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 2d62_1_A DATA FIRST_RESID 2 DATA SEQUENCE IGXAEVKLIN IWKRFGDVTA VKDLSLEIKD GEFLVLLGPS GCGKTTTLRX DATA SEQUENCE IAGLEEPTRG QIYIEDNLVA DPEKGVFVPP KERDVAXVFQ SYALYPHXTV DATA SEQUENCE YDNIAFPLKL RKVPKQEIDK RVREVAEXLG LTELLNRKPR ELSGGQRQRV DATA SEQUENCE ALGRAIIRRP KVFLXDEPLS NLDAKLRVKX RAELKKLQRQ LGVTTIYVTH DATA SEQUENCE DQVEAXTXGD RIAVXNKGEL QQVGTPDEVY YKPVNTFVAG FIGSPPXNFL DATA SEQUENCE DATITDDGFL DFGEFKLKLL QDQFEVLEEE NXVGKEVIFG IRPEDVHDAS DATA SEQUENCE FTHIDVPEEN TVKATVDIIE NLGGEKIVHL RRGNISFTAK FPKESKVREG DATA SEQUENCE DEVSVVFDXK KIHIFRKDTE KAIF 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.308 61.300 0.014 0.000 1.566 2 I CB 0.000 38.008 38.000 0.013 0.000 1.214 6 E N 0.622 120.839 120.200 0.028 0.000 2.152 6 E HA 0.145 4.497 4.350 0.003 0.000 0.192 6 E C 0.135 176.759 176.600 0.041 0.000 0.983 6 E CA 2.012 58.429 56.400 0.028 0.000 0.818 6 E CB 0.188 29.902 29.700 0.023 0.000 0.758 6 E HN 0.709 nan 8.360 nan 0.000 0.467 7 V N 0.465 120.409 119.914 0.049 0.000 2.760 7 V HA 0.416 4.537 4.120 0.003 0.000 0.309 7 V C -0.877 175.264 176.094 0.079 0.000 1.077 7 V CA -1.026 61.314 62.300 0.067 0.000 0.910 7 V CB 2.017 33.872 31.823 0.054 0.000 1.008 7 V HN 0.023 nan 8.190 nan 0.000 0.424 8 K N 3.892 124.363 120.400 0.118 0.000 2.535 8 K HA 0.734 5.056 4.320 0.003 0.000 0.250 8 K C -2.135 174.562 176.600 0.162 0.000 0.948 8 K CA -0.649 55.713 56.287 0.125 0.000 0.796 8 K CB 1.752 34.317 32.500 0.108 0.000 1.216 8 K HN 0.496 nan 8.250 nan 0.000 0.432 9 L N 5.210 126.500 121.223 0.111 0.000 2.317 9 L HA 0.564 4.905 4.340 0.003 0.000 0.281 9 L C -0.562 176.368 176.870 0.101 0.000 1.024 9 L CA -0.393 54.506 54.840 0.098 0.000 0.810 9 L CB 1.612 43.706 42.059 0.058 0.000 1.240 9 L HN 0.542 nan 8.230 nan 0.000 0.427 10 I N 2.789 123.428 120.570 0.116 0.000 2.468 10 I HA 0.284 4.455 4.170 0.003 0.000 0.285 10 I C -0.242 175.941 176.117 0.109 0.000 1.039 10 I CA -0.696 60.672 61.300 0.113 0.000 1.074 10 I CB 1.255 39.349 38.000 0.156 0.000 1.228 10 I HN 0.683 nan 8.210 nan 0.000 0.436 11 N N 4.662 123.420 118.700 0.098 0.000 2.714 11 N HA -0.162 4.579 4.740 0.003 0.000 0.252 11 N C -0.347 175.299 175.510 0.227 0.000 1.014 11 N CA 0.096 53.238 53.050 0.154 0.000 0.735 11 N CB -0.690 37.910 38.487 0.188 0.000 0.924 11 N HN 0.383 nan 8.380 nan 0.000 0.540 12 I N 0.568 121.201 120.570 0.106 0.000 2.441 12 I HA 0.160 4.331 4.170 0.003 0.000 0.287 12 I C 0.469 176.632 176.117 0.077 0.000 1.049 12 I CA 0.332 61.699 61.300 0.112 0.000 1.381 12 I CB 0.145 38.167 38.000 0.037 0.000 1.409 12 I HN 0.193 nan 8.210 nan 0.000 0.523 13 W N 5.990 127.252 121.300 -0.063 0.000 2.864 13 W HA 0.522 5.184 4.660 0.002 0.000 0.343 13 W C -0.299 176.143 176.519 -0.127 0.000 1.109 13 W CA -0.783 56.513 57.345 -0.082 0.000 1.192 13 W CB 1.306 30.718 29.460 -0.081 0.000 1.426 13 W HN 0.228 nan 8.180 nan 0.000 0.529 14 K N 2.365 122.816 120.400 0.085 0.000 2.615 14 K HA 0.520 4.841 4.320 0.003 0.000 0.249 14 K C -1.171 175.303 176.600 -0.211 0.000 0.977 14 K CA -0.613 55.592 56.287 -0.136 0.000 0.833 14 K CB 1.071 33.454 32.500 -0.194 0.000 1.208 14 K HN 0.525 nan 8.250 nan 0.000 0.443 15 R N 3.140 123.456 120.500 -0.307 0.000 2.637 15 R HA 0.565 4.906 4.340 0.003 0.000 0.291 15 R C -0.918 175.112 176.300 -0.450 0.000 0.963 15 R CA -0.753 55.205 56.100 -0.238 0.000 0.901 15 R CB 1.238 31.489 30.300 -0.081 0.000 1.160 15 R HN 0.356 nan 8.270 nan 0.000 0.457 16 F N 1.696 121.654 119.950 0.015 0.000 2.552 16 F HA 0.363 4.892 4.527 0.003 0.000 0.369 16 F C 1.021 176.823 175.800 0.002 0.000 1.112 16 F CA -0.116 57.886 58.000 0.002 0.000 1.129 16 F CB 1.460 40.460 39.000 -0.000 0.000 1.360 16 F HN 0.898 nan 8.300 nan 0.000 0.473 17 G N 3.254 112.131 108.800 0.129 0.000 2.536 17 G HA2 -0.383 3.578 3.960 0.003 0.000 0.280 17 G HA3 -0.383 3.578 3.960 0.003 0.000 0.280 17 G C 0.440 175.374 174.900 0.056 0.000 1.152 17 G CA 0.518 45.665 45.100 0.079 0.000 0.970 17 G HN 0.688 nan 8.290 nan 0.000 0.549 18 D N -0.119 120.314 120.400 0.054 0.000 2.358 18 D HA 0.394 5.035 4.640 0.003 0.000 0.224 18 D C 0.563 176.898 176.300 0.059 0.000 1.123 18 D CA 0.173 54.198 54.000 0.043 0.000 0.833 18 D CB 0.542 41.360 40.800 0.029 0.000 0.946 18 D HN 0.506 nan 8.370 nan 0.000 0.505 19 V N 0.882 120.849 119.914 0.089 0.000 2.347 19 V HA 0.290 4.412 4.120 0.003 0.000 0.280 19 V C 0.228 176.394 176.094 0.120 0.000 1.021 19 V CA -0.635 61.728 62.300 0.105 0.000 0.847 19 V CB 1.497 33.398 31.823 0.131 0.000 0.990 19 V HN 0.113 nan 8.190 nan 0.000 0.444 20 T N 4.912 119.521 114.554 0.093 0.000 2.747 20 T HA 0.366 4.718 4.350 0.003 0.000 0.301 20 T C 1.090 175.829 174.700 0.065 0.000 0.952 20 T CA 0.370 62.523 62.100 0.088 0.000 0.983 20 T CB 1.456 70.390 68.868 0.111 0.000 0.930 20 T HN 0.828 nan 8.240 nan 0.000 0.494 21 A N 4.190 127.062 122.820 0.087 0.000 1.935 21 A HA 0.350 4.672 4.320 0.003 0.000 0.214 21 A C 0.815 178.402 177.584 0.006 0.000 1.178 21 A CA 0.583 52.682 52.037 0.105 0.000 0.640 21 A CB 0.363 19.530 19.000 0.278 0.000 0.825 21 A HN 0.585 nan 8.150 nan 0.000 0.447 22 V N 0.087 119.976 119.914 -0.042 0.000 2.638 22 V HA 0.418 4.539 4.120 0.003 0.000 0.306 22 V C -0.569 175.365 176.094 -0.267 0.000 1.052 22 V CA -0.796 61.429 62.300 -0.124 0.000 0.885 22 V CB 1.812 33.586 31.823 -0.082 0.000 0.999 22 V HN 0.400 nan 8.190 nan 0.000 0.424 23 K N 3.243 123.362 120.400 -0.468 0.000 2.502 23 K HA 0.403 4.724 4.320 0.003 0.000 0.254 23 K C -0.187 175.742 176.600 -1.118 0.000 0.947 23 K CA -0.436 55.236 56.287 -1.025 0.000 0.834 23 K CB 1.013 33.036 32.500 -0.794 0.000 1.112 23 K HN 0.724 nan 8.250 nan 0.000 0.427 24 D N 2.969 122.272 120.400 -1.828 0.000 2.720 24 D HA -0.220 4.422 4.640 0.003 0.000 0.229 24 D C -1.114 174.971 176.300 -0.358 0.000 1.198 24 D CA 0.550 54.057 54.000 -0.822 0.000 0.639 24 D CB -0.479 40.069 40.800 -0.420 0.000 1.003 24 D HN 0.403 nan 8.370 nan 0.000 0.411 25 L N 0.776 121.825 121.223 -0.289 0.000 2.281 25 L HA 0.500 4.842 4.340 0.003 0.000 0.285 25 L C -0.445 176.395 176.870 -0.051 0.000 1.074 25 L CA 0.051 54.803 54.840 -0.146 0.000 0.817 25 L CB 1.482 43.466 42.059 -0.125 0.000 1.168 25 L HN 0.075 nan 8.230 nan 0.000 0.434 26 S N 6.039 121.722 115.700 -0.028 0.000 2.519 26 S HA 0.830 5.302 4.470 0.003 0.000 0.309 26 S C -1.233 173.376 174.600 0.014 0.000 1.100 26 S CA -0.469 57.737 58.200 0.011 0.000 1.059 26 S CB 1.406 64.617 63.200 0.019 0.000 1.008 26 S HN 0.625 nan 8.310 nan 0.000 0.478 27 L N 2.973 124.214 121.223 0.030 0.000 2.549 27 L HA 0.533 4.874 4.340 0.003 0.000 0.259 27 L C -1.575 175.322 176.870 0.045 0.000 0.934 27 L CA -0.130 54.731 54.840 0.034 0.000 0.865 27 L CB 1.933 44.011 42.059 0.031 0.000 1.352 27 L HN 0.619 nan 8.230 nan 0.000 0.410 28 E N 4.551 124.777 120.200 0.043 0.000 2.176 28 E HA 0.562 4.914 4.350 0.003 0.000 0.267 28 E C -1.276 175.352 176.600 0.047 0.000 0.893 28 E CA -0.709 55.717 56.400 0.044 0.000 0.761 28 E CB 2.287 32.007 29.700 0.033 0.000 1.133 28 E HN 0.387 nan 8.360 nan 0.000 0.409 29 I N 3.058 123.657 120.570 0.049 0.000 2.377 29 I HA 0.174 4.346 4.170 0.003 0.000 0.293 29 I C 0.121 176.266 176.117 0.046 0.000 0.987 29 I CA -0.462 60.868 61.300 0.051 0.000 1.185 29 I CB 1.126 39.156 38.000 0.051 0.000 1.341 29 I HN 0.210 nan 8.210 nan 0.000 0.455 30 K N 3.279 123.708 120.400 0.049 0.000 2.185 30 K HA 0.185 4.507 4.320 0.003 0.000 0.271 30 K C -0.454 176.171 176.600 0.043 0.000 1.013 30 K CA -0.707 55.606 56.287 0.044 0.000 0.943 30 K CB 0.486 33.015 32.500 0.048 0.000 0.998 30 K HN 0.486 nan 8.250 nan 0.000 0.468 31 D N 0.783 121.204 120.400 0.035 0.000 2.434 31 D HA 0.080 4.721 4.640 0.003 0.000 0.252 31 D C 1.003 177.327 176.300 0.040 0.000 1.185 31 D CA 1.653 55.672 54.000 0.031 0.000 0.886 31 D CB 0.284 41.098 40.800 0.023 0.000 1.148 31 D HN 0.676 nan 8.370 nan 0.000 0.483 32 G N 3.051 111.878 108.800 0.045 0.000 2.199 32 G HA2 -0.285 3.677 3.960 0.003 0.000 0.254 32 G HA3 -0.285 3.677 3.960 0.003 0.000 0.254 32 G C 0.276 175.229 174.900 0.087 0.000 0.982 32 G CA 0.526 45.663 45.100 0.063 0.000 0.632 32 G HN 0.755 nan 8.290 nan 0.000 0.529 33 E N -0.646 119.606 120.200 0.087 0.000 2.314 33 E HA 0.616 4.967 4.350 0.003 0.000 0.262 33 E C -0.650 176.042 176.600 0.154 0.000 1.093 33 E CA -1.138 55.335 56.400 0.123 0.000 0.908 33 E CB 0.979 30.744 29.700 0.108 0.000 1.091 33 E HN 0.316 nan 8.360 nan 0.000 0.425 34 F N 3.164 123.148 119.950 0.057 0.000 2.303 34 F HA 0.253 4.782 4.527 0.002 0.000 0.368 34 F C -0.891 174.943 175.800 0.056 0.000 1.105 34 F CA -1.148 56.886 58.000 0.057 0.000 1.153 34 F CB 0.800 39.809 39.000 0.014 0.000 1.362 34 F HN 0.334 nan 8.300 nan 0.000 0.511 35 L N 8.078 129.414 121.223 0.190 0.000 2.272 35 L HA 0.518 4.860 4.340 0.003 0.000 0.289 35 L C -1.248 175.766 176.870 0.240 0.000 1.032 35 L CA -0.474 54.486 54.840 0.199 0.000 0.810 35 L CB 1.356 43.485 42.059 0.117 0.000 1.205 35 L HN 0.252 nan 8.230 nan 0.000 0.422 36 V N 6.599 126.680 119.914 0.279 0.000 2.427 36 V HA 0.352 4.474 4.120 0.003 0.000 0.286 36 V C 0.377 176.603 176.094 0.220 0.000 1.034 36 V CA -0.657 61.825 62.300 0.304 0.000 0.893 36 V CB 1.766 33.763 31.823 0.290 0.000 0.982 36 V HN 0.570 nan 8.190 nan 0.000 0.452 37 L N 6.124 127.473 121.223 0.210 0.000 2.259 37 L HA 0.487 4.829 4.340 0.003 0.000 0.288 37 L C -0.529 176.447 176.870 0.176 0.000 1.051 37 L CA -0.319 54.613 54.840 0.153 0.000 0.824 37 L CB 1.076 43.201 42.059 0.111 0.000 1.206 37 L HN 0.471 nan 8.230 nan 0.000 0.429 38 L N 3.484 124.816 121.223 0.182 0.000 2.329 38 L HA 0.994 5.336 4.340 0.003 0.000 0.279 38 L C -0.065 176.922 176.870 0.195 0.000 1.014 38 L CA 0.208 55.188 54.840 0.234 0.000 0.814 38 L CB 1.824 44.054 42.059 0.284 0.000 1.257 38 L HN 0.548 nan 8.230 nan 0.000 0.424 39 G N 3.898 112.828 108.800 0.217 0.000 2.387 39 G HA2 0.414 4.376 3.960 0.003 0.000 0.294 39 G HA3 0.414 4.376 3.960 0.003 0.000 0.294 39 G C -3.377 171.621 174.900 0.164 0.000 1.509 39 G CA -0.708 44.417 45.100 0.042 0.000 0.806 39 G HN 0.518 nan 8.290 nan 0.000 0.546 40 P HA 0.296 nan 4.420 nan 0.000 0.272 40 P C 0.457 177.834 177.300 0.129 0.000 1.240 40 P CA -0.064 63.164 63.100 0.214 0.000 0.791 40 P CB 1.200 33.013 31.700 0.187 0.000 0.978 41 S N -0.061 115.722 115.700 0.137 0.000 2.563 41 S HA 0.280 4.752 4.470 0.003 0.000 0.294 41 S C 1.393 176.005 174.600 0.020 0.000 1.279 41 S CA 1.101 59.329 58.200 0.048 0.000 1.069 41 S CB -1.580 61.639 63.200 0.031 0.000 0.828 41 S HN 0.914 nan 8.310 nan 0.000 0.497 42 G N 2.568 111.366 108.800 -0.003 0.000 2.143 42 G HA2 -0.299 3.662 3.960 0.003 0.000 0.249 42 G HA3 -0.299 3.662 3.960 0.003 0.000 0.249 42 G C 0.914 175.801 174.900 -0.023 0.000 0.981 42 G CA 0.480 45.573 45.100 -0.012 0.000 0.665 42 G HN 1.685 nan 8.290 nan 0.000 0.528 43 C N -0.908 118.374 119.300 -0.030 0.000 2.562 43 C HA 0.598 5.060 4.460 0.003 0.000 0.266 43 C C 2.320 177.277 174.990 -0.055 0.000 1.382 43 C CA 0.801 59.777 59.018 -0.069 0.000 1.742 43 C CB -0.782 26.901 27.740 -0.095 0.000 1.812 43 C HN 2.347 nan 8.230 nan 0.000 0.559 44 G N 1.718 110.508 108.800 -0.017 0.000 2.176 44 G HA2 -0.288 3.674 3.960 0.003 0.000 0.232 44 G HA3 -0.288 3.674 3.960 0.003 0.000 0.232 44 G C 0.879 175.785 174.900 0.010 0.000 0.986 44 G CA 0.485 45.587 45.100 0.003 0.000 0.643 44 G HN 0.730 nan 8.290 nan 0.000 0.522 45 K N -0.493 119.912 120.400 0.009 0.000 2.097 45 K HA -0.013 4.308 4.320 0.003 0.000 0.206 45 K C 2.053 178.670 176.600 0.028 0.000 1.049 45 K CA 1.818 58.119 56.287 0.023 0.000 0.933 45 K CB -0.580 31.944 32.500 0.040 0.000 0.717 45 K HN 0.205 nan 8.250 nan 0.000 0.442 46 T N 1.213 