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 2fdy_1_B DATA FIRST_RESID 32 DATA SEQUENCE KLPPGPTPLP FIGNYLQLNT EQMYNSLMKI SERYGPVFTI HLGPRRVVVL DATA SEQUENCE CGHDAVREAL VDQAEEFSGR GEQATFDWVF KGYGVVFSNG ERAKQLRRFS DATA SEQUENCE IATLRDFGVG KRGIEERIQE EAGFLIDALR GTGGANIDPT FFLSRTVSNV DATA SEQUENCE ISSIVFGDRF DYKDKEFLSL LRMMLGIFQF TSTSTGQLYE MFSSVMKHLP DATA SEQUENCE GPQQQAFQLL QGLEDFIAKK VEHNQRTLDP NSPRDFIDSF LIRMQEEEKN DATA SEQUENCE PNTEFYLKNL VMTTLNLFIG GTETVSTTLR YGFLLLMKHP EVEAKVHEEI DATA SEQUENCE DRVIGKNRQP KFEDRAKMPY MEAVIHEIQR FGDVIPMSLA RRVKKDTKFR DATA SEQUENCE DFFLPKGTEV YPMLGSVLRD PSFFSNPQDF NPQHFLNEKG QFKKSDAFVP DATA SEQUENCE FSIGKRNCFG EGLARMELFL FFTTVMQNFR LKSSQSPKDI DVSPKHVGFA DATA SEQUENCE TIPRNYTMSF LPRH 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.793 176.600 0.322 0.000 0.988 32 K CA 0.000 56.448 56.287 0.268 0.000 0.838 32 K CB 0.000 32.666 32.500 0.277 0.000 1.064 33 L N 3.492 124.846 121.223 0.218 0.000 2.483 33 L HA 0.188 4.528 4.340 0.001 0.000 0.275 33 L C -2.010 174.843 176.870 -0.029 0.000 1.220 33 L CA -0.943 53.959 54.840 0.103 0.000 0.833 33 L CB -0.471 41.617 42.059 0.049 0.000 1.102 33 L HN -0.116 nan 8.230 nan 0.000 0.490 34 P HA 0.032 nan 4.420 nan 0.000 0.266 34 P C -2.333 174.801 177.300 -0.277 0.000 1.193 34 P CA -0.606 62.047 63.100 -0.746 0.000 0.770 34 P CB -0.132 31.110 31.700 -0.764 0.000 0.836 35 P HA 0.227 nan 4.420 nan 0.000 0.272 35 P C -0.181 177.039 177.300 -0.134 0.000 1.223 35 P CA 0.359 63.466 63.100 0.012 0.000 0.784 35 P CB 0.799 32.627 31.700 0.212 0.000 0.923 36 G N 1.216 109.780 108.800 -0.394 0.000 2.523 36 G HA2 0.435 4.395 3.960 0.001 0.000 0.291 36 G HA3 0.435 4.395 3.960 0.001 0.000 0.291 36 G C -3.287 171.119 174.900 -0.823 0.000 1.450 36 G CA -0.992 43.573 45.100 -0.892 0.000 0.790 36 G HN 0.369 nan 8.290 nan 0.000 0.496 37 P HA 0.174 nan 4.420 nan 0.000 0.267 37 P C 0.213 177.442 177.300 -0.118 0.000 1.200 37 P CA 0.298 63.261 63.100 -0.227 0.000 0.772 37 P CB 0.390 32.025 31.700 -0.108 0.000 0.855 38 T N 5.572 120.097 114.554 -0.048 0.000 2.817 38 T HA 0.189 4.540 4.350 0.001 0.000 0.295 38 T C -1.685 172.951 174.700 -0.106 0.000 0.958 38 T CA -0.407 61.654 62.100 -0.064 0.000 1.157 38 T CB -0.358 68.498 68.868 -0.020 0.000 0.898 38 T HN 0.439 nan 8.240 nan 0.000 0.536 39 P HA 0.393 nan 4.420 nan 0.000 0.282 39 P C -0.885 176.333 177.300 -0.135 0.000 1.259 39 P CA -0.765 62.183 63.100 -0.253 0.000 0.826 39 P CB 1.019 32.300 31.700 -0.699 0.000 1.064 40 L N 2.342 123.531 121.223 -0.057 0.000 2.352 40 L HA 0.464 4.804 4.340 0.001 0.000 0.269 40 L C -2.155 174.735 176.870 0.033 0.000 1.034 40 L CA -2.499 52.345 54.840 0.006 0.000 0.806 40 L CB 0.491 42.584 42.059 0.056 0.000 1.244 40 L HN 0.218 nan 8.230 nan 0.000 0.447 41 P HA 0.016 nan 4.420 nan 0.000 0.261 41 P C 0.311 177.756 177.300 0.241 0.000 1.183 41 P CA 0.408 63.579 63.100 0.119 0.000 0.761 41 P CB 0.187 31.949 31.700 0.103 0.000 0.785 42 F N 3.556 123.549 119.950 0.072 0.000 2.578 42 F HA -0.358 4.170 4.527 0.001 0.000 0.656 42 F C 1.167 177.100 175.800 0.222 0.000 0.490 42 F CA 2.344 60.417 58.000 0.121 0.000 0.743 42 F CB -1.629 37.432 39.000 0.101 0.000 1.626 42 F HN 0.343 nan 8.300 nan 0.000 0.260 43 I N -0.538 120.110 120.570 0.131 0.000 3.291 43 I HA 0.397 4.567 4.170 0.001 0.000 0.279 43 I C 1.785 177.973 176.117 0.117 0.000 1.294 43 I CA 0.812 62.242 61.300 0.216 0.000 1.428 43 I CB -1.099 37.095 38.000 0.324 0.000 1.070 43 I HN 0.830 nan 8.210 nan 0.000 0.478 44 G N 3.059 111.878 108.800 0.032 0.000 2.629 44 G HA2 -0.421 3.540 3.960 0.001 0.000 0.313 44 G HA3 -0.421 3.540 3.960 0.001 0.000 0.313 44 G C 0.251 175.172 174.900 0.034 0.000 1.217 44 G CA 0.944 46.051 45.100 0.011 0.000 0.994 44 G HN 0.617 nan 8.290 nan 0.000 0.549 45 N N 0.124 118.865 118.700 0.069 0.000 2.321 45 N HA 0.351 5.091 4.740 0.001 0.000 0.242 45 N C 1.108 176.666 175.510 0.079 0.000 1.141 45 N CA 0.344 53.426 53.050 0.053 0.000 0.864 45 N CB 0.213 38.726 38.487 0.044 0.000 1.100 45 N HN 0.529 nan 8.380 nan 0.000 0.510 46 Y N 1.443 121.764 120.300 0.035 0.000 2.151 46 Y HA -0.195 4.356 4.550 0.001 0.000 0.284 46 Y C 1.306 177.250 175.900 0.073 0.000 1.166 46 Y CA 1.580 59.728 58.100 0.080 0.000 1.163 46 Y CB -0.166 38.436 38.460 0.236 0.000 0.974 46 Y HN 0.141 nan 8.280 nan 0.000 0.511 47 L N -0.040 121.090 121.223 -0.155 0.000 2.456 47 L HA -0.151 4.190 4.340 0.001 0.000 0.224 47 L C 1.285 178.046 176.870 -0.182 0.000 1.148 47 L CA 1.040 55.729 54.840 -0.251 0.000 0.825 47 L CB -0.421 41.605 42.059 -0.055 0.000 0.937 47 L HN 0.295 nan 8.230 nan 0.000 0.450 48 Q N -0.385 119.343 119.800 -0.120 0.000 2.172 48 Q HA 0.379 4.720 4.340 0.001 0.000 0.217 48 Q C -0.515 175.441 176.000 -0.073 0.000 0.832 48 Q CA 0.033 55.791 55.803 -0.076 0.000 1.010 48 Q CB 0.817 29.535 28.738 -0.034 0.000 1.133 48 Q HN 0.367 nan 8.270 nan 0.000 0.489 49 L N -0.103 121.053 121.223 -0.112 0.000 2.350 49 L HA 0.533 4.873 4.340 0.001 0.000 0.260 49 L C -0.731 176.089 176.870 -0.083 0.000 1.015 49 L CA -1.219 53.584 54.840 -0.062 0.000 0.821 49 L CB 1.840 43.894 42.059 -0.008 0.000 1.370 49 L HN -0.093 nan 8.230 nan 0.000 0.416 50 N N -0.673 118.014 118.700 -0.020 0.000 2.569 50 N HA 0.169 4.909 4.740 0.001 0.000 0.254 50 N C 0.682 176.221 175.510 0.047 0.000 1.004 50 N CA -0.298 52.752 53.050 -0.001 0.000 0.904 50 N CB 1.292 39.781 38.487 0.004 0.000 1.165 50 N HN 0.658 nan 8.380 nan 0.000 0.513 51 T N -0.041 114.561 114.554 0.079 0.000 2.897 51 T HA -0.191 4.159 4.350 0.001 0.000 0.271 51 T C 1.098 175.837 174.700 0.065 0.000 1.084 51 T CA 1.232 63.389 62.100 0.095 0.000 1.123 51 T CB -0.110 68.841 68.868 0.138 0.000 0.865 51 T HN 0.660 nan 8.240 nan 0.000 0.496 52 E N 0.017 120.252 120.200 0.059 0.000 2.481 52 E HA -0.011 4.340 4.350 0.001 0.000 0.195 52 E C 0.587 177.227 176.600 0.068 0.000 1.047 52 E CA 0.234 56.666 56.400 0.054 0.000 0.867 52 E CB 0.294 30.024 29.700 0.051 0.000 0.858 52 E HN 0.238 nan 8.360 nan 0.000 0.513 53 Q N 0.328 120.171 119.800 0.072 0.000 3.966 53 Q HA 0.115 4.455 4.340 0.001 0.000 0.198 53 Q C 0.141 176.200 176.000 0.098 0.000 0.872 53 Q CA -0.135 55.723 55.803 0.091 0.000 0.767 53 Q CB 0.475 29.261 28.738 0.080 0.000 1.516 53 Q HN 0.260 nan 8.270 nan 0.000 0.434 54 M N -0.118 119.553 119.600 0.117 0.000 2.159 54 M HA -0.135 4.346 4.480 0.001 0.000 0.263 54 M C 1.502 177.891 176.300 0.148 0.000 1.063 54 M CA 1.308 56.683 55.300 0.125 0.000 1.110 54 M CB -0.706 31.982 32.600 0.146 0.000 1.374 54 M HN 0.518 nan 8.290 nan 0.000 0.411 55 Y N 2.103 122.445 120.300 0.070 0.000 2.145 55 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 55 Y C 2.114 178.052 175.900 0.064 0.000 1.145 55 Y CA 1.781 59.922 58.100 0.069 0.000 1.148 55 Y CB -0.509 37.977 38.460 0.043 0.000 0.981 55 Y HN 0.304 nan 8.280 nan 0.000 0.507 56 N N -0.228 118.454 118.700 -0.030 0.000 2.120 56 N HA -0.163 4.577 4.740 0.001 0.000 0.188 56 N C 1.992 177.431 175.510 -0.118 0.000 1.024 56 N CA 1.543 54.525 53.050 -0.113 0.000 0.852 56 N CB -0.577 37.921 38.487 0.019 0.000 1.003 56 N HN 0.330 nan 8.380 nan 0.000 0.424 57 S N 1.500 117.170 115.700 -0.050 0.000 2.353 57 S HA -0.028 4.443 4.470 0.001 0.000 0.222 57 S C 2.180 176.744 174.600 -0.061 0.000 1.035 57 S CA 0.793 58.968 58.200 -0.040 0.000 1.025 57 S CB -0.397 62.800 63.200 -0.004 0.000 0.902 57 S HN 0.247 nan 8.310 nan 0.000 0.440 58 L N 0.993 122.198 121.223 -0.030 0.000 2.046 58 L HA -0.124 4.217 4.340 0.001 0.000 0.208 58 L C 2.622 179.453 176.870 -0.065 0.000 1.077 58 L CA 1.348 56.217 54.840 0.049 0.000 0.747 58 L CB -0.498 41.665 42.059 0.173 0.000 0.896 58 L HN 0.392 nan 8.230 nan 0.000 0.432 59 M N 0.154 119.617 119.600 -0.228 0.000 2.117 59 M HA -0.265 4.216 4.480 0.001 0.000 0.262 59 M C 2.366 178.568 176.300 -0.163 0.000 1.065 59 M CA 1.837 56.984 55.300 -0.255 0.000 1.114 59 M CB -0.092 32.231 32.600 -0.461 0.000 1.361 59 M HN 0.052 nan 8.290 nan 0.000 0.408 60 K N 0.417 120.729 120.400 -0.147 0.000 2.097 60 K HA -0.183 4.137 4.320 0.001 0.000 0.206 60 K C 1.756 178.277 176.600 -0.131 0.000 1.049 60 K CA 1.827 58.047 56.287 -0.111 0.000 0.933 60 K CB -0.432 32.020 32.500 -0.081 0.000 0.717 60 K HN 0.620 nan 8.250 nan 0.000 0.442 61 I N -1.520 118.938 120.570 -0.186 0.000 3.059 61 I HA -0.016 4.154 4.170 0.001 0.000 0.270 61 I C 1.917 177.808 176.117 -0.376 0.000 1.238 61 I CA 1.014 62.187 61.300 -0.213 0.000 1.478 61 I CB 0.004 37.859 38.000 -0.241 0.000 1.097 61 I HN -0.026 nan 8.210 nan 0.000 0.455 62 S N 1.046 116.461 115.700 -0.475 0.000 2.406 62 S HA -0.140 4.330 4.470 0.001 0.000 0.228 62 S C 1.852 176.390 174.600 -0.104 0.000 1.020 62 S CA 1.448 59.438 58.200 -0.350 0.000 0.965 62 S CB -0.483 62.721 63.200 0.008 0.000 0.798 62 S HN 0.687 nan 8.310 nan 0.000 0.488 63 E N 0.320 120.460 120.200 -0.101 0.000 2.338 63 E HA -0.096 4.255 4.350 0.001 0.000 0.197 63 E C 2.191 178.729 176.600 -0.105 0.000 1.007 63 E CA 0.573 56.933 56.400 -0.066 0.000 0.849 63 E CB -0.041 29.622 29.700 -0.062 0.000 0.774 63 E HN 0.446 nan 8.360 nan 0.000 0.506 64 R N -0.461 119.934 120.500 -0.175 0.000 2.175 64 R HA 0.006 4.346 4.340 0.001 0.000 0.202 64 R C 0.962 176.970 176.300 -0.487 0.000 1.018 64 R CA 0.553 56.447 56.100 -0.343 0.000 1.029 64 R CB 0.354 30.375 30.300 -0.465 0.000 0.959 64 R HN 0.169 nan 8.270 nan 0.000 0.480 65 Y N -0.931 119.298 120.300 -0.118 0.000 2.462 65 Y HA 0.397 4.948 4.550 0.001 0.000 0.253 65 Y C 0.884 176.810 175.900 0.043 0.000 1.095 65 Y CA 0.500 58.572 58.100 -0.047 0.000 1.283 65 Y CB 1.520 39.928 38.460 -0.085 0.000 1.138 65 Y HN 0.278 nan 8.280 nan 0.000 0.522 66 G N 0.420 109.318 108.800 0.163 0.000 2.353 66 G HA2 -0.121 3.839 3.960 0.001 0.000 0.615 66 G HA3 -0.121 3.839 3.960 0.001 0.000 0.615 66 G C -2.306 172.764 174.900 0.285 0.000 1.280 66 G CA -0.457 44.765 45.100 0.202 0.000 1.000 66 G HN -0.146 nan 8.290 nan 0.000 0.516 67 P HA 0.138 nan 4.420 nan 0.000 0.225 67 P C 0.476 177.953 177.300 0.295 0.000 1.156 67 P CA 1.017 64.279 63.100 0.271 0.000 0.787 67 P CB 0.339 32.164 31.700 0.209 0.000 0.802 68 V N 2.023 122.123 119.914 0.310 0.000 2.380 68 V HA 0.390 4.510 4.120 0.001 0.000 0.286 68 V C -0.328 175.827 176.094 0.102 0.000 1.015 68 V CA -0.652 61.768 62.300 0.199 0.000 0.834 68 V CB 0.732 32.772 31.823 0.362 0.000 1.009 68 V HN 0.025 nan 8.190 nan 0.000 0.428 69 F N 1.367 121.281 119.950 -0.060 0.000 2.629 69 F HA 0.856 5.383 4.527 0.001 0.000 0.316 69 F C -0.235 175.459 175.800 -0.176 0.000 1.081 69 F CA -0.880 57.032 58.000 -0.147 0.000 0.954 69 F CB 1.657 40.610 39.000 -0.079 0.000 1.337 69 F HN 0.161 nan 8.300 nan 0.000 0.474 70 T N 3.140 117.676 114.554 -0.031 0.000 2.799 70 T HA 0.626 4.976 4.350 0.001 0.000 0.286 70 T C -1.101 173.589 174.700 -0.016 0.000 0.973 70 T CA -0.143 61.877 62.100 -0.133 0.000 1.035 70 T CB 1.156 69.948 68.868 -0.127 0.000 0.932 70 T HN 0.622 nan 8.240 nan 0.000 0.469 71 I N 2.193 122.675 120.570 -0.147 0.000 2.785 71 I HA 0.438 4.608 4.170 0.001 0.000 0.302 71 I C -1.302 174.665 176.117 -0.250 0.000 1.069 71 I CA -0.875 60.399 61.300 -0.044 0.000 1.045 71 I CB 1.966 39.975 38.000 0.016 0.000 1.236 71 I HN 0.625 nan 8.210 nan 0.000 0.429 72 H N 6.512 125.513 119.070 -0.116 0.000 2.718 72 H HA 0.480 5.036 4.556 0.001 0.000 0.295 72 H C -0.912 174.314 175.328 -0.169 0.000 1.051 72 H CA -0.406 55.559 56.048 -0.138 0.000 1.260 72 H CB 0.902 30.604 29.762 -0.100 0.000 1.403 72 H HN 0.330 nan 8.280 nan 0.000 0.488 73 L N 3.984 125.101 121.223 -0.177 0.000 2.404 73 L HA 0.276 4.616 4.340 0.001 0.000 0.277 73 L C 1.249 177.901 176.870 -0.363 0.000 1.184 73 L CA -0.009 54.685 54.840 -0.242 0.000 1.013 73 L CB -0.540 41.364 42.059 -0.258 0.000 1.318 73 L HN 0.998 nan 8.230 nan 0.000 0.435 74 G N 4.136 112.675 108.800 -0.436 0.000 2.550 74 G HA2 -0.282 3.678 3.960 0.001 0.000 0.277 74 G HA3 -0.282 3.678 3.960 0.001 0.000 0.277 74 G C -1.685 173.003 174.900 -0.354 0.000 1.190 74 G CA 0.073 44.776 45.100 -0.663 0.000 0.971 74 G HN 0.515 nan 8.290 nan 0.000 0.559 75 P HA 0.085 nan 4.420 nan 0.000 0.245 75 P C 0.514 177.767 177.300 -0.079 0.000 1.212 75 P CA 0.435 63.458 63.100 -0.128 0.000 0.774 75 P CB 0.103 31.777 31.700 -0.043 0.000 0.999 76 R N 1.322 121.731 120.500 -0.152 0.000 2.288 76 R HA 0.225 4.565 4.340 0.001 0.000 0.330 76 R C 0.587 176.750 176.300 -0.228 0.000 1.069 76 R CA -0.341 55.665 56.100 -0.157 0.000 0.941 76 R CB 0.234 30.430 30.300 -0.173 0.000 0.998 76 R HN 0.017 nan 8.270 nan 0.000 0.452 77 R N 2.738 123.095 120.500 -0.239 0.000 2.267 77 R HA 0.204 4.545 4.340 0.001 0.000 0.319 77 R C -1.048 175.038 176.300 -0.356 0.000 1.067 77 R CA -0.164 55.683 56.100 -0.421 0.000 0.936 77 R CB 0.701 30.816 30.300 -0.309 0.000 1.006 77 R HN 0.321 nan 8.270 nan 0.000 0.452 78 V N 5.474 125.129 119.914 -0.432 0.000 2.638 78 V HA 0.311 4.432 4.120 0.001 0.000 0.306 78 V C -0.613 175.262 176.094 -0.366 0.000 1.052 78 V CA -0.967 61.104 62.300 -0.382 0.000 0.885 78 V CB 2.045 33.539 31.823 -0.549 0.000 0.999 78 V HN 0.514 nan 8.190 nan 0.000 0.424 79 V N 5.505 125.254 119.914 -0.275 0.000 2.383 79 V HA 0.345 4.466 4.120 0.001 0.000 0.275 79 V C 0.024 175.935 176.094 -0.305 0.000 1.036 79 V CA -0.336 61.800 62.300 -0.274 0.000 0.889 79 V CB 1.738 33.473 31.823 -0.146 0.000 0.985 79 V HN 0.647 nan 8.190 nan 0.000 0.459 80 V N 7.178 126.750 119.914 -0.569 0.000 2.465 80 V HA 0.428 4.548 4.120 0.001 0.000 0.279 80 V C -0.018 175.824 176.094 -0.419 0.000 1.045 80 V CA -0.493 61.459 62.300 -0.581 0.000 0.938 80 V CB 1.444 32.586 31.823 -1.135 0.000 0.986 80 V HN 0.595 nan 8.190 nan 0.000 0.467 81 L N 4.602 125.728 121.223 -0.162 0.000 2.305 81 L HA 0.569 4.909 4.340 0.001 0.000 0.284 81 L C -0.673 176.210 176.870 0.021 0.000 1.013 81 L CA -0.191 54.620 54.840 -0.049 0.000 0.819 81 L CB 1.522 43.541 42.059 -0.066 0.000 1.227 81 L HN 0.639 nan 8.230 nan 0.000 0.417 82 C N 2.121 121.477 119.300 0.093 0.000 2.493 82 C HA 0.925 5.385 4.460 0.001 0.000 0.326 82 C C 0.704 175.775 174.990 0.134 0.000 1.200 82 C CA -0.749 58.350 59.018 0.136 0.000 1.739 82 C CB 0.929 28.791 27.740 0.204 0.000 2.300 82 C HN 1.069 nan 8.230 nan 0.000 0.500 83 G N 1.416 110.294 108.800 0.131 0.000 2.716 83 G HA2 -0.141 3.819 3.960 0.001 0.000 0.686 83 G HA3 -0.141 3.819 3.960 0.001 0.000 0.686 83 G C 0.407 175.377 174.900 0.116 0.000 1.337 83 G CA 0.290 45.480 45.100 0.150 0.000 0.829 83 G HN 1.125 nan 8.290 nan 0.000 0.599 84 H N 1.235 120.327 119.070 0.036 0.000 2.319 84 H HA -0.130 4.426 4.556 0.001 0.000 0.297 84 H C 2.159 177.496 175.328 0.015 0.000 1.097 84 H CA 2.743 58.754 56.048 -0.062 0.000 1.285 84 H CB 0.023 29.588 29.762 -0.328 0.000 1.368 84 H HN 0.629 nan 8.280 nan 0.000 0.495 85 D N 0.483 120.995 120.400 0.186 0.000 2.092 85 D HA -0.118 4.522 4.640 0.001 0.000 0.193 85 D C 2.426 178.748 176.300 0.037 0.000 0.994 85 D CA 1.836 55.920 54.000 0.140 0.000 0.828 85 D CB -0.639 40.294 40.800 0.222 0.000 0.963 85 D HN 0.515 nan 8.370 nan 0.000 0.450 86 A N 0.247 123.121 122.820 0.089 0.000 1.883 86 A HA -0.170 4.151 4.320 0.001 0.000 0.217 86 A C 2.485 180.103 177.584 0.055 0.000 1.186 86 A CA 1.546 53.680 52.037 0.160 0.000 0.624 86 A CB -0.888 18.221 19.000 0.183 0.000 0.822 86 A HN 0.157 nan 8.150 nan 0.000 0.444 87 V N -0.166 119.705 119.914 -0.071 0.000 2.261 87 V HA -0.250 3.870 4.120 0.001 0.000 0.246 87 V C 2.675 178.633 176.094 -0.227 0.000 1.047 87 V CA 2.353 64.552 62.300 -0.168 0.000 1.015 87 V CB -0.769 30.959 31.823 -0.157 0.000 0.642 87 V HN 0.670 nan 8.190 nan 0.000 0.446 88 R N -0.098 120.226 120.500 -0.293 0.000 2.081 88 R HA -0.186 4.154 4.340 0.001 0.000 0.235 88 R C 2.297 178.519 176.300 -0.130 0.000 1.131 88 R CA 1.830 57.778 56.100 -0.254 0.000 0.960 88 R CB -0.222 29.838 30.300 -0.400 0.000 0.856 88 R HN 0.609 nan 8.270 nan 0.000 0.436 89 E N -0.432 119.736 120.200 -0.054 0.000 2.118 89 E HA -0.221 4.130 4.350 0.001 0.000 0.195 89 E C 1.753 178.374 176.600 0.036 0.000 0.992 89 E CA 1.403 57.847 56.400 0.073 0.000 0.804 89 E CB -0.026 29.790 29.700 0.193 0.000 0.741 89 E HN 0.490 nan 8.360 nan 0.000 0.458 90 A N 0.383 123.042 122.820 -0.267 0.000 1.862 90 A HA -0.036 4.284 4.320 0.001 