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 1yrr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYALTQGRIF TGHEFLDDHA VVIADGLIKS VCPVAELPPE IEQRSLNGAI DATA SEQUENCE LSPGFIDVQL NGCGGVQFND TAEAVSVETL EIMQKANEKS GCTNYLPTLI DATA SEQUENCE TTSDELMKQG VRVMREYLAK HPNQALGLHL EGPWLNLVKK XTHNPNFVRK DATA SEQUENCE PDAALVDFLC ENADVITKVT LAPEMVPAEV ISKLANAGIV VSAGHSNATL DATA SEQUENCE KEAKAGFRAG ITFATHLYNA MPYITGREPG LAGAILDEAD IYCGIIADGL DATA SEQUENCE HVDYANIRNA KRLKGDKLCL VTDATAPAGA NIEQFIFAGK TIYYRNGLCV DATA SEQUENCE DENGTLSGSS LTMIEGVRNL VEHCGIALDE VLRMATLYPA RAIGVEKRLG DATA SEQUENCE TLAAGKVANL TAFTPDFKIT KTIVNGNEVV TQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 Y N -0.082 120.216 120.300 -0.003 0.000 2.644 2 Y HA 1.020 5.570 4.550 -0.000 0.000 0.338 2 Y C -1.623 174.276 175.900 -0.001 0.000 1.119 2 Y CA -0.811 57.287 58.100 -0.002 0.000 1.060 2 Y CB 1.438 39.897 38.460 -0.002 0.000 1.294 2 Y HN 1.085 nan 8.280 nan 0.000 0.472 3 A N 1.940 124.847 122.820 0.145 0.000 2.371 3 A HA 0.748 5.068 4.320 -0.000 0.000 0.311 3 A C -1.738 175.941 177.584 0.158 0.000 1.068 3 A CA -0.913 51.157 52.037 0.055 0.000 0.744 3 A CB 1.094 20.110 19.000 0.026 0.000 1.239 3 A HN 0.782 nan 8.150 nan 0.000 0.435 4 L N 2.469 123.756 121.223 0.106 0.000 2.275 4 L HA 0.630 4.970 4.340 -0.000 0.000 0.288 4 L C 0.586 177.495 176.870 0.065 0.000 1.046 4 L CA -0.151 54.755 54.840 0.111 0.000 0.805 4 L CB 1.659 43.782 42.059 0.106 0.000 1.193 4 L HN 0.959 nan 8.230 nan 0.000 0.426 5 T N -1.047 113.540 114.554 0.056 0.000 2.838 5 T HA 0.453 4.803 4.350 -0.000 0.000 0.292 5 T C -0.387 174.332 174.700 0.030 0.000 1.113 5 T CA -0.776 61.350 62.100 0.042 0.000 1.008 5 T CB 1.686 70.574 68.868 0.033 0.000 1.259 5 T HN 0.556 nan 8.240 nan 0.000 0.520 6 Q N -0.781 119.035 119.800 0.026 0.000 2.481 6 Q HA -0.044 4.296 4.340 -0.000 0.000 0.283 6 Q C 0.124 176.125 176.000 0.002 0.000 1.292 6 Q CA 0.790 56.600 55.803 0.013 0.000 0.819 6 Q CB -1.941 26.801 28.738 0.006 0.000 1.202 6 Q HN 1.304 nan 8.270 nan 0.000 0.446 7 G N -0.245 108.559 108.800 0.007 0.000 2.600 7 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 7 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 7 G C -1.686 173.217 174.900 0.005 0.000 1.408 7 G CA -1.154 43.936 45.100 -0.016 0.000 0.782 7 G HN 0.059 nan 8.290 nan 0.000 0.482 8 R N -0.119 120.371 120.500 -0.016 0.000 2.267 8 R HA 0.517 4.857 4.340 -0.000 0.000 0.319 8 R C -0.282 176.102 176.300 0.140 0.000 1.067 8 R CA -0.214 55.910 56.100 0.040 0.000 0.936 8 R CB 0.218 30.478 30.300 -0.067 0.000 1.006 8 R HN 0.347 nan 8.270 nan 0.000 0.452 9 I N 5.296 125.972 120.570 0.176 0.000 2.321 9 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 9 I C -0.620 175.623 176.117 0.210 0.000 0.998 9 I CA -0.592 60.802 61.300 0.158 0.000 1.227 9 I CB 0.993 39.041 38.000 0.079 0.000 1.368 9 I HN 0.516 nan 8.210 nan 0.000 0.466 10 F N 5.978 125.930 119.950 0.003 0.000 2.385 10 F HA 0.261 4.788 4.527 0.000 0.000 0.360 10 F C 1.335 177.040 175.800 -0.158 0.000 1.122 10 F CA -0.660 57.192 58.000 -0.246 0.000 1.090 10 F CB 1.307 40.050 39.000 -0.429 0.000 1.150 10 F HN 0.574 nan 8.300 nan 0.000 0.472 11 T N 1.103 115.167 114.554 -0.817 0.000 3.067 11 T HA 0.311 4.661 4.350 -0.000 0.000 0.257 11 T C 1.469 175.720 174.700 -0.748 0.000 1.105 11 T CA 0.681 62.456 62.100 -0.542 0.000 1.104 11 T CB -0.017 68.667 68.868 -0.307 0.000 0.925 11 T HN 1.277 nan 8.240 nan 0.000 0.498 12 G N 0.642 108.465 108.800 -1.629 0.000 2.278 12 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.210 12 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.210 12 G C 0.803 175.102 174.900 -1.002 0.000 1.000 12 G CA 0.297 44.676 45.100 -1.200 0.000 0.635 12 G HN 0.588 nan 8.290 nan 0.000 0.495 13 H N 0.841 119.568 119.070 -0.572 0.000 3.205 13 H HA 0.264 4.820 4.556 -0.000 0.000 0.252 13 H C 0.989 176.213 175.328 -0.172 0.000 1.015 13 H CA 1.239 57.146 56.048 -0.235 0.000 1.192 13 H CB 1.252 30.922 29.762 -0.153 0.000 1.474 13 H HN 0.770 nan 8.280 nan 0.000 0.484 14 E N -0.089 119.990 120.200 -0.202 0.000 2.423 14 E HA 0.278 4.628 4.350 -0.000 0.000 0.280 14 E C -1.676 174.869 176.600 -0.091 0.000 1.030 14 E CA -0.807 55.562 56.400 -0.051 0.000 0.812 14 E CB 1.365 31.064 29.700 -0.002 0.000 1.313 14 E HN -0.205 nan 8.360 nan 0.000 0.456 15 F N 0.772 120.819 119.950 0.162 0.000 2.385 15 F HA 0.454 4.981 4.527 0.000 0.000 0.336 15 F C -0.072 175.720 175.800 -0.013 0.000 1.100 15 F CA -0.445 57.633 58.000 0.129 0.000 1.116 15 F CB 1.165 40.240 39.000 0.126 0.000 1.166 15 F HN 0.247 nan 8.300 nan 0.000 0.511 16 L N 3.967 125.278 121.223 0.146 0.000 2.356 16 L HA 0.427 4.767 4.340 -0.000 0.000 0.277 16 L C -0.832 176.061 176.870 0.038 0.000 0.996 16 L CA -0.889 53.903 54.840 -0.079 0.000 0.822 16 L CB 1.682 43.531 42.059 -0.351 0.000 1.256 16 L HN 0.482 nan 8.230 nan 0.000 0.413 17 D N 1.614 122.049 120.400 0.059 0.000 2.193 17 D HA 0.126 4.766 4.640 -0.000 0.000 0.249 17 D C 0.006 176.447 176.300 0.236 0.000 1.034 17 D CA -0.189 53.876 54.000 0.108 0.000 0.902 17 D CB 1.796 42.635 40.800 0.066 0.000 1.182 17 D HN 0.560 nan 8.370 nan 0.000 0.436 18 D N 0.103 120.598 120.400 0.158 0.000 2.772 18 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 18 D C -0.779 175.598 176.300 0.130 0.000 1.143 18 D CA 1.223 55.295 54.000 0.119 0.000 0.700 18 D CB -1.051 39.794 40.800 0.075 0.000 1.076 18 D HN 0.407 nan 8.370 nan 0.000 0.430 19 H N -1.242 117.839 119.070 0.018 0.000 2.896 19 H HA 0.930 5.486 4.556 -0.000 0.000 0.318 19 H C -0.066 175.269 175.328 0.012 0.000 1.409 19 H CA -0.014 56.042 56.048 0.015 0.000 1.328 19 H CB 1.734 31.507 29.762 0.019 0.000 1.940 19 H HN 0.112 nan 8.280 nan 0.000 0.665 20 A N 0.310 123.207 122.820 0.127 0.000 2.515 20 A HA 0.603 4.923 4.320 -0.000 0.000 0.298 20 A C -1.583 176.028 177.584 0.046 0.000 1.059 20 A CA -0.581 51.492 52.037 0.060 0.000 0.698 20 A CB 1.247 20.258 19.000 0.017 0.000 1.289 20 A HN 0.363 nan 8.150 nan 0.000 0.404 21 V N 2.078 122.003 119.914 0.019 0.000 2.357 21 V HA 0.400 4.520 4.120 -0.000 0.000 0.284 21 V C -0.240 175.810 176.094 -0.072 0.000 1.018 21 V CA -0.557 61.732 62.300 -0.018 0.000 0.841 21 V CB 1.246 33.060 31.823 -0.016 0.000 0.991 21 V HN 0.649 nan 8.190 nan 0.000 0.437 22 V N 6.882 126.742 119.914 -0.090 0.000 2.432 22 V HA 0.471 4.591 4.120 -0.000 0.000 0.275 22 V C -0.052 175.912 176.094 -0.217 0.000 1.043 22 V CA -0.207 62.006 62.300 -0.146 0.000 0.925 22 V CB 1.462 33.230 31.823 -0.092 0.000 0.985 22 V HN 0.675 nan 8.190 nan 0.000 0.466 23 I N 4.067 124.399 120.570 -0.397 0.000 2.465 23 I HA 0.804 4.974 4.170 -0.000 0.000 0.291 23 I C 0.018 175.929 176.117 -0.342 0.000 1.014 23 I CA -0.260 60.785 61.300 -0.425 0.000 1.093 23 I CB 1.902 39.487 38.000 -0.692 0.000 1.267 23 I HN 0.726 nan 8.210 nan 0.000 0.431 24 A N 3.807 126.525 122.820 -0.170 0.000 2.517 24 A HA 0.554 4.874 4.320 -0.000 0.000 0.297 24 A C -0.708 176.850 177.584 -0.044 0.000 1.050 24 A CA -0.546 51.441 52.037 -0.084 0.000 0.694 24 A CB 0.990 19.953 19.000 -0.061 0.000 1.277 24 A HN 0.806 nan 8.150 nan 0.000 0.400 25 D N 1.207 121.599 120.400 -0.013 0.000 2.751 25 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 25 D C 1.094 177.389 176.300 -0.008 0.000 1.149 25 D CA 2.687 56.683 54.000 -0.005 0.000 0.682 25 D CB -1.377 39.417 40.800 -0.010 0.000 1.068 25 D HN 2.240 nan 8.370 nan 0.000 0.429 26 G N -1.244 107.554 108.800 -0.003 0.000 2.162 26 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 26 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 26 G C 0.227 175.118 174.900 -0.015 0.000 0.976 26 G CA 0.583 45.683 45.100 0.001 0.000 0.655 26 G HN 0.503 nan 8.290 nan 0.000 0.533 27 L N -0.126 121.077 121.223 -0.034 0.000 2.333 27 L HA 0.613 4.953 4.340 -0.000 0.000 0.263 27 L C 0.691 177.522 176.870 -0.065 0.000 1.014 27 L CA -1.444 53.373 54.840 -0.039 0.000 0.820 27 L CB 1.908 43.948 42.059 -0.032 0.000 1.352 27 L HN -0.030 nan 8.230 nan 0.000 0.421 28 I N 1.976 122.512 120.570 -0.057 0.000 2.421 28 I HA -0.000 4.170 4.170 -0.000 0.000 0.291 28 I C 1.168 177.249 176.117 -0.059 0.000 1.089 28 I CA 0.270 61.529 61.300 -0.069 0.000 1.354 28 I CB 0.771 38.741 38.000 -0.050 0.000 1.413 28 I HN 0.688 nan 8.210 nan 0.000 0.513 29 K N 4.679 125.035 120.400 -0.074 0.000 2.098 29 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 29 K C 0.372 176.946 176.600 -0.043 0.000 1.051 29 K CA 0.880 57.134 56.287 -0.056 0.000 0.957 29 K CB 0.367 32.829 32.500 -0.063 0.000 0.738 29 K HN 0.782 nan 8.250 nan 0.000 0.447 30 S N -1.181 114.492 115.700 -0.045 0.000 2.588 30 S HA 0.452 4.922 4.470 -0.000 0.000 0.269 30 S C -1.128 173.461 174.600 -0.018 0.000 1.157 30 S CA -1.169 57.015 58.200 -0.027 0.000 0.824 30 S CB 2.210 65.397 63.200 -0.022 0.000 1.126 30 S HN -0.137 nan 8.310 nan 0.000 0.464 31 V N 1.086 121.003 119.914 0.004 0.000 2.444 31 V HA 0.787 4.907 4.120 -0.000 0.000 0.294 31 V C 0.065 176.206 176.094 0.078 0.000 1.022 31 V CA -0.412 61.909 62.300 0.036 0.000 0.850 31 V CB 0.352 32.190 31.823 0.025 0.000 0.992 31 V HN 1.525 nan 8.190 nan 0.000 0.426 32 C N 3.579 122.938 119.300 0.098 0.000 3.288 32 C HA 0.770 5.230 4.460 -0.000 0.000 0.318 32 C C -3.182 171.726 174.990 -0.135 0.000 1.356 32 C CA -2.275 56.767 59.018 0.041 0.000 1.359 32 C CB 1.851 29.580 27.740 -0.018 0.000 1.688 32 C HN 0.601 nan 8.230 nan 0.000 0.467 33 P HA 0.065 nan 4.420 nan 0.000 0.264 33 P C 1.232 178.368 177.300 -0.274 0.000 1.179 33 P CA 0.396 63.086 63.100 -0.684 0.000 0.763 33 P CB 0.473 31.905 31.700 -0.446 0.000 0.806 34 V N 3.201 122.999 119.914 -0.192 0.000 2.277 34 V HA -0.371 3.749 4.120 -0.000 0.000 0.255 34 V C 2.254 178.303 176.094 -0.075 0.000 1.074 34 V CA 2.865 65.115 62.300 -0.083 0.000 1.058 34 V CB -1.688 30.107 31.823 -0.047 0.000 0.656 34 V HN 0.737 nan 8.190 nan 0.000 0.449 35 A N -1.311 121.455 122.820 -0.090 0.000 2.172 35 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 35 A C 1.988 179.538 177.584 -0.057 0.000 1.154 35 A CA 1.353 53.353 52.037 -0.062 0.000 0.701 35 A CB -0.369 18.595 19.000 -0.060 0.000 0.789 35 A HN 0.693 nan 8.150 nan 0.000 0.465 36 E N -0.670 119.486 120.200 -0.073 0.000 2.474 36 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 36 E C -0.692 175.883 176.600 -0.042 0.000 1.039 36 E CA -0.549 55.818 56.400 -0.055 0.000 0.881 36 E CB 0.136 29.798 29.700 -0.063 0.000 0.970 36 E HN 0.294 nan 8.360 nan 0.000 0.486 37 L N 2.614 123.813 121.223 -0.040 0.000 2.490 37 L HA 0.070 4.410 4.340 -0.000 0.000 0.274 37 L C -1.933 174.925 176.870 -0.019 0.000 1.201 37 L CA -1.738 53.087 54.840 -0.026 0.000 0.869 37 L CB -0.483 41.564 42.059 -0.020 0.000 1.123 37 L HN -0.082 nan 8.230 nan 0.000 0.484 38 P HA 0.045 nan 4.420 nan 0.000 0.261 38 P C -2.421 174.875 177.300 -0.006 0.000 1.173 38 P CA -0.751 62.343 63.100 -0.010 0.000 0.760 38 P CB -0.394 31.301 31.700 -0.008 0.000 0.783 39 P HA -0.060 nan 4.420 nan 0.000 0.260 39 P C 0.219 177.520 177.300 0.001 0.000 1.185 39 P CA 0.657 63.755 63.100 -0.003 0.000 0.763 39 P CB -0.057 31.640 31.700 -0.004 0.000 0.776 40 E N 0.187 120.388 120.200 0.002 0.000 3.065 40 E HA -0.271 4.079 4.350 -0.000 0.000 0.277 40 E C 0.591 177.198 176.600 0.012 0.000 1.008 40 E CA 0.133 56.536 56.400 0.006 0.000 0.864 40 E CB -1.503 28.200 29.700 0.005 0.000 1.439 40 E HN 0.525 nan 8.360 nan 0.000 0.445 41 I N 1.611 122.189 120.570 0.014 0.000 2.993 41 I HA -0.116 4.054 4.170 -0.000 0.000 0.301 41 I C 0.977 177.115 176.117 0.035 0.000 1.229 41 I CA 0.578 61.893 61.300 0.025 0.000 1.435 41 I CB 0.385 38.397 38.000 0.020 0.000 1.328 41 I HN 0.096 nan 8.210 nan 0.000 0.584 42 E N 7.338 127.571 120.200 0.054 0.000 2.299 42 E HA 0.067 4.417 4.350 -0.000 0.000 0.272 42 E C -0.930 175.719 176.600 0.081 0.000 1.043 42 E CA -0.353 56.083 56.400 0.058 0.000 0.895 42 E CB 0.628 30.365 29.700 0.062 0.000 1.011 42 E HN 0.550 nan 8.360 nan 0.000 0.432 43 Q N 4.058 123.891 119.800 0.055 0.000 2.243 43 Q HA 0.332 4.672 4.340 -0.000 0.000 0.252 43 Q C -0.496 175.534 176.000 0.050 0.000 0.909 43 Q CA -0.425 55.414 55.803 0.060 0.000 0.922 43 Q CB 1.551 30.310 28.738 0.035 0.000 1.215 43 Q HN 0.337 nan 8.270 nan 0.000 0.427 44 R N 1.488 122.030 120.500 0.070 0.000 2.409 44 R HA 0.274 4.614 4.340 -0.000 0.000 0.313 44 R C -0.580 175.742 176.300 0.037 0.000 0.953 44 R CA -0.458 55.663 56.100 0.035 0.000 0.849 44 R CB 1.827 32.139 30.300 0.021 0.000 1.171 44 R HN 0.513 nan 8.270 nan 0.000 0.458 45 S N 2.598 118.307 115.700 0.015 0.000 2.564 45 S HA 0.138 4.608 4.470 -0.000 0.000 0.278 45 S C 1.342 175.947 174.600 0.008 0.000 1.333 45 S CA -0.463 57.744 58.200 0.012 0.000 1.048 45 S CB 0.531 63.732 63.200 0.002 0.000 0.900 45 S HN 0.618 nan 8.310 nan 0.000 0.505 46 L N 3.818 125.045 121.223 0.006 0.000 2.509 46 L HA 0.174 4.514 4.340 -0.000 0.000 0.222 46 L C 1.030 177.888 176.870 -0.021 0.000 1.123 46 L CA 0.064 54.901 54.840 -0.006 0.000 0.856 46 L CB -0.494 41.560 42.059 -0.010 0.000 0.985 46 L HN 0.761 nan 8.230 nan 0.000 0.456 47 N N 0.837 119.527 118.700 -0.017 0.000 2.735 47 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 47 N C 1.036 176.526 175.510 -0.034 0.000 1.083 47 N CA 0.847 53.884 53.050 -0.022 0.000 0.703 47 N CB -0.938 37.538 38.487 -0.018 0.000 1.005 47 N HN 0.616 nan 8.380 nan 0.000 0.550 48 G N -1.959 106.816 108.800 -0.041 0.000 2.184 48 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 48 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 48 G C 0.375 175.219 