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 1htz_1_B DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVKY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GASXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.253 175.328 -0.125 0.000 0.993 26 H CA 0.000 56.002 56.048 -0.077 0.000 1.023 26 H CB 0.000 29.707 29.762 -0.091 0.000 1.292 27 P HA -0.201 nan 4.420 nan 0.000 0.217 27 P C 1.002 178.220 177.300 -0.138 0.000 1.151 27 P CA 1.233 64.173 63.100 -0.266 0.000 0.849 27 P CB 0.443 31.938 31.700 -0.342 0.000 0.787 28 E N -0.786 119.407 120.200 -0.011 0.000 2.268 28 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 28 E C 1.915 178.482 176.600 -0.055 0.000 0.995 28 E CA 1.067 57.439 56.400 -0.045 0.000 0.836 28 E CB -0.826 28.742 29.700 -0.219 0.000 0.763 28 E HN 0.336 nan 8.360 nan 0.000 0.491 29 T N 1.186 115.717 114.554 -0.039 0.000 2.894 29 T HA 0.051 4.401 4.350 -0.000 0.000 0.258 29 T C 2.110 176.663 174.700 -0.245 0.000 1.043 29 T CA 0.207 62.239 62.100 -0.113 0.000 1.141 29 T CB -0.046 68.779 68.868 -0.071 0.000 0.873 29 T HN 0.080 nan 8.240 nan 0.000 0.449 30 L N 0.994 122.090 121.223 -0.212 0.000 2.042 30 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 30 L C 2.629 179.308 176.870 -0.319 0.000 1.076 30 L CA 1.053 55.720 54.840 -0.289 0.000 0.749 30 L CB -0.650 41.302 42.059 -0.178 0.000 0.893 30 L HN 0.152 nan 8.230 nan 0.000 0.432 31 V N -0.037 119.753 119.914 -0.207 0.000 2.332 31 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 31 V C 2.532 178.518 176.094 -0.180 0.000 1.055 31 V CA 1.943 64.141 62.300 -0.171 0.000 1.038 31 V CB -0.505 31.255 31.823 -0.104 0.000 0.651 31 V HN 0.383 nan 8.190 nan 0.000 0.450 32 K N 0.364 120.659 120.400 -0.174 0.000 2.097 32 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 32 K C 1.820 178.294 176.600 -0.209 0.000 1.050 32 K CA 1.511 57.704 56.287 -0.157 0.000 0.938 32 K CB -0.680 31.744 32.500 -0.127 0.000 0.718 32 K HN 0.296 nan 8.250 nan 0.000 0.442 33 V N 1.266 120.985 119.914 -0.324 0.000 2.261 33 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 33 V C 2.100 178.000 176.094 -0.322 0.000 1.047 33 V CA 2.121 64.203 62.300 -0.363 0.000 1.015 33 V CB -0.421 31.071 31.823 -0.551 0.000 0.642 33 V HN 0.347 nan 8.190 nan 0.000 0.446 34 K N -0.058 120.085 120.400 -0.428 0.000 2.152 34 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 34 K C 1.905 178.428 176.600 -0.129 0.000 1.048 34 K CA 1.872 57.982 56.287 -0.294 0.000 0.933 34 K CB -0.315 32.014 32.500 -0.286 0.000 0.721 34 K HN 0.512 nan 8.250 nan 0.000 0.447 35 D N 0.526 120.851 120.400 -0.125 0.000 2.178 35 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 35 D C 1.731 178.002 176.300 -0.049 0.000 0.974 35 D CA 1.021 54.979 54.000 -0.071 0.000 0.841 35 D CB 0.119 40.878 40.800 -0.069 0.000 0.953 35 D HN 0.193 nan 8.370 nan 0.000 0.478 36 A N 0.434 123.217 122.820 -0.062 0.000 1.898 36 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 36 A C 2.075 179.664 177.584 0.008 0.000 1.181 36 A CA 1.317 53.337 52.037 -0.029 0.000 0.620 36 A CB -0.552 18.425 19.000 -0.038 0.000 0.819 36 A HN 0.284 nan 8.150 nan 0.000 0.442 37 E N 0.080 120.293 120.200 0.020 0.000 2.085 37 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 37 E C 1.415 178.045 176.600 0.050 0.000 0.994 37 E CA 1.342 57.783 56.400 0.069 0.000 0.801 37 E CB -0.255 29.514 29.700 0.115 0.000 0.743 37 E HN 0.580 nan 8.360 nan 0.000 0.453 38 D N 0.621 121.037 120.400 0.026 0.000 2.097 38 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 38 D C 2.070 178.381 176.300 0.018 0.000 0.984 38 D CA 0.879 54.892 54.000 0.021 0.000 0.826 38 D CB -0.288 40.516 40.800 0.008 0.000 0.973 38 D HN 0.091 nan 8.370 nan 0.000 0.460 39 Q N -0.150 119.657 119.800 0.010 0.000 2.124 39 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 39 Q C 2.179 178.189 176.000 0.018 0.000 0.977 39 Q CA 0.633 56.441 55.803 0.009 0.000 0.850 39 Q CB -0.215 28.523 28.738 0.001 0.000 0.901 39 Q HN 0.266 nan 8.270 nan 0.000 0.429 40 L N -0.973 120.267 121.223 0.027 0.000 2.249 40 L HA 0.156 4.496 4.340 -0.000 0.000 0.207 40 L C 1.093 177.988 176.870 0.043 0.000 1.090 40 L CA 1.386 56.248 54.840 0.037 0.000 0.802 40 L CB -0.755 41.335 42.059 0.051 0.000 0.947 40 L HN 0.393 nan 8.230 nan 0.000 0.453 41 G N -0.274 108.554 108.800 0.046 0.000 2.289 41 G HA2 0.067 4.027 3.960 -0.000 0.000 0.280 41 G HA3 0.067 4.027 3.960 -0.000 0.000 0.280 41 G C 0.181 175.117 174.900 0.060 0.000 1.089 41 G CA 0.470 45.598 45.100 0.046 0.000 0.939 41 G HN 0.745 nan 8.290 nan 0.000 0.499 42 A N -0.714 122.154 122.820 0.081 0.000 2.599 42 A HA 0.894 5.214 4.320 -0.000 0.000 0.290 42 A C -0.071 177.603 177.584 0.150 0.000 1.101 42 A CA -0.724 51.377 52.037 0.107 0.000 0.674 42 A CB 1.057 20.126 19.000 0.115 0.000 1.277 42 A HN 0.551 nan 8.150 nan 0.000 0.419 43 R N -0.218 120.397 120.500 0.192 0.000 2.457 43 R HA 0.615 4.955 4.340 -0.000 0.000 0.284 43 R C -1.249 175.293 176.300 0.403 0.000 1.024 43 R CA -0.432 55.831 56.100 0.272 0.000 1.025 43 R CB 1.560 31.985 30.300 0.208 0.000 1.063 43 R HN 0.421 nan 8.270 nan 0.000 0.493 44 V N 1.557 121.723 119.914 0.419 0.000 2.531 44 V HA 0.423 4.543 4.120 -0.000 0.000 0.301 44 V C 0.247 176.541 176.094 0.334 0.000 1.034 44 V CA -0.846 61.646 62.300 0.319 0.000 0.865 44 V CB 1.960 33.918 31.823 0.225 0.000 0.995 44 V HN 0.957 nan 8.190 nan 0.000 0.424 45 G N 2.869 111.598 108.800 -0.119 0.000 2.348 45 G HA2 0.602 4.562 3.960 -0.000 0.000 0.312 45 G HA3 0.602 4.562 3.960 -0.000 0.000 0.312 45 G C -1.660 173.291 174.900 0.085 0.000 1.126 45 G CA -0.318 44.716 45.100 -0.109 0.000 0.865 45 G HN 0.648 nan 8.290 nan 0.000 0.474 46 Y N 1.286 121.633 120.300 0.078 0.000 2.513 46 Y HA 0.696 5.247 4.550 0.000 0.000 0.340 46 Y C -1.181 174.764 175.900 0.075 0.000 1.055 46 Y CA -1.179 56.955 58.100 0.058 0.000 1.020 46 Y CB 2.074 40.592 38.460 0.097 0.000 1.301 46 Y HN 0.628 nan 8.280 nan 0.000 0.453 47 I N 4.356 124.553 120.570 -0.622 0.000 2.753 47 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 47 I C -1.973 173.848 176.117 -0.494 0.000 1.425 47 I CA -0.333 60.750 61.300 -0.362 0.000 1.039 47 I CB 2.040 39.969 38.000 -0.118 0.000 1.349 47 I HN 0.762 nan 8.210 nan 0.000 0.430 48 E N 6.670 126.710 120.200 -0.267 0.000 2.176 48 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 48 E C -1.585 174.957 176.600 -0.097 0.000 0.893 48 E CA -0.793 55.500 56.400 -0.179 0.000 0.761 48 E CB 2.841 32.485 29.700 -0.093 0.000 1.133 48 E HN 0.240 nan 8.360 nan 0.000 0.409 49 L N 2.299 123.477 121.223 -0.076 0.000 2.362 49 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 49 L C -0.686 176.161 176.870 -0.038 0.000 1.002 49 L CA -0.611 54.201 54.840 -0.047 0.000 0.818 49 L CB 1.897 43.938 42.059 -0.030 0.000 1.298 49 L HN 0.464 nan 8.230 nan 0.000 0.420 50 D N 1.545 121.923 120.400 -0.037 0.000 2.371 50 D HA 0.085 4.725 4.640 -0.000 0.000 0.256 50 D C 1.057 177.354 176.300 -0.005 0.000 1.193 50 D CA -0.115 53.868 54.000 -0.028 0.000 0.881 50 D CB 0.889 41.671 40.800 -0.031 0.000 1.143 50 D HN 0.449 nan 8.370 nan 0.000 0.473 51 L N 4.822 126.054 121.223 0.014 0.000 2.042 51 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 51 L C 1.401 178.272 176.870 0.002 0.000 1.076 51 L CA 1.764 56.614 54.840 0.016 0.000 0.749 51 L CB -0.549 41.527 42.059 0.028 0.000 0.893 51 L HN 0.519 nan 8.230 nan 0.000 0.432 52 N N -1.101 117.598 118.700 -0.002 0.000 2.220 52 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 52 N C 1.913 177.417 175.510 -0.010 0.000 1.023 52 N CA 1.534 54.578 53.050 -0.009 0.000 0.856 52 N CB -0.314 38.167 38.487 -0.010 0.000 0.997 52 N HN 0.528 nan 8.380 nan 0.000 0.429 53 S N -0.691 115.003 115.700 -0.010 0.000 2.425 53 S HA 0.183 4.652 4.470 -0.000 0.000 0.225 53 S C 1.621 176.214 174.600 -0.012 0.000 1.024 53 S CA 1.109 59.302 58.200 -0.011 0.000 0.951 53 S CB 0.078 63.271 63.200 -0.013 0.000 0.796 53 S HN 0.441 nan 8.310 nan 0.000 0.498 54 G N 1.503 110.295 108.800 -0.012 0.000 2.175 54 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 54 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 54 G C 0.026 174.917 174.900 -0.015 0.000 0.982 54 G CA 0.264 45.357 45.100 -0.013 0.000 0.641 54 G HN 0.805 nan 8.290 nan 0.000 0.527 55 K N 0.927 121.317 120.400 -0.017 0.000 2.485 55 K HA 0.336 4.656 4.320 -0.000 0.000 0.277 55 K C 0.576 177.163 176.600 -0.021 0.000 0.990 55 K CA -0.335 55.942 56.287 -0.017 0.000 0.994 55 K CB 0.058 32.547 32.500 -0.018 0.000 0.906 55 K HN 0.297 nan 8.250 nan 0.000 0.488 56 I N 6.444 127.005 120.570 -0.015 0.000 2.396 56 I HA -0.041 4.129 4.170 -0.000 0.000 0.289 56 I C 1.060 177.169 176.117 -0.014 0.000 1.056 56 I CA -0.156 61.136 61.300 -0.013 0.000 1.365 56 I CB 0.733 38.733 38.000 0.000 0.000 1.407 56 I HN 0.659 nan 8.210 nan 0.000 0.509 57 L N 4.464 125.672 121.223 -0.024 0.000 2.408 57 L HA 0.256 4.596 4.340 -0.000 0.000 0.215 57 L C 0.423 177.300 176.870 0.011 0.000 1.081 57 L CA 0.502 55.326 54.840 -0.027 0.000 0.840 57 L CB 0.051 42.066 42.059 -0.073 0.000 1.002 57 L HN 0.592 nan 8.230 nan 0.000 0.468 58 E N -0.385 119.841 120.200 0.043 0.000 2.388 58 E HA 0.455 4.805 4.350 -0.000 0.000 0.281 58 E C -1.403 