0.000 0.211 90 A C 1.968 179.133 177.584 -0.698 0.000 1.220 90 A CA 0.462 51.898 52.037 -1.003 0.000 0.616 90 A CB -0.373 17.405 19.000 -2.037 0.000 0.878 90 A HN 0.087 nan 8.150 nan 0.000 0.453 91 L N -0.414 120.535 121.223 -0.456 0.000 2.275 91 L HA -0.064 4.277 4.340 0.001 0.000 0.215 91 L C 2.077 178.894 176.870 -0.089 0.000 1.119 91 L CA 1.183 55.899 54.840 -0.207 0.000 0.790 91 L CB -0.168 41.798 42.059 -0.154 0.000 0.919 91 L HN 0.240 nan 8.230 nan 0.000 0.443 92 V N -1.865 117.998 119.914 -0.085 0.000 2.870 92 V HA -0.001 4.119 4.120 0.001 0.000 0.232 92 V C 1.720 177.822 176.094 0.012 0.000 1.161 92 V CA 0.622 62.910 62.300 -0.019 0.000 1.204 92 V CB -0.232 31.584 31.823 -0.012 0.000 1.003 92 V HN 0.192 nan 8.190 nan 0.000 0.499 93 D N 0.370 120.780 120.400 0.016 0.000 2.218 93 D HA -0.147 4.493 4.640 0.001 0.000 0.204 93 D C 1.498 177.848 176.300 0.082 0.000 0.976 93 D CA 1.209 55.241 54.000 0.054 0.000 0.853 93 D CB 0.029 40.870 40.800 0.068 0.000 0.939 93 D HN 0.468 nan 8.370 nan 0.000 0.481 94 Q N -0.641 119.210 119.800 0.086 0.000 2.182 94 Q HA 0.410 4.750 4.340 0.001 0.000 0.305 94 Q C 1.159 177.274 176.000 0.192 0.000 0.880 94 Q CA -0.309 55.599 55.803 0.174 0.000 1.131 94 Q CB 1.256 30.179 28.738 0.308 0.000 1.237 94 Q HN 0.062 nan 8.270 nan 0.000 0.447 95 A N 0.939 123.822 122.820 0.104 0.000 1.929 95 A HA -0.330 3.991 4.320 0.001 0.000 0.221 95 A C 1.954 179.606 177.584 0.114 0.000 1.211 95 A CA 2.328 54.419 52.037 0.091 0.000 0.657 95 A CB -0.207 18.827 19.000 0.057 0.000 0.827 95 A HN 0.428 nan 8.150 nan 0.000 0.462 96 E N 0.049 120.307 120.200 0.097 0.000 2.047 96 E HA -0.166 4.184 4.350 0.001 0.000 0.191 96 E C 1.889 178.524 176.600 0.058 0.000 0.987 96 E CA 1.837 58.279 56.400 0.069 0.000 0.799 96 E CB -0.378 29.354 29.700 0.053 0.000 0.752 96 E HN 0.735 nan 8.360 nan 0.000 0.449 97 E N -1.222 119.026 120.200 0.080 0.000 2.204 97 E HA -0.131 4.219 4.350 0.001 0.000 0.194 97 E C 0.737 177.231 176.600 -0.177 0.000 0.989 97 E CA 0.697 57.077 56.400 -0.033 0.000 0.824 97 E CB -0.110 29.582 29.700 -0.014 0.000 0.756 97 E HN 0.301 nan 8.360 nan 0.000 0.477 98 F N 0.046 119.959 119.950 -0.062 0.000 2.684 98 F HA 0.099 4.627 4.527 0.001 0.000 0.298 98 F C 1.588 177.353 175.800 -0.058 0.000 1.120 98 F CA -0.140 57.808 58.000 -0.087 0.000 1.332 98 F CB 0.553 39.472 39.000 -0.135 0.000 0.986 98 F HN -0.097 nan 8.300 nan 0.000 0.524 99 S N -1.265 114.482 115.700 0.079 0.000 2.631 99 S HA 0.240 4.710 4.470 0.001 0.000 0.217 99 S C 1.112 175.726 174.600 0.022 0.000 0.958 99 S CA -0.073 58.158 58.200 0.052 0.000 0.920 99 S CB -0.513 62.712 63.200 0.043 0.000 0.776 99 S HN 0.180 nan 8.310 nan 0.000 0.517 100 G N 1.024 109.824 108.800 0.000 0.000 2.537 100 G HA2 0.521 4.482 3.960 0.001 0.000 0.273 100 G HA3 0.521 4.482 3.960 0.001 0.000 0.273 100 G C -0.629 174.278 174.900 0.012 0.000 1.189 100 G CA -1.061 44.034 45.100 -0.008 0.000 0.881 100 G HN 0.453 nan 8.290 nan 0.000 0.535 101 R N 0.048 120.559 120.500 0.018 0.000 2.338 101 R HA 0.561 4.902 4.340 0.001 0.000 0.317 101 R C 0.719 177.061 176.300 0.071 0.000 0.968 101 R CA 0.148 56.273 56.100 0.041 0.000 0.849 101 R CB 0.897 31.218 30.300 0.034 0.000 1.128 101 R HN 0.650 nan 8.270 nan 0.000 0.448 102 G N 2.385 111.246 108.800 0.101 0.000 2.509 102 G HA2 0.259 4.219 3.960 0.001 0.000 0.269 102 G HA3 0.259 4.219 3.960 0.001 0.000 0.269 102 G C -0.895 174.111 174.900 0.176 0.000 1.416 102 G CA -0.551 44.622 45.100 0.122 0.000 1.052 102 G HN 0.731 nan 8.290 nan 0.000 0.542 103 E N -1.575 118.728 120.200 0.173 0.000 2.249 103 E HA 0.557 4.907 4.350 0.001 0.000 0.263 103 E C -1.231 175.481 176.600 0.188 0.000 0.950 103 E CA -0.941 55.558 56.400 0.165 0.000 0.827 103 E CB 1.937 31.690 29.700 0.088 0.000 1.220 103 E HN 0.169 nan 8.360 nan 0.000 0.411 104 Q N 0.856 120.718 119.800 0.104 0.000 2.695 104 Q HA 0.278 4.618 4.340 0.001 0.000 0.246 104 Q C -0.013 175.998 176.000 0.019 0.000 0.961 104 Q CA -0.183 55.678 55.803 0.097 0.000 0.708 104 Q CB 1.381 30.212 28.738 0.154 0.000 1.282 104 Q HN 0.808 nan 8.270 nan 0.000 0.482 105 A N 2.503 125.381 122.820 0.097 0.000 1.915 105 A HA -0.234 4.086 4.320 0.001 0.000 0.220 105 A C 1.744 179.546 177.584 0.362 0.000 1.198 105 A CA 2.707 54.858 52.037 0.190 0.000 0.647 105 A CB -0.427 18.645 19.000 0.120 0.000 0.825 105 A HN 0.690 nan 8.150 nan 0.000 0.456 106 T N -0.783 113.922 114.554 0.252 0.000 2.652 106 T HA -0.130 4.221 4.350 0.001 0.000 0.267 106 T C 1.559 176.216 174.700 -0.071 0.000 1.039 106 T CA 1.759 63.883 62.100 0.039 0.000 1.153 106 T CB -0.470 68.250 68.868 -0.247 0.000 0.863 106 T HN 0.482 nan 8.240 nan 0.000 0.428 107 F N 1.379 121.305 119.950 -0.041 0.000 2.234 107 F HA -0.026 4.501 4.527 0.001 0.000 0.299 107 F C 2.434 178.233 175.800 -0.000 0.000 1.087 107 F CA 0.548 58.519 58.000 -0.047 0.000 1.340 107 F CB -0.202 38.617 39.000 -0.302 0.000 1.031 107 F HN 0.084 nan 8.300 nan 0.000 0.500 108 D N -0.775 119.624 120.400 -0.002 0.000 2.350 108 D HA -0.191 4.450 4.640 0.001 0.000 0.216 108 D C 1.723 178.065 176.300 0.070 0.000 0.968 108 D CA 0.566 54.571 54.000 0.010 0.000 0.894 108 D CB -0.320 40.452 40.800 -0.048 0.000 0.909 108 D HN 0.432 nan 8.370 nan 0.000 0.520 109 W N 0.862 122.107 121.300 -0.090 0.000 2.363 109 W HA -0.183 4.477 4.660 0.000 0.000 0.296 109 W C 2.036 178.408 176.519 -0.245 0.000 1.212 109 W CA 1.045 58.230 57.345 -0.267 0.000 1.260 109 W CB -0.127 28.960 29.460 -0.622 0.000 1.131 109 W HN -0.180 nan 8.180 nan 0.000 0.530 110 V N -0.439 119.474 119.914 -0.002 0.000 2.795 110 V HA -0.032 4.088 4.120 0.001 0.000 0.243 110 V C 1.764 177.660 176.094 -0.330 0.000 1.069 110 V CA 1.359 63.514 62.300 -0.242 0.000 1.089 110 V CB -0.469 31.247 31.823 -0.179 0.000 0.756 110 V HN 0.094 nan 8.190 nan 0.000 0.471 111 F N 0.517 120.498 119.950 0.051 0.000 2.293 111 F HA 0.213 4.740 4.527 0.000 0.000 0.297 111 F C 1.596 177.499 175.800 0.172 0.000 1.089 111 F CA 0.723 58.801 58.000 0.130 0.000 1.377 111 F CB -0.202 38.906 39.000 0.180 0.000 1.051 111 F HN -0.005 nan 8.300 nan 0.000 0.511 112 K N 0.486 121.008 120.400 0.204 0.000 3.003 112 K HA -0.264 4.057 4.320 0.001 0.000 0.257 112 K C 1.051 177.724 176.600 0.122 0.000 0.958 112 K CA 0.365 56.739 56.287 0.146 0.000 0.707 112 K CB -1.920 30.664 32.500 0.139 0.000 1.279 112 K HN 0.667 nan 8.250 nan 0.000 0.479 113 G N -1.628 107.248 108.800 0.127 0.000 2.179 113 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 113 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 113 G C -0.094 174.739 174.900 -0.112 0.000 0.977 113 G CA 0.556 45.645 45.100 -0.017 0.000 0.641 113 G HN 0.359 nan 8.290 nan 0.000 0.533 114 Y N 0.286 120.719 120.300 0.221 0.000 2.432 114 Y HA 0.564 5.114 4.550 0.001 0.000 0.322 114 Y C 1.144 177.194 175.900 0.250 0.000 1.246 114 Y CA 0.369 58.592 58.100 0.204 0.000 1.268 114 Y CB 1.551 40.127 38.460 0.194 0.000 1.276 114 Y HN 1.205 nan 8.280 nan 0.000 0.499 115 G N -0.277 108.714 108.800 0.319 0.000 2.712 115 G HA2 -0.185 3.776 3.960 0.001 0.000 0.683 115 G HA3 -0.185 3.776 3.960 0.001 0.000 0.683 115 G C 0.076 175.043 174.900 0.111 0.000 1.320 115 G CA -0.370 44.865 45.100 0.225 0.000 0.847 115 G HN 0.853 nan 8.290 nan 0.000 0.553 116 V N 0.190 120.153 119.914 0.081 0.000 2.591 116 V HA -0.013 4.107 4.120 0.001 0.000 0.249 116 V C 2.831 178.893 176.094 -0.054 0.000 1.053 116 V CA 2.717 65.059 62.300 0.071 0.000 1.068 116 V CB -0.142 31.807 31.823 0.209 0.000 0.689 116 V HN 0.940 nan 8.190 nan 0.000 0.462 117 V N -0.285 119.478 119.914 -0.251 0.000 2.283 117 V HA -0.121 3.999 4.120 0.001 0.000 0.243 117 V C 1.817 177.506 176.094 -0.675 0.000 1.039 117 V CA 2.181 64.129 62.300 -0.586 0.000 1.016 117 V CB -0.671 30.526 31.823 -1.044 0.000 0.650 117 V HN 0.569 nan 8.190 nan 0.000 0.449 118 F N 0.811 120.659 119.950 -0.170 0.000 2.660 118 F HA 0.266 4.793 4.527 0.001 0.000 0.297 118 F C 1.211 176.987 175.800 -0.041 0.000 1.132 118 F CA -0.164 57.781 58.000 -0.092 0.000 1.372 118 F CB -0.215 38.732 39.000 -0.089 0.000 1.003 118 F HN 0.119 nan 8.300 nan 0.000 0.524 119 S N -0.670 115.059 115.700 0.047 0.000 2.713 119 S HA 0.553 5.023 4.470 0.001 0.000 0.283 119 S C -0.275 174.330 174.600 0.008 0.000 1.161 119 S CA -0.759 57.454 58.200 0.021 0.000 0.999 119 S CB 1.940 65.142 63.200 0.004 0.000 1.039 119 S HN 0.126 nan 8.310 nan 0.000 0.548 120 N N -1.136 117.560 118.700 -0.007 0.000 2.697 120 N HA 0.607 5.347 4.740 0.001 0.000 0.272 120 N C 0.550 176.053 175.510 -0.010 0.000 1.381 120 N CA 0.265 53.312 53.050 -0.005 0.000 0.797 120 N CB 1.500 39.985 38.487 -0.004 0.000 1.523 120 N HN 1.072 nan 8.380 nan 0.000 0.518 121 G N 1.120 109.916 108.800 -0.006 0.000 2.594 121 G HA2 -0.333 3.627 3.960 0.001 0.000 0.297 121 G HA3 -0.333 3.627 3.960 0.001 0.000 0.297 121 G C 0.794 175.692 174.900 -0.003 0.000 1.273 121 G CA 0.560 45.658 45.100 -0.005 0.000 0.974 121 G HN 0.600 nan 8.290 nan 0.000 0.552 122 E N 0.263 120.461 120.200 -0.003 0.000 2.153 122 E HA -0.130 4.220 4.350 0.001 0.000 0.194 122 E C 2.590 179.178 176.600 -0.020 0.000 0.988 122 E CA 1.446 57.844 56.400 -0.003 0.000 0.811 122 E CB -0.254 29.448 29.700 0.005 0.000 0.746 122 E HN 0.530 nan 8.360 nan 0.000 0.466 123 R N 0.265 120.749 120.500 -0.027 0.000 2.070 123 R HA -0.129 4.212 4.340 0.001 0.000 0.233 123 R C 2.230 178.499 176.300 -0.050 0.000 1.137 123 R CA 1.546 57.613 56.100 -0.055 0.000 0.945 123 R CB -0.218 30.056 30.300 -0.044 0.000 0.845 123 R HN 0.105 nan 8.270 nan 0.000 0.430 124 A N 1.157 123.965 122.820 -0.019 0.000 1.877 124 A HA -0.202 4.119 4.320 0.001 0.000 0.216 124 A C 2.116 179.708 177.584 0.012 0.000 1.186 124 A CA 1.696 53.735 52.037 0.004 0.000 0.620 124 A CB -0.528 18.478 19.000 0.009 0.000 0.822 124 A HN 0.395 nan 8.150 nan 0.000 0.443 125 K N -1.189 119.215 120.400 0.006 0.000 2.020 125 K HA -0.277 4.044 4.320 0.001 0.000 0.212 125 K C 2.418 179.029 176.600 0.017 0.000 1.050 125 K CA 2.025 58.320 56.287 0.013 0.000 0.929 125 K CB -0.158 32.349 32.500 0.012 0.000 0.714 125 K HN 0.449 nan 8.250 nan 0.000 0.443 126 Q N 0.690 120.487 119.800 -0.005 0.000 2.020 126 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 126 Q C 1.953 177.958 176.000 0.008 0.000 0.982 126 Q CA 1.622 57.420 55.803 -0.008 0.000 0.838 126 Q CB -0.148 28.517 28.738 -0.122 0.000 0.899 126 Q HN 0.335 nan 8.270 nan 0.000 0.423 127 L N -0.296 120.897 121.223 -0.049 0.000 2.093 127 L HA -0.130 4.210 4.340 0.001 0.000 0.208 127 L C 2.605 179.579 176.870 0.174 0.000 1.085 127 L CA 1.426 56.304 54.840 0.063 0.000 0.755 127 L CB -0.439 41.654 42.059 0.056 0.000 0.904 127 L HN 0.223 nan 8.230 nan 0.000 0.435 128 R N 0.534 121.082 120.500 0.081 0.000 2.066 128 R HA -0.174 4.166 4.340 0.001 0.000 0.232 128 R C 2.508 178.723 176.300 -0.141 0.000 1.131 128 R CA 1.346 57.421 56.100 -0.042 0.000 0.955 128 R CB -0.124 30.178 30.300 0.004 0.000 0.851 128 R HN 0.156 nan 8.270 nan 0.000 0.432 129 R N -0.478 120.013 120.500 -0.015 0.000 2.080 129 R HA -0.194 4.146 4.340 0.001 0.000 0.236 129 R C 2.149 178.474 176.300 0.041 0.000 1.137 129 R CA 2.041 58.136 56.100 -0.008 0.000 0.943 129 R CB -0.502 29.826 30.300 0.046 0.000 0.846 129 R HN 0.298 nan 8.270 nan 0.000 0.431 130 F N 1.011 120.982 119.950 0.035 0.000 2.134 130 F HA -0.173 4.354 4.527 0.001 0.000 0.299 130 F C 2.227 178.091 175.800 0.107 0.000 1.097 130 F CA 1.895 59.946 58.000 0.086 0.000 1.264 130 F CB -0.349 38.801 39.000 0.249 0.000 1.001 130 F HN -0.018 nan 8.300 nan 0.000 0.479 131 S N 1.024 116.928 115.700 0.340 0.000 2.359 131 S HA -0.190 4.280 4.470 0.001 0.000 0.224 131 S C 2.114 176.703 174.600 -0.019 0.000 1.035 131 S CA 1.758 60.160 58.200 0.337 0.000 1.018 131 S CB -0.547 62.813 63.200 0.266 0.000 0.876 131 S HN 0.426 nan 8.310 nan 0.000 0.448 132 I N 1.458 121.828 120.570 -0.334 0.000 2.252 132 I HA -0.190 3.980 4.170 0.001 0.000 0.245 132 I C 2.678 178.708 176.117 -0.145 0.000 1.102 132 I CA 1.056 62.175 61.300 -0.302 0.000 1.385 132 I CB -0.492 37.288 38.000 -0.368 0.000 1.064 132 I HN 0.264 nan 8.210 nan 0.000 0.414 133 A N 0.442 123.157 122.820 -0.174 0.000 1.902 133 A HA -0.187 4.133 4.320 0.001 0.000 0.217 133 A C 2.385 179.847 177.584 -0.203 0.000 1.181 133 A CA 2.409 54.335 52.037 -0.185 0.000 0.623 133 A CB -1.051 17.818 19.000 -0.217 0.000 0.818 133 A HN 0.372 nan 8.150 nan 0.000 0.443 134 T N 0.170 114.556 114.554 -0.281 0.000 2.777 134 T HA -0.078 4.272 4.350 0.001 0.000 0.266 134 T C 1.753 176.565 174.700 0.187 0.000 1.040 134 T CA 1.346 63.345 62.100 -0.169 0.000 1.141 134 T CB -0.299 68.332 68.868 -0.394 0.000 0.868 134 T HN 0.181 nan 8.240 nan 0.000 0.444 135 L N 1.142 122.496 121.223 0.219 0.000 2.042 135 L HA -0.017 4.323 4.340 0.001 0.000 0.210 135 L C 2.542 179.503 176.870 0.152 0.000 1.076 135 L CA 1.636 56.622 54.840 0.244 0.000 0.749 135 L CB -0.731 41.441 42.059 0.188 0.000 0.893 135 L HN 0.155 nan 8.230 nan 0.000 0.432 136 R N -0.611 119.917 120.500 0.047 0.000 2.081 136 R HA -0.148 4.192 4.340 0.001 0.000 0.235 136 R C 1.791 178.065 176.300 -0.043 0.000 1.131 136 R CA 1.401 57.498 56.100 -0.004 0.000 0.960 136 R CB -0.389 29.885 30.300 -0.043 0.000 0.856 136 R HN 0.372 nan 8.270 nan 0.000 0.436 137 D N -0.234 120.097 120.400 -0.115 0.000 2.265 137 D HA -0.149 4.491 4.640 0.001 0.000 0.208 137 D C 0.666 176.742 176.300 -0.373 0.000 0.977 137 D CA 1.162 54.997 54.000 -0.275 0.000 0.871 137 D CB -0.001 40.548 40.800 -0.417 0.000 0.925 137 D HN 0.173 nan 8.370 nan 0.000 0.485 138 F N -0.707 119.236 119.950 -0.011 0.000 2.639 138 F HA 0.345 4.872 4.527 0.001 0.000 0.300 138 F C 1.816 177.620 175.800 0.007 0.000 1.109 138 F CA -0.000 58.007 58.000 0.012 0.000 1.335 138 F CB 0.781 39.809 39.000 0.047 0.000 1.014 138 F HN 0.011 nan 8.300 nan 0.000 0.537 139 G N -0.541 108.314 108.800 0.092 0.000 2.238 139 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 139 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 139 G C 0.149 175.065 174.900 0.026 0.000 0.996 139 G CA -0.148 44.984 45.100 0.053 0.000 0.632 139 G HN 0.038 nan 8.290 nan 0.000 0.503 140 V N 1.611 121.551 119.914 0.043 0.000 2.557 140 V HA 0.370 4.490 4.120 0.001 0.000 0.301 140 V C 1.964 178.045 176.094 -0.022 0.000 1.026 140 V CA 1.939 64.242 62.300 0.005 0.000 1.137 140 V CB 0.537 32.380 31.823 0.033 0.000 0.917 140 V HN 2.081 nan 8.190 nan 0.000 0.484 141 G N 4.018 112.782 108.800 -0.060 0.000 2.179 141 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 141 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 141 G C 0.167 175.050 174.900 -0.028 0.000 0.977 141 G CA 0.552 45.621 45.100 -0.052 0.000 0.641 141 G HN 0.642 nan 8.290 nan 0.000 0.533 142 K N -1.403 118.980 120.400 -0.029 0.000 2.313 142 K HA 0.672 4.992 4.320 0.001 0.000 0.235 142 K C 1.054 177.645 176.600 -0.015 0.000 1.035 142 K CA -1.018 55.261 56.287 -0.014 0.000 0.868 142 K CB 1.169 33.661 32.500 -0.013 0.000 1.232 142 K HN -0.019 nan 8.250 nan 0.000 0.459 143 R N 0.973 121.472 120.500 -0.002 0.000 2.127 143 R HA -0.100 4.240 4.340 0.001 0.000 0.238 143 R C 1.815 178.112 176.300 -0.004 0.000 1.134 143 R CA 2.133 58.234 56.100 0.001 0.000 0.975 143 R CB -1.028 29.276 30.300 0.006 0.000 0.865 143 R HN 0.923 nan 8.270 nan 0.000 0.447 144 G N 0.392 109.192 108.800 0.000 0.000 2.476 144 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 144 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 144 G C 1.312 176.218 174.900 0.010 0.000 1.164 144 G CA 1.077 46.184 45.100 0.012 0.000 0.768 144 G HN 0.373 nan 8.290 nan 0.000 0.560 145 I N 0.477 121.046 120.570 -0.003 0.000 2.617 145 I HA 0.072 4.242 4.170 0.001 0.000 0.256 145 I C 2.453 178.534 176.117 -0.059 0.000 1.167 145 I CA 0.923 62.212 61.300 -0.018 0.000 1.469 145 I CB -0.125 37.859 38.000 -0.026 0.000 1.098 145 I HN 0.377 nan 8.210 nan 0.000 0.436 146 E N 0.337 120.497 120.200 -0.067 0.000 2.110 146 E HA -0.259 4.091 4.350 0.001 0.000 0.193 146 E C 1.942 178.508 176.600 -0.056 0.000 0.988 146 E CA 1.337 57.689 56.400 -0.080 0.000 0.804 146 E CB -0.031 29.646 29.700 -0.038 0.000 0.745 146 E HN 0.562 nan 8.360 nan 0.000 0.458 147 E N -0.038 120.143 120.200 -0.031 0.000 2.106 147 E HA -0.197 4.153 