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 2z7f_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGRRARPH AWPFMVSLQL RXGGHFcGAT LIAPNFVMSA AHcVANVRAR DATA SEQUENCE VVLGAHNLSR REPTRQVFAV QRIFENGXYD XXPLLNDIVI LQLNGSATIN DATA SEQUENCE ANVQVAQLPA QGRRLGNGVQ cLAMGWGLLG XRNRGIASVL QELNVXTVVT DATA SEQUENCE SLcXXXXXXX XRRSNVcTLV GRAGVcFGDS GSPLVcXXNG XXLIHGIASF DATA SEQUENCE VRGGcAGLYP DAFAPVAQFV NWIDSIIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.108 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.041 0.000 1.214 17 V N 4.647 124.551 119.914 -0.016 0.000 2.432 17 V HA 0.640 4.760 4.120 0.000 0.000 0.275 17 V C 1.209 177.301 176.094 -0.003 0.000 1.043 17 V CA 0.763 63.061 62.300 -0.004 0.000 0.925 17 V CB 1.115 32.936 31.823 -0.003 0.000 0.985 17 V HN 1.141 nan 8.190 nan 0.000 0.466 18 G N 3.643 112.444 108.800 0.002 0.000 2.136 18 G HA2 -0.153 3.808 3.960 0.000 0.000 0.242 18 G HA3 -0.153 3.808 3.960 0.000 0.000 0.242 18 G C 0.486 175.386 174.900 0.000 0.000 0.989 18 G CA 0.207 45.309 45.100 0.003 0.000 0.682 18 G HN 1.255 nan 8.290 nan 0.000 0.522 19 G N -0.387 108.411 108.800 -0.003 0.000 2.695 19 G HA2 0.850 4.810 3.960 0.000 0.000 0.213 19 G HA3 0.850 4.810 3.960 0.000 0.000 0.213 19 G C 0.143 175.043 174.900 0.001 0.000 1.406 19 G CA -0.120 44.977 45.100 -0.005 0.000 1.049 19 G HN 1.180 nan 8.290 nan 0.000 0.573 20 R N -1.397 119.106 120.500 0.004 0.000 2.799 20 R HA 0.556 4.896 4.340 0.000 0.000 0.270 20 R C -0.892 175.418 176.300 0.017 0.000 1.010 20 R CA -1.000 55.109 56.100 0.014 0.000 0.916 20 R CB 1.546 31.861 30.300 0.024 0.000 1.228 20 R HN 0.375 nan 8.270 nan 0.000 0.469 21 R N 0.788 121.302 120.500 0.023 0.000 2.522 21 R HA 0.224 4.564 4.340 0.000 0.000 0.284 21 R C 0.093 176.438 176.300 0.074 0.000 1.032 21 R CA 0.362 56.482 56.100 0.034 0.000 1.049 21 R CB 0.762 31.087 30.300 0.041 0.000 0.956 21 R HN 0.691 nan 8.270 nan 0.000 0.422 22 A N 3.746 126.632 122.820 0.110 0.000 2.425 22 A HA 0.151 4.471 4.320 0.000 0.000 0.242 22 A C 0.145 177.793 177.584 0.107 0.000 1.077 22 A CA -0.392 51.738 52.037 0.155 0.000 0.781 22 A CB 0.416 19.545 19.000 0.215 0.000 1.020 22 A HN 0.547 nan 8.150 nan 0.000 0.494 23 R N 0.974 121.440 120.500 -0.057 0.000 2.590 23 R HA 0.207 4.547 4.340 0.000 0.000 0.274 23 R C -2.604 173.440 176.300 -0.426 0.000 1.061 23 R CA -1.846 54.146 56.100 -0.180 0.000 1.081 23 R CB -0.598 29.585 30.300 -0.195 0.000 0.984 23 R HN 0.417 nan 8.270 nan 0.000 0.448 24 P HA -0.043 nan 4.420 nan 0.000 0.261 24 P C -0.554 176.325 177.300 -0.703 0.000 1.183 24 P CA 0.671 63.015 63.100 -1.260 0.000 0.761 24 P CB 0.187 31.426 31.700 -0.769 0.000 0.785 25 H N 1.047 119.889 119.070 -0.380 0.000 2.958 25 H HA -0.217 4.339 4.556 0.000 0.000 0.274 25 H C 1.297 176.402 175.328 -0.372 0.000 1.184 25 H CA 0.773 56.675 56.048 -0.243 0.000 1.143 25 H CB -1.980 27.682 29.762 -0.167 0.000 1.297 25 H HN 0.571 nan 8.280 nan 0.000 0.356 26 A N -0.381 122.120 122.820 -0.532 0.000 2.019 26 A HA -0.054 4.266 4.320 0.000 0.000 0.219 26 A C 0.935 177.745 177.584 -1.289 0.000 1.164 26 A CA 1.283 52.721 52.037 -0.998 0.000 0.644 26 A CB -0.249 17.965 19.000 -1.311 0.000 0.805 26 A HN 0.431 nan 8.150 nan 0.000 0.449 27 W N -0.637 120.498 121.300 -0.276 0.000 2.291 27 W HA 0.374 5.034 4.660 0.000 0.000 0.288 27 W C -2.105 173.979 176.519 -0.726 0.000 0.976 27 W CA -1.873 55.072 57.345 -0.667 0.000 1.744 27 W CB 0.724 29.752 29.460 -0.721 0.000 1.815 27 W HN 0.102 nan 8.180 nan 0.000 0.396 28 P HA -0.169 nan 4.420 nan 0.000 0.234 28 P C 0.847 178.144 177.300 -0.006 0.000 1.167 28 P CA 0.949 64.001 63.100 -0.081 0.000 0.763 28 P CB -0.170 31.534 31.700 0.006 0.000 0.835 29 F N -2.735 117.324 119.950 0.182 0.000 2.776 29 F HA 0.390 4.917 4.527 0.000 0.000 0.300 29 F C 0.932 176.830 175.800 0.163 0.000 1.116 29 F CA -1.153 56.936 58.000 0.148 0.000 1.375 29 F CB -1.214 37.857 39.000 0.119 0.000 1.109 29 F HN -0.269 nan 8.300 nan 0.000 0.585 30 M N 2.501 122.082 119.600 -0.031 0.000 2.217 30 M HA 0.443 4.923 4.480 0.000 0.000 0.352 30 M C -1.086 175.387 176.300 0.289 0.000 1.376 30 M CA -0.264 55.115 55.300 0.131 0.000 1.107 30 M CB 0.685 33.254 32.600 -0.051 0.000 1.723 30 M HN -0.029 nan 8.290 nan 0.000 0.461 31 V N 3.994 124.114 119.914 0.343 0.000 2.680 31 V HA 0.613 4.733 4.120 0.000 0.000 0.309 31 V C -0.604 175.741 176.094 0.419 0.000 1.052 31 V CA -0.847 61.654 62.300 0.334 0.000 0.908 31 V CB 2.066 34.018 31.823 0.215 0.000 1.001 31 V HN 0.838 nan 8.190 nan 0.000 0.431 32 S N 4.572 120.435 115.700 0.273 0.000 2.433 32 S HA 0.664 5.134 4.470 0.000 0.000 0.310 32 S C -0.769 173.821 174.600 -0.017 0.000 1.097 32 S CA -0.579 57.710 58.200 0.148 0.000 1.103 32 S CB 0.295 63.393 63.200 -0.170 0.000 0.992 32 S HN 0.552 nan 8.310 nan 0.000 0.469 33 L N 5.223 126.315 121.223 -0.219 0.000 2.276 33 L HA 0.500 4.840 4.340 0.000 0.000 0.286 33 L C 0.194 176.856 176.870 -0.347 0.000 1.061 33 L CA -0.374 54.263 54.840 -0.339 0.000 0.807 33 L CB 1.088 42.750 42.059 -0.663 0.000 1.177 33 L HN 0.612 nan 8.230 nan 0.000 0.429 34 Q N 4.427 124.275 119.800 0.080 0.000 2.375 34 Q HA 0.674 5.014 4.340 0.000 0.000 0.271 34 Q C -1.321 174.877 176.000 0.330 0.000 1.074 34 Q CA -0.817 55.126 55.803 0.233 0.000 0.808 34 Q CB 3.342 32.132 28.738 0.087 0.000 1.327 34 Q HN 0.515 nan 8.270 nan 0.000 0.441 35 L N 2.119 123.497 121.223 0.259 0.000 2.362 35 L HA 0.582 4.922 4.340 0.000 0.000 0.275 35 L C -0.180 176.709 176.870 0.032 0.000 0.998 35 L CA -0.633 54.238 54.840 0.051 0.000 0.820 35 L CB 1.655 43.617 42.059 -0.161 0.000 1.270 35 L HN 0.622 nan 8.230 nan 0.000 0.415 39 G N 0.030 108.866 108.800 0.059 0.000 2.470 39 G HA2 0.510 4.470 3.960 0.000 0.000 0.320 39 G HA3 0.510 4.470 3.960 0.000 0.000 0.320 39 G C -0.704 174.289 174.900 0.154 0.000 1.245 39 G CA -0.726 44.426 45.100 0.086 0.000 0.935 39 G HN 0.426 nan 8.290 nan 0.000 0.476 40 H N 1.601 120.681 119.070 0.018 0.000 3.034 40 H HA 0.183 4.739 4.556 0.000 0.000 0.324 40 H C 0.690 176.109 175.328 0.151 0.000 1.015 40 H CA 0.679 56.731 56.048 0.007 0.000 1.429 40 H CB 0.372 30.075 29.762 -0.100 0.000 1.429 40 H HN 0.487 nan 8.280 nan 0.000 0.585 41 F N 1.157 120.834 119.950 -0.456 0.000 2.834 41 F HA 0.428 4.955 4.527 0.000 0.000 0.332 41 F C -0.473 175.123 175.800 -0.340 0.000 1.056 41 F CA -0.644 57.196 58.000 -0.266 0.000 1.178 41 F CB 0.175 39.114 39.000 -0.100 0.000 1.037 41 F HN 0.442 nan 8.300 nan 0.000 0.580 42 c N 0.907 118.756 118.600 -1.253 0.000 3.239 42 c HA 0.727 5.297 4.570 0.000 0.000 0.329 42 c C 0.670 174.486 174.090 -0.458 0.000 1.252 42 c CA -0.688 55.228 56.329 -0.689 0.000 1.323 42 c CB 1.081 43.215 42.510 -0.627 0.000 1.663 42 c HN 0.694 nan 8.230 nan 0.000 0.487 43 G N 