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_E 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 0.000 175.255 175.328 -0.121 0.000 0.993 26 H CA 0.000 56.009 56.048 -0.066 0.000 1.023 26 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 27 P HA -0.185 nan 4.420 nan 0.000 0.218 27 P C 1.129 178.323 177.300 -0.176 0.000 1.152 27 P CA 1.380 64.298 63.100 -0.304 0.000 0.857 27 P CB 0.440 31.901 31.700 -0.398 0.000 0.787 28 E N -1.501 118.666 120.200 -0.055 0.000 2.216 28 E HA -0.047 4.303 4.350 0.000 0.000 0.192 28 E C 1.895 178.417 176.600 -0.130 0.000 0.988 28 E CA 1.081 57.399 56.400 -0.137 0.000 0.834 28 E CB -0.961 28.481 29.700 -0.429 0.000 0.772 28 E HN 0.295 nan 8.360 nan 0.000 0.479 29 T N 1.934 116.440 114.554 -0.080 0.000 2.777 29 T HA -0.116 4.234 4.350 0.000 0.000 0.266 29 T C 1.897 176.437 174.700 -0.267 0.000 1.040 29 T CA 0.606 62.633 62.100 -0.122 0.000 1.141 29 T CB -0.235 68.598 68.868 -0.058 0.000 0.868 29 T HN 0.024 nan 8.240 nan 0.000 0.444 30 L N 1.495 122.563 121.223 -0.257 0.000 2.042 30 L HA -0.063 4.277 4.340 0.000 0.000 0.210 30 L C 2.466 179.141 176.870 -0.325 0.000 1.076 30 L CA 1.435 56.083 54.840 -0.321 0.000 0.749 30 L CB -0.836 41.098 42.059 -0.208 0.000 0.893 30 L HN 0.080 nan 8.230 nan 0.000 0.432 31 V N -0.280 119.498 119.914 -0.227 0.000 2.332 31 V HA -0.317 3.803 4.120 0.000 0.000 0.248 31 V C 2.650 178.630 176.094 -0.191 0.000 1.055 31 V CA 2.040 64.226 62.300 -0.190 0.000 1.038 31 V CB -0.691 31.055 31.823 -0.128 0.000 0.651 31 V HN 0.476 nan 8.190 nan 0.000 0.450 32 K N 0.325 120.619 120.400 -0.176 0.000 2.097 32 K HA -0.107 4.214 4.320 0.000 0.000 0.206 32 K C 1.854 178.341 176.600 -0.189 0.000 1.049 32 K CA 1.599 57.798 56.287 -0.147 0.000 0.933 32 K CB -0.762 31.673 32.500 -0.108 0.000 0.717 32 K HN 0.265 nan 8.250 nan 0.000 0.442 33 V N 1.224 120.962 119.914 -0.293 0.000 2.255 33 V HA -0.293 3.827 4.120 0.000 0.000 0.247 33 V C 2.194 178.094 176.094 -0.322 0.000 1.051 33 V CA 2.238 64.341 62.300 -0.329 0.000 1.018 33 V CB -0.418 31.101 31.823 -0.506 0.000 0.641 33 V HN 0.376 nan 8.190 nan 0.000 0.445 34 K N -0.272 119.859 120.400 -0.449 0.000 2.074 34 K HA -0.271 4.049 4.320 0.000 0.000 0.209 34 K C 1.957 178.459 176.600 -0.162 0.000 1.048 34 K CA 2.030 58.098 56.287 -0.366 0.000 0.926 34 K CB -0.369 31.915 32.500 -0.359 0.000 0.713 34 K HN 0.509 nan 8.250 nan 0.000 0.444 35 D N 0.201 120.518 120.400 -0.138 0.000 2.178 35 D HA -0.122 4.518 4.640 0.000 0.000 0.201 35 D C 1.631 177.901 176.300 -0.050 0.000 0.980 35 D CA 1.194 55.148 54.000 -0.077 0.000 0.842 35 D CB 0.071 40.830 40.800 -0.069 0.000 0.948 35 D HN 0.232 nan 8.370 nan 0.000 0.472 36 A N 0.271 123.055 122.820 -0.060 0.000 1.929 36 A HA -0.129 4.191 4.320 0.000 0.000 0.216 36 A C 2.088 179.680 177.584 0.013 0.000 1.176 36 A CA 1.200 53.224 52.037 -0.022 0.000 0.628 36 A CB -0.474 18.511 19.000 -0.025 0.000 0.816 36 A HN 0.272 nan 8.150 nan 0.000 0.444 37 E N 0.150 120.365 120.200 0.024 0.000 2.058 37 E HA -0.213 4.137 4.350 0.000 0.000 0.194 37 E C 1.439 178.069 176.600 0.050 0.000 0.997 37 E CA 1.380 57.824 56.400 0.074 0.000 0.801 37 E CB -0.264 29.509 29.700 0.122 0.000 0.746 37 E HN 0.560 nan 8.360 nan 0.000 0.450 38 D N 0.679 121.094 120.400 0.024 0.000 2.097 38 D HA -0.160 4.480 4.640 0.000 0.000 0.195 38 D C 2.029 178.340 176.300 0.018 0.000 0.989 38 D CA 0.957 54.968 54.000 0.019 0.000 0.827 38 D CB -0.291 40.511 40.800 0.003 0.000 0.966 38 D HN 0.130 nan 8.370 nan 0.000 0.456 39 Q N -0.165 119.642 119.800 0.011 0.000 2.224 39 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 39 Q C 2.348 178.360 176.000 0.020 0.000 0.970 39 Q CA 0.579 56.388 55.803 0.011 0.000 0.865 39 Q CB 0.037 28.777 28.738 0.003 0.000 0.922 39 Q HN 0.399 nan 8.270 nan 0.000 0.445 40 L N -1.232 120.009 121.223 0.030 0.000 2.556 40 L HA 0.234 4.574 4.340 0.000 0.000 0.226 40 L C 0.921 177.817 176.870 0.044 0.000 1.089 40 L CA 0.291 55.154 54.840 0.039 0.000 0.864 40 L CB 0.004 42.093 42.059 0.051 0.000 1.067 40 L HN 0.238 nan 8.230 nan 0.000 0.477 41 G N 1.372 110.199 108.800 0.046 0.000 2.314 41 G HA2 -0.073 3.888 3.960 0.000 0.000 0.292 41 G HA3 -0.073 3.888 3.960 0.000 0.000 0.292 41 G C 0.001 174.937 174.900 0.061 0.000 1.059 41 G CA 0.355 45.483 45.100 0.047 0.000 0.982 41 G HN 0.606 nan 8.290 nan 0.000 0.505 42 A N -0.578 122.292 122.820 0.083 0.000 2.612 42 A HA 0.845 5.165 4.320 0.000 0.000 0.293 42 A C 0.147 177.825 177.584 0.156 0.000 1.075 42 A CA -0.631 51.470 52.037 0.107 0.000 0.680 42 A CB 0.980 20.046 19.000 0.109 0.000 1.279 42 A HN 0.605 nan 8.150 nan 0.000 0.411 43 R N -0.217 120.395 120.500 0.187 0.000 2.734 43 R HA 0.425 4.765 4.340 0.000 0.000 0.266 43 R C -0.888 175.644 176.300 0.387 0.000 1.044 43 R CA 0.145 56.413 56.100 0.280 0.000 1.128 43 R CB 0.538 30.987 30.300 0.249 0.000 1.010 43 R HN 0.407 nan 8.270 nan 0.000 0.461 44 V N 1.336 121.497 119.914 0.412 0.000 2.577 44 V HA 0.426 4.546 4.120 0.000 0.000 0.303 44 V C 0.227 176.494 176.094 0.289 0.000 1.042 44 V CA -0.817 61.663 62.300 0.299 0.000 0.872 44 V CB 2.083 34.051 31.823 0.242 0.000 0.998 44 V HN 0.956 nan 8.190 nan 0.000 0.423 45 G N 2.683 111.388 108.800 -0.158 0.000 2.371 45 G HA2 0.638 4.598 3.960 0.000 0.000 0.326 45 G HA3 0.638 4.598 3.960 0.000 0.000 0.326 45 G C -1.756 173.191 174.900 0.077 0.000 1.127 45 G CA -0.466 44.553 45.100 -0.135 0.000 0.885 45 G HN 0.712 nan 8.290 nan 0.000 0.477 46 Y N 1.477 121.811 120.300 0.058 0.000 2.390 46 Y HA 0.629 5.179 4.550 0.000 0.000 0.324 46 Y C -1.338 174.604 175.900 0.069 0.000 1.151 46 Y CA -0.988 57.145 58.100 0.055 0.000 1.053 46 Y CB 1.584 40.106 38.460 0.105 0.000 1.277 46 Y HN 0.615 nan 8.280 nan 0.000 0.432 47 I N 4.715 125.030 120.570 -0.426 0.000 2.894 47 I HA 0.479 4.649 4.170 0.000 0.000 0.302 47 I C -1.720 174.109 176.117 -0.481 0.000 1.188 47 I CA -0.657 60.468 61.300 -0.291 0.000 1.014 47 I CB 2.333 40.279 38.000 -0.090 0.000 1.242 47 I HN 0.778 nan 8.210 nan 0.000 0.430 48 E N 6.681 126.741 120.200 -0.233 0.000 2.265 48 E HA 0.482 4.832 4.350 0.000 0.000 0.262 48 E C -1.980 174.573 176.600 -0.079 0.000 0.889 48 E CA -0.534 55.765 56.400 -0.169 0.000 0.789 48 E CB 1.576 31.245 29.700 -0.052 0.000 1.221 48 E HN 0.490 nan 8.360 nan 0.000 0.414 49 L N 3.256 124.440 121.223 -0.066 0.000 2.346 49 L HA 0.408 4.748 4.340 0.000 0.000 0.274 49 L C -0.326 176.528 176.870 -0.026 0.000 1.007 49 L CA -1.023 53.795 54.840 -0.036 0.000 0.818 49 L CB 1.891 43.936 42.059 -0.023 0.000 1.284 49 L HN 0.632 nan 8.230 nan 0.000 0.424 50 D N 1.207 121.593 120.400 -0.023 0.000 2.343 50 D HA 0.079 4.719 4.640 0.000 0.000 0.255 50 D C 0.891 177.195 176.300 0.007 0.000 1.187 50 D CA -0.387 53.606 54.000 -0.012 0.000 0.875 50 D CB 1.148 41.938 40.800 -0.017 0.000 1.136 50 D HN 0.348 nan 8.370 nan 0.000 0.469 51 L N 4.849 126.089 121.223 0.028 0.000 2.079 51 L HA -0.157 4.183 4.340 0.000 0.000 0.210 51 L C 1.372 178.252 176.870 0.017 0.000 1.081 51 L CA 1.765 56.624 54.840 0.033 0.000 0.752 51 L CB -0.561 41.531 42.059 0.055 0.000 0.896 51 L HN 0.505 nan 8.230 nan 0.000 0.433 52 N N -0.905 117.803 118.700 0.013 0.000 2.178 52 N HA -0.086 4.654 4.740 0.000 0.000 0.189 52 N C 1.967 177.478 175.510 0.001 0.000 1.048 52 N CA 1.725 54.777 53.050 0.005 0.000 0.855 52 N CB -0.598 37.891 38.487 0.003 0.000 1.028 52 N HN 0.495 nan 8.380 nan 0.000 0.441 53 S N -0.628 115.072 115.700 -0.000 0.000 2.428 53 S HA 0.081 4.551 4.470 0.000 0.000 0.230 53 S C 1.610 176.207 174.600 -0.004 0.000 1.014 53 S CA 1.220 59.418 58.200 -0.003 0.000 0.957 53 S CB -0.327 62.871 63.200 -0.004 0.000 0.784 53 S HN 0.533 nan 8.310 nan 0.000 0.499 54 G N 1.425 110.222 108.800 -0.004 0.000 2.184 54 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 54 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 54 G C 0.033 174.928 174.900 -0.008 0.000 0.975 54 G CA 0.454 45.551 45.100 -0.005 0.000 0.642 54 G HN 0.815 nan 8.290 nan 0.000 0.536 55 K N 0.608 121.003 120.400 -0.008 0.000 2.436 55 K HA 0.380 4.700 4.320 0.000 0.000 0.275 55 K C 0.677 177.271 176.600 -0.011 0.000 0.999 55 K CA -0.450 55.831 56.287 -0.009 0.000 0.980 55 K CB 0.084 32.578 32.500 -0.009 0.000 0.919 55 K HN 0.282 nan 8.250 nan 0.000 0.484 56 I N 6.350 126.916 120.570 -0.006 0.000 2.396 56 I HA -0.026 4.144 4.170 0.000 0.000 0.289 56 I C 0.978 177.095 176.117 0.000 0.000 1.056 56 I CA -0.138 61.161 61.300 -0.002 0.000 1.365 56 I CB 0.696 38.702 38.000 0.010 0.000 1.407 56 I HN 0.633 nan 8.210 nan 0.000 0.509 57 L N 4.345 125.566 121.223 -0.004 0.000 2.463 57 L HA 0.284 4.624 4.340 0.000 0.000 0.219 57 L C 0.358 177.247 176.870 0.032 0.000 1.088 57 L CA 0.475 55.312 54.840 -0.006 0.000 0.849 57 L CB 0.053 42.085 42.059 -0.045 0.000 1.012 57 L HN 0.578 nan 8.230 nan 0.000 0.468 58 E N -0.160 120.086 120.200 0.076 0.000 2.378 58 E HA 0.437 4.787 4.350 0.000 0.000 0.283 58 E C -1.371 175.364 176.600 0.226 0.000 0.979 58 E CA -0.408 56.088 56.400 0.159 0.000 0.795 58 E CB 1.862 31.710 29.700 0.248 0.000 1.221 58 E HN 0.031 nan 8.360 nan 0.000 0.428 59 S N 1.881 117.735 115.700 0.256 