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_F 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 -0.120 0.000 0.993 26 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 26 H CB 0.000 29.734 29.762 -0.047 0.000 1.292 27 P HA -0.184 nan 4.420 nan 0.000 0.217 27 P C 1.145 178.343 177.300 -0.170 0.000 1.151 27 P CA 1.330 64.254 63.100 -0.293 0.000 0.849 27 P CB 0.447 31.920 31.700 -0.378 0.000 0.787 28 E N -1.444 118.728 120.200 -0.047 0.000 2.216 28 E HA -0.054 4.296 4.350 0.000 0.000 0.192 28 E C 1.890 178.418 176.600 -0.120 0.000 0.988 28 E CA 1.118 57.440 56.400 -0.131 0.000 0.834 28 E CB -0.990 28.442 29.700 -0.447 0.000 0.772 28 E HN 0.298 nan 8.360 nan 0.000 0.479 29 T N 1.917 116.429 114.554 -0.069 0.000 2.777 29 T HA -0.113 4.237 4.350 0.000 0.000 0.266 29 T C 1.898 176.439 174.700 -0.265 0.000 1.040 29 T CA 0.588 62.619 62.100 -0.116 0.000 1.141 29 T CB -0.233 68.604 68.868 -0.052 0.000 0.868 29 T HN 0.021 nan 8.240 nan 0.000 0.444 30 L N 1.484 122.555 121.223 -0.253 0.000 2.042 30 L HA -0.059 4.281 4.340 0.000 0.000 0.210 30 L C 2.462 179.139 176.870 -0.321 0.000 1.076 30 L CA 1.432 56.083 54.840 -0.316 0.000 0.749 30 L CB -0.821 41.117 42.059 -0.201 0.000 0.893 30 L HN 0.079 nan 8.230 nan 0.000 0.432 31 V N -0.304 119.476 119.914 -0.223 0.000 2.332 31 V HA -0.310 3.810 4.120 0.000 0.000 0.248 31 V C 2.644 178.625 176.094 -0.189 0.000 1.055 31 V CA 2.014 64.202 62.300 -0.187 0.000 1.038 31 V CB -0.674 31.074 31.823 -0.125 0.000 0.651 31 V HN 0.475 nan 8.190 nan 0.000 0.450 32 K N 0.329 120.624 120.400 -0.174 0.000 2.097 32 K HA -0.105 4.215 4.320 0.000 0.000 0.205 32 K C 1.847 178.332 176.600 -0.191 0.000 1.050 32 K CA 1.591 57.790 56.287 -0.147 0.000 0.938 32 K CB -0.731 31.704 32.500 -0.108 0.000 0.718 32 K HN 0.266 nan 8.250 nan 0.000 0.442 33 V N 1.199 120.936 119.914 -0.296 0.000 2.255 33 V HA -0.279 3.842 4.120 0.000 0.000 0.247 33 V C 2.180 178.077 176.094 -0.329 0.000 1.051 33 V CA 2.207 64.307 62.300 -0.334 0.000 1.018 33 V CB -0.414 31.103 31.823 -0.509 0.000 0.641 33 V HN 0.369 nan 8.190 nan 0.000 0.445 34 K N -0.293 119.836 120.400 -0.453 0.000 2.103 34 K HA -0.258 4.062 4.320 0.000 0.000 0.207 34 K C 1.929 178.429 176.600 -0.167 0.000 1.048 34 K CA 1.919 57.982 56.287 -0.373 0.000 0.930 34 K CB -0.317 31.963 32.500 -0.367 0.000 0.716 34 K HN 0.518 nan 8.250 nan 0.000 0.444 35 D N 0.277 120.592 120.400 -0.141 0.000 2.178 35 D HA -0.100 4.540 4.640 0.000 0.000 0.202 35 D C 1.659 177.927 176.300 -0.053 0.000 0.974 35 D CA 1.122 55.074 54.000 -0.079 0.000 0.841 35 D CB 0.076 40.833 40.800 -0.071 0.000 0.953 35 D HN 0.204 nan 8.370 nan 0.000 0.478 36 A N 0.319 123.101 122.820 -0.063 0.000 1.969 36 A HA -0.157 4.164 4.320 0.000 0.000 0.218 36 A C 2.089 179.679 177.584 0.010 0.000 1.169 36 A CA 1.287 53.309 52.037 -0.026 0.000 0.635 36 A CB -0.492 18.491 19.000 -0.029 0.000 0.810 36 A HN 0.288 nan 8.150 nan 0.000 0.445 37 E N -0.001 120.210 120.200 0.018 0.000 2.051 37 E HA -0.190 4.160 4.350 0.000 0.000 0.192 37 E C 1.415 178.044 176.600 0.048 0.000 0.991 37 E CA 1.294 57.735 56.400 0.069 0.000 0.799 37 E CB -0.231 29.537 29.700 0.114 0.000 0.748 37 E HN 0.562 nan 8.360 nan 0.000 0.449 38 D N 0.695 121.108 120.400 0.022 0.000 2.117 38 D HA -0.157 4.484 4.640 0.000 0.000 0.197 38 D C 2.025 178.334 176.300 0.016 0.000 0.987 38 D CA 0.922 54.932 54.000 0.017 0.000 0.829 38 D CB -0.262 40.539 40.800 0.002 0.000 0.961 38 D HN 0.110 nan 8.370 nan 0.000 0.460 39 Q N -0.107 119.699 119.800 0.010 0.000 2.167 39 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 39 Q C 2.387 178.398 176.000 0.018 0.000 0.970 39 Q CA 0.606 56.415 55.803 0.009 0.000 0.855 39 Q CB -0.034 28.706 28.738 0.002 0.000 0.911 39 Q HN 0.398 nan 8.270 nan 0.000 0.438 40 L N -1.276 119.964 121.223 0.029 0.000 2.463 40 L HA 0.231 4.572 4.340 0.000 0.000 0.219 40 L C 0.979 177.875 176.870 0.043 0.000 1.088 40 L CA 0.324 55.187 54.840 0.038 0.000 0.849 40 L CB -0.054 42.035 42.059 0.050 0.000 1.012 40 L HN 0.251 nan 8.230 nan 0.000 0.468 41 G N 1.250 110.077 108.800 0.045 0.000 2.314 41 G HA2 -0.081 3.880 3.960 0.000 0.000 0.292 41 G HA3 -0.081 3.880 3.960 0.000 0.000 0.292 41 G C 0.010 174.946 174.900 0.060 0.000 1.059 41 G CA 0.338 45.466 45.100 0.047 0.000 0.982 41 G HN 0.608 nan 8.290 nan 0.000 0.505 42 A N -0.756 122.114 122.820 0.082 0.000 2.612 42 A HA 0.858 5.178 4.320 0.000 0.000 0.293 42 A C 0.153 177.829 177.584 0.155 0.000 1.075 42 A CA -0.646 51.454 52.037 0.106 0.000 0.680 42 A CB 0.996 20.061 19.000 0.110 0.000 1.279 42 A HN 0.578 nan 8.150 nan 0.000 0.411 43 R N -0.215 120.398 120.500 0.187 0.000 2.679 43 R HA 0.428 4.768 4.340 0.000 0.000 0.268 43 R C -0.902 175.629 176.300 0.384 0.000 1.044 43 R CA 0.133 56.401 56.100 0.280 0.000 1.105 43 R CB 0.566 31.013 30.300 0.246 0.000 0.989 43 R HN 0.404 nan 8.270 nan 0.000 0.447 44 V N 1.427 121.587 119.914 0.410 0.000 2.577 44 V HA 0.439 4.560 4.120 0.000 0.000 0.303 44 V C 0.251 176.530 176.094 0.309 0.000 1.042 44 V CA -0.816 61.668 62.300 0.307 0.000 0.872 44 V CB 2.073 34.038 31.823 0.237 0.000 0.998 44 V HN 0.951 nan 8.190 nan 0.000 0.423 45 G N 2.734 111.459 108.800 -0.124 0.000 2.371 45 G HA2 0.630 4.590 3.960 0.000 0.000 0.326 45 G HA3 0.630 4.590 3.960 0.000 0.000 0.326 45 G C -1.745 173.205 174.900 0.084 0.000 1.127 45 G CA -0.446 44.579 45.100 -0.125 0.000 0.885 45 G HN 0.702 nan 8.290 nan 0.000 0.477 46 Y N 1.770 122.107 120.300 0.062 0.000 2.399 46 Y HA 0.630 5.180 4.550 0.000 0.000 0.327 46 Y C -1.355 174.587 175.900 0.070 0.000 1.111 46 Y CA -1.006 57.127 58.100 0.056 0.000 1.047 46 Y CB 1.597 40.120 38.460 0.105 0.000 1.259 46 Y HN 0.610 nan 8.280 nan 0.000 0.434 47 I N 4.774 125.076 120.570 -0.447 0.000 2.865 47 I HA 0.481 4.651 4.170 0.000 0.000 0.302 47 I C -1.659 174.147 176.117 -0.518 0.000 1.140 47 I CA -0.672 60.440 61.300 -0.313 0.000 1.021 47 I CB 2.282 40.224 38.000 -0.096 0.000 1.233 47 I HN 0.777 nan 8.210 nan 0.000 0.427 48 E N 6.766 126.810 120.200 -0.259 0.000 2.255 48 E HA 0.466 4.817 4.350 0.000 0.000 0.256 48 E C -1.926 174.621 176.600 -0.088 0.000 0.887 48 E CA -0.536 55.752 56.400 -0.186 0.000 0.782 48 E CB 1.511 31.170 29.700 -0.069 0.000 1.214 48 E HN 0.496 nan 8.360 nan 0.000 0.417 49 L N 3.312 124.491 121.223 -0.073 0.000 2.334 49 L HA 0.390 4.730 4.340 0.000 0.000 0.276 49 L C -0.225 176.628 176.870 -0.028 0.000 1.014 49 L CA -0.981 53.835 54.840 -0.039 0.000 0.815 49 L CB 1.774 43.819 42.059 -0.024 0.000 1.268 49 L HN 0.628 nan 8.230 nan 0.000 0.428 50 D N 1.293 121.678 120.400 -0.025 0.000 2.371 50 D HA 0.053 4.693 4.640 0.000 0.000 0.256 50 D C 0.886 177.192 176.300 0.009 0.000 1.193 50 D CA -0.347 53.647 54.000 -0.011 0.000 0.881 50 D CB 1.103 41.894 40.800 -0.014 0.000 1.143 50 D HN 0.338 nan 8.370 nan 0.000 0.473 51 L N 4.860 126.101 121.223 0.031 0.000 2.079 51 L HA -0.146 4.194 4.340 0.000 0.000 0.210 51 L C 1.381 178.262 176.870 0.019 0.000 1.081 51 L CA 1.748 56.609 54.840 0.036 0.000 0.752 51 L CB -0.581 41.513 42.059 0.058 0.000 0.896 51 L HN 0.501 nan 8.230 nan 0.000 0.433 52 N N -0.872 117.836 118.700 0.015 0.000 2.178 52 N HA -0.086 4.654 4.740 0.000 0.000 0.189 52 N C 1.961 177.472 175.510 0.002 0.000 1.048 52 N CA 1.733 54.786 53.050 0.006 0.000 0.855 52 N CB -0.615 37.875 38.487 0.005 0.000 1.028 52 N HN 0.485 nan 8.380 nan 0.000 0.441 53 S N -0.599 115.101 115.700 0.001 0.000 2.423 53 S HA 0.072 4.542 4.470 0.000 0.000 0.231 53 S C 1.615 176.213 174.600 -0.004 0.000 1.014 53 S CA 1.244 59.442 58.200 -0.002 0.000 0.965 53 S CB -0.368 62.830 63.200 -0.003 0.000 0.785 53 S HN 0.542 nan 8.310 nan 0.000 0.495 54 G N 1.451 110.250 108.800 -0.003 0.000 2.184 54 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 54 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 54 G C 0.034 174.929 174.900 -0.008 0.000 0.975 54 G CA 0.450 45.547 45.100 -0.005 0.000 0.642 54 G HN 0.824 nan 8.290 nan 0.000 0.536 55 K N 0.621 121.016 120.400 -0.008 0.000 2.436 55 K HA 0.365 4.685 4.320 0.000 0.000 0.275 55 K C 0.688 177.281 176.600 -0.011 0.000 0.999 55 K CA -0.448 55.833 56.287 -0.009 0.000 0.980 55 K CB 0.081 32.576 32.500 -0.009 0.000 0.919 55 K HN 0.282 nan 8.250 nan 0.000 0.484 56 I N 6.341 126.907 120.570 -0.006 0.000 2.396 56 I HA -0.033 4.138 4.170 0.000 0.000 0.289 56 I C 0.986 177.102 176.117 -0.001 0.000 1.056 56 I CA -0.125 61.173 61.300 -0.003 0.000 1.365 56 I CB 0.631 38.637 38.000 0.009 0.000 1.407 56 I HN 0.626 nan 8.210 nan 0.000 0.509 57 L N 4.379 125.598 121.223 -0.007 0.000 2.463 57 L HA 0.275 4.615 4.340 0.000 0.000 0.219 57 L C 0.378 177.266 176.870 0.029 0.000 1.088 57 L CA 0.501 55.336 54.840 -0.008 0.000 0.849 57 L CB 0.011 42.041 42.059 -0.048 0.000 1.012 57 L HN 0.580 nan 8.230 nan 0.000 0.468 58 E N -0.182 120.061 120.200 0.072 0.000 2.400 58 E HA 0.433 4.783 4.350 0.000 0.000 0.285 58 E C -1.369 175.365 176.600 0.223 0.000 1.005 58 E CA -0.403 56.093 56.400 0.159 0.000 0.816 58 E CB 1.849 31.701 29.700 0.254 0.000 1.220 58 E HN 0.034 nan 8.360 nan 0.000 0.426 59 S N 1.851 117.705 115.700 0.258 0.000 2.547 59 S HA 0.831 5.301 