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 1erq_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.275 175.328 -0.089 0.000 0.993 26 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 26 H CB 0.000 29.706 29.762 -0.093 0.000 1.292 27 P HA -0.146 nan 4.420 nan 0.000 0.218 27 P C 1.186 178.515 177.300 0.048 0.000 1.146 27 P CA 1.068 64.136 63.100 -0.054 0.000 0.813 27 P CB 0.471 32.090 31.700 -0.135 0.000 0.778 28 E N -0.711 119.625 120.200 0.227 0.000 2.204 28 E HA -0.091 4.257 4.350 -0.002 0.000 0.195 28 E C 1.810 178.336 176.600 -0.124 0.000 0.990 28 E CA 1.297 57.657 56.400 -0.066 0.000 0.821 28 E CB -0.862 28.541 29.700 -0.494 0.000 0.750 28 E HN 0.319 nan 8.360 nan 0.000 0.477 29 T N 1.773 116.264 114.554 -0.104 0.000 2.821 29 T HA -0.040 4.309 4.350 -0.002 0.000 0.267 29 T C 2.098 176.667 174.700 -0.218 0.000 1.046 29 T CA 0.516 62.535 62.100 -0.136 0.000 1.139 29 T CB -0.118 68.697 68.868 -0.088 0.000 0.871 29 T HN 0.116 nan 8.240 nan 0.000 0.454 30 L N 0.849 121.996 121.223 -0.127 0.000 2.131 30 L HA -0.079 4.259 4.340 -0.002 0.000 0.210 30 L C 2.613 179.404 176.870 -0.131 0.000 1.092 30 L CA 0.745 55.517 54.840 -0.113 0.000 0.759 30 L CB -0.810 41.289 42.059 0.066 0.000 0.903 30 L HN 0.161 nan 8.230 nan 0.000 0.435 31 V N -0.161 119.700 119.914 -0.087 0.000 2.343 31 V HA -0.271 3.847 4.120 -0.002 0.000 0.247 31 V C 2.686 178.709 176.094 -0.118 0.000 1.051 31 V CA 1.599 63.857 62.300 -0.070 0.000 1.036 31 V CB -0.487 31.313 31.823 -0.039 0.000 0.654 31 V HN 0.390 nan 8.190 nan 0.000 0.451 32 K N 0.041 120.351 120.400 -0.150 0.000 2.057 32 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 32 K C 2.088 178.542 176.600 -0.243 0.000 1.049 32 K CA 1.342 57.531 56.287 -0.163 0.000 0.931 32 K CB -0.437 31.974 32.500 -0.148 0.000 0.714 32 K HN 0.389 nan 8.250 nan 0.000 0.440 33 V N 1.631 121.312 119.914 -0.389 0.000 2.255 33 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 33 V C 2.577 178.352 176.094 -0.532 0.000 1.051 33 V CA 2.322 64.276 62.300 -0.576 0.000 1.018 33 V CB -0.505 30.759 31.823 -0.933 0.000 0.641 33 V HN 0.396 nan 8.190 nan 0.000 0.445 34 K N 0.579 120.715 120.400 -0.440 0.000 2.057 34 K HA -0.268 4.051 4.320 -0.002 0.000 0.207 34 K C 1.868 178.410 176.600 -0.097 0.000 1.049 34 K CA 2.191 58.374 56.287 -0.173 0.000 0.931 34 K CB -0.459 32.061 32.500 0.033 0.000 0.714 34 K HN 0.510 nan 8.250 nan 0.000 0.440 35 D N -0.028 120.308 120.400 -0.107 0.000 2.123 35 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 35 D C 1.712 177.971 176.300 -0.068 0.000 0.992 35 D CA 1.616 55.576 54.000 -0.068 0.000 0.833 35 D CB -0.182 40.578 40.800 -0.066 0.000 0.954 35 D HN 0.359 nan 8.370 nan 0.000 0.455 36 A N 0.577 123.332 122.820 -0.109 0.000 1.883 36 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 36 A C 2.137 179.694 177.584 -0.045 0.000 1.186 36 A CA 1.736 53.722 52.037 -0.086 0.000 0.624 36 A CB -0.709 18.220 19.000 -0.117 0.000 0.822 36 A HN 0.348 nan 8.150 nan 0.000 0.444 37 E N -0.206 119.967 120.200 -0.045 0.000 2.085 37 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 37 E C 1.504 178.125 176.600 0.034 0.000 0.994 37 E CA 1.364 57.781 56.400 0.029 0.000 0.801 37 E CB -0.303 29.453 29.700 0.093 0.000 0.743 37 E HN 0.561 nan 8.360 nan 0.000 0.453 38 D N 0.504 120.915 120.400 0.018 0.000 2.097 38 D HA -0.137 4.501 4.640 -0.002 0.000 0.195 38 D C 2.110 178.417 176.300 0.012 0.000 0.989 38 D CA 0.892 54.903 54.000 0.019 0.000 0.827 38 D CB -0.157 40.650 40.800 0.012 0.000 0.966 38 D HN 0.129 nan 8.370 nan 0.000 0.456 39 Q N 0.050 119.850 119.800 0.000 0.000 2.084 39 Q HA -0.030 4.309 4.340 -0.002 0.000 0.202 39 Q C 2.493 178.498 176.000 0.007 0.000 0.978 39 Q CA 0.709 56.512 55.803 -0.001 0.000 0.844 39 Q CB -0.208 28.523 28.738 -0.012 0.000 0.898 39 Q HN 0.387 nan 8.270 nan 0.000 0.426 40 L N -0.852 120.379 121.223 0.013 0.000 2.446 40 L HA 0.181 4.519 4.340 -0.002 0.000 0.219 40 L C 1.071 177.961 176.870 0.034 0.000 1.116 40 L CA 0.375 55.229 54.840 0.023 0.000 0.844 40 L CB -0.282 41.795 42.059 0.030 0.000 0.970 40 L HN 0.300 nan 8.230 nan 0.000 0.457 41 G N 1.043 109.865 108.800 0.036 0.000 2.273 41 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.280 41 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.280 41 G C 0.074 175.007 174.900 0.055 0.000 1.047 41 G CA 0.366 45.491 45.100 0.041 0.000 0.869 41 G HN 0.608 nan 8.290 nan 0.000 0.502 42 A N -1.103 121.761 122.820 0.074 0.000 2.594 42 A HA 0.910 5.229 4.320 -0.002 0.000 0.291 42 A C 0.054 177.727 177.584 0.149 0.000 1.105 42 A CA -0.759 51.339 52.037 0.100 0.000 0.694 42 A CB 1.039 20.100 19.000 0.102 0.000 1.291 42 A HN 0.549 nan 8.150 nan 0.000 0.410 43 R N -0.360 120.258 120.500 0.196 0.000 2.539 43 R HA 0.531 4.870 4.340 -0.002 0.000 0.275 43 R C -0.930 175.619 176.300 0.416 0.000 1.077 43 R CA -0.163 56.121 56.100 0.306 0.000 1.097 43 R CB 0.943 31.430 30.300 0.311 0.000 1.018 43 R HN 0.359 nan 8.270 nan 0.000 0.483 44 V N 1.420 121.588 119.914 0.424 0.000 2.588 44 V HA 0.561 4.679 4.120 -0.002 0.000 0.304 44 V C 0.208 176.516 176.094 0.358 0.000 1.042 44 V CA -0.865 61.592 62.300 0.260 0.000 0.877 44 V CB 2.080 33.926 31.823 0.039 0.000 0.996 44 V HN 0.934 nan 8.190 nan 0.000 0.425 45 G N 2.860 111.602 108.800 -0.096 0.000 2.416 45 G HA2 0.624 4.583 3.960 -0.002 0.000 0.324 45 G HA3 0.624 4.583 3.960 -0.002 0.000 0.324 45 G C -1.762 173.163 174.900 0.042 0.000 1.194 45 G CA -0.410 44.646 45.100 -0.073 0.000 0.922 45 G HN 0.632 nan 8.290 nan 0.000 0.467 46 Y N 1.860 122.208 120.300 0.080 0.000 2.534 46 Y HA 0.750 5.298 4.550 -0.002 0.000 0.345 46 Y C -1.306 174.632 175.900 0.064 0.000 1.031 46 Y CA -1.320 56.795 58.100 0.025 0.000 1.022 46 Y CB 2.242 40.711 38.460 0.015 0.000 1.292 46 Y HN 0.612 nan 8.280 nan 0.000 0.459 47 I N 3.979 124.107 120.570 -0.737 0.000 2.787 47 I HA 0.360 4.528 4.170 -0.002 0.000 0.294 47 I C -1.838 173.865 176.117 -0.688 0.000 1.365 47 I