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 1r1z_1_C DATA FIRST_RESID 25 DATA SEQUENCE HHHHSSGLVP RGSHMAGTQA XXXXXXHRRF EYKYSFKGPH LVQSDGTVPF DATA SEQUENCE WAHAGNAIPS ADQIRIAPSL KSQRGSVWTK TKAAFENWEV EVTFRVTGRG DATA SEQUENCE RIGADGLAIW YTENQGLDGP VFGSADMWNG VGIFFDSFDN DGKKNNPAIV DATA SEQUENCE VVGNNGQINY DHQNDGATQA LAScQRDFRN KPYPVRAKIT YYQKTLTVMI DATA SEQUENCE NNGFTPDKND YEFcAKVENM VIPTQGHFGI SAATGGLADD HDVLSFLTFQ DATA SEQUENCE LTE 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 25 H HA 0.000 nan 4.556 nan 0.000 0.296 25 H C 0.000 175.456 175.328 0.213 0.000 0.993 25 H CA 0.000 56.102 56.048 0.090 0.000 1.023 25 H CB 0.000 29.814 29.762 0.087 0.000 1.292 26 H N 2.293 121.403 119.070 0.067 0.000 4.624 26 H HA -0.148 4.408 4.556 0.000 0.000 0.308 26 H C -1.764 173.581 175.328 0.027 0.000 0.677 26 H CA -0.123 55.944 56.048 0.033 0.000 0.838 26 H CB -1.078 28.709 29.762 0.042 0.000 1.079 26 H HN 0.733 nan 8.280 nan 0.000 0.326 27 H N 3.688 122.632 119.070 -0.210 0.000 2.790 27 H HA 0.057 4.613 4.556 0.000 0.000 0.358 27 H C 0.803 175.958 175.328 -0.288 0.000 1.103 27 H CA 0.425 56.370 56.048 -0.172 0.000 1.426 27 H CB 0.489 30.230 29.762 -0.035 0.000 1.424 27 H HN 0.501 nan 8.280 nan 0.000 0.599 28 H N 1.671 120.732 119.070 -0.016 0.000 2.886 28 H HA -0.021 4.536 4.556 0.000 0.000 0.329 28 H C 0.411 175.743 175.328 0.006 0.000 1.044 28 H CA 0.569 56.590 56.048 -0.044 0.000 1.456 28 H CB 1.012 30.776 29.762 0.003 0.000 1.464 28 H HN 0.529 nan 8.280 nan 0.000 0.573 29 S N 1.680 117.555 115.700 0.291 0.000 2.613 29 S HA -0.039 4.431 4.470 0.000 0.000 0.235 29 S C 1.013 175.735 174.600 0.204 0.000 1.073 29 S CA -0.084 58.229 58.200 0.188 0.000 0.899 29 S CB 0.401 63.681 63.200 0.134 0.000 0.818 29 S HN 0.552 nan 8.310 nan 0.000 0.484 30 S N 1.907 117.803 115.700 0.327 0.000 4.183 30 S HA 0.541 5.011 4.470 0.000 0.000 0.195 30 S C -0.048 174.655 174.600 0.172 0.000 1.421 30 S CA -0.178 58.158 58.200 0.227 0.000 0.920 30 S CB -0.794 62.554 63.200 0.247 0.000 1.525 30 S HN 0.498 nan 8.310 nan 0.000 0.447 31 G N 2.622 111.470 108.800 0.080 0.000 2.766 31 G HA2 0.497 4.457 3.960 0.000 0.000 0.297 31 G HA3 0.497 4.457 3.960 0.000 0.000 0.297 31 G C -0.733 174.157 174.900 -0.015 0.000 1.431 31 G CA -1.006 44.070 45.100 -0.039 0.000 1.042 31 G HN 0.610 nan 8.290 nan 0.000 0.542 32 L N 0.940 122.173 121.223 0.016 0.000 2.475 32 L HA 0.558 4.898 4.340 0.000 0.000 0.253 32 L C 1.699 178.566 176.870 -0.005 0.000 1.198 32 L CA -0.995 53.861 54.840 0.027 0.000 0.814 32 L CB 0.310 42.405 42.059 0.061 0.000 1.134 32 L HN 0.384 nan 8.230 nan 0.000 0.478 33 V N -3.257 116.662 119.914 0.008 0.000 2.358 33 V HA -0.043 4.077 4.120 0.000 0.000 0.246 33 V C -0.420 175.684 176.094 0.017 0.000 1.047 33 V CA 0.960 63.262 62.300 0.004 0.000 1.035 33 V CB -2.388 29.439 31.823 0.006 0.000 0.658 33 V HN 0.784 nan 8.190 nan 0.000 0.452 34 P HA -0.105 nan 4.420 nan 0.000 0.215 34 P C 1.867 179.230 177.300 0.106 0.000 1.153 34 P CA 1.429 64.562 63.100 0.055 0.000 0.853 34 P CB -0.150 31.578 31.700 0.047 0.000 0.788 35 R N -0.837 119.720 120.500 0.095 0.000 2.115 35 R HA 0.027 4.368 4.340 0.000 0.000 0.226 35 R C 2.434 178.725 176.300 -0.016 0.000 1.100 35 R CA 1.405 57.565 56.100 0.100 0.000 0.980 35 R CB -1.329 29.017 30.300 0.076 0.000 0.875 35 R HN 0.239 nan 8.270 nan 0.000 0.445 36 G N 0.250 109.016 108.800 -0.057 0.000 2.491 36 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 36 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 36 G C 1.505 176.408 174.900 0.004 0.000 1.180 36 G CA 1.116 46.184 45.100 -0.055 0.000 0.774 36 G HN 0.315 nan 8.290 nan 0.000 0.562 37 S N -0.342 115.381 115.700 0.038 0.000 2.353 37 S HA -0.230 4.240 4.470 0.000 0.000 0.222 37 S C 2.226 176.897 174.600 0.118 0.000 1.035 37 S CA 1.716 59.952 58.200 0.059 0.000 1.025 37 S CB -0.563 62.669 63.200 0.053 0.000 0.902 37 S HN 0.590 nan 8.310 nan 0.000 0.440 38 H N 1.242 120.330 119.070 0.028 0.000 2.357 38 H HA -0.029 4.527 4.556 0.000 0.000 0.296 38 H C 1.245 176.599 175.328 0.043 0.000 1.108 38 H CA 1.951 58.032 56.048 0.056 0.000 1.273 38 H CB -0.319 29.499 29.762 0.093 0.000 1.367 38 H HN 0.357 nan 8.280 nan 0.000 0.498 39 M N -0.132 119.504 119.600 0.060 0.000 2.637 39 M HA 0.268 4.749 4.480 0.000 0.000 0.286 39 M C 1.887 178.134 176.300 -0.089 0.000 1.246 39 M CA 0.378 55.634 55.300 -0.074 0.000 0.978 39 M CB -0.074 32.480 32.600 -0.076 0.000 1.417 39 M HN 0.302 nan 8.290 nan 0.000 0.487 40 A N 0.951 123.763 122.820 -0.012 0.000 1.865 40 A HA -0.048 4.272 4.320 0.000 0.000 0.217 40 A C 2.213 179.777 177.584 -0.032 0.000 1.191 40 A CA 2.202 54.231 52.037 -0.013 0.000 0.623 40 A CB -1.192 17.814 19.000 0.011 0.000 0.826 40 A HN 0.556 nan 8.150 nan 0.000 0.444 41 G N -1.599 107.181 108.800 -0.033 0.000 2.498 41 G HA2 -0.034 3.926 3.960 0.000 0.000 0.219 41 G HA3 -0.034 3.926 3.960 0.000 0.000 0.219 41 G C 1.333 176.196 174.900 -0.062 0.000 1.119 41 G CA 1.613 46.693 45.100 -0.034 0.000 0.766 41 G HN 0.503 nan 8.290 nan 0.000 0.552 42 T N 0.100 114.554 114.554 -0.167 0.000 3.031 42 T HA 0.024 4.375 4.350 0.000 0.000 0.254 42 T C 2.322 176.902 174.700 -0.200 0.000 1.060 42 T CA 0.525 62.441 62.100 -0.307 0.000 1.135 42 T CB 0.064 68.390 68.868 -0.904 0.000 0.896 42 T HN 0.212 nan 8.240 nan 0.000 0.472 43 Q N 1.158 120.887 119.800 -0.119 0.000 2.137 43 Q HA 0.258 4.598 4.340 0.000 0.000 0.198 43 Q C 1.530 177.617 176.000 0.144 0.000 0.960 43 Q CA 0.537 56.404 55.803 0.107 0.000 0.847 43 Q CB -0.244 28.581 28.738 0.145 0.000 0.915 43 Q HN 0.539 nan 8.270 nan 0.000 0.448 52 R N 1.958 122.469 120.500 0.018 0.000 2.343 52 R HA 0.384 4.724 4.340 0.000 0.000 0.320 52 R C -0.455 175.919 176.300 0.123 0.000 0.956 52 R CA -0.598 55.507 56.100 0.008 0.000 0.836 52 R CB 2.584 32.841 30.300 -0.071 0.000 1.151 52 R HN 0.097 nan 8.270 nan 0.000 0.450 53 R N 4.036 124.612 120.500 0.128 0.000 2.393 53 R HA 0.183 4.523 4.340 0.000 0.000 0.315 53 R C -0.907 175.505 176.300 0.186 0.000 0.952 53 R CA -0.626 55.533 56.100 0.097 0.000 0.842 53 R CB 0.796 31.078 30.300 -0.030 0.000 1.163 53 R HN 0.418 nan 8.270 nan 0.000 0.450 54 F N 3.808 123.803 119.950 0.076 0.000 2.578 54 F HA 0.055 4.582 4.527 0.000 0.000 0.376 54 F C 0.023 175.764 175.800 -0.099 0.000 1.085 54 F CA 0.164 58.059 58.000 -0.174 0.000 1.260 54 F CB 0.728 39.662 39.000 -0.111 0.000 1.095 54 F HN 0.450 nan 8.300 nan 0.000 0.573 55 E N 7.598 127.315 120.200 -0.805 0.000 2.373 55 E HA -0.048 4.302 4.350 0.000 0.000 0.233 55 E C 0.715 176.859 176.600 -0.760 0.000 1.035 55 E CA -0.222 55.900 56.400 -0.462 0.000 0.930 55 E CB 0.002 29.651 29.700 -0.084 0.000 1.278 55 E HN 0.938 nan 8.360 nan 0.000 0.452 56 Y N 3.110 122.711 120.300 -1.164 0.000 2.132 56 Y HA -0.331 4.219 4.550 0.000 0.000 0.280 56 Y C 1.593 177.184 175.900 -0.516 0.000 1.193 56 Y CA 1.593 59.170 58.100 -0.872 0.000 1.157 56 Y CB 0.400 38.453 38.460 -0.677 0.000 0.966 56 Y HN 0.080 nan 8.280 nan 0.000 0.511 57 K N -0.267 119.674 120.400 -0.766 0.000 2.504 57 K HA -0.089 4.231 4.320 0.000 0.000 0.195 57 K C -0.419 175.625 176.600 -0.927 0.000 1.036 57 K CA 0.860 56.439 56.287 -1.179 0.000 0.984 57 K CB -0.208 31.672 32.500 -1.034 0.000 0.788 57 K HN 0.521 nan 8.250 nan 0.000 0.488 58 Y N -0.367 119.839 120.300 -0.157 0.000 2.672 58 Y HA 0.270 4.820 4.550 0.000 0.000 0.272 58 Y C 0.054 176.151 175.900 0.329 0.000 1.055 58 Y CA -0.464 57.638 58.100 0.003 0.000 1.151 58 Y CB 0.939 39.418 38.460 0.031 0.000 1.190 58 Y HN -0.244 nan 8.280 nan 0.000 0.574 59 S N 0.787 116.818 115.700 0.551 0.000 2.588 59 S HA 0.794 5.264 4.470 0.000 0.000 0.275 59 S C -1.285 173.580 174.600 0.442 0.000 1.130 59 S CA -0.710 57.753 58.200 0.438 0.000 0.855 59 S CB 2.011 65.351 63.200 0.234 0.000 1.116 59 S HN 0.248 nan 8.310 nan 0.000 0.472 60 F N 0.145 120.172 119.950 0.129 0.000 2.654 60 F HA 0.874 5.401 4.527 0.000 0.000 0.308 60 F C -1.075 174.746 175.800 0.035 0.000 1.108 60 F CA -0.993 57.001 58.000 -0.012 0.000 0.957 60 F CB 1.138 39.947 39.000 -0.318 0.000 1.309 60 F HN 0.662 nan 8.300 nan 0.000 0.446 61 K N 1.028 121.619 120.400 0.319 0.000 2.642 61 K HA 0.740 5.061 4.320 0.000 0.000 0.290 61 K C -1.081 175.699 176.600 0.299 0.000 1.006 61 K CA -0.871 55.572 56.287 0.260 0.000 0.869 61 K CB 1.572 34.167 32.500 0.158 0.000 1.499 61 K HN 1.169 nan 8.250 nan 0.000 0.403 62 G N 0.756 109.680 108.800 0.207 0.000 2.547 62 G HA2 0.562 4.523 3.960 0.000 0.000 0.291 62 G HA3 0.562 4.523 3.960 0.000 0.000 0.291 62 G C -2.316 172.658 174.900 0.123 0.000 1.211 