0.000 2.547 59 S HA 0.820 5.290 4.470 0.000 0.000 0.270 59 S C -1.634 173.191 174.600 0.375 0.000 1.150 59 S CA -0.869 57.510 58.200 0.299 0.000 0.850 59 S CB 1.044 64.340 63.200 0.160 0.000 1.118 59 S HN 0.484 nan 8.310 nan 0.000 0.461 60 F N 2.287 122.352 119.950 0.192 0.000 2.689 60 F HA 0.557 5.084 4.527 0.000 0.000 0.332 60 F C 0.083 175.980 175.800 0.162 0.000 1.209 60 F CA -0.428 57.654 58.000 0.138 0.000 1.028 60 F CB 1.396 40.456 39.000 0.100 0.000 1.291 60 F HN 0.931 nan 8.300 nan 0.000 0.500 61 R N 3.712 123.993 120.500 -0.364 0.000 3.336 61 R HA -0.170 4.170 4.340 0.000 0.000 0.260 61 R C -2.292 174.043 176.300 0.058 0.000 1.032 61 R CA 0.557 56.547 56.100 -0.184 0.000 0.693 61 R CB -1.434 28.783 30.300 -0.138 0.000 1.134 61 R HN 0.436 nan 8.270 nan 0.000 0.433 62 P HA -0.170 nan 4.420 nan 0.000 0.219 62 P C 0.291 177.648 177.300 0.094 0.000 1.146 62 P CA 1.311 64.464 63.100 0.089 0.000 0.808 62 P CB 0.218 31.956 31.700 0.063 0.000 0.779 63 E N -1.060 119.179 120.200 0.065 0.000 2.734 63 E HA 0.127 4.477 4.350 0.000 0.000 0.211 63 E C -0.043 176.573 176.600 0.028 0.000 0.991 63 E CA -0.125 56.303 56.400 0.047 0.000 1.065 63 E CB 0.362 30.074 29.700 0.019 0.000 1.047 63 E HN 0.433 nan 8.360 nan 0.000 0.470 64 E N 1.135 121.369 120.200 0.058 0.000 2.283 64 E HA 0.363 4.713 4.350 0.000 0.000 0.267 64 E C -0.110 176.449 176.600 -0.068 0.000 1.045 64 E CA -0.545 55.822 56.400 -0.056 0.000 0.884 64 E CB 1.420 31.029 29.700 -0.151 0.000 1.106 64 E HN -0.053 nan 8.360 nan 0.000 0.408 65 R N 1.275 121.616 120.500 -0.265 0.000 2.368 65 R HA 0.452 4.792 4.340 0.000 0.000 0.302 65 R C -0.867 175.140 176.300 -0.489 0.000 1.002 65 R CA -0.261 55.711 56.100 -0.213 0.000 0.929 65 R CB 0.687 30.893 30.300 -0.156 0.000 1.073 65 R HN 0.343 nan 8.270 nan 0.000 0.464 66 F N 2.020 121.855 119.950 -0.193 0.000 2.588 66 F HA 0.399 4.926 4.527 0.000 0.000 0.314 66 F C -2.002 173.622 175.800 -0.292 0.000 1.069 66 F CA -2.941 54.922 58.000 -0.229 0.000 0.931 66 F CB 1.779 40.605 39.000 -0.289 0.000 1.260 66 F HN 0.293 nan 8.300 nan 0.000 0.465 67 P HA 0.151 nan 4.420 nan 0.000 0.267 67 P C 0.402 177.652 177.300 -0.083 0.000 1.209 67 P CA 0.275 63.354 63.100 -0.035 0.000 0.763 67 P CB 0.523 32.241 31.700 0.029 0.000 0.816 68 M N 2.403 121.966 119.600 -0.062 0.000 2.159 68 M HA -0.148 4.332 4.480 0.000 0.000 0.263 68 M C 0.964 177.400 176.300 0.226 0.000 1.063 68 M CA 1.574 56.907 55.300 0.056 0.000 1.110 68 M CB -0.508 32.164 32.600 0.120 0.000 1.374 68 M HN 0.436 nan 8.290 nan 0.000 0.411 69 M N -1.882 117.825 119.600 0.178 0.000 7.319 69 M HA -0.345 4.135 4.480 0.000 0.000 0.133 69 M C 1.024 177.536 176.300 0.353 0.000 0.480 69 M CA 1.005 56.435 55.300 0.217 0.000 1.311 69 M CB -1.299 31.411 32.600 0.183 0.000 0.421 69 M HN 0.012 nan 8.290 nan 0.000 0.169 70 S N -0.632 115.225 115.700 0.260 0.000 2.528 70 S HA -0.106 4.364 4.470 0.000 0.000 0.244 70 S C 1.416 176.050 174.600 0.057 0.000 0.982 70 S CA 1.539 59.844 58.200 0.176 0.000 0.953 70 S CB -0.462 62.788 63.200 0.082 0.000 0.754 70 S HN 0.645 nan 8.310 nan 0.000 0.529 71 T N 1.822 116.478 114.554 0.169 0.000 2.897 71 T HA -0.110 4.240 4.350 0.000 0.000 0.271 71 T C 1.314 176.089 174.700 0.126 0.000 1.084 71 T CA 1.207 63.392 62.100 0.142 0.000 1.123 71 T CB -0.424 68.601 68.868 0.262 0.000 0.865 71 T HN 0.761 nan 8.240 nan 0.000 0.496 72 F N 1.182 121.175 119.950 0.071 0.000 2.407 72 F HA 0.183 4.710 4.527 0.000 0.000 0.299 72 F C 1.820 177.641 175.800 0.034 0.000 1.097 72 F CA 0.505 58.536 58.000 0.051 0.000 1.422 72 F CB -0.448 38.566 39.000 0.024 0.000 1.067 72 F HN -0.019 nan 8.300 nan 0.000 0.539 73 K N 1.017 120.868 120.400 -0.914 0.000 2.280 73 K HA -0.075 4.245 4.320 0.000 0.000 0.202 73 K C 2.090 178.494 176.600 -0.325 0.000 1.047 73 K CA 1.283 57.069 56.287 -0.835 0.000 0.942 73 K CB -0.457 31.620 32.500 -0.705 0.000 0.739 73 K HN 0.325 nan 8.250 nan 0.000 0.457 74 V N 1.397 121.213 119.914 -0.164 0.000 2.323 74 V HA -0.213 3.907 4.120 0.000 0.000 0.244 74 V C 2.142 178.257 176.094 0.036 0.000 1.041 74 V CA 1.312 63.596 62.300 -0.028 0.000 1.025 74 V CB -0.320 31.517 31.823 0.024 0.000 0.656 74 V HN 0.147 nan 8.190 nan 0.000 0.451 75 L N -0.655 120.611 121.223 0.071 0.000 2.079 75 L HA -0.172 4.168 4.340 0.000 0.000 0.210 75 L C 2.241 179.198 176.870 0.145 0.000 1.081 75 L CA 1.688 56.623 54.840 0.158 0.000 0.752 75 L CB -1.187 40.992 42.059 0.200 0.000 0.896 75 L HN 0.321 nan 8.230 nan 0.000 0.433 76 L N -0.711 120.551 121.223 0.065 0.000 1.970 76 L HA -0.250 4.090 4.340 0.000 0.000 0.212 76 L C 2.474 179.318 176.870 -0.043 0.000 1.071 76 L CA 1.889 56.739 54.840 0.016 0.000 0.751 76 L CB -1.044 40.983 42.059 -0.053 0.000 0.889 76 L HN 0.286 nan 8.230 nan 0.000 0.432 77 c N 0.476 119.042 118.600 -0.057 0.000 2.422 77 c HA -0.013 4.557 4.570 0.000 0.000 0.286 77 c C 2.698 176.825 174.090 0.062 0.000 1.412 77 c CA 0.490 56.807 56.329 -0.020 0.000 1.786 77 c CB -2.075 40.403 42.510 -0.053 0.000 1.835 77 c HN 0.804 nan 8.230 nan 0.000 0.533 78 G N 0.280 109.120 108.800 0.066 0.000 2.394 78 G HA2 0.036 3.996 3.960 0.000 0.000 0.215 78 G HA3 0.036 3.996 3.960 0.000 0.000 0.215 78 G C 1.854 176.690 174.900 -0.106 0.000 1.165 78 G CA 0.879 46.037 45.100 0.098 0.000 0.784 78 G HN 0.574 nan 8.290 nan 0.000 0.535 79 A N 0.299 122.906 122.820 -0.355 0.000 1.898 79 A HA 0.107 4.427 4.320 0.000 0.000 0.216 79 A C 2.590 179.902 177.584 -0.453 0.000 1.181 79 A CA 1.700 53.167 52.037 -0.950 0.000 0.620 79 A CB -0.659 17.856 19.000 -0.809 0.000 0.819 79 A HN 0.229 nan 8.150 nan 0.000 0.442 80 V N 0.215 120.001 119.914 -0.214 0.000 2.287 80 V HA -0.296 3.824 4.120 0.000 0.000 0.248 80 V C 2.568 178.631 176.094 -0.052 0.000 1.053 80 V CA 2.125 64.364 62.300 -0.101 0.000 1.027 80 V CB -0.819 30.980 31.823 -0.041 0.000 0.646 80 V HN 0.571 nan 8.190 nan 0.000 0.447 81 L N -0.185 121.032 121.223 -0.009 0.000 2.093 81 L HA -0.153 4.187 4.340 0.000 0.000 0.208 81 L C 2.705 179.569 176.870 -0.010 0.000 1.085 81 L CA 1.681 56.538 54.840 0.028 0.000 0.755 81 L CB -0.601 41.501 42.059 0.073 0.000 0.904 81 L HN 0.386 nan 8.230 nan 0.000 0.435 82 S N -0.082 115.580 115.700 -0.064 0.000 2.383 82 S HA -0.170 4.300 4.470 0.000 0.000 0.229 82 S C 2.135 176.716 174.600 -0.032 0.000 1.030 82 S CA 1.185 59.363 58.200 -0.037 0.000 1.002 82 S CB -0.058 63.082 63.200 -0.100 0.000 0.829 82 S HN 0.368 nan 8.310 nan 0.000 0.467 83 R N 0.206 120.665 120.500 -0.068 0.000 2.093 83 R HA 0.060 4.400 4.340 0.000 0.000 0.224 83 R C 2.257 178.551 176.300 -0.010 0.000 1.101 83 R CA 1.249 57.327 56.100 -0.036 0.000 0.979 83 R CB -0.882 29.387 30.300 -0.051 0.000 0.877 83 R HN 0.342 nan 8.270 nan 0.000 0.441 84 V N 2.445 122.356 119.914 -0.005 0.000 2.332 84 V HA -0.244 3.876 4.120 0.000 0.000 0.248 84 V C 1.584 177.683 176.094 0.009 0.000 1.055 84 V CA 2.023 64.328 62.300 0.009 0.000 1.038 84 V CB -0.502 31.333 31.823 0.020 0.000 0.651 84 V HN 0.221 nan 8.190 nan 0.000 0.450 85 D N 0.333 120.739 120.400 0.009 0.000 2.219 85 D HA -0.060 4.580 4.640 0.000 0.000 0.205 85 D C 1.870 178.179 176.300 0.015 0.000 0.970 85 D CA 1.514 55.521 54.000 0.013 0.000 0.851 85 D CB -0.121 40.691 40.800 0.020 0.000 0.943 85 D HN 0.503 nan 8.370 nan 0.000 0.488 86 A N -0.584 122.245 122.820 0.015 0.000 2.345 86 A HA 0.481 4.801 4.320 0.000 0.000 0.225 86 A C 1.619 179.212 177.584 0.015 0.000 1.243 86 A CA 0.717 52.765 52.037 0.018 0.000 0.875 86 A CB -0.055 18.958 19.000 0.022 0.000 0.929 86 A HN 0.179 nan 8.150 nan 0.000 0.502 87 G N -0.604 108.203 108.800 0.012 0.000 2.143 87 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 87 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 87 G C 0.431 175.338 174.900 0.012 0.000 0.991 87 G CA 0.615 45.722 45.100 0.012 0.000 0.689 87 G HN 0.612 nan 8.290 nan 0.000 0.522 88 Q N -0.886 118.919 119.800 0.010 0.000 2.219 88 Q HA 0.442 4.782 4.340 0.000 0.000 0.209 88 Q C 0.450 176.455 176.000 0.008 0.000 0.854 88 Q CA 0.605 56.414 55.803 0.009 0.000 0.960 88 Q CB 0.976 29.718 28.738 0.007 0.000 1.116 88 Q HN 0.543 nan 8.270 nan 0.000 0.500 89 E N 0.478 120.684 120.200 0.009 0.000 2.401 89 E HA 0.207 4.557 4.350 0.000 0.000 0.280 89 E C -1.869 174.741 176.600 0.017 0.000 1.039 89 E CA -0.388 56.020 56.400 0.012 0.000 0.814 89 E CB 1.305 31.008 29.700 0.005 0.000 1.275 89 E HN 0.003 nan 8.360 nan 0.000 0.448 90 Q N 2.585 122.399 119.800 0.023 0.000 2.304 90 Q HA 0.354 4.694 4.340 0.000 0.000 0.270 90 Q C 0.046 176.067 176.000 0.036 0.000 1.035 90 Q CA -0.791 55.028 55.803 0.027 0.000 0.781 90 Q CB 1.922 30.674 28.738 0.024 0.000 1.261 90 Q HN 0.462 nan 8.270 nan 0.000 0.444 91 L N 1.609 122.861 121.223 0.047 0.000 2.189 91 L HA -0.108 4.233 4.340 0.000 0.000 0.214 91 L C 1.848 178.751 176.870 0.055 0.000 1.097 91 L CA 2.168 57.051 54.840 0.071 0.000 0.764 91 L CB -0.638 41.474 42.059 0.089 0.000 0.900 91 L HN 0.958 nan 8.230 nan 0.000 0.436 92 G N -1.757 107.066 108.800 0.038 0.000 2.880 92 G HA2 -0.102 3.858 3.960 0.000 0.000 0.209 92 G HA3 -0.102 3.858 3.960 0.000 0.000 0.209 92 G C 0.994 175.909 174.900 0.025 0.000 