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 3jyi_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELGEAIPN 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 0.000 175.256 175.328 -0.121 0.000 0.993 26 H CA 0.000 56.008 56.048 -0.066 0.000 1.023 26 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 27 P HA -0.180 nan 4.420 nan 0.000 0.217 27 P C 1.151 178.351 177.300 -0.167 0.000 1.151 27 P CA 1.328 64.256 63.100 -0.288 0.000 0.849 27 P CB 0.451 31.927 31.700 -0.373 0.000 0.787 28 E N -1.448 118.722 120.200 -0.049 0.000 2.216 28 E HA -0.054 4.296 4.350 0.000 0.000 0.192 28 E C 1.894 178.423 176.600 -0.119 0.000 0.988 28 E CA 1.122 57.445 56.400 -0.128 0.000 0.834 28 E CB -0.997 28.448 29.700 -0.425 0.000 0.772 28 E HN 0.292 nan 8.360 nan 0.000 0.479 29 T N 1.877 116.389 114.554 -0.071 0.000 2.777 29 T HA -0.109 4.241 4.350 0.000 0.000 0.266 29 T C 1.881 176.422 174.700 -0.265 0.000 1.040 29 T CA 0.554 62.584 62.100 -0.116 0.000 1.141 29 T CB -0.207 68.630 68.868 -0.052 0.000 0.868 29 T HN 0.020 nan 8.240 nan 0.000 0.444 30 L N 1.487 122.560 121.223 -0.251 0.000 2.042 30 L HA -0.049 4.292 4.340 0.000 0.000 0.210 30 L C 2.455 179.134 176.870 -0.319 0.000 1.076 30 L CA 1.426 56.078 54.840 -0.313 0.000 0.749 30 L CB -0.826 41.112 42.059 -0.202 0.000 0.893 30 L HN 0.077 nan 8.230 nan 0.000 0.432 31 V N -0.274 119.507 119.914 -0.222 0.000 2.332 31 V HA -0.307 3.813 4.120 0.000 0.000 0.248 31 V C 2.646 178.627 176.094 -0.187 0.000 1.055 31 V CA 2.016 64.204 62.300 -0.186 0.000 1.038 31 V CB -0.675 31.074 31.823 -0.124 0.000 0.651 31 V HN 0.476 nan 8.190 nan 0.000 0.450 32 K N 0.328 120.624 120.400 -0.174 0.000 2.097 32 K HA -0.093 4.228 4.320 0.000 0.000 0.205 32 K C 1.852 178.339 176.600 -0.188 0.000 1.050 32 K CA 1.560 57.760 56.287 -0.145 0.000 0.938 32 K CB -0.730 31.706 32.500 -0.107 0.000 0.718 32 K HN 0.257 nan 8.250 nan 0.000 0.442 33 V N 1.347 121.086 119.914 -0.292 0.000 2.233 33 V HA -0.307 3.813 4.120 0.000 0.000 0.247 33 V C 2.184 178.086 176.094 -0.320 0.000 1.050 33 V CA 2.301 64.404 62.300 -0.329 0.000 1.010 33 V CB -0.442 31.080 31.823 -0.503 0.000 0.637 33 V HN 0.378 nan 8.190 nan 0.000 0.444 34 K N -0.287 119.843 120.400 -0.451 0.000 2.074 34 K HA -0.275 4.046 4.320 0.000 0.000 0.209 34 K C 1.945 178.448 176.600 -0.162 0.000 1.048 34 K CA 2.027 58.093 56.287 -0.369 0.000 0.926 34 K CB -0.364 31.916 32.500 -0.366 0.000 0.713 34 K HN 0.526 nan 8.250 nan 0.000 0.444 35 D N 0.220 120.538 120.400 -0.138 0.000 2.178 35 D HA -0.113 4.527 4.640 0.000 0.000 0.201 35 D C 1.663 177.933 176.300 -0.050 0.000 0.980 35 D CA 1.158 55.112 54.000 -0.077 0.000 0.842 35 D CB 0.070 40.829 40.800 -0.069 0.000 0.948 35 D HN 0.225 nan 8.370 nan 0.000 0.472 36 A N 0.332 123.116 122.820 -0.059 0.000 1.930 36 A HA -0.155 4.165 4.320 0.000 0.000 0.217 36 A C 2.086 179.678 177.584 0.013 0.000 1.175 36 A CA 1.307 53.331 52.037 -0.022 0.000 0.627 36 A CB -0.511 18.474 19.000 -0.025 0.000 0.815 36 A HN 0.284 nan 8.150 nan 0.000 0.443 37 E N 0.067 120.282 120.200 0.024 0.000 2.058 37 E HA -0.212 4.138 4.350 0.000 0.000 0.194 37 E C 1.453 178.083 176.600 0.050 0.000 0.997 37 E CA 1.369 57.813 56.400 0.073 0.000 0.801 37 E CB -0.266 29.506 29.700 0.121 0.000 0.746 37 E HN 0.562 nan 8.360 nan 0.000 0.450 38 D N 0.599 121.013 120.400 0.024 0.000 2.117 38 D HA -0.154 4.486 4.640 0.000 0.000 0.197 38 D C 2.021 178.332 176.300 0.018 0.000 0.987 38 D CA 0.934 54.945 54.000 0.019 0.000 0.829 38 D CB -0.242 40.560 40.800 0.003 0.000 0.961 38 D HN 0.126 nan 8.370 nan 0.000 0.460 39 Q N -0.172 119.635 119.800 0.012 0.000 2.230 39 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 39 Q C 2.351 178.362 176.000 0.019 0.000 0.963 39 Q CA 0.527 56.336 55.803 0.011 0.000 0.866 39 Q CB 0.069 28.809 28.738 0.003 0.000 0.931 39 Q HN 0.394 nan 8.270 nan 0.000 0.452 40 L N -1.171 120.070 121.223 0.030 0.000 2.556 40 L HA 0.232 4.573 4.340 0.000 0.000 0.226 40 L C 0.924 177.820 176.870 0.044 0.000 1.089 40 L CA 0.303 55.166 54.840 0.038 0.000 0.864 40 L CB -0.034 42.056 42.059 0.050 0.000 1.067 40 L HN 0.238 nan 8.230 nan 0.000 0.477 41 G N 1.349 110.176 108.800 0.046 0.000 2.314 41 G HA2 -0.082 3.878 3.960 0.000 0.000 0.292 41 G HA3 -0.082 3.878 3.960 0.000 0.000 0.292 41 G C 0.011 174.947 174.900 0.061 0.000 1.059 41 G CA 0.360 45.488 45.100 0.047 0.000 0.982 41 G HN 0.605 nan 8.290 nan 0.000 0.505 42 A N -0.636 122.233 122.820 0.083 0.000 2.612 42 A HA 0.848 5.168 4.320 0.000 0.000 0.293 42 A C 0.141 177.818 177.584 0.156 0.000 1.075 42 A CA -0.640 51.462 52.037 0.108 0.000 0.680 42 A CB 1.005 20.071 19.000 0.110 0.000 1.279 42 A HN 0.582 nan 8.150 nan 0.000 0.411 43 R N -0.210 120.403 120.500 0.189 0.000 2.734 43 R HA 0.445 4.785 4.340 0.000 0.000 0.266 43 R C -0.911 175.620 176.300 0.384 0.000 1.044 43 R CA 0.092 56.360 56.100 0.279 0.000 1.128 43 R CB 0.612 31.060 30.300 0.247 0.000 1.010 43 R HN 0.408 nan 8.270 nan 0.000 0.461 44 V N 1.300 121.458 119.914 0.408 0.000 2.577 44 V HA 0.419 4.539 4.120 0.000 0.000 0.303 44 V C 0.200 176.463 176.094 0.283 0.000 1.042 44 V CA -0.821 61.655 62.300 0.293 0.000 0.872 44 V CB 2.067 34.033 31.823 0.238 0.000 0.998 44 V HN 0.956 nan 8.190 nan 0.000 0.423 45 G N 2.745 111.442 108.800 -0.172 0.000 2.371 45 G HA2 0.632 4.592 3.960 0.000 0.000 0.326 45 G HA3 0.632 4.592 3.960 0.000 0.000 0.326 45 G C -1.739 173.204 174.900 0.071 0.000 1.127 45 G CA -0.458 44.559 45.100 -0.139 0.000 0.885 45 G HN 0.711 nan 8.290 nan 0.000 0.477 46 Y N 1.697 122.031 120.300 0.057 0.000 2.399 46 Y HA 0.626 5.176 4.550 0.001 0.000 0.327 46 Y C -1.332 174.609 175.900 0.068 0.000 1.111 46 Y CA -1.000 57.132 58.100 0.053 0.000 1.047 46 Y CB 1.583 40.104 38.460 0.102 0.000 1.259 46 Y HN 0.611 nan 8.280 nan 0.000 0.434 47 I N 4.787 125.088 120.570 -0.448 0.000 2.865 47 I HA 0.490 4.660 4.170 0.000 0.000 0.302 47 I C -1.668 174.149 176.117 -0.500 0.000 1.140 47 I CA -0.678 60.441 61.300 -0.302 0.000 1.021 47 I CB 2.283 40.227 38.000 -0.093 0.000 1.233 47 I HN 0.779 nan 8.210 nan 0.000 0.427 48 E N 6.681 126.736 120.200 -0.241 0.000 2.244 48 E HA 0.487 4.837 4.350 0.000 0.000 0.260 48 E C -1.951 174.599 176.600 -0.082 0.000 0.884 48 E CA -0.550 55.746 56.400 -0.174 0.000 0.777 48 E CB 1.575 31.243 29.700 -0.053 0.000 1.197 48 E HN 0.498 nan 8.360 nan 0.000 0.416 49 L N 3.156 124.338 121.223 -0.069 0.000 2.334 49 L HA 0.395 4.735 4.340 0.000 0.000 0.276 49 L C -0.036 176.817 176.870 -0.027 0.000 1.014 49 L CA -0.936 53.882 54.840 -0.038 0.000 0.815 49 L CB 1.792 43.836 42.059 -0.024 0.000 1.268 49 L HN 0.603 nan 8.230 nan 0.000 0.428 50 D N 2.135 122.520 120.400 -0.025 0.000 2.343 50 D HA 0.004 4.644 4.640 0.000 0.000 0.255 50 D C 0.821 177.125 176.300 0.007 0.000 1.187 50 D CA -0.363 53.630 54.000 -0.013 0.000 0.875 50 D CB 1.620 42.410 40.800 -0.018 0.000 1.136 50 D HN 0.379 nan 8.370 nan 0.000 0.469 51 L N 5.875 127.115 121.223 0.027 0.000 2.127 51 L HA -0.177 4.163 4.340 0.000 0.000 0.211 51 L C 1.589 178.469 176.870 0.016 0.000 1.089 51 L CA 1.634 56.493 54.840 0.032 0.000 0.757 51 L CB -0.437 41.654 42.059 0.053 0.000 0.899 51 L HN 0.424 nan 8.230 nan 0.000 0.434 52 N N -0.922 117.785 118.700 0.012 0.000 2.178 52 N HA -0.080 4.660 4.740 0.000 0.000 0.189 52 N C 1.957 177.468 175.510 0.000 0.000 1.048 52 N CA 1.700 54.753 53.050 0.004 0.000 0.855 52 N CB -0.571 37.917 38.487 0.003 0.000 1.028 52 N HN 0.483 nan 8.380 nan 0.000 0.441 53 S N -0.620 115.079 115.700 -0.001 0.000 2.428 53 S HA 0.085 4.555 4.470 0.000 0.000 0.230 53 S C 1.615 176.212 174.600 -0.005 0.000 1.014 53 S CA 1.205 59.403 58.200 -0.004 0.000 0.957 53 S CB -0.324 62.873 63.200 -0.005 0.000 0.784 53 S HN 0.531 nan 8.310 nan 0.000 0.499 54 G N 1.460 110.257 108.800 -0.004 0.000 2.184 54 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 54 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 54 G C 0.038 174.933 174.900 -0.008 0.000 0.975 54 G CA 0.452 45.549 45.100 -0.006 0.000 0.642 54 G HN 0.822 nan 8.290 nan 0.000 0.536 55 K N 0.642 121.036 120.400 -0.009 0.000 2.436 55 K HA 0.375 4.695 4.320 0.000 0.000 0.275 55 K C 0.681 177.274 176.600 -0.012 0.000 0.999 55 K CA -0.453 55.828 56.287 -0.009 0.000 0.980 55 K CB 0.085 32.579 32.500 -0.010 0.000 0.919 55 K HN 0.282 nan 8.250 nan 0.000 0.484 56 I N 6.323 126.890 120.570 -0.007 0.000 2.396 56 I HA -0.030 4.140 4.170 0.000 0.000 0.289 56 I C 0.972 177.088 176.117 -0.001 0.000 1.056 56 I CA -0.130 61.169 61.300 -0.003 0.000 1.365 56 I CB 0.670 38.676 38.000 0.009 0.000 1.407 56 I HN 0.636 nan 8.210 nan 0.000 0.509 57 L N 4.383 125.602 121.223 -0.006 0.000 2.463 57 L HA 0.282 4.623 4.340 0.000 0.000 0.219 57 L C 0.347 177.235 176.870 0.029 0.000 1.088 57 L CA 0.472 55.306 54.840 -0.008 0.000 0.849 57 L CB 0.048 42.078 42.059 -0.048 0.000 1.012 57 L HN 0.580 nan 8.230 nan 0.000 0.468 58 E N -0.158 120.086 120.200 0.073 0.000 2.400 58 E HA 0.428 4.779 4.350 0.000 0.000 0.285 58 E C -1.380 175.354 176.600 0.223 0.000 1.005 58 E CA -0.401 56.093 56.400 0.157 0.000 0.816 58 E CB 1.829 31.676 29.700 0.244 0.000 1.220 58 E HN 0.030 nan 8.360 nan 