CA -0.235 60.735 61.300 -0.551 0.000 1.029 47 I CB 2.064 39.943 38.000 -0.201 0.000 1.313 47 I HN 0.756 nan 8.210 nan 0.000 0.431 48 E N 6.617 126.558 120.200 -0.431 0.000 2.191 48 E HA 0.542 4.890 4.350 -0.002 0.000 0.263 48 E C -1.747 174.766 176.600 -0.144 0.000 0.881 48 E CA -0.695 55.550 56.400 -0.259 0.000 0.757 48 E CB 2.297 31.912 29.700 -0.142 0.000 1.147 48 E HN 0.491 nan 8.360 nan 0.000 0.414 49 L N 3.444 124.600 121.223 -0.111 0.000 2.386 49 L HA 0.398 4.736 4.340 -0.002 0.000 0.271 49 L C -0.920 175.914 176.870 -0.060 0.000 0.993 49 L CA -0.674 54.122 54.840 -0.074 0.000 0.819 49 L CB 1.770 43.795 42.059 -0.057 0.000 1.294 49 L HN 0.405 nan 8.230 nan 0.000 0.414 50 D N 3.031 123.396 120.400 -0.060 0.000 2.371 50 D HA 0.064 4.703 4.640 -0.002 0.000 0.256 50 D C 0.936 177.219 176.300 -0.028 0.000 1.193 50 D CA -0.147 53.821 54.000 -0.053 0.000 0.881 50 D CB 1.151 41.917 40.800 -0.056 0.000 1.143 50 D HN 0.535 nan 8.370 nan 0.000 0.473 51 L N 5.086 126.302 121.223 -0.011 0.000 1.989 51 L HA -0.167 4.171 4.340 -0.002 0.000 0.211 51 L C 1.715 178.576 176.870 -0.014 0.000 1.071 51 L CA 1.919 56.757 54.840 -0.003 0.000 0.749 51 L CB -1.168 40.897 42.059 0.010 0.000 0.890 51 L HN 0.634 nan 8.230 nan 0.000 0.431 52 N N -1.098 117.590 118.700 -0.020 0.000 2.080 52 N HA -0.184 4.555 4.740 -0.002 0.000 0.189 52 N C 1.904 177.399 175.510 -0.024 0.000 1.036 52 N CA 1.987 55.023 53.050 -0.023 0.000 0.846 52 N CB -0.255 38.217 38.487 -0.025 0.000 1.015 52 N HN 0.545 nan 8.380 nan 0.000 0.423 53 S N -2.024 113.660 115.700 -0.026 0.000 2.486 53 S HA 0.243 4.711 4.470 -0.002 0.000 0.220 53 S C 1.501 176.085 174.600 -0.027 0.000 1.011 53 S CA 0.631 58.815 58.200 -0.027 0.000 0.921 53 S CB -0.198 62.985 63.200 -0.028 0.000 0.785 53 S HN 0.618 nan 8.310 nan 0.000 0.517 54 G N 1.548 110.331 108.800 -0.028 0.000 2.148 54 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.254 54 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.254 54 G C -0.082 174.799 174.900 -0.032 0.000 0.981 54 G CA 0.414 45.497 45.100 -0.029 0.000 0.670 54 G HN 0.845 nan 8.290 nan 0.000 0.528 55 K N 0.265 120.644 120.400 -0.035 0.000 2.298 55 K HA 0.533 4.851 4.320 -0.002 0.000 0.280 55 K C 0.427 177.002 176.600 -0.041 0.000 1.032 55 K CA -0.809 55.456 56.287 -0.036 0.000 0.958 55 K CB 0.248 32.726 32.500 -0.037 0.000 0.978 55 K HN 0.113 nan 8.250 nan 0.000 0.472 56 I N 6.239 126.788 120.570 -0.036 0.000 2.436 56 I HA -0.044 4.125 4.170 -0.002 0.000 0.289 56 I C 0.906 177.001 176.117 -0.036 0.000 1.083 56 I CA 0.154 61.431 61.300 -0.037 0.000 1.372 56 I CB 0.727 38.712 38.000 -0.025 0.000 1.408 56 I HN 0.671 nan 8.210 nan 0.000 0.516 57 L N 4.531 125.725 121.223 -0.048 0.000 2.307 57 L HA 0.237 4.576 4.340 -0.002 0.000 0.211 57 L C 0.462 177.329 176.870 -0.005 0.000 1.099 57 L CA 0.546 55.360 54.840 -0.043 0.000 0.816 57 L CB -0.105 41.908 42.059 -0.078 0.000 0.952 57 L HN 0.552 nan 8.230 nan 0.000 0.455 58 E N -0.448 119.762 120.200 0.016 0.000 2.378 58 E HA 0.399 4.748 4.350 -0.002 0.000 0.283 58 E C -1.353 175.317 176.600 0.117 0.000 0.979 58 E CA -0.364 56.099 56.400 0.104 0.000 0.795 58 E CB 1.847 31.677 29.700 0.217 0.000 1.221 58 E HN 0.043 nan 8.360 nan 0.000 0.428 59 S N 1.957 117.772 115.700 0.192 0.000 2.550 59 S HA 0.822 5.291 4.470 -0.002 0.000 0.270 59 S C -1.480 173.326 174.600 0.342 0.000 1.145 59 S CA -0.854 57.474 58.200 0.214 0.000 0.852 59 S CB 1.033 64.290 63.200 0.095 0.000 1.119 59 S HN 0.458 nan 8.310 nan 0.000 0.465 60 F N 2.146 122.208 119.950 0.187 0.000 2.787 60 F HA 0.527 5.052 4.527 -0.003 0.000 0.340 60 F C 0.110 176.010 175.800 0.166 0.000 1.232 60 F CA -0.457 57.642 58.000 0.165 0.000 1.051 60 F CB 1.288 40.395 39.000 0.178 0.000 1.330 60 F HN 0.912 nan 8.300 nan 0.000 0.522 61 R N 3.742 124.208 120.500 -0.057 0.000 3.333 61 R HA -0.168 4.171 4.340 -0.002 0.000 0.256 61 R C -2.254 174.170 176.300 0.207 0.000 1.010 61 R CA 0.571 56.718 56.100 0.079 0.000 0.680 61 R CB -1.443 28.989 30.300 0.220 0.000 1.102 61 R HN 0.446 nan 8.270 nan 0.000 0.440 62 P HA -0.180 nan 4.420 nan 0.000 0.219 62 P C 0.278 177.657 177.300 0.132 0.000 1.146 62 P CA 1.339 64.516 63.100 0.129 0.000 0.808 62 P CB 0.208 31.952 31.700 0.072 0.000 0.779 63 E N -0.437 119.827 120.200 0.106 0.000 2.585 63 E HA 0.149 4.497 4.350 -0.002 0.000 0.206 63 E C 0.001 176.649 176.600 0.079 0.000 1.007 63 E CA -0.134 56.315 56.400 0.082 0.000 1.028 63 E CB 0.317 30.041 29.700 0.040 0.000 1.087 63 E HN 0.454 nan 8.360 nan 0.000 0.455 64 E N 1.045 121.326 120.200 0.136 0.000 2.222 64 E HA 0.353 4.702 4.350 -0.002 0.000 0.272 64 E C -0.253 176.372 176.600 0.041 0.000 0.982 64 E CA -0.640 55.785 56.400 0.043 0.000 0.842 64 E CB 1.656 31.354 29.700 -0.004 0.000 1.144 64 E HN -0.052 nan 8.360 nan 0.000 0.397 65 R N 1.410 121.837 120.500 -0.122 0.000 2.410 65 R HA 0.406 4.745 4.340 -0.002 0.000 0.288 65 R C -0.927 175.174 176.300 -0.331 0.000 1.051 65 R CA -0.048 55.990 56.100 -0.103 0.000 1.021 65 R CB 0.543 30.784 30.300 -0.098 0.000 1.032 65 R HN 0.315 nan 8.270 nan 0.000 0.481 66 F N 2.479 122.353 119.950 -0.127 0.000 2.588 66 F HA 0.382 4.908 4.527 -0.003 0.000 0.310 66 F C -2.025 173.591 175.800 -0.306 0.000 1.082 66 F CA -2.776 55.106 58.000 -0.197 0.000 0.929 66 F CB 1.912 40.758 39.000 -0.257 0.000 1.254 66 F HN 0.343 nan 8.300 nan 0.000 0.455 67 P HA 0.211 nan 4.420 nan 0.000 0.271 67 P C 0.390 177.578 177.300 -0.187 0.000 1.220 67 P CA -0.034 63.013 63.100 -0.087 0.000 0.768 67 P CB 0.732 32.421 31.700 -0.017 0.000 0.848 68 M N 1.783 121.296 119.600 -0.145 0.000 2.254 68 M HA -0.092 4.386 4.480 -0.002 0.000 0.265 68 M C 0.930 177.320 176.300 0.149 0.000 1.066 68 M CA 1.328 56.597 55.300 -0.052 0.000 1.123 68 M CB -0.560 32.086 32.600 0.077 0.000 1.388 68 M HN 0.416 nan 8.290 nan 0.000 0.425 69 M N -1.588 118.085 119.600 0.122 0.000 7.319 69 M HA -0.336 4.142 4.480 -0.002 0.000 0.104 69 M C 1.019 177.511 176.300 0.320 