4.350 0.001 0.000 0.192 147 E C 2.234 178.814 176.600 -0.034 0.000 0.984 147 E CA 0.726 57.110 56.400 -0.026 0.000 0.806 147 E CB -0.017 29.677 29.700 -0.009 0.000 0.750 147 E HN 0.074 nan 8.360 nan 0.000 0.458 148 R N 0.812 121.300 120.500 -0.020 0.000 2.075 148 R HA -0.082 4.258 4.340 0.001 0.000 0.232 148 R C 2.185 178.473 176.300 -0.019 0.000 1.126 148 R CA 1.003 57.101 56.100 -0.002 0.000 0.963 148 R CB -0.099 30.216 30.300 0.025 0.000 0.858 148 R HN 0.135 nan 8.270 nan 0.000 0.435 149 I N 0.310 120.838 120.570 -0.069 0.000 2.315 149 I HA -0.273 3.897 4.170 0.001 0.000 0.248 149 I C 2.240 178.273 176.117 -0.139 0.000 1.117 149 I CA 1.282 62.490 61.300 -0.154 0.000 1.404 149 I CB -0.320 37.491 38.000 -0.316 0.000 1.071 149 I HN 0.340 nan 8.210 nan 0.000 0.419 150 Q N 0.478 120.214 119.800 -0.107 0.000 2.046 150 Q HA -0.266 4.074 4.340 0.001 0.000 0.200 150 Q C 2.166 178.102 176.000 -0.107 0.000 0.975 150 Q CA 1.692 57.446 55.803 -0.081 0.000 0.836 150 Q CB -0.197 28.507 28.738 -0.056 0.000 0.896 150 Q HN 0.491 nan 8.270 nan 0.000 0.428 151 E N 0.731 120.839 120.200 -0.153 0.000 2.077 151 E HA -0.254 4.096 4.350 0.001 0.000 0.193 151 E C 1.813 178.119 176.600 -0.490 0.000 0.989 151 E CA 1.115 57.311 56.400 -0.339 0.000 0.800 151 E CB 0.148 29.683 29.700 -0.274 0.000 0.746 151 E HN 0.142 nan 8.360 nan 0.000 0.452 152 E N 0.270 120.384 120.200 -0.142 0.000 2.106 152 E HA -0.108 4.242 4.350 0.001 0.000 0.192 152 E C 1.698 178.389 176.600 0.151 0.000 0.984 152 E CA 1.316 57.760 56.400 0.074 0.000 0.806 152 E CB -0.290 29.565 29.700 0.259 0.000 0.750 152 E HN 0.352 nan 8.360 nan 0.000 0.458 153 A N -0.081 122.882 122.820 0.239 0.000 1.972 153 A HA -0.032 4.288 4.320 0.001 0.000 0.219 153 A C 2.386 180.025 177.584 0.092 0.000 1.169 153 A CA 1.644 53.866 52.037 0.309 0.000 0.635 153 A CB -1.076 18.091 19.000 0.278 0.000 0.810 153 A HN 0.385 nan 8.150 nan 0.000 0.446 154 G N -1.207 107.552 108.800 -0.067 0.000 2.408 154 G HA2 -0.148 3.812 3.960 0.001 0.000 0.217 154 G HA3 -0.148 3.812 3.960 0.001 0.000 0.217 154 G C 1.442 176.337 174.900 -0.007 0.000 1.150 154 G CA 0.904 45.942 45.100 -0.104 0.000 0.776 154 G HN 0.535 nan 8.290 nan 0.000 0.542 155 F N -0.173 119.785 119.950 0.014 0.000 2.186 155 F HA 0.003 4.530 4.527 0.000 0.000 0.299 155 F C 2.447 178.185 175.800 -0.103 0.000 1.090 155 F CA 0.157 58.137 58.000 -0.033 0.000 1.307 155 F CB -0.071 38.923 39.000 -0.010 0.000 1.019 155 F HN 0.141 nan 8.300 nan 0.000 0.489 156 L N 0.569 121.841 121.223 0.082 0.000 2.017 156 L HA -0.213 4.128 4.340 0.001 0.000 0.208 156 L C 2.139 178.960 176.870 -0.083 0.000 1.073 156 L CA 1.635 56.425 54.840 -0.083 0.000 0.745 156 L CB -0.820 41.187 42.059 -0.087 0.000 0.894 156 L HN -0.005 nan 8.230 nan 0.000 0.432 157 I N 0.181 120.780 120.570 0.049 0.000 2.194 157 I HA -0.303 3.867 4.170 0.001 0.000 0.246 157 I C 2.235 178.423 176.117 0.118 0.000 1.093 157 I CA 1.416 62.812 61.300 0.160 0.000 1.355 157 I CB -1.569 36.491 38.000 0.101 0.000 1.046 157 I HN 0.350 nan 8.210 nan 0.000 0.413 158 D N 1.223 121.651 120.400 0.046 0.000 2.087 158 D HA -0.159 4.481 4.640 0.001 0.000 0.192 158 D C 2.285 178.526 176.300 -0.099 0.000 0.993 158 D CA 1.830 55.836 54.000 0.011 0.000 0.828 158 D CB -0.314 40.503 40.800 0.029 0.000 0.968 158 D HN 0.314 nan 8.370 nan 0.000 0.448 159 A N 0.931 123.596 122.820 -0.259 0.000 1.917 159 A HA -0.186 4.134 4.320 0.001 0.000 0.219 159 A C 2.455 179.724 177.584 -0.524 0.000 1.182 159 A CA 1.284 52.970 52.037 -0.585 0.000 0.633 159 A CB -0.915 17.380 19.000 -1.174 0.000 0.819 159 A HN 0.251 nan 8.150 nan 0.000 0.448 160 L N -1.575 119.389 121.223 -0.431 0.000 2.201 160 L HA -0.118 4.222 4.340 0.001 0.000 0.212 160 L C 2.833 179.549 176.870 -0.257 0.000 1.105 160 L CA 0.754 55.307 54.840 -0.478 0.000 0.775 160 L CB -0.485 41.051 42.059 -0.872 0.000 0.913 160 L HN 0.297 nan 8.230 nan 0.000 0.440 161 R N 0.308 120.816 120.500 0.013 0.000 2.073 161 R HA -0.023 4.317 4.340 0.001 0.000 0.229 161 R C 2.269 178.601 176.300 0.054 0.000 1.120 161 R CA 1.242 57.433 56.100 0.151 0.000 0.967 161 R CB -0.927 29.498 30.300 0.209 0.000 0.862 161 R HN 0.361 nan 8.270 nan 0.000 0.436 162 G N 0.720 109.520 108.800 0.001 0.000 2.501 162 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 162 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 162 G C 1.305 176.232 174.900 0.045 0.000 1.114 162 G CA 1.411 46.518 45.100 0.012 0.000 0.757 162 G HN 0.470 nan 8.290 nan 0.000 0.559 163 T N -2.115 112.469 114.554 0.050 0.000 3.160 163 T HA 0.311 4.661 4.350 0.001 0.000 0.257 163 T C 2.034 176.770 174.700 0.060 0.000 1.147 163 T CA 0.864 63.014 62.100 0.082 0.000 1.064 163 T CB -0.286 68.646 68.868 0.107 0.000 0.949 163 T HN 1.110 nan 8.240 nan 0.000 0.526 164 G N 1.098 109.930 108.800 0.054 0.000 2.280 164 G HA2 -0.053 3.907 3.960 0.001 0.000 0.282 164 G HA3 -0.053 3.907 3.960 0.001 0.000 0.282 164 G C 1.123 176.057 174.900 0.056 0.000 1.000 164 G CA 0.631 45.765 45.100 0.056 0.000 0.751 164 G HN 1.865 nan 8.290 nan 0.000 0.515 165 G N -2.307 106.527 108.800 0.057 0.000 2.175 165 G HA2 0.213 4.173 3.960 0.001 0.000 0.244 165 G HA3 0.213 4.173 3.960 0.001 0.000 0.244 165 G C 0.708 175.636 174.900 0.046 0.000 0.982 165 G CA 1.066 46.199 45.100 0.054 0.000 0.641 165 G HN 2.203 nan 8.290 nan 0.000 0.527 166 A N 0.010 122.860 122.820 0.050 0.000 2.386 166 A HA 0.598 4.918 4.320 0.001 0.000 0.248 166 A C 0.567 178.182 177.584 0.052 0.000 1.082 166 A CA 0.193 52.255 52.037 0.042 0.000 0.789 166 A CB 0.130 19.152 19.000 0.038 0.000 1.025 166 A HN 0.584 nan 8.150 nan 0.000 0.490 167 N N -0.101 118.621 118.700 0.035 0.000 2.407 167 N HA 0.384 5.124 4.740 0.001 0.000 0.250 167 N C -0.238 175.304 175.510 0.053 0.000 1.236 167 N CA 0.669 53.742 53.050 0.039 0.000 0.879 167 N CB 0.267 38.768 38.487 0.024 0.000 1.088 167 N HN 0.681 nan 8.380 nan 0.000 0.450 168 I N -2.542 118.075 120.570 0.079 0.000 3.093 168 I HA 0.381 4.551 4.170 0.001 0.000 0.308 168 I C -1.569 174.580 176.117 0.054 0.000 1.303 168 I CA -1.090 60.245 61.300 0.059 0.000 0.975 168 I CB 2.286 40.338 38.000 0.086 0.000 1.286 168 I HN 0.219 nan 8.210 nan 0.000 0.459 169 D N 4.677 125.062 120.400 -0.024 0.000 2.359 169 D HA 0.346 4.987 4.640 0.001 0.000 0.230 169 D C -1.634 174.632 176.300 -0.057 0.000 1.118 169 D CA -2.125 51.821 54.000 -0.091 0.000 0.844 169 D CB 1.803 42.526 40.800 -0.128 0.000 1.059 169 D HN 0.436 nan 8.370 nan 0.000 0.493 170 P HA -0.101 nan 4.420 nan 0.000 0.230 170 P C 1.178 178.513 177.300 0.058 0.000 1.158 170 P CA 0.489 63.659 63.100 0.117 0.000 0.769 170 P CB 0.345 32.224 31.700 0.298 0.000 0.807 171 T N 0.586 115.126 114.554 -0.024 0.000 2.565 171 T HA -0.252 4.099 4.350 0.001 0.000 0.265 171 T C 1.406 176.141 174.700 0.059 0.000 1.082 171 T CA 1.833 63.931 62.100 -0.004 0.000 1.173 171 T CB -1.200 67.645 68.868 -0.038 0.000 0.864 171 T HN 0.071 nan 8.240 nan 0.000 0.425 172 F N 0.998 120.896 119.950 -0.087 0.000 2.065 172 F HA -0.096 4.432 4.527 0.001 0.000 0.298 172 F C 2.029 177.849 175.800 0.033 0.000 1.112 172 F CA 1.295 59.269 58.000 -0.044 0.000 1.212 172 F CB -0.706 38.171 39.000 -0.205 0.000 0.975 172 F HN 0.202 nan 8.300 nan 0.000 0.476 173 F N -0.768 119.142 119.950 -0.066 0.000 2.102 173 F HA -0.252 4.275 4.527 0.001 0.000 0.298 173 F C 2.238 177.868 175.800 -0.283 0.000 1.105 173 F CA 0.371 58.239 58.000 -0.221 0.000 1.239 173 F CB -0.545 38.397 39.000 -0.096 0.000 0.991 173 F HN 0.033 nan 8.300 nan 0.000 0.474 174 L N -0.081 121.155 121.223 0.022 0.000 2.012 174 L HA -0.225 4.115 4.340 0.001 0.000 0.210 174 L C 2.509 179.277 176.870 -0.171 0.000 1.073 174 L CA 1.647 56.434 54.840 -0.088 0.000 0.748 174 L CB -1.181 40.889 42.059 0.019 0.000 0.891 174 L HN -0.054 nan 8.230 nan 0.000 0.431 175 S N -1.130 114.507 115.700 -0.105 0.000 2.368 175 S HA -0.177 4.293 4.470 0.001 0.000 0.225 175 S C 2.115 176.604 174.600 -0.186 0.000 1.030 175 S CA 0.931 59.103 58.200 -0.047 0.000 0.999 175 S CB -0.246 63.026 63.200 0.121 0.000 0.844 175 S HN 0.333 nan 8.310 nan 0.000 0.459 176 R N 0.857 121.024 120.500 -0.555 0.000 2.081 176 R HA -0.093 4.248 4.340 0.001 0.000 0.235 176 R C 2.155 178.155 176.300 -0.500 0.000 1.131 176 R CA 1.720 57.154 56.100 -1.110 0.000 0.960 176 R CB -0.892 28.669 30.300 -1.231 0.000 0.856 176 R HN 0.361 nan 8.270 nan 0.000 0.436 177 T N 0.764 115.105 114.554 -0.355 0.000 2.652 177 T HA -0.120 4.231 4.350 0.001 0.000 0.267 177 T C 1.927 176.503 174.700 -0.206 0.000 1.039 177 T CA 1.653 63.587 62.100 -0.277 0.000 1.153 177 T CB -0.294 68.295 68.868 -0.465 0.000 0.863 177 T HN 0.030 nan 8.240 nan 0.000 0.428 178 V N 1.198 120.947 119.914 -0.275 0.000 2.287 178 V HA -0.184 3.936 4.120 0.001 0.000 0.248 178 V C 2.724 178.856 176.094 0.063 0.000 1.053 178 V CA 2.088 64.352 62.300 -0.060 0.000 1.027 178 V CB -0.827 30.949 31.823 -0.077 0.000 0.646 178 V HN 0.498 nan 8.190 nan 0.000 0.447 179 S N 0.039 115.767 115.700 0.046 0.000 2.399 179 S HA -0.201 4.270 4.470 0.001 0.000 0.231 179 S C 1.868 176.652 174.600 0.305 0.000 1.022 179 S CA 1.536 59.858 58.200 0.204 0.000 0.983 179 S CB -0.502 62.920 63.200 0.369 0.000 0.803 179 S HN 0.645 nan 8.310 nan 0.000 0.480 180 N N 1.063 119.891 118.700 0.214 0.000 2.289 180 N HA -0.055 4.685 4.740 0.001 0.000 0.184 180 N C 1.623 177.238 175.510 0.174 0.000 1.016 180 N CA 1.128 54.303 53.050 0.208 0.000 0.872 180 N CB -0.591 37.986 38.487 0.151 0.000 0.973 180 N HN 0.294 nan 8.380 nan 0.000 0.433 181 V N 1.008 121.027 119.914 0.174 0.000 2.229 181 V HA -0.158 3.962 4.120 0.001 0.000 0.243 181 V C 2.246 178.399 176.094 0.098 0.000 1.042 181 V CA 1.123 63.506 62.300 0.139 0.000 1.000 181 V CB -0.483 31.434 31.823 0.158 0.000 0.637 181 V HN 0.166 nan 8.190 nan 0.000 0.446 182 I N 0.219 120.849 120.570 0.100 0.000 2.361 182 I HA -0.180 3.991 4.170 0.001 0.000 0.251 182 I C 2.427 178.556 176.117 0.020 0.000 1.133 182 I CA 1.482 62.812 61.300 0.049 0.000 1.413 182 I CB -0.339 37.689 38.000 0.046 0.000 1.073 182 I HN 0.223 nan 8.210 nan 0.000 0.424 183 S N -0.009 115.775 115.700 0.141 0.000 2.368 183 S HA -0.168 4.302 4.470 0.001 0.000 0.225 183 S C 2.103 176.725 174.600 0.037 0.000 1.030 183 S CA 1.539 59.820 58.200 0.135 0.000 0.999 183 S CB -0.419 63.033 63.200 0.421 0.000 0.844 183 S HN 0.558 nan 8.310 nan 0.000 0.459 184 S N 1.758 117.490 115.700 0.053 0.000 2.365 184 S HA -0.070 4.400 4.470 0.001 0.000 0.225 184 S C 1.796 176.368 174.600 -0.046 0.000 1.039 184 S CA 1.252 59.468 58.200 0.027 0.000 1.033 184 S CB -0.465 62.766 63.200 0.052 0.000 0.887 184 S HN 0.431 nan 8.310 nan 0.000 0.447 185 I N 1.390 121.915 120.570 -0.075 0.000 2.163 185 I HA -0.150 4.021 4.170 0.001 0.000 0.240 185 I C 2.488 178.445 176.117 -0.266 0.000 1.081 185 I CA 1.278 62.475 61.300 -0.171 0.000 1.353 185 I CB -0.582 37.379 38.000 -0.066 0.000 1.054 185 I HN 0.276 nan 8.210 nan 0.000 0.407 186 V N -2.011 117.748 119.914 -0.258 0.000 2.379 186 V HA -0.096 4.024 4.120 0.001 0.000 0.243 186 V C 2.086 178.046 176.094 -0.223 0.000 1.035 186 V CA 1.313 63.432 62.300 -0.300 0.000 1.035 186 V CB -0.879 30.599 31.823 -0.575 0.000 0.673 186 V HN 0.187 nan 8.190 nan 0.000 0.457 187 F N 2.011 121.935 119.950 -0.042 0.000 2.656 187 F HA 0.629 5.156 4.527 0.000 0.000 0.291 187 F C 2.121 177.868 175.800 -0.087 0.000 1.122 187 F CA 0.062 58.010 58.000 -0.086 0.000 1.427 187 F CB -0.701 38.217 39.000 -0.137 0.000 1.125 187 F HN 0.412 nan 8.300 nan 0.000 0.583 188 G N 0.784 109.624 108.800 0.066 0.000 2.147 188 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 188 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 188 G C -0.386 174.535 174.900 0.035 0.000 1.005 188 G CA 0.468 45.583 45.100 0.025 0.000 0.713 188 G HN 0.468 nan 8.290 nan 0.000 0.515 189 D N -1.416 119.009 120.400 0.041 0.000 2.639 189 D HA 0.687 5.327 4.640 0.001 0.000 0.271 189 D C 0.198 176.460 176.300 -0.063 0.000 1.254 189 D CA -0.560 53.428 54.000 -0.021 0.000 0.810 189 D CB 0.804 41.554 40.800 -0.083 0.000 1.351 189 D HN 0.521 nan 8.370 nan 0.000 0.427 190 R N -0.102 120.326 120.500 -0.119 0.000 2.930 190 R HA 0.649 4.990 4.340 0.001 0.000 0.257 190 R C -0.927 175.197 176.300 -0.292 0.000 1.107 190 R CA -0.876 55.127 56.100 -0.161 0.000 0.999 190 R CB 0.631 30.941 30.300 0.017 0.000 1.209 190 R HN 0.197 nan 8.270 nan 0.000 0.486 191 F N 1.589 121.567 119.950 0.047 0.000 2.375 191 F HA 0.150 4.677 4.527 0.001 0.000 0.362 191 F C 1.018 176.785 175.800 -0.056 0.000 1.129 191 F CA -0.268 57.735 58.000 0.005 0.000 1.154 191 F CB 0.384 39.361 39.000 -0.038 0.000 1.205 191 F HN 0.507 nan 8.300 nan 0.000 0.513 192 D N 2.426 122.857 120.400 0.051 0.000 2.405 192 D HA -0.232 4.409 4.640 0.001 0.000 0.232 192 D C 1.102 177.362 176.300 -0.066 0.000 1.240 192 D CA 0.359 54.297 54.000 -0.104 0.000 0.881 192 D CB 0.627 41.299 40.800 -0.213 0.000 1.222 192 D HN 0.635 nan 8.370 nan 0.000 0.482 193 Y N 0.393 120.668 120.300 -0.041 0.000 2.509 193 Y HA 0.137 4.687 4.550 0.000 0.000 0.293 193 Y C 1.116 177.058 175.900 0.070 0.000 1.133 193 Y CA 0.436 58.524 58.100 -0.020 0.000 1.283 193 Y CB 0.093 38.487 38.460 -0.111 0.000 1.001 193 Y HN 0.026 nan 8.280 nan 0.000 0.555 194 K N 1.471 121.773 120.400 -0.164 0.000 2.646 194 K HA 0.111 4.431 4.320 0.001 0.000 0.206 194 K C -0.751 175.849 176.600 -0.000 0.000 1.069 194 K CA -0.092 56.197 56.287 0.003 0.000 1.067 194 K CB -0.038 32.442 32.500 -0.034 0.000 0.807 194 K HN 0.449 nan 8.250 nan 0.000 0.482 195 D N 1.067 121.499 120.400 0.053 0.000 2.255 195 D HA 0.067 4.708 4.640 0.001 0.000 0.249 195 D C -0.041 176.359 176.300 0.168 0.000 1.078 195 D CA 0.099 54.165 54.000 0.110 0.000 0.896 195 D CB 1.303 42.218 40.800 0.190 0.000 1.194 195 D HN -0.077 nan 8.370 nan 0.000 0.429 196 K N 2.649 123.123 120.400 0.124 0.000 2.506 196 K HA 0.047 4.367 4.320 0.001 0.000 0.204 196 K C 0.962 177.610 176.600 0.080 0.000 1.045 196 K CA -0.160 56.185 56.287 0.098 0.000 1.074 196 K CB 0.422 32.946 32.500 0.040 0.000 0.842 196 K HN 0.484 nan 8.250 nan 0.000 0.514 197 E N -0.371 119.897 120.200 0.114 0.000 2.276 197 E HA -0.058 4.292 4.350 0.001 0.000 0.193 197 E C 1.188 177.746 176.600 -0.069 0.000 0.983 197 E CA 0.235 56.668 56.400 0.055 0.000 0.861 197 E CB 0.083 29.869 29.700 0.143 0.000 0.817 197 E HN 0.325 nan 8.360 nan 0.000 0.485 198 F N 0.914 120.732 119.950 -0.220 0.000 2.325 198 F HA -0.076 4.452 4.527 0.001 0.000 0.299 198 F C 1.832 177.523 175.800 -0.182 0.000 1.090 198 F CA 0.568 58.261 58.000 -0.512 0.000 1.392 198 F CB 0.065 38.609 39.000 -0.760 0.000 1.053 198 F HN 0.116 nan 8.300 nan 0.000 0.521 199 L N 0.566 121.836 121.223 0.078 0.000 2.042 199 L HA -0.201 4.140 4.340 0.001 0.000 0.210 199 L C 2.648 179.423 176.870 -0.159 0.000 1.076 199 L CA 2.381 57.253 54.840 0.053 0.000 0.749 199 L CB -1.246 40.826 42.059 0.022 0.000 0.893 199 L HN 0.303 nan 8.230 nan 0.000 0.432 200 S N -1.112 114.485 115.700 -0.170 0.000 2.383 200 S HA -0.156 4.314 4.470 0.001 0.000 0.227 200 S C 2.047 176.505 174.600 -0.236 0.000 1.026 200 S CA 1.386 59.485 58.200 -0.167 0.000 0.981 200 S CB -0.987 62.140 63.200 -0.122 0.000 0.818 200 S HN 0.510 nan 8.310 nan 0.000 0.472 201 L N 0.705 121.699 121.223 -0.381 0.000 2.093 201 L HA 0.068 4.408 4.340 0.001 0.000 0.208 201 L C 2.715 179.325 176.870 -0.434 0.000 1.085 201 L CA 0.974 55.572 54.840 -0.403 0.000 0.755 201 L CB -0.577 41.154 42.059 -0.547 0.000 0.904 201 L HN 0.318 nan 8.230 nan 0.000 0.435 202 L N -0.033 120.786 121.223 -0.674 0.000 2.046 202 L HA -0.230 4.110 4.340 0.001 0.000 0.208 202 L C 2.882 179.630 176.870 -0.202 0.000 1.077 202 L CA 1.489 56.024 54.840 -0.509 0.000 0.747 202 L CB -0.173 41.609 42.059 -0.462 0.000 0.896 202 L HN 0.247 nan 8.230 nan 0.000 0.432 203 R N -0.932 119.468 120.500 -0.166 0.000 2.115 203 R HA -0.150 4.190 4.340 0.001 0.000 0.230 203 R C 2.241 178.503 176.300 -0.063 0.000 1.111 203 R CA 1.431 57.478 56.100 -0.089 0.000 0.976 203 R CB -0.195 30.051 30.300 -0.089 0.000 0.870 203 R HN 0.414 nan 8.270 nan 0.000 0.445 204 M N -0.212 119.340 119.600 -0.080 0.000 2.077 204 M HA -0.171 4.309 4.480 0.001 0.000 0.261 204 M C 2.326 178.637 176.300 0.019 0.000 1.070 204 