62 G CA -1.348 43.831 45.100 0.131 0.000 0.950 62 G HN 0.540 nan 8.290 nan 0.000 0.504 63 P HA 0.157 nan 4.420 nan 0.000 0.276 63 P C -0.549 176.673 177.300 -0.131 0.000 1.261 63 P CA -0.168 62.831 63.100 -0.168 0.000 0.800 63 P CB 0.400 31.915 31.700 -0.308 0.000 1.066 64 H N -1.364 117.685 119.070 -0.034 0.000 2.770 64 H HA -0.133 4.423 4.556 0.000 0.000 0.309 64 H C 1.157 176.514 175.328 0.048 0.000 1.206 64 H CA 0.404 56.442 56.048 -0.015 0.000 1.147 64 H CB -1.943 27.791 29.762 -0.047 0.000 1.422 64 H HN 0.387 nan 8.280 nan 0.000 0.420 65 L N -0.663 120.628 121.223 0.113 0.000 2.129 65 L HA -0.066 4.274 4.340 0.000 0.000 0.212 65 L C 1.021 177.917 176.870 0.044 0.000 1.087 65 L CA 1.388 56.296 54.840 0.113 0.000 0.757 65 L CB 0.263 42.352 42.059 0.051 0.000 0.896 65 L HN 0.203 nan 8.230 nan 0.000 0.434 66 V N -0.384 119.541 119.914 0.019 0.000 2.769 66 V HA 0.248 4.368 4.120 0.000 0.000 0.312 66 V C -0.132 175.967 176.094 0.008 0.000 1.058 66 V CA -0.795 61.490 62.300 -0.026 0.000 0.952 66 V CB 1.958 33.743 31.823 -0.063 0.000 1.019 66 V HN 0.203 nan 8.190 nan 0.000 0.445 67 Q N 1.163 120.953 119.800 -0.017 0.000 2.317 67 Q HA 0.205 4.546 4.340 0.000 0.000 0.229 67 Q C 1.337 177.335 176.000 -0.004 0.000 0.984 67 Q CA 0.366 56.163 55.803 -0.011 0.000 0.911 67 Q CB 1.145 29.863 28.738 -0.033 0.000 1.217 67 Q HN 0.978 nan 8.270 nan 0.000 0.501 68 S N 0.120 115.818 115.700 -0.002 0.000 2.465 68 S HA -0.165 4.305 4.470 0.000 0.000 0.241 68 S C 0.896 175.495 174.600 -0.001 0.000 1.000 68 S CA 1.670 59.870 58.200 0.000 0.000 0.964 68 S CB -0.113 63.085 63.200 -0.003 0.000 0.763 68 S HN 0.776 nan 8.310 nan 0.000 0.512 69 D N -0.209 120.190 120.400 -0.003 0.000 2.363 69 D HA 0.252 4.893 4.640 0.000 0.000 0.214 69 D C 1.359 177.664 176.300 0.008 0.000 1.093 69 D CA 0.531 54.532 54.000 0.002 0.000 0.837 69 D CB -0.338 40.463 40.800 0.001 0.000 0.948 69 D HN 0.568 nan 8.370 nan 0.000 0.507 70 G N 0.388 109.188 108.800 0.000 0.000 2.175 70 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 70 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 70 G C 0.470 175.372 174.900 0.003 0.000 0.982 70 G CA 0.490 45.588 45.100 -0.004 0.000 0.641 70 G HN 0.792 nan 8.290 nan 0.000 0.527 71 T N -1.552 113.012 114.554 0.015 0.000 2.934 71 T HA 0.681 5.032 4.350 0.000 0.000 0.283 71 T C 0.150 174.830 174.700 -0.033 0.000 1.005 71 T CA -0.292 61.832 62.100 0.039 0.000 1.041 71 T CB 2.516 71.412 68.868 0.047 0.000 1.042 71 T HN 0.792 nan 8.240 nan 0.000 0.505 72 V N 3.956 123.850 119.914 -0.033 0.000 2.408 72 V HA 0.313 4.433 4.120 0.000 0.000 0.267 72 V C -2.132 173.915 176.094 -0.078 0.000 1.047 72 V CA -1.894 60.345 62.300 -0.102 0.000 0.937 72 V CB 0.430 32.116 31.823 -0.227 0.000 0.999 72 V HN 0.818 nan 8.190 nan 0.000 0.472 73 P HA 0.136 nan 4.420 nan 0.000 0.262 73 P C 0.016 176.994 177.300 -0.537 0.000 1.182 73 P CA 0.298 63.017 63.100 -0.636 0.000 0.761 73 P CB -0.032 31.052 31.700 -1.026 0.000 0.795 74 F N -1.130 118.857 119.950 0.061 0.000 2.748 74 F HA -0.187 4.341 4.527 0.000 0.000 0.370 74 F C -0.206 175.564 175.800 -0.050 0.000 0.620 74 F CA 0.507 58.482 58.000 -0.042 0.000 1.233 74 F CB -2.851 36.042 39.000 -0.178 0.000 1.708 74 F HN 0.303 nan 8.300 nan 0.000 0.298 75 W N 0.398 121.726 121.300 0.047 0.000 2.915 75 W HA 0.809 5.469 4.660 0.000 0.000 0.337 75 W C -0.210 176.333 176.519 0.040 0.000 1.102 75 W CA -1.116 56.264 57.345 0.058 0.000 1.224 75 W CB 1.611 31.080 29.460 0.015 0.000 1.416 75 W HN 0.174 nan 8.180 nan 0.000 0.503 76 A N 2.064 125.049 122.820 0.276 0.000 2.312 76 A HA 0.791 5.112 4.320 0.000 0.000 0.326 76 A C -1.054 176.665 177.584 0.225 0.000 1.172 76 A CA -0.505 51.625 52.037 0.154 0.000 0.821 76 A CB 0.220 19.256 19.000 0.059 0.000 1.166 76 A HN 0.771 nan 8.150 nan 0.000 0.493 77 H N -0.584 118.545 119.070 0.098 0.000 2.621 77 H HA 0.895 5.452 4.556 0.000 0.000 0.360 77 H C -0.399 174.970 175.328 0.067 0.000 1.163 77 H CA -0.423 55.673 56.048 0.081 0.000 1.194 77 H CB 1.708 31.472 29.762 0.004 0.000 1.649 77 H HN 0.843 nan 8.280 nan 0.000 0.532 78 A N 1.039 123.945 122.820 0.143 0.000 2.593 78 A HA 0.784 5.104 4.320 0.000 0.000 0.290 78 A C 0.713 178.354 177.584 0.094 0.000 1.126 78 A CA -0.361 51.715 52.037 0.065 0.000 0.695 78 A CB 0.754 19.779 19.000 0.042 0.000 1.290 78 A HN 1.698 nan 8.150 nan 0.000 0.414 79 G N 0.718 109.549 108.800 0.051 0.000 2.556 79 G HA2 -0.324 3.636 3.960 0.000 0.000 0.283 79 G HA3 -0.324 3.636 3.960 0.000 0.000 0.283 79 G C 0.338 175.271 174.900 0.054 0.000 1.177 79 G CA 0.912 46.038 45.100 0.043 0.000 0.978 79 G HN 1.250 nan 8.290 nan 0.000 0.554 80 N N 1.919 120.647 118.700 0.046 0.000 2.383 80 N HA 0.491 5.231 4.740 0.000 0.000 0.192 80 N C 0.757 176.293 175.510 0.045 0.000 1.141 80 N CA 0.464 53.539 53.050 0.041 0.000 0.851 80 N CB 0.429 38.933 38.487 0.028 0.000 0.976 80 N HN 0.898 nan 8.380 nan 0.000 0.465 81 A N 1.115 123.974 122.820 0.065 0.000 2.488 81 A HA 0.289 4.609 4.320 0.000 0.000 0.249 81 A C -0.084 177.492 177.584 -0.013 0.000 1.083 81 A CA 0.196 52.255 52.037 0.037 0.000 0.768 81 A CB -0.042 18.996 19.000 0.064 0.000 1.017 81 A HN 0.237 nan 8.150 nan 0.000 0.496 82 I N 5.103 125.623 120.570 -0.083 0.000 2.439 82 I HA 0.304 4.474 4.170 0.000 0.000 0.283 82 I C -2.430 173.563 176.117 -0.207 0.000 1.023 82 I CA -2.049 59.161 61.300 -0.149 0.000 1.100 82 I CB 2.379 40.337 38.000 -0.069 0.000 1.238 82 I HN 0.453 nan 8.210 nan 0.000 0.445 83 P HA 0.328 nan 4.420 nan 0.000 0.282 83 P C -0.670 176.518 177.300 -0.186 0.000 1.249 83 P CA -0.173 62.749 63.100 -0.296 0.000 0.806 83 P CB 1.705 33.151 31.700 -0.423 0.000 0.984 84 S N 0.593 116.213 115.700 -0.134 0.000 2.903 84 S HA 0.661 5.131 4.470 0.000 0.000 0.314 84 S C 1.218 175.779 174.600 -0.066 0.000 1.177 84 S CA -0.137 58.012 58.200 -0.085 0.000 0.859 84 S CB 0.554 63.717 63.200 -0.062 0.000 1.265 84 S HN 0.308 nan 8.310 nan 0.000 0.584 85 A N 0.479 123.270 122.820 -0.048 0.000 1.972 85 A HA -0.018 4.302 4.320 0.000 0.000 0.219 85 A C 1.371 178.920 177.584 -0.058 0.000 1.169 85 A CA 1.932 53.940 52.037 -0.048 0.000 0.635 85 A CB -0.919 18.040 19.000 -0.068 0.000 0.810 85 A HN 0.774 nan 8.150 nan 0.000 0.446 86 D N -1.588 118.783 120.400 -0.049 0.000 2.423 86 D HA 0.101 4.741 4.640 0.000 0.000 0.212 86 D C 0.841 177.142 176.300 0.001 0.000 1.060 86 D CA 0.756 54.737 54.000 -0.033 0.000 0.872 86 D CB 0.296 41.072 40.800 -0.039 0.000 1.012 86 D HN 0.830 nan 8.370 nan 0.000 0.503 87 Q N -0.364 119.429 119.800 -0.011 0.000 2.804 87 Q HA 0.407 4.747 4.340 0.000 0.000 0.302 87 Q C -1.642 174.325 176.000 -0.055 0.000 0.885 87 Q CA -0.729 55.076 55.803 0.005 0.000 0.759 87 Q CB 1.100 29.849 28.738 0.019 0.000 1.465 87 Q HN -0.113 nan 8.270 nan 0.000 0.432 88 I N 1.337 121.870 120.570 -0.061 0.000 2.355 88 I HA 0.419 4.589 4.170 0.000 0.000 0.288 88 I C -0.230 175.861 176.117 -0.043 0.000 0.999 88 I CA -0.655 60.572 61.300 -0.123 0.000 1.163 88 I CB 1.581 39.437 38.000 -0.241 0.000 1.316 88 I HN 0.537 nan 8.210 nan 0.000 0.454 89 R N 6.461 126.938 120.500 -0.039 0.000 2.325 89 R HA 0.246 4.586 4.340 0.000 0.000 0.323 89 R C 0.902 177.209 176.300 0.011 0.000 1.177 89 R CA -0.248 55.857 56.100 0.008 0.000 1.018 89 R CB 0.293 30.598 30.300 0.008 0.000 1.070 89 R HN 0.635 nan 8.270 nan 0.000 0.495 90 I N 2.112 122.703 120.570 0.036 0.000 2.202 90 I HA -0.075 4.095 4.170 0.000 0.000 0.242 90 I C 0.863 177.002 176.117 0.038 0.000 1.091 90 I CA 1.043 62.361 61.300 0.031 0.000 1.368 90 I CB -0.854 37.166 38.000 0.033 0.000 1.058 90 I HN 0.552 nan 8.210 nan 0.000 0.410 91 A N 2.718 125.580 122.820 0.070 0.000 2.411 91 A HA 0.631 4.951 4.320 0.000 0.000 0.285 91 A C -2.581 175.094 177.584 0.152 0.000 1.129 91 A CA -1.121 50.957 52.037 0.069 0.000 0.736 91 A CB 1.046 20.026 19.000 -0.034 0.000 1.186 91 A HN -0.060 nan 8.150 nan 0.000 0.445 92 P HA 0.166 nan 4.420 nan 0.000 0.276 92 P C 0.523 177.886 177.300 0.106 0.000 1.261 92 P CA -0.237 62.919 63.100 0.093 0.000 0.800 92 P CB 0.826 32.558 31.700 0.053 0.000 1.066 93 S N -0.420 115.330 115.700 0.083 0.000 3.033 93 S HA 0.175 4.645 4.470 0.000 0.000 0.258 93 S C 0.509 175.142 174.600 0.054 0.000 1.207 93 S CA -0.314 57.932 58.200 0.076 0.000 1.248 93 S CB -1.526 61.706 63.200 0.052 0.000 0.932 93 S HN 0.241 nan 8.310 nan 0.000 0.472 94 L N 0.676 121.930 121.223 0.052 0.000 2.358 94 L HA 0.485 4.825 4.340 0.000 0.000 0.268 94 L C 0.465 177.354 176.870 0.033 0.000 1.032 94 L CA -1.131 53.730 54.840 0.034 0.000 0.805 94 L CB 1.021 43.095 42.059 0.026 0.000 