N 0.381 120.924 120.500 0.071 0.000 2.115 68 R HA 0.221 4.561 4.340 -0.000 0.000 0.226 68 R C 1.116 177.382 176.300 -0.057 0.000 1.100 68 R CA 1.475 57.551 56.100 -0.039 0.000 0.980 68 R CB -0.419 29.800 30.300 -0.136 0.000 0.875 68 R HN 0.396 nan 8.270 nan 0.000 0.445 69 F N 0.512 120.504 119.950 0.069 0.000 2.095 69 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 69 F C 2.417 178.219 175.800 0.005 0.000 1.104 69 F CA 1.238 59.259 58.000 0.035 0.000 1.232 69 F CB -0.762 38.268 39.000 0.050 0.000 0.987 69 F HN -0.244 nan 8.300 nan 0.000 0.475 70 V N -0.310 119.735 119.914 0.219 0.000 2.407 70 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 70 V C 2.118 178.257 176.094 0.076 0.000 1.055 70 V CA 1.865 64.236 62.300 0.119 0.000 1.049 70 V CB -0.794 31.097 31.823 0.113 0.000 0.662 70 V HN 0.332 nan 8.190 nan 0.000 0.455 71 E N 0.322 120.563 120.200 0.068 0.000 2.023 71 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 71 E C 2.195 178.819 176.600 0.040 0.000 1.003 71 E CA 1.901 58.326 56.400 0.042 0.000 0.809 71 E CB -0.300 29.413 29.700 0.020 0.000 0.755 71 E HN 0.560 nan 8.360 nan 0.000 0.449 72 I N 0.701 121.294 120.570 0.037 0.000 2.208 72 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 72 I C 2.477 178.627 176.117 0.055 0.000 1.097 72 I CA 0.647 61.981 61.300 0.056 0.000 1.363 72 I CB -0.175 37.845 38.000 0.033 0.000 1.051 72 I HN 0.122 nan 8.210 nan 0.000 0.413 73 L N 0.624 121.831 121.223 -0.028 0.000 2.141 73 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 73 L C 1.985 178.777 176.870 -0.129 0.000 1.094 73 L CA 1.845 56.569 54.840 -0.194 0.000 0.763 73 L CB -0.680 41.212 42.059 -0.279 0.000 0.908 73 L HN 0.255 nan 8.230 nan 0.000 0.437 74 N N -1.567 117.149 118.700 0.027 0.000 2.392 74 N HA -0.031 4.709 4.740 -0.000 0.000 0.177 74 N C 1.755 177.326 175.510 0.102 0.000 1.066 74 N CA 0.961 54.078 53.050 0.112 0.000 0.895 74 N CB 0.237 38.787 38.487 0.104 0.000 0.988 74 N HN 0.429 nan 8.380 nan 0.000 0.457 75 S N -0.308 115.443 115.700 0.084 0.000 2.481 75 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 75 S C 1.080 175.656 174.600 -0.040 0.000 0.996 75 S CA 0.582 58.794 58.200 0.021 0.000 0.942 75 S CB -0.113 63.079 63.200 -0.014 0.000 0.768 75 S HN 0.300 nan 8.310 nan 0.000 0.520 76 H N 1.200 120.273 119.070 0.007 0.000 3.354 76 H HA 0.505 5.060 4.556 -0.000 0.000 0.115 76 H C 0.726 176.085 175.328 0.052 0.000 1.539 76 H CA 0.247 56.308 56.048 0.021 0.000 1.601 76 H CB -0.002 29.767 29.762 0.012 0.000 0.985 76 H HN 0.173 nan 8.280 nan 0.000 0.742 77 E N 0.252 120.596 120.200 0.239 0.000 2.267 77 E HA 0.131 4.480 4.350 -0.000 0.000 0.258 77 E C 1.349 178.079 176.600 0.216 0.000 1.074 77 E CA -0.449 56.059 56.400 0.179 0.000 0.915 77 E CB 1.287 31.087 29.700 0.166 0.000 1.186 77 E HN 0.276 nan 8.360 nan 0.000 0.439 78 R N 0.925 121.522 120.500 0.161 0.000 2.081 78 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 78 R C 0.032 176.450 176.300 0.198 0.000 1.131 78 R CA 1.617 57.800 56.100 0.138 0.000 0.960 78 R CB 0.084 30.425 30.300 0.068 0.000 0.856 78 R HN 0.440 nan 8.270 nan 0.000 0.436 79 E N 0.339 120.662 120.200 0.205 0.000 2.129 79 E HA 0.244 4.594 4.350 -0.000 0.000 0.268 79 E C -0.731 176.019 176.600 0.250 0.000 0.900 79 E CA -0.493 56.053 56.400 0.243 0.000 0.755 79 E CB 1.688 31.514 29.700 0.209 0.000 1.117 79 E HN 0.202 nan 8.360 nan 0.000 0.410 80 I N 2.294 123.041 120.570 0.294 0.000 2.496 80 I HA 0.017 4.187 4.170 -0.000 0.000 0.285 80 I C 0.708 176.952 176.117 0.212 0.000 1.080 80 I CA 0.257 61.691 61.300 0.224 0.000 1.404 80 I CB 1.020 39.129 38.000 0.181 0.000 1.403 80 I HN 0.361 nan 8.210 nan 0.000 0.539 81 S N 4.020 119.819 115.700 0.166 0.000 2.687 81 S HA 0.307 4.776 4.470 -0.000 0.000 0.283 81 S C 1.097 175.758 174.600 0.102 0.000 1.170 81 S CA -0.875 57.395 58.200 0.117 0.000 1.008 81 S CB 1.642 64.894 63.200 0.085 0.000 1.026 81 S HN 0.391 nan 8.310 nan 0.000 0.541 82 V N 3.306 123.210 119.914 -0.017 0.000 2.626 82 V HA -0.068 4.052 4.120 -0.000 0.000 0.252 82 V C 2.321 178.286 176.094 -0.214 0.000 1.067 82 V CA 1.455 63.588 62.300 -0.278 0.000 1.081 82 V CB -0.897 30.696 31.823 -0.384 0.000 0.686 82 V HN 0.792 nan 8.190 nan 0.000 0.468 83 E N 1.007 121.150 120.200 -0.094 0.000 2.130 83 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 83 E C 2.368 178.970 176.600 0.003 0.000 0.998 83 E CA 1.747 58.108 56.400 -0.065 0.000 0.806 83 E CB -0.488 29.195 29.700 -0.029 0.000 0.738 83 E HN 0.641 nan 8.360 nan 0.000 0.459 84 S N 0.905 116.649 115.700 0.074 0.000 2.442 84 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 84 S C 1.568 176.213 174.600 0.076 0.000 1.007 84 S CA 0.430 58.660 58.200 0.051 0.000 0.965 84 S CB -0.342 62.834 63.200 -0.041 0.000 0.773 84 S HN 0.140 nan 8.310 nan 0.000 0.504 85 F N 2.069 121.960 119.950 -0.098 0.000 2.225 85 F HA -0.141 4.386 4.527 -0.000 0.000 0.302 85 F C 2.271 177.957 175.800 -0.189 0.000 1.068 85 F CA 0.918 58.880 58.000 -0.064 0.000 1.327 85 F CB -0.742 38.303 39.000 0.074 0.000 1.043 85 F HN 0.193 nan 8.300 nan 0.000 0.506 86 E N 0.500 120.629 120.200 -0.118 0.000 2.006 86 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 86 E C 2.033 178.563 176.600 -0.118 0.000 0.993 86 E CA 1.783 58.023 56.400 -0.268 0.000 0.808 86 E CB -0.137 29.417 29.700 -0.244 0.000 0.764 86 E HN 0.364 nan 8.360 nan 0.000 0.449 87 E N 0.144 120.327 120.200 -0.029 0.000 2.106 87 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 87 E C 2.195 178.822 176.600 0.044 0.000 0.984 87 E CA 1.079 57.507 56.400 0.047 0.000 0.806 87 E CB -0.217 29.588 29.700 0.175 0.000 0.750 87 E HN 0.330 nan 8.360 nan 0.000 0.458 88 I N 0.648 121.194 120.570 -0.040 0.000 2.118 88 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 88 I C 2.227 178.308 176.117 -0.060 0.000 1.070 88 I CA 1.263 62.502 61.300 -0.101 0.000 1.327 88 I CB -0.341 37.495 38.000 -0.274 0.000 1.034 88 I HN 0.105 nan 8.210 nan 0.000 0.405 89 L N 0.016 121.195 121.223 -0.074 0.000 2.093 89 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 89 L C 2.772 179.638 176.870 -0.007 0.000 1.085 89 L CA 1.153 55.973 54.840 -0.034 0.000 0.755 89 L CB -0.451 41.610 42.059 0.003 0.000 0.904 89 L HN 0.178 nan 8.230 nan 0.000 0.435 90 R N -0.321 120.173 120.500 -0.010 0.000 2.066 90 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 90 R C 1.311 177.611 176.300 -0.000 0.000 1.131 90 R CA 0.755 56.855 56.100 -0.001 0.000 0.955 90 R CB 0.062 30.359 30.300 -0.005 0.000 0.851 90 R HN 0.253 nan 8.270 nan 0.000 0.432 94 S N 1.619 117.311 115.700 -0.014 0.000 2.348 94 S HA -0.013 4.457 4.470 -0.000 0.000 0.219 94 S C 2.004 176.579 174.600 -0.043 0.000 1.033 94 S CA 1.306 59.494 58.200 -0.020 0.000 