1.157 92 G CA -0.366 44.752 45.100 0.030 0.000 0.779 92 G HN 0.271 nan 8.290 nan 0.000 0.539 93 R N 0.814 121.330 120.500 0.027 0.000 2.538 93 R HA 0.200 4.540 4.340 0.000 0.000 0.282 93 R C 0.208 176.519 176.300 0.019 0.000 1.009 93 R CA -0.341 55.776 56.100 0.028 0.000 1.063 93 R CB 0.275 30.593 30.300 0.030 0.000 0.945 93 R HN 0.174 nan 8.270 nan 0.000 0.414 94 R N 4.949 125.463 120.500 0.023 0.000 2.407 94 R HA 0.367 4.707 4.340 0.000 0.000 0.303 94 R C -0.851 175.448 176.300 -0.001 0.000 0.981 94 R CA -0.489 55.603 56.100 -0.013 0.000 0.905 94 R CB 0.851 31.137 30.300 -0.024 0.000 1.099 94 R HN 0.593 nan 8.270 nan 0.000 0.459 95 I N 3.637 124.177 120.570 -0.051 0.000 2.433 95 I HA 0.294 4.464 4.170 0.000 0.000 0.292 95 I C -0.730 175.367 176.117 -0.034 0.000 1.001 95 I CA -0.983 60.338 61.300 0.035 0.000 1.119 95 I CB 1.918 39.963 38.000 0.075 0.000 1.289 95 I HN 0.695 nan 8.210 nan 0.000 0.438 96 H N 4.969 124.103 119.070 0.107 0.000 2.472 96 H HA 0.618 5.174 4.556 0.000 0.000 0.338 96 H C -1.096 174.299 175.328 0.112 0.000 1.133 96 H CA -0.338 55.723 56.048 0.021 0.000 1.216 96 H CB 1.487 31.228 29.762 -0.034 0.000 1.497 96 H HN 0.463 nan 8.280 nan 0.000 0.500 97 Y N -1.393 118.976 120.300 0.114 0.000 2.715 97 Y HA 0.693 5.243 4.550 0.000 0.000 0.331 97 Y C -0.489 175.444 175.900 0.054 0.000 1.197 97 Y CA -1.336 56.803 58.100 0.065 0.000 1.079 97 Y CB 1.102 39.582 38.460 0.034 0.000 1.298 97 Y HN 0.545 nan 8.280 nan 0.000 0.477 98 S N -0.297 115.533 115.700 0.217 0.000 2.607 98 S HA 0.198 4.668 4.470 0.000 0.000 0.303 98 S C 0.723 175.408 174.600 0.142 0.000 1.086 98 S CA -0.413 57.850 58.200 0.105 0.000 0.995 98 S CB 1.801 65.042 63.200 0.069 0.000 1.084 98 S HN 0.852 nan 8.310 nan 0.000 0.507 99 Q N 2.769 122.616 119.800 0.078 0.000 2.173 99 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 99 Q C 1.460 177.498 176.000 0.064 0.000 0.989 99 Q CA 2.669 58.515 55.803 0.071 0.000 0.872 99 Q CB -0.496 28.264 28.738 0.036 0.000 0.909 99 Q HN 0.792 nan 8.270 nan 0.000 0.420 100 N N -0.601 118.129 118.700 0.050 0.000 2.550 100 N HA -0.101 4.639 4.740 0.000 0.000 0.186 100 N C 0.654 176.180 175.510 0.026 0.000 1.110 100 N CA 1.197 54.264 53.050 0.029 0.000 0.912 100 N CB 0.037 38.532 38.487 0.014 0.000 0.968 100 N HN 0.294 nan 8.380 nan 0.000 0.448 101 D N -0.458 119.977 120.400 0.058 0.000 2.240 101 D HA -0.011 4.629 4.640 0.000 0.000 0.206 101 D C -0.098 176.211 176.300 0.015 0.000 0.963 101 D CA 0.126 54.147 54.000 0.035 0.000 0.863 101 D CB 0.105 40.952 40.800 0.078 0.000 0.973 101 D HN 0.164 nan 8.370 nan 0.000 0.501 102 L N 2.012 123.263 121.223 0.046 0.000 2.601 102 L HA -0.021 4.319 4.340 0.000 0.000 0.277 102 L C 0.771 177.652 176.870 0.018 0.000 1.219 102 L CA 0.253 55.109 54.840 0.027 0.000 0.915 102 L CB 0.089 42.181 42.059 0.054 0.000 1.160 102 L HN -0.143 nan 8.230 nan 0.000 0.494 103 V N 0.856 120.780 119.914 0.016 0.000 3.284 103 V HA 0.547 4.667 4.120 0.000 0.000 0.309 103 V C 0.328 176.454 176.094 0.053 0.000 1.190 103 V CA -1.162 61.160 62.300 0.036 0.000 1.038 103 V CB 1.182 33.035 31.823 0.050 0.000 1.198 103 V HN 0.762 nan 8.190 nan 0.000 0.465 104 E N 0.410 120.655 120.200 0.076 0.000 2.452 104 E HA -0.023 4.327 4.350 0.000 0.000 0.261 104 E C -0.717 175.991 176.600 0.180 0.000 0.987 104 E CA 0.114 56.580 56.400 0.109 0.000 0.926 104 E CB -0.084 29.678 29.700 0.103 0.000 0.934 104 E HN 1.033 nan 8.360 nan 0.000 0.452 105 Y N 2.491 122.805 120.300 0.025 0.000 2.947 105 Y HA -0.253 4.297 4.550 0.000 0.000 0.124 105 Y C -1.402 174.508 175.900 0.017 0.000 1.908 105 Y CA 0.990 59.103 58.100 0.022 0.000 0.975 105 Y CB -1.391 37.083 38.460 0.024 0.000 1.591 105 Y HN 0.384 nan 8.280 nan 0.000 0.340 106 S N 6.131 121.663 115.700 -0.280 0.000 2.204 106 S HA 0.228 4.698 4.470 0.000 0.000 0.178 106 S C -1.242 173.196 174.600 -0.270 0.000 1.493 106 S CA -0.210 57.819 58.200 -0.285 0.000 1.266 106 S CB 1.083 64.214 63.200 -0.115 0.000 1.232 106 S HN 0.513 nan 8.310 nan 0.000 0.406 107 P HA -0.134 nan 4.420 nan 0.000 0.216 107 P C 1.492 178.728 177.300 -0.107 0.000 1.153 107 P CA 1.089 64.044 63.100 -0.242 0.000 0.858 107 P CB 0.222 31.746 31.700 -0.294 0.000 0.789 108 V N -0.714 119.139 119.914 -0.101 0.000 3.085 108 V HA -0.041 4.079 4.120 0.000 0.000 0.245 108 V C 2.385 178.548 176.094 0.114 0.000 1.114 108 V CA 2.089 64.398 62.300 0.014 0.000 1.108 108 V CB -1.239 30.580 31.823 -0.007 0.000 0.798 108 V HN 0.184 nan 8.190 nan 0.000 0.471 109 T N -2.120 112.453 114.554 0.032 0.000 2.867 109 T HA -0.160 4.190 4.350 0.000 0.000 0.268 109 T C 1.620 176.458 174.700 0.229 0.000 1.057 109 T CA 1.633 63.805 62.100 0.121 0.000 1.136 109 T CB -0.630 68.172 68.868 -0.111 0.000 0.874 109 T HN 0.632 nan 8.240 nan 0.000 0.466 110 E N 1.444 121.706 120.200 0.104 0.000 2.233 110 E HA -0.133 4.217 4.350 0.000 0.000 0.199 110 E C 1.770 178.410 176.600 0.066 0.000 1.004 110 E CA 0.985 57.436 56.400 0.085 0.000 0.819 110 E CB -0.129 29.585 29.700 0.023 0.000 0.738 110 E HN 0.582 nan 8.360 nan 0.000 0.478 111 K N -0.196 120.241 120.400 0.062 0.000 2.387 111 K HA 0.087 4.407 4.320 0.000 0.000 0.198 111 K C -0.104 176.289 176.600 -0.346 0.000 1.022 111 K CA 0.151 56.372 56.287 -0.109 0.000 1.128 111 K CB 0.458 32.876 32.500 -0.136 0.000 0.853 111 K HN 0.149 nan 8.250 nan 0.000 0.523 112 H N -0.217 118.872 119.070 0.031 0.000 2.790 112 H HA 0.194 4.750 4.556 0.000 0.000 0.232 112 H C 0.799 176.008 175.328 -0.199 0.000 1.313 112 H CA -0.185 55.846 56.048 -0.028 0.000 1.011 112 H CB 0.285 30.068 29.762 0.034 0.000 2.105 112 H HN -0.052 nan 8.280 nan 0.000 0.580 113 L N -0.174 120.978 121.223 -0.119 0.000 2.109 113 L HA -0.108 4.232 4.340 0.000 0.000 0.207 113 L C 2.348 179.101 176.870 -0.194 0.000 1.086 113 L CA 1.887 56.582 54.840 -0.242 0.000 0.760 113 L CB -0.181 41.819 42.059 -0.099 0.000 0.910 113 L HN 0.505 nan 8.230 nan 0.000 0.437 114 T N -3.241 111.254 114.554 -0.097 0.000 2.809 114 T HA -0.139 4.211 4.350 0.000 0.000 0.260 114 T C 1.434 176.145 174.700 0.018 0.000 1.039 114 T CA 1.067 63.144 62.100 -0.039 0.000 1.141 114 T CB -0.325 68.525 68.868 -0.029 0.000 0.869 114 T HN 0.428 nan 8.240 nan 0.000 0.437 115 D N 1.470 121.874 120.400 0.006 0.000 2.367 115 D HA 0.253 4.893 4.640 0.000 0.000 0.207 115 D C 1.325 177.560 176.300 -0.109 0.000 1.034 115 D CA 0.591 54.616 54.000 0.041 0.000 0.861 115 D CB -0.533 40.310 40.800 0.071 0.000 0.943 115 D HN 0.682 nan 8.370 nan 0.000 0.515 116 G N 0.529 109.202 108.800 -0.212 0.000 2.752 116 G HA2 -0.181 3.779 3.960 0.000 0.000 0.234 116 G HA3 -0.181 3.779 3.960 0.000 0.000 0.234 116 G C -0.589 174.218 174.900 -0.154 0.000 1.367 116 G CA 0.162 45.045 45.100 -0.362 0.000 0.879 116 G HN 0.308 nan 8.290 nan 0.000 0.563 117 M N 0.183 119.721 119.600 -0.104 0.000 2.531 117 M HA 0.488 4.968 4.480 0.000 0.000 0.286 117 M C 0.523 176.768 176.300 -0.091 0.000 1.232 117 M CA -0.333 54.894 55.300 -0.121 0.000 0.877 117 M CB 2.689 35.226 32.600 -0.104 0.000 1.726 117 M HN 1.099 nan 8.290 nan 0.000 0.463 118 T N -1.386 113.116 114.554 -0.086 0.000 2.849 118 T HA 0.338 4.688 4.350 0.000 0.000 0.284 118 T C 1.061 175.738 174.700 -0.038 0.000 1.004 118 T CA -0.895 61.180 62.100 -0.043 0.000 1.021 118 T CB 1.006 69.864 68.868 -0.016 0.000 1.013 118 T HN 0.407 nan 8.240 nan 0.000 0.527 119 V N 1.324 121.231 119.914 -0.012 0.000 2.324 119 V HA -0.184 3.936 4.120 0.000 0.000 0.250 119 V C 2.997 179.084 176.094 -0.012 0.000 1.060 119 V CA 2.246 64.537 62.300 -0.015 0.000 1.042 119 V CB -1.042 30.790 31.823 0.015 0.000 0.650 119 V HN 0.938 nan 8.190 nan 0.000 0.450 120 R N 0.095 120.630 120.500 0.058 0.000 2.080 120 R HA -0.224 4.116 4.340 0.000 0.000 0.236 120 R C 2.310 178.632 176.300 0.037 0.000 1.137 120 R CA 2.217 58.416 56.100 0.165 0.000 0.943 120 R CB -0.245 30.165 30.300 0.183 0.000 0.846 120 R HN 0.622 nan 8.270 nan 0.000 0.431 121 E N -0.021 120.162 120.200 -0.028 0.000 2.150 121 E HA -0.172 4.178 4.350 0.000 0.000 0.193 121 E C 1.858 178.348 176.600 -0.183 0.000 0.985 121 E CA 0.680 57.022 56.400 -0.097 0.000 0.814 121 E CB 0.071 29.694 29.700 -0.128 0.000 0.752 121 E HN 0.185 nan 8.360 nan 0.000 0.466 122 L N 0.182 121.292 121.223 -0.188 0.000 2.072 122 L HA -0.119 4.221 4.340 0.000 0.000 0.205 122 L C 2.259 178.930 176.870 -0.331 0.000 1.079 122 L CA 1.216 55.923 54.840 -0.221 0.000 0.752 122 L CB -0.777 41.180 42.059 -0.170 0.000 0.906 122 L HN 0.262 nan 8.230 nan 0.000 0.436 123 c N -1.644 116.681 118.600 -0.459 0.000 2.440 123 c HA -0.122 4.448 4.570 0.000 0.000 0.278 123 c C 3.283 176.717 174.090 -1.093 0.000 1.295 123 c CA 1.173 57.019 56.329 -0.806 0.000 1.738 123 c CB -0.610 41.221 42.510 -1.132 0.000 1.987 123 c HN 0.646 nan 8.230 nan 0.000 0.492 124 S N 0.622 115.731 115.700 -0.985 0.000 2.356 124 S HA -0.122 4.348 4.470 0.000 0.000 0.223 124 S C 2.029 176.397 174.600 -0.387 0.000 1.032 124 S CA 1.781 59.551 58.200 -0.717 0.000 1.005 124 S CB -0.309 62.753 63.200 -0.231 0.000 0.867 124 S HN 0.621 nan 8.310 nan 0.000 0.449 125 A N 1.198 123.837 122.820 -0.301 0.000 1.930 125 A HA 0.289 4.609 4.320 