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 3gv5_1_B DATA FIRST_RESID 28 DATA SEQUENCE RVIVHVDLDC FYAQVEXISN PELKDKPLGV QQKYLVVTCN YEARKLGVKK DATA SEQUENCE LXNVRDAKEK CPQLVLVNGE DLTRYREXSY KVTELLEEFS PVVERLGFDE DATA SEQUENCE NFVDLTEXVE KRLQQLQSDE LSAVTVSGHV YNNQSINLLD VLHIRLLVGS DATA SEQUENCE QIAAEXREAX YNQLGLTGCA GVASNKLLAK LVSGVFKPNQ QTVLLPESCQ DATA SEQUENCE HLIHSLNHIK EIPGIGYKTA KCLEALGINS VRDLQTFSPK ILEKELGISV DATA SEQUENCE AQRIQKLSFG EDNSPVILSG PPQSFSEEDS FKKCSSEVEA KNKIEELLAS DATA SEQUENCE LLNRVCQDGR KPHTVRLIIR RYSXXXXXGR ESRQCPIPSH VIQKLXXXNY DATA SEQUENCE DVXTPXVDIL XKLFRNXVNV KXPFHLTLLS VCFCNLK 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.315 176.300 0.026 0.000 0.893 28 R CA 0.000 56.111 56.100 0.019 0.000 0.921 28 R CB 0.000 30.307 30.300 0.011 0.000 0.687 29 V N 3.590 123.523 119.914 0.031 0.000 2.357 29 V HA 0.489 4.609 4.120 0.000 0.000 0.284 29 V C -0.301 175.819 176.094 0.043 0.000 1.018 29 V CA -0.653 61.668 62.300 0.036 0.000 0.841 29 V CB 1.359 33.203 31.823 0.035 0.000 0.991 29 V HN 0.434 nan 8.190 nan 0.000 0.437 30 I N 5.197 125.799 120.570 0.053 0.000 2.474 30 I HA 0.485 4.655 4.170 0.000 0.000 0.294 30 I C -0.131 176.050 176.117 0.106 0.000 1.005 30 I CA -0.718 60.633 61.300 0.085 0.000 1.113 30 I CB 1.883 39.935 38.000 0.086 0.000 1.289 30 I HN 0.346 nan 8.210 nan 0.000 0.436 31 V N 6.541 126.524 119.914 0.114 0.000 2.483 31 V HA 0.408 4.528 4.120 0.000 0.000 0.295 31 V C -0.579 175.604 176.094 0.148 0.000 1.035 31 V CA -0.401 61.954 62.300 0.091 0.000 0.896 31 V CB 1.710 33.533 31.823 -0.000 0.000 0.986 31 V HN 0.778 nan 8.190 nan 0.000 0.447 32 H N 5.797 124.860 119.070 -0.011 0.000 2.511 32 H HA 0.586 5.142 4.556 0.000 0.000 0.328 32 H C -1.566 173.646 175.328 -0.194 0.000 1.044 32 H CA -0.535 55.392 56.048 -0.202 0.000 1.212 32 H CB 1.837 31.466 29.762 -0.221 0.000 1.428 32 H HN 0.490 nan 8.280 nan 0.000 0.483 33 V N 5.782 125.295 119.914 -0.668 0.000 2.417 33 V HA 0.156 4.276 4.120 0.000 0.000 0.291 33 V C -0.042 175.640 176.094 -0.687 0.000 1.024 33 V CA -0.620 61.375 62.300 -0.507 0.000 0.861 33 V CB 1.612 33.240 31.823 -0.326 0.000 0.985 33 V HN 0.759 nan 8.190 nan 0.000 0.436 34 D N 4.259 124.381 120.400 -0.464 0.000 2.542 34 D HA 0.315 4.955 4.640 0.000 0.000 0.252 34 D C -0.885 175.316 176.300 -0.165 0.000 1.222 34 D CA -0.483 53.312 54.000 -0.341 0.000 0.895 34 D CB 1.800 42.474 40.800 -0.210 0.000 1.207 34 D HN 0.166 nan 8.370 nan 0.000 0.558 35 L N 3.186 124.314 121.223 -0.159 0.000 2.453 35 L HA 0.156 4.496 4.340 0.000 0.000 0.272 35 L C 0.633 177.543 176.870 0.067 0.000 1.182 35 L CA 0.165 54.981 54.840 -0.040 0.000 0.858 35 L CB 0.304 42.322 42.059 -0.067 0.000 1.120 35 L HN 0.330 nan 8.230 nan 0.000 0.474 36 D N 1.870 122.339 120.400 0.115 0.000 2.424 36 D HA 0.030 4.671 4.640 0.000 0.000 0.244 36 D C 0.869 177.315 176.300 0.242 0.000 1.134 36 D CA 0.041 54.150 54.000 0.182 0.000 0.881 36 D CB 0.427 41.309 40.800 0.136 0.000 1.191 36 D HN 0.845 nan 8.370 nan 0.000 0.445 37 C N 2.578 122.030 119.300 0.253 0.000 2.861 37 C HA -0.235 4.226 4.460 0.000 0.000 0.218 37 C C 1.726 176.801 174.990 0.142 0.000 1.428 37 C CA -0.828 58.273 59.018 0.139 0.000 2.251 37 C CB -2.881 24.926 27.740 0.112 0.000 1.469 37 C HN 0.651 nan 8.230 nan 0.000 0.408 38 F N 1.479 121.420 119.950 -0.015 0.000 2.046 38 F HA -0.060 4.467 4.527 0.000 0.000 0.297 38 F C 2.322 178.175 175.800 0.089 0.000 1.123 38 F CA 1.982 60.006 58.000 0.040 0.000 1.199 38 F CB -0.803 38.224 39.000 0.044 0.000 0.972 38 F HN 0.598 nan 8.300 nan 0.000 0.474 39 Y N -0.133 119.886 120.300 -0.468 0.000 2.151 39 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 39 Y C 2.691 178.357 175.900 -0.390 0.000 1.166 39 Y CA 0.541 58.134 58.100 -0.845 0.000 1.163 39 Y CB -0.806 37.154 38.460 -0.833 0.000 0.974 39 Y HN 0.224 nan 8.280 nan 0.000 0.511 40 A N -0.057 122.747 122.820 -0.027 0.000 1.933 40 A HA -0.244 4.076 4.320 0.000 0.000 0.218 40 A C 2.063 179.659 177.584 0.019 0.000 1.175 40 A CA 1.606 53.650 52.037 0.013 0.000 0.628 40 A CB -0.709 18.306 19.000 0.024 0.000 0.814 40 A HN 0.494 nan 8.150 nan 0.000 0.444 41 Q N -0.511 119.301 119.800 0.020 0.000 2.050 41 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 41 Q C 2.165 178.164 176.000 -0.003 0.000 0.980 41 Q CA 1.793 57.621 55.803 0.041 0.000 0.840 41 Q CB -0.264 28.536 28.738 0.105 0.000 0.898 41 Q HN 0.496 nan 8.270 nan 0.000 0.424 42 V N 1.273 121.131 119.914 -0.092 0.000 2.332 42 V HA -0.201 3.919 4.120 0.000 0.000 0.248 42 V C 1.210 177.312 176.094 0.013 0.000 1.055 42 V CA 1.282 63.545 62.300 -0.061 0.000 1.038 42 V CB -0.467 31.296 31.823 -0.100 0.000 0.651 42 V HN 0.323 nan 8.190 nan 0.000 0.450 46 S N 0.992 116.687 115.700 -0.008 0.000 2.399 46 S HA -0.093 4.377 4.470 0.000 0.000 0.231 46 S C 0.839 175.432 174.600 -0.011 0.000 1.022 46 S CA 1.455 59.645 58.200 -0.016 0.000 0.983 46 S CB -0.303 62.882 63.200 -0.026 0.000 0.803 46 S HN 0.510 nan 8.310 nan 0.000 0.480 47 N N 0.125 118.824 118.700 -0.002 0.000 2.710 47 N HA 0.151 4.891 4.740 0.000 0.000 0.244 47 N C -2.795 172.719 175.510 0.007 0.000 1.321 47 N CA -1.273 51.778 53.050 0.001 0.000 0.758 47 N CB 1.278 39.766 38.487 0.001 0.000 1.284 47 N HN -0.053 nan 8.380 nan 0.000 0.530 48 P HA -0.088 nan 4.420 nan 0.000 0.236 48 P C 0.396 177.705 177.300 0.014 0.000 1.172 48 P CA 0.769 63.876 63.100 0.012 0.000 0.759 48 P CB 0.336 32.041 31.700 0.008 0.000 0.843 49 E N -0.142 120.065 120.200 0.012 0.000 2.409 49 E HA -0.049 4.301 4.350 0.000 0.000 0.198 49 E C 1.832 178.442 176.600 0.016 0.000 1.024 49 E CA 0.626 57.033 56.400 0.013 0.000 0.861 49 E CB -0.521 29.184 29.700 0.009 0.000 0.788 49 E HN 0.432 nan 8.360 nan 0.000 0.521 50 L N 0.576 121.810 121.223 0.019 0.000 2.463 50 L HA 0.056 4.396 4.340 0.000 0.000 0.219 50 L C 2.265 179.152 176.870 0.029 0.000 1.088 50 L CA 0.295 55.149 54.840 0.023 0.000 0.849 50 L CB -0.130 41.943 42.059 0.024 0.000 1.012 50 L HN 0.053 nan 8.230 nan 0.000 0.468 51 K N -0.403 120.017 120.400 0.032 0.000 2.442 51 K HA -0.180 4.140 4.320 0.000 0.000 0.198 51 K C 0.952 177.578 176.600 0.043 0.000 1.042 51 K CA 1.552 57.864 56.287 0.042 0.000 0.958 51 K CB -0.162 32.365 32.500 0.045 0.000 0.766 51 K HN 0.092 nan 8.250 nan 0.000 0.474 52 D N 0.712 121.133 120.400 0.035 0.000 2.339 52 D HA 0.094 4.734 4.640 0.000 0.000 0.217 52 D C -0.586 175.734 176.300 0.032 0.000 1.050 52 D CA 0.166 54.186 54.000 0.034 0.000 0.856 52 D CB 0.396 41.212 40.800 0.028 0.000 0.922 52 D HN 0.084 nan 8.370 nan 0.000 0.518 53 K N 0.500 120.920 120.400 0.032 0.000 2.328 53 K HA 0.454 4.774 4.320 0.000 0.000 0.246 53 K C -2.578 174.040 176.600 0.030 0.000 0.955 53 K CA -2.310 53.993 56.287 0.028 0.000 0.817 53 K CB 1.886 34.400 32.500 0.023 0.000 1.208 53 K HN -0.143 nan 8.250 nan 0.000 0.432 54 P HA 0.033 nan 4.420 nan 0.000 0.267 54 P C -1.252 176.058 177.300 0.016 0.000 1.209 54 P CA -0.219 62.892 63.100 0.019 0.000 0.763 54 P CB 0.569 32.277 31.700 0.013 0.000 0.816 55 L N 3.697 124.929 121.223 0.014 0.000 2.408 55 L HA 0.833 5.173 4.340 0.000 0.000 0.268 55 L C -0.443 176.430 176.870 0.005 0.000 0.986 55 L CA -0.277 54.573 54.840 0.015 0.000 0.820 55 L CB 2.176 44.251 42.059 0.026 0.000 1.303 55 L HN 0.517 nan 8.230 nan 0.000 0.411 56 G N 3.283 112.087 108.800 0.008 0.000 2.519 56 G HA2 0.627 4.587 3.960 0.000 0.000 0.307 56 G HA3 0.627 4.587 3.960 0.000 0.000 0.307 56 G C -1.820 173.093 174.900 0.022 0.000 1.266 56 G CA -0.606 44.495 45.100 0.002 0.000 0.970 56 G HN 0.467 nan 8.290 nan 0.000 0.481 57 V N 1.370 121.302 119.914 0.030 0.000 2.370 57 V HA 0.416 4.536 4.120 0.000 0.000 0.283 57 V C 0.128 176.257 176.094 0.059 0.000 1.023 57 V CA -0.578 61.763 62.300 0.069 0.000 0.857 57 V CB 1.235 33.129 31.823 0.118 0.000 0.985 57 V HN 0.803 nan 8.190 nan 0.000 0.443 58 Q N 4.021 123.855 119.800 0.056 0.000 2.256 58 Q HA 0.536 4.876 4.340 0.000 0.000 0.257 58 Q C -1.064 174.957 176.000 0.036 0.000 0.936 58 Q CA -0.602 55.220 55.803 0.032 0.000 0.903 58 Q CB 1.616 30.371 28.738 0.028 0.000 1.263 58 Q HN 0.732 nan 8.270 nan 0.000 0.440 59 Q N 3.684 123.482 119.800 -0.004 0.000 2.303 59 Q HA 0.261 4.601 4.340 0.000 0.000 0.267 59 Q C -0.584 175.362 176.000 -0.090 0.000 1.011 59 Q CA -0.751 55.040 55.803 -0.021 0.000 0.740 59 Q CB 1.631 30.362 28.738 -0.012 0.000 1.250 59 Q HN 0.678 nan 8.270 nan 0.000 0.458 60 K N 0.057 120.438 120.400 -0.033 0.000 1.795 60 K HA -0.301 4.019 4.320 0.000 0.000 0.138 60 K C 0.874 177.489 176.600 0.025 0.000 1.027 60 K CA 2.500 58.785 56.287 -0.005 0.000 0.303 60 K CB -1.527 30.935 32.500 -0.064 0.000 0.699 60 K HN 0.902 nan 8.250 nan 0.000 0.789 61 Y N 0.908 121.220 120.300 0.021 0.000 2.485 61 Y HA 0.591 5.141 4.550 0.000 0.000 0.260 61 Y C 0.700 176.603 175.900 0.006 0.000 1.173 61 Y CA -0.621 57.487 58.100 0.014 0.000 1.252 61 Y CB 0.248 38.716 38.460 0.012 0.000 1.123 61 Y HN 0.164 nan 8.280 nan 0.000 0.524 62 L N 1.312 122.400 121.223 -0.225 0.000 2.334 62 L HA 0.510 4.850 4.340 0.000 0.000 0.276 62 L C -0.604 176.225 176.870 -0.068 0.000 1.014 62 L CA -1.466 53.289 54.840 -0.141 0.000 0.815 62 L CB 2.424 44.332 42.059 -0.251 0.000 1.268 62 L HN -0.184 nan 8.230 nan 0.000 0.428 63 V N 3.903 123.796 119.914 -0.035 0.000 2.338 63 V HA -0.009 4.111 4.120 0.000 0.000 0.255 63 V C 1.214 177.278 176.094 -0.050 0.000 1.082 63 V CA -0.192 62.092 62.300 -0.027 0.000 0.951 63 V CB 0.902 32.713 31.823 -0.019 0.000 1.102 63 V HN 0.740 nan 8.190 nan 0.000 0.489 64 V N 2.033 121.919 119.914 -0.048 0.000 2.427 64 V HA 0.015 4.135 4.120 0.000 0.000 0.248 64 V C 0.875 176.900 176.094 -0.115 0.000 1.051 64 V CA 1.984 64.236 62.300 -0.080 0.000 1.048 64 V CB -0.238 31.550 31.823 -0.060 0.000 0.666 64 V HN 0.760 nan 8.190 nan 0.000 0.456 65 T N -0.859 113.638 114.554 -0.095 0.000 2.762 65 T HA 0.656 5.006 4.350 0.000 0.000 0.301 65 T C -1.276 173.377 174.700 -0.079 0.000 1.299 65 T CA 0.042 62.071 62.100 -0.117 0.000 1.005 65 T CB 1.454 70.218 68.868 -0.173 0.000 1.377 65 T HN 1.131 nan 8.240 nan 0.000 0.504 66 C N 1.566 120.805 119.300 -0.100 0.000 3.288 66 C HA 0.774 5.234 4.460 0.000 0.000 0.318 66 C C 0.054 174.979 174.990 -0.109 0.000 1.356 66 C CA -1.275 57.694 59.018 -0.081 0.000 1.359 66 C CB 0.191 27.882 27.740 -0.081 0.000 1.688 66 C HN 1.177 nan 8.230 nan 0.000 0.467 67 N N -0.301 118.369 118.700 -0.050 0.000 2.327 67 N HA 0.245 4.985 4.740 0.000 0.000 0.257 67 N C 0.160 175.624 175.510 -0.077 0.000 1.281 67 N CA -0.392 52.657 53.050 -0.000 0.000 0.942 67 N CB 0.579 39.113 38.487 0.079 0.000 1.199 67 N HN 0.713 nan 8.380 nan 0.000 0.532 68 Y N -0.942 119.370 120.300 0.019 0.000 2.314 68 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 68 Y C 2.595 178.504 175.900 0.016 0.000 1.129 68 Y CA 1.057 59.167 58.100 0.017 0.000 1.201 68 Y CB -0.346 38.128 38.460 0.023 0.000 0.999 68 Y HN 0.749 nan 8.280 nan 0.000 0.541 69 E N 0.276 120.551 120.200 0.125 0.000 2.085 69 E HA -0.258 4.092 4.350 0.000 0.000 0.194 69 E C 2.337 178.954 176.600 0.028 0.000 0.994 69 E CA 1.338 57.781 56.400 0.071 0.000 0.801 69 E CB -0.203 29.534 29.700 0.061 0.000 0.743 69 E HN 0.390 nan 8.360 nan 0.000 0.453 70 A N 1.049 123.869 122.820 0.001 0.000 1.902 70 A HA -0.182 4.138 4.320 0.000 0.000 0.217 70 A C 2.174 179.730 177.584 -0.047 0.000 1.181 70 A CA 1.607 53.629 52.037 -0.025 0.000 0.623 70 A CB -0.502 18.476 19.000 -0.037 0.000 0.818 70 A HN 0.212 nan 8.150 nan 0.000 0.443 71 R N -0.505 119.939 120.500 -0.092 0.000 2.091 71 R HA -0.139 4.201 4.340 0.000 0.000 0.238 71 R C 2.040 178.318 176.300 -0.037 0.000 1.136 71 R CA 1.715 57.751 56.100 -0.106 0.000 0.959 71 R CB -0.263 29.901 30.300 -0.227 0.000 0.856 71 R HN 0.348 nan 8.270 nan 0.000 0.437 72 K N 0.523 120.925 120.400 0.002 0.000 2.280 72 K HA -0.068 4.252 4.320 0.000 0.000 0.202 72 K C 1.495 178.102 176.600 0.010 0.000 1.047 72 K CA 0.933 57.234 56.287 0.023 0.000 0.942 72 K CB 0.077 32.604 32.500 0.046 0.000 0.739 72 K