174.900 -0.094 0.000 0.975 48 G CA 1.080 46.144 45.100 -0.060 0.000 0.642 48 G HN 1.075 nan 8.290 nan 0.000 0.536 49 A N -0.532 122.229 122.820 -0.097 0.000 2.366 49 A HA 0.684 5.004 4.320 -0.000 0.000 0.249 49 A C 0.513 177.966 177.584 -0.218 0.000 1.084 49 A CA 0.134 52.074 52.037 -0.161 0.000 0.794 49 A CB 0.338 19.263 19.000 -0.126 0.000 1.034 49 A HN 0.811 nan 8.150 nan 0.000 0.491 50 I N 0.787 121.108 120.570 -0.415 0.000 2.371 50 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 50 I C -0.180 175.705 176.117 -0.387 0.000 1.028 50 I CA -0.088 60.954 61.300 -0.430 0.000 1.345 50 I CB 1.138 38.703 38.000 -0.726 0.000 1.407 50 I HN 0.537 nan 8.210 nan 0.000 0.501 51 L N 6.782 127.944 121.223 -0.102 0.000 2.295 51 L HA 0.633 4.973 4.340 -0.000 0.000 0.285 51 L C -0.157 176.776 176.870 0.105 0.000 1.035 51 L CA 0.508 55.340 54.840 -0.014 0.000 0.806 51 L CB 1.483 43.553 42.059 0.019 0.000 1.214 51 L HN 0.630 nan 8.230 nan 0.000 0.426 52 S N 4.880 120.661 115.700 0.135 0.000 2.595 52 S HA 0.771 5.241 4.470 -0.000 0.000 0.281 52 S C -2.820 171.854 174.600 0.123 0.000 1.117 52 S CA -1.521 56.827 58.200 0.247 0.000 0.873 52 S CB 1.833 65.287 63.200 0.423 0.000 1.108 52 S HN 0.460 nan 8.310 nan 0.000 0.477 53 P HA 0.163 nan 4.420 nan 0.000 0.266 53 P C -0.049 177.267 177.300 0.027 0.000 1.193 53 P CA 0.144 63.283 63.100 0.066 0.000 0.770 53 P CB 0.088 31.835 31.700 0.079 0.000 0.836 54 G N 2.148 110.930 108.800 -0.030 0.000 2.491 54 G HA2 0.207 4.167 3.960 -0.000 0.000 0.238 54 G HA3 0.207 4.167 3.960 -0.000 0.000 0.238 54 G C -0.550 174.363 174.900 0.021 0.000 1.277 54 G CA -0.334 44.692 45.100 -0.124 0.000 0.851 54 G HN 0.228 nan 8.290 nan 0.000 0.573 55 F N 0.157 120.150 119.950 0.073 0.000 2.459 55 F HA 0.399 4.926 4.527 -0.000 0.000 0.346 55 F C 0.925 176.759 175.800 0.058 0.000 1.128 55 F CA -0.925 57.109 58.000 0.056 0.000 1.268 55 F CB 0.678 39.701 39.000 0.039 0.000 1.161 55 F HN 0.139 nan 8.300 nan 0.000 0.583 56 I N 2.232 122.955 120.570 0.254 0.000 2.410 56 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 56 I C -0.906 175.297 176.117 0.143 0.000 1.009 56 I CA -0.629 60.769 61.300 0.162 0.000 1.111 56 I CB 1.644 39.711 38.000 0.111 0.000 1.262 56 I HN 0.376 nan 8.210 nan 0.000 0.443 57 D N 6.043 126.532 120.400 0.148 0.000 2.454 57 D HA 0.209 4.849 4.640 -0.000 0.000 0.225 57 D C 0.682 177.057 176.300 0.126 0.000 1.081 57 D CA -0.415 53.663 54.000 0.131 0.000 0.864 57 D CB 1.766 42.639 40.800 0.121 0.000 1.040 57 D HN 0.360 nan 8.370 nan 0.000 0.517 58 V N 1.718 121.687 119.914 0.092 0.000 3.646 58 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 58 V C 0.336 176.500 176.094 0.117 0.000 1.274 58 V CA 0.117 62.433 62.300 0.027 0.000 1.164 58 V CB -0.761 30.988 31.823 -0.123 0.000 0.926 58 V HN 0.514 nan 8.190 nan 0.000 0.442 59 Q N 0.773 120.684 119.800 0.185 0.000 2.374 59 Q HA 0.617 4.957 4.340 -0.000 0.000 0.250 59 Q C -2.078 174.020 176.000 0.164 0.000 0.918 59 Q CA -0.549 55.406 55.803 0.253 0.000 0.778 59 Q CB 2.002 30.914 28.738 0.290 0.000 1.328 59 Q HN 0.451 nan 8.270 nan 0.000 0.445 60 L N 4.149 125.454 121.223 0.137 0.000 2.562 60 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 60 L C -0.836 176.056 176.870 0.038 0.000 0.949 60 L CA -0.038 54.837 54.840 0.059 0.000 0.879 60 L CB 1.790 43.872 42.059 0.038 0.000 1.278 60 L HN 0.664 nan 8.230 nan 0.000 0.404 61 N N 2.919 121.605 118.700 -0.023 0.000 2.409 61 N HA 0.350 5.090 4.740 -0.000 0.000 0.174 61 N C 0.423 175.871 175.510 -0.102 0.000 1.037 61 N CA 0.837 53.861 53.050 -0.042 0.000 0.898 61 N CB 1.105 39.479 38.487 -0.189 0.000 1.010 61 N HN 0.697 nan 8.380 nan 0.000 0.445 62 G N 0.034 108.727 108.800 -0.179 0.000 2.411 62 G HA2 0.462 4.422 3.960 -0.000 0.000 0.295 62 G HA3 0.462 4.422 3.960 -0.000 0.000 0.295 62 G C -1.410 173.329 174.900 -0.267 0.000 1.542 62 G CA -0.434 44.532 45.100 -0.222 0.000 0.814 62 G HN 0.317 nan 8.290 nan 0.000 0.557 63 C N -1.854 117.287 119.300 -0.265 0.000 3.176 63 C HA 0.825 5.285 4.460 -0.000 0.000 0.343 63 C C 1.191 176.045 174.990 -0.226 0.000 1.332 63 C CA 0.079 58.938 59.018 -0.264 0.000 1.200 63 C CB 1.190 28.782 27.740 -0.246 0.000 1.440 63 C HN 2.968 nan 8.230 nan 0.000 0.458 64 G N 0.097 108.776 108.800 -0.203 0.000 2.225 64 G HA2 0.323 4.283 3.960 -0.000 0.000 0.267 64 G HA3 0.323 4.283 3.960 -0.000 0.000 0.267 64 G C 1.699 176.510 174.900 -0.149 0.000 1.024 64 G CA 1.581 46.589 45.100 -0.155 0.000 0.784 64 G HN 3.370 nan 8.290 nan 0.000 0.507 65 G N -3.217 105.463 108.800 -0.200 0.000 2.179 65 G HA2 0.101 4.061 3.960 -0.000 0.000 0.260 65 G HA3 0.101 4.061 3.960 -0.000 0.000 0.260 65 G C 0.886 175.686 174.900 -0.166 0.000 0.977 65 G CA 1.410 46.400 45.100 -0.184 0.000 0.641 65 G HN 2.375 nan 8.290 nan 0.000 0.533 66 V N -3.742 116.072 119.914 -0.167 0.000 3.074 66 V HA 0.946 5.066 4.120 -0.000 0.000 0.314 66 V C -0.535 175.478 176.094 -0.134 0.000 1.117 66 V CA -1.120 61.112 62.300 -0.114 0.000 1.014 66 V CB 2.088 33.879 31.823 -0.055 0.000 1.057 66 V HN 0.324 nan 8.190 nan 0.000 0.438 67 Q N 1.354 121.114 119.800 -0.067 0.000 2.359 67 Q HA 0.441 4.780 4.340 -0.000 0.000 0.274 67 Q C -1.609 174.436 176.000 0.076 0.000 1.074 67 Q CA -0.410 55.371 55.803 -0.037 0.000 0.810 67 Q CB 3.079 31.783 28.738 -0.056 0.000 1.342 67 Q HN 0.894 nan 8.270 nan 0.000 0.427 68 F N 3.277 123.203 119.950 -0.041 0.000 2.669 68 F HA 0.278 4.805 4.527 -0.000 0.000 0.353 68 F C -0.629 175.188 175.800 0.029 0.000 1.192 68 F CA 0.158 58.156 58.000 -0.004 0.000 1.317 68 F CB -0.136 38.865 39.000 0.001 0.000 1.652 68 F HN 0.361 nan 8.300 nan 0.000 0.608 69 N N 0.990 119.658 118.700 -0.053 0.000 3.185 69 N HA 0.137 4.877 4.740 -0.000 0.000 0.238 69 N C -0.348 175.161 175.510 -0.002 0.000 1.451 69 N CA -0.147 52.909 53.050 0.011 0.000 0.888 69 N CB 1.709 40.326 38.487 0.218 0.000 1.413 69 N HN 0.199 nan 8.380 nan 0.000 0.511 70 D N -0.988 119.416 120.400 0.007 0.000 3.031 70 D HA -0.179 4.461 4.640 -0.000 0.000 0.180 70 D C 0.278 176.561 176.300 -0.028 0.000 1.571 70 D CA 2.351 56.355 54.000 0.007 0.000 2.057 70 D CB -0.706 40.135 40.800 0.068 0.000 1.356 70 D HN 0.714 nan 8.370 nan 0.000 0.442 71 T N -2.917 111.609 114.554 -0.046 0.000 2.906 71 T HA 0.760 5.110 4.350 -0.000 0.000 0.295 71 T C 1.088 175.739 174.700 -0.080 0.000 1.075 71 T CA 0.119 62.189 62.100 -0.051 0.000 1.005 71 T CB 2.266 71.116 68.868 -0.030 0.000 1.136 71 T HN 0.098 nan 8.240 nan 0.000 0.498 72 A N 1.217 123.997 122.820 -0.066 0.000 1.908 72 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 72 A C 2.098 179.646 177.584 -0.060 0.000 1.181 72 A CA 2.211 54.207 52.037 -0.069 0.000 0.627 72 A CB -1.120 17.852 19.000 -0.046 0.000 0.818 72 A HN 1.084 nan 8.150 nan 0.000 0.445 73 E N 0.355 120.531 120.200 -0.040 0.000 2.204 73 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 73 E C 1.630 178.212 176.600 -0.029 0.000 0.989 73 E CA 1.531 57.916 56.400 -0.024 0.000 0.824 73 E CB -0.542 29.152 29.700 -0.010 0.000 0.756 73 E HN 0.422 nan 8.360 nan 0.000 0.477 74 A N 0.802 123.591 122.820 -0.052 0.000 2.021 74 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 74 A C 1.241 178.753 177.584 -0.120 0.000 1.163 74 A CA 0.579 52.585 52.037 -0.052 0.000 0.676 74 A CB -0.006 18.968 19.000 -0.044 0.000 0.818 74 A HN 0.141 nan 8.150 nan 0.000 0.453 75 V N 2.542 122.308 119.914 -0.247 0.000 2.153 75 V HA 0.328 4.448 4.120 -0.000 0.000 0.250 75 V C 0.203 176.181 176.094 -0.193 0.000 1.334 75 V CA 0.494 62.459 62.300 -0.558 0.000 1.249 75 V CB -0.956 30.510 31.823 -0.595 0.000 1.371 75 V HN 0.587 nan 8.190 nan 0.000 0.498 76 S N 2.134 117.866 115.700 0.053 0.000 2.618 76 S HA 0.536 5.006 4.470 -0.000 0.000 0.277 76 S C 0.447 175.206 174.600 0.265 0.000 1.138 76 S CA -0.632 57.659 58.200 0.152 0.000 0.844 76 S CB 1.943 65.197 63.200 0.091 0.000 1.127 76 S HN -0.046 nan 8.310 nan 0.000 0.474 77 V N 1.325 121.368 119.914 0.215 0.000 2.407 77 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 77 V C 2.736 178.954 176.094 0.206 0.000 1.055 77 V CA 2.371 64.819 62.300 0.248 0.000 1.049 77 V CB -1.006 30.966 31.823 0.249 0.000 0.662 77 V HN 1.042 nan 8.190 nan 0.000 0.455 78 E N -0.058 120.232 120.200 0.151 0.000 2.077 78 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 78 E C 2.232 178.889 176.600 0.096 0.000 0.989 78 E CA 1.841 58.307 56.400 0.110 0.000 0.800 78 E CB -0.115 29.632 29.700 0.079 0.000 0.746 78 E HN 0.593 nan 8.360 nan 0.000 0.452 79 T N 1.454 116.079 114.554 0.119 0.000 2.684 79 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 79 T C 1.852 176.600 174.700 0.080 0.000 1.036 79 T CA 1.254 63.425 62.100 0.118 0.000 1.148 79 T CB -0.181 68.817 68.868 0.217 0.000 0.863 79 T HN 0.175 nan 8.240 nan 0.000 0.436 80 L N 0.515 121.772 121.223 0.057 0.000 2.083 80 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 80 L C 2.653 179.533 176.870 0.017 0.000 1.083 80 L CA 1.399 56.175 54.840 -0.107 0.000 0.752 80 L CB -0.566 41.182 42.059 -0.518 0.000 0.899 80 L HN 0.353 nan 8.230 nan 0.000 0.433 81 E N 0.356 120.607 120.200 0.085 0.000 2.072 81 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 81 E C 2.306 178.916 176.600 0.017 0.000 0.985 81 E CA 1.025 57.457 56.400 0.053 0.000 0.801 81 E CB -0.047 29.667 29.700 0.023 0.000 0.750 81 E HN 0.451 nan 8.360 nan 0.000 0.452 82 I N 0.682 121.257 120.570 0.008 0.000 2.226 82 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 82 I C 2.460 178.534 176.117 -0.070 0.000 1.100 82 I CA 1.187 62.473 61.300 -0.023 0.000 1.374 82 I CB -0.165 37.823 38.000 -0.020 0.000 1.057 82 I HN 0.170 nan 8.210 nan 0.000 0.413 83 M N -0.402 119.135 119.600 -0.104 0.000 2.132 83 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 83 M C 2.389 178.517 176.300 -0.286 0.000 1.065 83 M CA 1.573 56.725 55.300 -0.246 0.000 1.122 83 M CB -0.338 32.047 32.600 -0.358 0.000 1.365 83 M HN 0.151 nan 8.290 nan 0.000 0.411 84 Q N 1.087 120.823 119.800 -0.107 0.000 2.077 84 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 84 Q C 1.834 177.822 176.000 -0.020 0.000 0.989 84 Q CA 1.815 57.634 55.803 0.027 0.000 0.853 84 Q CB -0.085 28.754 28.738 0.169 0.000 0.907 84 Q HN 0.187 nan 8.270 nan 0.000 0.418 85 K N -0.289 120.096 120.400 -0.024 0.000 2.097 85 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 85 K C 1.976 178.552 176.600 -0.041 0.000 1.050 85 K CA 1.132 57.408 56.287 -0.020 0.000 0.938 85 K CB -0.495 31.998 32.500 -0.012 0.000 0.718 85 K HN 0.330 nan 8.250 nan 0.000 0.442 86 A N 2.025 124.801 122.820 -0.074 0.000 1.898 86 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 86 A C 1.947 179.482 177.584 -0.083 0.000 1.181 86 A CA 1.500 53.486 52.037 -0.085 0.000 0.620 86 A CB -0.440 18.489 19.000 -0.119 0.000 0.819 86 A HN 0.249 nan 8.150 nan 0.000 0.442 87 N N 0.181 118.811 118.700 -0.117 0.000 2.104 87 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 87 N C 1.594 177.091 175.510 -0.022 0.000 1.024 87 N CA 1.677 54.673 53.050 -0.090 0.000 0.853 87 N CB -0.492 37.912 38.487 -0.138 0.000 1.008 87 N HN 0.667 nan 8.380 nan 0.000 0.424 88 E N 0.669 120.859 120.200 -0.016 0.000 2.130 88 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 88 E C 1.555 178.155 176.600 0.001 0.000 0.998 88 E CA 1.146 57.545 56.400 -0.002 0.000 0.806 88 E CB -0.061 29.642 29.700 0.005 0.000 0.738 88 E HN 0.384 nan 8.360 nan 0.000 0.459 89 K N 0.230 120.630 120.400 -0.000 0.000 2.442 89 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 89 K C 1.369 177.988 176.600 0.031 0.000 1.042 89 K CA 1.134 57.428 56.287 0.011 0.000 0.958 89 K CB 0.205 32.705 32.500 0.001 0.000 0.766 89 K HN 0.070 nan 8.250 nan 0.000 0.474 90 S N -1.429 114.295 115.700 0.040 0.000 2.741 90 S HA 0.308 4.778 4.470 -0.000 0.000 0.247 90 S C 0.940 175.634 174.600 0.156 0.000 1.050 90 S CA -0.111 58.141 58.200 0.088 0.000 1.025 90 S CB 0.884 64.124 63.200 0.067 0.000 0.897 90 S HN 0.340 nan 8.310 nan 0.000 0.508 91 G N 0.498 109.326 108.800 0.047 0.000 2.176 91 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 91 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 91 G C 0.283 175.062 174.900 -0.202 0.000 0.979 91 G CA -0.124 44.881 45.100 -0.159 0.000 0.641 91 G HN 1.005 nan 8.290 nan 0.000 0.530 92 C N 2.777 122.109 119.300 0.054 0.000 2.281 92 C HA 0.692 5.152 4.460 -0.000 0.000 0.336 92 C C 2.029 177.059 174.990 0.066 0.000 1.217 92 C CA 0.833 59.923 59.018 0.119 0.000 1.730 92 C CB -0.422 27.410 27.740 0.154 0.000 2.338 92 C HN 0.734 nan 8.230 nan 0.000 0.521 93 T N 1.798 116.390 114.554 0.063 0.000 3.060 93 T HA 0.238 4.588 4.350 -0.000 0.000 0.249 93 T C 0.142 174.916 174.700 0.123 0.000 1.079 93 T CA 0.102 62.243 62.100 0.070 0.000 1.013 93 T CB -0.312 68.575 68.868 0.033 0.000 0.975 93 T HN 0.734 nan 8.240 nan 0.000 0.518 94 N N 0.765 119.558 118.700 0.154 0.000 2.264 94 N HA 0.601 5.341 4.740 -0.000 0.000 0.288 94 N C -1.662 173.985 175.510 0.229 0.000 1.094 94 N CA -1.029 52.114 53.050 0.154 0.000 0.817 94 N CB 2.058 40.592 38.487 0.078 0.000 1.604 94 N HN 0.493 nan 8.380 nan 0.000 0.473 95 Y N -1.143 119.148 120.300 -0.016 0.000 2.670 95 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 95 Y C -2.024 173.835 175.900 -0.068 0.000 1.185 95 Y CA -1.335 56.743 58.100 -0.036 0.000 1.053 95 Y CB 1.287 39.718 38.460 -0.048 0.000 1.298 95 Y HN 0.244 nan 8.280 nan 0.000 0.459 96 L N 3.933 125.129 121.223 -0.045 0.000 2.277 96 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 96 L C -2.542 174.321 176.870 -0.012 0.000 