0.974 94 S CB -0.561 62.627 63.200 -0.020 0.000 0.868 94 S HN 0.489 nan 8.310 nan 0.000 0.459 95 R N 0.927 121.386 120.500 -0.069 0.000 2.303 95 R HA 0.168 4.508 4.340 -0.000 0.000 0.225 95 R C 1.032 177.250 176.300 -0.136 0.000 1.114 95 R CA 0.692 56.726 56.100 -0.110 0.000 1.007 95 R CB -0.732 29.492 30.300 -0.126 0.000 0.861 95 R HN 0.504 nan 8.270 nan 0.000 0.471 96 L N -0.323 120.847 121.223 -0.089 0.000 3.184 96 L HA 0.174 4.514 4.340 -0.000 0.000 0.283 96 L C -0.226 176.674 176.870 0.050 0.000 1.218 96 L CA -0.095 54.726 54.840 -0.032 0.000 1.028 96 L CB 0.368 42.376 42.059 -0.085 0.000 1.400 96 L HN 0.016 nan 8.230 nan 0.000 0.591 97 E N 0.887 121.110 120.200 0.038 0.000 2.297 97 E HA -0.204 4.146 4.350 -0.000 0.000 0.228 97 E C -0.001 176.707 176.600 0.181 0.000 1.213 97 E CA 0.621 57.075 56.400 0.090 0.000 0.712 97 E CB -1.179 28.587 29.700 0.111 0.000 1.202 97 E HN 0.562 nan 8.360 nan 0.000 0.376 98 S N -0.452 115.321 115.700 0.121 0.000 2.634 98 S HA 0.530 5.000 4.470 -0.000 0.000 0.296 98 S C 0.180 174.835 174.600 0.092 0.000 1.104 98 S CA -0.446 57.836 58.200 0.136 0.000 0.920 98 S CB 1.863 65.112 63.200 0.081 0.000 1.111 98 S HN 0.131 nan 8.310 nan 0.000 0.493 99 D N -0.453 119.999 120.400 0.087 0.000 2.431 99 D HA 0.186 4.826 4.640 -0.000 0.000 0.213 99 D C 0.024 176.336 176.300 0.021 0.000 1.130 99 D CA -0.130 53.903 54.000 0.055 0.000 0.834 99 D CB -0.128 40.711 40.800 0.064 0.000 0.985 99 D HN 0.548 nan 8.370 nan 0.000 0.504 100 S N -1.078 114.636 115.700 0.024 0.000 2.619 100 S HA 0.773 5.243 4.470 -0.000 0.000 0.280 100 S C -0.088 174.534 174.600 0.037 0.000 1.150 100 S CA -0.613 57.592 58.200 0.009 0.000 0.978 100 S CB 2.032 65.217 63.200 -0.025 0.000 1.041 100 S HN 0.262 nan 8.310 nan 0.000 0.485 101 G N 0.570 109.380 108.800 0.017 0.000 2.730 101 G HA2 0.747 4.706 3.960 -0.000 0.000 0.289 101 G HA3 0.747 4.706 3.960 -0.000 0.000 0.289 101 G C -1.828 173.014 174.900 -0.097 0.000 1.341 101 G CA -0.854 44.235 45.100 -0.019 0.000 0.932 101 G HN 1.015 nan 8.290 nan 0.000 0.481 102 H N -1.115 117.718 119.070 -0.396 0.000 3.099 102 H HA 0.598 5.154 4.556 -0.000 0.000 0.342 102 H C -1.619 173.457 175.328 -0.420 0.000 1.054 102 H CA -0.578 55.157 56.048 -0.521 0.000 1.328 102 H CB 1.667 30.768 29.762 -1.103 0.000 1.876 102 H HN 0.551 nan 8.280 nan 0.000 0.495 103 I N 3.405 123.729 120.570 -0.409 0.000 2.892 103 I HA 0.520 4.690 4.170 -0.000 0.000 0.306 103 I C -0.936 175.075 176.117 -0.176 0.000 1.078 103 I CA -0.465 60.691 61.300 -0.240 0.000 1.032 103 I CB 2.022 39.782 38.000 -0.400 0.000 1.229 103 I HN 0.830 nan 8.210 nan 0.000 0.435 107 F N 0.872 120.727 119.950 -0.158 0.000 2.631 107 F HA 0.916 5.443 4.527 -0.000 0.000 0.308 107 F C -3.027 172.732 175.800 -0.069 0.000 1.097 107 F CA -2.678 55.271 58.000 -0.086 0.000 0.952 107 F CB 1.573 40.534 39.000 -0.066 0.000 1.307 107 F HN 0.278 nan 8.300 nan 0.000 0.450 108 P HA 0.135 nan 4.420 nan 0.000 0.275 108 P C -1.702 175.710 177.300 0.186 0.000 1.227 108 P CA 0.341 63.446 63.100 0.009 0.000 0.781 108 P CB 1.078 32.747 31.700 -0.052 0.000 0.906 109 Y N 2.675 122.882 120.300 -0.155 0.000 2.442 109 Y HA 0.552 5.101 4.550 -0.000 0.000 0.344 109 Y C -1.315 174.494 175.900 -0.152 0.000 0.976 109 Y CA -1.000 57.121 58.100 0.035 0.000 1.040 109 Y CB 1.380 39.948 38.460 0.180 0.000 1.228 109 Y HN 0.161 nan 8.280 nan 0.000 0.451 110 F N 6.276 126.042 119.950 -0.306 0.000 2.458 110 F HA 0.620 5.147 4.527 -0.000 0.000 0.336 110 F C -0.510 175.186 175.800 -0.174 0.000 1.114 110 F CA -0.715 57.195 58.000 -0.151 0.000 0.987 110 F CB 1.375 40.295 39.000 -0.134 0.000 1.130 110 F HN 0.218 nan 8.300 nan 0.000 0.458 111 I N 2.454 123.169 120.570 0.242 0.000 2.465 111 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 111 I C -0.386 175.825 176.117 0.158 0.000 1.014 111 I CA -0.646 60.771 61.300 0.195 0.000 1.093 111 I CB 1.859 40.032 38.000 0.289 0.000 1.267 111 I HN 0.583 nan 8.210 nan 0.000 0.431 112 N N 6.883 125.642 118.700 0.098 0.000 2.482 112 N HA 0.127 4.867 4.740 -0.000 0.000 0.242 112 N C -0.702 174.863 175.510 0.092 0.000 1.100 112 N CA -0.489 52.609 53.050 0.080 0.000 0.946 112 N CB 0.519 39.031 38.487 0.041 0.000 1.227 112 N HN 0.424 nan 8.380 nan 0.000 0.508 113 K N 1.489 121.962 120.400 0.121 0.000 2.144 113 K HA 0.234 4.553 4.320 -0.000 0.000 0.270 113 K C -0.375 176.336 176.600 0.185 0.000 1.005 113 K CA -0.474 55.910 56.287 0.163 0.000 0.932 113 K CB 1.647 34.252 32.500 0.175 0.000 1.021 113 K HN 0.299 nan 8.250 nan 0.000 0.462 114 S N 1.215 117.031 115.700 0.193 0.000 2.438 114 S HA 0.300 4.770 4.470 -0.000 0.000 0.293 114 S C -0.077 174.579 174.600 0.093 0.000 1.141 114 S CA -0.757 57.514 58.200 0.118 0.000 1.080 114 S CB 1.235 64.472 63.200 0.062 0.000 0.978 114 S HN 0.663 nan 8.310 nan 0.000 0.479 115 A N 5.685 128.486 122.820 -0.031 0.000 2.584 115 A HA 0.175 4.495 4.320 -0.000 0.000 0.239 115 A C -0.814 176.560 177.584 -0.350 0.000 1.043 115 A CA -0.679 51.179 52.037 -0.298 0.000 0.756 115 A CB -0.171 18.720 19.000 -0.182 0.000 0.963 115 A HN 0.596 nan 8.150 nan 0.000 0.511 116 P HA -0.101 nan 4.420 nan 0.000 0.220 116 P C 1.120 178.176 177.300 -0.407 0.000 1.148 116 P CA 1.385 64.224 63.100 -0.434 0.000 0.803 116 P CB 0.142 31.552 31.700 -0.484 0.000 0.782 117 V N -0.783 118.923 119.914 -0.346 0.000 2.911 117 V HA 0.019 4.139 4.120 -0.000 0.000 0.237 117 V C 2.524 178.524 176.094 -0.157 0.000 1.156 117 V CA 1.378 63.524 62.300 -0.257 0.000 1.180 117 V CB -0.789 30.903 31.823 -0.218 0.000 0.932 117 V HN 0.058 nan 8.190 nan 0.000 0.483 118 S N 0.305 115.924 115.700 -0.136 0.000 2.395 118 S HA 0.132 4.602 4.470 -0.000 0.000 0.225 118 S C 1.758 176.314 174.600 -0.074 0.000 1.027 118 S CA 1.151 59.299 58.200 -0.088 0.000 0.965 118 S CB 0.059 63.216 63.200 -0.072 0.000 0.812 118 S HN 0.970 nan 8.310 nan 0.000 0.482 119 G N 0.836 109.585 108.800 -0.085 0.000 2.179 119 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 119 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 119 G C 0.170 175.055 174.900 -0.026 0.000 0.977 119 G CA 0.116 45.186 45.100 -0.050 0.000 0.641 119 G HN 0.441 nan 8.290 nan 0.000 0.533 120 V N 1.294 121.189 119.914 -0.032 0.000 2.425 120 V HA 0.257 4.377 4.120 -0.000 0.000 0.276 120 V C 1.002 177.105 176.094 0.016 0.000 1.017 120 V CA 0.372 62.665 62.300 -0.010 0.000 1.062 120 V CB 0.793 32.607 31.823 -0.015 0.000 0.997 120 V HN 0.354 nan 8.190 nan 0.000 0.476 121 K N 3.917 124.332 120.400 0.024 0.000 2.298 121 K HA 0.494 4.814 4.320 -0.000 0.000 0.280 121 K C 0.157 176.786 176.600 0.048 0.000 1.032 121 K CA 0.149 56.462 56.287 0.044 0.000 0.958 121 K CB 1.013 33.532 32.500 0.032 0.000 0.978 121 K HN 0.938 nan 8.250 nan 