HN 0.147 nan 8.250 nan 0.000 0.457 73 L N -1.277 119.947 121.223 0.002 0.000 2.592 73 L HA 0.200 4.541 4.340 0.000 0.000 0.227 73 L C 0.941 177.806 176.870 -0.007 0.000 1.127 73 L CA 0.284 55.125 54.840 0.000 0.000 0.884 73 L CB 0.280 42.340 42.059 0.002 0.000 1.065 73 L HN 0.401 nan 8.230 nan 0.000 0.457 74 G N -0.294 108.497 108.800 -0.015 0.000 2.159 74 G HA2 -0.224 3.736 3.960 0.000 0.000 0.227 74 G HA3 -0.224 3.736 3.960 0.000 0.000 0.227 74 G C 0.177 175.060 174.900 -0.028 0.000 0.986 74 G CA -0.163 44.925 45.100 -0.019 0.000 0.651 74 G HN 0.049 nan 8.290 nan 0.000 0.523 75 V N 0.738 120.630 119.914 -0.036 0.000 2.572 75 V HA 0.504 4.625 4.120 0.000 0.000 0.291 75 V C 0.653 176.708 176.094 -0.064 0.000 1.039 75 V CA 0.154 62.428 62.300 -0.044 0.000 1.055 75 V CB 1.356 33.153 31.823 -0.043 0.000 0.969 75 V HN 0.300 nan 8.190 nan 0.000 0.482 76 K N 3.389 123.754 120.400 -0.059 0.000 2.156 76 K HA 0.480 4.801 4.320 0.000 0.000 0.250 76 K C -0.171 176.382 176.600 -0.078 0.000 0.955 76 K CA -0.736 55.510 56.287 -0.069 0.000 0.855 76 K CB 1.113 33.581 32.500 -0.054 0.000 1.101 76 K HN 0.520 nan 8.250 nan 0.000 0.434 77 K N 2.208 122.552 120.400 -0.093 0.000 2.436 77 K HA 0.139 4.459 4.320 0.000 0.000 0.275 77 K C -0.165 176.385 176.600 -0.083 0.000 0.999 77 K CA 0.077 56.305 56.287 -0.099 0.000 0.980 77 K CB 0.020 32.455 32.500 -0.110 0.000 0.919 77 K HN 0.431 nan 8.250 nan 0.000 0.484 81 V N 1.543 121.514 119.914 0.095 0.000 2.469 81 V HA -0.142 3.978 4.120 0.000 0.000 0.251 81 V C 2.252 178.373 176.094 0.045 0.000 1.064 81 V CA 1.125 63.464 62.300 0.064 0.000 1.066 81 V CB -0.483 31.388 31.823 0.079 0.000 0.667 81 V HN 0.559 nan 8.190 nan 0.000 0.461 82 R N 0.710 121.237 120.500 0.045 0.000 2.066 82 R HA -0.083 4.257 4.340 0.000 0.000 0.232 82 R C 2.091 178.402 176.300 0.017 0.000 1.131 82 R CA 1.765 57.880 56.100 0.025 0.000 0.955 82 R CB -1.019 29.291 30.300 0.016 0.000 0.851 82 R HN 0.596 nan 8.270 nan 0.000 0.432 83 D N 0.776 121.187 120.400 0.018 0.000 2.117 83 D HA -0.081 4.559 4.640 0.000 0.000 0.197 83 D C 1.777 178.081 176.300 0.006 0.000 0.987 83 D CA 1.462 55.467 54.000 0.009 0.000 0.829 83 D CB -0.110 40.694 40.800 0.006 0.000 0.961 83 D HN 0.173 nan 8.370 nan 0.000 0.460 84 A N 0.948 123.774 122.820 0.009 0.000 1.972 84 A HA -0.164 4.157 4.320 0.000 0.000 0.219 84 A C 2.110 179.698 177.584 0.007 0.000 1.169 84 A CA 1.217 53.256 52.037 0.005 0.000 0.635 84 A CB -0.206 18.797 19.000 0.005 0.000 0.810 84 A HN -0.054 nan 8.150 nan 0.000 0.446 85 K N 0.134 120.541 120.400 0.011 0.000 2.062 85 K HA -0.116 4.205 4.320 0.000 0.000 0.205 85 K C 1.942 178.547 176.600 0.008 0.000 1.051 85 K CA 1.691 57.984 56.287 0.011 0.000 0.941 85 K CB -0.313 32.196 32.500 0.014 0.000 0.719 85 K HN 0.750 nan 8.250 nan 0.000 0.440 86 E N 0.375 120.579 120.200 0.007 0.000 2.072 86 E HA -0.209 4.141 4.350 0.000 0.000 0.191 86 E C 1.902 178.504 176.600 0.003 0.000 0.985 86 E CA 1.348 57.751 56.400 0.004 0.000 0.801 86 E CB 0.007 29.709 29.700 0.003 0.000 0.750 86 E HN 0.113 nan 8.360 nan 0.000 0.452 87 K N -0.374 120.026 120.400 0.001 0.000 2.116 87 K HA -0.038 4.282 4.320 0.000 0.000 0.203 87 K C 0.112 176.712 176.600 -0.000 0.000 1.052 87 K CA 1.207 57.493 56.287 -0.001 0.000 0.952 87 K CB 0.217 32.715 32.500 -0.004 0.000 0.729 87 K HN 0.177 nan 8.250 nan 0.000 0.446 88 C N 2.066 121.367 119.300 0.001 0.000 3.418 88 C HA 0.469 4.929 4.460 0.000 0.000 0.238 88 C C -2.118 172.875 174.990 0.004 0.000 1.205 88 C CA -1.934 57.085 59.018 0.002 0.000 1.376 88 C CB 0.986 28.725 27.740 -0.002 0.000 1.826 88 C HN 0.371 nan 8.230 nan 0.000 0.513 89 P HA -0.125 nan 4.420 nan 0.000 0.222 89 P C 0.935 178.240 177.300 0.008 0.000 1.147 89 P CA 1.443 64.547 63.100 0.007 0.000 0.790 89 P CB 0.252 31.956 31.700 0.007 0.000 0.780 90 Q N -0.545 119.259 119.800 0.008 0.000 2.436 90 Q HA 0.033 4.373 4.340 0.000 0.000 0.209 90 Q C 0.879 176.885 176.000 0.010 0.000 0.965 90 Q CA 0.079 55.887 55.803 0.009 0.000 0.910 90 Q CB -0.947 27.796 28.738 0.010 0.000 0.980 90 Q HN 0.185 nan 8.270 nan 0.000 0.491 91 L N 1.404 122.632 121.223 0.008 0.000 2.584 91 L HA 0.015 4.355 4.340 0.000 0.000 0.272 91 L C -0.615 176.262 176.870 0.011 0.000 1.195 91 L CA 0.149 54.993 54.840 0.008 0.000 0.920 91 L CB 0.507 42.569 42.059 0.004 0.000 1.173 91 L HN -0.083 nan 8.230 nan 0.000 0.489 92 V N 7.258 127.180 119.914 0.013 0.000 2.488 92 V HA 0.197 4.317 4.120 0.000 0.000 0.277 92 V C 0.407 176.511 176.094 0.017 0.000 1.046 92 V CA -0.340 61.969 62.300 0.015 0.000 0.986 92 V CB 0.886 32.718 31.823 0.017 0.000 0.989 92 V HN 0.561 nan 8.190 nan 0.000 0.475 93 L N 6.216 127.451 121.223 0.018 0.000 2.313 93 L HA 0.672 5.012 4.340 0.000 0.000 0.283 93 L C -0.370 176.515 176.870 0.026 0.000 1.013 93 L CA -0.702 54.151 54.840 0.022 0.000 0.816 93 L CB 1.912 43.984 42.059 0.022 0.000 1.236 93 L HN 0.608 nan 8.230 nan 0.000 0.419 94 V N 0.130 120.064 119.914 0.034 0.000 2.628 94 V HA 0.471 4.591 4.120 0.000 0.000 0.306 94 V C -0.337 175.785 176.094 0.047 0.000 1.045 94 V CA -0.945 61.377 62.300 0.036 0.000 0.905 94 V CB 1.770 33.617 31.823 0.039 0.000 0.997 94 V HN 0.758 nan 8.190 nan 0.000 0.436 95 N N 2.997 121.718 118.700 0.035 0.000 2.431 95 N HA 0.480 5.220 4.740 0.000 0.000 0.265 95 N C 0.870 176.410 175.510 0.051 0.000 1.184 95 N CA 0.649 53.722 53.050 0.038 0.000 0.943 95 N CB 1.153 39.652 38.487 0.020 0.000 1.080 95 N HN 1.127 nan 8.380 nan 0.000 0.477 96 G N 2.387 111.245 108.800 0.096 0.000 3.690 96 G HA2 0.033 3.993 3.960 0.000 0.000 0.283 96 G HA3 0.033 3.993 3.960 0.000 0.000 0.283 96 G C 0.616 175.592 174.900 0.128 0.000 1.057 96 G CA -0.250 44.953 45.100 0.171 0.000 0.821 96 G HN 0.648 nan 8.290 nan 0.000 0.526 97 E N 0.269 120.502 120.200 0.055 0.000 2.106 97 E HA -0.077 4.273 4.350 0.000 0.000 0.192 97 E C 0.435 177.043 176.600 0.013 0.000 0.984 97 E CA 0.449 56.875 56.400 0.043 0.000 0.806 97 E CB 0.204 29.923 29.700 0.032 0.000 0.750 97 E HN 0.277 nan 8.360 nan 0.000 0.458 98 D N 0.484 120.857 120.400 -0.046 0.000 2.336 98 D HA 0.013 4.653 4.640 0.000 0.000 0.249 98 D C 0.370 176.547 176.300 -0.205 0.000 1.213 98 D CA 0.068 54.014 54.000 -0.091 0.000 0.870 98 D CB 0.759 41.496 40.800 -0.105 0.000 1.076 98 D HN 0.037 nan 8.370 nan 0.000 0.483 99 L N 3.104 124.270 121.223 -0.095 0.000 2.612 99 L HA 0.012 4.352 4.340 0.000 0.000 0.230 99 L C 1.977 178.779 176.870 -0.114 0.000 1.140 99 L CA -0.011 54.788 54.840 -0.069 0.000 0.896 99 L CB -0.332 41.892 42.059 0.274 0.000 1.065 99 L HN 0.357 nan 8.230 nan 0.000 0.447 100 T N 0.046 114.504 114.554 -0.161 0.000 2.665 100 T HA -0.243 4.107 4.350 0.000 0.000 0.268 100 T C 2.083 176.691 174.700 -0.153 0.000 1.035 100 T CA 1.658 63.686 62.100 -0.119 0.000 1.151 100 T CB -0.130 68.669 68.868 -0.116 0.000 0.862 100 T HN 0.379 nan 8.240 nan 0.000 0.438 101 R N -0.381 119.939 120.500 -0.301 0.000 2.073 101 R HA -0.014 4.326 4.340 0.000 0.000 0.229 101 R C 2.448 178.669 176.300 -0.131 0.000 1.120 101 R CA 1.191 57.140 56.100 -0.251 0.000 0.967 101 R CB -0.385 29.715 30.300 -0.333 0.000 0.862 101 R HN 0.428 nan 8.270 nan 0.000 0.436 102 Y N 0.639 120.854 120.300 -0.141 0.000 2.128 102 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 102 Y C 2.418 178.360 175.900 0.069 0.000 1.154 102 Y CA 0.926 58.968 58.100 -0.096 0.000 1.149 102 Y CB -0.797 37.552 38.460 -0.184 0.000 0.976 102 Y HN 0.014 nan 8.280 nan 0.000 0.505 103 R N 0.822 121.376 120.500 0.090 0.000 2.073 103 R HA -0.113 4.227 4.340 0.000 0.000 0.234 103 R C 0.795 177.069 176.300 -0.043 0.000 1.134 103 R CA 1.055 57.003 56.100 -0.253 0.000 0.952 103 R CB -0.177 30.078 30.300 -0.075 0.000 0.850 103 R HN 0.389 nan 8.270 nan 0.000 0.433 107 Y N 2.494 122.749 120.300 -0.076 0.000 2.373 107 Y HA 0.225 4.775 4.550 0.000 0.000 0.293 107 Y C 2.273 178.164 175.900 -0.014 0.000 1.129 107 Y CA 1.677 59.747 58.100 -0.050 0.000 1.226 107 Y CB 0.054 38.483 38.460 -0.052 0.000 1.000 107 Y HN 0.270 nan 8.280 nan 0.000 0.549 108 K N -0.556 119.917 120.400 0.122 0.000 2.097 108 K HA -0.152 4.168 4.320 0.000 0.000 0.206 108 K C 1.962 178.597 176.600 0.058 0.000 1.049 108 K CA 1.425 57.765 56.287 0.088 0.000 0.933 108 K CB -0.343 32.205 32.500 0.080 0.000 0.717 108 K HN 0.108 nan 8.250 nan 0.000 0.442 109 V N 0.858 120.783 119.914 0.018 0.000 2.270 109 V HA -0.261 3.859 4.120 0.000 0.000 0.245 109 V C 2.623 178.703 176.094 -0.024 0.000 1.043 109 V CA 2.360 64.649 62.300 -0.018 0.000 1.014 109 V CB -0.630 31.140 31.823 -0.088 0.000 0.645 109 V HN 0.543 nan 8.190 nan 0.000 0.447 110 T N -0.888 113.633 114.554 -0.056 0.000 2.833 110 T HA -0.229 4.121 4.350 0.000 0.000 0.269 110 T C 1.646 176.381 174.700 0.057 0.000 1.054 110 T CA 2.033 64.120 62.100 -0.021 0.000 1.135 110 T CB -0.302 68.528 68.868 -0.062 0.000 0.869 110 T HN 0.637 nan 8.240 nan 0.000 0.466 111 E N 0.470 120.722 120.200 0.087 0.000 2.152 111 E HA 0.038 4.389 4.350 0.000 0.000 0.192 111 E C 2.227 178.884 176.600 0.096 0.000 0.983 111 E CA 0.586 57.046 56.400 0.100 0.000 0.818 111 E CB -0.197 29.566 29.700 0.105 0.000 0.758 111 E HN 0.354 nan 8.360 nan 0.000 0.467 112 L N 1.085 122.366 121.223 0.096 0.000 2.017 112 L HA -0.171 4.170 4.340 0.000 0.000 0.208 112 L C 2.036 179.041 176.870 0.225 0.000 1.073 112 L CA 1.605 56.524 54.840 0.132 0.000 0.745 112 L CB -0.440 41.690 42.059 0.118 0.000 0.894 112 L HN 0.250 nan 8.230 nan 0.000 0.432 113 L N -0.164 121.161 121.223 0.171 0.000 2.131 113 L HA -0.211 4.129 4.340 0.000 0.000 0.210 113 L C 2.361 179.383 176.870 0.253 0.000 1.092 113 L CA 1.116 56.071 54.840 0.191 0.000 0.759 113 L CB -0.446 41.629 42.059 0.028 0.000 0.903 113 L HN 0.321 nan 8.230 nan 0.000 0.435 114 E N 0.018 120.316 120.200 0.164 0.000 2.409 114 E HA -0.189 4.161 4.350 0.000 0.000 0.198 114 E C 1.773 178.444 176.600 0.119 0.000 1.024 114 E CA 0.479 56.958 56.400 0.131 0.000 0.861 114 E CB 0.049 29.808 29.700 0.098 0.000 0.788 114 E HN 0.536 nan 8.360 nan 0.000 0.521 115 E N -0.347 119.930 120.200 0.128 0.000 2.274 115 E HA -0.123 4.227 4.350 0.000 0.000 0.194 115 E C 1.222 177.772 176.600 -0.084 0.000 0.996 115 E CA 0.641 57.039 56.400 -0.004 0.000 0.840 115 E CB 0.054 29.703 29.700 -0.085 0.000 0.772 115 E HN 0.282 nan 8.360 nan 0.000 0.491 116 F N 0.070 120.032 119.950 0.019 0.000 2.317 116 F HA 0.110 4.637 4.527 0.000 0.000 0.293 116 F C 1.204 177.017 175.800 0.022 0.000 1.085 116 F CA 0.220 58.232 58.000 0.019 0.000 1.390 116 F CB 0.585 39.596 39.000 0.018 0.000 1.077 116 F HN -0.247 nan 8.300 nan 0.000 0.517 117 S N -0.565 115.262 115.700 0.213 0.000 2.533 117 S HA 0.335 4.805 4.470 0.000 0.000 0.271 117 S C -2.219 172.442 174.600 0.102 0.000 1.143 117 S CA -1.286 56.992 58.200 0.129 0.000 0.891 117 S CB 1.588 64.861 63.200 0.122 0.000 1.105 117 S HN -0.225 nan 8.310 nan 0.000 0.468 118 P HA 0.049 nan 4.420 nan 0.000 0.221 118 P C 0.123 177.464 177.300 0.068 0.000 1.150 118 P CA 0.617 63.756 63.100 0.064 0.000 0.800 118 P CB -0.008 31.721 31.700 0.048 0.000 0.787 119 V N 1.663 121.618 119.914 0.070 0.000 2.333 119 V HA 0.208 4.328 4.120 0.000 0.000 0.274 119 V C 0.059 176.203 176.094 0.082 0.000 1.028 119 V CA -0.410 61.931 62.300 0.069 0.000 0.851 119 V CB 1.692 33.550 31.823 0.057 0.000 1.000 119 V HN -0.232 nan 8.190 nan 0.000 0.456 120 V N 4.599 124.566 119.914 0.087 0.000 2.525 120 V HA 0.395 4.515 4.120 0.000 0.000 0.299 120 V C -0.207 175.951 176.094 0.106 0.000 1.034 120 V CA -0.711 61.645 62.300 0.094 0.000 0.863 120 V CB 2.013 33.881 31.823 0.076 0.000 0.999 120 V HN 0.916 nan 8.190 nan 0.000 0.423 121 E N 4.788 125.077 120.200 0.149 0.000 2.115 121 E HA 0.450 4.800 4.350 0.000 0.000 0.282 121 E C -0.221 176.492 176.600 0.187 0.000 0.987 121 E CA -0.665 55.844 56.400 0.182 0.000 0.797 121 E CB 0.864 30.704 29.700 0.233 0.000 1.086 121 E HN 0.544 nan 8.360 nan 0.000 0.397 122 R N 3.120 123.692 120.500 0.120 0.000 2.441 122 R HA 0.372 4.712 4.340 0.000 0.000 0.284 122 R C -0.806 175.561 176.300 