4.470 0.000 0.000 0.270 59 S C -1.617 173.209 174.600 0.378 0.000 1.150 59 S CA -0.872 57.508 58.200 0.299 0.000 0.850 59 S CB 1.087 64.381 63.200 0.156 0.000 1.118 59 S HN 0.480 nan 8.310 nan 0.000 0.461 60 F N 2.165 122.233 119.950 0.197 0.000 2.722 60 F HA 0.555 5.082 4.527 0.000 0.000 0.336 60 F C 0.082 175.981 175.800 0.166 0.000 1.216 60 F CA -0.454 57.631 58.000 0.142 0.000 1.065 60 F CB 1.468 40.530 39.000 0.103 0.000 1.325 60 F HN 0.926 nan 8.300 nan 0.000 0.524 61 R N 3.590 123.869 120.500 -0.370 0.000 3.333 61 R HA -0.174 4.166 4.340 0.000 0.000 0.256 61 R C -2.286 174.052 176.300 0.063 0.000 1.010 61 R CA 0.587 56.580 56.100 -0.178 0.000 0.680 61 R CB -1.421 28.808 30.300 -0.118 0.000 1.102 61 R HN 0.435 nan 8.270 nan 0.000 0.440 62 P HA -0.152 nan 4.420 nan 0.000 0.220 62 P C 0.268 177.624 177.300 0.092 0.000 1.148 62 P CA 1.238 64.391 63.100 0.089 0.000 0.803 62 P CB 0.244 31.981 31.700 0.062 0.000 0.782 63 E N -1.006 119.232 120.200 0.063 0.000 2.734 63 E HA 0.131 4.481 4.350 0.000 0.000 0.211 63 E C -0.071 176.543 176.600 0.022 0.000 0.991 63 E CA -0.101 56.325 56.400 0.043 0.000 1.065 63 E CB 0.414 30.123 29.700 0.016 0.000 1.047 63 E HN 0.425 nan 8.360 nan 0.000 0.470 64 E N 1.077 121.307 120.200 0.050 0.000 2.250 64 E HA 0.376 4.727 4.350 0.000 0.000 0.269 64 E C -0.150 176.401 176.600 -0.082 0.000 1.018 64 E CA -0.613 55.747 56.400 -0.068 0.000 0.873 64 E CB 1.493 31.091 29.700 -0.170 0.000 1.134 64 E HN -0.062 nan 8.360 nan 0.000 0.403 65 R N 1.288 121.626 120.500 -0.269 0.000 2.368 65 R HA 0.440 4.780 4.340 0.000 0.000 0.302 65 R C -0.877 175.131 176.300 -0.487 0.000 1.002 65 R CA -0.207 55.760 56.100 -0.221 0.000 0.929 65 R CB 0.633 30.838 30.300 -0.159 0.000 1.073 65 R HN 0.339 nan 8.270 nan 0.000 0.464 66 F N 2.166 121.997 119.950 -0.198 0.000 2.588 66 F HA 0.400 4.927 4.527 0.000 0.000 0.314 66 F C -2.007 173.614 175.800 -0.299 0.000 1.069 66 F CA -2.951 54.910 58.000 -0.231 0.000 0.931 66 F CB 1.784 40.614 39.000 -0.283 0.000 1.260 66 F HN 0.293 nan 8.300 nan 0.000 0.465 67 P HA 0.158 nan 4.420 nan 0.000 0.267 67 P C 0.394 177.644 177.300 -0.082 0.000 1.209 67 P CA 0.266 63.348 63.100 -0.031 0.000 0.763 67 P CB 0.537 32.257 31.700 0.034 0.000 0.816 68 M N 2.400 121.961 119.600 -0.065 0.000 2.117 68 M HA -0.144 4.336 4.480 0.000 0.000 0.262 68 M C 0.947 177.388 176.300 0.235 0.000 1.065 68 M CA 1.619 56.956 55.300 0.060 0.000 1.114 68 M CB -0.491 32.182 32.600 0.120 0.000 1.361 68 M HN 0.437 nan 8.290 nan 0.000 0.408 69 M N -1.942 117.768 119.600 0.184 0.000 7.319 69 M HA -0.330 4.150 4.480 0.000 0.000 0.173 69 M C 0.987 177.498 176.300 0.353 0.000 0.480 69 M CA 0.899 56.330 55.300 0.220 0.000 1.311 69 M CB -1.269 31.444 32.600 0.187 0.000 0.421 69 M HN 0.014 nan 8.290 nan 0.000 0.185 70 S N -0.615 115.243 115.700 0.263 0.000 2.528 70 S HA -0.101 4.369 4.470 0.000 0.000 0.244 70 S C 1.401 176.035 174.600 0.057 0.000 0.982 70 S CA 1.518 59.825 58.200 0.179 0.000 0.953 70 S CB -0.452 62.799 63.200 0.084 0.000 0.754 70 S HN 0.647 nan 8.310 nan 0.000 0.529 71 T N 1.835 116.489 114.554 0.168 0.000 2.897 71 T HA -0.116 4.234 4.350 0.000 0.000 0.271 71 T C 1.316 176.091 174.700 0.125 0.000 1.084 71 T CA 1.236 63.420 62.100 0.141 0.000 1.123 71 T CB -0.421 68.603 68.868 0.260 0.000 0.865 71 T HN 0.763 nan 8.240 nan 0.000 0.496 72 F N 1.219 121.212 119.950 0.073 0.000 2.407 72 F HA 0.189 4.716 4.527 0.000 0.000 0.299 72 F C 1.826 177.646 175.800 0.034 0.000 1.097 72 F CA 0.497 58.528 58.000 0.051 0.000 1.422 72 F CB -0.452 38.563 39.000 0.025 0.000 1.067 72 F HN -0.026 nan 8.300 nan 0.000 0.539 73 K N 1.020 120.804 120.400 -1.026 0.000 2.281 73 K HA -0.090 4.230 4.320 0.000 0.000 0.203 73 K C 2.090 178.488 176.600 -0.337 0.000 1.046 73 K CA 1.332 57.096 56.287 -0.871 0.000 0.938 73 K CB -0.500 31.573 32.500 -0.712 0.000 0.737 73 K HN 0.333 nan 8.250 nan 0.000 0.458 74 V N 1.341 121.153 119.914 -0.170 0.000 2.323 74 V HA -0.204 3.916 4.120 0.000 0.000 0.244 74 V C 2.131 178.245 176.094 0.035 0.000 1.041 74 V CA 1.252 63.533 62.300 -0.032 0.000 1.025 74 V CB -0.308 31.528 31.823 0.022 0.000 0.656 74 V HN 0.140 nan 8.190 nan 0.000 0.451 75 L N -0.601 120.664 121.223 0.070 0.000 2.079 75 L HA -0.181 4.159 4.340 0.000 0.000 0.210 75 L C 2.245 179.206 176.870 0.151 0.000 1.081 75 L CA 1.729 56.665 54.840 0.160 0.000 0.752 75 L CB -1.166 41.014 42.059 0.201 0.000 0.896 75 L HN 0.327 nan 8.230 nan 0.000 0.433 76 L N -0.866 120.397 121.223 0.067 0.000 1.976 76 L HA -0.230 4.110 4.340 0.000 0.000 0.209 76 L C 2.430 179.276 176.870 -0.040 0.000 1.071 76 L CA 1.839 56.692 54.840 0.022 0.000 0.746 76 L CB -0.961 41.072 42.059 -0.043 0.000 0.890 76 L HN 0.274 nan 8.230 nan 0.000 0.432 77 c N 0.476 119.043 118.600 -0.055 0.000 2.437 77 c HA 0.034 4.604 4.570 0.000 0.000 0.283 77 c C 2.687 176.818 174.090 0.068 0.000 1.424 77 c CA 0.414 56.731 56.329 -0.021 0.000 1.782 77 c CB -2.016 40.456 42.510 -0.064 0.000 1.833 77 c HN 0.796 nan 8.230 nan 0.000 0.532 78 G N 0.401 109.246 108.800 0.075 0.000 2.394 78 G HA2 0.021 3.981 3.960 0.000 0.000 0.215 78 G HA3 0.021 3.981 3.960 0.000 0.000 0.215 78 G C 1.857 176.706 174.900 -0.085 0.000 1.165 78 G CA 0.890 46.057 45.100 0.112 0.000 0.784 78 G HN 0.569 nan 8.290 nan 0.000 0.535 79 A N 0.256 122.881 122.820 -0.325 0.000 1.898 79 A HA 0.115 4.435 4.320 0.000 0.000 0.216 79 A C 2.588 179.898 177.584 -0.457 0.000 1.181 79 A CA 1.686 53.153 52.037 -0.950 0.000 0.620 79 A CB -0.622 17.884 19.000 -0.823 0.000 0.819 79 A HN 0.230 nan 8.150 nan 0.000 0.442 80 V N 0.210 119.996 119.914 -0.213 0.000 2.287 80 V HA -0.289 3.831 4.120 0.000 0.000 0.248 80 V C 2.566 178.628 176.094 -0.052 0.000 1.053 80 V CA 2.089 64.327 62.300 -0.103 0.000 1.027 80 V CB -0.809 30.989 31.823 -0.043 0.000 0.646 80 V HN 0.571 nan 8.190 nan 0.000 0.447 81 L N -0.125 121.094 121.223 -0.006 0.000 2.093 81 L HA -0.156 4.185 4.340 0.000 0.000 0.208 81 L C 2.714 179.580 176.870 -0.007 0.000 1.085 81 L CA 1.711 56.570 54.840 0.032 0.000 0.755 81 L CB -0.625 41.481 42.059 0.078 0.000 0.904 81 L HN 0.398 nan 8.230 nan 0.000 0.435 82 S N -0.079 115.586 115.700 -0.058 0.000 2.400 82 S HA -0.177 4.293 4.470 0.000 0.000 0.232 82 S C 2.132 176.711 174.600 -0.035 0.000 1.025 82 S CA 1.205 59.384 58.200 -0.034 0.000 0.993 82 S CB -0.065 63.077 63.200 -0.097 0.000 0.808 82 S HN 0.366 nan 8.310 nan 0.000 0.478 83 R N 0.143 120.600 120.500 -0.071 0.000 2.093 83 R HA 0.071 4.411 4.340 0.000 0.000 0.224 83 R C 2.281 178.574 176.300 -0.012 0.000 1.101 83 R CA 1.221 57.296 56.100 -0.041 0.000 0.979 83 R CB -0.875 29.391 30.300 -0.056 0.000 0.877 83 R HN 0.343 nan 8.270 nan 0.000 0.441 84 V N 2.463 122.373 119.914 -0.006 0.000 2.332 84 V HA -0.248 3.872 4.120 0.000 0.000 0.248 84 V C 1.575 177.674 176.094 0.008 0.000 1.055 84 V CA 2.055 64.360 62.300 0.008 0.000 1.038 84 V CB -0.510 31.324 31.823 0.020 0.000 0.651 84 V HN 0.216 nan 8.190 nan 0.000 0.450 85 D N 0.382 120.787 120.400 0.008 0.000 2.218 85 D HA -0.089 4.551 4.640 0.000 0.000 0.204 85 D C 1.823 178.131 176.300 0.014 0.000 0.976 85 D CA 1.548 55.556 54.000 0.012 0.000 0.853 85 D CB -0.157 40.655 40.800 0.020 0.000 0.939 85 D HN 0.508 nan 8.370 nan 0.000 0.481 86 A N -0.605 122.224 122.820 0.014 0.000 2.345 86 A HA 0.485 4.805 4.320 0.000 0.000 0.225 86 A C 1.601 179.193 177.584 0.014 0.000 1.243 86 A CA 0.661 52.708 52.037 0.017 0.000 0.875 86 A CB -0.117 18.896 19.000 0.021 0.000 0.929 86 A HN 0.173 nan 8.150 nan 0.000 0.502 87 G N -0.518 108.289 108.800 0.011 0.000 2.160 87 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 87 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 87 G C 0.396 175.302 174.900 0.011 0.000 1.008 87 G CA 0.656 45.763 45.100 0.011 0.000 0.724 87 G HN 0.622 nan 8.290 nan 0.000 0.514 88 Q N -1.020 118.785 119.800 0.009 0.000 2.194 88 Q HA 0.441 4.781 4.340 0.000 0.000 0.214 88 Q C 0.383 176.387 176.000 0.006 0.000 0.838 88 Q CA 0.477 56.284 55.803 0.008 0.000 0.972 88 Q CB 1.056 29.797 28.738 0.005 0.000 1.131 88 Q HN 0.516 nan 8.270 nan 0.000 0.498 89 E N 0.503 120.708 120.200 0.008 0.000 2.396 89 E HA 0.200 4.550 4.350 0.000 0.000 0.280 89 E C -1.891 174.719 176.600 0.017 0.000 1.065 89 E CA -0.332 56.074 56.400 0.011 0.000 0.831 89 E CB 1.270 30.972 29.700 0.003 0.000 1.272 89 E HN 0.006 nan 8.360 nan 0.000 0.443 90 Q N 2.849 122.662 119.800 0.022 0.000 2.292 90 Q HA 0.347 4.687 4.340 0.000 0.000 0.270 90 Q C 0.128 176.149 176.000 0.036 0.000 1.024 90 Q CA -0.777 55.042 55.803 0.026 0.000 0.768 90 Q CB 1.902 30.654 28.738 0.024 0.000 1.250 90 Q HN 0.465 nan 8.270 nan 0.000 0.447 91 L N 1.653 122.905 121.223 0.047 0.000 2.129 91 L HA -0.127 4.214 4.340 0.000 0.000 0.212 91 L C 1.893 178.795 176.870 0.054 0.000 1.087 91 L CA 2.235 57.118 54.840 0.072 0.000 0.757 91 L CB -0.671 41.442 42.059 0.091 0.000 0.896 91 L HN 0.946 nan 8.230 nan 0.000 0.434 92 G N -1.759 107.064 108.800 0.038 0.000 2.813 92 G HA2 -0.110 3.850 3.960 0.000 0.000 0.209 92 G HA3 -0.110 3.850 3.960 0.000 0.000 0.209 92 G C 1.008 175.923 174.900 0.024 0.000 1.150 92 G CA -0.342 44.776 45.100 0.030 