0.000 0.472 122 S N 1.831 117.575 115.700 0.073 0.000 2.537 122 S HA 0.517 4.986 4.470 -0.000 0.000 0.270 122 S C -1.203 173.445 174.600 0.079 0.000 1.142 122 S CA -1.112 57.128 58.200 0.066 0.000 0.870 122 S CB 0.673 63.917 63.200 0.074 0.000 1.112 122 S HN 0.202 nan 8.310 nan 0.000 0.466 123 L N 1.860 123.124 121.223 0.068 0.000 2.397 123 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 123 L C -0.376 176.564 176.870 0.116 0.000 1.148 123 L CA -0.092 54.816 54.840 0.113 0.000 0.825 123 L CB 0.844 42.964 42.059 0.102 0.000 1.117 123 L HN 0.758 nan 8.230 nan 0.000 0.456 124 L N 3.372 124.653 121.223 0.097 0.000 2.410 124 L HA 0.530 4.870 4.340 -0.000 0.000 0.270 124 L C -1.132 175.544 176.870 -0.323 0.000 0.983 124 L CA -0.463 54.303 54.840 -0.123 0.000 0.822 124 L CB 1.727 43.642 42.059 -0.239 0.000 1.285 124 L HN 0.697 nan 8.230 nan 0.000 0.409 125 D N 2.777 122.876 120.400 -0.501 0.000 2.163 125 D HA 0.344 4.984 4.640 -0.000 0.000 0.248 125 D C -1.271 174.577 176.300 -0.755 0.000 1.035 125 D CA -0.111 53.441 54.000 -0.747 0.000 0.872 125 D CB 1.237 41.597 40.800 -0.733 0.000 1.183 125 D HN 0.374 nan 8.370 nan 0.000 0.445 126 Y N -0.450 119.685 120.300 -0.276 0.000 2.462 126 Y HA 0.253 4.803 4.550 -0.000 0.000 0.346 126 Y C 0.409 176.176 175.900 -0.223 0.000 0.976 126 Y CA -1.154 56.831 58.100 -0.192 0.000 1.044 126 Y CB 1.897 40.293 38.460 -0.107 0.000 1.230 126 Y HN 0.172 nan 8.280 nan 0.000 0.455 127 E N 2.690 122.839 120.200 -0.086 0.000 1.941 127 E HA 0.259 4.609 4.350 -0.000 0.000 0.275 127 E C -0.957 175.468 176.600 -0.291 0.000 1.113 127 E CA -0.168 56.121 56.400 -0.185 0.000 0.878 127 E CB 0.896 30.511 29.700 -0.141 0.000 1.070 127 E HN 0.385 nan 8.360 nan 0.000 0.399 128 V N 2.858 122.446 119.914 -0.543 0.000 2.539 128 V HA 0.415 4.535 4.120 -0.000 0.000 0.292 128 V C 0.546 176.005 176.094 -1.058 0.000 1.045 128 V CA -0.508 61.311 62.300 -0.801 0.000 0.945 128 V CB 1.833 33.035 31.823 -1.034 0.000 0.993 128 V HN 0.600 nan 8.190 nan 0.000 0.464 129 T N 4.310 118.448 114.554 -0.693 0.000 2.949 129 T HA 0.596 4.946 4.350 -0.000 0.000 0.300 129 T C -1.208 173.367 174.700 -0.208 0.000 0.988 129 T CA -0.363 61.444 62.100 -0.489 0.000 0.993 129 T CB 0.353 69.064 68.868 -0.262 0.000 0.984 129 T HN 0.181 nan 8.240 nan 0.000 0.442 130 F N 4.576 124.486 119.950 -0.067 0.000 2.404 130 F HA 0.625 5.152 4.527 0.000 0.000 0.345 130 F C 0.463 176.297 175.800 0.057 0.000 1.110 130 F CA -1.892 56.081 58.000 -0.045 0.000 1.130 130 F CB 1.014 40.101 39.000 0.146 0.000 1.129 130 F HN 0.481 nan 8.300 nan 0.000 0.500 131 I N 2.474 123.071 120.570 0.045 0.000 2.418 131 I HA 0.485 4.655 4.170 -0.000 0.000 0.287 131 I C 0.345 176.449 176.117 -0.021 0.000 1.008 131 I CA -0.553 60.736 61.300 -0.019 0.000 1.104 131 I CB 1.746 39.662 38.000 -0.140 0.000 1.264 131 I HN 0.656 nan 8.210 nan 0.000 0.438 132 G N 5.011 113.857 108.800 0.076 0.000 2.412 132 G HA2 0.690 4.650 3.960 -0.000 0.000 0.318 132 G HA3 0.690 4.650 3.960 -0.000 0.000 0.318 132 G C -0.815 173.963 174.900 -0.204 0.000 1.146 132 G CA -0.227 44.962 45.100 0.149 0.000 0.882 132 G HN 0.513 nan 8.290 nan 0.000 0.501 133 E N 0.278 120.412 120.200 -0.111 0.000 2.308 133 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 133 E C -1.493 175.122 176.600 0.026 0.000 0.890 133 E CA -0.512 55.822 56.400 -0.109 0.000 0.754 133 E CB 3.057 32.680 29.700 -0.128 0.000 1.207 133 E HN 0.421 nan 8.360 nan 0.000 0.426 134 I N 1.959 122.559 120.570 0.050 0.000 2.512 134 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 134 I C -1.149 174.987 176.117 0.031 0.000 1.069 134 I CA -0.321 61.036 61.300 0.094 0.000 1.056 134 I CB 1.050 39.133 38.000 0.137 0.000 1.229 134 I HN 0.297 nan 8.210 nan 0.000 0.429 135 K N 4.264 124.675 120.400 0.019 0.000 2.346 135 K HA 0.505 4.825 4.320 -0.000 0.000 0.238 135 K C -0.673 175.913 176.600 -0.024 0.000 1.039 135 K CA -1.097 55.138 56.287 -0.088 0.000 0.861 135 K CB 1.311 33.709 32.500 -0.170 0.000 1.278 135 K HN 0.640 nan 8.250 nan 0.000 0.460 136 H N 0.536 119.636 119.070 0.050 0.000 2.166 136 H HA -0.266 4.290 4.556 -0.000 0.000 0.323 136 H C 1.000 176.353 175.328 0.042 0.000 0.936 136 H CA 0.894 56.968 56.048 0.043 0.000 1.073 136 H CB -1.536 28.248 29.762 0.036 0.000 1.592 136 H HN 1.036 nan 8.280 nan 0.000 0.346 137 G N 1.041 109.902 108.800 0.102 0.000 5.155 137 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.239 137 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.239 137 G C 1.151 176.094 174.900 0.072 0.000 1.409 137 G CA 0.703 45.849 45.100 0.078 0.000 0.927 137 G HN 0.835 nan 8.290 nan 0.000 0.710 138 N N 0.666 119.419 118.700 0.088 0.000 2.118 138 N HA 0.142 4.882 4.740 -0.000 0.000 0.226 138 N C 0.300 175.879 175.510 0.114 0.000 1.305 138 N CA 0.266 53.366 53.050 0.084 0.000 0.890 138 N CB 0.083 38.607 38.487 0.062 0.000 1.118 138 N HN 0.629 nan 8.380 nan 0.000 0.511 139 Q N 1.256 121.133 119.800 0.128 0.000 2.348 139 Q HA 0.095 4.435 4.340 -0.000 0.000 0.251 139 Q C -1.211 174.885 176.000 0.160 0.000 1.113 139 Q CA -0.335 55.551 55.803 0.139 0.000 0.902 139 Q CB 0.504 29.328 28.738 0.143 0.000 1.333 139 Q HN 0.341 nan 8.270 nan 0.000 0.457 140 Y N 2.207 122.536 120.300 0.048 0.000 2.307 140 Y HA 0.321 4.871 4.550 -0.000 0.000 0.324 140 Y C -0.226 175.710 175.900 0.061 0.000 1.238 140 Y CA -0.439 57.691 58.100 0.050 0.000 1.280 140 Y CB 1.144 39.635 38.460 0.052 0.000 1.248 140 Y HN 0.536 nan 8.280 nan 0.000 0.508 141 S N 5.524 120.761 115.700 -0.772 0.000 2.562 141 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 141 S C -1.628 172.573 174.600 -0.665 0.000 1.160 141 S CA -0.855 56.991 58.200 -0.589 0.000 0.933 141 S CB 0.750 63.812 63.200 -0.229 0.000 1.100 141 S HN 0.634 nan 8.310 nan 0.000 0.468 142 F N 2.379 121.978 119.950 -0.585 0.000 2.422 142 F HA 0.806 5.333 4.527 -0.000 0.000 0.333 142 F C 0.063 175.739 175.800 -0.206 0.000 1.095 142 F CA 0.287 58.073 58.000 -0.357 0.000 1.038 142 F CB 1.991 40.844 39.000 -0.245 0.000 1.156 142 F HN 0.844 nan 8.300 nan 0.000 0.483 146 V N 4.453 124.290 119.914 -0.128 0.000 2.638 146 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 146 V C -0.329 175.709 176.094 -0.095 0.000 1.052 146 V CA -0.802 61.412 62.300 -0.144 0.000 0.885 146 V CB 1.655 33.386 31.823 -0.154 0.000 0.999 146 V HN 0.643 nan 8.190 nan 0.000 0.424 147 I N 4.890 125.407 120.570 -0.089 0.000 2.347 147 I HA 0.381 4.551 4.170 -0.000 0.000 0.283 147 I C -0.096 175.974 176.117 -0.078 0.000 1.058 147 I CA -0.558 60.699 61.300 -0.073 0.000 1.202 147 I CB 1.467 39.430 38.000 -0.062 0.000 1.386 147 I HN 0.484 nan 8.210 nan 0.000 0.475 148 V N 8.413 128.308 119.914 -0.032 0.000 2.407 148 V HA 0.585 4.704 4.120 -0.000 