0.111 0.000 1.070 122 R CA -0.641 55.494 56.100 0.058 0.000 1.047 122 R CB 0.758 31.064 30.300 0.010 0.000 1.016 122 R HN 0.363 nan 8.270 nan 0.000 0.477 123 L N 2.372 123.634 121.223 0.065 0.000 2.406 123 L HA 0.438 4.778 4.340 0.000 0.000 0.270 123 L C 0.190 177.089 176.870 0.049 0.000 0.982 123 L CA 0.575 55.471 54.840 0.094 0.000 0.843 123 L CB 1.487 43.631 42.059 0.143 0.000 1.225 123 L HN 0.870 nan 8.230 nan 0.000 0.412 124 G N 3.439 112.285 108.800 0.076 0.000 2.601 124 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 124 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 124 G C 0.305 175.337 174.900 0.220 0.000 1.289 124 G CA 0.362 45.511 45.100 0.082 0.000 0.920 124 G HN 0.454 nan 8.290 nan 0.000 0.571 125 F N 1.700 121.623 119.950 -0.044 0.000 2.664 125 F HA 0.201 4.728 4.527 0.000 0.000 0.296 125 F C 2.255 177.828 175.800 -0.379 0.000 1.125 125 F CA 1.439 59.387 58.000 -0.088 0.000 1.444 125 F CB 0.075 39.200 39.000 0.209 0.000 1.114 125 F HN 0.567 nan 8.300 nan 0.000 0.576 126 D N -1.232 119.050 120.400 -0.196 0.000 2.503 126 D HA 0.046 4.686 4.640 0.000 0.000 0.218 126 D C -0.113 175.978 176.300 -0.347 0.000 1.183 126 D CA 0.160 53.861 54.000 -0.498 0.000 0.827 126 D CB -0.056 40.444 40.800 -0.500 0.000 1.034 126 D HN 0.195 nan 8.370 nan 0.000 0.510 127 E N 0.217 120.267 120.200 -0.251 0.000 2.238 127 E HA 0.482 4.832 4.350 0.000 0.000 0.267 127 E C -0.703 175.725 176.600 -0.287 0.000 0.887 127 E CA -0.807 55.411 56.400 -0.303 0.000 0.769 127 E CB 1.766 31.378 29.700 -0.146 0.000 1.187 127 E HN 0.015 nan 8.360 nan 0.000 0.416 128 N N 1.982 120.442 118.700 -0.401 0.000 2.260 128 N HA 0.367 5.107 4.740 0.000 0.000 0.293 128 N C -1.434 173.890 175.510 -0.310 0.000 1.058 128 N CA -0.474 52.426 53.050 -0.251 0.000 0.824 128 N CB 1.580 39.961 38.487 -0.175 0.000 1.551 128 N HN 0.230 nan 8.380 nan 0.000 0.475 129 F N 0.581 120.549 119.950 0.030 0.000 2.458 129 F HA 0.583 5.110 4.527 0.000 0.000 0.330 129 F C 0.384 176.194 175.800 0.015 0.000 1.082 129 F CA -0.761 57.269 58.000 0.049 0.000 0.995 129 F CB 1.570 40.612 39.000 0.071 0.000 1.170 129 F HN -0.024 nan 8.300 nan 0.000 0.478 130 V N 1.125 121.161 119.914 0.204 0.000 2.760 130 V HA 0.264 4.384 4.120 0.000 0.000 0.309 130 V C -1.056 175.102 176.094 0.107 0.000 1.077 130 V CA -0.945 61.425 62.300 0.116 0.000 0.910 130 V CB 1.973 33.823 31.823 0.046 0.000 1.008 130 V HN 0.625 nan 8.190 nan 0.000 0.424 131 D N 3.507 123.957 120.400 0.084 0.000 2.380 131 D HA 0.328 4.968 4.640 0.000 0.000 0.230 131 D C 0.612 176.947 176.300 0.059 0.000 1.154 131 D CA -0.092 53.945 54.000 0.062 0.000 0.859 131 D CB 1.471 42.297 40.800 0.045 0.000 1.045 131 D HN 0.527 nan 8.370 nan 0.000 0.495 132 L N 3.118 124.373 121.223 0.053 0.000 2.592 132 L HA 0.011 4.351 4.340 0.000 0.000 0.227 132 L C 2.383 179.283 176.870 0.049 0.000 1.127 132 L CA 0.091 54.963 54.840 0.053 0.000 0.884 132 L CB -0.146 41.938 42.059 0.042 0.000 1.065 132 L HN 0.389 nan 8.230 nan 0.000 0.457 133 T N -1.605 112.974 114.554 0.043 0.000 2.867 133 T HA -0.118 4.232 4.350 0.000 0.000 0.268 133 T C 1.130 175.852 174.700 0.036 0.000 1.057 133 T CA 0.742 62.864 62.100 0.036 0.000 1.136 133 T CB 0.094 68.980 68.868 0.030 0.000 0.874 133 T HN 0.170 nan 8.240 nan 0.000 0.466 137 E N 1.353 121.572 120.200 0.032 0.000 2.110 137 E HA -0.254 4.096 4.350 0.000 0.000 0.193 137 E C 1.948 178.563 176.600 0.025 0.000 0.988 137 E CA 1.795 58.212 56.400 0.027 0.000 0.804 137 E CB 0.033 29.748 29.700 0.025 0.000 0.745 137 E HN 0.555 nan 8.360 nan 0.000 0.458 138 K N 0.214 120.630 120.400 0.027 0.000 2.026 138 K HA -0.133 4.187 4.320 0.000 0.000 0.208 138 K C 2.446 179.060 176.600 0.024 0.000 1.048 138 K CA 1.327 57.628 56.287 0.024 0.000 0.929 138 K CB -0.094 32.422 32.500 0.026 0.000 0.713 138 K HN 0.079 nan 8.250 nan 0.000 0.439 139 R N 0.613 121.130 120.500 0.029 0.000 2.096 139 R HA -0.076 4.264 4.340 0.000 0.000 0.235 139 R C 2.364 178.678 176.300 0.023 0.000 1.127 139 R CA 1.082 57.199 56.100 0.028 0.000 0.968 139 R CB -0.246 30.075 30.300 0.035 0.000 0.861 139 R HN 0.160 nan 8.270 nan 0.000 0.440 140 L N 0.362 121.599 121.223 0.024 0.000 2.093 140 L HA -0.192 4.149 4.340 0.000 0.000 0.208 140 L C 2.401 179.281 176.870 0.017 0.000 1.085 140 L CA 1.310 56.163 54.840 0.021 0.000 0.755 140 L CB -0.350 41.722 42.059 0.022 0.000 0.904 140 L HN 0.259 nan 8.230 nan 0.000 0.435 141 Q N -0.361 119.449 119.800 0.016 0.000 2.084 141 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 141 Q C 2.228 178.235 176.000 0.012 0.000 0.978 141 Q CA 1.511 57.322 55.803 0.013 0.000 0.844 141 Q CB -0.074 28.671 28.738 0.013 0.000 0.898 141 Q HN 0.543 nan 8.270 nan 0.000 0.426 142 Q N -0.118 119.690 119.800 0.013 0.000 2.230 142 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 142 Q C -0.105 175.902 176.000 0.011 0.000 0.963 142 Q CA 0.134 55.943 55.803 0.011 0.000 0.866 142 Q CB 0.143 28.889 28.738 0.012 0.000 0.931 142 Q HN 0.169 nan 8.270 nan 0.000 0.452 143 L N 1.217 122.448 121.223 0.012 0.000 2.506 143 L HA -0.066 4.274 4.340 0.000 0.000 0.281 143 L C 0.285 177.161 176.870 0.009 0.000 1.228 143 L CA 0.860 55.707 54.840 0.012 0.000 0.850 143 L CB 0.349 42.416 42.059 0.014 0.000 1.110 143 L HN 0.088 nan 8.230 nan 0.000 0.496 144 Q N 0.544 120.349 119.800 0.008 0.000 2.207 144 Q HA 0.316 4.656 4.340 0.000 0.000 0.237 144 Q C 1.018 177.022 176.000 0.006 0.000 0.998 144 Q CA 0.381 56.188 55.803 0.007 0.000 0.951 144 Q CB 1.651 30.393 28.738 0.006 0.000 1.213 144 Q HN 0.629 nan 8.270 nan 0.000 0.499 145 S N -0.192 115.511 115.700 0.005 0.000 2.356 145 S HA -0.154 4.316 4.470 0.000 0.000 0.223 145 S C 1.198 175.801 174.600 0.005 0.000 1.032 145 S CA 1.918 60.121 58.200 0.005 0.000 1.005 145 S CB -0.411 62.792 63.200 0.004 0.000 0.867 145 S HN 0.814 nan 8.310 nan 0.000 0.449 146 D N 0.729 121.131 120.400 0.004 0.000 2.183 146 D HA -0.130 4.511 4.640 0.000 0.000 0.203 146 D C 1.432 177.734 176.300 0.004 0.000 0.969 146 D CA 1.038 55.040 54.000 0.004 0.000 0.842 146 D CB -0.480 40.322 40.800 0.003 0.000 0.957 146 D HN 0.671 nan 8.370 nan 0.000 0.484 147 E N 0.575 120.778 120.200 0.005 0.000 2.499 147 E HA 0.015 4.365 4.350 0.000 0.000 0.199 147 E C 1.744 178.348 176.600 0.007 0.000 1.016 147 E CA -0.336 56.067 56.400 0.005 0.000 0.933 147 E CB -0.130 29.573 29.700 0.005 0.000 1.050 147 E HN 0.242 nan 8.360 nan 0.000 0.462 148 L N 1.116 122.344 121.223 0.008 0.000 2.395 148 L HA 0.006 4.346 4.340 0.000 0.000 0.218 148 L C 1.777 178.654 176.870 0.010 0.000 1.130 148 L CA 0.995 55.841 54.840 0.010 0.000 0.826 148 L CB -0.253 41.812 42.059 0.011 0.000 0.941 148 L HN -0.039 nan 8.230 nan 0.000 0.451 149 S N 0.793 116.498 115.700 0.008 0.000 2.369 149 S HA -0.227 4.244 4.470 0.000 0.000 0.225 149 S C 1.574 176.179 174.600 0.008 0.000 1.043 149 S CA 1.858 60.062 58.200 0.007 0.000 1.074 149 S CB -0.611 62.592 63.200 0.004 0.000 0.962 149 S HN 0.899 nan 8.310 nan 0.000 0.433 150 A N -1.470 121.354 122.820 0.006 0.000 3.686 150 A HA -0.080 4.240 4.320 0.000 0.000 0.220 150 A C 0.360 177.948 177.584 0.006 0.000 1.167 150 A CA 0.362 52.401 52.037 0.004 0.000 1.575 150 A CB -2.008 16.994 19.000 0.004 0.000 0.948 150 A HN 0.381 nan 8.150 nan 0.000 0.820 151 V N 0.775 120.695 119.914 0.010 0.000 2.644 151 V HA 0.732 4.852 4.120 0.000 0.000 0.295 151 V C 0.610 176.708 176.094 0.007 0.000 1.053 151 V CA 0.615 62.921 62.300 0.011 0.000 0.987 151 V CB 1.607 33.441 31.823 0.018 0.000 1.006 151 V HN 0.779 nan 8.190 nan 0.000 0.472 152 T N 2.561 117.116 114.554 0.001 0.000 2.916 152 T HA 0.522 4.873 4.350 0.000 0.000 0.298 152 T C -0.685 174.006 174.700 -0.016 0.000 1.031 152 T CA -0.528 61.566 62.100 -0.009 0.000 0.993 152 T CB 1.419 70.278 68.868 -0.014 0.000 1.045 152 T HN 0.659 nan 8.240 nan 0.000 0.454 153 V N 3.263 123.162 119.914 -0.025 0.000 2.763 153 V HA 0.486 4.606 4.120 0.000 0.000 0.306 153 V C 0.630 176.692 176.094 -0.054 0.000 1.059 153 V CA -0.384 61.893 62.300 -0.037 0.000 1.138 153 V CB 1.063 32.858 31.823 -0.048 0.000 0.940 153 V HN 0.836 nan 8.190 nan 0.000 0.489 154 S N 3.144 118.812 115.700 -0.054 0.000 2.566 154 S HA 0.729 5.199 4.470 0.000 0.000 0.324 154 S C 0.411 174.956 174.600 -0.092 0.000 1.081 154 S CA 0.570 58.727 58.200 -0.070 0.000 1.105 154 S CB 0.241 63.413 63.200 -0.047 0.000 0.981 154 S HN 2.071 nan 8.310 nan 0.000 0.464 155 G N 3.798 112.500 108.800 -0.163 0.000 2.568 155 G HA2 -0.157 3.803 3.960 0.000 0.000 0.222 155 G HA3 -0.157 3.803 3.960 0.000 0.000 0.222 155 G C -0.969 173.744 174.900 -0.312 0.000 1.321 155 G CA -0.600 44.349 45.100 -0.253 0.000 0.893 155 G HN 0.798 nan 8.290 nan 0.000 0.569 156 H N -1.353 117.625 119.070 -0.153 0.000 2.505 156 H HA 0.542 5.099 4.556 0.000 0.000 0.351 156 H C 0.412 175.723 175.328 -0.028 0.000 1.151 156 H CA -0.020 55.924 56.048 -0.174 0.000 1.339 156 H CB 1.498 31.031 29.762 -0.382 0.000 1.483 156 H HN 0.432 nan 8.280 nan 0.000 0.558 157 V N 3.373 123.355 119.914 0.113 0.000 2.370 157 V HA 0.007 4.127 4.120 0.000 0.000 0.279 157 V C -0.456 175.746 176.094 0.180 0.000 1.029 157 V CA -0.757 61.608 62.300 0.109 0.000 0.870 157 V CB 0.138 31.977 31.823 0.027 0.000 0.984 157 V HN 0.661 nan 8.190 nan 0.000 0.451 158 Y N 6.135 126.496 120.300 0.101 0.000 2.811 158 Y HA -0.031 4.519 4.550 0.000 0.000 0.334 158 Y C 1.318 177.240 175.900 0.037 0.000 1.247 158 Y CA 1.181 59.344 58.100 0.105 0.000 1.526 158 Y CB -0.026 38.473 38.460 0.065 0.000 1.284 158 Y HN 0.916 nan 8.280 nan 0.000 0.586 159 N N 3.334 121.576 118.700 -0.762 0.000 2.753 159 N HA -0.338 4.402 4.740 0.000 0.000 0.251 159 N C 0.016 175.354 175.510 -0.288 0.000 1.097 159 N CA 1.398 54.032 53.050 -0.694 0.000 0.786 159 N CB -1.310 36.604 38.487 -0.955 0.000 1.137 159 N HN 0.857 nan 8.380 nan 0.000 0.566 160 N N -1.673 116.951 118.700 -0.127 0.000 2.778 160 N HA -0.270 4.470 4.740 0.000 0.000 0.249 160 N C -0.399 175.083 175.510 -0.048 0.000 1.069 160 N CA 1.495 54.513 53.050 -0.053 0.000 0.831 160 N CB -1.141 37.320 38.487 -0.044 0.000 1.142 160 N HN 0.944 nan 8.380 nan 0.000 0.573 161 Q N 0.522 120.288 119.800 -0.057 0.000 2.364 161 Q HA 0.340 4.680 4.340 0.000 0.000 0.267 161 Q C 0.149 176.145 176.000 -0.006 0.000 0.999 161 Q CA -0.038 55.750 55.803 -0.026 0.000 0.886 161 Q CB 0.636 29.367 28.738 -0.013 0.000 1.243 161 Q HN 0.309 nan 8.270 nan 0.000 0.415 162 S N 2.848 118.557 115.700 0.016 0.000 2.545 162 S HA 0.384 4.854 4.470 0.000 0.000 0.275 162 S C -0.003 174.639 174.600 0.070 0.000 1.299 162 S CA -0.903 57.314 58.200 0.030 0.000 1.048 162 S CB 0.326 63.545 63.200 0.032 0.000 0.938 162 S HN 0.524 nan 8.310 nan 0.000 0.496 163 I N 2.943 123.550 120.570 0.063 0.000 2.496 163 I HA 0.168 4.338 4.170 0.000 0.000 0.285 163 I C 0.669 176.911 176.117 0.208 0.000 1.080 163 I CA -0.092 61.290 61.300 0.137 0.000 1.404 163 I CB 0.082 38.120 38.000 0.063 0.000 1.403 163 I HN 0.602 nan 8.210 nan 0.000 0.539 164 N N 6.164 125.101 118.700 0.395 0.000 2.558 164 N HA 0.214 4.954 4.740 0.000 0.000 0.233 164 N C 0.614 176.172 175.510 0.081 0.000 1.038 164 N CA -0.116 53.002 53.050 0.114 0.000 0.934 164 N CB 0.630 39.062 38.487 -0.093 0.000 1.175 164 N HN 0.617 nan 8.380 nan 0.000 0.512 165 L N 2.345 123.608 121.223 0.066 0.000 2.551 165 L HA -0.106 4.234 4.340 0.000 0.000 0.230 165 L C 1.149 178.031 176.870 0.020 0.000 1.163 165 L CA 0.570 55.439 54.840 0.048 0.000 0.826 165 L CB 0.045 42.124 42.059 0.033 0.000 0.943 165 L HN 0.478 nan 8.230 nan 0.000 0.452 166 L N -1.479 119.739 121.223 -0.007 0.000 2.616 166 L HA 0.158 4.498 4.340 0.000 0.000 0.229 166 L C 0.507 177.347 176.870 -0.049 0.000 1.110 166 L CA 0.569 55.395 54.840 -0.023 0.000 0.884 166 L CB -0.219 41.824 42.059 -0.027 0.000 1.115 166 L HN 0.022 nan 8.230 nan 0.000 0.481 167 D N -0.682 119.665 120.400 -0.088 0.000 2.313 167 D HA 0.028 4.668 4.640 0.000 0.000 0.239 167 D C 1.293 177.571 176.300 -0.037 0.000 1.142 167 D CA 0.086 53.999 54.000 -0.146 0.000 0.847 167 