0.000 0.426 59 S N 1.923 117.775 115.700 0.254 0.000 2.547 59 S HA 0.818 5.288 4.470 0.000 0.000 0.270 59 S C -1.645 173.178 174.600 0.372 0.000 1.150 59 S CA -0.873 57.505 58.200 0.297 0.000 0.850 59 S CB 1.022 64.317 63.200 0.158 0.000 1.118 59 S HN 0.476 nan 8.310 nan 0.000 0.461 60 F N 2.383 122.450 119.950 0.195 0.000 2.689 60 F HA 0.566 5.094 4.527 0.001 0.000 0.332 60 F C 0.145 176.044 175.800 0.165 0.000 1.209 60 F CA -0.475 57.609 58.000 0.141 0.000 1.028 60 F CB 1.482 40.543 39.000 0.102 0.000 1.291 60 F HN 0.929 nan 8.300 nan 0.000 0.500 61 R N 3.627 123.904 120.500 -0.371 0.000 3.333 61 R HA -0.173 4.167 4.340 0.000 0.000 0.256 61 R C -2.283 174.055 176.300 0.065 0.000 1.010 61 R CA 0.578 56.572 56.100 -0.177 0.000 0.680 61 R CB -1.450 28.774 30.300 -0.125 0.000 1.102 61 R HN 0.436 nan 8.270 nan 0.000 0.440 62 P HA -0.157 nan 4.420 nan 0.000 0.220 62 P C 0.295 177.652 177.300 0.095 0.000 1.148 62 P CA 1.251 64.406 63.100 0.091 0.000 0.803 62 P CB 0.235 31.974 31.700 0.064 0.000 0.782 63 E N -0.995 119.243 120.200 0.064 0.000 2.651 63 E HA 0.127 4.477 4.350 0.000 0.000 0.208 63 E C -0.027 176.588 176.600 0.025 0.000 0.997 63 E CA -0.115 56.312 56.400 0.045 0.000 1.020 63 E CB 0.375 30.086 29.700 0.018 0.000 1.052 63 E HN 0.430 nan 8.360 nan 0.000 0.465 64 E N 1.072 121.303 120.200 0.052 0.000 2.280 64 E HA 0.370 4.720 4.350 0.000 0.000 0.264 64 E C -0.119 176.427 176.600 -0.090 0.000 1.064 64 E CA -0.561 55.797 56.400 -0.069 0.000 0.900 64 E CB 1.444 31.045 29.700 -0.166 0.000 1.123 64 E HN -0.058 nan 8.360 nan 0.000 0.418 65 R N 1.205 121.534 120.500 -0.285 0.000 2.368 65 R HA 0.465 4.806 4.340 0.000 0.000 0.302 65 R C -0.888 175.114 176.300 -0.496 0.000 1.002 65 R CA -0.274 55.689 56.100 -0.227 0.000 0.929 65 R CB 0.707 30.912 30.300 -0.159 0.000 1.073 65 R HN 0.339 nan 8.270 nan 0.000 0.464 66 F N 1.910 121.748 119.950 -0.187 0.000 2.588 66 F HA 0.397 4.924 4.527 0.000 0.000 0.314 66 F C -2.029 173.600 175.800 -0.286 0.000 1.069 66 F CA -2.904 54.962 58.000 -0.222 0.000 0.931 66 F CB 1.807 40.642 39.000 -0.276 0.000 1.260 66 F HN 0.294 nan 8.300 nan 0.000 0.465 67 P HA 0.158 nan 4.420 nan 0.000 0.267 67 P C 0.396 177.644 177.300 -0.087 0.000 1.209 67 P CA 0.252 63.334 63.100 -0.030 0.000 0.763 67 P CB 0.539 32.261 31.700 0.035 0.000 0.816 68 M N 2.340 121.900 119.600 -0.066 0.000 2.159 68 M HA -0.139 4.341 4.480 0.000 0.000 0.263 68 M C 0.980 177.415 176.300 0.225 0.000 1.063 68 M CA 1.554 56.886 55.300 0.054 0.000 1.110 68 M CB -0.497 32.175 32.600 0.120 0.000 1.374 68 M HN 0.437 nan 8.290 nan 0.000 0.411 69 M N -1.839 117.871 119.600 0.183 0.000 7.319 69 M HA -0.343 4.137 4.480 0.000 0.000 0.133 69 M C 0.989 177.493 176.300 0.339 0.000 0.480 69 M CA 1.002 56.433 55.300 0.219 0.000 1.311 69 M CB -1.297 31.413 32.600 0.183 0.000 0.421 69 M HN 0.009 nan 8.290 nan 0.000 0.169 70 S N -0.587 115.256 115.700 0.239 0.000 2.584 70 S HA -0.085 4.386 4.470 0.000 0.000 0.240 70 S C 1.387 176.003 174.600 0.026 0.000 0.975 70 S CA 1.434 59.720 58.200 0.142 0.000 0.949 70 S CB -0.444 62.796 63.200 0.067 0.000 0.761 70 S HN 0.629 nan 8.310 nan 0.000 0.536 71 T N 1.749 116.393 114.554 0.151 0.000 2.929 71 T HA -0.079 4.271 4.350 0.000 0.000 0.271 71 T C 1.309 176.075 174.700 0.110 0.000 1.085 71 T CA 1.042 63.220 62.100 0.129 0.000 1.125 71 T CB -0.375 68.647 68.868 0.257 0.000 0.874 71 T HN 0.756 nan 8.240 nan 0.000 0.494 72 F N 1.222 121.214 119.950 0.069 0.000 2.407 72 F HA 0.211 4.738 4.527 0.001 0.000 0.299 72 F C 1.798 177.617 175.800 0.031 0.000 1.097 72 F CA 0.476 58.505 58.000 0.048 0.000 1.422 72 F CB -0.440 38.572 39.000 0.021 0.000 1.067 72 F HN -0.030 nan 8.300 nan 0.000 0.539 73 K N 0.985 120.816 120.400 -0.949 0.000 2.281 73 K HA -0.081 4.240 4.320 0.000 0.000 0.203 73 K C 2.087 178.497 176.600 -0.317 0.000 1.046 73 K CA 1.315 57.111 56.287 -0.818 0.000 0.938 73 K CB -0.468 31.614 32.500 -0.697 0.000 0.737 73 K HN 0.330 nan 8.250 nan 0.000 0.458 74 V N 1.331 121.149 119.914 -0.160 0.000 2.323 74 V HA -0.202 3.919 4.120 0.000 0.000 0.244 74 V C 2.126 178.244 176.094 0.040 0.000 1.041 74 V CA 1.234 63.518 62.300 -0.027 0.000 1.025 74 V CB -0.301 31.535 31.823 0.023 0.000 0.656 74 V HN 0.140 nan 8.190 nan 0.000 0.451 75 L N -0.599 120.668 121.223 0.073 0.000 2.042 75 L HA -0.183 4.158 4.340 0.000 0.000 0.210 75 L C 2.259 179.221 176.870 0.152 0.000 1.076 75 L CA 1.747 56.683 54.840 0.160 0.000 0.749 75 L CB -1.166 41.012 42.059 0.198 0.000 0.893 75 L HN 0.324 nan 8.230 nan 0.000 0.432 76 L N -0.867 120.401 121.223 0.074 0.000 1.989 76 L HA -0.244 4.097 4.340 0.000 0.000 0.211 76 L C 2.467 179.314 176.870 -0.038 0.000 1.071 76 L CA 1.864 56.720 54.840 0.028 0.000 0.749 76 L CB -0.977 41.068 42.059 -0.025 0.000 0.890 76 L HN 0.285 nan 8.230 nan 0.000 0.431 77 c N 0.386 118.956 118.600 -0.050 0.000 2.432 77 c HA 0.011 4.581 4.570 0.000 0.000 0.282 77 c C 2.718 176.846 174.090 0.064 0.000 1.388 77 c CA 0.454 56.771 56.329 -0.021 0.000 1.777 77 c CB -1.996 40.478 42.510 -0.060 0.000 1.882 77 c HN 0.799 nan 8.230 nan 0.000 0.520 78 G N 0.383 109.228 108.800 0.075 0.000 2.402 78 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 78 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 78 G C 1.861 176.707 174.900 -0.090 0.000 1.162 78 G CA 0.926 46.091 45.100 0.108 0.000 0.777 78 G HN 0.578 nan 8.290 nan 0.000 0.539 79 A N 0.245 122.863 122.820 -0.337 0.000 1.898 79 A HA 0.103 4.423 4.320 0.000 0.000 0.216 79 A C 2.595 179.906 177.584 -0.455 0.000 1.181 79 A CA 1.727 53.197 52.037 -0.945 0.000 0.620 79 A CB -0.647 17.876 19.000 -0.796 0.000 0.819 79 A HN 0.236 nan 8.150 nan 0.000 0.442 80 V N 0.197 119.983 119.914 -0.215 0.000 2.287 80 V HA -0.285 3.836 4.120 0.000 0.000 0.248 80 V C 2.565 178.626 176.094 -0.054 0.000 1.053 80 V CA 2.078 64.315 62.300 -0.105 0.000 1.027 80 V CB -0.818 30.978 31.823 -0.046 0.000 0.646 80 V HN 0.567 nan 8.190 nan 0.000 0.447 81 L N -0.181 121.037 121.223 -0.008 0.000 2.093 81 L HA -0.151 4.189 4.340 0.000 0.000 0.208 81 L C 2.705 179.571 176.870 -0.006 0.000 1.085 81 L CA 1.670 56.529 54.840 0.031 0.000 0.755 81 L CB -0.633 41.473 42.059 0.078 0.000 0.904 81 L HN 0.374 nan 8.230 nan 0.000 0.435 82 S N -0.122 115.544 115.700 -0.056 0.000 2.383 82 S HA -0.177 4.294 4.470 0.000 0.000 0.229 82 S C 2.155 176.736 174.600 -0.030 0.000 1.030 82 S CA 1.235 59.418 58.200 -0.029 0.000 1.002 82 S CB -0.055 63.095 63.200 -0.084 0.000 0.829 82 S HN 0.361 nan 8.310 nan 0.000 0.467 83 R N 0.179 120.638 120.500 -0.068 0.000 2.075 83 R HA 0.052 4.392 4.340 0.000 0.000 0.226 83 R C 2.290 178.583 176.300 -0.011 0.000 1.114 83 R CA 1.279 57.355 56.100 -0.039 0.000 0.972 83 R CB -0.980 29.286 30.300 -0.056 0.000 0.869 83 R HN 0.339 nan 8.270 nan 0.000 0.437 84 V N 2.596 122.507 119.914 -0.005 0.000 2.282 84 V HA -0.272 3.848 4.120 0.000 0.000 0.249 84 V C 1.647 177.747 176.094 0.009 0.000 1.057 84 V CA 2.139 64.444 62.300 0.009 0.000 1.032 84 V CB -0.550 31.285 31.823 0.021 0.000 0.645 84 V HN 0.236 nan 8.190 nan 0.000 0.447 85 D N 0.275 120.681 120.400 0.010 0.000 2.221 85 D HA -0.096 4.545 4.640 0.000 0.000 0.204 85 D C 1.834 178.143 176.300 0.016 0.000 0.982 85 D CA 1.586 55.594 54.000 0.014 0.000 0.857 85 D CB -0.174 40.639 40.800 0.021 0.000 0.934 85 D HN 0.522 nan 8.370 nan 0.000 0.475 86 A N -0.638 122.191 122.820 0.015 0.000 2.345 86 A HA 0.484 4.804 4.320 0.000 0.000 0.225 86 A C 1.623 179.216 177.584 0.015 0.000 1.243 86 A CA 0.703 52.751 52.037 0.018 0.000 0.875 86 A CB -0.071 18.943 19.000 0.023 0.000 0.929 86 A HN 0.182 nan 8.150 nan 0.000 0.502 87 G N -0.648 108.159 108.800 0.012 0.000 2.153 87 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 87 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 87 G C 0.421 175.328 174.900 0.012 0.000 0.994 87 G CA 0.636 45.743 45.100 0.012 0.000 0.698 87 G HN 0.607 nan 8.290 nan 0.000 0.521 88 Q N -0.937 118.868 119.800 0.009 0.000 2.194 88 Q HA 0.445 4.785 4.340 0.000 0.000 0.214 88 Q C 0.393 176.397 176.000 0.007 0.000 0.838 88 Q CA 0.520 56.328 55.803 0.008 0.000 0.972 88 Q CB 1.015 29.756 28.738 0.006 0.000 1.131 88 Q HN 0.516 nan 8.270 nan 0.000 0.498 89 E N 0.445 120.650 120.200 0.008 0.000 2.396 89 E HA 0.206 4.556 4.350 0.000 0.000 0.280 89 E C -1.877 174.733 176.600 0.017 0.000 1.065 89 E CA -0.359 56.048 56.400 0.011 0.000 0.831 89 E CB 1.278 30.980 29.700 0.003 0.000 1.272 89 E HN 0.003 nan 8.360 nan 0.000 0.443 90 Q N 2.679 122.492 119.800 0.022 0.000 2.304 90 Q HA 0.358 4.698 4.340 0.000 0.000 0.270 90 Q C 0.084 176.105 176.000 0.036 0.000 1.035 90 Q CA -0.790 55.028 55.803 0.026 0.000 0.781 90 Q CB 1.966 30.718 28.738 0.024 0.000 1.261 90 Q HN 0.460 nan 8.270 nan 0.000 0.444 91 L N 1.654 122.905 121.223 0.047 0.000 2.187 91 L HA -0.096 4.244 4.340 0.000 0.000 0.213 91 L C 1.896 178.798 176.870 0.054 0.000 1.100 91 L CA 2.165 57.047 54.840 0.071 0.000 0.765 91 L CB -0.636 41.477 42.059 0.091 0.000 0.904 91 L HN 0.955 nan 8.230 nan 0.000 0.437 92 G N -1.650 107.173 108.800 0.038 0.000 2.712 92 G HA2 -0.126 3.835 3.960 0.000 0.000 0.212 92 G HA3 -0.126 3.835 3.960 0.000 