0.000 0.278 148 V C -2.374 173.692 176.094 -0.047 0.000 1.037 148 V CA -1.936 60.413 62.300 0.081 0.000 0.900 148 V CB 1.527 33.408 31.823 0.096 0.000 0.983 148 V HN 0.424 nan 8.190 nan 0.000 0.459 149 P HA 0.419 nan 4.420 nan 0.000 0.287 149 P C -0.775 176.537 177.300 0.020 0.000 1.281 149 P CA -0.072 62.974 63.100 -0.090 0.000 0.781 149 P CB 1.421 33.037 31.700 -0.140 0.000 0.903 150 V N 0.006 119.964 119.914 0.074 0.000 3.102 150 V HA 0.775 4.894 4.120 -0.000 0.000 0.312 150 V C -0.301 175.841 176.094 0.080 0.000 1.135 150 V CA -0.878 61.458 62.300 0.059 0.000 1.022 150 V CB 1.709 33.559 31.823 0.045 0.000 1.056 150 V HN 0.518 nan 8.190 nan 0.000 0.436 151 T N 1.752 116.341 114.554 0.057 0.000 2.837 151 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 151 T C -0.134 174.579 174.700 0.022 0.000 0.984 151 T CA 0.336 62.467 62.100 0.052 0.000 1.049 151 T CB 0.791 69.691 68.868 0.053 0.000 0.947 151 T HN 1.808 nan 8.240 nan 0.000 0.472 152 S N 4.954 120.654 115.700 0.001 0.000 2.594 152 S HA 0.642 5.112 4.470 -0.000 0.000 0.296 152 S C -1.046 173.494 174.600 -0.099 0.000 1.124 152 S CA -0.959 57.216 58.200 -0.040 0.000 1.011 152 S CB 1.311 64.494 63.200 -0.029 0.000 1.016 152 S HN 0.726 nan 8.310 nan 0.000 0.485 153 L N 3.694 124.837 121.223 -0.133 0.000 2.282 153 L HA 0.641 4.981 4.340 -0.000 0.000 0.288 153 L C -0.055 176.646 176.870 -0.280 0.000 1.033 153 L CA -0.393 54.323 54.840 -0.207 0.000 0.807 153 L CB 0.919 42.879 42.059 -0.166 0.000 1.209 153 L HN 1.066 nan 8.230 nan 0.000 0.423 154 C N 4.268 123.353 119.300 -0.358 0.000 2.369 154 C HA 0.523 4.983 4.460 -0.000 0.000 0.358 154 C C -1.062 173.577 174.990 -0.585 0.000 1.274 154 C CA -1.711 57.002 59.018 -0.508 0.000 1.935 154 C CB 0.622 28.172 27.740 -0.318 0.000 2.431 154 C HN 0.756 nan 8.230 nan 0.000 0.545 155 P HA -0.041 nan 4.420 nan 0.000 0.239 155 P C 1.529 178.625 177.300 -0.340 0.000 1.184 155 P CA 0.803 63.585 63.100 -0.529 0.000 0.760 155 P CB -0.184 31.221 31.700 -0.493 0.000 0.884 156 C N -0.079 119.038 119.300 -0.305 0.000 2.473 156 C HA -0.090 4.369 4.460 -0.000 0.000 0.279 156 C C 2.916 177.912 174.990 0.009 0.000 1.250 156 C CA 1.676 60.714 59.018 0.034 0.000 1.713 156 C CB -1.518 26.391 27.740 0.281 0.000 2.066 156 C HN 0.197 nan 8.230 nan 0.000 0.474 157 S N 0.447 116.155 115.700 0.015 0.000 2.370 157 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 157 S C 1.804 176.386 174.600 -0.029 0.000 1.033 157 S CA 1.996 60.218 58.200 0.037 0.000 1.011 157 S CB -0.490 62.787 63.200 0.129 0.000 0.852 157 S HN 0.704 nan 8.310 nan 0.000 0.457 158 K N 1.952 122.279 120.400 -0.120 0.000 2.089 158 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 158 K C 1.942 178.476 176.600 -0.109 0.000 1.048 158 K CA 1.826 57.995 56.287 -0.198 0.000 0.926 158 K CB -0.272 32.000 32.500 -0.381 0.000 0.714 158 K HN 0.287 nan 8.250 nan 0.000 0.448 159 K N 0.153 120.503 120.400 -0.084 0.000 1.991 159 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 159 K C 2.182 178.770 176.600 -0.020 0.000 1.045 159 K CA 1.662 57.924 56.287 -0.042 0.000 0.937 159 K CB -0.262 32.224 32.500 -0.024 0.000 0.720 159 K HN 0.365 nan 8.250 nan 0.000 0.438 160 I N -0.373 120.189 120.570 -0.013 0.000 2.235 160 I HA -0.062 4.108 4.170 -0.000 0.000 0.241 160 I C 0.880 176.973 176.117 -0.040 0.000 1.085 160 I CA 0.167 61.458 61.300 -0.014 0.000 1.378 160 I CB -0.614 37.385 38.000 -0.000 0.000 1.076 160 I HN -0.041 nan 8.210 nan 0.000 0.415 161 S N 1.499 117.166 115.700 -0.054 0.000 2.548 161 S HA 0.140 4.610 4.470 -0.000 0.000 0.277 161 S C 0.158 174.679 174.600 -0.132 0.000 1.315 161 S CA -0.418 57.707 58.200 -0.126 0.000 1.050 161 S CB 1.236 64.360 63.200 -0.128 0.000 0.918 161 S HN 0.277 nan 8.310 nan 0.000 0.497 162 D N 0.694 120.944 120.400 -0.250 0.000 2.144 162 D HA 0.072 4.712 4.640 -0.000 0.000 0.200 162 D C 0.066 176.368 176.300 0.004 0.000 0.978 162 D CA 1.573 55.499 54.000 -0.123 0.000 0.833 162 D CB -0.222 40.529 40.800 -0.082 0.000 0.961 162 D HN 0.826 nan 8.370 nan 0.000 0.470 163 Y N -2.339 117.996 120.300 0.059 0.000 2.421 163 Y HA 0.609 5.159 4.550 -0.000 0.000 0.339 163 Y C 0.266 176.203 175.900 0.062 0.000 0.996 163 Y CA -1.940 56.187 58.100 0.045 0.000 1.046 163 Y CB 1.023 39.488 38.460 0.008 0.000 1.226 163 Y HN 0.048 nan 8.280 nan 0.000 0.445 164 G N 0.747 109.672 108.800 0.209 0.000 2.977 164 G HA2 0.399 4.359 3.960 -0.000 0.000 0.686 164 G HA3 0.399 4.359 3.960 -0.000 0.000 0.686 164 G C -0.789 174.227 174.900 0.193 0.000 1.088 164 G CA -0.402 44.807 45.100 0.181 0.000 0.845 164 G HN 1.685 nan 8.290 nan 0.000 0.565 165 A N 3.687 126.649 122.820 0.235 0.000 2.371 165 A HA 0.816 5.136 4.320 -0.000 0.000 0.311 165 A C 0.152 177.805 177.584 0.114 0.000 1.068 165 A CA -0.068 52.056 52.037 0.145 0.000 0.744 165 A CB 1.003 20.039 19.000 0.059 0.000 1.239 165 A HN 2.047 nan 8.150 nan 0.000 0.435 166 H N 3.049 122.131 119.070 0.019 0.000 2.722 166 H HA 0.345 4.901 4.556 -0.000 0.000 0.328 166 H C -0.977 174.357 175.328 0.009 0.000 1.067 166 H CA 0.261 56.318 56.048 0.013 0.000 1.447 166 H CB 0.758 30.518 29.762 -0.005 0.000 1.469 166 H HN 0.754 nan 8.280 nan 0.000 0.544 167 N N 3.137 121.754 118.700 -0.138 0.000 2.453 167 N HA 0.262 5.001 4.740 -0.000 0.000 0.290 167 N C -0.869 174.616 175.510 -0.041 0.000 1.250 167 N CA -0.791 52.158 53.050 -0.168 0.000 0.815 167 N CB 2.683 41.133 38.487 -0.063 0.000 1.381 167 N HN 0.844 nan 8.380 nan 0.000 0.510 168 Q N -0.727 119.062 119.800 -0.018 0.000 2.626 168 Q HA 0.400 4.740 4.340 -0.000 0.000 0.300 168 Q C -1.106 174.951 176.000 0.094 0.000 0.988 168 Q CA -0.830 55.014 55.803 0.068 0.000 0.761 168 Q CB 1.957 30.753 28.738 0.096 0.000 1.494 168 Q HN 0.658 nan 8.270 nan 0.000 0.439 169 R N 0.479 121.078 120.500 0.165 0.000 2.390 169 R HA 0.507 4.847 4.340 -0.000 0.000 0.291 169 R C -0.890 175.582 176.300 0.286 0.000 1.070 169 R CA 0.203 56.441 56.100 0.231 0.000 1.014 169 R CB 0.797 31.256 30.300 0.264 0.000 1.007 169 R HN 0.700 nan 8.270 nan 0.000 0.466 170 S N 1.500 117.351 115.700 0.252 0.000 2.599 170 S HA 0.389 4.859 4.470 -0.000 0.000 0.287 170 S C -1.598 173.238 174.600 0.393 0.000 1.105 170 S CA -0.740 57.561 58.200 0.169 0.000 0.899 170 S CB 1.422 64.657 63.200 0.057 0.000 1.100 170 S HN 0.577 nan 8.310 nan 0.000 0.482 171 H N 0.861 119.940 119.070 0.014 0.000 2.685 171 H HA 0.432 4.988 4.556 -0.000 0.000 0.307 171 H C -0.892 174.445 175.328 0.015 0.000 1.017 171 H CA -0.478 55.611 56.048 0.068 0.000 1.237 171 H CB 0.673 30.517 29.762 0.137 0.000 1.409 171 H HN 0.206 nan 8.280 nan 0.000 0.488 172 V N 4.705 124.670 119.914 0.086 0.000 2.372 172 V HA 0.172 4.292 4.120 -0.000 0.000 0.261 172 V C 0.332 176.440 176.094 