1.253 94 L HN 0.138 nan 8.230 nan 0.000 0.452 95 K N 0.179 120.590 120.400 0.018 0.000 2.237 95 K HA 0.153 4.473 4.320 0.000 0.000 0.270 95 K C 0.496 177.096 176.600 -0.001 0.000 1.015 95 K CA 0.236 56.527 56.287 0.007 0.000 0.949 95 K CB 0.695 33.193 32.500 -0.002 0.000 0.976 95 K HN 0.736 nan 8.250 nan 0.000 0.472 96 S N 0.916 116.607 115.700 -0.013 0.000 3.477 96 S HA -0.193 4.277 4.470 0.000 0.000 0.371 96 S C -0.204 174.386 174.600 -0.018 0.000 0.965 96 S CA 0.603 58.788 58.200 -0.026 0.000 1.239 96 S CB -1.408 61.772 63.200 -0.032 0.000 0.918 96 S HN 0.551 nan 8.310 nan 0.000 0.498 97 Q N 0.729 120.524 119.800 -0.009 0.000 2.214 97 Q HA 0.634 4.974 4.340 0.000 0.000 0.251 97 Q C 0.432 176.422 176.000 -0.016 0.000 0.936 97 Q CA -0.316 55.486 55.803 -0.003 0.000 0.894 97 Q CB 1.211 29.959 28.738 0.016 0.000 1.252 97 Q HN 0.680 nan 8.270 nan 0.000 0.448 98 R N -0.336 120.160 120.500 -0.006 0.000 2.621 98 R HA 0.770 5.111 4.340 0.000 0.000 0.284 98 R C -0.605 175.709 176.300 0.023 0.000 0.998 98 R CA -0.601 55.499 56.100 0.000 0.000 0.895 98 R CB 2.210 32.509 30.300 -0.001 0.000 1.195 98 R HN 0.779 nan 8.270 nan 0.000 0.450 99 G N 0.249 109.072 108.800 0.038 0.000 2.690 99 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 99 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 99 G C -1.299 173.663 174.900 0.103 0.000 1.399 99 G CA -0.513 44.626 45.100 0.066 0.000 0.890 99 G HN 0.569 nan 8.290 nan 0.000 0.485 100 S N -1.493 114.293 115.700 0.142 0.000 2.588 100 S HA 0.805 5.275 4.470 0.000 0.000 0.269 100 S C -1.491 173.222 174.600 0.189 0.000 1.157 100 S CA -0.764 57.545 58.200 0.182 0.000 0.824 100 S CB 1.948 65.371 63.200 0.371 0.000 1.126 100 S HN 1.274 nan 8.310 nan 0.000 0.464 101 V N 0.935 120.890 119.914 0.068 0.000 2.623 101 V HA 0.668 4.788 4.120 0.000 0.000 0.304 101 V C -1.642 174.500 176.094 0.080 0.000 1.054 101 V CA -0.416 61.979 62.300 0.158 0.000 0.882 101 V CB 1.272 33.116 31.823 0.035 0.000 1.002 101 V HN 0.977 nan 8.190 nan 0.000 0.424 102 W N 1.349 122.868 121.300 0.365 0.000 3.032 102 W HA 0.612 5.272 4.660 0.000 0.000 0.335 102 W C 0.446 176.907 176.519 -0.097 0.000 1.154 102 W CA -0.707 56.731 57.345 0.155 0.000 1.204 102 W CB 1.883 31.311 29.460 -0.053 0.000 1.416 102 W HN 0.670 nan 8.180 nan 0.000 0.521 103 T N -0.798 113.550 114.554 -0.343 0.000 2.940 103 T HA 0.108 4.458 4.350 0.000 0.000 0.309 103 T C 0.822 175.499 174.700 -0.039 0.000 1.056 103 T CA -0.186 61.549 62.100 -0.607 0.000 1.137 103 T CB 1.140 69.714 68.868 -0.489 0.000 0.976 103 T HN 0.540 nan 8.240 nan 0.000 0.547 104 K N 0.998 121.341 120.400 -0.094 0.000 2.211 104 K HA 0.007 4.327 4.320 0.000 0.000 0.203 104 K C 1.344 177.995 176.600 0.085 0.000 1.050 104 K CA 1.175 57.474 56.287 0.020 0.000 0.945 104 K CB -0.083 32.418 32.500 0.002 0.000 0.732 104 K HN 0.913 nan 8.250 nan 0.000 0.451 105 T N -1.743 112.813 114.554 0.004 0.000 2.907 105 T HA 0.358 4.708 4.350 0.000 0.000 0.290 105 T C -0.598 173.947 174.700 -0.258 0.000 1.066 105 T CA -1.139 60.923 62.100 -0.063 0.000 1.012 105 T CB 2.126 70.956 68.868 -0.064 0.000 1.184 105 T HN -0.183 nan 8.240 nan 0.000 0.522 106 K N 0.540 120.667 120.400 -0.455 0.000 2.185 106 K HA 0.638 4.958 4.320 0.000 0.000 0.271 106 K C -0.101 176.296 176.600 -0.339 0.000 1.013 106 K CA -0.710 55.236 56.287 -0.569 0.000 0.943 106 K CB 1.149 33.341 32.500 -0.514 0.000 0.998 106 K HN 0.805 nan 8.250 nan 0.000 0.468 107 A N 1.046 123.522 122.820 -0.572 0.000 2.306 107 A HA 0.602 4.922 4.320 0.000 0.000 0.314 107 A C -0.513 176.615 177.584 -0.760 0.000 1.164 107 A CA -0.607 50.819 52.037 -1.017 0.000 0.822 107 A CB 1.026 19.175 19.000 -1.418 0.000 1.130 107 A HN 0.721 nan 8.150 nan 0.000 0.496 108 A N 2.255 124.586 122.820 -0.814 0.000 2.938 108 A HA 0.645 4.965 4.320 0.000 0.000 0.344 108 A C -1.139 176.350 177.584 -0.159 0.000 1.142 108 A CA -0.305 51.523 52.037 -0.348 0.000 0.841 108 A CB -0.407 18.504 19.000 -0.148 0.000 1.083 108 A HN 0.528 nan 8.150 nan 0.000 0.479 109 F N 0.181 120.193 119.950 0.103 0.000 2.458 109 F HA 0.585 5.112 4.527 0.000 0.000 0.336 109 F C 1.359 177.310 175.800 0.252 0.000 1.114 109 F CA -0.626 57.484 58.000 0.184 0.000 0.987 109 F CB 0.979 40.139 39.000 0.268 0.000 1.130 109 F HN 0.536 nan 8.300 nan 0.000 0.458 110 E N 2.222 122.638 120.200 0.359 0.000 2.051 110 E HA -0.091 4.259 4.350 0.000 0.000 0.192 110 E C 0.195 176.963 176.600 0.281 0.000 0.991 110 E CA 1.468 58.022 56.400 0.256 0.000 0.799 110 E CB -0.307 nan 29.700 nan 0.000 0.748 110 E HN 0.569 nan 8.360 nan 0.000 0.449 111 N N -0.499 118.349 118.700 0.246 0.000 2.238 111 N HA 0.513 5.253 4.740 0.000 0.000 0.302 111 N C -0.739 174.915 175.510 0.240 0.000 1.072 111 N CA -0.379 52.760 53.050 0.148 0.000 0.792 111 N CB 1.711 40.286 38.487 0.147 0.000 1.425 111 N HN 0.671 nan 8.380 nan 0.000 0.478 112 W N 0.012 121.445 121.300 0.221 0.000 3.025 112 W HA 0.590 5.250 4.660 0.000 0.000 0.343 112 W C -1.457 175.131 176.519 0.115 0.000 1.246 112 W CA -0.666 56.770 57.345 0.150 0.000 1.178 112 W CB 1.423 31.058 29.460 0.291 0.000 1.463 112 W HN 0.409 nan 8.180 nan 0.000 0.578 113 E N 1.741 122.270 120.200 0.549 0.000 2.287 113 E HA 0.416 4.766 4.350 0.000 0.000 0.274 113 E C -1.488 175.320 176.600 0.348 0.000 0.896 113 E CA -0.630 55.993 56.400 0.371 0.000 0.788 113 E CB 2.754 32.517 29.700 0.105 0.000 1.244 113 E HN 0.510 nan 8.360 nan 0.000 0.408 114 V N 0.950 121.010 119.914 0.243 0.000 2.547 114 V HA 0.645 4.765 4.120 0.000 0.000 0.299 114 V C -0.508 175.541 176.094 -0.076 0.000 1.040 114 V CA -0.559 61.720 62.300 -0.034 0.000 0.913 114 V CB 1.705 33.313 31.823 -0.358 0.000 0.992 114 V HN 0.693 nan 8.190 nan 0.000 0.449 115 E N 3.144 123.285 120.200 -0.099 0.000 2.186 115 E HA 0.571 4.921 4.350 0.000 0.000 0.255 115 E C -1.397 175.083 176.600 -0.200 0.000 0.881 115 E CA -0.575 55.788 56.400 -0.062 0.000 0.752 115 E CB 2.249 32.006 29.700 0.094 0.000 1.176 115 E HN 0.703 nan 8.360 nan 0.000 0.421 116 V N 2.775 122.567 119.914 -0.205 0.000 2.417 116 V HA 0.343 4.463 4.120 0.000 0.000 0.291 116 V C 0.085 176.177 176.094 -0.004 0.000 1.024 116 V CA -0.620 61.553 62.300 -0.211 0.000 0.861 116 V CB 1.726 33.378 31.823 -0.285 0.000 0.985 116 V HN 0.599 nan 8.190 nan 0.000 0.436 117 T N 6.634 121.187 114.554 -0.001 0.000 2.770 117 T HA 0.770 5.120 4.350 0.000 0.000 0.283 117 T C -0.618 174.125 174.700 0.072 0.000 0.988 117 T CA -0.159 61.923 62.100 -0.028 0.000 0.957 117 T CB 0.553 69.394 68.868 -0.045 0.000 0.930 117 T HN 0.612 nan 8.240 nan 0.000 0.443 118 F N 0.498 120.384 119.950 -0.107 0.000 2.715 118 F HA 0.821 5.348 4.527 0.000 0.000 0.318 118 F C -1.087 174.671 175.800 -0.070 0.000 1.141 118 F CA -1.551 56.394 58.000 -0.092 0.000 0.950 118 F CB 1.587 40.495 39.000 -0.153 0.000 1.374 118 F HN 0.214 nan 8.300 nan 0.000 0.477 119 R N 1.100 121.727 120.500 0.211 0.000 2.621 119 R HA 0.722 5.062 4.340 0.000 0.000 0.284 119 R C -2.053 174.375 176.300 0.212 0.000 0.998 119 R CA -1.193 54.976 56.100 0.115 0.000 0.895 119 R CB 2.736 33.058 30.300 0.036 0.000 1.195 119 R HN 0.617 nan 8.270 nan 0.000 0.450 120 V N 2.358 122.382 119.914 0.184 0.000 2.376 120 V HA 0.377 4.497 4.120 0.000 0.000 0.287 120 V C -0.471 175.629 176.094 0.009 0.000 1.015 120 V CA -0.551 61.795 62.300 0.077 0.000 0.834 120 V CB 1.778 33.749 31.823 0.247 0.000 1.001 120 V HN 0.763 nan 8.190 nan 0.000 0.428 121 T N 3.351 117.877 114.554 -0.047 0.000 2.848 121 T HA 0.819 5.169 4.350 0.000 0.000 0.285 121 T C 0.174 174.856 174.700 -0.030 0.000 0.995 121 T CA -0.534 61.550 62.100 -0.027 0.000 0.970 121 T CB 1.851 70.710 68.868 -0.016 0.000 0.976 121 T HN 0.984 nan 8.240 nan 0.000 0.441 122 G N 0.831 109.623 108.800 -0.014 0.000 2.698 122 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 122 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 122 G C -0.769 174.135 174.900 0.007 0.000 1.437 122 G CA -0.940 44.160 45.100 0.001 0.000 0.852 122 G HN 0.870 nan 8.290 nan 0.000 0.499 123 R N -0.506 120.002 120.500 0.013 0.000 2.491 123 R HA 0.789 5.129 4.340 0.000 0.000 0.283 123 R C 1.047 177.359 176.300 0.020 0.000 1.072 123 R CA 1.004 57.111 56.100 0.013 0.000 1.048 123 R CB 0.142 30.451 30.300 0.014 0.000 0.983 123 R HN 2.832 nan 8.270 nan 0.000 0.450 124 G N -1.105 107.705 108.800 0.017 0.000 2.733 124 G HA2 0.267 4.227 3.960 0.000 0.000 0.686 124 G HA3 0.267 4.227 3.960 0.000 0.000 0.686 124 G C 0.762 175.675 174.900 0.022 0.000 1.373 124 G CA 0.561 45.675 45.100 0.022 0.000 0.838 124 G HN 1.820 nan 8.290 nan 0.000 0.588 125 R N -0.720 119.792 120.500 0.021 0.000 2.276 125 R HA 0.680 5.020 4.340 0.000 0.000 0.203 125 R C 1.916 178.227 176.300 0.020 0.000 1.017 125 R CA 2.685 58.793 56.100 0.014 0.000 1.010 125 R CB -0.706 29.600 30.300 0.010 0.000 0.900 125 R HN 2.539 nan 8.270 nan 0.000 0.469 126 I N -0.822 119.777 120.570 0.048 0.000 2.509 126 I HA 0.876 5.046 4.170 0.000 0.000 0.293 126 I C 0.544 176.738 176.117 0.127 0.000 1.020 126 I CA -0.924 60.429 61.300 0.088 0.000 1.088 126 I CB 1.522 39.591 38.000 0.116 0.000 1.267 126 I HN 0.488 nan 8.210 nan 0.000 0.430 127 G N 2.339 111.241 108.800 0.169 0.000 2.766 127 G HA2 1.094 5.054 3.960 0.000 0.000 0.288 127 G HA3 1.094 5.054 3.960 0.000 0.000 0.288 127 G C -0.715 174.357 174.900 0.287 0.000 1.408 127 G CA -0.174 45.035 45.100 0.182 0.000 0.852 127 G HN 2.386 nan 8.290 nan 0.000 0.487 128 A N -0.892 122.079 122.820 0.251 0.000 2.612 128 A HA 0.703 5.023 4.320 0.000 0.000 0.293 128 A C -0.279 177.505 177.584 0.333 0.000 1.075 128 A CA -0.317 51.882 52.037 0.270 0.000 0.680 128 A CB 1.431 20.441 19.000 0.017 0.000 1.279 128 A HN 0.423 nan 8.150 nan 0.000 0.411 129 D N -0.215 120.377 120.400 0.320 0.000 2.262 129 D HA 0.397 5.038 4.640 0.000 0.000 0.212 129 D C 0.993 177.661 176.300 0.613 0.000 0.964 129 D CA 2.097 56.303 54.000 0.343 0.000 0.875 129 D CB 0.933 41.819 40.800 0.143 0.000 0.996 129 D HN 1.259 nan 8.370 nan 0.000 0.497 130 G N 0.020 109.212 108.800 0.653 0.000 2.350 130 G HA2 0.224 4.184 3.960 0.000 0.000 0.282 130 G HA3 0.224 4.184 3.960 0.000 0.000 0.282 130 G C -2.070 173.031 174.900 0.335 0.000 1.314 130 G CA -0.494 45.006 45.100 0.667 0.000 0.915 130 G HN 0.188 nan 8.290 nan 0.000 0.499 131 L N -0.364 120.878 121.223 0.032 0.000 2.350 131 L HA 0.973 5.313 4.340 0.000 0.000 0.260 131 L C -0.172 176.480 176.870 -0.363 0.000 1.015 131 L CA -0.356 54.376 54.840 -0.180 0.000 0.821 131 L CB 2.040 43.882 42.059 -0.361 0.000 1.370 131 L HN 1.899 nan 8.230 nan 0.000 0.416 132 A N 4.085 126.741 122.820 -0.273 0.000 2.422 132 A HA 0.768 5.088 4.320 0.000 0.000 0.302 132 A C -1.321 176.062 177.584 -0.335 0.000 1.041 132 A CA -0.472 51.357 52.037 -0.347 0.000 0.708 132 A CB 1.220 19.934 19.000 -0.476 0.000 1.257 132 A HN 0.621 nan 8.150 nan 0.000 0.414 133 I N 1.129 121.498 120.570 -0.335 0.000 2.377 133 I HA 0.481 4.651 4.170 0.000 0.000 0.293 133 I C -1.112 174.863 176.117 -0.238 0.000 0.987 133 I CA -0.219 61.004 61.300 -0.129 0.000 1.185 133 I CB 1.501 39.530 38.000 0.049 0.000 1.341 133 I HN 0.731 nan 8.210 nan 0.000 0.455 134 W N 5.786 127.152 121.300 0.111 0.000 2.819 134 W HA 0.438 5.098 4.660 0.000 0.000 0.337 134 W C -1.071 175.591 176.519 0.238 0.000 1.077 134 W CA -0.731 56.675 57.345 0.102 0.000 1.226 134 W CB 1.327 30.797 29.460 0.016 0.000 1.419 134 W HN 0.257 nan 8.180 nan 0.000 0.502 135 Y N 3.754 124.254 120.300 0.333 0.000 2.426 135 Y HA 0.581 5.131 4.550 0.000 0.000 0.325 135 Y C -0.315 175.692 175.900 0.178 0.000 0.989 135 Y CA -0.739 57.390 58.100 0.048 0.000 1.284 135 Y CB 0.798 39.166 38.460 -0.154 0.000 1.104 135 Y HN 0.393 nan 8.280 nan 0.000 0.481 136 T N 0.982 115.417 114.554 -0.199 0.000 2.901 136 T HA 0.256 4.607 4.350 0.000 0.000 0.293 136 T C 0.548 175.084 174.700 -0.274 0.000 1.084 136 T CA -0.730 61.302 62.100 -0.114 0.000 1.008 136 T CB 1.884 70.852 68.868 0.167 0.000 1.170 136 T HN 0.621 nan 8.240 nan 0.000 0.509 137 E N 1.015 121.106 120.200 -0.182 0.000 2.072 137 E HA -0.096 4.255 4.350 0.000 0.000 0.191 137 E C 0.136 176.695 176.600 -0.069 0.000 0.985 137 E CA 0.913 57.217 56.400 -0.160 0.000 0.801 137 E CB 0.083 29.721 29.700 -0.103 0.000 0.750 137 E HN 0.582 nan 8.360 nan 0.000 0.452 138 N N 0.597 119.220 118.700 -0.128 0.000 2.483 138 N HA 0.147 4.887 4.740 0.000 0.000 0.285 138 N C -0.681 174.469 175.510 -0.601 0.000 1.210 138 N CA -0.401 52.494 53.050 -0.258 0.000 0.931 138 N CB 1.138 39.463 38.487 -0.270 0.000 1.220 138 N HN 0.056 nan 8.380 nan 0.000 0.542 139 Q N 0.002 119.238 119.800 -0.940 0.000 2.293 139 Q HA 0.295 4.636 4.340 0.000 0.000 0.263 139 Q C 0.370 175.506 176.000 -1.441 0.000 1.002 139 Q CA -0.231 54.669 55.803 -1.505 0.000 0.910 139 Q CB 0.686 28.716 28.738 -1.180 0.000 1.185 139 Q HN 0.621 nan 8.270 nan 0.000 0.401 140 G N 3.744 111.290 108.800 -2.090 0.000 3.161 140 G HA2 0.211 4.171 3.960 0.000 0.000 0.293 140 G HA3 0.211 4.171 3.960 0.000 0.000 0.293 140 G C 0.712 175.203 174.900 -0.682 0.000 0.893 140 G CA -0.242 44.226 45.100 -1.053 0.000 1.756 140 G HN 0.651 nan 8.290 nan 0.000 0.549 141 L N 0.236 121.111 121.223 -0.580 0.000 1.970 141 L HA 0.016 4.356 4.340 0.000 0.000 0.212 141 L C 0.998 177.832 176.870 -0.060 0.000 1.071 141 L CA 1.338 56.028 54.840 -0.249 0.000 0.751 141 L CB 0.004 41.924 42.059 -0.232 0.000 0.889 141 L HN 0.385 nan 8.230 nan 0.000 0.432 142 D N -2.023 118.316 120.400 -0.101 0.000 2.819 142 D HA 0.585 5.226 4.640 0.000 0.000 0.232 142 D C -0.469 175.797 176.300 -0.057 0.000 1.160 142 D CA 0.096 54.068 54.000 -0.047 0.000 0.858 142 D CB 2.155 42.928 40.800 -0.044 0.000 1.610 142 D HN 0.183 nan 8.370 nan 0.000 0.481 143 G N 1.481 110.265 108.800 -0.026 0.000 2.342 143 G HA2 0.243 4.203 3.960 0.000 0.000 0.297 143 G HA3 0.243 4.203 3.960 0.000 0.000 0.297 143 G C -2.536 172.358 174.900 -0.009 0.000 1.313 143 G CA -0.830 44.259 45.100 -0.018 0.000 0.830 143 G HN 0.293 nan 8.290 nan 0.000 0.506 144 P HA 0.193 nan 4.420 nan 0.000 0.249 144 P C 0.232 177.501 177.300 -0.052 0.000 1.229 144 P CA 0.229 63.305 63.100 -0.041 0.000 0.788 144 P CB 0.447 32.133 31.700 -0.023 0.000 1.072 145 V N 1.561 121.494 119.914 0.032 0.000 2.270 145 V HA 0.241 4.361 4.120 0.000 0.000 0.263 145 V C 0.219 176.379 176.094 0.110 0.000 1.066 145 V CA -0.560 61.755 62.300 0.025 0.000 0.857 145 V CB -1.507 30.432 31.823 0.194 0.000 1.099 145 V HN 0.018 nan 8.190 nan 0.000 0.476 146 F N 3.410 123.301 119.950 -0.097 0.000 3.079 146 F HA -0.239 4.288 4.527 0.000 0.000 0.274 146 F C 1.669 177.480 175.800 0.018 0.000 0.940 146 F CA 1.244 59.201 58.000 -0.072 0.000 0.932 146 F CB -1.531 37.363 39.000 -0.177 0.000 0.891 146 F HN 0.801 nan 8.300 nan 0.000 0.722 147 G N -1.278 107.583 108.800 0.102 0.000 2.194 147 G HA2 -0.153 3.807 3.960 0.000 0.000 0.236 147 G HA3 -0.153 3.807 3.960 0.000 0.000 0.236 147 G C 0.231 175.198 174.900 0.111 0.000 0.987 147 G CA 0.280 45.435 45.100 0.092 0.000 0.635 147 G HN 0.956 nan 8.290 nan 0.000 0.520 148 S N -0.621 115.158 115.700 0.130 0.000 2.715 148 S HA 0.849 5.319 4.470 0.000 0.000 0.307 148 S C 0.558 175.113 174.600 -0.076 0.000 1.119 148 S CA 0.662 58.865 58.200 0.005 0.000 0.937 148 S CB 1.367 64.493 63.200 -0.122 0.000 1.150 148 S HN 1.810 nan 8.310 nan 0.000 0.521 149 A N 1.930 124.634 122.820 -0.193 0.000 2.462 149 A HA 0.341 4.661 4.320 0.000 0.000 0.243 149 A C 0.134 177.778 177.584 0.100 0.000 1.076 149 A CA -0.084 51.900 52.037 -0.088 0.000 0.773 149 A CB -0.216 18.687 19.000 -0.161 0.000 1.010 149 A HN 0.829 nan 8.150 nan 0.000 0.493 150 D N 1.237 121.756 120.400 0.199 0.000 2.371 150 D HA 0.294 4.934 4.640 0.000 0.000 0.242 150 D C 0.787 177.275 176.300 0.314 0.000 1.218 150 D CA 0.316 54.545 54.000 0.382 0.000 0.945 150 D CB 0.293 41.249 40.800 0.261 0.000 1.137 150 D HN 0.567 nan 8.370 nan 0.000 0.464 151 M N -0.278 119.467 119.600 0.241 0.000 2.297 151 M HA -0.234 4.246 4.480 0.000 0.000 0.200 151 M C -0.838 175.479 176.300 0.029 0.000 0.414 151 M CA 0.215 55.517 55.300 0.002 0.000 0.449 151 M CB -1.936 30.669 32.600 0.008 0.000 1.436 151 M HN 0.367 nan 8.290 nan 0.000 0.912 152 W N 0.155 121.504 121.300 0.081 0.000 2.215 152 W HA 0.620 5.280 4.660 0.000 0.000 0.342 152 W C 0.102 176.660 176.519 0.066 0.000 1.237 152 W CA -0.788 56.580 57.345 0.039 0.000 1.283 152 W CB 0.264 29.769 29.460 0.075 0.000 1.131 152 W HN 0.250 nan 8.180 nan 0.000 0.606 153 N N 1.503 120.316 118.700 0.189 0.000 2.621 153 N HA 0.526 5.266 4.740 0.000 0.000 0.237 153 N C -0.008 175.628 175.510 0.210 0.000 0.997 153 N CA 0.589 53.696 53.050 0.095 0.000 0.918 153 N CB 0.830 39.327 38.487 0.016 0.000 1.122 153 N HN 0.988 nan 8.380 nan 0.000 0.510 154 G N 0.461 109.450 108.800 0.316 0.000 2.295 154 G HA2 0.093 4.054 3.960 0.000 0.000 0.155 154 G HA3 0.093 4.054 3.960 0.000 0.000 0.155 154 G C -1.886 173.356 174.900 0.570 0.000 1.307 154 G CA -0.085 45.237 45.100 0.370 0.000 1.140 154 G HN 0.605 nan 8.290 nan 0.000 0.470 155 V N 0.991 121.236 119.914 0.551 0.000 2.638 155 V HA 0.833 4.953 4.120 0.000 0.000 0.306 155 V C 0.261 176.477 176.094 0.202 0.000 1.052 155 V CA 0.571 63.130 62.300 0.430 