0.000 0.480 69 M CA 1.167 56.573 55.300 0.176 0.000 1.311 69 M CB -1.366 31.322 32.600 0.147 0.000 0.421 69 M HN 0.001 nan 8.290 nan 0.000 0.175 70 S N -0.126 115.716 115.700 0.237 0.000 2.537 70 S HA -0.089 4.379 4.470 -0.002 0.000 0.240 70 S C 1.613 176.260 174.600 0.077 0.000 0.981 70 S CA 1.418 59.718 58.200 0.166 0.000 0.948 70 S CB -0.819 62.413 63.200 0.054 0.000 0.759 70 S HN 0.797 nan 8.310 nan 0.000 0.531 71 T N 0.460 115.123 114.554 0.182 0.000 2.929 71 T HA -0.141 4.208 4.350 -0.002 0.000 0.271 71 T C 1.566 176.343 174.700 0.128 0.000 1.085 71 T CA 0.983 63.175 62.100 0.154 0.000 1.125 71 T CB -0.839 68.188 68.868 0.265 0.000 0.874 71 T HN 0.580 nan 8.240 nan 0.000 0.494 72 F N 2.071 122.069 119.950 0.080 0.000 2.408 72 F HA 0.218 4.744 4.527 -0.003 0.000 0.300 72 F C 1.859 177.681 175.800 0.038 0.000 1.090 72 F CA 0.301 58.335 58.000 0.057 0.000 1.427 72 F CB -0.541 38.474 39.000 0.025 0.000 1.070 72 F HN 0.047 nan 8.300 nan 0.000 0.549 73 K N 0.790 120.645 120.400 -0.909 0.000 2.211 73 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 73 K C 2.046 178.448 176.600 -0.330 0.000 1.047 73 K CA 1.308 57.102 56.287 -0.820 0.000 0.935 73 K CB -0.397 31.728 32.500 -0.626 0.000 0.728 73 K HN 0.307 nan 8.250 nan 0.000 0.452 74 V N 1.556 121.380 119.914 -0.151 0.000 2.453 74 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 74 V C 2.028 178.146 176.094 0.039 0.000 1.048 74 V CA 1.454 63.746 62.300 -0.013 0.000 1.049 74 V CB -0.301 31.548 31.823 0.043 0.000 0.672 74 V HN 0.281 nan 8.190 nan 0.000 0.457 75 L N -0.776 120.486 121.223 0.065 0.000 2.093 75 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 75 L C 2.447 179.375 176.870 0.097 0.000 1.085 75 L CA 1.122 56.053 54.840 0.151 0.000 0.755 75 L CB -0.668 41.524 42.059 0.222 0.000 0.904 75 L HN 0.355 nan 8.230 nan 0.000 0.435 76 L N -0.017 121.217 121.223 0.019 0.000 1.994 76 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 76 L C 2.521 179.341 176.870 -0.084 0.000 1.071 76 L CA 1.901 56.722 54.840 -0.031 0.000 0.745 76 L CB -0.686 41.325 42.059 -0.079 0.000 0.892 76 L HN 0.215 nan 8.230 nan 0.000 0.431 77 c N 0.492 119.048 118.600 -0.073 0.000 2.419 77 c HA -0.018 4.551 4.570 -0.002 0.000 0.283 77 c C 2.744 176.875 174.090 0.069 0.000 1.373 77 c CA 0.477 56.798 56.329 -0.012 0.000 1.781 77 c CB -2.076 40.415 42.510 -0.032 0.000 1.886 77 c HN 0.801 nan 8.230 nan 0.000 0.520 78 G N 0.528 109.360 108.800 0.055 0.000 2.404 78 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.215 78 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.215 78 G C 1.878 176.708 174.900 -0.117 0.000 1.174 78 G CA 0.956 46.107 45.100 0.084 0.000 0.780 78 G HN 0.587 nan 8.290 nan 0.000 0.537 79 A N 0.109 122.658 122.820 -0.451 0.000 1.898 79 A HA 0.108 4.426 4.320 -0.002 0.000 0.216 79 A C 2.598 179.937 177.584 -0.408 0.000 1.181 79 A CA 1.760 53.211 52.037 -0.977 0.000 0.620 79 A CB -0.588 17.832 19.000 -0.967 0.000 0.819 79 A HN 0.250 nan 8.150 nan 0.000 0.442 80 V N 0.245 120.038 119.914 -0.202 0.000 2.343 80 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 80 V C 2.556 178.635 176.094 -0.025 0.000 1.051 80 V CA 1.978 64.225 62.300 -0.088 0.000 1.036 80 V CB -0.823 30.974 31.823 -0.042 0.000 0.654 80 V HN 0.572 nan 8.190 nan 0.000 0.451 81 L N 0.893 122.129 121.223 0.022 0.000 2.083 81 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 81 L C 2.742 179.631 176.870 0.032 0.000 1.083 81 L CA 1.835 56.710 54.840 0.058 0.000 0.752 81 L CB -0.804 41.309 42.059 0.090 0.000 0.899 81 L HN 0.569 nan 8.230 nan 0.000 0.433 82 S N -0.176 115.530 115.700 0.010 0.000 2.399 82 S HA -0.187 4.282 4.470 -0.002 0.000 0.231 82 S C 2.069 176.689 174.600 0.034 0.000 1.022 82 S CA 0.745 58.979 58.200 0.057 0.000 0.983 82 S CB -0.327 62.972 63.200 0.164 0.000 0.803 82 S HN 0.373 nan 8.310 nan 0.000 0.480 83 R N 0.508 121.002 120.500 -0.010 0.000 2.075 83 R HA 0.051 4.390 4.340 -0.002 0.000 0.232 83 R C 2.346 178.656 176.300 0.017 0.000 1.126 83 R CA 1.341 57.441 56.100 0.001 0.000 0.963 83 R CB -0.731 29.556 30.300 -0.022 0.000 0.858 83 R HN 0.349 nan 8.270 nan 0.000 0.435 84 V N 1.597 121.522 119.914 0.020 0.000 2.295 84 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 84 V C 1.517 177.627 176.094 0.027 0.000 1.049 84 V CA 2.027 64.343 62.300 0.027 0.000 1.024 84 V CB -0.470 31.376 31.823 0.038 0.000 0.648 84 V HN 0.250 nan 8.190 nan 0.000 0.447 85 D N 0.634 121.052 120.400 0.030 0.000 2.158 85 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 85 D C 1.915 178.232 176.300 0.030 0.000 0.995 85 D CA 1.708 55.726 54.000 0.029 0.000 0.846 85 D CB -0.303 40.520 40.800 0.038 0.000 0.941 85 D HN 0.485 nan 8.370 nan 0.000 0.456 86 A N -0.798 122.043 122.820 0.034 0.000 2.259 86 A HA 0.428 4.747 4.320 -0.002 0.000 0.208 86 A C 1.844 179.445 177.584 0.028 0.000 1.201 86 A CA 1.074 53.131 52.037 0.034 0.000 0.824 86 A CB -0.352 18.674 19.000 0.042 0.000 0.838 86 A HN 0.262 nan 8.150 nan 0.000 0.485 87 G N -0.791 108.024 108.800 0.024 0.000 2.212 87 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.266 87 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.266 87 G C 0.796 175.709 174.900 0.022 0.000 0.978 87 G CA 0.664 45.777 45.100 0.022 0.000 0.632 87 G HN 0.620 nan 8.290 nan 0.000 0.537 88 Q N -0.160 119.653 119.800 0.023 0.000 2.482 88 Q HA 0.311 4.649 4.340 -0.002 0.000 0.209 88 Q C 0.828 176.840 176.000 0.019 0.000 0.961 88 Q CA 1.309 57.124 55.803 0.021 0.000 0.945 88 Q CB 0.332 29.083 28.738 0.022 0.000 1.012 88 Q HN 0.680 nan 8.270 nan 0.000 0.515 89 E N -0.253 119.959 120.200 0.020 0.000 2.423 89 E HA 0.269 4.618 4.350 -0.002 0.000 0.280 89 E C -1.848 174.766 176.600 0.023 0.000 1.030 89 E CA -0.523 55.889 56.400 0.019 0.000 0.812 89 E CB 1.387 31.095 29.700 0.014 0.000 1.313 89 E HN -0.165 nan 8.360 nan 0.000 0.456 90 Q N 1.556 121.370 119.800 0.024 0.000 2.375 90 Q HA 0.471 4.810 4.340 -0.002 0.000 0.271 90 Q C 0.135 176.156 