D CB 1.998 42.517 40.800 -0.468 0.000 1.082 167 D HN -0.115 nan 8.370 nan 0.000 0.480 168 V N 5.439 125.343 119.914 -0.017 0.000 2.282 168 V HA -0.248 3.872 4.120 0.000 0.000 0.249 168 V C 2.167 178.293 176.094 0.053 0.000 1.057 168 V CA 1.774 64.085 62.300 0.019 0.000 1.032 168 V CB -0.338 31.492 31.823 0.012 0.000 0.645 168 V HN 0.639 nan 8.190 nan 0.000 0.447 169 L N -0.887 120.376 121.223 0.066 0.000 2.083 169 L HA -0.157 4.183 4.340 0.000 0.000 0.209 169 L C 2.587 179.575 176.870 0.197 0.000 1.083 169 L CA 1.758 56.667 54.840 0.116 0.000 0.752 169 L CB -1.037 41.094 42.059 0.120 0.000 0.899 169 L HN 0.393 nan 8.230 nan 0.000 0.433 170 H N -0.074 119.007 119.070 0.018 0.000 2.321 170 H HA -0.120 4.436 4.556 0.000 0.000 0.300 170 H C 2.279 177.617 175.328 0.018 0.000 1.087 170 H CA 1.282 57.342 56.048 0.020 0.000 1.319 170 H CB -0.139 29.634 29.762 0.018 0.000 1.379 170 H HN 0.077 nan 8.280 nan 0.000 0.501 171 I N 0.655 121.316 120.570 0.151 0.000 2.208 171 I HA -0.251 3.919 4.170 0.000 0.000 0.245 171 I C 2.374 178.528 176.117 0.061 0.000 1.097 171 I CA 1.254 62.603 61.300 0.082 0.000 1.363 171 I CB -0.741 37.293 38.000 0.058 0.000 1.051 171 I HN 0.263 nan 8.210 nan 0.000 0.413 172 R N 0.267 120.805 120.500 0.064 0.000 2.073 172 R HA -0.143 4.197 4.340 0.000 0.000 0.234 172 R C 2.359 178.684 176.300 0.042 0.000 1.134 172 R CA 1.207 57.336 56.100 0.049 0.000 0.952 172 R CB -0.413 29.916 30.300 0.049 0.000 0.850 172 R HN 0.330 nan 8.270 nan 0.000 0.433 173 L N 0.675 121.923 121.223 0.042 0.000 2.141 173 L HA -0.167 4.173 4.340 0.000 0.000 0.209 173 L C 2.408 179.286 176.870 0.014 0.000 1.094 173 L CA 0.958 55.811 54.840 0.023 0.000 0.763 173 L CB -0.368 41.694 42.059 0.005 0.000 0.908 173 L HN 0.200 nan 8.230 nan 0.000 0.437 174 L N -1.061 120.171 121.223 0.016 0.000 2.027 174 L HA -0.182 4.158 4.340 0.000 0.000 0.206 174 L C 2.590 179.467 176.870 0.013 0.000 1.074 174 L CA 0.951 55.797 54.840 0.010 0.000 0.745 174 L CB -0.646 41.423 42.059 0.016 0.000 0.898 174 L HN 0.088 nan 8.230 nan 0.000 0.433 175 V N 0.553 120.480 119.914 0.022 0.000 2.287 175 V HA -0.251 3.869 4.120 0.000 0.000 0.248 175 V C 2.711 178.819 176.094 0.023 0.000 1.053 175 V CA 2.068 64.383 62.300 0.025 0.000 1.027 175 V CB -1.403 30.439 31.823 0.031 0.000 0.646 175 V HN 0.589 nan 8.190 nan 0.000 0.447 176 G N 0.333 109.146 108.800 0.022 0.000 2.513 176 G HA2 -0.370 3.590 3.960 0.000 0.000 0.219 176 G HA3 -0.370 3.590 3.960 0.000 0.000 0.219 176 G C 1.896 176.798 174.900 0.002 0.000 1.160 176 G CA 1.780 46.889 45.100 0.016 0.000 0.767 176 G HN 0.668 nan 8.290 nan 0.000 0.571 177 S N 0.153 115.854 115.700 0.001 0.000 2.368 177 S HA -0.181 4.289 4.470 0.000 0.000 0.225 177 S C 2.242 176.833 174.600 -0.016 0.000 1.030 177 S CA 1.790 59.984 58.200 -0.009 0.000 0.999 177 S CB -0.491 62.703 63.200 -0.009 0.000 0.844 177 S HN 0.571 nan 8.310 nan 0.000 0.459 178 Q N 0.711 120.507 119.800 -0.005 0.000 2.084 178 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 178 Q C 2.310 178.315 176.000 0.008 0.000 0.978 178 Q CA 1.855 57.659 55.803 0.001 0.000 0.844 178 Q CB -0.478 28.268 28.738 0.013 0.000 0.898 178 Q HN 0.638 nan 8.270 nan 0.000 0.426 179 I N 0.599 121.175 120.570 0.011 0.000 2.179 179 I HA -0.291 3.879 4.170 0.000 0.000 0.242 179 I C 2.444 178.501 176.117 -0.099 0.000 1.088 179 I CA 1.009 62.311 61.300 0.005 0.000 1.357 179 I CB -0.436 37.580 38.000 0.026 0.000 1.051 179 I HN 0.166 nan 8.210 nan 0.000 0.409 180 A N 0.747 123.510 122.820 -0.094 0.000 1.908 180 A HA -0.225 4.095 4.320 0.000 0.000 0.218 180 A C 2.540 180.056 177.584 -0.113 0.000 1.181 180 A CA 2.049 54.010 52.037 -0.127 0.000 0.627 180 A CB -0.907 18.048 19.000 -0.075 0.000 0.818 180 A HN 0.452 nan 8.150 nan 0.000 0.445 181 A N -0.044 122.737 122.820 -0.065 0.000 1.877 181 A HA -0.071 4.249 4.320 0.000 0.000 0.216 181 A C 1.251 178.820 177.584 -0.025 0.000 1.186 181 A CA 1.205 53.215 52.037 -0.045 0.000 0.620 181 A CB -0.478 18.502 19.000 -0.032 0.000 0.822 181 A HN 0.683 nan 8.150 nan 0.000 0.443 185 E N 2.168 122.399 120.200 0.051 0.000 2.077 185 E HA 0.003 4.353 4.350 0.000 0.000 0.193 185 E C 0.864 177.550 176.600 0.143 0.000 0.989 185 E CA 1.166 57.621 56.400 0.092 0.000 0.800 185 E CB 0.085 29.827 29.700 0.071 0.000 0.746 185 E HN 0.323 nan 8.360 nan 0.000 0.452 189 N N 0.990 119.780 118.700 0.151 0.000 2.188 189 N HA -0.105 4.635 4.740 0.000 0.000 0.184 189 N C 1.228 176.740 175.510 0.002 0.000 1.018 189 N CA 2.069 55.166 53.050 0.078 0.000 0.858 189 N CB -0.093 38.459 38.487 0.108 0.000 0.989 189 N HN 0.643 nan 8.380 nan 0.000 0.426 190 Q N -0.545 119.266 119.800 0.017 0.000 2.297 190 Q HA 0.238 4.579 4.340 0.000 0.000 0.203 190 Q C 1.419 177.412 176.000 -0.011 0.000 0.931 190 Q CA 0.504 56.314 55.803 0.012 0.000 0.885 190 Q CB 0.650 29.412 28.738 0.039 0.000 0.991 190 Q HN 0.278 nan 8.270 nan 0.000 0.498 191 L N -1.720 119.489 121.223 -0.024 0.000 2.878 191 L HA 0.337 4.677 4.340 0.000 0.000 0.253 191 L C 0.885 177.708 176.870 -0.078 0.000 1.135 191 L CA 0.313 55.140 54.840 -0.021 0.000 0.943 191 L CB 0.756 42.832 42.059 0.028 0.000 1.307 191 L HN 0.334 nan 8.230 nan 0.000 0.545 192 G N 1.665 110.342 108.800 -0.205 0.000 2.160 192 G HA2 -0.274 3.686 3.960 0.000 0.000 0.251 192 G HA3 -0.274 3.686 3.960 0.000 0.000 0.251 192 G C 0.016 174.783 174.900 -0.221 0.000 1.008 192 G CA 0.138 45.005 45.100 -0.388 0.000 0.724 192 G HN 0.214 nan 8.290 nan 0.000 0.514 193 L N 0.122 121.315 121.223 -0.051 0.000 2.322 193 L HA 0.699 5.039 4.340 0.000 0.000 0.279 193 L C 0.554 177.547 176.870 0.204 0.000 1.036 193 L CA -0.625 54.275 54.840 0.100 0.000 0.807 193 L CB 2.098 44.234 42.059 0.128 0.000 1.226 193 L HN 0.151 nan 8.230 nan 0.000 0.433 194 T N 1.395 116.072 114.554 0.205 0.000 2.855 194 T HA 0.807 5.158 4.350 0.000 0.000 0.281 194 T C -0.203 174.554 174.700 0.095 0.000 1.007 194 T CA -0.311 61.895 62.100 0.176 0.000 1.009 194 T CB 1.560 70.529 68.868 0.168 0.000 0.983 194 T HN 0.817 nan 8.240 nan 0.000 0.455 195 G N 1.143 109.967 108.800 0.040 0.000 2.645 195 G HA2 0.541 4.501 3.960 0.000 0.000 0.292 195 G HA3 0.541 4.501 3.960 0.000 0.000 0.292 195 G C -1.182 173.704 174.900 -0.025 0.000 1.415 195 G CA -0.464 44.635 45.100 -0.002 0.000 0.785 195 G HN 0.919 nan 8.290 nan 0.000 0.483 196 C N -0.496 118.780 119.300 -0.040 0.000 2.401 196 C HA 0.978 5.439 4.460 0.000 0.000 0.356 196 C C 0.696 175.650 174.990 -0.059 0.000 1.192 196 C CA 0.123 59.127 59.018 -0.023 0.000 2.028 196 C CB 1.001 28.748 27.740 0.012 0.000 2.344 196 C HN 1.137 nan 8.230 nan 0.000 0.525 197 A N 0.504 123.310 122.820 -0.024 0.000 2.435 197 A HA 0.895 5.215 4.320 0.000 0.000 0.304 197 A C -0.479 177.123 177.584 0.030 0.000 1.064 197 A CA -0.232 51.782 52.037 -0.038 0.000 0.727 197 A CB 1.248 20.212 19.000 -0.060 0.000 1.284 197 A HN 1.268 nan 8.150 nan 0.000 0.415 198 G N -0.081 108.750 108.800 0.051 0.000 2.590 198 G HA2 0.573 4.533 3.960 0.000 0.000 0.310 198 G HA3 0.573 4.533 3.960 0.000 0.000 0.310 198 G C -1.320 173.622 174.900 0.071 0.000 1.347 198 G CA -0.418 44.730 45.100 0.080 0.000 0.963 198 G HN 0.909 nan 8.290 nan 0.000 0.494 199 V N 1.103 121.050 119.914 0.055 0.000 2.448 199 V HA 0.882 5.003 4.120 0.000 0.000 0.295 199 V C 0.366 176.483 176.094 0.039 0.000 1.025 199 V CA -0.039 62.288 62.300 0.046 0.000 0.859 199 V CB 0.721 32.561 31.823 0.029 0.000 0.988 199 V HN 1.294 nan 8.190 nan 0.000 0.431 200 A N 3.226 126.072 122.820 0.043 0.000 2.515 200 A HA 0.699 5.019 4.320 0.000 0.000 0.299 200 A C 0.648 178.250 177.584 0.030 0.000 1.179 200 A CA 0.253 52.306 52.037 0.027 0.000 0.656 200 A CB 0.956 19.963 19.000 0.011 0.000 1.306 200 A HN 1.047 nan 8.150 nan 0.000 0.459 201 S N -0.375 115.337 115.700 0.019 0.000 2.527 201 S HA 0.165 4.636 4.470 0.000 0.000 0.222 201 S C 0.399 175.004 174.600 0.008 0.000 0.985 201 S CA 1.081 59.292 58.200 0.018 0.000 0.921 201 S CB -0.753 62.458 63.200 0.018 0.000 0.772 201 S HN 1.547 nan 8.310 nan 0.000 0.529 202 N N -0.424 118.277 118.700 0.003 0.000 2.934 202 N HA 0.368 5.109 4.740 0.000 0.000 0.253 202 N C -0.242 175.252 175.510 -0.027 0.000 1.466 202 N CA -1.044 51.992 53.050 -0.022 0.000 0.858 202 N CB 0.743 39.210 38.487 -0.033 0.000 1.459 202 N HN -0.155 nan 8.380 nan 0.000 0.532 203 K N -0.389 119.942 120.400 -0.114 0.000 2.025 203 K HA 0.044 4.364 4.320 0.000 0.000 0.207 203 K C 1.504 178.075 176.600 -0.049 0.000 1.049 203 K CA 0.942 57.100 56.287 -0.215 0.000 0.933 203 K CB -0.347 31.741 32.500 -0.688 0.000 0.714 203 K HN 0.459 nan 8.250 nan 0.000 0.438 204 L N 1.434 122.609 121.223 -0.079 0.000 1.997 204 L HA -0.256 4.084 4.340 0.000 0.000 0.216 204 L C 2.059 178.913 176.870 -0.027 0.000 1.074 204 L CA 1.840 56.656 54.840 -0.041 0.000 0.763 204 L CB -0.391 41.641 42.059 -0.045 0.000 0.890 204 L HN 0.294 nan 8.230 nan 0.000 0.434 205 L N -0.497 120.711 121.223 -0.025 0.000 2.056 205 L HA -0.142 4.198 4.340 0.000 0.000 0.207 205 L C 2.874 179.730 176.870 -0.024 0.000 1.078 205 L CA 1.002 55.818 54.840 -0.040 0.000 0.749 205 L CB -0.735 41.301 42.059 -0.038 0.000 0.901 205 L HN 0.315 nan 8.230 nan 0.000 0.433 206 A N 0.438 123.283 122.820 0.041 0.000 1.908 206 A HA -0.272 4.048 4.320 0.000 0.000 0.218 206 A C 2.393 180.017 177.584 0.066 0.000 1.181 206 A CA 2.164 54.259 52.037 0.097 0.000 0.627 206 A CB -0.426 18.700 19.000 0.211 0.000 0.818 206 A HN 0.361 nan 8.150 nan 0.000 0.445 207 K N -0.391 119.991 120.400 -0.029 0.000 2.103 207 K HA 0.052 4.372 4.320 0.000 0.000 0.204 207 K C 1.821 178.319 176.600 -0.171 0.000 1.052 207 K CA 0.950 57.009 56.287 -0.380 0.000 0.945 207 K CB -0.277 31.912 32.500 -0.517 0.000 0.722 207 K HN 0.442 nan 8.250 nan 0.000 0.443 208 L N 0.456 121.619 121.223 -0.101 0.000 2.083 208 L HA -0.126 4.214 4.340 0.000 0.000 0.209 208 L C 2.333 179.146 176.870 -0.096 0.000 1.083 208 L CA 0.691 55.476 54.840 -0.091 0.000 0.752 208 L CB -0.181 41.820 42.059 -0.098 0.000 0.899 208 L HN 0.114 nan 8.230 nan 0.000 0.433 209 V N -0.869 118.989 119.914 -0.093 0.000 3.052 209 V HA -0.128 3.992 4.120 0.000 0.000 0.254 209 V C 2.488 178.595 176.094 0.023 0.000 1.100 209 V CA 1.345 63.590 62.300 -0.092 0.000 1.112 209 V CB 0.283 32.023 31.823 -0.139 0.000 0.738 209 V HN 0.613 nan 8.190 nan 0.000 0.469 210 S N 0.200 115.939 115.700 0.065 0.000 2.419 210 S HA -0.053 4.417 4.470 0.000 0.000 0.233 210 S C 1.785 176.440 174.600 0.092 0.000 1.016 210 S CA 1.310 59.577 58.200 0.112 0.000 0.974 210 S CB -0.542 62.787 63.200 0.215 0.000 0.786 210 S HN 0.627 nan 8.310 nan 0.000 0.492 211 G N 0.351 109.188 108.800 0.062 0.000 3.189 211 G HA2 0.314 4.274 3.960 0.000 0.000 0.225 211 G HA3 0.314 4.274 3.960 0.000 0.000 0.225 211 G C 1.032 175.932 174.900 0.000 0.000 1.159 211 G CA 0.192 45.317 45.100 0.042 0.000 0.763 211 G HN 0.405 nan 8.290 nan 0.000 0.549 212 V N 0.102 120.011 119.914 -0.009 0.000 2.343 212 V HA 0.053 4.173 4.120 0.000 0.000 0.247 212 V C 0.640 176.501 176.094 -0.388 0.000 1.051 212 V CA 1.137 63.350 62.300 -0.145 0.000 1.036 212 V CB -0.474 31.328 31.823 -0.035 0.000 0.654 212 V HN 0.277 nan 8.190 nan 0.000 0.451 213 F N 0.468 120.376 119.950 -0.070 0.000 2.427 213 F HA 0.586 5.113 4.527 0.000 0.000 0.348 213 F C 0.207 175.966 175.800 -0.070 0.000 1.125 213 F CA -0.513 57.402 58.000 -0.141 0.000 0.989 213 F CB 1.176 39.941 39.000 -0.392 0.000 1.165 213 F HN -0.149 nan 8.300 nan 0.000 0.442 214 K N 4.204 124.656 120.400 0.086 0.000 2.469 214 K HA 0.526 4.847 4.320 0.000 0.000 0.254 214 K C -2.763 173.777 176.600 -0.099 0.000 0.939 214 K CA -1.768 54.526 56.287 0.011 0.000 0.812 214 K CB 2.901 35.440 32.500 0.065 0.000 1.301 214 K HN 0.285 nan 8.250 nan 0.000 0.433 215 P HA 0.195 nan 4.420 nan 0.000 0.283 215 P C -0.459 176.744 177.300 -0.162 0.000 1.278 215 P CA -0.418 62.472 63.100 -0.350 0.000 0.834 215 P CB 0.414 31.619 31.700 -0.825 0.000 1.150 216 N N -0.728 117.914 118.700 -0.096 0.000 2.725 216 N HA -0.183 4.557 4.740 0.000 0.000 