115.781 114.554 0.022 0.000 2.777 46 T HA -0.078 4.273 4.350 0.003 0.000 0.266 46 T C 1.848 176.575 174.700 0.045 0.000 1.040 46 T CA 1.831 63.943 62.100 0.020 0.000 1.141 46 T CB -0.358 68.511 68.868 0.000 0.000 0.868 46 T HN 0.386 nan 8.240 nan 0.000 0.444 47 T N 1.700 116.296 114.554 0.069 0.000 2.788 47 T HA -0.102 4.250 4.350 0.003 0.000 0.268 47 T C 2.261 177.009 174.700 0.080 0.000 1.044 47 T CA 1.516 63.686 62.100 0.117 0.000 1.139 47 T CB -0.591 68.388 68.868 0.186 0.000 0.867 47 T HN 0.381 nan 8.240 nan 0.000 0.454 48 T N 2.209 116.794 114.554 0.052 0.000 2.708 48 T HA -0.031 4.320 4.350 0.003 0.000 0.266 48 T C 1.888 176.615 174.700 0.046 0.000 1.037 48 T CA 0.845 62.968 62.100 0.037 0.000 1.146 48 T CB -0.456 68.426 68.868 0.023 0.000 0.865 48 T HN 0.107 nan 8.240 nan 0.000 0.435 49 L N 0.751 122.002 121.223 0.045 0.000 2.046 49 L HA 0.046 4.387 4.340 0.003 0.000 0.208 49 L C 1.413 178.315 176.870 0.053 0.000 1.077 49 L CA 1.501 56.368 54.840 0.045 0.000 0.747 49 L CB -0.325 41.754 42.059 0.033 0.000 0.896 49 L HN 0.090 nan 8.230 nan 0.000 0.432 53 A N 0.928 123.782 122.820 0.056 0.000 1.968 53 A HA 0.331 4.652 4.320 0.003 0.000 0.217 53 A C 1.882 179.487 177.584 0.035 0.000 1.169 53 A CA 1.956 54.017 52.037 0.042 0.000 0.638 53 A CB -0.542 18.487 19.000 0.047 0.000 0.812 53 A HN 1.038 nan 8.150 nan 0.000 0.446 54 G N -1.970 106.881 108.800 0.086 0.000 2.144 54 G HA2 -0.196 3.765 3.960 0.003 0.000 0.218 54 G HA3 -0.196 3.765 3.960 0.003 0.000 0.218 54 G C 0.669 175.653 174.900 0.140 0.000 0.988 54 G CA 0.346 45.505 45.100 0.097 0.000 0.659 54 G HN 0.401 nan 8.290 nan 0.000 0.522 55 L N -0.395 120.921 121.223 0.155 0.000 2.341 55 L HA 0.337 4.678 4.340 0.003 0.000 0.214 55 L C 1.216 178.233 176.870 0.246 0.000 1.115 55 L CA 0.872 55.807 54.840 0.158 0.000 0.820 55 L CB 0.050 42.167 42.059 0.096 0.000 0.944 55 L HN 0.329 nan 8.230 nan 0.000 0.452 56 E N -0.242 120.112 120.200 0.256 0.000 2.317 56 E HA 0.283 4.634 4.350 0.003 0.000 0.270 56 E C -1.029 175.601 176.600 0.050 0.000 0.885 56 E CA -0.533 55.962 56.400 0.159 0.000 0.760 56 E CB 2.588 32.365 29.700 0.128 0.000 1.227 56 E HN -0.001 nan 8.360 nan 0.000 0.434 57 E N 2.673 122.696 120.200 -0.296 0.000 2.216 57 E HA 0.322 4.674 4.350 0.003 0.000 0.279 57 E C -2.413 174.016 176.600 -0.286 0.000 0.997 57 E CA -2.215 53.834 56.400 -0.585 0.000 0.817 57 E CB 1.025 30.044 29.700 -1.134 0.000 1.096 57 E HN 0.089 nan 8.360 nan 0.000 0.393 58 P HA 0.067 nan 4.420 nan 0.000 0.272 58 P C -0.045 177.166 177.300 -0.147 0.000 1.240 58 P CA -0.241 62.787 63.100 -0.120 0.000 0.791 58 P CB 0.761 32.430 31.700 -0.052 0.000 0.978 59 T N -0.521 113.966 114.554 -0.110 0.000 2.978 59 T HA 0.047 4.399 4.350 0.003 0.000 0.262 59 T C 0.707 175.349 174.700 -0.097 0.000 1.063 59 T CA 0.873 62.900 62.100 -0.122 0.000 1.140 59 T CB -0.096 68.707 68.868 -0.108 0.000 0.886 59 T HN 0.373 nan 8.240 nan 0.000 0.470 60 R N -1.100 119.379 120.500 -0.035 0.000 2.687 60 R HA 0.488 4.829 4.340 0.003 0.000 0.265 60 R C -1.309 175.026 176.300 0.059 0.000 1.048 60 R CA 0.200 56.279 56.100 -0.036 0.000 0.884 60 R CB 1.128 31.343 30.300 -0.142 0.000 1.258 60 R HN 0.351 nan 8.270 nan 0.000 0.469 61 G N 1.495 110.319 108.800 0.041 0.000 2.525 61 G HA2 -0.035 3.927 3.960 0.003 0.000 0.685 61 G HA3 -0.035 3.927 3.960 0.003 0.000 0.685 61 G C -1.925 172.992 174.900 0.029 0.000 1.290 61 G CA -0.834 44.312 45.100 0.077 0.000 0.915 61 G HN 0.523 nan 8.290 nan 0.000 0.548 62 Q N -1.068 118.756 119.800 0.040 0.000 2.394 62 Q HA 0.835 5.177 4.340 0.003 0.000 0.273 62 Q C -0.134 175.851 176.000 -0.025 0.000 1.089 62 Q CA -0.492 55.291 55.803 -0.033 0.000 0.812 62 Q CB 2.407 31.136 28.738 -0.015 0.000 1.353 62 Q HN 0.695 nan 8.270 nan 0.000 0.438 63 I N 1.858 122.339 120.570 -0.148 0.000 2.498 63 I HA 0.459 4.630 4.170 0.003 0.000 0.290 63 I C -1.251 174.744 176.117 -0.204 0.000 1.032 63 I CA -0.874 60.389 61.300 -0.062 0.000 1.073 63 I CB 1.282 39.276 38.000 -0.011 0.000 1.251 63 I HN 0.547 nan 8.210 nan 0.000 0.426 64 Y N 5.697 126.015 120.300 0.029 0.000 2.485 64 Y HA 0.640 5.192 4.550 0.003 0.000 0.345 64 Y C -0.211 175.699 175.900 0.016 0.000 0.998 64 Y CA -0.753 57.360 58.100 0.022 0.000 1.059 64 Y CB 2.336 40.807 38.460 0.019 0.000 1.234 64 Y HN 0.295 nan 8.280 nan 0.000 0.461 65 I N 2.121 122.796 120.570 0.175 0.000 2.476 65 I HA 0.215 4.387 4.170 0.003 0.000 0.281 65 I C -0.602 175.570 176.117 0.091 0.000 1.040 65 I CA -0.570 60.787 61.300 0.096 0.000 1.094 65 I CB 1.496 39.523 38.000 0.045 0.000 1.219 65 I HN 0.769 nan 8.210 nan 0.000 0.450 66 E N 4.369 124.611 120.200 0.071 0.000 2.297 66 E HA -0.243 4.109 4.350 0.003 0.000 0.228 66 E C -0.452 176.182 176.600 0.056 0.000 1.213 66 E CA 0.524 56.952 56.400 0.046 0.000 0.712 66 E CB -0.764 28.953 29.700 0.028 0.000 1.202 66 E HN 0.777 nan 8.360 nan 0.000 0.376 67 D N -1.599 118.844 120.400 0.071 0.000 3.079 67 D HA -0.191 4.451 4.640 0.003 0.000 0.214 67 D C -0.387 176.035 176.300 0.203 0.000 1.145 67 D CA 1.372 55.400 54.000 0.047 0.000 0.958 67 D CB -1.391 39.397 40.800 -0.019 0.000 1.117 67 D HN 0.538 nan 8.370 nan 0.000 0.416 68 N N 0.291 119.141 118.700 0.251 0.000 2.424 68 N HA 0.380 5.122 4.740 0.003 0.000 0.271 68 N C -0.314 175.310 175.510 0.190 0.000 0.985 68 N CA -0.730 52.441 53.050 0.201 0.000 0.921 68 N CB 1.603 40.143 38.487 0.088 0.000 1.149 68 N HN -0.025 nan 8.380 nan 0.000 0.492 69 L N 4.350 125.611 121.223 0.062 0.000 2.477 69 L HA 0.072 4.414 4.340 0.003 0.000 0.272 69 L C 0.794 177.558 176.870 -0.176 0.000 1.157 69 L CA 0.343 54.973 54.840 -0.349 0.000 0.889 69 L CB 0.768 42.633 42.059 -0.324 0.000 1.158 69 L HN 0.544 nan 8.230 nan 0.000 0.473 70 V N 2.080 121.887 119.914 -0.179 0.000 3.645 70 V HA 0.726 4.848 4.120 0.003 0.000 0.275 70 V C 0.498 176.578 176.094 -0.023 0.000 1.356 70 V CA 0.448 62.704 62.300 -0.072 0.000 1.051 70 V CB -0.388 31.412 31.823 -0.038 0.000 0.828 70 V HN 0.895 nan 8.190 nan 0.000 0.441 71 A N 0.308 123.083 122.820 -0.075 0.000 2.491 71 A HA 0.721 5.043 4.320 0.003 0.000 0.293 71 A C -1.779 175.763 177.584 -0.071 0.000 1.047 71 A CA 0.025 52.065 52.037 0.005 0.000 0.735 71 A CB 1.661 20.705 19.000 0.073 0.000 1.281 71 A HN 0.227 nan 8.150 nan 0.000 0.398 72 D N 3.805 124.181 120.400 -0.040 0.000 2.296 72 D HA 0.208 4.849 4.640 0.003 0.000 0.224 72 D C -2.250 174.023 176.300 -0.045 0.000 1.324 72 D CA -0.683 53.285 54.000 -0.054 0.000 0.940 72 D CB 1.891 42.652 40.800 -0.065 0.000 1.492 72 D HN 0.162 nan 8.370 nan 0.000 0.531 73 P HA -0.140 nan 4.420 nan 0.000 0.218 73 P C 0.838 178.100 177.300 -0.064 0.000 1.148 73 P CA 1.040 64.087 63.100 -0.089 0.000 0.822 73 P CB 0.582 32.206 31.700 -0.127 0.000 0.784 74 E N -0.235 119.932 120.200 -0.055 0.000 2.347 74 E HA -0.062 4.290 4.350 0.003 0.000 0.196 74 E C 1.500 178.082 176.600 -0.031 0.000 1.008 74 E CA 0.590 56.963 56.400 -0.046 0.000 0.852 74 E CB -0.048 29.624 29.700 -0.046 0.000 0.783 74 E HN 0.250 nan 8.360 nan 0.000 0.505 75 K N -0.404 119.981 120.400 -0.025 0.000 2.358 75 K HA 0.119 4.441 4.320 0.003 0.000 0.197 75 K C 0.808 177.404 176.600 -0.007 0.000 1.025 75 K CA 0.485 56.764 56.287 -0.014 0.000 1.104 75 K CB 1.203 33.695 32.500 -0.013 0.000 0.855 75 K HN 0.199 nan 8.250 nan 0.000 0.531 76 G N 1.641 110.437 108.800 -0.007 0.000 2.221 76 G HA2 -0.228 3.734 3.960 0.003 0.000 0.265 76 G HA3 -0.228 3.734 3.960 0.003 0.000 0.265 76 G C -0.068 174.853 174.900 0.036 0.000 1.041 76 G CA 0.244 45.351 45.100 0.011 0.000 0.807 76 G HN 0.114 nan 8.290 nan 0.000 0.502 77 V N 0.516 120.452 119.914 0.037 0.000 2.328 77 V HA 0.682 4.804 4.120 0.003 0.000 0.278 77 V C -0.362 175.824 176.094 0.153 0.000 1.021 77 V CA -0.573 61.761 62.300 0.055 0.000 0.838 77 V CB 1.338 33.162 31.823 0.001 0.000 0.999 77 V HN 0.445 nan 8.190 nan 0.000 0.447 78 F N 6.002 125.926 119.950 -0.043 0.000 2.971 78 F HA 0.488 5.016 4.527 0.003 0.000 0.373 78 F C -0.373 175.408 175.800 -0.032 0.000 1.288 78 F CA -0.955 57.022 58.000 -0.038 0.000 1.204 78 F CB 0.969 39.952 39.000 -0.029 0.000 1.852 78 F HN 0.243 nan 8.300 nan 0.000 0.624 79 V N 6.874 126.716 119.914 -0.121 0.000 2.529 79 V HA 0.180 4.301 4.120 0.003 0.000 0.292 79 V C -1.622 174.248 176.094 -0.373 0.000 1.028 79 V CA -0.955 61.224 62.300 -0.201 0.000 1.074 79 V CB 0.135 31.896 31.823 -0.103 0.000 0.958 79 V HN 0.460 nan 8.190 nan 0.000 0.481 80 P HA 0.153 nan 4.420 nan 0.000 0.269 80 P C -2.277 174.894 177.300 -0.216 0.000 1.215 80 P CA -1.526 61.365 63.100 -0.349 0.000 0.780 80 P CB 0.393 31.949 31.700 -0.239 0.000 0.898 81 P HA -0.224 nan 4.420 nan 0.000 0.217 81 P C 1.701 178.952 177.300 -0.081 0.000 1.158 81 P CA 2.183 65.223 63.100 -0.100 0.000 0.887 81 P CB -0.130 31.528 31.700 -0.069 0.000 0.792 82 K N -0.195 120.156 120.400 -0.082 0.000 2.063 82 K HA -0.200 4.121 4.320 0.003 0.000 0.208 82 K C 1.699 178.259 176.600 -0.066 0.000 1.048 82 K CA 1.397 57.644 56.287 -0.067 0.000 0.928 82 K CB -0.217 32.244 32.500 -0.064 0.000 0.713 82 K HN 0.021 nan 8.250 nan 0.000 0.442 83 E N 0.265 120.418 120.200 -0.077 0.000 2.427 83 E HA -0.087 4.265 4.350 0.003 0.000 0.196 83 E C 1.728 178.292 176.600 -0.059 0.000 1.028 83 E CA 0.608 56.969 56.400 -0.066 0.000 0.864 83 E CB 0.134 29.790 29.700 -0.073 0.000 0.813 83 E HN 0.362 nan 8.360 nan 0.000 0.514 84 R N 0.520 120.982 120.500 -0.064 0.000 2.210 84 R HA -0.026 4.316 4.340 0.003 0.000 0.203 84 R C 0.159 176.431 176.300 -0.046 0.000 1.010 84 R CA 0.485 56.555 56.100 -0.049 0.000 1.008 84 R CB 0.102 30.373 30.300 -0.048 0.000 0.923 84 R HN -0.058 nan 8.270 nan 0.000 0.469 85 D N 0.367 120.734 120.400 -0.055 0.000 2.775 85 D HA -0.117 4.524 4.640 0.003 0.000 0.235 85 D C -1.074 175.176 176.300 -0.082 0.000 1.120 85 D CA 0.763 54.724 54.000 -0.066 0.000 0.708 85 D CB -0.829 39.934 40.800 -0.062 0.000 1.084 85 D HN 0.138 nan 8.370 nan 0.000 0.434 86 V N -2.653 117.221 119.914 -0.068 0.000 2.588 86 V HA 1.006 5.128 4.120 0.003 0.000 0.304 86 V C 0.199 176.269 176.094 -0.040 0.000 1.042 86 V CA -0.175 62.086 62.300 -0.066 0.000 0.877 86 V CB 1.853 33.657 31.823 -0.031 0.000 0.996 86 V HN 0.435 nan 8.190 nan 0.000 0.425 90 F N 0.072 120.082 119.950 0.100 0.000 3.091 90 F HA -0.237 4.292 4.527 0.003 0.000 0.288 90 F C 0.773 176.629 175.800 0.092 0.000 0.907 90 F CA 0.817 58.854 58.000 0.062 0.000 1.028 90 F CB -0.361 38.639 39.000 0.000 0.000 1.022 90 F HN 0.925 nan 8.300 nan 0.000 0.665 91 Q N 0.118 120.182 119.800 0.441 0.000 2.535 91 Q HA 0.166 4.508 4.340 0.003 0.000 0.228 91 Q C 0.559 176.792 176.000 0.389 0.000 1.062 91 Q CA 0.343 56.336 55.803 0.315 0.000 0.967 91 Q CB 0.855 29.726 28.738 0.222 0.000 1.273 91 Q HN 0.220 nan 8.270 nan 0.000 0.554 92 S N 1.585 117.421 115.700 0.227 0.000 3.065 92 S HA 0.292 4.763 4.470 0.003 0.000 0.311 92 S C -1.560 173.196 174.600 0.259 0.000 1.204 92 S CA -0.381 57.920 58.200 0.169 0.000 1.040 92 S CB -0.973 62.265 63.200 0.063 0.000 1.436 92 S HN 0.456 nan 8.310 nan 0.000 0.532 93 Y N 1.272 121.579 120.300 0.013 0.000 2.479 93 Y HA 0.755 5.307 4.550 0.002 0.000 0.338 93 Y C -0.274 175.579 175.900 -0.079 0.000 1.055 93 Y CA -1.579 56.503 58.100 -0.030 0.000 1.023 93 Y CB 0.419 38.859 38.460 -0.032 0.000 1.287 93 Y HN 0.378 nan 8.280 nan 0.000 0.447 94 A N 4.224 126.993 122.820 -0.084 0.000 2.448 94 A HA 0.364 4.686 4.320 0.003 0.000 0.239 94 A C 0.036 177.396 177.584 -0.374 0.000 1.080 94 A CA -0.478 51.446 52.037 -0.188 0.000 0.779 94 A CB 0.108 19.052 19.000 -0.093 0.000 1.026 94 A HN 0.861 nan 8.150 nan 0.000 0.499 95 L N 0.258 121.282 121.223 -0.331 0.000 2.467 95 L HA 0.055 4.397 4.340 0.003 0.000 0.270 95 L C -0.535 176.143 176.870 -0.320 