1.028 96 L CA -2.092 52.670 54.840 -0.129 0.000 0.835 96 L CB 1.456 43.501 42.059 -0.023 0.000 1.215 96 L HN 0.392 nan 8.230 nan 0.000 0.425 97 P HA 0.006 nan 4.420 nan 0.000 0.264 97 P C -0.444 176.856 177.300 -0.001 0.000 1.193 97 P CA 0.132 63.164 63.100 -0.113 0.000 0.763 97 P CB 0.594 31.898 31.700 -0.660 0.000 0.810 98 T N 4.657 119.262 114.554 0.084 0.000 2.788 98 T HA 0.342 4.692 4.350 -0.000 0.000 0.296 98 T C -0.191 174.582 174.700 0.120 0.000 1.009 98 T CA -0.317 61.791 62.100 0.012 0.000 0.949 98 T CB 0.259 69.084 68.868 -0.072 0.000 0.946 98 T HN 0.182 nan 8.240 nan 0.000 0.453 99 L N 5.694 126.996 121.223 0.132 0.000 2.276 99 L HA 0.652 4.992 4.340 -0.000 0.000 0.286 99 L C -0.681 176.213 176.870 0.041 0.000 1.024 99 L CA -0.721 54.209 54.840 0.149 0.000 0.826 99 L CB 0.517 42.683 42.059 0.179 0.000 1.211 99 L HN 0.693 nan 8.230 nan 0.000 0.422 100 I N 5.218 125.814 120.570 0.042 0.000 2.330 100 I HA 0.642 4.812 4.170 -0.000 0.000 0.289 100 I C -0.666 175.408 176.117 -0.072 0.000 1.001 100 I CA 0.377 61.654 61.300 -0.038 0.000 1.193 100 I CB 1.038 39.003 38.000 -0.058 0.000 1.345 100 I HN 0.761 nan 8.210 nan 0.000 0.461 101 T N 2.967 117.463 114.554 -0.096 0.000 2.827 101 T HA 0.283 4.633 4.350 -0.000 0.000 0.328 101 T C 0.104 174.726 174.700 -0.129 0.000 1.598 101 T CA 0.102 62.140 62.100 -0.104 0.000 1.043 101 T CB 1.352 70.170 68.868 -0.083 0.000 1.447 101 T HN 0.633 nan 8.240 nan 0.000 0.491 102 T N -0.862 113.613 114.554 -0.131 0.000 3.091 102 T HA 0.388 4.738 4.350 -0.000 0.000 0.277 102 T C 0.629 175.244 174.700 -0.141 0.000 0.996 102 T CA 0.065 62.074 62.100 -0.153 0.000 0.897 102 T CB 0.216 69.000 68.868 -0.140 0.000 1.109 102 T HN 0.546 nan 8.240 nan 0.000 0.534 103 S N 0.746 116.373 115.700 -0.122 0.000 2.475 103 S HA 0.285 4.755 4.470 -0.000 0.000 0.281 103 S C 0.564 175.086 174.600 -0.129 0.000 1.198 103 S CA -0.544 57.588 58.200 -0.113 0.000 1.063 103 S CB 0.803 63.947 63.200 -0.094 0.000 0.972 103 S HN 0.145 nan 8.310 nan 0.000 0.486 104 D N 2.979 123.294 120.400 -0.141 0.000 2.117 104 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 104 D C 2.000 178.192 176.300 -0.180 0.000 0.982 104 D CA 1.371 55.260 54.000 -0.186 0.000 0.828 104 D CB 0.010 40.697 40.800 -0.188 0.000 0.967 104 D HN 0.942 nan 8.370 nan 0.000 0.464 105 E N 0.468 120.590 120.200 -0.131 0.000 2.152 105 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 105 E C 2.108 178.655 176.600 -0.089 0.000 0.983 105 E CA 0.450 56.786 56.400 -0.107 0.000 0.818 105 E CB -0.381 29.270 29.700 -0.080 0.000 0.758 105 E HN 0.131 nan 8.360 nan 0.000 0.467 106 L N 1.264 122.433 121.223 -0.090 0.000 2.056 106 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 106 L C 2.715 179.544 176.870 -0.067 0.000 1.078 106 L CA 1.790 56.578 54.840 -0.087 0.000 0.749 106 L CB -0.545 41.457 42.059 -0.096 0.000 0.901 106 L HN 0.263 nan 8.230 nan 0.000 0.433 107 M N -1.195 118.366 119.600 -0.066 0.000 2.159 107 M HA -0.263 4.217 4.480 -0.000 0.000 0.263 107 M C 2.014 178.355 176.300 0.068 0.000 1.063 107 M CA 1.739 57.035 55.300 -0.007 0.000 1.110 107 M CB -0.086 32.488 32.600 -0.043 0.000 1.374 107 M HN 0.126 nan 8.290 nan 0.000 0.411 108 K N -0.227 120.159 120.400 -0.024 0.000 2.103 108 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 108 K C 2.082 178.744 176.600 0.104 0.000 1.052 108 K CA 1.437 57.766 56.287 0.071 0.000 0.945 108 K CB -0.249 32.180 32.500 -0.118 0.000 0.722 108 K HN 0.517 nan 8.250 nan 0.000 0.443 109 Q N 0.500 120.319 119.800 0.030 0.000 2.124 109 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 109 Q C 2.059 178.094 176.000 0.059 0.000 0.977 109 Q CA 1.739 57.558 55.803 0.027 0.000 0.850 109 Q CB -0.158 28.564 28.738 -0.027 0.000 0.901 109 Q HN 0.410 nan 8.270 nan 0.000 0.429 110 G N -0.219 108.616 108.800 0.059 0.000 2.402 110 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 110 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 110 G C 1.404 176.433 174.900 0.215 0.000 1.162 110 G CA 0.864 46.050 45.100 0.143 0.000 0.777 110 G HN 0.288 nan 8.290 nan 0.000 0.539 111 V N 0.734 120.761 119.914 0.188 0.000 2.343 111 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 111 V C 2.788 178.962 176.094 0.133 0.000 1.051 111 V CA 2.193 64.588 62.300 0.159 0.000 1.036 111 V CB -0.440 31.496 31.823 0.189 0.000 0.654 111 V HN 0.438 nan 8.190 nan 0.000 0.451 112 R N -0.209 120.374 120.500 0.139 0.000 2.081 112 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 112 R C 2.189 178.562 176.300 0.122 0.000 1.131 112 R CA 1.682 57.850 56.100 0.113 0.000 0.960 112 R CB -0.330 30.030 30.300 0.099 0.000 0.856 112 R HN 0.361 nan 8.270 nan 0.000 0.436 113 V N 1.122 121.125 119.914 0.149 0.000 2.358 113 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 113 V C 2.373 178.587 176.094 0.199 0.000 1.047 113 V CA 1.863 64.275 62.300 0.187 0.000 1.035 113 V CB -0.359 31.609 31.823 0.242 0.000 0.658 113 V HN 0.410 nan 8.190 nan 0.000 0.452 114 M N 0.111 119.815 119.600 0.174 0.000 2.117 114 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 114 M C 2.213 178.592 176.300 0.132 0.000 1.065 114 M CA 1.949 57.308 55.300 0.099 0.000 1.114 114 M CB -0.523 32.102 32.600 0.041 0.000 1.361 114 M HN 0.174 nan 8.290 nan 0.000 0.408 115 R N -0.213 120.351 120.500 0.107 0.000 2.073 115 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 115 R C 1.958 178.318 176.300 0.100 0.000 1.134 115 R CA 2.142 58.292 56.100 0.084 0.000 0.952 115 R CB -0.315 30.019 30.300 0.058 0.000 0.850 115 R HN 0.526 nan 8.270 nan 0.000 0.433 116 E N -0.734 119.538 120.200 0.119 0.000 2.077 116 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 116 E C 1.728 178.417 176.600 0.149 0.000 0.989 116 E CA 1.597 58.065 56.400 0.113 0.000 0.800 116 E CB -0.265 29.507 29.700 0.120 0.000 0.746 116 E HN 0.441 nan 8.360 nan 0.000 0.452 117 Y N 1.191 121.542 120.300 0.084 0.000 2.163 117 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 117 Y C 1.951 177.924 175.900 0.123 0.000 1.136 117 Y CA 1.309 59.490 58.100 0.136 0.000 1.147 117 Y CB -0.115 38.388 38.460 0.072 0.000 0.987 117 Y HN -0.056 nan 8.280 nan 0.000 0.509 118 L N -0.052 121.304 121.223 0.221 0.000 2.131 118 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 118 L C 2.729 179.582 176.870 -0.029 0.000 1.092 118 L CA 1.098 55.996 54.840 0.098 0.000 0.759 118 L CB -0.797 41.325 42.059 0.105 0.000 0.903 118 L HN 0.408 nan 8.230 nan 0.000 0.435 119 A N -0.402 122.402 122.820 -0.027 0.000 2.019 119 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 119 A C 2.359 179.858 177.584 -0.142 0.000 1.164 119 A CA 1.820 53.820 52.037 -0.062 0.000 0.644 119 A CB -0.277 18.702 19.000 -0.035 0.000 0.805 119 A HN 0.370 nan 8.150 nan 0.000 0.449 120 K N -1.639 118.616 120.400 -0.241 0.000 2.354 120 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 120 K C -0.448 175.702 176.600 -0.749 0.000 1.045 120 K CA 0.179 56.186 56.287 -0.466 0.000 1.026 120 K CB 0.249 32.467 32.500 -0.471 0.000 0.866 120 K HN 0.527 nan 8.250 nan 0.000 0.530 121 H N 1.532 120.387 119.070 -0.357 0.000 2.651 121 H HA 0.249 4.805 4.556 0.000 0.000 0.252 121 H C -2.673 172.518 175.328 -0.229 0.000 1.365 121 H CA -1.861 53.948 56.048 -0.398 0.000 1.539 121 H CB 1.480 30.694 29.762 -0.913 0.000 1.621 121 H HN 0.204 nan 8.280 nan 0.000 0.526 122 P HA 0.066 nan 4.420 nan 0.000 0.281 122 P C 0.084 177.398 177.300 0.024 0.000 1.249 122 P CA -0.349 62.744 63.100 -0.011 0.000 0.810 122 P CB 1.199 32.882 31.700 -0.028 0.000 1.008 123 N N 0.019 118.736 118.700 0.028 0.000 2.727 123 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 123 N C 0.344 175.888 175.510 0.057 0.000 1.048 123 N CA 0.964 54.033 53.050 0.032 0.000 0.714 123 N CB -1.294 37.206 38.487 0.022 0.000 0.959 123 N HN 0.622 nan 8.380 nan 0.000 0.544 124 Q N -0.246 119.607 119.800 0.088 0.000 2.784 124 Q HA 0.587 4.927 4.340 -0.000 0.000 0.207 124 Q C 0.032 176.062 176.000 0.051 0.000 1.021 124 Q CA -0.083 55.799 55.803 0.131 0.000 0.417 124 Q CB 0.122 28.983 28.738 0.204 0.000 4.567 124 Q HN 0.283 nan 8.270 nan 0.000 0.306 125 A N 1.400 124.220 122.820 0.000 0.000 2.491 125 A HA 0.197 4.517 4.320 -0.000 0.000 0.261 125 A C 0.570 177.985 177.584 -0.282 0.000 1.101 125 A CA 0.192 51.859 52.037 -0.617 0.000 0.772 125 A CB -0.239 18.047 19.000 -1.189 0.000 1.043 125 A HN 0.534 nan 8.150 nan 0.000 0.501 126 L N 2.550 123.595 121.223 -0.297 0.000 2.249 126 L HA 0.329 4.669 4.340 -0.000 0.000 0.207 126 L C 1.296 178.092 176.870 -0.124 0.000 1.090 126 L CA 0.887 55.645 54.840 -0.137 0.000 0.802 126 L CB -0.210 41.783 42.059 -0.111 0.000 0.947 126 L HN 0.879 nan 8.230 nan 0.000 0.453 127 G N -0.837 107.850 108.800 -0.188 0.000 2.338 127 G HA2 0.297 4.257 3.960 -0.000 0.000 0.295 127 G HA3 0.297 4.257 3.960 -0.000 0.000 0.295 127 G C -1.706 173.105 174.900 -0.149 0.000 1.461 127 G CA -0.853 44.167 45.100 -0.134 0.000 0.817 127 G HN -0.160 nan 8.290 nan 0.000 0.556 128 L N 0.814 121.990 121.223 -0.079 0.000 2.371 128 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 128 L C 0.416 177.321 176.870 0.060 0.000 1.124 128 L CA -0.692 54.134 54.840 -0.024 0.000 0.816 128 L CB 1.197 43.283 42.059 0.044 0.000 1.129 128 L HN 0.742 nan 8.230 nan 0.000 0.448 129 H N 4.305 123.356 119.070 -0.032 0.000 2.623 129 H HA 0.298 4.854 4.556 -0.000 0.000 0.299 129 H C -1.107 174.252 175.328 0.052 0.000 1.052 129 H CA -1.181 54.865 56.048 -0.005 0.000 1.231 129 H CB 1.299 31.051 29.762 -0.018 0.000 1.389 129 H HN 0.311 nan 8.280 nan 0.000 0.469 130 L N 5.041 126.431 121.223 0.278 0.000 2.276 130 L HA 0.238 4.578 4.340 -0.000 0.000 0.286 130 L C -0.228 176.733 176.870 0.151 0.000 1.061 130 L CA -0.089 54.839 54.840 0.148 0.000 0.807 130 L CB 1.262 43.401 42.059 0.134 0.000 1.177 130 L HN 0.764 nan 8.230 nan 0.000 0.429 131 E N 3.922 124.125 120.200 0.006 0.000 2.489 131 E HA 0.619 4.969 4.350 -0.000 0.000 0.232 131 E C -0.672 175.909 176.600 -0.031 0.000 0.990 131 E CA -0.265 56.143 56.400 0.013 0.000 0.768 131 E CB 0.336 29.988 29.700 -0.079 0.000 1.270 131 E HN 0.927 nan 8.360 nan 0.000 0.423 132 G N 3.334 112.128 108.800 -0.011 0.000 2.352 132 G HA2 0.020 3.980 3.960 -0.000 0.000 0.305 132 G HA3 0.020 3.980 3.960 -0.000 0.000 0.305 132 G C -2.868 171.898 174.900 -0.225 0.000 1.537 132 G CA -0.814 44.220 45.100 -0.110 0.000 0.959 132 G HN 0.218 nan 8.290 nan 0.000 0.668 133 P HA 0.206 nan 4.420 nan 0.000 0.261 133 P C -0.026 177.102 177.300 -0.286 0.000 1.268 133 P CA 0.173 63.033 63.100 -0.400 0.000 0.833 133 P CB 0.283 31.671 31.700 -0.520 0.000 1.231 134 W N 1.778 123.082 121.300 0.008 0.000 1.611 134 W HA 0.345 5.005 4.660 -0.000 0.000 0.395 134 W C -0.136 176.387 176.519 0.005 0.000 0.698 134 W CA -0.169 57.178 57.345 0.003 0.000 1.845 134 W CB -0.438 29.028 29.460 0.009 0.000 1.818 134 W HN -0.101 nan 8.180 nan 0.000 0.270 135 L N 1.785 123.087 121.223 0.132 0.000 2.330 135 L HA 0.398 4.738 4.340 -0.000 0.000 0.271 135 L C 0.586 177.505 176.870 0.081 0.000 1.013 135 L CA -0.784 54.114 54.840 0.097 0.000 0.816 135 L CB 1.370 43.422 42.059 -0.013 0.000 1.287 135 L HN -0.087 nan 8.230 nan 0.000 0.435 136 N N 2.702 121.459 118.700 0.096 0.000 2.817 136 N HA 0.205 4.945 4.740 -0.000 0.000 0.234 136 N C -0.902 174.650 175.510 0.070 0.000 1.066 136 N CA -0.247 52.842 53.050 0.065 0.000 0.926 136 N CB 0.550 39.067 38.487 0.050 0.000 1.176 136 N HN 0.516 nan 8.380 nan 0.000 0.506 137 L N 5.322 126.571 121.223 0.044 0.000 2.462 137 L HA 0.029 4.369 4.340 -0.000 0.000 0.283 137 L C 0.997 177.894 176.870 0.046 0.000 1.166 137 L CA 0.202 55.066 54.840 0.041 0.000 0.964 137 L CB -0.163 41.887 42.059 -0.014 0.000 1.294 137 L HN 0.376 nan 8.230 nan 0.000 0.449 138 V N 1.155 121.120 119.914 0.084 0.000 0.465 138 V HA -0.484 3.636 4.120 -0.000 0.000 0.092 138 V C 1.591 177.700 176.094 0.025 0.000 2.474 138 V CA 2.416 64.750 62.300 0.056 0.000 3.680 138 V CB -1.594 30.253 31.823 0.040 0.000 0.959 138 V HN 0.908 nan 8.190 nan 0.000 1.006 139 K N 2.138 122.550 120.400 0.019 0.000 3.063 139 K HA 0.472 4.792 4.320 -0.000 0.000 0.353 139 K C 0.213 176.815 176.600 0.003 0.000 1.008 139 K CA -0.040 56.251 56.287 0.007 0.000 1.228 139 K CB 0.278 32.782 32.500 0.006 0.000 1.165 139 K HN 0.556 nan 8.250 nan 0.000 0.495 143 H N -0.028 119.014 119.070 -0.047 0.000 2.170 143 H HA 0.261 4.817 4.556 0.000 0.000 0.131 143 H C 0.196 175.291 175.328 -0.388 0.000 1.173 143 H CA 0.981 56.957 56.048 -0.119 0.000 1.147 143 H CB 0.269 29.962 29.762 -0.115 0.000 0.697 143 H HN 0.755 nan 8.280 nan 0.000 0.259 144 N N 1.636 120.205 118.700 -0.219 0.000 2.791 144 N HA -0.078 4.662 4.740 -0.000 0.000 0.250 144 N C -2.159 173.106 175.510 -0.408 0.000 1.082 144 N CA 0.540 53.327 53.050 -0.438 0.000 0.680 144 N CB -1.005 36.970 38.487 -0.852 0.000 0.918 144 N HN 0.247 nan 8.380 nan 0.000 0.555 145 P HA -0.184 nan 4.420 nan 0.000 0.223 145 P C 0.859 178.032 177.300 -0.210 0.000 1.138 145 P CA 1.115 64.025 63.100 -0.316 0.000 0.787 145 P CB -0.035 31.467 31.700 -0.330 0.000 0.752 146 N N -1.186 117.402 118.700 -0.185 0.000 2.575 146 N HA -0.026 4.714 4.740 -0.000 0.000 0.192 146 N C -0.377 175.286 175.510 0.254 0.000 1.200 146 N CA 0.256 53.281 53.050 -0.041 0.000 0.897 146 N CB -0.434 38.024 38.487 -0.047 0.000 0.990 146 N HN -0.026 nan 8.380 nan 0.000 0.449 147 F N -0.084 119.946 119.950 0.133 0.000 2.420 147 F HA 0.354 4.881 4.527 0.000 0.000 0.342 147 F C 0.334 176.217 175.800 0.137 0.000 1.113 147 F CA -1.773 56.291 58.000 0.108 0.000 