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 2b5r_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVYN SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 0.000 175.276 175.328 -0.087 0.000 0.993 26 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 26 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 27 P HA -0.189 nan 4.420 nan 0.000 0.218 27 P C 1.317 178.576 177.300 -0.069 0.000 1.152 27 P CA 1.268 64.253 63.100 -0.192 0.000 0.857 27 P CB 0.430 31.964 31.700 -0.277 0.000 0.787 28 E N -1.073 119.170 120.200 0.071 0.000 2.110 28 E HA -0.121 4.176 4.350 -0.090 0.000 0.193 28 E C 1.930 178.476 176.600 -0.090 0.000 0.988 28 E CA 1.394 57.744 56.400 -0.083 0.000 0.804 28 E CB -1.077 28.366 29.700 -0.428 0.000 0.745 28 E HN 0.291 nan 8.360 nan 0.000 0.458 29 T N 1.687 116.210 114.554 -0.052 0.000 2.821 29 T HA -0.132 4.164 4.350 -0.090 0.000 0.267 29 T C 1.882 176.464 174.700 -0.196 0.000 1.046 29 T CA 0.583 62.635 62.100 -0.081 0.000 1.139 29 T CB -0.221 68.642 68.868 -0.008 0.000 0.871 29 T HN 0.012 nan 8.240 nan 0.000 0.454 30 L N 1.339 122.476 121.223 -0.144 0.000 2.079 30 L HA -0.070 4.216 4.340 -0.090 0.000 0.210 30 L C 2.467 179.196 176.870 -0.235 0.000 1.081 30 L CA 1.348 56.077 54.840 -0.185 0.000 0.752 30 L CB -0.739 41.275 42.059 -0.075 0.000 0.896 30 L HN 0.101 nan 8.230 nan 0.000 0.433 31 V N -0.506 119.313 119.914 -0.158 0.000 2.332 31 V HA -0.309 3.757 4.120 -0.090 0.000 0.248 31 V C 2.591 178.584 176.094 -0.169 0.000 1.055 31 V CA 1.986 64.201 62.300 -0.142 0.000 1.038 31 V CB -0.694 31.077 31.823 -0.086 0.000 0.651 31 V HN 0.443 nan 8.190 nan 0.000 0.450 32 K N 0.387 120.684 120.400 -0.171 0.000 2.103 32 K HA -0.058 4.209 4.320 -0.090 0.000 0.204 32 K C 1.845 178.309 176.600 -0.226 0.000 1.052 32 K CA 1.407 57.597 56.287 -0.162 0.000 0.945 32 K CB -0.619 31.801 32.500 -0.134 0.000 0.722 32 K HN 0.263 nan 8.250 nan 0.000 0.443 33 V N 1.268 120.978 119.914 -0.340 0.000 2.343 33 V HA -0.231 3.836 4.120 -0.090 0.000 0.247 33 V C 2.345 178.179 176.094 -0.432 0.000 1.051 33 V CA 2.162 64.215 62.300 -0.412 0.000 1.036 33 V CB -0.543 30.942 31.823 -0.564 0.000 0.654 33 V HN 0.399 nan 8.190 nan 0.000 0.451 34 K N 1.108 121.201 120.400 -0.512 0.000 2.057 34 K HA -0.210 4.057 4.320 -0.090 0.000 0.206 34 K C 1.805 178.294 176.600 -0.186 0.000 1.050 34 K CA 2.133 58.161 56.287 -0.430 0.000 0.935 34 K CB -0.710 31.582 32.500 -0.347 0.000 0.715 34 K HN 0.462 nan 8.250 nan 0.000 0.439 35 D N -0.124 120.184 120.400 -0.153 0.000 2.123 35 D HA -0.142 4.444 4.640 -0.090 0.000 0.196 35 D C 1.672 177.932 176.300 -0.067 0.000 0.992 35 D CA 1.791 55.738 54.000 -0.087 0.000 0.833 35 D CB -0.324 40.428 40.800 -0.080 0.000 0.954 35 D HN 0.311 nan 8.370 nan 0.000 0.455 36 A N 0.297 123.065 122.820 -0.088 0.000 1.908 36 A HA -0.237 4.030 4.320 -0.090 0.000 0.218 36 A C 2.201 179.783 177.584 -0.005 0.000 1.181 36 A CA 2.004 54.012 52.037 -0.048 0.000 0.627 36 A CB -0.895 18.067 19.000 -0.063 0.000 0.818 36 A HN 0.471 nan 8.150 nan 0.000 0.445 37 E N -0.249 119.953 120.200 0.003 0.000 2.077 37 E HA -0.237 4.059 4.350 -0.090 0.000 0.193 37 E C 1.293 177.927 176.600 0.057 0.000 0.989 37 E CA 1.439 57.883 56.400 0.073 0.000 0.800 37 E CB -0.120 29.666 29.700 0.144 0.000 0.746 37 E HN 0.565 nan 8.360 nan 0.000 0.452 38 D N 0.328 120.745 120.400 0.028 0.000 2.117 38 D HA -0.163 4.423 4.640 -0.090 0.000 0.197 38 D C 2.025 178.337 176.300 0.021 0.000 0.987 38 D CA 0.965 54.981 54.000 0.026 0.000 0.829 38 D CB -0.263 40.542 40.800 0.009 0.000 0.961 38 D HN 0.341 nan 8.370 nan 0.000 0.460 39 Q N -0.069 119.738 119.800 0.011 0.000 2.079 39 Q HA -0.022 4.264 4.340 -0.090 0.000 0.200 39 Q C 2.433 178.445 176.000 0.021 0.000 0.974 39 Q CA 0.671 56.481 55.803 0.010 0.000 0.840 39 Q CB 0.006 28.744 28.738 0.000 0.000 0.898 39 Q HN 0.327 nan 8.270 nan 0.000 0.430 40 L N -0.853 120.389 121.223 0.031 0.000 2.313 40 L HA 0.064 4.351 4.340 -0.090 0.000 0.214 40 L C 1.153 178.053 176.870 0.049 0.000 1.119 40 L CA 0.507 55.372 54.840 0.042 0.000 0.809 40 L CB -0.270 41.823 42.059 0.056 0.000 0.933 40 L HN 0.394 nan 8.230 nan 0.000 0.449 41 G N 0.636 109.467 108.800 0.051 0.000 2.246 41 G HA2 -0.091 3.816 3.960 -0.090 0.000 0.273 41 G HA3 -0.091 3.816 3.960 -0.090 0.000 0.273 41 G C 0.021 174.961 174.900 0.068 0.000 1.055 41 G CA 0.242 45.374 45.100 0.053 0.000 0.851 41 G HN 0.650 nan 8.290 nan 0.000 0.500 42 A N -0.885 121.989 122.820 0.091 0.000 2.604 42 A HA 0.826 5.092 4.320 -0.090 0.000 0.295 42 A C 0.078 177.764 177.584 0.169 0.000 1.067 42 A CA -0.642 51.465 52.037 0.116 0.000 0.683 42 A CB 0.998 20.070 19.000 0.119 0.000 1.281 42 A HN 0.530 nan 8.150 nan 0.000 0.407 43 R N 0.143 120.764 120.500 0.202 0.000 2.590 43 R HA 0.441 4.727 4.340 -0.090 0.000 0.274 43 R C -0.872 175.695 176.300 0.444 0.000 1.061 43 R CA 0.047 56.325 56.100 0.298 0.000 1.081 43 R CB 0.722 31.152 30.300 0.217 0.000 0.984 43 R HN 0.429 nan 8.270 nan 0.000 0.448 44 V N 1.513 121.700 119.914 0.456 0.000 2.656 44 V HA 0.517 4.583 4.120 -0.090 0.000 0.307 44 V C 0.337 176.648 176.094 0.362 0.000 1.051 44 V CA -0.785 61.711 62.300 0.328 0.000 0.893 44 V CB 2.099 34.058 31.823 0.226 0.000 0.999 44 V HN 0.955 nan 8.190 nan 0.000 0.426 45 G N 2.379 111.120 108.800 -0.098 0.000 2.452 45 G HA2 0.657 4.563 3.960 -0.090 0.000 0.324 45 G HA3 0.657 4.563 3.960 -0.090 0.000 0.324 45 G C -2.018 172.946 174.900 0.106 0.000 1.214 45 G CA -0.500 44.572 45.100 -0.046 0.000 0.947 45 G HN 0.628 nan 8.290 nan 0.000 0.478 46 Y N 1.942 122.294 120.300 0.087 0.000 2.479 46 Y HA 0.664 5.160 4.550 -0.090 0.000 0.338 46 Y C -1.499 174.444 175.900 0.071 0.000 1.055 46 Y CA -1.403 56.735 58.100 0.063 0.000 1.023 46 Y CB 1.665 40.189 38.460 0.106 0.000 1.287 46 Y HN 0.407 nan 8.280 nan 0.000 0.447 47 I N 4.987 125.181 120.570 -0.627 0.000 2.619 47 I HA 0.339 4.455 4.170 -0.090 0.000 0.292 47 I C -1.051 174.609 176.117 -0.762 0.000 1.100 47 I CA -0.773 60.208 61.300 -0.532 0.000 1.043 47 I CB 2.182 40.049 38.000 -0.221 0.000 1.239 47 I HN 0.752 nan 8.210 nan 0.000 0.420 48 E N 5.459 125.336 120.200 -0.539 0.000 2.165 48 E HA 0.553 4.849 4.350 -0.090 0.000 0.266 48 E C -1.961 174.536 176.600 -0.171 0.000 0.889 48 E CA -0.621 55.596 56.400 -0.306 0.000 0.756 48 E CB 2.258 31.848 29.700 -0.184 0.000 1.131 48 E HN 0.409 nan 8.360 nan 0.000 0.411 49 L N 3.880 125.028 121.223 -0.124 0.000 2.346 49 L HA 0.377 4.664 4.340 -0.090 0.000 0.274 49 L C -0.873 175.952 176.870 -0.076 0.000 1.007 49 L CA -0.472 54.316 54.840 -0.087 0.000 0.818 49 L CB 1.920 43.941 42.059 -0.063 0.000 1.284 49 L HN 0.591 nan 8.230 nan 0.000 0.424 50 D N 1.952 122.309 120.400 -0.072 0.000 2.383 50 D HA 0.097 4.683 4.640 -0.090 0.000 0.252 50 D C 0.961 177.242 176.300 -0.032 0.000 1.166 50 D CA -0.083 53.880 54.000 -0.061 0.000 0.879 50 D CB 0.926 41.690 40.800 -0.060 0.000 1.164 50 D HN 0.536 nan 8.370 nan 0.000 0.462 51 L N 4.890 126.106 121.223 -0.011 0.000 2.056 51 L HA -0.095 4.191 4.340 -0.090 0.000 0.207 51 L C 1.529 178.392 176.870 -0.011 0.000 1.078 51 L CA 1.618 56.458 54.840 0.000 0.000 0.749 51 L CB -0.664 41.408 42.059 0.020 0.000 0.901 51 L HN 0.517 nan 8.230 nan 0.000 0.433 52 N N -0.548 118.143 118.700 -0.015 0.000 2.080 52 N HA -0.160 4.527 4.740 -0.090 0.000 0.189 52 N C 1.940 177.437 175.510 -0.022 0.000 1.036 52 N CA 1.870 54.909 53.050 -0.020 0.000 0.846 52 N CB -0.391 38.083 38.487 -0.020 0.000 1.015 52 N HN 0.569 nan 8.380 nan 0.000 0.423 53 S N -0.823 114.862 115.700 -0.025 0.000 2.478 53 S HA 0.165 4.582 4.470 -0.090 0.000 0.222 53 S C 1.488 176.070 174.600 -0.029 0.000 1.008 53 S CA 0.962 59.145 58.200 -0.027 0.000 0.928 53 S CB 0.215 63.398 63.200 -0.029 0.000 0.781 53 S HN 0.473 nan 8.310 nan 0.000 0.518 54 G N 0.737 109.519 108.800 -0.031 0.000 2.162 54 G HA2 -0.272 3.634 3.960 -0.090 0.000 0.260 54 G HA3 -0.272 3.634 3.960 -0.090 0.000 0.260 54 G C 0.042 174.920 174.900 -0.037 0.000 0.976 54 G CA 0.438 45.518 45.100 -0.033 0.000 0.655 54 G HN 0.691 nan 8.290 nan 0.000 0.533 55 K N 0.621 120.997 120.400 -0.039 0.000 2.270 55 K HA 0.596 4.862 4.320 -0.090 0.000 0.276 55 K C 0.789 177.360 176.600 -0.048 0.000 1.023 55 K CA -0.962 55.301 56.287 -0.040 0.000 0.955 55 K CB 0.212 32.689 32.500 -0.038 0.000 0.975 55 K HN 0.253 nan 8.250 nan 0.000 0.471 56 I N 6.646 127.190 120.570 -0.043 0.000 2.452 56 I HA -0.051 4.065 4.170 -0.090 0.000 0.287 56 I C 1.080 177.170 176.117 -0.046 0.000 1.079 56 I CA 0.058 61.330 61.300 -0.048 0.000 1.387 56 I CB 0.448 38.427 38.000 -0.035 0.000 1.404 56 I HN 0.543 nan 8.210 nan 0.000 0.522 57 L N 4.590 125.777 121.223 -0.060 0.000 2.145 57 L HA 0.173 4.460 4.340 -0.090 0.000 0.201 57 L C 0.588 177.447 176.870 -0.017 0.000 1.075 57 L CA 0.806 55.614 54.840 -0.053 0.000 0.773 57 L CB -0.087 41.919 42.059 -0.089 0.000 0.936 57 L HN 0.537 nan 8.230 nan 0.000 0.451 58 E N -0.411 119.789 120.200 -0.000 0.000 2.356 58 E HA 0.473 4.769 4.350 -0.090 0.000 0.275 58 E C -1.219 175.431 176.600 0.083 0.000 0.904 58 E CA -0.421 56.030 56.400 0.085 0.000 0.757 58 E CB 2.110 31.935 29.700 0.208 0.000 1.232 58 E HN 0.095 nan 8.360 nan 