0.000 0.785 92 G HN 0.275 nan 8.290 nan 0.000 0.535 93 R N 0.715 121.230 120.500 0.026 0.000 2.585 93 R HA 0.213 4.554 4.340 0.000 0.000 0.275 93 R C 0.183 176.493 176.300 0.017 0.000 1.018 93 R CA -0.326 55.790 56.100 0.027 0.000 1.072 93 R CB 0.287 30.604 30.300 0.029 0.000 0.953 93 R HN 0.180 nan 8.270 nan 0.000 0.419 94 R N 4.870 125.382 120.500 0.021 0.000 2.460 94 R HA 0.390 4.730 4.340 0.000 0.000 0.303 94 R C -0.925 175.370 176.300 -0.009 0.000 0.968 94 R CA -0.508 55.581 56.100 -0.018 0.000 0.889 94 R CB 0.893 31.177 30.300 -0.026 0.000 1.123 94 R HN 0.590 nan 8.270 nan 0.000 0.455 95 I N 3.548 124.081 120.570 -0.062 0.000 2.465 95 I HA 0.306 4.476 4.170 0.000 0.000 0.291 95 I C -0.771 175.324 176.117 -0.036 0.000 1.014 95 I CA -1.000 60.317 61.300 0.029 0.000 1.093 95 I CB 1.990 40.034 38.000 0.074 0.000 1.267 95 I HN 0.697 nan 8.210 nan 0.000 0.431 96 H N 4.914 124.053 119.070 0.116 0.000 2.492 96 H HA 0.622 5.178 4.556 0.000 0.000 0.345 96 H C -1.140 174.261 175.328 0.122 0.000 1.136 96 H CA -0.364 55.703 56.048 0.032 0.000 1.202 96 H CB 1.524 31.269 29.762 -0.029 0.000 1.524 96 H HN 0.465 nan 8.280 nan 0.000 0.506 97 Y N -1.281 119.088 120.300 0.115 0.000 2.677 97 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 97 Y C -0.433 175.501 175.900 0.056 0.000 1.154 97 Y CA -1.335 56.804 58.100 0.065 0.000 1.070 97 Y CB 1.129 39.609 38.460 0.035 0.000 1.294 97 Y HN 0.542 nan 8.280 nan 0.000 0.475 98 S N -0.258 115.572 115.700 0.217 0.000 2.621 98 S HA 0.192 4.663 4.470 0.000 0.000 0.302 98 S C 0.764 175.450 174.600 0.142 0.000 1.093 98 S CA -0.399 57.864 58.200 0.105 0.000 1.017 98 S CB 1.786 65.027 63.200 0.070 0.000 1.077 98 S HN 0.855 nan 8.310 nan 0.000 0.517 99 Q N 2.681 122.527 119.800 0.077 0.000 2.173 99 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 99 Q C 1.503 177.542 176.000 0.064 0.000 0.989 99 Q CA 2.645 58.491 55.803 0.071 0.000 0.872 99 Q CB -0.524 28.235 28.738 0.036 0.000 0.909 99 Q HN 0.797 nan 8.270 nan 0.000 0.420 100 N N -0.498 118.233 118.700 0.050 0.000 2.520 100 N HA -0.115 4.625 4.740 0.000 0.000 0.185 100 N C 0.643 176.170 175.510 0.027 0.000 1.068 100 N CA 1.280 54.348 53.050 0.030 0.000 0.911 100 N CB -0.004 38.492 38.487 0.015 0.000 0.961 100 N HN 0.304 nan 8.380 nan 0.000 0.446 101 D N -0.551 119.885 120.400 0.060 0.000 2.271 101 D HA -0.007 4.633 4.640 0.000 0.000 0.206 101 D C -0.107 176.204 176.300 0.019 0.000 0.967 101 D CA 0.102 54.125 54.000 0.038 0.000 0.867 101 D CB 0.118 40.968 40.800 0.084 0.000 0.960 101 D HN 0.164 nan 8.370 nan 0.000 0.509 102 L N 1.883 123.137 121.223 0.051 0.000 2.540 102 L HA 0.000 4.340 4.340 0.000 0.000 0.276 102 L C 0.715 177.599 176.870 0.022 0.000 1.212 102 L CA 0.201 55.061 54.840 0.033 0.000 0.893 102 L CB 0.373 42.468 42.059 0.061 0.000 1.138 102 L HN -0.147 nan 8.230 nan 0.000 0.491 103 V N 0.702 120.628 119.914 0.020 0.000 3.284 103 V HA 0.556 4.676 4.120 0.000 0.000 0.309 103 V C 0.257 176.384 176.094 0.055 0.000 1.190 103 V CA -1.166 61.157 62.300 0.038 0.000 1.038 103 V CB 1.221 33.075 31.823 0.052 0.000 1.198 103 V HN 0.757 nan 8.190 nan 0.000 0.465 104 E N 0.417 120.663 120.200 0.078 0.000 2.502 104 E HA -0.023 4.327 4.350 0.000 0.000 0.261 104 E C -0.715 175.996 176.600 0.185 0.000 0.974 104 E CA 0.134 56.601 56.400 0.112 0.000 0.936 104 E CB -0.081 29.682 29.700 0.104 0.000 0.926 104 E HN 1.041 nan 8.360 nan 0.000 0.459 105 Y N 2.492 122.807 120.300 0.026 0.000 2.947 105 Y HA -0.254 4.296 4.550 0.000 0.000 0.124 105 Y C -1.391 174.520 175.900 0.019 0.000 1.908 105 Y CA 0.998 59.111 58.100 0.023 0.000 0.975 105 Y CB -1.385 37.090 38.460 0.025 0.000 1.591 105 Y HN 0.383 nan 8.280 nan 0.000 0.340 106 S N 6.134 121.673 115.700 -0.269 0.000 2.204 106 S HA 0.228 4.698 4.470 0.000 0.000 0.178 106 S C -1.246 173.193 174.600 -0.268 0.000 1.493 106 S CA -0.211 57.822 58.200 -0.279 0.000 1.266 106 S CB 1.070 64.205 63.200 -0.108 0.000 1.232 106 S HN 0.511 nan 8.310 nan 0.000 0.406 107 P HA -0.133 nan 4.420 nan 0.000 0.216 107 P C 1.519 178.754 177.300 -0.108 0.000 1.153 107 P CA 1.082 64.033 63.100 -0.248 0.000 0.858 107 P CB 0.205 31.724 31.700 -0.303 0.000 0.789 108 V N -0.633 119.220 119.914 -0.101 0.000 2.949 108 V HA -0.046 4.074 4.120 0.000 0.000 0.245 108 V C 2.383 178.549 176.094 0.120 0.000 1.086 108 V CA 2.165 64.475 62.300 0.016 0.000 1.097 108 V CB -1.304 30.515 31.823 -0.006 0.000 0.762 108 V HN 0.193 nan 8.190 nan 0.000 0.470 109 T N -2.276 112.300 114.554 0.037 0.000 2.867 109 T HA -0.147 4.203 4.350 0.000 0.000 0.268 109 T C 1.626 176.471 174.700 0.242 0.000 1.057 109 T CA 1.604 63.782 62.100 0.131 0.000 1.136 109 T CB -0.598 68.208 68.868 -0.103 0.000 0.874 109 T HN 0.630 nan 8.240 nan 0.000 0.466 110 E N 1.444 121.710 120.200 0.110 0.000 2.219 110 E HA -0.122 4.228 4.350 0.000 0.000 0.198 110 E C 1.788 178.430 176.600 0.070 0.000 0.998 110 E CA 0.975 57.428 56.400 0.089 0.000 0.818 110 E CB -0.114 29.602 29.700 0.027 0.000 0.741 110 E HN 0.582 nan 8.360 nan 0.000 0.477 111 K N -0.170 120.269 120.400 0.065 0.000 2.387 111 K HA 0.077 4.397 4.320 0.000 0.000 0.198 111 K C -0.073 176.330 176.600 -0.328 0.000 1.022 111 K CA 0.189 56.414 56.287 -0.104 0.000 1.128 111 K CB 0.415 32.833 32.500 -0.136 0.000 0.853 111 K HN 0.157 nan 8.250 nan 0.000 0.523 112 H N -0.261 118.827 119.070 0.030 0.000 2.790 112 H HA 0.194 4.750 4.556 0.000 0.000 0.232 112 H C 0.804 176.005 175.328 -0.211 0.000 1.313 112 H CA -0.186 55.844 56.048 -0.031 0.000 1.011 112 H CB 0.282 30.067 29.762 0.037 0.000 2.105 112 H HN -0.050 nan 8.280 nan 0.000 0.580 113 L N -0.124 121.022 121.223 -0.128 0.000 2.109 113 L HA -0.112 4.229 4.340 0.000 0.000 0.207 113 L C 2.341 179.089 176.870 -0.203 0.000 1.086 113 L CA 1.886 56.570 54.840 -0.260 0.000 0.760 113 L CB -0.167 41.827 42.059 -0.108 0.000 0.910 113 L HN 0.508 nan 8.230 nan 0.000 0.437 114 T N -3.271 111.222 114.554 -0.101 0.000 2.809 114 T HA -0.136 4.214 4.350 0.000 0.000 0.260 114 T C 1.428 176.141 174.700 0.022 0.000 1.039 114 T CA 1.061 63.137 62.100 -0.040 0.000 1.141 114 T CB -0.313 68.537 68.868 -0.031 0.000 0.869 114 T HN 0.422 nan 8.240 nan 0.000 0.437 115 D N 1.417 121.824 120.400 0.011 0.000 2.367 115 D HA 0.259 4.899 4.640 0.000 0.000 0.207 115 D C 1.333 177.574 176.300 -0.097 0.000 1.034 115 D CA 0.576 54.606 54.000 0.050 0.000 0.861 115 D CB -0.530 40.314 40.800 0.074 0.000 0.943 115 D HN 0.682 nan 8.370 nan 0.000 0.515 116 G N 0.563 109.244 108.800 -0.198 0.000 2.697 116 G HA2 -0.183 3.777 3.960 0.000 0.000 0.240 116 G HA3 -0.183 3.777 3.960 0.000 0.000 0.240 116 G C -0.572 174.243 174.900 -0.141 0.000 1.346 116 G CA 0.194 45.088 45.100 -0.344 0.000 0.887 116 G HN 0.313 nan 8.290 nan 0.000 0.569 117 M N 0.170 119.712 119.600 -0.097 0.000 2.520 117 M HA 0.475 4.955 4.480 0.000 0.000 0.283 117 M C 0.499 176.744 176.300 -0.092 0.000 1.237 117 M CA -0.325 54.903 55.300 -0.120 0.000 0.885 117 M CB 2.675 35.209 32.600 -0.109 0.000 1.727 117 M HN 1.096 nan 8.290 nan 0.000 0.468 118 T N -1.330 113.173 114.554 -0.086 0.000 2.882 118 T HA 0.321 4.671 4.350 0.000 0.000 0.287 118 T C 1.084 175.760 174.700 -0.040 0.000 1.014 118 T CA -0.888 61.186 62.100 -0.043 0.000 1.049 118 T CB 0.961 69.819 68.868 -0.016 0.000 1.001 118 T HN 0.414 nan 8.240 nan 0.000 0.525 119 V N 1.365 121.271 119.914 -0.014 0.000 2.380 119 V HA -0.188 3.932 4.120 0.000 0.000 0.251 119 V C 2.985 179.070 176.094 -0.015 0.000 1.063 119 V CA 2.244 64.534 62.300 -0.017 0.000 1.055 119 V CB -1.060 30.770 31.823 0.012 0.000 0.657 119 V HN 0.938 nan 8.190 nan 0.000 0.455 120 R N 0.107 120.639 120.500 0.054 0.000 2.080 120 R HA -0.218 4.122 4.340 0.000 0.000 0.236 120 R C 2.323 178.644 176.300 0.035 0.000 1.137 120 R CA 2.184 58.380 56.100 0.161 0.000 0.943 120 R CB -0.246 30.163 30.300 0.182 0.000 0.846 120 R HN 0.617 nan 8.270 nan 0.000 0.431 121 E N 0.021 120.204 120.200 -0.029 0.000 2.150 121 E HA -0.177 4.173 4.350 0.000 0.000 0.193 121 E C 1.888 178.378 176.600 -0.183 0.000 0.985 121 E CA 0.718 57.059 56.400 -0.098 0.000 0.814 121 E CB 0.059 29.681 29.700 -0.130 0.000 0.752 121 E HN 0.184 nan 8.360 nan 0.000 0.466 122 L N 0.265 121.375 121.223 -0.189 0.000 2.072 122 L HA -0.144 4.196 4.340 0.000 0.000 0.205 122 L C 2.310 178.980 176.870 -0.332 0.000 1.079 122 L CA 1.267 55.973 54.840 -0.223 0.000 0.752 122 L CB -0.859 41.096 42.059 -0.173 0.000 0.906 122 L HN 0.270 nan 8.230 nan 0.000 0.436 123 c N -1.655 116.668 118.600 -0.461 0.000 2.446 123 c HA -0.132 4.438 4.570 0.000 0.000 0.277 123 c C 3.297 176.748 174.090 -1.066 0.000 1.275 123 c CA 1.197 57.045 56.329 -0.802 0.000 1.727 123 c CB -0.607 41.205 42.510 -1.162 0.000 2.010 123 c HN 0.652 nan 8.230 nan 0.000 0.486 124 S N 0.596 115.699 115.700 -0.994 0.000 2.356 124 S HA -0.141 4.329 4.470 0.000 0.000 0.223 124 S C 2.027 176.399 174.600 -0.380 0.000 1.032 124 S CA 1.852 59.626 58.200 -0.711 0.000 1.005 124 S CB -0.331 62.731 63.200 -0.230 0.000 0.867 124 S HN 0.629 nan 8.310 nan 0.000 0.449 125 A N 1.193 123.835 122.820 -0.297 0.000 1.930 125 A HA 0.275 4.595 4.320 0.000 0.000 0.217 125 A C 2.462 179.920 