0.000 0.212 92 G C 1.016 175.931 174.900 0.025 0.000 1.142 92 G CA -0.328 44.790 45.100 0.030 0.000 0.789 92 G HN 0.283 nan 8.290 nan 0.000 0.535 93 R N 0.691 121.207 120.500 0.026 0.000 2.522 93 R HA 0.226 4.566 4.340 0.000 0.000 0.284 93 R C 0.160 176.471 176.300 0.019 0.000 1.032 93 R CA -0.365 55.751 56.100 0.027 0.000 1.049 93 R CB 0.289 30.607 30.300 0.030 0.000 0.956 93 R HN 0.172 nan 8.270 nan 0.000 0.422 94 R N 4.920 125.434 120.500 0.023 0.000 2.407 94 R HA 0.384 4.724 4.340 0.000 0.000 0.303 94 R C -0.898 175.400 176.300 -0.003 0.000 0.981 94 R CA -0.514 55.578 56.100 -0.014 0.000 0.905 94 R CB 0.897 31.183 30.300 -0.024 0.000 1.099 94 R HN 0.598 nan 8.270 nan 0.000 0.459 95 I N 3.586 124.125 120.570 -0.053 0.000 2.433 95 I HA 0.305 4.475 4.170 0.000 0.000 0.292 95 I C -0.712 175.387 176.117 -0.030 0.000 1.001 95 I CA -0.984 60.337 61.300 0.035 0.000 1.119 95 I CB 1.935 39.980 38.000 0.075 0.000 1.289 95 I HN 0.697 nan 8.210 nan 0.000 0.438 96 H N 4.887 124.026 119.070 0.114 0.000 2.529 96 H HA 0.646 5.202 4.556 0.000 0.000 0.348 96 H C -1.137 174.264 175.328 0.121 0.000 1.152 96 H CA -0.344 55.722 56.048 0.030 0.000 1.202 96 H CB 1.570 31.315 29.762 -0.029 0.000 1.562 96 H HN 0.469 nan 8.280 nan 0.000 0.515 97 Y N -1.600 118.770 120.300 0.117 0.000 2.728 97 Y HA 0.672 5.222 4.550 0.000 0.000 0.330 97 Y C -0.582 175.351 175.900 0.055 0.000 1.234 97 Y CA -1.299 56.840 58.100 0.065 0.000 1.070 97 Y CB 1.094 39.575 38.460 0.035 0.000 1.300 97 Y HN 0.554 nan 8.280 nan 0.000 0.467 98 S N -0.285 115.543 115.700 0.212 0.000 2.607 98 S HA 0.206 4.677 4.470 0.000 0.000 0.303 98 S C 0.718 175.401 174.600 0.138 0.000 1.086 98 S CA -0.384 57.877 58.200 0.102 0.000 0.995 98 S CB 1.819 65.059 63.200 0.067 0.000 1.084 98 S HN 0.855 nan 8.310 nan 0.000 0.507 99 Q N 2.617 122.462 119.800 0.074 0.000 2.173 99 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 99 Q C 1.463 177.502 176.000 0.064 0.000 0.989 99 Q CA 2.610 58.455 55.803 0.069 0.000 0.872 99 Q CB -0.492 28.267 28.738 0.035 0.000 0.909 99 Q HN 0.781 nan 8.270 nan 0.000 0.420 100 N N -0.518 118.213 118.700 0.051 0.000 2.550 100 N HA -0.104 4.636 4.740 0.000 0.000 0.186 100 N C 0.627 176.154 175.510 0.029 0.000 1.110 100 N CA 1.205 54.273 53.050 0.030 0.000 0.912 100 N CB 0.025 38.522 38.487 0.016 0.000 0.968 100 N HN 0.296 nan 8.380 nan 0.000 0.448 101 D N -0.541 119.897 120.400 0.063 0.000 2.271 101 D HA -0.005 4.635 4.640 0.000 0.000 0.206 101 D C -0.114 176.199 176.300 0.021 0.000 0.967 101 D CA 0.095 54.120 54.000 0.042 0.000 0.867 101 D CB 0.142 40.995 40.800 0.089 0.000 0.960 101 D HN 0.160 nan 8.370 nan 0.000 0.509 102 L N 1.933 123.188 121.223 0.053 0.000 2.540 102 L HA -0.010 4.331 4.340 0.000 0.000 0.276 102 L C 0.732 177.616 176.870 0.023 0.000 1.212 102 L CA 0.240 55.101 54.840 0.035 0.000 0.893 102 L CB 0.256 42.352 42.059 0.062 0.000 1.138 102 L HN -0.145 nan 8.230 nan 0.000 0.491 103 V N 0.702 120.629 119.914 0.021 0.000 3.284 103 V HA 0.556 4.676 4.120 0.000 0.000 0.309 103 V C 0.264 176.391 176.094 0.056 0.000 1.190 103 V CA -1.171 61.152 62.300 0.039 0.000 1.038 103 V CB 1.237 33.092 31.823 0.053 0.000 1.198 103 V HN 0.755 nan 8.190 nan 0.000 0.465 104 E N 0.408 120.655 120.200 0.078 0.000 2.452 104 E HA -0.016 4.334 4.350 0.000 0.000 0.261 104 E C -0.705 176.004 176.600 0.183 0.000 0.987 104 E CA 0.103 56.570 56.400 0.111 0.000 0.926 104 E CB -0.069 29.694 29.700 0.104 0.000 0.934 104 E HN 1.036 nan 8.360 nan 0.000 0.452 105 Y N 2.485 122.801 120.300 0.026 0.000 2.947 105 Y HA -0.251 4.299 4.550 0.000 0.000 0.124 105 Y C -1.393 174.518 175.900 0.018 0.000 1.908 105 Y CA 0.981 59.094 58.100 0.022 0.000 0.975 105 Y CB -1.416 37.059 38.460 0.024 0.000 1.591 105 Y HN 0.381 nan 8.280 nan 0.000 0.340 106 S N 5.855 121.395 115.700 -0.267 0.000 2.139 106 S HA 0.234 4.705 4.470 0.000 0.000 0.183 106 S C -1.261 173.184 174.600 -0.258 0.000 1.473 106 S CA -0.223 57.812 58.200 -0.275 0.000 1.263 106 S CB 1.046 64.182 63.200 -0.108 0.000 1.170 106 S HN 0.496 nan 8.310 nan 0.000 0.430 107 P HA -0.115 nan 4.420 nan 0.000 0.216 107 P C 1.471 178.709 177.300 -0.103 0.000 1.150 107 P CA 1.007 63.967 63.100 -0.233 0.000 0.843 107 P CB 0.236 31.764 31.700 -0.287 0.000 0.787 108 V N -0.682 119.173 119.914 -0.098 0.000 2.922 108 V HA -0.040 4.080 4.120 0.000 0.000 0.242 108 V C 2.382 178.544 176.094 0.113 0.000 1.094 108 V CA 2.056 64.365 62.300 0.014 0.000 1.106 108 V CB -1.199 30.619 31.823 -0.009 0.000 0.799 108 V HN 0.171 nan 8.190 nan 0.000 0.474 109 T N -2.079 112.494 114.554 0.033 0.000 2.867 109 T HA -0.175 4.175 4.350 0.000 0.000 0.268 109 T C 1.626 176.467 174.700 0.236 0.000 1.057 109 T CA 1.693 63.868 62.100 0.124 0.000 1.136 109 T CB -0.651 68.157 68.868 -0.099 0.000 0.874 109 T HN 0.635 nan 8.240 nan 0.000 0.466 110 E N 1.434 121.700 120.200 0.109 0.000 2.233 110 E HA -0.135 4.216 4.350 0.000 0.000 0.199 110 E C 1.783 178.425 176.600 0.070 0.000 1.004 110 E CA 0.998 57.451 56.400 0.089 0.000 0.819 110 E CB -0.129 29.588 29.700 0.028 0.000 0.738 110 E HN 0.588 nan 8.360 nan 0.000 0.478 111 K N -0.174 120.268 120.400 0.070 0.000 2.387 111 K HA 0.083 4.403 4.320 0.000 0.000 0.198 111 K C -0.109 176.300 176.600 -0.319 0.000 1.022 111 K CA 0.161 56.389 56.287 -0.098 0.000 1.128 111 K CB 0.444 32.868 32.500 -0.127 0.000 0.853 111 K HN 0.149 nan 8.250 nan 0.000 0.523 112 H N -0.204 118.885 119.070 0.031 0.000 2.790 112 H HA 0.193 4.750 4.556 0.000 0.000 0.232 112 H C 0.775 175.980 175.328 -0.205 0.000 1.313 112 H CA -0.189 55.842 56.048 -0.028 0.000 1.011 112 H CB 0.277 30.060 29.762 0.036 0.000 2.105 112 H HN -0.052 nan 8.280 nan 0.000 0.580 113 L N -0.194 120.954 121.223 -0.126 0.000 2.072 113 L HA -0.106 4.234 4.340 0.000 0.000 0.205 113 L C 2.359 179.110 176.870 -0.198 0.000 1.079 113 L CA 1.874 56.560 54.840 -0.256 0.000 0.752 113 L CB -0.187 41.806 42.059 -0.110 0.000 0.906 113 L HN 0.507 nan 8.230 nan 0.000 0.436 114 T N -3.091 111.404 114.554 -0.099 0.000 2.770 114 T HA -0.149 4.201 4.350 0.000 0.000 0.263 114 T C 1.430 176.142 174.700 0.020 0.000 1.039 114 T CA 1.148 63.225 62.100 -0.039 0.000 1.142 114 T CB -0.339 68.511 68.868 -0.030 0.000 0.868 114 T HN 0.438 nan 8.240 nan 0.000 0.435 115 D N 1.374 121.778 120.400 0.007 0.000 2.366 115 D HA 0.267 4.908 4.640 0.000 0.000 0.205 115 D C 1.330 177.566 176.300 -0.107 0.000 1.022 115 D CA 0.606 54.633 54.000 0.044 0.000 0.868 115 D CB -0.474 40.368 40.800 0.071 0.000 0.953 115 D HN 0.692 nan 8.370 nan 0.000 0.514 116 G N 0.491 109.172 108.800 -0.199 0.000 2.750 116 G HA2 -0.154 3.807 3.960 0.000 0.000 0.228 116 G HA3 -0.154 3.807 3.960 0.000 0.000 0.228 116 G C -0.644 174.175 174.900 -0.135 0.000 1.367 116 G CA 0.075 44.969 45.100 -0.344 0.000 0.871 116 G HN 0.297 nan 8.290 nan 0.000 0.560 117 M N 0.198 119.744 119.600 -0.090 0.000 2.520 117 M HA 0.488 4.968 4.480 0.000 0.000 0.283 117 M C 0.529 176.776 176.300 -0.088 0.000 1.237 117 M CA -0.329 54.902 55.300 -0.114 0.000 0.885 117 M CB 2.673 35.210 32.600 -0.104 0.000 1.727 117 M HN 1.111 nan 8.290 nan 0.000 0.468 118 T N -1.365 113.139 114.554 -0.083 0.000 2.849 118 T HA 0.328 4.679 4.350 0.000 0.000 0.284 118 T C 1.074 175.750 174.700 -0.039 0.000 1.004 118 T CA -0.894 61.181 62.100 -0.042 0.000 1.021 118 T CB 0.956 69.814 68.868 -0.015 0.000 1.013 118 T HN 0.409 nan 8.240 nan 0.000 0.527 119 V N 1.264 121.170 119.914 -0.014 0.000 2.332 119 V HA -0.182 3.938 4.120 0.000 0.000 0.248 119 V C 2.999 179.083 176.094 -0.016 0.000 1.055 119 V CA 2.229 64.519 62.300 -0.018 0.000 1.038 119 V CB -1.044 30.785 31.823 0.011 0.000 0.651 119 V HN 0.932 nan 8.190 nan 0.000 0.450 120 R N 0.126 120.659 120.500 0.055 0.000 2.080 120 R HA -0.232 4.108 4.340 0.000 0.000 0.236 120 R C 2.315 178.636 176.300 0.036 0.000 1.137 120 R CA 2.274 58.470 56.100 0.160 0.000 0.943 120 R CB -0.267 30.141 30.300 0.181 0.000 0.846 120 R HN 0.621 nan 8.270 nan 0.000 0.431 121 E N -0.033 120.150 120.200 -0.028 0.000 2.204 121 E HA -0.178 4.173 4.350 0.000 0.000 0.195 121 E C 1.866 178.356 176.600 -0.182 0.000 0.990 121 E CA 0.713 57.056 56.400 -0.095 0.000 0.821 121 E CB 0.065 29.688 29.700 -0.128 0.000 0.750 121 E HN 0.188 nan 8.360 nan 0.000 0.477 122 L N 0.169 121.278 121.223 -0.190 0.000 2.072 122 L HA -0.120 4.221 4.340 0.000 0.000 0.205 122 L C 2.287 178.959 176.870 -0.330 0.000 1.079 122 L CA 1.219 55.925 54.840 -0.223 0.000 0.752 122 L CB -0.834 41.122 42.059 -0.172 0.000 0.906 122 L HN 0.260 nan 8.230 nan 0.000 0.436 123 c N -1.540 116.787 118.600 -0.455 0.000 2.425 123 c HA -0.143 4.427 4.570 0.000 0.000 0.277 123 c C 3.300 176.741 174.090 -1.081 0.000 1.280 123 c CA 1.243 57.093 56.329 -0.798 0.000 1.744 123 c CB -0.651 41.178 42.510 -1.135 0.000 1.989 123 c HN 0.654 nan 8.230 nan 0.000 0.491 124 S N 0.549 115.650 115.700 -0.998 0.000 2.368 124 S HA -0.136 4.334 4.470 0.000 0.000 0.225 124 S C 1.994 176.364 174.600 -0.382 0.000 1.030 124 S CA 1.822 59.593 58.200 -0.714 0.000 0.999 124 S CB -0.293 62.774 63.200 -0.222 0.000 0.844 124 S HN 0.631 nan 8.310 nan 0.000 0.459 125 A N 1.001 123.640 122.820 -0.301 0.000 