0.251 216 N C -0.905 174.591 175.510 -0.024 0.000 1.031 216 N CA 1.054 54.072 53.050 -0.054 0.000 0.720 216 N CB -1.102 37.342 38.487 -0.072 0.000 0.930 216 N HN 0.518 nan 8.380 nan 0.000 0.543 217 Q N -0.599 119.215 119.800 0.022 0.000 2.605 217 Q HA 0.555 4.895 4.340 0.000 0.000 0.296 217 Q C -0.826 175.233 176.000 0.098 0.000 1.056 217 Q CA -0.954 54.899 55.803 0.083 0.000 0.778 217 Q CB 1.748 30.599 28.738 0.190 0.000 1.497 217 Q HN 0.446 nan 8.270 nan 0.000 0.443 218 Q N -0.540 119.345 119.800 0.141 0.000 2.379 218 Q HA 0.725 5.065 4.340 0.000 0.000 0.278 218 Q C -1.377 174.746 176.000 0.205 0.000 1.068 218 Q CA -0.850 55.028 55.803 0.124 0.000 0.816 218 Q CB 2.492 31.252 28.738 0.038 0.000 1.387 218 Q HN 0.537 nan 8.270 nan 0.000 0.413 219 T N -0.409 114.260 114.554 0.192 0.000 2.900 219 T HA 0.573 4.923 4.350 0.000 0.000 0.295 219 T C -1.512 173.271 174.700 0.139 0.000 1.044 219 T CA -0.650 61.584 62.100 0.224 0.000 0.995 219 T CB 1.969 71.068 68.868 0.385 0.000 1.072 219 T HN 0.614 nan 8.240 nan 0.000 0.473 220 V N 6.170 126.159 119.914 0.125 0.000 2.495 220 V HA 0.617 4.737 4.120 0.000 0.000 0.298 220 V C -0.644 175.503 176.094 0.087 0.000 1.031 220 V CA -1.116 61.228 62.300 0.073 0.000 0.871 220 V CB 1.297 33.138 31.823 0.030 0.000 0.988 220 V HN 0.962 nan 8.190 nan 0.000 0.432 221 L N 7.871 129.123 121.223 0.048 0.000 2.260 221 L HA 0.501 4.841 4.340 0.000 0.000 0.289 221 L C -0.671 176.204 176.870 0.010 0.000 1.057 221 L CA -0.294 54.569 54.840 0.038 0.000 0.811 221 L CB 1.109 43.142 42.059 -0.043 0.000 1.184 221 L HN 0.663 nan 8.230 nan 0.000 0.429 222 L N 6.957 128.181 121.223 0.001 0.000 2.357 222 L HA 0.325 4.665 4.340 0.000 0.000 0.273 222 L C -1.440 175.445 176.870 0.024 0.000 1.080 222 L CA -1.675 53.118 54.840 -0.078 0.000 0.803 222 L CB 0.824 42.726 42.059 -0.262 0.000 1.174 222 L HN 0.433 nan 8.230 nan 0.000 0.443 223 P HA -0.158 nan 4.420 nan 0.000 0.218 223 P C 0.892 178.245 177.300 0.088 0.000 1.149 223 P CA 0.947 64.097 63.100 0.082 0.000 0.817 223 P CB 0.124 31.885 31.700 0.102 0.000 0.785 224 E N -0.056 120.212 120.200 0.112 0.000 2.409 224 E HA -0.067 4.283 4.350 0.000 0.000 0.198 224 E C 1.057 177.715 176.600 0.096 0.000 1.024 224 E CA 1.169 57.627 56.400 0.097 0.000 0.861 224 E CB -0.891 28.871 29.700 0.104 0.000 0.788 224 E HN 0.365 nan 8.360 nan 0.000 0.521 225 S N -0.309 115.460 115.700 0.115 0.000 2.593 225 S HA 0.098 4.568 4.470 0.000 0.000 0.236 225 S C 1.695 176.412 174.600 0.195 0.000 0.991 225 S CA -0.014 58.291 58.200 0.176 0.000 0.963 225 S CB -0.457 62.864 63.200 0.203 0.000 0.865 225 S HN 0.390 nan 8.310 nan 0.000 0.488 226 C N 1.736 121.091 119.300 0.091 0.000 2.432 226 C HA -0.086 4.374 4.460 0.000 0.000 0.277 226 C C 2.595 177.581 174.990 -0.007 0.000 1.249 226 C CA 1.518 60.551 59.018 0.025 0.000 1.725 226 C CB -1.113 26.635 27.740 0.013 0.000 2.028 226 C HN 0.540 nan 8.230 nan 0.000 0.477 227 Q N -0.320 119.463 119.800 -0.029 0.000 2.124 227 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 227 Q C 1.955 177.747 176.000 -0.347 0.000 0.977 227 Q CA 2.250 57.932 55.803 -0.202 0.000 0.850 227 Q CB -0.756 27.880 28.738 -0.169 0.000 0.901 227 Q HN 0.950 nan 8.270 nan 0.000 0.429 228 H N -0.902 118.102 119.070 -0.110 0.000 2.387 228 H HA -0.119 4.437 4.556 0.000 0.000 0.299 228 H C 1.657 177.069 175.328 0.139 0.000 1.090 228 H CA 1.348 57.433 56.048 0.062 0.000 1.332 228 H CB -0.035 29.828 29.762 0.169 0.000 1.386 228 H HN 0.233 nan 8.280 nan 0.000 0.516 229 L N 0.927 122.300 121.223 0.249 0.000 2.017 229 L HA -0.110 4.230 4.340 0.000 0.000 0.208 229 L C 2.287 179.143 176.870 -0.023 0.000 1.073 229 L CA 1.879 56.750 54.840 0.052 0.000 0.745 229 L CB -0.744 41.156 42.059 -0.265 0.000 0.894 229 L HN 0.631 nan 8.230 nan 0.000 0.432 230 I N -4.152 116.377 120.570 -0.068 0.000 2.546 230 I HA -0.183 3.987 4.170 0.000 0.000 0.255 230 I C 2.202 178.318 176.117 -0.001 0.000 1.163 230 I CA 1.144 62.407 61.300 -0.061 0.000 1.457 230 I CB -0.889 37.063 38.000 -0.079 0.000 1.092 230 I HN 0.179 nan 8.210 nan 0.000 0.434 231 H N 1.629 120.654 119.070 -0.075 0.000 2.422 231 H HA -0.097 4.459 4.556 0.000 0.000 0.298 231 H C 2.644 177.896 175.328 -0.127 0.000 1.098 231 H CA 1.521 57.499 56.048 -0.117 0.000 1.315 231 H CB -0.445 29.217 29.762 -0.166 0.000 1.382 231 H HN 0.624 nan 8.280 nan 0.000 0.523 232 S N 0.331 116.042 115.700 0.018 0.000 2.515 232 S HA -0.005 4.465 4.470 0.000 0.000 0.231 232 S C 0.923 175.514 174.600 -0.015 0.000 0.987 232 S CA -0.107 58.088 58.200 -0.009 0.000 0.936 232 S CB -0.574 62.656 63.200 0.049 0.000 0.766 232 S HN 0.171 nan 8.310 nan 0.000 0.528 233 L N 2.724 123.936 121.223 -0.019 0.000 2.361 233 L HA 0.286 4.626 4.340 0.000 0.000 0.278 233 L C 0.787 177.615 176.870 -0.071 0.000 1.113 233 L CA -0.624 54.200 54.840 -0.027 0.000 0.849 233 L CB 0.232 42.275 42.059 -0.026 0.000 1.155 233 L HN 0.164 nan 8.230 nan 0.000 0.452 234 N N 0.952 119.593 118.700 -0.099 0.000 2.415 234 N HA 0.017 4.757 4.740 0.000 0.000 0.176 234 N C -0.075 175.118 175.510 -0.528 0.000 1.042 234 N CA 0.595 53.455 53.050 -0.316 0.000 0.902 234 N CB 0.221 38.470 38.487 -0.398 0.000 0.986 234 N HN 0.608 nan 8.380 nan 0.000 0.447 235 H N -1.091 117.962 119.070 -0.029 0.000 2.768 235 H HA 0.295 4.851 4.556 0.000 0.000 0.371 235 H C 0.834 176.143 175.328 -0.033 0.000 1.151 235 H CA -0.678 55.353 56.048 -0.028 0.000 1.165 235 H CB 2.383 32.133 29.762 -0.021 0.000 1.722 235 H HN -0.227 nan 8.280 nan 0.000 0.543 236 I N 1.138 121.756 120.570 0.080 0.000 2.286 236 I HA -0.213 3.957 4.170 0.000 0.000 0.248 236 I C 1.539 177.669 176.117 0.022 0.000 1.115 236 I CA 1.463 62.775 61.300 0.020 0.000 1.392 236 I CB -0.034 37.962 38.000 -0.008 0.000 1.065 236 I HN 0.507 nan 8.210 nan 0.000 0.418 237 K N 0.425 120.852 120.400 0.045 0.000 2.515 237 K HA -0.140 4.180 4.320 0.000 0.000 0.196 237 K C 1.463 178.073 176.600 0.016 0.000 1.038 237 K CA 0.806 57.106 56.287 0.023 0.000 0.967 237 K CB -0.054 32.457 32.500 0.018 0.000 0.780 237 K HN 0.510 nan 8.250 nan 0.000 0.483 238 E N 0.482 120.701 120.200 0.033 0.000 2.482 238 E HA -0.016 4.334 4.350 0.000 0.000 0.196 238 E C 0.058 176.655 176.600 -0.004 0.000 1.047 238 E CA 0.180 56.590 56.400 0.018 0.000 0.869 238 E CB 0.107 29.830 29.700 0.039 0.000 0.836 238 E HN 0.258 nan 8.360 nan 0.000 0.520 239 I N 2.549 123.114 120.570 -0.009 0.000 2.416 239 I HA 0.084 4.254 4.170 0.000 0.000 0.288 239 I C -2.211 173.897 176.117 -0.015 0.000 1.051 239 I CA -2.276 59.012 61.300 -0.019 0.000 1.375 239 I CB 0.602 38.586 38.000 -0.027 0.000 1.407 239 I HN -0.312 nan 8.210 nan 0.000 0.516 240 P HA 0.048 nan 4.420 nan 0.000 0.263 240 P C 0.763 178.056 177.300 -0.012 0.000 1.195 240 P CA 0.733 63.826 63.100 -0.011 0.000 0.762 240 P CB 0.626 32.319 31.700 -0.012 0.000 0.799 241 G N 3.229 112.025 108.800 -0.007 0.000 2.195 241 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 241 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 241 G C 0.187 175.079 174.900 -0.013 0.000 0.984 241 G CA -0.433 44.662 45.100 -0.008 0.000 0.633 241 G HN 0.513 nan 8.290 nan 0.000 0.525 242 I N 2.735 123.297 120.570 -0.014 0.000 2.276 242 I HA 0.476 4.646 4.170 0.000 0.000 0.290 242 I C 1.310 177.424 176.117 -0.004 0.000 1.109 242 I CA 0.050 61.340 61.300 -0.018 0.000 1.229 242 I CB 0.409 38.393 38.000 -0.026 0.000 1.452 242 I HN 0.183 nan 8.210 nan 0.000 0.497 243 G N 3.025 111.826 108.800 0.002 0.000 2.531 243 G HA2 0.060 4.020 3.960 0.000 0.000 0.281 243 G HA3 0.060 4.020 3.960 0.000 0.000 0.281 243 G C 0.416 175.349 174.900 0.055 0.000 1.382 243 G CA -0.291 44.829 45.100 0.034 0.000 1.045 243 G HN 0.586 nan 8.290 nan 0.000 0.533 244 Y N 0.152 120.432 120.300 -0.034 0.000 2.128 244 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 244 Y C 2.704 178.584 175.900 -0.033 0.000 1.154 244 Y CA 2.243 60.322 58.100 -0.035 0.000 1.149 244 Y CB 0.237 38.676 38.460 -0.036 0.000 0.976 244 Y HN 0.218 nan 8.280 nan 0.000 0.505 245 K N -0.364 119.948 120.400 -0.147 0.000 2.031 245 K HA -0.074 4.246 4.320 0.000 0.000 0.205 245 K C 2.068 178.553 176.600 -0.191 0.000 1.049 245 K CA 1.752 57.904 56.287 -0.224 0.000 0.939 245 K CB -1.100 31.353 32.500 -0.079 0.000 0.717 245 K HN 0.317 nan 8.250 nan 0.000 0.438 246 T N 1.650 116.133 114.554 -0.118 0.000 2.746 246 T HA -0.119 4.231 4.350 0.000 0.000 0.267 246 T C 1.967 176.593 174.700 -0.124 0.000 1.039 246 T CA 1.566 63.605 62.100 -0.102 0.000 1.142 246 T CB -0.275 68.554 68.868 -0.065 0.000 0.866 246 T HN 0.322 nan 8.240 nan 0.000 0.444 247 A N 1.671 124.417 122.820 -0.124 0.000 1.972 247 A HA -0.111 4.209 4.320 0.000 0.000 0.219 247 A C 2.302 179.788 177.584 -0.164 0.000 1.169 247 A CA 1.205 53.171 52.037 -0.118 0.000 0.635 247 A CB -0.288 18.671 19.000 -0.068 0.000 0.810 247 A HN 0.194 nan 8.150 nan 0.000 0.446 248 K N -0.460 119.782 120.400 -0.263 0.000 2.097 248 K HA -0.083 4.237 4.320 0.000 0.000 0.205 248 K C 2.083 178.577 176.600 -0.177 0.000 1.050 248 K CA 1.208 57.335 56.287 -0.266 0.000 0.938 248 K CB -1.015 31.234 32.500 -0.419 0.000 0.718 248 K HN 0.561 nan 8.250 nan 0.000 0.442 249 C N 0.921 120.122 119.300 -0.164 0.000 2.432 249 C HA -0.044 4.417 4.460 0.000 0.000 0.277 249 C C 2.817 177.724 174.990 -0.138 0.000 1.249 249 C CA 0.506 59.445 59.018 -0.131 0.000 1.725 249 C CB -0.938 26.731 27.740 -0.119 0.000 2.028 249 C HN 0.377 nan 8.230 nan 0.000 0.477 250 L N 0.466 121.598 121.223 -0.152 0.000 2.046 250 L HA -0.162 4.178 4.340 0.000 0.000 0.208 250 L C 2.674 179.455 176.870 -0.148 0.000 1.077 250 L CA 1.689 56.420 54.840 -0.182 0.000 0.747 250 L CB -0.938 41.019 42.059 -0.170 0.000 0.896 250 L HN 0.460 nan 8.230 nan 0.000 0.432 251 E N 0.790 120.923 120.200 -0.112 0.000 2.130 251 E HA -0.279 4.071 4.350 0.000 0.000 0.196 251 E C 2.115 178.676 176.600 -0.065 0.000 0.998 251 E CA 1.416 57.769 56.400 -0.078 0.000 0.806 251 E CB 0.023 29.681 29.700 -0.071 0.000 0.738 251 E HN 0.489 nan 8.360 nan 0.000 0.459 252 A N 0.464 123.238 122.820 -0.077 0.000 2.119 252 A HA -0.013 4.307 4.320 0.000 0.000 0.217 252 A C 1.944 179.502 177.584 -0.043 0.000 1.153 252 A CA 0.485 52.488 52.037 -0.056 0.000 0.692 252 A CB -0.161 18.803 19.000 -0.061 0.000 0.799 252 A HN 0.283 nan 8.150 nan 0.000 0.458 253 L N -1.389 119.787 121.223 -0.078 0.000 2.592 253 L HA 0.228 4.568 4.340 0.000 0.000 0.227 253 L C 1.632 178.517 176.870 0.024 0.000 1.127 253 L CA 0.537 55.340 54.840 -0.060 0.000 0.884 253 L CB 0.003 41.911 42.059 -0.251 0.000 1.065 253 L HN 0.543 nan 8.230 nan 0.000 0.457 254 G N 0.845 109.649 108.800 0.008 0.000 2.176 254 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 254 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 254 G C 0.221 175.145 174.900 0.040 0.000 0.979 254 G CA -0.243 44.889 45.100 0.053 0.000 0.641 254 G HN 0.290 nan 8.290 nan 0.000 0.530 255 I N 1.416 121.959 120.570 -0.045 0.000 2.291 255 I HA 0.333 4.503 4.170 0.000 0.000 0.292 255 I C 0.836 176.919 176.117 -0.057 0.000 1.064 255 I CA -0.490 60.771 61.300 -0.064 0.000 1.269 255 I CB 0.955 38.830 38.000 -0.208 0.000 1.418 255 I HN 0.093 nan 8.210 nan 0.000 0.485 256 N N 2.427 121.112 118.700 -0.025 0.000 2.273 256 N HA 0.030 4.770 4.740 0.000 0.000 0.192 256 N C 0.151 175.649 175.510 -0.020 0.000 1.132 256 N CA -0.101 52.936 53.050 -0.021 0.000 0.887 256 N CB 0.556 39.038 38.487 -0.008 0.000 1.048 256 N HN 0.640 nan 8.380 nan 0.000 0.490 257 S N -1.442 114.242 115.700 -0.028 0.000 2.709 257 S HA 0.436 4.906 4.470 0.000 0.000 0.302 257 S C 0.930 175.499 174.600 -0.052 0.000 1.127 257 S CA -0.832 57.344 58.200 -0.042 0.000 0.905 257 S CB 1.331 64.499 63.200 -0.052 0.000 1.151 257 S HN -0.201 nan 8.310 nan 0.000 0.510 258 V N 1.065 120.938 119.914 -0.068 0.000 2.343 258 V HA -0.105 4.015 4.120 0.000 0.000 0.247 258 V C 2.858 178.885 176.094 -0.112 0.000 1.051 258 V CA 2.307 64.553 62.300 -0.090 0.000 1.036 258 V CB -1.074 30.694 31.823 -0.092 0.000 0.654 258 V HN 0.922 nan 