1.059 147 F CB 0.668 39.712 39.000 0.074 0.000 1.128 147 F HN -0.375 nan 8.300 nan 0.000 0.475 148 V N 4.954 125.016 119.914 0.247 0.000 2.455 148 V HA 0.294 4.414 4.120 -0.000 0.000 0.273 148 V C 0.545 176.733 176.094 0.156 0.000 1.045 148 V CA -0.750 61.651 62.300 0.167 0.000 0.976 148 V CB 0.185 32.062 31.823 0.090 0.000 0.993 148 V HN 0.610 nan 8.190 nan 0.000 0.475 149 R N 3.298 123.912 120.500 0.189 0.000 2.531 149 R HA 0.278 4.618 4.340 -0.000 0.000 0.273 149 R C 1.203 177.573 176.300 0.117 0.000 1.070 149 R CA -0.569 55.609 56.100 0.131 0.000 1.112 149 R CB 1.046 31.438 30.300 0.153 0.000 1.049 149 R HN 0.586 nan 8.270 nan 0.000 0.508 150 K N 1.652 122.100 120.400 0.079 0.000 2.009 150 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 150 K C -0.880 175.773 176.600 0.089 0.000 1.049 150 K CA 1.748 58.078 56.287 0.070 0.000 0.929 150 K CB -0.756 31.771 32.500 0.044 0.000 0.714 150 K HN 0.402 nan 8.250 nan 0.000 0.440 151 P HA -0.183 nan 4.420 nan 0.000 0.216 151 P C 0.625 178.019 177.300 0.157 0.000 1.150 151 P CA 1.586 64.742 63.100 0.094 0.000 0.837 151 P CB -0.114 31.630 31.700 0.072 0.000 0.786 152 D N -0.069 120.472 120.400 0.235 0.000 2.178 152 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 152 D C 1.767 178.253 176.300 0.310 0.000 0.974 152 D CA 1.496 55.730 54.000 0.390 0.000 0.841 152 D CB -1.039 40.076 40.800 0.525 0.000 0.953 152 D HN 0.095 nan 8.370 nan 0.000 0.478 153 A N 0.857 123.792 122.820 0.192 0.000 1.902 153 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 153 A C 2.465 180.140 177.584 0.151 0.000 1.181 153 A CA 2.296 54.420 52.037 0.145 0.000 0.623 153 A CB -1.020 18.037 19.000 0.096 0.000 0.818 153 A HN 0.394 nan 8.150 nan 0.000 0.443 154 A N -0.781 122.121 122.820 0.136 0.000 1.929 154 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 154 A C 2.089 179.771 177.584 0.163 0.000 1.176 154 A CA 1.533 53.642 52.037 0.121 0.000 0.628 154 A CB -0.526 18.521 19.000 0.078 0.000 0.816 154 A HN 0.598 nan 8.150 nan 0.000 0.444 155 L N -0.317 121.012 121.223 0.177 0.000 2.017 155 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 155 L C 2.374 179.440 176.870 0.327 0.000 1.073 155 L CA 2.084 57.048 54.840 0.206 0.000 0.745 155 L CB -0.657 41.467 42.059 0.109 0.000 0.894 155 L HN 0.169 nan 8.230 nan 0.000 0.432 156 V N -0.319 119.820 119.914 0.374 0.000 2.490 156 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 156 V C 2.102 178.322 176.094 0.211 0.000 1.061 156 V CA 2.178 64.677 62.300 0.331 0.000 1.064 156 V CB -0.500 31.463 31.823 0.234 0.000 0.670 156 V HN 0.537 nan 8.190 nan 0.000 0.461 157 D N -0.558 119.954 120.400 0.188 0.000 2.117 157 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 157 D C 1.807 178.199 176.300 0.154 0.000 0.982 157 D CA 1.547 55.631 54.000 0.140 0.000 0.828 157 D CB -0.325 40.548 40.800 0.122 0.000 0.967 157 D HN 0.575 nan 8.370 nan 0.000 0.464 158 F N 1.324 121.314 119.950 0.066 0.000 2.134 158 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 158 F C 2.008 177.841 175.800 0.055 0.000 1.097 158 F CA 1.147 59.177 58.000 0.050 0.000 1.264 158 F CB -0.261 38.761 39.000 0.038 0.000 1.001 158 F HN -0.112 nan 8.300 nan 0.000 0.479 159 L N -0.703 120.560 121.223 0.066 0.000 2.027 159 L HA -0.269 4.071 4.340 -0.000 0.000 0.206 159 L C 2.657 179.475 176.870 -0.086 0.000 1.074 159 L CA 1.382 56.203 54.840 -0.032 0.000 0.745 159 L CB -1.201 40.959 42.059 0.167 0.000 0.898 159 L HN 0.248 nan 8.230 nan 0.000 0.433 160 C N 0.089 119.382 119.300 -0.010 0.000 2.425 160 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 160 C C 2.601 177.552 174.990 -0.064 0.000 1.280 160 C CA 0.707 59.713 59.018 -0.019 0.000 1.744 160 C CB -0.878 26.872 27.740 0.017 0.000 1.989 160 C HN 0.516 nan 8.230 nan 0.000 0.491 161 E N 0.698 120.840 120.200 -0.097 0.000 2.204 161 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 161 E C 1.117 177.619 176.600 -0.163 0.000 0.989 161 E CA 0.721 57.056 56.400 -0.109 0.000 0.824 161 E CB -0.116 29.526 29.700 -0.096 0.000 0.756 161 E HN 0.651 nan 8.360 nan 0.000 0.477 162 N N -0.065 118.477 118.700 -0.264 0.000 2.273 162 N HA 0.153 4.893 4.740 -0.000 0.000 0.231 162 N C 0.633 176.055 175.510 -0.147 0.000 1.134 162 N CA 0.174 53.074 53.050 -0.250 0.000 0.856 162 N CB 1.043 39.255 38.487 -0.459 0.000 1.068 162 N HN 0.049 nan 8.380 nan 0.000 0.510 163 A N 1.418 124.177 122.820 -0.102 0.000 2.070 163 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 163 A C 1.878 179.431 177.584 -0.051 0.000 1.159 163 A CA 1.395 53.396 52.037 -0.061 0.000 0.656 163 A CB -0.185 18.791 19.000 -0.041 0.000 0.800 163 A HN 0.333 nan 8.150 nan 0.000 0.453 164 D N 0.180 120.549 120.400 -0.052 0.000 2.263 164 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 164 D C 1.382 177.662 176.300 -0.033 0.000 0.971 164 D CA 1.816 55.794 54.000 -0.038 0.000 0.867 164 D CB -0.703 40.078 40.800 -0.033 0.000 0.929 164 D HN 0.677 nan 8.370 nan 0.000 0.492 165 V N -2.562 117.330 119.914 -0.037 0.000 3.477 165 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 165 V C 0.639 176.716 176.094 -0.028 0.000 1.433 165 V CA -0.648 61.637 62.300 -0.025 0.000 1.052 165 V CB -0.424 31.396 31.823 -0.005 0.000 0.895 165 V HN -0.020 nan 8.190 nan 0.000 0.438 166 I N 1.493 122.043 120.570 -0.034 0.000 2.328 166 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 166 I C 1.274 177.371 176.117 -0.034 0.000 1.012 166 I CA -0.103 61.186 61.300 -0.018 0.000 1.195 166 I CB 1.657 39.653 38.000 -0.006 0.000 1.350 166 I HN -0.018 nan 8.210 nan 0.000 0.464 167 T N 4.062 118.587 114.554 -0.050 0.000 2.894 167 T HA 0.007 4.357 4.350 -0.000 0.000 0.258 167 T C 0.694 175.328 174.700 -0.111 0.000 1.043 167 T CA 0.938 62.985 62.100 -0.088 0.000 1.141 167 T CB 0.136 68.933 68.868 -0.119 0.000 0.873 167 T HN 0.467 nan 8.240 nan 0.000 0.449 168 K N 0.790 121.129 120.400 -0.102 0.000 2.498 168 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 168 K C -2.156 174.451 176.600 0.011 0.000 0.933 168 K CA -0.521 55.673 56.287 -0.156 0.000 0.806 168 K CB 2.455 34.685 32.500 -0.450 0.000 1.301 168 K HN -0.142 nan 8.250 nan 0.000 0.432 169 V N 2.674 122.621 119.914 0.054 0.000 2.444 169 V HA 0.301 4.421 4.120 -0.000 0.000 0.294 169 V C -0.475 175.730 176.094 0.185 0.000 1.022 169 V CA -0.671 61.736 62.300 0.178 0.000 0.850 169 V CB 1.819 33.767 31.823 0.207 0.000 0.992 169 V HN 0.830 nan 8.190 nan 0.000 0.426 170 T N 7.268 121.991 114.554 0.282 0.000 2.806 170 T HA 0.712 5.062 4.350 -0.000 0.000 0.290 170 T C -0.457 174.396 174.700 0.254 0.000 0.966 170 T CA -0.136 62.129 62.100 0.275 0.000 1.060 170 T CB 0.698 69.800 68.868 0.390 0.000 0.927 170 T HN 0.541 nan 8.240 nan 0.000 0.485 171 L N 0.734 122.095 121.223 0.230 0.000 2.479 171 L HA 0.974 5.314 4.340 -0.000 0.000 0.255 171 L C -0.625 176.345 176.870 0.167 0.000 1.026 171 L CA -1.667 53.319 54.840 0.243 0.000 0.842 171 L CB 1.063 43.302 42.059 0.300 0.000 1.444 171 L HN 0.519 nan 8.230 nan 0.000 0.409 172 A N 1.022 123.934 122.820 0.155 0.000 2.279 172 A HA 0.757 5.077 4.320 -0.000 0.000 0.306 172 A C -1.814 175.778 177.584 0.012 0.000 1.300 172 A CA -1.300 50.788 52.037 0.084 0.000 0.925 172 A CB 0.027 19.079 19.000 0.087 0.000 1.152 172 A HN 0.736 nan 8.150 nan 0.000 0.544 173 P HA -0.208 nan 4.420 nan 0.000 0.218 173 P C 1.231 178.462 177.300 -0.115 0.000 1.148 173 P CA 1.444 64.490 63.100 -0.090 0.000 0.822 173 P CB 0.223 31.842 31.700 -0.135 0.000 0.784 174 E N -0.907 119.235 120.200 -0.097 0.000 2.418 174 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 174 E C 1.245 177.770 176.600 -0.124 0.000 1.026 174 E CA 0.930 57.265 56.400 -0.107 0.000 0.862 174 E CB -0.632 29.017 29.700 -0.085 0.000 0.799 174 E HN 0.187 nan 8.360 nan 0.000 0.518 175 M N 1.143 120.680 119.600 -0.105 0.000 2.428 175 M HA 0.168 4.648 4.480 -0.000 0.000 0.239 175 M C 0.580 176.752 176.300 -0.215 0.000 1.121 175 M CA -0.106 55.125 55.300 -0.115 0.000 1.019 175 M CB 0.440 33.050 32.600 0.016 0.000 1.485 175 M HN 0.042 nan 8.290 nan 0.000 0.484 176 V N -2.439 117.317 119.914 -0.263 0.000 2.925 176 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 176 V C -2.983 172.936 176.094 -0.292 0.000 1.104 176 V CA -2.444 59.618 62.300 -0.396 0.000 0.954 176 V CB 1.732 33.212 31.823 -0.571 0.000 1.022 176 V HN -0.088 nan 8.190 nan 0.000 0.427 177 P HA 0.351 nan 4.420 nan 0.000 0.271 177 P C 0.780 177.998 177.300 -0.136 0.000 1.218 177 P CA 0.353 63.372 63.100 -0.135 0.000 0.780 177 P CB 1.196 32.862 31.700 -0.057 0.000 0.901 178 A N 2.559 125.330 122.820 -0.082 0.000 1.940 178 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 178 A C 2.065 179.615 177.584 -0.056 0.000 1.176 178 A CA 1.527 53.525 52.037 -0.065 0.000 0.631 178 A CB -1.164 17.814 19.000 -0.036 0.000 0.814 178 A HN 0.626 nan 8.150 nan 0.000 0.446 179 E N 0.197 120.374 120.200 -0.038 0.000 2.160 179 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 179 E C 1.980 178.548 176.600 -0.053 0.000 0.991 179 E CA 1.579 57.962 56.400 -0.028 0.000 0.810 179 E CB -0.179 29.518 29.700 -0.005 0.000 0.742 179 E HN 0.358 nan 8.360 nan 0.000 0.466 180 V N 1.184 121.033 119.914 -0.109 0.000 2.307 180 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 180 V C 2.545 178.557 176.094 -0.136 0.000 1.045 180 V CA 1.435 63.637 62.300 -0.163 0.000 1.024 180 V CB -0.372 31.231 31.823 -0.367 0.000 0.651 180 V HN 0.251 nan 8.190 nan 0.000 0.449 181 I N 0.021 120.508 120.570 -0.137 0.000 2.163 181 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 181 I C 2.558 178.659 176.117 -0.026 0.000 1.085 181 I CA 1.788 63.045 61.300 -0.073 0.000 1.347 181 I CB -0.405 37.559 38.000 -0.061 0.000 1.044 181 I HN 0.268 nan 8.210 nan 0.000 0.408 182 S N 0.172 115.857 115.700 -0.025 0.000 2.368 182 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 182 S C 1.992 176.592 174.600 0.000 0.000 1.030 182 S CA 1.249 59.446 58.200 -0.005 0.000 0.999 182 S CB -0.208 62.991 63.200 -0.003 0.000 0.844 182 S HN 0.337 nan 8.310 nan 0.000 0.459 183 K N 0.965 121.363 120.400 -0.004 0.000 2.026 183 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 183 K C 1.994 178.603 176.600 0.015 0.000 1.048 183 K CA 0.957 57.249 56.287 0.008 0.000 0.929 183 K CB -0.250 32.257 32.500 0.012 0.000 0.713 183 K HN 0.266 nan 8.250 nan 0.000 0.439 184 L N 0.200 121.434 121.223 0.018 0.000 2.012 184 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 184 L C 2.586 179.469 176.870 0.022 0.000 1.073 184 L CA 1.407 56.267 54.840 0.033 0.000 0.748 184 L CB -0.604 41.487 42.059 0.052 0.000 0.891 184 L HN 0.249 nan 8.230 nan 0.000 0.431 185 A N -0.061 122.771 122.820 0.020 0.000 1.902 185 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 185 A C 2.052 179.644 177.584 0.013 0.000 1.181 185 A CA 1.868 53.916 52.037 0.019 0.000 0.623 185 A CB -0.700 18.316 19.000 0.026 0.000 0.818 185 A HN 0.508 nan 8.150 nan 0.000 0.443 186 N N -0.077 118.629 118.700 0.011 0.000 2.396 186 N HA -0.025 4.715 4.740 -0.000 0.000 0.180 186 N C 1.545 177.058 175.510 0.005 0.000 1.028 186 N CA 0.836 53.891 53.050 0.008 0.000 0.893 186 N CB -0.105 38.388 38.487 0.009 0.000 0.967 186 N HN 0.493 nan 8.380 nan 0.000 0.440 187 A N 0.356 123.178 122.820 0.005 0.000 2.238 187 A HA 0.302 4.622 4.320 -0.000 0.000 0.208 187 A C 1.565 179.144 177.584 -0.007 0.000 1.177 187 A CA 0.926 52.962 52.037 -0.002 0.000 0.804 187 A CB -0.142 18.858 19.000 -0.001 0.000 0.823 187 A HN 0.342 nan 8.150 nan 0.000 0.482 188 G N -1.129 107.667 108.800 -0.006 0.000 2.195 188 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.224 188 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.224 188 G C 0.142 175.030 174.900 -0.021 0.000 0.990 188 G CA 0.023 45.114 45.100 -0.014 0.000 0.639 188 G HN 0.420 nan 8.290 nan 0.000 0.514 189 I N 1.883 122.445 120.570 -0.013 0.000 2.496 189 I HA 0.306 4.476 4.170 -0.000 0.000 0.285 189 I C 1.005 177.111 176.117 -0.019 0.000 1.080 189 I CA -0.701 60.588 61.300 -0.017 0.000 1.404 189 I CB 1.489 39.494 38.000 0.008 0.000 1.403 189 I HN -0.105 nan 8.210 nan 0.000 0.539 190 V N 7.803 127.684 119.914 -0.054 0.000 2.446 190 V HA 0.042 4.162 4.120 -0.000 0.000 0.276 190 V C 0.276 176.356 176.094 -0.023 0.000 1.030 190 V CA -0.289 61.976 62.300 -0.058 0.000 1.033 190 V CB 0.829 32.557 31.823 -0.157 0.000 0.993 190 V HN 0.375 nan 8.190 nan 0.000 0.477 191 V N 4.799 124.736 119.914 0.038 0.000 2.383 191 V HA 0.427 4.547 4.120 -0.000 0.000 0.275 191 V C 0.325 176.497 176.094 0.130 0.000 1.036 191 V CA -0.041 62.305 62.300 0.077 0.000 0.889 191 V CB 1.486 33.355 31.823 0.078 0.000 0.985 191 V HN 0.843 nan 8.190 nan 0.000 0.459 192 S N 3.586 119.372 115.700 0.143 0.000 2.482 192 S HA 0.776 5.246 4.470 -0.000 0.000 0.303 192 S C -0.043 174.675 174.600 0.197 0.000 1.091 192 S CA -0.352 57.981 58.200 0.222 0.000 1.057 192 S CB 1.382 64.722 63.200 0.232 0.000 1.031 192 S HN 1.104 nan 8.310 nan 0.000 0.485 193 A N 3.250 126.191 122.820 0.202 0.000 2.362 193 A HA 0.772 5.092 4.320 -0.000 0.000 0.276 193 A C 0.595 178.253 177.584 0.123 0.000 1.153 193 A CA 0.109 52.236 52.037 0.151 0.000 0.813 193 A CB -0.163 18.932 19.000 0.158 0.000 1.081 193 A HN 1.266 nan 8.150 nan 0.000 0.507 194 G N 0.486 109.357 108.800 0.118 0.000 2.547 194 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 194 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 194 G C -0.590 174.414 174.900 0.173 0.000 1.471 194 G CA -0.601 44.553 45.100 0.090 0.000 0.798 194 G HN 1.023 nan 8.290 nan 0.000 0.504 195 