0.000 1.205 95 L CA -0.176 54.437 54.840 -0.378 0.000 0.828 95 L CB 0.099 42.032 42.059 -0.211 0.000 1.101 95 L HN 0.638 nan 8.230 nan 0.000 0.479 96 Y N 3.180 123.429 120.300 -0.085 0.000 2.637 96 Y HA 0.062 4.614 4.550 0.002 0.000 0.350 96 Y C -1.083 174.729 175.900 -0.147 0.000 1.069 96 Y CA -2.167 55.871 58.100 -0.102 0.000 1.397 96 Y CB -0.388 37.986 38.460 -0.144 0.000 1.163 96 Y HN 0.434 nan 8.280 nan 0.000 0.527 97 P HA -0.199 nan 4.420 nan 0.000 0.217 97 P C 0.147 177.243 177.300 -0.340 0.000 1.148 97 P CA 1.715 64.643 63.100 -0.286 0.000 0.828 97 P CB 0.416 31.846 31.700 -0.451 0.000 0.783 101 V N 0.262 120.227 119.914 0.085 0.000 2.343 101 V HA -0.102 4.019 4.120 0.003 0.000 0.247 101 V C 2.097 178.250 176.094 0.099 0.000 1.051 101 V CA 2.307 64.647 62.300 0.067 0.000 1.036 101 V CB -1.215 30.639 31.823 0.051 0.000 0.654 101 V HN 0.820 nan 8.190 nan 0.000 0.451 102 Y N 1.375 121.689 120.300 0.023 0.000 2.081 102 Y HA -0.298 4.254 4.550 0.002 0.000 0.280 102 Y C 2.475 178.407 175.900 0.053 0.000 1.163 102 Y CA 2.299 60.419 58.100 0.032 0.000 1.135 102 Y CB -0.239 38.238 38.460 0.028 0.000 0.970 102 Y HN 0.305 nan 8.280 nan 0.000 0.498 103 D N -0.353 120.229 120.400 0.305 0.000 2.219 103 D HA -0.178 4.464 4.640 0.003 0.000 0.205 103 D C 1.772 178.158 176.300 0.143 0.000 0.970 103 D CA 0.860 54.990 54.000 0.217 0.000 0.851 103 D CB -0.400 40.501 40.800 0.169 0.000 0.943 103 D HN 0.476 nan 8.370 nan 0.000 0.488 104 N N 0.635 119.411 118.700 0.126 0.000 2.120 104 N HA -0.076 4.665 4.740 0.003 0.000 0.188 104 N C 1.999 177.603 175.510 0.157 0.000 1.024 104 N CA 0.636 53.791 53.050 0.175 0.000 0.852 104 N CB 0.060 38.601 38.487 0.089 0.000 1.003 104 N HN 0.262 nan 8.380 nan 0.000 0.424 105 I N 0.667 121.263 120.570 0.043 0.000 2.500 105 I HA -0.108 4.063 4.170 0.003 0.000 0.252 105 I C 2.259 178.369 176.117 -0.011 0.000 1.142 105 I CA 0.425 61.716 61.300 -0.015 0.000 1.451 105 I CB -0.134 37.805 38.000 -0.101 0.000 1.093 105 I HN 0.023 nan 8.210 nan 0.000 0.430 106 A N 0.514 123.309 122.820 -0.043 0.000 2.016 106 A HA -0.173 4.149 4.320 0.003 0.000 0.217 106 A C 2.120 179.782 177.584 0.130 0.000 1.162 106 A CA 0.702 52.724 52.037 -0.024 0.000 0.662 106 A CB -0.737 18.216 19.000 -0.078 0.000 0.812 106 A HN 0.348 nan 8.150 nan 0.000 0.450 107 F N 1.379 121.344 119.950 0.025 0.000 2.087 107 F HA -0.147 4.382 4.527 0.003 0.000 0.299 107 F C -0.622 175.205 175.800 0.045 0.000 1.100 107 F CA 2.146 60.169 58.000 0.038 0.000 1.226 107 F CB -1.364 37.674 39.000 0.063 0.000 0.983 107 F HN 0.173 nan 8.300 nan 0.000 0.479 108 P HA -0.176 nan 4.420 nan 0.000 0.216 108 P C 1.999 179.257 177.300 -0.071 0.000 1.150 108 P CA 1.686 64.773 63.100 -0.022 0.000 0.837 108 P CB -0.091 31.654 31.700 0.076 0.000 0.786 109 L N -0.970 120.234 121.223 -0.032 0.000 2.162 109 L HA -0.033 4.308 4.340 0.003 0.000 0.205 109 L C 2.511 179.348 176.870 -0.054 0.000 1.086 109 L CA 1.117 55.937 54.840 -0.034 0.000 0.778 109 L CB -0.665 41.388 42.059 -0.011 0.000 0.928 109 L HN -0.075 nan 8.230 nan 0.000 0.446 110 K N 1.046 121.413 120.400 -0.054 0.000 2.097 110 K HA -0.153 4.169 4.320 0.003 0.000 0.206 110 K C 2.020 178.544 176.600 -0.127 0.000 1.049 110 K CA 1.250 57.508 56.287 -0.048 0.000 0.933 110 K CB -0.038 32.478 32.500 0.028 0.000 0.717 110 K HN 0.236 nan 8.250 nan 0.000 0.442 111 L N 0.296 121.363 121.223 -0.261 0.000 2.465 111 L HA -0.046 4.295 4.340 0.003 0.000 0.224 111 L C 1.534 178.310 176.870 -0.157 0.000 1.145 111 L CA 0.673 55.346 54.840 -0.278 0.000 0.834 111 L CB -0.018 41.774 42.059 -0.445 0.000 0.944 111 L HN 0.088 nan 8.230 nan 0.000 0.451 112 R N -0.017 120.414 120.500 -0.114 0.000 2.586 112 R HA 0.143 4.484 4.340 0.003 0.000 0.336 112 R C -0.037 176.232 176.300 -0.051 0.000 1.060 112 R CA -0.164 55.891 56.100 -0.075 0.000 1.079 112 R CB 0.334 30.596 30.300 -0.062 0.000 1.317 112 R HN 0.072 nan 8.270 nan 0.000 0.568 113 K N -0.334 120.038 120.400 -0.047 0.000 3.192 113 K HA -0.127 4.194 4.320 0.003 0.000 0.278 113 K C -0.471 176.118 176.600 -0.018 0.000 1.164 113 K CA 0.413 56.683 56.287 -0.029 0.000 0.816 113 K CB -1.782 30.702 32.500 -0.027 0.000 1.256 113 K HN -0.011 nan 8.250 nan 0.000 0.497 114 V N 1.311 121.215 119.914 -0.016 0.000 2.530 114 V HA 0.157 4.278 4.120 0.003 0.000 0.282 114 V C -1.635 174.463 176.094 0.006 0.000 1.048 114 V CA -1.499 60.797 62.300 -0.006 0.000 0.997 114 V CB 0.885 32.704 31.823 -0.005 0.000 0.987 114 V HN 0.016 nan 8.190 nan 0.000 0.477 115 P HA 0.007 nan 4.420 nan 0.000 0.264 115 P C 0.847 178.165 177.300 0.030 0.000 1.183 115 P CA 0.074 63.185 63.100 0.017 0.000 0.763 115 P CB 0.507 32.216 31.700 0.015 0.000 0.807 116 K N 2.613 123.036 120.400 0.038 0.000 2.089 116 K HA -0.290 4.031 4.320 0.003 0.000 0.210 116 K C 1.643 178.283 176.600 0.067 0.000 1.048 116 K CA 1.594 57.916 56.287 0.059 0.000 0.926 116 K CB -0.053 32.480 32.500 0.055 0.000 0.714 116 K HN 0.400 nan 8.250 nan 0.000 0.448 117 Q N 0.487 120.316 119.800 0.049 0.000 2.046 117 Q HA -0.187 4.155 4.340 0.003 0.000 0.200 117 Q C 1.974 178.003 176.000 0.048 0.000 0.975 117 Q CA 1.504 57.336 55.803 0.049 0.000 0.836 117 Q CB -0.157 28.602 28.738 0.035 0.000 0.896 117 Q HN 0.502 nan 8.270 nan 0.000 0.428 118 E N 0.298 120.519 120.200 0.035 0.000 2.077 118 E HA -0.154 4.197 4.350 0.003 0.000 0.193 118 E C 2.108 178.725 176.600 0.028 0.000 0.989 118 E CA 0.674 57.091 56.400 0.027 0.000 0.800 118 E CB -0.050 29.661 29.700 0.018 0.000 0.746 118 E HN 0.296 nan 8.360 nan 0.000 0.452 119 I N 1.030 121.620 120.570 0.033 0.000 2.163 119 I HA -0.286 3.886 4.170 0.003 0.000 0.243 119 I C 2.335 178.467 176.117 0.024 0.000 1.085 119 I CA 1.684 62.997 61.300 0.022 0.000 1.347 119 I CB -0.378 37.646 38.000 0.039 0.000 1.044 119 I HN 0.210 nan 8.210 nan 0.000 0.408 120 D N 0.994 121.453 120.400 0.099 0.000 2.104 120 D HA -0.260 4.382 4.640 0.003 0.000 0.194 120 D C 2.214 178.572 176.300 0.096 0.000 0.994 120 D CA 1.567 55.671 54.000 0.174 0.000 0.830 120 D CB -0.015 40.904 40.800 0.198 0.000 0.959 120 D HN 0.120 nan 8.370 nan 0.000 0.452 121 K N -0.013 120.425 120.400 0.063 0.000 1.991 121 K HA -0.184 4.138 4.320 0.003 0.000 0.212 121 K C 2.325 178.940 176.600 0.025 0.000 1.049 121 K CA 1.214 57.527 56.287 0.044 0.000 0.932 121 K CB -0.031 32.490 32.500 0.035 0.000 0.717 121 K HN 0.056 nan 8.250 nan 0.000 0.441 122 R N 0.146 120.653 120.500 0.011 0.000 2.096 122 R HA -0.089 4.253 4.340 0.003 0.000 0.235 122 R C 2.329 178.612 176.300 -0.029 0.000 1.127 122 R CA 1.333 57.431 56.100 -0.002 0.000 0.968 122 R CB -0.302 29.997 30.300 -0.001 0.000 0.861 122 R HN 0.079 nan 8.270 nan 0.000 0.440 123 V N 1.031 120.901 119.914 -0.074 0.000 2.343 123 V HA -0.242 3.879 4.120 0.003 0.000 0.247 123 V C 2.248 178.291 176.094 -0.085 0.000 1.051 123 V CA 1.747 63.952 62.300 -0.157 0.000 1.036 123 V CB -0.442 31.123 31.823 -0.430 0.000 0.654 123 V HN 0.300 nan 8.190 nan 0.000 0.451 124 R N -0.176 120.316 120.500 -0.013 0.000 2.092 124 R HA -0.142 4.200 4.340 0.003 0.000 0.231 124 R C 2.279 178.591 176.300 0.020 0.000 1.119 124 R CA 1.507 57.628 56.100 0.036 0.000 0.970 124 R CB -0.276 30.070 30.300 0.076 0.000 0.864 124 R HN 0.638 nan 8.270 nan 0.000 0.440 125 E N 0.268 120.475 120.200 0.013 0.000 2.051 125 E HA -0.158 4.193 4.350 0.003 0.000 0.192 125 E C 2.066 178.670 176.600 0.006 0.000 0.991 125 E CA 1.391 57.799 56.400 0.014 0.000 0.799 125 E CB -0.068 29.641 29.700 0.016 0.000 0.748 125 E HN 0.079 nan 8.360 nan 0.000 0.449 126 V N 1.501 121.412 119.914 -0.006 0.000 2.343 126 V HA -0.270 3.852 4.120 0.003 0.000 0.247 126 V C 2.337 178.420 176.094 -0.018 0.000 1.051 126 V CA 1.813 64.104 62.300 -0.015 0.000 1.036 126 V CB -0.692 31.113 31.823 -0.031 0.000 0.654 126 V HN 0.322 nan 8.190 nan 0.000 0.451 127 A N -0.371 122.439 122.820 -0.017 0.000 1.902 127 A HA -0.164 4.157 4.320 0.003 0.000 0.217 127 A C 1.552 179.138 177.584 0.004 0.000 1.181 127 A CA 1.396 53.429 52.037 -0.007 0.000 0.623 127 A CB -0.313 18.693 19.000 0.010 0.000 0.818 127 A HN 0.565 nan 8.150 nan 0.000 0.443 131 G N 1.531 110.332 108.800 0.001 0.000 2.359 131 G HA2 -0.268 3.694 3.960 0.003 0.000 0.298 131 G HA3 -0.268 3.694 3.960 0.003 0.000 0.298 131 G C 0.262 175.165 174.900 0.005 0.000 1.030 131 G CA 0.795 45.898 45.100 0.004 0.000 1.149 131 G HN 0.359 nan 8.290 nan 0.000 0.512 132 L N -0.761 120.466 121.223 0.007 0.000 3.086 132 L HA 0.119 4.460 4.340 0.003 0.000 0.274 132 L C 2.512 179.396 176.870 0.023 0.000 1.184 132 L CA 0.552 55.398 54.840 0.010 0.000 1.002 132 L CB -0.007 42.053 42.059 0.001 0.000 1.383 132 L HN 0.261 nan 8.230 nan 0.000 0.582 133 T N 0.277 114.846 114.554 0.026 0.000 2.680 133 T HA -0.254 4.098 4.350 0.003 0.000 0.268 133 T C 1.396 176.120 174.700 0.039 0.000 1.033 133 T CA 1.714 63.837 62.100 0.038 0.000 1.152 133 T CB -0.122 68.765 68.868 0.032 0.000 0.859 133 T HN 0.379 nan 8.240 nan 0.000 0.452 134 E N 0.159 120.376 120.200 0.028 0.000 2.494 134 E HA 0.150 4.502 4.350 0.003 0.000 0.193 134 E C 1.091 177.706 176.600 0.024 0.000 1.074 134 E CA 0.153 56.567 56.400 0.024 0.000 0.867 134 E CB 0.042 29.752 29.700 0.016 0.000 0.924 134 E HN 0.473 nan 8.360 nan 0.000 0.502 135 L N -0.045 121.196 121.223 0.030 0.000 2.858 135 L HA 0.151 4.492 4.340 0.003 0.000 0.251 135 L C 1.671 178.569 176.870 0.046 0.000 1.149 135 L CA -0.061 54.796 54.840 0.028 0.000 0.955 135 L CB 0.255 42.325 42.059 0.019 0.000 1.289 135 L HN 0.130 nan 8.230 nan 0.000 0.542 136 L N 0.549 121.813 121.223 0.068 0.000 2.089 136 L HA -0.242 4.100 4.340 0.003 0.000 0.213 136 L C 1.535 178.470 176.870 0.109 0.000 1.079 136 L CA 1.358 56.270 54.840 0.120 0.000 0.758 136 L CB -0.343 41.816 42.059 0.167 0.000 0.891 136 L HN 0.493 nan 8.230 nan 0.000 0.433 137 N N -0.693 118.041 118.700 0.056 0.000 2.270 137 N HA 0.057 4.798 4.740 0.003 0.000 0.198 137 N C 0.195 175.723 175.510 0.030 0.000 1.117 137 N CA 0.144 53.213 53.050 0.032 0.000 0.845 137 N CB 0.319 38.808 38.487 0.003 0.000 0.980 137 N HN 0.184 nan 8.380 nan 0.000 0.486 138 R N 1.068 121.588 120.500 0.034 0.000 2.528 138 R HA 0.301 4.642 4.340 0.003 0.000 0.271 138 R C 0.639 176.955 176.300 0.026 0.000 1.056 138 R CA -0.308 55.806 56.100 0.024 0.000 1.117 138 R CB 0.986 31.297 30.300 0.018 0.000 1.085 138 R HN -0.133 nan 8.270 nan 0.000 0.530 139 K N 1.756 122.167 120.400 0.018 0.000 2.098 139 K HA 0.260 4.582 4.320 0.003 0.000 0.258 139 K C -1.677 174.921 176.600 -0.004 0.000 0.973 139 K CA -2.199 54.095 56.287 0.013 0.000 0.898 139 K CB 0.849 33.360 32.500 0.018 0.000 1.057 139 K HN 0.135 nan 8.250 nan 0.000 0.447 140 P HA -0.236 nan 4.420 nan 0.000 0.218 140 P C 0.830 178.111 177.300 -0.032 0.000 1.154 140 P CA 1.774 64.852 63.100 -0.036 0.000 0.872 140 P CB 0.122 31.785 31.700 -0.062 0.000 0.790 141 R N -0.019 120.463 120.500 -0.029 0.000 2.328 141 R HA -0.031 4.311 4.340 0.003 0.000 0.207 141 R C 1.285 177.578 176.300 -0.010 0.000 1.056 141 R CA 1.118 57.206 56.100 -0.021 0.000 1.016 141 R CB -0.852 29.438 30.300 -0.017 0.000 0.872 141 R HN 0.274 nan 8.270 nan 0.000 0.471 142 E N 0.873 121.069 120.200 -0.007 0.000 2.474 142 E HA 0.179 4.531 4.350 0.003 0.000 0.195 142 E C -0.019 176.579 176.600 -0.003 0.000 1.039 142 E CA -0.112 56.287 56.400 -0.002 0.000 0.881 142 E CB 0.306 30.008 29.700 0.003 0.000 0.970 142 E HN 0.301 nan 8.360 nan 0.000 0.486 143 L N 0.751 121.970 121.223 -0.008 0.000 2.332 143 L HA 0.329 4.670 4.340 0.003 0.000 0.269 143 L C 0.572 177.437 176.870 -0.010 0.000 1.016 143 L CA -0.994 53.841 54.840 -0.008 0.000 0.809 143 L CB 1.529 43.580 42.059 -0.012 0.000 1.280 143 L HN -0.048 nan 8.230 nan 0.000 0.447 144 S N -0.524 115.172 