1.968 125 A HA 0.365 4.685 4.320 0.000 0.000 0.217 125 A C 2.427 179.884 177.584 -0.211 0.000 1.169 125 A CA 1.592 53.505 52.037 -0.207 0.000 0.638 125 A CB -1.201 17.691 19.000 -0.181 0.000 0.812 125 A HN 0.760 nan 8.150 nan 0.000 0.446 126 A N 0.001 122.659 122.820 -0.270 0.000 1.873 126 A HA -0.006 4.314 4.320 0.000 0.000 0.215 126 A C 2.124 179.575 177.584 -0.221 0.000 1.186 126 A CA 1.486 53.378 52.037 -0.242 0.000 0.616 126 A CB -0.491 18.338 19.000 -0.285 0.000 0.823 126 A HN 0.458 nan 8.150 nan 0.000 0.442 127 I N -1.350 119.059 120.570 -0.267 0.000 2.277 127 I HA -0.142 4.028 4.170 0.000 0.000 0.243 127 I C 2.553 178.611 176.117 -0.100 0.000 1.094 127 I CA 1.580 62.772 61.300 -0.180 0.000 1.393 127 I CB -0.430 37.467 38.000 -0.172 0.000 1.078 127 I HN 0.229 nan 8.210 nan 0.000 0.417 128 T N 0.276 114.764 114.554 -0.110 0.000 2.896 128 T HA 0.018 4.369 4.350 0.000 0.000 0.263 128 T C 1.560 176.247 174.700 -0.021 0.000 1.050 128 T CA 1.074 63.148 62.100 -0.042 0.000 1.140 128 T CB 0.125 68.973 68.868 -0.033 0.000 0.877 128 T HN 0.107 nan 8.240 nan 0.000 0.457 129 M N -0.089 119.489 119.600 -0.036 0.000 2.306 129 M HA 0.355 4.835 4.480 0.000 0.000 0.292 129 M C 1.076 177.425 176.300 0.083 0.000 1.018 129 M CA 0.147 55.455 55.300 0.014 0.000 1.007 129 M CB 0.085 32.663 32.600 -0.036 0.000 1.510 129 M HN 0.133 nan 8.290 nan 0.000 0.537 130 S N 2.305 118.026 115.700 0.035 0.000 3.521 130 S HA -0.142 4.329 4.470 0.000 0.000 0.328 130 S C 0.174 174.846 174.600 0.121 0.000 1.165 130 S CA 0.570 58.823 58.200 0.087 0.000 0.941 130 S CB -1.250 62.050 63.200 0.166 0.000 0.951 130 S HN 0.664 nan 8.310 nan 0.000 0.539 131 D N 0.877 121.237 120.400 -0.066 0.000 2.472 131 D HA 0.052 4.693 4.640 0.000 0.000 0.248 131 D C 1.289 177.536 176.300 -0.088 0.000 1.174 131 D CA 0.110 53.994 54.000 -0.194 0.000 0.883 131 D CB 0.337 41.008 40.800 -0.215 0.000 1.149 131 D HN 0.399 nan 8.370 nan 0.000 0.488 132 N N 2.339 121.015 118.700 -0.039 0.000 2.173 132 N HA -0.104 4.636 4.740 0.000 0.000 0.184 132 N C 1.575 177.097 175.510 0.020 0.000 1.025 132 N CA 0.975 54.061 53.050 0.059 0.000 0.852 132 N CB -0.235 38.333 38.487 0.135 0.000 0.998 132 N HN 0.443 nan 8.380 nan 0.000 0.427 133 T N 1.543 116.069 114.554 -0.047 0.000 2.720 133 T HA -0.084 4.267 4.350 0.000 0.000 0.268 133 T C 1.989 176.607 174.700 -0.137 0.000 1.037 133 T CA 1.342 63.388 62.100 -0.090 0.000 1.144 133 T CB -0.341 68.432 68.868 -0.158 0.000 0.864 133 T HN 0.320 nan 8.240 nan 0.000 0.444 134 A N 1.527 124.248 122.820 -0.166 0.000 1.917 134 A HA 0.010 4.330 4.320 0.000 0.000 0.219 134 A C 2.643 180.159 177.584 -0.113 0.000 1.182 134 A CA 2.084 54.013 52.037 -0.179 0.000 0.633 134 A CB -1.152 17.735 19.000 -0.189 0.000 0.819 134 A HN 0.534 nan 8.150 nan 0.000 0.448 135 A N -0.091 122.694 122.820 -0.058 0.000 1.898 135 A HA -0.174 4.146 4.320 0.000 0.000 0.216 135 A C 1.955 179.601 177.584 0.104 0.000 1.181 135 A CA 1.766 53.804 52.037 0.002 0.000 0.620 135 A CB -0.622 18.410 19.000 0.053 0.000 0.819 135 A HN 0.545 nan 8.150 nan 0.000 0.442 136 N N 0.176 118.971 118.700 0.159 0.000 2.043 136 N HA -0.136 4.604 4.740 0.000 0.000 0.193 136 N C 1.498 177.160 175.510 0.253 0.000 1.037 136 N CA 1.267 54.505 53.050 0.313 0.000 0.851 136 N CB -0.607 38.055 38.487 0.293 0.000 1.027 136 N HN 0.258 nan 8.380 nan 0.000 0.422 137 L N 1.119 122.386 121.223 0.073 0.000 2.051 137 L HA -0.128 4.212 4.340 0.000 0.000 0.214 137 L C 2.184 179.082 176.870 0.047 0.000 1.076 137 L CA 1.247 56.099 54.840 0.020 0.000 0.758 137 L CB -1.195 40.794 42.059 -0.117 0.000 0.890 137 L HN 0.216 nan 8.230 nan 0.000 0.433 138 L N -2.005 119.227 121.223 0.016 0.000 2.156 138 L HA -0.177 4.163 4.340 0.000 0.000 0.208 138 L C 2.422 179.302 176.870 0.017 0.000 1.095 138 L CA 0.485 55.322 54.840 -0.005 0.000 0.770 138 L CB -0.301 41.724 42.059 -0.057 0.000 0.914 138 L HN 0.215 nan 8.230 nan 0.000 0.439 139 L N -0.871 120.377 121.223 0.042 0.000 2.056 139 L HA -0.195 4.145 4.340 0.000 0.000 0.207 139 L C 2.619 179.527 176.870 0.063 0.000 1.078 139 L CA 1.464 56.268 54.840 -0.060 0.000 0.749 139 L CB -0.761 41.086 42.059 -0.354 0.000 0.901 139 L HN 0.231 nan 8.230 nan 0.000 0.433 140 T N -1.361 113.360 114.554 0.278 0.000 2.665 140 T HA -0.260 4.090 4.350 0.000 0.000 0.268 140 T C 1.863 176.643 174.700 0.132 0.000 1.035 140 T CA 2.025 64.290 62.100 0.276 0.000 1.151 140 T CB -0.446 68.554 68.868 0.221 0.000 0.862 140 T HN 0.320 nan 8.240 nan 0.000 0.438 141 T N 2.149 116.752 114.554 0.082 0.000 2.680 141 T HA -0.155 4.196 4.350 0.000 0.000 0.268 141 T C 1.763 176.478 174.700 0.025 0.000 1.033 141 T CA 1.707 63.831 62.100 0.041 0.000 1.152 141 T CB -0.454 68.422 68.868 0.014 0.000 0.859 141 T HN 0.732 nan 8.240 nan 0.000 0.452 142 I N -3.143 117.434 120.570 0.013 0.000 4.082 142 I HA 0.565 4.735 4.170 0.000 0.000 0.337 142 I C 1.203 177.326 176.117 0.010 0.000 1.352 142 I CA 0.196 61.491 61.300 -0.008 0.000 1.097 142 I CB 0.472 38.442 38.000 -0.050 0.000 1.048 142 I HN 0.247 nan 8.210 nan 0.000 0.393 143 G N 0.929 109.754 108.800 0.043 0.000 2.135 143 G HA2 0.162 4.122 3.960 0.000 0.000 0.183 143 G HA3 0.162 4.122 3.960 0.000 0.000 0.183 143 G C 0.627 175.564 174.900 0.060 0.000 1.004 143 G CA -0.220 44.919 45.100 0.067 0.000 0.677 143 G HN 1.507 nan 8.290 nan 0.000 0.512 144 G N -1.071 107.721 108.800 -0.013 0.000 2.757 144 G HA2 0.166 4.126 3.960 0.000 0.000 0.638 144 G HA3 0.166 4.126 3.960 0.000 0.000 0.638 144 G C -0.866 173.826 174.900 -0.347 0.000 1.344 144 G CA 0.171 45.113 45.100 -0.264 0.000 0.855 144 G HN 0.574 nan 8.290 nan 0.000 0.537 145 P HA -0.155 nan 4.420 nan 0.000 0.216 145 P C 1.885 179.075 177.300 -0.183 0.000 1.154 145 P CA 2.391 65.249 63.100 -0.404 0.000 0.865 145 P CB -0.091 31.325 31.700 -0.475 0.000 0.789 146 K N -0.653 119.679 120.400 -0.114 0.000 2.147 146 K HA -0.141 4.179 4.320 0.000 0.000 0.205 146 K C 1.781 178.369 176.600 -0.019 0.000 1.049 146 K CA 1.058 57.318 56.287 -0.046 0.000 0.936 146 K CB -0.532 31.960 32.500 -0.014 0.000 0.722 146 K HN 0.187 nan 8.250 nan 0.000 0.446 147 E N 1.469 121.656 120.200 -0.021 0.000 2.112 147 E HA -0.021 4.330 4.350 0.000 0.000 0.190 147 E C 2.106 178.742 176.600 0.060 0.000 0.979 147 E CA 0.343 56.754 56.400 0.019 0.000 0.814 147 E CB -0.235 29.470 29.700 0.009 0.000 0.762 147 E HN 0.255 nan 8.360 nan 0.000 0.460 148 L N 1.122 122.360 121.223 0.025 0.000 2.013 148 L HA -0.219 4.121 4.340 0.000 0.000 0.212 148 L C 2.180 179.140 176.870 0.149 0.000 1.073 148 L CA 1.671 56.573 54.840 0.104 0.000 0.753 148 L CB -0.481 41.607 42.059 0.048 0.000 0.890 148 L HN 0.173 nan 8.230 nan 0.000 0.432 149 T N -0.218 114.374 114.554 0.063 0.000 2.788 149 T HA -0.154 4.196 4.350 0.000 0.000 0.268 149 T C 1.839 176.598 174.700 0.099 0.000 1.044 149 T CA 1.181 63.319 62.100 0.064 0.000 1.139 149 T CB -0.240 68.638 68.868 0.017 0.000 0.867 149 T HN 0.536 nan 8.240 nan 0.000 0.454 150 A N 1.219 124.095 122.820 0.093 0.000 1.898 150 A HA -0.006 4.314 4.320 0.000 0.000 0.216 150 A C 1.988 179.673 177.584 0.168 0.000 1.181 150 A CA 1.284 53.381 52.037 0.100 0.000 0.620 150 A CB -0.954 18.088 19.000 0.070 0.000 0.819 150 A HN 0.482 nan 8.150 nan 0.000 0.442 151 F N 0.500 120.477 119.950 0.044 0.000 2.095 151 F HA -0.185 4.342 4.527 0.000 0.000 0.298 151 F C 1.770 177.599 175.800 0.048 0.000 1.104 151 F CA 1.517 59.543 58.000 0.043 0.000 1.232 151 F CB -0.378 38.640 39.000 0.031 0.000 0.987 151 F HN 0.134 nan 8.300 nan 0.000 0.475 152 L N 0.351 121.485 121.223 -0.148 0.000 2.042 152 L HA -0.256 4.084 4.340 0.000 0.000 0.210 152 L C 2.712 179.453 176.870 -0.215 0.000 1.076 152 L CA 2.006 56.696 54.840 -0.251 0.000 0.749 152 L CB -1.851 40.179 42.059 -0.048 0.000 0.893 152 L HN 0.352 nan 8.230 nan 0.000 0.432 153 H N -0.040 118.942 119.070 -0.146 0.000 2.353 153 H HA -0.101 4.455 4.556 0.001 0.000 0.300 153 H C 1.682 176.938 175.328 -0.120 0.000 1.090 153 H CA 1.485 57.476 56.048 -0.095 0.000 1.327 153 H CB 0.302 30.095 29.762 0.051 0.000 1.383 153 H HN 0.353 nan 8.280 nan 0.000 0.508 154 N N 0.867 119.592 118.700 0.041 0.000 2.520 154 N HA -0.109 4.631 4.740 0.000 0.000 0.185 154 N C 1.697 177.137 175.510 -0.116 0.000 1.068 154 N CA 1.158 54.213 53.050 0.008 0.000 0.911 154 N CB -0.181 38.332 38.487 0.044 0.000 0.961 154 N HN 0.618 nan 8.380 nan 0.000 0.446 155 M N -3.715 115.733 119.600 -0.254 0.000 2.356 155 M HA 0.453 4.933 4.480 0.000 0.000 0.262 155 M C 0.889 177.026 176.300 -0.271 0.000 1.097 155 M CA 0.165 55.309 55.300 -0.260 0.000 0.991 155 M CB 0.845 33.230 32.600 -0.358 0.000 1.450 155 M HN -0.072 nan 8.290 nan 0.000 0.495 156 G N 0.525 109.092 108.800 -0.390 0.000 2.163 156 G HA2 -0.212 3.748 3.960 0.000 0.000 0.213 156 G HA3 -0.212 3.748 3.960 0.000 0.000 0.213 156 G C -0.589 173.897 174.900 -0.690 0.000 0.991 156 G CA 0.024 44.806 45.100 -0.529 0.000 0.653 156 G HN 0.544 nan 8.290 nan 0.000 0.518 157 D N 0.444 120.497 120.400 -0.578 0.000 2.428 157 D HA 0.471 5.111 4.640 0.000 0.000 0.221 157 D C 0.792 176.823 176.300 -0.448 0.000 1.123 157 D CA -0.477 53.278 54.000 -0.409 0.000 0.869 157 D CB -0.047 40.623 40.800 -0.218 0.000 1.032 157 D HN 0.506 nan 8.370 nan 0.000 0.506 158 H N 1.571 120.529 119.070 -0.186 0.000 2.507 158 H HA 0.208 4.764 4.556 0.000 0.000 0.294 158 H C 1.162 176.475 175.328 -0.025 0.000 1.064 158 H CA -0.276 55.673 56.048 -0.165 0.000 1.138 158 H CB 0.980 30.606 29.762 -0.226 0.000 1.515 158 H HN 0.174 nan 8.280 nan 0.000 0.547 159 V N -0.914 119.024 119.914 0.041 0.000 2.996 159 V HA -0.003 4.118 4.120 0.000 0.000 0.235 159 V C 0.975 177.085 176.094 0.026 0.000 1.205 159 V CA 0.473 62.795 62.300 0.037 0.000 1.225 159 V CB 0.673 32.506 31.823 0.018 0.000 0.995 159 V HN 0.219 nan 8.190 nan 0.000 0.484 160 T N 4.173 118.735 114.554 0.013 0.000 2.930 160 T HA 0.434 4.785 4.350 0.000 0.000 0.306 160 T C -0.120 174.594 174.700 0.023 0.000 1.045 160 T CA 0.142 62.252 62.100 0.016 0.000 1.134 160 T CB 0.109 68.992 68.868 0.024 0.000 0.961 160 T HN 0.640 nan 8.240 nan 0.000 0.545 161 R N 1.560 122.063 120.500 0.005 0.000 2.522 161 R HA 0.618 4.958 4.340 0.000 0.000 0.273 161 R C -2.022 174.244 176.300 -0.056 0.000 1.133 161 R CA -1.019 55.075 56.100 -0.009 0.000 0.969 161 R CB 0.674 30.972 30.300 -0.005 0.000 1.235 161 R HN 0.435 nan 8.270 nan 0.000 0.433 162 L N 2.308 123.478 121.223 -0.089 0.000 2.317 162 L HA 0.494 4.835 4.340 0.000 0.000 0.281 162 L C -0.411 176.348 176.870 -0.185 0.000 1.024 162 L CA 0.153 54.877 54.840 -0.192 0.000 0.810 162 L CB 1.676 43.558 42.059 -0.295 0.000 1.240 162 L HN 0.835 nan 8.230 nan 0.000 0.427 163 D N 2.744 123.029 120.400 -0.192 0.000 2.403 163 D HA 0.181 4.821 4.640 0.000 0.000 0.280 163 D C 0.331 176.560 176.300 -0.119 0.000 1.091 163 D CA 0.210 54.135 54.000 -0.125 0.000 0.884 163 D CB 1.006 41.763 40.800 -0.071 0.000 1.427 163 D HN 0.458 nan 8.370 nan 0.000 0.504 164 R N -0.551 119.857 120.500 -0.153 0.000 3.029 164 R HA 0.500 4.840 4.340 0.000 0.000 0.239 164 R C -0.890 175.317 176.300 -0.156 0.000 1.351 164 R CA -0.769 55.312 56.100 -0.032 0.000 1.052 164 R CB 1.314 31.636 30.300 0.037 0.000 1.354 164 R HN -0.140 nan 8.270 nan 0.000 0.499 165 W N 0.160 121.410 121.300 -0.084 0.000 2.630 165 W HA 0.349 5.010 4.660 0.000 0.000 0.365 165 W C 0.126 176.625 176.519 -0.033 0.000 1.270 165 W CA -0.536 56.772 57.345 -0.062 0.000 1.291 165 W CB 0.339 29.787 29.460 -0.021 0.000 1.440 165 W HN 0.132 nan 8.180 nan 0.000 0.652 166 E N 1.276 121.643 120.200 0.279 0.000 2.338 166 E HA 0.111 4.462 4.350 0.000 0.000 0.272 166 E C -1.717 174.984 176.600 0.168 0.000 1.029 166 E CA -1.256 55.268 56.400 0.206 0.000 0.872 166 E CB 0.982 30.819 29.700 0.227 0.000 1.015 166 E HN 0.047 nan 8.360 nan 0.000 0.417 167 P HA 0.032 nan 4.420 nan 0.000 0.261 167 P C 0.579 177.932 177.300 0.088 0.000 1.268 167 P CA 0.239 63.406 63.100 0.112 0.000 0.833 167 P CB 0.404 32.160 31.700 0.093 0.000 1.231 168 E N 0.847 121.097 120.200 0.084 0.000 2.478 168 E HA -0.074 4.277 4.350 0.000 0.000 0.198 168 E C 1.373 177.996 176.600 0.037 0.000 1.046 168 E CA 0.708 57.144 56.400 0.059 0.000 0.870 168 E CB -0.754 28.982 29.700 0.060 0.000 0.818 168 E HN 0.305 nan 8.360 nan 0.000 0.527 169 L N -1.283 119.954 121.223 0.024 0.000 2.551 169 L HA 0.274 4.614 4.340 0.000 0.000 0.228 169 L C 1.596 178.465 176.870 -0.003 0.000 1.153 169 L CA 1.350 56.171 54.840 -0.032 0.000 0.851 169 L CB -0.511 41.461 42.059 -0.145 0.000 0.959 169 L HN 0.002 nan 8.230 nan 0.000 0.451 170 G N -0.323 108.498 108.800 0.034 0.000 4.125 170 G HA2 0.161 4.121 3.960 0.000 0.000 0.301 170 G HA3 0.161 4.121 3.960 0.000 0.000 0.301 170 G C 0.864 175.786 174.900 0.036 0.000 1.273 170 G CA 0.026 45.153 45.100 0.046 0.000 1.095 170 G HN 0.459 nan 8.290 nan 0.000 0.582 171 E N 0.719 120.934 120.200 0.024 0.000 2.190 171 E HA 0.274 4.624 4.350 0.000 0.000 0.191 171 E C 1.749 178.359 176.600 0.017 0.000 0.978 171 E CA 0.693 57.105 56.400 0.021 0.000 0.839 171 E CB -0.035 29.675 29.700 0.015 0.000 0.787 171 E HN 0.473 nan 8.360 nan 0.000 0.473 172 A N 0.639 123.466 122.820 0.012 0.000 2.745 172 A HA -0.206 4.114 4.320 0.000 0.000 0.296 172 A C 0.175 177.760 177.584 0.002 0.000 1.500 172 A CA 0.641 52.684 52.037 0.009 0.000 0.766 172 A CB -2.713 16.304 19.000 0.029 0.000 1.030 172 A HN 0.394 nan 8.150 nan 0.000 0.489 173 I N 0.563 121.131 120.570 -0.004 0.000 2.752 173 I HA 0.094 4.265 4.170 0.000 0.000 0.289 173 I C -1.559 174.547 176.117 -0.019 0.000 1.197 173 I CA -1.158 60.138 61.300 -0.008 0.000 1.432 173 I CB 0.317 38.312 38.000 -0.009 0.000 1.359 173 I HN 0.184 nan 8.210 nan 0.000 0.571 174 P HA 0.005 nan 4.420 nan 0.000 0.262 174 P C 0.061 177.337 177.300 -0.040 0.000 1.182 174 P CA 0.422 63.503 63.100 -0.032 0.000 0.761 174 P CB 0.324 32.010 31.700 -0.023 0.000 0.795 175 N N -0.601 118.064 118.700 -0.059 0.000 2.951 175 N HA -0.183 4.557 4.740 0.000 0.000 0.213 175 N C 0.076 175.554 175.510 -0.053 0.000 0.877 175 N CA 1.164 54.178 53.050 -0.060 0.000 1.042 175 N CB -1.552 36.908 38.487 -0.046 0.000 1.005 175 N HN 0.522 nan 8.380 nan 0.000 0.604 176 D N 1.941 122.314 120.400 -0.045 0.000 2.401 176 D HA 0.065 4.705 4.640 0.000 0.000 0.254 176 D C 0.902 177.172 176.300 -0.049 0.000 1.192 176 D CA 0.552 54.529 54.000 -0.039 0.000 0.885 176 D CB 0.464 41.246 40.800 -0.029 0.000 1.147 176 D HN 0.228 nan 8.370 nan 0.000 0.478 177 E N 2.684 122.857 120.200 -0.046 0.000 2.489 177 E HA 0.020 4.371 4.350 0.000 0.000 0.193 177 E C 0.247 176.820 176.600 -0.045 0.000 1.057 177 E CA -0.065 56.305 56.400 -0.050 0.000 0.866 177 E CB 0.445 30.119 29.700 -0.043 0.000 0.916 177 E HN 0.310 nan 8.360 nan 0.000 0.500 178 R N 1.843 122.318 120.500 -0.041 0.000 2.537 178 R HA -0.023 4.317 4.340 0.000 0.000 0.280 178 R C -0.252 176.014 176.300 -0.057 0.000 1.058 178 R CA 0.218 56.291 56.100 -0.045 0.000 1.057 178 R CB 0.248 30.526 30.300 -0.037 0.000 0.973 178 R HN 0.040 nan 8.270 nan 0.000 0.438 179 D N 0.022 120.377 120.400 -0.074 0.000 2.835 179 D HA -0.146 4.495 4.640 0.000 0.000 0.230 179 D C -0.203 176.055 176.300 -0.070 0.000 1.130 179 D CA 1.755 55.699 54.000 -0.094 0.000 0.738 179 D CB -1.269 39.470 40.800 -0.102 0.000 1.090 179 D HN 0.741 nan 8.370 nan 0.000 0.433 180 T N -3.905 110.611 114.554 -0.062 0.000 2.942 180 T HA 0.745 5.095 4.350 0.000 0.000 0.289 180 T C 0.079 174.744 174.700 -0.058 0.000 1.044 180 T CA -0.402 61.656 62.100 -0.071 0.000 1.023 180 T CB 3.432 72.255 68.868 -0.074 0.000 1.123 180 T HN 0.030 nan 8.240 nan 0.000 0.512 181 T N 0.247 114.750 114.554 -0.085 0.000 2.804 181 T HA 0.682 5.032 4.350 0.000 0.000 0.290 181 T C -1.276 173.420 174.700 -0.007 0.000 1.099 181 T CA -0.925 61.153 62.100 -0.037 0.000 1.011 181 T CB 1.436 70.299 68.868 -0.008 0.000 1.291 181 T HN 0.741 nan 8.240 nan 0.000 0.523 182 M N 1.946 121.577 119.600 0.052 0.000 2.508 182 M HA 0.380 4.860 4.480 0.000 0.000 0.327 182 M C -1.816 174.581 176.300 0.162 0.000 1.160 182 M CA -2.187 53.188 55.300 0.124 0.000 0.980 182 M CB 2.239 34.889 32.600 0.085 0.000 1.693 182 M HN 0.372 nan 8.290 nan 0.000 0.452 183 P HA -0.193 nan 4.420 nan 0.000 0.215 183 P C 0.993 178.353 177.300 0.100 0.000 1.157 183 P CA 1.791 65.004 63.100 0.189 0.000 0.874 183 P CB 0.011 31.792 31.700 0.135 0.000 0.790 184 A N -0.360 122.507 122.820 0.078 0.000 1.902 184 A HA -0.141 4.180 4.320 0.000 0.000 0.217 184 A C 2.303 179.906 177.584 0.032 0.000 1.181 184 A CA 2.243 54.305 52.037 0.042 0.000 0.623 184 A CB -1.575 17.447 19.000 0.037 0.000 0.818 184 A HN 0.211 nan 8.150 nan 0.000 0.443 185 A N -0.873 121.972 122.820 0.041 0.000 1.841 185 A HA -0.070 4.251 4.320 0.000 0.000 0.214 185 A C 2.181 179.782 177.584 0.030 0.000 1.195 185 A CA 2.288 54.337 52.037 0.020 0.000 0.611 185 A CB -0.601 18.408 19.000 0.016 0.000 0.835 185 A HN 0.599 nan 8.150 nan 0.000 0.443 186 M N 0.663 120.306 119.600 0.072 0.000 2.108 186 M HA -0.157 4.323 4.480 0.000 0.000 0.257 186 M C 2.023 178.359 176.300 0.060 0.000 1.071 186 M CA 1.968 57.325 55.300 0.096 0.000 1.093 186 M CB -0.764 31.954 32.600 0.198 0.000 1.345 186 M HN 0.390 nan 8.290 nan 0.000 0.403 187 A N -1.570 121.274 122.820 0.041 0.000 1.872 187 A HA -0.095 4.226 4.320 0.000 0.000 0.214 187 A C 2.219 179.806 177.584 0.006 0.000 1.187 187 A CA 2.084 54.127 52.037 0.011 0.000 0.614 187 A CB -1.340 17.652 19.000 -0.013 0.000 0.826 187 A HN 0.549 nan 8.150 nan 0.000 0.442 188 T N -0.199 114.355 114.554 0.000 0.000 2.759 188 T HA -0.120 4.230 4.350 0.000 0.000 0.269 188 T C 1.979 176.670 174.700 -0.016 0.000 1.042 188 T CA 2.006 64.099 62.100 -0.012 0.000 1.140 188 T CB -0.411 68.444 68.868 -0.022 0.000 0.864 188 T HN 0.545 nan 8.240 nan 0.000 0.455 189 T N 1.971 116.517 114.554 -0.013 0.000 2.732 189 T HA 0.033 4.384 4.350 0.000 0.000 0.261 189 T C 1.884 176.590 174.700 0.011 0.000 1.040 189 T CA 0.712 62.800 62.100 -0.019 0.000 1.145 189 T CB -0.446 68.412 68.868 -0.018 0.000 0.866 189 T HN 0.138 nan 8.240 nan 0.000 0.427 190 L N 1.616 122.858 121.223 0.031 0.000 2.081 190 L HA -0.071 4.269 4.340 0.000 0.000 0.212 190 L C 2.463 179.357 176.870 0.040 0.000 1.080 190 L CA 1.825 56.693 54.840 0.047 0.000 0.754 190 L CB -0.496 41.592 42.059 0.048 0.000 0.893 190 L HN 0.100 nan 8.230 nan 0.000 