0.024 0.000 1.055 172 V CA -0.269 62.059 62.300 0.046 0.000 0.930 172 V CB 0.552 32.390 31.823 0.026 0.000 1.031 172 V HN 0.748 nan 8.190 nan 0.000 0.479 173 T N 7.131 121.703 114.554 0.030 0.000 2.744 173 T HA 0.648 4.998 4.350 -0.000 0.000 0.291 173 T C -0.170 174.532 174.700 0.003 0.000 0.957 173 T CA -0.093 62.011 62.100 0.007 0.000 1.002 173 T CB 0.769 69.645 68.868 0.012 0.000 0.919 173 T HN 0.389 nan 8.240 nan 0.000 0.468 174 I N 3.303 123.862 120.570 -0.018 0.000 2.410 174 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 174 I C 0.052 176.153 176.117 -0.026 0.000 1.009 174 I CA -0.700 60.594 61.300 -0.011 0.000 1.111 174 I CB 1.645 39.625 38.000 -0.033 0.000 1.262 174 I HN 0.600 nan 8.210 nan 0.000 0.443 175 S N 5.481 121.178 115.700 -0.004 0.000 2.472 175 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 175 S C -0.582 174.020 174.600 0.002 0.000 1.099 175 S CA -0.822 57.361 58.200 -0.027 0.000 1.077 175 S CB 2.473 65.652 63.200 -0.036 0.000 1.031 175 S HN 0.295 nan 8.310 nan 0.000 0.487 176 V N 2.791 122.681 119.914 -0.040 0.000 2.524 176 V HA 0.394 4.514 4.120 -0.000 0.000 0.297 176 V C -0.329 175.723 176.094 -0.071 0.000 1.035 176 V CA -0.669 61.620 62.300 -0.019 0.000 0.867 176 V CB 1.784 33.586 31.823 -0.035 0.000 1.004 176 V HN 0.876 nan 8.190 nan 0.000 0.426 177 R N 2.443 122.919 120.500 -0.040 0.000 2.291 177 R HA 0.305 4.645 4.340 -0.000 0.000 0.333 177 R C 0.107 176.385 176.300 -0.038 0.000 1.082 177 R CA -0.037 56.024 56.100 -0.065 0.000 0.948 177 R CB 1.008 31.280 30.300 -0.046 0.000 1.009 177 R HN 0.655 nan 8.270 nan 0.000 0.460 178 T N 1.434 115.962 114.554 -0.042 0.000 2.909 178 T HA 0.130 4.479 4.350 -0.000 0.000 0.286 178 T C 0.932 175.640 174.700 0.013 0.000 1.002 178 T CA -0.664 61.435 62.100 -0.002 0.000 1.074 178 T CB 0.618 69.503 68.868 0.029 0.000 0.984 178 T HN 0.715 nan 8.240 nan 0.000 0.495 179 N N 1.267 119.973 118.700 0.009 0.000 2.171 179 N HA 0.245 4.985 4.740 -0.000 0.000 0.212 179 N C -0.132 175.387 175.510 0.015 0.000 1.184 179 N CA -0.448 52.610 53.050 0.013 0.000 0.888 179 N CB 0.830 39.325 38.487 0.012 0.000 1.038 179 N HN 0.284 nan 8.380 nan 0.000 0.517 180 S N -0.966 114.739 115.700 0.008 0.000 2.794 180 S HA 0.395 4.865 4.470 -0.000 0.000 0.299 180 S C -1.524 173.075 174.600 -0.002 0.000 1.179 180 S CA -0.958 57.251 58.200 0.015 0.000 0.838 180 S CB 0.692 63.905 63.200 0.023 0.000 1.206 180 S HN 0.177 nan 8.310 nan 0.000 0.523 181 F N 2.235 122.094 119.950 -0.151 0.000 2.495 181 F HA 0.588 5.115 4.527 -0.000 0.000 0.365 181 F C -0.672 174.995 175.800 -0.221 0.000 1.090 181 F CA 0.044 57.896 58.000 -0.247 0.000 1.235 181 F CB 0.094 38.893 39.000 -0.336 0.000 1.119 181 F HN 0.285 nan 8.300 nan 0.000 0.562 182 I N 5.983 125.996 120.570 -0.929 0.000 2.533 182 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 182 I C -1.163 174.380 176.117 -0.957 0.000 1.056 182 I CA -0.781 60.132 61.300 -0.644 0.000 1.057 182 I CB 1.408 39.245 38.000 -0.272 0.000 1.240 182 I HN 0.620 nan 8.210 nan 0.000 0.423 183 W N 5.356 126.412 121.300 -0.407 0.000 2.223 183 W HA 0.086 4.746 4.660 -0.000 0.000 0.334 183 W C 1.436 177.848 176.519 -0.178 0.000 1.334 183 W CA -0.308 56.916 57.345 -0.202 0.000 1.246 183 W CB 0.475 29.964 29.460 0.049 0.000 1.184 183 W HN 0.489 nan 8.180 nan 0.000 0.563 184 I N 2.928 123.581 120.570 0.138 0.000 2.361 184 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 184 I C 1.859 177.955 176.117 -0.036 0.000 1.133 184 I CA 1.812 63.108 61.300 -0.007 0.000 1.413 184 I CB -0.280 37.652 38.000 -0.113 0.000 1.073 184 I HN 0.469 nan 8.210 nan 0.000 0.424 185 E N 0.402 120.644 120.200 0.069 0.000 2.110 185 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 185 E C 1.823 178.421 176.600 -0.003 0.000 0.988 185 E CA 1.464 57.876 56.400 0.020 0.000 0.804 185 E CB -0.234 29.495 29.700 0.048 0.000 0.745 185 E HN 0.497 nan 8.360 nan 0.000 0.458 186 D N 0.091 120.529 120.400 0.064 0.000 2.097 186 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 186 D C 1.915 178.205 176.300 -0.017 0.000 0.989 186 D CA 0.882 54.908 54.000 0.043 0.000 0.827 186 D CB -0.171 40.685 40.800 0.093 0.000 0.966 186 D HN 0.201 nan 8.370 nan 0.000 0.456 187 I N 0.516 121.061 120.570 -0.043 0.000 2.315 187 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 187 I C 2.307 178.361 176.117 -0.104 0.000 1.117 187 I CA 0.508 61.763 61.300 -0.075 0.000 1.404 187 I CB -0.073 37.877 38.000 -0.083 0.000 1.071 187 I HN -0.044 nan 8.210 nan 0.000 0.419 188 I N 0.252 120.729 120.570 -0.156 0.000 2.163 188 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 188 I C 2.685 178.721 176.117 -0.135 0.000 1.085 188 I CA 1.204 62.364 61.300 -0.234 0.000 1.347 188 I CB -0.367 37.362 38.000 -0.452 0.000 1.044 188 I HN 0.185 nan 8.210 nan 0.000 0.408 189 R N 0.725 121.172 120.500 -0.089 0.000 2.081 189 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 189 R C 2.165 178.448 176.300 -0.029 0.000 1.131 189 R CA 1.451 57.526 56.100 -0.042 0.000 0.960 189 R CB -1.128 29.162 30.300 -0.016 0.000 0.856 189 R HN 0.400 nan 8.270 nan 0.000 0.436 190 I N 0.663 121.211 120.570 -0.036 0.000 2.145 190 I HA -0.338 3.832 4.170 -0.000 0.000 0.244 190 I C 2.395 178.493 176.117 -0.033 0.000 1.075 190 I CA 1.765 63.044 61.300 -0.035 0.000 1.332 190 I CB -0.451 37.517 38.000 -0.052 0.000 1.033 190 I HN 0.128 nan 8.210 nan 0.000 0.410 191 A N 0.144 122.940 122.820 -0.040 0.000 1.898 191 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 191 A C 2.238 179.816 177.584 -0.010 0.000 1.181 191 A CA 1.489 53.510 52.037 -0.026 0.000 0.620 191 A CB -0.516 18.465 19.000 -0.032 0.000 0.819 191 A HN 0.436 nan 8.150 nan 0.000 0.442 192 E N -0.276 119.916 120.200 -0.013 0.000 2.106 192 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 192 E C 1.956 178.563 176.600 0.012 0.000 0.984 192 E CA 1.229 57.629 56.400 0.000 0.000 0.806 192 E CB -0.170 29.525 29.700 -0.008 0.000 0.750 192 E HN 0.723 nan 8.360 nan 0.000 0.458 193 E N 0.491 120.698 120.200 0.012 0.000 2.153 193 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 193 E C 1.935 178.546 176.600 0.018 0.000 0.988 193 E CA 0.804 57.218 56.400 0.023 0.000 0.811 193 E CB 0.068 29.780 29.700 0.019 0.000 0.746 193 E HN 0.023 nan 8.360 nan 0.000 0.466 194 Q N -0.048 119.756 119.800 0.007 0.000 2.424 194 Q HA 0.164 4.504 4.340 -0.000 0.000 0.204 194 Q C -0.103 175.900 176.000 0.004 0.000 0.933 194 Q CA 0.133 55.938 55.803 0.003 0.000 0.929 194 Q CB 0.465 29.200 28.738 -0.004 0.000 1.037 194 Q HN 0.182 nan 8.270 nan 0.000 0.511 195 A N -0.937 121.887 122.820 0.007 0.000 2.296 195 A HA 0.301 4.621 4.320 -0.000 0.000 0.264 195 A C 1.275 178.858 177.584 -0.001 0.000 1.097 195 A CA 0.152 52.193 