0.000 0.885 155 V CB 1.429 33.438 31.823 0.310 0.000 0.999 155 V HN 1.974 nan 8.190 nan 0.000 0.424 156 G N 6.017 114.710 108.800 -0.179 0.000 2.470 156 G HA2 0.672 4.632 3.960 0.000 0.000 0.320 156 G HA3 0.672 4.632 3.960 0.000 0.000 0.320 156 G C -1.273 173.002 174.900 -1.042 0.000 1.245 156 G CA -0.574 43.937 45.100 -0.983 0.000 0.935 156 G HN 0.661 nan 8.290 nan 0.000 0.476 157 I N 2.371 122.491 120.570 -0.750 0.000 2.328 157 I HA 0.335 4.505 4.170 0.000 0.000 0.287 157 I C -0.931 174.886 176.117 -0.501 0.000 1.012 157 I CA -0.480 60.477 61.300 -0.571 0.000 1.195 157 I CB 1.080 38.929 38.000 -0.252 0.000 1.350 157 I HN 0.179 nan 8.210 nan 0.000 0.464 158 F N 6.385 125.985 119.950 -0.584 0.000 2.385 158 F HA 0.412 4.939 4.527 0.000 0.000 0.360 158 F C -0.207 175.189 175.800 -0.674 0.000 1.122 158 F CA -1.318 56.259 58.000 -0.705 0.000 1.090 158 F CB 0.457 39.085 39.000 -0.620 0.000 1.150 158 F HN 0.195 nan 8.300 nan 0.000 0.472 159 F N 2.319 121.998 119.950 -0.450 0.000 2.384 159 F HA 0.197 4.724 4.527 0.000 0.000 0.359 159 F C 0.477 176.251 175.800 -0.043 0.000 1.143 159 F CA -0.868 56.863 58.000 -0.448 0.000 1.216 159 F CB 0.144 38.522 39.000 -1.036 0.000 1.512 159 F HN 0.272 nan 8.300 nan 0.000 0.573 160 D N 1.234 121.846 120.400 0.353 0.000 2.412 160 D HA 0.130 4.770 4.640 0.000 0.000 0.224 160 D C 0.921 177.560 176.300 0.565 0.000 1.093 160 D CA -0.132 54.166 54.000 0.496 0.000 0.850 160 D CB 1.297 42.374 40.800 0.463 0.000 1.046 160 D HN 0.400 nan 8.370 nan 0.000 0.507 161 S N 3.231 119.292 115.700 0.600 0.000 2.478 161 S HA 0.071 4.541 4.470 0.000 0.000 0.222 161 S C 0.679 175.451 174.600 0.287 0.000 1.008 161 S CA -0.276 58.136 58.200 0.353 0.000 0.928 161 S CB -0.033 63.350 63.200 0.304 0.000 0.781 161 S HN 0.390 nan 8.310 nan 0.000 0.518 162 F N 2.946 123.020 119.950 0.207 0.000 2.436 162 F HA 0.499 5.027 4.527 0.000 0.000 0.340 162 F C -0.405 175.447 175.800 0.088 0.000 1.113 162 F CA -1.355 56.721 58.000 0.127 0.000 1.022 162 F CB 1.404 40.479 39.000 0.125 0.000 1.128 162 F HN -0.083 nan 8.300 nan 0.000 0.466 163 D N 4.306 124.281 120.400 -0.708 0.000 2.517 163 D HA 0.112 4.752 4.640 0.000 0.000 0.220 163 D C 0.471 176.539 176.300 -0.387 0.000 1.158 163 D CA 0.257 54.000 54.000 -0.429 0.000 0.992 163 D CB -0.111 40.467 40.800 -0.369 0.000 1.058 163 D HN 0.596 nan 8.370 nan 0.000 0.516 164 N N 1.225 119.887 118.700 -0.063 0.000 2.331 164 N HA -0.105 4.635 4.740 0.000 0.000 0.180 164 N C 0.724 176.248 175.510 0.023 0.000 1.019 164 N CA 0.986 54.087 53.050 0.085 0.000 0.881 164 N CB 0.236 38.747 38.487 0.040 0.000 0.972 164 N HN 0.437 nan 8.380 nan 0.000 0.435 165 D N -1.235 119.153 120.400 -0.018 0.000 2.349 165 D HA 0.158 4.798 4.640 0.000 0.000 0.214 165 D C 1.123 177.410 176.300 -0.021 0.000 1.063 165 D CA 0.160 54.155 54.000 -0.009 0.000 0.847 165 D CB -0.404 40.394 40.800 -0.004 0.000 0.933 165 D HN 0.114 nan 8.370 nan 0.000 0.513 166 G N -0.060 108.707 108.800 -0.054 0.000 2.179 166 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 166 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 166 G C 1.038 175.913 174.900 -0.042 0.000 1.010 166 G CA 0.710 45.776 45.100 -0.057 0.000 0.736 166 G HN 0.823 nan 8.290 nan 0.000 0.513 167 K N 0.124 120.501 120.400 -0.038 0.000 2.458 167 K HA 0.444 4.764 4.320 0.000 0.000 0.194 167 K C 1.485 178.069 176.600 -0.027 0.000 1.024 167 K CA 1.094 57.367 56.287 -0.022 0.000 1.108 167 K CB -0.393 32.103 32.500 -0.008 0.000 0.846 167 K HN 0.821 nan 8.250 nan 0.000 0.518 168 K N 0.784 121.155 120.400 -0.048 0.000 3.096 168 K HA -0.136 4.184 4.320 0.000 0.000 0.266 168 K C -0.636 175.945 176.600 -0.032 0.000 1.043 168 K CA 1.162 57.421 56.287 -0.048 0.000 0.758 168 K CB -2.348 30.132 32.500 -0.032 0.000 1.260 168 K HN 0.882 nan 8.250 nan 0.000 0.481 169 N N -0.143 118.539 118.700 -0.030 0.000 2.588 169 N HA 0.156 4.896 4.740 0.000 0.000 0.298 169 N C -0.760 174.754 175.510 0.006 0.000 1.718 169 N CA -0.581 52.467 53.050 -0.005 0.000 0.888 169 N CB 0.292 38.785 38.487 0.009 0.000 1.389 169 N HN 0.107 nan 8.380 nan 0.000 0.491 170 N N 0.109 118.799 118.700 -0.017 0.000 2.405 170 N HA 0.610 5.350 4.740 0.000 0.000 0.285 170 N C -2.825 172.663 175.510 -0.037 0.000 1.262 170 N CA -1.368 51.681 53.050 -0.002 0.000 0.773 170 N CB 1.394 39.873 38.487 -0.014 0.000 1.490 170 N HN -0.025 nan 8.380 nan 0.000 0.486 171 P HA 0.333 nan 4.420 nan 0.000 0.269 171 P C -1.387 175.978 177.300 0.109 0.000 1.215 171 P CA -0.250 62.824 63.100 -0.043 0.000 0.780 171 P CB 0.619 32.032 31.700 -0.479 0.000 0.898 172 A N 1.947 124.920 122.820 0.254 0.000 2.556 172 A HA 0.728 5.048 4.320 0.000 0.000 0.294 172 A C -1.152 176.534 177.584 0.169 0.000 1.091 172 A CA -0.649 51.503 52.037 0.192 0.000 0.704 172 A CB 1.021 20.093 19.000 0.121 0.000 1.300 172 A HN 0.429 nan 8.150 nan 0.000 0.406 173 I N 1.413 121.979 120.570 -0.007 0.000 2.362 173 I HA 0.531 4.701 4.170 0.000 0.000 0.289 173 I C -0.514 175.479 176.117 -0.207 0.000 0.994 173 I CA -0.832 60.297 61.300 -0.285 0.000 1.158 173 I CB 1.749 39.473 38.000 -0.459 0.000 1.315 173 I HN 0.444 nan 8.210 nan 0.000 0.451 174 V N 7.567 127.357 119.914 -0.207 0.000 2.588 174 V HA 0.551 4.671 4.120 0.000 0.000 0.304 174 V C -0.827 175.122 176.094 -0.241 0.000 1.042 174 V CA -0.438 61.796 62.300 -0.111 0.000 0.877 174 V CB 2.228 34.094 31.823 0.072 0.000 0.996 174 V HN 0.384 nan 8.190 nan 0.000 0.425 175 V N 7.081 126.885 119.914 -0.183 0.000 2.364 175 V HA 0.486 4.606 4.120 0.000 0.000 0.272 175 V C -0.148 175.867 176.094 -0.133 0.000 1.036 175 V CA -0.325 61.848 62.300 -0.212 0.000 0.880 175 V CB 1.354 33.109 31.823 -0.112 0.000 0.991 175 V HN 0.724 nan 8.190 nan 0.000 0.460 176 V N 4.541 124.318 119.914 -0.227 0.000 2.407 176 V HA 0.665 4.785 4.120 0.000 0.000 0.291 176 V C 0.739 176.969 176.094 0.228 0.000 1.018 176 V CA -0.417 61.909 62.300 0.044 0.000 0.842 176 V CB 1.513 33.461 31.823 0.208 0.000 0.996 176 V HN 0.893 nan 8.190 nan 0.000 0.426 177 G N 2.865 111.786 108.800 0.201 0.000 2.476 177 G HA2 0.568 4.528 3.960 0.000 0.000 0.286 177 G HA3 0.568 4.528 3.960 0.000 0.000 0.286 177 G C -0.690 174.273 174.900 0.105 0.000 1.177 177 G CA -0.289 44.942 45.100 0.218 0.000 0.870 177 G HN 0.573 nan 8.290 nan 0.000 0.528 178 N N -0.744 117.953 118.700 -0.004 0.000 2.598 178 N HA 0.163 4.903 4.740 0.000 0.000 0.263 178 N C -0.620 174.780 175.510 -0.184 0.000 1.254 178 N CA -0.696 52.157 53.050 -0.329 0.000 0.863 178 N CB 1.895 39.645 38.487 -1.228 0.000 1.586 178 N HN 0.466 nan 8.380 nan 0.000 0.491 179 N N 0.839 119.436 118.700 -0.172 0.000 2.291 179 N HA 0.247 4.987 4.740 0.000 0.000 0.244 179 N C 0.771 176.223 175.510 -0.097 0.000 1.216 179 N CA 0.415 53.412 53.050 -0.089 0.000 0.879 179 N CB 0.283 38.742 38.487 -0.045 0.000 1.167 179 N HN 0.794 nan 8.380 nan 0.000 0.515 180 G N 0.194 108.900 108.800 -0.156 0.000 2.175 180 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 180 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 180 G C 0.799 175.639 174.900 -0.100 0.000 0.982 180 G CA 0.386 45.419 45.100 -0.112 0.000 0.641 180 G HN 0.337 nan 8.290 nan 0.000 0.527 181 Q N -0.378 119.355 119.800 -0.112 0.000 2.349 181 Q HA 0.356 4.696 4.340 0.000 0.000 0.209 181 Q C 1.450 177.406 176.000 -0.075 0.000 0.920 181 Q CA 0.571 56.329 55.803 -0.075 0.000 0.901 181 Q CB 0.551 29.255 28.738 -0.056 0.000 1.021 181 Q HN 0.669 nan 8.270 nan 0.000 0.519 182 I N 2.358 122.854 120.570 -0.124 0.000 2.365 182 I HA 0.091 4.261 4.170 0.000 0.000 0.291 182 I C 0.114 176.202 176.117 -0.049 0.000 1.004 182 I CA -0.380 60.868 61.300 -0.087 0.000 1.311 182 I CB 0.763 38.700 38.000 -0.106 0.000 1.401 182 I HN -0.134 nan 8.210 nan 0.000 0.491 183 N N 5.366 124.086 118.700 0.034 0.000 2.422 183 N HA 0.060 4.801 4.740 0.000 0.000 0.264 183 N C -0.655 174.979 175.510 0.207 0.000 1.063 183 N CA -0.441 52.681 53.050 0.120 0.000 0.959 183 N CB 0.951 39.493 38.487 0.091 0.000 1.087 183 N HN 0.439 nan 8.380 nan 0.000 0.483 184 Y N 1.897 122.344 120.300 0.245 0.000 2.721 184 Y HA -0.106 4.444 4.550 0.000 0.000 0.329 184 Y C 0.411 176.471 175.900 0.266 0.000 1.211 184 Y CA -0.004 58.314 58.100 0.364 0.000 1.512 184 Y CB 0.232 39.052 38.460 0.601 0.000 1.249 184 Y HN 0.401 nan 8.280 nan 0.000 0.549 185 D N 4.862 125.048 120.400 -0.357 0.000 2.508 185 D HA 0.019 4.659 4.640 0.000 0.000 0.224 185 D C 0.917 176.825 176.300 -0.654 0.000 1.171 185 D CA 0.263 54.052 54.000 -0.350 0.000 1.006 185 D CB -0.303 40.412 40.800 -0.141 0.000 1.073 185 D HN 0.829 nan 8.370 nan 0.000 