0.000 0.000 0.217 125 A C 2.454 179.912 177.584 -0.210 0.000 1.175 125 A CA 1.748 53.661 52.037 -0.208 0.000 0.627 125 A CB -1.299 17.592 19.000 -0.181 0.000 0.815 125 A HN 0.778 nan 8.150 nan 0.000 0.443 126 A N -0.087 122.571 122.820 -0.270 0.000 1.873 126 A HA -0.019 4.301 4.320 0.000 0.000 0.215 126 A C 2.143 179.595 177.584 -0.220 0.000 1.186 126 A CA 1.514 53.406 52.037 -0.241 0.000 0.616 126 A CB -0.504 18.324 19.000 -0.287 0.000 0.823 126 A HN 0.465 nan 8.150 nan 0.000 0.442 127 I N -1.358 119.051 120.570 -0.268 0.000 2.277 127 I HA -0.144 4.026 4.170 0.000 0.000 0.243 127 I C 2.571 178.628 176.117 -0.100 0.000 1.094 127 I CA 1.584 62.776 61.300 -0.181 0.000 1.393 127 I CB -0.429 37.465 38.000 -0.177 0.000 1.078 127 I HN 0.239 nan 8.210 nan 0.000 0.417 128 T N 0.312 114.799 114.554 -0.112 0.000 2.851 128 T HA 0.013 4.363 4.350 0.000 0.000 0.262 128 T C 1.570 176.258 174.700 -0.020 0.000 1.043 128 T CA 1.084 63.157 62.100 -0.044 0.000 1.140 128 T CB 0.121 68.966 68.868 -0.038 0.000 0.872 128 T HN 0.107 nan 8.240 nan 0.000 0.446 129 M N -0.012 119.567 119.600 -0.034 0.000 2.306 129 M HA 0.356 4.836 4.480 0.000 0.000 0.292 129 M C 1.092 177.447 176.300 0.093 0.000 1.018 129 M CA 0.153 55.464 55.300 0.019 0.000 1.007 129 M CB 0.077 32.658 32.600 -0.031 0.000 1.510 129 M HN 0.149 nan 8.290 nan 0.000 0.537 130 S N 2.245 117.970 115.700 0.041 0.000 3.521 130 S HA -0.141 4.329 4.470 0.000 0.000 0.328 130 S C 0.179 174.857 174.600 0.131 0.000 1.165 130 S CA 0.577 58.832 58.200 0.092 0.000 0.941 130 S CB -1.254 62.045 63.200 0.165 0.000 0.951 130 S HN 0.671 nan 8.310 nan 0.000 0.539 131 D N 0.953 121.321 120.400 -0.054 0.000 2.472 131 D HA 0.042 4.682 4.640 0.000 0.000 0.248 131 D C 1.305 177.557 176.300 -0.080 0.000 1.174 131 D CA 0.145 54.033 54.000 -0.186 0.000 0.883 131 D CB 0.319 40.991 40.800 -0.213 0.000 1.149 131 D HN 0.410 nan 8.370 nan 0.000 0.488 132 N N 2.440 121.125 118.700 -0.026 0.000 2.135 132 N HA -0.109 4.631 4.740 0.000 0.000 0.186 132 N C 1.576 177.100 175.510 0.024 0.000 1.027 132 N CA 1.003 54.093 53.050 0.066 0.000 0.849 132 N CB -0.248 38.324 38.487 0.142 0.000 1.002 132 N HN 0.445 nan 8.380 nan 0.000 0.425 133 T N 1.574 116.101 114.554 -0.045 0.000 2.720 133 T HA -0.082 4.268 4.350 0.000 0.000 0.268 133 T C 2.007 176.625 174.700 -0.137 0.000 1.037 133 T CA 1.349 63.394 62.100 -0.092 0.000 1.144 133 T CB -0.357 68.413 68.868 -0.163 0.000 0.864 133 T HN 0.324 nan 8.240 nan 0.000 0.444 134 A N 1.530 124.250 122.820 -0.166 0.000 1.917 134 A HA -0.017 4.303 4.320 0.000 0.000 0.219 134 A C 2.632 180.150 177.584 -0.110 0.000 1.182 134 A CA 2.137 54.068 52.037 -0.176 0.000 0.633 134 A CB -1.149 17.738 19.000 -0.187 0.000 0.819 134 A HN 0.539 nan 8.150 nan 0.000 0.448 135 A N -0.198 122.589 122.820 -0.055 0.000 1.898 135 A HA -0.160 4.160 4.320 0.000 0.000 0.216 135 A C 1.954 179.605 177.584 0.112 0.000 1.181 135 A CA 1.710 53.749 52.037 0.002 0.000 0.620 135 A CB -0.609 18.422 19.000 0.052 0.000 0.819 135 A HN 0.543 nan 8.150 nan 0.000 0.442 136 N N 0.238 119.039 118.700 0.169 0.000 2.043 136 N HA -0.143 4.597 4.740 0.000 0.000 0.193 136 N C 1.509 177.174 175.510 0.258 0.000 1.037 136 N CA 1.301 54.545 53.050 0.323 0.000 0.851 136 N CB -0.607 38.052 38.487 0.288 0.000 1.027 136 N HN 0.256 nan 8.380 nan 0.000 0.422 137 L N 1.113 122.382 121.223 0.077 0.000 2.051 137 L HA -0.134 4.206 4.340 0.000 0.000 0.214 137 L C 2.210 179.112 176.870 0.053 0.000 1.076 137 L CA 1.256 56.111 54.840 0.025 0.000 0.758 137 L CB -1.236 40.758 42.059 -0.108 0.000 0.890 137 L HN 0.218 nan 8.230 nan 0.000 0.433 138 L N -1.966 119.270 121.223 0.022 0.000 2.156 138 L HA -0.181 4.159 4.340 0.000 0.000 0.208 138 L C 2.443 179.327 176.870 0.023 0.000 1.095 138 L CA 0.488 55.327 54.840 -0.001 0.000 0.770 138 L CB -0.311 41.715 42.059 -0.055 0.000 0.914 138 L HN 0.210 nan 8.230 nan 0.000 0.439 139 L N -0.823 120.431 121.223 0.052 0.000 2.017 139 L HA -0.218 4.122 4.340 0.000 0.000 0.208 139 L C 2.626 179.541 176.870 0.075 0.000 1.073 139 L CA 1.583 56.397 54.840 -0.043 0.000 0.745 139 L CB -0.809 41.051 42.059 -0.332 0.000 0.894 139 L HN 0.238 nan 8.230 nan 0.000 0.432 140 T N -1.424 113.301 114.554 0.284 0.000 2.665 140 T HA -0.256 4.094 4.350 0.000 0.000 0.268 140 T C 1.865 176.647 174.700 0.136 0.000 1.035 140 T CA 2.010 64.279 62.100 0.281 0.000 1.151 140 T CB -0.447 68.555 68.868 0.224 0.000 0.862 140 T HN 0.325 nan 8.240 nan 0.000 0.438 141 T N 2.162 116.768 114.554 0.086 0.000 2.714 141 T HA -0.163 4.187 4.350 0.000 0.000 0.268 141 T C 1.754 176.471 174.700 0.028 0.000 1.036 141 T CA 1.732 63.858 62.100 0.044 0.000 1.148 141 T CB -0.463 68.415 68.868 0.017 0.000 0.856 141 T HN 0.729 nan 8.240 nan 0.000 0.462 142 I N -3.239 117.341 120.570 0.017 0.000 4.082 142 I HA 0.570 4.740 4.170 0.000 0.000 0.337 142 I C 1.179 177.303 176.117 0.012 0.000 1.352 142 I CA 0.181 61.478 61.300 -0.005 0.000 1.097 142 I CB 0.535 38.507 38.000 -0.046 0.000 1.048 142 I HN 0.240 nan 8.210 nan 0.000 0.393 143 G N 0.905 109.731 108.800 0.043 0.000 2.135 143 G HA2 0.186 4.146 3.960 0.000 0.000 0.183 143 G HA3 0.186 4.146 3.960 0.000 0.000 0.183 143 G C 0.603 175.537 174.900 0.057 0.000 1.004 143 G CA -0.226 44.914 45.100 0.066 0.000 0.677 143 G HN 1.483 nan 8.290 nan 0.000 0.512 144 G N -1.051 107.741 108.800 -0.013 0.000 2.757 144 G HA2 0.161 4.121 3.960 0.000 0.000 0.638 144 G HA3 0.161 4.121 3.960 0.000 0.000 0.638 144 G C -0.858 173.837 174.900 -0.342 0.000 1.344 144 G CA 0.165 45.107 45.100 -0.263 0.000 0.855 144 G HN 0.562 nan 8.290 nan 0.000 0.537 145 P HA -0.163 nan 4.420 nan 0.000 0.216 145 P C 1.920 179.112 177.300 -0.181 0.000 1.154 145 P CA 2.435 65.295 63.100 -0.399 0.000 0.865 145 P CB -0.096 31.322 31.700 -0.470 0.000 0.789 146 K N -0.607 119.724 120.400 -0.115 0.000 2.152 146 K HA -0.162 4.158 4.320 0.000 0.000 0.206 146 K C 1.787 178.375 176.600 -0.020 0.000 1.048 146 K CA 1.122 57.381 56.287 -0.048 0.000 0.933 146 K CB -0.588 31.903 32.500 -0.016 0.000 0.721 146 K HN 0.201 nan 8.250 nan 0.000 0.447 147 E N 1.414 121.601 120.200 -0.021 0.000 2.112 147 E HA -0.020 4.330 4.350 0.000 0.000 0.190 147 E C 2.111 178.749 176.600 0.062 0.000 0.979 147 E CA 0.333 56.745 56.400 0.020 0.000 0.814 147 E CB -0.226 29.481 29.700 0.012 0.000 0.762 147 E HN 0.265 nan 8.360 nan 0.000 0.460 148 L N 1.136 122.376 121.223 0.028 0.000 2.013 148 L HA -0.215 4.125 4.340 0.000 0.000 0.212 148 L C 2.185 179.146 176.870 0.153 0.000 1.073 148 L CA 1.637 56.540 54.840 0.105 0.000 0.753 148 L CB -0.470 41.620 42.059 0.053 0.000 0.890 148 L HN 0.170 nan 8.230 nan 0.000 0.432 149 T N -0.193 114.401 114.554 0.066 0.000 2.788 149 T HA -0.158 4.192 4.350 0.000 0.000 0.268 149 T C 1.854 176.613 174.700 0.099 0.000 1.044 149 T CA 1.214 63.353 62.100 0.065 0.000 1.139 149 T CB -0.255 68.623 68.868 0.017 0.000 0.867 149 T HN 0.537 nan 8.240 nan 0.000 0.454 150 A N 1.211 124.086 122.820 0.091 0.000 1.902 150 A HA -0.023 4.297 4.320 0.000 0.000 0.217 150 A C 2.000 179.683 177.584 0.166 0.000 1.181 150 A CA 1.356 53.452 52.037 0.097 0.000 0.623 150 A CB -0.945 18.096 19.000 0.068 0.000 0.818 150 A HN 0.496 nan 8.150 nan 0.000 0.443 151 F N 0.395 120.373 119.950 0.046 0.000 2.126 151 F HA -0.159 4.368 4.527 0.000 0.000 0.299 151 F C 1.746 177.576 175.800 0.050 0.000 1.096 151 F CA 1.413 59.440 58.000 0.045 0.000 1.255 151 F CB -0.362 38.657 39.000 0.033 0.000 0.997 151 F HN 0.132 nan 8.300 nan 0.000 0.479 152 L N 0.411 121.542 121.223 -0.153 0.000 2.042 152 L HA -0.254 4.086 4.340 0.000 0.000 0.210 152 L C 2.720 179.460 176.870 -0.216 0.000 1.076 152 L CA 2.005 56.693 54.840 -0.253 0.000 0.749 152 L CB -1.829 40.205 42.059 -0.043 0.000 0.893 152 L HN 0.345 nan 8.230 nan 0.000 0.432 153 H N -0.078 118.905 119.070 -0.146 0.000 2.353 153 H HA -0.111 4.445 4.556 0.000 0.000 0.300 153 H C 1.682 176.939 175.328 -0.119 0.000 1.090 153 H CA 1.535 57.527 56.048 -0.094 0.000 1.327 153 H CB 0.300 30.093 29.762 0.052 0.000 1.383 153 H HN 0.359 nan 8.280 nan 0.000 0.508 154 N N 0.830 119.550 118.700 0.034 0.000 2.520 154 N HA -0.104 4.636 4.740 0.000 0.000 0.185 154 N C 1.691 177.133 175.510 -0.114 0.000 1.068 154 N CA 1.130 54.185 53.050 0.008 0.000 0.911 154 N CB -0.159 38.355 38.487 0.044 0.000 0.961 154 N HN 0.613 nan 8.380 nan 0.000 0.446 155 M N -3.669 115.780 119.600 -0.252 0.000 2.356 155 M HA 0.457 4.937 4.480 0.000 0.000 0.262 155 M C 0.886 177.025 176.300 -0.268 0.000 1.097 155 M CA 0.155 55.301 55.300 -0.256 0.000 0.991 155 M CB 0.861 33.249 32.600 -0.354 0.000 1.450 155 M HN -0.073 nan 8.290 nan 0.000 0.495 156 G N 0.487 109.056 108.800 -0.384 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 -0.587 173.897 174.900 -0.693 0.000 0.991 156 G CA 0.016 44.803 45.100 -0.522 0.000 0.653 156 G HN 0.546 nan 8.290 nan 0.000 0.518 157 D N 0.462 120.516 120.400 -0.577 0.000 2.428 157 D HA 0.472 5.112 4.640 0.000 0.000 0.221 157 D C 0.798 176.833 176.300 -0.442 0.000 1.123 157 D CA -0.508 53.248 54.000 -0.407 0.000 0.869 157 D CB -0.063 40.608 40.800 -0.215 0.000 1.032 157 D HN 0.501 nan 8.370 nan 