0.606 109.402 108.800 -0.007 0.000 2.547 43 G HA2 0.813 4.774 3.960 0.000 0.000 0.291 43 G HA3 0.813 4.774 3.960 0.000 0.000 0.291 43 G C -0.511 174.421 174.900 0.052 0.000 1.211 43 G CA 0.490 45.695 45.100 0.176 0.000 0.950 43 G HN 1.560 nan 8.290 nan 0.000 0.504 44 A N -1.192 121.705 122.820 0.128 0.000 2.564 44 A HA 0.826 5.146 4.320 0.000 0.000 0.291 44 A C -0.667 177.016 177.584 0.166 0.000 1.102 44 A CA -0.548 51.549 52.037 0.100 0.000 0.660 44 A CB 1.216 20.252 19.000 0.061 0.000 1.283 44 A HN 0.930 nan 8.150 nan 0.000 0.430 45 T N 0.941 115.584 114.554 0.149 0.000 2.881 45 T HA 0.506 4.856 4.350 0.000 0.000 0.290 45 T C -0.945 173.851 174.700 0.160 0.000 1.000 45 T CA -0.304 61.916 62.100 0.200 0.000 0.978 45 T CB 1.215 70.158 68.868 0.124 0.000 0.997 45 T HN 0.763 nan 8.240 nan 0.000 0.443 46 L N 5.215 126.565 121.223 0.212 0.000 2.369 46 L HA 0.437 4.777 4.340 0.000 0.000 0.279 46 L C 0.799 177.734 176.870 0.108 0.000 1.108 46 L CA 0.178 55.110 54.840 0.154 0.000 0.852 46 L CB -0.065 42.098 42.059 0.174 0.000 1.169 46 L HN 0.784 nan 8.230 nan 0.000 0.452 47 I N 2.066 122.676 120.570 0.066 0.000 4.227 47 I HA 0.694 4.865 4.170 0.000 0.000 0.334 47 I C 0.417 176.541 176.117 0.011 0.000 1.341 47 I CA 0.074 61.379 61.300 0.009 0.000 1.123 47 I CB 0.250 38.224 38.000 -0.044 0.000 1.097 47 I HN 0.568 nan 8.210 nan 0.000 0.399 48 A N 0.981 123.843 122.820 0.070 0.000 2.599 48 A HA 0.651 4.971 4.320 0.000 0.000 0.290 48 A C -2.448 175.169 177.584 0.055 0.000 1.101 48 A CA -0.876 51.210 52.037 0.082 0.000 0.674 48 A CB 0.355 19.461 19.000 0.178 0.000 1.277 48 A HN -0.121 nan 8.150 nan 0.000 0.419 49 P HA -0.104 nan 4.420 nan 0.000 0.219 49 P C 0.521 177.709 177.300 -0.186 0.000 1.146 49 P CA 1.832 64.898 63.100 -0.057 0.000 0.808 49 P CB 0.106 31.782 31.700 -0.041 0.000 0.779 50 N N -2.031 116.562 118.700 -0.178 0.000 2.291 50 N HA 0.101 4.842 4.740 0.000 0.000 0.244 50 N C -0.749 174.415 175.510 -0.577 0.000 1.216 50 N CA -0.258 52.541 53.050 -0.419 0.000 0.879 50 N CB -0.127 38.094 38.487 -0.443 0.000 1.167 50 N HN 0.046 nan 8.380 nan 0.000 0.515 51 F N 0.459 120.327 119.950 -0.136 0.000 2.581 51 F HA 0.506 5.033 4.527 0.000 0.000 0.311 51 F C -0.009 175.746 175.800 -0.074 0.000 1.113 51 F CA -1.178 56.758 58.000 -0.107 0.000 0.935 51 F CB 2.145 41.055 39.000 -0.150 0.000 1.232 51 F HN -0.108 nan 8.300 nan 0.000 0.445 52 V N 1.277 121.276 119.914 0.141 0.000 3.019 52 V HA 0.823 4.943 4.120 0.000 0.000 0.317 52 V C -0.530 175.622 176.094 0.097 0.000 1.094 52 V CA -1.058 61.305 62.300 0.105 0.000 1.000 52 V CB 1.979 33.854 31.823 0.086 0.000 1.060 52 V HN 0.817 nan 8.190 nan 0.000 0.443 53 M N 1.935 121.576 119.600 0.068 0.000 2.465 53 M HA 0.898 5.378 4.480 0.000 0.000 0.316 53 M C -0.498 175.827 176.300 0.042 0.000 1.121 53 M CA -0.208 55.123 55.300 0.052 0.000 0.934 53 M CB 2.048 34.666 32.600 0.029 0.000 1.692 53 M HN 0.813 nan 8.290 nan 0.000 0.444 54 S N 1.215 116.927 115.700 0.019 0.000 2.880 54 S HA 0.918 5.388 4.470 0.000 0.000 0.308 54 S C -1.335 173.221 174.600 -0.072 0.000 1.195 54 S CA -0.368 57.818 58.200 -0.023 0.000 0.866 54 S CB 1.690 64.861 63.200 -0.050 0.000 1.254 54 S HN 1.082 nan 8.310 nan 0.000 0.571 55 A N 0.784 123.511 122.820 -0.155 0.000 2.363 55 A HA 0.688 5.008 4.320 0.000 0.000 0.270 55 A C 1.240 178.616 177.584 -0.346 0.000 1.121 55 A CA 0.250 52.135 52.037 -0.254 0.000 0.800 55 A CB 0.152 18.896 19.000 -0.425 0.000 1.052 55 A HN 1.306 nan 8.150 nan 0.000 0.493 56 A N 1.559 124.140 122.820 -0.398 0.000 1.940 56 A HA -0.186 4.134 4.320 0.000 0.000 0.219 56 A C 1.823 179.036 177.584 -0.619 0.000 1.176 56 A CA 1.859 53.537 52.037 -0.597 0.000 0.631 56 A CB -1.059 17.312 19.000 -1.049 0.000 0.814 56 A HN 1.104 nan 8.150 nan 0.000 0.446 57 H N -1.804 116.990 119.070 -0.461 0.000 2.491 57 H HA -0.101 4.455 4.556 0.000 0.000 0.290 57 H C 1.963 177.299 175.328 0.013 0.000 1.050 57 H CA 1.343 57.319 56.048 -0.121 0.000 1.309 57 H CB -0.793 29.027 29.762 0.097 0.000 1.392 57 H HN 0.430 nan 8.280 nan 0.000 0.554 58 c N 1.336 119.743 118.600 -0.322 0.000 2.425 58 c HA -0.082 4.488 4.570 0.000 0.000 0.277 58 c C 2.840 177.044 174.090 0.189 0.000 1.280 58 c CA 1.217 57.543 56.329 -0.004 0.000 1.744 58 c CB -0.638 41.813 42.510 -0.098 0.000 1.989 58 c HN 0.723 nan 8.230 nan 0.000 0.491 59 V N -1.835 118.119 119.914 0.067 0.000 3.528 59 V HA 0.472 4.593 4.120 0.000 0.000 0.294 59 V C 1.992 178.111 176.094 0.042 0.000 1.404 59 V CA 0.985 63.337 62.300 0.087 0.000 1.065 59 V CB -0.890 30.986 31.823 0.089 0.000 0.904 59 V HN 0.270 nan 8.190 nan 0.000 0.435 60 A N 1.388 124.233 122.820 0.041 0.000 1.933 60 A HA -0.044 4.276 4.320 0.000 0.000 0.218 60 A C 1.390 179.019 177.584 0.076 0.000 1.175 60 A CA 1.906 53.994 52.037 0.085 0.000 0.628 60 A CB -0.474 18.644 19.000 0.196 0.000 0.814 60 A HN 0.603 nan 8.150 nan 0.000 0.444 61 N N -0.868 117.866 118.700 0.056 0.000 2.696 61 N HA 0.408 5.148 4.740 0.000 0.000 0.308 61 N C -0.168 175.326 175.510 -0.027 0.000 1.915 61 N CA 0.166 53.231 53.050 0.026 0.000 0.906 61 N CB 1.542 40.053 38.487 0.040 0.000 1.284 61 N HN 0.138 nan 8.380 nan 0.000 0.488 62 V N -0.665 119.247 119.914 -0.003 0.000 3.071 62 V HA 0.094 4.214 4.120 0.000 0.000 0.244 62 V C 1.734 177.844 176.094 0.025 0.000 1.644 62 V CA 0.071 62.385 62.300 0.023 0.000 1.090 62 V CB 0.521 32.362 31.823 0.029 0.000 0.981 62 V HN 0.194 nan 8.190 nan 0.000 0.422 63 R N 1.437 121.943 120.500 0.010 0.000 2.293 63 R HA 0.129 4.469 4.340 0.000 0.000 0.219 63 R C 0.985 177.292 176.300 0.012 0.000 1.091 63 R CA 1.029 57.135 56.100 0.011 0.000 1.004 63 R CB -0.046 30.256 30.300 0.002 0.000 0.865 63 R HN 0.439 nan 8.270 nan 0.000 0.469 64 A N 1.906 124.730 122.820 0.006 0.000 3.000 64 A HA 0.358 4.678 4.320 0.000 0.000 0.315 64 A C -0.534 177.066 177.584 0.027 0.000 1.434 64 A CA -0.425 51.613 52.037 0.002 0.000 1.108 64 A CB 0.149 19.133 19.000 -0.027 0.000 1.171 64 A HN 0.120 nan 8.150 nan 0.000 0.524 65 R N 0.605 121.184 120.500 0.131 0.000 2.563 65 R HA 0.336 4.676 4.340 0.000 0.000 0.262 65 R C -1.790 174.571 176.300 0.101 0.000 1.128 65 R CA -0.698 55.460 56.100 0.097 0.000 0.969 65 R CB 2.084 32.420 30.300 0.061 0.000 1.251 65 R HN 0.206 nan 8.270 nan 0.000 0.442 66 V N 3.589 123.574 119.914 0.119 0.000 2.333 66 V HA 0.271 4.391 4.120 0.000 0.000 0.274 66 V C -0.009 176.172 176.094 0.146 0.000 1.028 66 V CA -0.647 61.731 62.300 0.131 0.000 0.851 66 V CB 1.499 33.421 31.823 0.164 0.000 1.000 66 V HN 0.432 nan 8.190 nan 0.000 0.456 67 V N 7.286 127.260 119.914 0.101 0.000 2.328 67 V HA 0.454 4.574 4.120 0.000 0.000 0.278 67 V C 0.015 176.189 176.094 0.134 0.000 1.021 67 V CA -0.355 61.995 62.300 0.083 0.000 0.838 67 V CB 1.228 33.054 