M CA 1.838 57.113 55.300 -0.041 0.000 1.125 204 M CB -0.170 32.408 32.600 -0.035 0.000 1.339 204 M HN 0.136 nan 8.290 nan 0.000 0.409 205 M N -0.339 119.294 119.600 0.055 0.000 2.117 205 M HA -0.212 4.269 4.480 0.001 0.000 0.262 205 M C 2.143 178.643 176.300 0.333 0.000 1.065 205 M CA 1.254 56.687 55.300 0.221 0.000 1.114 205 M CB -0.515 32.216 32.600 0.219 0.000 1.361 205 M HN 0.204 nan 8.290 nan 0.000 0.408 206 L N 0.555 121.880 121.223 0.171 0.000 2.042 206 L HA -0.115 4.226 4.340 0.001 0.000 0.210 206 L C 2.559 179.524 176.870 0.158 0.000 1.076 206 L CA 2.082 57.019 54.840 0.162 0.000 0.749 206 L CB -1.476 40.616 42.059 0.054 0.000 0.893 206 L HN 0.318 nan 8.230 nan 0.000 0.432 207 G N -0.682 108.162 108.800 0.074 0.000 2.418 207 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 207 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 207 G C 1.533 176.446 174.900 0.021 0.000 1.158 207 G CA 0.791 45.904 45.100 0.022 0.000 0.771 207 G HN 0.301 nan 8.290 nan 0.000 0.545 208 I N 0.404 120.969 120.570 -0.008 0.000 2.142 208 I HA -0.067 4.103 4.170 0.001 0.000 0.240 208 I C 2.597 178.640 176.117 -0.123 0.000 1.078 208 I CA 1.009 62.229 61.300 -0.133 0.000 1.343 208 I CB -1.413 36.444 38.000 -0.238 0.000 1.046 208 I HN 0.107 nan 8.210 nan 0.000 0.405 209 F N 1.097 121.129 119.950 0.137 0.000 2.171 209 F HA -0.234 4.293 4.527 0.001 0.000 0.300 209 F C 2.805 178.664 175.800 0.097 0.000 1.090 209 F CA 1.493 59.598 58.000 0.175 0.000 1.293 209 F CB -0.711 38.411 39.000 0.203 0.000 1.013 209 F HN 0.116 nan 8.300 nan 0.000 0.486 210 Q N 0.497 120.430 119.800 0.222 0.000 2.030 210 Q HA -0.264 4.077 4.340 0.001 0.000 0.204 210 Q C 2.106 178.103 176.000 -0.005 0.000 0.986 210 Q CA 2.095 57.949 55.803 0.086 0.000 0.843 210 Q CB -0.849 27.926 28.738 0.061 0.000 0.904 210 Q HN 0.401 nan 8.270 nan 0.000 0.420 211 F N 1.194 121.068 119.950 -0.127 0.000 2.095 211 F HA -0.185 4.342 4.527 0.001 0.000 0.298 211 F C 1.979 177.686 175.800 -0.155 0.000 1.104 211 F CA 2.181 60.069 58.000 -0.187 0.000 1.232 211 F CB -0.968 37.867 39.000 -0.275 0.000 0.987 211 F HN 0.285 nan 8.300 nan 0.000 0.475 212 T N -2.772 111.603 114.554 -0.298 0.000 3.228 212 T HA -0.004 4.347 4.350 0.001 0.000 0.261 212 T C 1.491 176.097 174.700 -0.157 0.000 1.171 212 T CA 1.022 62.932 62.100 -0.317 0.000 1.056 212 T CB -0.534 68.272 68.868 -0.104 0.000 0.938 212 T HN 0.274 nan 8.240 nan 0.000 0.539 213 S N 0.578 116.172 115.700 -0.178 0.000 2.554 213 S HA 0.164 4.635 4.470 0.001 0.000 0.227 213 S C 1.122 175.613 174.600 -0.182 0.000 1.050 213 S CA 0.060 58.203 58.200 -0.097 0.000 0.927 213 S CB 0.451 63.633 63.200 -0.030 0.000 0.859 213 S HN 0.876 nan 8.310 nan 0.000 0.494 214 T N 1.375 115.752 114.554 -0.295 0.000 2.748 214 T HA 0.196 4.546 4.350 0.001 0.000 0.304 214 T C 1.517 176.104 174.700 -0.190 0.000 1.041 214 T CA 0.240 62.196 62.100 -0.241 0.000 1.033 214 T CB 0.883 69.615 68.868 -0.227 0.000 0.995 214 T HN 0.164 nan 8.240 nan 0.000 0.536 215 S N 0.185 115.829 115.700 -0.093 0.000 2.402 215 S HA -0.116 4.354 4.470 0.001 0.000 0.229 215 S C 1.957 176.527 174.600 -0.049 0.000 1.021 215 S CA 1.200 59.380 58.200 -0.034 0.000 0.974 215 S CB -1.439 61.776 63.200 0.025 0.000 0.800 215 S HN 0.806 nan 8.310 nan 0.000 0.484 216 T N 1.836 116.341 114.554 -0.080 0.000 2.788 216 T HA 0.040 4.390 4.350 0.001 0.000 0.268 216 T C 1.970 176.554 174.700 -0.192 0.000 1.044 216 T CA 1.407 63.487 62.100 -0.033 0.000 1.139 216 T CB -1.047 67.864 68.868 0.072 0.000 0.867 216 T HN 0.652 nan 8.240 nan 0.000 0.454 217 G N 0.868 109.271 108.800 -0.661 0.000 2.402 217 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 217 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 217 G C 1.614 176.345 174.900 -0.282 0.000 1.162 217 G CA 0.388 44.898 45.100 -0.983 0.000 0.777 217 G HN 0.333 nan 8.290 nan 0.000 0.539 218 Q N -0.435 119.271 119.800 -0.156 0.000 2.230 218 Q HA 0.074 4.415 4.340 0.001 0.000 0.202 218 Q C 2.504 178.523 176.000 0.033 0.000 0.963 218 Q CA 0.477 56.271 55.803 -0.015 0.000 0.866 218 Q CB -0.255 28.495 28.738 0.021 0.000 0.931 218 Q HN 0.476 nan 8.270 nan 0.000 0.452 219 L N -0.496 120.764 121.223 0.062 0.000 2.109 219 L HA -0.126 4.215 4.340 0.001 0.000 0.207 219 L C 2.136 179.076 176.870 0.117 0.000 1.086 219 L CA 1.423 56.341 54.840 0.130 0.000 0.760 219 L CB -0.637 41.533 42.059 0.185 0.000 0.910 219 L HN 0.136 nan 8.230 nan 0.000 0.437 220 Y N 0.269 120.588 120.300 0.032 0.000 2.207 220 Y HA -0.253 4.297 4.550 0.001 0.000 0.287 220 Y C 2.382 178.298 175.900 0.027 0.000 1.156 220 Y CA 1.813 59.962 58.100 0.081 0.000 1.182 220 Y CB 0.119 38.659 38.460 0.133 0.000 0.979 220 Y HN 0.249 nan 8.280 nan 0.000 0.521 221 E N -0.084 120.129 120.200 0.021 0.000 2.160 221 E HA -0.233 4.117 4.350 0.001 0.000 0.195 221 E C 2.022 178.490 176.600 -0.220 0.000 0.991 221 E CA 1.744 58.116 56.400 -0.047 0.000 0.810 221 E CB -0.317 29.412 29.700 0.048 0.000 0.742 221 E HN 0.655 nan 8.360 nan 0.000 0.466 222 M N -1.522 117.859 119.600 -0.365 0.000 2.357 222 M HA 0.063 4.544 4.480 0.001 0.000 0.266 222 M C 0.743 176.472 176.300 -0.950 0.000 1.095 222 M CA 0.847 55.686 55.300 -0.767 0.000 1.156 222 M CB 0.220 32.111 32.600 -1.181 0.000 1.365 222 M HN -0.065 nan 8.290 nan 0.000 0.447 223 F N -0.239 119.586 119.950 -0.208 0.000 2.850 223 F HA 0.212 4.739 4.527 0.001 0.000 0.329 223 F C 1.861 177.548 175.800 -0.188 0.000 1.182 223 F CA -0.553 57.354 58.000 -0.156 0.000 1.270 223 F CB -0.113 38.838 39.000 -0.083 0.000 0.979 223 F HN 0.089 nan 8.300 nan 0.000 0.506 224 S N -0.519 114.973 115.700 -0.347 0.000 2.400 224 S HA -0.260 4.210 4.470 0.001 0.000 0.232 224 S C 2.322 176.862 174.600 -0.101 0.000 1.025 224 S CA 1.518 59.350 58.200 -0.614 0.000 0.993 224 S CB -0.849 61.816 63.200 -0.891 0.000 0.808 224 S HN 0.488 nan 8.310 nan 0.000 0.478 225 S N 1.236 116.963 115.700 0.045 0.000 2.420 225 S HA -0.087 4.383 4.470 0.001 0.000 0.237 225 S C 1.680 176.433 174.600 0.255 0.000 1.023 225 S CA 1.263 59.562 58.200 0.166 0.000 0.991 225 S CB -0.798 62.542 63.200 0.233 0.000 0.792 225 S HN 0.460 nan 8.310 nan 0.000 0.488 226 V N 0.979 121.047 119.914 0.257 0.000 2.690 226 V HA 0.196 4.317 4.120 0.001 0.000 0.240 226 V C 2.491 178.734 176.094 0.247 0.000 1.078 226 V CA 1.151 63.606 62.300 0.259 0.000 1.102 226 V CB -0.608 31.329 31.823 0.190 0.000 0.800 226 V HN 0.370 nan 8.190 nan 0.000 0.479 227 M N 1.028 120.761 119.600 0.222 0.000 2.202 227 M HA -0.209 4.271 4.480 0.001 0.000 0.262 227 M C 2.186 178.711 176.300 0.375 0.000 1.063 227 M CA 1.870 57.341 55.300 0.285 0.000 1.097 227 M CB -0.475 32.343 32.600 0.364 0.000 1.382 227 M HN 0.432 nan 8.290 nan 0.000 0.413 228 K N -0.735 119.876 120.400 0.352 0.000 2.280 228 K HA -0.161 4.160 4.320 0.001 0.000 0.202 228 K C 1.062 177.712 176.600 0.085 0.000 1.047 228 K CA 1.257 57.746 56.287 0.337 0.000 0.942 228 K CB -0.387 32.200 32.500 0.144 0.000 0.739 228 K HN 0.475 nan 8.250 nan 0.000 0.457 229 H N 0.245 119.468 119.070 0.254 0.000 2.551 229 H HA 0.276 4.832 4.556 0.001 0.000 0.271 229 H C 0.346 175.753 175.328 0.131 0.000 0.984 229 H CA 0.017 56.168 56.048 0.172 0.000 1.164 229 H CB 0.240 30.073 29.762 0.118 0.000 1.437 229 H HN 0.103 nan 8.280 nan 0.000 0.550 230 L N 1.558 122.908 121.223 0.212 0.000 2.334 230 L HA 0.367 4.708 4.340 0.001 0.000 0.272 230 L C -2.170 174.744 176.870 0.072 0.000 1.020 230 L CA -2.103 52.815 54.840 0.130 0.000 0.812 230 L CB 1.490 43.616 42.059 0.112 0.000 1.264 230 L HN -0.163 nan 8.230 nan 0.000 0.439 231 P HA 0.396 nan 4.420 nan 0.000 0.272 231 P C -0.249 177.029 177.300 -0.038 0.000 1.223 231 P CA -0.017 63.077 63.100 -0.011 0.000 0.784 231 P CB 0.996 32.692 31.700 -0.007 0.000 0.923 232 G N 1.621 110.364 108.800 -0.094 0.000 2.369 232 G HA2 0.050 4.011 3.960 0.001 0.000 0.293 232 G HA3 0.050 4.011 3.960 0.001 0.000 0.293 232 G C -2.662 172.110 174.900 -0.213 0.000 1.301 232 G CA -0.749 44.286 45.100 -0.108 0.000 0.913 232 G HN 0.142 nan 8.290 nan 0.000 0.540 233 P HA -0.076 nan 4.420 nan 0.000 0.219 233 P C 1.737 178.612 177.300 -0.708 0.000 1.146 233 P CA 1.600 64.526 63.100 -0.290 0.000 0.808 233 P CB 0.129 31.800 31.700 -0.049 0.000 0.779 234 Q N -0.495 118.857 119.800 -0.746 0.000 2.061 234 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 234 Q C 2.255 177.111 176.000 -1.906 0.000 0.984 234 Q CA 1.431 56.368 55.803 -1.444 0.000 0.846 234 Q CB -1.202 26.949 28.738 -0.979 0.000 0.902 234 Q HN 0.281 nan 8.270 nan 0.000 0.421 235 Q N 0.341 119.472 119.800 -1.116 0.000 2.077 235 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 235 Q C 2.166 177.721 176.000 -0.741 0.000 0.989 235 Q CA 1.852 57.176 55.803 -0.798 0.000 0.853 235 Q CB -0.446 28.087 28.738 -0.342 0.000 0.907 235 Q HN 0.441 nan 8.270 nan 0.000 0.418 236 Q N 0.421 119.834 119.800 -0.646 0.000 2.124 236 Q HA -0.050 4.290 4.340 0.001 0.000 0.202 236 Q C 1.867 177.500 176.000 -0.611 0.000 0.977 236 Q CA 1.854 57.358 55.803 -0.498 0.000 0.850 236 Q CB -0.511 27.994 28.738 -0.388 0.000 0.901 236 Q HN 0.333 nan 8.270 nan 0.000 0.429 237 A N -0.373 121.865 122.820 -0.971 0.000 1.908 237 A HA -0.140 4.180 4.320 0.001 0.000 0.218 237 A C 1.761 178.919 177.584 -0.710 0.000 1.181 237 A CA 1.544 52.994 52.037 -0.979 0.000 0.627 237 A CB -0.900 17.066 19.000 -1.723 0.000 0.818 237 A HN 0.459 nan 8.150 nan 0.000 0.445 238 F N 0.127 119.558 119.950 -0.866 0.000 2.171 238 F HA -0.135 4.392 4.527 0.001 0.000 0.300 238 F C 2.587 178.045 175.800 -0.569 0.000 1.090 238 F CA 1.091 58.473 58.000 -1.031 0.000 1.293 238 F CB -1.222 36.581 39.000 -1.996 0.000 1.013 238 F HN 0.323 nan 8.300 nan 0.000 0.486 239 Q N 0.043 119.672 119.800 -0.284 0.000 2.124 239 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 239 Q C 2.327 178.270 176.000 -0.096 0.000 0.977 239 Q CA 1.264 56.981 55.803 -0.144 0.000 0.850 239 Q CB -0.325 28.317 28.738 -0.160 0.000 0.901 239 Q HN 0.422 nan 8.270 nan 0.000 0.429 240 L N 0.015 121.151 121.223 -0.145 0.000 2.093 240 L HA -0.174 4.166 4.340 0.001 0.000 0.208 240 L C 2.237 179.097 176.870 -0.017 0.000 1.085 240 L CA 0.800 55.587 54.840 -0.088 0.000 0.755 240 L CB -0.361 41.623 42.059 -0.125 0.000 0.904 240 L HN 0.268 nan 8.230 nan 0.000 0.435 241 L N -0.501 120.715 121.223 -0.012 0.000 2.093 241 L HA -0.225 4.115 4.340 0.001 0.000 0.208 241 L C 2.680 179.611 176.870 0.102 0.000 1.085 241 L CA 1.050 55.936 54.840 0.077 0.000 0.755 241 L CB -0.325 41.804 42.059 0.117 0.000 0.904 241 L HN 0.296 nan 8.230 nan 0.000 0.435 242 Q N 0.154 120.023 119.800 0.115 0.000 2.124 242 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 242 Q C 2.069 178.121 176.000 0.085 0.000 0.977 242 Q CA 1.872 57.750 55.803 0.125 0.000 0.850 242 Q CB -0.340 28.487 28.738 0.148 0.000 0.901 242 Q HN 0.421 nan 8.270 nan 0.000 0.429 243 G N 0.307 109.147 108.800 0.066 0.000 2.418 243 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 243 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 243 G C 1.310 176.285 174.900 0.125 0.000 1.158 243 G CA 0.865 46.006 45.100 0.069 0.000 0.771 243 G HN 0.369 nan 8.290 nan 0.000 0.545 244 L N 0.053 121.365 121.223 0.148 0.000 2.046 244 L HA -0.053 4.287 4.340 0.001 0.000 0.208 244 L C 2.768 179.793 176.870 0.259 0.000 1.077 244 L CA 1.519 56.509 54.840 0.251 0.000 0.747 244 L CB -0.381 41.846 42.059 0.280 0.000 0.896 244 L HN 0.341 nan 8.230 nan 0.000 0.432 245 E N 0.282 120.575 120.200 0.156 0.000 2.051 245 E HA -0.249 4.101 4.350 0.001 0.000 0.192 245 E C 1.669 178.317 176.600 0.079 0.000 0.991 245 E CA 1.467 57.924 56.400 0.094 0.000 0.799 245 E CB 0.092 29.803 29.700 0.018 0.000 0.748 245 E HN 0.437 nan 8.360 nan 0.000 0.449 246 D N 0.039 120.490 120.400 0.084 0.000 2.149 246 D HA -0.179 4.461 4.640 0.001 0.000 0.198 246 D C 1.715 178.054 176.300 0.064 0.000 0.990 246 D CA 0.828 54.864 54.000 0.059 0.000 0.839 246 D CB -0.369 40.468 40.800 0.063 0.000 0.948 246 D HN 0.228 nan 8.370 nan 0.000 0.460 247 F N 1.720 121.656 119.950 -0.024 0.000 2.102 247 F HA -0.173 4.354 4.527 0.001 0.000 0.298 247 F C 2.095 177.817 175.800 -0.130 0.000 1.105 247 F CA 0.960 58.912 58.000 -0.081 0.000 1.239 247 F CB -0.149 38.806 39.000 -0.076 0.000 0.991 247 F HN -0.171 nan 8.300 nan 0.000 0.474 248 I N 0.851 121.326 120.570 -0.159 0.000 2.286 248 I HA -0.231 3.939 4.170 0.001 0.000 0.248 248 I C 2.728 178.743 176.117 -0.170 0.000 1.115 248 I CA 1.383 62.577 61.300 -0.177 0.000 1.392 248 I CB -2.173 35.885 38.000 0.096 0.000 1.065 248 I HN 0.261 nan 8.210 nan 0.000 0.418 249 A N 0.719 123.476 122.820 -0.106 0.000 1.933 249 A HA -0.239 4.081 4.320 0.001 0.000 0.218 249 A C 2.469 179.985 177.584 -0.113 0.000 1.175 249 A CA 1.737 53.727 52.037 -0.079 0.000 0.628 249 A CB -0.539 18.434 19.000 -0.045 0.000 0.814 249 A HN 0.383 nan 8.150 nan 0.000 0.444 250 K N -0.416 119.876 120.400 -0.181 0.000 2.057 250 K HA -0.184 4.136 4.320 0.001 0.000 0.207 250 K C 1.791 178.267 176.600 -0.206 0.000 1.049 250 K CA 1.435 57.615 56.287 -0.179 0.000 0.931 250 K CB -0.099 32.271 32.500 -0.217 0.000 0.714 250 K HN 0.192 nan 8.250 nan 0.000 0.440 251 K N 0.620 120.794 120.400 -0.376 0.000 2.057 251 K HA -0.086 4.235 4.320 0.001 0.000 0.207 251 K C 2.197 178.759 176.600 -0.062 0.000 1.049 251 K CA 0.975 57.075 56.287 -0.311 0.000 0.931 251 K CB -0.554 31.646 32.500 -0.500 0.000 0.714 251 K HN 0.056 nan 8.250 nan 0.000 0.440 252 V N 1.946 121.832 119.914 -0.046 0.000 2.261 252 V HA -0.245 3.875 4.120 0.001 0.000 0.246 252 V C 2.211 178.322 176.094 0.027 0.000 1.047 252 V CA 1.833 64.144 62.300 0.017 0.000 1.015 252 V CB -0.515 31.310 31.823 0.003 0.000 0.642 252 V HN 0.382 nan 8.190 nan 0.000 0.446 253 E N -0.581 119.623 120.200 0.006 0.000 2.070 253 E HA -0.291 4.059 4.350 0.001 0.000 0.197 253 E C 2.258 178.872 176.600 0.024 0.000 1.004 253 E CA 1.562 57.967 56.400 0.009 0.000 0.805 253 E CB -0.387 29.311 29.700 -0.003 0.000 0.744 253 E HN 0.706 nan 8.360 nan 0.000 0.451 254 H N 1.242 120.279 119.070 -0.054 0.000 2.319 254 H HA -0.102 4.454 4.556 0.001 0.000 0.299 254 H C 1.624 176.938 175.328 -0.023 0.000 1.092 254 H CA 1.859 57.879 56.048 -0.046 0.000 1.302 254 H CB 0.123 29.840 29.762 -0.075 0.000 1.373 254 H HN 0.055 nan 8.280 nan 0.000 0.497 255 N N 0.615 119.388 118.700 0.121 0.000 2.188 255 N HA -0.162 4.578 4.740 0.001 0.000 0.184 255 N C 2.226 177.738 175.510 0.005 0.000 1.018 255 N CA 1.670 54.769 53.050 0.081 0.000 0.858 255 N CB -0.260 38.306 38.487 0.131 0.000 0.989 255 N HN 0.684 nan 8.380 nan 0.000 0.426 256 Q N -0.060 119.745 119.800 0.008 0.000 2.297 256 Q HA -0.018 4.322 4.340 0.001 0.000 0.204 256 Q C 1.692 177.673 176.000 -0.031 0.000 0.962 256 Q CA 0.813 56.619 55.803 0.006 0.000 0.879 256 Q CB -0.112 28.639 28.738 0.022 0.000 0.947 256 Q HN 0.252 nan 8.270 nan 0.000 0.462 257 R N 0.462 120.917 120.500 -0.075 0.000 2.313 257 R HA -0.005 4.336 4.340 0.001 0.000 0.199 257 R C 0.504 176.725 176.300 -0.133 0.000 0.958 257 R CA 1.276 57.315 56.100 -0.101 0.000 1.047 257 R CB 0.401 30.624 30.300 -0.128 0.000 0.955 257 R HN 0.216 nan 8.270 nan 0.000 0.481 258 T N -0.347 114.128 114.554 -0.133 0.000 3.594 258 T HA 0.141 4.492 4.350 0.001 0.000 0.315 258 T C -0.542 174.129 174.700 -0.048 0.000 0.912 258 T CA -0.509 61.523 62.100 -0.114 0.000 0.985 258 T CB -0.036 68.712 68.868 -0.200 0.000 1.201 258 T HN 0.119 nan 8.240 nan 0.000 0.569 259 L N 2.281 123.490 121.223 -0.023 0.000 2.483 259 L HA 0.504 4.845 4.340 0.001 0.000 0.275 259 L C -0.216 176.661 176.870 0.012 0.000 1.220 259 L CA 0.798 55.644 54.840 0.011 0.000 0.833 259 L CB 0.653 42.726 42.059 0.024 0.000 1.102 259 L HN 0.122 nan 8.230 nan 0.000 0.490 260 D N 5.007 125.422 120.400 0.025 0.000 2.330 260 D HA 0.255 4.896 4.640 0.001 0.000 0.249 260 D C -2.034 174.281 176.300 0.025 0.000 1.306 260 D CA -1.315 52.697 54.000 0.021 0.000 0.956 260 D CB 1.689 42.502 40.800 0.022 0.000 1.261 260 D HN 0.391 nan 8.370 nan 0.000 0.544 261 P HA -0.146 nan 4.420 nan 0.000 0.221 261 P C 0.210 177.515 177.300 0.007 0.000 1.141 261 P CA 0.974 64.081 63.100 0.013 0.000 0.794 261 P CB 0.371 32.073 31.700 0.003 0.000 0.764 262 N N -0.730 117.974 118.700 0.007 0.000 2.238 262 N HA 