115.700 -0.008 0.000 2.652 144 S HA 0.280 4.752 4.470 0.003 0.000 0.270 144 S C 1.125 175.720 174.600 -0.008 0.000 1.243 144 S CA -0.182 58.014 58.200 -0.007 0.000 0.999 144 S CB 1.411 64.609 63.200 -0.004 0.000 0.973 144 S HN 0.797 nan 8.310 nan 0.000 0.544 145 G N 0.893 109.689 108.800 -0.007 0.000 2.469 145 G HA2 -0.103 3.858 3.960 0.003 0.000 0.219 145 G HA3 -0.103 3.858 3.960 0.003 0.000 0.219 145 G C 1.297 176.196 174.900 -0.002 0.000 1.150 145 G CA 0.767 45.863 45.100 -0.006 0.000 0.763 145 G HN 1.019 nan 8.290 nan 0.000 0.561 146 G N 0.036 108.836 108.800 -0.000 0.000 2.402 146 G HA2 -0.125 3.837 3.960 0.003 0.000 0.216 146 G HA3 -0.125 3.837 3.960 0.003 0.000 0.216 146 G C 1.817 176.719 174.900 0.003 0.000 1.162 146 G CA 1.034 46.137 45.100 0.004 0.000 0.777 146 G HN 0.534 nan 8.290 nan 0.000 0.539 147 Q N -0.138 119.660 119.800 -0.003 0.000 2.079 147 Q HA 0.008 4.349 4.340 0.003 0.000 0.200 147 Q C 2.757 178.747 176.000 -0.017 0.000 0.974 147 Q CA 0.791 56.589 55.803 -0.008 0.000 0.840 147 Q CB -0.141 28.592 28.738 -0.007 0.000 0.898 147 Q HN 0.364 nan 8.270 nan 0.000 0.430 148 R N 0.333 120.821 120.500 -0.019 0.000 2.091 148 R HA -0.143 4.199 4.340 0.003 0.000 0.238 148 R C 2.339 178.619 176.300 -0.033 0.000 1.136 148 R CA 1.151 57.230 56.100 -0.035 0.000 0.959 148 R CB -0.042 30.236 30.300 -0.036 0.000 0.856 148 R HN 0.258 nan 8.270 nan 0.000 0.437 149 Q N 0.131 119.931 119.800 0.000 0.000 2.170 149 Q HA -0.128 4.213 4.340 0.003 0.000 0.203 149 Q C 1.986 178.001 176.000 0.024 0.000 0.976 149 Q CA 1.367 57.199 55.803 0.048 0.000 0.858 149 Q CB -0.101 28.682 28.738 0.076 0.000 0.907 149 Q HN 0.324 nan 8.270 nan 0.000 0.433 150 R N -0.337 120.160 120.500 -0.006 0.000 2.115 150 R HA -0.032 4.310 4.340 0.003 0.000 0.226 150 R C 2.304 178.554 176.300 -0.083 0.000 1.100 150 R CA 0.675 56.757 56.100 -0.031 0.000 0.980 150 R CB 0.086 30.376 30.300 -0.017 0.000 0.875 150 R HN 0.049 nan 8.270 nan 0.000 0.445 151 V N 0.590 120.454 119.914 -0.084 0.000 2.358 151 V HA -0.186 3.936 4.120 0.003 0.000 0.246 151 V C 2.367 178.351 176.094 -0.184 0.000 1.047 151 V CA 1.888 64.125 62.300 -0.105 0.000 1.035 151 V CB -0.568 31.207 31.823 -0.080 0.000 0.658 151 V HN 0.369 nan 8.190 nan 0.000 0.452 152 A N -0.075 122.610 122.820 -0.224 0.000 1.972 152 A HA -0.192 4.130 4.320 0.003 0.000 0.219 152 A C 2.151 179.314 177.584 -0.702 0.000 1.169 152 A CA 2.040 53.846 52.037 -0.386 0.000 0.635 152 A CB -0.510 18.344 19.000 -0.244 0.000 0.810 152 A HN 0.455 nan 8.150 nan 0.000 0.446 153 L N -0.028 120.835 121.223 -0.600 0.000 2.072 153 L HA 0.067 4.408 4.340 0.003 0.000 0.205 153 L C 2.345 178.974 176.870 -0.402 0.000 1.079 153 L CA 2.249 56.695 54.840 -0.656 0.000 0.752 153 L CB -1.168 40.750 42.059 -0.235 0.000 0.906 153 L HN 0.268 nan 8.230 nan 0.000 0.436 154 G N -0.705 107.944 108.800 -0.252 0.000 2.418 154 G HA2 -0.322 3.640 3.960 0.003 0.000 0.217 154 G HA3 -0.322 3.640 3.960 0.003 0.000 0.217 154 G C 1.814 176.620 174.900 -0.156 0.000 1.158 154 G CA 0.739 45.741 45.100 -0.163 0.000 0.771 154 G HN 0.434 nan 8.290 nan 0.000 0.545 155 R N 0.540 120.931 120.500 -0.182 0.000 2.152 155 R HA 0.082 4.424 4.340 0.003 0.000 0.232 155 R C 2.637 178.877 176.300 -0.099 0.000 1.117 155 R CA 1.339 57.377 56.100 -0.103 0.000 0.981 155 R CB -0.233 30.005 30.300 -0.104 0.000 0.870 155 R HN 0.313 nan 8.270 nan 0.000 0.451 156 A N 0.875 123.543 122.820 -0.254 0.000 1.935 156 A HA -0.012 4.310 4.320 0.003 0.000 0.214 156 A C 1.611 179.099 177.584 -0.160 0.000 1.178 156 A CA 0.805 52.713 52.037 -0.215 0.000 0.640 156 A CB -0.006 18.717 19.000 -0.462 0.000 0.825 156 A HN 0.435 nan 8.150 nan 0.000 0.447 157 I N -3.138 117.303 120.570 -0.216 0.000 3.889 157 I HA 0.345 4.516 4.170 0.003 0.000 0.332 157 I C 1.076 177.239 176.117 0.078 0.000 1.493 157 I CA -0.233 60.960 61.300 -0.178 0.000 1.158 157 I CB -0.023 37.771 38.000 -0.343 0.000 1.117 157 I HN 0.057 nan 8.210 nan 0.000 0.411 158 I N 1.019 121.624 120.570 0.059 0.000 2.546 158 I HA 0.089 4.261 4.170 0.003 0.000 0.255 158 I C 1.520 177.701 176.117 0.107 0.000 1.163 158 I CA 0.676 62.011 61.300 0.059 0.000 1.457 158 I CB -0.239 37.770 38.000 0.015 0.000 1.092 158 I HN 0.174 nan 8.210 nan 0.000 0.434 159 R N 0.632 121.235 120.500 0.171 0.000 2.615 159 R HA 0.376 4.718 4.340 0.003 0.000 0.270 159 R C -0.084 176.283 176.300 0.112 0.000 1.081 159 R CA -0.295 55.883 56.100 0.130 0.000 1.154 159 R CB 0.396 30.776 30.300 0.133 0.000 1.063 159 R HN 0.105 nan 8.270 nan 0.000 0.519 160 R N 1.935 122.427 120.500 -0.015 0.000 2.724 160 R HA 0.235 4.577 4.340 0.003 0.000 0.284 160 R C -2.063 174.125 176.300 -0.186 0.000 1.481 160 R CA -1.239 54.807 56.100 -0.090 0.000 1.652 160 R CB 0.755 31.036 30.300 -0.032 0.000 1.175 160 R HN 0.505 nan 8.270 nan 0.000 0.613 161 P HA 0.218 nan 4.420 nan 0.000 0.282 161 P C -0.153 176.966 177.300 -0.302 0.000 1.287 161 P CA -0.541 62.373 63.100 -0.311 0.000 0.792 161 P CB 1.391 32.864 31.700 -0.379 0.000 1.163 162 K N -1.012 119.268 120.400 -0.201 0.000 2.243 162 K HA 0.169 4.490 4.320 0.003 0.000 0.201 162 K C 0.060 176.562 176.600 -0.163 0.000 1.051 162 K CA 0.720 56.921 56.287 -0.143 0.000 0.970 162 K CB 0.150 32.601 32.500 -0.081 0.000 0.755 162 K HN 0.192 nan 8.250 nan 0.000 0.465 163 V N 1.339 121.130 119.914 -0.205 0.000 2.777 163 V HA 0.266 4.387 4.120 0.003 0.000 0.306 163 V C -1.155 174.835 176.094 -0.173 0.000 1.112 163 V CA -0.930 61.280 62.300 -0.150 0.000 0.917 163 V CB 1.560 33.354 31.823 -0.050 0.000 1.018 163 V HN -0.074 nan 8.190 nan 0.000 0.426 164 F N 4.542 124.483 119.950 -0.015 0.000 2.394 164 F HA 0.727 5.256 4.527 0.003 0.000 0.340 164 F C 0.286 176.076 175.800 -0.016 0.000 1.105 164 F CA -0.402 57.594 58.000 -0.007 0.000 1.124 164 F CB 1.238 40.235 39.000 -0.005 0.000 1.145 164 F HN 0.226 nan 8.300 nan 0.000 0.505 168 E N 3.023 123.013 120.200 -0.350 0.000 2.149 168 E HA -0.170 4.181 4.350 0.003 0.000 0.191 168 E C -1.593 174.838 176.600 -0.281 0.000 1.384 168 E CA 0.871 57.120 56.400 -0.252 0.000 0.698 168 E CB -0.100 29.529 29.700 -0.118 0.000 1.086 168 E HN 0.383 nan 8.360 nan 0.000 0.338 169 P HA -0.141 nan 4.420 nan 0.000 0.226 169 P C 0.785 177.734 177.300 -0.585 0.000 1.153 169 P CA 0.968 63.702 63.100 -0.610 0.000 0.777 169 P CB 0.181 31.315 31.700 -0.943 0.000 0.794 170 L N -0.821 120.221 121.223 -0.301 0.000 2.818 170 L HA 0.213 4.554 4.340 0.003 0.000 0.243 170 L C 1.116 177.938 176.870 -0.079 0.000 1.185 170 L CA -0.354 54.384 54.840 -0.170 0.000 0.988 170 L CB -0.166 41.861 42.059 -0.053 0.000 1.292 170 L HN -0.114 nan 8.230 nan 0.000 0.519 171 S N 1.001 116.649 115.700 -0.086 0.000 2.558 171 S HA -0.061 4.411 4.470 0.003 0.000 0.293 171 S C 1.078 175.665 174.600 -0.021 0.000 1.292 171 S CA 0.381 58.562 58.200 -0.033 0.000 1.063 171 S CB -0.166 63.004 63.200 -0.051 0.000 0.831 171 S HN 0.702 nan 8.310 nan 0.000 0.499 172 N N -0.035 118.669 118.700 0.005 0.000 2.681 172 N HA -0.223 4.518 4.740 0.003 0.000 0.250 172 N C -0.596 174.912 175.510 -0.003 0.000 1.133 172 N CA 0.383 53.435 53.050 0.004 0.000 0.732 172 N CB -1.064 37.422 38.487 -0.001 0.000 1.107 172 N HN 0.462 nan 8.380 nan 0.000 0.559 173 L N 1.372 122.590 121.223 -0.007 0.000 2.418 173 L HA 0.235 4.576 4.340 0.003 0.000 0.265 173 L C 0.508 177.376 176.870 -0.003 0.000 1.143 173 L CA -0.122 54.714 54.840 -0.008 0.000 0.809 173 L CB 0.719 42.770 42.059 -0.014 0.000 1.124 173 L HN 0.034 nan 8.230 nan 0.000 0.456 174 D N 2.795 123.194 120.400 -0.002 0.000 2.520 174 D HA 0.128 4.769 4.640 0.003 0.000 0.243 174 D C 1.191 177.488 176.300 -0.004 0.000 1.160 174 D CA 0.918 54.916 54.000 -0.003 0.000 0.877 174 D CB 1.123 41.922 40.800 -0.003 0.000 1.150 174 D HN 0.769 nan 8.370 nan 0.000 0.494 175 A N 5.240 128.056 122.820 -0.006 0.000 1.894 175 A HA -0.342 3.980 4.320 0.003 0.000 0.220 175 A C 2.023 179.600 177.584 -0.011 0.000 1.237 175 A CA 2.253 54.284 52.037 -0.009 0.000 0.660 175 A CB -0.732 18.261 19.000 -0.012 0.000 0.835 175 A HN 0.770 nan 8.150 nan 0.000 0.461 176 K N -1.150 119.244 120.400 -0.010 0.000 2.063 176 K HA -0.152 4.169 4.320 0.003 0.000 0.208 176 K C 1.929 178.525 176.600 -0.007 0.000 1.048 176 K CA 1.630 57.911 56.287 -0.010 0.000 0.928 176 K CB -0.276 32.218 32.500 -0.009 0.000 0.713 176 K HN 0.342 nan 8.250 nan 0.000 0.442 177 L N 1.539 122.761 121.223 -0.003 0.000 2.093 177 L HA -0.083 4.259 4.340 0.003 0.000 0.208 177 L C 2.388 179.261 176.870 0.005 0.000 1.085 177 L CA 1.549 56.390 54.840 0.003 0.000 0.755 177 L CB -0.530 41.533 42.059 0.005 0.000 0.904 177 L HN 0.132 nan 8.230 nan 0.000 0.435 178 R N -1.262 119.239 120.500 0.001 0.000 2.096 178 R HA -0.130 4.212 4.340 0.003 0.000 0.235 178 R C 2.088 178.386 176.300 -0.005 0.000 1.127 178 R CA 1.694 57.795 56.100 0.002 0.000 0.968 178 R CB -0.244 30.056 30.300 -0.001 0.000 0.861 178 R HN 0.320 nan 8.270 nan 0.000 0.440 179 V N 1.321 121.227 119.914 -0.013 0.000 2.343 179 V HA -0.199 3.922 4.120 0.003 0.000 0.247 179 V C 1.186 177.268 176.094 -0.021 0.000 1.051 179 V CA 1.630 63.916 62.300 -0.023 0.000 1.036 179 V CB -0.346 31.462 31.823 -0.026 0.000 0.654 179 V HN 0.344 nan 8.190 nan 0.000 0.451 183 A N 1.306 124.088 122.820 -0.062 0.000 1.898 183 A HA -0.149 4.172 4.320 0.003 0.000 0.216 183 A C 1.868 179.431 177.584 -0.035 0.000 1.181 183 A CA 1.909 53.908 52.037 -0.063 0.000 0.620 183 A CB -0.291 18.682 19.000 -0.046 0.000 0.819 183 A HN 0.247 nan 8.150 nan 0.000 0.442 184 E N 0.028 120.224 120.200 -0.007 0.000 2.051 184 E HA -0.148 4.204 4.350 0.003 0.000 0.192 184 E C 1.872 178.491 176.600 0.032 0.000 0.991 184 E CA 1.277 57.686 56.400 0.014 0.000 0.799 184 E CB -0.380 29.338 29.700 0.029 0.000 0.748 184 E HN 0.537 nan 8.360 nan 0.000 0.449 185 L N 0.049 121.307 121.223 0.058 0.000 2.017 185 L HA -0.194 4.148 4.340 0.003 0.000 0.208 185 L C 2.235 179.165 176.870 0.100 0.000 1.073 185 L CA 1.565 56.473 54.840 0.114 0.000 0.745 185 L CB -0.231 41.945 42.059 0.196 0.000 0.894 185 L HN 0.089 nan 8.230 nan 0.000 0.432 186 K N 0.589 120.977 120.400 -0.019 0.000 2.097 186 K HA -0.241 4.080 4.320 0.003 0.000 0.205 186 K C 2.066 178.667 176.600 0.003 0.000 1.050 186 K CA 1.632 57.868 56.287 -0.085 0.000 0.938 186 K CB -0.193 32.132 32.500 -0.292 0.000 0.718 186 K HN 0.173 nan 8.250 nan 0.000 0.442 187 K N -0.204 120.194 120.400 -0.003 0.000 2.026 187 K HA -0.143 4.179 4.320 0.003 0.000 0.208 187 K C 1.849 178.473 176.600 0.040 0.000 1.048 187 K CA 1.469 57.763 56.287 0.011 0.000 0.929 187 K CB -0.153 32.349 32.500 0.003 0.000 0.713 187 K HN 0.050 nan 8.250 nan 0.000 0.439 188 L N 1.621 122.873 121.223 0.048 0.000 2.046 188 L HA -0.177 4.165 4.340 0.003 0.000 0.208 188 L C 2.705 179.627 176.870 0.088 0.000 1.077 188 L CA 1.589 56.461 54.840 0.053 0.000 0.747 188 L CB -0.789 41.287 42.059 0.029 0.000 0.896 188 L HN 0.354 nan 8.230 nan 0.000 0.432 189 Q N -0.051 119.828 119.800 0.133 0.000 2.096 189 Q HA -0.267 4.074 4.340 0.003 0.000 0.204 189 Q C 2.408 178.510 176.000 0.171 0.000 0.982 189 Q CA 1.690 57.610 55.803 0.196 0.000 0.850 189 Q CB -0.061 28.897 28.738 0.366 0.000 0.901 189 Q HN 0.255 nan 8.270 nan 0.000 0.422 190 R N 0.527 121.107 120.500 0.134 0.000 2.075 190 R HA -0.061 4.281 4.340 0.003 0.000 0.232 190 R C 2.262 178.610 176.300 0.080 0.000 1.126 190 R CA 1.904 58.063 56.100 0.099 0.000 0.963 190 R CB -0.367 29.971 30.300 0.063 0.000 0.858 190 R HN 0.361 nan 8.270 nan 0.000 0.435 191 Q N -0.367 119.476 119.800 0.071 0.000 2.084 191 Q HA -0.111 4.231 4.340 0.003 0.000 0.202 191 Q C 2.042 178.084 176.000 0.071 0.000 0.978 191 Q CA 1.785 57.623 55.803 0.059 0.000 0.844 191 Q CB -0.088 28.679 28.738 0.049 0.000 