0.433 191 R N -0.467 120.048 120.500 0.025 0.000 2.073 191 R HA -0.188 4.152 4.340 0.000 0.000 0.234 191 R C 2.331 178.641 176.300 0.016 0.000 1.134 191 R CA 1.806 57.918 56.100 0.021 0.000 0.952 191 R CB -0.161 30.145 30.300 0.011 0.000 0.850 191 R HN 0.364 nan 8.270 nan 0.000 0.433 192 K N 0.005 120.407 120.400 0.004 0.000 2.057 192 K HA -0.142 4.179 4.320 0.000 0.000 0.207 192 K C 2.003 178.614 176.600 0.018 0.000 1.049 192 K CA 1.079 57.364 56.287 -0.002 0.000 0.931 192 K CB -0.102 32.380 32.500 -0.030 0.000 0.714 192 K HN 0.097 nan 8.250 nan 0.000 0.440 193 L N 0.819 122.064 121.223 0.037 0.000 2.046 193 L HA -0.126 4.214 4.340 0.000 0.000 0.208 193 L C 2.007 178.913 176.870 0.061 0.000 1.077 193 L CA 1.614 56.496 54.840 0.070 0.000 0.747 193 L CB -0.565 41.553 42.059 0.099 0.000 0.896 193 L HN 0.181 nan 8.230 nan 0.000 0.432 194 L N -2.520 118.734 121.223 0.052 0.000 2.418 194 L HA -0.045 4.296 4.340 0.000 0.000 0.218 194 L C 1.815 178.701 176.870 0.026 0.000 1.125 194 L CA 0.797 55.664 54.840 0.047 0.000 0.835 194 L CB -0.216 41.878 42.059 0.059 0.000 0.953 194 L HN 0.236 nan 8.230 nan 0.000 0.454 195 T N -1.629 112.937 114.554 0.021 0.000 3.010 195 T HA 0.205 4.555 4.350 0.000 0.000 0.253 195 T C 0.857 175.560 174.700 0.005 0.000 0.939 195 T CA 0.311 62.417 62.100 0.009 0.000 0.910 195 T CB 0.497 69.371 68.868 0.009 0.000 1.226 195 T HN 0.327 nan 8.240 nan 0.000 0.508 196 G N 0.478 109.283 108.800 0.009 0.000 2.535 196 G HA2 0.333 4.293 3.960 0.000 0.000 0.282 196 G HA3 0.333 4.293 3.960 0.000 0.000 0.282 196 G C 0.203 175.108 174.900 0.009 0.000 1.350 196 G CA -0.167 44.936 45.100 0.005 0.000 1.039 196 G HN 0.178 nan 8.290 nan 0.000 0.509 197 E N -1.119 119.086 120.200 0.008 0.000 2.465 197 E HA 0.099 4.450 4.350 0.000 0.000 0.191 197 E C 2.070 178.684 176.600 0.023 0.000 1.053 197 E CA -0.305 56.102 56.400 0.012 0.000 0.869 197 E CB 0.065 29.769 29.700 0.007 0.000 0.977 197 E HN 0.293 nan 8.360 nan 0.000 0.483 198 L N -0.135 121.106 121.223 0.030 0.000 2.017 198 L HA 0.009 4.350 4.340 0.000 0.000 0.208 198 L C 0.163 177.079 176.870 0.077 0.000 1.073 198 L CA 1.401 56.273 54.840 0.053 0.000 0.745 198 L CB -0.078 42.013 42.059 0.053 0.000 0.894 198 L HN 0.096 nan 8.230 nan 0.000 0.432 199 L N -1.234 120.028 121.223 0.067 0.000 2.352 199 L HA 0.355 4.695 4.340 0.000 0.000 0.269 199 L C 0.629 177.517 176.870 0.030 0.000 1.034 199 L CA -0.361 54.514 54.840 0.058 0.000 0.806 199 L CB 0.957 43.053 42.059 0.060 0.000 1.244 199 L HN 0.199 nan 8.230 nan 0.000 0.447 200 T N -0.999 113.567 114.554 0.020 0.000 2.856 200 T HA 0.239 4.590 4.350 0.000 0.000 0.306 200 T C 1.463 176.160 174.700 -0.006 0.000 1.062 200 T CA -0.307 61.796 62.100 0.005 0.000 1.083 200 T CB 0.325 69.193 68.868 -0.000 0.000 0.984 200 T HN 0.471 nan 8.240 nan 0.000 0.542 201 L N 0.696 121.911 121.223 -0.013 0.000 2.131 201 L HA 0.174 4.514 4.340 0.000 0.000 0.210 201 L C 2.771 179.618 176.870 -0.038 0.000 1.092 201 L CA 1.715 56.541 54.840 -0.023 0.000 0.759 201 L CB -1.847 40.198 42.059 -0.024 0.000 0.903 201 L HN 0.780 nan 8.230 nan 0.000 0.435 202 A N -0.298 122.498 122.820 -0.040 0.000 1.940 202 A HA -0.157 4.163 4.320 0.000 0.000 0.219 202 A C 2.472 180.006 177.584 -0.082 0.000 1.176 202 A CA 2.055 54.056 52.037 -0.060 0.000 0.631 202 A CB -0.921 18.048 19.000 -0.052 0.000 0.814 202 A HN 0.547 nan 8.150 nan 0.000 0.446 203 S N -0.778 114.887 115.700 -0.058 0.000 2.377 203 S HA -0.078 4.393 4.470 0.000 0.000 0.223 203 S C 2.076 176.644 174.600 -0.054 0.000 1.030 203 S CA 0.892 59.056 58.200 -0.059 0.000 0.970 203 S CB -0.266 62.926 63.200 -0.013 0.000 0.830 203 S HN 0.609 nan 8.310 nan 0.000 0.473 204 R N 1.006 121.490 120.500 -0.026 0.000 2.096 204 R HA -0.173 4.168 4.340 0.000 0.000 0.240 204 R C 2.509 178.786 176.300 -0.039 0.000 1.139 204 R CA 1.624 57.716 56.100 -0.012 0.000 0.952 204 R CB -0.472 29.824 30.300 -0.006 0.000 0.854 204 R HN 0.287 nan 8.270 nan 0.000 0.436 205 Q N 1.092 120.852 119.800 -0.068 0.000 2.084 205 Q HA -0.228 4.113 4.340 0.000 0.000 0.202 205 Q C 2.065 177.970 176.000 -0.159 0.000 0.978 205 Q CA 1.891 57.641 55.803 -0.089 0.000 0.844 205 Q CB -0.182 28.502 28.738 -0.090 0.000 0.898 205 Q HN 0.197 nan 8.270 nan 0.000 0.426 206 Q N -0.605 119.043 119.800 -0.253 0.000 2.084 206 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 206 Q C 1.795 177.459 176.000 -0.560 0.000 0.978 206 Q CA 1.382 56.864 55.803 -0.534 0.000 0.844 206 Q CB -0.557 27.790 28.738 -0.653 0.000 0.898 206 Q HN 0.449 nan 8.270 nan 0.000 0.426 207 L N 0.018 121.117 121.223 -0.207 0.000 1.994 207 L HA -0.092 4.248 4.340 0.000 0.000 0.208 207 L C 2.261 179.197 176.870 0.111 0.000 1.071 207 L CA 1.847 56.733 54.840 0.077 0.000 0.745 207 L CB -0.798 41.331 42.059 0.117 0.000 0.892 207 L HN 0.487 nan 8.230 nan 0.000 0.431 208 I N -0.968 119.637 120.570 0.058 0.000 2.394 208 I HA -0.271 3.899 4.170 0.000 0.000 0.251 208 I C 1.776 177.964 176.117 0.119 0.000 1.136 208 I CA 1.258 62.630 61.300 0.119 0.000 1.425 208 I CB -0.199 37.883 38.000 0.138 0.000 1.079 208 I HN 0.320 nan 8.210 nan 0.000 0.425 209 D N 0.205 120.613 120.400 0.014 0.000 2.149 209 D HA -0.224 4.416 4.640 0.000 0.000 0.198 209 D C 1.823 178.162 176.300 0.065 0.000 0.990 209 D CA 1.148 55.143 54.000 -0.009 0.000 0.839 209 D CB -0.224 40.482 40.800 -0.157 0.000 0.948 209 D HN 0.444 nan 8.370 nan 0.000 0.460 210 W N 0.508 121.821 121.300 0.022 0.000 2.409 210 W HA 0.059 4.720 4.660 0.000 0.000 0.299 210 W C 2.326 178.841 176.519 -0.008 0.000 1.203 210 W CA 0.391 57.737 57.345 0.001 0.000 1.298 210 W CB -0.854 28.601 29.460 -0.009 0.000 1.127 210 W HN 0.079 nan 8.180 nan 0.000 0.528 211 M N -0.183 119.558 119.600 0.234 0.000 2.086 211 M HA -0.203 4.277 4.480 0.000 0.000 0.261 211 M C 1.978 178.304 176.300 0.042 0.000 1.067 211 M CA 1.910 57.279 55.300 0.114 0.000 1.116 211 M CB -0.899 31.760 32.600 0.098 0.000 1.348 211 M HN -0.058 nan 8.290 nan 0.000 0.407 212 E N 0.759 120.975 120.200 0.027 0.000 2.171 212 E HA -0.200 4.150 4.350 0.000 0.000 0.197 212 E C 1.505 178.089 176.600 -0.027 0.000 0.997 212 E CA 1.353 57.709 56.400 -0.074 0.000 0.810 212 E CB 0.031 29.699 29.700 -0.053 0.000 0.738 212 E HN 0.503 nan 8.360 nan 0.000 0.467 213 A N 0.938 123.785 122.820 0.045 0.000 2.278 213 A HA -0.012 4.308 4.320 0.000 0.000 0.212 213 A C 0.372 177.978 177.584 0.037 0.000 1.213 213 A CA 0.059 52.127 52.037 0.052 0.000 0.840 213 A CB -0.099 18.964 19.000 0.105 0.000 0.866 213 A HN 0.229 nan 8.150 nan 0.000 0.489 214 D N 0.685 121.096 120.400 0.019 0.000 2.570 214 D HA -0.032 4.609 4.640 0.000 0.000 0.243 214 D C 0.834 177.135 176.300 0.002 0.000 1.171 214 D CA 0.469 54.473 54.000 0.006 0.000 0.879 214 D CB 0.665 41.459 40.800 -0.009 0.000 1.143 214 D HN 0.073 nan 8.370 nan 0.000 0.511 215 K N 2.667 123.073 120.400 0.010 0.000 2.352 215 K HA 0.096 4.416 4.320 0.000 0.000 0.194 215 K C 0.661 177.271 176.600 0.016 0.000 1.038 215 K CA 0.077 56.372 56.287 0.013 0.000 1.023 215 K CB 0.309 32.822 32.500 0.020 0.000 0.840 215 K HN 0.265 nan 8.250 nan 0.000 0.519 216 V N 0.194 120.119 119.914 0.018 0.000 4.219 216 V HA 0.416 4.537 4.120 0.000 0.000 0.275 216 V C 1.154 177.246 176.094 -0.004 0.000 1.240 216 V CA -0.047 62.262 62.300 0.015 0.000 0.821 216 V CB 0.482 32.322 31.823 0.028 0.000 1.250 216 V HN 0.251 nan 8.190 nan 0.000 0.428 217 A N -0.784 122.029 122.820 -0.011 0.000 3.132 217 A HA -0.218 4.102 4.320 0.000 0.000 0.266 217 A C 1.760 179.329 177.584 -0.026 0.000 1.216 217 A CA 1.682 53.706 52.037 -0.021 0.000 0.985 217 A CB -2.193 16.792 19.000 -0.025 0.000 1.102 217 A HN 1.682 nan 8.150 nan 0.000 0.833 218 G N 0.042 108.830 108.800 -0.021 0.000 2.491 218 G HA2 -0.072 3.889 3.960 0.000 0.000 0.218 218 G HA3 -0.072 3.889 3.960 0.000 0.000 0.218 218 G C -0.194 174.689 174.900 -0.028 0.000 1.180 218 G CA 1.525 46.611 45.100 -0.024 0.000 0.774 218 G HN 0.609 nan 8.290 nan 0.000 0.562 219 P HA 0.099 nan 4.420 nan 0.000 0.234 219 P C 0.791 178.074 177.300 -0.028 0.000 1.167 219 P CA 0.233 63.318 63.100 -0.025 0.000 0.763 219 P CB 0.210 31.897 31.700 -0.021 0.000 0.835 220 L N -1.524 119.680 121.223 -0.031 0.000 2.657 220 L HA 0.128 4.468 4.340 0.000 0.000 0.152 220 L C 1.993 178.840 176.870 -0.040 0.000 1.773 220 L CA 0.073 54.894 54.840 -0.033 0.000 3.024 220 L CB -1.666 40.373 42.059 -0.033 0.000 3.023 220 L HN -0.225 nan 8.230 nan 0.000 0.780 221 L N 0.134 121.333 121.223 -0.040 0.000 2.129 221 L HA -0.154 4.186 4.340 0.000 0.000 0.212 221 L C 2.649 179.478 176.870 -0.069 0.000 1.087 221 L CA 1.559 56.371 54.840 -0.046 0.000 0.757 221 L CB -0.800 41.239 42.059 -0.034 0.000 0.896 221 L HN 0.405 nan 8.230 nan 0.000 0.434 222 R N -1.127 119.334 120.500 -0.064 0.000 2.120 222 R HA -0.114 4.226 4.340 0.000 0.000 0.234 222 R C 2.256 178.509 176.300 -0.079 0.000 1.123 222 R CA 1.343 57.399 56.100 -0.073 0.000 0.975 222 R CB -0.399 29.865 30.300 -0.061 0.000 0.866 222 R HN 0.543 nan 8.270 nan 0.000 0.446 223 S N -0.430 115.230 115.700 -0.068 0.000 2.555 223 S HA 0.057 4.528 4.470 0.000 0.000 0.230 223 S C 1.528 176.077 174.600 -0.084 0.000 0.978 