0.000 0.442 59 S N 1.766 117.565 115.700 0.166 0.000 2.570 59 S HA 0.797 5.213 4.470 -0.090 0.000 0.270 59 S C -1.572 173.235 174.600 0.345 0.000 1.149 59 S CA -0.852 57.462 58.200 0.191 0.000 0.837 59 S CB 1.041 64.287 63.200 0.077 0.000 1.124 59 S HN 0.371 nan 8.310 nan 0.000 0.465 60 F N 2.023 122.080 119.950 0.179 0.000 2.607 60 F HA 0.580 5.053 4.527 -0.090 0.000 0.322 60 F C 0.248 176.145 175.800 0.161 0.000 1.176 60 F CA -0.519 57.576 58.000 0.158 0.000 0.977 60 F CB 1.570 40.670 39.000 0.167 0.000 1.242 60 F HN 0.925 nan 8.300 nan 0.000 0.465 61 R N 4.034 124.307 120.500 -0.377 0.000 3.322 61 R HA -0.153 4.133 4.340 -0.090 0.000 0.253 61 R C -2.126 174.206 176.300 0.053 0.000 0.987 61 R CA 0.668 56.654 56.100 -0.190 0.000 0.666 61 R CB -1.256 28.954 30.300 -0.150 0.000 1.072 61 R HN 0.498 nan 8.270 nan 0.000 0.447 62 P HA -0.149 nan 4.420 nan 0.000 0.223 62 P C 0.261 177.609 177.300 0.080 0.000 1.151 62 P CA 1.231 64.374 63.100 0.072 0.000 0.787 62 P CB 0.282 32.005 31.700 0.038 0.000 0.788 63 E N -0.280 119.953 120.200 0.055 0.000 2.558 63 E HA 0.145 4.442 4.350 -0.090 0.000 0.205 63 E C 0.040 176.658 176.600 0.031 0.000 1.006 63 E CA -0.117 56.307 56.400 0.040 0.000 0.961 63 E CB 0.513 30.219 29.700 0.011 0.000 1.044 63 E HN 0.466 nan 8.360 nan 0.000 0.465 64 E N 1.199 121.441 120.200 0.070 0.000 2.283 64 E HA 0.327 4.624 4.350 -0.090 0.000 0.271 64 E C -0.145 176.436 176.600 -0.031 0.000 1.031 64 E CA -0.488 55.898 56.400 -0.024 0.000 0.868 64 E CB 1.526 31.176 29.700 -0.085 0.000 1.094 64 E HN -0.071 nan 8.360 nan 0.000 0.401 65 R N 1.519 121.889 120.500 -0.216 0.000 2.349 65 R HA 0.424 4.711 4.340 -0.090 0.000 0.299 65 R C -0.870 175.155 176.300 -0.458 0.000 1.027 65 R CA -0.176 55.814 56.100 -0.183 0.000 0.958 65 R CB 0.610 30.828 30.300 -0.138 0.000 1.047 65 R HN 0.324 nan 8.270 nan 0.000 0.468 66 F N 2.174 122.023 119.950 -0.170 0.000 2.576 66 F HA 0.372 4.844 4.527 -0.091 0.000 0.313 66 F C -2.025 173.600 175.800 -0.292 0.000 1.078 66 F CA -2.853 55.017 58.000 -0.218 0.000 0.921 66 F CB 1.894 40.706 39.000 -0.314 0.000 1.232 66 F HN 0.318 nan 8.300 nan 0.000 0.459 67 P HA 0.162 nan 4.420 nan 0.000 0.267 67 P C 0.465 177.705 177.300 -0.099 0.000 1.205 67 P CA 0.204 63.280 63.100 -0.040 0.000 0.765 67 P CB 0.530 32.247 31.700 0.028 0.000 0.828 68 M N 2.071 121.632 119.600 -0.066 0.000 2.229 68 M HA -0.105 4.321 4.480 -0.090 0.000 0.264 68 M C 1.000 177.437 176.300 0.229 0.000 1.063 68 M CA 1.344 56.678 55.300 0.057 0.000 1.114 68 M CB -0.552 32.134 32.600 0.143 0.000 1.387 68 M HN 0.433 nan 8.290 nan 0.000 0.420 69 M N -1.468 118.239 119.600 0.179 0.000 7.319 69 M HA -0.362 4.065 4.480 -0.090 0.000 0.097 69 M C 1.061 177.551 176.300 0.318 0.000 0.480 69 M CA 1.285 56.712 55.300 0.212 0.000 1.311 69 M CB -1.376 31.337 32.600 0.187 0.000 0.421 69 M HN 0.024 nan 8.290 nan 0.000 0.169 70 S N -0.139 115.689 115.700 0.212 0.000 2.555 70 S HA -0.062 4.354 4.470 -0.090 0.000 0.230 70 S C 1.579 176.197 174.600 0.030 0.000 0.978 70 S CA 1.334 59.596 58.200 0.104 0.000 0.934 70 S CB -0.740 62.471 63.200 0.018 0.000 0.766 70 S HN 0.785 nan 8.310 nan 0.000 0.533 71 T N 0.396 115.043 114.554 0.154 0.000 2.977 71 T HA -0.124 4.172 4.350 -0.090 0.000 0.271 71 T C 1.540 176.311 174.700 0.119 0.000 1.105 71 T CA 0.839 63.017 62.100 0.130 0.000 1.116 71 T CB -0.852 68.156 68.868 0.235 0.000 0.878 71 T HN 0.592 nan 8.240 nan 0.000 0.509 72 F N 1.755 121.750 119.950 0.074 0.000 2.408 72 F HA 0.264 4.725 4.527 -0.109 0.000 0.300 72 F C 1.875 177.687 175.800 0.020 0.000 1.090 72 F CA 0.207 58.234 58.000 0.046 0.000 1.427 72 F CB -0.493 38.515 39.000 0.012 0.000 1.070 72 F HN 0.041 nan 8.300 nan 0.000 0.549 73 K N 0.823 120.736 120.400 -0.812 0.000 2.211 73 K HA -0.046 4.220 4.320 -0.090 0.000 0.203 73 K C 2.037 178.445 176.600 -0.320 0.000 1.050 73 K CA 1.137 56.948 56.287 -0.793 0.000 0.945 73 K CB -0.280 31.820 32.500 -0.667 0.000 0.732 73 K HN 0.280 nan 8.250 nan 0.000 0.451 74 V N 1.834 121.657 119.914 -0.152 0.000 2.343 74 V HA -0.238 3.828 4.120 -0.090 0.000 0.247 74 V C 2.135 178.249 176.094 0.035 0.000 1.051 74 V CA 1.582 63.871 62.300 -0.018 0.000 1.036 74 V CB -0.406 31.440 31.823 0.039 0.000 0.654 74 V HN 0.285 nan 8.190 nan 0.000 0.451 75 L N -0.783 120.479 121.223 0.066 0.000 2.017 75 L HA -0.188 4.099 4.340 -0.090 0.000 0.208 75 L C 2.522 179.443 176.870 0.084 0.000 1.073 75 L CA 1.327 56.256 54.840 0.148 0.000 0.745 75 L CB -0.792 41.394 42.059 0.212 0.000 0.894 75 L HN 0.346 nan 8.230 nan 0.000 0.432 76 L N 0.072 121.311 121.223 0.026 0.000 1.990 76 L HA -0.267 4.019 4.340 -0.090 0.000 0.213 76 L C 2.491 179.297 176.870 -0.106 0.000 1.072 76 L CA 1.989 56.802 54.840 -0.046 0.000 0.755 76 L CB -0.717 41.288 42.059 -0.090 0.000 0.889 76 L HN 0.272 nan 8.230 nan 0.000 0.432 77 c N -0.084 118.463 118.600 -0.088 0.000 2.446 77 c HA 0.069 4.585 4.570 -0.090 0.000 0.279 77 c C 2.743 176.859 174.090 0.043 0.000 1.366 77 c CA 0.286 56.594 56.329 -0.034 0.000 1.763 77 c CB -1.891 40.590 42.510 -0.049 0.000 1.929 77 c HN 0.785 nan 8.230 nan 0.000 0.509 78 G N 0.739 109.563 108.800 0.040 0.000 2.418 78 G HA2 -0.072 3.834 3.960 -0.090 0.000 0.217 78 G HA3 -0.072 3.834 3.960 -0.090 0.000 0.217 78 G C 1.872 176.664 174.900 -0.180 0.000 1.158 78 G CA 1.033 46.171 45.100 0.063 0.000 0.771 78 G HN 0.584 nan 8.290 nan 0.000 0.545 79 A N 0.067 122.558 122.820 -0.548 0.000 1.898 79 A HA 0.110 4.377 4.320 -0.090 0.000 0.216 79 A C 2.607 179.921 177.584 -0.449 0.000 1.181 79 A CA 1.753 53.134 52.037 -1.094 0.000 0.620 79 A CB -0.595 17.798 19.000 -1.013 0.000 0.819 79 A HN 0.248 nan 8.150 nan 0.000 0.442 80 V N 0.180 119.958 119.914 -0.227 0.000 2.295 80 V HA -0.267 3.799 4.120 -0.090 0.000 0.246 80 V C 2.555 178.629 176.094 -0.034 0.000 1.049 80 V CA 2.015 64.256 62.300 -0.098 0.000 1.024 80 V CB -0.803 30.991 31.823 -0.048 0.000 0.648 80 V HN 0.575 nan 8.190 nan 0.000 0.447 81 L N 0.015 121.245 121.223 0.012 0.000 2.131 81 L HA -0.174 4.112 4.340 -0.090 0.000 0.210 81 L C 2.690 179.579 176.870 0.031 0.000 1.092 81 L CA 1.728 56.600 54.840 0.052 0.000 0.759 81 L CB -0.636 41.476 42.059 0.088 0.000 0.903 81 L HN 0.399 nan 8.230 nan 0.000 0.435 82 S N -0.008 115.695 115.700 0.005 0.000 2.382 82 S HA -0.173 4.243 4.470 -0.090 0.000 0.228 82 S C 2.139 176.761 174.600 0.036 0.000 1.027 82 S CA 1.177 59.413 58.200 0.061 0.000 0.991 82 S CB -0.058 63.230 63.200 0.147 0.000 0.823 82 S HN 0.353 nan 8.310 nan 0.000 0.469 83 R N 0.173 120.668 120.500 -0.009 0.000 2.092 83 R HA 0.097 4.384 4.340 -0.090 0.000 0.231 83 R C 2.252 178.563 176.300 0.019 0.000 1.119 83 R CA 1.602 57.705 56.100 0.005 0.000 0.970 83 R CB -0.375 29.915 30.300 -0.017 0.000 0.864 83 R HN 0.469 nan 8.270 nan 0.000 0.440 84 I N 0.855 121.438 120.570 0.022 0.000 2.252 84 I HA -0.241 3.876 4.170 -0.090 0.000 0.245 84 I C 1.392 177.525 176.117 0.028 0.000 1.102 84 I CA 1.139 62.456 61.300 0.028 0.000 1.385 84 I CB -0.259 37.763 38.000 0.037 0.000 1.064 84 I HN 0.091 nan 8.210 nan 0.000 0.414 85 D N 1.275 121.695 120.400 0.032 0.000 2.182 85 D HA -0.143 4.444 4.640 -0.090 0.000 0.201 85 D C 2.021 178.340 176.300 0.033 0.000 0.986 85 D CA 1.433 55.453 54.000 0.032 0.000 0.847 85 D CB -0.089 40.737 40.800 0.043 0.000 0.942 85 D HN 0.342 nan 8.370 nan 0.000 0.467 86 A N -0.325 122.517 122.820 0.037 0.000 2.238 86 A HA 0.399 4.665 4.320 -0.090 0.000 0.208 86 A C 1.689 179.290 177.584 0.028 0.000 1.177 86 A CA 0.936 52.994 52.037 0.035 0.000 0.804 86 A CB -0.302 18.724 19.000 0.042 0.000 0.823 86 A HN 0.233 nan 8.150 nan 0.000 0.482 87 G N -1.323 107.493 108.800 0.026 0.000 2.176 87 G HA2 -0.283 3.623 3.960 -0.090 0.000 0.252 87 G HA3 -0.283 3.623 3.960 -0.090 0.000 0.252 87 G C 0.556 175.470 174.900 0.023 0.000 1.024 87 G CA 0.755 45.869 45.100 0.023 0.000 0.755 87 G HN 0.475 nan 8.290 nan 0.000 0.507 88 Q N -0.656 119.158 119.800 0.024 0.000 2.247 88 Q HA 0.483 4.769 4.340 -0.090 0.000 0.211 88 Q C 0.556 176.569 176.000 0.022 0.000 0.861 88 Q CA 0.947 56.764 55.803 0.023 0.000 0.949 88 Q CB 0.489 29.241 28.738 0.023 0.000 1.115 88 Q HN 0.678 nan 8.270 nan 0.000 0.507 89 E N -0.910 119.304 120.200 0.023 0.000 2.407 89 E HA 0.361 4.657 4.350 -0.090 0.000 0.279 89 E C -1.718 174.900 176.600 0.029 0.000 1.012 89 E CA -0.518 55.897 56.400 0.025 0.000 0.800 89 E CB 1.042 30.754 29.700 0.020 0.000 1.276 89 E HN -0.099 nan 8.360 nan 0.000 0.452 90 Q N 2.965 122.785 119.800 0.033 0.000 2.323 90 Q HA 0.356 4.642 4.340 -0.090 0.000 0.271 90 Q C 0.581 176.609 176.000 0.046 0.000 1.048 90 Q CA -0.512 55.313 55.803 0.035 0.000 0.792 90 Q CB 2.035 30.792 28.738 0.031 0.000 1.280 90 Q HN 0.723 nan 8.270 nan 0.000 0.441 91 L N 0.797 122.054 121.223 0.057 0.000 2.081 91 L HA -0.174 4.112 4.340 -0.090 0.000 0.212 91 L C 1.733 178.640 176.870 0.062 0.000 1.080 91 L CA 1.866 56.755 54.840 0.081 0.000 0.754 91 L CB -0.188 41.926 42.059 0.092 0.000 0.893 91 L HN 0.794 nan 8.230 nan 0.000 0.433 92 G N -0.769 108.057 108.800 0.043 0.000 2.920 92 G HA2 -0.083 3.823 3.960 -0.090 0.000 0.208 92 G HA3 -0.083 3.823 3.960 -0.090 0.000 0.208 92 G C 0.805 175.721 