176.000 0.034 0.000 1.074 90 Q CA -0.398 55.421 55.803 0.027 0.000 0.808 90 Q CB 1.948 30.700 28.738 0.023 0.000 1.327 90 Q HN 0.721 nan 8.270 nan 0.000 0.441 91 L N 0.761 122.011 121.223 0.045 0.000 2.131 91 L HA -0.067 4.272 4.340 -0.002 0.000 0.210 91 L C 1.591 178.488 176.870 0.045 0.000 1.092 91 L CA 1.533 56.412 54.840 0.066 0.000 0.759 91 L CB -0.061 42.047 42.059 0.081 0.000 0.903 91 L HN 0.924 nan 8.230 nan 0.000 0.435 92 G N -0.878 107.941 108.800 0.031 0.000 2.572 92 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 92 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 92 G C 0.910 175.814 174.900 0.008 0.000 1.133 92 G CA -0.396 44.716 45.100 0.020 0.000 0.791 92 G HN 0.187 nan 8.290 nan 0.000 0.538 93 R N 0.894 121.400 120.500 0.009 0.000 2.538 93 R HA 0.121 4.459 4.340 -0.002 0.000 0.282 93 R C 0.405 176.689 176.300 -0.027 0.000 1.009 93 R CA -0.283 55.817 56.100 0.000 0.000 1.063 93 R CB 0.247 30.553 30.300 0.009 0.000 0.945 93 R HN 0.231 nan 8.270 nan 0.000 0.414 94 R N 5.603 126.072 120.500 -0.052 0.000 2.368 94 R HA 0.274 4.613 4.340 -0.002 0.000 0.302 94 R C -0.624 175.550 176.300 -0.210 0.000 1.002 94 R CA -0.542 55.471 56.100 -0.145 0.000 0.929 94 R CB 0.793 30.977 30.300 -0.193 0.000 1.073 94 R HN 0.507 nan 8.270 nan 0.000 0.464 95 I N 5.045 125.494 120.570 -0.201 0.000 2.377 95 I HA 0.274 4.443 4.170 -0.002 0.000 0.293 95 I C -0.264 175.763 176.117 -0.151 0.000 0.987 95 I CA -0.725 60.518 61.300 -0.096 0.000 1.185 95 I CB 1.624 39.644 38.000 0.032 0.000 1.341 95 I HN 0.660 nan 8.210 nan 0.000 0.455 96 H N 6.984 126.108 119.070 0.089 0.000 2.638 96 H HA 0.357 4.912 4.556 -0.002 0.000 0.317 96 H C -0.873 174.481 175.328 0.043 0.000 1.006 96 H CA -0.379 55.664 56.048 -0.008 0.000 1.222 96 H CB 1.176 30.909 29.762 -0.048 0.000 1.419 96 H HN 0.523 nan 8.280 nan 0.000 0.489 97 Y N 0.934 121.297 120.300 0.105 0.000 2.654 97 Y HA 0.663 5.212 4.550 -0.002 0.000 0.327 97 Y C 0.190 176.125 175.900 0.059 0.000 1.122 97 Y CA -1.232 56.907 58.100 0.064 0.000 1.227 97 Y CB 0.973 39.456 38.460 0.038 0.000 1.370 97 Y HN 0.476 nan 8.280 nan 0.000 0.528 98 S N -0.845 114.960 115.700 0.174 0.000 2.740 98 S HA 0.236 4.705 4.470 -0.002 0.000 0.300 98 S C 0.576 175.266 174.600 0.150 0.000 1.147 98 S CA -0.425 57.819 58.200 0.072 0.000 0.871 98 S CB 1.574 64.797 63.200 0.037 0.000 1.173 98 S HN 0.860 nan 8.310 nan 0.000 0.510 99 Q N 1.185 121.033 119.800 0.081 0.000 2.248 99 Q HA -0.184 4.154 4.340 -0.002 0.000 0.208 99 Q C 1.627 177.669 176.000 0.070 0.000 0.984 99 Q CA 2.252 58.102 55.803 0.078 0.000 0.875 99 Q CB -0.519 28.242 28.738 0.039 0.000 0.910 99 Q HN 0.765 nan 8.270 nan 0.000 0.433 100 N N -0.628 118.107 118.700 0.059 0.000 2.381 100 N HA -0.134 4.604 4.740 -0.002 0.000 0.182 100 N C 0.375 175.910 175.510 0.041 0.000 1.025 100 N CA 1.226 54.299 53.050 0.038 0.000 0.888 100 N CB 0.053 38.554 38.487 0.024 0.000 0.965 100 N HN 0.366 nan 8.380 nan 0.000 0.438 101 D N 0.592 121.038 120.400 0.077 0.000 2.289 101 D HA 0.042 4.680 4.640 -0.002 0.000 0.207 101 D C 0.484 176.808 176.300 0.040 0.000 0.966 101 D CA 0.073 54.109 54.000 0.061 0.000 0.868 101 D CB 0.351 41.216 40.800 0.107 0.000 0.943 101 D HN 0.286 nan 8.370 nan 0.000 0.514 102 L N 2.156 123.416 121.223 0.062 0.000 2.584 102 L HA 0.031 4.370 4.340 -0.002 0.000 0.272 102 L C 0.539 177.426 176.870 0.030 0.000 1.195 102 L CA -0.119 54.745 54.840 0.041 0.000 0.920 102 L CB 0.346 42.441 42.059 0.060 0.000 1.173 102 L HN -0.146 nan 8.230 nan 0.000 0.489 103 V N 0.502 120.431 119.914 0.026 0.000 3.019 103 V HA 0.482 4.600 4.120 -0.002 0.000 0.317 103 V C -0.093 176.034 176.094 0.055 0.000 1.094 103 V CA -1.195 61.132 62.300 0.045 0.000 1.000 103 V CB 1.762 33.622 31.823 0.063 0.000 1.060 103 V HN 0.804 nan 8.190 nan 0.000 0.443 104 E N 1.250 121.496 120.200 0.076 0.000 2.481 104 E HA 0.115 4.464 4.350 -0.002 0.000 0.263 104 E C -0.543 176.160 176.600 0.171 0.000 0.992 104 E CA 0.173 56.635 56.400 0.103 0.000 0.938 104 E CB -0.121 29.641 29.700 0.104 0.000 0.933 104 E HN 1.090 nan 8.360 nan 0.000 0.453 105 Y N 1.273 121.586 120.300 0.022 0.000 3.081 105 Y HA -0.249 4.300 4.550 -0.002 0.000 0.167 105 Y C -0.963 174.944 175.900 0.011 0.000 1.809 105 Y CA 0.603 58.715 58.100 0.019 0.000 1.121 105 Y CB -1.277 37.198 38.460 0.024 0.000 1.518 105 Y HN 0.530 nan 8.280 nan 0.000 0.409 106 S N 2.651 118.166 115.700 -0.309 0.000 2.399 106 S HA 0.200 4.668 4.470 -0.002 0.000 0.198 106 S C -1.346 173.103 174.600 -0.250 0.000 1.294 106 S CA -0.163 57.892 58.200 -0.243 0.000 1.237 106 S CB 0.783 63.922 63.200 -0.101 0.000 1.286 106 S HN 0.428 nan 8.310 nan 0.000 0.404 107 P HA -0.083 nan 4.420 nan 0.000 0.216 107 P C 1.253 178.476 177.300 -0.128 0.000 1.150 107 P CA 1.043 63.980 63.100 -0.272 0.000 0.837 107 P CB 0.119 31.611 31.700 -0.347 0.000 0.786 108 V N 0.039 119.888 119.914 -0.109 0.000 2.492 108 V HA -0.110 4.009 4.120 -0.002 0.000 0.241 108 V C 2.781 178.947 176.094 0.120 0.000 1.041 108 V CA 2.235 64.543 62.300 0.013 0.000 1.057 108 V CB -1.954 29.864 31.823 -0.008 0.000 0.711 108 V HN 0.194 nan 8.190 nan 0.000 0.468 109 T N 0.841 115.411 114.554 0.027 0.000 2.759 109 T HA -0.286 4.062 4.350 -0.002 0.000 0.269 109 T C 1.655 176.484 174.700 0.214 0.000 1.042 109 T CA 1.810 63.952 62.100 0.071 0.000 1.140 109 T CB -0.603 68.144 68.868 -0.201 0.000 0.864 109 T HN 0.781 nan 8.240 nan 0.000 0.455 110 E N 1.133 121.388 120.200 0.091 0.000 2.401 110 E HA -0.141 4.207 4.350 -0.002 0.000 0.199 110 E C 1.698 178.329 176.600 0.051 0.000 1.023 110 E CA 0.804 57.255 56.400 0.086 0.000 0.859 110 E CB -0.165 29.548 29.700 0.020 0.000 0.780 110 E HN 0.326 nan 8.360 nan 0.000 0.523 111 K N -0.038 120.374 120.400 0.020 0.000 2.379 111 K HA 0.095 4.413 4.320 -0.002 0.000 0.194 111 K C 0.177 176.557 176.600 -0.366 0.000 1.031 111 K CA 0.604 56.785 56.287 -0.176 0.000 1.037 111 K CB 0.287 32.619 32.500 -0.280 0.000 0.824 111 K HN 0.304 nan 