31.823 0.005 0.000 0.999 67 V HN 0.626 nan 8.190 nan 0.000 0.447 68 L N 3.525 124.848 121.223 0.168 0.000 2.344 68 L HA 0.774 5.114 4.340 0.000 0.000 0.272 68 L C 1.291 178.265 176.870 0.174 0.000 1.035 68 L CA -0.334 54.623 54.840 0.195 0.000 0.807 68 L CB 1.350 43.543 42.059 0.224 0.000 1.237 68 L HN 0.810 nan 8.230 nan 0.000 0.442 69 G N 1.091 110.013 108.800 0.204 0.000 2.153 69 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 69 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 69 G C 0.218 175.315 174.900 0.327 0.000 0.994 69 G CA 0.155 45.383 45.100 0.212 0.000 0.698 69 G HN 0.952 nan 8.290 nan 0.000 0.521 70 A N -0.915 122.100 122.820 0.324 0.000 2.302 70 A HA 0.800 5.120 4.320 0.000 0.000 0.285 70 A C 0.751 178.622 177.584 0.479 0.000 1.105 70 A CA 0.696 52.915 52.037 0.304 0.000 0.816 70 A CB 0.742 19.777 19.000 0.059 0.000 1.067 70 A HN 0.697 nan 8.150 nan 0.000 0.489 71 H N 0.530 119.739 119.070 0.231 0.000 1.955 71 H HA 0.141 4.697 4.556 0.000 0.000 0.196 71 H C -0.469 175.048 175.328 0.316 0.000 0.891 71 H CA 0.001 56.171 56.048 0.204 0.000 1.001 71 H CB 0.548 30.198 29.762 -0.187 0.000 1.195 71 H HN 0.646 nan 8.280 nan 0.000 0.384 72 N N 2.029 120.765 118.700 0.060 0.000 2.501 72 N HA 0.116 4.856 4.740 0.000 0.000 0.245 72 N C 0.799 176.269 175.510 -0.067 0.000 0.974 72 N CA -0.146 52.889 53.050 -0.025 0.000 0.941 72 N CB 1.053 39.542 38.487 0.003 0.000 1.122 72 N HN 0.381 nan 8.380 nan 0.000 0.507 73 L N 1.532 122.643 121.223 -0.187 0.000 2.456 73 L HA -0.037 4.303 4.340 0.000 0.000 0.224 73 L C 1.346 178.132 176.870 -0.140 0.000 1.148 73 L CA 0.653 55.323 54.840 -0.284 0.000 0.825 73 L CB -0.074 41.683 42.059 -0.503 0.000 0.937 73 L HN 0.424 nan 8.230 nan 0.000 0.450 74 S N -0.921 114.731 115.700 -0.079 0.000 2.575 74 S HA 0.151 4.621 4.470 0.000 0.000 0.215 74 S C 0.655 175.241 174.600 -0.023 0.000 0.966 74 S CA 0.057 58.232 58.200 -0.041 0.000 0.911 74 S CB 0.095 63.281 63.200 -0.023 0.000 0.780 74 S HN 0.344 nan 8.310 nan 0.000 0.514 75 R N 1.148 121.636 120.500 -0.020 0.000 2.778 75 R HA 0.445 4.785 4.340 0.000 0.000 0.277 75 R C -0.498 175.801 176.300 -0.001 0.000 0.977 75 R CA -0.836 55.264 56.100 -0.000 0.000 0.950 75 R CB 1.141 31.453 30.300 0.021 0.000 1.165 75 R HN 0.065 nan 8.270 nan 0.000 0.474 76 R N 2.014 122.517 120.500 0.004 0.000 2.401 76 R HA 0.068 4.408 4.340 0.000 0.000 0.299 76 R C -0.491 175.823 176.300 0.022 0.000 1.064 76 R CA 0.339 56.443 56.100 0.005 0.000 1.000 76 R CB 0.541 30.842 30.300 0.002 0.000 0.973 76 R HN 0.579 nan 8.270 nan 0.000 0.438 77 E N 4.163 124.379 120.200 0.028 0.000 2.218 77 E HA 0.181 4.531 4.350 0.000 0.000 0.263 77 E C -1.796 174.828 176.600 0.039 0.000 0.879 77 E CA -1.912 54.521 56.400 0.055 0.000 0.762 77 E CB 2.045 31.805 29.700 0.099 0.000 1.166 77 E HN 0.306 nan 8.360 nan 0.000 0.415 78 P HA -0.132 nan 4.420 nan 0.000 0.223 78 P C 1.295 178.596 177.300 0.001 0.000 1.151 78 P CA 0.998 64.104 63.100 0.009 0.000 0.787 78 P CB 0.004 31.706 31.700 0.004 0.000 0.788 79 T N -3.591 110.969 114.554 0.010 0.000 3.098 79 T HA -0.001 4.349 4.350 0.000 0.000 0.266 79 T C 0.970 175.675 174.700 0.009 0.000 1.145 79 T CA 0.198 62.280 62.100 -0.031 0.000 1.092 79 T CB -0.504 68.303 68.868 -0.102 0.000 0.908 79 T HN 0.067 nan 8.240 nan 0.000 0.526 80 R N 1.381 121.901 120.500 0.033 0.000 2.539 80 R HA 0.450 4.790 4.340 0.000 0.000 0.275 80 R C -0.190 176.116 176.300 0.009 0.000 1.077 80 R CA -0.099 56.025 56.100 0.040 0.000 1.097 80 R CB 0.524 30.842 30.300 0.029 0.000 1.018 80 R HN 0.473 nan 8.270 nan 0.000 0.483 81 Q N 1.249 121.067 119.800 0.031 0.000 2.337 81 Q HA 0.428 4.768 4.340 0.000 0.000 0.270 81 Q C -1.313 174.651 176.000 -0.059 0.000 1.043 81 Q CA -0.787 54.998 55.803 -0.030 0.000 0.794 81 Q CB 2.924 31.722 28.738 0.099 0.000 1.281 81 Q HN 0.276 nan 8.270 nan 0.000 0.446 82 V N 3.122 122.864 119.914 -0.286 0.000 2.540 82 V HA 0.597 4.717 4.120 0.000 0.000 0.302 82 V C -0.908 174.888 176.094 -0.497 0.000 1.035 82 V CA -0.604 61.568 62.300 -0.215 0.000 0.873 82 V CB 0.862 32.609 31.823 -0.127 0.000 0.992 82 V HN 0.603 nan 8.190 nan 0.000 0.428 83 F N 1.597 121.553 119.950 0.011 0.000 2.611 83 F HA 0.867 5.394 4.527 0.000 0.000 0.324 83 F C 0.491 176.296 175.800 0.009 0.000 1.061 83 F CA -0.686 57.316 58.000 0.004 0.000 0.954 83 F CB 1.949 40.947 39.000 -0.003 0.000 1.301 83 F HN 0.597 nan 8.300 nan 0.000 0.482 84 A N 0.529 123.476 122.820 0.211 0.000 2.269 84 A HA 0.783 5.103 4.320 0.000 0.000 0.327 84 A C -1.141 176.511 177.584 0.113 0.000 1.112 84 A CA -0.693 51.419 52.037 0.124 0.000 0.865 84 A CB 0.891 19.938 19.000 0.078 0.000 1.227 84 A HN 0.487 nan 8.150 nan 0.000 0.498 85 V N 1.123 121.084 119.914 0.079 0.000 2.461 85 V HA 0.154 4.274 4.120 0.000 0.000 0.275 85 V C 1.007 177.121 176.094 0.033 0.000 1.047 85 V CA 0.232 62.565 62.300 0.056 0.000 0.955 85 V CB 0.996 32.858 31.823 0.065 0.000 0.988 85 V HN 1.088 nan 8.190 nan 0.000 0.471 86 Q N 4.156 123.962 119.800 0.011 0.000 2.304 86 Q HA 0.245 4.585 4.340 0.000 0.000 0.204 86 Q C 0.573 176.568 176.000 -0.009 0.000 0.936 86 Q CA 1.253 57.055 55.803 -0.002 0.000 0.878 86 Q CB 0.495 29.218 28.738 -0.024 0.000 0.983 86 Q HN 0.735 nan 8.270 nan 0.000 0.516 87 R N -0.424 120.080 120.500 0.006 0.000 2.740 87 R HA 0.543 4.883 4.340 0.000 0.000 0.273 87 R C -1.442 174.841 176.300 -0.028 0.000 0.998 87 R CA -0.749 55.320 56.100 -0.052 0.000 0.900 87 R CB 2.019 32.282 30.300 -0.061 0.000 1.223 87 R HN 0.169 nan 8.270 nan 0.000 0.466 88 I N 1.758 122.211 120.570 -0.194 0.000 2.509 88 I HA 0.533 4.703 4.170 0.000 0.000 0.293 88 I C -1.583 174.381 176.117 -0.255 0.000 1.020 88 I CA -0.749 60.511 61.300 -0.067 0.000 1.088 88 I CB 1.244 39.243 38.000 -0.002 0.000 1.267 88 I HN 0.496 nan 8.210 nan 0.000 0.430 89 F N 5.414 125.458 119.950 0.157 0.000 2.547 89 F HA 0.568 5.095 4.527 0.000 0.000 0.316 89 F C -0.288 175.750 175.800 0.396 0.000 1.121 89 F CA -0.534 57.617 58.000 0.251 0.000 0.911 89 F CB 1.834 40.926 39.000 0.154 0.000 1.179 89 F HN 0.329 nan 8.300 nan 0.000 0.443 90 E N 0.994 121.513 120.200 0.531 0.000 2.383 90 E HA 0.278 4.628 4.350 0.000 0.000 0.275 90 E C -1.337 175.306 176.600 0.071 0.000 0.918 90 E CA -1.073 55.494 56.400 0.278 0.000 0.764 90 E CB 2.574 32.360 29.700 0.144 0.000 1.252 90 E HN 0.405 nan 8.360 nan 0.000 0.449 91 N N 1.040 119.528 118.700 -0.354 0.000 2.723 91 N HA 0.290 5.030 4.740 0.000 0.000 0.290 91 N C -0.553 174.807 175.510 -0.250 0.000 1.882 91 N CA 0.682 53.407 53.050 -0.541 0.000 0.851 91 N CB 0.714 38.287 38.487 -1.524 0.000 1.234 91 N HN 0.809 nan 8.380 nan 0.000 0.491 99 L N 1.820 122.982 121.223 -0.101 0.000 2.861 99 L HA 0.397 4.737 4.340 0.000 0.000 0.290 99 L C -0.080 176.887 