175.292 176.600 0.158 0.000 1.046 58 E CA -0.433 56.037 56.400 0.117 0.000 0.825 58 E CB 1.825 31.642 29.700 0.195 0.000 1.243 58 E HN 0.030 nan 8.360 nan 0.000 0.438 59 S N 1.441 117.273 115.700 0.221 0.000 2.567 59 S HA 0.808 5.278 4.470 -0.000 0.000 0.270 59 S C -1.660 173.163 174.600 0.370 0.000 1.152 59 S CA -0.901 57.454 58.200 0.259 0.000 0.835 59 S CB 1.023 64.305 63.200 0.138 0.000 1.115 59 S HN 0.577 nan 8.310 nan 0.000 0.459 60 F N 1.783 121.839 119.950 0.176 0.000 2.651 60 F HA 0.564 5.091 4.527 0.000 0.000 0.329 60 F C 0.133 176.031 175.800 0.165 0.000 1.186 60 F CA -0.442 57.645 58.000 0.146 0.000 1.046 60 F CB 1.451 40.532 39.000 0.136 0.000 1.296 60 F HN 0.919 nan 8.300 nan 0.000 0.497 61 R N 3.812 124.112 120.500 -0.333 0.000 3.416 61 R HA -0.157 4.183 4.340 -0.000 0.000 0.263 61 R C -2.111 174.235 176.300 0.076 0.000 1.053 61 R CA 0.675 56.676 56.100 -0.165 0.000 0.705 61 R CB -1.364 28.865 30.300 -0.117 0.000 1.124 61 R HN 0.505 nan 8.270 nan 0.000 0.444 62 P HA -0.182 nan 4.420 nan 0.000 0.216 62 P C 0.564 177.925 177.300 0.102 0.000 1.150 62 P CA 1.349 64.507 63.100 0.097 0.000 0.837 62 P CB 0.186 31.926 31.700 0.067 0.000 0.786 63 E N -0.110 120.128 120.200 0.064 0.000 2.489 63 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 63 E C 0.577 177.203 176.600 0.044 0.000 1.057 63 E CA 0.182 56.611 56.400 0.048 0.000 0.866 63 E CB -0.043 29.667 29.700 0.016 0.000 0.916 63 E HN 0.530 nan 8.360 nan 0.000 0.500 64 E N 1.251 121.494 120.200 0.072 0.000 2.349 64 E HA 0.223 4.573 4.350 -0.000 0.000 0.265 64 E C 0.020 176.605 176.600 -0.025 0.000 1.064 64 E CA -0.235 56.151 56.400 -0.024 0.000 0.886 64 E CB 1.076 30.721 29.700 -0.092 0.000 1.036 64 E HN -0.095 nan 8.360 nan 0.000 0.413 65 R N 1.601 121.963 120.500 -0.230 0.000 2.457 65 R HA 0.467 4.807 4.340 -0.000 0.000 0.284 65 R C -0.837 175.154 176.300 -0.515 0.000 1.024 65 R CA -0.201 55.781 56.100 -0.197 0.000 1.025 65 R CB 0.627 30.840 30.300 -0.146 0.000 1.063 65 R HN 0.323 nan 8.270 nan 0.000 0.493 66 F N 1.509 121.363 119.950 -0.160 0.000 2.631 66 F HA 0.367 4.894 4.527 0.000 0.000 0.308 66 F C -2.153 173.477 175.800 -0.284 0.000 1.097 66 F CA -2.573 55.306 58.000 -0.202 0.000 0.952 66 F CB 1.897 40.743 39.000 -0.257 0.000 1.307 66 F HN 0.350 nan 8.300 nan 0.000 0.450 67 P HA 0.212 nan 4.420 nan 0.000 0.281 67 P C 0.147 177.381 177.300 -0.109 0.000 1.252 67 P CA -0.135 62.933 63.100 -0.054 0.000 0.778 67 P CB 1.122 32.823 31.700 0.001 0.000 0.895 68 M N 2.163 121.708 119.600 -0.091 0.000 2.175 68 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 68 M C 1.256 177.673 176.300 0.194 0.000 1.063 68 M CA 1.568 56.879 55.300 0.018 0.000 1.119 68 M CB -0.571 32.097 32.600 0.114 0.000 1.377 68 M HN 0.416 nan 8.290 nan 0.000 0.415 69 M N -1.725 117.968 119.600 0.155 0.000 7.319 69 M HA -0.347 4.133 4.480 -0.000 0.000 0.114 69 M C 1.113 177.623 176.300 0.350 0.000 0.480 69 M CA 0.967 56.387 55.300 0.199 0.000 1.311 69 M CB -1.321 31.385 32.600 0.177 0.000 0.421 69 M HN 0.037 nan 8.290 nan 0.000 0.204 70 S N -0.083 115.784 115.700 0.278 0.000 2.493 70 S HA -0.113 4.357 4.470 -0.000 0.000 0.243 70 S C 1.550 176.227 174.600 0.129 0.000 0.991 70 S CA 1.748 60.085 58.200 0.229 0.000 0.957 70 S CB -0.730 62.548 63.200 0.131 0.000 0.756 70 S HN 0.781 nan 8.310 nan 0.000 0.521 71 T N 0.153 114.830 114.554 0.205 0.000 3.051 71 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 71 T C 1.479 176.264 174.700 0.142 0.000 1.127 71 T CA 0.864 63.060 62.100 0.160 0.000 1.107 71 T CB -0.760 68.263 68.868 0.259 0.000 0.898 71 T HN 0.580 nan 8.240 nan 0.000 0.517 72 F N 1.658 121.656 119.950 0.080 0.000 2.407 72 F HA 0.343 4.870 4.527 0.000 0.000 0.299 72 F C 1.907 177.728 175.800 0.034 0.000 1.097 72 F CA -0.016 58.017 58.000 0.055 0.000 1.422 72 F CB -0.471 38.545 39.000 0.026 0.000 1.067 72 F HN 0.023 nan 8.300 nan 0.000 0.539 73 K N 0.927 120.706 120.400 -1.036 0.000 2.218 73 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 73 K C 2.047 178.430 176.600 -0.361 0.000 1.046 73 K CA 1.442 57.203 56.287 -0.876 0.000 0.933 73 K CB -0.451 31.661 32.500 -0.648 0.000 0.728 73 K HN 0.303 nan 8.250 nan 0.000 0.454 74 V N 1.573 121.380 119.914 -0.179 0.000 2.427 74 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 74 V C 2.054 178.154 176.094 0.011 0.000 1.051 74 V CA 1.479 63.754 62.300 -0.042 0.000 1.048 74 V CB -0.335 31.503 31.823 0.024 0.000 0.666 74 V HN 0.286 nan 8.190 nan 0.000 0.456 75 L N -0.821 120.424 121.223 0.038 0.000 2.093 75 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 75 L C 2.443 179.365 176.870 0.085 0.000 1.085 75 L CA 0.975 55.893 54.840 0.131 0.000 0.755 75 L CB -0.650 41.524 42.059 0.193 0.000 0.904 75 L HN 0.345 nan 8.230 nan 0.000 0.435 76 L N -0.034 121.183 121.223 -0.010 0.000 1.994 76 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 76 L C 2.442 179.243 176.870 -0.114 0.000 1.071 76 L CA 1.879 56.684 54.840 -0.059 0.000 0.745 76 L CB -0.696 41.284 42.059 -0.131 0.000 0.892 76 L HN 0.221 nan 8.230 nan 0.000 0.431 77 c N 0.229 118.762 118.600 -0.111 0.000 2.456 77 c HA 0.062 4.632 4.570 -0.000 0.000 0.279 77 c C 2.700 176.794 174.090 0.006 0.000 1.427 77 c CA 0.376 56.663 56.329 -0.070 0.000 1.778 77 c CB -1.914 40.534 42.510 -0.103 0.000 1.842 77 c HN 0.781 nan 8.230 nan 0.000 0.531 78 G N 0.433 109.240 108.800 0.012 0.000 2.408 78 G HA2 0.008 3.968 3.960 -0.000 0.000 0.217 78 G HA3 0.008 3.968 3.960 -0.000 0.000 0.217 78 G C 1.843 176.636 174.900 -0.178 0.000 1.150 78 G CA 0.910 46.043 45.100 0.056 0.000 0.776 78 G HN 0.574 nan 8.290 nan 0.000 0.542 79 A N 0.063 122.583 122.820 -0.500 0.000 1.929 79 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 79 A C 2.556 179.814 177.584 -0.543 0.000 1.176 79 A CA 1.521 52.847 52.037 -1.185 0.000 0.628 79 A CB -0.439 17.939 19.000 -1.036 0.000 0.816 79 A HN 0.217 nan 8.150 nan 0.000 0.444 80 V N 0.136 119.888 119.914 -0.269 0.000 2.307 80 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 80 V C 2.534 178.586 176.094 -0.070 0.000 1.045 80 V CA 1.873 64.092 62.300 -0.134 0.000 1.024 80 V CB -0.691 31.088 31.823 -0.074 0.000 0.651 80 V HN 0.575 nan 8.190 nan 0.000 0.449 81 L N -0.112 121.098 121.223 -0.022 0.000 2.131 81 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 81 L C 2.679 179.549 176.870 0.000 0.000 1.092 81 L CA 1.717 56.576 54.840 0.031 0.000 0.759 81 L CB -0.601 41.505 42.059 0.079 0.000 0.903 81 L HN 0.389 nan 8.230 nan 0.000 0.435 82 S N -0.003 115.668 115.700 -0.049 0.000 2.382 82 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 82 S C 2.109 176.710 174.600 0.001 0.000 1.027 82 S CA 1.167 59.370 58.200 0.005 0.000 0.991 82 S CB -0.038 63.171 63.200 0.015 0.000 0.823 82 S HN 0.378 nan 8.310 nan 0.000 0.469 83 R N 0.069 120.541 120.500 -0.046 0.000 2.115 83 R HA 0.062 4.402 4.340 -0.000 0.000 0.226 83 R C 2.242 178.543 176.300 0.002 0.000 1.100 83 R CA 1.232 57.321 56.100 -0.019 0.000 0.980 83 R CB -0.498 29.778 30.300 -0.040 0.000 0.875 83 R HN 0.298 nan 8.270 nan 0.000 0.445 84 V N 1.807 121.723 119.914 0.003 0.000 2.343 84 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 84 V C 1.477 177.581 176.094 0.017 0.000 1.051 84 V CA 1.945 64.254 62.300 0.015 0.000 1.036 84 V CB -0.416 31.422 31.823 0.025 0.000 0.654 84 V HN 0.235 nan 8.190 nan 0.000 0.451 85 D N 0.593 121.004 120.400 0.019 0.000 2.182 85 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 85 D C 1.884 178.199 176.300 0.025 0.000 0.986 85 D CA 1.598 55.612 54.000 0.023 0.000 0.847 85 D CB -0.185 40.634 40.800 0.032 0.000 0.942 85 D HN 0.489 nan 8.370 nan 0.000 0.467 86 A N -0.484 122.353 122.820 0.027 0.000 2.307 86 A HA 0.456 4.776 4.320 -0.000 0.000 0.218 86 A C 1.588 179.186 177.584 0.023 0.000 1.228 86 A CA 0.736 52.790 52.037 0.029 0.000 0.857 86 A CB -0.216 18.806 19.000 0.037 0.000 0.897 86 A HN 0.193 nan 8.150 nan 0.000 0.495 87 G N -0.572 108.240 108.800 0.019 0.000 2.176 87 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 87 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 87 G C 0.382 175.293 174.900 0.018 0.000 1.024 87 G CA 0.615 45.725 45.100 0.017 0.000 0.755 87 G HN 0.620 nan 8.290 nan 0.000 0.507 88 Q N -1.152 118.658 119.800 0.017 0.000 2.217 88 Q HA 0.390 4.730 4.340 -0.000 0.000 0.217 88 Q C 0.443 176.452 176.000 0.014 0.000 0.844 88 Q CA 0.475 56.288 55.803 0.016 0.000 0.957 88 Q CB 1.103 29.851 28.738 0.017 0.000 1.127 88 Q HN 0.512 nan 8.270 nan 0.000 0.503 89 E N 0.506 120.714 120.200 0.014 0.000 2.390 89 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 89 E C -1.830 174.781 176.600 0.020 0.000 0.992 89 E CA -0.324 56.084 56.400 0.015 0.000 0.790 89 E CB 1.416 31.120 29.700 0.007 0.000 1.248 89 E HN -0.036 nan 8.360 nan 0.000 0.447 90 Q N 3.042 122.856 119.800 0.023 0.000 2.321 90 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 90 Q C 0.470 176.492 176.000 0.035 0.000 1.032 90 Q CA -0.487 55.332 55.803 0.027 0.000 0.784 90 Q CB 1.956 30.709 28.738 0.024 0.000 1.264 90 Q HN 0.580 nan 8.270 nan 0.000 0.448 91 L N 1.007 122.258 121.223 0.047 0.000 2.265 91 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 91 L C 1.696 178.598 176.870 0.053 0.000 1.117 91 L CA 