8.250 nan 0.000 0.516 112 H N -0.724 118.401 119.070 0.091 0.000 2.475 112 H HA 0.264 4.819 4.556 -0.002 0.000 0.276 112 H C 0.905 176.214 175.328 -0.033 0.000 1.126 112 H CA -0.202 55.885 56.048 0.064 0.000 1.023 112 H CB 0.152 29.980 29.762 0.110 0.000 1.669 112 H HN -0.079 nan 8.280 nan 0.000 0.573 113 L N 0.201 121.433 121.223 0.016 0.000 2.021 113 L HA -0.295 4.044 4.340 -0.002 0.000 0.215 113 L C 2.706 179.451 176.870 -0.208 0.000 1.074 113 L CA 2.220 56.960 54.840 -0.166 0.000 0.760 113 L CB -0.358 41.673 42.059 -0.047 0.000 0.889 113 L HN 0.494 nan 8.230 nan 0.000 0.433 114 T N -2.509 111.992 114.554 -0.089 0.000 2.708 114 T HA -0.205 4.143 4.350 -0.002 0.000 0.266 114 T C 1.479 176.170 174.700 -0.015 0.000 1.037 114 T CA 1.765 63.832 62.100 -0.055 0.000 1.146 114 T CB -0.141 68.708 68.868 -0.033 0.000 0.865 114 T HN 0.322 nan 8.240 nan 0.000 0.435 115 D N 0.630 121.044 120.400 0.022 0.000 2.367 115 D HA 0.317 4.956 4.640 -0.002 0.000 0.207 115 D C 1.364 177.702 176.300 0.063 0.000 1.034 115 D CA 0.921 54.968 54.000 0.078 0.000 0.861 115 D CB 0.517 41.369 40.800 0.086 0.000 0.943 115 D HN 0.728 nan 8.370 nan 0.000 0.515 116 G N 0.970 109.743 108.800 -0.044 0.000 2.698 116 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.225 116 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.225 116 G C -0.598 174.306 174.900 0.006 0.000 1.345 116 G CA -0.395 44.629 45.100 -0.126 0.000 0.871 116 G HN 0.118 nan 8.290 nan 0.000 0.540 117 M N 0.131 119.736 119.600 0.007 0.000 2.520 117 M HA 0.497 4.976 4.480 -0.002 0.000 0.280 117 M C 0.420 176.676 176.300 -0.073 0.000 1.232 117 M CA -0.323 54.947 55.300 -0.050 0.000 0.892 117 M CB 2.609 35.185 32.600 -0.040 0.000 1.728 117 M HN 1.174 nan 8.290 nan 0.000 0.475 118 T N -1.486 113.019 114.554 -0.080 0.000 2.874 118 T HA 0.379 4.728 4.350 -0.002 0.000 0.281 118 T C 1.056 175.723 174.700 -0.055 0.000 0.994 118 T CA -0.872 61.194 62.100 -0.058 0.000 1.015 118 T CB 1.041 69.891 68.868 -0.031 0.000 1.028 118 T HN 0.407 nan 8.240 nan 0.000 0.523 119 V N 1.388 121.282 119.914 -0.033 0.000 2.324 119 V HA -0.206 3.912 4.120 -0.002 0.000 0.250 119 V C 2.987 179.055 176.094 -0.042 0.000 1.060 119 V CA 2.493 64.772 62.300 -0.035 0.000 1.042 119 V CB -1.125 30.698 31.823 0.001 0.000 0.650 119 V HN 0.984 nan 8.190 nan 0.000 0.450 120 R N 0.611 121.126 120.500 0.025 0.000 2.070 120 R HA -0.222 4.117 4.340 -0.002 0.000 0.233 120 R C 2.178 178.464 176.300 -0.022 0.000 1.137 120 R CA 2.287 58.454 56.100 0.111 0.000 0.945 120 R CB -0.402 30.001 30.300 0.173 0.000 0.845 120 R HN 0.590 nan 8.270 nan 0.000 0.430 121 E N 0.608 120.773 120.200 -0.058 0.000 2.204 121 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 121 E C 2.079 178.553 176.600 -0.210 0.000 0.990 121 E CA 1.274 57.600 56.400 -0.122 0.000 0.821 121 E CB -0.063 29.550 29.700 -0.144 0.000 0.750 121 E HN 0.397 nan 8.360 nan 0.000 0.477 122 L N -0.032 121.065 121.223 -0.210 0.000 2.056 122 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 122 L C 2.460 179.117 176.870 -0.353 0.000 1.078 122 L CA 0.638 55.335 54.840 -0.238 0.000 0.749 122 L CB -0.300 41.651 42.059 -0.179 0.000 0.901 122 L HN 0.301 nan 8.230 nan 0.000 0.433 123 c N -1.182 117.111 118.600 -0.512 0.000 2.440 123 c HA -0.149 4.420 4.570 -0.002 0.000 0.278 123 c C 3.382 176.835 174.090 -1.062 0.000 1.295 123 c CA 1.318 57.136 56.329 -0.850 0.000 1.738 123 c CB -0.468 41.296 42.510 -1.243 0.000 1.987 123 c HN 0.606 nan 8.230 nan 0.000 0.492 124 S N 0.684 115.779 115.700 -1.008 0.000 2.368 124 S HA -0.123 4.346 4.470 -0.002 0.000 0.225 124 S C 1.973 176.352 174.600 -0.368 0.000 1.030 124 S CA 1.770 59.535 58.200 -0.725 0.000 0.999 124 S CB -0.259 62.778 63.200 -0.272 0.000 0.844 124 S HN 0.613 nan 8.310 nan 0.000 0.459 125 A N 1.076 123.718 122.820 -0.297 0.000 1.929 125 A HA 0.378 4.697 4.320 -0.002 0.000 0.216 125 A C 2.455 179.932 177.584 -0.177 0.000 1.176 125 A CA 1.544 53.467 52.037 -0.189 0.000 0.628 125 A CB -1.257 17.646 19.000 -0.162 0.000 0.816 125 A HN 0.787 nan 8.150 nan 0.000 0.444 126 A N -0.312 122.364 122.820 -0.240 0.000 1.969 126 A HA 0.025 4.343 4.320 -0.002 0.000 0.218 126 A C 2.075 179.550 177.584 -0.183 0.000 1.169 126 A CA 1.452 53.367 52.037 -0.203 0.000 0.635 126 A CB -0.426 18.420 19.000 -0.257 0.000 0.810 126 A HN 0.491 nan 8.150 nan 0.000 0.445 127 I N -0.744 119.691 120.570 -0.224 0.000 2.364 127 I HA -0.129 4.039 4.170 -0.002 0.000 0.241 127 I C 2.840 178.920 176.117 -0.061 0.000 1.082 127 I CA 1.612 62.829 61.300 -0.138 0.000 1.401 127 I CB -0.461 37.467 38.000 -0.119 0.000 1.126 127 I HN 0.462 nan 8.210 nan 0.000 0.429 128 T N -1.140 113.376 114.554 -0.062 0.000 2.962 128 T HA -0.059 4.290 4.350 -0.002 0.000 0.270 128 T C 1.516 176.220 174.700 0.006 0.000 1.088 128 T CA 0.972 63.068 62.100 -0.008 0.000 1.127 128 T CB 0.113 68.990 68.868 0.014 0.000 0.883 128 T HN 0.091 nan 8.240 nan 0.000 0.493 129 M N -0.287 119.314 119.600 0.001 0.000 2.279 129 M HA 0.411 4.890 4.480 -0.002 0.000 0.306 129 M C 1.148 177.549 176.300 0.168 0.000 0.965 129 M CA 0.143 55.480 55.300 0.060 0.000 1.038 129 M CB 0.157 32.762 32.600 0.009 0.000 1.636 129 M HN 0.376 nan 8.290 nan 0.000 0.574 130 S N 2.012 117.771 115.700 0.098 0.000 3.490 130 S HA -0.127 4.341 4.470 -0.002 0.000 0.301 130 S C 0.130 174.905 174.600 0.292 0.000 1.233 130 S CA 0.441 58.738 58.200 0.162 0.000 0.914 130 S CB -1.252 62.033 63.200 0.141 0.000 1.047 130 S HN 0.651 nan 8.310 nan 0.000 0.602 131 D N 0.987 121.444 120.400 0.095 0.000 2.502 131 D HA 0.029 4.668 4.640 -0.002 0.000 0.249 131 D C 1.273 177.597 176.300 0.040 0.000 1.188 131 D CA 0.141 54.130 54.000 -0.017 0.000 0.890 131 D CB 0.321 41.049 40.800 -0.121 0.000 1.140 131 D HN 0.373 nan 8.370 nan 0.000 0.505 132 N N 2.229 120.999 118.700 0.117 0.000 2.142 132 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 132 N C 1.617 177.164 175.510 0.062 0.000 1.023 132 N CA 1.042 54.172 53.050 0.133 