176.870 0.162 0.000 1.346 99 L CA -0.147 54.742 54.840 0.082 0.000 0.779 99 L CB 0.740 42.825 42.059 0.044 0.000 1.143 99 L HN 0.182 nan 8.230 nan 0.000 0.548 100 L N 0.111 121.398 121.223 0.107 0.000 2.360 100 L HA 0.400 4.740 4.340 0.000 0.000 0.271 100 L C 0.462 177.462 176.870 0.216 0.000 1.057 100 L CA -0.509 54.424 54.840 0.154 0.000 0.803 100 L CB 1.170 43.276 42.059 0.079 0.000 1.207 100 L HN 0.411 nan 8.230 nan 0.000 0.445 101 N N 0.664 119.515 118.700 0.253 0.000 2.714 101 N HA -0.215 4.525 4.740 0.000 0.000 0.253 101 N C -0.700 174.853 175.510 0.070 0.000 1.024 101 N CA 0.322 53.479 53.050 0.178 0.000 0.726 101 N CB -0.872 37.700 38.487 0.142 0.000 0.908 101 N HN 0.571 nan 8.380 nan 0.000 0.542 102 D N 1.319 121.793 120.400 0.124 0.000 2.713 102 D HA 0.368 5.008 4.640 0.000 0.000 0.229 102 D C -0.514 175.723 176.300 -0.104 0.000 1.136 102 D CA 0.008 54.068 54.000 0.100 0.000 1.010 102 D CB 0.020 40.987 40.800 0.278 0.000 1.084 102 D HN 0.485 nan 8.370 nan 0.000 0.495 103 I N 1.037 121.461 120.570 -0.244 0.000 2.692 103 I HA 0.452 4.623 4.170 0.000 0.000 0.293 103 I C -1.874 174.169 176.117 -0.123 0.000 1.200 103 I CA -0.858 60.300 61.300 -0.236 0.000 1.036 103 I CB 2.034 39.760 38.000 -0.456 0.000 1.258 103 I HN -0.120 nan 8.210 nan 0.000 0.421 104 V N 8.077 127.991 119.914 -0.000 0.000 2.841 104 V HA 0.594 4.714 4.120 0.000 0.000 0.310 104 V C -0.984 175.219 176.094 0.182 0.000 1.090 104 V CA -0.445 61.931 62.300 0.127 0.000 0.930 104 V CB 2.247 34.087 31.823 0.029 0.000 1.014 104 V HN 0.597 nan 8.190 nan 0.000 0.425 105 I N 6.755 127.492 120.570 0.277 0.000 2.377 105 I HA 0.463 4.633 4.170 0.000 0.000 0.293 105 I C -0.792 175.529 176.117 0.340 0.000 0.987 105 I CA -0.593 60.815 61.300 0.180 0.000 1.185 105 I CB 1.690 39.615 38.000 -0.124 0.000 1.341 105 I HN 0.373 nan 8.210 nan 0.000 0.455 106 L N 6.395 127.780 121.223 0.270 0.000 2.316 106 L HA 0.410 4.751 4.340 0.000 0.000 0.280 106 L C -0.175 176.819 176.870 0.207 0.000 1.006 106 L CA -0.470 54.514 54.840 0.240 0.000 0.836 106 L CB 1.576 43.717 42.059 0.135 0.000 1.221 106 L HN 0.605 nan 8.230 nan 0.000 0.418 107 Q N 3.309 123.237 119.800 0.215 0.000 2.314 107 Q HA 0.444 4.784 4.340 0.000 0.000 0.258 107 Q C -0.899 174.985 176.000 -0.193 0.000 0.954 107 Q CA -0.412 55.260 55.803 -0.219 0.000 0.890 107 Q CB 1.097 29.741 28.738 -0.157 0.000 1.210 107 Q HN 0.551 nan 8.270 nan 0.000 0.410 108 L N 2.982 124.006 121.223 -0.332 0.000 2.421 108 L HA 0.198 4.538 4.340 0.000 0.000 0.263 108 L C 1.346 178.122 176.870 -0.157 0.000 1.122 108 L CA -0.715 53.997 54.840 -0.214 0.000 0.804 108 L CB 0.469 42.289 42.059 -0.398 0.000 1.150 108 L HN 0.806 nan 8.230 nan 0.000 0.457 109 N N 0.524 119.227 118.700 0.005 0.000 2.501 109 N HA 0.053 4.793 4.740 0.000 0.000 0.195 109 N C 0.087 175.656 175.510 0.099 0.000 1.213 109 N CA 0.374 53.456 53.050 0.052 0.000 0.864 109 N CB 0.401 38.944 38.487 0.094 0.000 0.999 109 N HN 0.761 nan 8.380 nan 0.000 0.454 110 G N -1.609 107.200 108.800 0.016 0.000 2.489 110 G HA2 0.439 4.399 3.960 0.000 0.000 0.305 110 G HA3 0.439 4.399 3.960 0.000 0.000 0.305 110 G C -1.945 172.768 174.900 -0.311 0.000 1.311 110 G CA -0.603 44.522 45.100 0.042 0.000 0.813 110 G HN 0.087 nan 8.290 nan 0.000 0.480 111 S N -0.249 115.353 115.700 -0.164 0.000 2.478 111 S HA 0.715 5.185 4.470 0.000 0.000 0.312 111 S C 0.505 175.030 174.600 -0.126 0.000 1.094 111 S CA 0.062 58.111 58.200 -0.252 0.000 1.081 111 S CB 1.376 64.517 63.200 -0.099 0.000 1.007 111 S HN 1.377 nan 8.310 nan 0.000 0.475 112 A N 2.821 125.490 122.820 -0.251 0.000 2.520 112 A HA 0.381 4.701 4.320 0.000 0.000 0.235 112 A C 0.512 178.158 177.584 0.104 0.000 1.065 112 A CA 0.073 52.156 52.037 0.076 0.000 0.764 112 A CB -0.189 18.830 19.000 0.031 0.000 1.002 112 A HN 0.659 nan 8.150 nan 0.000 0.502 113 T N 3.913 118.557 114.554 0.149 0.000 2.761 113 T HA 0.322 4.672 4.350 0.000 0.000 0.296 113 T C 0.325 175.064 174.700 0.066 0.000 0.934 113 T CA -0.053 62.098 62.100 0.086 0.000 1.091 113 T CB -0.046 68.866 68.868 0.073 0.000 0.896 113 T HN 0.353 nan 8.240 nan 0.000 0.515 114 I N 5.724 126.322 120.570 0.046 0.000 2.396 114 I HA 0.285 4.455 4.170 0.000 0.000 0.289 114 I C 0.560 176.693 176.117 0.027 0.000 1.056 114 I CA -0.321 61.003 61.300 0.040 0.000 1.365 114 I CB -0.355 37.667 38.000 0.036 0.000 1.407 114 I HN 0.760 nan 8.210 nan 0.000 0.509 115 N N 4.569 123.281 118.700 0.020 0.000 3.506 115 N HA 0.455 5.196 4.740 0.000 0.000 0.331 115 N C 0.477 175.978 175.510 -0.015 0.000 1.631 115 N CA -0.231 52.818 53.050 -0.002 0.000 0.786 115 N CB 0.210 38.688 38.487 -0.014 0.000 2.023 115 N HN 0.247 nan 8.380 nan 0.000 0.621 116 A N -0.400 122.395 122.820 -0.041 0.000 1.940 116 A HA -0.132 4.188 4.320 0.000 0.000 0.219 116 A C 1.241 178.780 177.584 -0.075 0.000 1.176 116 A CA 1.788 53.791 52.037 -0.058 0.000 0.631 116 A CB -1.259 17.694 19.000 -0.079 0.000 0.814 116 A HN 0.740 nan 8.150 nan 0.000 0.446 117 N N -1.822 116.811 118.700 -0.112 0.000 2.282 117 N HA 0.232 4.972 4.740 0.000 0.000 0.185 117 N C -0.939 174.567 175.510 -0.007 0.000 1.099 117 N CA 0.026 52.988 53.050 -0.148 0.000 0.878 117 N CB 1.138 39.373 38.487 -0.420 0.000 0.993 117 N HN 0.182 nan 8.380 nan 0.000 0.481 118 V N 1.622 121.548 119.914 0.019 0.000 2.447 118 V HA 0.350 4.470 4.120 0.000 0.000 0.292 118 V C -0.885 175.258 176.094 0.081 0.000 1.021 118 V CA -0.624 61.720 62.300 0.074 0.000 0.850 118 V CB 1.550 33.426 31.823 0.088 0.000 1.005 118 V HN 0.065 nan 8.190 nan 0.000 0.426 119 Q N 2.550 122.423 119.800 0.120 0.000 2.416 119 Q HA 0.642 4.982 4.340 0.000 0.000 0.281 119 Q C -1.389 174.729 176.000 0.198 0.000 1.067 119 Q CA -0.903 54.982 55.803 0.138 0.000 0.809 119 Q CB 3.314 32.136 28.738 0.141 0.000 1.418 119 Q HN 0.488 nan 8.270 nan 0.000 0.411 120 V N 1.360 121.363 119.914 0.148 0.000 2.583 120 V HA 0.438 4.558 4.120 0.000 0.000 0.287 120 V C 0.174 176.337 176.094 0.115 0.000 1.051 120 V CA -0.262 62.112 62.300 0.125 0.000 1.010 120 V CB 1.118 32.977 31.823 0.060 0.000 0.988 120 V HN 0.874 nan 8.190 nan 0.000 0.478 121 A N 4.786 127.631 122.820 0.040 0.000 2.332 121 A HA 0.488 4.809 4.320 0.000 0.000 0.258 121 A C -0.016 177.475 177.584 -0.155 0.000 1.087 121 A CA -0.318 51.603 52.037 -0.194 0.000 0.802 121 A CB 0.294 19.015 19.000 -0.465 0.000 1.042 121 A HN 0.843 nan 8.150 nan 0.000 0.489 122 Q N 0.020 119.701 119.800 -0.199 0.000 2.282 122 Q HA 0.614 4.954 4.340 0.000 0.000 0.260 122 Q C -1.147 174.742 176.000 -0.184 0.000 0.964 122 Q CA -0.271 55.447 55.803 -0.142 0.000 0.880 122 Q CB 1.805 30.491 28.738 -0.088 0.000 1.286 122 Q HN 0.650 nan 8.270 nan 0.000 0.445 123 L N 3.051 124.179 121.223 -0.158 0.000 2.330 123 L HA 0.626 4.966 4.340 0.000 