0.513 186 H N 1.881 120.572 119.070 -0.631 0.000 2.387 186 H HA -0.090 4.466 4.556 0.000 0.000 0.299 186 H C 1.399 176.654 175.328 -0.122 0.000 1.090 186 H CA 1.651 57.478 56.048 -0.367 0.000 1.332 186 H CB 0.560 30.279 29.762 -0.071 0.000 1.386 186 H HN 0.259 nan 8.280 nan 0.000 0.516 187 Q N -0.047 119.715 119.800 -0.064 0.000 2.297 187 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 187 Q C 0.934 176.906 176.000 -0.047 0.000 0.962 187 Q CA 0.737 56.523 55.803 -0.029 0.000 0.879 187 Q CB 0.108 28.861 28.738 0.024 0.000 0.947 187 Q HN 0.584 nan 8.270 nan 0.000 0.462 188 N N 0.844 119.502 118.700 -0.071 0.000 2.214 188 N HA -0.017 4.723 4.740 0.000 0.000 0.214 188 N C -0.726 174.780 175.510 -0.007 0.000 1.132 188 N CA 0.087 53.119 53.050 -0.030 0.000 0.856 188 N CB 0.714 39.191 38.487 -0.015 0.000 1.020 188 N HN 0.055 nan 8.380 nan 0.000 0.509 189 D N 0.213 120.596 120.400 -0.030 0.000 2.837 189 D HA -0.176 4.464 4.640 0.000 0.000 0.230 189 D C 0.982 177.421 176.300 0.232 0.000 1.152 189 D CA 1.203 55.269 54.000 0.110 0.000 0.736 189 D CB -1.567 39.309 40.800 0.127 0.000 1.084 189 D HN 0.496 nan 8.370 nan 0.000 0.429 190 G N -0.789 108.074 108.800 0.105 0.000 2.187 190 G HA2 -0.297 3.663 3.960 0.000 0.000 0.261 190 G HA3 -0.297 3.663 3.960 0.000 0.000 0.261 190 G C 1.357 176.384 174.900 0.212 0.000 1.000 190 G CA 1.152 46.406 45.100 0.256 0.000 0.718 190 G HN 1.021 nan 8.290 nan 0.000 0.519 191 A N -0.260 122.637 122.820 0.128 0.000 1.972 191 A HA 0.109 4.429 4.320 0.000 0.000 0.219 191 A C 2.565 180.199 177.584 0.084 0.000 1.169 191 A CA 2.676 54.773 52.037 0.100 0.000 0.635 191 A CB -0.716 18.324 19.000 0.068 0.000 0.810 191 A HN 1.437 nan 8.150 nan 0.000 0.446 192 T N -2.995 111.603 114.554 0.073 0.000 3.088 192 T HA 0.052 4.402 4.350 0.000 0.000 0.259 192 T C 1.372 176.119 174.700 0.078 0.000 1.122 192 T CA 1.190 63.327 62.100 0.061 0.000 1.095 192 T CB -0.019 68.874 68.868 0.042 0.000 0.930 192 T HN 0.615 nan 8.240 nan 0.000 0.508 193 Q N 0.327 120.197 119.800 0.115 0.000 2.189 193 Q HA 0.518 4.858 4.340 0.000 0.000 0.223 193 Q C 0.605 176.693 176.000 0.147 0.000 0.828 193 Q CA -0.298 55.587 55.803 0.137 0.000 0.967 193 Q CB 0.788 29.641 28.738 0.191 0.000 1.139 193 Q HN 0.563 nan 8.270 nan 0.000 0.497 194 A N 0.857 123.760 122.820 0.138 0.000 2.450 194 A HA 0.217 4.537 4.320 0.000 0.000 0.255 194 A C 0.709 178.338 177.584 0.074 0.000 1.096 194 A CA -0.108 51.996 52.037 0.113 0.000 0.778 194 A CB 0.247 19.310 19.000 0.106 0.000 1.031 194 A HN 0.370 nan 8.150 nan 0.000 0.494 195 L N 1.377 122.635 121.223 0.058 0.000 2.209 195 L HA 0.258 4.598 4.340 0.000 0.000 0.207 195 L C 1.178 178.070 176.870 0.037 0.000 1.094 195 L CA 1.261 56.130 54.840 0.049 0.000 0.790 195 L CB -0.280 41.810 42.059 0.052 0.000 0.932 195 L HN 0.829 nan 8.230 nan 0.000 0.447 196 A N -1.037 121.793 122.820 0.017 0.000 2.610 196 A HA 0.682 5.002 4.320 0.000 0.000 0.291 196 A C -0.950 176.620 177.584 -0.024 0.000 1.086 196 A CA -0.006 52.033 52.037 0.004 0.000 0.677 196 A CB 1.592 20.592 19.000 0.000 0.000 1.278 196 A HN 0.014 nan 8.150 nan 0.000 0.414 197 S N -1.096 114.587 115.700 -0.029 0.000 2.567 197 S HA 0.773 5.243 4.470 0.000 0.000 0.270 197 S C -0.634 173.937 174.600 -0.047 0.000 1.152 197 S CA -0.194 57.981 58.200 -0.043 0.000 0.835 197 S CB 0.849 64.050 63.200 0.002 0.000 1.115 197 S HN 2.644 nan 8.310 nan 0.000 0.459 198 c N 0.609 119.176 118.600 -0.055 0.000 3.082 198 c HA 0.729 5.299 4.570 0.000 0.000 0.324 198 c C -0.969 173.129 174.090 0.013 0.000 1.210 198 c CA -0.452 55.859 56.329 -0.029 0.000 1.366 198 c CB 0.822 43.288 42.510 -0.074 0.000 1.756 198 c HN 1.078 nan 8.230 nan 0.000 0.485 199 Q N 2.185 122.008 119.800 0.038 0.000 2.349 199 Q HA 0.550 4.890 4.340 0.000 0.000 0.254 199 Q C -0.684 175.368 176.000 0.087 0.000 0.980 199 Q CA 0.062 55.902 55.803 0.062 0.000 0.924 199 Q CB 0.458 29.225 28.738 0.048 0.000 1.209 199 Q HN 0.676 nan 8.270 nan 0.000 0.445 200 R N 2.635 123.216 120.500 0.136 0.000 2.564 200 R HA 0.206 4.546 4.340 0.000 0.000 0.284 200 R C -1.420 174.987 176.300 0.179 0.000 1.031 200 R CA -0.822 55.384 56.100 0.177 0.000 0.904 200 R CB 1.527 31.961 30.300 0.224 0.000 1.199 200 R HN 0.607 nan 8.270 nan 0.000 0.443 201 D N 3.471 123.926 120.400 0.093 0.000 2.352 201 D HA 0.077 4.717 4.640 0.000 0.000 0.245 201 D C 0.447 176.744 176.300 -0.005 0.000 1.224 201 D CA -0.312 53.652 54.000 -0.060 0.000 0.879 201 D CB 0.321 41.111 40.800 -0.016 0.000 1.057 201 D HN 0.481 nan 8.370 nan 0.000 0.491 202 F N 1.645 121.668 119.950 0.122 0.000 2.641 202 F HA 0.407 4.934 4.527 0.000 0.000 0.302 202 F C 0.633 176.463 175.800 0.049 0.000 1.098 202 F CA -0.896 57.156 58.000 0.087 0.000 1.318 202 F CB 0.010 39.170 39.000 0.267 0.000 1.035 202 F HN -0.109 nan 8.300 nan 0.000 0.551 203 R N 1.401 121.835 120.500 -0.111 0.000 2.428 203 R HA 0.255 4.595 4.340 0.000 0.000 0.294 203 R C -0.090 176.192 176.300 -0.030 0.000 1.000 203 R CA -0.723 55.349 56.100 -0.047 0.000 0.960 203 R CB 0.464 30.683 30.300 -0.134 0.000 1.076 203 R HN 0.118 nan 8.270 nan 0.000 0.475 204 N N 1.611 120.302 118.700 -0.015 0.000 2.738 204 N HA -0.157 4.583 4.740 0.000 0.000 0.249 204 N C -1.142 174.344 175.510 -0.039 0.000 1.047 204 N CA 1.125 54.160 53.050 -0.025 0.000 0.707 204 N CB -0.542 37.935 38.487 -0.016 0.000 0.937 204 N HN 0.443 nan 8.380 nan 0.000 0.545 205 K N 0.301 120.656 120.400 -0.075 0.000 2.110 205 K HA 0.337 4.657 4.320 0.000 0.000 0.263 205 K C -1.049 175.466 176.600 -0.142 0.000 0.975 205 K CA -1.531 54.681 56.287 -0.125 0.000 0.895 205 K CB 0.954 33.306 32.500 -0.247 0.000 1.060 205 K HN -0.070 nan 8.250 nan 0.000 0.448 206 P HA -0.129 nan 4.420 nan 0.000 0.216 206 P C -0.192 176.793 177.300 -0.525 0.000 1.150 206 P CA 1.501 64.392 63.100 -0.349 0.000 0.837 206 P CB 0.152 31.618 31.700 -0.391 0.000 0.786 207 Y N -1.304 118.934 120.300 -0.104 0.000 2.549 207 Y HA 0.481 5.031 4.550 0.000 0.000 0.339 207 Y C -2.095 173.700 175.900 -0.176 0.000 1.053 207 Y CA -3.166 54.861 58.100 -0.121 0.000 1.105 207 Y CB -0.068 38.322 38.460 -0.116 0.000 1.258 207 Y HN -0.279 nan 8.280 nan 0.000 0.478 208 P HA 0.020 nan 4.420 nan 0.000 0.265 208 P C -0.726 176.416 177.300 -0.262 0.000 1.193 208 P CA 0.029 63.046 63.100 -0.137 0.000 0.765 208 P CB 0.448 32.089 31.700 -0.099 0.000 0.823 209 V N 5.231 124.865 119.914 -0.467 0.000 2.732 209 V HA 0.257 4.377 4.120 0.000 0.000 0.297 209 V C 0.854 176.544 176.094 -0.674 0.000 1.060 209 V CA -0.005 61.923 62.300 -0.621 0.000 1.038 209 V CB 0.462 31.790 31.823 -0.826 0.000 1.003 209 V HN 0.491 nan 8.190 nan 0.000 0.481 210 R N 2.683 122.937 120.500 -0.410 0.000 2.621 210 R HA 0.788 5.128 4.340 0.000 0.000 0.292 210 R C -0.894 175.446 176.300 0.066 0.000 0.969 210 R CA -0.598 55.387 56.100 -0.191 0.000 0.887 210 R CB 2.131 32.349 30.300 -0.137 0.000 1.180 210 R HN 0.757 nan 8.270 nan 0.000 0.450 211 A N 2.574 125.497 122.820 0.171 0.000 2.331 211 A HA 0.441 4.761 4.320 0.000 0.000 0.320 211 A C -0.789 176.894 177.584 0.166 0.000 1.138 211 A CA -0.690 51.508 52.037 0.269 0.000 0.790 211 A CB 1.047 20.265 19.000 0.364 0.000 1.206 211 A HN 0.675 nan 8.150 nan 0.000 0.470 212 K N 3.224 123.660 120.400 0.061 0.000 2.307 212 K HA 0.658 4.978 4.320 0.000 0.000 0.263 212 K C -1.511 175.056 176.600 -0.056 0.000 0.973 212 K CA -0.323 55.878 56.287 -0.144 0.000 0.846 212 K CB 0.638 32.773 32.500 -0.608 0.000 1.100 212 K HN 0.665 nan 8.250 nan 0.000 0.438 213 I N 3.872 124.459 120.570 0.029 0.000 2.382 213 I HA 0.226 4.396 4.170 0.000 0.000 0.286 213 I C -0.628 175.586 176.117 0.162 0.000 1.002 213 I CA -0.736 60.637 61.300 0.121 0.000 1.135 213 I CB 2.112 40.251 38.000 0.231 0.000 1.288 213 I HN 0.526 nan 8.210 nan 0.000 0.448 214 T N 4.945 119.516 114.554 0.029 0.000 2.779 214 T HA 0.338 4.688 4.350 0.000 0.000 0.280 214 T C -1.039 173.528 174.700 -0.221 0.000 0.987 214 T CA -0.454 61.603 62.100 -0.072 0.000 0.966 214 T CB 1.063 69.880 68.868 -0.085 0.000 0.933 214 T HN 0.304 nan 8.240 nan 0.000 0.442 215 Y N 3.905 123.779 120.300 -0.711 0.000 2.356 215 Y HA 0.577 5.127 4.550 0.000 0.000 0.334 215 Y C -1.552 174.108 175.900 -0.401 0.000 0.958 215 Y CA -1.412 56.217 58.100 -0.785 0.000 1.196 215 Y CB 0.631 38.131 38.460 -1.601 0.000 1.137 215 Y HN 0.689 nan 8.280 nan 0.000 0.485 216 Y N 5.064 124.894 120.300 -0.783 0.000 2.362 216 Y HA 0.256 4.806 4.550 0.000 0.000 0.326 216 Y C -0.442 175.163 175.900 -0.493 0.000 1.083 216 Y CA -1.360 56.430 58.100 -0.517 0.000 1.073 216 Y CB 1.241 39.532 38.460 -0.282 