0.000 0.852 132 N CB -0.220 38.380 38.487 0.188 0.000 0.998 132 N HN 0.434 nan 8.380 nan 0.000 0.424 133 T N 1.222 115.769 114.554 -0.012 0.000 2.708 133 T HA -0.077 4.272 4.350 -0.002 0.000 0.266 133 T C 1.989 176.619 174.700 -0.116 0.000 1.037 133 T CA 1.417 63.474 62.100 -0.070 0.000 1.146 133 T CB -0.467 68.313 68.868 -0.148 0.000 0.865 133 T HN 0.321 nan 8.240 nan 0.000 0.435 134 A N 1.600 124.327 122.820 -0.154 0.000 1.958 134 A HA -0.050 4.269 4.320 -0.002 0.000 0.221 134 A C 2.623 180.146 177.584 -0.101 0.000 1.178 134 A CA 2.182 54.117 52.037 -0.169 0.000 0.642 134 A CB -1.159 17.733 19.000 -0.180 0.000 0.816 134 A HN 0.549 nan 8.150 nan 0.000 0.453 135 A N -0.147 122.649 122.820 -0.040 0.000 1.873 135 A HA -0.167 4.151 4.320 -0.002 0.000 0.215 135 A C 1.938 179.591 177.584 0.115 0.000 1.186 135 A CA 1.738 53.788 52.037 0.022 0.000 0.616 135 A CB -0.617 18.434 19.000 0.086 0.000 0.823 135 A HN 0.535 nan 8.150 nan 0.000 0.442 136 N N 0.345 119.145 118.700 0.168 0.000 2.104 136 N HA -0.118 4.621 4.740 -0.002 0.000 0.190 136 N C 1.646 177.305 175.510 0.248 0.000 1.024 136 N CA 1.466 54.700 53.050 0.307 0.000 0.853 136 N CB -0.556 38.103 38.487 0.286 0.000 1.008 136 N HN 0.524 nan 8.380 nan 0.000 0.424 137 L N 0.335 121.610 121.223 0.087 0.000 2.017 137 L HA -0.118 4.220 4.340 -0.002 0.000 0.208 137 L C 2.155 179.060 176.870 0.058 0.000 1.073 137 L CA 0.888 55.756 54.840 0.047 0.000 0.745 137 L CB -0.538 41.483 42.059 -0.064 0.000 0.894 137 L HN 0.115 nan 8.230 nan 0.000 0.432 138 L N -0.659 120.573 121.223 0.015 0.000 2.093 138 L HA -0.215 4.123 4.340 -0.002 0.000 0.208 138 L C 2.534 179.419 176.870 0.025 0.000 1.085 138 L CA 0.998 55.835 54.840 -0.005 0.000 0.755 138 L CB -0.475 41.547 42.059 -0.062 0.000 0.904 138 L HN 0.231 nan 8.230 nan 0.000 0.435 139 L N -0.607 120.650 121.223 0.056 0.000 2.042 139 L HA -0.237 4.101 4.340 -0.002 0.000 0.210 139 L C 2.650 179.569 176.870 0.080 0.000 1.076 139 L CA 1.610 56.439 54.840 -0.019 0.000 0.749 139 L CB -0.661 41.264 42.059 -0.222 0.000 0.893 139 L HN 0.309 nan 8.230 nan 0.000 0.432 140 T N -1.589 113.122 114.554 0.262 0.000 2.708 140 T HA -0.208 4.141 4.350 -0.002 0.000 0.266 140 T C 1.885 176.670 174.700 0.142 0.000 1.037 140 T CA 1.927 64.197 62.100 0.284 0.000 1.146 140 T CB -0.501 68.510 68.868 0.238 0.000 0.865 140 T HN 0.576 nan 8.240 nan 0.000 0.435 141 T N 1.760 116.367 114.554 0.089 0.000 2.849 141 T HA -0.093 4.256 4.350 -0.002 0.000 0.270 141 T C 1.862 176.582 174.700 0.033 0.000 1.066 141 T CA 1.338 63.469 62.100 0.052 0.000 1.130 141 T CB -0.843 68.041 68.868 0.028 0.000 0.864 141 T HN 0.678 nan 8.240 nan 0.000 0.481 142 I N -2.939 117.642 120.570 0.018 0.000 3.883 142 I HA 0.655 4.823 4.170 -0.002 0.000 0.326 142 I C 1.558 177.682 176.117 0.011 0.000 1.283 142 I CA 0.036 61.333 61.300 -0.007 0.000 1.161 142 I CB -0.059 37.908 38.000 -0.055 0.000 1.012 142 I HN 0.336 nan 8.210 nan 0.000 0.421 143 G N 0.595 109.422 108.800 0.044 0.000 2.154 143 G HA2 0.167 4.126 3.960 -0.002 0.000 0.186 143 G HA3 0.167 4.126 3.960 -0.002 0.000 0.186 143 G C 0.633 175.564 174.900 0.051 0.000 1.000 143 G CA -0.290 44.847 45.100 0.061 0.000 0.664 143 G HN 1.428 nan 8.290 nan 0.000 0.513 144 G N -0.757 108.035 108.800 -0.014 0.000 2.760 144 G HA2 0.152 4.110 3.960 -0.002 0.000 0.246 144 G HA3 0.152 4.110 3.960 -0.002 0.000 0.246 144 G C -0.839 173.877 174.900 -0.307 0.000 1.359 144 G CA 0.229 45.185 45.100 -0.241 0.000 0.861 144 G HN 0.583 nan 8.290 nan 0.000 0.541 145 P HA -0.122 nan 4.420 nan 0.000 0.216 145 P C 1.906 179.107 177.300 -0.165 0.000 1.153 145 P CA 2.094 64.976 63.100 -0.363 0.000 0.858 145 P CB -0.004 31.438 31.700 -0.431 0.000 0.789 146 K N -0.311 120.026 120.400 -0.106 0.000 2.103 146 K HA -0.146 4.172 4.320 -0.002 0.000 0.207 146 K C 1.854 178.442 176.600 -0.019 0.000 1.048 146 K CA 1.152 57.411 56.287 -0.045 0.000 0.930 146 K CB -0.703 31.786 32.500 -0.017 0.000 0.716 146 K HN 0.237 nan 8.250 nan 0.000 0.444 147 E N 0.987 121.176 120.200 -0.018 0.000 2.072 147 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 147 E C 2.071 178.702 176.600 0.053 0.000 0.982 147 E CA 0.407 56.817 56.400 0.018 0.000 0.803 147 E CB -0.384 29.322 29.700 0.010 0.000 0.755 147 E HN 0.101 nan 8.360 nan 0.000 0.453 148 L N 1.323 122.553 121.223 0.011 0.000 2.012 148 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 148 L C 2.165 179.131 176.870 0.160 0.000 1.073 148 L CA 2.027 56.912 54.840 0.074 0.000 0.748 148 L CB -1.113 40.959 42.059 0.021 0.000 0.891 148 L HN 0.063 nan 8.230 nan 0.000 0.431 149 T N -0.008 114.589 114.554 0.071 0.000 2.665 149 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 149 T C 1.859 176.626 174.700 0.113 0.000 1.035 149 T CA 1.618 63.762 62.100 0.074 0.000 1.151 149 T CB -0.622 68.252 68.868 0.010 0.000 0.862 149 T HN 0.558 nan 8.240 nan 0.000 0.438 150 A N 0.596 123.474 122.820 0.096 0.000 2.015 150 A HA 0.014 4.332 4.320 -0.002 0.000 0.219 150 A C 1.968 179.662 177.584 0.183 0.000 1.163 150 A CA 1.126 53.221 52.037 0.097 0.000 0.646 150 A CB -0.833 18.197 19.000 0.049 0.000 0.806 150 A HN 0.506 nan 8.150 nan 0.000 0.448 151 F N 0.736 120.722 119.950 0.061 0.000 2.084 151 F HA -0.117 4.409 4.527 -0.002 0.000 0.296 151 F C 1.875 177.729 175.800 0.091 0.000 1.111 151 F CA 1.633 59.674 58.000 0.069 0.000 1.224 151 F CB -0.404 38.628 39.000 0.053 0.000 0.991 151 F HN 0.144 nan 8.300 nan 0.000 0.471 152 L N -0.345 120.922 121.223 0.074 0.000 1.989 152 L HA -0.292 4.047 4.340 -0.002 0.000 0.211 152 L C 2.609 179.481 176.870 0.003 0.000 1.071 152 L CA 2.094 56.922 54.840 -0.020 0.000 0.749 152 L CB -1.327 40.800 42.059 0.113 0.000 0.890 152 L HN 0.271 nan 8.230 nan 0.000 0.431 153 H N 0.246 119.319 119.070 0.006 0.000 2.390 153 H HA -0.198 4.356 4.556 -0.002 0.000 0.298 153 H C 2.169 177.518 175.328 0.036 0.000 1.106 153 H CA 1.981 58.051 56.048 0.037 0.000 1.297 153 H CB 0.049 29.775 29.762 -0.060 0.000 