0.000 0.271 123 L C -2.061 174.695 176.870 -0.190 0.000 1.013 123 L CA -2.191 52.537 54.840 -0.186 0.000 0.816 123 L CB 1.181 43.155 42.059 -0.142 0.000 1.287 123 L HN 0.466 nan 8.230 nan 0.000 0.435 124 P HA 0.222 nan 4.420 nan 0.000 0.277 124 P C -0.843 176.383 177.300 -0.123 0.000 1.271 124 P CA -0.510 62.448 63.100 -0.237 0.000 0.795 124 P CB 0.634 32.051 31.700 -0.471 0.000 1.101 125 A N 0.468 123.248 122.820 -0.068 0.000 2.386 125 A HA 0.156 4.476 4.320 0.000 0.000 0.248 125 A C 0.507 178.069 177.584 -0.036 0.000 1.082 125 A CA -0.121 51.891 52.037 -0.042 0.000 0.789 125 A CB -0.491 18.496 19.000 -0.022 0.000 1.025 125 A HN 0.562 nan 8.150 nan 0.000 0.490 126 Q N 0.551 120.334 119.800 -0.029 0.000 2.269 126 Q HA 0.354 4.694 4.340 0.000 0.000 0.300 126 Q C 1.136 177.120 176.000 -0.027 0.000 1.070 126 Q CA 1.942 57.730 55.803 -0.026 0.000 0.957 126 Q CB -0.103 28.624 28.738 -0.018 0.000 1.131 126 Q HN 2.047 nan 8.270 nan 0.000 0.377 127 G N 3.337 112.114 108.800 -0.038 0.000 2.176 127 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 127 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 127 G C 0.049 174.942 174.900 -0.012 0.000 0.979 127 G CA 0.201 45.279 45.100 -0.037 0.000 0.641 127 G HN 0.740 nan 8.290 nan 0.000 0.530 128 R N 0.982 121.488 120.500 0.010 0.000 2.458 128 R HA 0.492 4.832 4.340 0.000 0.000 0.303 128 R C 0.550 176.886 176.300 0.060 0.000 1.013 128 R CA 0.171 56.298 56.100 0.045 0.000 1.026 128 R CB 0.113 30.468 30.300 0.092 0.000 0.948 128 R HN 0.423 nan 8.270 nan 0.000 0.417 129 R N 4.770 125.286 120.500 0.026 0.000 2.445 129 R HA 0.368 4.708 4.340 0.000 0.000 0.308 129 R C -0.832 175.452 176.300 -0.025 0.000 0.961 129 R CA -0.697 55.408 56.100 0.008 0.000 0.862 129 R CB 0.879 31.177 30.300 -0.003 0.000 1.144 129 R HN 0.548 nan 8.270 nan 0.000 0.447 130 L N 2.938 124.122 121.223 -0.065 0.000 2.334 130 L HA 0.475 4.815 4.340 0.000 0.000 0.277 130 L C 0.981 177.803 176.870 -0.080 0.000 1.075 130 L CA -0.626 54.141 54.840 -0.122 0.000 0.804 130 L CB 1.650 43.571 42.059 -0.231 0.000 1.174 130 L HN 0.766 nan 8.230 nan 0.000 0.438 131 G N 1.299 110.055 108.800 -0.074 0.000 2.502 131 G HA2 0.163 4.123 3.960 0.000 0.000 0.305 131 G HA3 0.163 4.123 3.960 0.000 0.000 0.305 131 G C -0.201 174.667 174.900 -0.054 0.000 1.190 131 G CA -0.707 44.362 45.100 -0.051 0.000 0.933 131 G HN 0.626 nan 8.290 nan 0.000 0.503 132 N N -0.160 118.518 118.700 -0.038 0.000 2.357 132 N HA 0.134 4.874 4.740 0.000 0.000 0.257 132 N C 1.345 176.830 175.510 -0.041 0.000 1.250 132 N CA 1.810 54.839 53.050 -0.035 0.000 0.862 132 N CB 1.037 39.510 38.487 -0.024 0.000 1.066 132 N HN 1.087 nan 8.380 nan 0.000 0.468 133 G N 0.546 109.320 108.800 -0.044 0.000 2.194 133 G HA2 -0.276 3.684 3.960 0.000 0.000 0.236 133 G HA3 -0.276 3.684 3.960 0.000 0.000 0.236 133 G C 0.142 175.008 174.900 -0.056 0.000 0.987 133 G CA -0.000 45.074 45.100 -0.043 0.000 0.635 133 G HN 0.517 nan 8.290 nan 0.000 0.520 134 V N 2.468 122.337 119.914 -0.075 0.000 2.599 134 V HA 0.273 4.393 4.120 0.000 0.000 0.300 134 V C 0.565 176.599 176.094 -0.099 0.000 1.034 134 V CA 0.290 62.532 62.300 -0.096 0.000 1.115 134 V CB 1.479 33.220 31.823 -0.138 0.000 0.934 134 V HN 0.386 nan 8.190 nan 0.000 0.485 135 Q N 3.419 123.166 119.800 -0.088 0.000 2.296 135 Q HA 0.437 4.777 4.340 0.000 0.000 0.257 135 Q C -0.484 175.454 176.000 -0.104 0.000 0.942 135 Q CA -0.092 55.662 55.803 -0.081 0.000 0.939 135 Q CB 1.529 30.235 28.738 -0.055 0.000 1.198 135 Q HN 0.854 nan 8.270 nan 0.000 0.429 136 c N 1.728 120.255 118.600 -0.123 0.000 2.973 136 c HA 0.704 5.274 4.570 0.000 0.000 0.329 136 c C -0.533 173.464 174.090 -0.154 0.000 1.327 136 c CA -0.794 55.440 56.329 -0.158 0.000 1.632 136 c CB 1.630 44.007 42.510 -0.222 0.000 2.098 136 c HN 0.766 nan 8.230 nan 0.000 0.469 137 L N 1.743 122.846 121.223 -0.199 0.000 2.376 137 L HA 0.759 5.099 4.340 0.000 0.000 0.275 137 L C 0.039 176.762 176.870 -0.246 0.000 0.987 137 L CA 0.105 54.813 54.840 -0.220 0.000 0.828 137 L CB 1.019 42.897 42.059 -0.302 0.000 1.249 137 L HN 0.903 nan 8.230 nan 0.000 0.409 138 A N 6.271 128.988 122.820 -0.171 0.000 2.282 138 A HA 0.964 5.284 4.320 0.000 0.000 0.319 138 A C -0.453 177.048 177.584 -0.139 0.000 1.121 138 A CA -0.415 51.559 52.037 -0.106 0.000 0.836 138 A CB 1.049 20.073 19.000 0.040 0.000 1.146 138 A HN 0.872 nan 8.150 nan 0.000 0.494 139 M N -0.394 119.139 119.600 -0.113 0.000 2.682 139 M HA 0.811 5.291 4.480 0.000 0.000 0.272 139 M C -0.376 175.836 176.300 -0.148 0.000 1.232 139 M CA -0.102 55.093 55.300 -0.175 0.000 0.849 139 M CB 1.776 34.200 32.600 -0.293 0.000 1.695 139 M HN 1.921 nan 8.290 nan 0.000 0.481 140 G N -0.011 108.635 108.800 -0.257 0.000 2.337 140 G HA2 0.290 4.250 3.960 0.000 0.000 0.298 140 G HA3 0.290 4.250 3.960 0.000 0.000 0.298 140 G C -2.041 172.675 174.900 -0.307 0.000 1.335 140 G CA -0.748 44.209 45.100 -0.239 0.000 0.875 140 G HN 0.854 nan 8.290 nan 0.000 0.579 141 W N 1.318 122.543 121.300 -0.125 0.000 3.067 141 W HA 0.416 5.076 4.660 0.000 0.000 0.417 141 W C 1.077 177.489 176.519 -0.179 0.000 1.029 141 W CA -0.064 57.127 57.345 -0.257 0.000 1.992 141 W CB 0.756 29.858 29.460 -0.596 0.000 1.122 141 W HN 0.839 nan 8.180 nan 0.000 0.681 142 G N 0.672 109.542 108.800 0.116 0.000 2.588 142 G HA2 0.351 4.311 3.960 0.000 0.000 0.278 142 G HA3 0.351 4.311 3.960 0.000 0.000 0.278 142 G C -0.034 174.928 174.900 0.102 0.000 1.307 142 G CA -0.733 44.451 45.100 0.140 0.000 1.016 142 G HN -0.059 nan 8.290 nan 0.000 0.503 143 L N -0.229 121.066 121.223 0.120 0.000 2.514 143 L HA 0.014 4.354 4.340 0.000 0.000 0.280 143 L C 1.442 178.349 176.870 0.061 0.000 1.223 143 L CA -0.141 54.762 54.840 0.105 0.000 0.864 143 L CB 0.521 42.671 42.059 0.152 0.000 1.118 143 L HN 0.406 nan 8.230 nan 0.000 0.494 144 L N 2.261 123.517 121.223 0.054 0.000 2.446 144 L HA 0.192 4.532 4.340 0.000 0.000 0.219 144 L C 1.205 178.097 176.870 0.036 0.000 1.116 144 L CA 0.498 55.359 54.840 0.035 0.000 0.844 144 L CB -0.558 41.519 42.059 0.031 0.000 0.970 144 L HN 0.987 nan 8.230 nan 0.000 0.457 148 N N 1.959 120.685 118.700 0.042 0.000 2.444 148 N HA 0.147 4.887 4.740 0.000 0.000 0.271 148 N C 0.363 175.897 175.510 0.041 0.000 1.069 148 N CA 0.198 53.278 53.050 0.049 0.000 0.965 148 N CB 1.000 39.522 38.487 0.057 0.000 1.092 148 N HN 0.083 nan 8.380 nan 0.000 0.476 149 R N 2.180 122.705 120.500 0.041 0.000 2.323 149 R HA 0.123 4.463 4.340 0.000 0.000 0.198 149 R C 0.818 177.141 176.300 0.040 0.000 0.988 149 R CA 0.483 56.604 56.100 0.035 0.000 1.041 149 R CB -0.433 29.886 30.300 0.031 0.000 0.926 149 R HN 0.891 nan 8.270 nan 0.000 0.476 150 G N 1.272 110.101 108.800 0.049 0.000 2.693 150 G HA2 -0.305 3.655 3.960 0.000 0.000 