52.037 0.006 0.000 0.811 195 A CB 0.341 19.349 19.000 0.014 0.000 1.072 195 A HN 0.276 nan 8.150 nan 0.000 0.495 196 S N -1.396 114.296 115.700 -0.014 0.000 2.359 196 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 196 S C 0.722 175.316 174.600 -0.011 0.000 1.039 196 S CA 1.628 59.810 58.200 -0.030 0.000 1.042 196 S CB -0.448 62.722 63.200 -0.050 0.000 0.915 196 S HN 0.916 nan 8.310 nan 0.000 0.439 197 C N 0.922 120.228 119.300 0.010 0.000 3.285 197 C HA 0.470 4.930 4.460 -0.000 0.000 0.325 197 C C -1.425 173.596 174.990 0.051 0.000 1.304 197 C CA -1.093 57.950 59.018 0.042 0.000 1.319 197 C CB 1.287 29.052 27.740 0.042 0.000 1.640 197 C HN 0.660 nan 8.230 nan 0.000 0.477 198 E N 2.629 122.869 120.200 0.067 0.000 2.250 198 E HA 0.648 4.998 4.350 -0.000 0.000 0.269 198 E C -1.236 175.326 176.600 -0.063 0.000 1.018 198 E CA -0.651 55.730 56.400 -0.030 0.000 0.873 198 E CB 0.843 30.469 29.700 -0.124 0.000 1.134 198 E HN 0.376 nan 8.360 nan 0.000 0.403 199 L N 1.723 122.872 121.223 -0.124 0.000 2.375 199 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 199 L C -0.120 176.596 176.870 -0.257 0.000 1.107 199 L CA 0.219 55.013 54.840 -0.077 0.000 0.806 199 L CB 0.388 42.420 42.059 -0.044 0.000 1.146 199 L HN 0.664 nan 8.230 nan 0.000 0.447 200 Y N 0.200 120.527 120.300 0.044 0.000 2.652 200 Y HA 0.329 4.879 4.550 -0.000 0.000 0.275 200 Y C 1.739 177.656 175.900 0.028 0.000 1.133 200 Y CA 0.568 58.696 58.100 0.045 0.000 1.246 200 Y CB 0.372 38.867 38.460 0.057 0.000 1.334 200 Y HN 0.700 nan 8.280 nan 0.000 0.493 201 G N 0.436 109.332 108.800 0.160 0.000 2.420 201 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 201 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 201 G C -0.403 174.551 174.900 0.090 0.000 1.117 201 G CA 0.186 45.342 45.100 0.093 0.000 0.657 201 G HN 0.144 nan 8.290 nan 0.000 0.512 202 L N 0.837 122.127 121.223 0.111 0.000 2.404 202 L HA 0.881 5.221 4.340 -0.000 0.000 0.272 202 L C -1.263 175.640 176.870 0.056 0.000 0.980 202 L CA -1.083 53.799 54.840 0.071 0.000 0.836 202 L CB 1.585 43.674 42.059 0.050 0.000 1.238 202 L HN 0.162 nan 8.230 nan 0.000 0.408 203 L N 4.621 125.866 121.223 0.038 0.000 2.356 203 L HA 0.564 4.904 4.340 -0.000 0.000 0.277 203 L C 0.125 176.995 176.870 -0.000 0.000 0.996 203 L CA -0.412 54.434 54.840 0.009 0.000 0.822 203 L CB 1.608 43.686 42.059 0.031 0.000 1.256 203 L HN 0.564 nan 8.230 nan 0.000 0.413 204 K N 1.190 121.578 120.400 -0.019 0.000 2.155 204 K HA 0.324 4.644 4.320 -0.000 0.000 0.237 204 K C 1.288 177.882 176.600 -0.009 0.000 1.040 204 K CA -0.128 56.150 56.287 -0.016 0.000 0.912 204 K CB 0.714 33.198 32.500 -0.027 0.000 1.137 204 K HN 0.470 nan 8.250 nan 0.000 0.498 205 R N 0.466 120.962 120.500 -0.007 0.000 2.083 205 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 205 R C -0.994 175.307 176.300 0.001 0.000 1.137 205 R CA 1.791 57.890 56.100 -0.002 0.000 0.951 205 R CB -1.027 29.271 30.300 -0.003 0.000 0.851 205 R HN 0.447 nan 8.270 nan 0.000 0.434 206 P HA -0.082 nan 4.420 nan 0.000 0.218 206 P C 0.231 177.539 177.300 0.013 0.000 1.149 206 P CA 1.141 64.240 63.100 -0.001 0.000 0.817 206 P CB 0.003 31.689 31.700 -0.023 0.000 0.785 207 D N -0.315 120.077 120.400 -0.012 0.000 2.097 207 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 207 D C 1.944 178.279 176.300 0.059 0.000 0.984 207 D CA 1.158 55.150 54.000 -0.014 0.000 0.826 207 D CB -0.492 40.258 40.800 -0.084 0.000 0.973 207 D HN 0.303 nan 8.370 nan 0.000 0.460 208 E N 0.663 120.885 120.200 0.037 0.000 2.150 208 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 208 E C 1.979 178.606 176.600 0.046 0.000 0.985 208 E CA 0.732 57.158 56.400 0.045 0.000 0.814 208 E CB 0.207 29.925 29.700 0.030 0.000 0.752 208 E HN -0.058 nan 8.360 nan 0.000 0.466 209 K N 0.132 120.561 120.400 0.047 0.000 2.063 209 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 209 K C 2.043 178.684 176.600 0.068 0.000 1.048 209 K CA 1.480 57.793 56.287 0.042 0.000 0.928 209 K CB -0.443 32.080 32.500 0.039 0.000 0.713 209 K HN 0.255 nan 8.250 nan 0.000 0.442 210 Y N 1.609 121.898 120.300 -0.020 0.000 2.070 210 Y HA -0.247 4.303 4.550 -0.000 0.000 0.279 210 Y C 2.170 178.077 175.900 0.011 0.000 1.134 210 Y CA 2.388 60.481 58.100 -0.012 0.000 1.113 210 Y CB -0.705 37.735 38.460 -0.033 0.000 0.981 210 Y HN -0.071 nan 8.280 nan 0.000 0.487 211 V N -2.176 117.717 119.914 -0.035 0.000 2.469 211 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 211 V C 1.873 177.914 176.094 -0.088 0.000 1.064 211 V CA 2.509 64.752 62.300 -0.096 0.000 1.066 211 V CB -1.668 30.226 31.823 0.118 0.000 0.667 211 V HN 0.535 nan 8.190 nan 0.000 0.461 212 T N 0.292 114.822 114.554 -0.039 0.000 2.821 212 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 212 T C 1.813 176.500 174.700 -0.022 0.000 1.046 212 T CA 1.889 63.981 62.100 -0.014 0.000 1.139 212 T CB -0.264 68.602 68.868 -0.005 0.000 0.871 212 T HN 0.686 nan 8.240 nan 0.000 0.454 213 E N 0.686 120.843 120.200 -0.072 0.000 2.112 213 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 213 E C 2.385 178.941 176.600 -0.074 0.000 0.979 213 E CA 0.502 56.868 56.400 -0.057 0.000 0.814 213 E CB -0.059 29.599 29.700 -0.070 0.000 0.762 213 E HN 0.210 nan 8.360 nan 0.000 0.460 214 R N 1.571 121.919 120.500 -0.253 0.000 2.091 214 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 214 R C 1.981 178.205 176.300 -0.127 0.000 1.136 214 R CA 1.829 57.747 56.100 -0.305 0.000 0.959 214 R CB -0.526 29.364 30.300 -0.682 0.000 0.856 214 R HN 0.124 nan 8.270 nan 0.000 0.437 215 A N -0.797 121.976 122.820 -0.078 0.000 1.929 215 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 215 A C 2.148 179.727 177.584 -0.008 0.000 1.176 215 A CA 1.196 53.214 52.037 -0.032 0.000 0.628 215 A CB -0.891 18.102 19.000 -0.011 0.000 0.816 215 A HN 0.586 nan 8.150 nan 0.000 0.444 216 Y N 1.302 121.550 120.300 -0.086 0.000 2.224 216 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 216 Y C 1.662 177.520 175.900 -0.071 0.000 1.146 216 Y CA 1.951 60.007 58.100 -0.073 0.000 1.182 216 Y CB 0.028 38.456 38.460 -0.055 0.000 0.983 216 Y HN 0.325 nan 8.280 nan 0.000 0.524 217 N N 0.210 118.949 118.700 0.065 0.000 2.398 217 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 217 N C -0.212 175.263 175.510 -0.057 0.000 1.122 217 N CA 0.541 53.593 53.050 0.004 0.000 0.866 217 N CB -0.091 38.419 38.487 0.039 0.000 0.970 217 N HN 0.271 nan 8.380 nan 0.000 0.462 218 N N 0.667 119.320 118.700 -0.079 0.000 2.723 218 N HA 0.185 4.925 4.740 -0.000 0.000 0.290 218 N C -2.925 172.517 175.510 -0.114 0.000 1.882 218 N CA -1.558 51.444 53.050 -0.080 0.000 0.851 218 N CB 1.028 39.486 38.487 -0.049 0.000 1.234 218 N HN -0.045 nan 8.380 