1.329 56.212 54.840 0.070 0.000 0.782 91 L CB -0.136 41.979 42.059 0.093 0.000 0.914 91 L HN 0.874 nan 8.230 nan 0.000 0.441 92 G N -0.629 108.192 108.800 0.036 0.000 2.880 92 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.209 92 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.209 92 G C 0.827 175.739 174.900 0.021 0.000 1.157 92 G CA -0.465 44.650 45.100 0.026 0.000 0.779 92 G HN 0.181 nan 8.290 nan 0.000 0.539 93 R N 0.859 121.374 120.500 0.024 0.000 2.522 93 R HA 0.221 4.561 4.340 -0.000 0.000 0.284 93 R C 0.205 176.517 176.300 0.020 0.000 1.032 93 R CA -0.406 55.710 56.100 0.027 0.000 1.049 93 R CB 0.281 30.600 30.300 0.031 0.000 0.956 93 R HN 0.141 nan 8.270 nan 0.000 0.422 94 R N 5.130 125.645 120.500 0.025 0.000 2.265 94 R HA 0.301 4.641 4.340 -0.000 0.000 0.319 94 R C -0.784 175.531 176.300 0.026 0.000 1.006 94 R CA -0.395 55.702 56.100 -0.005 0.000 0.880 94 R CB 0.700 30.994 30.300 -0.010 0.000 1.077 94 R HN 0.583 nan 8.270 nan 0.000 0.454 95 I N 3.968 124.533 120.570 -0.009 0.000 2.404 95 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 95 I C -0.566 175.565 176.117 0.023 0.000 0.992 95 I CA -0.961 60.383 61.300 0.073 0.000 1.149 95 I CB 1.744 39.803 38.000 0.099 0.000 1.315 95 I HN 0.670 nan 8.210 nan 0.000 0.446 96 H N 5.092 124.219 119.070 0.096 0.000 2.472 96 H HA 0.594 5.150 4.556 0.000 0.000 0.338 96 H C -1.041 174.350 175.328 0.105 0.000 1.133 96 H CA -0.244 55.810 56.048 0.009 0.000 1.216 96 H CB 1.344 31.078 29.762 -0.046 0.000 1.497 96 H HN 0.445 nan 8.280 nan 0.000 0.500 97 Y N -1.171 119.193 120.300 0.107 0.000 2.715 97 Y HA 0.740 5.290 4.550 -0.000 0.000 0.331 97 Y C -0.601 175.334 175.900 0.059 0.000 1.197 97 Y CA -1.348 56.791 58.100 0.066 0.000 1.079 97 Y CB 0.767 39.249 38.460 0.037 0.000 1.298 97 Y HN 0.628 nan 8.280 nan 0.000 0.477 98 S N -0.790 115.029 115.700 0.197 0.000 2.709 98 S HA 0.295 4.765 4.470 -0.000 0.000 0.302 98 S C 0.546 175.238 174.600 0.154 0.000 1.127 98 S CA -0.477 57.780 58.200 0.096 0.000 0.905 98 S CB 1.849 65.082 63.200 0.056 0.000 1.151 98 S HN 0.829 nan 8.310 nan 0.000 0.510 99 Q N 1.088 120.939 119.800 0.086 0.000 2.152 99 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 99 Q C 1.481 177.523 176.000 0.071 0.000 0.985 99 Q CA 2.364 58.215 55.803 0.079 0.000 0.863 99 Q CB -0.811 27.952 28.738 0.043 0.000 0.904 99 Q HN 0.746 nan 8.270 nan 0.000 0.422 100 N N 0.245 118.978 118.700 0.056 0.000 2.348 100 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 100 N C 0.650 176.177 175.510 0.028 0.000 1.019 100 N CA 1.460 54.529 53.050 0.032 0.000 0.880 100 N CB -0.068 38.431 38.487 0.020 0.000 0.965 100 N HN 0.410 nan 8.380 nan 0.000 0.437 101 D N -0.347 120.089 120.400 0.060 0.000 2.240 101 D HA 0.005 4.645 4.640 -0.000 0.000 0.206 101 D C 0.337 176.645 176.300 0.013 0.000 0.963 101 D CA 0.067 54.086 54.000 0.031 0.000 0.863 101 D CB 0.266 41.102 40.800 0.061 0.000 0.973 101 D HN 0.235 nan 8.370 nan 0.000 0.501 102 L N 2.191 123.441 121.223 0.045 0.000 2.540 102 L HA -0.008 4.332 4.340 -0.000 0.000 0.276 102 L C 0.566 177.449 176.870 0.021 0.000 1.212 102 L CA -0.076 54.780 54.840 0.027 0.000 0.893 102 L CB 0.470 42.564 42.059 0.058 0.000 1.138 102 L HN -0.120 nan 8.230 nan 0.000 0.491 103 V N 0.839 120.764 119.914 0.019 0.000 3.181 103 V HA 0.479 4.599 4.120 -0.000 0.000 0.314 103 V C -0.060 176.066 176.094 0.053 0.000 1.173 103 V CA -1.372 60.951 62.300 0.038 0.000 1.052 103 V CB 1.604 33.459 31.823 0.052 0.000 1.123 103 V HN 0.664 nan 8.190 nan 0.000 0.454 104 K N 0.487 120.932 120.400 0.075 0.000 2.485 104 K HA 0.085 4.405 4.320 -0.000 0.000 0.277 104 K C -0.456 176.253 176.600 0.181 0.000 0.990 104 K CA 0.317 56.669 56.287 0.108 0.000 0.994 104 K CB -0.249 32.312 32.500 0.102 0.000 0.906 104 K HN 1.094 nan 8.250 nan 0.000 0.488 105 Y N 1.711 122.021 120.300 0.018 0.000 3.004 105 Y HA -0.236 4.314 4.550 -0.000 0.000 0.160 105 Y C -1.378 174.527 175.900 0.008 0.000 1.739 105 Y CA 0.829 58.938 58.100 0.014 0.000 0.959 105 Y CB -1.568 36.904 38.460 0.018 0.000 1.460 105 Y HN 0.531 nan 8.280 nan 0.000 0.385 106 S N 4.995 120.566 115.700 -0.215 0.000 2.062 106 S HA 0.227 4.697 4.470 -0.000 0.000 0.163 106 S C -1.061 173.397 174.600 -0.236 0.000 1.612 106 S CA -0.224 57.830 58.200 -0.245 0.000 1.251 106 S CB 0.992 64.128 63.200 -0.107 0.000 1.174 106 S HN 0.505 nan 8.310 nan 0.000 0.428 107 P HA -0.135 nan 4.420 nan 0.000 0.217 107 P C 1.176 178.392 177.300 -0.141 0.000 1.151 107 P CA 1.176 64.141 63.100 -0.225 0.000 0.849 107 P CB 0.199 31.732 31.700 -0.278 0.000 0.787 108 V N 0.231 120.063 119.914 -0.137 0.000 2.490 108 V HA -0.106 4.014 4.120 -0.000 0.000 0.238 108 V C 2.902 178.999 176.094 0.005 0.000 1.056 108 V CA 2.277 64.543 62.300 -0.057 0.000 1.075 108 V CB -1.873 29.936 31.823 -0.024 0.000 0.746 108 V HN 0.184 nan 8.190 nan 0.000 0.479 109 T N 0.887 115.446 114.554 0.009 0.000 2.778 109 T HA -0.288 4.062 4.350 -0.000 0.000 0.269 109 T C 1.553 176.362 174.700 0.181 0.000 1.050 109 T CA 1.912 64.073 62.100 0.103 0.000 1.137 109 T CB -0.624 68.171 68.868 -0.123 0.000 0.860 109 T HN 0.796 nan 8.240 nan 0.000 0.468 110 E N 1.444 121.674 120.200 0.050 0.000 2.338 110 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 110 E C 1.599 178.192 176.600 -0.011 0.000 1.007 110 E CA 0.662 57.091 56.400 0.048 0.000 0.849 110 E CB -0.290 29.411 29.700 0.002 0.000 0.774 110 E HN 0.468 nan 8.360 nan 0.000 0.506 111 K N 0.242 120.574 120.400 -0.113 0.000 2.446 111 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 111 K C -0.118 176.193 176.600 -0.482 0.000 1.027 111 K CA -0.027 56.088 56.287 -0.287 0.000 1.166 111 K CB 0.433 32.704 32.500 -0.381 0.000 0.869 111 K HN 0.198 nan 8.250 nan 0.000 0.504 112 H N -0.045 119.052 119.070 0.046 0.000 2.907 112 H HA 0.134 4.690 4.556 -0.000 0.000 0.233 112 H C 0.796 176.016 175.328 -0.180 0.000 1.285 112 H CA -0.222 55.820 56.048 -0.010 0.000 0.981 112 H CB 0.298 30.094 29.762 0.057 0.000 2.255 112 H HN 0.056 nan 8.280 nan 0.000 0.601 113 L N -0.361 120.813 121.223 -0.081 0.000 2.291 113 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 113 L C 1.884 178.636 176.870 -0.196 0.000 1.120 113 L CA 1.143 55.839 54.840 -0.239 0.000 0.799 113 L CB 0.078 42.086 42.059 -0.085 0.000 0.925 113 L HN 0.160 nan 8.230 nan 0.000 0.446 114 T N -0.924 113.580 114.554 -0.083 0.000 2.837 114 T HA -0.085 4.265 4.350 -0.000 0.000 0.248 114 T C 1.352 176.057 174.700 0.008 0.000 1.033 114 T CA 1.226 63.311 62.100 -0.025 0.000 1.150 114 T CB -0.079 68.790 68.868 0.001 0.000 0.865 114 T HN 0.439 nan 8.240 nan 0.000 0.425 115 D N 0.803 121.201 120.400 -0.003 0.000 2.349 115 D HA 0.261 4.901 4.640 -0.000 0.000 0.215 115 D C 1.245 177.396 176.300 -0.247 0.000 1.016 115 D CA 0.696 54.679 54.000 -0.029 0.000 0.870 115 D CB -0.532 40.272 40.800 0.006 0.000 0.917 115 D HN 0.511 nan 8.370 nan 0.000 0.524 116 G N 0.031 108.627 108.800 -0.340 0.000 2.741 116 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.222 116 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.222 116 G C -0.665 174.083 174.900 -0.253 0.000 1.364 116 G CA -0.004 44.810 45.100 -0.477 0.000 0.866 116 G HN 0.302 nan 8.290 nan 0.000 0.555 117 M N 0.161 119.680 119.600 -0.134 0.000 2.520 117 M HA 0.489 4.969 4.480 -0.000 0.000 0.283 117 M C 0.420 176.671 176.300 -0.083 0.000 1.237 117 M CA -0.292 54.932 55.300 -0.127 0.000 0.885 117 M CB 2.735 35.318 32.600 -0.028 0.000 1.727 117 M HN 1.137 nan 8.290 nan 0.000 0.468 118 T N -1.350 113.156 114.554 -0.080 0.000 2.899 118 T HA 0.363 4.713 4.350 -0.000 0.000 0.284 118 T C 1.028 175.713 174.700 -0.024 0.000 1.004 118 T CA -0.920 61.158 62.100 -0.037 0.000 1.043 118 T CB 1.076 69.933 68.868 -0.019 0.000 1.013 118 T HN 0.406 nan 8.240 nan 0.000 0.518 119 V N 1.386 121.297 119.914 -0.004 0.000 2.380 119 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 119 V C 2.963 179.053 176.094 -0.007 0.000 1.063 119 V CA 2.336 64.630 62.300 -0.010 0.000 1.055 119 V CB -1.076 30.756 31.823 0.014 0.000 0.657 119 V HN 0.969 nan 8.190 nan 0.000 0.455 120 R N 0.289 120.825 120.500 0.060 0.000 2.073 120 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 120 R C 2.224 178.565 176.300 0.068 0.000 1.134 120 R CA 2.123 58.326 56.100 0.171 0.000 0.952 120 R CB -0.254 30.158 30.300 0.187 0.000 0.850 120 R HN 0.607 nan 8.270 nan 0.000 0.433 121 E N 0.128 120.328 120.200 0.001 0.000 2.150 121 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 121 E C 1.885 178.406 176.600 -0.132 0.000 0.985 121 E CA 0.672 57.043 56.400 -0.048 0.000 0.814 121 E CB 0.082 29.744 29.700 -0.064 0.000 0.752 121 E HN 0.205 nan 8.360 nan 0.000 0.466 122 L N 0.361 121.496 121.223 -0.146 0.000 2.056 122 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 122 L C 2.305 178.984 176.870 -0.318 0.000 1.078 122 L CA 1.287 56.013 54.840 -0.190 0.000 0.749 122 L CB -0.979 40.990 42.059 -0.149 0.000 0.901 122 L HN 0.287 nan 8.230 nan 0.000 0.433 123 c N -1.600 116.723 118.600 -0.462 0.000 2.435 123 c HA -0.119 4.451 4.570 -0.000 0.000 0.279 123 c C 3.265 176.694 174.090 -1.102 0.000 1.321 123 c CA 1.126 56.956 56.329 -0.833 0.000 1.752 123 c CB -0.644 41.117 42.510 -1.248 0.000 1.959 123 c HN 