177.584 -0.210 0.000 1.175 125 A CA 1.782 53.695 52.037 -0.207 0.000 0.627 125 A CB -1.311 17.580 19.000 -0.182 0.000 0.815 125 A HN 0.789 nan 8.150 nan 0.000 0.443 126 A N -0.179 122.479 122.820 -0.270 0.000 1.873 126 A HA -0.011 4.309 4.320 0.000 0.000 0.215 126 A C 2.139 179.591 177.584 -0.221 0.000 1.186 126 A CA 1.519 53.411 52.037 -0.241 0.000 0.616 126 A CB -0.477 18.351 19.000 -0.287 0.000 0.823 126 A HN 0.470 nan 8.150 nan 0.000 0.442 127 I N -1.536 118.872 120.570 -0.270 0.000 2.339 127 I HA -0.129 4.041 4.170 0.000 0.000 0.245 127 I C 2.551 178.607 176.117 -0.103 0.000 1.096 127 I CA 1.501 62.690 61.300 -0.184 0.000 1.408 127 I CB -0.365 37.528 38.000 -0.179 0.000 1.092 127 I HN 0.229 nan 8.210 nan 0.000 0.423 128 T N 0.336 114.821 114.554 -0.115 0.000 2.896 128 T HA 0.022 4.372 4.350 0.000 0.000 0.263 128 T C 1.529 176.216 174.700 -0.021 0.000 1.050 128 T CA 1.077 63.150 62.100 -0.045 0.000 1.140 128 T CB 0.127 68.973 68.868 -0.037 0.000 0.877 128 T HN 0.099 nan 8.240 nan 0.000 0.457 129 M N 0.014 119.593 119.600 -0.035 0.000 2.347 129 M HA 0.355 4.835 4.480 0.000 0.000 0.302 129 M C 1.076 177.430 176.300 0.089 0.000 1.051 129 M CA 0.123 55.434 55.300 0.017 0.000 0.988 129 M CB 0.059 32.639 32.600 -0.034 0.000 1.475 129 M HN 0.139 nan 8.290 nan 0.000 0.530 130 S N 2.370 118.095 115.700 0.041 0.000 3.473 130 S HA -0.148 4.322 4.470 0.000 0.000 0.339 130 S C 0.207 174.890 174.600 0.138 0.000 1.148 130 S CA 0.617 58.873 58.200 0.093 0.000 0.969 130 S CB -1.262 62.035 63.200 0.163 0.000 0.936 130 S HN 0.672 nan 8.310 nan 0.000 0.530 131 D N 0.830 121.199 120.400 -0.050 0.000 2.487 131 D HA 0.035 4.675 4.640 0.000 0.000 0.243 131 D C 1.292 177.548 176.300 -0.074 0.000 1.154 131 D CA 0.129 54.019 54.000 -0.184 0.000 0.876 131 D CB 0.333 41.005 40.800 -0.213 0.000 1.161 131 D HN 0.412 nan 8.370 nan 0.000 0.478 132 N N 2.381 121.068 118.700 -0.021 0.000 2.207 132 N HA -0.103 4.637 4.740 0.000 0.000 0.182 132 N C 1.576 177.102 175.510 0.027 0.000 1.020 132 N CA 0.952 54.045 53.050 0.071 0.000 0.858 132 N CB -0.225 38.349 38.487 0.146 0.000 0.991 132 N HN 0.444 nan 8.380 nan 0.000 0.427 133 T N 1.511 116.039 114.554 -0.044 0.000 2.746 133 T HA -0.071 4.279 4.350 0.000 0.000 0.267 133 T C 2.002 176.619 174.700 -0.138 0.000 1.039 133 T CA 1.316 63.361 62.100 -0.091 0.000 1.142 133 T CB -0.323 68.448 68.868 -0.162 0.000 0.866 133 T HN 0.316 nan 8.240 nan 0.000 0.444 134 A N 1.558 124.279 122.820 -0.165 0.000 1.917 134 A HA 0.011 4.331 4.320 0.000 0.000 0.219 134 A C 2.647 180.164 177.584 -0.111 0.000 1.182 134 A CA 2.086 54.015 52.037 -0.179 0.000 0.633 134 A CB -1.172 17.714 19.000 -0.189 0.000 0.819 134 A HN 0.530 nan 8.150 nan 0.000 0.448 135 A N -0.079 122.707 122.820 -0.056 0.000 1.898 135 A HA -0.187 4.133 4.320 0.000 0.000 0.216 135 A C 1.965 179.614 177.584 0.109 0.000 1.181 135 A CA 1.808 53.848 52.037 0.005 0.000 0.620 135 A CB -0.644 18.395 19.000 0.066 0.000 0.819 135 A HN 0.545 nan 8.150 nan 0.000 0.442 136 N N 0.130 118.928 118.700 0.163 0.000 2.043 136 N HA -0.138 4.603 4.740 0.000 0.000 0.193 136 N C 1.512 177.175 175.510 0.255 0.000 1.037 136 N CA 1.288 54.527 53.050 0.315 0.000 0.851 136 N CB -0.593 38.068 38.487 0.289 0.000 1.027 136 N HN 0.261 nan 8.380 nan 0.000 0.422 137 L N 1.147 122.415 121.223 0.075 0.000 2.051 137 L HA -0.129 4.211 4.340 0.000 0.000 0.214 137 L C 2.215 179.114 176.870 0.049 0.000 1.076 137 L CA 1.242 56.095 54.840 0.022 0.000 0.758 137 L CB -1.232 40.758 42.059 -0.115 0.000 0.890 137 L HN 0.214 nan 8.230 nan 0.000 0.433 138 L N -1.917 119.316 121.223 0.016 0.000 2.156 138 L HA -0.192 4.148 4.340 0.000 0.000 0.208 138 L C 2.448 179.328 176.870 0.017 0.000 1.095 138 L CA 0.568 55.404 54.840 -0.006 0.000 0.770 138 L CB -0.343 41.681 42.059 -0.058 0.000 0.914 138 L HN 0.214 nan 8.230 nan 0.000 0.439 139 L N -0.842 120.405 121.223 0.042 0.000 2.046 139 L HA -0.210 4.130 4.340 0.000 0.000 0.208 139 L C 2.623 179.525 176.870 0.053 0.000 1.077 139 L CA 1.514 56.317 54.840 -0.062 0.000 0.747 139 L CB -0.786 41.061 42.059 -0.353 0.000 0.896 139 L HN 0.244 nan 8.230 nan 0.000 0.432 140 T N -1.438 113.276 114.554 0.266 0.000 2.684 140 T HA -0.245 4.105 4.350 0.000 0.000 0.267 140 T C 1.872 176.650 174.700 0.130 0.000 1.036 140 T CA 1.969 64.233 62.100 0.274 0.000 1.148 140 T CB -0.426 68.579 68.868 0.229 0.000 0.863 140 T HN 0.319 nan 8.240 nan 0.000 0.436 141 T N 2.253 116.855 114.554 0.081 0.000 2.684 141 T HA -0.173 4.177 4.350 0.000 0.000 0.267 141 T C 1.761 176.476 174.700 0.025 0.000 1.032 141 T CA 1.789 63.913 62.100 0.041 0.000 1.155 141 T CB -0.473 68.403 68.868 0.014 0.000 0.857 141 T HN 0.726 nan 8.240 nan 0.000 0.457 142 I N -3.002 117.575 120.570 0.012 0.000 4.018 142 I HA 0.564 4.734 4.170 0.000 0.000 0.337 142 I C 1.205 177.327 176.117 0.008 0.000 1.327 142 I CA 0.212 61.506 61.300 -0.009 0.000 1.100 142 I CB 0.439 38.408 38.000 -0.050 0.000 1.025 142 I HN 0.265 nan 8.210 nan 0.000 0.396 143 G N 0.902 109.725 108.800 0.039 0.000 2.135 143 G HA2 0.165 4.125 3.960 0.000 0.000 0.183 143 G HA3 0.165 4.125 3.960 0.000 0.000 0.183 143 G C 0.610 175.540 174.900 0.049 0.000 1.004 143 G CA -0.221 44.916 45.100 0.062 0.000 0.677 143 G HN 1.506 nan 8.290 nan 0.000 0.512 144 G N -1.138 107.645 108.800 -0.028 0.000 2.757 144 G HA2 0.172 4.132 3.960 0.000 0.000 0.638 144 G HA3 0.172 4.132 3.960 0.000 0.000 0.638 144 G C -0.892 173.798 174.900 -0.350 0.000 1.344 144 G CA 0.170 45.103 45.100 -0.279 0.000 0.855 144 G HN 0.557 nan 8.290 nan 0.000 0.537 145 P HA -0.140 nan 4.420 nan 0.000 0.216 145 P C 1.903 179.094 177.300 -0.182 0.000 1.154 145 P CA 2.372 65.234 63.100 -0.398 0.000 0.865 145 P CB -0.095 31.325 31.700 -0.468 0.000 0.789 146 K N -0.580 119.750 120.400 -0.116 0.000 2.152 146 K HA -0.159 4.162 4.320 0.000 0.000 0.206 146 K C 1.766 178.354 176.600 -0.020 0.000 1.048 146 K CA 1.103 57.361 56.287 -0.048 0.000 0.933 146 K CB -0.567 31.923 32.500 -0.017 0.000 0.721 146 K HN 0.190 nan 8.250 nan 0.000 0.447 147 E N 1.408 121.595 120.200 -0.022 0.000 2.112 147 E HA -0.015 4.335 4.350 0.000 0.000 0.190 147 E C 2.096 178.732 176.600 0.061 0.000 0.979 147 E CA 0.338 56.749 56.400 0.018 0.000 0.814 147 E CB -0.214 29.491 29.700 0.008 0.000 0.762 147 E HN 0.263 nan 8.360 nan 0.000 0.460 148 L N 1.135 122.374 121.223 0.027 0.000 2.012 148 L HA -0.209 4.131 4.340 0.000 0.000 0.210 148 L C 2.162 179.123 176.870 0.151 0.000 1.073 148 L CA 1.612 56.515 54.840 0.106 0.000 0.748 148 L CB -0.464 41.627 42.059 0.054 0.000 0.891 148 L HN 0.172 nan 8.230 nan 0.000 0.431 149 T N -0.165 114.428 114.554 0.065 0.000 2.746 149 T HA -0.160 4.190 4.350 0.000 0.000 0.267 149 T C 1.868 176.629 174.700 0.101 0.000 1.039 149 T CA 1.233 63.372 62.100 0.065 0.000 1.142 149 T CB -0.270 68.608 68.868 0.017 0.000 0.866 149 T HN 0.533 nan 8.240 nan 0.000 0.444 150 A N 1.213 124.089 122.820 0.093 0.000 1.902 150 A HA -0.035 4.285 4.320 0.000 0.000 0.217 150 A C 2.005 179.692 177.584 0.171 0.000 1.181 150 A CA 1.400 53.497 52.037 0.101 0.000 0.623 150 A CB -0.945 18.097 19.000 0.069 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 F N 0.364 120.341 119.950 0.046 0.000 2.134 151 F HA -0.145 4.382 4.527 0.000 0.000 0.299 151 F C 1.734 177.563 175.800 0.049 0.000 1.097 151 F CA 1.355 59.382 58.000 0.045 0.000 1.264 151 F CB -0.347 38.672 39.000 0.032 0.000 1.001 151 F HN 0.128 nan 8.300 nan 0.000 0.479 152 L N 0.396 121.525 121.223 -0.158 0.000 2.042 152 L HA -0.249 4.091 4.340 0.000 0.000 0.210 152 L C 2.717 179.456 176.870 -0.220 0.000 1.076 152 L CA 1.978 56.661 54.840 -0.262 0.000 0.749 152 L CB -1.844 40.184 42.059 -0.051 0.000 0.893 152 L HN 0.343 nan 8.230 nan 0.000 0.432 153 H N -0.048 118.935 119.070 -0.146 0.000 2.353 153 H HA -0.108 4.448 4.556 0.000 0.000 0.300 153 H C 1.665 176.922 175.328 -0.117 0.000 1.090 153 H CA 1.516 57.508 56.048 -0.093 0.000 1.327 153 H CB 0.304 30.098 29.762 0.053 0.000 1.383 153 H HN 0.351 nan 8.280 nan 0.000 0.508 154 N N 0.839 119.562 118.700 0.038 0.000 2.520 154 N HA -0.103 4.637 4.740 0.000 0.000 0.185 154 N C 1.649 177.093 175.510 -0.111 0.000 1.068 154 N CA 1.100 54.158 53.050 0.013 0.000 0.911 154 N CB -0.164 38.353 38.487 0.050 0.000 0.961 154 N HN 0.615 nan 8.380 nan 0.000 0.446 155 M N -3.664 115.786 119.600 -0.250 0.000 2.356 155 M HA 0.456 4.936 4.480 0.000 0.000 0.262 155 M C 0.876 177.014 176.300 -0.270 0.000 1.097 155 M CA 0.099 55.244 55.300 -0.257 0.000 0.991 155 M CB 0.802 33.188 32.600 -0.358 0.000 1.450 155 M HN -0.076 nan 8.290 nan 0.000 0.495 156 G N 0.567 109.136 108.800 -0.385 0.000 2.159 156 G HA2 -0.218 3.742 3.960 0.000 0.000 0.227 156 G HA3 -0.218 3.742 3.960 0.000 0.000 0.227 156 G C -0.562 173.923 174.900 -0.692 0.000 0.986 156 G CA 0.062 44.844 45.100 -0.529 0.000 0.651 156 G HN 0.557 nan 8.290 nan 0.000 0.523 157 D N 0.397 120.446 120.400 -0.585 0.000 2.456 157 D HA 0.465 5.106 4.640 0.000 0.000 0.219 157 D C 0.828 176.860 176.300 -0.447 0.000 1.126 157 D CA -0.515 53.236 54.000 -0.415 0.000 0.890 157 D CB -0.097 40.570 40.800 -0.221 0.000 1.025 157 D HN 0.508 nan 8.370 nan 