0.071 4.811 4.740 0.001 0.000 0.222 262 N C -0.482 175.032 175.510 0.007 0.000 1.133 262 N CA -0.047 53.003 53.050 0.001 0.000 0.854 262 N CB 0.343 38.828 38.487 -0.003 0.000 1.041 262 N HN 0.059 nan 8.380 nan 0.000 0.510 263 S N -1.426 114.288 115.700 0.023 0.000 2.787 263 S HA 0.293 4.763 4.470 0.001 0.000 0.140 263 S C -3.165 171.477 174.600 0.070 0.000 1.240 263 S CA -1.172 57.050 58.200 0.037 0.000 1.163 263 S CB 0.391 63.611 63.200 0.034 0.000 1.652 263 S HN -0.166 nan 8.310 nan 0.000 0.443 264 P HA 0.313 nan 4.420 nan 0.000 0.267 264 P C 0.503 177.949 177.300 0.242 0.000 1.209 264 P CA -0.303 62.896 63.100 0.166 0.000 0.763 264 P CB 0.585 32.398 31.700 0.188 0.000 0.816 265 R N 1.654 122.275 120.500 0.202 0.000 2.112 265 R HA 0.066 4.406 4.340 0.001 0.000 0.216 265 R C 0.332 176.705 176.300 0.122 0.000 1.080 265 R CA 1.041 57.249 56.100 0.180 0.000 0.996 265 R CB -0.050 30.318 30.300 0.114 0.000 0.902 265 R HN 0.623 nan 8.270 nan 0.000 0.449 266 D N -2.491 117.909 120.400 -0.001 0.000 2.895 266 D HA 0.004 4.644 4.640 0.001 0.000 0.320 266 D C 0.202 176.285 176.300 -0.361 0.000 1.249 266 D CA -0.804 52.932 54.000 -0.440 0.000 0.997 266 D CB -0.292 40.406 40.800 -0.170 0.000 1.430 266 D HN -0.168 nan 8.370 nan 0.000 0.558 267 F N 0.255 119.927 119.950 -0.464 0.000 2.134 267 F HA 0.013 4.541 4.527 0.001 0.000 0.299 267 F C 1.895 177.810 175.800 0.192 0.000 1.097 267 F CA 1.457 59.430 58.000 -0.045 0.000 1.264 267 F CB -0.139 38.845 39.000 -0.027 0.000 1.001 267 F HN 0.281 nan 8.300 nan 0.000 0.479 268 I N 0.215 120.980 120.570 0.326 0.000 2.163 268 I HA -0.340 3.831 4.170 0.001 0.000 0.243 268 I C 2.027 178.273 176.117 0.216 0.000 1.085 268 I CA 1.612 63.080 61.300 0.279 0.000 1.347 268 I CB -0.650 37.476 38.000 0.211 0.000 1.044 268 I HN 0.124 nan 8.210 nan 0.000 0.408 269 D N 0.690 121.192 120.400 0.170 0.000 2.092 269 D HA -0.146 4.495 4.640 0.001 0.000 0.193 269 D C 2.401 178.802 176.300 0.168 0.000 0.994 269 D CA 1.478 55.571 54.000 0.156 0.000 0.828 269 D CB -0.288 40.602 40.800 0.149 0.000 0.963 269 D HN 0.163 nan 8.370 nan 0.000 0.450 270 S N -0.154 115.663 115.700 0.194 0.000 2.387 270 S HA -0.175 4.295 4.470 0.001 0.000 0.230 270 S C 1.780 176.527 174.600 0.245 0.000 1.035 270 S CA 0.683 58.993 58.200 0.183 0.000 1.014 270 S CB -0.388 62.905 63.200 0.156 0.000 0.836 270 S HN 0.289 nan 8.310 nan 0.000 0.466 271 F N 1.600 121.607 119.950 0.096 0.000 2.128 271 F HA 0.059 4.587 4.527 0.000 0.000 0.295 271 F C 1.910 177.684 175.800 -0.043 0.000 1.100 271 F CA 0.910 58.882 58.000 -0.046 0.000 1.260 271 F CB -0.142 38.828 39.000 -0.050 0.000 1.009 271 F HN 0.070 nan 8.300 nan 0.000 0.476 272 L N 0.064 121.475 121.223 0.313 0.000 2.079 272 L HA -0.283 4.057 4.340 0.001 0.000 0.210 272 L C 2.330 179.252 176.870 0.087 0.000 1.081 272 L CA 1.321 56.283 54.840 0.204 0.000 0.752 272 L CB -0.656 41.492 42.059 0.148 0.000 0.896 272 L HN 0.232 nan 8.230 nan 0.000 0.433 273 I N -0.567 120.031 120.570 0.046 0.000 2.179 273 I HA -0.309 3.861 4.170 0.001 0.000 0.242 273 I C 2.803 178.865 176.117 -0.092 0.000 1.088 273 I CA 1.099 62.392 61.300 -0.012 0.000 1.357 273 I CB -0.253 37.743 38.000 -0.007 0.000 1.051 273 I HN 0.223 nan 8.210 nan 0.000 0.409 274 R N 1.145 121.518 120.500 -0.212 0.000 2.096 274 R HA -0.142 4.198 4.340 0.001 0.000 0.235 274 R C 2.200 178.319 176.300 -0.302 0.000 1.127 274 R CA 1.696 57.539 56.100 -0.427 0.000 0.968 274 R CB -0.432 29.270 30.300 -0.998 0.000 0.861 274 R HN 0.239 nan 8.270 nan 0.000 0.440 275 M N -0.126 119.381 119.600 -0.155 0.000 2.080 275 M HA -0.253 4.227 4.480 0.001 0.000 0.260 275 M C 2.445 178.765 176.300 0.033 0.000 1.068 275 M CA 2.140 57.465 55.300 0.041 0.000 1.109 275 M CB -0.252 32.461 32.600 0.188 0.000 1.342 275 M HN 0.337 nan 8.290 nan 0.000 0.405 276 Q N 0.148 119.955 119.800 0.011 0.000 2.079 276 Q HA -0.192 4.149 4.340 0.001 0.000 0.200 276 Q C 1.585 177.578 176.000 -0.011 0.000 0.974 276 Q CA 1.422 57.231 55.803 0.011 0.000 0.840 276 Q CB 0.064 28.807 28.738 0.008 0.000 0.898 276 Q HN 0.521 nan 8.270 nan 0.000 0.430 277 E N -0.063 120.109 120.200 -0.047 0.000 2.265 277 E HA -0.167 4.183 4.350 0.001 0.000 0.196 277 E C 0.534 177.109 176.600 -0.042 0.000 0.996 277 E CA 0.887 57.252 56.400 -0.057 0.000 0.832 277 E CB 0.198 29.837 29.700 -0.102 0.000 0.756 277 E HN 0.403 nan 8.360 nan 0.000 0.491 278 E N -0.243 119.942 120.200 -0.025 0.000 2.758 278 E HA 0.018 4.368 4.350 0.001 0.000 0.215 278 E C 0.724 177.355 176.600 0.052 0.000 0.985 278 E CA -0.116 56.292 56.400 0.014 0.000 1.102 278 E CB 0.482 30.199 29.700 0.028 0.000 1.042 278 E HN 0.192 nan 8.360 nan 0.000 0.480 279 E N 1.961 122.187 120.200 0.044 0.000 2.253 279 E HA -0.211 4.139 4.350 0.001 0.000 0.202 279 E C 0.973 177.604 176.600 0.051 0.000 1.014 279 E CA 1.190 57.625 56.400 0.058 0.000 0.823 279 E CB 0.199 29.923 29.700 0.041 0.000 0.736 279 E HN 0.066 nan 8.360 nan 0.000 0.478 280 K N 0.085 120.509 120.400 0.039 0.000 2.478 280 K HA 0.089 4.409 4.320 0.001 0.000 0.205 280 K C -0.181 176.441 176.600 0.036 0.000 1.033 280 K CA -0.314 55.993 56.287 0.032 0.000 1.091 280 K CB 0.430 32.942 32.500 0.020 0.000 0.844 280 K HN -0.077 nan 8.250 nan 0.000 0.507 281 N N 1.945 120.676 118.700 0.051 0.000 2.420 281 N HA 0.110 4.850 4.740 0.001 0.000 0.249 281 N C -2.097 173.453 175.510 0.067 0.000 1.033 281 N CA -2.087 50.996 53.050 0.055 0.000 0.944 281 N CB 1.455 39.981 38.487 0.064 0.000 1.113 281 N HN -0.159 nan 8.380 nan 0.000 0.502 282 P HA -0.049 nan 4.420 nan 0.000 0.218 282 P C -0.010 177.327 177.300 0.063 0.000 1.148 282 P CA 1.138 64.265 63.100 0.044 0.000 0.822 282 P CB 0.299 32.016 31.700 0.029 0.000 0.784 283 N N -1.496 117.247 118.700 0.071 0.000 2.320 283 N HA 0.032 4.772 4.740 0.001 0.000 0.237 283 N C 0.278 175.857 175.510 0.115 0.000 1.129 283 N CA 0.300 53.400 53.050 0.083 0.000 0.854 283 N CB 0.095 38.617 38.487 0.060 0.000 1.083 283 N HN 0.103 nan 8.380 nan 0.000 0.504 284 T N 0.263 114.910 114.554 0.155 0.000 2.909 284 T HA 0.120 4.471 4.350 0.001 0.000 0.289 284 T C 1.055 175.882 174.700 0.211 0.000 1.005 284 T CA -0.090 62.122 62.100 0.186 0.000 1.084 284 T CB 1.347 70.346 68.868 0.218 0.000 0.975 284 T HN -0.022 nan 8.240 nan 0.000 0.509 285 E N 2.582 122.782 120.200 -0.001 0.000 2.447 285 E HA 0.098 4.449 4.350 0.001 0.000 0.195 285 E C -0.240 175.957 176.600 -0.673 0.000 1.028 285 E CA 0.215 56.437 56.400 -0.296 0.000 0.876 285 E CB 0.114 29.554 29.700 -0.434 0.000 0.885 285 E HN 0.629 nan 8.360 nan 0.000 0.500 286 F N 2.332 122.156 119.950 -0.210 0.000 2.515 286 F HA 0.150 4.677 4.527 0.001 0.000 0.353 286 F C -0.033 175.797 175.800 0.049 0.000 1.213 286 F CA -0.695 57.168 58.000 -0.228 0.000 1.194 286 F CB -0.381 38.345 39.000 -0.458 0.000 1.488 286 F HN -0.135 nan 8.300 nan 0.000 0.619 287 Y N -0.274 120.223 120.300 0.329 0.000 2.615 287 Y HA 0.476 5.026 4.550 0.001 0.000 0.341 287 Y C 0.374 176.380 175.900 0.177 0.000 1.089 287 Y CA -1.859 56.371 58.100 0.217 0.000 1.049 287 Y CB 0.116 38.646 38.460 0.118 0.000 1.296 287 Y HN 0.084 nan 8.280 nan 0.000 0.470 288 L N 1.638 123.053 121.223 0.319 0.000 2.064 288 L HA -0.208 4.132 4.340 0.001 0.000 0.216 288 L C 2.245 179.159 176.870 0.074 0.000 1.077 288 L CA 2.418 57.343 54.840 0.141 0.000 0.766 288 L CB -0.604 41.509 42.059 0.090 0.000 0.890 288 L HN 0.925 nan 8.230 nan 0.000 0.435 289 K N -1.145 119.360 120.400 0.175 0.000 2.097 289 K HA -0.164 4.157 4.320 0.001 0.000 0.206 289 K C 1.882 178.493 176.600 0.018 0.000 1.049 289 K CA 1.423 57.723 56.287 0.022 0.000 0.933 289 K CB -0.066 32.336 32.500 -0.163 0.000 0.717 289 K HN 0.401 nan 8.250 nan 0.000 0.442 290 N N 0.932 119.616 118.700 -0.026 0.000 2.331 290 N HA -0.135 4.606 4.740 0.001 0.000 0.180 290 N C 1.605 176.962 175.510 -0.254 0.000 1.019 290 N CA 0.613 53.617 53.050 -0.078 0.000 0.881 290 N CB -0.122 38.221 38.487 -0.240 0.000 0.972 290 N HN 0.160 nan 8.380 nan 0.000 0.435 291 L N 0.768 121.681 121.223 -0.517 0.000 2.005 291 L HA -0.044 4.297 4.340 0.001 0.000 0.207 291 L C 2.000 178.675 176.870 -0.325 0.000 1.072 291 L CA 1.411 55.684 54.840 -0.946 0.000 0.744 291 L CB -0.851 40.744 42.059 -0.774 0.000 0.895 291 L HN -0.145 nan 8.230 nan 0.000 0.433 292 V N 0.000 119.827 119.914 -0.146 0.000 2.287 292 V HA -0.334 3.787 4.120 0.001 0.000 0.248 292 V C 2.678 178.810 176.094 0.064 0.000 1.053 292 V CA 2.174 64.458 62.300 -0.027 0.000 1.027 292 V CB -0.683 31.126 31.823 -0.023 0.000 0.646 292 V HN 0.459 nan 8.190 nan 0.000 0.447 293 M N -0.550 119.117 119.600 0.111 0.000 2.175 293 M HA -0.104 4.377 4.480 0.001 0.000 0.264 293 M C 2.256 178.755 176.300 0.332 0.000 1.063 293 M CA 1.803 57.301 55.300 0.330 0.000 1.119 293 M CB -1.751 31.117 32.600 0.448 0.000 1.377 293 M HN 0.381 nan 8.290 nan 0.000 0.415 294 T N 0.499 115.149 114.554 0.159 0.000 2.821 294 T HA -0.084 4.267 4.350 0.001 0.000 0.267 294 T C 1.853 176.590 174.700 0.062 0.000 1.046 294 T CA 1.800 63.979 62.100 0.132 0.000 1.139 294 T CB -0.252 68.731 68.868 0.193 0.000 0.871 294 T HN 0.393 nan 8.240 nan 0.000 0.454 295 T N 2.362 116.944 114.554 0.047 0.000 2.777 295 T HA -0.005 4.345 4.350 0.001 0.000 0.266 295 T C 1.865 176.640 174.700 0.125 0.000 1.040 295 T CA 0.681 62.783 62.100 0.004 0.000 1.141 295 T CB -0.407 68.497 68.868 0.061 0.000 0.868 295 T HN 0.102 nan 8.240 nan 0.000 0.444 296 L N 1.713 123.084 121.223 0.246 0.000 2.046 296 L HA -0.022 4.319 4.340 0.001 0.000 0.208 296 L C 1.901 178.998 176.870 0.379 0.000 1.077 296 L CA 1.673 56.749 54.840 0.394 0.000 0.747 296 L CB -0.947 41.360 42.059 0.413 0.000 0.896 296 L HN 0.253 nan 8.230 nan 0.000 0.432 297 N N -0.853 118.012 118.700 0.276 0.000 2.036 297 N HA -0.231 4.509 4.740 0.001 0.000 0.195 297 N C 1.839 177.355 175.510 0.010 0.000 1.037 297 N CA 1.732 54.819 53.050 0.062 0.000 0.855 297 N CB -0.255 38.189 38.487 -0.072 0.000 1.033 297 N HN 0.341 nan 8.380 nan 0.000 0.423 298 L N -0.463 120.752 121.223 -0.012 0.000 2.093 298 L HA -0.114 4.226 4.340 0.001 0.000 0.208 298 L C 2.126 179.015 176.870 0.032 0.000 1.085 298 L CA 0.662 55.462 54.840 -0.066 0.000 0.755 298 L CB -0.403 41.530 42.059 -0.209 0.000 0.904 298 L HN 0.204 nan 8.230 nan 0.000 0.435 299 F N 1.016 120.949 119.950 -0.028 0.000 2.102 299 F HA -0.187 4.340 4.527 0.001 0.000 0.298 299 F C 2.210 178.101 175.800 0.151 0.000 1.105 299 F CA 1.401 59.445 58.000 0.073 0.000 1.239 299 F CB -0.173 38.965 39.000 0.230 0.000 0.991 299 F HN -0.123 nan 8.300 nan 0.000 0.474 300 I N -0.208 120.390 120.570 0.046 0.000 2.193 300 I HA -0.152 4.019 4.170 0.001 0.000 0.240 300 I C 2.787 178.902 176.117 -0.005 0.000 1.084 300 I CA 1.330 62.630 61.300 0.000 0.000 1.365 300 I CB -1.391 36.729 38.000 0.201 0.000 1.064 300 I HN 0.242 nan 8.210 nan 0.000 0.410 301 G N 0.554 109.351 108.800 -0.004 0.000 2.440 301 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 301 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 301 G C 1.663 176.526 174.900 -0.063 0.000 1.154 301 G CA 0.872 45.944 45.100 -0.046 0.000 0.767 301 G HN 0.519 nan 8.290 nan 0.000 0.552 302 G N -0.908 107.855 108.800 -0.063 0.000 2.679 302 G HA2 0.140 4.100 3.960 0.001 0.000 0.212 302 G HA3 0.140 4.100 3.960 0.001 0.000 0.212 302 G C 1.489 176.365 174.900 -0.040 0.000 1.137 302 G CA 1.554 46.629 45.100 -0.042 0.000 0.787 302 G HN 0.422 nan 8.290 nan 0.000 0.534 303 T N -0.368 114.131 114.554 -0.092 0.000 3.087 303 T HA 0.085 4.435 4.350 0.001 0.000 0.237 303 T C 2.007 176.644 174.700 -0.105 0.000 0.990 303 T CA 0.723 62.763 62.100 -0.100 0.000 1.160 303 T CB 0.182 68.922 68.868 -0.213 0.000 0.923 303 T HN 0.282 nan 8.240 nan 0.000 0.442 304 E N 2.009 122.124 120.200 -0.142 0.000 2.013 304 E HA -0.184 4.166 4.350 0.001 0.000 0.202 304 E C 2.280 178.736 176.600 -0.240 0.000 1.018 304 E CA 2.825 59.067 56.400 -0.265 0.000 0.834 304 E CB -0.823 28.582 29.700 -0.493 0.000 0.770 304 E HN 0.545 nan 8.360 nan 0.000 0.459 305 T N -1.329 113.112 114.554 -0.189 0.000 2.684 305 T HA -0.164 4.187 4.350 0.001 0.000 0.267 305 T C 2.106 176.751 174.700 -0.093 0.000 1.036 305 T CA 1.751 63.765 62.100 -0.144 0.000 1.148 305 T CB -0.986 67.813 68.868 -0.115 0.000 0.863 305 T HN 0.051 nan 8.240 nan 0.000 0.436 306 V N 2.686 122.566 119.914 -0.057 0.000 2.407 306 V HA -0.168 3.952 4.120 0.001 0.000 0.248 306 V C 3.218 179.268 176.094 -0.073 0.000 1.055 306 V CA 2.018 64.299 62.300 -0.033 0.000 1.049 306 V CB -0.983 30.854 31.823 0.024 0.000 0.662 306 V HN 0.816 nan 8.190 nan 0.000 0.455 307 S N -0.620 115.032 115.700 -0.080 0.000 2.368 307 S HA -0.208 4.263 4.470 0.001 0.000 0.224 307 S C 1.940 176.502 174.600 -0.064 0.000 1.029 307 S CA 1.895 60.042 58.200 -0.088 0.000 0.988 307 S CB -0.742 62.412 63.200 -0.077 0.000 0.838 307 S HN 0.543 nan 8.310 nan 0.000 0.462 308 T N 1.954 116.464 114.554 -0.073 0.000 2.821 308 T HA -0.026 4.324 4.350 0.001 0.000 0.267 308 T C 1.930 176.660 174.700 0.049 0.000 1.046 308 T CA 1.782 63.860 62.100 -0.037 0.000 1.139 308 T CB -0.841 67.973 68.868 -0.090 0.000 0.871 308 T HN 0.566 nan 8.240 nan 0.000 0.454 309 T N 2.390 116.953 114.554 0.016 0.000 2.821 309 T HA 0.080 4.430 4.350 0.001 0.000 0.267 309 T C 1.954 176.694 174.700 0.068 0.000 1.046 309 T CA 0.767 62.907 62.100 0.067 0.000 1.139 309 T CB -0.347 68.526 68.868 0.008 0.000 0.871 309 T HN 0.246 nan 8.240 nan 0.000 0.454 310 L N 0.382 121.532 121.223 -0.121 0.000 2.027 310 L HA -0.042 4.298 4.340 0.001 0.000 0.206 310 L C 2.859 179.723 176.870 -0.011 0.000 1.074 310 L CA 1.330 55.953 54.840 -0.361 0.000 0.745 310 L CB -0.448 41.355 42.059 -0.425 0.000 0.898 310 L HN 0.148 nan 8.230 nan 0.000 0.433 311 R N -0.734 119.852 120.500 0.143 0.000 2.091 311 R HA -0.238 4.102 4.340 0.001 0.000 0.238 311 R C 2.383 178.953 176.300 0.449 0.000 1.136 311 R CA 1.735 58.029 56.100 0.323 0.000 0.959 311 R CB -0.450 29.940 30.300 0.150 0.000 0.856 311 R HN 0.326 nan 8.270 nan 0.000 0.437 312 Y N -0.249 120.172 120.300 0.201 0.000 2.163 312 Y HA -0.123 4.428 4.550 0.001 0.000 0.288 312 Y C 2.278 178.244 175.900 0.111 0.000 1.136 312 Y CA 0.775 58.975 58.100 0.166 0.000 1.147 312 Y CB -0.245 38.282 38.460 0.113 0.000 0.987 312 Y HN 0.318 nan 8.280 nan 0.000 0.509 313 G N -0.093 108.903 108.800 0.327 0.000 2.476 313 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 313 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 313 G C 1.493 176.446 174.900 0.088 0.000 1.164 313 G CA 1.143 46.335 45.100 0.153 0.000 0.768 313 G HN 0.475 nan 8.290 nan 0.000 0.560 314 F N -0.246 119.891 119.950 0.312 0.000 2.171 314 F HA -0.037 4.490 4.527 0.000 0.000 0.300 314 F C 2.494 178.274 175.800 -0.033 0.000 1.090 314 F CA 0.366 58.474 58.000 0.180 0.000 1.293 314 F CB -0.120 39.060 39.000 0.301 0.000 1.013 314 F HN 0.138 nan 8.300 nan 0.000 0.486 315 L N 0.400 121.687 121.223 0.107 0.000 2.046 315 L HA -0.187 4.154 4.340 0.001 0.000 0.208 315 L C 2.027 178.816 176.870 -0.136 0.000 1.077 315 L CA 1.688 56.395 54.840 -0.223 0.000 0.747 315 L CB -0.731 41.204 42.059 -0.207 0.000 0.896 315 L HN 0.088 nan 8.230 nan 0.000 0.432 316 L N -1.329 119.804 121.223 -0.150 0.000 2.083 316 L HA -0.232 4.108 4.340 0.001 0.000 0.209 316 L C 2.423 179.131 176.870 -0.271 0.000 1.083 316 L CA 1.099 55.683 54.840 -0.427 0.000 0.752 316 L CB -0.487 40.975 42.059 -0.996 0.000 0.899 316 L HN 0.307 nan 8.230 nan 0.000 0.433 317 L N -1.217 119.930 121.223 -0.127 0.000 2.156 317 L HA -0.166 4.174 4.340 0.001 0.000 0.208 317 L C 2.541 179.429 176.870 0.031 0.000 1.095 317 L CA 1.045 55.885 54.840 -0.000 0.000 0.770 317 L CB -0.331 41.773 42.059 0.076 0.000 0.914 317 L HN 0.312 nan 8.230 nan 0.000 0.439 318 M N -0.404 119.184 119.600 -0.019 0.000 2.319 318 M HA -0.177 4.303 4.480 0.001 0.000 0.265 318 M C 2.247 178.519 176.300 -0.047 0.000 1.068 318 M CA 1.407 56.677 55.300 -0.051 0.000 1.118 318 M CB -0.252 32.272 32.600 -0.127 0.000 1.395 318 M HN 0.134 nan 8.290 nan 0.000 0.435 319 K N 0.133 120.511 120.400 -0.036 0.000 2.167 319 K HA -0.090 4.230 4.320 0.001 0.000 0.203 319 K C -0.230 176.287 176.600 -0.138 0.000 1.052 319 K CA 1.024 57.267 56.287 -0.072 0.000 0.956 319 K CB 0.235 32.709 32.500 -0.044 0.000 0.735 