174.900 0.026 0.000 1.159 92 G CA -0.431 44.688 45.100 0.032 0.000 0.784 92 G HN 0.180 nan 8.290 nan 0.000 0.535 93 R N 0.823 121.340 120.500 0.029 0.000 2.370 93 R HA 0.265 4.551 4.340 -0.090 0.000 0.309 93 R C 0.082 176.391 176.300 0.015 0.000 1.059 93 R CA -0.597 55.521 56.100 0.030 0.000 0.981 93 R CB 0.337 30.658 30.300 0.035 0.000 0.972 93 R HN 0.121 nan 8.270 nan 0.000 0.437 94 R N 5.028 125.535 120.500 0.012 0.000 2.308 94 R HA 0.255 4.542 4.340 -0.090 0.000 0.305 94 R C -0.603 175.662 176.300 -0.059 0.000 1.053 94 R CA -0.325 55.739 56.100 -0.061 0.000 0.957 94 R CB 0.669 30.913 30.300 -0.094 0.000 1.022 94 R HN 0.590 nan 8.270 nan 0.000 0.461 95 I N 4.627 125.140 120.570 -0.095 0.000 2.354 95 I HA 0.231 4.347 4.170 -0.090 0.000 0.292 95 I C -0.162 175.912 176.117 -0.072 0.000 0.989 95 I CA -0.711 60.593 61.300 0.006 0.000 1.188 95 I CB 1.389 39.431 38.000 0.070 0.000 1.342 95 I HN 0.522 nan 8.210 nan 0.000 0.457 96 H N 6.983 126.120 119.070 0.112 0.000 2.541 96 H HA 0.347 4.850 4.556 -0.089 0.000 0.316 96 H C -1.018 174.354 175.328 0.073 0.000 1.043 96 H CA -0.285 55.773 56.048 0.017 0.000 1.232 96 H CB 1.153 30.904 29.762 -0.019 0.000 1.406 96 H HN 0.511 nan 8.280 nan 0.000 0.469 97 Y N 0.628 120.977 120.300 0.083 0.000 2.773 97 Y HA 0.676 5.240 4.550 0.024 0.000 0.323 97 Y C -0.020 175.912 175.900 0.052 0.000 1.183 97 Y CA -1.179 56.954 58.100 0.055 0.000 1.144 97 Y CB 0.976 39.453 38.460 0.029 0.000 1.340 97 Y HN 0.517 nan 8.280 nan 0.000 0.531 98 S N -1.222 114.604 115.700 0.210 0.000 2.819 98 S HA 0.277 4.693 4.470 -0.090 0.000 0.299 98 S C 0.074 174.757 174.600 0.137 0.000 1.192 98 S CA -0.799 57.453 58.200 0.088 0.000 0.847 98 S CB 1.578 64.807 63.200 0.048 0.000 1.224 98 S HN 0.612 nan 8.310 nan 0.000 0.537 99 Q N 0.846 120.692 119.800 0.076 0.000 2.181 99 Q HA -0.009 4.278 4.340 -0.090 0.000 0.205 99 Q C 1.751 177.791 176.000 0.067 0.000 0.980 99 Q CA 1.925 57.773 55.803 0.074 0.000 0.862 99 Q CB -0.573 28.192 28.738 0.043 0.000 0.905 99 Q HN 0.733 nan 8.270 nan 0.000 0.429 100 N N 0.168 118.899 118.700 0.051 0.000 2.381 100 N HA -0.130 4.556 4.740 -0.090 0.000 0.182 100 N C 0.450 175.973 175.510 0.022 0.000 1.025 100 N CA 1.056 54.123 53.050 0.027 0.000 0.888 100 N CB 0.079 38.573 38.487 0.011 0.000 0.965 100 N HN 0.186 nan 8.380 nan 0.000 0.438 101 D N -0.403 120.031 120.400 0.057 0.000 2.347 101 D HA -0.019 4.568 4.640 -0.090 0.000 0.213 101 D C 0.031 176.344 176.300 0.022 0.000 0.985 101 D CA 0.130 54.150 54.000 0.034 0.000 0.879 101 D CB 0.389 41.238 40.800 0.081 0.000 0.919 101 D HN 0.233 nan 8.370 nan 0.000 0.526 102 L N 1.866 123.123 121.223 0.057 0.000 2.397 102 L HA 0.200 4.486 4.340 -0.090 0.000 0.271 102 L C 0.477 177.365 176.870 0.031 0.000 1.148 102 L CA -0.092 54.778 54.840 0.050 0.000 0.825 102 L CB 1.407 43.519 42.059 0.089 0.000 1.117 102 L HN -0.158 nan 8.230 nan 0.000 0.456 103 V N 1.522 121.442 119.914 0.010 0.000 3.074 103 V HA 0.506 4.573 4.120 -0.090 0.000 0.314 103 V C -0.381 175.728 176.094 0.025 0.000 1.117 103 V CA -1.125 61.173 62.300 -0.003 0.000 1.014 103 V CB 1.470 33.237 31.823 -0.093 0.000 1.057 103 V HN 0.659 nan 8.190 nan 0.000 0.438 104 Y N 0.935 121.250 120.300 0.026 0.000 2.335 104 Y HA 0.460 4.967 4.550 -0.073 0.000 0.348 104 Y C 0.680 176.596 175.900 0.026 0.000 1.280 104 Y CA -0.233 57.882 58.100 0.025 0.000 1.504 104 Y CB -0.236 38.238 38.460 0.023 0.000 1.366 104 Y HN 0.817 nan 8.280 nan 0.000 0.621 105 N N -0.016 118.817 118.700 0.222 0.000 2.726 105 N HA -0.190 4.496 4.740 -0.090 0.000 0.253 105 N C -1.185 174.345 175.510 0.034 0.000 1.059 105 N CA 0.965 54.082 53.050 0.112 0.000 0.701 105 N CB -1.526 37.015 38.487 0.089 0.000 0.899 105 N HN 0.618 nan 8.380 nan 0.000 0.548 106 S N -0.105 115.621 115.700 0.044 0.000 2.235 106 S HA 0.229 4.645 4.470 -0.090 0.000 0.152 106 S C -1.399 173.219 174.600 0.029 0.000 1.649 106 S CA -0.668 57.544 58.200 0.019 0.000 1.277 106 S CB 1.787 64.996 63.200 0.015 0.000 1.299 106 S HN 0.170 nan 8.310 nan 0.000 0.388 107 P HA -0.019 nan 4.420 nan 0.000 0.219 107 P C 1.223 178.535 177.300 0.019 0.000 1.150 107 P CA 0.768 63.881 63.100 0.021 0.000 0.814 107 P CB 0.167 31.877 31.700 0.016 0.000 0.787 108 V N 0.490 120.423 119.914 0.033 0.000 2.575 108 V HA -0.104 3.963 4.120 -0.090 0.000 0.242 108 V C 2.792 178.968 176.094 0.137 0.000 1.045 108 V CA 2.307 64.653 62.300 0.076 0.000 1.065 108 V CB -1.879 29.999 31.823 0.093 0.000 0.717 108 V HN 0.216 nan 8.190 nan 0.000 0.467 109 T N -1.654 112.962 114.554 0.103 0.000 2.915 109 T HA -0.197 4.100 4.350 -0.090 0.000 0.269 109 T C 1.743 176.582 174.700 0.232 0.000 1.071 109 T CA 1.407 63.607 62.100 0.166 0.000 1.132 109 T CB -0.262 68.582 68.868 -0.040 0.000 0.878 109 T HN 0.456 nan 8.240 nan 0.000 0.479 110 E N 1.686 121.959 120.200 0.121 0.000 2.150 110 E HA -0.169 4.127 4.350 -0.090 0.000 0.193 110 E C 2.193 178.825 176.600 0.053 0.000 0.985 110 E CA 0.956 57.418 56.400 0.103 0.000 0.814 110 E CB -0.191 29.546 29.700 0.061 0.000 0.752 110 E HN 0.599 nan 8.360 nan 0.000 0.466 111 K N -0.225 120.164 120.400 -0.018 0.000 2.116 111 K HA -0.111 4.156 4.320 -0.090 0.000 0.203 111 K C 1.311 177.793 176.600 -0.197 0.000 1.052 111 K CA 0.767 56.960 56.287 -0.157 0.000 0.952 111 K CB -0.089 32.237 32.500 -0.290 0.000 0.729 111 K HN 0.221 nan 8.250 nan 0.000 0.446 112 H N 0.963 120.081 119.070 0.080 0.000 2.555 112 H HA 0.062 4.558 4.556 -0.099 0.000 0.283 112 H C 1.743 177.048 175.328 -0.038 0.000 1.037 112 H CA 0.023 56.103 56.048 0.054 0.000 1.169 112 H CB 0.157 29.974 29.762 0.090 0.000 1.375 112 H HN 0.182 nan 8.280 nan 0.000 0.582 113 L N 0.756 121.992 121.223 0.022 0.000 2.089 113 L HA -0.214 4.073 4.340 -0.090 0.000 0.213 113 L C 2.408 179.155 176.870 -0.205 0.000 1.079 113 L CA 2.038 56.774 54.840 -0.174 0.000 0.758 113 L CB -0.243 41.794 42.059 -0.037 0.000 0.891 113 L HN 0.360 nan 8.230 nan 0.000 0.433 114 T N -4.531 109.973 114.554 -0.083 0.000 3.100 114 T HA -0.041 4.255 4.350 -0.090 0.000 0.253 114 T C 0.881 175.570 174.700 -0.019 0.000 1.118 114 T CA 0.683 62.751 62.100 -0.053 0.000 1.058 114 T CB -0.065 68.791 68.868 -0.019 0.000 0.953 114 T HN 0.539 nan 8.240 nan 0.000 0.515 115 D N -0.346 120.041 120.400 -0.022 0.000 2.563 115 D HA 0.295 4.881 4.640 -0.090 0.000 0.256 115 D C 0.915 177.181 176.300 -0.058 0.000 1.400 115 D CA 0.123 54.143 54.000 0.034 0.000 0.800 115 D CB -0.041 40.794 40.800 0.059 0.000 1.145 115 D HN 0.570 nan 8.370 nan 0.000 0.501 116 G N 0.805 109.494 108.800 -0.185 0.000 2.795 116 G HA2 -0.070 3.836 3.960 -0.090 0.000 0.664 116 G HA3 -0.070 3.836 3.960 -0.090 0.000 0.664 116 G C -0.871 173.964 174.900 -0.109 0.000 1.381 116 G CA -0.248 44.662 45.100 -0.317 0.000 0.853 116 G HN 0.234 nan 8.290 nan 0.000 0.545 117 M N 0.633 120.216 119.600 -0.029 0.000 2.484 117 M HA 0.493 4.920 4.480 -0.090 0.000 0.289 117 M C 0.710 176.964 176.300 -0.077 0.000 1.206 117 M CA -0.413 54.847 55.300 -0.067 0.000 0.892 117 M CB 2.684 35.291 32.600 0.010 0.000 1.712 117 M HN 1.123 nan 8.290 nan 0.000 0.462 118 T N -1.164 113.339 114.554 -0.084 0.000 2.828 118 T HA 0.286 4.583 4.350 -0.090 0.000 0.290 118 T C 1.087 175.767 174.700 -0.033 0.000 1.019 118 T CA -0.868 61.205 62.100 -0.044 0.000 1.031 118 T CB 0.866 69.722 68.868 -0.020 0.000 1.001 118 T HN 0.411 nan 8.240 nan 0.000 0.531 119 V N 1.287 121.196 119.914 -0.009 0.000 2.332 119 V HA -0.166 3.900 4.120 -0.090 0.000 0.248 119 V C 3.009 179.101 176.094 -0.004 0.000 1.055 119 V CA 2.283 64.576 62.300 -0.012 0.000 1.038 119 V CB -1.045 30.790 31.823 0.020 0.000 0.651 119 V HN 0.945 nan 8.190 nan 0.000 0.450 120 R N 0.152 120.701 120.500 0.081 0.000 2.083 120 R HA -0.227 4.060 4.340 -0.090 0.000 0.237 120 R C 2.274 178.608 176.300 0.057 0.000 1.137 120 R CA 2.220 58.447 56.100 0.213 0.000 0.951 120 R CB -0.251 30.189 30.300 0.232 0.000 0.851 120 R HN 0.624 nan 8.270 nan 0.000 0.434 121 E N 0.288 120.481 120.200 -0.012 0.000 2.110 121 E HA -0.175 4.121 4.350 -0.090 0.000 0.193 121 E C 2.104 178.609 176.600 -0.157 0.000 0.988 121 E CA 1.260 57.615 56.400 -0.074 0.000 0.804 121 E CB -0.036 29.599 29.700 -0.107 0.000 0.745 121 E HN 0.372 nan 8.360 nan 0.000 0.458 122 L N 0.029 121.149 121.223 -0.171 0.000 2.056 122 L HA -0.184 4.102 4.340 -0.090 0.000 0.207 122 L C 2.540 179.205 176.870 -0.343 0.000 1.078 122 L CA 0.658 55.373 54.840 -0.209 0.000 0.749 122 L CB -0.271 41.686 42.059 -0.169 0.000 0.901 122 L HN 0.294 nan 8.230 nan 0.000 0.433 123 c N -1.316 116.979 118.600 -0.508 0.000 2.440 123 c HA -0.154 4.362 4.570 -0.090 0.000 0.278 123 c C 3.352 176.787 174.090 -1.091 0.000 1.295 123 c CA 1.288 57.080 56.329 -0.895 0.000 1.738 123 c CB -0.477 41.097 42.510 -1.560 0.000 1.987 123 c HN 0.573 nan 8.230 nan 0.000 0.492 124 S N 0.614 115.695 115.700 -1.031 0.000 2.359 124 S HA -0.158 4.258 4.470 -0.090 0.000 0.224 124 S C 2.033 176.436 174.600 -0.329 0.000 1.035 124 S CA 1.798 59.611 58.200 -0.645 0.000 1.018 124 S CB -0.310 62.773 63.200 -0.196 0.000 0.876 124 S HN 0.623 nan 8.310 nan 0.000 0.448 125 A N 1.200 123.871 122.820 -0.249 0.000 1.930 125 A HA 0.237 4.503 4.320 -0.090 