0.000 1.211 216 Y HN 0.741 nan 8.280 nan 0.000 0.433 217 Q N 5.893 125.167 119.800 -0.877 0.000 2.423 217 Q HA -0.304 4.037 4.340 0.000 0.000 0.332 217 Q C 0.041 175.746 176.000 -0.491 0.000 1.355 217 Q CA 1.041 56.444 55.803 -0.666 0.000 0.947 217 Q CB -0.641 27.666 28.738 -0.719 0.000 1.189 217 Q HN 0.762 nan 8.270 nan 0.000 0.418 218 K N -3.689 116.336 120.400 -0.625 0.000 3.547 218 K HA -0.129 4.191 4.320 0.000 0.000 0.309 218 K C -0.344 176.039 176.600 -0.360 0.000 1.324 218 K CA 1.656 57.685 56.287 -0.428 0.000 0.988 218 K CB -2.082 30.328 32.500 -0.149 0.000 1.261 218 K HN 0.507 nan 8.250 nan 0.000 0.444 219 T N 1.409 115.688 114.554 -0.459 0.000 2.771 219 T HA 0.543 4.893 4.350 0.000 0.000 0.281 219 T C -0.119 174.470 174.700 -0.185 0.000 0.982 219 T CA -0.656 61.316 62.100 -0.213 0.000 0.978 219 T CB 1.483 70.276 68.868 -0.125 0.000 0.930 219 T HN 0.137 nan 8.240 nan 0.000 0.447 220 L N 4.181 125.404 121.223 -0.001 0.000 2.264 220 L HA 0.564 4.904 4.340 0.000 0.000 0.289 220 L C -0.247 176.648 176.870 0.042 0.000 1.044 220 L CA 0.217 55.091 54.840 0.056 0.000 0.807 220 L CB 1.051 43.198 42.059 0.145 0.000 1.192 220 L HN 0.601 nan 8.230 nan 0.000 0.425 221 T N 4.225 118.795 114.554 0.026 0.000 2.824 221 T HA 0.599 4.949 4.350 0.000 0.000 0.282 221 T C -0.864 173.839 174.700 0.005 0.000 0.993 221 T CA -0.464 61.665 62.100 0.049 0.000 0.967 221 T CB 1.690 70.604 68.868 0.076 0.000 0.960 221 T HN 0.267 nan 8.240 nan 0.000 0.441 222 V N 4.929 124.810 119.914 -0.056 0.000 2.409 222 V HA 0.560 4.680 4.120 0.000 0.000 0.291 222 V C -0.355 175.666 176.094 -0.121 0.000 1.020 222 V CA -0.745 61.504 62.300 -0.084 0.000 0.848 222 V CB 1.423 33.170 31.823 -0.126 0.000 0.990 222 V HN 0.790 nan 8.190 nan 0.000 0.430 223 M N 5.916 125.494 119.600 -0.038 0.000 2.393 223 M HA 0.626 5.106 4.480 0.000 0.000 0.316 223 M C -1.156 175.262 176.300 0.197 0.000 1.087 223 M CA -0.501 54.821 55.300 0.037 0.000 0.937 223 M CB 2.300 34.880 32.600 -0.033 0.000 1.668 223 M HN 0.323 nan 8.290 nan 0.000 0.438 224 I N 2.685 123.407 120.570 0.252 0.000 2.465 224 I HA 0.322 4.492 4.170 0.000 0.000 0.291 224 I C -0.184 176.044 176.117 0.185 0.000 1.014 224 I CA -0.510 60.945 61.300 0.259 0.000 1.093 224 I CB 1.710 39.822 38.000 0.187 0.000 1.267 224 I HN 0.625 nan 8.210 nan 0.000 0.431 225 N N 5.242 123.941 118.700 -0.003 0.000 2.485 225 N HA 0.154 4.894 4.740 0.000 0.000 0.243 225 N C 0.304 175.693 175.510 -0.201 0.000 0.987 225 N CA 0.087 52.989 53.050 -0.247 0.000 0.940 225 N CB 0.452 38.557 38.487 -0.637 0.000 1.122 225 N HN 0.573 nan 8.380 nan 0.000 0.509 226 N N 2.211 120.816 118.700 -0.158 0.000 2.521 226 N HA 0.005 4.745 4.740 0.000 0.000 0.188 226 N C 0.508 175.635 175.510 -0.639 0.000 1.146 226 N CA 0.434 53.302 53.050 -0.303 0.000 0.893 226 N CB 0.015 38.395 38.487 -0.178 0.000 0.975 226 N HN 0.798 nan 8.380 nan 0.000 0.451 227 G N 0.211 108.755 108.800 -0.427 0.000 2.182 227 G HA2 -0.255 3.706 3.960 0.000 0.000 0.248 227 G HA3 -0.255 3.706 3.960 0.000 0.000 0.248 227 G C 0.221 174.983 174.900 -0.230 0.000 1.042 227 G CA -0.048 44.870 45.100 -0.304 0.000 0.775 227 G HN 0.345 nan 8.290 nan 0.000 0.501 228 F N 0.072 120.079 119.950 0.095 0.000 2.698 228 F HA 0.362 4.889 4.527 0.000 0.000 0.295 228 F C 1.750 177.673 175.800 0.206 0.000 1.124 228 F CA 0.927 59.008 58.000 0.135 0.000 1.426 228 F CB 0.480 39.514 39.000 0.057 0.000 1.120 228 F HN 0.238 nan 8.300 nan 0.000 0.583 229 T N 1.072 115.739 114.554 0.189 0.000 2.908 229 T HA 0.301 4.651 4.350 0.000 0.000 0.290 229 T C -1.826 172.531 174.700 -0.572 0.000 1.034 229 T CA -2.184 59.873 62.100 -0.071 0.000 1.010 229 T CB 1.734 70.578 68.868 -0.039 0.000 1.068 229 T HN -0.245 nan 8.240 nan 0.000 0.481 230 P HA 0.031 nan 4.420 nan 0.000 0.230 230 P C 0.121 177.172 177.300 -0.416 0.000 1.158 230 P CA 0.374 62.982 63.100 -0.820 0.000 0.769 230 P CB 0.113 31.510 31.700 -0.504 0.000 0.807 231 D N 1.347 121.574 120.400 -0.288 0.000 2.339 231 D HA 0.004 4.644 4.640 0.000 0.000 0.256 231 D C 1.254 177.424 176.300 -0.217 0.000 1.214 231 D CA 0.028 53.909 54.000 -0.198 0.000 0.877 231 D CB 1.077 41.794 40.800 -0.137 0.000 1.111 231 D HN 0.160 nan 8.370 nan 0.000 0.478 232 K N 2.312 122.597 120.400 -0.192 0.000 2.432 232 K HA 0.014 4.334 4.320 0.000 0.000 0.196 232 K C 0.599 177.044 176.600 -0.260 0.000 1.038 232 K CA 0.730 56.891 56.287 -0.209 0.000 0.986 232 K CB 0.354 32.774 32.500 -0.133 0.000 0.782 232 K HN 0.067 nan 8.250 nan 0.000 0.485 233 N N 1.190 119.777 118.700 -0.188 0.000 2.238 233 N HA -0.013 4.727 4.740 0.000 0.000 0.222 233 N C -0.751 174.683 175.510 -0.126 0.000 1.133 233 N CA 0.101 53.087 53.050 -0.107 0.000 0.854 233 N CB 0.524 39.022 38.487 0.018 0.000 1.041 233 N HN 0.238 nan 8.380 nan 0.000 0.510 234 D N 0.913 121.168 120.400 -0.241 0.000 2.608 234 D HA -0.011 4.629 4.640 0.000 0.000 0.224 234 D C -0.627 175.568 176.300 -0.175 0.000 1.123 234 D CA -0.040 53.874 54.000 -0.142 0.000 1.030 234 D CB -0.251 40.483 40.800 -0.110 0.000 1.093 234 D HN 0.092 nan 8.370 nan 0.000 0.497 235 Y N 0.695 120.999 120.300 0.007 0.000 2.304 235 Y HA 0.389 4.939 4.550 0.000 0.000 0.328 235 Y C 1.170 177.101 175.900 0.052 0.000 1.123 235 Y CA -0.357 57.757 58.100 0.022 0.000 1.218 235 Y CB 1.017 39.485 38.460 0.014 0.000 1.207 235 Y HN 0.200 nan 8.280 nan 0.000 0.495 236 E N 3.626 123.972 120.200 0.243 0.000 2.222 236 E HA 0.446 4.796 4.350 0.000 0.000 0.267 236 E C -1.353 175.374 176.600 0.212 0.000 0.884 236 E CA -1.059 55.462 56.400 0.202 0.000 0.764 236 E CB 1.275 31.071 29.700 0.159 0.000 1.169 236 E HN 0.535 nan 8.360 nan 0.000 0.413 237 F N 1.954 121.952 119.950 0.080 0.000 2.607 237 F HA 0.295 4.822 4.527 0.000 0.000 0.374 237 F C 1.283 177.119 175.800 0.061 0.000 1.104 237 F CA 0.462 58.496 58.000 0.055 0.000 1.296 237 F CB 0.922 39.942 39.000 0.033 0.000 1.085 237 F HN 0.636 nan 8.300 nan 0.000 0.584 238 c N 5.051 123.146 118.600 -0.842 0.000 2.403 238 c HA 0.852 5.422 4.570 0.000 0.000 0.380 238 c C 0.489 174.003 174.090 -0.960 0.000 1.490 238 c CA 0.704 56.649 56.329 -0.640 0.000 2.457 238 c CB -0.566 41.770 42.510 -0.290 0.000 2.341 238 c HN 1.090 nan 8.230 nan 0.000 0.626 239 A N 0.402 122.593 122.820 -1.048 0.000 2.602 239 A HA 0.753 5.073 4.320 0.000 0.000 0.290 239 A C -1.462 175.971 177.584 -0.251 0.000 1.114 239 A CA -0.425 51.276 52.037 -0.560 0.000 0.683 239 A CB 1.034 19.886 19.000 -0.248 0.000 1.281 239 A HN 0.529 nan 8.150 nan 0.000 0.416 240 K N 0.457 120.898 120.400 0.068 0.000 2.543 240 K HA 0.597 4.917 4.320 0.000 0.000 0.255 240 K C -2.172 174.492 176.600 0.105 0.000 0.934 240 K CA -0.474 55.916 56.287 0.170 0.000 0.810 240 K CB 2.203 34.921 32.500 0.363 0.000 1.315 240 K HN 0.597 nan 8.250 nan 0.000 0.433 241 V N 2.093 122.053 119.914 0.077 0.000 2.376 241 V HA 0.407 4.527 4.120 0.000 0.000 0.287 241 V C 0.099 176.226 176.094 0.054 0.000 1.015 241 V CA -0.668 61.672 62.300 0.066 0.000 0.834 241 V CB 0.761 32.625 31.823 0.069 0.000 1.001 241 V HN 0.912 nan 8.190 nan 0.000 0.428 242 E N 3.213 123.437 120.200 0.041 0.000 2.354 242 E HA 0.336 4.686 4.350 0.000 0.000 0.269 242 E C 0.742 177.353 176.600 0.018 0.000 1.036 242 E CA -0.344 56.064 56.400 0.014 0.000 0.876 242 E CB 0.103 29.807 29.700 0.007 0.000 1.009 242 E HN 0.817 nan 8.360 nan 0.000 0.416 243 N N 0.050 118.748 118.700 -0.004 0.000 2.721 243 N HA -0.169 4.571 4.740 0.000 0.000 0.249 243 N C 0.023 175.569 175.510 0.059 0.000 1.072 243 N CA 1.108 54.165 53.050 0.011 0.000 0.710 243 N CB -1.191 37.299 38.487 0.006 0.000 0.993 243 N HN 0.807 nan 8.380 nan 0.000 0.547 244 M N 0.910 120.573 119.600 0.104 0.000 2.211 244 M HA 0.217 4.697 4.480 0.000 0.000 0.356 244 M C 0.430 176.855 176.300 0.209 0.000 1.216 244 M CA -0.419 54.973 55.300 0.155 0.000 1.134 244 M CB 1.128 33.841 32.600 0.188 0.000 1.564 244 M HN 0.056 nan 8.290 nan 0.000 0.463 245 V N 6.914 126.917 119.914 0.148 0.000 2.532 245 V HA 0.779 4.899 4.120 0.000 0.000 0.295 245 V C -0.715 175.445 176.094 0.110 0.000 1.041 245 V CA -0.488 61.893 62.300 0.136 0.000 0.926 245 V CB 1.308 33.188 31.823 0.096 0.000 0.992 245 V HN 0.912 nan 8.190 nan 0.000 0.457 246 I N 2.178 122.796 120.570 0.080 0.000 3.095 246 I HA 0.789 4.959 4.170 0.000 0.000 0.310 246 I C -2.752 173.440 176.117 0.125 0.000 1.196 246 I CA -2.544 58.818 61.300 0.104 0.000 0.985 246 I CB 1.741 39.783 38.000 0.070 0.000 1.250 246 I HN 0.412 nan 8.210 nan 0.000 0.446 247 P HA 0.138 nan 4.420 nan 0.000 0.268 247 P C 0.798 178.186 177.300 0.147 0.000 1.208 247 P CA -0.207 62.945 