319 K HN 0.302 nan 8.250 nan 0.000 0.451 320 H N 0.027 119.072 119.070 -0.043 0.000 2.439 320 H HA 0.227 4.784 4.556 0.001 0.000 0.239 320 H C -2.249 173.103 175.328 0.040 0.000 1.432 320 H CA -2.317 53.747 56.048 0.026 0.000 1.373 320 H CB 1.427 31.255 29.762 0.110 0.000 1.463 320 H HN 0.155 nan 8.280 nan 0.000 0.530 321 P HA -0.168 nan 4.420 nan 0.000 0.221 321 P C 1.080 178.440 177.300 0.101 0.000 1.145 321 P CA 1.224 64.374 63.100 0.082 0.000 0.795 321 P CB 0.535 32.261 31.700 0.043 0.000 0.775 322 E N -0.719 119.548 120.200 0.112 0.000 2.046 322 E HA -0.097 4.253 4.350 0.001 0.000 0.190 322 E C 1.961 178.632 176.600 0.118 0.000 0.982 322 E CA 1.019 57.478 56.400 0.098 0.000 0.800 322 E CB -0.594 29.161 29.700 0.092 0.000 0.756 322 E HN 0.054 nan 8.360 nan 0.000 0.449 323 V N 1.803 121.831 119.914 0.191 0.000 2.332 323 V HA -0.286 3.835 4.120 0.001 0.000 0.248 323 V C 2.398 178.605 176.094 0.188 0.000 1.055 323 V CA 2.130 64.585 62.300 0.258 0.000 1.038 323 V CB -0.527 31.462 31.823 0.276 0.000 0.651 323 V HN 0.326 nan 8.190 nan 0.000 0.450 324 E N 0.150 120.417 120.200 0.112 0.000 2.153 324 E HA -0.223 4.127 4.350 0.001 0.000 0.194 324 E C 2.185 178.776 176.600 -0.015 0.000 0.988 324 E CA 1.264 57.666 56.400 0.002 0.000 0.811 324 E CB -0.165 29.567 29.700 0.053 0.000 0.746 324 E HN 0.595 nan 8.360 nan 0.000 0.466 325 A N 1.608 124.481 122.820 0.089 0.000 1.845 325 A HA -0.194 4.127 4.320 0.001 0.000 0.215 325 A C 2.066 179.671 177.584 0.036 0.000 1.195 325 A CA 1.702 53.806 52.037 0.112 0.000 0.616 325 A CB -0.412 18.630 19.000 0.070 0.000 0.832 325 A HN 0.147 nan 8.150 nan 0.000 0.443 326 K N -0.374 119.983 120.400 -0.071 0.000 2.103 326 K HA -0.102 4.218 4.320 0.001 0.000 0.207 326 K C 1.886 178.423 176.600 -0.106 0.000 1.048 326 K CA 1.402 57.538 56.287 -0.251 0.000 0.930 326 K CB -0.445 31.568 32.500 -0.812 0.000 0.716 326 K HN 0.309 nan 8.250 nan 0.000 0.444 327 V N 1.180 121.116 119.914 0.036 0.000 2.295 327 V HA -0.245 3.875 4.120 0.001 0.000 0.246 327 V C 2.189 178.290 176.094 0.012 0.000 1.049 327 V CA 1.717 64.059 62.300 0.071 0.000 1.024 327 V CB -0.560 31.250 31.823 -0.020 0.000 0.648 327 V HN 0.352 nan 8.190 nan 0.000 0.447 328 H N -0.551 118.563 119.070 0.074 0.000 2.387 328 H HA -0.110 4.447 4.556 0.001 0.000 0.299 328 H C 2.410 177.757 175.328 0.032 0.000 1.090 328 H CA 1.565 57.646 56.048 0.055 0.000 1.332 328 H CB -0.140 29.652 29.762 0.051 0.000 1.386 328 H HN 0.422 nan 8.280 nan 0.000 0.516 329 E N 1.458 121.734 120.200 0.127 0.000 2.031 329 E HA -0.185 4.165 4.350 0.001 0.000 0.193 329 E C 2.125 178.753 176.600 0.046 0.000 0.994 329 E CA 1.125 57.559 56.400 0.056 0.000 0.800 329 E CB 0.008 29.705 29.700 -0.004 0.000 0.752 329 E HN 0.584 nan 8.360 nan 0.000 0.447 330 E N -0.002 120.225 120.200 0.045 0.000 2.077 330 E HA -0.143 4.208 4.350 0.001 0.000 0.193 330 E C 2.460 179.106 176.600 0.076 0.000 0.989 330 E CA 0.970 57.407 56.400 0.062 0.000 0.800 330 E CB -0.089 29.671 29.700 0.100 0.000 0.746 330 E HN 0.279 nan 8.360 nan 0.000 0.452 331 I N 1.577 122.199 120.570 0.087 0.000 2.113 331 I HA -0.295 3.876 4.170 0.001 0.000 0.238 331 I C 1.977 178.138 176.117 0.072 0.000 1.070 331 I CA 1.398 62.749 61.300 0.085 0.000 1.332 331 I CB -0.336 37.725 38.000 0.100 0.000 1.044 331 I HN 0.126 nan 8.210 nan 0.000 0.402 332 D N 0.269 120.713 120.400 0.075 0.000 2.182 332 D HA -0.215 4.425 4.640 0.001 0.000 0.201 332 D C 2.157 178.478 176.300 0.035 0.000 0.986 332 D CA 1.124 55.153 54.000 0.048 0.000 0.847 332 D CB -0.284 40.541 40.800 0.041 0.000 0.942 332 D HN 0.353 nan 8.370 nan 0.000 0.467 333 R N 0.603 121.126 120.500 0.039 0.000 2.075 333 R HA -0.048 4.292 4.340 0.001 0.000 0.226 333 R C 2.014 178.333 176.300 0.031 0.000 1.114 333 R CA 0.813 56.931 56.100 0.029 0.000 0.972 333 R CB 0.093 30.409 30.300 0.026 0.000 0.869 333 R HN -0.021 nan 8.270 nan 0.000 0.437 334 V N 0.303 120.243 119.914 0.043 0.000 2.575 334 V HA -0.034 4.086 4.120 0.001 0.000 0.242 334 V C 2.083 178.205 176.094 0.047 0.000 1.045 334 V CA 1.204 63.532 62.300 0.046 0.000 1.065 334 V CB -0.003 31.857 31.823 0.062 0.000 0.717 334 V HN 0.283 nan 8.190 nan 0.000 0.467 335 I N -0.757 119.845 120.570 0.053 0.000 2.927 335 I HA 0.402 4.573 4.170 0.001 0.000 0.268 335 I C 1.519 177.655 176.117 0.032 0.000 1.153 335 I CA 0.994 62.324 61.300 0.049 0.000 1.459 335 I CB -0.264 37.772 38.000 0.060 0.000 1.149 335 I HN 0.473 nan 8.210 nan 0.000 0.443 336 G N 2.557 111.373 108.800 0.028 0.000 2.499 336 G HA2 -0.314 3.647 3.960 0.001 0.000 0.232 336 G HA3 -0.314 3.647 3.960 0.001 0.000 0.232 336 G C 0.423 175.327 174.900 0.006 0.000 1.251 336 G CA 0.343 45.451 45.100 0.014 0.000 0.917 336 G HN 0.472 nan 8.290 nan 0.000 0.580 337 K N -1.257 119.141 120.400 -0.005 0.000 2.517 337 K HA 0.340 4.661 4.320 0.001 0.000 0.210 337 K C 0.772 177.362 176.600 -0.016 0.000 1.166 337 K CA 0.275 56.552 56.287 -0.016 0.000 1.030 337 K CB 0.396 32.878 32.500 -0.030 0.000 0.974 337 K HN 0.233 nan 8.250 nan 0.000 0.585 338 N N 2.021 120.716 118.700 -0.008 0.000 2.268 338 N HA 0.078 4.818 4.740 0.001 0.000 0.204 338 N C -0.749 174.760 175.510 -0.003 0.000 1.124 338 N CA 0.089 53.135 53.050 -0.007 0.000 0.838 338 N CB 0.467 38.950 38.487 -0.006 0.000 0.994 338 N HN 0.429 nan 8.380 nan 0.000 0.489 339 R N -1.300 119.201 120.500 0.000 0.000 2.709 339 R HA 0.290 4.631 4.340 0.001 0.000 0.270 339 R C -1.249 175.057 176.300 0.010 0.000 1.038 339 R CA -0.745 55.358 56.100 0.006 0.000 0.872 339 R CB 1.226 31.534 30.300 0.013 0.000 1.259 339 R HN -0.180 nan 8.270 nan 0.000 0.473 340 Q N 0.962 120.768 119.800 0.011 0.000 2.317 340 Q HA 0.366 4.707 4.340 0.001 0.000 0.229 340 Q C -2.129 173.896 176.000 0.043 0.000 0.984 340 Q CA -1.899 53.915 55.803 0.017 0.000 0.911 340 Q CB 1.179 29.920 28.738 0.006 0.000 1.217 340 Q HN 0.405 nan 8.270 nan 0.000 0.501 341 P HA -0.002 nan 4.420 nan 0.000 0.272 341 P C -1.405 175.987 177.300 0.154 0.000 1.223 341 P CA 0.157 63.322 63.100 0.109 0.000 0.784 341 P CB 0.483 32.223 31.700 0.067 0.000 0.923 342 K N 1.220 121.749 120.400 0.215 0.000 2.340 342 K HA 0.402 4.722 4.320 0.001 0.000 0.244 342 K C 0.153 176.938 176.600 0.307 0.000 0.973 342 K CA -0.668 55.741 56.287 0.203 0.000 0.828 342 K CB 0.725 33.293 32.500 0.113 0.000 1.226 342 K HN 0.071 nan 8.250 nan 0.000 0.437 343 F N 2.289 122.270 119.950 0.051 0.000 2.126 343 F HA -0.157 4.370 4.527 0.000 0.000 0.299 343 F C 1.847 177.489 175.800 -0.263 0.000 1.096 343 F CA 2.037 59.979 58.000 -0.095 0.000 1.255 343 F CB -0.200 38.742 39.000 -0.097 0.000 0.997 343 F HN 0.852 nan 8.300 nan 0.000 0.479 344 E N -1.239 118.844 120.200 -0.195 0.000 2.401 344 E HA -0.193 4.157 4.350 0.001 0.000 0.199 344 E C 1.342 177.771 176.600 -0.285 0.000 1.023 344 E CA 1.147 57.362 56.400 -0.307 0.000 0.859 344 E CB -0.609 29.008 29.700 -0.138 0.000 0.780 344 E HN 0.358 nan 8.360 nan 0.000 0.523 345 D N 2.040 122.337 120.400 -0.172 0.000 2.263 345 D HA -0.167 4.473 4.640 0.001 0.000 0.208 345 D C 2.013 178.228 176.300 -0.140 0.000 0.971 345 D CA 1.219 55.197 54.000 -0.038 0.000 0.867 345 D CB -0.230 40.695 40.800 0.208 0.000 0.929 345 D HN 0.497 nan 8.370 nan 0.000 0.492 346 R N 1.078 121.209 120.500 -0.614 0.000 2.159 346 R HA -0.041 4.299 4.340 0.001 0.000 0.237 346 R C 2.034 178.112 176.300 -0.370 0.000 1.131 346 R CA 1.427 57.113 56.100 -0.691 0.000 0.982 346 R CB -0.483 29.035 30.300 -1.304 0.000 0.868 346 R HN 0.022 nan 8.270 nan 0.000 0.453 347 A N 1.526 124.142 122.820 -0.339 0.000 2.015 347 A HA -0.085 4.235 4.320 0.001 0.000 0.219 347 A C 1.444 178.960 177.584 -0.113 0.000 1.163 347 A CA 1.258 53.165 52.037 -0.216 0.000 0.646 347 A CB -0.075 18.811 19.000 -0.191 0.000 0.806 347 A HN 0.400 nan 8.150 nan 0.000 0.448 348 K N -1.284 119.071 120.400 -0.076 0.000 2.455 348 K HA 0.392 4.712 4.320 0.001 0.000 0.206 348 K C -0.446 176.170 176.600 0.027 0.000 1.027 348 K CA 0.033 56.310 56.287 -0.016 0.000 1.113 348 K CB 0.471 32.968 32.500 -0.006 0.000 0.850 348 K HN 0.397 nan 8.250 nan 0.000 0.503 349 M N 1.647 121.267 119.600 0.033 0.000 2.693 349 M HA 0.156 4.636 4.480 0.001 0.000 0.224 349 M C -2.059 174.292 176.300 0.085 0.000 1.149 349 M CA -1.523 53.837 55.300 0.100 0.000 0.622 349 M CB 1.255 33.969 32.600 0.191 0.000 1.443 349 M HN -0.167 nan 8.290 nan 0.000 0.431 350 P HA -0.227 nan 4.420 nan 0.000 0.218 350 P C 1.087 178.478 177.300 0.151 0.000 1.148 350 P CA 1.611 64.775 63.100 0.106 0.000 0.822 350 P CB 0.137 31.925 31.700 0.147 0.000 0.784 351 Y N 0.331 120.670 120.300 0.065 0.000 2.163 351 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 351 Y C 2.726 178.656 175.900 0.050 0.000 1.136 351 Y CA 1.584 59.718 58.100 0.058 0.000 1.147 351 Y CB -0.935 37.545 38.460 0.033 0.000 0.987 351 Y HN -0.222 nan 8.280 nan 0.000 0.509 352 M N 0.536 120.185 119.600 0.081 0.000 2.108 352 M HA -0.176 4.304 4.480 0.001 0.000 0.261 352 M C 1.979 178.272 176.300 -0.013 0.000 1.066 352 M CA 2.058 57.367 55.300 0.016 0.000 1.107 352 M CB -0.548 32.120 32.600 0.112 0.000 1.356 352 M HN 0.227 nan 8.290 nan 0.000 0.406 353 E N -0.319 119.877 120.200 -0.006 0.000 2.110 353 E HA -0.093 4.257 4.350 0.001 0.000 0.193 353 E C 1.824 178.362 176.600 -0.102 0.000 0.988 353 E CA 1.743 58.060 56.400 -0.137 0.000 0.804 353 E CB -0.343 29.045 29.700 -0.521 0.000 0.745 353 E HN 0.579 nan 8.360 nan 0.000 0.458 354 A N -0.380 122.429 122.820 -0.019 0.000 1.968 354 A HA -0.057 4.263 4.320 0.001 0.000 0.217 354 A C 2.372 179.916 177.584 -0.067 0.000 1.169 354 A CA 1.216 53.308 52.037 0.092 0.000 0.638 354 A CB -0.348 18.698 19.000 0.075 0.000 0.812 354 A HN 0.188 nan 8.150 nan 0.000 0.446 355 V N 0.244 120.010 119.914 -0.246 0.000 2.379 355 V HA -0.214 3.906 4.120 0.001 0.000 0.245 355 V C 2.366 178.398 176.094 -0.104 0.000 1.044 355 V CA 1.844 63.999 62.300 -0.242 0.000 1.036 355 V CB -0.629 31.002 31.823 -0.321 0.000 0.664 355 V HN 0.564 nan 8.190 nan 0.000 0.453 356 I N -0.495 120.026 120.570 -0.081 0.000 2.315 356 I HA -0.231 3.939 4.170 0.001 0.000 0.248 356 I C 2.466 178.591 176.117 0.013 0.000 1.117 356 I CA 1.527 62.825 61.300 -0.004 0.000 1.404 356 I CB -0.478 37.590 38.000 0.114 0.000 1.071 356 I HN 0.365 nan 8.210 nan 0.000 0.419 357 H N 0.004 118.938 119.070 -0.226 0.000 2.395 357 H HA -0.158 4.398 4.556 0.001 0.000 0.299 357 H C 2.102 177.325 175.328 -0.174 0.000 1.070 357 H CA 1.383 57.117 56.048 -0.523 0.000 1.356 357 H CB 0.003 28.832 29.762 -1.555 0.000 1.401 357 H HN 0.199 nan 8.280 nan 0.000 0.524 358 E N 0.657 120.938 120.200 0.135 0.000 2.150 358 E HA -0.079 4.271 4.350 0.001 0.000 0.193 358 E C 1.940 178.748 176.600 0.347 0.000 0.985 358 E CA 0.779 57.380 56.400 0.335 0.000 0.814 358 E CB -0.290 29.414 29.700 0.007 0.000 0.752 358 E HN 0.481 nan 8.360 nan 0.000 0.466 359 I N 0.389 121.136 120.570 0.295 0.000 2.252 359 I HA -0.278 3.892 4.170 0.001 0.000 0.245 359 I C 2.415 178.621 176.117 0.147 0.000 1.102 359 I CA 1.222 62.666 61.300 0.240 0.000 1.385 359 I CB -0.269 37.800 38.000 0.114 0.000 1.064 359 I HN 0.215 nan 8.210 nan 0.000 0.414 360 Q N 0.043 119.931 119.800 0.147 0.000 2.123 360 Q HA -0.187 4.153 4.340 0.001 0.000 0.199 360 Q C 2.343 178.361 176.000 0.030 0.000 0.966 360 Q CA 1.005 56.841 55.803 0.054 0.000 0.845 360 Q CB -0.131 28.639 28.738 0.053 0.000 0.907 360 Q HN 0.416 nan 8.270 nan 0.000 0.439 361 R N -0.050 120.567 120.500 0.194 0.000 2.075 361 R HA -0.125 4.215 4.340 0.001 0.000 0.232 361 R C 1.980 178.280 176.300 0.001 0.000 1.126 361 R CA 1.023 57.186 56.100 0.106 0.000 0.963 361 R CB -0.146 30.300 30.300 0.244 0.000 0.858 361 R HN 0.189 nan 8.270 nan 0.000 0.435 362 F N 0.474 120.397 119.950 -0.045 0.000 2.163 362 F HA 0.079 4.607 4.527 0.001 0.000 0.297 362 F C 2.087 177.741 175.800 -0.242 0.000 1.094 362 F CA 1.626 59.567 58.000 -0.099 0.000 1.290 362 F CB -0.553 38.464 39.000 0.028 0.000 1.017 362 F HN 0.091 nan 8.300 nan 0.000 0.483 363 G N -0.647 108.066 108.800 -0.144 0.000 2.440 363 G HA2 -0.348 3.612 3.960 0.001 0.000 0.218 363 G HA3 -0.348 3.612 3.960 0.001 0.000 0.218 363 G C 0.457 175.263 174.900 -0.155 0.000 1.154 363 G CA 1.088 46.019 45.100 -0.282 0.000 0.767 363 G HN 0.444 nan 8.290 nan 0.000 0.552 364 D N -1.065 119.222 120.400 -0.190 0.000 2.686 364 D HA -0.161 4.480 4.640 0.001 0.000 0.235 364 D C 1.514 177.705 176.300 -0.183 0.000 1.160 364 D CA 0.634 54.502 54.000 -0.220 0.000 0.645 364 D CB -1.185 39.452 40.800 -0.271 0.000 1.039 364 D HN 0.161 nan 8.370 nan 0.000 0.423 365 V N -0.021 119.799 119.914 -0.157 0.000 2.278 365 V HA -0.227 3.893 4.120 0.001 0.000 0.251 365 V C 1.676 177.643 176.094 -0.212 0.000 1.062 365 V CA 1.528 63.746 62.300 -0.137 0.000 1.038 365 V CB -0.287 31.451 31.823 -0.141 0.000 0.646 365 V HN 0.499 nan 8.190 nan 0.000 0.447 366 I N 1.970 122.371 120.570 -0.281 0.000 2.523 366 I HA 0.215 4.385 4.170 0.001 0.000 0.281 366 I C -1.191 174.731 176.117 -0.326 0.000 1.126 366 I CA -2.330 58.742 61.300 -0.380 0.000 1.187 366 I CB 0.393 38.160 38.000 -0.387 0.000 1.478 366 I HN 0.206 nan 8.210 nan 0.000 0.522 367 P HA -0.154 nan 4.420 nan 0.000 0.216 367 P C 0.991 178.182 177.300 -0.182 0.000 1.153 367 P CA 1.718 64.680 63.100 -0.230 0.000 0.858 367 P CB 0.451 32.022 31.700 -0.215 0.000 0.789 368 M N -1.554 117.919 119.600 -0.213 0.000 2.484 368 M HA 0.187 4.667 4.480 0.001 0.000 0.307 368 M C 0.636 176.779 176.300 -0.261 0.000 1.149 368 M CA -0.287 54.893 55.300 -0.199 0.000 0.972 368 M CB 0.282 32.756 32.600 -0.210 0.000 1.400 368 M HN -0.096 nan 8.290 nan 0.000 0.508 369 S N 0.836 116.379 115.700 -0.262 0.000 3.251 369 S HA -0.195 4.276 4.470 0.001 0.000 0.633 369 S C -0.600 173.910 174.600 -0.149 0.000 2.788 369 S CA 0.476 58.549 58.200 -0.212 0.000 3.086 369 S CB -0.210 62.900 63.200 -0.150 0.000 0.327 369 S HN 0.383 nan 8.310 nan 0.000 1.718 370 L N 1.558 122.756 121.223 -0.041 0.000 2.322 370 L HA 0.755 5.096 4.340 0.001 0.000 0.281 370 L C 0.735 177.613 176.870 0.012 0.000 1.014 370 L CA 0.621 55.519 54.840 0.098 0.000 0.815 370 L CB 0.663 42.774 42.059 0.088 0.000 1.247 370 L HN 0.908 nan 8.230 nan 0.000 0.421 371 A N 4.005 126.841 122.820 0.027 0.000 2.561 371 A HA 0.358 4.678 4.320 0.001 0.000 0.234 371 A C 0.483 178.120 177.584 0.088 0.000 1.055 371 A CA 0.111 52.185 52.037 0.063 0.000 0.756 371 A CB -0.007 19.122 19.000 0.215 0.000 0.986 371 A HN 0.622 nan 8.150 nan 0.000 0.505 372 R N 0.332 120.887 120.500 0.091 0.000 2.843 372 R HA 0.707 5.047 4.340 0.001 0.000 0.232 372 R C -0.067 176.268 176.300 0.059 0.000 1.305 372 R CA -0.681 55.462 56.100 0.072 0.000 1.096 372 R CB 0.987 31.341 30.300 0.090 0.000 1.455 372 R HN 0.872 nan 8.270 nan 0.000 0.520 373 R N 0.131 120.638 120.500 0.011 0.000 2.561 373 R HA 0.219 4.559 4.340 0.001 0.000 0.266 373 R C -0.951 175.264 176.300 -0.142 0.000 1.091 373 R CA -0.577 55.492 56.100 -0.052 0.000 0.927 373 R CB 1.536 31.818 30.300 -0.029 0.000 1.240 373 R HN 0.457 nan 8.270 nan 0.000 0.449 374 V N 2.012 121.769 119.914 -0.262 0.000 2.637 374 V HA 0.230 4.350 4.120 0.001 0.000 0.296 374 V C 0.921 176.877 176.094 -0.230 0.000 1.046 374 V CA -0.318 61.745 62.300 -0.394 0.000 1.066 374 V CB 1.450 32.951 31.823 -0.537 0.000 0.968 374 V HN 0.828 nan 8.190 nan 0.000 0.483 375 K N 2.910 123.195 120.400 -0.191 0.000 2.365 375 K HA 0.089 4.409 4.320 0.001 0.000 0.199 375 K C 0.602 177.143 176.600 -0.098 0.000 1.045 375 K CA 1.307 57.528 56.287 -0.110 0.000 0.962 375 K CB -0.067 32.391 32.500 -0.071 0.000 0.759 375 K HN 1.000 nan 8.250 nan 0.000 0.469 376 K N -2.037 118.284 120.400 -0.131 0.000 2.680 376 K HA 0.204 4.525 4.320 0.001 0.000 0.295 376 K C -1.579 174.939 176.600 -0.136 0.000 1.052 376 K CA -0.963 55.266 56.287 -0.096 0.000 0.863 376 K CB 0.161 32.634 32.500 -0.045 0.000 1.549 376 K HN -0.351 nan 8.250 nan 0.000 0.391 377 D N 1.829 122.178 120.400 -0.085 0.000 2.581 377 D HA 0.070 4.711 4.640 0.001 0.000 0.238 377 D C -0.651 175.588 176.300 -0.101 0.000 1.145 377 D CA 0.914 54.840 54.000 -0.125 0.000 0.866 377 D CB 0.547 41.436 40.800 0.148 0.000 1.151 377 D HN 0.385 nan 8.370 nan 0.000 0.500 378 T N 2.224 116.628 114.554 -0.250 0.000 2.863 378 T HA 0.333 4.684 4.350 0.001 