nan 0.000 0.491 219 P HA 0.291 nan 4.420 nan 0.000 0.285 219 P C -1.028 176.147 177.300 -0.209 0.000 1.259 219 P CA -0.155 62.812 63.100 -0.222 0.000 0.794 219 P CB 1.446 32.958 31.700 -0.314 0.000 0.940 220 K N 2.560 122.837 120.400 -0.205 0.000 2.468 220 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 220 K C -0.328 176.180 176.600 -0.153 0.000 0.932 220 K CA -0.646 55.552 56.287 -0.148 0.000 0.794 220 K CB 1.808 34.275 32.500 -0.055 0.000 1.241 220 K HN 0.304 nan 8.250 nan 0.000 0.428 221 F N 0.905 120.832 119.950 -0.039 0.000 2.440 221 F HA -0.074 4.453 4.527 -0.000 0.000 0.323 221 F C 2.028 177.811 175.800 -0.029 0.000 1.192 221 F CA -0.512 57.468 58.000 -0.034 0.000 1.252 221 F CB 0.731 39.714 39.000 -0.028 0.000 1.214 221 F HN 0.268 nan 8.300 nan 0.000 0.578 222 V N 0.584 120.644 119.914 0.242 0.000 2.392 222 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 222 V C 1.623 177.763 176.094 0.077 0.000 1.059 222 V CA 2.118 64.482 62.300 0.106 0.000 1.051 222 V CB -0.893 30.969 31.823 0.065 0.000 0.658 222 V HN 0.718 nan 8.190 nan 0.000 0.455 223 E N 0.277 120.521 120.200 0.074 0.000 2.208 223 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 223 E C 1.796 178.432 176.600 0.060 0.000 0.988 223 E CA 1.049 57.472 56.400 0.039 0.000 0.828 223 E CB -0.381 29.315 29.700 -0.007 0.000 0.763 223 E HN 0.561 nan 8.360 nan 0.000 0.478 224 D N 0.642 121.103 120.400 0.101 0.000 2.144 224 D HA -0.077 4.562 4.640 -0.000 0.000 0.200 224 D C 1.968 178.296 176.300 0.047 0.000 0.978 224 D CA 0.811 54.858 54.000 0.078 0.000 0.833 224 D CB -0.095 40.761 40.800 0.094 0.000 0.961 224 D HN 0.230 nan 8.370 nan 0.000 0.470 225 I N 1.136 121.733 120.570 0.046 0.000 2.163 225 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 225 I C 2.668 178.801 176.117 0.027 0.000 1.081 225 I CA 0.873 62.190 61.300 0.028 0.000 1.353 225 I CB -0.560 37.457 38.000 0.027 0.000 1.054 225 I HN -0.063 nan 8.210 nan 0.000 0.407 226 V N -0.448 119.489 119.914 0.037 0.000 2.490 226 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 226 V C 2.556 178.674 176.094 0.040 0.000 1.061 226 V CA 1.822 64.147 62.300 0.042 0.000 1.064 226 V CB -1.018 30.838 31.823 0.055 0.000 0.670 226 V HN 0.344 nan 8.190 nan 0.000 0.461 227 R N 0.558 121.078 120.500 0.035 0.000 2.062 227 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 227 R C 2.064 178.372 176.300 0.014 0.000 1.128 227 R CA 1.996 58.113 56.100 0.030 0.000 0.960 227 R CB -0.409 29.909 30.300 0.029 0.000 0.855 227 R HN 0.569 nan 8.270 nan 0.000 0.432 228 D N -0.430 119.977 120.400 0.011 0.000 2.178 228 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 228 D C 1.814 178.101 176.300 -0.021 0.000 0.974 228 D CA 0.936 54.936 54.000 0.000 0.000 0.841 228 D CB -0.012 40.791 40.800 0.005 0.000 0.953 228 D HN 0.095 nan 8.370 nan 0.000 0.478 229 V N 1.248 121.146 119.914 -0.027 0.000 2.323 229 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 229 V C 2.541 178.555 176.094 -0.135 0.000 1.041 229 V CA 1.574 63.836 62.300 -0.064 0.000 1.025 229 V CB -0.829 30.968 31.823 -0.044 0.000 0.656 229 V HN 0.172 nan 8.190 nan 0.000 0.451 230 A N -0.448 122.315 122.820 -0.094 0.000 1.917 230 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 230 A C 2.303 179.753 177.584 -0.224 0.000 1.182 230 A CA 2.127 54.075 52.037 -0.147 0.000 0.633 230 A CB -0.538 18.532 19.000 0.116 0.000 0.819 230 A HN 0.520 nan 8.150 nan 0.000 0.448 231 E N 0.000 120.127 120.200 -0.122 0.000 2.110 231 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 231 E C 2.085 178.586 176.600 -0.165 0.000 0.988 231 E CA 1.477 57.801 56.400 -0.126 0.000 0.804 231 E CB -0.200 29.485 29.700 -0.024 0.000 0.745 231 E HN 0.370 nan 8.360 nan 0.000 0.458 232 V N 1.267 121.108 119.914 -0.123 0.000 2.427 232 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 232 V C 2.511 178.501 176.094 -0.174 0.000 1.051 232 V CA 1.245 63.492 62.300 -0.089 0.000 1.048 232 V CB -0.408 31.374 31.823 -0.069 0.000 0.666 232 V HN 0.248 nan 8.190 nan 0.000 0.456 233 L N -0.266 120.757 121.223 -0.333 0.000 2.313 233 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 233 L C 2.101 178.721 176.870 -0.417 0.000 1.119 233 L CA 1.125 55.693 54.840 -0.453 0.000 0.809 233 L CB -0.730 40.832 42.059 -0.828 0.000 0.933 233 L HN 0.396 nan 8.230 nan 0.000 0.449 234 N N -0.795 117.643 118.700 -0.437 0.000 2.289 234 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 234 N C 1.471 176.801 175.510 -0.299 0.000 1.016 234 N CA 0.839 53.677 53.050 -0.353 0.000 0.872 234 N CB 0.068 38.245 38.487 -0.517 0.000 0.973 234 N HN 0.363 nan 8.380 nan 0.000 0.433 235 H N -0.905 118.141 119.070 -0.040 0.000 2.622 235 H HA 0.123 4.679 4.556 -0.000 0.000 0.269 235 H C -0.198 175.118 175.328 -0.020 0.000 0.977 235 H CA 0.095 56.131 56.048 -0.020 0.000 1.179 235 H CB 0.087 29.839 29.762 -0.018 0.000 1.458 235 H HN 0.149 nan 8.280 nan 0.000 0.531 236 D N 2.491 122.915 120.400 0.040 0.000 2.343 236 D HA -0.048 4.592 4.640 -0.000 0.000 0.255 236 D C 0.595 176.908 176.300 0.023 0.000 1.187 236 D CA -0.070 53.942 54.000 0.019 0.000 0.875 236 D CB 1.136 41.922 40.800 -0.023 0.000 1.136 236 D HN 0.303 nan 8.370 nan 0.000 0.469 237 D N 3.082 123.501 120.400 0.032 0.000 2.363 237 D HA -0.100 4.540 4.640 -0.000 0.000 0.220 237 D C 1.104 177.417 176.300 0.022 0.000 0.994 237 D CA 0.374 54.393 54.000 0.031 0.000 0.890 237 D CB -0.059 40.761 40.800 0.033 0.000 0.906 237 D HN 0.345 nan 8.370 nan 0.000 0.530 238 R N -0.283 120.225 120.500 0.013 0.000 2.297 238 R HA 0.322 4.662 4.340 -0.000 0.000 0.197 238 R C 0.274 176.575 176.300 0.001 0.000 0.943 238 R CA 0.096 56.199 56.100 0.005 0.000 1.038 238 R CB 0.429 30.726 30.300 -0.004 0.000 0.957 238 R HN 0.220 nan 8.270 nan 0.000 0.484 239 I N 0.858 121.432 120.570 0.007 0.000 2.355 239 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 239 I C 0.080 176.225 176.117 0.045 0.000 0.999 239 I CA -0.344 60.966 61.300 0.017 0.000 1.163 239 I CB 1.910 39.911 38.000 0.001 0.000 1.316 239 I HN -0.113 nan 8.210 nan 0.000 0.454 240 D N 4.621 125.045 120.400 0.040 0.000 2.216 240 D HA 0.227 4.867 4.640 -0.000 0.000 0.208 240 D C 0.468 176.797 176.300 0.047 0.000 0.960 240 D CA 0.746 54.768 54.000 0.036 0.000 0.861 240 D CB 0.631 41.438 40.800 0.012 0.000 0.985 240 D HN 0.572 nan 8.370 nan 0.000 0.493 241 A N -0.350 122.505 122.820 0.058 0.000 2.594 241 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 241 A C -1.815 175.828 177.584 0.099 0.000 1.071 241 A CA -0.868 51.183 52.037 0.024 0.000 0.685 241 A CB 1.082 20.056 19.000 -0.042 0.000 1.285 241 A HN 0.121 nan 8.150 nan 0.000 0.405 242 Y N -1.213 119.060 120.300 -0.045 0.000 2.571 242 Y HA 0.845 5.394 4.550 -0.000 