0.000 0.511 158 H N 1.491 120.451 119.070 -0.183 0.000 2.537 158 H HA 0.196 4.752 4.556 0.000 0.000 0.295 158 H C 1.204 176.521 175.328 -0.019 0.000 1.054 158 H CA -0.261 55.694 56.048 -0.155 0.000 1.156 158 H CB 0.966 30.600 29.762 -0.213 0.000 1.468 158 H HN 0.173 nan 8.280 nan 0.000 0.551 159 V N -0.937 119.001 119.914 0.040 0.000 2.948 159 V HA -0.006 4.115 4.120 0.000 0.000 0.234 159 V C 0.983 177.091 176.094 0.024 0.000 1.205 159 V CA 0.458 62.779 62.300 0.035 0.000 1.234 159 V CB 0.586 32.418 31.823 0.015 0.000 1.020 159 V HN 0.216 nan 8.190 nan 0.000 0.491 160 T N 4.234 118.795 114.554 0.011 0.000 2.930 160 T HA 0.421 4.771 4.350 0.000 0.000 0.306 160 T C -0.112 174.601 174.700 0.022 0.000 1.045 160 T CA 0.167 62.276 62.100 0.014 0.000 1.134 160 T CB 0.077 68.958 68.868 0.022 0.000 0.961 160 T HN 0.636 nan 8.240 nan 0.000 0.545 161 R N 1.564 122.066 120.500 0.004 0.000 2.522 161 R HA 0.626 4.967 4.340 0.000 0.000 0.273 161 R C -1.993 174.274 176.300 -0.055 0.000 1.133 161 R CA -1.038 55.056 56.100 -0.009 0.000 0.969 161 R CB 0.731 31.028 30.300 -0.006 0.000 1.235 161 R HN 0.424 nan 8.270 nan 0.000 0.433 162 L N 2.207 123.378 121.223 -0.087 0.000 2.317 162 L HA 0.479 4.819 4.340 0.000 0.000 0.281 162 L C -0.359 176.403 176.870 -0.180 0.000 1.024 162 L CA 0.176 54.903 54.840 -0.188 0.000 0.810 162 L CB 1.638 43.528 42.059 -0.281 0.000 1.240 162 L HN 0.835 nan 8.230 nan 0.000 0.427 163 D N 2.736 123.023 120.400 -0.188 0.000 2.403 163 D HA 0.178 4.818 4.640 0.000 0.000 0.280 163 D C 0.287 176.517 176.300 -0.117 0.000 1.091 163 D CA 0.192 54.117 54.000 -0.124 0.000 0.884 163 D CB 1.030 41.788 40.800 -0.071 0.000 1.427 163 D HN 0.452 nan 8.370 nan 0.000 0.504 164 R N -0.471 119.940 120.500 -0.149 0.000 2.960 164 R HA 0.492 4.832 4.340 0.000 0.000 0.249 164 R C -0.919 175.296 176.300 -0.140 0.000 1.192 164 R CA -0.779 55.303 56.100 -0.030 0.000 1.035 164 R CB 1.405 31.724 30.300 0.033 0.000 1.234 164 R HN -0.142 nan 8.270 nan 0.000 0.493 165 W N 0.203 121.455 121.300 -0.081 0.000 2.492 165 W HA 0.339 4.999 4.660 0.000 0.000 0.373 165 W C 0.202 176.700 176.519 -0.035 0.000 1.323 165 W CA -0.529 56.780 57.345 -0.060 0.000 1.406 165 W CB 0.321 29.769 29.460 -0.020 0.000 1.398 165 W HN 0.137 nan 8.180 nan 0.000 0.671 166 E N 1.293 121.660 120.200 0.278 0.000 2.338 166 E HA 0.107 4.458 4.350 0.000 0.000 0.272 166 E C -1.708 174.992 176.600 0.167 0.000 1.029 166 E CA -1.242 55.280 56.400 0.203 0.000 0.872 166 E CB 0.997 30.832 29.700 0.226 0.000 1.015 166 E HN 0.053 nan 8.360 nan 0.000 0.417 167 P HA 0.033 nan 4.420 nan 0.000 0.267 167 P C 0.591 177.942 177.300 0.085 0.000 1.289 167 P CA 0.208 63.374 63.100 0.110 0.000 0.866 167 P CB 0.400 32.155 31.700 0.093 0.000 1.309 168 E N 0.939 121.188 120.200 0.082 0.000 2.472 168 E HA -0.094 4.256 4.350 0.000 0.000 0.200 168 E C 1.348 177.969 176.600 0.034 0.000 1.046 168 E CA 0.801 57.236 56.400 0.057 0.000 0.871 168 E CB -0.790 28.945 29.700 0.059 0.000 0.806 168 E HN 0.315 nan 8.360 nan 0.000 0.533 169 L N -1.451 119.784 121.223 0.019 0.000 2.552 169 L HA 0.296 4.636 4.340 0.000 0.000 0.227 169 L C 1.618 178.482 176.870 -0.010 0.000 1.146 169 L CA 1.277 56.093 54.840 -0.039 0.000 0.858 169 L CB -0.470 41.495 42.059 -0.157 0.000 0.969 169 L HN -0.002 nan 8.230 nan 0.000 0.451 170 G N -0.343 108.473 108.800 0.028 0.000 3.959 170 G HA2 0.145 4.105 3.960 0.000 0.000 0.298 170 G HA3 0.145 4.105 3.960 0.000 0.000 0.298 170 G C 0.893 175.813 174.900 0.034 0.000 1.211 170 G CA 0.027 45.152 45.100 0.042 0.000 1.001 170 G HN 0.459 nan 8.290 nan 0.000 0.561 171 E N 0.721 120.934 120.200 0.021 0.000 2.190 171 E HA 0.257 4.607 4.350 0.000 0.000 0.191 171 E C 1.755 178.365 176.600 0.016 0.000 0.978 171 E CA 0.702 57.114 56.400 0.019 0.000 0.839 171 E CB -0.053 29.655 29.700 0.014 0.000 0.787 171 E HN 0.471 nan 8.360 nan 0.000 0.473 172 A N 0.573 123.399 122.820 0.010 0.000 2.791 172 A HA -0.205 4.115 4.320 0.000 0.000 0.292 172 A C 0.167 177.751 177.584 0.001 0.000 1.487 172 A CA 0.641 52.683 52.037 0.008 0.000 0.760 172 A CB -2.711 16.306 19.000 0.028 0.000 1.031 172 A HN 0.391 nan 8.150 nan 0.000 0.503 173 I N 0.616 121.183 120.570 -0.005 0.000 2.752 173 I HA 0.102 4.272 4.170 0.000 0.000 0.289 173 I C -1.548 174.557 176.117 -0.020 0.000 1.197 173 I CA -1.209 60.085 61.300 -0.009 0.000 1.432 173 I CB 0.319 38.313 38.000 -0.010 0.000 1.359 173 I HN 0.184 nan 8.210 nan 0.000 0.571 174 P HA -0.020 nan 4.420 nan 0.000 0.262 174 P C 0.079 177.354 177.300 -0.041 0.000 1.182 174 P CA 0.472 63.553 63.100 -0.032 0.000 0.761 174 P CB 0.291 31.977 31.700 -0.023 0.000 0.795 175 N N -0.617 118.047 118.700 -0.059 0.000 2.951 175 N HA -0.187 4.553 4.740 0.000 0.000 0.218 175 N C 0.077 175.555 175.510 -0.054 0.000 0.858 175 N CA 1.191 54.205 53.050 -0.060 0.000 1.050 175 N CB -1.555 36.904 38.487 -0.046 0.000 1.012 175 N HN 0.522 nan 8.380 nan 0.000 0.611 176 D N 1.909 122.281 120.400 -0.046 0.000 2.382 176 D HA 0.072 4.712 4.640 0.000 0.000 0.259 176 D C 0.917 177.187 176.300 -0.051 0.000 1.224 176 D CA 0.529 54.505 54.000 -0.040 0.000 0.894 176 D CB 0.460 41.242 40.800 -0.030 0.000 1.127 176 D HN 0.228 nan 8.370 nan 0.000 0.487 177 E N 2.664 122.835 120.200 -0.047 0.000 2.489 177 E HA 0.017 4.368 4.350 0.000 0.000 0.193 177 E C 0.247 176.819 176.600 -0.047 0.000 1.057 177 E CA -0.057 56.312 56.400 -0.052 0.000 0.866 177 E CB 0.435 30.109 29.700 -0.044 0.000 0.916 177 E HN 0.320 nan 8.360 nan 0.000 0.500 178 R N 1.894 122.368 120.500 -0.042 0.000 2.570 178 R HA -0.034 4.306 4.340 0.000 0.000 0.277 178 R C -0.241 176.024 176.300 -0.059 0.000 1.039 178 R CA 0.281 56.353 56.100 -0.047 0.000 1.065 178 R CB 0.202 30.479 30.300 -0.038 0.000 0.964 178 R HN 0.050 nan 8.270 nan 0.000 0.428 179 D N -0.033 120.321 120.400 -0.077 0.000 2.800 179 D HA -0.147 4.493 4.640 0.000 0.000 0.232 179 D C -0.175 176.081 176.300 -0.074 0.000 1.137 179 D CA 1.758 55.699 54.000 -0.098 0.000 0.718 179 D CB -1.292 39.443 40.800 -0.108 0.000 1.084 179 D HN 0.744 nan 8.370 nan 0.000 0.432 180 T N -3.911 110.603 114.554 -0.066 0.000 2.942 180 T HA 0.746 5.096 4.350 0.000 0.000 0.289 180 T C 0.087 174.748 174.700 -0.064 0.000 1.044 180 T CA -0.410 61.645 62.100 -0.076 0.000 1.023 180 T CB 3.429 72.250 68.868 -0.078 0.000 1.123 180 T HN 0.034 nan 8.240 nan 0.000 0.512 181 T N 0.155 114.653 114.554 -0.094 0.000 2.778 181 T HA 0.678 5.028 4.350 0.000 0.000 0.293 181 T C -1.283 173.406 174.700 -0.018 0.000 1.144 181 T CA -0.923 61.150 62.100 -0.046 0.000 1.010 181 T CB 1.432 70.291 68.868 -0.015 0.000 1.325 181 T HN 0.739 nan 8.240 nan 0.000 0.515 182 M N 1.953 121.579 119.600 0.043 0.000 2.508 182 M HA 0.381 4.861 4.480 0.000 0.000 0.327 182 M C -1.817 174.575 176.300 0.153 0.000 1.160 182 M CA -2.180 53.189 55.300 0.115 0.000 0.980 182 M CB 2.209 34.857 32.600 0.080 0.000 1.693 182 M HN 0.371 nan 8.290 nan 0.000 0.452 183 P HA -0.186 nan 4.420 nan 0.000 0.215 183 P C 1.019 178.379 177.300 0.101 0.000 1.157 183 P CA 1.801 65.017 63.100 0.192 0.000 0.874 183 P CB 0.000 31.784 31.700 0.138 0.000 0.790 184 A N -0.275 122.592 122.820 0.077 0.000 1.908 184 A HA -0.174 4.146 4.320 0.000 0.000 0.218 184 A C 2.315 179.918 177.584 0.031 0.000 1.181 184 A CA 2.380 54.442 52.037 0.041 0.000 0.627 184 A CB -1.620 17.402 19.000 0.036 0.000 0.818 184 A HN 0.213 nan 8.150 nan 0.000 0.445 185 A N -0.947 121.897 122.820 0.039 0.000 1.841 185 A HA -0.073 4.247 4.320 0.000 0.000 0.214 185 A C 2.182 179.784 177.584 0.029 0.000 1.195 185 A CA 2.336 54.384 52.037 0.018 0.000 0.611 185 A CB -0.605 18.402 19.000 0.012 0.000 0.835 185 A HN 0.619 nan 8.150 nan 0.000 0.443 186 M N 0.691 120.334 119.600 0.072 0.000 2.108 186 M HA -0.172 4.308 4.480 0.000 0.000 0.257 186 M C 2.027 178.364 176.300 0.062 0.000 1.071 186 M CA 2.010 57.369 55.300 0.098 0.000 1.093 186 M CB -0.809 31.914 32.600 0.205 0.000 1.345 186 M HN 0.393 nan 8.290 nan 0.000 0.403 187 A N -1.544 121.302 122.820 0.043 0.000 1.854 187 A HA -0.098 4.222 4.320 0.000 0.000 0.214 187 A C 2.223 179.811 177.584 0.007 0.000 1.192 187 A CA 2.120 54.165 52.037 0.013 0.000 0.611 187 A CB -1.381 17.611 19.000 -0.013 0.000 0.832 187 A HN 0.551 nan 8.150 nan 0.000 0.442 188 T N -0.129 114.425 114.554 0.001 0.000 2.737 188 T HA -0.134 4.216 4.350 0.000 0.000 0.269 188 T C 1.973 176.663 174.700 -0.016 0.000 1.040 188 T CA 2.052 64.145 62.100 -0.012 0.000 1.142 188 T CB -0.440 68.414 68.868 -0.022 0.000 0.861 188 T HN 0.555 nan 8.240 nan 0.000 0.456 189 T N 1.888 116.435 114.554 -0.013 0.000 2.732 189 T HA 0.035 4.386 4.350 0.000 0.000 0.261 189 T C 1.875 176.581 174.700 0.011 0.000 1.040 189 T CA 0.705 62.793 62.100 -0.019 0.000 1.145 189 T CB -0.445 68.411 68.868 -0.020 0.000 0.866 189 T HN 0.140 nan 8.240 nan 0.000 0.427 190 L N 1.606 122.848 121.223 0.032 0.000 2.081 190 L HA -0.068 4.272 4.340 0.000 0.000 0.212 190 L C 2.446 179.341 176.870 0.042 0.000 1.080 190 L CA 1.800 56.669 54.840 0.048 0.000 0.754 190 L CB -0.486 41.602 42.059 0.050 0.000 0.893 190 L HN 0.103 nan 8.230 nan 0.000 0.433 191 R N -0.493 120.023 120.500 0.026 0.000 2.066 191 