H N -1.351 117.773 119.070 0.090 0.000 2.591 195 H HA -0.137 4.419 4.556 0.000 0.000 0.325 195 H C 0.213 175.577 175.328 0.060 0.000 1.096 195 H CA 1.607 57.710 56.048 0.092 0.000 1.108 195 H CB -1.045 28.769 29.762 0.087 0.000 1.590 195 H HN 0.789 nan 8.280 nan 0.000 0.399 196 S N 0.078 115.835 115.700 0.095 0.000 2.546 196 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 196 S C 0.446 175.052 174.600 0.010 0.000 1.121 196 S CA -0.822 57.409 58.200 0.052 0.000 0.887 196 S CB 1.822 65.044 63.200 0.036 0.000 1.094 196 S HN 0.408 nan 8.310 nan 0.000 0.474 197 N N 1.984 120.678 118.700 -0.009 0.000 2.273 197 N HA 0.382 5.122 4.740 -0.000 0.000 0.231 197 N C -0.029 175.453 175.510 -0.046 0.000 1.134 197 N CA -0.053 52.974 53.050 -0.038 0.000 0.856 197 N CB 0.510 38.973 38.487 -0.039 0.000 1.068 197 N HN 0.747 nan 8.380 nan 0.000 0.510 198 A N 0.397 123.189 122.820 -0.046 0.000 2.520 198 A HA 0.265 4.585 4.320 -0.000 0.000 0.245 198 A C 1.001 178.549 177.584 -0.061 0.000 1.072 198 A CA -0.068 51.930 52.037 -0.066 0.000 0.761 198 A CB -0.379 18.566 19.000 -0.092 0.000 1.004 198 A HN 0.469 nan 8.150 nan 0.000 0.499 199 T N 1.112 115.630 114.554 -0.060 0.000 2.748 199 T HA 0.189 4.539 4.350 -0.000 0.000 0.304 199 T C 1.294 175.957 174.700 -0.063 0.000 1.041 199 T CA 0.247 62.319 62.100 -0.047 0.000 1.033 199 T CB 0.279 69.123 68.868 -0.041 0.000 0.995 199 T HN 0.799 nan 8.240 nan 0.000 0.536 200 L N 0.548 121.748 121.223 -0.038 0.000 2.012 200 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 200 L C 2.879 179.705 176.870 -0.074 0.000 1.073 200 L CA 2.015 56.831 54.840 -0.040 0.000 0.748 200 L CB -0.553 41.504 42.059 -0.004 0.000 0.891 200 L HN 0.904 nan 8.230 nan 0.000 0.431 201 K N -0.370 119.994 120.400 -0.061 0.000 2.063 201 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 201 K C 1.938 178.470 176.600 -0.112 0.000 1.048 201 K CA 2.108 58.353 56.287 -0.071 0.000 0.928 201 K CB -0.124 32.346 32.500 -0.050 0.000 0.713 201 K HN 0.508 nan 8.250 nan 0.000 0.442 202 E N -0.171 119.955 120.200 -0.123 0.000 2.106 202 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 202 E C 1.958 178.411 176.600 -0.246 0.000 0.984 202 E CA 0.922 57.231 56.400 -0.152 0.000 0.806 202 E CB -0.089 29.537 29.700 -0.124 0.000 0.750 202 E HN 0.431 nan 8.360 nan 0.000 0.458 203 A N 1.859 124.495 122.820 -0.305 0.000 1.883 203 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 203 A C 1.969 178.971 177.584 -0.969 0.000 1.186 203 A CA 1.388 53.062 52.037 -0.605 0.000 0.624 203 A CB -0.261 18.448 19.000 -0.484 0.000 0.822 203 A HN -0.015 nan 8.150 nan 0.000 0.444 204 K N -0.146 119.939 120.400 -0.526 0.000 2.097 204 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 204 K C 2.263 178.744 176.600 -0.198 0.000 1.049 204 K CA 1.270 57.383 56.287 -0.290 0.000 0.933 204 K CB -0.778 31.693 32.500 -0.048 0.000 0.717 204 K HN 0.466 nan 8.250 nan 0.000 0.442 205 A N 1.292 124.001 122.820 -0.184 0.000 1.908 205 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 205 A C 2.505 180.013 177.584 -0.126 0.000 1.181 205 A CA 2.105 54.071 52.037 -0.118 0.000 0.627 205 A CB -1.150 17.787 19.000 -0.104 0.000 0.818 205 A HN 0.388 nan 8.150 nan 0.000 0.445 206 G N -0.744 107.923 108.800 -0.223 0.000 2.446 206 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 206 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 206 G C 1.298 176.182 174.900 -0.026 0.000 1.168 206 G CA 1.242 46.237 45.100 -0.174 0.000 0.771 206 G HN 0.403 nan 8.290 nan 0.000 0.551 207 F N 1.032 120.975 119.950 -0.012 0.000 2.095 207 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 207 F C 2.842 178.639 175.800 -0.005 0.000 1.104 207 F CA 0.926 58.923 58.000 -0.006 0.000 1.232 207 F CB -0.837 38.156 39.000 -0.012 0.000 0.987 207 F HN 0.043 nan 8.300 nan 0.000 0.475 208 R N -0.077 120.509 120.500 0.143 0.000 2.148 208 R HA -0.011 4.329 4.340 -0.000 0.000 0.227 208 R C 2.171 178.503 176.300 0.053 0.000 1.103 208 R CA 1.003 57.152 56.100 0.082 0.000 0.983 208 R CB -0.585 29.741 30.300 0.043 0.000 0.874 208 R HN 0.250 nan 8.270 nan 0.000 0.451 209 A N -0.323 122.519 122.820 0.037 0.000 2.206 209 A HA 0.166 4.486 4.320 -0.000 0.000 0.211 209 A C 1.416 179.020 177.584 0.034 0.000 1.158 209 A CA 1.153 53.201 52.037 0.019 0.000 0.761 209 A CB 0.197 19.190 19.000 -0.012 0.000 0.801 209 A HN 0.465 nan 8.150 nan 0.000 0.473 210 G N -1.409 107.431 108.800 0.067 0.000 2.425 210 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.177 210 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.177 210 G C 0.097 175.058 174.900 0.102 0.000 0.999 210 G CA -0.206 44.937 45.100 0.071 0.000 0.723 210 G HN 0.278 nan 8.290 nan 0.000 0.491 211 I N 2.774 123.436 120.570 0.153 0.000 2.668 211 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 211 I C 1.738 177.977 176.117 0.204 0.000 1.168 211 I CA 1.471 62.897 61.300 0.211 0.000 1.424 211 I CB 1.211 39.391 38.000 0.300 0.000 1.377 211 I HN 0.280 nan 8.210 nan 0.000 0.560 212 T N 2.652 117.306 114.554 0.167 0.000 3.043 212 T HA 0.284 4.633 4.350 -0.000 0.000 0.272 212 T C -0.136 174.692 174.700 0.212 0.000 0.990 212 T CA -0.223 61.959 62.100 0.136 0.000 0.897 212 T CB 0.060 69.020 68.868 0.153 0.000 1.111 212 T HN 0.296 nan 8.240 nan 0.000 0.529 213 F N 1.250 121.231 119.950 0.051 0.000 2.613 213 F HA 0.750 5.277 4.527 0.000 0.000 0.314 213 F C -1.335 174.500 175.800 0.058 0.000 1.075 213 F CA -0.993 57.035 58.000 0.047 0.000 0.945 213 F CB 1.912 40.913 39.000 0.002 0.000 1.310 213 F HN 0.182 nan 8.300 nan 0.000 0.467 214 A N 1.968 124.682 122.820 -0.176 0.000 2.393 214 A HA 0.665 4.985 4.320 -0.000 0.000 0.306 214 A C -1.193 176.379 177.584 -0.020 0.000 1.050 214 A CA -0.593 51.432 52.037 -0.019 0.000 0.724 214 A CB 1.289 20.260 19.000 -0.048 0.000 1.248 214 A HN 0.612 nan 8.150 nan 0.000 0.424 215 T N 2.811 117.415 114.554 0.083 0.000 2.771 215 T HA 0.478 4.828 4.350 -0.000 0.000 0.291 215 T C -0.219 174.360 174.700 -0.201 0.000 0.954 215 T CA 0.512 62.621 62.100 0.015 0.000 1.045 215 T CB -0.063 68.784 68.868 -0.035 0.000 0.917 215 T HN 1.404 nan 8.240 nan 0.000 0.484 216 H N 0.527 119.682 119.070 0.141 0.000 2.097 216 H HA -0.175 4.381 4.556 0.000 0.000 0.304 216 H C -0.255 175.100 175.328 0.045 0.000 0.833 216 H CA -0.421 55.678 56.048 0.084 0.000 1.006 216 H CB -2.124 27.688 29.762 0.082 0.000 1.562 216 H HN 0.423 nan 8.280 nan 0.000 0.290 217 L N 3.384 124.679 121.223 0.121 0.000 2.615 217 L HA 0.038 4.378 4.340 -0.000 0.000 0.284 217 L C 0.516 177.449 176.870 0.105 0.000 1.237 217 L CA 1.157 55.974 54.840 -0.039 0.000 0.905 217 L CB -0.598 41.317 42.059 -0.240 0.000 1.149 217 L HN 0.781 nan 8.230 nan 0.000 0.499 218 Y N 0.561 120.913 120.300 0.086 0.000 3.724 218 Y HA -0.314 4.236 4.550 0.000 0.000 0.385 218 Y C 0.713 176.649 175.900 0.060 0.000 1.290 218 Y CA 1.144 59.284 58.100 0.065 0.000 1.965 218 Y CB -1.785 36.706 38.460 0.051 0.000 0.866 218 Y HN 0.735 nan 8.280 nan 0.000 0.436 219 N N 1.046 119.880 118.700 0.223 0.000 2.434 219 N HA 0.544 5.284 4.740 -0.000 0.000 0.272 219 N C 0.458 176.022 175.510 0.091 0.000 1.040 219 N CA 0.249 53.347 53.050 0.080 0.000 0.956 219 N CB 1.288 39.685 38.487 -0.150 0.000 1.108 219 N HN 0.480 nan 8.380 nan 0.000 0.481 220 A N 2.081 124.905 122.820 0.006 0.000 2.739 220 A HA -0.226 4.094 4.320 -0.000 0.000 0.296 220 A C -0.288 177.286 177.584 -0.016 0.000 1.488 220 A CA 1.003 53.005 52.037 -0.059 0.000 0.746 220 A CB -1.831 16.960 19.000 -0.349 0.000 1.047 220 A HN 0.656 nan 8.150 nan 0.000 0.477 221 M N -1.684 117.926 119.600 0.018 0.000 2.575 221 M HA 0.509 4.989 4.480 -0.000 0.000 0.284 221 M C -2.799 173.491 176.300 -0.016 0.000 1.253 221 M CA -2.113 53.196 55.300 0.014 0.000 0.861 221 M CB 1.749 34.376 32.600 0.045 0.000 1.733 221 M HN 0.057 nan 8.290 nan 0.000 0.462 222 P HA 0.092 nan 4.420 nan 0.000 0.269 222 P C -1.338 175.943 177.300 -0.032 0.000 1.215 222 P CA -0.006 63.000 63.100 -0.157 0.000 0.780 222 P CB 0.111 31.732 31.700 -0.132 0.000 0.898 223 Y N -0.523 119.808 120.300 0.052 0.000 2.335 223 Y HA 0.327 4.877 4.550 0.000 0.000 0.348 223 Y C 0.480 176.416 175.900 0.060 0.000 1.280 223 Y CA -0.951 57.185 58.100 0.061 0.000 1.504 223 Y CB -0.176 38.306 38.460 0.037 0.000 1.366 223 Y HN 0.109 nan 8.280 nan 0.000 0.621 224 I N 2.275 123.033 120.570 0.314 0.000 2.304 224 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 224 I C 0.234 176.432 176.117 0.136 0.000 1.018 224 I CA -0.322 61.098 61.300 0.199 0.000 1.260 224 I CB 1.127 39.224 38.000 0.162 0.000 1.390 224 I HN 0.841 nan 8.210 nan 0.000 0.475 225 T N 1.459 116.088 114.554 0.125 0.000 2.938 225 T HA 0.435 4.785 4.350 -0.000 0.000 0.285 225 T C 1.239 175.963 174.700 0.041 0.000 1.028 225 T CA -0.243 61.886 62.100 0.050 0.000 1.005 225 T CB 1.737 70.635 68.868 0.049 0.000 1.157 225 T HN 0.601 nan 8.240 nan 0.000 0.550 226 G N 0.175 108.985 108.800 0.017 0.000 2.418 226 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 226 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 226 G C 1.581 176.494 174.900 0.022 0.000 1.158 226 G CA 0.229 45.339 45.100 0.016 0.000 0.771 226 G HN 0.763 nan 8.290 nan 0.000 0.545 227 R N -0.228 120.286 120.500 0.023 0.000 2.210 227 R HA 0.140 4.480 4.340 -0.000 0.000 0.203 227 R C -0.066 176.253 176.300 0.031 0.000 1.010 227 R CA 0.435 56.549 56.100 0.024 0.000 1.008 227 R CB 0.373 30.685 30.300 0.020 0.000 0.923 227 R HN 0.177 nan 8.270 nan 0.000 0.469 228 E N 0.371 120.600 120.200 0.047 0.000 2.437 228 E HA 0.161 4.511 4.350 -0.000 0.000 0.238 228 E C -2.203 174.438 176.600 0.068 0.000 0.969 228 E CA -1.935 54.497 56.400 0.054 0.000 0.759 228 E CB 1.768 31.509 29.700 0.067 0.000 1.283 228 E HN -0.042 nan 8.360 nan 0.000 0.416 229 P HA -0.065 nan 4.420 nan 0.000 0.223 229 P C 0.697 178.033 177.300 0.061 0.000 1.151 229 P CA 1.070 64.207 63.100 0.060 0.000 0.787 229 P CB 0.382 32.109 31.700 0.045 0.000 0.788 230 G N -0.275 108.548 108.800 0.039 0.000 2.877 230 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.279 230 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.279 230 G C 0.410 175.317 174.900 0.013 0.000 1.431 230 G CA -0.191 44.921 45.100 0.020 0.000 0.883 230 G HN 0.335 nan 8.290 nan 0.000 0.547 231 L N 0.366 121.586 121.223 -0.005 0.000 2.043 231 L HA 0.055 4.395 4.340 -0.000 0.000 0.212 231 L C 3.153 180.042 176.870 0.031 0.000 1.075 231 L CA 3.621 58.461 54.840 0.001 0.000 0.752 231 L CB -1.148 40.907 42.059 -0.008 0.000 0.891 231 L HN 1.605 nan 8.230 nan 0.000 0.432 232 A N -0.708 122.121 122.820 0.014 0.000 1.898 232 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 232 A C 2.360 179.924 177.584 -0.033 0.000 1.181 232 A CA 1.475 53.487 52.037 -0.042 0.000 0.620 232 A CB -1.556 17.424 19.000 -0.034 0.000 0.819 232 A HN 0.542 nan 8.150 nan 0.000 0.442 233 G N -0.495 108.320 108.800 0.025 0.000 2.422 233 G HA2 0.009 3.969 3.960 -0.000 0.000 0.218 233 G HA3 0.009 3.969 3.960 -0.000 0.000 0.218 233 G C 1.729 176.652 174.900 0.038 0.000 1.146 233 G CA 1.445 46.566 45.100 0.034 0.000 0.769 233 G HN 0.776 nan 8.290 nan 0.000 0.547 234 A N 0.889 123.750 122.820 0.070 0.000 1.877 234 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 234 A C 2.398 180.096 177.584 0.189 0.000 1.186 234 A CA 1.403 53.529 52.037 0.148 0.000 0.620 234 A CB -0.403 18.692 19.000 0.159 0.000 0.822 234 A HN 0.370 nan 8.150 nan 0.000 0.443 235 I N -0.298 120.358 120.570 0.142 0.000 2.163 235 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 235 I C 2.351 178.400 176.117 -0.114 0.000 1.085 235 I CA 1.352 62.640 61.300 -0.020 0.000 1.347 235 I CB -0.374 37.589 38.000 -0.061 0.000 1.044 235 I HN 0.281 nan 8.210 nan 0.000 0.408 236 L N 0.096 121.265 121.223 -0.090 0.000 2.131 236 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 236 L C 1.894 178.723 176.870 -0.068 0.000 1.092 236 L CA 1.401 56.187 54.840 -0.091 0.000 0.759 236 L CB -0.527 41.495 42.059 -0.062 0.000 0.903 236 L HN 0.291 nan 8.230 nan 0.000 0.435 237 D N -0.495 119.882 120.400 -0.037 0.000 2.349 237 D HA -0.089 4.551 4.640 -0.000 0.000 0.215 237 D C 0.596 176.865 176.300 -0.052 0.000 1.016 237 D CA 0.143 54.126 54.000 -0.028 0.000 0.870 237 D CB 0.366 41.172 40.800 0.010 0.000 0.917 237 D HN 0.074 nan 8.370 nan 0.000 0.524 238 E N -0.567 119.572 120.200 -0.103 0.000 2.063 238 E HA 0.490 4.840 4.350 -0.000 0.000 0.265 238 E C 0.608 177.069 176.600 -0.231 0.000 0.919 238 E CA -0.354 55.948 56.400 -0.163 0.000 0.756 238 E CB 0.968 30.500 29.700 -0.281 0.000 1.120 238 E HN 0.093 nan 8.360 nan 0.000 0.414 239 A N 3.943 126.656 122.820 -0.179 0.000 2.019 239 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 239 A C 1.421 178.844 177.584 -0.268 0.000 1.164 239 A CA 1.740 53.656 52.037 -0.201 0.000 0.644 239 A CB -0.356 18.554 19.000 -0.149 0.000 0.805 239 A HN 0.707 nan 8.150 nan 0.000 0.449 240 D N -0.893 119.353 120.400 -0.257 0.000 2.349 240 D HA 0.026 4.666 4.640 -0.000 0.000 0.215 240 D C 0.331 176.437 176.300 -0.323 0.000 1.016 240 D CA -0.048 53.793 54.000 -0.264 0.000 0.870 240 D CB -0.249 40.460 40.800 -0.152 0.000 0.917 240 D HN 0.255 nan 8.370 nan 0.000 0.524 241 I N 1.775 122.105 120.570 -0.402 0.000 2.352 241 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 241 I C 0.024 175.907 176.117 -0.391 0.000 1.036 241 I CA -1.017 60.039 61.300 -0.407 0.000 1.336 241 I CB -0.678 36.918 38.000 -0.675 0.000 1.407 241 I HN -0.094 nan 8.210 nan 0.000 0.497 242 Y N 5.257 125.388 120.300 -0.282 0.000 2.314 242 Y