0.226 150 G HA3 -0.305 3.655 3.960 0.000 0.000 0.226 150 G C -0.220 174.719 174.900 0.064 0.000 1.354 150 G CA -0.469 44.664 45.100 0.056 0.000 0.873 150 G HN 0.222 nan 8.290 nan 0.000 0.562 151 I N 1.405 122.016 120.570 0.068 0.000 2.720 151 I HA 0.527 4.697 4.170 0.000 0.000 0.287 151 I C 1.316 177.471 176.117 0.063 0.000 1.090 151 I CA -0.042 61.304 61.300 0.078 0.000 1.384 151 I CB 0.989 39.040 38.000 0.086 0.000 1.420 151 I HN 1.136 nan 8.210 nan 0.000 0.575 152 A N 4.751 127.617 122.820 0.076 0.000 2.409 152 A HA 0.257 4.577 4.320 0.000 0.000 0.262 152 A C 0.882 178.531 177.584 0.107 0.000 1.113 152 A CA -0.104 51.981 52.037 0.081 0.000 0.790 152 A CB 0.567 19.614 19.000 0.077 0.000 1.046 152 A HN 0.873 nan 8.150 nan 0.000 0.496 153 S N 1.169 116.907 115.700 0.064 0.000 2.348 153 S HA -0.013 4.457 4.470 0.000 0.000 0.219 153 S C 0.842 175.500 174.600 0.097 0.000 1.033 153 S CA 0.765 58.988 58.200 0.040 0.000 0.974 153 S CB -0.118 63.086 63.200 0.005 0.000 0.868 153 S HN 0.564 nan 8.310 nan 0.000 0.459 154 V N 3.379 123.311 119.914 0.029 0.000 2.546 154 V HA 0.266 4.386 4.120 0.000 0.000 0.284 154 V C 0.001 176.026 176.094 -0.114 0.000 1.050 154 V CA -0.766 61.463 62.300 -0.118 0.000 0.981 154 V CB 1.102 32.819 31.823 -0.176 0.000 0.990 154 V HN 0.334 nan 8.190 nan 0.000 0.474 155 L N 5.828 126.874 121.223 -0.295 0.000 2.615 155 L HA 0.049 4.389 4.340 0.000 0.000 0.284 155 L C 0.243 176.921 176.870 -0.320 0.000 1.237 155 L CA 1.112 55.546 54.840 -0.677 0.000 0.905 155 L CB 0.095 41.750 42.059 -0.674 0.000 1.149 155 L HN 0.652 nan 8.230 nan 0.000 0.499 156 Q N 4.693 124.307 119.800 -0.311 0.000 2.301 156 Q HA 0.506 4.846 4.340 0.000 0.000 0.267 156 Q C -0.842 175.085 176.000 -0.121 0.000 1.035 156 Q CA -0.569 55.150 55.803 -0.140 0.000 0.856 156 Q CB 2.087 30.764 28.738 -0.101 0.000 1.337 156 Q HN 0.783 nan 8.270 nan 0.000 0.450 157 E N 0.471 120.642 120.200 -0.049 0.000 2.393 157 E HA 0.763 5.113 4.350 0.000 0.000 0.273 157 E C -1.431 175.146 176.600 -0.038 0.000 0.918 157 E CA -1.065 55.301 56.400 -0.057 0.000 0.773 157 E CB 2.075 31.784 29.700 0.015 0.000 1.275 157 E HN 0.258 nan 8.360 nan 0.000 0.451 158 L N 1.658 122.846 121.223 -0.057 0.000 2.543 158 L HA 0.438 4.778 4.340 0.000 0.000 0.265 158 L C -2.052 174.788 176.870 -0.049 0.000 0.945 158 L CA -0.367 54.452 54.840 -0.037 0.000 0.869 158 L CB 2.118 44.161 42.059 -0.027 0.000 1.294 158 L HN 0.575 nan 8.230 nan 0.000 0.405 159 N N 3.182 121.862 118.700 -0.033 0.000 2.470 159 N HA 0.564 5.304 4.740 0.000 0.000 0.268 159 N C -0.318 175.169 175.510 -0.039 0.000 1.136 159 N CA 0.110 53.136 53.050 -0.040 0.000 0.961 159 N CB 1.255 39.728 38.487 -0.023 0.000 1.067 159 N HN 0.537 nan 8.380 nan 0.000 0.468 163 V N 3.552 123.419 119.914 -0.080 0.000 2.599 163 V HA 0.431 4.551 4.120 0.000 0.000 0.300 163 V C 0.648 176.716 176.094 -0.042 0.000 1.034 163 V CA 0.013 62.268 62.300 -0.075 0.000 1.115 163 V CB 0.724 32.484 31.823 -0.105 0.000 0.934 163 V HN 0.774 nan 8.190 nan 0.000 0.485 164 V N 1.996 121.898 119.914 -0.020 0.000 2.876 164 V HA 0.709 4.829 4.120 0.000 0.000 0.312 164 V C 0.437 176.532 176.094 0.002 0.000 1.085 164 V CA 0.156 62.451 62.300 -0.008 0.000 0.945 164 V CB 1.740 33.563 31.823 0.002 0.000 1.017 164 V HN 0.842 nan 8.190 nan 0.000 0.428 165 T N -1.437 113.119 114.554 0.003 0.000 3.000 165 T HA 0.190 4.540 4.350 0.000 0.000 0.248 165 T C 1.066 175.779 174.700 0.021 0.000 1.034 165 T CA 0.846 62.953 62.100 0.012 0.000 1.060 165 T CB 0.108 68.979 68.868 0.005 0.000 0.983 165 T HN 0.865 nan 8.240 nan 0.000 0.482 166 S N 1.191 116.900 115.700 0.016 0.000 2.549 166 S HA 0.395 4.865 4.470 0.000 0.000 0.283 166 S C 0.379 175.000 174.600 0.036 0.000 1.320 166 S CA -0.483 57.729 58.200 0.020 0.000 1.058 166 S CB -0.398 62.806 63.200 0.008 0.000 0.882 166 S HN 0.498 nan 8.310 nan 0.000 0.498 167 L N 2.877 124.131 121.223 0.050 0.000 3.865 167 L HA -0.167 4.173 4.340 0.000 0.000 0.408 167 L C 0.162 177.097 176.870 0.107 0.000 1.209 167 L CA 0.815 55.706 54.840 0.087 0.000 0.940 167 L CB -2.434 39.675 42.059 0.084 0.000 1.971 167 L HN 0.758 nan 8.230 nan 0.000 0.899 178 R N 0.446 120.984 120.500 0.064 0.000 2.159 178 R HA -0.086 4.255 4.340 0.000 0.000 0.237 178 R C 1.354 177.687 176.300 0.054 0.000 1.131 178 R CA 2.029 58.157 56.100 0.047 0.000 0.982 178 R CB -0.213 30.105 30.300 0.030 0.000 0.868 178 R HN 0.679 nan 8.270 nan 0.000 0.453 179 S N -0.383 115.364 115.700 0.077 0.000 2.650 179 S HA 0.067 4.537 4.470 0.000 0.000 0.219 179 S C 0.261 174.949 174.600 0.147 0.000 0.960 179 S CA -0.279 57.980 58.200 0.099 0.000 0.925 179 S CB -0.133 63.135 63.200 0.113 0.000 0.775 179 S HN 0.208 nan 8.310 nan 0.000 0.525 180 N N -0.376 118.404 118.700 0.135 0.000 2.380 180 N HA 0.619 5.359 4.740 0.000 0.000 0.290 180 N C -1.758 173.821 175.510 0.115 0.000 1.236 180 N CA -0.831 52.306 53.050 0.146 0.000 0.780 180 N CB 2.155 40.716 38.487 0.124 0.000 1.438 180 N HN -0.051 nan 8.380 nan 0.000 0.491 181 V N 0.877 120.875 119.914 0.139 0.000 2.435 181 V HA 0.491 4.611 4.120 0.000 0.000 0.290 181 V C -0.457 175.733 176.094 0.161 0.000 1.030 181 V CA -0.511 61.852 62.300 0.105 0.000 0.881 181 V CB 0.762 32.623 31.823 0.064 0.000 0.983 181 V HN 0.750 nan 8.190 nan 0.000 0.445 182 c N 3.312 121.971 118.600 0.099 0.000 2.614 182 c HA 0.924 5.494 4.570 0.000 0.000 0.320 182 c C 0.478 174.621 174.090 0.088 0.000 1.200 182 c CA -0.510 55.895 56.329 0.127 0.000 1.700 182 c CB 1.820 44.364 42.510 0.057 0.000 2.275 182 c HN 1.001 nan 8.230 nan 0.000 0.492 183 T N 0.037 114.675 114.554 0.140 0.000 2.906 183 T HA 0.818 5.168 4.350 0.000 0.000 0.295 183 T C -1.310 173.429 174.700 0.065 0.000 1.075 183 T CA -0.644 61.499 62.100 0.071 0.000 1.005 183 T CB 1.636 70.531 68.868 0.045 0.000 1.136 183 T HN 0.571 nan 8.240 nan 0.000 0.498 184 L N 2.075 123.314 121.223 0.027 0.000 2.482 184 L HA 0.707 5.047 4.340 0.000 0.000 0.263 184 L C -0.311 176.563 176.870 0.006 0.000 0.957 184 L CA -0.639 54.214 54.840 0.021 0.000 0.836 184 L CB 2.033 44.100 42.059 0.013 0.000 1.324 184 L HN 0.784 nan 8.230 nan 0.000 0.406 185 V N 3.002 122.921 119.914 0.007 0.000 4.089 185 V HA 0.307 4.427 4.120 0.000 0.000 0.267 185 V C 1.658 177.749 176.094 -0.004 0.000 0.997 185 V CA 0.525 62.825 62.300 -0.001 0.000 0.788 185 V CB 0.416 32.239 31.823 0.000 0.000 1.175 185 V HN 1.012 nan 8.190 nan 0.000 0.383 186 G N 0.453 109.249 108.800 -0.007 0.000 2.465 186 G HA2 -0.331 3.629 3.960 0.000 0.000 0.349 186 G HA3 -0.331 3.629 3.960 0.000 0.000 0.349 186 G C 0.664 175.562 174.900 -0.003 0.000 0.887 186 G CA 2.311 47.407 45.100 -0.005 0.000 0.707 186 G HN 0.931 nan 8.290 nan 0.000 0.524 187 R N -2.977 117.522 120.500 -0.002 0.000 2.972 187 R HA 