8.190 nan 0.000 0.451 259 R N 0.796 121.241 120.500 -0.092 0.000 2.096 259 R HA -0.141 4.199 4.340 0.000 0.000 0.235 259 R C 1.869 178.146 176.300 -0.038 0.000 1.127 259 R CA 1.688 57.738 56.100 -0.083 0.000 0.968 259 R CB -0.837 29.423 30.300 -0.065 0.000 0.861 259 R HN 0.511 nan 8.270 nan 0.000 0.440 260 D N 0.013 120.405 120.400 -0.013 0.000 2.158 260 D HA -0.183 4.457 4.640 0.000 0.000 0.197 260 D C 1.717 178.066 176.300 0.081 0.000 0.995 260 D CA 1.174 55.202 54.000 0.046 0.000 0.846 260 D CB -0.191 40.633 40.800 0.039 0.000 0.941 260 D HN 0.201 nan 8.370 nan 0.000 0.456 261 L N 0.737 121.962 121.223 0.003 0.000 2.095 261 L HA -0.084 4.256 4.340 0.000 0.000 0.204 261 L C 2.121 179.009 176.870 0.030 0.000 1.080 261 L CA 1.482 56.322 54.840 0.001 0.000 0.759 261 L CB -0.441 41.581 42.059 -0.061 0.000 0.914 261 L HN -0.067 nan 8.230 nan 0.000 0.439 262 Q N -1.507 118.230 119.800 -0.105 0.000 2.234 262 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 262 Q C 1.586 177.687 176.000 0.167 0.000 0.980 262 Q CA 1.910 57.592 55.803 -0.202 0.000 0.869 262 Q CB -0.133 28.250 28.738 -0.592 0.000 0.912 262 Q HN 0.444 nan 8.270 nan 0.000 0.436 263 T N -0.514 114.118 114.554 0.129 0.000 3.040 263 T HA 0.112 4.462 4.350 0.000 0.000 0.250 263 T C -0.343 174.441 174.700 0.140 0.000 1.058 263 T CA -0.276 61.905 62.100 0.134 0.000 0.988 263 T CB 0.118 69.033 68.868 0.078 0.000 0.993 263 T HN 0.060 nan 8.240 nan 0.000 0.519 264 F N 2.618 122.593 119.950 0.043 0.000 2.399 264 F HA 0.397 4.924 4.527 0.000 0.000 0.342 264 F C 0.865 176.691 175.800 0.042 0.000 1.106 264 F CA -0.847 57.171 58.000 0.031 0.000 1.196 264 F CB 0.816 39.826 39.000 0.016 0.000 1.163 264 F HN -0.108 nan 8.300 nan 0.000 0.547 265 S N 7.295 122.864 115.700 -0.218 0.000 2.571 265 S HA 0.084 4.554 4.470 0.000 0.000 0.297 265 S C -1.663 173.027 174.600 0.149 0.000 1.234 265 S CA -1.028 57.132 58.200 -0.068 0.000 1.120 265 S CB 0.505 63.577 63.200 -0.214 0.000 0.923 265 S HN 0.492 nan 8.310 nan 0.000 0.504 266 P HA -0.141 nan 4.420 nan 0.000 0.216 266 P C 1.249 178.611 177.300 0.103 0.000 1.150 266 P CA 1.263 64.437 63.100 0.123 0.000 0.843 266 P CB 0.131 31.875 31.700 0.074 0.000 0.787 267 K N -0.752 119.691 120.400 0.072 0.000 2.103 267 K HA 0.029 4.349 4.320 0.000 0.000 0.204 267 K C 2.184 178.829 176.600 0.075 0.000 1.052 267 K CA 1.011 57.330 56.287 0.054 0.000 0.945 267 K CB -0.995 31.521 32.500 0.027 0.000 0.722 267 K HN 0.265 nan 8.250 nan 0.000 0.443 268 I N 0.940 121.572 120.570 0.104 0.000 2.226 268 I HA -0.259 3.911 4.170 0.000 0.000 0.245 268 I C 2.322 178.565 176.117 0.211 0.000 1.100 268 I CA 0.674 62.070 61.300 0.160 0.000 1.374 268 I CB -0.217 37.895 38.000 0.186 0.000 1.057 268 I HN -0.013 nan 8.210 nan 0.000 0.413 269 L N 0.803 122.179 121.223 0.255 0.000 2.093 269 L HA -0.181 4.160 4.340 0.000 0.000 0.208 269 L C 2.336 179.241 176.870 0.058 0.000 1.085 269 L CA 1.843 56.761 54.840 0.129 0.000 0.755 269 L CB -0.493 41.639 42.059 0.122 0.000 0.904 269 L HN 0.164 nan 8.230 nan 0.000 0.435 270 E N -0.788 119.451 120.200 0.065 0.000 2.110 270 E HA -0.187 4.163 4.350 0.000 0.000 0.193 270 E C 1.536 178.154 176.600 0.029 0.000 0.988 270 E CA 0.876 57.298 56.400 0.037 0.000 0.804 270 E CB -0.002 29.719 29.700 0.035 0.000 0.745 270 E HN 0.284 nan 8.360 nan 0.000 0.458 271 K N 0.513 120.936 120.400 0.039 0.000 2.551 271 K HA -0.027 4.293 4.320 0.000 0.000 0.192 271 K C 0.876 177.492 176.600 0.026 0.000 1.027 271 K CA 0.542 56.847 56.287 0.030 0.000 1.059 271 K CB 0.416 32.936 32.500 0.035 0.000 0.831 271 K HN 0.148 nan 8.250 nan 0.000 0.508 272 E N -0.555 119.658 120.200 0.021 0.000 2.399 272 E HA 0.133 4.483 4.350 0.000 0.000 0.206 272 E C 1.572 178.160 176.600 -0.019 0.000 0.812 272 E CA 0.258 56.658 56.400 0.001 0.000 1.138 272 E CB 0.500 30.198 29.700 -0.005 0.000 1.140 272 E HN 0.138 nan 8.360 nan 0.000 0.536 273 L N -0.093 121.118 121.223 -0.020 0.000 2.731 273 L HA 0.362 4.702 4.340 0.000 0.000 0.240 273 L C 0.694 177.555 176.870 -0.015 0.000 1.120 273 L CA 0.255 55.079 54.840 -0.027 0.000 0.913 273 L CB 0.722 42.757 42.059 -0.040 0.000 1.213 273 L HN 0.091 nan 8.230 nan 0.000 0.515 274 G N 0.562 109.359 108.800 -0.005 0.000 2.675 274 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 274 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 274 G C 0.294 175.195 174.900 0.002 0.000 1.215 274 G CA -0.346 44.753 45.100 -0.002 0.000 0.777 274 G HN -0.113 nan 8.290 nan 0.000 0.638 275 I N 1.559 122.132 120.570 0.005 0.000 2.127 275 I HA -0.182 3.988 4.170 0.000 0.000 0.241 275 I C 2.838 178.958 176.117 0.006 0.000 1.075 275 I CA 3.242 64.546 61.300 0.008 0.000 1.334 275 I CB -0.740 37.264 38.000 0.006 0.000 1.040 275 I HN 1.031 nan 8.210 nan 0.000 0.405 276 S N -0.374 115.327 115.700 0.002 0.000 2.414 276 S HA -0.056 4.414 4.470 0.000 0.000 0.227 276 S C 1.973 176.572 174.600 -0.001 0.000 1.022 276 S CA 0.968 59.168 58.200 -0.000 0.000 0.958 276 S CB -0.711 62.487 63.200 -0.003 0.000 0.797 276 S HN 0.274 nan 8.310 nan 0.000 0.493 277 V N 2.432 122.344 119.914 -0.004 0.000 2.323 277 V HA -0.001 4.119 4.120 0.000 0.000 0.244 277 V C 3.187 179.278 176.094 -0.006 0.000 1.041 277 V CA 1.510 63.805 62.300 -0.009 0.000 1.025 277 V CB -1.487 30.327 31.823 -0.015 0.000 0.656 277 V HN 0.644 nan 8.190 nan 0.000 0.451 278 A N -0.624 122.195 122.820 -0.002 0.000 1.865 278 A HA -0.319 4.002 4.320 0.000 0.000 0.217 278 A C 2.184 179.783 177.584 0.025 0.000 1.191 278 A CA 2.212 54.254 52.037 0.008 0.000 0.623 278 A CB -0.640 18.371 19.000 0.018 0.000 0.826 278 A HN 0.602 nan 8.150 nan 0.000 0.444 279 Q N -1.170 118.645 119.800 0.025 0.000 2.096 279 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 279 Q C 2.373 178.390 176.000 0.030 0.000 0.982 279 Q CA 1.912 57.733 55.803 0.030 0.000 0.850 279 Q CB -0.205 28.544 28.738 0.018 0.000 0.901 279 Q HN 0.715 nan 8.270 nan 0.000 0.422 280 R N 1.270 121.779 120.500 0.016 0.000 2.070 280 R HA -0.166 4.174 4.340 0.000 0.000 0.232 280 R C 2.330 178.640 176.300 0.016 0.000 1.138 280 R CA 1.859 57.965 56.100 0.010 0.000 0.936 280 R CB -0.562 29.737 30.300 -0.002 0.000 0.839 280 R HN 0.420 nan 8.270 nan 0.000 0.429 281 I N -1.136 119.439 120.570 0.009 0.000 2.454 281 I HA -0.169 4.001 4.170 0.000 0.000 0.254 281 I C 2.296 178.428 176.117 0.024 0.000 1.156 281 I CA 1.504 62.806 61.300 0.003 0.000 1.433 281 I CB -0.396 37.593 38.000 -0.018 0.000 1.082 281 I HN 0.353 nan 8.210 nan 0.000 0.432 282 Q N 1.434 121.268 119.800 0.055 0.000 2.123 282 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 282 Q C 2.207 178.332 176.000 0.208 0.000 0.966 282 Q CA 1.443 57.319 55.803 0.121 0.000 0.845 282 Q CB 0.096 28.922 28.738 0.147 0.000 0.907 282 Q HN 0.523 nan 8.270 nan 0.000 0.439 283 K N 0.045 120.533 120.400 0.147 0.000 2.057 283 K HA -0.133 4.187 4.320 0.000 0.000 0.207 283 K C 2.018 178.705 176.600 0.145 0.000 1.049 283 K CA 1.202 57.583 56.287 0.156 0.000 0.931 283 K CB -0.123 32.419 32.500 0.069 0.000 0.714 283 K HN 0.204 nan 8.250 nan 0.000 0.440 284 L N 1.059 122.325 121.223 0.070 0.000 2.043 284 L HA -0.258 4.082 4.340 0.000 0.000 0.212 284 L C 2.542 179.420 176.870 0.013 0.000 1.075 284 L CA 1.666 56.524 54.840 0.029 0.000 0.752 284 L CB -0.758 41.300 42.059 -0.001 0.000 0.891 284 L HN 0.314 nan 8.230 nan 0.000 0.432 285 S N -0.848 114.843 115.700 -0.015 0.000 2.474 285 S HA -0.108 4.362 4.470 0.000 0.000 0.235 285 S C 1.395 175.832 174.600 -0.273 0.000 0.997 285 S CA 0.746 58.856 58.200 -0.149 0.000 0.949 285 S CB -0.526 62.542 63.200 -0.220 0.000 0.766 285 S HN 0.380 nan 8.310 nan 0.000 0.517 286 F N 1.703 121.651 119.950 -0.003 0.000 2.641 286 F HA 0.449 4.976 4.527 0.000 0.000 0.302 286 F C 1.815 177.601 175.800 -0.024 0.000 1.098 286 F CA 0.001 57.996 58.000 -0.008 0.000 1.318 286 F CB 0.171 39.170 39.000 -0.001 0.000 1.035 286 F HN 0.360 nan 8.300 nan 0.000 0.551 287 G N 0.757 109.613 108.800 0.094 0.000 2.143 287 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 287 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 287 G C -0.045 174.881 174.900 0.043 0.000 0.991 287 G CA -0.262 44.862 45.100 0.040 0.000 0.689 287 G HN 0.417 nan 8.290 nan 0.000 0.522 288 E N 0.434 120.676 120.200 0.070 0.000 2.174 288 E HA 0.521 4.871 4.350 0.000 0.000 0.282 288 E C -0.974 175.635 176.600 0.016 0.000 0.992 288 E CA -0.568 55.855 56.400 0.040 0.000 0.803 288 E CB 1.443 31.170 29.700 0.046 0.000 1.090 288 E HN 0.182 nan 8.360 nan 0.000 0.396 289 D N 2.402 122.797 120.400 -0.008 0.000 2.365 289 D HA 0.040 4.681 4.640 0.000 0.000 0.235 289 D C -0.547 175.729 176.300 -0.040 0.000 1.368 289 D CA -0.505 53.477 54.000 -0.030 0.000 1.001 289 D CB 0.327 41.096 40.800 -0.051 0.000 1.364 289 D HN 0.533 nan 8.370 nan 0.000 0.577 290 N N 1.305 119.984 118.700 -0.035 0.000 2.270 290 N HA 0.031 4.771 4.740 0.000 0.000 0.198 290 N C -0.139 175.342 175.510 -0.048 0.000 1.117 290 N CA -0.544 52.485 53.050 -0.035 0.000 0.845 290 N CB 0.378 38.851 38.487 -0.023 0.000 0.980 290 N HN 0.203 nan 8.380 nan 0.000 0.486 291 S N 1.054 116.714 115.700 -0.066 0.000 2.552 291 S HA 0.179 4.650 4.470 0.000 0.000 0.289 291 S C -2.122 172.424 174.600 -0.091 0.000 1.304 291 S CA -1.156 56.997 58.200 -0.078 0.000 1.063 291 S CB 0.416 63.556 63.200 -0.100 0.000 0.848 291 S HN 0.184 nan 8.310 nan 0.000 0.499 292 P HA 0.248 nan 4.420 nan 0.000 0.276 292 P C -0.575 176.676 177.300 -0.081 0.000 1.244 292 P CA -0.755 62.309 63.100 -0.060 0.000 0.801 292 P CB 0.538 32.219 31.700 -0.031 0.000 1.006 293 V N 3.447 123.322 119.914 -0.066 0.000 2.450 293 V HA 0.022 4.142 4.120 0.000 0.000 0.281 293 V C 0.722 176.816 176.094 -0.000 0.000 1.019 293 V CA 0.285 62.560 62.300 -0.042 0.000 1.062 293 V CB -0.536 31.293 31.823 0.011 0.000 0.979 293 V HN 0.324 nan 8.190 nan 0.000 0.477 294 I N 5.746 126.322 120.570 0.010 0.000 2.354 294 I HA 0.270 4.440 4.170 0.000 0.000 0.292 294 I C 0.015 176.166 176.117 0.057 0.000 0.989 294 I CA -1.109 60.209 61.300 0.029 0.000 1.188 294 I CB 1.401 39.414 38.000 0.021 0.000 1.342 294 I HN 0.481 nan 8.210 nan 0.000 0.457 295 L N 6.256 127.513 121.223 0.058 0.000 2.615 295 L HA 0.032 4.372 4.340 0.000 0.000 0.271 295 L C 1.261 178.179 176.870 0.080 0.000 1.183 295 L CA 0.990 55.873 54.840 0.071 0.000 0.933 295 L CB 0.501 42.598 42.059 0.063 0.000 1.199 295 L HN 0.674 nan 8.230 nan 0.000 0.487 296 S N 3.566 119.326 115.700 0.100 0.000 2.335 296 S HA 0.281 4.751 4.470 0.000 0.000 0.217 296 S C 0.999 175.677 174.600 0.130 0.000 1.032 296 S CA 0.546 58.817 58.200 0.117 0.000 0.985 296 S CB -0.797 62.484 63.200 0.134 0.000 0.896 296 S HN 1.360 nan 8.310 nan 0.000 0.445 297 G N 1.661 110.551 108.800 0.151 0.000 2.693 297 G HA2 -0.165 3.795 3.960 0.000 0.000 0.226 297 G HA3 -0.165 3.795 3.960 0.000 0.000 0.226 297 G C -2.999 172.022 174.900 0.201 0.000 1.354 297 G CA -0.731 44.458 45.100 0.149 0.000 0.873 297 G HN 0.352 nan 8.290 nan 0.000 0.562 298 P HA 0.323 nan 4.420 nan 0.000 0.269 298 P C -2.069 175.304 177.300 0.122 0.000 1.217 298 P CA -0.630 62.482 63.100 0.020 0.000 0.783 298 P CB -0.230 31.466 31.700 -0.007 0.000 0.898 299 P HA 0.047 nan 4.420 nan 0.000 0.267 299 P C 0.243 177.603 177.300 0.101 0.000 1.200 299 P CA 0.281 63.513 63.100 0.219 0.000 0.772 299 P CB 0.479 32.382 31.700 0.339 0.000 0.855 300 Q N 0.214 120.054 119.800 0.067 0.000 2.398 300 Q HA 0.065 4.405 4.340 0.000 0.000 0.204 300 Q C 0.308 176.260 176.000 -0.080 0.000 0.932 300 Q CA 0.552 56.352 55.803 -0.005 0.000 0.916 300 Q CB 0.180 28.930 28.738 0.020 0.000 1.024 300 Q HN 0.618 nan 8.270 nan 0.000 0.504 301 S N -0.779 114.886 115.700 -0.058 0.000 2.533 301 S HA 0.632 5.102 4.470 0.000 0.000 0.271 301 S C -1.134 173.479 174.600 0.023 0.000 1.143 301 S CA -0.995 57.138 58.200 -0.110 0.000 0.891 301 S CB 0.938 64.138 63.200 -0.000 0.000 1.105 301 S HN 0.029 nan 8.310 nan 0.000 0.468 302 F N 1.841 121.884 119.950 0.156 0.000 2.469 302 F HA 0.826 5.354 4.527 0.000 0.000 