0.623 nan 8.230 nan 0.000 0.500 124 S N 0.673 115.796 115.700 -0.962 0.000 2.355 124 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 124 S C 2.063 176.440 174.600 -0.371 0.000 1.031 124 S CA 1.686 59.464 58.200 -0.703 0.000 0.993 124 S CB -0.315 62.775 63.200 -0.183 0.000 0.859 124 S HN 0.601 nan 8.310 nan 0.000 0.453 125 A N 1.339 123.995 122.820 -0.273 0.000 1.902 125 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 125 A C 2.467 179.925 177.584 -0.210 0.000 1.181 125 A CA 1.862 53.785 52.037 -0.189 0.000 0.623 125 A CB -1.366 17.547 19.000 -0.144 0.000 0.818 125 A HN 0.780 nan 8.150 nan 0.000 0.443 126 A N -0.240 122.419 122.820 -0.267 0.000 1.898 126 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 126 A C 2.141 179.588 177.584 -0.227 0.000 1.181 126 A CA 1.567 53.456 52.037 -0.245 0.000 0.620 126 A CB -0.476 18.351 19.000 -0.288 0.000 0.819 126 A HN 0.491 nan 8.150 nan 0.000 0.442 127 I N -0.436 119.968 120.570 -0.277 0.000 2.339 127 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 127 I C 2.788 178.848 176.117 -0.096 0.000 1.096 127 I CA 1.701 62.890 61.300 -0.184 0.000 1.408 127 I CB -0.452 37.438 38.000 -0.183 0.000 1.092 127 I HN 0.516 nan 8.210 nan 0.000 0.423 128 T N -1.643 112.851 114.554 -0.100 0.000 2.985 128 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 128 T C 1.527 176.215 174.700 -0.019 0.000 1.076 128 T CA 0.725 62.808 62.100 -0.028 0.000 1.135 128 T CB 0.178 69.048 68.868 0.003 0.000 0.890 128 T HN 0.060 nan 8.240 nan 0.000 0.480 129 M N 0.194 119.766 119.600 -0.047 0.000 2.306 129 M HA 0.428 4.908 4.480 -0.000 0.000 0.292 129 M C 1.082 177.386 176.300 0.006 0.000 1.018 129 M CA 0.044 55.330 55.300 -0.023 0.000 1.007 129 M CB -0.009 32.543 32.600 -0.079 0.000 1.510 129 M HN 0.374 nan 8.290 nan 0.000 0.537 130 S N 2.393 118.086 115.700 -0.010 0.000 3.587 130 S HA -0.137 4.333 4.470 -0.000 0.000 0.337 130 S C 0.145 174.748 174.600 0.005 0.000 1.119 130 S CA 0.475 58.703 58.200 0.046 0.000 0.976 130 S CB -1.269 62.050 63.200 0.200 0.000 0.922 130 S HN 0.650 nan 8.310 nan 0.000 0.503 131 D N 0.597 120.908 120.400 -0.149 0.000 2.472 131 D HA 0.079 4.719 4.640 -0.000 0.000 0.248 131 D C 1.150 177.386 176.300 -0.107 0.000 1.174 131 D CA 0.476 54.339 54.000 -0.228 0.000 0.883 131 D CB 0.147 40.819 40.800 -0.213 0.000 1.149 131 D HN 0.649 nan 8.370 nan 0.000 0.488 132 N N 1.513 120.182 118.700 -0.051 0.000 2.171 132 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 132 N C 1.559 177.082 175.510 0.021 0.000 1.021 132 N CA 0.986 54.065 53.050 0.048 0.000 0.854 132 N CB 0.224 38.784 38.487 0.121 0.000 0.994 132 N HN 0.363 nan 8.380 nan 0.000 0.426 133 T N 0.484 115.013 114.554 -0.043 0.000 2.788 133 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 133 T C 2.046 176.671 174.700 -0.124 0.000 1.044 133 T CA 1.130 63.182 62.100 -0.080 0.000 1.139 133 T CB -0.340 68.436 68.868 -0.154 0.000 0.867 133 T HN 0.308 nan 8.240 nan 0.000 0.454 134 A N 1.570 124.298 122.820 -0.153 0.000 1.908 134 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 134 A C 2.653 180.172 177.584 -0.107 0.000 1.181 134 A CA 1.925 53.862 52.037 -0.167 0.000 0.627 134 A CB -1.130 17.765 19.000 -0.177 0.000 0.818 134 A HN 0.515 nan 8.150 nan 0.000 0.445 135 A N 0.104 122.886 122.820 -0.063 0.000 1.902 135 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 135 A C 1.966 179.603 177.584 0.088 0.000 1.181 135 A CA 1.831 53.862 52.037 -0.010 0.000 0.623 135 A CB -0.598 18.435 19.000 0.055 0.000 0.818 135 A HN 0.554 nan 8.150 nan 0.000 0.443 136 N N 0.216 119.003 118.700 0.145 0.000 2.106 136 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 136 N C 1.708 177.365 175.510 0.246 0.000 1.029 136 N CA 1.362 54.596 53.050 0.306 0.000 0.848 136 N CB -0.580 38.102 38.487 0.324 0.000 1.007 136 N HN 0.488 nan 8.380 nan 0.000 0.423 137 L N 0.798 122.066 121.223 0.075 0.000 2.043 137 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 137 L C 2.220 179.117 176.870 0.046 0.000 1.075 137 L CA 1.001 55.859 54.840 0.030 0.000 0.752 137 L CB -0.482 41.515 42.059 -0.103 0.000 0.891 137 L HN 0.144 nan 8.230 nan 0.000 0.432 138 L N -0.928 120.296 121.223 0.002 0.000 2.141 138 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 138 L C 2.467 179.335 176.870 -0.004 0.000 1.094 138 L CA 0.887 55.714 54.840 -0.023 0.000 0.763 138 L CB -0.306 41.706 42.059 -0.079 0.000 0.908 138 L HN 0.271 nan 8.230 nan 0.000 0.437 139 L N -0.823 120.409 121.223 0.015 0.000 2.093 139 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 139 L C 2.585 179.465 176.870 0.018 0.000 1.085 139 L CA 1.343 56.128 54.840 -0.093 0.000 0.755 139 L CB -0.545 41.288 42.059 -0.378 0.000 0.904 139 L HN 0.244 nan 8.230 nan 0.000 0.435 140 T N -1.386 113.307 114.554 0.233 0.000 2.788 140 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 140 T C 1.902 176.684 174.700 0.136 0.000 1.044 140 T CA 1.873 64.144 62.100 0.285 0.000 1.139 140 T CB -0.378 68.644 68.868 0.256 0.000 0.867 140 T HN 0.575 nan 8.240 nan 0.000 0.454 141 T N 1.612 116.213 114.554 0.079 0.000 2.833 141 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 141 T C 1.951 176.667 174.700 0.027 0.000 1.054 141 T CA 1.188 63.315 62.100 0.045 0.000 1.135 141 T CB -0.738 68.142 68.868 0.021 0.000 0.869 141 T HN 0.678 nan 8.240 nan 0.000 0.466 142 I N -2.467 118.107 120.570 0.007 0.000 3.793 142 I HA 0.595 4.765 4.170 -0.000 0.000 0.315 142 I C 1.541 177.665 176.117 0.012 0.000 1.275 142 I CA 0.165 61.459 61.300 -0.010 0.000 1.214 142 I CB -0.269 37.699 38.000 -0.054 0.000 1.018 142 I HN 0.407 nan 8.210 nan 0.000 0.439 143 G N 0.871 109.695 108.800 0.041 0.000 2.138 143 G HA2 0.120 4.080 3.960 -0.000 0.000 0.193 143 G HA3 0.120 4.080 3.960 -0.000 0.000 0.193 143 G C 0.607 175.543 174.900 0.060 0.000 0.998 143 G CA -0.246 44.894 45.100 0.067 0.000 0.668 143 G HN 1.493 nan 8.290 nan 0.000 0.516 144 G N -1.097 107.685 108.800 -0.030 0.000 2.757 144 G HA2 0.173 4.133 3.960 -0.000 0.000 0.638 144 G HA3 0.173 4.133 3.960 -0.000 0.000 0.638 144 G C -0.894 173.814 174.900 -0.319 0.000 1.344 144 G CA 0.149 45.086 45.100 -0.273 0.000 0.855 144 G HN 0.557 nan 8.290 nan 0.000 0.537 145 P HA -0.150 nan 4.420 nan 0.000 0.218 145 P C 1.926 179.138 177.300 -0.145 0.000 1.154 145 P CA 2.250 65.148 63.100 -0.338 0.000 0.872 145 P CB -0.058 31.408 31.700 -0.390 0.000 0.790 146 K N -0.614 119.733 120.400 -0.088 0.000 2.063 146 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 146 K C 1.970 178.567 176.600 -0.005 0.000 1.048 146 K CA 1.214 57.483 56.287 -0.030 0.000 0.928 146 K CB -0.453 32.046 32.500 -0.002 0.000 0.713 146 K HN 0.169 nan 8.250 nan 0.000 0.442 147 E N 0.961 121.157 120.200 -0.005 0.000 2.106 147 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 147 E C 2.011 178.654 176.600 0.072 0.000 0.984 147 E CA 0.650 57.069 56.400 0.032 0.000 0.806 147 E CB -0.246 29.465 29.700 0.018 0.000 0.750 147 E HN 0.146 nan 8.360 nan 0.000 0.458 148 L N 1.112 122.356 121.223 0.034 0.000 2.046 148 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 148 L C 2.046 179.014 176.870 0.163 0.000 1.077 148 L CA 1.852 56.755 54.840 0.105 0.000 0.747 148 L CB -0.924 41.166 42.059 0.051 0.000 0.896 148 L HN 0.009 nan 8.230 nan 0.000 0.432 149 T N -0.123 114.480 114.554 0.081 0.000 2.821 149 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 149 T C 1.920 176.688 174.700 0.113 0.000 1.046 149 T CA 1.199 63.346 62.100 0.079 0.000 1.139 149 T CB -0.461 68.422 68.868 0.024 0.000 0.871 149 T HN 0.520 nan 8.240 nan 0.000 0.454 150 A N 1.322 124.206 122.820 0.107 0.000 1.877 150 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 150 A C 1.992 179.682 177.584 0.178 0.000 1.186 150 A CA 1.411 53.522 52.037 0.123 0.000 0.620 150 A CB -1.009 18.048 19.000 0.095 0.000 0.822 150 A HN 0.478 nan 8.150 nan 0.000 0.443 151 F N 0.655 120.638 119.950 0.055 0.000 2.095 151 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 151 F C 1.822 177.652 175.800 0.050 0.000 1.104 151 F CA 1.571 59.600 58.000 0.049 0.000 1.232 151 F CB -0.274 38.747 39.000 0.035 0.000 0.987 151 F HN 0.117 nan 8.300 nan 0.000 0.475 152 L N 0.002 121.169 121.223 -0.093 0.000 2.046 152 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 152 L C 2.495 179.261 176.870 -0.173 0.000 1.077 152 L CA 2.152 56.871 54.840 -0.201 0.000 0.747 152 L CB -2.061 39.993 42.059 -0.009 0.000 0.896 152 L HN 0.311 nan 8.230 nan 0.000 0.432 153 H N 0.474 119.479 119.070 -0.108 0.000 2.319 153 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 153 H C 1.976 177.251 175.328 -0.089 0.000 1.092 153 H CA 1.852 57.870 56.048 -0.049 0.000 1.302 153 H CB 0.218 30.023 29.762 0.072 0.000 1.373 153 H HN 0.277 nan 8.280 nan 0.000 0.497 154 N N 0.260 118.952 118.700 -0.013 0.000 2.453 154 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 154 N C 1.503 176.907 175.510 -0.176 0.000 1.041 154 N CA 1.428 54.444 53.050 -0.057 0.000 0.900 154 N CB -0.119 38.373 38.487 0.008 0.000 0.961 154 N HN 0.667 nan 8.380 nan 0.000 0.443 155 M N -3.411 116.007 119.600 -0.303 0.000 2.428 155 M HA 0.418 4.898 4.480 -0.000 0.000 0.239 155 M C 0.970 177.097 176.300 -0.290 0.000 1.121 155 M CA 0.525 55.643 55.300 -0.303 0.000 