0.700 5.040 4.340 0.000 0.000 0.091 187 R C 0.064 176.367 176.300 0.004 0.000 0.518 187 R CA 0.402 56.503 56.100 0.001 0.000 0.321 187 R CB -0.198 30.103 30.300 0.002 0.000 0.284 187 R HN 1.765 nan 8.270 nan 0.000 0.318 188 A N -0.123 122.701 122.820 0.006 0.000 2.436 188 A HA 0.420 4.740 4.320 0.000 0.000 0.681 188 A C -0.206 177.378 177.584 -0.000 0.000 0.159 188 A CA -0.321 51.718 52.037 0.002 0.000 0.073 188 A CB -1.146 17.855 19.000 0.001 0.000 3.940 188 A HN 1.817 nan 8.150 nan 0.000 0.545 189 G N -1.419 107.376 108.800 -0.008 0.000 2.315 189 G HA2 0.766 4.726 3.960 0.000 0.000 0.294 189 G HA3 0.766 4.726 3.960 0.000 0.000 0.294 189 G C -0.171 174.707 174.900 -0.037 0.000 1.300 189 G CA 0.388 45.480 45.100 -0.013 0.000 0.843 189 G HN 2.429 nan 8.290 nan 0.000 0.527 190 V N -2.325 117.557 119.914 -0.054 0.000 3.051 190 V HA 0.708 4.828 4.120 0.000 0.000 0.306 190 V C 0.676 176.657 176.094 -0.188 0.000 1.083 190 V CA -0.102 62.140 62.300 -0.098 0.000 1.104 190 V CB 0.736 32.486 31.823 -0.121 0.000 1.027 190 V HN 1.532 nan 8.190 nan 0.000 0.483 191 c N 2.127 120.607 118.600 -0.200 0.000 3.335 191 c HA 0.662 5.232 4.570 0.000 0.000 0.356 191 c C -0.350 173.565 174.090 -0.292 0.000 1.570 191 c CA -1.015 55.106 56.329 -0.346 0.000 1.271 191 c CB 1.509 43.920 42.510 -0.164 0.000 1.873 191 c HN 0.888 nan 8.230 nan 0.000 0.439 192 F N 2.090 122.079 119.950 0.065 0.000 2.578 192 F HA 0.435 4.962 4.527 0.000 0.000 0.376 192 F C 1.626 177.503 175.800 0.129 0.000 1.085 192 F CA 2.059 60.113 58.000 0.090 0.000 1.260 192 F CB 0.237 39.283 39.000 0.078 0.000 1.095 192 F HN 1.027 nan 8.300 nan 0.000 0.573 193 G N 1.917 110.912 108.800 0.326 0.000 2.232 193 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 193 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 193 G C 0.789 175.891 174.900 0.337 0.000 0.996 193 G CA 0.112 45.418 45.100 0.343 0.000 0.626 193 G HN 0.578 nan 8.290 nan 0.000 0.509 194 D N 1.122 121.635 120.400 0.188 0.000 2.347 194 D HA 0.198 4.838 4.640 0.000 0.000 0.213 194 D C 1.381 177.746 176.300 0.108 0.000 0.985 194 D CA 0.704 54.783 54.000 0.130 0.000 0.879 194 D CB 0.069 40.886 40.800 0.028 0.000 0.919 194 D HN 0.346 nan 8.370 nan 0.000 0.526 195 S N -0.413 115.366 115.700 0.131 0.000 2.642 195 S HA 0.209 4.680 4.470 0.000 0.000 0.308 195 S C 1.565 176.186 174.600 0.034 0.000 1.255 195 S CA 1.000 59.277 58.200 0.129 0.000 1.057 195 S CB 0.568 63.933 63.200 0.275 0.000 0.785 195 S HN 0.509 nan 8.310 nan 0.000 0.500 196 G N 2.886 111.687 108.800 0.002 0.000 2.199 196 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 196 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 196 G C 0.204 175.139 174.900 0.059 0.000 0.982 196 G CA 0.163 45.251 45.100 -0.021 0.000 0.632 196 G HN 0.766 nan 8.290 nan 0.000 0.529 197 S N 3.077 118.837 115.700 0.100 0.000 2.580 197 S HA 0.555 5.026 4.470 0.000 0.000 0.274 197 S C -1.779 172.913 174.600 0.155 0.000 1.329 197 S CA -0.587 57.690 58.200 0.128 0.000 1.036 197 S CB 1.751 65.017 63.200 0.110 0.000 0.919 197 S HN 0.411 nan 8.310 nan 0.000 0.515 198 P HA 0.235 nan 4.420 nan 0.000 0.274 198 P C -1.020 176.300 177.300 0.032 0.000 1.231 198 P CA -0.568 62.589 63.100 0.094 0.000 0.790 198 P CB 0.516 32.283 31.700 0.112 0.000 0.951 199 L N 3.786 124.962 121.223 -0.078 0.000 2.305 199 L HA 0.349 4.689 4.340 0.000 0.000 0.284 199 L C -0.887 175.857 176.870 -0.211 0.000 1.013 199 L CA -0.596 54.075 54.840 -0.281 0.000 0.819 199 L CB 1.350 42.968 42.059 -0.735 0.000 1.227 199 L HN 0.051 nan 8.230 nan 0.000 0.417 200 V N 4.945 124.731 119.914 -0.212 0.000 2.370 200 V HA 0.538 4.658 4.120 0.000 0.000 0.279 200 V C -0.042 175.972 176.094 -0.133 0.000 1.029 200 V CA -0.373 61.827 62.300 -0.167 0.000 0.870 200 V CB 0.942 32.640 31.823 -0.208 0.000 0.984 200 V HN 0.958 nan 8.190 nan 0.000 0.451 209 I N 2.346 122.756 120.570 -0.267 0.000 2.329 209 I HA 0.110 4.280 4.170 0.000 0.000 0.295 209 I C 1.092 177.074 176.117 -0.226 0.000 1.109 209 I CA 0.264 61.424 61.300 -0.233 0.000 1.297 209 I CB -0.128 37.719 38.000 -0.255 0.000 1.433 209 I HN 0.645 nan 8.210 nan 0.000 0.509 210 H N 3.919 122.912 119.070 -0.129 0.000 2.595 210 H HA 0.291 4.847 4.556 0.000 0.000 0.265 210 H C 1.021 176.309 175.328 -0.066 0.000 0.953 210 H CA 0.255 56.247 56.048 -0.093 0.000 1.197 210 H CB 1.666 31.354 29.762 -0.123 0.000 1.438 210 H HN 0.657 nan 8.280 nan 0.000 0.531 211 G N 0.424 109.224 108.800 0.000 0.000 2.660 211 G HA2 0.549 4.509 3.960 0.000 0.000 0.294 211 G HA3 0.549 4.509 3.960 0.000 0.000 0.294 211 G C -1.244 173.764 174.900 0.179 0.000 1.369 211 G CA -0.553 44.586 45.100 0.064 0.000 0.912 211 G HN 0.043 nan 8.290 nan 0.000 0.479 212 I N 1.424 122.181 120.570 0.311 0.000 2.418 212 I HA 0.459 4.629 4.170 0.000 0.000 0.287 212 I C 0.751 177.046 176.117 0.298 0.000 1.008 212 I CA -0.836 60.618 61.300 0.257 0.000 1.104 212 I CB 2.006 40.082 38.000 0.127 0.000 1.264 212 I HN 0.637 nan 8.210 nan 0.000 0.438 213 A N 4.241 127.202 122.820 0.234 0.000 2.548 213 A HA 0.242 4.562 4.320 0.000 0.000 0.247 213 A C 0.845 178.373 177.584 -0.094 0.000 1.067 213 A CA 0.610 52.522 52.037 -0.209 0.000 0.757 213 A CB 0.535 19.435 19.000 -0.167 0.000 0.996 213 A HN 0.800 nan 8.150 nan 0.000 0.504 214 S N 1.465 117.041 115.700 -0.207 0.000 3.334 214 S HA 0.622 5.092 4.470 0.000 0.000 0.224 214 S C 0.029 174.712 174.600 0.139 0.000 0.959 214 S CA 0.766 59.041 58.200 0.125 0.000 0.815 214 S CB -0.011 63.292 63.200 0.173 0.000 0.861 214 S HN 1.306 nan 8.310 nan 0.000 0.596 215 F N 1.391 121.255 119.950 -0.143 0.000 2.668 215 F HA 0.810 5.337 4.527 0.000 0.000 0.309 215 F C -0.888 174.811 175.800 -0.168 0.000 1.117 215 F CA -1.326 56.592 58.000 -0.136 0.000 0.951 215 F CB 1.303 40.244 39.000 -0.098 0.000 1.323 215 F HN 0.107 nan 8.300 nan 0.000 0.451 216 V N -0.254 119.693 119.914 0.055 0.000 3.103 216 V HA 0.849 4.970 4.120 0.000 0.000 0.318 216 V C -0.782 175.354 176.094 0.070 0.000 1.114 216 V CA -1.235 61.041 62.300 -0.040 0.000 1.020 216 V CB 2.028 33.756 31.823 -0.157 0.000 1.085 216 V HN 1.004 nan 8.190 nan 0.000 0.446 217 R N -0.097 120.370 120.500 -0.054 0.000 2.725 217 R HA 0.666 5.007 4.340 0.000 0.000 0.277 217 R C 0.545 176.697 176.300 -0.247 0.000 0.987 217 R CA -0.316 55.605 56.100 -0.298 0.000 0.901 217 R CB 1.868 31.714 30.300 -0.757 0.000 1.207 217 R HN 1.670 nan 8.270 nan 0.000 0.463 218 G N 0.902 109.580 108.800 -0.202 0.000 2.160 218 G HA2 -0.109 3.851 3.960 0.000 0.000 0.251 218 G HA3 -0.109 3.851 3.960 0.000 0.000 0.251 218 G C 0.486 175.459 174.900 0.121 0.000 1.008 218 G CA 0.369 45.525 45.100 0.093 0.000 0.724 218 G HN 1.273 nan 8.290 nan 0.000 0.514 219 G N -2.254 106.605 108.800 0.099 0.000 2.814 219 G HA2 0.104 