1.375 153 H HN 0.266 nan 8.280 nan 0.000 0.509 154 N N 0.067 118.821 118.700 0.091 0.000 2.309 154 N HA -0.109 4.630 4.740 -0.002 0.000 0.182 154 N C 1.594 177.047 175.510 -0.095 0.000 1.018 154 N CA 1.352 54.414 53.050 0.021 0.000 0.876 154 N CB -0.020 38.475 38.487 0.014 0.000 0.972 154 N HN 0.620 nan 8.380 nan 0.000 0.434 155 M N -2.381 117.104 119.600 -0.192 0.000 2.505 155 M HA 0.287 4.766 4.480 -0.002 0.000 0.230 155 M C 0.766 176.978 176.300 -0.147 0.000 1.153 155 M CA 0.569 55.746 55.300 -0.205 0.000 0.997 155 M CB 0.667 33.069 32.600 -0.331 0.000 1.606 155 M HN -0.022 nan 8.290 nan 0.000 0.481 156 G N 0.876 109.596 108.800 -0.134 0.000 2.176 156 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.232 156 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.232 156 G C -0.498 174.265 174.900 -0.228 0.000 0.986 156 G CA 0.159 45.133 45.100 -0.209 0.000 0.643 156 G HN 0.601 nan 8.290 nan 0.000 0.522 157 D N 0.427 120.785 120.400 -0.069 0.000 2.479 157 D HA 0.376 5.014 4.640 -0.002 0.000 0.218 157 D C 1.030 177.418 176.300 0.148 0.000 1.131 157 D CA -0.466 53.531 54.000 -0.005 0.000 0.916 157 D CB -0.387 40.419 40.800 0.010 0.000 1.022 157 D HN 0.565 nan 8.370 nan 0.000 0.515 158 H N 1.538 120.562 119.070 -0.077 0.000 2.524 158 H HA 0.116 4.671 4.556 -0.002 0.000 0.280 158 H C 1.188 176.536 175.328 0.033 0.000 1.018 158 H CA -0.326 55.713 56.048 -0.015 0.000 1.165 158 H CB 1.258 30.991 29.762 -0.047 0.000 1.411 158 H HN 0.201 nan 8.280 nan 0.000 0.569 159 V N -0.248 119.746 119.914 0.134 0.000 2.854 159 V HA -0.046 4.073 4.120 -0.002 0.000 0.236 159 V C 1.021 177.156 176.094 0.069 0.000 1.157 159 V CA 0.571 62.922 62.300 0.085 0.000 1.187 159 V CB 0.660 32.521 31.823 0.062 0.000 0.949 159 V HN 0.220 nan 8.190 nan 0.000 0.488 160 T N 4.312 118.909 114.554 0.073 0.000 2.928 160 T HA 0.338 4.687 4.350 -0.002 0.000 0.305 160 T C -0.071 174.662 174.700 0.055 0.000 1.035 160 T CA 0.254 62.392 62.100 0.064 0.000 1.145 160 T CB -0.020 68.898 68.868 0.084 0.000 0.963 160 T HN 0.629 nan 8.240 nan 0.000 0.545 161 R N 1.520 122.034 120.500 0.023 0.000 2.566 161 R HA 0.639 4.977 4.340 -0.002 0.000 0.271 161 R C -2.031 174.236 176.300 -0.055 0.000 1.071 161 R CA -1.108 54.990 56.100 -0.003 0.000 0.915 161 R CB 0.881 31.175 30.300 -0.009 0.000 1.228 161 R HN 0.414 nan 8.270 nan 0.000 0.449 162 L N 2.589 123.759 121.223 -0.088 0.000 2.287 162 L HA 0.413 4.751 4.340 -0.002 0.000 0.287 162 L C -0.710 176.048 176.870 -0.187 0.000 1.022 162 L CA 0.221 54.944 54.840 -0.195 0.000 0.814 162 L CB 1.673 43.564 42.059 -0.280 0.000 1.217 162 L HN 0.832 nan 8.230 nan 0.000 0.420 163 D N 2.241 122.530 120.400 -0.185 0.000 2.470 163 D HA 0.209 4.848 4.640 -0.002 0.000 0.238 163 D C 0.244 176.469 176.300 -0.125 0.000 1.054 163 D CA 0.328 54.252 54.000 -0.128 0.000 0.896 163 D CB 0.465 41.222 40.800 -0.072 0.000 1.118 163 D HN 0.399 nan 8.370 nan 0.000 0.497 164 R N -0.772 119.632 120.500 -0.159 0.000 3.006 164 R HA 0.593 4.932 4.340 -0.002 0.000 0.235 164 R C -1.026 175.154 176.300 -0.201 0.000 1.362 164 R CA -0.877 55.191 56.100 -0.053 0.000 1.067 164 R CB 0.987 31.305 30.300 0.030 0.000 1.396 164 R HN -0.048 nan 8.270 nan 0.000 0.504 165 W N -0.007 121.247 121.300 -0.077 0.000 2.758 165 W HA 0.369 5.028 4.660 -0.002 0.000 0.355 165 W C -0.033 176.469 176.519 -0.029 0.000 1.223 165 W CA -0.620 56.693 57.345 -0.053 0.000 1.182 165 W CB 0.410 29.860 29.460 -0.016 0.000 1.464 165 W HN 0.140 nan 8.180 nan 0.000 0.630 166 E N 1.970 122.338 120.200 0.281 0.000 2.313 166 E HA 0.147 4.495 4.350 -0.002 0.000 0.276 166 E C -1.779 174.920 176.600 0.164 0.000 1.031 166 E CA -1.297 55.220 56.400 0.195 0.000 0.857 166 E CB 1.292 31.117 29.700 0.208 0.000 1.040 166 E HN 0.088 nan 8.360 nan 0.000 0.408 167 P HA 0.228 nan 4.420 nan 0.000 0.278 167 P C 0.190 177.537 177.300 0.078 0.000 1.502 167 P CA 0.009 63.173 63.100 0.107 0.000 1.114 167 P CB 0.574 32.331 31.700 0.094 0.000 1.541 168 E N 0.662 120.909 120.200 0.078 0.000 2.204 168 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 168 E C 1.739 178.355 176.600 0.028 0.000 0.990 168 E CA 0.995 57.427 56.400 0.053 0.000 0.821 168 E CB -0.907 28.829 29.700 0.061 0.000 0.750 168 E HN 0.297 nan 8.360 nan 0.000 0.477 169 L N -0.574 120.655 121.223 0.010 0.000 2.353 169 L HA -0.043 4.295 4.340 -0.002 0.000 0.220 169 L C 1.033 177.891 176.870 -0.021 0.000 1.133 169 L CA 1.452 56.264 54.840 -0.046 0.000 0.798 169 L CB -0.272 41.691 42.059 -0.160 0.000 0.922 169 L HN -0.025 nan 8.230 nan 0.000 0.445 170 N N 0.372 119.081 118.700 0.016 0.000 2.314 170 N HA -0.056 4.683 4.740 -0.002 0.000 0.200 170 N C 1.272 176.796 175.510 0.022 0.000 1.135 170 N CA 0.342 53.409 53.050 0.028 0.000 0.835 170 N CB 0.177 38.691 38.487 0.045 0.000 0.989 170 N HN 0.633 nan 8.380 nan 0.000 0.478 171 E N 1.425 121.633 120.200 0.013 0.000 2.085 171 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 171 E C 0.431 177.036 176.600 0.009 0.000 0.994 171 E CA 1.049 57.456 56.400 0.011 0.000 0.801 171 E CB -0.016 29.689 29.700 0.008 0.000 0.743 171 E HN 0.294 nan 8.360 nan 0.000 0.453 172 A N 0.309 123.130 122.820 0.002 0.000 2.822 172 A HA -0.222 4.097 4.320 -0.002 0.000 0.287 172 A C 0.461 178.042 177.584 -0.005 0.000 1.479 172 A CA 0.789 52.827 52.037 0.001 0.000 0.779 172 A CB -2.756 16.256 19.000 0.019 0.000 1.022 172 A HN 0.505 nan 8.150 nan 0.000 0.532 173 I N -1.119 119.444 120.570 -0.010 0.000 2.556 173 I HA 0.562 4.730 4.170 -0.002 0.000 0.284 173 I C -1.849 174.254 176.117 -0.024 0.000 1.114 173 I CA -1.849 59.444 61.300 -0.012 0.000 1.418 173 I CB 0.148 38.142 38.000 -0.010 0.000 1.394 173 I HN 0.173 nan 8.210 nan 0.000 0.552 174 P HA 0.022 nan 4.420 nan 0.000 0.262 174 P C -0.435 176.840 177.300 -0.042 0.000 1.182 174 P CA 0.485 63.564 63.100 -0.036 0.000 0.761 174 P CB 0.231 31.916 31.700 -0.026 0.000 0.795 175 N N -1.144 117.519 118.700 -0.061 0.000 2.965 175 N HA -0.162 4.577 4.740 -0.002 