0.000 0.285 378 T C 0.106 174.831 174.700 0.041 0.000 1.009 378 T CA -0.841 61.197 62.100 -0.102 0.000 0.989 378 T CB 1.972 70.694 68.868 -0.244 0.000 1.004 378 T HN 0.074 nan 8.240 nan 0.000 0.455 379 K N 2.454 122.974 120.400 0.199 0.000 2.281 379 K HA 0.532 4.853 4.320 0.001 0.000 0.272 379 K C -1.745 175.070 176.600 0.357 0.000 1.048 379 K CA -0.742 55.718 56.287 0.288 0.000 0.898 379 K CB 0.136 32.777 32.500 0.234 0.000 1.128 379 K HN 0.427 nan 8.250 nan 0.000 0.460 380 F N 6.109 126.190 119.950 0.218 0.000 2.445 380 F HA 0.310 4.837 4.527 0.001 0.000 0.348 380 F C -0.302 175.589 175.800 0.152 0.000 1.125 380 F CA -1.091 57.055 58.000 0.244 0.000 0.983 380 F CB 0.673 39.907 39.000 0.392 0.000 1.198 380 F HN 0.741 nan 8.300 nan 0.000 0.436 381 R N 4.258 124.525 120.500 -0.389 0.000 3.038 381 R HA -0.272 4.069 4.340 0.001 0.000 0.242 381 R C -0.389 175.598 176.300 -0.521 0.000 0.866 381 R CA 1.174 56.983 56.100 -0.485 0.000 0.601 381 R CB -2.098 27.777 30.300 -0.708 0.000 1.107 381 R HN 0.807 nan 8.270 nan 0.000 0.492 382 D N -2.465 117.765 120.400 -0.283 0.000 2.653 382 D HA -0.207 4.433 4.640 0.001 0.000 0.184 382 D C -0.174 176.035 176.300 -0.153 0.000 0.993 382 D CA 2.100 55.944 54.000 -0.261 0.000 1.027 382 D CB -1.008 39.561 40.800 -0.385 0.000 1.089 382 D HN 0.507 nan 8.370 nan 0.000 0.447 383 F N -0.234 119.790 119.950 0.122 0.000 2.378 383 F HA 0.521 5.049 4.527 0.001 0.000 0.325 383 F C 0.524 176.489 175.800 0.275 0.000 1.097 383 F CA -1.149 56.965 58.000 0.190 0.000 1.079 383 F CB 0.916 40.037 39.000 0.202 0.000 1.240 383 F HN -0.240 nan 8.300 nan 0.000 0.519 384 F N 3.018 123.154 119.950 0.310 0.000 2.449 384 F HA 0.606 5.134 4.527 0.001 0.000 0.342 384 F C -1.612 174.272 175.800 0.140 0.000 1.127 384 F CA -1.105 57.006 58.000 0.185 0.000 0.975 384 F CB 0.916 39.990 39.000 0.124 0.000 1.146 384 F HN 0.135 nan 8.300 nan 0.000 0.444 385 L N 8.919 129.818 121.223 -0.539 0.000 2.318 385 L HA 0.495 4.835 4.340 0.001 0.000 0.277 385 L C -2.230 174.159 176.870 -0.802 0.000 1.008 385 L CA -1.984 52.552 54.840 -0.506 0.000 0.846 385 L CB 1.267 43.158 42.059 -0.280 0.000 1.220 385 L HN 0.419 nan 8.230 nan 0.000 0.423 386 P HA 0.024 nan 4.420 nan 0.000 0.272 386 P C -0.478 176.650 177.300 -0.287 0.000 1.223 386 P CA -0.633 62.182 63.100 -0.476 0.000 0.784 386 P CB 0.819 32.409 31.700 -0.182 0.000 0.923 387 K N 1.074 121.359 120.400 -0.191 0.000 2.530 387 K HA 0.085 4.405 4.320 0.001 0.000 0.280 387 K C 1.202 177.729 176.600 -0.122 0.000 1.004 387 K CA 1.309 57.509 56.287 -0.144 0.000 1.071 387 K CB -0.845 31.608 32.500 -0.079 0.000 0.876 387 K HN 0.813 nan 8.250 nan 0.000 0.487 388 G N 2.470 111.194 108.800 -0.128 0.000 2.195 388 G HA2 -0.246 3.714 3.960 0.001 0.000 0.246 388 G HA3 -0.246 3.714 3.960 0.001 0.000 0.246 388 G C 0.110 174.944 174.900 -0.110 0.000 0.984 388 G CA 0.285 45.327 45.100 -0.097 0.000 0.633 388 G HN 0.684 nan 8.290 nan 0.000 0.525 389 T N 2.188 116.650 114.554 -0.153 0.000 2.867 389 T HA 0.380 4.731 4.350 0.001 0.000 0.297 389 T C 0.503 175.119 174.700 -0.139 0.000 0.989 389 T CA 0.390 62.394 62.100 -0.160 0.000 1.159 389 T CB 1.123 69.870 68.868 -0.202 0.000 0.928 389 T HN 0.441 nan 8.240 nan 0.000 0.538 390 E N 1.529 121.661 120.200 -0.112 0.000 2.373 390 E HA 0.381 4.732 4.350 0.001 0.000 0.263 390 E C -0.643 175.931 176.600 -0.043 0.000 1.073 390 E CA -0.488 55.881 56.400 -0.052 0.000 0.894 390 E CB 0.940 30.625 29.700 -0.025 0.000 1.008 390 E HN 0.262 nan 8.360 nan 0.000 0.420 391 V N 3.178 123.128 119.914 0.061 0.000 2.577 391 V HA 0.185 4.306 4.120 0.001 0.000 0.303 391 V C -1.218 175.021 176.094 0.241 0.000 1.042 391 V CA -0.661 61.697 62.300 0.096 0.000 0.872 391 V CB 1.157 33.067 31.823 0.144 0.000 0.998 391 V HN 0.632 nan 8.190 nan 0.000 0.423 392 Y N 5.475 125.727 120.300 -0.080 0.000 2.491 392 Y HA 0.359 4.909 4.550 0.001 0.000 0.334 392 Y C -2.226 173.629 175.900 -0.075 0.000 0.969 392 Y CA -2.519 55.544 58.100 -0.061 0.000 1.241 392 Y CB 2.120 40.538 38.460 -0.071 0.000 1.105 392 Y HN 0.476 nan 8.280 nan 0.000 0.503 393 P HA 0.092 nan 4.420 nan 0.000 0.286 393 P C -0.501 176.777 177.300 -0.037 0.000 1.321 393 P CA -0.256 62.821 63.100 -0.040 0.000 0.790 393 P CB 0.574 32.230 31.700 -0.074 0.000 0.897 394 M N 4.399 124.005 119.600 0.009 0.000 3.254 394 M HA 0.078 4.558 4.480 0.001 0.000 0.257 394 M C 1.187 177.490 176.300 0.005 0.000 1.490 394 M CA 0.106 55.434 55.300 0.047 0.000 1.620 394 M CB -0.991 31.692 32.600 0.138 0.000 1.157 394 M HN 0.370 nan 8.290 nan 0.000 0.541 395 L N 1.025 122.210 121.223 -0.063 0.000 2.013 395 L HA -0.190 4.150 4.340 0.001 0.000 0.212 395 L C 2.393 179.204 176.870 -0.097 0.000 1.073 395 L CA 1.726 56.505 54.840 -0.102 0.000 0.753 395 L CB -1.008 40.953 42.059 -0.163 0.000 0.890 395 L HN 0.732 nan 8.230 nan 0.000 0.432 396 G N -0.248 108.482 108.800 -0.118 0.000 2.475 396 G HA2 -0.332 3.629 3.960 0.001 0.000 0.220 396 G HA3 -0.332 3.629 3.960 0.001 0.000 0.220 396 G C 1.760 176.624 174.900 -0.061 0.000 1.125 396 G CA 1.165 46.170 45.100 -0.159 0.000 0.755 396 G HN 0.532 nan 8.290 nan 0.000 0.565 397 S N -0.320 115.417 115.700 0.062 0.000 2.481 397 S HA 0.044 4.514 4.470 0.001 0.000 0.231 397 S C 2.118 176.777 174.600 0.098 0.000 0.996 397 S CA 1.170 59.453 58.200 0.138 0.000 0.942 397 S CB 0.079 63.398 63.200 0.199 0.000 0.768 397 S HN 0.108 nan 8.310 nan 0.000 0.520 398 V N 1.464 121.407 119.914 0.048 0.000 2.599 398 V HA 0.155 4.276 4.120 0.001 0.000 0.245 398 V C 2.336 178.477 176.094 0.078 0.000 1.046 398 V CA 1.001 63.336 62.300 0.058 0.000 1.065 398 V CB -0.598 31.227 31.823 0.002 0.000 0.703 398 V HN 0.455 nan 8.190 nan 0.000 0.464 399 L N -0.318 120.892 121.223 -0.021 0.000 2.376 399 L HA -0.005 4.335 4.340 0.001 0.000 0.219 399 L C 2.004 178.726 176.870 -0.248 0.000 1.133 399 L CA 1.247 56.013 54.840 -0.123 0.000 0.816 399 L CB -0.290 41.656 42.059 -0.188 0.000 0.933 399 L HN 0.237 nan 8.230 nan 0.000 0.449 400 R N -0.857 119.597 120.500 -0.077 0.000 2.613 400 R HA 0.095 4.435 4.340 0.001 0.000 0.361 400 R C -0.149 176.232 176.300 0.135 0.000 1.072 400 R CA -0.272 55.802 56.100 -0.044 0.000 1.089 400 R CB 0.275 30.544 30.300 -0.051 0.000 1.343 400 R HN 0.038 nan 8.270 nan 0.000 0.571 401 D N 2.707 123.257 120.400 0.251 0.000 2.382 401 D HA 0.003 4.643 4.640 0.001 0.000 0.259 401 D C -1.203 175.303 176.300 0.344 0.000 1.224 401 D CA -1.787 52.392 54.000 0.299 0.000 0.894 401 D CB 1.372 42.370 40.800 0.329 0.000 1.127 401 D HN 0.036 nan 8.370 nan 0.000 0.487 402 P HA -0.107 nan 4.420 nan 0.000 0.223 402 P C 0.839 178.205 177.300 0.109 0.000 1.144 402 P CA 0.579 63.778 63.100 0.164 0.000 0.783 402 P CB 0.381 32.151 31.700 0.117 0.000 0.771 403 S N -1.698 114.081 115.700 0.132 0.000 2.562 403 S HA 0.131 4.602 4.470 0.001 0.000 0.221 403 S C 0.946 175.335 174.600 -0.351 0.000 0.975 403 S CA 0.446 58.603 58.200 -0.071 0.000 0.918 403 S CB -0.503 62.663 63.200 -0.057 0.000 0.772 403 S HN 0.150 nan 8.310 nan 0.000 0.531 404 F N -0.529 119.289 119.950 -0.220 0.000 2.784 404 F HA 0.455 4.983 4.527 0.001 0.000 0.323 404 F C -0.328 174.870 175.800 -1.003 0.000 1.085 404 F CA -0.554 57.087 58.000 -0.598 0.000 1.196 404 F CB 0.660 39.230 39.000 -0.717 0.000 1.053 404 F HN -0.015 nan 8.300 nan 0.000 0.578 405 F N -0.288 119.681 119.950 0.032 0.000 2.562 405 F HA 0.273 4.801 4.527 0.001 0.000 0.319 405 F C 1.262 177.073 175.800 0.018 0.000 1.154 405 F CA -1.084 56.873 58.000 -0.073 0.000 0.931 405 F CB 1.341 40.131 39.000 -0.350 0.000 1.198 405 F HN -0.149 nan 8.300 nan 0.000 0.444 406 S N 1.769 117.613 115.700 0.241 0.000 2.414 406 S HA -0.208 4.263 4.470 0.001 0.000 0.225 406 S C 0.570 175.298 174.600 0.214 0.000 1.041 406 S CA 1.359 59.664 58.200 0.175 0.000 1.114 406 S CB -0.339 62.933 63.200 0.120 0.000 1.064 406 S HN 0.621 nan 8.310 nan 0.000 0.420 407 N N 2.487 121.395 118.700 0.347 0.000 3.044 407 N HA 0.310 5.050 4.740 0.001 0.000 0.254 407 N C -2.143 173.549 175.510 0.304 0.000 1.253 407 N CA -1.747 51.465 53.050 0.270 0.000 0.944 407 N CB 1.395 40.001 38.487 0.197 0.000 1.217 407 N HN 0.391 nan 8.380 nan 0.000 0.498 408 P HA -0.231 nan 4.420 nan 0.000 0.217 408 P C 1.209 178.553 177.300 0.073 0.000 1.148 408 P CA 1.458 64.569 63.100 0.018 0.000 0.828 408 P CB 0.466 32.196 31.700 0.050 0.000 0.783 409 Q N -0.144 119.738 119.800 0.137 0.000 2.297 409 Q HA -0.027 4.314 4.340 0.001 0.000 0.204 409 Q C 0.259 176.461 176.000 0.337 0.000 0.962 409 Q CA 1.083 56.986 55.803 0.167 0.000 0.879 409 Q CB -0.950 27.872 28.738 0.139 0.000 0.947 409 Q HN 0.272 nan 8.270 nan 0.000 0.462 410 D N 0.865 121.466 120.400 0.334 0.000 2.253 410 D HA 0.208 4.848 4.640 0.001 0.000 0.249 410 D C -0.957 175.577 176.300 0.390 0.000 1.049 410 D CA -0.606 53.607 54.000 0.355 0.000 0.929 410 D CB 0.790 41.724 40.800 0.224 0.000 1.176 410 D HN 0.089 nan 8.370 nan 0.000 0.437 411 F N 2.189 122.131 119.950 -0.014 0.000 2.404 411 F HA 0.226 4.753 4.527 0.000 0.000 0.359 411 F C -0.192 175.498 175.800 -0.183 0.000 1.134 411 F CA -0.388 57.435 58.000 -0.295 0.000 1.160 411 F CB 0.013 38.463 39.000 -0.917 0.000 1.186 411 F HN 0.166 nan 8.300 nan 0.000 0.526 412 N N 7.461 125.819 118.700 -0.570 0.000 2.571 412 N HA 0.272 5.012 4.740 0.001 0.000 0.286 412 N C -2.495 172.685 175.510 -0.551 0.000 1.138 412 N CA -1.710 50.983 53.050 -0.595 0.000 0.859 412 N CB 2.073 40.244 38.487 -0.527 0.000 1.414 412 N HN 0.188 nan 8.380 nan 0.000 0.529 413 P HA -0.158 nan 4.420 nan 0.000 0.222 413 P C 1.030 178.245 177.300 -0.141 0.000 1.142 413 P CA 0.944 63.862 63.100 -0.303 0.000 0.788 413 P CB 0.260 31.711 31.700 -0.415 0.000 0.767 414 Q N -1.580 118.092 119.800 -0.212 0.000 2.364 414 Q HA -0.166 4.174 4.340 0.001 0.000 0.209 414 Q C 1.691 177.583 176.000 -0.180 0.000 0.977 414 Q CA 1.290 56.995 55.803 -0.164 0.000 0.885 414 Q CB -0.980 27.647 28.738 -0.184 0.000 0.941 414 Q HN 0.575 nan 8.270 nan 0.000 0.464 415 H N -1.723 117.245 119.070 -0.170 0.000 2.489 415 H HA -0.092 4.464 4.556 0.001 0.000 0.293 415 H C 0.335 175.299 175.328 -0.606 0.000 1.066 415 H CA 0.767 56.633 56.048 -0.304 0.000 1.305 415 H CB 0.147 29.722 29.762 -0.312 0.000 1.386 415 H HN 0.138 nan 8.280 nan 0.000 0.551 416 F N -0.338 119.615 119.950 0.005 0.000 2.764 416 F HA 0.250 4.777 4.527 0.001 0.000 0.310 416 F C -0.564 175.048 175.800 -0.314 0.000 1.124 416 F CA -0.355 57.492 58.000 -0.253 0.000 1.252 416 F CB 0.775 39.638 39.000 -0.230 0.000 1.010 416 F HN -0.062 nan 8.300 nan 0.000 0.518 417 L N 0.496 121.676 121.223 -0.071 0.000 2.342 417 L HA 0.452 4.793 4.340 0.001 0.000 0.271 417 L C -0.106 176.721 176.870 -0.071 0.000 1.008 417 L CA -0.848 53.972 54.840 -0.034 0.000 0.818 417 L CB 1.172 43.248 42.059 0.029 0.000 1.296 417 L HN -0.063 nan 8.230 nan 0.000 0.427 418 N N 0.454 119.125 118.700 -0.048 0.000 2.445 418 N HA 0.071 4.811 4.740 0.001 0.000 0.264 418 N C 0.500 175.991 175.510 -0.032 0.000 1.227 418 N CA -0.229 52.789 53.050 -0.053 0.000 0.963 418 N CB 1.219 39.684 38.487 -0.038 0.000 1.188 418 N HN 0.587 nan 8.380 nan 0.000 0.491 419 E N 0.467 120.644 120.200 -0.038 0.000 2.510 419 E HA -0.095 4.255 4.350 0.001 0.000 0.202 419 E C 0.121 176.711 176.600 -0.017 0.000 1.072 419 E CA 1.396 57.779 56.400 -0.030 0.000 0.883 419 E CB -0.108 29.572 29.700 -0.034 0.000 0.818 419 E HN 0.486 nan 8.360 nan 0.000 0.548 420 K N -0.473 119.921 120.400 -0.010 0.000 2.506 420 K HA 0.290 4.610 4.320 0.001 0.000 0.204 420 K C 0.611 177.219 176.600 0.014 0.000 1.045 420 K CA 0.237 56.524 56.287 -0.001 0.000 1.074 420 K CB 1.124 33.622 32.500 -0.004 0.000 0.842 420 K HN 0.218 nan 8.250 nan 0.000 0.514 421 G N 1.738 110.553 108.800 0.025 0.000 2.159 421 G HA2 -0.298 3.663 3.960 0.001 0.000 0.256 421 G HA3 -0.298 3.663 3.960 0.001 0.000 0.256 421 G C -0.145 174.803 174.900 0.080 0.000 0.977 421 G CA 0.033 45.169 45.100 0.059 0.000 0.652 421 G HN 0.350 nan 8.290 nan 0.000 0.531 422 Q N -0.857 118.976 119.800 0.055 0.000 2.227 422 Q HA 0.613 4.953 4.340 0.001 0.000 0.245 422 Q C 0.072 176.126 176.000 0.090 0.000 0.926 422 Q CA -0.959 54.888 55.803 0.073 0.000 0.895 422 Q CB 1.416 30.179 28.738 0.041 0.000 1.230 422 Q HN 0.327 nan 8.270 nan 0.000 0.450 423 F N 1.871 121.810 119.950 -0.018 0.000 2.518 423 F HA 0.091 4.619 4.527 0.001 0.000 0.359 423 F C -0.034 175.745 175.800 -0.036 0.000 1.118 423 F CA 0.448 58.421 58.000 -0.045 0.000 1.287 423 F CB 0.476 39.416 39.000 -0.101 0.000 1.132 423 F HN 0.279 nan 8.300 nan 0.000 0.587 424 K N 6.693 126.507 120.400 -0.976 0.000 2.463 424 K HA 0.316 4.636 4.320 0.001 0.000 0.255 424 K C -0.919 175.170 176.600 -0.852 0.000 0.942 424 K CA -0.789 55.098 56.287 -0.667 0.000 0.814 424 K CB 1.123 33.415 32.500 -0.347 0.000 1.122 424 K HN 0.661 nan 8.250 nan 0.000 0.425 425 K N 1.058 121.180 120.400 -0.465 0.000 2.149 425 K HA 0.178 4.498 4.320 0.001 0.000 0.245 425 K C -0.359 176.239 176.600 -0.003 0.000 1.024 425 K CA -0.290 55.907 56.287 -0.151 0.000 0.899 425 K CB 1.177 33.706 32.500 0.048 0.000 1.038 425 K HN 0.452 nan 8.250 nan 0.000 0.496 426 S N 0.152 115.966 115.700 0.191 0.000 2.614 426 S HA 0.116 4.587 4.470 0.001 0.000 0.275 426 S C -0.386 174.368 174.600 0.257 0.000 1.161 426 S CA -0.758 57.559 58.200 0.195 0.000 0.969 426 S CB 1.129 64.457 63.200 0.214 0.000 1.059 426 S HN 0.531 nan 8.310 nan 0.000 0.482 427 D N 3.301 123.791 120.400 0.151 0.000 2.263 427 D HA 0.027 4.667 4.640 0.001 0.000 0.208 427 D C 1.664 177.995 176.300 0.052 0.000 0.971 427 D CA 1.294 55.368 54.000 0.123 0.000 0.867 427 D CB 0.022 40.887 40.800 0.108 0.000 0.929 427 D HN 0.616 nan 8.370 nan 0.000 0.492 428 A N -0.225 122.497 122.820 -0.163 0.000 2.251 428 A HA 0.043 4.363 4.320 0.001 0.000 0.209 428 A C 0.485 178.265 177.584 0.327 0.000 1.187 428 A CA -0.427 51.573 52.037 -0.061 0.000 0.823 428 A CB -0.553 18.217 19.000 -0.383 0.000 0.846 428 A HN 0.120 nan 8.150 nan 0.000 0.486 429 F N 1.564 121.700 119.950 0.310 0.000 2.462 429 F HA 0.406 4.934 4.527 0.001 0.000 0.354 429 F C 0.513 176.432 175.800 0.199 0.000 1.192 429 F CA -0.713 57.498 58.000 0.352 0.000 1.173 429 F CB 1.052 40.356 39.000 0.507 0.000 1.402 429 F HN 0.025 nan 8.300 nan 0.000 0.595 430 V N 5.487 125.222 119.914 -0.298 0.000 2.711 430 V HA 0.348 4.468 4.120 0.001 0.000 0.335 430 V C -1.966 173.892 176.094 -0.394 0.000 1.235 430 V CA -0.827 61.315 62.300 -0.262 0.000 1.250 430 V CB 0.130 31.891 31.823 -0.103 0.000 1.469 430 V HN 0.494 nan 8.190 nan 0.000 0.646 431 P HA -0.049 nan 4.420 nan 0.000 0.222 431 P C 0.890 177.805 177.300 -0.642 0.000 1.147 431 P CA 1.237 63.917 63.100 -0.700 0.000 0.790 431 P CB 0.049 31.187 31.700 -0.936 0.000 0.780 432 F N -0.411 119.386 119.950 -0.254 0.000 2.693 432 F HA 0.283 4.811 4.527 0.001 0.000 0.303 432 F C 1.502 177.220 175.800 -0.136 0.000 1.097 432 F CA 0.080 57.981 58.000 -0.165 0.000 1.330 432 F CB -0.552 38.380 39.000 -0.113 0.000 1.067 432 F HN -0.074 nan 8.300 nan 0.000 0.565 433 S N 0.462 116.138 115.700 -0.040 0.000 3.585 433 S HA -0.191 4.280 4.470 0.001 0.000 0.638 433 S C -0.395 174.208 174.600 0.005 0.000 2.340 433 S CA 0.531 58.704 58.200 -0.045 0.000 2.517 433 S CB -0.878 62.292 63.200 -0.050 0.000 0.329 433 S HN 0.463 nan 8.310 nan 0.000 1.795 434 I N -1.740 118.824 120.570 -0.011 0.000 3.279 434 I HA 0.822 4.993 4.170 0.001 0.000 0.315 434 I C 0.596 176.713 176.117 0.000 0.000 1.225 434 I CA -0.396 60.908 61.300 0.007 0.000 0.947 434 I CB 1.284 39.282 38.000 -0.004 0.000 1.293 434 I HN 2.070 nan 8.210 nan 0.000 0.468 435 G N 1.711 110.519 108.800 0.013 0.000 2.610 435 G HA2 -0.159 3.801 3.960 0.001 0.000 0.304 435 G HA3 -0.159 3.801 3.960 0.001 0.000 0.304 435 G C -0.096 174.824 174.900 0.034 0.000 1.309 435 G CA 0.040 45.151 45.100 0.018 0.000 0.906 435 G HN 0.881 nan 8.290 nan 0.000 0.521 436 K N -0.171 120.253 120.400 0.040 0.000 2.288 436 K HA 0.021 4.342 4.320 0.001 0.000 0.201 436 K C 1.718 178.349 176.600 0.053 0.000 1.048 436 K CA 0.876 57.190 56.287 0.046 0.000 0.956 436 K CB -0.010 32.516 32.500 0.044 0.000 0.746 436 K HN 0.214 nan 8.250 nan 0.000 0.461 437 R N 1.788 122.315 120.500 0.045 0.000 2.633 437 R HA 0.081 4.422 4.340 0.001 0.000 0.348 437 R C -0.038 176.281 176.300 0.031 0.000 1.100 437 R CA -0.226 55.901 56.100 0.044 0.000 1.068 437 R CB -0.464 29.848 30.300 0.020 0.000 1.351 437 R HN 0.363 nan 8.270 nan 0.000 0.575 438 N N -0.060 118.666 118.700 0.043 0.000 2.260 438 N HA -0.116 4.624 4.740 0.001 0.000 0.230 438 N C 0.019 175.543 175.510 0.023 0.000 1.323 438 N CA -0.139 52.930 53.050 0.032 0.000 0.897 438 N CB 0.450 38.964 38.487 0.045 0.000 1.146 438 N HN -0.061 nan 8.380 nan 0.000 0.460 439 C N 2.350 121.653 119.300 0.005 0.000 2.663 439 C HA 0.205 4.665 4.460 0.001 0.000 0.398 439 C C 1.401 176.351 174.990 -0.066 0.000 1.356 439 C CA -0.834 58.139 59.018 -0.074 0.000 1.629 439 C CB -2.491 25.280 27.740 0.051 0.000 2.402 439 C HN 0.636 nan 8.230 nan 0.000 0.598 440 F N 3.421 123.343 119.950 -0.047 0.000 2.773 440 F HA 0.354 4.881 4.527 0.001 0.000 0.304 440 F C 1.375 177.129 175.800 -0.077 0.000 1.129 440 F CA -0.175 57.790 58.000 -0.059 0.000 1.378 440 F CB -0.734 38.249 39.000 -0.028 0.000 1.095 440 F HN 0.514 nan 8.300 nan 0.000 0.565 441 G N 0.095 108.788 108.800 -0.179 0.000 3.088 441 G HA2 -0.045 3.916 3.960 0.001 0.000 0.217 441 G HA3 -0.045 3.916 3.960 0.001 0.000 0.217 441 G C 1.350 176.151 174.900 -0.165 0.000 1.159 441 G CA 0.243 45.267 45.100 -0.127 0.000 0.760 441 G HN 0.484 nan 8.290 nan 0.000 0.550 442 E N 0.678 120.689 120.200 -0.315 0.000 2.130 442 E HA -0.109 4.242 4.350 0.001 0.000 0.196 442 E C 2.465 178.773 176.600 -0.486 0.000 0.998 442 E CA 1.280 57.211 56.400 -0.783 0.000 0.806 442 E CB -0.377 28.707 29.700 -1.027 0.000 0.738 442 E HN 0.301 nan 8.360 nan 0.000 0.459 443 G N 1.342 109.991 108.800 -0.251 0.000 2.453 443 G HA2 -0.279 3.682 3.960 0.001 0.000 0.215 443 G HA3 -0.279 3.682 3.960 0.001 0.000 0.215 443 G C 1.487 176.275 174.900 -0.186 0.000 1.201 443 G CA 0.857 45.855 45.100 -0.171 0.000 0.784 443 G HN 0.328 nan 8.290 nan 0.000 0.545 444 L N 1.421 122.561 121.223 -0.138 0.000 2.083 444 L HA 0.123 4.463 4.340 0.001 0.000 0.209 444 L C 3.032 179.830 176.870 -0.120 0.000 1.083 444 L CA 2.095 56.857 54.840 -0.130 0.000 0.752 444 L CB -0.653 41.368 42.059 -0.062 0.000 0.899 444 L HN 0.253 nan 8.230 nan 0.000 0.433 445 A N -0.332 122.440 122.820 -0.081 0.000 1.877 445 A HA -0.206 4.115 4.320 0.001 0.000 0.216 445 A C 2.408 180.020 177.584 0.048 0.000 1.186 445 A CA 1.763 53.815 52.037 0.026 0.000 0.620 445 A CB -0.524 18.581 19.000 0.175 0.000 0.822 445 A HN 0.495 nan 8.150 nan 0.000 0.443 446 R N -1.322 119.180 120.500 0.002 0.000 2.096 446 R HA -0.064 4.277 4.340 0.001 0.000 0.235 446 R C 2.297 178.626 176.300 0.049 0.000 1.127 446 R CA 1.576 57.733 56.100 0.095 0.000 0.968 446 R CB -0.378 29.978 30.300 0.093 0.000 0.861 446 R HN 0.673 nan 8.270 nan 0.000 0.440 447 M N 0.798 120.232 119.600 -0.277 0.000 2.175 447 M HA -0.148 4.332 4.480 0.001 0.000 0.264 447 M C 1.616 177.758 176.300 -0.265 0.000 1.063 447 M CA 1.698 56.630 55.300 -0.613 0.000 1.119 447 M CB 0.157 32.218 32.600 -0.897 0.000 1.377 447 M HN 0.094 nan 8.290 nan 0.000 0.415 448 E N 0.255 120.324 120.200 -0.217 0.000 2.047 448 E HA -0.170 4.180 4.350 0.001 0.000 0.191 448 E C 2.020 178.555 176.600 -0.109 0.000 0.987 448 E CA 1.384 57.617 56.400 -0.279 0.000 0.799 448 E CB -0.177 29.487 29.700 -0.060 0.000 0.752 448 E HN 0.531 nan 8.360 nan 0.000 0.449 449 L N 0.124 121.375 121.223 0.046 0.000 2.042 449 L HA -0.196 4.145 4.340 0.001 0.000 0.210 449 L C 2.464 179.469 176.870 0.226 0.000 1.076 449 L CA 1.158 56.054 54.840 0.094 0.000 0.749 449 L CB -0.421 41.750 42.059 0.187 0.000 0.893 449 L HN 0.154 nan 8.230 nan 0.000 0.432 450 F N 0.395 120.436 119.950 0.152 0.000 2.146 450 F HA -0.167 4.360 4.527 0.000 0.000 0.298 450 F C 2.194 178.093 175.800 0.165 0.000 1.096 450 F CA 1.410 59.537 58.000 0.212 0.000 1.275 450 F CB 0.009 39.182 39.000 0.288 0.000 1.008 450 F HN -0.139 nan 8.300 nan 0.000 0.480 451 L N -1.258 120.021 121.223 0.092 0.000 2.109 451 L HA -0.154 4.186 4.340 0.001 0.000 0.207 451 L C 2.319 179.154 176.870 -0.059 0.000 1.086 451 L CA 0.709 55.514 54.840 -0.057 0.000 0.760 451 L CB -0.744 41.232 42.059 -0.137 0.000 0.910 451 L HN 0.102 nan 8.230 nan 0.000 0.437 452 F N -0.463 119.490 119.950 0.005 0.000 2.128 452 F HA -0.118 4.409 4.527 0.001 0.000 0.295 452 F C 2.330 178.185 175.800 0.093 0.000 1.100 452 F CA 1.005 59.007 58.000 0.002 0.000 1.260 452 F CB -0.996 37.949 39.000 -0.093 0.000 1.009 452 F HN -0.111 nan 8.300 nan 0.000 0.476 453 F N 0.682 120.735 119.950 0.173 0.000 2.046 453 F HA -0.300 4.227 4.527 0.001 0.000 0.297 453 F C 2.794 178.638 175.800 0.074 0.000 1.123 453 F CA 1.766 59.810 58.000 0.074 0.000 1.199 453 F CB -0.720 38.241 39.000 -0.066 0.000 0.972 453 F HN 0.022 nan 8.300 nan 0.000 0.474 454 T N -3.281 111.323 114.554 0.084 0.000 2.746 454 T HA -0.188 4.162 4.350 0.001 0.000 0.267 454 T C 1.678 176.415 174.700 0.062 0.000 1.039 454 T CA 1.837 63.898 62.100 -0.066 0.000 1.142 454 T CB -1.087 67.512 68.868 -0.448 0.000 0.866 454 T HN 0.156 nan 8.240 nan 0.000 0.444 455 T N 1.452 116.064 114.554 0.097 0.000 2.867 455 T HA 0.020 4.370 4.350 0.001 0.000 0.268 455 T C 2.074 176.892 174.700 0.196 0.000 1.057 455 T CA 0.994 63.168 62.100 0.124 0.000 1.136 455 T CB -0.425 68.521 68.868 0.131 0.000 0.874 455 T HN 0.271 nan 8.240 nan 0.000 0.466 456 V N 1.380 121.497 119.914 0.338 0.000 2.346 456 V HA -0.044 4.077 4.120 0.001 0.000 0.244 456 V C 2.375 178.740 176.094 0.451 0.000 1.037 456 V CA 1.069 63.649 62.300 0.466 0.000 1.029 456 V CB -0.404 31.821 31.823 0.670 0.000 0.663 456 V HN 0.405 nan 8.190 nan 0.000 0.454 457 M N -0.130 119.721 119.600 0.418 0.000 2.549 457 M HA -0.125 4.355 4.480 0.001 0.000 0.260 457 M C 2.011 178.505 176.300 0.323 0.000 1.076 457 M CA 1.234 56.745 55.300 0.351 0.000 1.090 457 M CB -1.276 31.438 32.600 0.189 0.000 1.418 457 M HN 0.516 nan 8.290 nan 0.000 0.486 458 Q N 0.198 120.120 119.800 0.203 0.000 2.163 458 Q HA -0.063 4.277 4.340 0.001 0.000 0.198 458 Q C 1.293 177.307 176.000 0.023 0.000 0.954 458 Q CA 0.875 56.751 55.803 0.122 0.000 0.851 458 Q CB 0.308 29.082 28.738 0.061 0.000 0.928 458 Q HN 0.491 nan 8.270 nan 0.000 0.459 459 N N -0.999 117.652 118.700 -0.080 0.000 2.325 459 N HA 0.106 4.846 4.740 0.001 0.000 0.182 459 N C -0.785 174.352 175.510 -0.623 0.000 1.088 459 N CA 0.358 53.150 53.050 -0.430 0.000 0.879 459 N CB 0.694 38.755 38.487 -0.711 0.000 0.983 459 N HN 0.040 nan 8.380 nan 0.000 0.471 460 F N 0.187 120.250 119.950 0.187 0.000 2.599 460 F HA 0.428 4.956 4.527 0.001 0.000 0.311 460 F C 0.317 176.237 175.800 0.200 0.000 1.076 460 F CA -1.084 57.029 58.000 0.190 0.000 0.937 460 F CB 1.643 40.815 39.000 0.287 0.000 1.282 460 F HN -0.370 nan 8.300 nan 0.000 0.460 461 R N 1.816 122.516 120.500 0.334 0.000 2.540 461 R HA 0.718 5.059 4.340 0.001 0.000 0.287 461 R C -1.597 174.778 176.300 0.124 0.000 0.980 461 R CA -0.578 55.647 56.100 0.209 0.000 0.966 461 R CB 0.956 31.308 30.300 0.086 0.000 1.106 461 R HN 0.760 nan 8.270 nan 0.000 0.480 462 L N 4.190 125.452 121.223 0.066 0.000 2.259 462 L HA 0.366 4.706 4.340 0.001 0.000 0.288 462 L C -0.319 176.483 176.870 -0.113 0.000 1.051 462 L CA -0.671 54.094 54.840 -0.125 0.000 0.824 462 L CB 1.044 43.034 42.059 -0.115 0.000 1.206 462 L HN 0.432 nan 8.230 nan 0.000 0.429 463 K N 2.734 123.037 120.400 -0.162 0.000 2.316 463 K HA 0.299 4.619 4.320 0.001 0.000 0.267 463 K C -0.167 176.358 176.600 -0.125 0.000 1.025 463 K CA -0.192 56.033 56.287 -0.104 0.000 0.896 463 K CB 1.473 33.934 32.500 -0.065 0.000 1.124 463 K HN 0.451 nan 8.250 nan 0.000 0.451 464 S N 2.219 117.860 115.700 -0.099 0.000 2.593 464 S HA 0.064 4.534 4.470 0.001 0.000 0.269 464 S C 0.955 175.525 174.600 -0.049 0.000 1.334 464 S CA 0.176 58.323 58.200 -0.087 0.000 1.015 464 S CB 0.471 63.619 63.200 -0.086 0.000 0.912 464 S HN 0.729 nan 8.310 nan 0.000 0.541 465 S N 1.889 117.574 115.700 -0.024 0.000 2.527 465 S HA 0.105 4.575 4.470 0.001 0.000 0.222 465 S C 0.534 175.129 174.600 -0.008 0.000 0.985 465 S CA -0.071 58.126 58.200 -0.006 0.000 0.921 465 S CB -0.439 62.772 63.200 0.018 0.000 0.772 465 S HN 0.850 nan 8.310 nan 0.000 0.529 466 Q N 0.146 119.935 119.800 -0.017 0.000 2.587 466 Q HA 0.666 5.006 4.340 0.001 0.000 0.293 466 Q C -0.729 175.254 176.000 -0.028 0.000 1.083 466 Q CA -0.971 54.822 55.803 -0.017 0.000 0.792 466 Q CB 1.188 29.919 28.738 -0.011 0.000 1.484 466 Q HN 0.022 nan 8.270 nan 0.000 0.446 467 S N 0.054 115.739 115.700 -0.024 0.000 2.579 467 S HA 0.146 4.617 4.470 0.001 0.000 0.275 467 S C -1.768 172.809 174.600 -0.040 0.000 1.345 467 S CA -0.997 57.186 58.200 -0.029 0.000 1.031 467 S CB 0.376 63.563 63.200 -0.022 0.000 0.892 467 S HN 0.524 nan 8.310 nan 0.000 0.529 468 P HA -0.126 nan 4.420 nan 0.000 0.215 468 P C 1.167 178.427 177.300 -0.065 0.000 1.157 468 P CA 1.498 64.560 63.100 -0.063 0.000 0.868 468 P CB 0.010 31.672 31.700 -0.064 0.000 0.788 469 K N -0.508 119.860 120.400 -0.052 0.000 2.209 469 K HA -0.121 4.199 4.320 0.001 0.000 0.204 469 K C 0.859 177.440 176.600 -0.032 0.000 1.048 469 K CA 1.658 57.918 56.287 -0.045 0.000 0.940 469 K CB -0.635 31.846 32.500 -0.033 0.000 0.729 469 K HN 0.057 nan 8.250 nan 0.000 0.451 470 D N 0.834 121.217 120.400 -0.028 0.000 2.328 470 D HA 0.103 4.744 4.640 0.001 0.000 0.226 470 D C 0.116 176.404 176.300 -0.020 0.000 1.066 470 D CA 0.245 54.234 54.000 -0.018 0.000 0.861 470 D CB 0.188 40.980 40.800 -0.014 0.000 0.912 470 D HN 0.300 nan 8.370 nan 0.000 0.521 471 I N 1.653 122.203 120.570 -0.034 0.000 2.312 471 I HA 0.034 4.204 4.170 0.001 0.000 0.291 471 I C 0.244 176.351 176.117 -0.018 0.000 1.031 471 I CA -0.469 60.807 61.300 -0.041 0.000 1.293 471 I CB 0.943 38.897 38.000 -0.078 0.000 1.403 471 I HN -0.318 nan 8.210 nan 0.000 0.484 472 D N 6.282 126.684 120.400 0.003 0.000 2.280 472 D HA 0.157 4.798 4.640 0.001 0.000 0.243 472 D C 0.701 177.040 176.300 0.064 0.000 1.129 472 D CA -0.353 53.669 54.000 0.036 0.000 0.848 472 D CB 1.826 42.646 40.800 0.033 0.000 1.107 472 D HN 0.342 nan 8.370 nan 0.000 0.471 473 V N 1.536 121.524 119.914 0.124 0.000 3.647 473 V HA 0.164 4.285 4.120 0.001 0.000 0.279 473 V C 0.844 177.151 176.094 0.354 0.000 1.314 473 V CA -0.013 62.433 62.300 0.243 0.000 1.125 473 V CB -0.952 31.012 31.823 0.234 0.000 0.907 473 V HN 0.468 nan 8.190 nan 0.000 0.434 474 S N 1.167 116.998 115.700 0.218 0.000 2.573 474 S HA 0.387 4.857 4.470 0.001 0.000 0.277 474 S C -2.421 172.247 174.600 0.113 0.000 1.346 474 S CA -0.723 57.580 58.200 0.172 0.000 1.034 474 S CB 0.151 63.411 63.200 0.100 0.000 0.879 474 S HN 0.362 nan 8.310 nan 0.000 0.528 475 P HA 0.212 nan 4.420 nan 0.000 0.271 475 P C 0.449 177.707 177.300 -0.071 0.000 1.216 475 P CA -0.515 62.588 63.100 0.006 0.000 0.776 475 P CB 0.613 32.324 31.700 0.017 0.000 0.881 476 K N 2.674 122.974 120.400 -0.168 0.000 2.005 476 K HA -0.048 4.272 4.320 0.001 0.000 0.206 476 K C 0.213 176.544 176.600 -0.448 0.000 1.044 476 K CA 1.095 57.172 56.287 -0.349 0.000 0.942 476 K CB 0.124 32.348 32.500 -0.461 0.000 0.727 476 K HN 0.567 nan 8.250 nan 0.000 0.439 477 H N -0.993 118.078 119.070 0.001 0.000 2.821 477 H HA 0.354 4.910 4.556 0.001 0.000 0.373 477 H C -1.302 174.034 175.328 0.014 0.000 1.165 477 H CA -0.834 55.222 56.048 0.013 0.000 1.154 477 H CB 2.203 31.977 29.762 0.020 0.000 1.765 477 H HN -0.146 nan 8.280 nan 0.000 0.549 478 V N 2.408 122.413 119.914 0.152 0.000 2.383 478 V HA 0.328 4.448 4.120 0.001 0.000 0.261 478 V C 0.716 176.864 176.094 0.090 0.000 0.987 478 V CA -0.215 62.134 62.300 0.081 0.000 0.853 478 V CB 0.832 32.679 31.823 0.039 0.000 1.095 478 V HN 0.989 nan 8.190 nan 0.000 0.461 479 G N 0.827 109.690 108.800 0.105 0.000 3.374 479 G HA2 0.187 4.147 3.960 0.001 0.000 0.200 479 G HA3 0.187 4.147 3.960 0.001 0.000 0.200 479 G C 0.684 175.676 174.900 0.154 0.000 1.801 479 G CA 0.145 45.313 45.100 0.115 0.000 0.842 479 G HN 0.374 nan 8.290 nan 0.000 0.688 480 F N 2.010 122.015 119.950 0.091 0.000 2.146 480 F HA 0.435 4.962 4.527 0.000 0.000 0.298 480 F C 1.153 177.038 175.800 0.142 0.000 1.096 480 F CA 0.809 58.890 58.000 0.135 0.000 1.275 480 F CB -0.156 38.983 39.000 0.232 0.000 1.008 480 F HN 0.346 nan 8.300 nan 0.000 0.480 481 A N -0.577 122.318 122.820 0.126 0.000 2.384 481 A HA 0.599 4.919 4.320 0.001 0.000 0.312 481 A C -0.504 177.098 177.584 0.029 0.000 1.113 481 A CA -0.429 51.606 52.037 -0.004 0.000 0.779 481 A CB 0.608 19.687 19.000 0.132 0.000 1.307 481 A HN 0.063 nan 8.150 nan 0.000 0.436 482 T N 2.844 117.385 114.554 -0.021 0.000 2.728 482 T HA 0.420 4.770 4.350 0.001 0.000 0.296 482 T C -0.075 174.638 174.700 0.021 0.000 0.940 482 T CA 0.048 62.155 62.100 0.013 0.000 1.013 482 T CB -0.191 68.687 68.868 0.017 0.000 0.912 482 T HN 0.355 nan 8.240 nan 0.000 0.484 483 I N 7.117 127.698 120.570 0.018 0.000 2.321 483 I HA 0.324 4.494 4.170 0.001 0.000 0.291 483 I C -1.985 174.028 176.117 -0.173 0.000 0.998 483 I CA -3.530 57.750 61.300 -0.034 0.000 1.227 483 I CB 0.917 38.962 38.000 0.075 0.000 1.368 483 I HN 0.311 nan 8.210 nan 0.000 0.466 484 P HA 0.251 nan 4.420 nan 0.000 0.277 484 P C -0.352 176.806 177.300 -0.237 0.000 1.240 484 P CA -0.598 62.176 63.100 -0.542 0.000 0.798 484 P CB 0.885 32.069 31.700 -0.860 0.000 0.979 485 R N 1.702 122.106 120.500 -0.161 0.000 2.679 485 R HA 0.097 4.437 4.340 0.001 0.000 0.268 485 R C 0.570 176.884 176.300 0.023 0.000 1.044 485 R CA -0.046 56.015 56.100 -0.065 0.000 1.105 485 R CB -0.277 30.008 30.300 -0.025 0.000 0.989 485 R HN 0.517 nan 8.270 nan 0.000 0.447 486 N N 1.604 120.295 118.700 -0.016 0.000 2.416 486 N HA 0.150 4.891 4.740 0.001 0.000 0.246 486 N C -0.904 174.646 175.510 0.068 0.000 1.260 486 N CA 0.263 53.282 53.050 -0.052 0.000 0.897 486 N CB 0.245 38.701 38.487 -0.052 0.000 1.110 486 N HN 0.495 nan 8.380 nan 0.000 0.439 487 Y N -3.537 116.754 120.300 -0.015 0.000 2.741 487 Y HA 0.606 5.156 4.550 0.001 0.000 0.339 487 Y C -1.259 174.642 175.900 0.001 0.000 1.226 487 Y CA -1.443 56.652 58.100 -0.009 0.000 1.072 487 Y CB 0.378 38.834 38.460 -0.007 0.000 1.331 487 Y HN 0.596 nan 8.280 nan 0.000 0.453 488 T N 0.895 115.629 114.554 0.300 0.000 2.908 488 T HA 0.839 5.189 4.350 0.001 0.000 0.290 488 T C -0.554 174.280 174.700 0.223 0.000 1.034 488 T CA -0.600 61.613 62.100 0.189 0.000 1.010 488 T CB 1.921 70.835 68.868 0.078 0.000 1.068 488 T HN 1.348 nan 8.240 nan 0.000 0.481 489 M N -0.138 119.544 119.600 0.137 0.000 2.682 489 M HA 0.703 5.183 4.480 0.001 0.000 0.272 489 M C -1.468 174.786 176.300 -0.076 0.000 1.232 489 M CA -0.919 54.371 55.300 -0.016 0.000 0.849 489 M CB 2.222 34.762 32.600 -0.100 0.000 1.695 489 M HN 0.741 nan 8.290 nan 0.000 0.481 490 S N 0.632 116.217 115.700 -0.191 0.000 2.513 490 S HA 0.807 5.277 4.470 0.001 0.000 0.299 490 S C -1.342 173.071 174.600 -0.311 0.000 1.087 490 S CA -0.623 57.510 58.200 -0.113 0.000 1.012 490 S CB 1.045 64.220 63.200 -0.041 0.000 1.044 490 S HN 0.539 nan 8.310 nan 0.000 0.485 491 F N 2.402 122.216 119.950 -0.227 0.000 2.313 491 F HA 0.439 4.966 4.527 0.001 0.000 0.369 491 F C -0.101 175.589 175.800 -0.184 0.000 1.109 491 F CA -0.926 56.846 58.000 -0.380 0.000 1.132 491 F CB 0.737 39.126 39.000 -1.019 0.000 1.291 491 F HN 0.387 nan 8.300 nan 0.000 0.496 492 L N 5.519 126.834 121.223 0.152 0.000 2.265 492 L HA 0.411 4.752 4.340 0.001 0.000 0.288 492 L C -2.286 174.813 176.870 0.381 0.000 1.058 492 L CA -2.159 52.811 54.840 0.217 0.000 0.809 492 L CB 0.771 42.891 42.059 0.102 0.000 1.179 492 L HN 0.255 nan 8.230 nan 0.000 0.429 493 P HA -0.028 nan 4.420 nan 0.000 0.261 493 P C 0.290 177.680 177.300 0.151 0.000 1.173 493 P CA -0.051 63.210 63.100 0.268 0.000 0.760 493 P CB 0.438 32.258 31.700 0.201 0.000 0.783 494 R N 2.145 122.679 120.500 0.055 0.000 2.152 494 R HA -0.113 4.227 4.340 0.001 0.000 0.232 494 R C 0.720 177.069 176.300 0.081 0.000 1.117 494 R CA 0.984 57.084 56.100 0.000 0.000 0.981 494 R CB -1.245 29.002 30.300 -0.087 0.000 0.870 494 R HN 0.733 nan 8.270 nan 0.000 0.451 495 H N 0.000 119.049 119.070 -0.035 0.000 2.539 495 H HA 0.000 4.556 4.556 0.001 0.000 0.296 495 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 495 H CB 0.000 29.758 29.762 -0.008 0.000 1.292 495 H HN 0.000 nan 8.280 nan 0.000 0.496