0.000 0.341 242 Y C -1.520 174.356 175.900 -0.040 0.000 1.076 242 Y CA -1.560 56.511 58.100 -0.048 0.000 1.029 242 Y CB 0.937 39.367 38.460 -0.050 0.000 1.308 242 Y HN 0.445 nan 8.280 nan 0.000 0.461 243 I N 2.874 123.499 120.570 0.091 0.000 2.436 243 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 243 I C -1.064 175.132 176.117 0.132 0.000 1.010 243 I CA -0.823 60.502 61.300 0.042 0.000 1.098 243 I CB 2.135 40.130 38.000 -0.008 0.000 1.266 243 I HN 0.559 nan 8.210 nan 0.000 0.434 244 V N 5.430 125.435 119.914 0.152 0.000 2.448 244 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 244 V C -0.361 175.781 176.094 0.079 0.000 1.025 244 V CA -0.614 61.756 62.300 0.117 0.000 0.859 244 V CB 1.733 33.638 31.823 0.137 0.000 0.988 244 V HN 0.750 nan 8.190 nan 0.000 0.431 245 E N 2.882 123.117 120.200 0.057 0.000 2.275 245 E HA 0.635 4.985 4.350 -0.000 0.000 0.270 245 E C -1.013 175.621 176.600 0.056 0.000 0.882 245 E CA -0.344 56.093 56.400 0.062 0.000 0.758 245 E CB 2.212 31.934 29.700 0.037 0.000 1.195 245 E HN 0.801 nan 8.360 nan 0.000 0.419 246 S N 2.797 118.536 115.700 0.066 0.000 2.536 246 S HA 0.644 5.113 4.470 -0.000 0.000 0.298 246 S C -0.815 173.806 174.600 0.034 0.000 1.083 246 S CA -0.838 57.389 58.200 0.046 0.000 0.995 246 S CB 1.630 64.854 63.200 0.040 0.000 1.058 246 S HN 0.554 nan 8.310 nan 0.000 0.488 247 E N 1.453 121.620 120.200 -0.055 0.000 2.290 247 E HA 0.389 4.739 4.350 -0.000 0.000 0.274 247 E C -1.429 174.930 176.600 -0.402 0.000 0.889 247 E CA -0.855 55.444 56.400 -0.168 0.000 0.760 247 E CB 1.079 30.657 29.700 -0.203 0.000 1.206 247 E HN 0.696 nan 8.360 nan 0.000 0.419 248 N N 2.481 121.011 118.700 -0.284 0.000 2.499 248 N HA 0.203 4.943 4.740 -0.000 0.000 0.281 248 N C -1.075 174.193 175.510 -0.404 0.000 1.098 248 N CA -0.527 52.364 53.050 -0.264 0.000 0.979 248 N CB 0.670 39.127 38.487 -0.051 0.000 1.121 248 N HN 0.344 nan 8.380 nan 0.000 0.466 249 F N 1.717 121.671 119.950 0.007 0.000 2.573 249 F HA 0.122 4.649 4.527 -0.000 0.000 0.349 249 F C 0.557 176.361 175.800 0.006 0.000 1.213 249 F CA -0.621 57.371 58.000 -0.013 0.000 1.300 249 F CB -0.300 38.669 39.000 -0.050 0.000 1.661 249 F HN 0.223 nan 8.300 nan 0.000 0.616 250 E N 0.611 120.867 120.200 0.093 0.000 3.379 250 E HA -0.148 4.202 4.350 -0.000 0.000 0.257 250 E C 1.118 177.768 176.600 0.084 0.000 0.882 250 E CA 0.273 56.720 56.400 0.078 0.000 0.962 250 E CB 0.491 30.156 29.700 -0.058 0.000 0.900 250 E HN 0.450 nan 8.360 nan 0.000 0.560 251 S N 2.258 118.046 115.700 0.145 0.000 2.423 251 S HA -0.099 4.370 4.470 -0.000 0.000 0.231 251 S C 1.588 176.164 174.600 -0.040 0.000 1.014 251 S CA 0.933 59.196 58.200 0.106 0.000 0.965 251 S CB -0.055 63.286 63.200 0.236 0.000 0.785 251 S HN 0.614 nan 8.310 nan 0.000 0.495 252 I N -2.946 117.506 120.570 -0.198 0.000 3.707 252 I HA 0.464 4.634 4.170 -0.000 0.000 0.330 252 I C 0.434 176.207 176.117 -0.573 0.000 1.572 252 I CA -0.241 60.815 61.300 -0.407 0.000 1.104 252 I CB 0.226 37.857 38.000 -0.615 0.000 1.240 252 I HN 0.047 nan 8.210 nan 0.000 0.475 253 H N 0.694 119.683 119.070 -0.135 0.000 3.678 253 H HA 0.175 4.731 4.556 -0.000 0.000 0.246 253 H C 0.616 175.868 175.328 -0.127 0.000 1.016 253 H CA 0.479 56.420 56.048 -0.178 0.000 1.104 253 H CB 0.609 30.109 29.762 -0.438 0.000 1.449 253 H HN 0.451 nan 8.280 nan 0.000 0.606 254 N N 0.582 119.281 118.700 -0.002 0.000 2.909 254 N HA -0.199 4.541 4.740 -0.000 0.000 0.242 254 N C -0.124 175.452 175.510 0.110 0.000 0.975 254 N CA 1.583 54.665 53.050 0.054 0.000 0.921 254 N CB -1.263 37.272 38.487 0.080 0.000 1.112 254 N HN 0.713 nan 8.380 nan 0.000 0.581 255 H N -3.738 115.407 119.070 0.125 0.000 2.995 255 H HA 0.865 5.421 4.556 -0.000 0.000 0.305 255 H C -0.652 174.744 175.328 0.113 0.000 1.510 255 H CA -0.476 55.631 56.048 0.098 0.000 1.376 255 H CB 0.853 30.648 29.762 0.055 0.000 1.918 255 H HN -0.053 nan 8.280 nan 0.000 0.709 256 S N -0.571 115.307 115.700 0.296 0.000 2.532 256 S HA 0.715 5.185 4.470 -0.000 0.000 0.299 256 S C -0.882 173.858 174.600 0.233 0.000 1.105 256 S CA -0.419 57.883 58.200 0.170 0.000 1.018 256 S CB 1.217 64.479 63.200 0.103 0.000 1.021 256 S HN 0.914 nan 8.310 nan 0.000 0.483 257 A N 2.809 125.713 122.820 0.139 0.000 2.312 257 A HA 0.874 5.194 4.320 -0.000 0.000 0.328 257 A C -1.030 176.609 177.584 0.091 0.000 1.158 257 A CA -0.578 51.512 52.037 0.088 0.000 0.821 257 A CB 0.426 19.458 19.000 0.053 0.000 1.170 257 A HN 0.923 nan 8.150 nan 0.000 0.490 258 Y N -1.241 119.035 120.300 -0.040 0.000 2.562 258 Y HA 0.812 5.362 4.550 -0.000 0.000 0.345 258 Y C -0.376 175.502 175.900 -0.035 0.000 1.045 258 Y CA -0.974 57.095 58.100 -0.052 0.000 1.028 258 Y CB 1.122 39.548 38.460 -0.058 0.000 1.297 258 Y HN 0.944 nan 8.280 nan 0.000 0.463 259 A N 3.224 126.090 122.820 0.077 0.000 2.423 259 A HA 0.892 5.212 4.320 -0.000 0.000 0.304 259 A C -2.033 175.630 177.584 0.131 0.000 1.104 259 A CA -0.970 51.080 52.037 0.021 0.000 0.757 259 A CB 1.897 20.893 19.000 -0.006 0.000 1.313 259 A HN 1.129 nan 8.150 nan 0.000 0.423 260 L N 1.122 122.402 121.223 0.095 0.000 2.513 260 L HA 0.769 5.109 4.340 -0.000 0.000 0.261 260 L C -1.831 175.071 176.870 0.054 0.000 0.945 260 L CA -0.411 54.489 54.840 0.101 0.000 0.848 260 L CB 1.666 43.813 42.059 0.146 0.000 1.334 260 L HN 0.710 nan 8.230 nan 0.000 0.407 261 I N 3.379 123.981 120.570 0.054 0.000 2.730 261 I HA 0.546 4.716 4.170 -0.000 0.000 0.298 261 I C -1.074 175.027 176.117 -0.027 0.000 1.089 261 I CA -0.408 60.911 61.300 0.032 0.000 1.041 261 I CB 2.229 40.281 38.000 0.086 0.000 1.235 261 I HN 0.599 nan 8.210 nan 0.000 0.423 262 E N 6.197 126.313 120.200 -0.140 0.000 2.304 262 E HA 0.522 4.872 4.350 -0.000 0.000 0.277 262 E C -1.639 174.717 176.600 -0.406 0.000 0.898 262 E CA -0.762 55.458 56.400 -0.300 0.000 0.764 262 E CB 2.637 32.237 29.700 -0.168 0.000 1.216 262 E HN 0.546 nan 8.360 nan 0.000 0.419 263 R N 2.789 122.866 120.500 -0.706 0.000 2.668 263 R HA 0.287 4.626 4.340 -0.000 0.000 0.272 263 R C -1.870 174.202 176.300 -0.381 0.000 1.019 263 R CA -0.610 55.194 56.100 -0.494 0.000 0.894 263 R CB 1.820 31.852 30.300 -0.446 0.000 1.228 263 R HN 0.594 nan 8.270 nan 0.000 0.460 264 D N 1.799 122.090 120.400 -0.181 0.000 2.350 264 D HA 0.409 5.049 4.640 -0.000 0.000 0.245 264 D C -0.963 175.312 176.300 -0.041 0.000 1.036 264 D CA -0.303 53.640 54.000 -0.096 0.000 0.848 264 D CB 1.751 42.509 40.800 -0.070 0.000 1.307 264 D HN 0.370 nan 8.370 nan 0.000 0.469 265 K N 0.000 120.397 120.400 -0.006 0.000 2.780 265 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 265 K CA 0.000 56.297 56.287 0.016 0.000 0.838 265 K CB 0.000 32.526 32.500 0.044 0.000 1.064 265 K HN 0.000 nan 8.250 nan 0.000 0.543