HA 0.381 4.931 4.550 -0.000 0.000 0.334 242 Y C 0.854 176.279 175.900 -0.791 0.000 1.266 242 Y CA 0.054 57.934 58.100 -0.367 0.000 1.391 242 Y CB 1.122 39.521 38.460 -0.102 0.000 1.306 242 Y HN 0.744 nan 8.280 nan 0.000 0.558 243 C N -0.288 118.615 119.300 -0.662 0.000 3.171 243 C HA 0.827 5.287 4.460 -0.000 0.000 0.336 243 C C 0.062 174.777 174.990 -0.459 0.000 1.198 243 C CA -1.002 57.491 59.018 -0.874 0.000 1.319 243 C CB 0.787 28.251 27.740 -0.460 0.000 1.682 243 C HN 1.114 nan 8.230 nan 0.000 0.497 244 G N 0.684 109.326 108.800 -0.265 0.000 2.476 244 G HA2 0.675 4.635 3.960 -0.000 0.000 0.286 244 G HA3 0.675 4.635 3.960 -0.000 0.000 0.286 244 G C -1.224 173.731 174.900 0.090 0.000 1.177 244 G CA -0.561 44.606 45.100 0.112 0.000 0.870 244 G HN 1.245 nan 8.290 nan 0.000 0.528 245 I N 0.228 120.872 120.570 0.123 0.000 2.722 245 I HA 0.440 4.610 4.170 -0.000 0.000 0.295 245 I C -0.901 175.290 176.117 0.123 0.000 1.161 245 I CA -1.155 60.225 61.300 0.134 0.000 1.032 245 I CB 2.230 40.305 38.000 0.125 0.000 1.244 245 I HN 0.331 nan 8.210 nan 0.000 0.421 246 I N 7.279 127.916 120.570 0.110 0.000 2.301 246 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 246 I C 0.564 176.726 176.117 0.075 0.000 1.046 246 I CA -0.067 61.263 61.300 0.049 0.000 1.282 246 I CB 1.509 39.462 38.000 -0.078 0.000 1.409 246 I HN 0.655 nan 8.210 nan 0.000 0.484 247 A N 4.759 127.627 122.820 0.080 0.000 3.282 247 A HA 0.195 4.515 4.320 -0.000 0.000 0.287 247 A C 0.715 178.382 177.584 0.140 0.000 1.366 247 A CA -0.478 51.638 52.037 0.132 0.000 1.069 247 A CB -0.650 18.425 19.000 0.125 0.000 1.109 247 A HN 0.779 nan 8.150 nan 0.000 0.638 248 D N -1.281 119.171 120.400 0.087 0.000 2.360 248 D HA 0.201 4.841 4.640 -0.000 0.000 0.210 248 D C 1.206 177.503 176.300 -0.004 0.000 1.047 248 D CA 0.701 54.751 54.000 0.084 0.000 0.854 248 D CB -0.195 40.673 40.800 0.115 0.000 0.936 248 D HN 0.747 nan 8.370 nan 0.000 0.514 249 G N 0.216 108.856 108.800 -0.266 0.000 2.184 249 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 249 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 249 G C 0.773 175.430 174.900 -0.406 0.000 0.975 249 G CA 0.745 45.407 45.100 -0.730 0.000 0.642 249 G HN 0.441 nan 8.290 nan 0.000 0.536 250 L N -2.433 118.671 121.223 -0.198 0.000 2.641 250 L HA 0.319 4.659 4.340 -0.000 0.000 0.207 250 L C 2.188 178.928 176.870 -0.216 0.000 1.049 250 L CA 0.577 55.313 54.840 -0.172 0.000 0.866 250 L CB -0.222 41.778 42.059 -0.098 0.000 1.264 250 L HN 0.150 nan 8.230 nan 0.000 0.483 251 H N -0.367 118.640 119.070 -0.105 0.000 2.395 251 H HA 0.100 4.656 4.556 -0.000 0.000 0.299 251 H C -0.163 175.107 175.328 -0.097 0.000 1.070 251 H CA 0.873 56.871 56.048 -0.083 0.000 1.356 251 H CB 0.398 30.126 29.762 -0.057 0.000 1.401 251 H HN -0.076 nan 8.280 nan 0.000 0.524 252 V N 1.136 121.031 119.914 -0.032 0.000 2.569 252 V HA 0.053 4.173 4.120 -0.000 0.000 0.301 252 V C -0.419 175.541 176.094 -0.223 0.000 1.044 252 V CA -1.296 60.945 62.300 -0.098 0.000 0.874 252 V CB 2.099 33.932 31.823 0.017 0.000 1.002 252 V HN 0.266 nan 8.190 nan 0.000 0.424 253 D N 2.650 122.908 120.400 -0.236 0.000 2.488 253 D HA -0.038 4.602 4.640 -0.000 0.000 0.238 253 D C 0.535 176.748 176.300 -0.145 0.000 1.138 253 D CA 0.330 54.188 54.000 -0.237 0.000 0.873 253 D CB 0.876 41.576 40.800 -0.166 0.000 1.183 253 D HN 0.526 nan 8.370 nan 0.000 0.458 254 Y N 2.427 122.701 120.300 -0.043 0.000 2.256 254 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 254 Y C 2.402 178.297 175.900 -0.009 0.000 1.155 254 Y CA 1.166 59.259 58.100 -0.011 0.000 1.203 254 Y CB -0.738 37.724 38.460 0.005 0.000 0.980 254 Y HN 0.566 nan 8.280 nan 0.000 0.530 255 A N 0.165 123.053 122.820 0.112 0.000 1.972 255 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 255 A C 2.098 179.701 177.584 0.031 0.000 1.169 255 A CA 1.754 53.826 52.037 0.059 0.000 0.635 255 A CB -0.529 18.485 19.000 0.024 0.000 0.810 255 A HN 0.407 nan 8.150 nan 0.000 0.446 256 N N 0.015 118.692 118.700 -0.039 0.000 2.270 256 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 256 N C 1.593 177.171 175.510 0.114 0.000 1.016 256 N CA 1.084 54.076 53.050 -0.097 0.000 0.870 256 N CB -0.310 37.849 38.487 -0.546 0.000 0.979 256 N HN 0.573 nan 8.380 nan 0.000 0.431 257 I N 1.090 121.737 120.570 0.129 0.000 2.202 257 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 257 I C 2.252 178.460 176.117 0.152 0.000 1.091 257 I CA 0.885 62.300 61.300 0.192 0.000 1.368 257 I CB -0.166 37.960 38.000 0.211 0.000 1.058 257 I HN 0.059 nan 8.210 nan 0.000 0.410 258 R N 0.880 121.453 120.500 0.123 0.000 2.096 258 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 258 R C 2.160 178.510 176.300 0.083 0.000 1.139 258 R CA 1.747 57.900 56.100 0.088 0.000 0.952 258 R CB -0.624 29.718 30.300 0.069 0.000 0.854 258 R HN 0.412 nan 8.270 nan 0.000 0.436 259 N N 0.874 119.630 118.700 0.094 0.000 2.069 259 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 259 N C 1.757 177.329 175.510 0.103 0.000 1.031 259 N CA 1.719 54.826 53.050 0.095 0.000 0.852 259 N CB -0.541 38.013 38.487 0.111 0.000 1.018 259 N HN 0.262 nan 8.380 nan 0.000 0.423 260 A N 0.992 123.905 122.820 0.155 0.000 1.908 260 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 260 A C 2.219 179.829 177.584 0.043 0.000 1.181 260 A CA 1.940 54.035 52.037 0.097 0.000 0.627 260 A CB -0.476 18.609 19.000 0.143 0.000 0.818 260 A HN 0.239 nan 8.150 nan 0.000 0.445 261 K N 0.022 120.460 120.400 0.063 0.000 2.057 261 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 261 K C 2.103 178.715 176.600 0.020 0.000 1.050 261 K CA 1.577 57.889 56.287 0.043 0.000 0.935 261 K CB -0.301 32.235 32.500 0.061 0.000 0.715 261 K HN 0.471 nan 8.250 nan 0.000 0.439 262 R N -0.248 120.268 120.500 0.026 0.000 2.092 262 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 262 R C 2.253 178.549 176.300 -0.007 0.000 1.119 262 R CA 1.443 57.552 56.100 0.014 0.000 0.970 262 R CB -0.267 30.047 30.300 0.022 0.000 0.864 262 R HN 0.202 nan 8.270 nan 0.000 0.440 263 L N 0.270 121.487 121.223 -0.010 0.000 2.179 263 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 263 L C 1.954 178.779 176.870 -0.075 0.000 1.096 263 L CA 0.870 55.690 54.840 -0.034 0.000 0.779 263 L CB -0.063 41.981 42.059 -0.025 0.000 0.922 263 L HN -0.009 nan 8.230 nan 0.000 0.443 264 K N -0.029 120.320 120.400 -0.086 0.000 2.356 264 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 264 K C 1.323 177.820 176.600 -0.172 0.000 1.037 264 K CA 0.751 56.950 56.287 -0.146 0.000 1.014 264 K CB 0.027 32.438 32.500 -0.148 0.000 0.815 264 K HN 0.273 nan 8.250 nan 0.000 0.507 265 G N 2.968 111.700 108.800 -0.113 0.000 2.629 265 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.313 265 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.313 265 G C 0.400 175.180 174.900 -0.201 0.000 1.217 265 G CA 0.951 45.983 45.100 -0.114 0.000 0.994 265 G HN 0.419 nan 8.290 nan 0.000 0.549 266 D N 0.679 120.861 120.400 -0.365 0.000 2.324 266 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 266 D C 1.609 177.315 176.300 -0.991 0.000 1.095 266 D CA 0.868 54.320 54.000 -0.914 0.000 0.871 266 D CB 0.164 40.562 40.800 -0.670 0.000 0.906 266 D HN 0.345 nan 8.370 nan 0.000 0.522 267 K N -0.226 119.828 120.400 -0.578 0.000 2.367 267 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 267 K C 0.255 176.742 176.600 -0.188 0.000 1.027 267 K CA -0.407 55.560 56.287 -0.533 0.000 1.075 267 K CB 0.424 32.533 32.500 -0.651 0.000 0.845 267 K HN 0.205 nan 8.250 nan 0.000 0.529 268 L N 1.465 122.623 121.223 -0.109 0.000 2.281 268 L HA 0.160 4.500 4.340 -0.000 0.000 0.285 268 L C -0.834 176.149 176.870 0.187 0.000 1.074 268 L CA -0.148 54.706 54.840 0.024 0.000 0.817 268 L CB 0.515 42.590 42.059 0.027 0.000 1.168 268 L HN 0.036 nan 8.230 nan 0.000 0.434 269 C N 5.171 124.576 119.300 0.175 0.000 2.382 269 C HA 0.486 4.946 4.460 -0.000 0.000 0.327 269 C C -0.005 175.082 174.990 0.162 0.000 1.250 269 C CA -1.211 57.947 59.018 0.234 0.000 1.707 269 C CB 1.016 28.946 27.740 0.317 0.000 2.272 269 C HN 0.752 nan 8.230 nan 0.000 0.506 270 L N 5.432 126.725 121.223 0.116 0.000 2.410 270 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 270 L C 0.063 176.986 176.870 0.090 0.000 1.152 270 L CA 0.707 55.587 54.840 0.065 0.000 0.855 270 L CB 0.522 42.565 42.059 -0.026 0.000 1.129 270 L HN 0.679 nan 8.230 nan 0.000 0.463 271 V N 1.578 121.551 119.914 0.097 0.000 3.040 271 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 271 V C 0.640 176.771 176.094 0.061 0.000 1.115 271 V CA 0.139 62.501 62.300 0.104 0.000 0.998 271 V CB 1.271 33.195 31.823 0.167 0.000 1.042 271 V HN 0.879 nan 8.190 nan 0.000 0.433 272 T N -2.618 111.964 114.554 0.047 0.000 2.976 272 T HA 0.050 4.400 4.350 -0.000 0.000 0.257 272 T C 0.948 175.645 174.700 -0.004 0.000 1.051 272 T CA 1.220 63.325 62.100 0.010 0.000 1.141 272 T CB -0.500 68.362 68.868 -0.010 0.000 0.881 272 T HN 1.367 nan 8.240 nan 0.000 0.461 273 D N 1.624 122.051 120.400 0.046 0.000 2.737 273 D HA -0.155 4.485 4.640 -0.000 0.000 0.233 273 D C 0.216 176.514 176.300 -0.002 0.000 1.155 273 D CA 0.587 54.625 54.000 0.063 0.000 0.667 273 D CB -1.387 39.455 40.800 0.070 0.000 1.060 273 D HN 0.915 nan 8.370 nan 0.000 0.427 274 A N -0.558 122.239 122.820 -0.039 0.000 2.296 274 A HA 0.684 5.004 4.320 -0.000 0.000 0.264 274 A C 1.018 178.505 177.584 -0.161 0.000 1.097 274 A CA 0.455 52.440 52.037 -0.088 0.000 0.811 274 A CB 0.671 19.607 19.000 -0.107 0.000 1.072 274 A HN 0.559 nan 8.150 nan 0.000 0.495 275 T N -3.611 110.806 114.554 -0.229 0.000 2.858 275 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 275 T C 1.245 175.635 174.700 -0.517 0.000 1.052 275 T CA 0.010 61.873 62.100 -0.395 0.000 1.009 275 T CB 0.932 69.606 68.868 -0.323 0.000 1.241 275 T HN 1.555 nan 8.240 nan 0.000 0.542 276 A N 0.743 123.117 122.820 -0.743 0.000 1.954 276 A HA -0.065 4.255 4.320 -0.000 0.000 0.222 276 A C -0.315 176.897 177.584 -0.621 0.000 1.199 276 A CA 2.217 53.835 52.037 -0.697 0.000 0.657 276 A CB -2.290 16.226 19.000 -0.807 0.000 0.823 276 A HN 0.746 nan 8.150 nan 0.000 0.463 277 P HA 0.072 nan 4.420 nan 0.000 0.222 277 P C 0.518 177.503 177.300 -0.525 0.000 1.147 277 P CA 1.111 63.805 63.100 -0.676 0.000 0.790 277 P CB -0.263 30.813 31.700 -1.040 0.000 0.780 278 A N 0.455 123.036 122.820 -0.400 0.000 2.522 278 A HA 0.418 4.738 4.320 -0.000 0.000 0.256 278 A C 1.506 178.967 177.584 -0.205 0.000 1.086 278 A CA 0.539 52.424 52.037 -0.253 0.000 0.763 278 A CB -1.372 17.513 19.000 -0.192 0.000 1.024 278 A HN 0.356 nan 8.150 nan 0.000 0.502 279 G N 0.729 109.443 108.800 -0.144 0.000 2.179 279 G HA2 0.189 4.149 3.960 -0.000 0.000 0.257 279 G HA3 0.189 4.149 3.960 -0.000 0.000 0.257 279 G C 0.376 175.211 174.900 -0.109 0.000 1.010 279 G CA 0.927 45.966 45.100 -0.102 0.000 0.736 279 G HN 2.309 nan 8.290 nan 0.000 0.513 280 A N -1.215 121.521 122.820 -0.139 0.000 2.535 280 A HA 0.834 5.154 4.320 -0.000 0.000 0.296 280 A C -0.070 177.457 177.584 -0.096 0.000 1.248 280 A CA 0.078 52.042 52.037 -0.121 0.000 0.686 280 A CB 0.899 19.800 19.000 -0.165 0.000 1.315 280 A HN 0.676 nan 8.150 nan 0.000 0.460 281 N N 0.428 119.092 118.700 -0.060 0.000 2.696 281 N HA 0.323 5.063 4.740 -0.000 0.000 0.308 281 N C -1.216 174.307 175.510 0.022 0.000 1.915 281 N CA -0.161 52.893 53.050 0.006 0.000 0.906 281 N CB -0.057 38.444 38.487 0.024 0.000 1.284 281 N HN 0.447 nan 8.380 nan 0.000 0.488 282 I N 0.656 121.214 120.570 -0.021 0.000 2.396 282 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 282 I C 1.412 177.638 176.117 0.182 0.000 0.999 282 I CA -0.003 61.308 61.300 0.018 0.000 1.310 282 I CB 1.747 39.670 38.000 -0.128 0.000 1.404 282 I HN 0.368 nan 8.210 nan 0.000 0.496 283 E N 4.732 125.052 120.200 0.200 0.000 2.290 283 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 283 E C 0.034 176.810 176.600 0.293 0.000 0.948 283 E CA 0.509 57.066 56.400 0.262 0.000 0.895 283 E CB 0.971 30.784 29.700 0.188 0.000 0.865 283 E HN 0.781 nan 8.360 nan 0.000 0.486 284 Q N -0.719 119.219 119.800 0.229 0.000 2.482 284 Q HA 0.490 4.830 4.340 -0.000 0.000 0.286 284 Q C -0.982 175.146 176.000 0.214 0.000 1.007 284 Q CA -0.968 54.909 55.803 0.124 0.000 0.801 284 Q CB 1.654 30.320 28.738 -0.121 0.000 1.455 284 Q HN 0.009 nan 8.270 nan 0.000 0.398 285 F N -1.361 118.518 119.950 -0.118 0.000 2.877 285 F HA 0.753 5.280 4.527 -0.000 0.000 0.319 285 F C -1.892 173.869 175.800 -0.065 0.000 1.174 285 F CA -1.386 56.570 58.000 -0.073 0.000 0.903 285 F CB 1.214 40.178 39.000 -0.060 0.000 1.357 285 F HN 0.469 nan 8.300 nan 0.000 0.472 286 I N 1.976 122.597 120.570 0.086 0.000 2.474 286 I HA 0.531 4.701 4.170 -0.000 0.000 0.294 286 I C -1.680 174.557 176.117 0.199 0.000 1.005 286 I CA -0.773 60.530 61.300 0.006 0.000 1.113 286 I CB 2.055 40.069 38.000 0.024 0.000 1.289 286 I HN 0.548 nan 8.210 nan 0.000 0.436 287 F N 5.301 125.201 119.950 -0.082 0.000 2.588 287 F HA 0.565 5.092 4.527 -0.000 0.000 0.314 287 F C 0.439 176.225 175.800 -0.022 0.000 1.134 287 F CA -1.275 56.733 58.000 0.013 0.000 0.961 287 F CB 1.767 40.810 39.000 0.071 0.000 1.239 287 F HN 0.634 nan 8.300 nan 0.000 0.448 288 A N 3.641 126.334 122.820 -0.211 0.000 2.500 288 A HA 0.151 4.471 4.320 -0.000 0.000 0.296 288 A C 1.687 179.170 177.584 -0.168 0.000 1.469 288 A CA 1.959 53.818 52.037 -0.297 0.000 0.793 288 A CB -2.057 16.610 19.000 -0.556 0.000 1.042 288 A HN 2.701 nan 8.150 nan 0.000 0.409 289 G N -2.038 106.713 108.800 -0.081 0.000 2.162 289 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 289 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 289 G C 0.083 174.942 174.900 -0.069 0.000 0.976 289 G CA 1.056 46.117 45.100 -0.066 0.000 0.655 289 G HN 1.088 nan 8.290 nan 0.000 0.533 290 K N 0.437 120.786 120.400 -0.084 0.000 2.259 290 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 290 K C -0.209 176.306 176.600 -0.142 0.000 0.942 290 K CA -0.603 55.628 56.287 -0.093 0.000 0.816 290 K CB 1.551 33.995 32.500 -0.093 0.000 1.155 290 K HN 0.059 nan 8.250 nan 0.000 0.428 291 T N 2.806 117.259 114.554 -0.168 0.000 2.870 291 T HA 0.266 4.616 4.350 -0.000 0.000 0.300 291 T C 0.169 174.610 174.700 -0.431 0.000 0.989 291 T CA -0.007 61.903 62.100 -0.316 0.000 1.139 291 T CB -0.011 68.676 68.868 -0.301 0.000 0.920 291 T HN 0.279 nan 8.240 nan 0.000 0.537 292 I N 3.136 123.304 120.570 -0.670 0.000 2.509 292 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 292 I C -0.864 174.876 176.117 -0.629 0.000 1.020 292 I CA -0.931 59.995 61.300 -0.625 0.000 1.088 292 I CB 1.519 39.017 38.000 -0.836 0.000 1.267 292 I HN 0.558 nan 8.210 nan 0.000 0.430 293 Y N 4.520 124.788 120.300 -0.053 0.000 2.387 293 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 293 Y C -0.721 175.300 175.900 0.201 0.000 1.067 293 Y CA -0.611 57.536 58.100 0.079 0.000 1.114 293 Y CB 1.255 39.737 38.460 0.037 0.000 1.208 293 Y HN 0.402 nan 8.280 nan 0.000 0.458 294 Y N 4.012 124.474 120.300 0.270 0.000 2.402 294 Y HA 0.586 5.136 4.550 0.000 0.000 0.332 294 Y C -0.826 175.166 175.900 0.154 0.000 0.960 294 Y CA -1.307 56.921 58.100 0.212 0.000 1.228 294 Y CB 0.527 39.114 38.460 0.211 0.000 1.120 294 Y HN 0.594 nan 8.280 nan 0.000 0.491 295 R N 5.117 125.461 120.500 -0.259 0.000 2.810 295 R HA 0.248 4.588 4.340 -0.000 0.000 0.280 295 R C -1.209 174.957 176.300 -0.223 0.000 1.517 295 R CA -0.651 55.336 56.100 -0.190 0.000 1.063 295 R CB 0.862 31.132 30.300 -0.050 0.000 1.275 295 R HN 0.562 nan 8.270 nan 0.000 0.464 296 N N -0.052 118.487 118.700 -0.269 0.000 2.485 296 N HA 0.454 5.194 4.740 -0.000 0.000 0.280 296 N C 1.149 176.481 175.510 -0.297 0.000 1.205 296 N CA 0.990 53.736 53.050 -0.507 0.000 0.959 296 N CB 1.788 40.044 38.487 -0.385 0.000 1.206 296 N HN 0.635 nan 8.380 nan 0.000 0.545 297 G N -0.451 108.186 108.800 -0.271 0.000 2.640 297 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 297 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 297 G C -0.364 174.538 174.900 0.004 0.000 1.222 297 G CA 0.157 45.223 45.100 -0.057 0.000 0.729 297 G HN 0.425 nan 8.290 nan 0.000 0.516 298 L N 0.981 122.140 121.223 -0.107 0.000 2.346 298 L HA 0.666 5.006 4.340 -0.000 0.000 0.276 298 L C 0.086 177.044 176.870 0.145 0.000 1.006 298 L CA -0.756 54.105 54.840 0.035 0.000 0.817 298 L CB 2.165 44.215 42.059 -0.015 0.000 1.272 298 L HN 0.301 nan 8.230 nan 0.000 0.421 299 C N 3.271 122.728 119.300 0.261 0.000 2.246 299 C HA 0.656 5.116 4.460 -0.000 0.000 0.329 299 C C 0.264 175.364 174.990 0.183 0.000 1.221 299 C CA -0.696 58.510 59.018 0.314 0.000 1.697 299 C CB 0.150 28.113 27.740 0.372 0.000 2.312 299 C HN 0.507 nan 8.230 nan 0.000 0.509 300 V N 4.462 124.474 119.914 0.164 0.000 2.735 300 V HA 0.440 4.560 4.120 -0.000 0.000 0.310 300 V C -0.350 175.839 176.094 0.159 0.000 1.061 300 V CA -0.381 61.992 62.300 0.121 0.000 0.913 300 V CB 2.393 34.266 31.823 0.084 0.000 1.005 300 V HN 0.935 nan 8.190 nan 0.000 0.428 301 D N 2.401 122.868 120.400 0.111 0.000 2.447 301 D HA 0.099 4.739 4.640 -0.000 0.000 0.265 301 D C 1.114 177.532 176.300 0.195 0.000 1.250 301 D CA 0.052 54.131 54.000 0.132 0.000 1.046 301 D CB 0.456 41.286 40.800 0.051 0.000 1.095 301 D HN 0.718 nan 8.370 nan 0.000 0.555 302 E N -0.540 119.788 120.200 0.213 0.000 2.209 302 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 302 E C 0.732 177.350 176.600 0.031 0.000 0.993 302 E CA 0.910 57.399 56.400 0.148 0.000 0.819 302 E CB -0.438 29.351 29.700 0.147 0.000 0.745 302 E HN 0.283 nan 8.360 nan 0.000 0.477 303 N N 0.418 119.137 118.700 0.032 0.000 2.461 303 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 303 N C 1.060 176.568 175.510 -0.004 0.000 1.134 303 N CA 1.015 54.068 53.050 0.006 0.000 0.878 303 N CB 0.921 39.412 38.487 0.007 0.000 0.972 303 N HN 0.485 nan 8.380 nan 0.000 0.456 304 G N -0.090 108.713 108.800 0.005 0.000 2.157 304 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 304 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 304 G C 0.114 175.013 174.900 -0.002 0.000 0.979 304 G CA 0.404 45.500 45.100 -0.007 0.000 0.650 304 G HN 0.319 nan 8.290 nan 0.000 0.529 305 T N 1.488 116.046 114.554 0.007 0.000 2.870 305 T HA 0.421 4.771 4.350 -0.000 0.000 0.300 305 T C 0.606 175.309 174.700 0.005 0.000 0.989 305 T CA -0.161 61.938 62.100 -0.001 0.000 1.139 305 T CB 1.650 70.520 68.868 0.005 0.000 0.920 305 T HN 0.667 nan 8.240 nan 0.000 0.537 306 L N 3.963 125.169 121.223 -0.027 0.000 2.660 306 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 306 L C 0.578 177.456 176.870 0.014 0.000 1.194 306 L CA 1.082 55.896 54.840 -0.043 0.000 0.945 306 L CB 0.071 42.029 42.059 -0.168 0.000 1.212 306 L HN 0.684 nan 8.230 nan 0.000 0.490 307 S N 3.041 118.795 115.700 0.090 0.000 3.031 307 S HA 0.643 5.113 4.470 -0.000 0.000 0.253 307 S C 0.057 174.808 174.600 0.251 0.000 0.996 307 S CA -0.021 58.264 58.200 0.140 0.000 1.098 307 S CB 0.587 63.838 63.200 0.085 0.000 1.042 307 S HN 1.056 nan 8.310 nan 0.000 0.593 308 G N 0.882 109.873 108.800 0.319 0.000 2.368 308 G HA2 0.491 4.451 3.960 -0.000 0.000 0.293 308 G HA3 0.491 4.451 3.960 -0.000 0.000 0.293 308 G C -1.605 173.523 174.900 0.379 0.000 1.467 308 G CA -0.427 44.892 45.100 0.365 0.000 0.804 308 G HN 0.094 nan 8.290 nan 0.000 0.535 309 S N -1.299 114.529 115.700 0.213 0.000 2.509 309 S HA 0.646 5.116 4.470 -0.000 0.000 0.297 309 S C 1.032 175.678 174.600 0.078 0.000 1.118 309 S CA 0.424 58.711 58.200 0.144 0.000 1.074 309 S CB 1.496 64.658 63.200 -0.064 0.000 1.038 309 S HN 1.762 nan 8.310 nan 0.000 0.498 310 S N 4.216 119.972 115.700 0.093 0.000 2.602 310 S HA 0.276 4.746 4.470 -0.000 0.000 0.240 310 S C 0.062 174.661 174.600 -0.003 0.000 0.992 310 S CA -0.465 57.730 58.200 -0.008 0.000 0.971 310 S CB -0.334 62.871 63.200 0.008 0.000 0.855 310 S HN 0.606 nan 8.310 nan 0.000 0.481 311 L N 4.028 125.259 121.223 0.014 0.000 2.456 311 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 311 L C 0.453 177.311 176.870 -0.020 0.000 1.189 311 L CA 0.731 55.577 54.840 0.010 0.000 0.846 311 L CB 0.865 42.933 42.059 0.015 0.000 1.111 311 L HN 0.484 nan 8.230 nan 0.000 0.475 312 T N 1.735 116.280 114.554 -0.014 0.000 2.952 312 T HA 0.306 4.656 4.350 -0.000 0.000 0.286 312 T C 1.221 175.912 174.700 -0.016 0.000 1.024 312 T CA -0.891 61.201 62.100 -0.012 0.000 1.029 312 T CB 1.032 69.901 68.868 0.002 0.000 1.094 312 T HN 0.544 nan 8.240 nan 0.000 0.515 313 M N 0.700 120.308 119.600 0.013 0.000 2.117 313 M HA 0.011 4.491 4.480 -0.000 0.000 0.262 313 M C 2.164 178.347 176.300 -0.195 0.000 1.065 313 M CA 1.262 56.528 55.300 -0.058 0.000 1.114 313 M CB -1.406 31.228 32.600 0.058 0.000 1.361 313 M HN 0.749 nan 8.290 nan 0.000 0.408 314 I N 0.898 121.467 120.570 -0.003 0.000 2.286 314 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 314 I C 2.069 178.102 176.117 -0.140 0.000 1.115 314 I CA 1.670 62.949 61.300 -0.034 0.000 1.392 314 I CB -0.279 37.823 38.000 0.169 0.000 1.065 314 I HN 0.337 nan 8.210 nan 0.000 0.418 315 E N -0.114 120.037 120.200 -0.081 0.000 2.106 315 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 315 E C 2.231 178.746 176.600 -0.141 0.000 0.984 315 E CA 0.985 57.330 56.400 -0.091 0.000 0.806 315 E CB -0.516 29.172 29.700 -0.019 0.000 0.750 315 E HN 0.661 nan 8.360 nan 0.000 0.458 316 G N 0.874 109.592 108.800 -0.137 0.000 2.421 316 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 316 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 316 G C 1.735 176.496 174.900 -0.231 0.000 1.171 316 G CA 0.748 45.768 45.100 -0.133 0.000 0.775 316 G HN 0.124 nan 8.290 nan 0.000 0.543 317 V N 0.890 120.585 119.914 -0.365 0.000 2.287 317 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 317 V C 2.826 178.574 176.094 -0.576 0.000 1.053 317 V CA 2.262 64.296 62.300 -0.444 0.000 1.027 317 V CB -0.486 31.000 31.823 -0.562 0.000 0.646 317 V HN 0.440 nan 8.190 nan 0.000 0.447 318 R N 0.209 120.239 120.500 -0.782 0.000 2.091 318 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 318 R C 2.150 178.061 176.300 -0.649 0.000 1.136 318 R CA 2.097 57.482 56.100 -1.191 0.000 0.959 318 R CB -0.335 29.401 30.300 -0.940 0.000 0.856 318 R HN 0.524 nan 8.270 nan 0.000 0.437 319 N N 0.856 119.353 118.700 -0.338 0.000 2.120 319 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 319 N C 1.914 177.282 175.510 -0.236 0.000 1.024 319 N CA 1.198 54.160 53.050 -0.147 0.000 0.852 319 N CB -0.314 38.242 38.487 0.114 0.000 1.003 319 N HN 0.235 nan 8.380 nan 0.000 0.424 320 L N 0.138 121.245 121.223 -0.192 0.000 2.042 320 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 320 L C 2.172 178.925 176.870 -0.195 0.000 1.076 320 L CA 0.825 55.574 54.840 -0.152 0.000 0.749 320 L CB -0.443 41.555 42.059 -0.102 0.000 0.893 320 L HN -0.009 nan 8.230 nan 0.000 0.432 321 V N -0.667 119.095 119.914 -0.253 0.000 2.323 321 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 321 V C 2.445 178.396 176.094 -0.238 0.000 1.041 321 V CA 1.564 63.752 62.300 -0.186 0.000 1.025 321 V CB -0.431 31.323 31.823 -0.115 0.000 0.656 321 V HN 0.423 nan 8.190 nan 0.000 0.451 322 E N -0.578 119.379 120.200 -0.404 0.000 2.107 322 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 322 E C 1.815 178.049 176.600 -0.610 0.000 0.982 322 E CA 1.057 57.139 56.400 -0.530 0.000 0.809 322 E CB -0.115 29.138 29.700 -0.745 0.000 0.756 322 E HN 0.703 nan 8.360 nan 0.000 0.459 323 H N -1.821 117.018 119.070 -0.385 0.000 2.827 323 H HA 0.229 4.785 4.556 -0.000 0.000 0.269 323 H C 1.150 176.205 175.328 -0.455 0.000 1.031 323 H CA -0.045 55.674 56.048 -0.549 0.000 1.202 323 H CB 0.444 29.480 29.762 -1.210 0.000 1.511 323 H HN 0.104 nan 8.280 nan 0.000 0.517 324 C N -0.014 119.152 119.300 -0.224 0.000 3.336 324 C HA 0.362 4.822 4.460 -0.000 0.000 0.291 324 C C 1.703 176.664 174.990 -0.047 0.000 1.363 324 C CA 0.317 59.280 59.018 -0.091 0.000 1.737 324 C CB -0.177 27.541 27.740 -0.036 0.000 2.274 324 C HN 0.748 nan 8.230 nan 0.000 0.663 325 G N 2.071 110.830 108.800 -0.068 0.000 2.283 325 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 325 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 325 G C -0.176 174.714 174.900 -0.016 0.000 1.029 325 G CA 0.207 45.285 45.100 -0.036 0.000 0.840 325 G HN 0.627 nan 8.290 nan 0.000 0.505 326 I N 0.793 121.348 120.570 -0.024 0.000 2.359 326 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 326 I C 1.026 177.143 176.117 0.001 0.000 0.987 326 I CA -0.656 60.643 61.300 -0.001 0.000 1.225 326 I CB 1.649 39.650 38.000 0.001 0.000 1.366 326 I HN 0.288 nan 8.210 nan 0.000 0.466 327 A N 5.096 127.930 122.820 0.023 0.000 2.483 327 A HA 0.066 4.386 4.320 -0.000 0.000 0.238 327 A C 0.994 178.602 177.584 0.041 0.000 1.070 327 A CA -0.252 51.810 52.037 0.042 0.000 0.770 327 A CB 0.281 19.317 19.000 0.060 0.000 1.008 327 A HN 0.828 nan 8.150 nan 0.000 0.497 328 L N 1.354 122.628 121.223 0.084 0.000 2.079 328 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 328 L C 2.143 178.997 176.870 -0.026 0.000 1.081 328 L CA 2.943 57.847 54.840 0.107 0.000 0.752 328 L CB -0.718 41.478 42.059 0.228 0.000 0.896 328 L HN 0.911 nan 8.230 nan 0.000 0.433 329 D N -1.167 119.217 120.400 -0.027 0.000 2.117 329 D HA -0.279 4.361 4.640 -0.000 0.000 0.197 329 D C 1.927 178.058 176.300 -0.280 0.000 0.987 329 D CA 1.506 55.261 54.000 -0.408 0.000 0.829 329 D CB -0.403 40.315 40.800 -0.135 0.000 0.961 329 D HN 0.500 nan 8.370 nan 0.000 0.460 330 E N 0.640 120.792 120.200 -0.080 0.000 2.072 330 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 330 E C 2.189 178.737 176.600 -0.087 0.000 0.985 330 E CA 0.801 57.181 56.400 -0.032 0.000 0.801 330 E CB -0.237 29.495 29.700 0.053 0.000 0.750 330 E HN 0.159 nan 8.360 nan 0.000 0.452 331 V N 0.840 120.701 119.914 -0.088 0.000 2.287 331 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 331 V C 2.445 178.435 176.094 -0.173 0.000 1.053 331 V CA 1.811 64.044 62.300 -0.112 0.000 1.027 331 V CB -0.557 31.203 31.823 -0.105 0.000 0.646 331 V HN 0.318 nan 8.190 nan 0.000 0.447 332 L N -0.678 120.416 121.223 -0.215 0.000 2.042 332 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 332 L C 2.791 179.592 176.870 -0.115 0.000 1.076 332 L CA 1.656 56.395 54.840 -0.168 0.000 0.749 332 L CB -0.630 41.234 42.059 -0.324 0.000 0.893 332 L HN 0.235 nan 8.230 nan 0.000 0.432 333 R N -0.283 120.085 120.500 -0.220 0.000 2.105 333 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 333 R C 2.283 178.174 176.300 -0.681 0.000 1.135 333 R CA 1.471 57.265 56.100 -0.510 0.000 0.967 333 R CB -0.333 29.458 30.300 -0.847 0.000 0.861 333 R HN 0.368 nan 8.270 nan 0.000 0.442 334 M N -0.506 118.867 119.600 -0.379 0.000 2.358 334 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 334 M C 1.913 178.207 176.300 -0.010 0.000 1.064 334 M CA 1.403 56.680 55.300 -0.039 0.000 1.093 334 M CB 0.106 32.736 32.600 0.050 0.000 1.401 334 M HN 0.173 nan 8.290 nan 0.000 0.440 335 A N -0.819 121.952 122.820 -0.083 0.000 2.348 335 A HA 0.134 4.454 4.320 -0.000 