0.000 0.217 125 A C 2.456 179.933 177.584 -0.178 0.000 1.175 125 A CA 1.822 53.768 52.037 -0.152 0.000 0.627 125 A CB -1.333 17.606 19.000 -0.101 0.000 0.815 125 A HN 0.755 nan 8.150 nan 0.000 0.443 126 A N -0.132 122.537 122.820 -0.251 0.000 1.877 126 A HA -0.061 4.206 4.320 -0.090 0.000 0.216 126 A C 2.149 179.591 177.584 -0.237 0.000 1.186 126 A CA 1.596 53.485 52.037 -0.248 0.000 0.620 126 A CB -0.533 18.283 19.000 -0.306 0.000 0.822 126 A HN 0.483 nan 8.150 nan 0.000 0.443 127 I N -0.298 120.109 120.570 -0.272 0.000 2.277 127 I HA -0.164 3.953 4.170 -0.090 0.000 0.243 127 I C 2.796 178.849 176.117 -0.106 0.000 1.094 127 I CA 1.779 62.969 61.300 -0.183 0.000 1.393 127 I CB -0.311 37.594 38.000 -0.159 0.000 1.078 127 I HN 0.537 nan 8.210 nan 0.000 0.417 128 T N -1.928 112.565 114.554 -0.102 0.000 3.043 128 T HA 0.050 4.346 4.350 -0.090 0.000 0.263 128 T C 1.423 176.099 174.700 -0.041 0.000 1.094 128 T CA 0.592 62.666 62.100 -0.043 0.000 1.127 128 T CB 0.226 69.087 68.868 -0.011 0.000 0.905 128 T HN 0.094 nan 8.240 nan 0.000 0.490 129 M N 0.293 119.858 119.600 -0.058 0.000 2.289 129 M HA 0.392 4.818 4.480 -0.090 0.000 0.335 129 M C 0.588 176.863 176.300 -0.041 0.000 0.961 129 M CA -0.016 55.261 55.300 -0.038 0.000 1.018 129 M CB 0.161 32.744 32.600 -0.029 0.000 1.678 129 M HN 0.229 nan 8.290 nan 0.000 0.589 130 S N 2.403 118.063 115.700 -0.066 0.000 3.581 130 S HA -0.128 4.289 4.470 -0.090 0.000 0.354 130 S C 0.177 174.741 174.600 -0.060 0.000 1.059 130 S CA 0.706 58.865 58.200 -0.068 0.000 1.060 130 S CB -1.419 61.764 63.200 -0.029 0.000 0.908 130 S HN 0.636 nan 8.310 nan 0.000 0.475 131 D N 0.819 121.174 120.400 -0.076 0.000 2.382 131 D HA 0.123 4.709 4.640 -0.090 0.000 0.259 131 D C 1.120 177.378 176.300 -0.071 0.000 1.224 131 D CA 0.210 54.173 54.000 -0.063 0.000 0.894 131 D CB 0.125 40.884 40.800 -0.069 0.000 1.127 131 D HN 0.533 nan 8.370 nan 0.000 0.487 132 N N 1.642 120.310 118.700 -0.053 0.000 2.171 132 N HA -0.111 4.575 4.740 -0.090 0.000 0.184 132 N C 1.394 176.880 175.510 -0.039 0.000 1.021 132 N CA 0.852 53.876 53.050 -0.043 0.000 0.854 132 N CB 0.309 38.742 38.487 -0.090 0.000 0.994 132 N HN 0.378 nan 8.380 nan 0.000 0.426 133 T N 0.667 115.181 114.554 -0.066 0.000 2.788 133 T HA -0.084 4.212 4.350 -0.090 0.000 0.268 133 T C 2.010 176.625 174.700 -0.142 0.000 1.044 133 T CA 1.096 63.138 62.100 -0.097 0.000 1.139 133 T CB -0.220 68.572 68.868 -0.126 0.000 0.867 133 T HN 0.295 nan 8.240 nan 0.000 0.454 134 A N 1.482 124.214 122.820 -0.147 0.000 1.902 134 A HA 0.166 4.432 4.320 -0.090 0.000 0.217 134 A C 2.656 180.165 177.584 -0.126 0.000 1.181 134 A CA 1.774 53.706 52.037 -0.174 0.000 0.623 134 A CB -1.104 17.794 19.000 -0.169 0.000 0.818 134 A HN 0.500 nan 8.150 nan 0.000 0.443 135 A N 0.269 123.035 122.820 -0.089 0.000 1.902 135 A HA -0.209 4.057 4.320 -0.090 0.000 0.217 135 A C 1.918 179.547 177.584 0.076 0.000 1.181 135 A CA 1.934 53.950 52.037 -0.035 0.000 0.623 135 A CB -0.648 18.353 19.000 0.002 0.000 0.818 135 A HN 0.533 nan 8.150 nan 0.000 0.443 136 N N 0.102 118.876 118.700 0.122 0.000 2.188 136 N HA -0.069 4.617 4.740 -0.090 0.000 0.184 136 N C 1.606 177.250 175.510 0.224 0.000 1.018 136 N CA 1.226 54.444 53.050 0.279 0.000 0.858 136 N CB -0.509 38.139 38.487 0.268 0.000 0.989 136 N HN 0.516 nan 8.380 nan 0.000 0.426 137 L N 0.296 121.546 121.223 0.045 0.000 2.046 137 L HA -0.114 4.172 4.340 -0.090 0.000 0.208 137 L C 2.062 178.949 176.870 0.030 0.000 1.077 137 L CA 0.865 55.707 54.840 0.003 0.000 0.747 137 L CB -0.420 41.556 42.059 -0.138 0.000 0.896 137 L HN 0.127 nan 8.230 nan 0.000 0.432 138 L N -0.818 120.399 121.223 -0.010 0.000 2.141 138 L HA -0.200 4.086 4.340 -0.090 0.000 0.209 138 L C 2.457 179.328 176.870 0.002 0.000 1.094 138 L CA 0.898 55.722 54.840 -0.026 0.000 0.763 138 L CB -0.361 41.648 42.059 -0.083 0.000 0.908 138 L HN 0.240 nan 8.230 nan 0.000 0.437 139 L N -0.822 120.419 121.223 0.030 0.000 2.083 139 L HA -0.207 4.079 4.340 -0.090 0.000 0.209 139 L C 2.619 179.518 176.870 0.049 0.000 1.083 139 L CA 1.407 56.211 54.840 -0.060 0.000 0.752 139 L CB -0.711 41.162 42.059 -0.310 0.000 0.899 139 L HN 0.255 nan 8.230 nan 0.000 0.433 140 T N -1.205 113.499 114.554 0.250 0.000 2.720 140 T HA -0.220 4.076 4.350 -0.090 0.000 0.268 140 T C 1.920 176.697 174.700 0.128 0.000 1.037 140 T CA 2.022 64.284 62.100 0.270 0.000 1.144 140 T CB -0.438 68.568 68.868 0.229 0.000 0.864 140 T HN 0.591 nan 8.240 nan 0.000 0.444 141 T N 1.564 116.162 114.554 0.073 0.000 2.849 141 T HA -0.081 4.215 4.350 -0.090 0.000 0.270 141 T C 1.897 176.609 174.700 0.020 0.000 1.066 141 T CA 1.329 63.452 62.100 0.039 0.000 1.130 141 T CB -0.785 68.093 68.868 0.017 0.000 0.864 141 T HN 0.696 nan 8.240 nan 0.000 0.481 142 I N -2.675 117.896 120.570 0.001 0.000 3.883 142 I HA 0.615 4.731 4.170 -0.090 0.000 0.326 142 I C 1.514 177.629 176.117 -0.004 0.000 1.283 142 I CA 0.102 61.388 61.300 -0.024 0.000 1.161 142 I CB -0.225 37.728 38.000 -0.079 0.000 1.012 142 I HN 0.372 nan 8.210 nan 0.000 0.421 143 G N 0.910 109.728 108.800 0.029 0.000 2.134 143 G HA2 0.100 4.006 3.960 -0.090 0.000 0.209 143 G HA3 0.100 4.006 3.960 -0.090 0.000 0.209 143 G C 0.637 175.557 174.900 0.033 0.000 0.993 143 G CA -0.207 44.923 45.100 0.051 0.000 0.669 143 G HN 1.564 nan 8.290 nan 0.000 0.519 144 G N -1.329 107.438 108.800 -0.056 0.000 2.712 144 G HA2 0.213 4.120 3.960 -0.090 0.000 0.683 144 G HA3 0.213 4.120 3.960 -0.090 0.000 0.683 144 G C -0.959 173.723 174.900 -0.363 0.000 1.320 144 G CA 0.139 45.063 45.100 -0.294 0.000 0.847 144 G HN 0.539 nan 8.290 nan 0.000 0.553 145 P HA -0.142 nan 4.420 nan 0.000 0.216 145 P C 1.979 179.158 177.300 -0.202 0.000 1.150 145 P CA 2.354 65.201 63.100 -0.422 0.000 0.843 145 P CB -0.052 31.334 31.700 -0.523 0.000 0.787 146 K N -0.155 120.164 120.400 -0.134 0.000 2.103 146 K HA -0.182 4.084 4.320 -0.090 0.000 0.207 146 K C 1.625 178.210 176.600 -0.026 0.000 1.048 146 K CA 1.447 57.700 56.287 -0.057 0.000 0.930 146 K CB -0.614 31.872 32.500 -0.023 0.000 0.716 146 K HN 0.027 nan 8.250 nan 0.000 0.444 147 E N 1.000 121.183 120.200 -0.029 0.000 2.158 147 E HA -0.098 4.198 4.350 -0.090 0.000 0.191 147 E C 1.996 178.624 176.600 0.045 0.000 0.982 147 E CA 0.515 56.922 56.400 0.011 0.000 0.823 147 E CB -0.208 29.493 29.700 0.002 0.000 0.766 147 E HN 0.283 nan 8.360 nan 0.000 0.468 148 L N 1.108 122.332 121.223 0.001 0.000 2.093 148 L HA -0.094 4.192 4.340 -0.090 0.000 0.208 148 L C 2.043 179.006 176.870 0.154 0.000 1.085 148 L CA 1.753 56.635 54.840 0.071 0.000 0.755 148 L CB -0.831 41.239 42.059 0.020 0.000 0.904 148 L HN -0.008 nan 8.230 nan 0.000 0.435 149 T N -0.110 114.487 114.554 0.072 0.000 2.746 149 T HA -0.132 4.164 4.350 -0.090 0.000 0.267 149 T C 1.917 176.691 174.700 0.124 0.000 1.039 149 T CA 1.285 63.434 62.100 0.082 0.000 1.142 149 T CB -0.498 68.383 68.868 0.023 0.000 0.866 149 T HN 0.518 nan 8.240 nan 0.000 0.444 150 A N 1.149 124.034 122.820 0.108 0.000 1.902 150 A HA -0.019 4.248 4.320 -0.090 0.000 0.217 150 A C 2.005 179.700 177.584 0.185 0.000 1.181 150 A CA 1.352 53.459 52.037 0.117 0.000 0.623 150 A CB -0.984 18.061 19.000 0.075 0.000 0.818 150 A HN 0.496 nan 8.150 nan 0.000 0.443 151 F N 0.792 120.775 119.950 0.056 0.000 2.095 151 F HA -0.195 4.282 4.527 -0.084 0.000 0.298 151 F C 1.889 177.736 175.800 0.080 0.000 1.104 151 F CA 1.914 59.951 58.000 0.062 0.000 1.232 151 F CB -0.382 38.646 39.000 0.046 0.000 0.987 151 F HN 0.154 nan 8.300 nan 0.000 0.475 152 L N -0.392 120.892 121.223 0.102 0.000 2.012 152 L HA -0.311 3.975 4.340 -0.090 0.000 0.210 152 L C 2.769 179.630 176.870 -0.014 0.000 1.073 152 L CA 1.885 56.712 54.840 -0.022 0.000 0.748 152 L CB -1.277 40.847 42.059 0.109 0.000 0.891 152 L HN 0.312 nan 8.230 nan 0.000 0.431 153 H N 0.728 119.812 119.070 0.024 0.000 2.352 153 H HA -0.165 4.337 4.556 -0.090 0.000 0.299 153 H C 1.947 177.311 175.328 0.061 0.000 1.097 153 H CA 1.895 57.994 56.048 0.086 0.000 1.311 153 H CB 0.103 29.868 29.762 0.005 0.000 1.377 153 H HN 0.360 nan 8.280 nan 0.000 0.504 154 N N 0.854 119.619 118.700 0.107 0.000 2.381 154 N HA -0.129 4.558 4.740 -0.090 0.000 0.182 154 N C 2.168 177.627 175.510 -0.084 0.000 1.025 154 N CA 1.192 54.266 53.050 0.039 0.000 0.888 154 N CB -0.397 38.103 38.487 0.022 0.000 0.965 154 N HN 0.616 nan 8.380 nan 0.000 0.438 155 M N -1.904 117.566 119.600 -0.216 0.000 2.618 155 M HA 0.225 4.651 4.480 -0.090 0.000 0.240 155 M C 0.789 176.978 176.300 -0.185 0.000 1.123 155 M CA 1.066 56.212 55.300 -0.256 0.000 1.060 155 M CB 0.475 32.805 32.600 -0.449 0.000 1.535 155 M HN 0.060 nan 8.290 nan 0.000 0.507 156 G N 0.845 109.541 108.800 -0.172 0.000 2.163 156 G HA2 -0.222 3.684 3.960 -0.090 0.000 0.213 156 G HA3 -0.222 3.684 3.960 -0.090 0.000 0.213 156 G C -0.504 174.116 174.900 -0.467 0.000 0.991 156 G CA 0.152 45.066 45.100 -0.310 0.000 0.653 156 G HN 0.596 nan 8.290 nan 0.000 0.518 157 D N 0.424 120.686 120.400 -0.229 0.000 2.456 157 D HA 0.374 4.961 4.640 -0.090 0.000 0.219 157 D C 0.996 177.291 176.300 -0.008 0.000 1.126 157 D CA -0.382 53.533 54.000 -0.142 0.000 0.890 157 D CB -0.291 40.475 