1.019 155 M CB 0.864 33.207 32.600 -0.428 0.000 1.485 155 M HN -0.045 nan 8.290 nan 0.000 0.484 156 G N 0.148 108.709 108.800 -0.399 0.000 2.192 156 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.193 156 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.193 156 G C -0.534 173.985 174.900 -0.636 0.000 0.999 156 G CA 0.003 44.803 45.100 -0.500 0.000 0.659 156 G HN 0.518 nan 8.290 nan 0.000 0.503 157 D N 0.792 120.889 120.400 -0.504 0.000 2.456 157 D HA 0.393 5.033 4.640 -0.000 0.000 0.219 157 D C 0.851 176.973 176.300 -0.296 0.000 1.126 157 D CA -0.480 53.324 54.000 -0.327 0.000 0.890 157 D CB 0.006 40.709 40.800 -0.162 0.000 1.025 157 D HN 0.372 nan 8.370 nan 0.000 0.511 158 H N 2.317 121.354 119.070 -0.055 0.000 2.524 158 H HA 0.118 4.674 4.556 0.000 0.000 0.280 158 H C 1.309 176.670 175.328 0.055 0.000 1.018 158 H CA 0.069 56.133 56.048 0.027 0.000 1.165 158 H CB 0.748 30.500 29.762 -0.016 0.000 1.411 158 H HN 0.243 nan 8.280 nan 0.000 0.569 159 V N 0.002 119.974 119.914 0.097 0.000 2.735 159 V HA -0.025 4.095 4.120 -0.000 0.000 0.234 159 V C 1.039 177.164 176.094 0.052 0.000 1.121 159 V CA 0.605 62.947 62.300 0.070 0.000 1.160 159 V CB -0.134 31.717 31.823 0.047 0.000 0.908 159 V HN 0.210 nan 8.190 nan 0.000 0.495 160 T N 3.763 118.342 114.554 0.041 0.000 2.939 160 T HA 0.306 4.656 4.350 -0.000 0.000 0.319 160 T C -0.053 174.671 174.700 0.040 0.000 1.082 160 T CA 0.404 62.528 62.100 0.039 0.000 1.133 160 T CB -0.017 68.881 68.868 0.050 0.000 1.019 160 T HN 0.657 nan 8.240 nan 0.000 0.548 161 R N 0.892 121.403 120.500 0.018 0.000 2.594 161 R HA 0.689 5.029 4.340 -0.000 0.000 0.265 161 R C -2.197 174.078 176.300 -0.042 0.000 1.070 161 R CA -1.105 54.996 56.100 0.001 0.000 0.909 161 R CB 0.904 31.201 30.300 -0.004 0.000 1.243 161 R HN 0.432 nan 8.270 nan 0.000 0.455 162 L N 1.730 122.912 121.223 -0.068 0.000 2.362 162 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 162 L C -0.964 175.814 176.870 -0.153 0.000 0.998 162 L CA 0.095 54.839 54.840 -0.159 0.000 0.820 162 L CB 2.188 44.119 42.059 -0.214 0.000 1.270 162 L HN 0.873 nan 8.230 nan 0.000 0.415 163 D N 1.971 122.274 120.400 -0.162 0.000 2.457 163 D HA 0.253 4.893 4.640 -0.000 0.000 0.254 163 D C -0.035 176.203 176.300 -0.103 0.000 1.097 163 D CA 0.142 54.078 54.000 -0.108 0.000 0.870 163 D CB 0.555 41.318 40.800 -0.061 0.000 1.253 163 D HN 0.367 nan 8.370 nan 0.000 0.500 164 R N -0.630 119.783 120.500 -0.144 0.000 2.939 164 R HA 0.568 4.908 4.340 -0.000 0.000 0.254 164 R C -1.054 175.147 176.300 -0.164 0.000 1.123 164 R CA -0.914 55.161 56.100 -0.041 0.000 1.020 164 R CB 1.235 31.552 30.300 0.029 0.000 1.206 164 R HN -0.072 nan 8.270 nan 0.000 0.491 165 W N 0.280 121.531 121.300 -0.082 0.000 2.365 165 W HA 0.320 4.980 4.660 -0.000 0.000 0.410 165 W C 0.313 176.806 176.519 -0.044 0.000 1.634 165 W CA -0.469 56.841 57.345 -0.058 0.000 1.761 165 W CB 0.288 29.738 29.460 -0.018 0.000 1.485 165 W HN 0.132 nan 8.180 nan 0.000 0.706 166 E N 2.113 122.480 120.200 0.278 0.000 2.313 166 E HA 0.095 4.445 4.350 -0.000 0.000 0.276 166 E C -1.505 175.194 176.600 0.166 0.000 1.031 166 E CA -1.352 55.163 56.400 0.192 0.000 0.857 166 E CB 1.130 30.957 29.700 0.212 0.000 1.040 166 E HN 0.129 nan 8.360 nan 0.000 0.408 167 P HA 0.081 nan 4.420 nan 0.000 0.252 167 P C 0.354 177.697 177.300 0.073 0.000 1.218 167 P CA 0.295 63.455 63.100 0.100 0.000 0.807 167 P CB 0.669 32.421 31.700 0.086 0.000 1.072 168 E N 1.305 121.547 120.200 0.070 0.000 2.233 168 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 168 E C 1.815 178.426 176.600 0.020 0.000 1.004 168 E CA 1.223 57.651 56.400 0.047 0.000 0.819 168 E CB -1.317 28.419 29.700 0.059 0.000 0.738 168 E HN 0.340 nan 8.360 nan 0.000 0.478 169 L N -1.253 119.967 121.223 -0.004 0.000 2.549 169 L HA 0.011 4.351 4.340 -0.000 0.000 0.229 169 L C 0.697 177.545 176.870 -0.037 0.000 1.158 169 L CA 1.450 56.246 54.840 -0.072 0.000 0.842 169 L CB -0.359 41.568 42.059 -0.220 0.000 0.952 169 L HN -0.111 nan 8.230 nan 0.000 0.452 170 N N -0.375 118.331 118.700 0.011 0.000 2.230 170 N HA 0.038 4.778 4.740 -0.000 0.000 0.202 170 N C 1.305 176.831 175.510 0.026 0.000 1.119 170 N CA 0.050 53.119 53.050 0.032 0.000 0.851 170 N CB 0.039 38.560 38.487 0.058 0.000 0.990 170 N HN 0.439 nan 8.380 nan 0.000 0.497 171 E N 1.184 121.394 120.200 0.015 0.000 2.049 171 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 171 E C 0.517 177.126 176.600 0.014 0.000 1.007 171 E CA 1.274 57.682 56.400 0.014 0.000 0.809 171 E CB -0.103 29.601 29.700 0.007 0.000 0.749 171 E HN 0.346 nan 8.360 nan 0.000 0.450 172 A N 0.388 123.213 122.820 0.008 0.000 2.846 172 A HA -0.207 4.113 4.320 -0.000 0.000 0.287 172 A C 0.240 177.826 177.584 0.004 0.000 1.469 172 A CA 0.352 52.395 52.037 0.010 0.000 0.757 172 A CB -2.512 16.507 19.000 0.031 0.000 1.033 172 A HN 0.287 nan 8.150 nan 0.000 0.516 173 I N 0.691 121.258 120.570 -0.005 0.000 2.505 173 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 173 I C -1.659 174.447 176.117 -0.019 0.000 1.104 173 I CA -1.643 59.652 61.300 -0.008 0.000 1.387 173 I CB 0.534 38.528 38.000 -0.009 0.000 1.404 173 I HN 0.162 nan 8.210 nan 0.000 0.528 174 P HA -0.094 nan 4.420 nan 0.000 0.261 174 P C 0.111 177.386 177.300 -0.042 0.000 1.165 174 P CA 0.674 63.755 63.100 -0.032 0.000 0.759 174 P CB 0.197 31.884 31.700 -0.022 0.000 0.772 175 N N -0.649 118.012 118.700 -0.064 0.000 2.955 175 N HA -0.197 4.543 4.740 -0.000 0.000 0.230 175 N C 0.045 175.520 175.510 -0.058 0.000 0.891 175 N CA 1.200 54.210 53.050 -0.067 0.000 1.002 175 N CB -1.518 36.938 38.487 -0.052 0.000 1.063 175 N HN 0.531 nan 8.380 nan 0.000 0.601 176 D N 1.843 122.214 120.400 -0.049 0.000 2.371 176 D HA 0.107 4.747 4.640 -0.000 0.000 0.256 176 D C 0.896 177.166 176.300 -0.050 0.000 1.193 176 D CA 0.368 54.343 54.000 -0.041 0.000 0.881 176 D CB 0.522 41.303 40.800 -0.031 0.000 1.143 176 D HN 0.163 nan 8.370 nan 0.000 0.473 177 E N 2.743 122.915 120.200 -0.047 0.000 2.489 177 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 177 E C 0.269 176.841 176.600 -0.045 0.000 1.057 177 E CA -0.015 56.355 56.400 -0.049 0.000 0.866 177 E CB 0.387 30.062 29.700 -0.042 0.000 0.916 177 E HN 0.318 nan 8.360 nan 0.000 0.500 178 R N 1.785 122.259 120.500 -0.044 0.000 2.543 178 R HA 0.006 4.346 4.340 -0.000 0.000 0.277 178 R C -0.105 176.157 176.300 -0.064 0.000 1.074 178 R CA -0.020 56.051 56.100 -0.049 0.000 1.076 178 R CB 0.338 30.613 30.300 -0.041 0.000 0.993 178 R HN 0.065 nan 8.270 nan 0.000 0.459 179 D N 0.520 120.869 120.400 -0.084 0.000 2.708 179 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 179 D C -0.145 176.105 176.300 -0.083 0.000 1.146 179 D CA 1.670 55.602 54.000 -0.113 0.000 0.662 179 D CB -1.081 39.632 40.800 -0.146 0.000 1.059 179 D HN 0.734 nan 8.370 nan 0.000 0.428 180 T N -4.084 110.432 114.554 -0.065 0.000 2.926 180 T HA 0.751 5.101 4.350 -0.000 0.000 0.289 180 T C 0.070 174.740 174.700 -0.049 0.000 1.054 180 T CA -0.407 61.652 62.100 -0.068 0.000 1.015 180 T CB 3.532 72.359 68.868 -0.068 0.000 1.167 180 T HN 0.060 nan 8.240 nan 0.000 0.526 181 T N -0.935 113.578 114.554 -0.068 0.000 2.647 181 T HA 0.644 4.994 4.350 -0.000 0.000 0.295 181 T C -1.359 173.353 174.700 0.021 0.000 1.126 181 T CA -0.443 61.646 62.100 -0.018 0.000 1.040 181 T CB 1.657 70.528 68.868 0.005 0.000 1.472 181 T HN 0.849 nan 8.240 nan 0.000 0.500 182 T N 2.087 116.690 114.554 0.082 0.000 2.876 182 T HA 0.507 4.857 4.350 -0.000 0.000 0.289 182 T C -1.987 172.828 174.700 0.192 0.000 1.014 182 T CA -1.332 60.859 62.100 0.153 0.000 0.986 182 T CB 1.799 70.729 68.868 0.104 0.000 1.021 182 T HN 0.301 nan 8.240 nan 0.000 0.458 183 P HA -0.140 nan 4.420 nan 0.000 0.216 183 P C 1.254 178.617 177.300 0.105 0.000 1.157 183 P CA 1.216 64.432 63.100 0.193 0.000 0.880 183 P CB 0.166 31.943 31.700 0.129 0.000 0.791 184 A N -0.482 122.391 122.820 0.088 0.000 1.898 184 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 184 A C 2.298 179.909 177.584 0.044 0.000 1.181 184 A CA 2.056 54.123 52.037 0.050 0.000 0.620 184 A CB -1.558 17.470 19.000 0.046 0.000 0.819 184 A HN 0.198 nan 8.150 nan 0.000 0.442 185 A N -0.974 121.881 122.820 0.058 0.000 1.873 185 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 185 A C 2.176 179.790 177.584 0.051 0.000 1.186 185 A CA 2.179 54.241 52.037 0.041 0.000 0.616 185 A CB -0.504 18.521 19.000 0.043 0.000 0.823 185 A HN 0.544 nan 8.150 nan 0.000 0.442 186 M N 0.486 120.143 119.600 0.095 0.000 2.117 186 M HA -0.028 4.452 4.480 -0.000 0.000 0.262 186 M C 2.096 178.440 176.300 0.074 0.000 1.065 186 M CA 1.676 57.046 55.300 0.117 0.000 1.114 186 M CB -0.774 31.961 32.600 0.225 0.000 1.361 186 M HN 0.372 nan 8.290 nan 0.000 0.408 187 A N -0.648 122.202 122.820 0.050 0.000 1.858 187 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 187 A C 2.295 179.887 177.584 0.013 0.000 1.190 187 A CA 2.748 54.795 52.037 0.016 0.000 0.617 187 A CB -1.739 17.254 19.000 -0.011 0.000 0.827 187 A HN 0.691 nan 8.150 nan 0.000 0.443 188 T N -3.399 111.160 114.554 0.008 0.000 2.833 188 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 188 T C 1.772 176.468 174.700 -0.007 0.000 1.054 188 T CA 2.139 64.236 