63.100 0.087 0.000 0.777 247 P CB 0.589 32.280 31.700 -0.016 0.000 0.875 248 T N -1.868 112.737 114.554 0.085 0.000 2.995 248 T HA -0.048 4.302 4.350 0.000 0.000 0.269 248 T C 0.527 175.273 174.700 0.076 0.000 1.091 248 T CA 0.840 62.995 62.100 0.092 0.000 1.128 248 T CB -0.161 68.739 68.868 0.053 0.000 0.891 248 T HN 0.447 nan 8.240 nan 0.000 0.492 249 Q N -0.306 119.502 119.800 0.014 0.000 2.331 249 Q HA 0.645 4.985 4.340 0.000 0.000 0.272 249 Q C -0.740 175.118 176.000 -0.236 0.000 1.062 249 Q CA -0.790 54.960 55.803 -0.089 0.000 0.806 249 Q CB 2.464 31.125 28.738 -0.127 0.000 1.312 249 Q HN 0.512 nan 8.270 nan 0.000 0.431 250 G N 0.807 109.366 108.800 -0.402 0.000 2.608 250 G HA2 0.325 4.285 3.960 0.000 0.000 0.291 250 G HA3 0.325 4.285 3.960 0.000 0.000 0.291 250 G C -1.641 172.860 174.900 -0.665 0.000 1.425 250 G CA -0.579 44.089 45.100 -0.721 0.000 0.787 250 G HN 0.502 nan 8.290 nan 0.000 0.484 251 H N -0.396 118.414 119.070 -0.433 0.000 2.481 251 H HA 0.440 4.996 4.556 0.000 0.000 0.339 251 H C -0.587 174.616 175.328 -0.210 0.000 1.131 251 H CA 0.189 56.121 56.048 -0.192 0.000 1.301 251 H CB 1.551 31.348 29.762 0.057 0.000 1.476 251 H HN 0.193 nan 8.280 nan 0.000 0.529 252 F N 0.230 120.253 119.950 0.122 0.000 2.379 252 F HA 0.462 4.989 4.527 0.000 0.000 0.332 252 F C 1.033 176.769 175.800 -0.107 0.000 1.096 252 F CA -0.069 57.976 58.000 0.075 0.000 1.105 252 F CB 1.715 40.717 39.000 0.004 0.000 1.189 252 F HN 0.551 nan 8.300 nan 0.000 0.515 253 G N 1.930 110.695 108.800 -0.059 0.000 2.692 253 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 253 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 253 G C -2.212 172.575 174.900 -0.188 0.000 1.423 253 G CA -0.672 43.928 45.100 -0.834 0.000 0.843 253 G HN 0.716 nan 8.290 nan 0.000 0.486 254 I N 0.456 120.884 120.570 -0.236 0.000 2.722 254 I HA 0.749 4.919 4.170 0.000 0.000 0.295 254 I C -0.413 175.719 176.117 0.024 0.000 1.161 254 I CA -0.554 60.775 61.300 0.049 0.000 1.032 254 I CB 2.247 40.340 38.000 0.155 0.000 1.244 254 I HN 0.865 nan 8.210 nan 0.000 0.421 255 S N 5.415 121.201 115.700 0.144 0.000 2.638 255 S HA 1.015 5.485 4.470 0.000 0.000 0.274 255 S C -1.065 173.593 174.600 0.096 0.000 1.157 255 S CA -0.238 58.067 58.200 0.174 0.000 0.826 255 S CB 1.985 65.403 63.200 0.363 0.000 1.139 255 S HN 1.240 nan 8.310 nan 0.000 0.474 256 A N 0.103 122.955 122.820 0.054 0.000 2.599 256 A HA 1.023 5.343 4.320 0.000 0.000 0.290 256 A C -0.912 176.619 177.584 -0.088 0.000 1.101 256 A CA -0.494 51.499 52.037 -0.073 0.000 0.674 256 A CB 0.789 19.618 19.000 -0.284 0.000 1.277 256 A HN 2.333 nan 8.150 nan 0.000 0.419 257 A N -0.248 122.462 122.820 -0.183 0.000 2.604 257 A HA 0.917 5.238 4.320 0.000 0.000 0.295 257 A C -0.345 177.173 177.584 -0.110 0.000 1.067 257 A CA 0.188 52.156 52.037 -0.115 0.000 0.683 257 A CB 1.099 20.052 19.000 -0.079 0.000 1.281 257 A HN 2.257 nan 8.150 nan 0.000 0.407 258 T N -1.018 113.518 114.554 -0.030 0.000 2.932 258 T HA 0.828 5.178 4.350 0.000 0.000 0.289 258 T C 0.495 175.190 174.700 -0.009 0.000 1.039 258 T CA 0.099 62.226 62.100 0.045 0.000 1.024 258 T CB 1.767 70.683 68.868 0.081 0.000 1.090 258 T HN 1.608 nan 8.240 nan 0.000 0.496 259 G N 0.231 109.018 108.800 -0.022 0.000 3.414 259 G HA2 0.546 4.506 3.960 0.000 0.000 0.196 259 G HA3 0.546 4.506 3.960 0.000 0.000 0.196 259 G C 1.105 175.963 174.900 -0.070 0.000 1.486 259 G CA -0.044 45.010 45.100 -0.078 0.000 0.811 259 G HN 0.991 nan 8.290 nan 0.000 0.704 260 G N -0.262 108.469 108.800 -0.114 0.000 2.394 260 G HA2 0.150 4.110 3.960 0.000 0.000 0.215 260 G HA3 0.150 4.110 3.960 0.000 0.000 0.215 260 G C 0.710 175.583 174.900 -0.046 0.000 1.165 260 G CA 0.240 45.293 45.100 -0.078 0.000 0.784 260 G HN 0.313 nan 8.290 nan 0.000 0.535 261 L N 0.729 121.915 121.223 -0.062 0.000 2.357 261 L HA 0.649 4.989 4.340 0.000 0.000 0.273 261 L C 0.015 176.907 176.870 0.038 0.000 1.080 261 L CA -0.682 54.161 54.840 0.005 0.000 0.803 261 L CB 1.926 44.008 42.059 0.039 0.000 1.174 261 L HN 0.125 nan 8.230 nan 0.000 0.443 262 A N 1.843 124.702 122.820 0.065 0.000 2.385 262 A HA 0.583 4.903 4.320 0.000 0.000 0.290 262 A C -1.348 176.295 177.584 0.099 0.000 1.094 262 A CA -0.744 51.353 52.037 0.099 0.000 0.729 262 A CB 0.800 19.844 19.000 0.074 0.000 1.194 262 A HN 0.603 nan 8.150 nan 0.000 0.442 263 D N 1.083 121.562 120.400 0.131 0.000 2.277 263 D HA 0.298 4.938 4.640 0.000 0.000 0.250 263 D C -0.714 175.604 176.300 0.031 0.000 1.032 263 D CA -0.068 53.931 54.000 -0.002 0.000 0.947 263 D CB 1.224 41.906 40.800 -0.196 0.000 1.159 263 D HN 0.481 nan 8.370 nan 0.000 0.460 264 D N 0.767 121.157 120.400 -0.017 0.000 2.348 264 D HA 0.095 4.735 4.640 0.000 0.000 0.253 264 D C -0.140 176.135 176.300 -0.042 0.000 1.161 264 D CA 0.251 54.276 54.000 0.041 0.000 0.876 264 D CB 0.594 41.411 40.800 0.029 0.000 1.160 264 D HN 0.264 nan 8.370 nan 0.000 0.459 265 H N 2.391 121.506 119.070 0.076 0.000 2.638 265 H HA 0.240 4.797 4.556 0.000 0.000 0.303 265 H C -0.723 174.639 175.328 0.057 0.000 1.034 265 H CA -0.679 55.416 56.048 0.078 0.000 1.225 265 H CB 1.223 31.020 29.762 0.060 0.000 1.394 265 H HN 0.260 nan 8.280 nan 0.000 0.477 266 D N 2.842 123.338 120.400 0.160 0.000 2.375 266 D HA 0.157 4.797 4.640 0.000 0.000 0.247 266 D C -0.336 176.056 176.300 0.154 0.000 1.061 266 D CA -0.548 53.524 54.000 0.120 0.000 0.834 266 D CB 3.385 44.235 40.800 0.083 0.000 1.247 266 D HN 0.211 nan 8.370 nan 0.000 0.489 267 V N 3.148 123.143 119.914 0.135 0.000 2.398 267 V HA 0.146 4.266 4.120 0.000 0.000 0.286 267 V C 0.295 176.509 176.094 0.200 0.000 1.026 267 V CA -0.325 62.091 62.300 0.193 0.000 0.868 267 V CB 1.253 33.211 31.823 0.224 0.000 0.982 267 V HN 0.433 nan 8.190 nan 0.000 0.443 268 L N 5.394 126.715 121.223 0.163 0.000 2.298 268 L HA 0.374 4.714 4.340 0.000 0.000 0.209 268 L C 0.866 177.829 176.870 0.155 0.000 1.084 268 L CA 1.340 56.258 54.840 0.129 0.000 0.816 268 L CB 0.053 42.150 42.059 0.062 0.000 0.967 268 L HN 0.922 nan 8.230 nan 0.000 0.460 269 S N -2.222 113.519 115.700 0.069 0.000 2.552 269 S HA 0.525 4.995 4.470 0.000 0.000 0.272 269 S C -1.281 173.084 174.600 -0.392 0.000 1.150 269 S CA -0.726 57.383 58.200 -0.152 0.000 0.849 269 S CB 1.423 64.589 63.200 -0.056 0.000 1.113 269 S HN -0.096 nan 8.310 nan 0.000 0.458 270 F N 2.053 121.376 119.950 -1.045 0.000 2.612 270 F HA 0.668 5.195 4.527 0.000 0.000 0.332 270 F C -1.665 173.878 175.800 -0.427 0.000 1.167 270 F CA -0.935 56.602 58.000 -0.772 0.000 0.970 270 F CB 1.056 39.338 39.000 -1.198 0.000 1.234 270 F HN 0.690 nan 8.300 nan 0.000 0.453 271 L N 5.854 127.053 121.223 -0.039 0.000 2.325 271 L HA 0.553 4.893 4.340 0.000 0.000 0.281 271 L C -0.267 176.646 176.870 0.071 0.000 1.004 271 L CA -0.547 54.364 54.840 0.117 0.000 0.823 271 L CB 1.970 44.119 42.059 0.150 0.000 1.236 271 L HN 0.471 nan 8.230 nan 0.000 0.415 272 T N 2.576 117.132 114.554 0.004 0.000 2.824 272 T HA 0.682 5.032 4.350 0.000 0.000 0.280 272 T C -0.702 173.803 174.700 -0.326 0.000 0.995 272 T CA -0.222 61.829 62.100 -0.082 0.000 1.009 272 T CB 0.957 69.795 68.868 -0.050 0.000 0.955 272 T HN 0.112 nan 8.240 nan 0.000 0.452 273 F N 1.241 121.208 119.950 0.029 0.000 2.565 273 F HA 0.458 4.985 4.527 0.000 0.000 0.313 273 F C 0.305 176.018 175.800 -0.145 0.000 1.091 273 F CA -1.058 56.934 58.000 -0.012 0.000 0.915 273 F CB 2.087 41.108 39.000 0.035 0.000 1.208 273 F HN 0.333 nan 8.300 nan 0.000 0.453 274 Q N 3.444 123.170 119.800 -0.123 0.000 2.257 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.255 274 Q C -1.565 174.359 176.000 -0.126 0.000 0.920 274 Q CA -0.596 55.024 55.803 -0.306 0.000 0.927 274 Q CB 1.278 29.607 28.738 -0.683 0.000 1.229 274 Q HN 0.684 nan 8.270 nan 0.000 0.433 275 L N 2.751 123.920 121.223 -0.091 0.000 2.307 275 L HA 0.543 4.883 4.340 0.000 0.000 0.284 275 L C -0.108 176.693 176.870 -0.116 0.000 1.023 275 L CA -0.678 54.035 54.840 -0.211 0.000 0.810 275 L CB 1.853 43.734 42.059 -0.296 0.000 1.231 275 L HN 0.570 nan 8.230 nan 0.000 0.423 276 T N 1.439 115.896 114.554 -0.163 0.000 2.912 276 T HA 0.477 4.828 4.350 0.000 0.000 0.288 276 T C -0.387 174.385 174.700 0.120 0.000 1.030 276 T CA -0.286 61.773 62.100 -0.069 0.000 1.020 276 T CB 2.126 70.848 68.868 -0.243 0.000 1.056 276 T HN 0.801 nan 8.240 nan 0.000 0.480 277 E N 0.000 120.256 120.200 0.093 0.000 2.725 277 E HA 0.000 4.350 4.350 0.000 0.000 0.291 277 E CA 0.000 56.485 56.400 0.141 0.000 0.976 277 E CB 0.000 29.811 29.700 0.185 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440