0.000 0.224 335 A C 1.653 179.292 177.584 0.092 0.000 1.227 335 A CA 0.882 52.883 52.037 -0.060 0.000 0.885 335 A CB -0.214 18.577 19.000 -0.348 0.000 0.933 335 A HN 0.500 nan 8.150 nan 0.000 0.506 336 T N -4.113 110.482 114.554 0.068 0.000 3.444 336 T HA 0.113 4.463 4.350 -0.000 0.000 0.171 336 T C 1.449 176.181 174.700 0.054 0.000 0.918 336 T CA 0.599 62.763 62.100 0.107 0.000 0.974 336 T CB -0.798 68.165 68.868 0.157 0.000 1.239 336 T HN 0.129 nan 8.240 nan 0.000 0.300 337 L N 0.722 121.935 121.223 -0.016 0.000 2.042 337 L HA 0.075 4.415 4.340 -0.000 0.000 0.210 337 L C 2.406 179.398 176.870 0.202 0.000 1.076 337 L CA 1.955 56.810 54.840 0.024 0.000 0.749 337 L CB -1.195 40.819 42.059 -0.076 0.000 0.893 337 L HN 0.430 nan 8.230 nan 0.000 0.432 338 Y N 0.376 120.739 120.300 0.104 0.000 2.153 338 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 338 Y C -0.163 175.804 175.900 0.113 0.000 1.127 338 Y CA 0.477 58.677 58.100 0.166 0.000 1.131 338 Y CB -2.724 35.848 38.460 0.187 0.000 0.995 338 Y HN 0.286 nan 8.280 nan 0.000 0.505 339 P HA -0.126 nan 4.420 nan 0.000 0.218 339 P C 1.403 178.712 177.300 0.015 0.000 1.149 339 P CA 2.100 65.277 63.100 0.127 0.000 0.817 339 P CB -0.075 31.702 31.700 0.128 0.000 0.785 340 A N 0.929 123.774 122.820 0.041 0.000 1.883 340 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 340 A C 2.433 179.996 177.584 -0.036 0.000 1.186 340 A CA 1.774 53.813 52.037 0.003 0.000 0.624 340 A CB -1.277 17.742 19.000 0.030 0.000 0.822 340 A HN 0.084 nan 8.150 nan 0.000 0.444 341 R N -0.570 119.924 120.500 -0.010 0.000 2.091 341 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 341 R C 2.464 178.571 176.300 -0.322 0.000 1.136 341 R CA 1.237 57.296 56.100 -0.067 0.000 0.959 341 R CB -0.529 29.818 30.300 0.079 0.000 0.856 341 R HN 0.521 nan 8.270 nan 0.000 0.437 342 A N 1.658 124.137 122.820 -0.570 0.000 1.940 342 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 342 A C 2.034 179.380 177.584 -0.396 0.000 1.176 342 A CA 1.572 53.096 52.037 -0.855 0.000 0.631 342 A CB -0.560 18.155 19.000 -0.476 0.000 0.814 342 A HN 0.513 nan 8.150 nan 0.000 0.446 343 I N -5.083 115.322 120.570 -0.276 0.000 3.941 343 I HA 0.527 4.697 4.170 -0.000 0.000 0.335 343 I C 1.026 177.060 176.117 -0.139 0.000 1.402 343 I CA 0.389 61.559 61.300 -0.218 0.000 1.112 343 I CB -0.123 37.742 38.000 -0.224 0.000 1.043 343 I HN 0.313 nan 8.210 nan 0.000 0.395 344 G N 2.475 111.204 108.800 -0.119 0.000 2.198 344 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 344 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 344 G C 0.599 175.470 174.900 -0.048 0.000 1.025 344 G CA 0.478 45.537 45.100 -0.068 0.000 0.769 344 G HN 0.934 nan 8.290 nan 0.000 0.507 345 V N -1.722 118.163 119.914 -0.047 0.000 3.376 345 V HA 0.399 4.519 4.120 -0.000 0.000 0.313 345 V C 1.891 177.979 176.094 -0.010 0.000 1.393 345 V CA 1.099 63.382 62.300 -0.029 0.000 1.125 345 V CB 0.675 32.478 31.823 -0.033 0.000 1.037 345 V HN 0.475 nan 8.190 nan 0.000 0.440 346 E N 1.330 121.528 120.200 -0.003 0.000 2.338 346 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 346 E C 1.425 178.037 176.600 0.019 0.000 1.007 346 E CA 0.942 57.353 56.400 0.018 0.000 0.849 346 E CB -0.316 29.407 29.700 0.037 0.000 0.774 346 E HN 0.611 nan 8.360 nan 0.000 0.506 347 K N 0.902 121.308 120.400 0.011 0.000 2.211 347 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 347 K C 2.298 178.901 176.600 0.006 0.000 1.050 347 K CA 1.386 57.679 56.287 0.009 0.000 0.945 347 K CB 0.003 32.505 32.500 0.004 0.000 0.732 347 K HN 0.383 nan 8.250 nan 0.000 0.451 348 R N -0.468 120.034 120.500 0.003 0.000 2.250 348 R HA 0.250 4.590 4.340 -0.000 0.000 0.194 348 R C 0.719 177.021 176.300 0.004 0.000 0.927 348 R CA 0.045 56.146 56.100 0.001 0.000 1.052 348 R CB 0.287 30.586 30.300 -0.003 0.000 1.055 348 R HN -0.074 nan 8.270 nan 0.000 0.537 349 L N -1.174 120.053 121.223 0.007 0.000 2.359 349 L HA 0.573 4.913 4.340 -0.000 0.000 0.256 349 L C 0.242 177.121 176.870 0.016 0.000 1.026 349 L CA -0.382 54.465 54.840 0.012 0.000 0.828 349 L CB 2.396 44.465 42.059 0.016 0.000 1.406 349 L HN 0.322 nan 8.230 nan 0.000 0.413 350 G N 0.131 108.943 108.800 0.019 0.000 2.238 350 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 350 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 350 G C 0.089 174.975 174.900 -0.024 0.000 0.996 350 G CA 0.116 45.227 45.100 0.018 0.000 0.632 350 G HN 0.853 nan 8.290 nan 0.000 0.503 351 T N -1.277 113.257 114.554 -0.034 0.000 2.883 351 T HA 0.718 5.068 4.350 -0.000 0.000 0.296 351 T C -0.390 174.276 174.700 -0.057 0.000 1.117 351 T CA -0.903 61.145 62.100 -0.086 0.000 1.006 351 T CB 2.116 70.938 68.868 -0.076 0.000 1.191 351 T HN 0.633 nan 8.240 nan 0.000 0.508 352 L N 1.854 123.024 121.223 -0.088 0.000 2.270 352 L HA 0.731 5.071 4.340 -0.000 0.000 0.286 352 L C 0.209 177.053 176.870 -0.044 0.000 1.059 352 L CA -0.541 54.264 54.840 -0.059 0.000 0.839 352 L CB 0.139 42.158 42.059 -0.066 0.000 1.221 352 L HN 1.071 nan 8.230 nan 0.000 0.431 353 A N 2.585 125.390 122.820 -0.025 0.000 2.608 353 A HA 0.787 5.107 4.320 -0.000 0.000 0.292 353 A C -0.585 176.989 177.584 -0.016 0.000 1.066 353 A CA -0.458 51.570 52.037 -0.014 0.000 0.676 353 A CB 1.100 20.102 19.000 0.004 0.000 1.277 353 A HN 0.647 nan 8.150 nan 0.000 0.413 354 A N -0.143 122.667 122.820 -0.016 0.000 2.567 354 A HA 0.497 4.817 4.320 -0.000 0.000 0.240 354 A C 1.680 179.254 177.584 -0.017 0.000 1.053 354 A CA 1.341 53.366 52.037 -0.019 0.000 0.755 354 A CB -0.678 18.311 19.000 -0.018 0.000 0.978 354 A HN 2.891 nan 8.150 nan 0.000 0.507 355 G N 1.671 110.459 108.800 -0.020 0.000 2.241 355 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 355 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 355 G C 0.406 175.298 174.900 -0.014 0.000 0.998 355 G CA 0.445 45.535 45.100 -0.016 0.000 0.621 355 G HN 0.792 nan 8.290 nan 0.000 0.519 356 K N 0.843 121.235 120.400 -0.014 0.000 2.219 356 K HA 0.490 4.810 4.320 -0.000 0.000 0.258 356 K C 0.928 177.520 176.600 -0.013 0.000 1.008 356 K CA -0.466 55.815 56.287 -0.010 0.000 0.928 356 K CB 1.528 34.023 32.500 -0.008 0.000 0.983 356 K HN 0.135 nan 8.250 nan 0.000 0.484 357 V N 1.648 121.558 119.914 -0.007 0.000 2.694 357 V HA -0.071 4.049 4.120 -0.000 0.000 0.306 357 V C 0.847 176.938 176.094 -0.007 0.000 1.054 357 V CA 0.060 62.357 62.300 -0.005 0.000 1.161 357 V CB 0.656 32.480 31.823 0.002 0.000 0.916 357 V HN 0.827 nan 8.190 nan 0.000 0.490 358 A N 4.996 127.811 122.820 -0.008 0.000 3.063 358 A HA 0.302 4.622 4.320 -0.000 0.000 0.263 358 A C 0.292 177.883 177.584 0.012 0.000 1.736 358 A CA -0.226 51.806 52.037 -0.008 0.000 1.408 358 A CB -1.030 17.956 19.000 -0.022 0.000 1.108 358 A HN 0.780 nan 8.150 nan 0.000 0.621 359 N N 0.780 119.486 118.700 0.010 0.000 2.476 359 N HA 0.676 5.416 4.740 -0.000 0.000 0.257 359 N C -1.067 174.443 175.510 -0.000 0.000 0.970 359 N CA -0.068 52.989 53.050 0.012 0.000 0.938 359 N CB 1.323 39.821 38.487 0.018 0.000 1.144 359 N HN 0.355 nan 8.380 nan 0.000 0.500 360 L N 0.083 121.301 121.223 -0.008 0.000 2.376 360 L HA 0.699 5.039 4.340 -0.000 0.000 0.258 360 L C 0.264 177.097 176.870 -0.062 0.000 1.013 360 L CA -0.635 54.193 54.840 -0.021 0.000 0.822 360 L CB 2.279 44.344 42.059 0.010 0.000 1.388 360 L HN 0.262 nan 8.230 nan 0.000 0.413 361 T N 0.069 114.565 114.554 -0.096 0.000 2.903 361 T HA 0.915 5.265 4.350 -0.000 0.000 0.299 361 T C -1.684 173.021 174.700 0.008 0.000 1.093 361 T CA -0.248 61.793 62.100 -0.099 0.000 1.002 361 T CB 1.678 70.358 68.868 -0.314 0.000 1.127 361 T HN 0.851 nan 8.240 nan 0.000 0.488 362 A N 2.800 125.649 122.820 0.048 0.000 2.401 362 A HA 0.950 5.270 4.320 -0.000 0.000 0.310 362 A C -1.302 176.356 177.584 0.124 0.000 1.075 362 A CA -0.782 51.262 52.037 0.011 0.000 0.746 362 A CB 0.784 19.769 19.000 -0.026 0.000 1.277 362 A HN 0.965 nan 8.150 nan 0.000 0.425 363 F N -0.810 119.160 119.950 0.033 0.000 2.631 363 F HA 0.730 5.257 4.527 -0.000 0.000 0.308 363 F C 0.245 176.025 175.800 -0.034 0.000 1.097 363 F CA -0.494 57.523 58.000 0.028 0.000 0.952 363 F CB 0.909 39.970 39.000 0.101 0.000 1.307 363 F HN 0.651 nan 8.300 nan 0.000 0.450 364 T N -1.706 112.913 114.554 0.108 0.000 2.766 364 T HA 0.333 4.683 4.350 -0.000 0.000 0.295 364 T C -2.100 172.549 174.700 -0.085 0.000 1.024 364 T CA -1.473 60.611 62.100 -0.027 0.000 1.018 364 T CB 0.978 69.843 68.868 -0.005 0.000 1.002 364 T HN 0.502 nan 8.240 nan 0.000 0.532 365 P HA 0.007 nan 4.420 nan 0.000 0.225 365 P C 0.813 177.848 177.300 -0.441 0.000 1.148 365 P CA 0.744 63.663 63.100 -0.301 0.000 0.779 365 P CB 0.044 31.627 31.700 -0.196 0.000 0.780 366 D N -1.691 118.569 120.400 -0.233 0.000 2.319 366 D HA 0.076 4.716 4.640 -0.000 0.000 0.230 366 D C -0.207 176.131 176.300 0.064 0.000 1.094 366 D CA -0.071 53.879 54.000 -0.084 0.000 0.856 366 D CB -0.068 40.744 40.800 0.021 0.000 0.915 366 D HN 0.072 nan 8.370 nan 0.000 0.517 367 F N -0.070 119.975 119.950 0.159 0.000 3.043 367 F HA -0.244 4.283 4.527 -0.000 0.000 0.290 367 F C 0.564 176.422 175.800 0.097 0.000 0.844 367 F CA 0.336 58.389 58.000 0.088 0.000 1.184 367 F CB -1.808 37.164 39.000 -0.048 0.000 1.246 367 F HN -0.089 nan 8.300 nan 0.000 0.536 368 K N 1.780 122.308 120.400 0.215 0.000 2.240 368 K HA 0.449 4.769 4.320 -0.000 0.000 0.271 368 K C 0.287 177.008 176.600 0.201 0.000 1.018 368 K CA -0.709 55.680 56.287 0.170 0.000 0.874 368 K CB 0.689 33.255 32.500 0.111 0.000 1.098 368 K HN 0.027 nan 8.250 nan 0.000 0.458 369 I N 4.731 125.409 120.570 0.180 0.000 2.683 369 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 369 I C 1.600 177.784 176.117 0.111 0.000 1.175 369 I CA 0.650 62.051 61.300 0.169 0.000 1.429 369 I CB 0.680 38.751 38.000 0.118 0.000 1.371 369 I HN 0.860 nan 8.210 nan 0.000 0.569 370 T N 3.208 117.821 114.554 0.098 0.000 2.999 370 T HA 0.246 4.596 4.350 -0.000 0.000 0.247 370 T C 0.657 175.376 174.700 0.033 0.000 1.012 370 T CA -0.032 62.099 62.100 0.051 0.000 1.048 370 T CB 0.628 69.515 68.868 0.031 0.000 1.020 370 T HN 0.505 nan 8.240 nan 0.000 0.478 371 K N 0.861 121.283 120.400 0.035 0.000 2.498 371 K HA 0.614 4.934 4.320 -0.000 0.000 0.254 371 K C -1.621 174.987 176.600 0.013 0.000 0.933 371 K CA -0.626 55.673 56.287 0.020 0.000 0.806 371 K CB 2.539 35.050 32.500 0.017 0.000 1.301 371 K HN -0.024 nan 8.250 nan 0.000 0.432 372 T N 2.260 116.817 114.554 0.005 0.000 2.881 372 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 372 T C -0.586 174.119 174.700 0.009 0.000 1.000 372 T CA -0.569 61.527 62.100 -0.008 0.000 0.978 372 T CB 0.850 69.708 68.868 -0.017 0.000 0.997 372 T HN 0.349 nan 8.240 nan 0.000 0.443 373 I N 2.804 123.383 120.570 0.015 0.000 2.436 373 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 373 I C -0.807 175.332 176.117 0.036 0.000 1.010 373 I CA -0.979 60.346 61.300 0.042 0.000 1.098 373 I CB 1.979 40.025 38.000 0.077 0.000 1.266 373 I HN 0.275 nan 8.210 nan 0.000 0.434 374 V N 6.078 126.018 119.914 0.044 0.000 2.483 374 V HA 0.348 4.468 4.120 -0.000 0.000 0.297 374 V C 0.086 176.208 176.094 0.046 0.000 1.027 374 V CA -0.783 61.542 62.300 0.043 0.000 0.855 374 V CB 1.551 33.403 31.823 0.047 0.000 0.995 374 V HN 0.867 nan 8.190 nan 0.000 0.424 375 N N 3.990 122.714 118.700 0.038 0.000 2.716 375 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 375 N C 1.234 176.771 175.510 0.047 0.000 1.033 375 N CA 1.506 54.575 53.050 0.033 0.000 0.727 375 N CB -0.884 37.619 38.487 0.027 0.000 0.950 375 N HN 1.554 nan 8.380 nan 0.000 0.541 376 G N -1.393 107.444 108.800 0.063 0.000 2.205 376 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 376 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 376 G C -0.004 175.011 174.900 0.191 0.000 0.980 376 G CA 0.387 45.556 45.100 0.115 0.000 0.632 376 G HN 0.491 nan 8.290 nan 0.000 0.533 377 N N 1.013 119.779 118.700 0.110 0.000 2.426 377 N HA 0.427 5.167 4.740 -0.000 0.000 0.275 377 N C -0.112 175.428 175.510 0.051 0.000 1.019 377 N CA -0.331 52.763 53.050 0.074 0.000 0.941 377 N CB 1.584 40.099 38.487 0.046 0.000 1.123 377 N HN 0.568 nan 8.380 nan 0.000 0.486 378 E N 1.314 121.523 120.200 0.014 0.000 2.328 378 E HA 0.068 4.418 4.350 -0.000 0.000 0.265 378 E C 0.765 177.366 176.600 0.000 0.000 1.057 378 E CA -0.216 56.183 56.400 -0.001 0.000 0.916 378 E CB 0.385 30.058 29.700 -0.045 0.000 0.993 378 E HN 0.461 nan 8.360 nan 0.000 0.446 379 V N 1.923 121.843 119.914 0.009 0.000 3.604 379 V HA 0.304 4.424 4.120 -0.000 0.000 0.277 379 V C 0.116 176.213 176.094 0.006 0.000 1.399 379 V CA -0.354 61.952 62.300 0.010 0.000 1.034 379 V CB 0.669 32.503 31.823 0.019 0.000 0.824 379 V HN 0.325 nan 8.190 nan 0.000 0.439 380 V N 0.837 120.754 119.914 0.005 0.000 2.612 380 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 380 V C -0.638 175.458 176.094 0.004 0.000 1.059 380 V CA 0.015 62.318 62.300 0.006 0.000 0.886 380 V CB 1.975 33.804 31.823 0.009 0.000 1.007 380 V HN 0.404 nan 8.190 nan 0.000 0.426 381 T N 5.243 119.798 114.554 0.002 0.000 2.847 381 T HA 0.684 5.034 4.350 -0.000 0.000 0.291 381 T C -0.724 173.979 174.700 0.006 0.000 0.998 381 T CA -0.622 61.478 62.100 -0.000 0.000 0.967 381 T CB 1.502 70.363 68.868 -0.011 0.000 0.954 381 T HN 0.578 nan 8.240 nan 0.000 0.441 382 Q N 0.000 119.807 119.800 0.012 0.000 2.315 382 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 382 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 382 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481