0.332 302 F C 0.795 176.650 175.800 0.092 0.000 1.103 302 F CA -0.737 57.349 58.000 0.144 0.000 0.979 302 F CB 1.953 41.054 39.000 0.168 0.000 1.137 302 F HN 0.894 nan 8.300 nan 0.000 0.463 303 S N 1.168 117.027 115.700 0.266 0.000 2.667 303 S HA 0.831 5.301 4.470 0.000 0.000 0.292 303 S C -1.274 173.388 174.600 0.104 0.000 1.126 303 S CA -0.885 57.391 58.200 0.127 0.000 0.881 303 S CB 2.874 66.123 63.200 0.082 0.000 1.132 303 S HN 0.513 nan 8.310 nan 0.000 0.492 304 E N 0.734 120.961 120.200 0.045 0.000 2.292 304 E HA 0.495 4.845 4.350 0.000 0.000 0.272 304 E C -1.128 175.496 176.600 0.040 0.000 0.881 304 E CA -0.456 55.970 56.400 0.044 0.000 0.754 304 E CB 2.340 32.053 29.700 0.022 0.000 1.201 304 E HN 0.877 nan 8.360 nan 0.000 0.425 305 E N 1.068 121.298 120.200 0.050 0.000 2.433 305 E HA 0.670 5.020 4.350 0.000 0.000 0.278 305 E C -1.457 175.181 176.600 0.063 0.000 0.976 305 E CA -0.872 55.559 56.400 0.052 0.000 0.793 305 E CB 2.394 32.112 29.700 0.030 0.000 1.311 305 E HN 0.169 nan 8.360 nan 0.000 0.460 306 D N 0.384 120.832 120.400 0.080 0.000 2.859 306 D HA 0.352 4.992 4.640 0.000 0.000 0.223 306 D C -1.560 174.706 176.300 -0.058 0.000 1.218 306 D CA -0.322 53.742 54.000 0.106 0.000 0.850 306 D CB 2.291 43.239 40.800 0.246 0.000 1.656 306 D HN 0.573 nan 8.370 nan 0.000 0.484 307 S N 1.183 116.811 115.700 -0.120 0.000 2.621 307 S HA 0.961 5.431 4.470 0.000 0.000 0.302 307 S C -0.579 173.910 174.600 -0.186 0.000 1.093 307 S CA -0.659 57.305 58.200 -0.393 0.000 1.017 307 S CB 1.020 64.114 63.200 -0.177 0.000 1.077 307 S HN 0.475 nan 8.310 nan 0.000 0.517 308 F N -1.600 118.420 119.950 0.118 0.000 2.773 308 F HA 0.577 5.105 4.527 0.000 0.000 0.314 308 F C 0.556 176.448 175.800 0.152 0.000 1.160 308 F CA -1.346 56.726 58.000 0.120 0.000 0.920 308 F CB 0.694 39.753 39.000 0.099 0.000 1.323 308 F HN 0.358 nan 8.300 nan 0.000 0.457 309 K N 0.199 120.833 120.400 0.389 0.000 2.097 309 K HA 0.017 4.337 4.320 0.000 0.000 0.205 309 K C -0.141 176.740 176.600 0.467 0.000 1.050 309 K CA 1.231 57.716 56.287 0.330 0.000 0.938 309 K CB -0.010 32.616 32.500 0.211 0.000 0.718 309 K HN 0.696 nan 8.250 nan 0.000 0.442 310 K N -0.027 120.627 120.400 0.423 0.000 2.606 310 K HA 0.113 4.433 4.320 0.000 0.000 0.259 310 K C -1.659 174.994 176.600 0.089 0.000 1.001 310 K CA -0.284 56.129 56.287 0.210 0.000 0.881 310 K CB 1.358 33.745 32.500 -0.189 0.000 1.288 310 K HN -0.060 nan 8.250 nan 0.000 0.452 311 C N 3.526 122.864 119.300 0.064 0.000 2.657 311 C HA 0.198 4.658 4.460 0.000 0.000 0.404 311 C C 1.225 176.225 174.990 0.017 0.000 1.369 311 C CA 0.507 59.531 59.018 0.010 0.000 1.665 311 C CB -0.964 26.808 27.740 0.052 0.000 2.453 311 C HN 0.787 nan 8.230 nan 0.000 0.599 312 S N 1.920 117.469 115.700 -0.252 0.000 2.937 312 S HA 0.270 4.740 4.470 0.000 0.000 0.252 312 S C -0.093 174.022 174.600 -0.808 0.000 1.022 312 S CA -0.093 57.699 58.200 -0.679 0.000 1.079 312 S CB -0.068 62.813 63.200 -0.531 0.000 1.035 312 S HN 0.943 nan 8.310 nan 0.000 0.594 313 S N -0.100 115.404 115.700 -0.326 0.000 2.546 313 S HA 0.534 5.004 4.470 0.000 0.000 0.274 313 S C 0.302 175.012 174.600 0.183 0.000 1.121 313 S CA -0.563 57.591 58.200 -0.076 0.000 0.887 313 S CB 1.890 65.032 63.200 -0.096 0.000 1.094 313 S HN 0.138 nan 8.310 nan 0.000 0.474 314 E N 1.176 121.516 120.200 0.233 0.000 2.106 314 E HA -0.086 4.264 4.350 0.000 0.000 0.192 314 E C 1.590 178.145 176.600 -0.076 0.000 0.984 314 E CA 1.299 57.741 56.400 0.071 0.000 0.806 314 E CB -0.152 29.607 29.700 0.098 0.000 0.750 314 E HN 0.576 nan 8.360 nan 0.000 0.458 315 V N 1.559 121.451 119.914 -0.036 0.000 2.252 315 V HA -0.305 3.815 4.120 0.000 0.000 0.249 315 V C 2.144 178.186 176.094 -0.086 0.000 1.056 315 V CA 2.228 64.492 62.300 -0.060 0.000 1.022 315 V CB -0.557 31.241 31.823 -0.042 0.000 0.641 315 V HN 0.330 nan 8.190 nan 0.000 0.445 316 E N -0.187 119.962 120.200 -0.085 0.000 2.147 316 E HA -0.272 4.078 4.350 0.000 0.000 0.199 316 E C 2.127 178.644 176.600 -0.139 0.000 1.005 316 E CA 1.660 57.991 56.400 -0.115 0.000 0.810 316 E CB -0.231 29.393 29.700 -0.127 0.000 0.736 316 E HN 0.643 nan 8.360 nan 0.000 0.460 317 A N 0.555 123.278 122.820 -0.160 0.000 2.035 317 A HA 0.001 4.321 4.320 0.000 0.000 0.208 317 A C 1.868 179.290 177.584 -0.270 0.000 1.206 317 A CA 0.489 52.408 52.037 -0.198 0.000 0.773 317 A CB -0.038 18.802 19.000 -0.267 0.000 0.878 317 A HN 0.016 nan 8.150 nan 0.000 0.469 318 K N 0.441 120.654 120.400 -0.312 0.000 2.066 318 K HA -0.301 4.019 4.320 0.000 0.000 0.221 318 K C 1.661 178.194 176.600 -0.111 0.000 1.056 318 K CA 2.287 58.462 56.287 -0.186 0.000 0.950 318 K CB -0.240 32.169 32.500 -0.151 0.000 0.726 318 K HN 0.448 nan 8.250 nan 0.000 0.456 319 N N 0.424 119.065 118.700 -0.099 0.000 2.166 319 N HA -0.132 4.609 4.740 0.000 0.000 0.186 319 N C 1.562 177.035 175.510 -0.061 0.000 1.019 319 N CA 1.205 54.212 53.050 -0.072 0.000 0.856 319 N CB -0.139 38.304 38.487 -0.072 0.000 0.993 319 N HN 0.147 nan 8.380 nan 0.000 0.426 320 K N 1.045 121.399 120.400 -0.076 0.000 2.025 320 K HA 0.112 4.432 4.320 0.000 0.000 0.207 320 K C 2.070 178.668 176.600 -0.004 0.000 1.049 320 K CA 0.483 56.744 56.287 -0.043 0.000 0.933 320 K CB -0.439 32.024 32.500 -0.061 0.000 0.714 320 K HN 0.173 nan 8.250 nan 0.000 0.438 321 I N 0.834 121.393 120.570 -0.020 0.000 2.179 321 I HA -0.296 3.874 4.170 0.000 0.000 0.242 321 I C 1.992 178.102 176.117 -0.013 0.000 1.088 321 I CA 1.364 62.658 61.300 -0.009 0.000 1.357 321 I CB -0.254 37.729 38.000 -0.029 0.000 1.051 321 I HN 0.263 nan 8.210 nan 0.000 0.409 322 E N 0.430 120.617 120.200 -0.022 0.000 2.097 322 E HA -0.316 4.034 4.350 0.000 0.000 0.196 322 E C 2.099 178.697 176.600 -0.004 0.000 1.000 322 E CA 1.596 57.989 56.400 -0.011 0.000 0.804 322 E CB -0.195 29.495 29.700 -0.017 0.000 0.740 322 E HN 0.493 nan 8.360 nan 0.000 0.454 323 E N 0.792 120.988 120.200 -0.005 0.000 2.051 323 E HA -0.206 4.144 4.350 0.000 0.000 0.192 323 E C 2.185 178.789 176.600 0.008 0.000 0.991 323 E CA 0.848 57.249 56.400 0.002 0.000 0.799 323 E CB 0.003 29.705 29.700 0.003 0.000 0.748 323 E HN 0.224 nan 8.360 nan 0.000 0.449 324 L N 0.490 121.719 121.223 0.009 0.000 2.072 324 L HA -0.160 4.180 4.340 0.000 0.000 0.205 324 L C 2.707 179.565 176.870 -0.020 0.000 1.079 324 L CA 0.384 55.227 54.840 0.006 0.000 0.752 324 L CB -0.427 41.642 42.059 0.016 0.000 0.906 324 L HN 0.256 nan 8.230 nan 0.000 0.436 325 L N 0.476 121.684 121.223 -0.026 0.000 2.042 325 L HA -0.157 4.183 4.340 0.000 0.000 0.210 325 L C 2.636 179.520 176.870 0.024 0.000 1.076 325 L CA 2.034 56.856 54.840 -0.029 0.000 0.749 325 L CB -0.843 41.214 42.059 -0.003 0.000 0.893 325 L HN 0.151 nan 8.230 nan 0.000 0.432 326 A N -1.264 121.570 122.820 0.024 0.000 1.883 326 A HA -0.230 4.090 4.320 0.000 0.000 0.217 326 A C 2.402 180.005 177.584 0.031 0.000 1.186 326 A CA 2.208 54.264 52.037 0.031 0.000 0.624 326 A CB -1.135 17.875 19.000 0.017 0.000 0.822 326 A HN 0.549 nan 8.150 nan 0.000 0.444 327 S N -0.287 115.424 115.700 0.017 0.000 2.370 327 S HA -0.119 4.351 4.470 0.000 0.000 0.226 327 S C 1.860 176.474 174.600 0.023 0.000 1.033 327 S CA 1.405 59.611 58.200 0.011 0.000 1.011 327 S CB -0.463 62.741 63.200 0.006 0.000 0.852 327 S HN 0.491 nan 8.310 nan 0.000 0.457 328 L N 0.949 122.194 121.223 0.036 0.000 2.017 328 L HA -0.131 4.209 4.340 0.000 0.000 0.208 328 L C 2.237 179.246 176.870 0.232 0.000 1.073 328 L CA 1.260 56.157 54.840 0.096 0.000 0.745 328 L CB -0.553 41.468 42.059 -0.062 0.000 0.894 328 L HN 0.326 nan 8.230 nan 0.000 0.432 329 L N -0.500 120.867 121.223 0.240 0.000 2.079 329 L HA -0.263 4.077 4.340 0.000 0.000 0.210 329 L C 2.068 178.996 176.870 0.098 0.000 1.081 329 L CA 1.593 56.564 54.840 0.219 0.000 0.752 329 L CB -0.713 41.444 42.059 0.164 0.000 0.896 329 L HN 0.401 nan 8.230 nan 0.000 0.433 330 N N -0.535 118.195 118.700 0.050 0.000 2.166 330 N HA -0.170 4.570 4.740 0.000 0.000 0.186 330 N C 1.956 177.441 175.510 -0.041 0.000 1.019 330 N CA 0.766 53.816 53.050 0.001 0.000 0.856 330 N CB -0.040 38.440 38.487 -0.012 0.000 0.993 330 N HN 0.261 nan 8.380 nan 0.000 0.426 331 R N 0.474 120.931 120.500 -0.071 0.000 2.153 331 R HA 0.039 4.379 4.340 0.000 0.000 0.218 331 R C 1.954 178.084 176.300 -0.284 0.000 1.072 331 R CA 0.439 56.401 56.100 -0.229 0.000 0.990 331 R CB -0.005 30.078 30.300 -0.360 0.000 0.889 331 R HN 0.107 nan 8.270 nan 0.000 0.452 332 V N 0.372 120.258 119.914 -0.047 0.000 2.270 332 V HA -0.331 3.789 4.120 0.000 0.000 0.245 332 V C 2.521 178.626 176.094 0.017 0.000 1.043 332 V CA 1.713 64.069 62.300 0.093 0.000 1.014 332 V CB -0.592 31.309 31.823 0.130 0.000 0.645 332 V HN 0.508 nan 8.190 nan 0.000 0.447 333 C N 0.301 119.601 119.300 0.001 0.000 2.375 333 C HA -0.311 4.149 4.460 0.000 0.000 0.274 333 C C 2.876 177.849 174.990 -0.028 0.000 1.190 333 C CA 2.145 61.157 59.018 -0.011 0.000 1.775 333 C CB -1.246 26.488 27.740 -0.010 0.000 2.067 333 C HN 0.650 nan 8.230 nan 0.000 0.463 334 Q N -0.498 119.266 119.800 -0.060 0.000 2.234 334 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 334 Q C 1.657 177.626 176.000 -0.053 0.000 0.980 334 Q CA 2.333 58.093 55.803 -0.071 0.000 0.869 334 Q CB -0.266 28.407 28.738 -0.108 0.000 0.912 334 Q HN 0.915 nan 8.270 nan 0.000 0.436 335 D N -2.386 117.994 120.400 -0.033 0.000 2.597 335 D HA 0.085 4.725 4.640 0.000 0.000 0.261 335 D C 1.183 177.495 176.300 0.020 0.000 1.023 335 D CA 1.241 55.229 54.000 -0.020 0.000 0.927 335 D CB 0.678 41.491 40.800 0.021 0.000 1.168 335 D HN 0.182 nan 8.370 nan 0.000 0.491 336 G N 0.045 108.865 108.800 0.033 0.000 2.799 336 G HA2 -0.200 3.760 3.960 0.000 0.000 0.200 336 G HA3 -0.200 3.760 3.960 0.000 0.000 0.200 336 G C 0.088 175.012 174.900 0.040 0.000 1.206 336 G CA -0.154 44.962 45.100 0.027 0.000 0.827 336 G HN 0.338 nan 8.290 nan 0.000 0.511 337 R N 1.056 121.595 120.500 0.064 0.000 2.679 337 R HA 0.614 4.954 4.340 0.000 0.000 0.269 337 R C -0.252 176.082 176.300 0.056 0.000 1.076 337 R CA 0.128 56.263 56.100 0.058 0.000 1.160 337 R CB 0.541 30.873 30.300 0.054 0.000 1.054 337 R HN 0.247 nan 8.270 nan 0.000 0.507 338 K N 2.100 122.523 120.400 0.038 0.000 2.270 338 K HA 0.350 4.671 4.320 0.000 0.000 0.255 338 K C -2.409 174.184 176.600 -0.012 0.000 0.936 338 K CA -2.040 54.236 56.287 -0.019 0.000 0.809 338 K CB 1.885 34.358 32.500 -0.045 0.000 1.131 338 K HN 0.353 nan 8.250 nan 0.000 0.427 339 P HA 0.083 nan 4.420 nan 0.000 0.276 339 P C -0.603 176.628 177.300 -0.116 0.000 1.230 339 P CA -0.092 62.906 63.100 -0.170 0.000 0.776 339 P CB 0.807 32.233 31.700 -0.457 0.000 0.888 340 H N -0.733 118.271 119.070 -0.110 0.000 2.705 340 H HA 0.185 4.741 4.556 0.000 0.000 0.269 340 H C 0.787 176.093 175.328 -0.037 0.000 0.998 340 H CA 0.543 56.546 56.048 -0.074 0.000 1.193 340 H CB 0.527 30.254 29.762 -0.057 0.000 1.485 340 H HN 0.406 nan 8.280 nan 0.000 0.521 341 T N -0.624 113.980 114.554 0.084 0.000 2.903 341 T HA 0.620 4.970 4.350 0.000 0.000 0.299 341 T C -1.192 173.607 174.700 0.165 0.000 1.093 341 T CA -0.751 61.403 62.100 0.090 0.000 1.002 341 T CB 1.256 70.167 68.868 0.072 0.000 1.127 341 T HN -0.135 nan 8.240 nan 0.000 0.488 342 V N 3.408 123.423 119.914 0.168 0.000 2.680 342 V HA 0.730 4.850 4.120 0.000 0.000 0.309 342 V C -0.049 176.105 176.094 0.101 0.000 1.052 342 V CA -1.093 61.332 62.300 0.208 0.000 0.908 342 V CB 1.818 33.779 31.823 0.230 0.000 1.001 342 V HN 1.011 nan 8.190 nan 0.000 0.431 343 R N 2.854 123.391 120.500 0.062 0.000 2.561 343 R HA 0.719 5.059 4.340 0.000 0.000 0.297 343 R C -1.881 174.431 176.300 0.020 0.000 0.969 343 R CA -0.703 55.420 56.100 0.037 0.000 0.879 343 R CB 1.806 32.126 30.300 0.033 0.000 1.178 343 R HN 0.634 nan 8.270 nan 0.000 0.445 344 L N 5.528 126.771 121.223 0.034 0.000 2.317 344 L HA 0.591 4.931 4.340 0.000 0.000 0.281 344 L C -1.348 175.547 176.870 0.042 0.000 1.024 344 L CA -0.356 54.512 54.840 0.047 0.000 0.810 344 L CB 1.583 43.692 42.059 0.084 0.000 1.240 344 L HN 0.645 