0.000 0.506 158 H N 1.584 120.546 119.070 -0.179 0.000 2.537 158 H HA 0.206 4.762 4.556 0.000 0.000 0.295 158 H C 1.152 176.468 175.328 -0.021 0.000 1.054 158 H CA -0.265 55.689 56.048 -0.156 0.000 1.156 158 H CB 0.948 30.580 29.762 -0.217 0.000 1.468 158 H HN 0.178 nan 8.280 nan 0.000 0.551 159 V N -0.958 118.980 119.914 0.041 0.000 3.058 159 V HA -0.006 4.114 4.120 0.000 0.000 0.233 159 V C 0.957 177.067 176.094 0.027 0.000 1.255 159 V CA 0.424 62.746 62.300 0.038 0.000 1.267 159 V CB 0.646 32.480 31.823 0.019 0.000 1.049 159 V HN 0.221 nan 8.190 nan 0.000 0.486 160 T N 4.334 118.897 114.554 0.015 0.000 2.928 160 T HA 0.405 4.755 4.350 0.000 0.000 0.305 160 T C -0.099 174.616 174.700 0.025 0.000 1.035 160 T CA 0.203 62.314 62.100 0.018 0.000 1.145 160 T CB 0.051 68.935 68.868 0.026 0.000 0.963 160 T HN 0.645 nan 8.240 nan 0.000 0.545 161 R N 1.565 122.069 120.500 0.006 0.000 2.536 161 R HA 0.643 4.983 4.340 0.000 0.000 0.269 161 R C -1.998 174.268 176.300 -0.056 0.000 1.113 161 R CA -1.053 55.042 56.100 -0.008 0.000 0.948 161 R CB 0.787 31.084 30.300 -0.005 0.000 1.237 161 R HN 0.437 nan 8.270 nan 0.000 0.441 162 L N 2.188 123.358 121.223 -0.087 0.000 2.317 162 L HA 0.493 4.833 4.340 0.000 0.000 0.281 162 L C -0.435 176.325 176.870 -0.184 0.000 1.024 162 L CA 0.140 54.866 54.840 -0.191 0.000 0.810 162 L CB 1.713 43.598 42.059 -0.289 0.000 1.240 162 L HN 0.842 nan 8.230 nan 0.000 0.427 163 D N 2.700 122.984 120.400 -0.193 0.000 2.403 163 D HA 0.178 4.818 4.640 0.000 0.000 0.280 163 D C 0.315 176.540 176.300 -0.125 0.000 1.091 163 D CA 0.190 54.113 54.000 -0.129 0.000 0.884 163 D CB 1.009 41.765 40.800 -0.074 0.000 1.427 163 D HN 0.454 nan 8.370 nan 0.000 0.504 164 R N -0.494 119.912 120.500 -0.156 0.000 2.960 164 R HA 0.499 4.839 4.340 0.000 0.000 0.249 164 R C -0.853 175.352 176.300 -0.159 0.000 1.192 164 R CA -0.762 55.312 56.100 -0.044 0.000 1.035 164 R CB 1.354 31.669 30.300 0.026 0.000 1.234 164 R HN -0.137 nan 8.270 nan 0.000 0.493 165 W N 0.120 121.371 121.300 -0.083 0.000 2.767 165 W HA 0.345 5.005 4.660 0.000 0.000 0.375 165 W C 0.164 176.663 176.519 -0.034 0.000 1.461 165 W CA -0.509 56.800 57.345 -0.060 0.000 1.415 165 W CB 0.342 29.790 29.460 -0.019 0.000 1.581 165 W HN 0.134 nan 8.180 nan 0.000 0.672 166 E N 1.176 121.546 120.200 0.283 0.000 2.331 166 E HA 0.132 4.482 4.350 0.000 0.000 0.272 166 E C -1.733 174.968 176.600 0.168 0.000 1.036 166 E CA -1.326 55.197 56.400 0.205 0.000 0.864 166 E CB 1.066 30.904 29.700 0.229 0.000 1.035 166 E HN 0.036 nan 8.360 nan 0.000 0.408 167 P HA 0.034 nan 4.420 nan 0.000 0.261 167 P C 0.567 177.918 177.300 0.085 0.000 1.268 167 P CA 0.238 63.404 63.100 0.111 0.000 0.833 167 P CB 0.404 32.159 31.700 0.092 0.000 1.231 168 E N 0.820 121.069 120.200 0.082 0.000 2.418 168 E HA -0.077 4.273 4.350 0.000 0.000 0.197 168 E C 1.381 178.001 176.600 0.033 0.000 1.026 168 E CA 0.733 57.167 56.400 0.057 0.000 0.862 168 E CB -0.766 28.970 29.700 0.059 0.000 0.799 168 E HN 0.307 nan 8.360 nan 0.000 0.518 169 L N -1.253 119.980 121.223 0.017 0.000 2.551 169 L HA 0.279 4.619 4.340 0.000 0.000 0.228 169 L C 1.583 178.447 176.870 -0.011 0.000 1.153 169 L CA 1.324 56.139 54.840 -0.041 0.000 0.851 169 L CB -0.528 41.433 42.059 -0.163 0.000 0.959 169 L HN 0.001 nan 8.230 nan 0.000 0.451 170 G N -0.326 108.491 108.800 0.027 0.000 4.125 170 G HA2 0.160 4.120 3.960 0.000 0.000 0.301 170 G HA3 0.160 4.120 3.960 0.000 0.000 0.301 170 G C 0.870 175.790 174.900 0.033 0.000 1.273 170 G CA 0.046 45.171 45.100 0.041 0.000 1.095 170 G HN 0.463 nan 8.290 nan 0.000 0.582 171 E N 0.698 120.911 120.200 0.020 0.000 2.190 171 E HA 0.278 4.629 4.350 0.000 0.000 0.191 171 E C 1.730 178.339 176.600 0.014 0.000 0.978 171 E CA 0.711 57.122 56.400 0.018 0.000 0.839 171 E CB -0.034 29.674 29.700 0.013 0.000 0.787 171 E HN 0.482 nan 8.360 nan 0.000 0.473 172 A N 0.608 123.433 122.820 0.008 0.000 2.791 172 A HA -0.202 4.118 4.320 0.000 0.000 0.292 172 A C 0.159 177.742 177.584 -0.002 0.000 1.487 172 A CA 0.643 52.683 52.037 0.006 0.000 0.760 172 A CB -2.725 16.291 19.000 0.026 0.000 1.031 172 A HN 0.390 nan 8.150 nan 0.000 0.503 173 I N 0.609 121.175 120.570 -0.007 0.000 2.752 173 I HA 0.110 4.280 4.170 0.000 0.000 0.289 173 I C -1.557 174.547 176.117 -0.022 0.000 1.197 173 I CA -1.248 60.046 61.300 -0.011 0.000 1.432 173 I CB 0.340 38.334 38.000 -0.011 0.000 1.359 173 I HN 0.178 nan 8.210 nan 0.000 0.571 174 P HA -0.020 nan 4.420 nan 0.000 0.262 174 P C 0.068 177.342 177.300 -0.043 0.000 1.182 174 P CA 0.479 63.558 63.100 -0.034 0.000 0.761 174 P CB 0.286 31.971 31.700 -0.025 0.000 0.795 175 N N -0.618 118.045 118.700 -0.062 0.000 2.961 175 N HA -0.190 4.550 4.740 0.000 0.000 0.223 175 N C 0.080 175.557 175.510 -0.056 0.000 0.866 175 N CA 1.191 54.204 53.050 -0.062 0.000 1.030 175 N CB -1.533 36.925 38.487 -0.048 0.000 1.037 175 N HN 0.522 nan 8.380 nan 0.000 0.608 176 D N 1.868 122.239 120.400 -0.048 0.000 2.401 176 D HA 0.074 4.714 4.640 0.000 0.000 0.254 176 D C 0.896 177.165 176.300 -0.052 0.000 1.192 176 D CA 0.527 54.502 54.000 -0.042 0.000 0.885 176 D CB 0.469 41.250 40.800 -0.032 0.000 1.147 176 D HN 0.219 nan 8.370 nan 0.000 0.478 177 E N 2.672 122.843 120.200 -0.048 0.000 2.479 177 E HA 0.026 4.377 4.350 0.000 0.000 0.193 177 E C 0.231 176.802 176.600 -0.047 0.000 1.049 177 E CA -0.087 56.281 56.400 -0.052 0.000 0.870 177 E CB 0.464 30.137 29.700 -0.045 0.000 0.944 177 E HN 0.310 nan 8.360 nan 0.000 0.492 178 R N 1.873 122.347 120.500 -0.043 0.000 2.537 178 R HA -0.023 4.317 4.340 0.000 0.000 0.280 178 R C -0.258 176.006 176.300 -0.060 0.000 1.058 178 R CA 0.229 56.300 56.100 -0.048 0.000 1.057 178 R CB 0.234 30.511 30.300 -0.040 0.000 0.973 178 R HN 0.042 nan 8.270 nan 0.000 0.438 179 D N 0.073 120.426 120.400 -0.078 0.000 2.835 179 D HA -0.144 4.496 4.640 0.000 0.000 0.230 179 D C -0.223 176.032 176.300 -0.075 0.000 1.130 179 D CA 1.729 55.669 54.000 -0.100 0.000 0.738 179 D CB -1.268 39.465 40.800 -0.111 0.000 1.090 179 D HN 0.743 nan 8.370 nan 0.000 0.433 180 T N -3.922 110.593 114.554 -0.065 0.000 2.930 180 T HA 0.753 5.104 4.350 0.000 0.000 0.290 180 T C 0.064 174.730 174.700 -0.058 0.000 1.052 180 T CA -0.418 61.639 62.100 -0.073 0.000 1.017 180 T CB 3.456 72.279 68.868 -0.075 0.000 1.137 180 T HN 0.033 nan 8.240 nan 0.000 0.511 181 T N 0.143 114.648 114.554 -0.083 0.000 2.778 181 T HA 0.678 5.028 4.350 0.000 0.000 0.293 181 T C -1.306 173.392 174.700 -0.003 0.000 1.144 181 T CA -0.913 61.167 62.100 -0.033 0.000 1.010 181 T CB 1.438 70.306 68.868 0.001 0.000 1.325 181 T HN 0.741 nan 8.240 nan 0.000 0.515 182 M N 1.977 121.610 119.600 0.055 0.000 2.508 182 M HA 0.382 4.862 4.480 0.000 0.000 0.327 182 M C -1.816 174.581 176.300 0.163 0.000 1.160 182 M CA -2.165 53.211 55.300 0.127 0.000 0.980 182 M CB 2.210 34.862 32.600 0.087 0.000 1.693 182 M HN 0.369 nan 8.290 nan 0.000 0.452 183 P HA -0.195 nan 4.420 nan 0.000 0.216 183 P C 0.979 178.337 177.300 0.098 0.000 1.153 183 P CA 1.785 64.995 63.100 0.184 0.000 0.858 183 P CB 0.018 31.794 31.700 0.128 0.000 0.789 184 A N -0.404 122.462 122.820 0.077 0.000 1.902 184 A HA -0.129 4.191 4.320 0.000 0.000 0.217 184 A C 2.298 179.902 177.584 0.033 0.000 1.181 184 A CA 2.199 54.261 52.037 0.042 0.000 0.623 184 A CB -1.553 17.469 19.000 0.037 0.000 0.818 184 A HN 0.212 nan 8.150 nan 0.000 0.443 185 A N -0.956 121.889 122.820 0.043 0.000 1.854 185 A HA -0.034 4.286 4.320 0.000 0.000 0.214 185 A C 2.166 179.768 177.584 0.031 0.000 1.192 185 A CA 2.164 54.214 52.037 0.022 0.000 0.611 185 A CB -0.562 18.449 19.000 0.017 0.000 0.832 185 A HN 0.575 nan 8.150 nan 0.000 0.442 186 M N 0.707 120.352 119.600 0.075 0.000 2.106 186 M HA -0.148 4.332 4.480 0.000 0.000 0.259 186 M C 2.018 178.354 176.300 0.060 0.000 1.068 186 M CA 1.938 57.297 55.300 0.098 0.000 1.100 186 M CB -0.734 31.986 32.600 0.201 0.000 1.351 186 M HN 0.382 nan 8.290 nan 0.000 0.404 187 A N -1.608 121.236 122.820 0.040 0.000 1.872 187 A HA -0.085 4.235 4.320 0.000 0.000 0.214 187 A C 2.210 179.797 177.584 0.006 0.000 1.187 187 A CA 2.031 54.074 52.037 0.010 0.000 0.614 187 A CB -1.313 17.679 19.000 -0.014 0.000 0.826 187 A HN 0.544 nan 8.150 nan 0.000 0.442 188 T N -0.207 114.348 114.554 0.001 0.000 2.759 188 T HA -0.114 4.236 4.350 0.000 0.000 0.269 188 T C 1.965 176.656 174.700 -0.016 0.000 1.042 188 T CA 1.980 64.073 62.100 -0.011 0.000 1.140 188 T CB -0.383 68.472 68.868 -0.021 0.000 0.864 188 T HN 0.541 nan 8.240 nan 0.000 0.455 189 T N 1.965 116.513 114.554 -0.011 0.000 2.732 189 T HA 0.042 4.392 4.350 0.000 0.000 0.261 189 T C 1.877 176.584 174.700 0.013 0.000 1.040 189 T CA 0.668 62.758 62.100 -0.016 0.000 1.145 189 T CB -0.453 68.406 68.868 -0.016 0.000 0.866 189 T HN 0.135 nan 8.240 nan 0.000 0.427 190 L N 1.666 122.909 121.223 0.033 0.000 2.081 190 L HA -0.091 4.249 4.340 0.000 0.000 0.212 190 L C 2.441 179.335 176.870 0.041 0.000 1.080 190 L CA 1.832 56.700 54.840 0.048 0.000 0.754 190 L CB -0.493 41.595 42.059 0.048 0.000 0.893 190 L HN 0.112 nan 8.230 nan 0.000 0.433 191 R N -0.539 119.977 120.500 0.025 0.000 