223 S CA 0.669 58.830 58.200 -0.065 0.000 0.934 223 S CB 0.506 63.676 63.200 -0.049 0.000 0.766 223 S HN 0.301 nan 8.310 nan 0.000 0.533 224 A N 0.079 122.834 122.820 -0.109 0.000 2.470 224 A HA 0.602 4.923 4.320 0.000 0.000 0.251 224 A C 0.198 177.643 177.584 -0.231 0.000 1.245 224 A CA -0.439 51.512 52.037 -0.143 0.000 0.932 224 A CB -0.014 18.911 19.000 -0.125 0.000 1.037 224 A HN 0.476 nan 8.150 nan 0.000 0.522 225 L N 1.779 122.868 121.223 -0.225 0.000 2.275 225 L HA 0.520 4.860 4.340 0.000 0.000 0.288 225 L C -2.383 174.333 176.870 -0.256 0.000 1.046 225 L CA -1.760 52.885 54.840 -0.326 0.000 0.805 225 L CB 1.153 43.083 42.059 -0.215 0.000 1.193 225 L HN 0.032 nan 8.230 nan 0.000 0.426 226 P HA 0.332 nan 4.420 nan 0.000 0.276 226 P C -1.173 176.147 177.300 0.034 0.000 1.252 226 P CA -0.618 62.405 63.100 -0.128 0.000 0.802 226 P CB 0.621 32.263 31.700 -0.098 0.000 1.035 227 A N 0.631 123.486 122.820 0.059 0.000 2.498 227 A HA 0.453 4.773 4.320 0.000 0.000 0.239 227 A C 1.398 179.074 177.584 0.154 0.000 1.068 227 A CA 0.758 52.844 52.037 0.083 0.000 0.766 227 A CB -1.247 17.780 19.000 0.044 0.000 1.003 227 A HN 0.891 nan 8.150 nan 0.000 0.497 228 G N 0.204 109.079 108.800 0.125 0.000 2.258 228 G HA2 -0.226 3.735 3.960 0.000 0.000 0.233 228 G HA3 -0.226 3.735 3.960 0.000 0.000 0.233 228 G C -0.041 174.898 174.900 0.064 0.000 1.006 228 G CA 0.149 45.295 45.100 0.077 0.000 0.620 228 G HN 0.757 nan 8.290 nan 0.000 0.511 229 W N 0.758 122.021 121.300 -0.062 0.000 2.261 229 W HA 0.691 5.351 4.660 0.000 0.000 0.323 229 W C 0.459 176.980 176.519 0.003 0.000 1.243 229 W CA -0.835 56.467 57.345 -0.071 0.000 1.210 229 W CB 0.355 29.730 29.460 -0.142 0.000 1.149 229 W HN 0.139 nan 8.180 nan 0.000 0.562 230 F N 5.341 125.345 119.950 0.089 0.000 2.396 230 F HA 0.590 5.117 4.527 0.000 0.000 0.343 230 F C -0.512 175.351 175.800 0.105 0.000 1.104 230 F CA -0.957 57.081 58.000 0.064 0.000 1.161 230 F CB 0.308 39.314 39.000 0.010 0.000 1.146 230 F HN 0.177 nan 8.300 nan 0.000 0.522 231 I N 5.426 125.551 120.570 -0.742 0.000 2.610 231 I HA 0.622 4.792 4.170 0.000 0.000 0.289 231 I C -1.680 174.018 176.117 -0.699 0.000 1.163 231 I CA -0.556 60.422 61.300 -0.536 0.000 1.044 231 I CB 1.489 39.380 38.000 -0.182 0.000 1.251 231 I HN 0.779 nan 8.210 nan 0.000 0.424 232 A N 5.843 128.407 122.820 -0.427 0.000 2.318 232 A HA 0.810 5.130 4.320 0.000 0.000 0.317 232 A C -1.421 176.137 177.584 -0.043 0.000 1.159 232 A CA -0.351 51.579 52.037 -0.177 0.000 0.799 232 A CB 0.850 19.867 19.000 0.028 0.000 1.194 232 A HN 0.726 nan 8.150 nan 0.000 0.479 233 D N 0.893 121.272 120.400 -0.035 0.000 2.615 233 D HA 0.656 5.296 4.640 0.000 0.000 0.267 233 D C -1.092 175.201 176.300 -0.012 0.000 1.236 233 D CA -0.638 53.350 54.000 -0.020 0.000 0.839 233 D CB 1.248 42.025 40.800 -0.039 0.000 1.380 233 D HN 0.296 nan 8.370 nan 0.000 0.433 234 K N -0.037 120.352 120.400 -0.017 0.000 2.553 234 K HA 0.562 4.882 4.320 0.000 0.000 0.250 234 K C -1.141 175.443 176.600 -0.025 0.000 0.953 234 K CA -0.366 55.910 56.287 -0.019 0.000 0.800 234 K CB 1.689 34.179 32.500 -0.017 0.000 1.243 234 K HN 0.599 nan 8.250 nan 0.000 0.435 235 S N 1.263 116.952 115.700 -0.019 0.000 2.713 235 S HA 0.905 5.375 4.470 0.000 0.000 0.283 235 S C 0.091 174.699 174.600 0.013 0.000 1.161 235 S CA -0.565 57.625 58.200 -0.017 0.000 0.999 235 S CB 1.669 64.857 63.200 -0.019 0.000 1.039 235 S HN 0.726 nan 8.310 nan 0.000 0.548 236 G N -0.817 108.003 108.800 0.033 0.000 2.719 236 G HA2 0.712 4.673 3.960 0.000 0.000 0.298 236 G HA3 0.712 4.673 3.960 0.000 0.000 0.298 236 G C -1.215 173.727 174.900 0.070 0.000 1.411 236 G CA -0.546 44.601 45.100 0.078 0.000 0.991 236 G HN 1.100 nan 8.290 nan 0.000 0.509 237 A N 0.210 123.065 122.820 0.058 0.000 2.413 237 A HA 1.051 5.371 4.320 0.000 0.000 0.307 237 A C 0.194 177.813 177.584 0.058 0.000 1.087 237 A CA -0.115 51.949 52.037 0.044 0.000 0.750 237 A CB 2.083 21.081 19.000 -0.002 0.000 1.296 237 A HN 2.012 nan 8.150 nan 0.000 0.423 238 G N -0.369 108.465 108.800 0.056 0.000 2.663 238 G HA2 0.536 4.496 3.960 0.000 0.000 0.299 238 G HA3 0.536 4.496 3.960 0.000 0.000 0.299 238 G C -1.190 173.737 174.900 0.044 0.000 1.372 238 G CA -0.512 44.622 45.100 0.057 0.000 0.781 238 G HN 0.747 nan 8.290 nan 0.000 0.491 239 E N -0.381 119.844 120.200 0.041 0.000 2.392 239 E HA 0.499 4.849 4.350 0.000 0.000 0.256 239 E C 0.432 177.055 176.600 0.038 0.000 1.145 239 E CA -0.054 56.366 56.400 0.033 0.000 0.929 239 E CB 0.295 30.012 29.700 0.029 0.000 0.998 239 E HN 0.482 nan 8.360 nan 0.000 0.442 240 R N 1.297 121.816 120.500 0.032 0.000 3.264 240 R HA -0.222 4.119 4.340 0.000 0.000 0.251 240 R C 0.673 177.001 176.300 0.047 0.000 0.971 240 R CA 0.448 56.569 56.100 0.034 0.000 0.658 240 R CB -2.360 27.958 30.300 0.031 0.000 1.095 240 R HN 0.926 nan 8.270 nan 0.000 0.443 241 G N -0.549 108.278 108.800 0.044 0.000 2.203 241 G HA2 -0.391 3.569 3.960 0.000 0.000 0.263 241 G HA3 -0.391 3.569 3.960 0.000 0.000 0.263 241 G C 0.133 175.076 174.900 0.072 0.000 1.012 241 G CA 0.507 45.638 45.100 0.052 0.000 0.749 241 G HN 0.474 nan 8.290 nan 0.000 0.512 242 S N -0.581 115.166 115.700 0.079 0.000 2.549 242 S HA 0.671 5.141 4.470 0.000 0.000 0.279 242 S C 0.450 175.111 174.600 0.102 0.000 1.321 242 S CA 0.174 58.439 58.200 0.109 0.000 1.054 242 S CB 1.700 64.964 63.200 0.107 0.000 0.899 242 S HN 0.785 nan 8.310 nan 0.000 0.497 243 R N 0.464 121.041 120.500 0.127 0.000 2.664 243 R HA 0.669 5.009 4.340 0.000 0.000 0.266 243 R C -0.678 175.689 176.300 0.113 0.000 1.046 243 R CA 0.025 56.182 56.100 0.095 0.000 0.885 243 R CB 1.428 31.761 30.300 0.055 0.000 1.254 243 R HN 0.887 nan 8.270 nan 0.000 0.465 244 G N 1.645 110.476 108.800 0.050 0.000 2.451 244 G HA2 0.545 4.505 3.960 0.000 0.000 0.292 244 G HA3 0.545 4.505 3.960 0.000 0.000 0.292 244 G C -1.917 172.893 174.900 -0.151 0.000 1.427 244 G CA -0.298 44.753 45.100 -0.082 0.000 0.792 244 G HN 0.687 nan 8.290 nan 0.000 0.498 245 I N -0.025 120.354 120.570 -0.318 0.000 2.785 245 I HA 0.653 4.823 4.170 0.000 0.000 0.293 245 I C -1.257 174.698 176.117 -0.271 0.000 1.446 245 I CA -1.331 59.844 61.300 -0.209 0.000 1.028 245 I CB 2.157 40.083 38.000 -0.124 0.000 1.349 245 I HN 0.790 nan 8.210 nan 0.000 0.438 246 I N 4.173 124.650 120.570 -0.155 0.000 2.740 246 I HA 1.019 5.190 4.170 0.000 0.000 0.303 246 I C -0.897 175.189 176.117 -0.051 0.000 1.044 246 I CA -0.517 60.714 61.300 -0.115 0.000 1.064 246 I CB 2.007 39.971 38.000 -0.059 0.000 1.249 246 I HN 0.674 nan 8.210 nan 0.000 0.433 247 A N 3.403 126.209 122.820 -0.024 0.000 2.594 247 A HA 0.844 5.164 4.320 0.000 0.000 0.296 247 A C -1.314 176.312 177.584 0.069 0.000 1.061 247 A CA -0.409 51.639 52.037 0.018 0.000 0.689 247 A CB 1.420 20.425 19.000 0.008 0.000 1.280 247 A HN 1.326 nan 8.150 nan 0.000 0.406 248 A N 1.682 124.573 122.820 0.119 0.000 2.303 248 A HA 0.806 5.127 4.320 0.000 0.000 0.320 248 A C -0.312 177.440 177.584 0.279 0.000 1.192 248 A CA -0.287 51.873 52.037 0.206 0.000 0.821 248 A CB 0.208 19.352 19.000 0.240 0.000 1.188 248 A HN 2.131 nan 8.150 nan 0.000 0.492 249 L N 0.434 121.860 121.223 0.339 0.000 2.409 249 L HA 1.087 5.427 4.340 0.000 0.000 0.255 249 L C -0.273 176.864 176.870 0.446 0.000 1.027 249 L CA -0.652 54.419 54.840 0.385 0.000 0.834 249 L CB 2.131 44.359 42.059 0.282 0.000 1.426 249 L HN 1.138 nan 8.230 nan 0.000 0.411 250 G N 0.245 109.245 108.800 0.333 0.000 2.489 250 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 250 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 250 G C -3.468 171.098 174.900 -0.557 0.000 1.487 250 G CA -0.770 44.307 45.100 -0.038 0.000 0.795 250 G HN 0.486 nan 8.290 nan 0.000 0.513 251 P HA 0.382 nan 4.420 nan 0.000 0.278 251 P C -0.709 176.138 177.300 -0.754 0.000 1.258 251 P CA -0.016 62.028 63.100 -1.760 0.000 0.811 251 P CB 0.616 31.305 31.700 -1.685 0.000 1.063 252 D N -0.198 119.849 120.400 -0.588 0.000 2.870 252 D HA -0.161 4.479 4.640 0.000 0.000 0.228 252 D C 1.010 177.201 176.300 -0.182 0.000 1.147 252 D CA 1.732 55.554 54.000 -0.297 0.000 0.757 252 D CB -2.009 38.640 40.800 -0.251 0.000 1.091 252 D HN 0.845 nan 8.370 nan 0.000 0.429 253 G N -0.545 108.181 108.800 -0.123 0.000 2.175 253 G HA2 -0.380 3.580 3.960 0.000 0.000 0.265 253 G HA3 -0.380 3.580 3.960 0.000 0.000 0.265 253 G C 0.242 175.120 174.900 -0.038 0.000 0.979 253 G CA 1.104 46.208 45.100 0.007 0.000 0.663 253 G HN 0.519 nan 8.290 nan 0.000 0.533 254 K N 0.690 121.014 120.400 -0.127 0.000 2.371 254 K HA 0.532 4.853 4.320 0.000 0.000 0.251 254 K C -2.702 173.800 176.600 -0.164 0.000 0.934 254 K CA -2.120 54.004 56.287 -0.271 0.000 0.798 254 K CB 3.127 35.502 32.500 -0.207 0.000 1.204 254 K HN -0.001 nan 8.250 nan 0.000 0.427 255 P HA 0.102 nan 4.420 nan 0.000 0.282 255 P C -0.311 177.035 177.300 0.077 0.000 1.249 255 P CA -0.314 62.842 63.100 0.093 0.000 0.806 255 P CB 1.353 33.136 31.700 0.139 0.000 0.984 256 S N 0.959 116.786 115.700 0.212 0.000 2.661 256 S HA 0.273 4.743 4.470 0.000 0.000 0.275 256 S C 0.492 175.219 174.600 0.211 0.000 1.075 256 S CA -0.435 57.881 58.200 0.195 0.000 1.251 