0.898 191 Q HN 0.342 nan 8.270 nan 0.000 0.426 192 L N -1.359 119.921 121.223 0.095 0.000 2.179 192 L HA 0.038 4.379 4.340 0.003 0.000 0.208 192 L C 1.459 178.392 176.870 0.105 0.000 1.096 192 L CA 0.660 55.568 54.840 0.113 0.000 0.779 192 L CB -0.250 41.914 42.059 0.176 0.000 0.922 192 L HN 0.472 nan 8.230 nan 0.000 0.443 193 G N 0.180 109.046 108.800 0.110 0.000 2.153 193 G HA2 -0.250 3.712 3.960 0.003 0.000 0.252 193 G HA3 -0.250 3.712 3.960 0.003 0.000 0.252 193 G C 0.192 175.147 174.900 0.092 0.000 0.994 193 G CA 0.162 45.317 45.100 0.092 0.000 0.698 193 G HN 0.136 nan 8.290 nan 0.000 0.521 194 V N 1.665 121.658 119.914 0.132 0.000 2.461 194 V HA 0.415 4.537 4.120 0.003 0.000 0.275 194 V C 1.261 177.424 176.094 0.114 0.000 1.047 194 V CA 0.102 62.463 62.300 0.103 0.000 0.955 194 V CB 1.284 33.183 31.823 0.127 0.000 0.988 194 V HN 0.350 nan 8.190 nan 0.000 0.471 195 T N 4.612 119.194 114.554 0.045 0.000 2.905 195 T HA 0.135 4.487 4.350 0.003 0.000 0.299 195 T C 0.279 175.002 174.700 0.039 0.000 1.024 195 T CA 0.492 62.614 62.100 0.037 0.000 1.151 195 T CB 0.018 68.894 68.868 0.013 0.000 0.987 195 T HN 0.833 nan 8.240 nan 0.000 0.535 196 T N 4.046 118.580 114.554 -0.032 0.000 2.881 196 T HA 0.540 4.891 4.350 0.003 0.000 0.290 196 T C -0.199 174.381 174.700 -0.201 0.000 1.000 196 T CA -0.576 61.441 62.100 -0.138 0.000 0.978 196 T CB 0.894 69.505 68.868 -0.429 0.000 0.997 196 T HN 0.434 nan 8.240 nan 0.000 0.443 197 I N 3.333 123.859 120.570 -0.072 0.000 2.382 197 I HA 0.389 4.560 4.170 0.003 0.000 0.286 197 I C -1.211 174.941 176.117 0.059 0.000 1.002 197 I CA -0.905 60.397 61.300 0.003 0.000 1.135 197 I CB 1.216 39.239 38.000 0.039 0.000 1.288 197 I HN 0.628 nan 8.210 nan 0.000 0.448 198 Y N 6.427 126.696 120.300 -0.052 0.000 2.328 198 Y HA 0.536 5.087 4.550 0.003 0.000 0.336 198 Y C -0.663 175.298 175.900 0.101 0.000 0.960 198 Y CA -0.659 57.463 58.100 0.037 0.000 1.134 198 Y CB 1.530 40.081 38.460 0.151 0.000 1.166 198 Y HN 0.233 nan 8.280 nan 0.000 0.464 199 V N 5.608 125.523 119.914 0.001 0.000 2.439 199 V HA 0.574 4.695 4.120 0.003 0.000 0.282 199 V C -0.069 176.047 176.094 0.038 0.000 1.039 199 V CA -0.063 62.264 62.300 0.046 0.000 0.913 199 V CB 1.479 33.294 31.823 -0.013 0.000 0.983 199 V HN 0.869 nan 8.190 nan 0.000 0.460 200 T N 2.205 116.868 114.554 0.183 0.000 2.830 200 T HA 0.377 4.729 4.350 0.003 0.000 0.322 200 T C -0.014 174.869 174.700 0.305 0.000 1.501 200 T CA -0.162 62.081 62.100 0.238 0.000 1.036 200 T CB 1.274 70.350 68.868 0.346 0.000 1.379 200 T HN 0.974 nan 8.240 nan 0.000 0.493 201 H N 0.486 119.635 119.070 0.131 0.000 2.755 201 H HA 0.470 5.027 4.556 0.003 0.000 0.273 201 H C 0.037 175.459 175.328 0.156 0.000 1.055 201 H CA -0.561 55.591 56.048 0.173 0.000 1.191 201 H CB 0.496 30.343 29.762 0.142 0.000 1.536 201 H HN 0.303 nan 8.280 nan 0.000 0.529 202 D N 1.634 122.035 120.400 0.002 0.000 2.365 202 D HA -0.006 4.635 4.640 0.003 0.000 0.237 202 D C 0.436 176.714 176.300 -0.037 0.000 1.190 202 D CA -0.056 53.869 54.000 -0.125 0.000 0.867 202 D CB 1.489 42.263 40.800 -0.044 0.000 1.050 202 D HN 0.385 nan 8.370 nan 0.000 0.491 203 Q N 1.813 121.546 119.800 -0.111 0.000 2.077 203 Q HA -0.148 4.194 4.340 0.003 0.000 0.206 203 Q C 2.092 178.049 176.000 -0.072 0.000 0.989 203 Q CA 1.312 57.054 55.803 -0.102 0.000 0.853 203 Q CB -0.095 28.498 28.738 -0.243 0.000 0.907 203 Q HN 0.428 nan 8.270 nan 0.000 0.418 204 V N 0.584 120.443 119.914 -0.092 0.000 2.343 204 V HA -0.284 3.837 4.120 0.003 0.000 0.247 204 V C 2.193 178.245 176.094 -0.069 0.000 1.051 204 V CA 2.116 64.365 62.300 -0.085 0.000 1.036 204 V CB -0.543 31.228 31.823 -0.086 0.000 0.654 204 V HN 0.439 nan 8.190 nan 0.000 0.451 205 E N 0.271 120.446 120.200 -0.042 0.000 2.077 205 E HA -0.083 4.268 4.350 0.003 0.000 0.193 205 E C 1.380 177.948 176.600 -0.053 0.000 0.989 205 E CA 0.807 57.187 56.400 -0.034 0.000 0.800 205 E CB -0.129 29.597 29.700 0.044 0.000 0.746 205 E HN 0.653 nan 8.360 nan 0.000 0.452 211 D N 0.174 120.620 120.400 0.077 0.000 2.194 211 D HA 0.051 4.692 4.640 0.003 0.000 0.204 211 D C 1.079 177.428 176.300 0.082 0.000 0.964 211 D CA 1.062 55.106 54.000 0.074 0.000 0.846 211 D CB 0.457 41.326 40.800 0.114 0.000 0.962 211 D HN 0.339 nan 8.370 nan 0.000 0.490 212 R N -0.460 120.107 120.500 0.112 0.000 2.707 212 R HA 0.596 4.938 4.340 0.003 0.000 0.272 212 R C -1.000 175.375 176.300 0.125 0.000 1.011 212 R CA -0.639 55.525 56.100 0.107 0.000 0.893 212 R CB 2.333 32.695 30.300 0.103 0.000 1.233 212 R HN -0.134 nan 8.270 nan 0.000 0.464 213 I N 1.122 121.762 120.570 0.117 0.000 2.498 213 I HA 0.434 4.606 4.170 0.003 0.000 0.290 213 I C -0.439 175.753 176.117 0.125 0.000 1.032 213 I CA -0.801 60.578 61.300 0.133 0.000 1.073 213 I CB 2.200 40.279 38.000 0.132 0.000 1.251 213 I HN 0.594 nan 8.210 nan 0.000 0.426 214 A N 6.653 129.548 122.820 0.126 0.000 2.273 214 A HA 0.706 5.028 4.320 0.003 0.000 0.320 214 A C -0.216 177.432 177.584 0.107 0.000 1.358 214 A CA -0.424 51.674 52.037 0.101 0.000 0.910 214 A CB 0.462 19.513 19.000 0.084 0.000 1.159 214 A HN 0.455 nan 8.150 nan 0.000 0.526 218 K N 2.524 122.754 120.400 -0.284 0.000 3.077 218 K HA -0.161 4.160 4.320 0.003 0.000 0.264 218 K C 0.796 177.292 176.600 -0.173 0.000 1.008 218 K CA 1.334 57.505 56.287 -0.195 0.000 0.740 218 K CB -2.019 30.361 32.500 -0.201 0.000 1.273 218 K HN 1.366 nan 8.250 nan 0.000 0.477 219 G N -0.593 108.113 108.800 -0.157 0.000 2.184 219 G HA2 -0.330 3.632 3.960 0.003 0.000 0.264 219 G HA3 -0.330 3.632 3.960 0.003 0.000 0.264 219 G C -0.173 174.607 174.900 -0.201 0.000 0.975 219 G CA 0.820 45.828 45.100 -0.152 0.000 0.642 219 G HN 0.489 nan 8.290 nan 0.000 0.536 220 E N -0.643 119.429 120.200 -0.214 0.000 2.238 220 E HA 0.556 4.908 4.350 0.003 0.000 0.267 220 E C -0.467 176.029 176.600 -0.173 0.000 0.887 220 E CA -1.192 55.081 56.400 -0.212 0.000 0.769 220 E CB 2.239 31.807 29.700 -0.220 0.000 1.187 220 E HN 0.162 nan 8.360 nan 0.000 0.416 221 L N 3.068 124.212 121.223 -0.131 0.000 2.410 221 L HA -0.010 4.332 4.340 0.003 0.000 0.273 221 L C 0.818 177.648 176.870 -0.065 0.000 1.144 221 L CA 0.673 55.466 54.840 -0.078 0.000 0.863 221 L CB 0.528 42.557 42.059 -0.049 0.000 1.140 221 L HN 0.529 nan 8.230 nan 0.000 0.463 222 Q N 3.252 123.030 119.800 -0.036 0.000 2.200 222 Q HA 0.136 4.478 4.340 0.003 0.000 0.197 222 Q C 0.010 176.038 176.000 0.048 0.000 0.953 222 Q CA 0.767 56.573 55.803 0.005 0.000 0.851 222 Q CB 0.276 29.056 28.738 0.069 0.000 0.938 222 Q HN 0.812 nan 8.270 nan 0.000 0.488 223 Q N -0.669 119.169 119.800 0.064 0.000 2.594 223 Q HA 0.478 4.819 4.340 0.003 0.000 0.278 223 Q C -2.126 173.920 176.000 0.077 0.000 0.961 223 Q CA -0.370 55.477 55.803 0.074 0.000 0.844 223 Q CB 2.277 31.073 28.738 0.096 0.000 1.475 223 Q HN 0.015 nan 8.270 nan 0.000 0.389 224 V N 2.037 121.995 119.914 0.073 0.000 2.577 224 V HA 1.014 5.136 4.120 0.003 0.000 0.303 224 V C -0.705 175.438 176.094 0.081 0.000 1.042 224 V CA 0.725 63.072 62.300 0.078 0.000 0.872 224 V CB 1.397 33.259 31.823 0.066 0.000 0.998 224 V HN 0.949 nan 8.190 nan 0.000 0.423 225 G N 3.364 112.218 108.800 0.091 0.000 2.441 225 G HA2 0.505 4.466 3.960 0.003 0.000 0.294 225 G HA3 0.505 4.466 3.960 0.003 0.000 0.294 225 G C -0.434 174.523 174.900 0.095 0.000 1.393 225 G CA 0.073 45.227 45.100 0.091 0.000 0.796 225 G HN 1.176 nan 8.290 nan 0.000 0.494 226 T N -1.031 113.579 114.554 0.093 0.000 2.813 226 T HA 0.430 4.782 4.350 0.003 0.000 0.297 226 T C -1.450 173.307 174.700 0.094 0.000 1.036 226 T CA -0.638 61.514 62.100 0.087 0.000 1.044 226 T CB 1.588 70.506 68.868 0.083 0.000 0.993 226 T HN 0.130 nan 8.240 nan 0.000 0.535 227 P HA -0.083 nan 4.420 nan 0.000 0.216 227 P C 1.073 178.430 177.300 0.095 0.000 1.153 227 P CA 1.043 64.178 63.100 0.058 0.000 0.858 227 P CB -0.016 31.686 31.700 0.003 0.000 0.789 228 D N -0.728 119.755 120.400 0.139 0.000 2.117 228 D HA -0.143 4.499 4.640 0.003 0.000 0.197 228 D C 1.893 178.393 176.300 0.334 0.000 0.987 228 D CA 1.081 55.258 54.000 0.294 0.000 0.829 228 D CB -0.460 40.536 40.800 0.327 0.000 0.961 228 D HN 0.329 nan 8.370 nan 0.000 0.460 229 E N 0.191 120.524 120.200 0.221 0.000 2.077 229 E HA -0.126 4.225 4.350 0.003 0.000 0.193 229 E C 2.326 179.027 176.600 0.167 0.000 0.989 229 E CA 1.206 57.722 56.400 0.194 0.000 0.800 229 E CB 0.027 29.810 29.700 0.139 0.000 0.746 229 E HN 0.276 nan 8.360 nan 0.000 0.452 230 V N -1.028 118.972 119.914 0.143 0.000 2.667 230 V HA -0.196 3.926 4.120 0.003 0.000 0.252 230 V C 2.017 178.166 176.094 0.093 0.000 1.065 230 V CA 1.347 63.718 62.300 0.119 0.000 1.083 230 V CB -0.726 31.173 31.823 0.127 0.000 0.692 230 V HN 0.197 nan 8.190 nan 0.000 0.468 231 Y N 0.368 120.633 120.300 -0.059 0.000 2.231 231 Y HA 0.039 4.591 4.550 0.003 0.000 0.294 231 Y C 2.295 178.067 175.900 -0.214 0.000 1.120 231 Y CA 1.703 59.676 58.100 -0.213 0.000 1.141 231 Y CB -0.100 38.111 38.460 -0.416 0.000 1.022 231 Y HN 0.244 nan 8.280 nan 0.000 0.523 232 Y N -0.041 120.385 120.300 0.211 0.000 2.448 232 Y HA 0.180 4.731 4.550 0.002 0.000 0.289 232 Y C 0.644 176.651 175.900 0.178 0.000 1.114 232 Y CA 0.716 58.925 58.100 0.181 0.000 1.235 232 Y CB 0.157 38.745 38.460 0.214 0.000 1.045 232 Y HN -0.096 nan 8.280 nan 0.000 0.554 233 K N 1.160 121.703 120.400 0.239 0.000 3.163 233 K HA 0.234 4.555 4.320 0.003 0.000 0.186 233 K C -2.903 173.730 176.600 0.054 0.000 1.111 233 K CA -1.655 54.727 56.287 0.158 0.000 0.918 233 K CB 0.784 33.392 32.500 0.178 0.000 1.059 233 K HN -0.063 nan 8.250 nan 0.000 0.558 234 P HA -0.049 nan 4.420 nan 0.000 0.271 234 P C 1.118 178.464 177.300 0.077 0.000 1.220 234 P CA -0.082 63.027 63.100 0.016 0.000 0.768 234 P CB 1.347 33.039 31.700 -0.014 0.000 0.848 235 V N 0.178 120.159 119.914 0.112 0.000 3.041 235 V HA -0.037 4.085 4.120 0.003 0.000 0.260 235 V C 0.535 176.742 176.094 0.189 0.000 1.105 235 V CA 1.208 63.582 62.300 0.124 0.000 1.125 235 V CB -1.556 30.326 31.823 0.097 0.000 0.730 235 V HN 0.691 nan 8.190 nan 0.000 0.479 236 N N -1.322 117.515 118.700 0.228 0.000 3.039 236 N HA 0.228 4.970 4.740 0.003 0.000 0.257 236 N C 0.560 176.085 175.510 0.025 0.000 1.497 236 N CA 0.082 53.260 53.050 0.213 0.000 0.861 236 N CB 0.775 39.327 38.487 0.107 0.000 1.479 236 N HN 0.056 nan 8.380 nan 0.000 0.547 237 T N -3.346 111.000 114.554 -0.346 0.000 2.915 237 T HA -0.111 4.240 4.350 0.003 0.000 0.269 237 T C 1.308 175.828 174.700 -0.300 0.000 1.071 237 T CA 0.937 62.624 62.100 -0.687 0.000 1.132 237 T CB -0.582 67.725 68.868 -0.935 0.000 0.878 237 T HN 0.408 nan 8.240 nan 0.000 0.479 238 F N 2.325 122.155 119.950 -0.199 0.000 2.084 238 F HA 0.020 4.548 4.527 0.002 0.000 0.296 238 F C 2.232 178.045 175.800 0.022 0.000 1.111 238 F CA 0.910 58.851 58.000 -0.098 0.000 1.224 238 F CB -0.549 38.388 39.000 -0.106 0.000 0.991 238 F HN 0.002 nan 8.300 nan 0.000 0.471 239 V N 0.756 120.668 119.914 -0.004 0.000 2.343 239 V HA -0.283 3.839 4.120 0.003 0.000 0.247 239 V C 2.773 178.844 176.094 -0.039 0.000 1.051 239 V CA 1.712 64.011 62.300 -0.003 0.000 1.036 239 V CB -1.659 30.241 31.823 0.128 0.000 0.654 239 V HN 0.503 nan 8.190 nan 0.000 0.451 240 A N 0.527 123.346 122.820 -0.001 0.000 1.933 240 A HA -0.095 4.227 4.320 0.003 0.000 0.218 240 A C 2.301 179.918 177.584 0.055 0.000 1.175 240 A CA 1.989 54.051 52.037 0.041 0.000 0.628 240 A CB -0.961 18.163 19.000 0.208 0.000 0.814 240 A HN 0.559 nan 8.150 nan 0.000 0.444 241 G N -2.761 106.103 108.800 0.106 0.000 2.777 241 G HA2 0.120 4.081 3.960 0.003 0.000 0.211 241 G HA3 0.120 4.081 3.960 0.003 0.000 0.211 241 G C 1.161 176.024 174.900 -0.061 0.000 1.149 241 G CA 0.722 45.893 45.100 0.119 0.000 