2.075 191 R HA -0.169 4.172 4.340 0.000 0.000 0.232 191 R C 2.317 178.627 176.300 0.017 0.000 1.126 191 R CA 1.660 57.773 56.100 0.022 0.000 0.963 191 R CB -0.152 30.155 30.300 0.011 0.000 0.858 191 R HN 0.353 nan 8.270 nan 0.000 0.435 192 K N 0.072 120.475 120.400 0.006 0.000 2.097 192 K HA -0.130 4.190 4.320 0.000 0.000 0.206 192 K C 1.995 178.607 176.600 0.020 0.000 1.049 192 K CA 1.031 57.317 56.287 -0.001 0.000 0.933 192 K CB -0.093 32.390 32.500 -0.028 0.000 0.717 192 K HN 0.094 nan 8.250 nan 0.000 0.442 193 L N 0.855 122.101 121.223 0.039 0.000 2.046 193 L HA -0.140 4.200 4.340 0.000 0.000 0.208 193 L C 2.011 178.918 176.870 0.061 0.000 1.077 193 L CA 1.643 56.526 54.840 0.072 0.000 0.747 193 L CB -0.585 41.535 42.059 0.101 0.000 0.896 193 L HN 0.189 nan 8.230 nan 0.000 0.432 194 L N -2.594 118.660 121.223 0.052 0.000 2.375 194 L HA -0.036 4.304 4.340 0.000 0.000 0.215 194 L C 1.833 178.718 176.870 0.026 0.000 1.108 194 L CA 0.769 55.637 54.840 0.046 0.000 0.830 194 L CB -0.190 41.904 42.059 0.059 0.000 0.959 194 L HN 0.231 nan 8.230 nan 0.000 0.457 195 T N -1.559 113.008 114.554 0.021 0.000 3.010 195 T HA 0.208 4.558 4.350 0.000 0.000 0.253 195 T C 0.845 175.548 174.700 0.005 0.000 0.939 195 T CA 0.304 62.409 62.100 0.009 0.000 0.910 195 T CB 0.511 69.385 68.868 0.010 0.000 1.226 195 T HN 0.325 nan 8.240 nan 0.000 0.508 196 G N 0.458 109.264 108.800 0.009 0.000 2.563 196 G HA2 0.344 4.304 3.960 0.000 0.000 0.283 196 G HA3 0.344 4.304 3.960 0.000 0.000 0.283 196 G C 0.176 175.081 174.900 0.009 0.000 1.309 196 G CA -0.185 44.919 45.100 0.006 0.000 1.022 196 G HN 0.171 nan 8.290 nan 0.000 0.501 197 E N -1.058 119.147 120.200 0.008 0.000 2.465 197 E HA 0.096 4.446 4.350 0.000 0.000 0.191 197 E C 2.062 178.676 176.600 0.023 0.000 1.053 197 E CA -0.302 56.105 56.400 0.012 0.000 0.869 197 E CB 0.058 29.762 29.700 0.007 0.000 0.977 197 E HN 0.296 nan 8.360 nan 0.000 0.483 198 L N -0.147 121.094 121.223 0.030 0.000 2.017 198 L HA 0.010 4.350 4.340 0.000 0.000 0.208 198 L C 0.167 177.083 176.870 0.076 0.000 1.073 198 L CA 1.407 56.280 54.840 0.054 0.000 0.745 198 L CB -0.079 42.014 42.059 0.056 0.000 0.894 198 L HN 0.098 nan 8.230 nan 0.000 0.432 199 L N -1.317 119.946 121.223 0.065 0.000 2.334 199 L HA 0.361 4.701 4.340 0.000 0.000 0.270 199 L C 0.606 177.493 176.870 0.028 0.000 1.018 199 L CA -0.377 54.496 54.840 0.056 0.000 0.811 199 L CB 0.969 43.063 42.059 0.058 0.000 1.271 199 L HN 0.191 nan 8.230 nan 0.000 0.443 200 T N -1.065 113.499 114.554 0.018 0.000 2.860 200 T HA 0.256 4.606 4.350 0.000 0.000 0.299 200 T C 1.456 176.152 174.700 -0.008 0.000 1.045 200 T CA -0.343 61.759 62.100 0.003 0.000 1.071 200 T CB 0.341 69.208 68.868 -0.002 0.000 0.985 200 T HN 0.469 nan 8.240 nan 0.000 0.537 201 L N 0.737 121.952 121.223 -0.015 0.000 2.131 201 L HA 0.171 4.511 4.340 0.000 0.000 0.210 201 L C 2.777 179.623 176.870 -0.040 0.000 1.092 201 L CA 1.709 56.534 54.840 -0.025 0.000 0.759 201 L CB -1.849 40.194 42.059 -0.026 0.000 0.903 201 L HN 0.779 nan 8.230 nan 0.000 0.435 202 A N -0.269 122.526 122.820 -0.042 0.000 1.940 202 A HA -0.167 4.153 4.320 0.000 0.000 0.219 202 A C 2.475 180.007 177.584 -0.086 0.000 1.176 202 A CA 2.109 54.109 52.037 -0.062 0.000 0.631 202 A CB -0.929 18.039 19.000 -0.053 0.000 0.814 202 A HN 0.551 nan 8.150 nan 0.000 0.446 203 S N -0.824 114.839 115.700 -0.062 0.000 2.377 203 S HA -0.070 4.400 4.470 0.000 0.000 0.223 203 S C 2.068 176.633 174.600 -0.060 0.000 1.030 203 S CA 0.858 59.019 58.200 -0.065 0.000 0.970 203 S CB -0.260 62.930 63.200 -0.018 0.000 0.830 203 S HN 0.610 nan 8.310 nan 0.000 0.473 204 R N 1.015 121.497 120.500 -0.031 0.000 2.096 204 R HA -0.165 4.175 4.340 0.000 0.000 0.240 204 R C 2.504 178.778 176.300 -0.043 0.000 1.139 204 R CA 1.582 57.673 56.100 -0.016 0.000 0.952 204 R CB -0.445 29.850 30.300 -0.008 0.000 0.854 204 R HN 0.288 nan 8.270 nan 0.000 0.436 205 Q N 1.090 120.847 119.800 -0.072 0.000 2.050 205 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 205 Q C 2.073 177.975 176.000 -0.163 0.000 0.980 205 Q CA 1.867 57.615 55.803 -0.093 0.000 0.840 205 Q CB -0.186 28.496 28.738 -0.093 0.000 0.898 205 Q HN 0.182 nan 8.270 nan 0.000 0.424 206 Q N -0.551 119.093 119.800 -0.260 0.000 2.084 206 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 206 Q C 1.800 177.459 176.000 -0.569 0.000 0.978 206 Q CA 1.441 56.917 55.803 -0.544 0.000 0.844 206 Q CB -0.582 27.756 28.738 -0.667 0.000 0.898 206 Q HN 0.450 nan 8.270 nan 0.000 0.426 207 L N -0.008 121.083 121.223 -0.219 0.000 1.994 207 L HA -0.090 4.250 4.340 0.000 0.000 0.208 207 L C 2.264 179.197 176.870 0.105 0.000 1.071 207 L CA 1.845 56.724 54.840 0.065 0.000 0.745 207 L CB -0.822 41.303 42.059 0.110 0.000 0.892 207 L HN 0.487 nan 8.230 nan 0.000 0.431 208 I N -0.909 119.693 120.570 0.054 0.000 2.315 208 I HA -0.275 3.895 4.170 0.000 0.000 0.248 208 I C 1.752 177.939 176.117 0.118 0.000 1.117 208 I CA 1.305 62.675 61.300 0.118 0.000 1.404 208 I CB -0.204 37.877 38.000 0.135 0.000 1.071 208 I HN 0.321 nan 8.210 nan 0.000 0.419 209 D N 0.128 120.534 120.400 0.010 0.000 2.182 209 D HA -0.215 4.425 4.640 0.000 0.000 0.201 209 D C 1.815 178.158 176.300 0.071 0.000 0.986 209 D CA 1.071 55.067 54.000 -0.007 0.000 0.847 209 D CB -0.202 40.507 40.800 -0.152 0.000 0.942 209 D HN 0.449 nan 8.370 nan 0.000 0.467 210 W N 0.552 121.866 121.300 0.023 0.000 2.409 210 W HA 0.069 4.729 4.660 0.000 0.000 0.299 210 W C 2.324 178.839 176.519 -0.006 0.000 1.203 210 W CA 0.360 57.706 57.345 0.002 0.000 1.298 210 W CB -0.885 28.570 29.460 -0.008 0.000 1.127 210 W HN 0.064 nan 8.180 nan 0.000 0.528 211 M N -0.112 119.631 119.600 0.238 0.000 2.086 211 M HA -0.216 4.264 4.480 0.000 0.000 0.261 211 M C 1.972 178.299 176.300 0.045 0.000 1.067 211 M CA 1.977 57.345 55.300 0.115 0.000 1.116 211 M CB -0.950 31.709 32.600 0.098 0.000 1.348 211 M HN -0.052 nan 8.290 nan 0.000 0.407 212 E N 0.708 120.926 120.200 0.031 0.000 2.171 212 E HA -0.212 4.138 4.350 0.000 0.000 0.197 212 E C 1.485 178.071 176.600 -0.023 0.000 0.997 212 E CA 1.414 57.774 56.400 -0.067 0.000 0.810 212 E CB 0.021 29.702 29.700 -0.031 0.000 0.738 212 E HN 0.512 nan 8.360 nan 0.000 0.467 213 A N 0.858 123.708 122.820 0.049 0.000 2.278 213 A HA -0.006 4.315 4.320 0.000 0.000 0.212 213 A C 0.355 177.962 177.584 0.039 0.000 1.213 213 A CA 0.029 52.099 52.037 0.056 0.000 0.840 213 A CB -0.046 19.020 19.000 0.111 0.000 0.866 213 A HN 0.219 nan 8.150 nan 0.000 0.489 214 D N 0.766 121.178 120.400 0.021 0.000 2.570 214 D HA -0.027 4.613 4.640 0.000 0.000 0.243 214 D C 0.813 177.115 176.300 0.002 0.000 1.171 214 D CA 0.439 54.443 54.000 0.007 0.000 0.879 214 D CB 0.658 41.453 40.800 -0.009 0.000 1.143 214 D HN 0.076 nan 8.370 nan 0.000 0.511 215 K N 2.672 123.079 120.400 0.011 0.000 2.356 215 K HA 0.089 4.409 4.320 0.000 0.000 0.195 215 K C 0.712 177.322 176.600 0.017 0.000 1.037 215 K CA 0.090 56.386 56.287 0.014 0.000 1.014 215 K CB 0.287 32.800 32.500 0.021 0.000 0.815 215 K HN 0.264 nan 8.250 nan 0.000 0.507 216 V N 0.200 120.125 119.914 0.019 0.000 4.219 216 V HA 0.405 4.525 4.120 0.000 0.000 0.275 216 V C 1.163 177.255 176.094 -0.004 0.000 1.240 216 V CA -0.080 62.229 62.300 0.015 0.000 0.821 216 V CB 0.364 32.203 31.823 0.027 0.000 1.250 216 V HN 0.241 nan 8.190 nan 0.000 0.428 217 A N -0.701 122.113 122.820 -0.010 0.000 2.910 217 A HA -0.227 4.093 4.320 0.000 0.000 0.267 217 A C 1.766 179.334 177.584 -0.026 0.000 1.310 217 A CA 1.669 53.693 52.037 -0.021 0.000 0.934 217 A CB -2.156 16.829 19.000 -0.025 0.000 1.057 217 A HN 1.659 nan 8.150 nan 0.000 0.742 218 G N -0.028 108.759 108.800 -0.021 0.000 2.459 218 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 218 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 218 G C -0.202 174.681 174.900 -0.028 0.000 1.183 218 G CA 1.482 46.567 45.100 -0.024 0.000 0.776 218 G HN 0.610 nan 8.290 nan 0.000 0.552 219 P HA 0.104 nan 4.420 nan 0.000 0.234 219 P C 0.744 178.027 177.300 -0.028 0.000 1.167 219 P CA 0.238 63.324 63.100 -0.025 0.000 0.763 219 P CB 0.219 31.907 31.700 -0.020 0.000 0.835 220 L N -1.561 119.644 121.223 -0.031 0.000 2.657 220 L HA 0.140 4.480 4.340 0.000 0.000 0.152 220 L C 2.009 178.856 176.870 -0.039 0.000 1.773 220 L CA -0.007 54.814 54.840 -0.032 0.000 3.024 220 L CB -1.679 40.360 42.059 -0.033 0.000 3.023 220 L HN -0.229 nan 8.230 nan 0.000 0.780 221 L N 0.185 121.384 121.223 -0.040 0.000 2.089 221 L HA -0.179 4.161 4.340 0.000 0.000 0.213 221 L C 2.672 179.501 176.870 -0.069 0.000 1.079 221 L CA 1.629 56.442 54.840 -0.046 0.000 0.758 221 L CB -0.792 41.247 42.059 -0.035 0.000 0.891 221 L HN 0.408 nan 8.230 nan 0.000 0.433 222 R N -1.120 119.341 120.500 -0.064 0.000 2.120 222 R HA -0.114 4.226 4.340 0.000 0.000 0.234 222 R C 2.252 178.506 176.300 -0.077 0.000 1.123 222 R CA 1.351 57.407 56.100 -0.073 0.000 0.975 222 R CB -0.420 29.844 30.300 -0.060 0.000 0.866 222 R HN 0.551 nan 8.270 nan 0.000 0.446 223 S N -0.353 115.307 115.700 -0.066 0.000 2.555 223 S HA 0.048 4.518 4.470 0.000 0.000 0.230 223 S C 1.531 176.081 174.600 -0.083 