4.064 3.960 0.000 0.000 0.677 219 G HA3 0.104 4.064 3.960 0.000 0.000 0.677 219 G C 0.444 175.383 174.900 0.064 0.000 1.429 219 G CA -0.051 45.131 45.100 0.137 0.000 0.868 219 G HN 1.608 nan 8.290 nan 0.000 0.553 220 c N 1.177 119.789 118.600 0.021 0.000 2.676 220 c HA 0.658 5.228 4.570 0.000 0.000 0.416 220 c C 1.477 175.567 174.090 -0.000 0.000 1.299 220 c CA 1.132 57.419 56.329 -0.070 0.000 2.048 220 c CB -0.355 42.087 42.510 -0.113 0.000 2.713 220 c HN 2.632 nan 8.230 nan 0.000 0.624 221 A N 2.342 125.157 122.820 -0.009 0.000 1.935 221 A HA 0.269 4.589 4.320 0.000 0.000 0.488 221 A C 0.807 178.414 177.584 0.039 0.000 0.501 221 A CA 0.701 52.746 52.037 0.013 0.000 0.379 221 A CB -1.452 17.553 19.000 0.009 0.000 2.852 221 A HN 2.236 nan 8.150 nan 0.000 0.390 222 G N 0.414 109.235 108.800 0.035 0.000 3.988 222 G HA2 0.458 4.418 3.960 0.000 0.000 0.195 222 G HA3 0.458 4.418 3.960 0.000 0.000 0.195 222 G C 0.547 175.434 174.900 -0.021 0.000 1.060 222 G CA 0.923 46.028 45.100 0.007 0.000 0.847 222 G HN 1.777 nan 8.290 nan 0.000 0.515 223 L N -0.782 120.418 121.223 -0.038 0.000 2.738 223 L HA 0.626 4.966 4.340 0.000 0.000 0.175 223 L C -0.158 176.620 176.870 -0.153 0.000 1.125 223 L CA 0.047 54.795 54.840 -0.153 0.000 0.857 223 L CB -0.222 41.650 42.059 -0.313 0.000 1.300 223 L HN 0.021 nan 8.230 nan 0.000 0.499 224 Y N 2.621 122.929 120.300 0.014 0.000 2.402 224 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 224 Y C -1.927 173.972 175.900 -0.002 0.000 1.076 224 Y CA -2.577 55.533 58.100 0.016 0.000 1.299 224 Y CB -0.502 37.976 38.460 0.030 0.000 1.197 224 Y HN 0.172 nan 8.280 nan 0.000 0.517 225 P HA -0.010 nan 4.420 nan 0.000 0.269 225 P C -0.730 176.582 177.300 0.020 0.000 1.209 225 P CA -0.098 63.046 63.100 0.073 0.000 0.776 225 P CB 0.693 32.429 31.700 0.060 0.000 0.876 226 D N 0.437 120.830 120.400 -0.012 0.000 2.345 226 D HA 0.371 5.011 4.640 0.000 0.000 0.247 226 D C 0.026 176.175 176.300 -0.252 0.000 1.108 226 D CA 0.258 54.159 54.000 -0.164 0.000 0.894 226 D CB 0.589 41.318 40.800 -0.118 0.000 1.203 226 D HN 0.264 nan 8.370 nan 0.000 0.430 227 A N 2.312 124.752 122.820 -0.633 0.000 2.318 227 A HA 0.649 4.969 4.320 0.000 0.000 0.324 227 A C -1.027 176.128 177.584 -0.716 0.000 1.170 227 A CA -0.630 50.999 52.037 -0.680 0.000 0.810 227 A CB 0.433 18.609 19.000 -1.374 0.000 1.198 227 A HN 0.426 nan 8.150 nan 0.000 0.484 228 F N 1.253 121.089 119.950 -0.190 0.000 2.522 228 F HA 0.617 5.144 4.527 0.000 0.000 0.324 228 F C 0.872 176.691 175.800 0.031 0.000 1.077 228 F CA -0.527 57.440 58.000 -0.056 0.000 0.944 228 F CB 2.079 41.063 39.000 -0.027 0.000 1.175 228 F HN 0.716 nan 8.300 nan 0.000 0.468 229 A N 3.485 126.457 122.820 0.252 0.000 2.520 229 A HA 0.343 4.663 4.320 0.000 0.000 0.245 229 A C -2.420 175.345 177.584 0.302 0.000 1.072 229 A CA -1.151 51.045 52.037 0.265 0.000 0.761 229 A CB -0.619 18.486 19.000 0.175 0.000 1.004 229 A HN 0.382 nan 8.150 nan 0.000 0.499 230 P HA 0.188 nan 4.420 nan 0.000 0.274 230 P C 0.886 178.379 177.300 0.320 0.000 1.504 230 P CA -0.196 63.060 63.100 0.260 0.000 1.011 230 P CB 0.826 32.627 31.700 0.168 0.000 1.366 231 V N 3.885 123.953 119.914 0.257 0.000 2.324 231 V HA -0.312 3.809 4.120 0.000 0.000 0.250 231 V C 2.608 178.810 176.094 0.179 0.000 1.060 231 V CA 2.784 65.233 62.300 0.248 0.000 1.042 231 V CB -1.449 30.420 31.823 0.076 0.000 0.650 231 V HN 0.483 nan 8.190 nan 0.000 0.450 232 A N -0.967 121.890 122.820 0.061 0.000 2.019 232 A HA -0.214 4.106 4.320 0.000 0.000 0.219 232 A C 2.107 179.667 177.584 -0.040 0.000 1.164 232 A CA 1.318 53.351 52.037 -0.006 0.000 0.644 232 A CB -0.362 18.642 19.000 0.006 0.000 0.805 232 A HN 0.545 nan 8.150 nan 0.000 0.449 233 Q N -1.427 118.298 119.800 -0.124 0.000 2.436 233 Q HA -0.001 4.339 4.340 0.000 0.000 0.209 233 Q C 0.400 176.070 176.000 -0.551 0.000 0.965 233 Q CA 0.911 56.475 55.803 -0.397 0.000 0.910 233 Q CB -0.238 28.142 28.738 -0.596 0.000 0.980 233 Q HN 0.829 nan 8.270 nan 0.000 0.491 234 F N -1.546 118.452 119.950 0.079 0.000 2.683 234 F HA 0.123 4.650 4.527 0.000 0.000 0.306 234 F C 1.723 177.635 175.800 0.187 0.000 1.102 234 F CA -0.232 57.868 58.000 0.167 0.000 1.244 234 F CB 0.356 39.496 39.000 0.233 0.000 1.029 234 F HN -0.227 nan 8.300 nan 0.000 0.545 235 V N 0.405 120.423 119.914 0.174 0.000 2.358 235 V HA -0.294 3.826 4.120 0.000 0.000 0.246 235 V C 1.893 178.024 176.094 0.061 0.000 1.047 235 V CA 2.190 64.541 62.300 0.084 0.000 1.035 235 V CB -0.602 31.224 31.823 0.006 0.000 0.658 235 V HN 0.436 nan 8.190 nan 0.000 0.452 236 N N -1.280 117.466 118.700 0.077 0.000 2.120 236 N HA -0.260 4.480 4.740 0.000 0.000 0.188 236 N C 1.681 177.254 175.510 0.105 0.000 1.024 236 N CA 1.644 54.731 53.050 0.062 0.000 0.852 236 N CB -0.237 38.286 38.487 0.060 0.000 1.003 236 N HN 0.669 nan 8.380 nan 0.000 0.424 237 W N 2.115 123.423 121.300 0.014 0.000 2.379 237 W HA -0.012 4.649 4.660 0.000 0.000 0.307 237 W C 1.704 178.193 176.519 -0.051 0.000 1.200 237 W CA 0.961 58.319 57.345 0.022 0.000 1.297 237 W CB -0.399 29.132 29.460 0.118 0.000 1.140 237 W HN -0.052 nan 8.180 nan 0.000 0.507 238 I N 0.795 121.292 120.570 -0.122 0.000 2.163 238 I HA -0.352 3.818 4.170 0.000 0.000 0.243 238 I C 2.093 177.935 176.117 -0.458 0.000 1.085 238 I CA 1.958 62.996 61.300 -0.437 0.000 1.347 238 I CB -0.698 37.194 38.000 -0.181 0.000 1.044 238 I HN -0.085 nan 8.210 nan 0.000 0.408 239 D N 0.350 120.592 120.400 -0.264 0.000 2.144 239 D HA -0.150 4.490 4.640 0.000 0.000 0.199 239 D C 2.378 178.509 176.300 -0.281 0.000 0.984 239 D CA 1.700 55.553 54.000 -0.245 0.000 0.834 239 D CB -0.225 40.493 40.800 -0.138 0.000 0.955 239 D HN 0.364 nan 8.370 nan 0.000 0.465 240 S N -0.366 115.175 115.700 -0.266 0.000 2.442 240 S HA -0.101 4.369 4.470 0.000 0.000 0.236 240 S C 1.997 176.391 174.600 -0.343 0.000 1.007 240 S CA 0.618 58.681 58.200 -0.228 0.000 0.965 240 S CB -0.298 62.827 63.200 -0.125 0.000 0.773 240 S HN 0.262 nan 8.310 nan 0.000 0.504 241 I N 1.072 121.285 120.570 -0.595 0.000 2.729 241 I HA 0.183 4.353 4.170 0.000 0.000 0.256 241 I C 2.292 177.881 176.117 -0.880 0.000 1.115 241 I CA 0.722 61.526 61.300 -0.827 0.000 1.446 241 I CB -0.096 37.086 38.000 -1.364 0.000 1.176 241 I HN 0.349 nan 8.210 nan 0.000 0.446 242 I N -1.595 118.435 120.570 -0.900 0.000 3.427 242 I HA 0.079 4.249 4.170 0.000 0.000 0.288 242 I C 1.161 177.039 176.117 -0.397 0.000 1.249 242 I CA 0.386 61.144 61.300 -0.904 0.000 1.421 242 I CB 0.048 37.550 38.000 -0.831 0.000 1.086 242 I HN 0.117 nan 8.210 nan 0.000 0.448 243 Q N 0.000 119.619 119.800 -0.301 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 243 Q CB 0.000 28.651 28.738 -0.145 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481