R HA -0.170 4.170 4.340 0.000 0.000 0.232 191 R C 2.323 178.633 176.300 0.017 0.000 1.131 191 R CA 1.671 57.784 56.100 0.023 0.000 0.955 191 R CB -0.162 30.146 30.300 0.012 0.000 0.851 191 R HN 0.344 nan 8.270 nan 0.000 0.432 192 K N 0.075 120.478 120.400 0.005 0.000 2.103 192 K HA -0.146 4.174 4.320 0.000 0.000 0.207 192 K C 1.988 178.600 176.600 0.019 0.000 1.048 192 K CA 1.077 57.363 56.287 -0.002 0.000 0.930 192 K CB -0.094 32.388 32.500 -0.030 0.000 0.716 192 K HN 0.105 nan 8.250 nan 0.000 0.444 193 L N 0.721 121.967 121.223 0.038 0.000 2.056 193 L HA -0.112 4.228 4.340 0.000 0.000 0.207 193 L C 1.972 178.878 176.870 0.061 0.000 1.078 193 L CA 1.609 56.492 54.840 0.071 0.000 0.749 193 L CB -0.509 41.610 42.059 0.100 0.000 0.901 193 L HN 0.178 nan 8.230 nan 0.000 0.433 194 L N -2.549 118.705 121.223 0.053 0.000 2.446 194 L HA -0.021 4.319 4.340 0.000 0.000 0.219 194 L C 1.738 178.624 176.870 0.026 0.000 1.116 194 L CA 0.688 55.556 54.840 0.048 0.000 0.844 194 L CB -0.162 41.934 42.059 0.061 0.000 0.970 194 L HN 0.233 nan 8.230 nan 0.000 0.457 195 T N -1.615 112.952 114.554 0.021 0.000 3.010 195 T HA 0.203 4.554 4.350 0.000 0.000 0.253 195 T C 0.842 175.545 174.700 0.005 0.000 0.939 195 T CA 0.306 62.411 62.100 0.009 0.000 0.910 195 T CB 0.537 69.411 68.868 0.010 0.000 1.226 195 T HN 0.325 nan 8.240 nan 0.000 0.508 196 G N 0.463 109.268 108.800 0.009 0.000 2.535 196 G HA2 0.358 4.318 3.960 0.000 0.000 0.282 196 G HA3 0.358 4.318 3.960 0.000 0.000 0.282 196 G C 0.158 175.063 174.900 0.009 0.000 1.350 196 G CA -0.175 44.928 45.100 0.005 0.000 1.039 196 G HN 0.170 nan 8.290 nan 0.000 0.509 197 E N -1.083 119.122 120.200 0.008 0.000 2.465 197 E HA 0.106 4.456 4.350 0.000 0.000 0.191 197 E C 2.040 178.653 176.600 0.023 0.000 1.053 197 E CA -0.306 56.101 56.400 0.011 0.000 0.869 197 E CB 0.072 29.776 29.700 0.007 0.000 0.977 197 E HN 0.291 nan 8.360 nan 0.000 0.483 198 L N -0.146 121.095 121.223 0.030 0.000 2.027 198 L HA 0.020 4.360 4.340 0.000 0.000 0.206 198 L C 0.157 177.073 176.870 0.077 0.000 1.074 198 L CA 1.386 56.258 54.840 0.054 0.000 0.745 198 L CB -0.069 42.023 42.059 0.055 0.000 0.898 198 L HN 0.096 nan 8.230 nan 0.000 0.433 199 L N -1.285 119.978 121.223 0.066 0.000 2.334 199 L HA 0.360 4.700 4.340 0.000 0.000 0.270 199 L C 0.608 177.495 176.870 0.028 0.000 1.018 199 L CA -0.406 54.467 54.840 0.056 0.000 0.811 199 L CB 0.909 43.002 42.059 0.058 0.000 1.271 199 L HN 0.187 nan 8.230 nan 0.000 0.443 200 T N -1.068 113.496 114.554 0.017 0.000 2.856 200 T HA 0.254 4.604 4.350 0.000 0.000 0.306 200 T C 1.466 176.161 174.700 -0.008 0.000 1.062 200 T CA -0.367 61.735 62.100 0.003 0.000 1.083 200 T CB 0.333 69.200 68.868 -0.002 0.000 0.984 200 T HN 0.470 nan 8.240 nan 0.000 0.542 201 L N 0.753 121.967 121.223 -0.015 0.000 2.131 201 L HA 0.160 4.500 4.340 0.000 0.000 0.210 201 L C 2.759 179.604 176.870 -0.041 0.000 1.092 201 L CA 1.720 56.545 54.840 -0.026 0.000 0.759 201 L CB -1.853 40.190 42.059 -0.027 0.000 0.903 201 L HN 0.780 nan 8.230 nan 0.000 0.435 202 A N -0.310 122.484 122.820 -0.043 0.000 1.940 202 A HA -0.161 4.159 4.320 0.000 0.000 0.219 202 A C 2.472 180.003 177.584 -0.088 0.000 1.176 202 A CA 2.085 54.084 52.037 -0.064 0.000 0.631 202 A CB -0.912 18.055 19.000 -0.054 0.000 0.814 202 A HN 0.550 nan 8.150 nan 0.000 0.446 203 S N -0.832 114.830 115.700 -0.062 0.000 2.377 203 S HA -0.067 4.403 4.470 0.000 0.000 0.223 203 S C 2.070 176.635 174.600 -0.060 0.000 1.030 203 S CA 0.846 59.007 58.200 -0.065 0.000 0.970 203 S CB -0.264 62.926 63.200 -0.016 0.000 0.830 203 S HN 0.605 nan 8.310 nan 0.000 0.473 204 R N 0.995 121.477 120.500 -0.030 0.000 2.096 204 R HA -0.173 4.167 4.340 0.000 0.000 0.240 204 R C 2.509 178.783 176.300 -0.043 0.000 1.139 204 R CA 1.621 57.712 56.100 -0.015 0.000 0.952 204 R CB -0.421 29.874 30.300 -0.008 0.000 0.854 204 R HN 0.294 nan 8.270 nan 0.000 0.436 205 Q N 1.016 120.772 119.800 -0.074 0.000 2.084 205 Q HA -0.216 4.125 4.340 0.000 0.000 0.202 205 Q C 2.060 177.960 176.000 -0.167 0.000 0.978 205 Q CA 1.825 57.571 55.803 -0.095 0.000 0.844 205 Q CB -0.151 28.530 28.738 -0.096 0.000 0.898 205 Q HN 0.183 nan 8.270 nan 0.000 0.426 206 Q N -0.529 119.112 119.800 -0.265 0.000 2.084 206 Q HA -0.126 4.215 4.340 0.000 0.000 0.202 206 Q C 1.785 177.432 176.000 -0.589 0.000 0.978 206 Q CA 1.408 56.878 55.803 -0.555 0.000 0.844 206 Q CB -0.586 27.747 28.738 -0.675 0.000 0.898 206 Q HN 0.447 nan 8.270 nan 0.000 0.426 207 L N 0.127 121.216 121.223 -0.223 0.000 1.970 207 L HA -0.119 4.221 4.340 0.000 0.000 0.212 207 L C 2.278 179.217 176.870 0.115 0.000 1.071 207 L CA 1.945 56.832 54.840 0.079 0.000 0.751 207 L CB -0.921 41.208 42.059 0.116 0.000 0.889 207 L HN 0.503 nan 8.230 nan 0.000 0.432 208 I N -0.913 119.695 120.570 0.062 0.000 2.394 208 I HA -0.282 3.888 4.170 0.000 0.000 0.251 208 I C 1.774 177.970 176.117 0.132 0.000 1.136 208 I CA 1.320 62.697 61.300 0.128 0.000 1.425 208 I CB -0.212 37.875 38.000 0.145 0.000 1.079 208 I HN 0.338 nan 8.210 nan 0.000 0.425 209 D N 0.142 120.555 120.400 0.022 0.000 2.149 209 D HA -0.219 4.422 4.640 0.000 0.000 0.198 209 D C 1.808 178.158 176.300 0.084 0.000 0.990 209 D CA 1.107 55.108 54.000 0.002 0.000 0.839 209 D CB -0.205 40.504 40.800 -0.152 0.000 0.948 209 D HN 0.445 nan 8.370 nan 0.000 0.460 210 W N 0.486 121.802 121.300 0.027 0.000 2.409 210 W HA 0.072 4.732 4.660 0.000 0.000 0.299 210 W C 2.314 178.831 176.519 -0.003 0.000 1.203 210 W CA 0.370 57.718 57.345 0.005 0.000 1.298 210 W CB -0.861 28.595 29.460 -0.006 0.000 1.127 210 W HN 0.071 nan 8.180 nan 0.000 0.528 211 M N -0.163 119.583 119.600 0.243 0.000 2.086 211 M HA -0.206 4.274 4.480 0.000 0.000 0.261 211 M C 1.990 178.319 176.300 0.047 0.000 1.067 211 M CA 1.944 57.315 55.300 0.118 0.000 1.116 211 M CB -0.896 31.765 32.600 0.102 0.000 1.348 211 M HN -0.060 nan 8.290 nan 0.000 0.407 212 E N 0.746 120.967 120.200 0.035 0.000 2.171 212 E HA -0.213 4.137 4.350 0.000 0.000 0.197 212 E C 1.528 178.116 176.600 -0.020 0.000 0.997 212 E CA 1.430 57.791 56.400 -0.065 0.000 0.810 212 E CB 0.011 29.696 29.700 -0.025 0.000 0.738 212 E HN 0.506 nan 8.360 nan 0.000 0.467 213 A N 0.926 123.778 122.820 0.053 0.000 2.259 213 A HA -0.022 4.298 4.320 0.000 0.000 0.208 213 A C 0.416 178.023 177.584 0.038 0.000 1.201 213 A CA 0.147 52.219 52.037 0.057 0.000 0.824 213 A CB -0.127 18.941 19.000 0.113 0.000 0.838 213 A HN 0.246 nan 8.150 nan 0.000 0.485 214 D N 0.672 121.084 120.400 0.021 0.000 2.570 214 D HA -0.031 4.609 4.640 0.000 0.000 0.243 214 D C 0.856 177.157 176.300 0.002 0.000 1.171 214 D CA 0.437 54.441 54.000 0.007 0.000 0.879 214 D CB 0.652 41.446 40.800 -0.009 0.000 1.143 214 D HN 0.076 nan 8.370 nan 0.000 0.511 215 K N 2.706 123.112 120.400 0.011 0.000 2.323 215 K HA 0.083 4.403 4.320 0.000 0.000 0.197 215 K C 0.720 177.330 176.600 0.017 0.000 1.043 215 K CA 0.127 56.423 56.287 0.014 0.000 0.997 215 K CB 0.203 32.715 32.500 0.021 0.000 0.807 215 K HN 0.275 nan 8.250 nan 0.000 0.497 216 V N 0.224 120.150 119.914 0.019 0.000 4.175 216 V HA 0.402 4.522 4.120 0.000 0.000 0.272 216 V C 1.161 177.252 176.094 -0.004 0.000 1.171 216 V CA -0.056 62.254 62.300 0.015 0.000 0.803 216 V CB 0.414 32.253 31.823 0.028 0.000 1.223 216 V HN 0.268 nan 8.190 nan 0.000 0.413 217 A N -0.789 122.024 122.820 -0.011 0.000 2.945 217 A HA -0.214 4.106 4.320 0.000 0.000 0.263 217 A C 1.747 179.315 177.584 -0.027 0.000 1.293 217 A CA 1.615 53.639 52.037 -0.022 0.000 0.944 217 A CB -2.172 16.812 19.000 -0.027 0.000 1.093 217 A HN 1.676 nan 8.150 nan 0.000 0.786 218 G N -0.008 108.779 108.800 -0.021 0.000 2.446 218 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 218 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 218 G C -0.198 174.685 174.900 -0.029 0.000 1.168 218 G CA 1.491 46.577 45.100 -0.025 0.000 0.771 218 G HN 0.607 nan 8.290 nan 0.000 0.551 219 P HA 0.101 nan 4.420 nan 0.000 0.234 219 P C 0.767 178.050 177.300 -0.029 0.000 1.167 219 P CA 0.247 63.331 63.100 -0.026 0.000 0.763 219 P CB 0.222 31.909 31.700 -0.021 0.000 0.835 220 L N -1.550 119.654 121.223 -0.032 0.000 2.657 220 L HA 0.136 4.476 4.340 0.000 0.000 0.152 220 L C 1.998 178.843 176.870 -0.042 0.000 1.773 220 L CA 0.013 54.833 54.840 -0.034 0.000 3.024 220 L CB -1.670 40.367 42.059 -0.036 0.000 3.023 220 L HN -0.229 nan 8.230 nan 0.000 0.780 221 L N 0.169 121.367 121.223 -0.043 0.000 2.129 221 L HA -0.165 4.175 4.340 0.000 0.000 0.212 221 L C 2.662 179.490 176.870 -0.071 0.000 1.087 221 L CA 1.588 56.398 54.840 -0.048 0.000 0.757 221 L CB -0.816 41.221 42.059 -0.037 0.000 0.896 221 L HN 0.410 nan 8.230 nan 0.000 0.434 222 R N -1.098 119.362 120.500 -0.066 0.000 2.120 222 R HA -0.119 4.221 4.340 0.000 0.000 0.234 222 R C 2.247 178.499 176.300 -0.079 0.000 1.123 222 R CA 1.376 57.431 56.100 -0.075 0.000 0.975 222 R CB -0.425 29.838 30.300 -0.062 0.000 0.866 222 R HN 0.548 nan 8.270 nan 0.000 0.446 223 S N -0.412 115.247 115.700 -0.068 0.000 2.555 223 S HA 0.062 4.532 4.470 0.000 0.000 0.230 223 S C 1.525 176.075 174.600 -0.084 0.000 0.978 223 S CA 0.659 58.820 58.200 -0.065 0.000 