0.000 0.978 223 S CA 0.700 58.861 58.200 -0.064 0.000 0.934 223 S CB 0.470 63.641 63.200 -0.048 0.000 0.766 223 S HN 0.305 nan 8.310 nan 0.000 0.533 224 A N 0.064 122.820 122.820 -0.107 0.000 2.470 224 A HA 0.605 4.926 4.320 0.000 0.000 0.251 224 A C 0.187 177.633 177.584 -0.230 0.000 1.245 224 A CA -0.432 51.520 52.037 -0.141 0.000 0.932 224 A CB -0.006 18.921 19.000 -0.121 0.000 1.037 224 A HN 0.477 nan 8.150 nan 0.000 0.522 225 L N 1.795 122.885 121.223 -0.222 0.000 2.275 225 L HA 0.529 4.869 4.340 0.000 0.000 0.288 225 L C -2.408 174.311 176.870 -0.251 0.000 1.046 225 L CA -1.807 52.841 54.840 -0.320 0.000 0.805 225 L CB 1.197 43.130 42.059 -0.211 0.000 1.193 225 L HN 0.024 nan 8.230 nan 0.000 0.426 226 P HA 0.323 nan 4.420 nan 0.000 0.274 226 P C -1.115 176.208 177.300 0.038 0.000 1.246 226 P CA -0.598 62.427 63.100 -0.125 0.000 0.795 226 P CB 0.600 32.241 31.700 -0.098 0.000 1.006 227 A N 0.702 123.558 122.820 0.061 0.000 2.483 227 A HA 0.450 4.770 4.320 0.000 0.000 0.238 227 A C 1.414 179.090 177.584 0.153 0.000 1.070 227 A CA 0.735 52.822 52.037 0.083 0.000 0.770 227 A CB -1.243 17.784 19.000 0.044 0.000 1.008 227 A HN 0.900 nan 8.150 nan 0.000 0.497 228 G N 0.089 108.962 108.800 0.122 0.000 2.234 228 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 228 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 228 G C -0.055 174.882 174.900 0.061 0.000 0.997 228 G CA 0.181 45.326 45.100 0.075 0.000 0.623 228 G HN 0.759 nan 8.290 nan 0.000 0.514 229 W N 0.741 122.005 121.300 -0.060 0.000 2.261 229 W HA 0.693 5.353 4.660 0.000 0.000 0.323 229 W C 0.451 176.971 176.519 0.001 0.000 1.243 229 W CA -0.894 56.408 57.345 -0.072 0.000 1.210 229 W CB 0.376 29.750 29.460 -0.144 0.000 1.149 229 W HN 0.140 nan 8.180 nan 0.000 0.562 230 F N 5.500 125.500 119.950 0.084 0.000 2.396 230 F HA 0.585 5.113 4.527 0.000 0.000 0.343 230 F C -0.501 175.361 175.800 0.103 0.000 1.104 230 F CA -0.947 57.090 58.000 0.061 0.000 1.161 230 F CB 0.302 39.307 39.000 0.008 0.000 1.146 230 F HN 0.181 nan 8.300 nan 0.000 0.522 231 I N 5.495 125.597 120.570 -0.780 0.000 2.610 231 I HA 0.607 4.777 4.170 0.000 0.000 0.289 231 I C -1.681 174.014 176.117 -0.703 0.000 1.163 231 I CA -0.551 60.412 61.300 -0.562 0.000 1.044 231 I CB 1.456 39.341 38.000 -0.192 0.000 1.251 231 I HN 0.780 nan 8.210 nan 0.000 0.424 232 A N 5.956 128.513 122.820 -0.439 0.000 2.304 232 A HA 0.787 5.107 4.320 0.000 0.000 0.314 232 A C -1.370 176.188 177.584 -0.044 0.000 1.187 232 A CA -0.363 51.567 52.037 -0.178 0.000 0.810 232 A CB 0.753 19.772 19.000 0.032 0.000 1.183 232 A HN 0.722 nan 8.150 nan 0.000 0.487 233 D N 1.017 121.395 120.400 -0.037 0.000 2.596 233 D HA 0.671 5.311 4.640 0.000 0.000 0.262 233 D C -1.074 175.219 176.300 -0.012 0.000 1.210 233 D CA -0.660 53.327 54.000 -0.021 0.000 0.873 233 D CB 1.319 42.095 40.800 -0.041 0.000 1.408 233 D HN 0.260 nan 8.370 nan 0.000 0.441 234 K N 0.005 120.395 120.400 -0.017 0.000 2.565 234 K HA 0.536 4.856 4.320 0.000 0.000 0.249 234 K C -1.121 175.464 176.600 -0.025 0.000 0.958 234 K CA -0.381 55.895 56.287 -0.018 0.000 0.806 234 K CB 1.648 34.139 32.500 -0.015 0.000 1.194 234 K HN 0.586 nan 8.250 nan 0.000 0.434 235 S N 1.281 116.970 115.700 -0.019 0.000 2.713 235 S HA 0.888 5.358 4.470 0.000 0.000 0.283 235 S C 0.154 174.764 174.600 0.016 0.000 1.161 235 S CA -0.546 57.645 58.200 -0.016 0.000 0.999 235 S CB 1.635 64.824 63.200 -0.018 0.000 1.039 235 S HN 0.713 nan 8.310 nan 0.000 0.548 236 G N -0.758 108.063 108.800 0.036 0.000 2.701 236 G HA2 0.709 4.669 3.960 0.000 0.000 0.300 236 G HA3 0.709 4.669 3.960 0.000 0.000 0.300 236 G C -1.173 173.771 174.900 0.073 0.000 1.410 236 G CA -0.607 44.543 45.100 0.083 0.000 1.014 236 G HN 1.093 nan 8.290 nan 0.000 0.509 237 A N 0.321 123.178 122.820 0.060 0.000 2.413 237 A HA 1.048 5.368 4.320 0.000 0.000 0.307 237 A C 0.204 177.823 177.584 0.059 0.000 1.087 237 A CA -0.117 51.947 52.037 0.044 0.000 0.750 237 A CB 2.076 21.074 19.000 -0.004 0.000 1.296 237 A HN 1.946 nan 8.150 nan 0.000 0.423 238 G N -0.345 108.489 108.800 0.056 0.000 2.721 238 G HA2 0.540 4.500 3.960 0.000 0.000 0.296 238 G HA3 0.540 4.500 3.960 0.000 0.000 0.296 238 G C -1.163 173.763 174.900 0.043 0.000 1.383 238 G CA -0.510 44.624 45.100 0.056 0.000 0.788 238 G HN 0.742 nan 8.290 nan 0.000 0.500 239 E N -0.386 119.838 120.200 0.039 0.000 2.392 239 E HA 0.488 4.838 4.350 0.000 0.000 0.256 239 E C 0.421 177.042 176.600 0.036 0.000 1.145 239 E CA -0.056 56.363 56.400 0.032 0.000 0.929 239 E CB 0.295 30.011 29.700 0.027 0.000 0.998 239 E HN 0.478 nan 8.360 nan 0.000 0.442 240 R N 1.339 121.858 120.500 0.031 0.000 3.264 240 R HA -0.226 4.114 4.340 0.000 0.000 0.251 240 R C 0.714 177.042 176.300 0.046 0.000 0.971 240 R CA 0.442 56.562 56.100 0.033 0.000 0.658 240 R CB -2.371 27.947 30.300 0.030 0.000 1.095 240 R HN 0.929 nan 8.270 nan 0.000 0.443 241 G N -0.591 108.236 108.800 0.044 0.000 2.187 241 G HA2 -0.399 3.561 3.960 0.000 0.000 0.261 241 G HA3 -0.399 3.561 3.960 0.000 0.000 0.261 241 G C 0.172 175.116 174.900 0.073 0.000 1.000 241 G CA 0.525 45.656 45.100 0.052 0.000 0.718 241 G HN 0.485 nan 8.290 nan 0.000 0.519 242 S N -0.529 115.219 115.700 0.079 0.000 2.549 242 S HA 0.618 5.088 4.470 0.000 0.000 0.283 242 S C 0.479 175.141 174.600 0.103 0.000 1.320 242 S CA 0.296 58.561 58.200 0.109 0.000 1.058 242 S CB 1.565 64.828 63.200 0.105 0.000 0.882 242 S HN 0.785 nan 8.310 nan 0.000 0.498 243 R N 0.482 121.060 120.500 0.129 0.000 2.664 243 R HA 0.671 5.011 4.340 0.000 0.000 0.266 243 R C -0.642 175.730 176.300 0.119 0.000 1.046 243 R CA 0.026 56.185 56.100 0.099 0.000 0.885 243 R CB 1.462 31.797 30.300 0.057 0.000 1.254 243 R HN 0.869 nan 8.270 nan 0.000 0.465 244 G N 1.623 110.458 108.800 0.057 0.000 2.451 244 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 244 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 244 G C -1.903 172.910 174.900 -0.146 0.000 1.427 244 G CA -0.314 44.743 45.100 -0.071 0.000 0.792 244 G HN 0.683 nan 8.290 nan 0.000 0.498 245 I N 0.012 120.392 120.570 -0.318 0.000 2.785 245 I HA 0.620 4.790 4.170 0.000 0.000 0.293 245 I C -1.269 174.682 176.117 -0.277 0.000 1.446 245 I CA -1.292 59.881 61.300 -0.211 0.000 1.028 245 I CB 2.093 40.017 38.000 -0.126 0.000 1.349 245 I HN 0.784 nan 8.210 nan 0.000 0.438 246 I N 4.310 124.782 120.570 -0.162 0.000 2.740 246 I HA 1.024 5.194 4.170 0.000 0.000 0.303 246 I C -0.828 175.257 176.117 -0.054 0.000 1.044 246 I CA -0.504 60.724 61.300 -0.120 0.000 1.064 246 I CB 1.997 39.959 38.000 -0.064 0.000 1.249 246 I HN 0.671 nan 8.210 nan 0.000 0.433 247 A N 3.372 126.176 122.820 -0.027 0.000 2.594 247 A HA 0.835 5.155 4.320 0.000 0.000 0.296 247 A C -1.316 176.308 177.584 0.065 0.000 1.061 247 A CA -0.412 51.633 52.037 0.014 0.000 0.689 247 A CB 1.377 20.380 19.000 0.004 0.000 1.280 247 A HN 1.321 nan 8.150 nan 0.000 0.406 248 A N 1.696 124.584 122.820 0.115 0.000 2.271 248 A HA 0.791 5.111 4.320 0.000 0.000 0.317 248 A C -0.291 177.455 177.584 0.271 0.000 1.245 248 A CA -0.288 51.871 52.037 0.202 0.000 0.857 248 A CB 0.147 19.291 19.000 0.241 0.000 1.175 248 A HN 2.112 nan 8.150 nan 0.000 0.512 249 L N 0.500 121.922 121.223 0.332 0.000 2.409 249 L HA 1.090 5.430 4.340 0.000 0.000 0.255 249 L C -0.265 176.872 176.870 0.444 0.000 1.027 249 L CA -0.678 54.389 54.840 0.378 0.000 0.834 249 L CB 2.169 44.394 42.059 0.278 0.000 1.426 249 L HN 1.079 nan 8.230 nan 0.000 0.411 250 G N 0.290 109.291 108.800 0.334 0.000 2.489 250 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 250 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 250 G C -3.456 171.104 174.900 -0.566 0.000 1.487 250 G CA -0.802 44.280 45.100 -0.030 0.000 0.795 250 G HN 0.481 nan 8.290 nan 0.000 0.513 251 P HA 0.382 nan 4.420 nan 0.000 0.276 251 P C -0.748 176.105 177.300 -0.745 0.000 1.252 251 P CA -0.007 62.046 63.100 -1.746 0.000 0.802 251 P CB 0.634 31.334 31.700 -1.667 0.000 1.035 252 D N 0.008 120.058 120.400 -0.583 0.000 2.835 252 D HA -0.154 4.486 4.640 0.000 0.000 0.230 252 D C 1.012 177.202 176.300 -0.182 0.000 1.130 252 D CA 1.680 55.503 54.000 -0.296 0.000 0.738 252 D CB -2.016 38.634 40.800 -0.249 0.000 1.090 252 D HN 0.841 nan 8.370 nan 0.000 0.433 253 G N -0.528 108.197 108.800 -0.125 0.000 2.175 253 G HA2 -0.382 3.578 3.960 0.000 0.000 0.265 253 G HA3 -0.382 3.578 3.960 0.000 0.000 0.265 253 G C 0.252 175.128 174.900 -0.040 0.000 0.979 253 G CA 1.123 46.225 45.100 0.003 0.000 0.663 253 G HN 0.519 nan 8.290 nan 0.000 0.533 254 K N 0.770 121.094 120.400 -0.127 0.000 2.316 254 K HA 0.526 4.847 4.320 0.000 0.000 0.251 254 K C -2.709 173.801 176.600 -0.151 0.000 0.934 254 K CA -2.118 54.009 56.287 -0.266 0.000 0.802 254 K CB 3.111 35.489 32.500 -0.204 0.000 1.171 254 K HN -0.001 nan 8.250 nan 0.000 0.426 255 P HA 0.095 nan 4.420 nan 0.000 0.282 255 P C -0.307 177.045 177.300 0.086 0.000 1.249 255 P CA -0.308 62.859 63.100 0.111 0.000 0.806 255 P CB 1.359 33.154 31.700 0.159 0.000 0.984 256 S N 1.238 117.069 115.700 0.217 0.000 2.661 256 S HA 0.279 4.749 4.470 0.000 0.000 0.275 256 S C 0.525 175.250 