0.785 241 G HN 0.447 nan 8.290 nan 0.000 0.536 242 F N 0.798 120.519 119.950 -0.383 0.000 2.387 242 F HA 0.459 4.987 4.527 0.002 0.000 0.294 242 F C 0.804 176.483 175.800 -0.202 0.000 1.093 242 F CA -0.534 57.217 58.000 -0.414 0.000 1.420 242 F CB 0.310 38.829 39.000 -0.802 0.000 1.086 242 F HN -0.160 nan 8.300 nan 0.000 0.531 243 I N 0.903 121.356 120.570 -0.195 0.000 2.359 243 I HA 0.519 4.691 4.170 0.003 0.000 0.294 243 I C 0.205 176.242 176.117 -0.133 0.000 0.987 243 I CA -0.174 61.017 61.300 -0.182 0.000 1.225 243 I CB 0.819 38.811 38.000 -0.013 0.000 1.366 243 I HN 0.261 nan 8.210 nan 0.000 0.466 244 G N 3.758 112.514 108.800 -0.073 0.000 2.784 244 G HA2 -0.002 3.960 3.960 0.003 0.000 0.686 244 G HA3 -0.002 3.960 3.960 0.003 0.000 0.686 244 G C -0.922 173.936 174.900 -0.070 0.000 1.156 244 G CA -0.480 44.630 45.100 0.017 0.000 0.757 244 G HN 0.717 nan 8.290 nan 0.000 0.642 245 S N 2.577 118.252 115.700 -0.041 0.000 2.548 245 S HA 0.851 5.322 4.470 0.003 0.000 0.276 245 S C -1.809 172.761 174.600 -0.050 0.000 1.129 245 S CA -0.339 57.823 58.200 -0.064 0.000 0.931 245 S CB 1.728 64.882 63.200 -0.076 0.000 1.068 245 S HN 0.934 nan 8.310 nan 0.000 0.480 246 P HA 0.363 nan 4.420 nan 0.000 0.271 246 P C -2.650 174.602 177.300 -0.080 0.000 1.244 246 P CA -0.901 62.159 63.100 -0.067 0.000 0.793 246 P CB -0.972 30.678 31.700 -0.084 0.000 0.984 250 F N 1.658 121.715 119.950 0.178 0.000 2.518 250 F HA 0.622 5.151 4.527 0.003 0.000 0.323 250 F C -0.066 175.904 175.800 0.282 0.000 1.129 250 F CA -0.594 57.523 58.000 0.195 0.000 0.920 250 F CB 1.678 40.725 39.000 0.079 0.000 1.160 250 F HN 0.105 nan 8.300 nan 0.000 0.440 251 L N 2.626 124.193 121.223 0.573 0.000 2.409 251 L HA 0.495 4.836 4.340 0.003 0.000 0.262 251 L C -1.169 175.965 176.870 0.441 0.000 0.992 251 L CA -1.120 54.029 54.840 0.516 0.000 0.817 251 L CB 2.266 44.692 42.059 0.611 0.000 1.350 251 L HN 0.398 nan 8.230 nan 0.000 0.411 252 D N 1.772 122.342 120.400 0.282 0.000 2.304 252 D HA 0.639 5.281 4.640 0.003 0.000 0.250 252 D C -0.383 175.906 176.300 -0.019 0.000 1.107 252 D CA 0.283 54.366 54.000 0.138 0.000 0.885 252 D CB 1.937 42.788 40.800 0.086 0.000 1.192 252 D HN 0.635 nan 8.370 nan 0.000 0.436 253 A N 1.525 124.248 122.820 -0.162 0.000 2.572 253 A HA 0.664 4.986 4.320 0.003 0.000 0.295 253 A C -0.638 176.777 177.584 -0.282 0.000 1.072 253 A CA -0.706 51.038 52.037 -0.488 0.000 0.691 253 A CB 1.668 20.053 19.000 -1.025 0.000 1.291 253 A HN 0.346 nan 8.150 nan 0.000 0.404 254 T N 1.718 116.096 114.554 -0.294 0.000 2.823 254 T HA 0.534 4.886 4.350 0.003 0.000 0.279 254 T C -0.137 174.486 174.700 -0.129 0.000 0.998 254 T CA -0.068 61.940 62.100 -0.154 0.000 0.994 254 T CB 0.644 69.445 68.868 -0.113 0.000 0.960 254 T HN 0.434 nan 8.240 nan 0.000 0.448 255 I N 3.823 124.369 120.570 -0.041 0.000 2.396 255 I HA 0.209 4.381 4.170 0.003 0.000 0.289 255 I C 1.331 177.493 176.117 0.074 0.000 1.056 255 I CA -0.477 60.847 61.300 0.040 0.000 1.365 255 I CB 0.769 38.833 38.000 0.107 0.000 1.407 255 I HN 0.661 nan 8.210 nan 0.000 0.509 256 T N 0.234 114.839 114.554 0.085 0.000 2.913 256 T HA 0.167 4.519 4.350 0.003 0.000 0.287 256 T C 0.724 175.518 174.700 0.156 0.000 1.008 256 T CA -0.790 61.361 62.100 0.085 0.000 1.067 256 T CB 1.293 70.200 68.868 0.066 0.000 0.996 256 T HN 0.687 nan 8.240 nan 0.000 0.513 257 D N -0.244 120.242 120.400 0.143 0.000 2.378 257 D HA -0.072 4.570 4.640 0.003 0.000 0.222 257 D C 1.059 177.453 176.300 0.157 0.000 0.980 257 D CA 0.315 54.445 54.000 0.216 0.000 0.907 257 D CB -0.195 40.688 40.800 0.137 0.000 0.899 257 D HN 0.600 nan 8.370 nan 0.000 0.527 258 D N -0.463 119.967 120.400 0.051 0.000 2.349 258 D HA 0.132 4.774 4.640 0.003 0.000 0.215 258 D C 1.655 177.805 176.300 -0.250 0.000 1.016 258 D CA 0.828 54.840 54.000 0.020 0.000 0.870 258 D CB -0.073 40.821 40.800 0.157 0.000 0.917 258 D HN 0.276 nan 8.370 nan 0.000 0.524 259 G N -0.695 107.656 108.800 -0.748 0.000 2.131 259 G HA2 -0.232 3.730 3.960 0.003 0.000 0.223 259 G HA3 -0.232 3.730 3.960 0.003 0.000 0.223 259 G C 0.065 174.522 174.900 -0.738 0.000 0.990 259 G CA -0.022 44.199 45.100 -1.466 0.000 0.671 259 G HN 0.272 nan 8.290 nan 0.000 0.521 260 F N -0.745 119.020 119.950 -0.308 0.000 2.575 260 F HA 0.773 5.302 4.527 0.003 0.000 0.330 260 F C 0.697 176.413 175.800 -0.140 0.000 1.056 260 F CA -1.171 56.729 58.000 -0.167 0.000 0.964 260 F CB 1.531 40.451 39.000 -0.133 0.000 1.258 260 F HN -0.087 nan 8.300 nan 0.000 0.484 261 L N 1.725 122.977 121.223 0.048 0.000 2.287 261 L HA 0.335 4.677 4.340 0.003 0.000 0.287 261 L C -1.162 175.491 176.870 -0.362 0.000 1.022 261 L CA -0.622 54.077 54.840 -0.235 0.000 0.814 261 L CB 1.302 43.139 42.059 -0.369 0.000 1.217 261 L HN 0.475 nan 8.230 nan 0.000 0.420 262 D N 2.501 122.653 120.400 -0.413 0.000 2.373 262 D HA 0.234 4.875 4.640 0.003 0.000 0.227 262 D C 0.137 176.105 176.300 -0.554 0.000 1.091 262 D CA -0.186 53.602 54.000 -0.354 0.000 0.840 262 D CB 0.896 41.576 40.800 -0.200 0.000 1.060 262 D HN 0.233 nan 8.370 nan 0.000 0.502 263 F N 1.925 121.587 119.950 -0.479 0.000 2.727 263 F HA 0.282 4.810 4.527 0.003 0.000 0.302 263 F C 2.127 177.689 175.800 -0.395 0.000 1.097 263 F CA 0.345 58.010 58.000 -0.559 0.000 1.330 263 F CB 0.574 38.887 39.000 -1.146 0.000 1.084 263 F HN 0.642 nan 8.300 nan 0.000 0.578 264 G N 0.078 108.782 108.800 -0.160 0.000 4.165 264 G HA2 -0.304 3.658 3.960 0.003 0.000 0.211 264 G HA3 -0.304 3.658 3.960 0.003 0.000 0.211 264 G C 1.326 176.202 174.900 -0.040 0.000 1.469 264 G CA 0.271 45.323 45.100 -0.080 0.000 0.964 264 G HN 0.212 nan 8.290 nan 0.000 0.613 265 E N 0.786 120.975 120.200 -0.018 0.000 2.208 265 E HA 0.244 4.595 4.350 0.003 0.000 0.193 265 E C 1.036 177.786 176.600 0.251 0.000 0.988 265 E CA 1.601 58.086 56.400 0.140 0.000 0.828 265 E CB -0.065 29.809 29.700 0.291 0.000 0.763 265 E HN 0.798 nan 8.360 nan 0.000 0.478 266 F N -1.811 118.172 119.950 0.055 0.000 2.985 266 F HA 0.612 5.141 4.527 0.003 0.000 0.322 266 F C -1.205 174.646 175.800 0.085 0.000 1.187 266 F CA -1.475 56.538 58.000 0.020 0.000 0.910 266 F CB 1.100 40.073 39.000 -0.045 0.000 1.411 266 F HN -0.459 nan 8.300 nan 0.000 0.492 267 K N 1.084 121.641 120.400 0.262 0.000 2.469 267 K HA 0.761 5.082 4.320 0.003 0.000 0.254 267 K C -1.853 174.940 176.600 0.321 0.000 0.939 267 K CA -0.715 55.693 56.287 0.201 0.000 0.812 267 K CB 3.027 35.531 32.500 0.006 0.000 1.301 267 K HN 0.625 nan 8.250 nan 0.000 0.433 268 L N 1.868 123.288 121.223 0.328 0.000 2.365 268 L HA 0.475 4.816 4.340 0.003 0.000 0.273 268 L C -0.656 176.336 176.870 0.203 0.000 1.000 268 L CA -1.152 53.822 54.840 0.223 0.000 0.819 268 L CB 1.884 43.981 42.059 0.063 0.000 1.284 268 L HN 0.413 nan 8.230 nan 0.000 0.418 269 K N 3.007 123.436 120.400 0.049 0.000 2.312 269 K HA 0.439 4.761 4.320 0.003 0.000 0.287 269 K C -0.760 175.710 176.600 -0.217 0.000 1.062 269 K CA -0.050 55.998 56.287 -0.398 0.000 0.934 269 K CB 0.463 32.695 32.500 -0.447 0.000 1.027 269 K HN 0.423 nan 8.250 nan 0.000 0.478 270 L N 4.888 125.962 121.223 -0.248 0.000 2.436 270 L HA 0.237 4.579 4.340 0.003 0.000 0.265 270 L C 0.279 177.097 176.870 -0.087 0.000 1.168 270 L CA -0.600 54.203 54.840 -0.061 0.000 0.815 270 L CB 0.420 42.498 42.059 0.033 0.000 1.109 270 L HN 0.494 nan 8.230 nan 0.000 0.462 271 L N 1.728 122.939 121.223 -0.020 0.000 2.439 271 L HA 0.003 4.345 4.340 0.003 0.000 0.269 271 L C 1.248 178.109 176.870 -0.014 0.000 1.179 271 L CA -0.215 54.601 54.840 -0.039 0.000 0.828 271 L CB 0.679 42.712 42.059 -0.043 0.000 1.106 271 L HN 0.677 nan 8.230 nan 0.000 0.467 272 Q N 1.580 121.371 119.800 -0.016 0.000 2.096 272 Q HA -0.267 4.074 4.340 0.003 0.000 0.208 272 Q C 1.351 177.384 176.000 0.056 0.000 0.993 272 Q CA 2.251 58.078 55.803 0.039 0.000 0.862 272 Q CB -0.097 28.651 28.738 0.016 0.000 0.915 272 Q HN 0.635 nan 8.270 nan 0.000 0.416 273 D N -0.616 119.776 120.400 -0.014 0.000 2.219 273 D HA -0.138 4.504 4.640 0.003 0.000 0.205 273 D C 1.830 178.075 176.300 -0.093 0.000 0.970 273 D CA 1.054 55.022 54.000 -0.054 0.000 0.851 273 D CB 0.068 40.814 40.800 -0.090 0.000 0.943 273 D HN 0.539 nan 8.370 nan 0.000 0.488 274 Q N -0.402 119.333 119.800 -0.109 0.000 2.083 274 Q HA -0.111 4.231 4.340 0.003 0.000 0.198 274 Q C 1.994 178.075 176.000 0.135 0.000 0.969 274 Q CA 0.670 56.380 55.803 -0.156 0.000 0.838 274 Q CB -0.139 28.523 28.738 -0.127 0.000 0.900 274 Q HN 0.214 nan 8.270 nan 0.000 0.436 275 F N 2.089 122.040 119.950 0.000 0.000 2.171 275 F HA -0.191 4.337 4.527 0.003 0.000 0.300 275 F C 2.165 177.978 175.800 0.022 0.000 1.090 275 F CA 1.675 59.689 58.000 0.023 0.000 1.293 275 F CB -0.107 38.881 39.000 -0.020 0.000 1.013 275 F HN 0.006 nan 8.300 nan 0.000 0.486 276 E N 0.254 120.422 120.200 -0.053 0.000 2.058 276 E HA -0.165 4.187 4.350 0.003 0.000 0.194 276 E C 2.178 178.702 176.600 -0.127 0.000 0.997 276 E CA 1.878 58.194 56.400 -0.140 0.000 0.801 276 E CB -0.750 28.919 29.700 -0.051 0.000 0.746 276 E HN 0.240 nan 8.360 nan 0.000 0.450 277 V N 0.652 120.537 119.914 -0.048 0.000 2.332 277 V HA -0.259 3.862 4.120 0.003 0.000 0.248 277 V C 2.465 178.568 176.094 0.015 0.000 1.055 277 V CA 1.841 64.147 62.300 0.010 0.000 1.038 277 V CB -0.479 31.397 31.823 0.088 0.000 0.651 277 V HN 0.323 nan 8.190 nan 0.000 0.450 278 L N -0.473 120.762 121.223 0.020 0.000 2.093 278 L HA -0.177 4.165 4.340 0.003 0.000 0.208 278 L C 2.531 179.318 176.870 -0.138 0.000 1.085 278 L CA 1.589 56.421 54.840 -0.013 0.000 0.755 278 L CB -0.649 41.442 42.059 0.053 0.000 0.904 278 L HN 0.406 nan 8.230 nan 0.000 0.435 279 E N 0.206 120.223 120.200 -0.305 0.000 2.072 279 E HA -0.209 4.142 4.350 0.003 0.000 0.191 279 E C 1.960 178.466 176.600 -0.156 0.000 0.985 279 E CA 1.034 57.248 56.400 -0.310 0.000 0.801 279 E CB -0.070 29.357 29.700 -0.455 0.000 0.750 279 E HN 0.533 nan 8.360 nan 0.000 0.452 280 E N 0.747 120.875 120.200 -0.120 0.000 2.265 280 E HA -0.151 4.200 4.350 0.003 0.000 0.196 280 E C 1.069 177.644 176.600 -0.041 0.000 0.996 280 E CA 0.659 57.019 56.400 -0.067 0.000 0.832 280 E CB 0.046 29.718 29.700 -0.048 0.000 0.756 280 E HN 0.290 nan 8.360 nan 0.000 0.491 281 E N 0.504 120.682 120.200 -0.037 0.000 2.499 281 E HA 0.063 4.414 4.350 0.003 0.000 0.199 281 E C -0.292 176.295 176.600 -0.022 0.000 1.016 281 E CA -0.359 56.030 56.400 -0.018 0.000 0.933 281 E CB 0.207 29.907 29.700 -0.000 0.000 1.050 281 E HN 0.137 nan 8.360 nan 0.000 0.462 285 G N 3.713 112.547 108.800 0.056 0.000 2.176 285 G HA2 -0.208 3.754 3.960 0.003 0.000 0.253 285 G HA3 -0.208 3.754 3.960 0.003 0.000 0.253 285 G C 0.093 175.000 174.900 0.011 0.000 0.979 285 G CA 0.576 45.693 45.100 0.029 0.000 0.641 285 G HN 0.643 nan 8.290 nan 0.000 0.530 286 K N 0.512 120.919 120.400 0.011 0.000 2.098 286 K HA 0.525 4.846 4.320 0.003 0.000 0.258 286 K C -0.066 176.528 176.600 -0.010 0.000 0.973 286 K CA -0.642 55.646 56.287 0.002 0.000 0.898 286 K CB 1.686 34.189 32.500 0.006 0.000 1.057 286 K HN 0.257 nan 8.250 nan 0.000 0.447 287 E N 1.946 122.139 120.200 -0.012 0.000 2.283 287 E HA 0.236 4.587 4.350 0.003 0.000 0.278 287 E C -0.772 175.829 176.600 0.001 0.000 1.027 287 E CA -0.651 55.737 56.400 -0.020 0.000 0.843 287 E CB 1.003 30.694 29.700 -0.016 0.000 1.062 287 E HN 0.402 nan 8.360 nan 0.000 0.401 288 V N 1.245 121.162 119.914 0.005 0.000 3.156 288 V HA 0.585 4.706 4.120 0.003 0.000 0.310 288 V C -0.432 175.726 176.094 0.107 0.000 1.234 288 V CA -1.069 61.261 62.300 0.049 0.000 1.065 288 V CB 1.465 33.308 31.823 0.034 0.000 1.088 288 V HN 0.581 nan 8.190 nan 0.000 0.451 289 I N 1.697 122.384 120.570 0.196 0.000 2.339 289 I HA 0.434 4.606 4.170 0.003 0.000 0.290 