40.800 -0.057 0.000 1.025 157 D HN 0.569 nan 8.370 nan 0.000 0.511 158 H N 1.575 120.546 119.070 -0.165 0.000 2.524 158 H HA 0.135 4.636 4.556 -0.090 0.000 0.280 158 H C 1.217 176.548 175.328 0.005 0.000 1.018 158 H CA -0.314 55.658 56.048 -0.126 0.000 1.165 158 H CB 1.319 30.983 29.762 -0.164 0.000 1.411 158 H HN 0.199 nan 8.280 nan 0.000 0.569 159 V N -0.343 119.633 119.914 0.104 0.000 3.090 159 V HA -0.026 4.041 4.120 -0.090 0.000 0.237 159 V C 0.934 177.061 176.094 0.054 0.000 1.209 159 V CA 0.630 62.971 62.300 0.068 0.000 1.209 159 V CB 1.060 32.906 31.823 0.039 0.000 0.971 159 V HN 0.188 nan 8.190 nan 0.000 0.477 160 T N 4.351 118.938 114.554 0.055 0.000 2.870 160 T HA 0.410 4.706 4.350 -0.090 0.000 0.300 160 T C -0.118 174.610 174.700 0.046 0.000 0.989 160 T CA 0.062 62.191 62.100 0.048 0.000 1.139 160 T CB 0.103 69.010 68.868 0.065 0.000 0.920 160 T HN 0.575 nan 8.240 nan 0.000 0.537 161 R N 1.995 122.504 120.500 0.014 0.000 2.604 161 R HA 0.709 4.995 4.340 -0.090 0.000 0.281 161 R C -1.906 174.359 176.300 -0.059 0.000 1.020 161 R CA -1.112 54.983 56.100 -0.008 0.000 0.899 161 R CB 1.054 31.346 30.300 -0.013 0.000 1.205 161 R HN 0.393 nan 8.270 nan 0.000 0.450 162 L N 1.912 123.078 121.223 -0.095 0.000 2.322 162 L HA 0.432 4.718 4.340 -0.090 0.000 0.281 162 L C -0.705 176.048 176.870 -0.195 0.000 1.014 162 L CA 0.201 54.917 54.840 -0.207 0.000 0.815 162 L CB 1.997 43.869 42.059 -0.311 0.000 1.247 162 L HN 0.857 nan 8.230 nan 0.000 0.421 163 D N 1.686 121.965 120.400 -0.201 0.000 2.461 163 D HA 0.247 4.834 4.640 -0.090 0.000 0.266 163 D C 0.047 176.262 176.300 -0.143 0.000 1.085 163 D CA 0.156 54.073 54.000 -0.140 0.000 0.887 163 D CB 0.554 41.304 40.800 -0.084 0.000 1.309 163 D HN 0.365 nan 8.370 nan 0.000 0.498 164 R N -0.676 119.715 120.500 -0.181 0.000 2.939 164 R HA 0.562 4.848 4.340 -0.090 0.000 0.254 164 R C -1.139 175.048 176.300 -0.189 0.000 1.123 164 R CA -0.862 55.195 56.100 -0.073 0.000 1.020 164 R CB 1.349 31.644 30.300 -0.009 0.000 1.206 164 R HN -0.058 nan 8.270 nan 0.000 0.491 165 W N 0.181 121.415 121.300 -0.111 0.000 2.630 165 W HA 0.323 4.913 4.660 -0.117 0.000 0.365 165 W C 0.212 176.679 176.519 -0.087 0.000 1.270 165 W CA -0.486 56.800 57.345 -0.097 0.000 1.291 165 W CB 0.452 29.878 29.460 -0.056 0.000 1.440 165 W HN 0.159 nan 8.180 nan 0.000 0.652 166 E N 2.177 122.500 120.200 0.205 0.000 2.354 166 E HA 0.072 4.368 4.350 -0.090 0.000 0.269 166 E C -1.558 175.059 176.600 0.029 0.000 1.036 166 E CA -1.198 55.251 56.400 0.081 0.000 0.876 166 E CB 0.969 30.708 29.700 0.065 0.000 1.009 166 E HN 0.122 nan 8.360 nan 0.000 0.416 167 P HA 0.104 nan 4.420 nan 0.000 0.257 167 P C 0.354 177.649 177.300 -0.007 0.000 1.241 167 P CA 0.314 63.350 63.100 -0.107 0.000 0.816 167 P CB 0.611 32.136 31.700 -0.293 0.000 1.150 168 E N 0.850 121.067 120.200 0.027 0.000 2.265 168 E HA -0.117 4.179 4.350 -0.090 0.000 0.196 168 E C 1.777 178.386 176.600 0.016 0.000 0.996 168 E CA 0.886 57.308 56.400 0.037 0.000 0.832 168 E CB -1.028 28.702 29.700 0.051 0.000 0.756 168 E HN 0.292 nan 8.360 nan 0.000 0.491 169 L N -0.773 120.444 121.223 -0.010 0.000 2.549 169 L HA 0.011 4.297 4.340 -0.090 0.000 0.229 169 L C 0.927 177.786 176.870 -0.018 0.000 1.158 169 L CA 1.335 56.139 54.840 -0.058 0.000 0.842 169 L CB -0.268 41.683 42.059 -0.181 0.000 0.952 169 L HN -0.039 nan 8.230 nan 0.000 0.452 170 N N 0.377 119.090 118.700 0.021 0.000 2.314 170 N HA -0.046 4.640 4.740 -0.090 0.000 0.200 170 N C 1.267 176.807 175.510 0.049 0.000 1.135 170 N CA 0.288 53.367 53.050 0.049 0.000 0.835 170 N CB 0.235 38.764 38.487 0.069 0.000 0.989 170 N HN 0.639 nan 8.380 nan 0.000 0.478 171 E N 1.261 121.482 120.200 0.034 0.000 2.106 171 E HA -0.071 4.225 4.350 -0.090 0.000 0.192 171 E C 0.376 176.994 176.600 0.031 0.000 0.984 171 E CA 0.813 57.234 56.400 0.035 0.000 0.806 171 E CB 0.044 29.760 29.700 0.026 0.000 0.750 171 E HN 0.259 nan 8.360 nan 0.000 0.458 172 A N 0.346 123.179 122.820 0.021 0.000 2.869 172 A HA -0.173 4.093 4.320 -0.090 0.000 0.280 172 A C 0.252 177.842 177.584 0.009 0.000 1.458 172 A CA 0.505 52.554 52.037 0.020 0.000 0.776 172 A CB -2.267 16.759 19.000 0.044 0.000 1.028 172 A HN 0.286 nan 8.150 nan 0.000 0.547 173 I N 0.400 120.971 120.570 0.001 0.000 2.741 173 I HA 0.087 4.204 4.170 -0.090 0.000 0.288 173 I C -1.690 174.416 176.117 -0.018 0.000 1.192 173 I CA -1.480 59.817 61.300 -0.004 0.000 1.426 173 I CB -0.412 37.584 38.000 -0.006 0.000 1.367 173 I HN 0.118 nan 8.210 nan 0.000 0.563 174 P HA 0.070 nan 4.420 nan 0.000 0.264 174 P C 0.322 177.595 177.300 -0.044 0.000 1.193 174 P CA 0.326 63.407 63.100 -0.033 0.000 0.763 174 P CB 0.309 31.995 31.700 -0.023 0.000 0.810 175 N N -0.759 117.901 118.700 -0.067 0.000 2.900 175 N HA -0.191 4.495 4.740 -0.090 0.000 0.240 175 N C 0.005 175.480 175.510 -0.059 0.000 0.953 175 N CA 1.100 54.108 53.050 -0.070 0.000 0.950 175 N CB -1.542 36.913 38.487 -0.054 0.000 1.102 175 N HN 0.522 nan 8.380 nan 0.000 0.593 176 D N 1.566 121.936 120.400 -0.050 0.000 2.371 176 D HA 0.106 4.692 4.640 -0.090 0.000 0.256 176 D C 0.940 177.208 176.300 -0.053 0.000 1.193 176 D CA 0.375 54.349 54.000 -0.042 0.000 0.881 176 D CB 0.560 41.341 40.800 -0.031 0.000 1.143 176 D HN 0.204 nan 8.370 nan 0.000 0.473 177 E N 2.480 122.650 120.200 -0.049 0.000 2.478 177 E HA 0.025 4.321 4.350 -0.090 0.000 0.194 177 E C 0.283 176.853 176.600 -0.050 0.000 1.045 177 E CA -0.069 56.300 56.400 -0.053 0.000 0.868 177 E CB 0.417 30.090 29.700 -0.045 0.000 0.885 177 E HN 0.317 nan 8.360 nan 0.000 0.505 178 R N 1.965 122.438 120.500 -0.046 0.000 2.585 178 R HA -0.051 4.235 4.340 -0.090 0.000 0.275 178 R C -0.160 176.100 176.300 -0.067 0.000 1.018 178 R CA 0.455 56.523 56.100 -0.053 0.000 1.072 178 R CB 0.152 30.424 30.300 -0.046 0.000 0.953 178 R HN 0.096 nan 8.270 nan 0.000 0.419 179 D N 0.069 120.416 120.400 -0.088 0.000 2.800 179 D HA -0.157 4.430 4.640 -0.090 0.000 0.232 179 D C -0.146 176.105 176.300 -0.080 0.000 1.137 179 D CA 1.719 55.651 54.000 -0.114 0.000 0.718 179 D CB -1.200 39.520 40.800 -0.133 0.000 1.084 179 D HN 0.736 nan 8.370 nan 0.000 0.432 180 T N -3.791 110.723 114.554 -0.067 0.000 2.942 180 T HA 0.712 5.008 4.350 -0.090 0.000 0.289 180 T C 0.109 174.779 174.700 -0.050 0.000 1.044 180 T CA -0.486 61.572 62.100 -0.070 0.000 1.023 180 T CB 3.352 72.177 68.868 -0.073 0.000 1.123 180 T HN 0.031 nan 8.240 nan 0.000 0.512 181 T N -0.029 114.483 114.554 -0.070 0.000 2.804 181 T HA 0.685 4.982 4.350 -0.090 0.000 0.290 181 T C -1.278 173.436 174.700 0.023 0.000 1.099 181 T CA -0.936 61.155 62.100 -0.016 0.000 1.011 181 T CB 1.392 70.269 68.868 0.015 0.000 1.291 181 T HN 0.721 nan 8.240 nan 0.000 0.523 182 M N 2.004 121.649 119.600 0.075 0.000 2.508 182 M HA 0.376 4.803 4.480 -0.090 0.000 0.327 182 M C -1.831 174.570 176.300 0.169 0.000 1.160 182 M CA -2.173 53.211 55.300 0.140 0.000 0.980 182 M CB 2.274 34.929 32.600 0.092 0.000 1.693 182 M HN 0.368 nan 8.290 nan 0.000 0.452 183 P HA -0.205 nan 4.420 nan 0.000 0.216 183 P C 0.953 178.308 177.300 0.091 0.000 1.157 183 P CA 1.853 65.060 63.100 0.179 0.000 0.880 183 P CB 0.059 31.833 31.700 0.124 0.000 0.791 184 A N -0.516 122.342 122.820 0.063 0.000 1.930 184 A HA -0.061 4.205 4.320 -0.090 0.000 0.217 184 A C 2.296 179.892 177.584 0.020 0.000 1.175 184 A CA 1.946 53.997 52.037 0.022 0.000 0.627 184 A CB -1.526 17.480 19.000 0.010 0.000 0.815 184 A HN 0.196 nan 8.150 nan 0.000 0.443 185 A N -0.845 121.996 122.820 0.035 0.000 1.898 185 A HA -0.074 4.193 4.320 -0.090 0.000 0.216 185 A C 2.163 179.771 177.584 0.039 0.000 1.181 185 A CA 2.161 54.210 52.037 0.020 0.000 0.620 185 A CB -0.480 18.534 19.000 0.023 0.000 0.819 185 A HN 0.568 nan 8.150 nan 0.000 0.442 186 M N 0.447 120.098 119.600 0.085 0.000 2.117 186 M HA 0.005 4.431 4.480 -0.090 0.000 0.262 186 M C 2.083 178.426 176.300 0.073 0.000 1.065 186 M CA 1.703 57.071 55.300 0.113 0.000 1.114 186 M CB -0.707 32.023 32.600 0.216 0.000 1.361 186 M HN 0.350 nan 8.290 nan 0.000 0.408 187 A N -0.623 122.224 122.820 0.045 0.000 1.877 187 A HA -0.173 4.093 4.320 -0.090 0.000 0.216 187 A C 2.292 179.879 177.584 0.004 0.000 1.186 187 A CA 2.564 54.607 52.037 0.010 0.000 0.620 187 A CB -1.680 17.305 19.000 -0.024 0.000 0.822 187 A HN 0.704 nan 8.150 nan 0.000 0.443 188 T N -3.552 110.999 114.554 -0.005 0.000 2.821 188 T HA -0.111 4.186 4.350 -0.090 0.000 0.267 188 T C 1.812 176.504 174.700 -0.014 0.000 1.046 188 T CA 1.971 64.059 62.100 -0.019 0.000 1.139 188 T CB -0.955 67.889 68.868 -0.039 0.000 0.871 188 T HN 0.299 nan 8.240 nan 0.000 0.454 189 T N 2.233 116.787 114.554 -0.001 0.000 2.708 189 T HA 0.010 4.306 4.350 -0.090 0.000 0.266 189 T C 1.766 176.488 174.700 0.036 0.000 1.037 189 T CA 1.331 63.438 62.100 0.010 0.000 1.146 189 T CB -0.559 68.328 68.868 0.032 0.000 0.865 189 T HN 0.227 nan 8.240 nan 0.000 0.435 190 L N 1.486 122.738 121.223 0.049 0.000 2.046 190 L HA 0.027 4.313 4.340 -0.090 0.000 0.208 190 L C 2.500 179.398 176.870 0.046 0.000 1.077 190 L CA 1.756 56.633 54.840 0.061 0.000 0.747 190 L CB -0.601 41.495 42.059 0.061 0.000 0.896 190 L HN 0.105 nan 8.230 nan 