0.934 223 S CB 0.506 63.677 63.200 -0.049 0.000 0.766 223 S HN 0.305 nan 8.310 nan 0.000 0.533 224 A N 0.084 122.839 122.820 -0.108 0.000 2.470 224 A HA 0.600 4.920 4.320 0.000 0.000 0.251 224 A C 0.201 177.647 177.584 -0.231 0.000 1.245 224 A CA -0.431 51.520 52.037 -0.143 0.000 0.932 224 A CB -0.012 18.914 19.000 -0.123 0.000 1.037 224 A HN 0.476 nan 8.150 nan 0.000 0.522 225 L N 1.819 122.909 121.223 -0.223 0.000 2.275 225 L HA 0.519 4.859 4.340 0.000 0.000 0.288 225 L C -2.378 174.343 176.870 -0.248 0.000 1.046 225 L CA -1.774 52.875 54.840 -0.318 0.000 0.805 225 L CB 1.115 43.047 42.059 -0.210 0.000 1.193 225 L HN 0.032 nan 8.230 nan 0.000 0.426 226 P HA 0.322 nan 4.420 nan 0.000 0.274 226 P C -1.170 176.159 177.300 0.047 0.000 1.246 226 P CA -0.611 62.420 63.100 -0.115 0.000 0.795 226 P CB 0.594 32.248 31.700 -0.077 0.000 1.006 227 A N 0.684 123.543 122.820 0.066 0.000 2.462 227 A HA 0.456 4.776 4.320 0.000 0.000 0.243 227 A C 1.389 179.063 177.584 0.151 0.000 1.076 227 A CA 0.727 52.815 52.037 0.085 0.000 0.773 227 A CB -1.245 17.782 19.000 0.045 0.000 1.010 227 A HN 0.896 nan 8.150 nan 0.000 0.493 228 G N 0.377 109.250 108.800 0.122 0.000 2.232 228 G HA2 -0.223 3.737 3.960 0.000 0.000 0.226 228 G HA3 -0.223 3.737 3.960 0.000 0.000 0.226 228 G C -0.058 174.873 174.900 0.051 0.000 0.996 228 G CA 0.127 45.269 45.100 0.070 0.000 0.626 228 G HN 0.744 nan 8.290 nan 0.000 0.509 229 W N 0.715 121.978 121.300 -0.062 0.000 2.261 229 W HA 0.693 5.353 4.660 0.000 0.000 0.323 229 W C 0.467 176.985 176.519 -0.002 0.000 1.243 229 W CA -0.859 56.441 57.345 -0.075 0.000 1.210 229 W CB 0.382 29.755 29.460 -0.146 0.000 1.149 229 W HN 0.134 nan 8.180 nan 0.000 0.562 230 F N 5.445 125.445 119.950 0.084 0.000 2.396 230 F HA 0.578 5.105 4.527 0.000 0.000 0.343 230 F C -0.486 175.379 175.800 0.110 0.000 1.104 230 F CA -0.895 57.144 58.000 0.065 0.000 1.161 230 F CB 0.270 39.275 39.000 0.009 0.000 1.146 230 F HN 0.172 nan 8.300 nan 0.000 0.522 231 I N 5.451 125.527 120.570 -0.823 0.000 2.610 231 I HA 0.601 4.771 4.170 0.000 0.000 0.289 231 I C -1.666 173.999 176.117 -0.753 0.000 1.163 231 I CA -0.547 60.392 61.300 -0.601 0.000 1.044 231 I CB 1.458 39.334 38.000 -0.207 0.000 1.251 231 I HN 0.783 nan 8.210 nan 0.000 0.424 232 A N 5.772 128.298 122.820 -0.490 0.000 2.318 232 A HA 0.823 5.143 4.320 0.000 0.000 0.317 232 A C -1.403 176.151 177.584 -0.051 0.000 1.159 232 A CA -0.334 51.587 52.037 -0.193 0.000 0.799 232 A CB 0.903 19.922 19.000 0.032 0.000 1.194 232 A HN 0.725 nan 8.150 nan 0.000 0.479 233 D N 0.824 121.201 120.400 -0.038 0.000 2.639 233 D HA 0.635 5.276 4.640 0.000 0.000 0.271 233 D C -1.114 175.178 176.300 -0.013 0.000 1.254 233 D CA -0.620 53.366 54.000 -0.022 0.000 0.810 233 D CB 1.217 41.990 40.800 -0.043 0.000 1.351 233 D HN 0.325 nan 8.370 nan 0.000 0.427 234 K N -0.011 120.378 120.400 -0.019 0.000 2.553 234 K HA 0.571 4.891 4.320 0.000 0.000 0.250 234 K C -1.197 175.388 176.600 -0.026 0.000 0.953 234 K CA -0.364 55.911 56.287 -0.019 0.000 0.800 234 K CB 1.712 34.203 32.500 -0.016 0.000 1.243 234 K HN 0.595 nan 8.250 nan 0.000 0.435 235 S N 1.285 116.973 115.700 -0.020 0.000 2.687 235 S HA 0.900 5.370 4.470 0.000 0.000 0.283 235 S C 0.094 174.701 174.600 0.013 0.000 1.170 235 S CA -0.572 57.617 58.200 -0.018 0.000 1.008 235 S CB 1.673 64.861 63.200 -0.021 0.000 1.026 235 S HN 0.734 nan 8.310 nan 0.000 0.541 236 G N -0.736 108.084 108.800 0.032 0.000 2.682 236 G HA2 0.714 4.674 3.960 0.000 0.000 0.300 236 G HA3 0.714 4.674 3.960 0.000 0.000 0.300 236 G C -1.201 173.742 174.900 0.072 0.000 1.391 236 G CA -0.603 44.545 45.100 0.080 0.000 0.990 236 G HN 1.101 nan 8.290 nan 0.000 0.501 237 A N 0.239 123.095 122.820 0.061 0.000 2.413 237 A HA 1.048 5.368 4.320 0.000 0.000 0.307 237 A C 0.182 177.802 177.584 0.059 0.000 1.087 237 A CA -0.124 51.940 52.037 0.045 0.000 0.750 237 A CB 2.085 21.083 19.000 -0.003 0.000 1.296 237 A HN 1.974 nan 8.150 nan 0.000 0.423 238 G N -0.316 108.518 108.800 0.057 0.000 2.687 238 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 238 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 238 G C -1.118 173.809 174.900 0.044 0.000 1.420 238 G CA -0.533 44.601 45.100 0.057 0.000 0.796 238 G HN 0.747 nan 8.290 nan 0.000 0.485 239 E N -0.374 119.850 120.200 0.040 0.000 2.409 239 E HA 0.442 4.792 4.350 0.000 0.000 0.257 239 E C 0.492 177.114 176.600 0.037 0.000 1.150 239 E CA 0.084 56.504 56.400 0.032 0.000 0.942 239 E CB 0.232 29.949 29.700 0.028 0.000 0.979 239 E HN 0.484 nan 8.360 nan 0.000 0.447 240 R N 1.155 121.674 120.500 0.031 0.000 3.264 240 R HA -0.227 4.113 4.340 0.000 0.000 0.251 240 R C 0.726 177.053 176.300 0.047 0.000 0.971 240 R CA 0.436 56.557 56.100 0.034 0.000 0.658 240 R CB -2.385 27.933 30.300 0.031 0.000 1.095 240 R HN 0.921 nan 8.270 nan 0.000 0.443 241 G N -0.569 108.258 108.800 0.044 0.000 2.212 241 G HA2 -0.398 3.563 3.960 0.000 0.000 0.267 241 G HA3 -0.398 3.563 3.960 0.000 0.000 0.267 241 G C 0.150 175.094 174.900 0.073 0.000 1.002 241 G CA 0.531 45.662 45.100 0.052 0.000 0.729 241 G HN 0.480 nan 8.290 nan 0.000 0.517 242 S N -0.544 115.204 115.700 0.080 0.000 2.549 242 S HA 0.635 5.105 4.470 0.000 0.000 0.283 242 S C 0.455 175.117 174.600 0.103 0.000 1.320 242 S CA 0.210 58.477 58.200 0.112 0.000 1.058 242 S CB 1.660 64.925 63.200 0.109 0.000 0.882 242 S HN 0.774 nan 8.310 nan 0.000 0.498 243 R N 0.534 121.111 120.500 0.128 0.000 2.663 243 R HA 0.673 5.013 4.340 0.000 0.000 0.267 243 R C -0.564 175.803 176.300 0.112 0.000 1.038 243 R CA -0.000 56.157 56.100 0.095 0.000 0.886 243 R CB 1.457 31.789 30.300 0.054 0.000 1.249 243 R HN 0.862 nan 8.270 nan 0.000 0.463 244 G N 1.694 110.524 108.800 0.050 0.000 2.495 244 G HA2 0.593 4.553 3.960 0.000 0.000 0.294 244 G HA3 0.593 4.553 3.960 0.000 0.000 0.294 244 G C -1.864 172.939 174.900 -0.161 0.000 1.397 244 G CA -0.314 44.728 45.100 -0.097 0.000 0.790 244 G HN 0.676 nan 8.290 nan 0.000 0.486 245 I N -0.135 120.237 120.570 -0.330 0.000 2.785 245 I HA 0.616 4.786 4.170 0.000 0.000 0.293 245 I C -1.343 174.605 176.117 -0.283 0.000 1.446 245 I CA -1.277 59.892 61.300 -0.218 0.000 1.028 245 I CB 2.133 40.054 38.000 -0.131 0.000 1.349 245 I HN 0.782 nan 8.210 nan 0.000 0.438 246 I N 4.245 124.717 120.570 -0.163 0.000 2.740 246 I HA 1.022 5.192 4.170 0.000 0.000 0.303 246 I C -0.877 175.209 176.117 -0.052 0.000 1.044 246 I CA -0.515 60.715 61.300 -0.117 0.000 1.064 246 I CB 2.018 39.982 38.000 -0.060 0.000 1.249 246 I HN 0.674 nan 8.210 nan 0.000 0.433 247 A N 3.463 126.268 122.820 -0.025 0.000 2.577 247 A HA 0.826 5.146 4.320 0.000 0.000 0.297 247 A C -1.271 176.355 177.584 0.070 0.000 1.060 247 A CA -0.392 51.655 52.037 0.016 0.000 0.697 247 A CB 1.359 20.362 19.000 0.004 0.000 1.281 247 A HN 1.328 nan 8.150 nan 0.000 0.402 248 A N 1.911 124.803 122.820 0.119 0.000 2.271 248 A HA 0.793 5.113 4.320 0.000 0.000 0.317 248 A C -0.256 177.497 177.584 0.281 0.000 1.245 248 A CA -0.275 51.890 52.037 0.212 0.000 0.857 248 A CB 0.099 19.253 19.000 0.256 0.000 1.175 248 A HN 2.110 nan 8.150 nan 0.000 0.512 249 L N 0.456 121.886 121.223 0.344 0.000 2.409 249 L HA 1.090 5.430 4.340 0.000 0.000 0.255 249 L C -0.272 176.881 176.870 0.472 0.000 1.027 249 L CA -0.695 54.379 54.840 0.390 0.000 0.834 249 L CB 2.146 44.376 42.059 0.285 0.000 1.426 249 L HN 1.074 nan 8.230 nan 0.000 0.411 250 G N 0.250 109.263 108.800 0.356 0.000 2.519 250 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 250 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 250 G C -3.457 171.096 174.900 -0.578 0.000 1.507 250 G CA -0.792 44.292 45.100 -0.026 0.000 0.806 250 G HN 0.479 nan 8.290 nan 0.000 0.523 251 P HA 0.376 nan 4.420 nan 0.000 0.276 251 P C -0.718 176.120 177.300 -0.770 0.000 1.252 251 P CA -0.008 62.011 63.100 -1.802 0.000 0.802 251 P CB 0.626 31.292 31.700 -1.723 0.000 1.035 252 D N -0.063 119.979 120.400 -0.597 0.000 2.907 252 D HA -0.158 4.482 4.640 0.000 0.000 0.226 252 D C 1.006 177.198 176.300 -0.181 0.000 1.141 252 D CA 1.659 55.479 54.000 -0.300 0.000 0.779 252 D CB -2.044 38.604 40.800 -0.253 0.000 1.095 252 D HN 0.844 nan 8.370 nan 0.000 0.430 253 G N -0.490 108.239 108.800 -0.119 0.000 2.175 253 G HA2 -0.384 3.576 3.960 0.000 0.000 0.265 253 G HA3 -0.384 3.576 3.960 0.000 0.000 0.265 253 G C 0.240 175.120 174.900 -0.033 0.000 0.979 253 G CA 1.157 46.265 45.100 0.013 0.000 0.663 253 G HN 0.524 nan 8.290 nan 0.000 0.533 254 K N 0.764 121.093 120.400 -0.118 0.000 2.316 254 K HA 0.528 4.848 4.320 0.000 0.000 0.251 254 K C -2.681 173.842 176.600 -0.128 0.000 0.934 254 K CA -2.138 53.997 56.287 -0.254 0.000 0.802 254 K CB 3.066 35.444 32.500 -0.204 0.000 1.171 254 K HN -0.002 nan 8.250 nan 0.000 0.426 255 P HA 0.087 nan 4.420 nan 0.000 0.282 255 P C -0.321 177.039 177.300 0.100 0.000 1.249 255 P CA -0.303 62.883 63.100 0.143 0.000 0.806 255 P CB 1.332 33.152 31.700 0.201 0.000 0.984 256 S N 1.139 116.978 115.700 0.232 0.000 2.661 256 S HA 0.276 4.746 4.470 0.000 0.000 0.275 256 S C 0.530 175.263 174.600 0.221 0.000 1.075 256 S CA -0.430 57.896 58.200 0.209 0.000 1.251 256 S CB 