289 I C -0.900 175.496 176.117 0.465 0.000 0.994 289 I CA -0.208 61.286 61.300 0.323 0.000 1.191 289 I CB 1.445 39.634 38.000 0.316 0.000 1.343 289 I HN 0.710 nan 8.210 nan 0.000 0.458 290 F N 5.949 126.089 119.950 0.317 0.000 2.404 290 F HA 0.760 5.288 4.527 0.003 0.000 0.339 290 F C 0.298 176.349 175.800 0.417 0.000 1.105 290 F CA -0.283 57.912 58.000 0.325 0.000 1.087 290 F CB 1.346 40.563 39.000 0.361 0.000 1.143 290 F HN 0.377 nan 8.300 nan 0.000 0.491 291 G N 6.719 115.338 108.800 -0.302 0.000 2.566 291 G HA2 0.648 4.609 3.960 0.003 0.000 0.311 291 G HA3 0.648 4.609 3.960 0.003 0.000 0.311 291 G C -2.087 172.450 174.900 -0.605 0.000 1.322 291 G CA -0.767 44.172 45.100 -0.269 0.000 0.969 291 G HN 0.900 nan 8.290 nan 0.000 0.490 292 I N 0.841 121.156 120.570 -0.425 0.000 2.680 292 I HA 0.428 4.599 4.170 0.003 0.000 0.291 292 I C -0.455 175.562 176.117 -0.168 0.000 1.244 292 I CA -0.971 60.175 61.300 -0.256 0.000 1.042 292 I CB 1.915 39.851 38.000 -0.107 0.000 1.277 292 I HN 0.470 nan 8.210 nan 0.000 0.423 293 R N 7.004 127.424 120.500 -0.134 0.000 2.594 293 R HA 0.244 4.586 4.340 0.003 0.000 0.272 293 R C -1.864 174.363 176.300 -0.121 0.000 1.074 293 R CA -1.241 54.776 56.100 -0.139 0.000 1.105 293 R CB 0.444 30.671 30.300 -0.123 0.000 1.008 293 R HN 0.388 nan 8.270 nan 0.000 0.472 294 P HA -0.253 nan 4.420 nan 0.000 0.217 294 P C 0.747 177.951 177.300 -0.161 0.000 1.148 294 P CA 1.402 64.422 63.100 -0.132 0.000 0.828 294 P CB 0.092 31.710 31.700 -0.137 0.000 0.783 295 E N -0.775 119.347 120.200 -0.129 0.000 2.338 295 E HA -0.164 4.188 4.350 0.003 0.000 0.197 295 E C 0.552 176.994 176.600 -0.263 0.000 1.007 295 E CA 0.980 57.293 56.400 -0.145 0.000 0.849 295 E CB -0.640 29.040 29.700 -0.033 0.000 0.774 295 E HN 0.264 nan 8.360 nan 0.000 0.506 296 D N 1.036 121.310 120.400 -0.211 0.000 2.363 296 D HA 0.109 4.751 4.640 0.003 0.000 0.214 296 D C -0.443 175.705 176.300 -0.252 0.000 1.093 296 D CA 0.052 53.953 54.000 -0.166 0.000 0.837 296 D CB 1.182 41.982 40.800 0.000 0.000 0.948 296 D HN 0.005 nan 8.370 nan 0.000 0.507 297 V N 2.425 122.094 119.914 -0.409 0.000 2.334 297 V HA 0.189 4.311 4.120 0.003 0.000 0.281 297 V C -0.009 175.872 176.094 -0.356 0.000 1.016 297 V CA -0.642 61.403 62.300 -0.425 0.000 0.832 297 V CB 1.470 33.028 31.823 -0.442 0.000 0.999 297 V HN 0.129 nan 8.190 nan 0.000 0.439 298 H N 2.052 121.061 119.070 -0.102 0.000 2.533 298 H HA 0.336 4.893 4.556 0.003 0.000 0.343 298 H C -0.694 174.549 175.328 -0.141 0.000 1.160 298 H CA -0.794 55.208 56.048 -0.077 0.000 1.218 298 H CB 2.270 31.982 29.762 -0.083 0.000 1.566 298 H HN 0.575 nan 8.280 nan 0.000 0.522 299 D N 0.914 121.136 120.400 -0.296 0.000 2.383 299 D HA 0.066 4.707 4.640 0.003 0.000 0.252 299 D C 1.019 177.213 176.300 -0.177 0.000 1.166 299 D CA -0.034 53.577 54.000 -0.649 0.000 0.879 299 D CB 1.045 41.128 40.800 -1.194 0.000 1.164 299 D HN 0.628 nan 8.370 nan 0.000 0.462 300 A N 3.288 126.043 122.820 -0.107 0.000 1.986 300 A HA -0.183 4.139 4.320 0.003 0.000 0.220 300 A C 2.137 179.649 177.584 -0.120 0.000 1.171 300 A CA 1.637 53.635 52.037 -0.065 0.000 0.640 300 A CB -0.286 18.696 19.000 -0.030 0.000 0.811 300 A HN 0.568 nan 8.150 nan 0.000 0.451 301 S N -1.616 113.967 115.700 -0.195 0.000 2.515 301 S HA 0.102 4.574 4.470 0.003 0.000 0.231 301 S C 0.042 174.265 174.600 -0.627 0.000 0.987 301 S CA 0.458 58.418 58.200 -0.400 0.000 0.936 301 S CB -0.271 62.622 63.200 -0.512 0.000 0.766 301 S HN 0.517 nan 8.310 nan 0.000 0.528 302 F N 1.310 121.172 119.950 -0.146 0.000 2.679 302 F HA 0.447 4.976 4.527 0.003 0.000 0.354 302 F C 0.381 176.097 175.800 -0.140 0.000 1.423 302 F CA -0.349 57.578 58.000 -0.121 0.000 1.141 302 F CB 1.069 39.990 39.000 -0.132 0.000 1.168 302 F HN -0.107 nan 8.300 nan 0.000 0.530 303 T N -0.783 113.737 114.554 -0.056 0.000 2.893 303 T HA 0.295 4.647 4.350 0.003 0.000 0.337 303 T C -0.994 173.625 174.700 -0.136 0.000 1.587 303 T CA -0.453 61.529 62.100 -0.197 0.000 1.066 303 T CB 0.662 69.369 68.868 -0.269 0.000 1.414 303 T HN 0.462 nan 8.240 nan 0.000 0.488 304 H N 2.218 121.233 119.070 -0.092 0.000 2.575 304 H HA 0.445 5.002 4.556 0.003 0.000 0.256 304 H C 0.824 176.115 175.328 -0.061 0.000 1.162 304 H CA -0.212 55.795 56.048 -0.067 0.000 0.969 304 H CB -0.758 28.970 29.762 -0.055 0.000 1.796 304 H HN 0.548 nan 8.280 nan 0.000 0.607 305 I N -1.783 118.732 120.570 -0.092 0.000 3.974 305 I HA 0.291 4.463 4.170 0.003 0.000 0.334 305 I C -0.539 175.576 176.117 -0.004 0.000 1.437 305 I CA -0.812 60.468 61.300 -0.033 0.000 1.113 305 I CB -0.140 37.789 38.000 -0.118 0.000 1.063 305 I HN 0.072 nan 8.210 nan 0.000 0.400 306 D N 1.445 121.845 120.400 0.001 0.000 2.424 306 D HA 0.275 4.917 4.640 0.003 0.000 0.244 306 D C -0.175 176.144 176.300 0.032 0.000 1.134 306 D CA -0.274 53.739 54.000 0.021 0.000 0.881 306 D CB 1.667 42.475 40.800 0.013 0.000 1.191 306 D HN 0.017 nan 8.370 nan 0.000 0.445 307 V N 3.735 123.674 119.914 0.042 0.000 2.385 307 V HA 0.291 4.412 4.120 0.003 0.000 0.277 307 V C -2.225 173.899 176.094 0.050 0.000 1.012 307 V CA -1.742 60.583 62.300 0.040 0.000 0.832 307 V CB 1.157 33.003 31.823 0.037 0.000 1.028 307 V HN 0.619 nan 8.190 nan 0.000 0.436 308 P HA -0.005 nan 4.420 nan 0.000 0.261 308 P C 0.590 177.927 177.300 0.062 0.000 1.165 308 P CA 0.915 64.043 63.100 0.045 0.000 0.759 308 P CB 0.273 31.992 31.700 0.032 0.000 0.772 309 E N 1.096 121.338 120.200 0.070 0.000 3.496 309 E HA -0.250 4.102 4.350 0.003 0.000 0.300 309 E C 0.379 177.074 176.600 0.160 0.000 0.877 309 E CA 1.349 57.805 56.400 0.092 0.000 1.050 309 E CB -1.564 28.181 29.700 0.075 0.000 1.532 309 E HN 0.706 nan 8.360 nan 0.000 0.447 310 E N -0.927 119.356 120.200 0.139 0.000 2.489 310 E HA 0.047 4.398 4.350 0.003 0.000 0.208 310 E C 0.898 177.568 176.600 0.116 0.000 0.814 310 E CA 0.635 57.128 56.400 0.155 0.000 1.348 310 E CB 0.280 30.029 29.700 0.082 0.000 1.334 310 E HN 0.239 nan 8.360 nan 0.000 0.672 311 N N 0.420 119.182 118.700 0.103 0.000 2.193 311 N HA -0.022 4.719 4.740 0.003 0.000 0.236 311 N C -0.697 174.910 175.510 0.162 0.000 1.347 311 N CA -0.017 53.108 53.050 0.124 0.000 0.812 311 N CB 0.283 38.853 38.487 0.138 0.000 1.297 311 N HN -0.045 nan 8.380 nan 0.000 0.499 312 T N -1.396 113.223 114.554 0.108 0.000 2.855 312 T HA 0.797 5.149 4.350 0.003 0.000 0.281 312 T C -0.529 174.192 174.700 0.036 0.000 1.007 312 T CA -0.659 61.502 62.100 0.101 0.000 1.009 312 T CB 2.139 71.049 68.868 0.069 0.000 0.983 312 T HN -0.082 nan 8.240 nan 0.000 0.455 313 V N 2.253 122.185 119.914 0.030 0.000 2.888 313 V HA 0.496 4.617 4.120 0.003 0.000 0.309 313 V C -0.469 175.624 176.094 -0.003 0.000 1.114 313 V CA -1.133 61.104 62.300 -0.105 0.000 0.940 313 V CB 2.361 33.904 31.823 -0.466 0.000 1.021 313 V HN 0.915 nan 8.190 nan 0.000 0.426 314 K N 2.490 122.883 120.400 -0.011 0.000 2.183 314 K HA 0.859 5.181 4.320 0.003 0.000 0.274 314 K C -0.317 176.310 176.600 0.045 0.000 1.009 314 K CA -0.180 56.128 56.287 0.036 0.000 0.888 314 K CB 1.909 34.429 32.500 0.033 0.000 1.078 314 K HN 0.915 nan 8.250 nan 0.000 0.459 315 A N 1.842 124.702 122.820 0.065 0.000 2.593 315 A HA 0.600 4.921 4.320 0.003 0.000 0.290 315 A C -0.979 176.608 177.584 0.005 0.000 1.126 315 A CA -0.720 51.341 52.037 0.040 0.000 0.695 315 A CB 1.696 20.719 19.000 0.039 0.000 1.290 315 A HN 0.523 nan 8.150 nan 0.000 0.414 316 T N 0.918 115.454 114.554 -0.029 0.000 2.829 316 T HA 0.499 4.851 4.350 0.003 0.000 0.282 316 T C -0.258 174.394 174.700 -0.081 0.000 0.990 316 T CA -0.285 61.795 62.100 -0.034 0.000 1.028 316 T CB 1.224 70.082 68.868 -0.018 0.000 0.951 316 T HN 0.543 nan 8.240 nan 0.000 0.460 317 V N 3.892 123.765 119.914 -0.069 0.000 2.470 317 V HA 0.124 4.246 4.120 0.003 0.000 0.276 317 V C 0.547 176.593 176.094 -0.081 0.000 1.040 317 V CA 0.082 62.321 62.300 -0.101 0.000 1.008 317 V CB 0.804 32.575 31.823 -0.087 0.000 0.990 317 V HN 0.882 nan 8.190 nan 0.000 0.477 318 D N 3.578 123.924 120.400 -0.089 0.000 2.379 318 D HA 0.320 4.962 4.640 0.003 0.000 0.218 318 D C 0.315 176.565 176.300 -0.083 0.000 1.006 318 D CA 0.911 54.867 54.000 -0.072 0.000 0.893 318 D CB 0.885 41.645 40.800 -0.067 0.000 1.019 318 D HN 0.443 nan 8.370 nan 0.000 0.503 319 I N 0.874 121.394 120.570 -0.082 0.000 2.692 319 I HA 0.327 4.498 4.170 0.003 0.000 0.293 319 I C -1.074 175.017 176.117 -0.043 0.000 1.200 319 I CA -0.613 60.621 61.300 -0.110 0.000 1.036 319 I CB 3.154 40.970 38.000 -0.306 0.000 1.258 319 I HN -0.338 nan 8.210 nan 0.000 0.421 320 I N 4.797 125.332 120.570 -0.057 0.000 2.439 320 I HA 0.296 4.468 4.170 0.003 0.000 0.285 320 I C -0.556 175.542 176.117 -0.031 0.000 1.021 320 I CA -0.460 60.811 61.300 -0.048 0.000 1.091 320 I CB 1.800 39.762 38.000 -0.063 0.000 1.242 320 I HN 0.519 nan 8.210 nan 0.000 0.439 321 E N 4.956 125.154 120.200 -0.004 0.000 2.146 321 E HA 0.188 4.540 4.350 0.003 0.000 0.282 321 E C -0.532 176.057 176.600 -0.019 0.000 0.989 321 E CA -0.609 55.788 56.400 -0.006 0.000 0.799 321 E CB 1.380 31.099 29.700 0.030 0.000 1.088 321 E HN 0.304 nan 8.360 nan 0.000 0.397 322 N N 4.469 123.157 118.700 -0.021 0.000 2.558 322 N HA 0.102 4.844 4.740 0.003 0.000 0.233 322 N C -0.072 175.426 175.510 -0.019 0.000 1.038 322 N CA -0.141 52.897 53.050 -0.020 0.000 0.934 322 N CB 0.483 38.960 38.487 -0.017 0.000 1.175 322 N HN 0.519 nan 8.380 nan 0.000 0.512 323 L N 2.137 123.347 121.223 -0.021 0.000 2.611 323 L HA 0.274 4.615 4.340 0.003 0.000 0.229 323 L C 1.664 178.521 176.870 -0.022 0.000 1.137 323 L CA 0.237 55.064 54.840 -0.022 0.000 0.901 323 L CB -0.496 41.548 42.059 -0.025 0.000 1.098 323 L HN 0.737 nan 8.230 nan 0.000 0.456 324 G N 0.846 109.633 108.800 -0.021 0.000 4.526 324 G HA2 -0.340 3.621 3.960 0.003 0.000 0.217 324 G HA3 -0.340 3.621 3.960 0.003 0.000 0.217 324 G C 1.036 175.921 174.900 -0.024 0.000 1.428 324 G CA 0.127 45.215 45.100 -0.021 0.000 0.928 324 G HN 0.384 nan 8.290 nan 0.000 0.639 325 G N 1.555 110.339 108.800 -0.027 0.000 2.813 325 G HA2 0.475 4.437 3.960 0.003 0.000 0.209 325 G HA3 0.475 4.437 3.960 0.003 0.000 0.209 325 G C 0.436 175.313 174.900 -0.038 0.000 1.150 325 G CA 1.742 46.823 45.100 -0.031 0.000 0.785 325 G HN 1.316 nan 8.290 nan 0.000 0.535 326 E N -1.756 118.422 120.200 -0.036 0.000 2.422 326 E HA 0.502 4.853 4.350 0.003 0.000 0.280 326 E C -1.691 174.892 176.600 -0.029 0.000 1.091 326 E CA -1.067 55.311 56.400 -0.038 0.000 0.849 326 E CB 0.846 30.523 29.700 -0.038 0.000 1.353 326 E HN -0.071 nan 8.360 nan 0.000 0.449 327 K N 0.911 121.299 120.400 -0.020 0.000 2.345 327 K HA 0.457 4.779 4.320 0.003 0.000 0.255 327 K C -0.910 175.651 176.600 -0.064 0.000 0.934 327 K CA -0.908 55.361 56.287 -0.029 0.000 0.801 327 K CB 1.515 34.009 32.500 -0.010 0.000 1.137 327 K HN 0.347 nan 8.250 nan 0.000 0.424 328 I N 3.832 124.354 120.570 -0.080 0.000 2.312 328 I HA 0.206 4.377 4.170 0.003 0.000 0.290 328 I C -0.232 175.779 176.117 -0.177 0.000 1.008 328 I CA -0.758 60.462 61.300 -0.133 0.000 1.226 328 I CB 1.124 39.078 38.000 -0.077 0.000 1.371 328 I HN 0.260 nan 8.210 nan 0.000 0.468 329 V N 6.535 126.233 119.914 -0.360 0.000 2.357 329 V HA 0.317 4.438 4.120 0.003 0.000 0.284 329 V C 0.145 175.989 176.094 -0.416 0.000 1.018 329 V CA -0.721 61.321 62.300 -0.430 0.000 0.841 329 V CB 1.131 32.391 31.823 -0.938 0.000 0.991 329 V HN 0.554 nan 8.190 nan 0.000 0.437 330 H N 5.814 124.714 119.070 -0.285 0.000 2.652 330 H HA 0.527 5.084 4.556 0.003 0.000 0.298 330 H C -0.645 174.491 175.328 -0.321 0.000 1.076 330 H CA -0.328 55.566 56.048 -0.257 0.000 1.360 330 H CB 1.567 31.228 29.762 -0.169 0.000 1.421 330 H HN 0.428 nan 8.280 nan 0.000 0.464 331 L N 2.793 123.772 