0.000 0.432 191 R N -0.370 120.146 120.500 0.026 0.000 2.091 191 R HA -0.186 4.100 4.340 -0.090 0.000 0.238 191 R C 2.201 178.508 176.300 0.012 0.000 1.136 191 R CA 1.772 57.882 56.100 0.016 0.000 0.959 191 R CB -0.176 30.124 30.300 -0.000 0.000 0.856 191 R HN 0.357 nan 8.270 nan 0.000 0.437 192 K N 0.223 120.626 120.400 0.005 0.000 2.217 192 K HA -0.055 4.211 4.320 -0.090 0.000 0.202 192 K C 2.033 178.646 176.600 0.023 0.000 1.051 192 K CA 0.946 57.232 56.287 -0.002 0.000 0.952 192 K CB 0.025 32.507 32.500 -0.029 0.000 0.736 192 K HN 0.275 nan 8.250 nan 0.000 0.453 193 L N 0.546 121.799 121.223 0.049 0.000 2.240 193 L HA -0.076 4.210 4.340 -0.090 0.000 0.211 193 L C 1.882 178.793 176.870 0.068 0.000 1.106 193 L CA 0.774 55.665 54.840 0.085 0.000 0.793 193 L CB -0.036 42.095 42.059 0.121 0.000 0.927 193 L HN 0.154 nan 8.230 nan 0.000 0.446 194 L N -1.457 119.797 121.223 0.051 0.000 2.556 194 L HA 0.061 4.347 4.340 -0.090 0.000 0.226 194 L C 1.799 178.680 176.870 0.018 0.000 1.089 194 L CA 0.857 55.722 54.840 0.042 0.000 0.864 194 L CB 0.050 42.139 42.059 0.051 0.000 1.067 194 L HN 0.325 nan 8.230 nan 0.000 0.477 195 T N -5.153 109.409 114.554 0.012 0.000 3.046 195 T HA 0.208 4.505 4.350 -0.090 0.000 0.270 195 T C 0.943 175.641 174.700 -0.003 0.000 0.920 195 T CA 0.327 62.426 62.100 -0.002 0.000 0.874 195 T CB 0.155 69.018 68.868 -0.009 0.000 1.214 195 T HN 0.079 nan 8.240 nan 0.000 0.536 196 G N 1.091 109.892 108.800 0.002 0.000 2.570 196 G HA2 0.424 4.330 3.960 -0.090 0.000 0.276 196 G HA3 0.424 4.330 3.960 -0.090 0.000 0.276 196 G C 0.132 175.033 174.900 0.001 0.000 1.346 196 G CA -0.479 44.619 45.100 -0.003 0.000 1.034 196 G HN 0.287 nan 8.290 nan 0.000 0.512 197 E N -0.728 119.472 120.200 -0.000 0.000 2.445 197 E HA 0.088 4.385 4.350 -0.090 0.000 0.189 197 E C 2.000 178.609 176.600 0.016 0.000 1.069 197 E CA -0.441 55.962 56.400 0.006 0.000 0.871 197 E CB 0.283 29.985 29.700 0.003 0.000 0.991 197 E HN 0.337 nan 8.360 nan 0.000 0.481 198 L N 0.033 121.266 121.223 0.017 0.000 1.990 198 L HA -0.116 4.171 4.340 -0.090 0.000 0.213 198 L C 0.286 177.198 176.870 0.071 0.000 1.072 198 L CA 1.818 56.678 54.840 0.033 0.000 0.755 198 L CB -0.009 42.062 42.059 0.020 0.000 0.889 198 L HN 0.084 nan 8.230 nan 0.000 0.432 199 L N -0.665 120.599 121.223 0.069 0.000 2.334 199 L HA 0.347 4.633 4.340 -0.090 0.000 0.272 199 L C 0.538 177.430 176.870 0.037 0.000 1.020 199 L CA -0.596 54.286 54.840 0.070 0.000 0.812 199 L CB 1.360 43.465 42.059 0.076 0.000 1.264 199 L HN 0.175 nan 8.230 nan 0.000 0.439 200 T N -1.370 113.201 114.554 0.029 0.000 2.795 200 T HA 0.032 4.328 4.350 -0.090 0.000 0.314 200 T C 1.023 175.722 174.700 -0.001 0.000 1.069 200 T CA -0.485 61.622 62.100 0.011 0.000 1.071 200 T CB 0.794 69.666 68.868 0.006 0.000 0.988 200 T HN 0.460 nan 8.240 nan 0.000 0.543 201 L N 1.918 123.135 121.223 -0.009 0.000 2.042 201 L HA 0.028 4.314 4.340 -0.090 0.000 0.210 201 L C 2.828 179.678 176.870 -0.034 0.000 1.076 201 L CA 2.435 57.263 54.840 -0.020 0.000 0.749 201 L CB -1.544 40.503 42.059 -0.021 0.000 0.893 201 L HN 0.964 nan 8.230 nan 0.000 0.432 202 A N -1.944 120.854 122.820 -0.036 0.000 1.908 202 A HA -0.201 4.065 4.320 -0.090 0.000 0.218 202 A C 2.425 179.962 177.584 -0.078 0.000 1.181 202 A CA 2.090 54.094 52.037 -0.056 0.000 0.627 202 A CB -0.858 18.115 19.000 -0.045 0.000 0.818 202 A HN 0.512 nan 8.150 nan 0.000 0.445 203 S N -0.891 114.778 115.700 -0.052 0.000 2.371 203 S HA -0.085 4.331 4.470 -0.090 0.000 0.224 203 S C 2.082 176.649 174.600 -0.054 0.000 1.029 203 S CA 1.081 59.248 58.200 -0.054 0.000 0.978 203 S CB -0.260 62.939 63.200 -0.001 0.000 0.833 203 S HN 0.594 nan 8.310 nan 0.000 0.466 204 R N 0.862 121.347 120.500 -0.025 0.000 2.083 204 R HA -0.139 4.147 4.340 -0.090 0.000 0.237 204 R C 2.569 178.842 176.300 -0.045 0.000 1.137 204 R CA 1.559 57.650 56.100 -0.014 0.000 0.951 204 R CB -0.318 29.980 30.300 -0.005 0.000 0.851 204 R HN 0.274 nan 8.270 nan 0.000 0.434 205 Q N 0.658 120.416 119.800 -0.070 0.000 2.124 205 Q HA -0.232 4.054 4.340 -0.090 0.000 0.202 205 Q C 1.998 177.897 176.000 -0.169 0.000 0.977 205 Q CA 1.797 57.546 55.803 -0.090 0.000 0.850 205 Q CB -0.068 28.620 28.738 -0.084 0.000 0.901 205 Q HN 0.161 nan 8.270 nan 0.000 0.429 206 Q N -0.553 119.085 119.800 -0.271 0.000 2.079 206 Q HA -0.122 4.164 4.340 -0.090 0.000 0.200 206 Q C 1.784 177.407 176.000 -0.629 0.000 0.974 206 Q CA 1.430 56.888 55.803 -0.575 0.000 0.840 206 Q CB -0.525 27.799 28.738 -0.690 0.000 0.898 206 Q HN 0.464 nan 8.270 nan 0.000 0.430 207 L N -0.006 121.059 121.223 -0.264 0.000 2.017 207 L HA -0.069 4.217 4.340 -0.090 0.000 0.208 207 L C 2.206 179.123 176.870 0.078 0.000 1.073 207 L CA 1.775 56.640 54.840 0.041 0.000 0.745 207 L CB -0.685 41.443 42.059 0.114 0.000 0.894 207 L HN 0.487 nan 8.230 nan 0.000 0.432 208 I N -1.101 119.489 120.570 0.034 0.000 2.546 208 I HA -0.227 3.890 4.170 -0.090 0.000 0.255 208 I C 1.676 177.854 176.117 0.103 0.000 1.163 208 I CA 0.993 62.359 61.300 0.109 0.000 1.457 208 I CB -0.168 37.914 38.000 0.138 0.000 1.092 208 I HN 0.306 nan 8.210 nan 0.000 0.434 209 D N 0.365 120.758 120.400 -0.011 0.000 2.117 209 D HA -0.210 4.376 4.640 -0.090 0.000 0.197 209 D C 1.872 178.198 176.300 0.044 0.000 0.987 209 D CA 1.123 55.104 54.000 -0.032 0.000 0.829 209 D CB -0.249 40.451 40.800 -0.166 0.000 0.961 209 D HN 0.401 nan 8.370 nan 0.000 0.460 210 W N 0.821 122.129 121.300 0.014 0.000 2.335 210 W HA -0.040 4.577 4.660 -0.071 0.000 0.311 210 W C 2.370 178.880 176.519 -0.014 0.000 1.213 210 W CA 0.547 57.888 57.345 -0.005 0.000 1.274 210 W CB -1.026 28.426 29.460 -0.013 0.000 1.148 210 W HN 0.094 nan 8.180 nan 0.000 0.498 211 M N -0.347 119.389 119.600 0.227 0.000 2.159 211 M HA -0.191 4.236 4.480 -0.090 0.000 0.263 211 M C 1.967 178.289 176.300 0.036 0.000 1.063 211 M CA 1.715 57.084 55.300 0.115 0.000 1.110 211 M CB -0.709 31.959 32.600 0.112 0.000 1.374 211 M HN -0.007 nan 8.290 nan 0.000 0.411 212 E N 0.662 120.871 120.200 0.015 0.000 2.150 212 E HA -0.140 4.157 4.350 -0.090 0.000 0.193 212 E C 1.525 178.089 176.600 -0.060 0.000 0.985 212 E CA 1.099 57.434 56.400 -0.110 0.000 0.814 212 E CB 0.086 29.706 29.700 -0.134 0.000 0.752 212 E HN 0.478 nan 8.360 nan 0.000 0.466 213 A N 1.123 123.954 122.820 0.019 0.000 2.259 213 A HA -0.021 4.246 4.320 -0.090 0.000 0.208 213 A C 0.359 177.958 177.584 0.025 0.000 1.201 213 A CA 0.033 52.090 52.037 0.033 0.000 0.824 213 A CB -0.213 18.838 19.000 0.086 0.000 0.838 213 A HN 0.228 nan 8.150 nan 0.000 0.485 214 D N 0.560 120.966 120.400 0.010 0.000 2.583 214 D HA -0.020 4.567 4.640 -0.090 0.000 0.232 214 D C 0.876 177.171 176.300 -0.009 0.000 1.128 214 D CA 0.561 54.560 54.000 -0.001 0.000 0.859 214 D CB 0.714 41.507 40.800 -0.012 0.000 1.169 214 D HN 0.138 nan 8.370 nan 0.000 0.481 215 K N 2.777 123.172 120.400 -0.007 0.000 2.354 215 K HA 0.053 4.320 4.320 -0.090 0.000 0.194 215 K C 1.211 177.805 176.600 -0.009 0.000 1.038 215 K CA 0.313 56.595 56.287 -0.007 0.000 1.052 215 K CB 0.550 33.049 32.500 -0.002 0.000 0.861 215 K HN 0.442 nan 8.250 nan 0.000 0.535 216 V N -3.011 116.897 119.914 -0.010 0.000 3.427 216 V HA 0.441 4.507 4.120 -0.090 0.000 0.305 216 V C 1.133 177.223 176.094 -0.008 0.000 1.412 216 V CA 0.219 62.515 62.300 -0.007 0.000 1.086 216 V CB 0.369 32.190 31.823 -0.004 0.000 0.964 216 V HN 0.006 nan 8.190 nan 0.000 0.439 217 A N 0.657 123.469 122.820 -0.013 0.000 2.500 217 A HA 0.626 4.892 4.320 -0.090 0.000 0.267 217 A C 1.895 179.466 177.584 -0.021 0.000 1.290 217 A CA 0.556 52.584 52.037 -0.016 0.000 0.928 217 A CB -0.451 18.537 19.000 -0.020 0.000 1.066 217 A HN 0.618 nan 8.150 nan 0.000 0.516 218 G N 1.551 110.339 108.800 -0.019 0.000 2.440 218 G HA2 -0.160 3.746 3.960 -0.090 0.000 0.218 218 G HA3 -0.160 3.746 3.960 -0.090 0.000 0.218 218 G C -0.438 174.447 174.900 -0.025 0.000 1.154 218 G CA 1.214 46.300 45.100 -0.024 0.000 0.767 218 G HN 0.500 nan 8.290 nan 0.000 0.552 219 P HA 0.139 nan 4.420 nan 0.000 0.242 219 P C 0.952 178.239 177.300 -0.021 0.000 1.197 219 P CA 0.429 63.517 63.100 -0.019 0.000 0.765 219 P CB 0.118 31.811 31.700 -0.011 0.000 0.936 220 L N -1.944 119.266 121.223 -0.023 0.000 2.630 220 L HA 0.207 4.493 4.340 -0.090 0.000 0.170 220 L C 2.174 179.025 176.870 -0.031 0.000 1.724 220 L CA -0.640 54.186 54.840 -0.023 0.000 3.098 220 L CB -1.109 40.938 42.059 -0.019 0.000 2.970 220 L HN -0.290 nan 8.230 nan 0.000 0.834 221 L N -0.169 121.039 121.223 -0.026 0.000 2.129 221 L HA -0.179 4.107 4.340 -0.090 0.000 0.212 221 L C 2.741 179.578 176.870 -0.055 0.000 1.087 221 L CA 1.376 56.199 54.840 -0.029 0.000 0.757 221 L CB -0.589 41.469 42.059 -0.001 0.000 0.896 221 L HN 0.416 nan 8.230 nan 0.000 0.434 222 R N -0.067 120.402 120.500 -0.052 0.000 2.193 222 R HA -0.113 4.173 4.340 -0.090 0.000 0.229 222 R C 2.508 178.762 176.300 -0.076 0.000 1.110 222 R CA 1.416 57.477 56.100 -0.065 0.000 0.988 222 R CB -0.262 30.005 30.300 -0.055 0.000 0.871 222 R HN 0.474 nan 8.270 nan 0.000 0.458 223 S N -0.455 115.205 115.700 -0.067 0.000 2.522 223 S HA 0.045 4.461 4.470 -0.090 0.000 0.227 223 S C 1.645 176.191 