nan 8.230 nan 0.000 0.427 345 I N 5.997 126.597 120.570 0.050 0.000 2.498 345 I HA 0.507 4.677 4.170 0.000 0.000 0.290 345 I C -0.339 175.813 176.117 0.058 0.000 1.032 345 I CA -0.432 60.890 61.300 0.037 0.000 1.073 345 I CB 1.773 39.789 38.000 0.026 0.000 1.251 345 I HN 0.607 nan 8.210 nan 0.000 0.426 346 I N 2.330 122.922 120.570 0.037 0.000 2.957 346 I HA 0.728 4.898 4.170 0.000 0.000 0.310 346 I C -0.878 175.254 176.117 0.026 0.000 1.063 346 I CA -0.929 60.406 61.300 0.057 0.000 1.033 346 I CB 2.243 40.265 38.000 0.037 0.000 1.230 346 I HN 0.624 nan 8.210 nan 0.000 0.447 347 R N 3.283 123.804 120.500 0.034 0.000 2.513 347 R HA 0.543 4.883 4.340 0.000 0.000 0.301 347 R C -1.134 175.202 176.300 0.059 0.000 0.968 347 R CA -0.706 55.401 56.100 0.012 0.000 0.872 347 R CB 1.712 31.992 30.300 -0.032 0.000 1.177 347 R HN 0.802 nan 8.270 nan 0.000 0.444 348 R N 2.768 123.299 120.500 0.052 0.000 2.459 348 R HA 0.115 4.455 4.340 0.000 0.000 0.281 348 R C -0.515 175.824 176.300 0.066 0.000 1.050 348 R CA -0.683 55.479 56.100 0.103 0.000 1.055 348 R CB 0.798 31.147 30.300 0.082 0.000 1.045 348 R HN 0.518 nan 8.270 nan 0.000 0.495 349 Y N 2.492 122.747 120.300 -0.074 0.000 2.597 349 Y HA -0.053 4.497 4.550 0.000 0.000 0.336 349 Y C 0.475 176.297 175.900 -0.129 0.000 1.216 349 Y CA 1.534 59.504 58.100 -0.218 0.000 1.463 349 Y CB 0.465 38.522 38.460 -0.672 0.000 1.303 349 Y HN 1.008 nan 8.280 nan 0.000 0.576 357 R N 1.308 121.798 120.500 -0.016 0.000 2.312 357 R HA 0.434 4.774 4.340 0.000 0.000 0.311 357 R C -0.338 175.955 176.300 -0.012 0.000 1.004 357 R CA -0.490 55.603 56.100 -0.013 0.000 0.902 357 R CB 1.205 31.499 30.300 -0.009 0.000 1.073 357 R HN 0.621 nan 8.270 nan 0.000 0.457 358 E N 1.527 121.717 120.200 -0.016 0.000 3.056 358 E HA -0.108 4.242 4.350 0.000 0.000 0.264 358 E C -0.458 176.133 176.600 -0.015 0.000 0.899 358 E CA 0.618 57.005 56.400 -0.021 0.000 0.966 358 E CB 0.077 29.754 29.700 -0.038 0.000 0.913 358 E HN 0.598 nan 8.360 nan 0.000 0.522 359 S N 2.630 118.322 115.700 -0.013 0.000 2.547 359 S HA 0.637 5.107 4.470 0.000 0.000 0.281 359 S C -0.626 173.968 174.600 -0.010 0.000 1.118 359 S CA -1.341 56.857 58.200 -0.004 0.000 0.947 359 S CB 1.757 64.960 63.200 0.006 0.000 1.053 359 S HN 0.254 nan 8.310 nan 0.000 0.482 360 R N 1.993 122.488 120.500 -0.007 0.000 2.500 360 R HA 0.584 4.924 4.340 0.000 0.000 0.277 360 R C 0.079 176.392 176.300 0.020 0.000 1.026 360 R CA -0.650 55.453 56.100 0.005 0.000 1.058 360 R CB 0.677 30.978 30.300 0.001 0.000 1.078 360 R HN 0.937 nan 8.270 nan 0.000 0.509 361 Q N 0.362 120.176 119.800 0.023 0.000 2.421 361 Q HA 0.755 5.095 4.340 0.000 0.000 0.280 361 Q C -1.013 175.007 176.000 0.034 0.000 1.085 361 Q CA -0.982 54.841 55.803 0.034 0.000 0.807 361 Q CB 2.044 30.802 28.738 0.034 0.000 1.405 361 Q HN 0.760 nan 8.270 nan 0.000 0.419 362 C N -1.920 117.406 119.300 0.043 0.000 3.318 362 C HA 0.765 5.225 4.460 0.000 0.000 0.322 362 C C -2.816 172.198 174.990 0.040 0.000 1.398 362 C CA -1.931 57.109 59.018 0.037 0.000 1.339 362 C CB 1.454 29.214 27.740 0.033 0.000 1.668 362 C HN 0.799 nan 8.230 nan 0.000 0.462 363 P HA 0.321 nan 4.420 nan 0.000 0.271 363 P C -0.680 176.618 177.300 -0.003 0.000 1.218 363 P CA 0.341 63.454 63.100 0.023 0.000 0.780 363 P CB 0.449 32.161 31.700 0.020 0.000 0.901 364 I N 4.409 124.959 120.570 -0.033 0.000 2.416 364 I HA 0.155 4.325 4.170 0.000 0.000 0.288 364 I C -1.845 174.174 176.117 -0.163 0.000 1.051 364 I CA -2.234 59.011 61.300 -0.092 0.000 1.375 364 I CB 0.198 38.117 38.000 -0.134 0.000 1.407 364 I HN 0.139 nan 8.210 nan 0.000 0.516 365 P HA -0.013 nan 4.420 nan 0.000 0.265 365 P C 0.770 177.812 177.300 -0.429 0.000 1.193 365 P CA 0.015 62.907 63.100 -0.347 0.000 0.765 365 P CB 0.625 31.973 31.700 -0.587 0.000 0.823 366 S N 2.765 118.311 115.700 -0.257 0.000 2.389 366 S HA -0.315 4.155 4.470 0.000 0.000 0.231 366 S C 1.691 176.199 174.600 -0.154 0.000 1.052 366 S CA 1.790 59.895 58.200 -0.157 0.000 1.053 366 S CB -1.515 61.673 63.200 -0.021 0.000 0.886 366 S HN 0.673 nan 8.310 nan 0.000 0.456 367 H N 0.709 119.756 119.070 -0.039 0.000 2.457 367 H HA 0.134 4.690 4.556 0.000 0.000 0.294 367 H C 2.017 177.321 175.328 -0.040 0.000 1.064 367 H CA 1.258 57.287 56.048 -0.032 0.000 1.330 367 H CB -0.769 28.983 29.762 -0.018 0.000 1.395 367 H HN 0.424 nan 8.280 nan 0.000 0.541 368 V N 1.459 121.207 119.914 -0.277 0.000 2.591 368 V HA -0.136 3.985 4.120 0.000 0.000 0.249 368 V C 2.806 178.813 176.094 -0.146 0.000 1.053 368 V CA 0.979 63.188 62.300 -0.150 0.000 1.068 368 V CB -0.422 31.294 31.823 -0.178 0.000 0.689 368 V HN 0.239 nan 8.190 nan 0.000 0.462 369 I N -0.529 119.915 120.570 -0.209 0.000 2.286 369 I HA -0.197 3.973 4.170 0.000 0.000 0.248 369 I C 1.369 177.398 176.117 -0.147 0.000 1.115 369 I CA 1.191 62.349 61.300 -0.238 0.000 1.392 369 I CB -0.153 37.615 38.000 -0.386 0.000 1.065 369 I HN 0.325 nan 8.210 nan 0.000 0.418 370 Q N 2.652 122.397 119.800 -0.091 0.000 2.452 370 Q HA 0.015 4.355 4.340 0.000 0.000 0.230 370 Q C 0.760 176.742 176.000 -0.030 0.000 1.180 370 Q CA 0.050 55.827 55.803 -0.044 0.000 0.914 370 Q CB 0.582 29.311 28.738 -0.015 0.000 1.408 370 Q HN 0.480 nan 8.270 nan 0.000 0.520 371 K N 1.170 121.548 120.400 -0.037 0.000 2.418 371 K HA 0.089 4.409 4.320 0.000 0.000 0.208 371 K C 0.593 177.186 176.600 -0.012 0.000 1.261 371 K CA -0.189 56.084 56.287 -0.023 0.000 0.874 371 K CB -0.309 32.171 32.500 -0.034 0.000 1.451 371 K HN 0.219 nan 8.250 nan 0.000 0.466 377 Y N -0.496 119.808 120.300 0.007 0.000 2.773 377 Y HA 0.794 5.344 4.550 0.000 0.000 0.323 377 Y C -1.119 174.789 175.900 0.014 0.000 1.183 377 Y CA -0.577 57.529 58.100 0.011 0.000 1.144 377 Y CB 0.784 39.252 38.460 0.012 0.000 1.340 377 Y HN 0.130 nan 8.280 nan 0.000 0.531 378 D N 1.201 121.612 120.400 0.017 0.000 2.467 378 D HA 0.443 5.083 4.640 0.000 0.000 0.220 378 D C -0.534 175.782 176.300 0.028 0.000 1.103 378 D CA 0.178 54.191 54.000 0.021 0.000 0.886 378 D CB 0.702 41.513 40.800 0.018 0.000 1.025 378 D HN 0.563 nan 8.370 nan 0.000 0.514 385 D N 1.543 121.962 120.400 0.031 0.000 2.106 385 D HA -0.094 4.546 4.640 0.000 0.000 0.191 385 D C 1.994 178.319 176.300 0.042 0.000 0.997 385 D CA 2.623 56.643 54.000 0.034 0.000 0.834 385 D CB -0.093 40.730 40.800 0.037 0.000 0.956 385 D HN 0.633 nan 8.370 nan 0.000 0.448 386 I N 0.464 121.062 120.570 0.048 0.000 2.179 386 I HA -0.191 3.979 4.170 0.000 0.000 0.242 386 I C 1.405 177.558 176.117 0.060 0.000 1.088 386 I CA 0.288 61.620 61.300 0.052 0.000 1.357 386 I CB -0.124 37.908 38.000 0.053 0.000 1.051 386 I HN -0.048 nan 8.210 nan 0.000 0.409 390 L N 1.285 122.558 121.223 0.082 0.000 2.042 390 L HA -0.153 4.187 4.340 0.000 0.000 0.210 390 L C 2.342 179.258 176.870 0.075 0.000 1.076 390 L CA 1.891 56.772 54.840 0.068 0.000 0.749 390 L CB -0.416 41.684 42.059 0.070 0.000 0.893 390 L HN 0.153 nan 8.230 nan 0.000 0.432 391 F N 0.893 120.830 119.950 -0.021 0.000 2.069 391 F HA -0.229 4.299 4.527 0.000 0.000 0.298 391 F C 2.749 178.503 175.800 -0.077 0.000 1.113 391 F CA 1.598 59.570 58.000 -0.047 0.000 1.214 391 F CB -0.144 38.832 39.000 -0.040 0.000 0.978 391 F HN -0.146 nan 8.300 nan 0.000 0.474 392 R N 0.436 121.031 120.500 0.159 0.000 2.189 392 R HA -0.121 4.219 4.340 0.000 0.000 0.223 392 R C 1.194 177.461 176.300 -0.055 0.000 1.092 392 R CA 0.465 56.590 56.100 0.043 0.000 0.989 392 R CB -0.732 29.634 30.300 0.110 0.000 0.876 392 R HN 0.420 nan 8.270 nan 0.000 0.457 396 N N 2.883 121.463 118.700 -0.200 0.000 2.421 396 N HA 0.200 4.940 4.740 0.000 0.000 0.260 396 N C 1.154 176.666 175.510 0.003 0.000 1.173 396 N CA 0.101 53.110 53.050 -0.069 0.000 0.960 396 N CB 1.416 39.892 38.487 -0.019 0.000 1.273 396 N HN 0.773 nan 8.380 nan 0.000 0.497 397 V N 0.708 120.640 119.914 0.032 0.000 3.141 397 V HA 0.031 4.151 4.120 0.000 0.000 0.265 397 V C 0.935 177.139 176.094 0.184 0.000 1.126 397 V CA 0.694 63.102 62.300 0.181 0.000 1.141 397 V CB -0.665 31.282 31.823 0.207 0.000 0.743 397 V HN 0.459 nan 8.190 nan 0.000 0.492 401 F N -1.202 118.793 119.950 0.076 0.000 2.754 401 F HA 0.847 5.374 4.527 0.000 0.000 0.320 401 F C -1.252 174.646 175.800 0.163 0.000 1.156 401 F CA -0.606 57.465 58.000 0.119 0.000 0.950 401 F CB 1.903 40.966 39.000 0.106 0.000 1.388 401 F HN 0.344 nan 8.300 nan 0.000 0.485 402 H N 1.646 120.911 119.070 0.324 0.000 3.800 402 H HA 0.424 4.980 4.556 0.000 0.000 0.501 402 H C -2.139 173.387 175.328 0.329 0.000 1.751 402 H CA -0.771 55.387 56.048 0.183 0.000 1.651 402 H CB 0.217 30.012 29.762 0.056 0.000 2.581 402 H HN 0.783 nan 8.280 nan 0.000 0.618 403 L N 1.720 123.343 121.223 0.666 0.000 2.387 403 L HA 0.527 4.867 4.340 0.000 0.000 0.266 403 L C 1.112 178.348 176.870 0.610 0.000 1.059 403 L CA -0.439 54.736 54.840 0.558 0.000 0.801 403 L CB 1.701 44.117 42.059 0.596 0.000 1.223 403 L HN 0.433 nan 8.230 nan 0.000 0.456 404 T N 0.778 115.500 114.554 0.281 0.000 3.080 404 T HA 0.385 4.735 4.350 0.000 0.000 0.280 404 T C -0.523 173.809 174.700 -0.613 0.000 0.926 404 T CA -0.035 62.072 62.100 0.012 0.000 0.883 404 T CB 0.335 69.254 68.868 0.084 0.000 1.194 404 T HN 0.386 nan 8.240 nan 0.000 0.541 405 L N 1.091 122.006 121.223 -0.513 0.000 2.545 405 L HA 0.644 4.984 4.340 0.000 0.000 0.258 405 L C -2.273 174.554 176.870 -0.073 0.000 0.942 405 L CA -0.792 53.724 54.840 -0.541 0.000 0.855 405 L CB 1.856 43.767 42.059 -0.246 0.000 1.374 405 L HN -0.004 nan 8.230 nan 0.000 0.411 406 L N 3.047 124.320 121.223 0.083 0.000 2.408 406 L HA 0.683 5.023 4.340 0.000 0.000 0.268 406 L C -0.679 176.267 176.870 0.127 0.000 0.986 406 L CA -0.393 54.583 54.840 0.227 0.000 0.820 406 L CB 2.244 44.536 42.059 0.389 0.000 1.303 406 L HN 0.580 nan 8.230 nan 0.000 0.411 407 S N 1.544 117.298 115.700 0.091 0.000 2.594 407 S HA 0.642 5.112 4.470 0.000 0.000 0.296 407 S C -0.751 173.870 174.600 0.035 0.000 1.124 407 S CA -0.557 57.674 58.200 0.051 0.000 1.011 407 S CB 1.502 64.722 63.200 0.032 0.000 1.016 407 S HN 0.244 nan 8.310 nan 0.000 0.485 408 V N 3.510 123.421 119.914 -0.004 0.000 2.583 408 V HA 0.506 4.626 4.120 0.000 0.000 0.287 408 V C 0.451 176.471 176.094 -0.123 0.000 1.051 408 V CA -0.718 61.534 62.300 -0.081 0.000 1.010 408 V CB 0.688 32.420 31.823 -0.151 0.000 0.988 408 V HN 0.925 nan 8.190 nan 0.000 0.478 409 C N 5.952 125.166 119.300 -0.144 0.000 2.535 409 C HA 0.678 5.138 4.460 0.000 0.000 0.319 409 C C -0.654 174.287 174.990 -0.082 0.000 1.171 409 C CA -0.801 58.166 59.018 -0.085 0.000 1.394 409 C CB 0.276 28.018 27.740 0.004 0.000 1.990 409 C HN 0.816 nan 8.230 nan 0.000 0.466 410 F N 5.171 125.146 119.950 0.043 0.000 2.420 410 F HA 0.628 5.156 4.527 0.000 0.000 0.342 410 F C 1.015 176.720 175.800 -0.158 0.000 1.113 410 F CA -0.531 57.447 58.000 -0.037 0.000 1.059 410 F CB 1.176 40.170 39.000 -0.011 0.000 1.128 410 F HN 0.939 nan 8.300 nan 0.000 0.475 411 C N 0.950 120.305 119.300 0.091 0.000 3.321 411 C HA 0.599 5.059 4.460 0.000 0.000 0.363 411 C C 0.030 175.013 174.990 -0.013 0.000 1.705 411 C CA -1.244 57.760 59.018 -0.024 0.000 1.298 411 C CB 1.198 28.938 27.740 -0.000 0.000 2.086 411 C HN 0.908 nan 8.230 nan 0.000 0.438 412 N N -0.085 118.600 118.700 -0.024 0.000 2.671 412 N HA -0.141 4.600 4.740 0.000 0.000 0.261 412 N C -1.235 174.261 175.510 -0.023 0.000 1.053 412 N CA 0.278 53.317 53.050 -0.018 0.000 0.732 412 N CB -1.103 37.397 38.487 0.022 0.000 0.887 412 N HN 0.691 nan 8.380 nan 0.000 0.546 413 L N 1.378 122.561 121.223 -0.067 0.000 2.276 413 L HA 0.459 4.799 4.340 0.000 0.000 0.286 413 L C 0.977 177.816 176.870 -0.051 0.000 1.061 413 L CA 0.278 55.078 54.840 -0.066 0.000 0.807 413 L CB 1.143 43.114 42.059 -0.147 0.000 1.177 413 L HN 0.214 nan 8.230 nan 0.000 0.429 414 K N 0.000 120.392 120.400 -0.014 0.000 2.780 414 K HA 0.000 4.320 4.320 0.000 0.000 0.191 414 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 414 K CB 0.000 32.377 32.500 -0.204 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543