62.100 -0.005 0.000 1.135 188 T CB -0.949 67.910 68.868 -0.015 0.000 0.869 188 T HN 0.308 nan 8.240 nan 0.000 0.466 189 T N 1.899 116.454 114.554 0.001 0.000 2.777 189 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 189 T C 1.754 176.471 174.700 0.028 0.000 1.040 189 T CA 1.070 63.170 62.100 -0.001 0.000 1.141 189 T CB -0.475 68.398 68.868 0.009 0.000 0.868 189 T HN 0.240 nan 8.240 nan 0.000 0.444 190 L N 1.580 122.829 121.223 0.044 0.000 2.046 190 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 190 L C 2.475 179.373 176.870 0.046 0.000 1.077 190 L CA 1.772 56.646 54.840 0.057 0.000 0.747 190 L CB -0.553 41.540 42.059 0.057 0.000 0.896 190 L HN 0.080 nan 8.230 nan 0.000 0.432 191 R N -0.362 120.155 120.500 0.030 0.000 2.081 191 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 191 R C 2.241 178.550 176.300 0.016 0.000 1.131 191 R CA 1.753 57.866 56.100 0.021 0.000 0.960 191 R CB -0.174 30.132 30.300 0.009 0.000 0.856 191 R HN 0.343 nan 8.270 nan 0.000 0.436 192 K N -0.052 120.352 120.400 0.007 0.000 2.211 192 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 192 K C 1.825 178.437 176.600 0.020 0.000 1.050 192 K CA 0.706 56.992 56.287 -0.001 0.000 0.945 192 K CB 0.011 32.495 32.500 -0.028 0.000 0.732 192 K HN 0.126 nan 8.250 nan 0.000 0.451 193 L N 0.398 121.646 121.223 0.042 0.000 2.179 193 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 193 L C 1.707 178.615 176.870 0.064 0.000 1.096 193 L CA 1.431 56.317 54.840 0.076 0.000 0.779 193 L CB -0.021 42.103 42.059 0.108 0.000 0.922 193 L HN 0.112 nan 8.230 nan 0.000 0.443 194 L N -2.018 119.235 121.223 0.050 0.000 2.513 194 L HA 0.066 4.406 4.340 -0.000 0.000 0.222 194 L C 1.728 178.609 176.870 0.018 0.000 1.096 194 L CA 1.097 55.962 54.840 0.041 0.000 0.857 194 L CB -0.316 41.773 42.059 0.050 0.000 1.026 194 L HN 0.379 nan 8.230 nan 0.000 0.469 195 T N -4.828 109.734 114.554 0.013 0.000 2.966 195 T HA 0.217 4.567 4.350 -0.000 0.000 0.254 195 T C 1.115 175.814 174.700 -0.001 0.000 0.961 195 T CA 0.399 62.499 62.100 -0.000 0.000 0.915 195 T CB 0.104 68.969 68.868 -0.005 0.000 1.186 195 T HN 0.113 nan 8.240 nan 0.000 0.505 196 G N 1.060 109.862 108.800 0.003 0.000 2.479 196 G HA2 0.368 4.328 3.960 -0.000 0.000 0.275 196 G HA3 0.368 4.328 3.960 -0.000 0.000 0.275 196 G C 0.341 175.243 174.900 0.003 0.000 1.421 196 G CA -0.289 44.811 45.100 -0.001 0.000 1.059 196 G HN 0.262 nan 8.290 nan 0.000 0.535 197 E N -0.546 119.656 120.200 0.004 0.000 2.501 197 E HA 0.063 4.413 4.350 -0.000 0.000 0.200 197 E C 2.064 178.675 176.600 0.018 0.000 1.016 197 E CA -0.537 55.868 56.400 0.008 0.000 0.921 197 E CB 0.537 30.239 29.700 0.003 0.000 1.034 197 E HN 0.261 nan 8.360 nan 0.000 0.468 198 L N 0.347 121.583 121.223 0.023 0.000 2.012 198 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 198 L C 0.714 177.626 176.870 0.070 0.000 1.073 198 L CA 1.743 56.608 54.840 0.042 0.000 0.748 198 L CB -0.092 41.990 42.059 0.039 0.000 0.891 198 L HN 0.014 nan 8.230 nan 0.000 0.431 199 L N -1.155 120.106 121.223 0.063 0.000 2.334 199 L HA 0.362 4.702 4.340 -0.000 0.000 0.270 199 L C 0.502 177.391 176.870 0.032 0.000 1.018 199 L CA -0.632 54.244 54.840 0.061 0.000 0.811 199 L CB 1.470 43.569 42.059 0.066 0.000 1.271 199 L HN 0.115 nan 8.230 nan 0.000 0.443 200 T N -1.769 112.798 114.554 0.022 0.000 2.766 200 T HA 0.062 4.412 4.350 -0.000 0.000 0.295 200 T C 1.165 175.862 174.700 -0.005 0.000 1.024 200 T CA -0.674 61.430 62.100 0.007 0.000 1.018 200 T CB 0.913 69.782 68.868 0.002 0.000 1.002 200 T HN 0.473 nan 8.240 nan 0.000 0.532 201 L N 0.971 122.187 121.223 -0.012 0.000 2.012 201 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 201 L C 2.699 179.549 176.870 -0.035 0.000 1.073 201 L CA 2.711 57.538 54.840 -0.022 0.000 0.748 201 L CB -1.946 40.099 42.059 -0.023 0.000 0.891 201 L HN 0.978 nan 8.230 nan 0.000 0.431 202 A N -1.190 121.607 122.820 -0.038 0.000 1.898 202 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 202 A C 2.416 179.951 177.584 -0.080 0.000 1.181 202 A CA 1.840 53.841 52.037 -0.059 0.000 0.620 202 A CB -0.629 18.340 19.000 -0.051 0.000 0.819 202 A HN 0.545 nan 8.150 nan 0.000 0.442 203 S N -1.049 114.619 115.700 -0.054 0.000 2.371 203 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 203 S C 2.079 176.648 174.600 -0.051 0.000 1.029 203 S CA 1.114 59.281 58.200 -0.055 0.000 0.978 203 S CB -0.294 62.903 63.200 -0.005 0.000 0.833 203 S HN 0.614 nan 8.310 nan 0.000 0.466 204 R N 0.887 121.372 120.500 -0.025 0.000 2.091 204 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 204 R C 2.487 178.767 176.300 -0.034 0.000 1.136 204 R CA 1.668 57.762 56.100 -0.010 0.000 0.959 204 R CB -0.228 30.068 30.300 -0.006 0.000 0.856 204 R HN 0.242 nan 8.270 nan 0.000 0.437 205 Q N 0.214 119.975 119.800 -0.065 0.000 2.123 205 Q HA -0.195 4.145 4.340 -0.000 0.000 0.199 205 Q C 1.880 177.786 176.000 -0.157 0.000 0.966 205 Q CA 1.844 57.597 55.803 -0.083 0.000 0.845 205 Q CB -0.095 28.593 28.738 -0.083 0.000 0.907 205 Q HN 0.240 nan 8.270 nan 0.000 0.439 206 Q N -0.512 119.136 119.800 -0.254 0.000 2.119 206 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 206 Q C 1.777 177.433 176.000 -0.574 0.000 0.972 206 Q CA 1.343 56.821 55.803 -0.541 0.000 0.847 206 Q CB -0.472 27.859 28.738 -0.678 0.000 0.903 206 Q HN 0.453 nan 8.270 nan 0.000 0.433 207 L N -0.051 121.050 121.223 -0.204 0.000 2.017 207 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 207 L C 2.197 179.139 176.870 0.120 0.000 1.073 207 L CA 1.756 56.651 54.840 0.093 0.000 0.745 207 L CB -0.670 41.468 42.059 0.131 0.000 0.894 207 L HN 0.476 nan 8.230 nan 0.000 0.432 208 I N -0.940 119.667 120.570 0.063 0.000 2.493 208 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 208 I C 1.623 177.812 176.117 0.120 0.000 1.160 208 I CA 1.128 62.502 61.300 0.124 0.000 1.445 208 I CB -0.201 37.884 38.000 0.141 0.000 1.086 208 I HN 0.335 nan 8.210 nan 0.000 0.433 209 D N 0.111 120.518 120.400 0.012 0.000 2.149 209 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 209 D C 1.855 178.192 176.300 0.061 0.000 0.972 209 D CA 0.976 54.970 54.000 -0.011 0.000 0.835 209 D CB -0.209 40.505 40.800 -0.144 0.000 0.966 209 D HN 0.436 nan 8.370 nan 0.000 0.476 210 W N 0.954 122.264 121.300 0.016 0.000 2.381 210 W HA 0.032 4.692 4.660 -0.000 0.000 0.301 210 W C 2.321 178.834 176.519 -0.011 0.000 1.205 210 W CA 0.429 57.773 57.345 -0.003 0.000 1.285 210 W CB -0.839 28.615 29.460 -0.010 0.000 1.133 210 W HN 0.051 nan 8.180 nan 0.000 0.521 211 M N -0.259 119.481 119.600 0.234 0.000 2.132 211 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 211 M C 1.984 178.310 176.300 0.044 0.000 1.065 211 M CA 1.810 57.182 55.300 0.121 0.000 1.122 211 M CB -0.754 31.915 32.600 0.115 0.000 1.365 211 M HN -0.040 nan 8.290 nan 0.000 0.411 212 E N 0.715 120.924 120.200 0.014 0.000 2.204 212 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 212 E C 1.404 177.963 176.600 -0.068 0.000 0.990 212 E CA 1.174 57.500 56.400 -0.123 0.000 0.821 212 E CB 0.076 29.670 29.700 -0.177 0.000 0.750 212 E HN 0.482 nan 8.360 nan 0.000 0.477 213 A N 1.116 123.947 122.820 0.018 0.000 2.302 213 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 213 A C 0.278 177.880 177.584 0.029 0.000 1.243 213 A CA -0.052 52.004 52.037 0.032 0.000 0.856 213 A CB -0.130 18.922 19.000 0.086 0.000 0.893 213 A HN 0.221 nan 8.150 nan 0.000 0.491 214 D N 0.703 121.112 120.400 0.016 0.000 2.520 214 D HA 0.001 4.641 4.640 -0.000 0.000 0.243 214 D C 0.786 177.089 176.300 0.005 0.000 1.160 214 D CA 0.496 54.502 54.000 0.011 0.000 0.877 214 D CB 0.731 41.532 40.800 0.001 0.000 1.150 214 D HN 0.110 nan 8.370 nan 0.000 0.494 215 K N 2.742 123.151 120.400 0.014 0.000 2.353 215 K HA 0.067 4.387 4.320 -0.000 0.000 0.195 215 K C 0.868 177.482 176.600 0.023 0.000 1.031 215 K CA 0.203 56.500 56.287 0.016 0.000 1.079 215 K CB 0.600 33.113 32.500 0.021 0.000 0.857 215 K HN 0.416 nan 8.250 nan 0.000 0.535 216 V N -2.417 117.515 119.914 0.029 0.000 2.915 216 V HA 0.568 4.688 4.120 -0.000 0.000 0.364 216 V C 0.517 176.620 176.094 0.016 0.000 1.354 216 V CA -0.254 62.066 62.300 0.034 0.000 1.213 216 V CB 0.357 32.222 31.823 0.071 0.000 1.268 216 V HN 0.008 nan 8.190 nan 0.000 0.557 217 A N -0.125 122.698 122.820 0.005 0.000 2.610 217 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 217 A C 1.633 179.209 177.584 -0.012 0.000 1.001 217 A CA 0.463 52.497 52.037 -0.004 0.000 1.004 217 A CB 0.042 19.038 19.000 -0.006 0.000 1.220 217 A HN 0.682 nan 8.150 nan 0.000 0.507 218 G N 1.992 110.786 108.800 -0.011 0.000 2.459 218 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 218 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 218 G C -0.013 174.875 174.900 -0.020 0.000 1.183 218 G CA 1.460 46.550 45.100 -0.017 0.000 0.776 218 G HN 0.494 nan 8.290 nan 0.000 0.552 219 P HA 0.148 nan 4.420 nan 0.000 0.249 219 P C 0.906 178.195 177.300 -0.019 0.000 1.241 219 P CA 0.287 63.376 63.100 -0.019 0.000 0.781 219 P CB 0.133 31.824 31.700 -0.015 0.000 1.088 220 L N -1.083 120.128 121.223 -0.019 0.000 2.630 220 L HA 0.227 4.567 4.340 -0.000 0.000 0.170 220 L C 2.492 179.349 176.870 -0.022 0.000 1.724 220 L CA -0.617 54.212 