174.600 -0.091 0.000 0.986 223 S CA 0.681 58.840 58.200 -0.068 0.000 0.929 223 S CB 0.489 63.658 63.200 -0.051 0.000 0.769 223 S HN 0.295 nan 8.310 nan 0.000 0.529 224 A N 0.102 122.855 122.820 -0.113 0.000 2.390 224 A HA 0.579 4.845 4.320 -0.090 0.000 0.232 224 A C 0.323 177.761 177.584 -0.243 0.000 1.233 224 A CA -0.418 51.528 52.037 -0.152 0.000 0.907 224 A CB -0.062 18.859 19.000 -0.132 0.000 0.967 224 A HN 0.468 nan 8.150 nan 0.000 0.512 225 L N 1.843 122.925 121.223 -0.234 0.000 2.290 225 L HA 0.507 4.793 4.340 -0.090 0.000 0.284 225 L C -2.543 174.125 176.870 -0.337 0.000 1.078 225 L CA -1.775 52.858 54.840 -0.345 0.000 0.815 225 L CB 0.883 42.821 42.059 -0.201 0.000 1.162 225 L HN -0.002 nan 8.230 nan 0.000 0.435 226 P HA 0.379 nan 4.420 nan 0.000 0.281 226 P C -1.114 176.139 177.300 -0.079 0.000 1.249 226 P CA -0.636 62.276 63.100 -0.313 0.000 0.810 226 P CB 0.880 32.344 31.700 -0.392 0.000 1.008 227 A N 1.607 124.423 122.820 -0.006 0.000 2.587 227 A HA 0.357 4.624 4.320 -0.090 0.000 0.235 227 A C 1.523 179.203 177.584 0.161 0.000 1.044 227 A CA 1.058 53.129 52.037 0.057 0.000 0.754 227 A CB -1.473 17.544 19.000 0.029 0.000 0.968 227 A HN 0.939 nan 8.150 nan 0.000 0.509 228 G N 0.637 109.524 108.800 0.146 0.000 2.241 228 G HA2 -0.243 3.663 3.960 -0.090 0.000 0.244 228 G HA3 -0.243 3.663 3.960 -0.090 0.000 0.244 228 G C 0.011 175.009 174.900 0.164 0.000 0.998 228 G CA 0.295 45.475 45.100 0.134 0.000 0.621 228 G HN 0.819 nan 8.290 nan 0.000 0.519 229 W N 0.456 121.723 121.300 -0.056 0.000 2.237 229 W HA 0.708 5.313 4.660 -0.090 0.000 0.335 229 W C 0.491 177.020 176.519 0.017 0.000 1.230 229 W CA -0.959 56.352 57.345 -0.056 0.000 1.253 229 W CB 0.252 29.634 29.460 -0.130 0.000 1.129 229 W HN 0.125 nan 8.180 nan 0.000 0.590 230 F N 4.175 124.184 119.950 0.099 0.000 2.399 230 F HA 0.647 5.121 4.527 -0.090 0.000 0.334 230 F C -0.636 175.226 175.800 0.104 0.000 1.097 230 F CA -1.061 56.977 58.000 0.063 0.000 1.076 230 F CB 0.494 39.498 39.000 0.007 0.000 1.162 230 F HN 0.172 nan 8.300 nan 0.000 0.495 231 I N 4.826 125.043 120.570 -0.590 0.000 2.692 231 I HA 0.703 4.819 4.170 -0.090 0.000 0.293 231 I C -1.845 173.921 176.117 -0.585 0.000 1.200 231 I CA -0.516 60.583 61.300 -0.335 0.000 1.036 231 I CB 1.791 39.738 38.000 -0.089 0.000 1.258 231 I HN 0.782 nan 8.210 nan 0.000 0.421 232 A N 5.328 128.009 122.820 -0.231 0.000 2.343 232 A HA 0.836 5.102 4.320 -0.090 0.000 0.308 232 A C -1.637 175.953 177.584 0.011 0.000 1.092 232 A CA -0.356 51.619 52.037 -0.104 0.000 0.751 232 A CB 1.024 20.078 19.000 0.091 0.000 1.203 232 A HN 0.741 nan 8.150 nan 0.000 0.452 233 D N 0.720 121.119 120.400 -0.002 0.000 2.643 233 D HA 0.721 5.307 4.640 -0.090 0.000 0.283 233 D C -0.985 175.320 176.300 0.008 0.000 1.242 233 D CA -0.641 53.365 54.000 0.010 0.000 0.863 233 D CB 1.201 41.998 40.800 -0.006 0.000 1.382 233 D HN 0.367 nan 8.370 nan 0.000 0.444 234 K N -0.187 120.213 120.400 -0.000 0.000 2.565 234 K HA 0.543 4.809 4.320 -0.090 0.000 0.251 234 K C -1.257 175.336 176.600 -0.013 0.000 0.956 234 K CA -0.353 55.930 56.287 -0.007 0.000 0.809 234 K CB 1.658 34.156 32.500 -0.004 0.000 1.267 234 K HN 0.612 nan 8.250 nan 0.000 0.438 235 S N 1.421 117.115 115.700 -0.010 0.000 2.713 235 S HA 0.917 5.333 4.470 -0.090 0.000 0.283 235 S C 0.152 174.769 174.600 0.029 0.000 1.161 235 S CA -0.401 57.799 58.200 -0.001 0.000 0.999 235 S CB 1.623 64.823 63.200 -0.001 0.000 1.039 235 S HN 0.786 nan 8.310 nan 0.000 0.548 236 G N -0.892 107.942 108.800 0.057 0.000 2.696 236 G HA2 0.741 4.648 3.960 -0.090 0.000 0.295 236 G HA3 0.741 4.648 3.960 -0.090 0.000 0.295 236 G C -1.428 173.532 174.900 0.101 0.000 1.398 236 G CA -0.578 44.581 45.100 0.098 0.000 0.920 236 G HN 1.208 nan 8.290 nan 0.000 0.492 237 A N -0.240 122.640 122.820 0.100 0.000 2.449 237 A HA 1.001 5.268 4.320 -0.090 0.000 0.302 237 A C 0.093 177.740 177.584 0.104 0.000 1.048 237 A CA 0.033 52.127 52.037 0.096 0.000 0.708 237 A CB 1.909 20.954 19.000 0.075 0.000 1.274 237 A HN 1.929 nan 8.150 nan 0.000 0.410 238 G N -0.035 108.828 108.800 0.104 0.000 2.921 238 G HA2 0.612 4.518 3.960 -0.090 0.000 0.291 238 G HA3 0.612 4.518 3.960 -0.090 0.000 0.291 238 G C -0.747 174.206 174.900 0.088 0.000 1.370 238 G CA -0.673 44.486 45.100 0.098 0.000 0.847 238 G HN 0.753 nan 8.290 nan 0.000 0.532 239 E N -0.474 119.774 120.200 0.080 0.000 2.410 239 E HA 0.276 4.572 4.350 -0.090 0.000 0.255 239 E C -0.032 176.607 176.600 0.066 0.000 1.194 239 E CA -0.103 56.339 56.400 0.070 0.000 0.955 239 E CB 0.614 30.352 29.700 0.063 0.000 0.988 239 E HN 0.481 nan 8.360 nan 0.000 0.461 240 R N -0.558 119.976 120.500 0.056 0.000 3.651 240 R HA -0.224 4.062 4.340 -0.090 0.000 0.292 240 R C 0.706 177.046 176.300 0.066 0.000 1.161 240 R CA 0.509 56.641 56.100 0.054 0.000 0.787 240 R CB -1.963 28.366 30.300 0.047 0.000 1.249 240 R HN 1.019 nan 8.270 nan 0.000 0.476 241 G N -1.207 107.634 108.800 0.068 0.000 2.155 241 G HA2 -0.362 3.545 3.960 -0.090 0.000 0.257 241 G HA3 -0.362 3.545 3.960 -0.090 0.000 0.257 241 G C 0.091 175.049 174.900 0.096 0.000 0.983 241 G CA 0.343 45.488 45.100 0.074 0.000 0.676 241 G HN 0.428 nan 8.290 nan 0.000 0.528 242 S N -0.396 115.367 115.700 0.105 0.000 2.549 242 S HA 0.656 5.072 4.470 -0.090 0.000 0.279 242 S C 0.422 175.105 174.600 0.138 0.000 1.321 242 S CA 0.248 58.531 58.200 0.139 0.000 1.054 242 S CB 1.681 64.963 63.200 0.136 0.000 0.899 242 S HN 0.766 nan 8.310 nan 0.000 0.497 243 R N 0.463 121.061 120.500 0.164 0.000 2.663 243 R HA 0.682 4.968 4.340 -0.090 0.000 0.267 243 R C -0.611 175.780 176.300 0.151 0.000 1.038 243 R CA -0.057 56.121 56.100 0.131 0.000 0.886 243 R CB 1.570 31.921 30.300 0.086 0.000 1.249 243 R HN 0.861 nan 8.270 nan 0.000 0.463 244 G N 1.748 110.603 108.800 0.091 0.000 2.523 244 G HA2 0.578 4.484 3.960 -0.090 0.000 0.291 244 G HA3 0.578 4.484 3.960 -0.090 0.000 0.291 244 G C -1.901 172.919 174.900 -0.133 0.000 1.450 244 G CA -0.398 44.673 45.100 -0.049 0.000 0.790 244 G HN 0.659 nan 8.290 nan 0.000 0.496 245 I N 0.029 120.419 120.570 -0.300 0.000 2.775 245 I HA 0.667 4.783 4.170 -0.090 0.000 0.295 245 I C -1.206 174.763 176.117 -0.246 0.000 1.287 245 I CA -1.359 59.829 61.300 -0.186 0.000 1.029 245 I CB 2.178 40.122 38.000 -0.093 0.000 1.282 245 I HN 0.740 nan 8.210 nan 0.000 0.426 246 I N 4.383 124.872 120.570 -0.135 0.000 2.569 246 I HA 0.996 5.112 4.170 -0.090 0.000 0.296 246 I C -0.933 175.175 176.117 -0.015 0.000 1.028 246 I CA -0.432 60.817 61.300 -0.085 0.000 1.082 246 I CB 1.881 39.861 38.000 -0.034 0.000 1.264 246 I HN 0.663 nan 8.210 nan 0.000 0.429 247 A N 4.034 126.864 122.820 0.017 0.000 2.594 247 A HA 0.896 5.162 4.320 -0.090 0.000 0.295 247 A C -1.276 176.375 177.584 0.112 0.000 1.071 247 A CA -0.503 51.572 52.037 0.064 0.000 0.685 247 A CB 1.675 20.714 19.000 0.065 0.000 1.285 247 A HN 1.275 nan 8.150 nan 0.000 0.405 248 A N 1.411 124.329 122.820 0.165 0.000 2.318 248 A HA 0.815 5.081 4.320 -0.090 0.000 0.317 248 A C -0.459 177.331 177.584 0.345 0.000 1.159 248 A CA -0.313 51.862 52.037 0.231 0.000 0.799 248 A CB 0.295 19.437 19.000 0.236 0.000 1.194 248 A HN 2.133 nan 8.150 nan 0.000 0.479 249 L N 0.172 121.621 121.223 0.376 0.000 2.479 249 L HA 1.084 5.370 4.340 -0.090 0.000 0.255 249 L C -0.276 176.846 176.870 0.419 0.000 1.026 249 L CA -0.655 54.447 54.840 0.437 0.000 0.842 249 L CB 2.047 44.323 42.059 0.361 0.000 1.444 249 L HN 1.226 nan 8.230 nan 0.000 0.409 250 G N 0.104 109.050 108.800 0.242 0.000 2.411 250 G HA2 0.528 4.434 3.960 -0.090 0.000 0.295 250 G HA3 0.528 4.434 3.960 -0.090 0.000 0.295 250 G C -3.430 171.049 174.900 -0.702 0.000 1.542 250 G CA -0.710 44.281 45.100 -0.182 0.000 0.814 250 G HN 0.521 nan 8.290 nan 0.000 0.557 251 P HA 0.289 nan 4.420 nan 0.000 0.274 251 P C -0.030 176.835 177.300 -0.726 0.000 1.246 251 P CA 0.506 62.574 63.100 -1.720 0.000 0.795 251 P CB 0.889 31.670 31.700 -1.531 0.000 1.006 252 D N 0.562 120.638 120.400 -0.539 0.000 2.708 252 D HA -0.178 4.408 4.640 -0.090 0.000 0.236 252 D C 0.955 177.159 176.300 -0.160 0.000 1.146 252 D CA 1.908 55.756 54.000 -0.252 0.000 0.662 252 D CB -1.813 38.859 40.800 -0.213 0.000 1.059 252 D HN 0.822 nan 8.370 nan 0.000 0.428 253 G N -0.213 108.531 108.800 -0.093 0.000 2.168 253 G HA2 -0.346 3.561 3.960 -0.090 0.000 0.257 253 G HA3 -0.346 3.561 3.960 -0.090 0.000 0.257 253 G C 0.251 175.144 174.900 -0.011 0.000 0.997 253 G CA 0.860 45.988 45.100 0.046 0.000 0.708 253 G HN 0.647 nan 8.290 nan 0.000 0.520 254 K N 0.407 120.722 120.400 -0.142 0.000 2.464 254 K HA 0.486 4.752 4.320 -0.090 0.000 0.253 254 K C -2.814 173.601 176.600 -0.309 0.000 0.933 254 K CA -2.076 53.993 56.287 -0.364 0.000 0.801 254 K CB 3.328 35.676 32.500 -0.254 0.000 1.271 254 K HN -0.009 nan 8.250 nan 0.000 0.430 255 P HA 0.067 nan 4.420 nan 0.000 0.278 255 P C -0.180 177.111 177.300 -0.015 0.000 1.238 255 P CA -0.229 62.819 63.100 -0.087 0.000 0.794 255 P CB 1.241 32.898 31.700 -0.071 0.000 0.955 256 S N 0.988 116.776 115.700 0.147 0.000 2.733 256 S HA 0.277 4.693 4.470 -0.090 0.000 0.270 256 S C 0.479 175.176 174.600 0.163 0.000 1.062 256 S CA -0.463 57.824 