174.600 0.209 0.000 1.075 256 S CA -0.425 57.893 58.200 0.197 0.000 1.251 256 S CB 0.364 63.702 63.200 0.229 0.000 1.167 256 S HN 0.364 nan 8.310 nan 0.000 0.648 257 R N 0.062 120.734 120.500 0.285 0.000 2.771 257 R HA 0.678 5.018 4.340 0.000 0.000 0.274 257 R C -1.707 174.692 176.300 0.164 0.000 0.987 257 R CA -0.635 55.572 56.100 0.178 0.000 0.908 257 R CB 1.871 32.243 30.300 0.121 0.000 1.213 257 R HN 0.180 nan 8.270 nan 0.000 0.468 258 I N 1.729 122.344 120.570 0.074 0.000 2.412 258 I HA 0.363 4.533 4.170 0.000 0.000 0.296 258 I C -0.680 175.424 176.117 -0.021 0.000 0.987 258 I CA -0.821 60.506 61.300 0.045 0.000 1.180 258 I CB 2.053 40.067 38.000 0.023 0.000 1.340 258 I HN 0.158 nan 8.210 nan 0.000 0.455 259 V N 6.994 126.885 119.914 -0.039 0.000 2.540 259 V HA 0.494 4.614 4.120 0.000 0.000 0.302 259 V C -0.420 175.559 176.094 -0.191 0.000 1.035 259 V CA -0.671 61.538 62.300 -0.152 0.000 0.873 259 V CB 2.083 33.864 31.823 -0.070 0.000 0.992 259 V HN 0.365 nan 8.190 nan 0.000 0.428 260 V N 6.215 125.949 119.914 -0.300 0.000 2.588 260 V HA 0.606 4.726 4.120 0.000 0.000 0.304 260 V C -0.512 175.355 176.094 -0.377 0.000 1.042 260 V CA -0.398 61.718 62.300 -0.306 0.000 0.877 260 V CB 1.949 33.655 31.823 -0.195 0.000 0.996 260 V HN 0.714 nan 8.190 nan 0.000 0.425 261 I N 4.874 125.171 120.570 -0.456 0.000 2.534 261 I HA 0.561 4.731 4.170 0.000 0.000 0.288 261 I C -1.610 174.185 176.117 -0.537 0.000 1.077 261 I CA -0.570 60.535 61.300 -0.324 0.000 1.051 261 I CB 2.254 40.185 38.000 -0.115 0.000 1.234 261 I HN 0.479 nan 8.210 nan 0.000 0.425 262 Y N 2.884 123.024 120.300 -0.266 0.000 2.470 262 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 262 Y C 0.066 175.751 175.900 -0.357 0.000 1.021 262 Y CA -0.786 57.097 58.100 -0.360 0.000 1.025 262 Y CB 2.511 40.584 38.460 -0.645 0.000 1.266 262 Y HN 0.426 nan 8.280 nan 0.000 0.448 263 T N 1.184 115.801 114.554 0.105 0.000 2.909 263 T HA 0.698 5.048 4.350 0.000 0.000 0.299 263 T C -1.376 173.493 174.700 0.282 0.000 1.073 263 T CA -0.359 61.864 62.100 0.205 0.000 0.999 263 T CB 1.604 70.559 68.868 0.145 0.000 1.098 263 T HN 0.686 nan 8.240 nan 0.000 0.477 264 T N 1.377 116.128 114.554 0.328 0.000 2.956 264 T HA 0.626 4.976 4.350 0.000 0.000 0.312 264 T C 0.679 175.462 174.700 0.139 0.000 1.151 264 T CA 0.896 63.121 62.100 0.208 0.000 1.024 264 T CB 0.846 69.830 68.868 0.193 0.000 1.140 264 T HN 1.512 nan 8.240 nan 0.000 0.473 265 G N 2.371 111.226 108.800 0.091 0.000 2.428 265 G HA2 -0.142 3.818 3.960 0.000 0.000 0.199 265 G HA3 -0.142 3.818 3.960 0.000 0.000 0.199 265 G C 0.513 175.446 174.900 0.056 0.000 1.005 265 G CA 0.359 45.497 45.100 0.063 0.000 0.671 265 G HN 1.146 nan 8.290 nan 0.000 0.485 266 S N 0.172 115.912 115.700 0.066 0.000 2.569 266 S HA 0.385 4.855 4.470 0.000 0.000 0.274 266 S C 1.155 175.779 174.600 0.040 0.000 1.353 266 S CA 1.079 59.311 58.200 0.053 0.000 1.023 266 S CB 0.856 64.090 63.200 0.056 0.000 0.876 266 S HN 0.439 nan 8.310 nan 0.000 0.540 267 Q N 1.163 120.982 119.800 0.032 0.000 2.179 267 Q HA 0.329 4.669 4.340 0.000 0.000 0.213 267 Q C 0.245 176.258 176.000 0.021 0.000 0.833 267 Q CA -0.334 55.483 55.803 0.024 0.000 0.990 267 Q CB 0.700 29.451 28.738 0.020 0.000 1.132 267 Q HN 0.704 nan 8.270 nan 0.000 0.493 268 A N 0.935 123.769 122.820 0.024 0.000 2.332 268 A HA 0.336 4.656 4.320 0.000 0.000 0.258 268 A C 0.434 178.028 177.584 0.016 0.000 1.087 268 A CA -0.197 51.851 52.037 0.019 0.000 0.802 268 A CB 0.404 19.417 19.000 0.021 0.000 1.042 268 A HN 0.103 nan 8.150 nan 0.000 0.489 269 T N 1.696 116.256 114.554 0.011 0.000 2.855 269 T HA 0.044 4.394 4.350 0.000 0.000 0.322 269 T C 1.537 176.241 174.700 0.007 0.000 1.088 269 T CA 0.692 62.796 62.100 0.007 0.000 1.104 269 T CB 0.138 69.008 68.868 0.004 0.000 0.996 269 T HN 0.652 nan 8.240 nan 0.000 0.549 270 M N 1.543 121.145 119.600 0.002 0.000 2.080 270 M HA -0.124 4.356 4.480 0.000 0.000 0.260 270 M C 1.665 177.963 176.300 -0.002 0.000 1.068 270 M CA 1.792 57.091 55.300 -0.001 0.000 1.109 270 M CB -0.735 31.859 32.600 -0.010 0.000 1.342 270 M HN 0.549 nan 8.290 nan 0.000 0.405 271 D N 0.036 120.433 120.400 -0.004 0.000 2.133 271 D HA -0.186 4.454 4.640 0.000 0.000 0.195 271 D C 1.955 178.253 176.300 -0.003 0.000 0.997 271 D CA 1.672 55.669 54.000 -0.005 0.000 0.840 271 D CB -0.258 40.539 40.800 -0.005 0.000 0.947 271 D HN 0.592 nan 8.370 nan 0.000 0.452 272 E N -0.007 120.194 120.200 0.001 0.000 2.107 272 E HA -0.062 4.288 4.350 0.000 0.000 0.191 272 E C 2.214 178.818 176.600 0.006 0.000 0.982 272 E CA 0.468 56.870 56.400 0.003 0.000 0.809 272 E CB 0.062 29.766 29.700 0.006 0.000 0.756 272 E HN 0.224 nan 8.360 nan 0.000 0.459 273 R N 0.646 121.152 120.500 0.010 0.000 2.115 273 R HA -0.027 4.313 4.340 0.000 0.000 0.226 273 R C 1.995 178.299 176.300 0.007 0.000 1.100 273 R CA 0.753 56.862 56.100 0.015 0.000 0.980 273 R CB -0.072 30.242 30.300 0.023 0.000 0.875 273 R HN 0.088 nan 8.270 nan 0.000 0.445 274 N N 0.926 119.626 118.700 0.000 0.000 2.058 274 N HA -0.172 4.568 4.740 0.000 0.000 0.191 274 N C 1.640 177.144 175.510 -0.009 0.000 1.037 274 N CA 1.153 54.199 53.050 -0.007 0.000 0.848 274 N CB -0.292 38.189 38.487 -0.011 0.000 1.021 274 N HN 0.140 nan 8.380 nan 0.000 0.422 275 R N 0.692 121.187 120.500 -0.009 0.000 2.103 275 R HA -0.136 4.204 4.340 0.000 0.000 0.242 275 R C 1.745 178.039 176.300 -0.011 0.000 1.142 275 R CA 1.369 57.462 56.100 -0.011 0.000 0.960 275 R CB 0.036 30.330 30.300 -0.010 0.000 0.858 275 R HN 0.282 nan 8.270 nan 0.000 0.439 276 Q N 0.109 119.906 119.800 -0.006 0.000 2.167 276 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 276 Q C 2.092 178.089 176.000 -0.006 0.000 0.970 276 Q CA 0.832 56.632 55.803 -0.006 0.000 0.855 276 Q CB -0.150 28.589 28.738 0.003 0.000 0.911 276 Q HN 0.383 nan 8.270 nan 0.000 0.438 277 I N 0.591 121.159 120.570 -0.003 0.000 2.163 277 I HA -0.192 3.978 4.170 0.000 0.000 0.240 277 I C 2.113 178.226 176.117 -0.006 0.000 1.081 277 I CA 1.228 62.527 61.300 -0.001 0.000 1.353 277 I CB -1.096 36.899 38.000 -0.008 0.000 1.054 277 I HN 0.053 nan 8.210 nan 0.000 0.407 278 A N 0.211 123.021 122.820 -0.016 0.000 1.917 278 A HA -0.248 4.072 4.320 0.000 0.000 0.219 278 A C 2.165 179.733 177.584 -0.027 0.000 1.182 278 A CA 1.874 53.895 52.037 -0.027 0.000 0.633 278 A CB -0.692 18.290 19.000 -0.031 0.000 0.819 278 A HN 0.545 nan 8.150 nan 0.000 0.448 279 E N -0.517 119.669 120.200 -0.022 0.000 2.150 279 E HA -0.084 4.266 4.350 0.000 0.000 0.193 279 E C 1.832 178.421 176.600 -0.019 0.000 0.985 279 E CA 0.884 57.270 56.400 -0.024 0.000 0.814 279 E CB -0.228 29.458 29.700 -0.023 0.000 0.752 279 E HN 0.725 nan 8.360 nan 0.000 0.466 280 I N 0.701 121.263 120.570 -0.014 0.000 2.252 280 I HA -0.167 4.003 4.170 0.000 0.000 0.245 280 I C 2.523 178.660 176.117 0.034 0.000 1.102 280 I CA 1.112 62.408 61.300 -0.008 0.000 1.385 280 I CB -0.541 37.466 38.000 0.010 0.000 1.064 280 I HN 0.154 nan 8.210 nan 0.000 0.414 281 G N 0.700 109.517 108.800 0.029 0.000 2.404 281 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 281 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 281 G C 1.913 176.803 174.900 -0.016 0.000 1.174 281 G CA 0.800 45.914 45.100 0.024 0.000 0.780 281 G HN 0.471 nan 8.290 nan 0.000 0.537 282 A N 0.767 123.562 122.820 -0.042 0.000 1.927 282 A HA -0.096 4.224 4.320 0.000 0.000 0.220 282 A C 2.704 180.273 177.584 -0.026 0.000 1.185 282 A CA 2.534 54.533 52.037 -0.062 0.000 0.639 282 A CB -0.698 18.268 19.000 -0.056 0.000 0.820 282 A HN 0.335 nan 8.150 nan 0.000 0.451 283 S N -0.861 114.856 115.700 0.028 0.000 2.357 283 S HA -0.096 4.374 4.470 0.000 0.000 0.221 283 S C 1.866 176.565 174.600 0.164 0.000 1.031 283 S CA 1.210 59.483 58.200 0.121 0.000 0.982 283 S CB -0.446 62.810 63.200 0.092 0.000 0.853 283 S HN 0.564 nan 8.310 nan 0.000 0.458 284 L N 1.825 123.130 121.223 0.138 0.000 2.043 284 L HA -0.099 4.241 4.340 0.000 0.000 0.212 284 L C 1.810 178.864 176.870 0.307 0.000 1.075 284 L CA 1.746 56.716 54.840 0.217 0.000 0.752 284 L CB -0.450 41.759 42.059 0.250 0.000 0.891 284 L HN 0.310 nan 8.230 nan 0.000 0.432 285 I N -0.847 119.812 120.570 0.147 0.000 2.235 285 I HA -0.226 3.944 4.170 0.000 0.000 0.241 285 I C 2.517 178.662 176.117 0.046 0.000 1.085 285 I CA 1.183 62.493 61.300 0.016 0.000 1.378 285 I CB -0.412 37.344 38.000 -0.405 0.000 1.076 285 I HN 0.252 nan 8.210 nan 0.000 0.415 286 K N 0.391 120.745 120.400 -0.077 0.000 2.173 286 K HA -0.219 4.101 4.320 0.000 0.000 0.207 286 K C 1.181 177.576 176.600 -0.342 0.000 1.046 286 K CA 1.540 57.692 56.287 -0.225 0.000 0.929 286 K CB -0.044 32.255 32.500 -0.336 0.000 0.720 286 K HN 0.463 nan 8.250 nan 0.000 0.453 287 H N -1.299 117.758 119.070 -0.022 0.000 2.469 287 H HA 0.000 4.556 4.556 0.000 0.000 0.286 287 H C 0.204 175.534 175.328 0.004 0.000 1.106 287 H CA -0.513 55.423 56.048 -0.186 0.000 1.055 287 H CB -0.175 29.219 29.762 -0.614 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 57.444 57.345 0.164 0.000 1.226 288 W CB 0.000 29.642 29.460 0.303 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535