121.223 -0.407 0.000 2.313 331 L HA 0.574 4.915 4.340 0.003 0.000 0.268 331 L C 0.297 176.873 176.870 -0.490 0.000 1.010 331 L CA -0.776 53.753 54.840 -0.518 0.000 0.814 331 L CB 1.790 43.360 42.059 -0.815 0.000 1.304 331 L HN 0.411 nan 8.230 nan 0.000 0.441 332 R N 1.126 121.447 120.500 -0.298 0.000 2.604 332 R HA 0.594 4.936 4.340 0.003 0.000 0.281 332 R C -1.526 174.764 176.300 -0.018 0.000 1.020 332 R CA -0.883 55.142 56.100 -0.124 0.000 0.899 332 R CB 1.876 32.144 30.300 -0.053 0.000 1.205 332 R HN 0.532 nan 8.270 nan 0.000 0.450 333 R N 2.882 123.447 120.500 0.107 0.000 2.545 333 R HA 0.395 4.736 4.340 0.003 0.000 0.289 333 R C 0.006 176.418 176.300 0.187 0.000 1.327 333 R CA 0.680 56.882 56.100 0.169 0.000 1.040 333 R CB 0.863 31.326 30.300 0.272 0.000 1.176 333 R HN 0.900 nan 8.270 nan 0.000 0.518 334 G N 3.433 112.307 108.800 0.123 0.000 2.536 334 G HA2 -0.366 3.596 3.960 0.003 0.000 0.280 334 G HA3 -0.366 3.596 3.960 0.003 0.000 0.280 334 G C 0.028 174.989 174.900 0.103 0.000 1.152 334 G CA 0.263 45.428 45.100 0.108 0.000 0.970 334 G HN 0.587 nan 8.290 nan 0.000 0.549 335 N N 1.133 119.899 118.700 0.110 0.000 2.276 335 N HA 0.239 4.980 4.740 0.003 0.000 0.212 335 N C 0.381 175.973 175.510 0.137 0.000 1.127 335 N CA 0.317 53.428 53.050 0.101 0.000 0.834 335 N CB 0.451 38.986 38.487 0.081 0.000 1.014 335 N HN 0.491 nan 8.380 nan 0.000 0.491 336 I N 0.664 121.349 120.570 0.191 0.000 2.359 336 I HA 0.178 4.350 4.170 0.003 0.000 0.294 336 I C -0.071 176.210 176.117 0.274 0.000 0.987 336 I CA -0.188 61.274 61.300 0.272 0.000 1.225 336 I CB 1.475 39.709 38.000 0.391 0.000 1.366 336 I HN -0.220 nan 8.210 nan 0.000 0.466 337 S N 6.253 122.117 115.700 0.273 0.000 2.521 337 S HA 0.788 5.260 4.470 0.003 0.000 0.295 337 S C -0.843 173.936 174.600 0.298 0.000 1.098 337 S CA -0.563 57.738 58.200 0.168 0.000 0.999 337 S CB 1.497 64.760 63.200 0.106 0.000 1.034 337 S HN 0.474 nan 8.310 nan 0.000 0.483 338 F N -1.082 118.929 119.950 0.101 0.000 2.668 338 F HA 0.772 5.301 4.527 0.003 0.000 0.309 338 F C -0.698 175.076 175.800 -0.043 0.000 1.117 338 F CA -0.844 57.199 58.000 0.071 0.000 0.951 338 F CB 0.879 39.975 39.000 0.159 0.000 1.323 338 F HN 0.307 nan 8.300 nan 0.000 0.451 339 T N 1.640 116.213 114.554 0.033 0.000 2.855 339 T HA 0.858 5.209 4.350 0.003 0.000 0.281 339 T C -0.578 174.052 174.700 -0.116 0.000 1.007 339 T CA -0.361 61.605 62.100 -0.224 0.000 1.009 339 T CB 1.561 70.190 68.868 -0.398 0.000 0.983 339 T HN 1.007 nan 8.240 nan 0.000 0.455 340 A N 2.473 125.170 122.820 -0.206 0.000 2.479 340 A HA 0.794 5.116 4.320 0.003 0.000 0.296 340 A C -0.962 176.543 177.584 -0.133 0.000 1.121 340 A CA -0.928 51.040 52.037 -0.116 0.000 0.743 340 A CB 1.378 20.397 19.000 0.032 0.000 1.323 340 A HN 0.700 nan 8.150 nan 0.000 0.415 341 K N 0.873 121.253 120.400 -0.033 0.000 2.265 341 K HA 0.552 4.873 4.320 0.003 0.000 0.267 341 K C -1.654 175.094 176.600 0.247 0.000 0.994 341 K CA 0.160 56.451 56.287 0.007 0.000 0.860 341 K CB 1.321 33.787 32.500 -0.056 0.000 1.099 341 K HN 0.597 nan 8.250 nan 0.000 0.448 342 F N 3.887 123.762 119.950 -0.125 0.000 2.492 342 F HA 0.366 4.895 4.527 0.003 0.000 0.327 342 F C -1.631 174.052 175.800 -0.194 0.000 1.079 342 F CA -2.580 55.342 58.000 -0.131 0.000 0.967 342 F CB 1.919 40.866 39.000 -0.088 0.000 1.169 342 F HN 0.341 nan 8.300 nan 0.000 0.472 343 P HA 0.011 nan 4.420 nan 0.000 0.272 343 P C -0.311 176.859 177.300 -0.217 0.000 1.230 343 P CA -0.264 62.649 63.100 -0.313 0.000 0.788 343 P CB 0.847 32.131 31.700 -0.692 0.000 0.949 344 K N 1.581 121.891 120.400 -0.150 0.000 2.209 344 K HA -0.136 4.186 4.320 0.003 0.000 0.204 344 K C 1.100 177.653 176.600 -0.078 0.000 1.048 344 K CA 1.285 57.522 56.287 -0.083 0.000 0.940 344 K CB -0.337 32.128 32.500 -0.058 0.000 0.729 344 K HN 0.369 nan 8.250 nan 0.000 0.451 345 E N 1.623 121.741 120.200 -0.137 0.000 2.502 345 E HA -0.021 4.330 4.350 0.003 0.000 0.194 345 E C 0.155 176.770 176.600 0.025 0.000 1.062 345 E CA 0.100 56.471 56.400 -0.049 0.000 0.867 345 E CB -0.043 29.651 29.700 -0.010 0.000 0.888 345 E HN 0.187 nan 8.360 nan 0.000 0.510 346 S N 1.054 116.726 115.700 -0.047 0.000 2.549 346 S HA 0.092 4.564 4.470 0.003 0.000 0.279 346 S C 0.569 175.265 174.600 0.160 0.000 1.321 346 S CA -0.409 57.882 58.200 0.152 0.000 1.054 346 S CB 0.672 63.975 63.200 0.172 0.000 0.899 346 S HN 0.109 nan 8.310 nan 0.000 0.497 347 K N 3.169 123.679 120.400 0.183 0.000 2.446 347 K HA 0.183 4.505 4.320 0.003 0.000 0.203 347 K C 0.165 176.836 176.600 0.119 0.000 1.027 347 K CA -0.228 56.132 56.287 0.121 0.000 1.166 347 K CB 0.434 32.993 32.500 0.098 0.000 0.869 347 K HN 0.494 nan 8.250 nan 0.000 0.504 348 V N 1.731 121.747 119.914 0.170 0.000 2.788 348 V HA -0.014 4.108 4.120 0.003 0.000 0.307 348 V C -0.078 176.062 176.094 0.076 0.000 1.069 348 V CA 0.437 62.830 62.300 0.156 0.000 1.173 348 V CB 0.409 32.383 31.823 0.251 0.000 0.925 348 V HN 0.303 nan 8.190 nan 0.000 0.492 349 R N 3.856 124.386 120.500 0.049 0.000 2.807 349 R HA 0.424 4.766 4.340 0.003 0.000 0.276 349 R C -0.677 175.623 176.300 -0.000 0.000 0.979 349 R CA -0.845 55.266 56.100 0.019 0.000 0.928 349 R CB 1.789 32.101 30.300 0.020 0.000 1.191 349 R HN 0.813 nan 8.270 nan 0.000 0.471 350 E N 0.340 120.530 120.200 -0.016 0.000 2.452 350 E HA 0.057 4.409 4.350 0.003 0.000 0.261 350 E C 0.686 177.275 176.600 -0.018 0.000 0.987 350 E CA 1.023 57.405 56.400 -0.029 0.000 0.926 350 E CB 0.534 30.213 29.700 -0.036 0.000 0.934 350 E HN 0.911 nan 8.360 nan 0.000 0.452 351 G N 3.177 111.964 108.800 -0.021 0.000 2.254 351 G HA2 -0.218 3.744 3.960 0.003 0.000 0.225 351 G HA3 -0.218 3.744 3.960 0.003 0.000 0.225 351 G C -0.036 174.863 174.900 -0.002 0.000 1.003 351 G CA -0.063 45.030 45.100 -0.012 0.000 0.622 351 G HN 0.567 nan 8.290 nan 0.000 0.507 352 D N 1.784 122.187 120.400 0.005 0.000 2.423 352 D HA 0.434 5.075 4.640 0.003 0.000 0.238 352 D C 0.565 176.879 176.300 0.023 0.000 1.142 352 D CA 0.482 54.494 54.000 0.021 0.000 0.884 352 D CB 0.571 41.396 40.800 0.042 0.000 1.199 352 D HN 0.533 nan 8.370 nan 0.000 0.438 353 E N 0.555 120.773 120.200 0.031 0.000 2.134 353 E HA 0.439 4.791 4.350 0.003 0.000 0.278 353 E C -0.736 175.896 176.600 0.054 0.000 0.959 353 E CA -0.637 55.784 56.400 0.034 0.000 0.783 353 E CB 2.294 32.011 29.700 0.029 0.000 1.095 353 E HN 0.072 nan 8.360 nan 0.000 0.399 354 V N 2.102 122.061 119.914 0.076 0.000 3.126 354 V HA 0.488 4.610 4.120 0.003 0.000 0.314 354 V C -0.968 175.190 176.094 0.107 0.000 1.138 354 V CA -0.497 61.868 62.300 0.109 0.000 1.034 354 V CB 2.575 34.518 31.823 0.200 0.000 1.075 354 V HN 0.612 nan 8.190 nan 0.000 0.442 355 S N 1.991 117.747 115.700 0.094 0.000 2.451 355 S HA 0.730 5.202 4.470 0.003 0.000 0.301 355 S C -0.601 174.059 174.600 0.099 0.000 1.116 355 S CA -0.397 57.852 58.200 0.081 0.000 1.093 355 S CB 1.335 64.561 63.200 0.043 0.000 1.017 355 S HN 1.093 nan 8.310 nan 0.000 0.482 356 V N 0.990 120.983 119.914 0.131 0.000 2.960 356 V HA 0.887 5.008 4.120 0.003 0.000 0.315 356 V C -0.751 175.408 176.094 0.107 0.000 1.087 356 V CA -0.803 61.570 62.300 0.121 0.000 0.982 356 V CB 1.728 33.660 31.823 0.181 0.000 1.039 356 V HN 0.498 nan 8.190 nan 0.000 0.437 357 V N 2.334 122.290 119.914 0.071 0.000 2.487 357 V HA 0.528 4.650 4.120 0.003 0.000 0.298 357 V C -0.878 175.284 176.094 0.113 0.000 1.028 357 V CA -0.220 62.162 62.300 0.137 0.000 0.860 357 V CB 1.427 33.304 31.823 0.091 0.000 0.991 357 V HN 0.753 nan 8.190 nan 0.000 0.427 358 F N 2.947 122.933 119.950 0.060 0.000 2.411 358 F HA 0.426 4.954 4.527 0.003 0.000 0.350 358 F C 0.652 176.526 175.800 0.123 0.000 1.114 358 F CA -0.381 57.674 58.000 0.092 0.000 1.135 358 F CB 0.879 39.926 39.000 0.077 0.000 1.120 358 F HN 0.512 nan 8.300 nan 0.000 0.495 362 K N 1.770 122.169 120.400 -0.000 0.000 2.455 362 K HA 0.303 4.625 4.320 0.003 0.000 0.206 362 K C 0.259 176.731 176.600 -0.213 0.000 1.027 362 K CA -0.242 56.011 56.287 -0.057 0.000 1.113 362 K CB 0.286 32.800 32.500 0.024 0.000 0.850 362 K HN 0.296 nan 8.250 nan 0.000 0.503 363 I N -2.373 118.102 120.570 -0.158 0.000 2.970 363 I HA 0.396 4.568 4.170 0.003 0.000 0.310 363 I C -0.146 175.713 176.117 -0.430 0.000 1.010 363 I CA -0.511 60.633 61.300 -0.260 0.000 1.228 363 I CB 0.866 38.877 38.000 0.017 0.000 1.433 363 I HN -0.033 nan 8.210 nan 0.000 0.573 364 H N 3.089 122.059 119.070 -0.168 0.000 2.851 364 H HA 0.593 5.150 4.556 0.003 0.000 0.372 364 H C -1.064 173.904 175.328 -0.600 0.000 1.158 364 H CA -0.590 55.230 56.048 -0.379 0.000 1.159 364 H CB 2.498 31.988 29.762 -0.453 0.000 1.757 364 H HN 0.402 nan 8.280 nan 0.000 0.546 365 I N 3.103 123.147 120.570 -0.877 0.000 2.466 365 I HA 0.269 4.440 4.170 0.003 0.000 0.289 365 I C -0.711 174.996 176.117 -0.684 0.000 1.026 365 I CA -0.463 60.459 61.300 -0.630 0.000 1.078 365 I CB 0.996 38.572 38.000 -0.708 0.000 1.249 365 I HN 0.351 nan 8.210 nan 0.000 0.429 366 F N 4.337 124.251 119.950 -0.060 0.000 2.522 366 F HA 0.538 5.066 4.527 0.003 0.000 0.324 366 F C 0.895 176.680 175.800 -0.026 0.000 1.077 366 F CA -0.999 56.981 58.000 -0.034 0.000 0.944 366 F CB 1.244 40.251 39.000 0.011 0.000 1.175 366 F HN 0.194 nan 8.300 nan 0.000 0.468 367 R N 1.539 122.128 120.500 0.149 0.000 2.537 367 R HA 0.065 4.407 4.340 0.003 0.000 0.280 367 R C 0.996 177.348 176.300 0.087 0.000 1.058 367 R CA -0.222 55.926 56.100 0.081 0.000 1.057 367 R CB 0.676 31.009 30.300 0.054 0.000 0.973 367 R HN 0.759 nan 8.270 nan 0.000 0.438 368 K N 1.592 122.027 120.400 0.058 0.000 2.228 368 K HA -0.127 4.195 4.320 0.003 0.000 0.202 368 K C 1.027 177.638 176.600 0.018 0.000 1.051 368 K CA 1.593 57.904 56.287 0.040 0.000 0.960 368 K CB 0.233 32.754 32.500 0.034 0.000 0.743 368 K HN 0.580 nan 8.250 nan 0.000 0.458 369 D N -0.871 119.541 120.400 0.019 0.000 2.183 369 D HA -0.124 4.518 4.640 0.003 0.000 0.205 369 D C 1.642 177.945 176.300 0.006 0.000 0.962 369 D CA 1.683 55.689 54.000 0.009 0.000 0.849 369 D CB -0.486 40.320 40.800 0.010 0.000 0.978 369 D HN 0.246 nan 8.370 nan 0.000 0.488 370 T N -3.694 110.869 114.554 0.016 0.000 3.001 370 T HA 0.204 4.556 4.350 0.003 0.000 0.251 370 T C 0.638 175.347 174.700 0.015 0.000 1.040 370 T CA 0.158 62.266 62.100 0.013 0.000 0.985 370 T CB -0.112 68.769 68.868 0.021 0.000 1.011 370 T HN 0.202 nan 8.240 nan 0.000 0.509 371 E N 0.628 120.845 120.200 0.028 0.000 2.971 371 E HA -0.170 4.182 4.350 0.003 0.000 0.278 371 E C -0.524 176.142 176.600 0.109 0.000 1.009 371 E CA 0.526 56.939 56.400 0.023 0.000 0.862 371 E CB -1.148 28.498 29.700 -0.091 0.000 1.436 371 E HN 0.651 nan 8.360 nan 0.000 0.434 372 K N 0.211 120.694 120.400 0.138 0.000 2.144 372 K HA 0.558 4.880 4.320 0.003 0.000 0.270 372 K C 0.116 176.861 176.600 0.242 0.000 1.005 372 K CA 0.081 56.471 56.287 0.172 0.000 0.932 372 K CB 1.169 33.724 32.500 0.091 0.000 1.021 372 K HN 0.126 nan 8.250 nan 0.000 0.462 373 A N 2.661 125.618 122.820 0.229 0.000 2.401 373 A HA 0.177 4.498 4.320 0.003 0.000 0.259 373 A C 0.939 178.467 177.584 -0.093 0.000 1.103 373 A CA -0.241 51.763 52.037 -0.055 0.000 0.789 373 A CB -0.066 18.847 19.000 -0.146 0.000 1.035 373 A HN 0.834 nan 8.150 nan 0.000 0.491 374 I N 0.669 121.102 120.570 -0.227 0.000 2.585 374 I HA 0.128 4.299 4.170 0.003 0.000 0.254 374 I C 0.463 176.582 176.117 0.004 0.000 1.129 374 I CA 1.074 62.303 61.300 -0.119 0.000 1.455 374 I CB -0.145 37.739 38.000 -0.193 0.000 1.111 374 I HN 0.815 nan 8.210 nan 0.000 0.433 375 F N 0.000 119.899 119.950 -0.085 0.000 2.286 375 F HA 0.000 4.529 4.527 0.003 0.000 0.279 375 F CA 0.000 57.986 58.000 -0.022 0.000 1.383 375 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574