54.840 -0.018 0.000 3.098 220 L CB -1.055 40.995 42.059 -0.015 0.000 2.970 220 L HN -0.249 nan 8.230 nan 0.000 0.834 221 L N -0.188 121.025 121.223 -0.018 0.000 2.127 221 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 221 L C 2.799 179.643 176.870 -0.042 0.000 1.089 221 L CA 1.228 56.057 54.840 -0.018 0.000 0.757 221 L CB -0.517 41.544 42.059 0.004 0.000 0.899 221 L HN 0.415 nan 8.230 nan 0.000 0.434 222 R N 0.044 120.520 120.500 -0.041 0.000 2.081 222 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 222 R C 2.504 178.765 176.300 -0.064 0.000 1.131 222 R CA 1.654 57.722 56.100 -0.053 0.000 0.960 222 R CB -0.422 29.852 30.300 -0.044 0.000 0.856 222 R HN 0.443 nan 8.270 nan 0.000 0.436 223 S N -0.274 115.393 115.700 -0.055 0.000 2.547 223 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 223 S C 1.591 176.144 174.600 -0.077 0.000 0.980 223 S CA 0.903 59.069 58.200 -0.057 0.000 0.941 223 S CB 0.304 63.478 63.200 -0.043 0.000 0.763 223 S HN 0.350 nan 8.310 nan 0.000 0.532 224 A N -0.120 122.642 122.820 -0.098 0.000 2.382 224 A HA 0.565 4.885 4.320 -0.000 0.000 0.228 224 A C 0.367 177.820 177.584 -0.218 0.000 1.217 224 A CA -0.430 51.527 52.037 -0.134 0.000 0.923 224 A CB 0.010 18.943 19.000 -0.112 0.000 0.979 224 A HN 0.458 nan 8.150 nan 0.000 0.515 225 L N 2.928 124.026 121.223 -0.208 0.000 2.313 225 L HA 0.372 4.712 4.340 -0.000 0.000 0.282 225 L C -2.039 174.661 176.870 -0.282 0.000 1.092 225 L CA -1.637 53.020 54.840 -0.305 0.000 0.831 225 L CB 0.580 42.538 42.059 -0.167 0.000 1.159 225 L HN 0.118 nan 8.230 nan 0.000 0.442 226 P HA 0.248 nan 4.420 nan 0.000 0.276 226 P C -1.082 176.199 177.300 -0.032 0.000 1.244 226 P CA -0.674 62.286 63.100 -0.233 0.000 0.801 226 P CB 0.910 32.438 31.700 -0.287 0.000 1.006 227 A N 0.802 123.635 122.820 0.021 0.000 2.540 227 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 227 A C 1.416 179.093 177.584 0.155 0.000 1.061 227 A CA 0.898 52.975 52.037 0.068 0.000 0.758 227 A CB -1.345 17.676 19.000 0.034 0.000 0.991 227 A HN 0.936 nan 8.150 nan 0.000 0.502 228 G N 0.439 109.324 108.800 0.140 0.000 2.213 228 G HA2 -0.218 3.743 3.960 -0.000 0.000 0.226 228 G HA3 -0.218 3.743 3.960 -0.000 0.000 0.226 228 G C -0.092 174.883 174.900 0.125 0.000 0.992 228 G CA 0.150 45.320 45.100 0.117 0.000 0.632 228 G HN 0.749 nan 8.290 nan 0.000 0.511 229 W N 0.390 121.657 121.300 -0.056 0.000 2.375 229 W HA 0.747 5.407 4.660 -0.000 0.000 0.336 229 W C 0.205 176.732 176.519 0.012 0.000 1.160 229 W CA -1.076 56.233 57.345 -0.061 0.000 1.266 229 W CB 0.578 29.961 29.460 -0.128 0.000 1.195 229 W HN 0.109 nan 8.180 nan 0.000 0.599 230 F N 4.769 124.769 119.950 0.084 0.000 2.421 230 F HA 0.692 5.219 4.527 -0.000 0.000 0.337 230 F C -0.819 175.037 175.800 0.093 0.000 1.105 230 F CA -1.476 56.555 58.000 0.053 0.000 1.049 230 F CB 0.512 39.506 39.000 -0.009 0.000 1.139 230 F HN 0.178 nan 8.300 nan 0.000 0.479 231 I N 4.973 125.217 120.570 -0.543 0.000 2.680 231 I HA 0.654 4.824 4.170 -0.000 0.000 0.291 231 I C -1.858 173.970 176.117 -0.482 0.000 1.244 231 I CA -0.555 60.584 61.300 -0.268 0.000 1.042 231 I CB 1.645 39.602 38.000 -0.072 0.000 1.277 231 I HN 0.817 nan 8.210 nan 0.000 0.423 232 A N 5.583 128.302 122.820 -0.167 0.000 2.332 232 A HA 0.788 5.108 4.320 -0.000 0.000 0.300 232 A C -1.494 176.106 177.584 0.026 0.000 1.153 232 A CA -0.394 51.603 52.037 -0.067 0.000 0.764 232 A CB 0.918 19.994 19.000 0.127 0.000 1.174 232 A HN 0.735 nan 8.150 nan 0.000 0.467 233 D N 0.898 121.301 120.400 0.005 0.000 2.664 233 D HA 0.781 5.421 4.640 -0.000 0.000 0.292 233 D C -0.978 175.331 176.300 0.014 0.000 1.214 233 D CA -0.668 53.341 54.000 0.015 0.000 0.932 233 D CB 1.047 41.846 40.800 -0.000 0.000 1.420 233 D HN 0.251 nan 8.370 nan 0.000 0.471 234 K N -0.379 120.026 120.400 0.008 0.000 2.565 234 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 234 K C -1.443 175.160 176.600 0.005 0.000 0.956 234 K CA -0.384 55.908 56.287 0.008 0.000 0.809 234 K CB 1.659 34.165 32.500 0.010 0.000 1.267 234 K HN 0.670 nan 8.250 nan 0.000 0.438 235 S N 1.196 116.904 115.700 0.014 0.000 2.689 235 S HA 0.963 5.433 4.470 -0.000 0.000 0.306 235 S C -0.127 174.507 174.600 0.057 0.000 1.104 235 S CA -0.505 57.707 58.200 0.020 0.000 0.973 235 S CB 1.825 65.031 63.200 0.009 0.000 1.121 235 S HN 0.790 nan 8.310 nan 0.000 0.523 236 G N -0.811 108.036 108.800 0.078 0.000 2.742 236 G HA2 0.764 4.724 3.960 -0.000 0.000 0.296 236 G HA3 0.764 4.724 3.960 -0.000 0.000 0.296 236 G C -1.394 173.564 174.900 0.098 0.000 1.436 236 G CA -0.400 44.766 45.100 0.111 0.000 0.928 236 G HN 1.300 nan 8.290 nan 0.000 0.520 237 A N 0.476 123.343 122.820 0.078 0.000 2.520 237 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 237 A C 0.070 177.687 177.584 0.055 0.000 1.051 237 A CA 0.107 52.179 52.037 0.060 0.000 0.690 237 A CB 1.601 20.614 19.000 0.022 0.000 1.281 237 A HN 2.039 nan 8.150 nan 0.000 0.402 241 R N 1.219 121.736 120.500 0.028 0.000 2.752 241 R HA 0.320 4.660 4.340 -0.000 0.000 0.279 241 R C 0.987 177.310 176.300 0.038 0.000 1.212 241 R CA 0.574 56.692 56.100 0.030 0.000 1.169 241 R CB 0.116 30.434 30.300 0.029 0.000 1.286 241 R HN 0.243 nan 8.270 nan 0.000 0.564 242 G N 0.490 109.312 108.800 0.038 0.000 2.184 242 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 242 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 242 G C 0.212 175.150 174.900 0.064 0.000 0.975 242 G CA 0.312 45.438 45.100 0.044 0.000 0.642 242 G HN 0.390 nan 8.290 nan 0.000 0.536 243 S N -0.100 115.646 115.700 0.077 0.000 2.564 243 S HA 0.625 5.095 4.470 -0.000 0.000 0.278 243 S C 0.327 174.993 174.600 0.110 0.000 1.333 243 S CA 0.257 58.524 58.200 0.112 0.000 1.048 243 S CB 1.792 65.067 63.200 0.124 0.000 0.900 243 S HN 0.828 nan 8.310 nan 0.000 0.505 244 R N 0.743 121.322 120.500 0.132 0.000 2.651 244 R HA 0.704 5.044 4.340 -0.000 0.000 0.278 244 R C -0.581 175.804 176.300 0.141 0.000 1.010 244 R CA -0.285 55.881 56.100 0.110 0.000 0.896 244 R CB 1.420 31.758 30.300 0.064 0.000 1.211 244 R HN 0.803 nan 8.270 nan 0.000 0.456 245 G N 2.381 111.249 108.800 0.112 0.000 2.690 245 G HA2 0.704 4.664 3.960 -0.000 0.000 0.291 245 G HA3 0.704 4.664 3.960 -0.000 0.000 0.291 245 G C -1.721 173.105 174.900 -0.123 0.000 1.403 245 G CA -0.610 44.489 45.100 -0.001 0.000 0.864 245 G HN 0.686 nan 8.290 nan 0.000 0.480 246 I N 0.554 120.920 120.570 -0.340 0.000 2.741 246 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 246 I C -1.401 174.560 176.117 -0.260 0.000 1.482 246 I CA -1.171 60.008 61.300 -0.202 0.000 1.050 246 I CB 1.879 39.814 38.000 -0.109 0.000 1.388 246 I HN 0.689 nan 8.210 nan 0.000 0.428 247 I N 4.808 125.295 120.570 -0.139 0.000 2.530 247 I HA 1.011 5.181 4.170 -0.000 0.000 0.297 247 I C -0.740 175.361 176.117 -0.026 0.000 1.011 247 I CA -0.399 60.844 61.300 -0.095 0.000 1.107 247 I CB 1.877 39.858 38.000 -0.030 0.000 1.285 247 I HN 0.650 nan 8.210 nan 0.000 0.436 248 A N 4.005 126.825 122.820 0.000 0.000 2.604 248 A HA 0.879 5.199 4.320 -0.000 0.000 0.295 248 A C -1.346 176.301 177.584 0.105 0.000 1.067 248 A CA -0.489 51.581 52.037 0.054 0.000 0.683 248 A CB 1.595 20.625 19.000 0.051 0.000 1.281 248 A HN 1.288 nan 8.150 nan 0.000 0.407 249 A N 1.519 124.439 122.820 0.167 0.000 2.291 249 A HA 0.770 5.090 4.320 -0.000 0.000 0.311 249 A C -0.380 177.412 177.584 0.346 0.000 1.224 249 A CA -0.298 51.878 52.037 0.231 0.000 0.821 249 A CB 0.112 19.253 19.000 0.235 0.000 1.172 249 A HN 2.074 nan 8.150 nan 0.000 0.494 250 L N 0.343 121.786 121.223 0.367 0.000 2.397 250 L HA 1.103 5.443 4.340 -0.000 0.000 0.251 250 L C -0.153 176.944 176.870 0.377 0.000 1.064 250 L CA -0.730 54.367 54.840 0.428 0.000 0.859 250 L CB 2.006 44.283 42.059 0.363 0.000 1.468 250 L HN 1.185 nan 8.230 nan 0.000 0.411 251 G N -0.204 108.713 108.800 0.195 0.000 2.338 251 G HA2 0.492 4.452 3.960 -0.000 0.000 0.295 251 G HA3 0.492 4.452 3.960 -0.000 0.000 0.295 251 G C -3.454 170.940 174.900 -0.843 0.000 1.461 251 G CA -0.551 44.373 45.100 -0.293 0.000 0.817 251 G HN 0.568 nan 8.290 nan 0.000 0.556 255 G N 1.327 110.048 108.800 -0.132 0.000 2.180 255 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 255 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 255 G C 0.235 175.141 174.900 0.010 0.000 0.989 255 G CA 0.760 45.871 45.100 0.018 0.000 0.692 255 G HN 0.332 nan 8.290 nan 0.000 0.526 256 K N 0.516 120.832 120.400 -0.141 0.000 2.422 256 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 256 K C -2.822 173.568 176.600 -0.350 0.000 0.933 256 K CA -2.088 53.988 56.287 -0.352 0.000 0.798 256 K CB 3.304 35.644 32.500 -0.266 0.000 1.238 256 K HN -0.012 nan 8.250 nan 0.000 0.428 257 P HA 0.039 nan 4.420 nan 0.000 0.280 257 P C -0.184 177.071 177.300 -0.076 0.000 1.244 257 P CA -0.176 62.805 63.100 -0.198 0.000 0.784 257 P CB 1.127 32.661 31.700 -0.276 0.000 0.913 258 S N 2.032 117.791 115.700 0.100 0.000 2.817 258 S HA 0.263 4.733 4.470 -0.000 0.000 0.262 258 S C 0.401 175.113 174.600 0.185 0.000 1.051 258 S CA -0.476 57.798 58.200 0.122 0.000 1.185 258 S CB 0.366 63.657 63.200 0.152 0.000 1.152 258 S HN 0.509 nan 8.310 nan 0.000 0.653 259 R N 0.485 121.136 120.500 0.252 0.000 2.643 259 R HA 0.556 