0.369 63.716 63.200 0.245 0.000 1.167 256 S HN 0.368 nan 8.310 nan 0.000 0.648 257 R N 0.141 120.822 120.500 0.301 0.000 2.771 257 R HA 0.661 5.002 4.340 0.000 0.000 0.274 257 R C -1.674 174.727 176.300 0.168 0.000 0.987 257 R CA -0.626 55.583 56.100 0.182 0.000 0.908 257 R CB 1.887 32.253 30.300 0.111 0.000 1.213 257 R HN 0.177 nan 8.270 nan 0.000 0.468 258 I N 1.925 122.540 120.570 0.075 0.000 2.377 258 I HA 0.332 4.502 4.170 0.000 0.000 0.293 258 I C -0.596 175.507 176.117 -0.022 0.000 0.987 258 I CA -0.804 60.523 61.300 0.046 0.000 1.185 258 I CB 1.970 39.985 38.000 0.025 0.000 1.341 258 I HN 0.161 nan 8.210 nan 0.000 0.455 259 V N 7.145 127.037 119.914 -0.035 0.000 2.495 259 V HA 0.486 4.606 4.120 0.000 0.000 0.298 259 V C -0.340 175.642 176.094 -0.188 0.000 1.031 259 V CA -0.667 61.544 62.300 -0.148 0.000 0.871 259 V CB 2.024 33.805 31.823 -0.070 0.000 0.988 259 V HN 0.367 nan 8.190 nan 0.000 0.432 260 V N 6.234 125.971 119.914 -0.295 0.000 2.588 260 V HA 0.600 4.720 4.120 0.000 0.000 0.304 260 V C -0.510 175.363 176.094 -0.368 0.000 1.042 260 V CA -0.393 61.728 62.300 -0.299 0.000 0.877 260 V CB 1.945 33.657 31.823 -0.185 0.000 0.996 260 V HN 0.716 nan 8.190 nan 0.000 0.425 261 I N 4.909 125.206 120.570 -0.455 0.000 2.534 261 I HA 0.562 4.732 4.170 0.000 0.000 0.288 261 I C -1.585 174.188 176.117 -0.574 0.000 1.077 261 I CA -0.567 60.533 61.300 -0.334 0.000 1.051 261 I CB 2.210 40.139 38.000 -0.118 0.000 1.234 261 I HN 0.476 nan 8.210 nan 0.000 0.425 262 Y N 2.905 123.042 120.300 -0.272 0.000 2.457 262 Y HA 0.608 5.158 4.550 0.000 0.000 0.343 262 Y C 0.075 175.755 175.900 -0.366 0.000 0.994 262 Y CA -0.791 57.087 58.100 -0.370 0.000 1.031 262 Y CB 2.521 40.580 38.460 -0.669 0.000 1.246 262 Y HN 0.421 nan 8.280 nan 0.000 0.449 263 T N 1.192 115.808 114.554 0.102 0.000 2.909 263 T HA 0.683 5.033 4.350 0.000 0.000 0.299 263 T C -1.399 173.471 174.700 0.283 0.000 1.073 263 T CA -0.362 61.860 62.100 0.204 0.000 0.999 263 T CB 1.566 70.519 68.868 0.141 0.000 1.098 263 T HN 0.684 nan 8.240 nan 0.000 0.477 264 T N 1.439 116.191 114.554 0.330 0.000 2.956 264 T HA 0.624 4.974 4.350 0.000 0.000 0.312 264 T C 0.685 175.469 174.700 0.141 0.000 1.151 264 T CA 0.891 63.117 62.100 0.211 0.000 1.024 264 T CB 0.838 69.825 68.868 0.199 0.000 1.140 264 T HN 1.515 nan 8.240 nan 0.000 0.473 265 G N 2.360 111.215 108.800 0.092 0.000 2.428 265 G HA2 -0.145 3.815 3.960 0.000 0.000 0.199 265 G HA3 -0.145 3.815 3.960 0.000 0.000 0.199 265 G C 0.492 175.426 174.900 0.057 0.000 1.005 265 G CA 0.332 45.470 45.100 0.064 0.000 0.671 265 G HN 1.122 nan 8.290 nan 0.000 0.485 266 S N 0.113 115.853 115.700 0.066 0.000 2.569 266 S HA 0.379 4.849 4.470 0.000 0.000 0.274 266 S C 1.208 175.832 174.600 0.039 0.000 1.353 266 S CA 1.041 59.273 58.200 0.053 0.000 1.023 266 S CB 0.859 64.092 63.200 0.055 0.000 0.876 266 S HN 0.437 nan 8.310 nan 0.000 0.540 267 Q N 1.251 121.070 119.800 0.031 0.000 2.219 267 Q HA 0.319 4.660 4.340 0.000 0.000 0.209 267 Q C 0.364 176.377 176.000 0.021 0.000 0.854 267 Q CA -0.305 55.513 55.803 0.024 0.000 0.960 267 Q CB 0.631 29.381 28.738 0.020 0.000 1.116 267 Q HN 0.722 nan 8.270 nan 0.000 0.500 268 A N 1.032 123.866 122.820 0.023 0.000 2.366 268 A HA 0.273 4.593 4.320 0.000 0.000 0.249 268 A C 0.448 178.041 177.584 0.015 0.000 1.084 268 A CA -0.123 51.925 52.037 0.018 0.000 0.794 268 A CB 0.334 19.346 19.000 0.020 0.000 1.034 268 A HN 0.106 nan 8.150 nan 0.000 0.491 269 T N 1.656 116.216 114.554 0.010 0.000 2.855 269 T HA 0.064 4.414 4.350 0.000 0.000 0.322 269 T C 1.516 176.219 174.700 0.006 0.000 1.088 269 T CA 0.679 62.782 62.100 0.006 0.000 1.104 269 T CB 0.197 69.067 68.868 0.003 0.000 0.996 269 T HN 0.650 nan 8.240 nan 0.000 0.549 270 M N 1.514 121.115 119.600 0.001 0.000 2.108 270 M HA -0.113 4.367 4.480 0.000 0.000 0.261 270 M C 1.605 177.903 176.300 -0.004 0.000 1.066 270 M CA 1.768 57.067 55.300 -0.002 0.000 1.107 270 M CB -0.661 31.932 32.600 -0.010 0.000 1.356 270 M HN 0.530 nan 8.290 nan 0.000 0.406 271 D N 0.027 120.424 120.400 -0.005 0.000 2.149 271 D HA -0.171 4.469 4.640 0.000 0.000 0.198 271 D C 1.950 178.248 176.300 -0.004 0.000 0.990 271 D CA 1.564 55.561 54.000 -0.006 0.000 0.839 271 D CB -0.232 40.564 40.800 -0.006 0.000 0.948 271 D HN 0.582 nan 8.370 nan 0.000 0.460 272 E N 0.120 120.320 120.200 -0.000 0.000 2.072 272 E HA -0.076 4.274 4.350 0.000 0.000 0.191 272 E C 2.236 178.838 176.600 0.004 0.000 0.985 272 E CA 0.514 56.915 56.400 0.002 0.000 0.801 272 E CB 0.049 29.752 29.700 0.005 0.000 0.750 272 E HN 0.220 nan 8.360 nan 0.000 0.452 273 R N 0.729 121.234 120.500 0.008 0.000 2.092 273 R HA -0.059 4.281 4.340 0.000 0.000 0.231 273 R C 2.076 178.379 176.300 0.005 0.000 1.119 273 R CA 0.955 57.063 56.100 0.013 0.000 0.970 273 R CB -0.148 30.164 30.300 0.021 0.000 0.864 273 R HN 0.100 nan 8.270 nan 0.000 0.440 274 N N 0.879 119.578 118.700 -0.002 0.000 2.025 274 N HA -0.197 4.543 4.740 0.000 0.000 0.194 274 N C 1.657 177.160 175.510 -0.012 0.000 1.044 274 N CA 1.221 54.265 53.050 -0.009 0.000 0.851 274 N CB -0.328 38.152 38.487 -0.013 0.000 1.036 274 N HN 0.164 nan 8.380 nan 0.000 0.422 275 R N 0.643 121.136 120.500 -0.011 0.000 2.103 275 R HA -0.121 4.219 4.340 0.000 0.000 0.242 275 R C 1.714 178.006 176.300 -0.013 0.000 1.142 275 R CA 1.303 57.395 56.100 -0.013 0.000 0.960 275 R CB 0.050 30.344 30.300 -0.011 0.000 0.858 275 R HN 0.273 nan 8.270 nan 0.000 0.439 276 Q N 0.156 119.951 119.800 -0.008 0.000 2.167 276 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 276 Q C 2.080 178.075 176.000 -0.009 0.000 0.970 276 Q CA 0.801 56.599 55.803 -0.008 0.000 0.855 276 Q CB -0.136 28.602 28.738 0.000 0.000 0.911 276 Q HN 0.373 nan 8.270 nan 0.000 0.438 277 I N 0.609 121.175 120.570 -0.006 0.000 2.163 277 I HA -0.194 3.976 4.170 0.000 0.000 0.240 277 I C 2.109 178.220 176.117 -0.010 0.000 1.081 277 I CA 1.252 62.549 61.300 -0.005 0.000 1.353 277 I CB -1.129 36.863 38.000 -0.013 0.000 1.054 277 I HN 0.056 nan 8.210 nan 0.000 0.407 278 A N 0.175 122.983 122.820 -0.020 0.000 1.917 278 A HA -0.248 4.072 4.320 0.000 0.000 0.219 278 A C 2.167 179.733 177.584 -0.030 0.000 1.182 278 A CA 1.863 53.883 52.037 -0.030 0.000 0.633 278 A CB -0.694 18.286 19.000 -0.034 0.000 0.819 278 A HN 0.545 nan 8.150 nan 0.000 0.448 279 E N -0.565 119.620 120.200 -0.025 0.000 2.204 279 E HA -0.079 4.271 4.350 0.000 0.000 0.194 279 E C 1.823 178.409 176.600 -0.023 0.000 0.989 279 E CA 0.844 57.228 56.400 -0.027 0.000 0.824 279 E CB -0.211 29.474 29.700 -0.026 0.000 0.756 279 E HN 0.722 nan 8.360 nan 0.000 0.477 280 I N 0.653 121.212 120.570 -0.018 0.000 2.252 280 I HA -0.154 4.016 4.170 0.000 0.000 0.245 280 I C 2.526 178.660 176.117 0.029 0.000 1.102 280 I CA 1.039 62.331 61.300 -0.013 0.000 1.385 280 I CB -0.538 37.464 38.000 0.002 0.000 1.064 280 I HN 0.152 nan 8.210 nan 0.000 0.414 281 G N 0.794 109.609 108.800 0.025 0.000 2.421 281 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 281 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 281 G C 1.902 176.790 174.900 -0.019 0.000 1.171 281 G CA 0.856 45.968 45.100 0.019 0.000 0.775 281 G HN 0.475 nan 8.290 nan 0.000 0.543 282 A N 0.640 123.432 122.820 -0.046 0.000 1.948 282 A HA -0.085 4.235 4.320 0.000 0.000 0.220 282 A C 2.707 180.271 177.584 -0.034 0.000 1.177 282 A CA 2.515 54.511 52.037 -0.068 0.000 0.636 282 A CB -0.665 18.298 19.000 -0.061 0.000 0.815 282 A HN 0.340 nan 8.150 nan 0.000 0.449 283 S N -0.853 114.859 115.700 0.020 0.000 2.357 283 S HA -0.097 4.373 4.470 0.000 0.000 0.221 283 S C 1.874 176.566 174.600 0.154 0.000 1.031 283 S CA 1.216 59.480 58.200 0.108 0.000 0.982 283 S CB -0.458 62.794 63.200 0.086 0.000 0.853 283 S HN 0.570 nan 8.310 nan 0.000 0.458 284 L N 1.915 123.216 121.223 0.131 0.000 2.051 284 L HA -0.116 4.224 4.340 0.000 0.000 0.214 284 L C 1.842 178.888 176.870 0.293 0.000 1.076 284 L CA 1.762 56.726 54.840 0.206 0.000 0.758 284 L CB -0.490 41.712 42.059 0.238 0.000 0.890 284 L HN 0.315 nan 8.230 nan 0.000 0.433 285 I N -0.759 119.896 120.570 0.141 0.000 2.235 285 I HA -0.247 3.923 4.170 0.000 0.000 0.241 285 I C 2.544 178.687 176.117 0.043 0.000 1.085 285 I CA 1.344 62.650 61.300 0.010 0.000 1.378 285 I CB -0.444 37.311 38.000 -0.409 0.000 1.076 285 I HN 0.278 nan 8.210 nan 0.000 0.415 286 K N 0.378 120.728 120.400 -0.083 0.000 2.160 286 K HA -0.218 4.102 4.320 0.000 0.000 0.206 286 K C 1.169 177.559 176.600 -0.350 0.000 1.047 286 K CA 1.533 57.682 56.287 -0.230 0.000 0.930 286 K CB -0.049 32.247 32.500 -0.340 0.000 0.720 286 K HN 0.459 nan 8.250 nan 0.000 0.450 287 H N -1.165 117.888 119.070 -0.029 0.000 2.469 287 H HA 0.002 4.558 4.556 0.000 0.000 0.286 287 H C 0.178 175.508 175.328 0.002 0.000 1.106 287 H CA -0.497 55.434 56.048 -0.196 0.000 1.055 287 H CB -0.199 29.177 29.762 -0.644 0.000 1.618 287 H HN 0.292 nan 8.280 nan 0.000 0.559 288 W N 0.000 121.347 121.300 0.078 0.000 2.388 288 W HA 0.000 4.660 4.660 0.000 0.000 0.303 288 W CA 0.000 57.446 57.345 0.169 0.000 1.226 288 W CB 0.000 29.649 29.460 0.315 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535