256 S CB 0.344 63.681 63.200 0.229 0.000 1.167 256 S HN 0.369 nan 8.310 nan 0.000 0.648 257 R N 0.121 120.794 120.500 0.290 0.000 2.771 257 R HA 0.670 5.010 4.340 0.000 0.000 0.274 257 R C -1.698 174.702 176.300 0.166 0.000 0.987 257 R CA -0.612 55.597 56.100 0.181 0.000 0.908 257 R CB 1.908 32.280 30.300 0.120 0.000 1.213 257 R HN 0.186 nan 8.270 nan 0.000 0.468 258 I N 1.907 122.522 120.570 0.075 0.000 2.377 258 I HA 0.358 4.528 4.170 0.000 0.000 0.293 258 I C -0.650 175.454 176.117 -0.022 0.000 0.987 258 I CA -0.822 60.505 61.300 0.045 0.000 1.185 258 I CB 2.006 40.020 38.000 0.023 0.000 1.341 258 I HN 0.163 nan 8.210 nan 0.000 0.455 259 V N 7.065 126.956 119.914 -0.038 0.000 2.540 259 V HA 0.499 4.619 4.120 0.000 0.000 0.302 259 V C -0.413 175.568 176.094 -0.189 0.000 1.035 259 V CA -0.667 61.543 62.300 -0.150 0.000 0.873 259 V CB 2.118 33.898 31.823 -0.071 0.000 0.992 259 V HN 0.366 nan 8.190 nan 0.000 0.428 260 V N 6.164 125.899 119.914 -0.299 0.000 2.588 260 V HA 0.605 4.725 4.120 0.000 0.000 0.304 260 V C -0.543 175.325 176.094 -0.377 0.000 1.042 260 V CA -0.391 61.726 62.300 -0.305 0.000 0.877 260 V CB 1.971 33.678 31.823 -0.194 0.000 0.996 260 V HN 0.715 nan 8.190 nan 0.000 0.425 261 I N 4.808 125.104 120.570 -0.457 0.000 2.569 261 I HA 0.579 4.749 4.170 0.000 0.000 0.290 261 I C -1.592 174.185 176.117 -0.566 0.000 1.088 261 I CA -0.597 60.504 61.300 -0.332 0.000 1.047 261 I CB 2.284 40.214 38.000 -0.118 0.000 1.237 261 I HN 0.475 nan 8.210 nan 0.000 0.421 262 Y N 2.771 122.908 120.300 -0.272 0.000 2.470 262 Y HA 0.598 5.148 4.550 0.001 0.000 0.341 262 Y C 0.030 175.705 175.900 -0.375 0.000 1.021 262 Y CA -0.791 57.085 58.100 -0.374 0.000 1.025 262 Y CB 2.518 40.575 38.460 -0.672 0.000 1.266 262 Y HN 0.432 nan 8.280 nan 0.000 0.448 263 T N 1.131 115.742 114.554 0.094 0.000 2.909 263 T HA 0.692 5.043 4.350 0.000 0.000 0.299 263 T C -1.435 173.434 174.700 0.282 0.000 1.073 263 T CA -0.363 61.857 62.100 0.199 0.000 0.999 263 T CB 1.611 70.563 68.868 0.140 0.000 1.098 263 T HN 0.680 nan 8.240 nan 0.000 0.477 264 T N 1.390 116.141 114.554 0.328 0.000 2.993 264 T HA 0.626 4.977 4.350 0.000 0.000 0.312 264 T C 0.653 175.438 174.700 0.141 0.000 1.115 264 T CA 0.869 63.095 62.100 0.209 0.000 1.027 264 T CB 0.833 69.819 68.868 0.197 0.000 1.116 264 T HN 1.506 nan 8.240 nan 0.000 0.464 265 G N 2.379 111.235 108.800 0.093 0.000 2.380 265 G HA2 -0.127 3.833 3.960 0.000 0.000 0.197 265 G HA3 -0.127 3.833 3.960 0.000 0.000 0.197 265 G C 0.469 175.403 174.900 0.057 0.000 1.001 265 G CA 0.324 45.463 45.100 0.064 0.000 0.668 265 G HN 1.098 nan 8.290 nan 0.000 0.483 266 S N 0.071 115.810 115.700 0.066 0.000 2.576 266 S HA 0.404 4.874 4.470 0.000 0.000 0.272 266 S C 1.174 175.798 174.600 0.040 0.000 1.352 266 S CA 0.961 59.192 58.200 0.053 0.000 1.021 266 S CB 0.899 64.132 63.200 0.056 0.000 0.887 266 S HN 0.422 nan 8.310 nan 0.000 0.542 267 Q N 1.202 121.021 119.800 0.032 0.000 2.219 267 Q HA 0.328 4.668 4.340 0.000 0.000 0.209 267 Q C 0.295 176.308 176.000 0.021 0.000 0.854 267 Q CA -0.333 55.485 55.803 0.025 0.000 0.960 267 Q CB 0.663 29.413 28.738 0.020 0.000 1.116 267 Q HN 0.705 nan 8.270 nan 0.000 0.500 268 A N 0.963 123.797 122.820 0.024 0.000 2.366 268 A HA 0.316 4.636 4.320 0.000 0.000 0.249 268 A C 0.442 178.035 177.584 0.015 0.000 1.084 268 A CA -0.179 51.869 52.037 0.019 0.000 0.794 268 A CB 0.381 19.394 19.000 0.021 0.000 1.034 268 A HN 0.103 nan 8.150 nan 0.000 0.491 269 T N 1.600 116.160 114.554 0.011 0.000 2.855 269 T HA 0.055 4.406 4.350 0.000 0.000 0.322 269 T C 1.531 176.235 174.700 0.006 0.000 1.088 269 T CA 0.701 62.805 62.100 0.007 0.000 1.104 269 T CB 0.164 69.034 68.868 0.003 0.000 0.996 269 T HN 0.653 nan 8.240 nan 0.000 0.549 270 M N 1.542 121.143 119.600 0.002 0.000 2.080 270 M HA -0.121 4.360 4.480 0.000 0.000 0.260 270 M C 1.649 177.947 176.300 -0.003 0.000 1.068 270 M CA 1.795 57.094 55.300 -0.002 0.000 1.109 270 M CB -0.700 31.894 32.600 -0.010 0.000 1.342 270 M HN 0.541 nan 8.290 nan 0.000 0.405 271 D N 0.063 120.461 120.400 -0.004 0.000 2.133 271 D HA -0.184 4.457 4.640 0.000 0.000 0.195 271 D C 1.951 178.249 176.300 -0.003 0.000 0.997 271 D CA 1.664 55.660 54.000 -0.006 0.000 0.840 271 D CB -0.252 40.545 40.800 -0.005 0.000 0.947 271 D HN 0.595 nan 8.370 nan 0.000 0.452 272 E N 0.029 120.229 120.200 0.000 0.000 2.107 272 E HA -0.058 4.292 4.350 0.000 0.000 0.191 272 E C 2.236 178.839 176.600 0.005 0.000 0.982 272 E CA 0.448 56.850 56.400 0.003 0.000 0.809 272 E CB 0.067 29.771 29.700 0.006 0.000 0.756 272 E HN 0.221 nan 8.360 nan 0.000 0.459 273 R N 0.728 121.233 120.500 0.009 0.000 2.090 273 R HA -0.047 4.293 4.340 0.000 0.000 0.228 273 R C 2.058 178.361 176.300 0.006 0.000 1.110 273 R CA 0.889 56.997 56.100 0.014 0.000 0.973 273 R CB -0.132 30.180 30.300 0.022 0.000 0.869 273 R HN 0.094 nan 8.270 nan 0.000 0.440 274 N N 0.925 119.625 118.700 -0.001 0.000 2.025 274 N HA -0.204 4.536 4.740 0.000 0.000 0.194 274 N C 1.655 177.159 175.510 -0.010 0.000 1.044 274 N CA 1.241 54.286 53.050 -0.008 0.000 0.851 274 N CB -0.329 38.151 38.487 -0.012 0.000 1.036 274 N HN 0.164 nan 8.380 nan 0.000 0.422 275 R N 0.635 121.129 120.500 -0.009 0.000 2.103 275 R HA -0.125 4.215 4.340 0.000 0.000 0.242 275 R C 1.725 178.018 176.300 -0.012 0.000 1.142 275 R CA 1.331 57.424 56.100 -0.012 0.000 0.960 275 R CB 0.037 30.331 30.300 -0.010 0.000 0.858 275 R HN 0.281 nan 8.270 nan 0.000 0.439 276 Q N 0.125 119.921 119.800 -0.007 0.000 2.167 276 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 276 Q C 2.076 178.072 176.000 -0.007 0.000 0.970 276 Q CA 0.789 56.588 55.803 -0.007 0.000 0.855 276 Q CB -0.121 28.618 28.738 0.002 0.000 0.911 276 Q HN 0.383 nan 8.270 nan 0.000 0.438 277 I N 0.566 121.133 120.570 -0.004 0.000 2.163 277 I HA -0.187 3.984 4.170 0.000 0.000 0.240 277 I C 2.094 178.207 176.117 -0.008 0.000 1.081 277 I CA 1.207 62.505 61.300 -0.003 0.000 1.353 277 I CB -1.074 36.920 38.000 -0.010 0.000 1.054 277 I HN 0.051 nan 8.210 nan 0.000 0.407 278 A N 0.208 123.017 122.820 -0.018 0.000 1.908 278 A HA -0.243 4.077 4.320 0.000 0.000 0.218 278 A C 2.163 179.730 177.584 -0.028 0.000 1.181 278 A CA 1.827 53.847 52.037 -0.028 0.000 0.627 278 A CB -0.671 18.309 19.000 -0.033 0.000 0.818 278 A HN 0.538 nan 8.150 nan 0.000 0.445 279 E N -0.507 119.678 120.200 -0.024 0.000 2.152 279 E HA -0.080 4.270 4.350 0.000 0.000 0.192 279 E C 1.827 178.414 176.600 -0.021 0.000 0.983 279 E CA 0.866 57.250 56.400 -0.025 0.000 0.818 279 E CB -0.225 29.461 29.700 -0.025 0.000 0.758 279 E HN 0.720 nan 8.360 nan 0.000 0.467 280 I N 0.737 121.297 120.570 -0.016 0.000 2.315 280 I HA -0.170 4.000 4.170 0.000 0.000 0.248 280 I C 2.519 178.654 176.117 0.031 0.000 1.117 280 I CA 1.105 62.398 61.300 -0.011 0.000 1.404 280 I CB -0.543 37.459 38.000 0.004 0.000 1.071 280 I HN 0.155 nan 8.210 nan 0.000 0.419 281 G N 0.719 109.535 108.800 0.027 0.000 2.421 281 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 281 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 281 G C 1.912 176.801 174.900 -0.018 0.000 1.171 281 G CA 0.818 45.931 45.100 0.021 0.000 0.775 281 G HN 0.472 nan 8.290 nan 0.000 0.543 282 A N 0.715 123.508 122.820 -0.045 0.000 1.927 282 A HA -0.111 4.210 4.320 0.000 0.000 0.220 282 A C 2.701 180.267 177.584 -0.031 0.000 1.185 282 A CA 2.568 54.565 52.037 -0.066 0.000 0.639 282 A CB -0.703 18.261 19.000 -0.059 0.000 0.820 282 A HN 0.340 nan 8.150 nan 0.000 0.451 283 S N -0.908 114.806 115.700 0.023 0.000 2.357 283 S HA -0.093 4.377 4.470 0.000 0.000 0.221 283 S C 1.867 176.561 174.600 0.157 0.000 1.031 283 S CA 1.213 59.479 58.200 0.110 0.000 0.982 283 S CB -0.436 62.816 63.200 0.087 0.000 0.853 283 S HN 0.572 nan 8.310 nan 0.000 0.458 284 L N 1.835 123.140 121.223 0.137 0.000 2.043 284 L HA -0.085 4.256 4.340 0.000 0.000 0.212 284 L C 1.823 178.878 176.870 0.308 0.000 1.075 284 L CA 1.734 56.706 54.840 0.219 0.000 0.752 284 L CB -0.460 41.750 42.059 0.251 0.000 0.891 284 L HN 0.306 nan 8.230 nan 0.000 0.432 285 I N -0.747 119.912 120.570 0.148 0.000 2.235 285 I HA -0.236 3.934 4.170 0.000 0.000 0.241 285 I C 2.525 178.668 176.117 0.043 0.000 1.085 285 I CA 1.256 62.564 61.300 0.014 0.000 1.378 285 I CB -0.411 37.345 38.000 -0.406 0.000 1.076 285 I HN 0.263 nan 8.210 nan 0.000 0.415 286 K N 0.352 120.703 120.400 -0.081 0.000 2.160 286 K HA -0.216 4.104 4.320 0.000 0.000 0.206 286 K C 1.114 177.505 176.600 -0.349 0.000 1.047 286 K CA 1.521 57.670 56.287 -0.230 0.000 0.930 286 K CB -0.034 32.258 32.500 -0.345 0.000 0.720 286 K HN 0.459 nan 8.250 nan 0.000 0.450 287 H N -1.235 117.823 119.070 -0.020 0.000 2.469 287 H HA 0.003 4.560 4.556 0.000 0.000 0.286 287 H C 0.121 175.455 175.328 0.010 0.000 1.106 287 H CA -0.516 55.421 56.048 -0.186 0.000 1.055 287 H CB -0.181 29.210 29.762 -0.618 0.000 1.618 287 H HN 0.290 nan 8.280 nan 0.000 0.559 288 W N 0.000 121.348 121.300 0.081 0.000 2.388 288 W HA 0.000 4.660 4.660 0.000 0.000 0.303 288 W CA 0.000 57.445 57.345 0.167 0.000 1.226 288 W CB 0.000 29.644 29.460 0.306 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535