4.896 4.340 -0.000 0.000 0.269 259 R C -1.973 174.432 176.300 0.175 0.000 1.037 259 R CA -0.666 55.548 56.100 0.190 0.000 0.894 259 R CB 1.149 31.563 30.300 0.189 0.000 1.238 259 R HN 0.200 nan 8.270 nan 0.000 0.459 260 I N 3.882 124.499 120.570 0.079 0.000 2.412 260 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 260 I C -0.441 175.672 176.117 -0.007 0.000 0.987 260 I CA -0.755 60.576 61.300 0.051 0.000 1.180 260 I CB 1.779 39.791 38.000 0.020 0.000 1.340 260 I HN 0.309 nan 8.210 nan 0.000 0.455 261 V N 6.722 126.622 119.914 -0.023 0.000 2.623 261 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 261 V C -0.319 175.667 176.094 -0.179 0.000 1.054 261 V CA -0.654 61.566 62.300 -0.133 0.000 0.882 261 V CB 2.654 34.448 31.823 -0.048 0.000 1.002 261 V HN 0.435 nan 8.190 nan 0.000 0.424 262 V N 6.218 125.955 119.914 -0.295 0.000 2.588 262 V HA 0.616 4.736 4.120 -0.000 0.000 0.304 262 V C -0.519 175.348 176.094 -0.378 0.000 1.042 262 V CA -0.399 61.717 62.300 -0.306 0.000 0.877 262 V CB 1.960 33.665 31.823 -0.196 0.000 0.996 262 V HN 0.722 nan 8.190 nan 0.000 0.425 263 I N 4.887 125.190 120.570 -0.445 0.000 2.569 263 I HA 0.580 4.750 4.170 -0.000 0.000 0.290 263 I C -1.506 174.283 176.117 -0.547 0.000 1.088 263 I CA -0.595 60.522 61.300 -0.305 0.000 1.047 263 I CB 2.211 40.176 38.000 -0.058 0.000 1.237 263 I HN 0.465 nan 8.210 nan 0.000 0.421 264 Y N 2.577 122.707 120.300 -0.284 0.000 2.524 264 Y HA 0.636 5.186 4.550 0.000 0.000 0.347 264 Y C 0.206 175.885 175.900 -0.367 0.000 1.005 264 Y CA -0.902 56.963 58.100 -0.391 0.000 1.025 264 Y CB 2.549 40.583 38.460 -0.709 0.000 1.275 264 Y HN 0.561 nan 8.280 nan 0.000 0.460 265 T N -3.232 111.404 114.554 0.136 0.000 2.906 265 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 265 T C 0.409 175.328 174.700 0.366 0.000 1.061 265 T CA -0.475 61.768 62.100 0.238 0.000 1.000 265 T CB 1.456 70.417 68.868 0.155 0.000 1.103 265 T HN 0.674 nan 8.240 nan 0.000 0.486 266 T N -0.942 113.829 114.554 0.362 0.000 3.252 266 T HA 0.498 4.848 4.350 -0.000 0.000 0.250 266 T C 1.190 175.976 174.700 0.142 0.000 1.123 266 T CA 0.116 62.361 62.100 0.242 0.000 1.006 266 T CB -1.184 67.775 68.868 0.152 0.000 0.992 266 T HN 1.974 nan 8.240 nan 0.000 0.547 267 G N 0.701 109.582 108.800 0.135 0.000 2.879 267 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 267 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 267 G C -0.393 174.550 174.900 0.071 0.000 1.115 267 G CA -0.463 44.691 45.100 0.090 0.000 0.770 267 G HN 1.517 nan 8.290 nan 0.000 0.601 268 S N 0.323 116.057 115.700 0.056 0.000 2.688 268 S HA 0.691 5.161 4.470 -0.000 0.000 0.275 268 S C 0.363 174.983 174.600 0.033 0.000 1.175 268 S CA -0.092 58.135 58.200 0.045 0.000 0.818 268 S CB 1.718 64.946 63.200 0.047 0.000 1.157 268 S HN 0.903 nan 8.310 nan 0.000 0.482 269 Q N 0.130 119.946 119.800 0.027 0.000 2.319 269 Q HA 0.433 4.773 4.340 -0.000 0.000 0.202 269 Q C 0.685 176.695 176.000 0.018 0.000 0.896 269 Q CA 0.124 55.939 55.803 0.020 0.000 0.942 269 Q CB 0.407 29.155 28.738 0.017 0.000 1.083 269 Q HN 0.790 nan 8.270 nan 0.000 0.510 270 A N 1.631 124.463 122.820 0.020 0.000 2.466 270 A HA 0.215 4.535 4.320 -0.000 0.000 0.238 270 A C 0.706 178.298 177.584 0.013 0.000 1.074 270 A CA -0.173 51.873 52.037 0.016 0.000 0.774 270 A CB 0.104 19.115 19.000 0.018 0.000 1.015 270 A HN 0.334 nan 8.150 nan 0.000 0.498 271 T N 0.341 114.900 114.554 0.008 0.000 2.855 271 T HA 0.175 4.525 4.350 -0.000 0.000 0.314 271 T C 1.106 175.809 174.700 0.005 0.000 1.077 271 T CA 0.506 62.609 62.100 0.005 0.000 1.095 271 T CB 0.233 69.102 68.868 0.002 0.000 0.987 271 T HN 0.678 nan 8.240 nan 0.000 0.546 272 M N 1.180 120.781 119.600 0.002 0.000 2.106 272 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 272 M C 1.531 177.830 176.300 -0.001 0.000 1.068 272 M CA 1.805 57.105 55.300 -0.000 0.000 1.100 272 M CB -1.206 31.390 32.600 -0.007 0.000 1.351 272 M HN 0.739 nan 8.290 nan 0.000 0.404 273 D N -0.424 119.974 120.400 -0.003 0.000 2.144 273 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 273 D C 1.953 178.252 176.300 -0.003 0.000 0.984 273 D CA 1.477 55.474 54.000 -0.005 0.000 0.834 273 D CB -0.305 40.492 40.800 -0.006 0.000 0.955 273 D HN 0.491 nan 8.370 nan 0.000 0.465 274 E N 0.903 121.102 120.200 -0.000 0.000 2.106 274 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 274 E C 2.012 178.614 176.600 0.004 0.000 0.984 274 E CA 0.895 57.295 56.400 0.001 0.000 0.806 274 E CB 0.047 29.750 29.700 0.003 0.000 0.750 274 E HN -0.016 nan 8.360 nan 0.000 0.458 275 R N 0.495 121.000 120.500 0.008 0.000 2.083 275 R HA -0.041 4.299 4.340 -0.000 0.000 0.237 275 R C 2.081 178.386 176.300 0.008 0.000 1.137 275 R CA 1.682 57.791 56.100 0.014 0.000 0.951 275 R CB -0.483 29.829 30.300 0.020 0.000 0.851 275 R HN 0.228 nan 8.270 nan 0.000 0.434 276 N N 0.160 118.862 118.700 0.002 0.000 2.069 276 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 276 N C 1.691 177.197 175.510 -0.007 0.000 1.031 276 N CA 1.199 54.247 53.050 -0.003 0.000 0.852 276 N CB -0.343 38.140 38.487 -0.007 0.000 1.018 276 N HN 0.178 nan 8.380 nan 0.000 0.423 277 R N 0.847 121.342 120.500 -0.009 0.000 2.119 277 R HA -0.146 4.194 4.340 -0.000 0.000 0.246 277 R C 1.897 178.189 176.300 -0.014 0.000 1.146 277 R CA 1.406 57.498 56.100 -0.013 0.000 0.962 277 R CB 0.056 30.349 30.300 -0.012 0.000 0.863 277 R HN 0.231 nan 8.270 nan 0.000 0.442 278 Q N 0.084 119.879 119.800 -0.009 0.000 2.124 278 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 278 Q C 2.109 178.101 176.000 -0.013 0.000 0.977 278 Q CA 1.065 56.860 55.803 -0.012 0.000 0.850 278 Q CB -0.126 28.610 28.738 -0.004 0.000 0.901 278 Q HN 0.406 nan 8.270 nan 0.000 0.429 279 I N 0.502 121.069 120.570 -0.005 0.000 2.202 279 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 279 I C 2.263 178.378 176.117 -0.004 0.000 1.091 279 I CA 1.176 62.477 61.300 0.001 0.000 1.368 279 I CB -1.498 36.503 38.000 0.001 0.000 1.058 279 I HN 0.029 nan 8.210 nan 0.000 0.410 280 A N 0.617 123.429 122.820 -0.014 0.000 1.883 280 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 280 A C 2.250 179.817 177.584 -0.028 0.000 1.186 280 A CA 1.754 53.777 52.037 -0.024 0.000 0.624 280 A CB -0.706 18.276 19.000 -0.029 0.000 0.822 280 A HN 0.486 nan 8.150 nan 0.000 0.444 281 E N -0.507 119.676 120.200 -0.028 0.000 2.153 281 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 281 E C 1.875 178.454 176.600 -0.035 0.000 0.988 281 E CA 1.041 57.421 56.400 -0.034 0.000 0.811 281 E CB -0.264 29.416 29.700 -0.034 0.000 0.746 281 E HN 0.723 nan 8.360 nan 0.000 0.466 282 I N 0.667 121.215 120.570 -0.035 0.000 2.252 282 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 282 I C 2.565 178.688 176.117 0.009 0.000 1.102 282 I CA 1.139 62.409 61.300 -0.051 0.000 1.385 282 I CB -0.559 37.409 38.000 -0.054 0.000 1.064 282 I HN 0.156 nan 8.210 nan 0.000 0.414 283 G N 0.635 109.451 108.800 0.026 0.000 2.421 283 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 283 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 283 G C 1.885 176.781 174.900 -0.007 0.000 1.171 283 G CA 0.855 45.977 45.100 0.036 0.000 0.775 283 G HN 0.487 nan 8.290 nan 0.000 0.543 284 A N 0.573 123.368 122.820 -0.041 0.000 1.908 284 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 284 A C 2.654 180.212 177.584 -0.043 0.000 1.181 284 A CA 2.517 54.512 52.037 -0.070 0.000 0.627 284 A CB -0.815 18.145 19.000 -0.066 0.000 0.818 284 A HN 0.477 nan 8.150 nan 0.000 0.445 285 S N -0.913 114.790 115.700 0.004 0.000 2.383 285 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 285 S C 1.926 176.606 174.600 0.134 0.000 1.026 285 S CA 1.322 59.566 58.200 0.073 0.000 0.981 285 S CB -0.458 62.780 63.200 0.063 0.000 0.818 285 S HN 0.553 nan 8.310 nan 0.000 0.472 286 L N 1.586 122.886 121.223 0.128 0.000 2.046 286 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 286 L C 1.948 178.999 176.870 0.302 0.000 1.077 286 L CA 1.713 56.689 54.840 0.227 0.000 0.747 286 L CB -0.583 41.638 42.059 0.270 0.000 0.896 286 L HN 0.293 nan 8.230 nan 0.000 0.432 287 I N -0.001 120.649 120.570 0.133 0.000 2.133 287 I HA -0.259 3.911 4.170 -0.000 0.000 0.238 287 I C 2.505 178.662 176.117 0.067 0.000 1.074 287 I CA 1.513 62.821 61.300 0.013 0.000 1.342 287 I CB -1.396 36.380 38.000 -0.373 0.000 1.053 287 I HN 0.417 nan 8.210 nan 0.000 0.404 288 K N 0.326 120.678 120.400 -0.080 0.000 2.089 288 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 288 K C 1.527 177.937 176.600 -0.316 0.000 1.048 288 K CA 1.649 57.795 56.287 -0.234 0.000 0.926 288 K CB -0.082 32.183 32.500 -0.390 0.000 0.714 288 K HN 0.457 nan 8.250 nan 0.000 0.448 289 H N -1.213 117.850 119.070 -0.013 0.000 2.505 289 H HA -0.017 4.539 4.556 0.000 0.000 0.289 289 H C 0.364 175.733 175.328 0.068 0.000 1.052 289 H CA -0.434 55.540 56.048 -0.124 0.000 1.156 289 H CB -0.281 29.163 29.762 -0.529 0.000 1.507 289 H HN 0.326 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.367 121.300 0.112 0.000 2.388 290 W HA 0.000 4.660 4.660 0.000 0.000 0.303 290 W CA 0.000 57.456 57.345 0.186 0.000 1.226 290 W CB 0.000 29.649 29.460 0.315 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535