58.200 0.144 0.000 1.256 256 S CB 0.335 63.643 63.200 0.181 0.000 1.187 256 S HN 0.394 nan 8.310 nan 0.000 0.666 257 R N -0.028 120.624 120.500 0.254 0.000 2.808 257 R HA 0.684 4.970 4.340 -0.090 0.000 0.272 257 R C -1.637 174.755 176.300 0.155 0.000 0.995 257 R CA -0.678 55.502 56.100 0.133 0.000 0.917 257 R CB 1.699 32.008 30.300 0.016 0.000 1.217 257 R HN 0.166 nan 8.270 nan 0.000 0.471 258 I N 1.387 121.997 120.570 0.066 0.000 2.441 258 I HA 0.425 4.541 4.170 -0.090 0.000 0.295 258 I C -0.770 175.350 176.117 0.007 0.000 0.994 258 I CA -0.973 60.361 61.300 0.057 0.000 1.144 258 I CB 2.163 40.177 38.000 0.025 0.000 1.314 258 I HN 0.161 nan 8.210 nan 0.000 0.445 259 V N 6.783 126.707 119.914 0.017 0.000 2.588 259 V HA 0.482 4.549 4.120 -0.090 0.000 0.304 259 V C -0.531 175.512 176.094 -0.085 0.000 1.042 259 V CA -0.650 61.618 62.300 -0.052 0.000 0.877 259 V CB 2.313 34.176 31.823 0.067 0.000 0.996 259 V HN 0.361 nan 8.190 nan 0.000 0.425 260 V N 6.194 126.002 119.914 -0.177 0.000 2.531 260 V HA 0.595 4.661 4.120 -0.090 0.000 0.301 260 V C -0.587 175.387 176.094 -0.200 0.000 1.034 260 V CA -0.363 61.816 62.300 -0.201 0.000 0.865 260 V CB 1.874 33.616 31.823 -0.134 0.000 0.995 260 V HN 0.712 nan 8.190 nan 0.000 0.424 261 I N 5.201 125.594 120.570 -0.296 0.000 2.499 261 I HA 0.548 4.665 4.170 -0.090 0.000 0.288 261 I C -1.332 174.526 176.117 -0.431 0.000 1.048 261 I CA -0.486 60.704 61.300 -0.183 0.000 1.062 261 I CB 1.961 39.950 38.000 -0.018 0.000 1.238 261 I HN 0.489 nan 8.210 nan 0.000 0.426 262 Y N 2.927 123.065 120.300 -0.269 0.000 2.536 262 Y HA 0.669 5.164 4.550 -0.092 0.000 0.347 262 Y C 0.214 175.912 175.900 -0.337 0.000 1.000 262 Y CA -0.725 57.168 58.100 -0.345 0.000 1.051 262 Y CB 2.648 40.738 38.460 -0.617 0.000 1.259 262 Y HN 0.439 nan 8.280 nan 0.000 0.468 263 T N 0.548 115.197 114.554 0.158 0.000 2.894 263 T HA 0.613 4.909 4.350 -0.090 0.000 0.309 263 T C -1.468 173.441 174.700 0.348 0.000 1.208 263 T CA -0.360 61.901 62.100 0.268 0.000 1.016 263 T CB 1.791 70.762 68.868 0.172 0.000 1.192 263 T HN 0.694 nan 8.240 nan 0.000 0.491 264 T N 0.771 115.538 114.554 0.355 0.000 2.889 264 T HA 0.603 4.899 4.350 -0.090 0.000 0.315 264 T C 0.702 175.491 174.700 0.148 0.000 1.291 264 T CA 0.954 63.189 62.100 0.224 0.000 1.028 264 T CB 0.833 69.821 68.868 0.200 0.000 1.235 264 T HN 1.841 nan 8.240 nan 0.000 0.491 265 G N 1.851 110.712 108.800 0.101 0.000 2.195 265 G HA2 -0.189 3.717 3.960 -0.090 0.000 0.224 265 G HA3 -0.189 3.717 3.960 -0.090 0.000 0.224 265 G C 0.402 175.342 174.900 0.066 0.000 0.990 265 G CA 0.456 45.598 45.100 0.069 0.000 0.639 265 G HN 1.181 nan 8.290 nan 0.000 0.514 266 S N -0.023 115.724 115.700 0.078 0.000 2.562 266 S HA 0.414 4.830 4.470 -0.090 0.000 0.281 266 S C 1.387 176.018 174.600 0.052 0.000 1.333 266 S CA 0.693 58.932 58.200 0.064 0.000 1.052 266 S CB 0.843 64.084 63.200 0.069 0.000 0.884 266 S HN 0.435 nan 8.310 nan 0.000 0.506 267 Q N 2.270 122.094 119.800 0.042 0.000 2.360 267 Q HA 0.285 4.571 4.340 -0.090 0.000 0.202 267 Q C 0.639 176.658 176.000 0.032 0.000 0.915 267 Q CA -0.092 55.732 55.803 0.035 0.000 0.943 267 Q CB 0.181 28.936 28.738 0.028 0.000 1.064 267 Q HN 0.732 nan 8.270 nan 0.000 0.511 268 A N 1.626 124.466 122.820 0.034 0.000 2.425 268 A HA 0.239 4.505 4.320 -0.090 0.000 0.242 268 A C 0.744 178.346 177.584 0.029 0.000 1.077 268 A CA -0.169 51.885 52.037 0.029 0.000 0.781 268 A CB 0.168 19.186 19.000 0.030 0.000 1.020 268 A HN 0.327 nan 8.150 nan 0.000 0.494 269 T N -0.184 114.384 114.554 0.023 0.000 2.748 269 T HA 0.224 4.520 4.350 -0.090 0.000 0.304 269 T C 1.146 175.861 174.700 0.025 0.000 1.041 269 T CA 0.553 62.667 62.100 0.022 0.000 1.033 269 T CB 0.231 69.109 68.868 0.017 0.000 0.995 269 T HN 0.645 nan 8.240 nan 0.000 0.536 270 M N 0.844 120.459 119.600 0.025 0.000 2.080 270 M HA -0.080 4.346 4.480 -0.090 0.000 0.260 270 M C 1.598 177.909 176.300 0.019 0.000 1.068 270 M CA 1.893 57.209 55.300 0.026 0.000 1.109 270 M CB -1.184 31.432 32.600 0.027 0.000 1.342 270 M HN 0.723 nan 8.290 nan 0.000 0.405 271 D N -0.025 120.383 120.400 0.014 0.000 2.149 271 D HA -0.170 4.417 4.640 -0.090 0.000 0.198 271 D C 1.973 178.277 176.300 0.007 0.000 0.990 271 D CA 1.564 55.569 54.000 0.008 0.000 0.839 271 D CB -0.245 40.558 40.800 0.005 0.000 0.948 271 D HN 0.582 nan 8.370 nan 0.000 0.460 272 E N 0.127 120.333 120.200 0.010 0.000 2.072 272 E HA -0.064 4.232 4.350 -0.090 0.000 0.191 272 E C 2.263 178.870 176.600 0.011 0.000 0.985 272 E CA 0.534 56.939 56.400 0.009 0.000 0.801 272 E CB 0.161 29.868 29.700 0.012 0.000 0.750 272 E HN 0.165 nan 8.360 nan 0.000 0.452 273 R N 0.608 121.119 120.500 0.019 0.000 2.066 273 R HA -0.080 4.206 4.340 -0.090 0.000 0.232 273 R C 2.106 178.415 176.300 0.014 0.000 1.131 273 R CA 1.254 57.368 56.100 0.024 0.000 0.955 273 R CB -0.236 30.087 30.300 0.037 0.000 0.851 273 R HN 0.126 nan 8.270 nan 0.000 0.432 274 N N 0.852 119.559 118.700 0.011 0.000 2.060 274 N HA -0.206 4.481 4.740 -0.090 0.000 0.195 274 N C 1.686 177.192 175.510 -0.006 0.000 1.028 274 N CA 1.431 54.482 53.050 0.002 0.000 0.861 274 N CB -0.302 38.186 38.487 0.001 0.000 1.029 274 N HN 0.232 nan 8.380 nan 0.000 0.428 275 R N 0.425 120.921 120.500 -0.006 0.000 2.096 275 R HA -0.032 4.254 4.340 -0.090 0.000 0.235 275 R C 1.974 178.263 176.300 -0.018 0.000 1.127 275 R CA 0.901 56.992 56.100 -0.014 0.000 0.968 275 R CB -0.067 30.226 30.300 -0.012 0.000 0.861 275 R HN 0.348 nan 8.270 nan 0.000 0.440 276 Q N 0.399 120.191 119.800 -0.014 0.000 2.119 276 Q HA -0.073 4.213 4.340 -0.090 0.000 0.201 276 Q C 2.178 178.160 176.000 -0.030 0.000 0.972 276 Q CA 1.185 56.974 55.803 -0.022 0.000 0.847 276 Q CB -0.054 28.676 28.738 -0.013 0.000 0.903 276 Q HN 0.428 nan 8.270 nan 0.000 0.433 277 I N 0.579 121.137 120.570 -0.020 0.000 2.252 277 I HA -0.229 3.887 4.170 -0.090 0.000 0.245 277 I C 2.319 178.421 176.117 -0.025 0.000 1.102 277 I CA 0.873 62.160 61.300 -0.021 0.000 1.385 277 I CB -0.401 37.591 38.000 -0.014 0.000 1.064 277 I HN 0.048 nan 8.210 nan 0.000 0.414 278 A N 0.668 123.472 122.820 -0.027 0.000 1.908 278 A HA -0.246 4.020 4.320 -0.090 0.000 0.218 278 A C 2.191 179.750 177.584 -0.042 0.000 1.181 278 A CA 1.850 53.866 52.037 -0.035 0.000 0.627 278 A CB -0.575 18.404 19.000 -0.036 0.000 0.818 278 A HN 0.481 nan 8.150 nan 0.000 0.445 279 E N -0.504 119.671 120.200 -0.042 0.000 2.107 279 E HA -0.088 4.208 4.350 -0.090 0.000 0.191 279 E C 1.886 178.453 176.600 -0.055 0.000 0.982 279 E CA 0.955 57.326 56.400 -0.047 0.000 0.809 279 E CB -0.272 29.401 29.700 -0.045 0.000 0.756 279 E HN 0.714 nan 8.360 nan 0.000 0.459 280 I N 1.250 121.779 120.570 -0.069 0.000 2.226 280 I HA -0.202 3.914 4.170 -0.090 0.000 0.245 280 I C 2.598 178.693 176.117 -0.037 0.000 1.100 280 I CA 1.273 62.513 61.300 -0.099 0.000 1.374 280 I CB -0.591 37.319 38.000 -0.149 0.000 1.057 280 I HN 0.150 nan 8.210 nan 0.000 0.413 281 G N 0.557 109.350 108.800 -0.013 0.000 2.446 281 G HA2 -0.280 3.626 3.960 -0.090 0.000 0.217 281 G HA3 -0.280 3.626 3.960 -0.090 0.000 0.217 281 G C 1.864 176.748 174.900 -0.026 0.000 1.168 281 G CA 0.863 45.966 45.100 0.006 0.000 0.771 281 G HN 0.501 nan 8.290 nan 0.000 0.551 282 A N 0.389 123.178 122.820 -0.052 0.000 1.978 282 A HA -0.034 4.232 4.320 -0.090 0.000 0.220 282 A C 2.632 180.189 177.584 -0.045 0.000 1.170 282 A CA 2.463 54.456 52.037 -0.074 0.000 0.636 282 A CB -0.611 18.346 19.000 -0.073 0.000 0.810 282 A HN 0.493 nan 8.150 nan 0.000 0.448 283 S N -0.165 115.538 115.700 0.005 0.000 2.388 283 S HA -0.065 4.351 4.470 -0.090 0.000 0.223 283 S C 1.961 176.666 174.600 0.174 0.000 1.034 283 S CA 1.157 59.410 58.200 0.088 0.000 0.963 283 S CB -0.413 62.834 63.200 0.079 0.000 0.827 283 S HN 0.683 nan 8.310 nan 0.000 0.481 284 L N 0.621 121.939 121.223 0.159 0.000 2.275 284 L HA 0.110 4.397 4.340 -0.090 0.000 0.215 284 L C 1.903 178.985 176.870 0.353 0.000 1.119 284 L CA 1.406 56.408 54.840 0.270 0.000 0.790 284 L CB -1.918 40.330 42.059 0.314 0.000 0.919 284 L HN 0.265 nan 8.230 nan 0.000 0.443 285 I N 1.020 121.689 120.570 0.165 0.000 2.286 285 I HA -0.195 3.921 4.170 -0.090 0.000 0.245 285 I C 2.663 178.799 176.117 0.031 0.000 1.104 285 I CA 1.251 62.554 61.300 0.004 0.000 1.397 285 I CB -0.880 36.914 38.000 -0.344 0.000 1.072 285 I HN 0.430 nan 8.210 nan 0.000 0.417 286 K N 0.797 121.156 120.400 -0.069 0.000 2.002 286 K HA -0.192 4.074 4.320 -0.090 0.000 0.209 286 K C 1.432 177.863 176.600 -0.283 0.000 1.048 286 K CA 1.680 57.815 56.287 -0.254 0.000 0.930 286 K CB -0.167 32.046 32.500 -0.479 0.000 0.714 286 K HN 0.376 nan 8.250 nan 0.000 0.438 287 H N -1.126 117.963 119.070 0.031 0.000 2.567 287 H HA 0.075 4.577 4.556 -0.090 0.000 0.294 287 H C -0.177 175.244 175.328 0.156 0.000 1.050 287 H CA -0.593 55.429 56.048 -0.044 0.000 1.168 287 H CB 0.008 29.570 29.762 -0.332 0.000 1.422 287 H HN 0.248 nan 8.280 nan 0.000 0.562 288 W N 0.000 121.383 121.300 0.138 0.000 2.388 288 W HA 0.000 4.606 4.660 -0.091 0.000 0.303 288 W CA 0.000 57.458 57.345 0.188 0.000 1.226 288 W CB 0.000 29.648 29.460 0.314 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535