0.000 0.232 175 N C -0.020 175.459 175.510 -0.052 0.000 0.913 175 N CA 1.129 54.144 53.050 -0.059 0.000 0.981 175 N CB -1.556 36.904 38.487 -0.044 0.000 1.077 175 N HN 0.512 nan 8.380 nan 0.000 0.589 176 D N 1.321 121.692 120.400 -0.049 0.000 2.350 176 D HA 0.166 4.804 4.640 -0.002 0.000 0.249 176 D C 1.020 177.290 176.300 -0.050 0.000 1.119 176 D CA 0.274 54.249 54.000 -0.042 0.000 0.886 176 D CB 0.716 41.496 40.800 -0.034 0.000 1.195 176 D HN 0.160 nan 8.370 nan 0.000 0.437 177 E N 1.960 122.135 120.200 -0.043 0.000 2.385 177 E HA 0.029 4.378 4.350 -0.002 0.000 0.194 177 E C 0.311 176.886 176.600 -0.043 0.000 1.013 177 E CA 0.024 56.399 56.400 -0.043 0.000 0.866 177 E CB 0.421 30.102 29.700 -0.031 0.000 0.832 177 E HN 0.286 nan 8.360 nan 0.000 0.500 178 R N 1.943 122.417 120.500 -0.042 0.000 2.623 178 R HA -0.041 4.298 4.340 -0.002 0.000 0.271 178 R C -0.235 176.026 176.300 -0.065 0.000 1.043 178 R CA 0.379 56.449 56.100 -0.049 0.000 1.083 178 R CB 0.225 30.499 30.300 -0.043 0.000 0.974 178 R HN 0.087 nan 8.270 nan 0.000 0.436 179 D N 0.347 120.696 120.400 -0.086 0.000 2.772 179 D HA -0.163 4.475 4.640 -0.002 0.000 0.233 179 D C -0.161 176.088 176.300 -0.084 0.000 1.143 179 D CA 1.714 55.647 54.000 -0.112 0.000 0.700 179 D CB -1.124 39.599 40.800 -0.128 0.000 1.076 179 D HN 0.729 nan 8.370 nan 0.000 0.430 180 T N -4.004 110.511 114.554 -0.065 0.000 2.926 180 T HA 0.743 5.091 4.350 -0.002 0.000 0.289 180 T C 0.062 174.739 174.700 -0.038 0.000 1.054 180 T CA -0.490 61.571 62.100 -0.066 0.000 1.015 180 T CB 3.446 72.277 68.868 -0.061 0.000 1.167 180 T HN 0.037 nan 8.240 nan 0.000 0.526 181 T N -0.287 114.241 114.554 -0.044 0.000 2.754 181 T HA 0.672 5.021 4.350 -0.002 0.000 0.296 181 T C -1.516 173.222 174.700 0.063 0.000 1.205 181 T CA -0.887 61.223 62.100 0.016 0.000 1.009 181 T CB 1.543 70.440 68.868 0.049 0.000 1.368 181 T HN 0.731 nan 8.240 nan 0.000 0.509 182 M N 2.029 121.700 119.600 0.118 0.000 2.528 182 M HA 0.389 4.868 4.480 -0.002 0.000 0.321 182 M C -1.752 174.676 176.300 0.213 0.000 1.153 182 M CA -2.301 53.108 55.300 0.182 0.000 0.951 182 M CB 2.524 35.198 32.600 0.124 0.000 1.705 182 M HN 0.383 nan 8.290 nan 0.000 0.451 183 P HA -0.145 nan 4.420 nan 0.000 0.215 183 P C 0.884 178.244 177.300 0.100 0.000 1.153 183 P CA 1.548 64.762 63.100 0.189 0.000 0.853 183 P CB -0.056 31.718 31.700 0.123 0.000 0.788 184 A N -0.143 122.727 122.820 0.082 0.000 1.930 184 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 184 A C 2.344 179.952 177.584 0.040 0.000 1.175 184 A CA 1.961 54.022 52.037 0.040 0.000 0.627 184 A CB -1.496 17.521 19.000 0.028 0.000 0.815 184 A HN 0.199 nan 8.150 nan 0.000 0.443 185 A N -0.745 122.111 122.820 0.060 0.000 1.858 185 A HA -0.110 4.208 4.320 -0.002 0.000 0.216 185 A C 2.190 179.814 177.584 0.066 0.000 1.190 185 A CA 2.270 54.338 52.037 0.052 0.000 0.617 185 A CB -0.536 18.500 19.000 0.060 0.000 0.827 185 A HN 0.558 nan 8.150 nan 0.000 0.443 186 M N 0.374 120.039 119.600 0.108 0.000 2.159 186 M HA -0.034 4.444 4.480 -0.002 0.000 0.263 186 M C 2.091 178.439 176.300 0.080 0.000 1.063 186 M CA 1.737 57.113 55.300 0.127 0.000 1.110 186 M CB -0.679 32.059 32.600 0.230 0.000 1.374 186 M HN 0.375 nan 8.290 nan 0.000 0.411 187 A N -0.778 122.073 122.820 0.050 0.000 1.877 187 A HA -0.167 4.151 4.320 -0.002 0.000 0.216 187 A C 2.277 179.869 177.584 0.013 0.000 1.186 187 A CA 2.488 54.533 52.037 0.014 0.000 0.620 187 A CB -1.647 17.340 19.000 -0.021 0.000 0.822 187 A HN 0.693 nan 8.150 nan 0.000 0.443 188 T N -3.770 110.789 114.554 0.009 0.000 2.904 188 T HA -0.095 4.253 4.350 -0.002 0.000 0.267 188 T C 1.795 176.496 174.700 0.002 0.000 1.059 188 T CA 1.957 64.055 62.100 -0.003 0.000 1.137 188 T CB -0.812 68.045 68.868 -0.017 0.000 0.879 188 T HN 0.282 nan 8.240 nan 0.000 0.467 189 T N 2.054 116.618 114.554 0.017 0.000 2.737 189 T HA 0.074 4.423 4.350 -0.002 0.000 0.265 189 T C 1.749 176.473 174.700 0.041 0.000 1.038 189 T CA 1.163 63.277 62.100 0.023 0.000 1.144 189 T CB -0.513 68.383 68.868 0.046 0.000 0.866 189 T HN 0.236 nan 8.240 nan 0.000 0.434 190 L N 1.471 122.726 121.223 0.054 0.000 2.083 190 L HA 0.028 4.367 4.340 -0.002 0.000 0.209 190 L C 2.459 179.359 176.870 0.049 0.000 1.083 190 L CA 1.710 56.588 54.840 0.063 0.000 0.752 190 L CB -0.528 41.569 42.059 0.064 0.000 0.899 190 L HN 0.084 nan 8.230 nan 0.000 0.433 191 R N -0.346 120.173 120.500 0.031 0.000 2.073 191 R HA -0.201 4.138 4.340 -0.002 0.000 0.234 191 R C 2.297 178.605 176.300 0.014 0.000 1.134 191 R CA 1.865 57.977 56.100 0.019 0.000 0.952 191 R CB -0.150 30.152 30.300 0.004 0.000 0.850 191 R HN 0.341 nan 8.270 nan 0.000 0.433 192 K N 0.324 120.728 120.400 0.007 0.000 2.103 192 K HA -0.127 4.191 4.320 -0.002 0.000 0.207 192 K C 2.153 178.764 176.600 0.018 0.000 1.048 192 K CA 1.443 57.730 56.287 -0.001 0.000 0.930 192 K CB -0.139 32.349 32.500 -0.020 0.000 0.716 192 K HN 0.210 nan 8.250 nan 0.000 0.444 193 L N 0.583 121.830 121.223 0.041 0.000 2.017 193 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 193 L C 2.148 179.053 176.870 0.059 0.000 1.073 193 L CA 1.201 56.084 54.840 0.072 0.000 0.745 193 L CB -0.236 41.887 42.059 0.107 0.000 0.894 193 L HN 0.202 nan 8.230 nan 0.000 0.432 194 L N -1.214 120.039 121.223 0.050 0.000 2.341 194 L HA -0.056 4.282 4.340 -0.002 0.000 0.214 194 L C 1.941 178.821 176.870 0.016 0.000 1.115 194 L CA 1.347 56.211 54.840 0.039 0.000 0.820 194 L CB -0.343 41.746 42.059 0.050 0.000 0.944 194 L HN 0.416 nan 8.230 nan 0.000 0.452 195 T N -4.713 109.847 114.554 0.010 0.000 3.130 195 T HA 0.237 4.586 4.350 -0.002 0.000 0.288 195 T C 0.775 175.473 174.700 -0.004 0.000 0.936 195 T CA 0.158 62.255 62.100 -0.004 0.000 0.897 195 T CB 0.224 69.086 68.868 -0.011 0.000 1.178 195 T HN 0.104 nan 8.240 nan 0.000 0.543 196 G N 0.671 109.472 108.800 0.002 0.000 2.588 196 G HA2 0.436 4.395 3.960 -0.002 0.000 0.281 196 G HA3 0.436 4.395 3.960 -0.002 0.000 0.281 196 G C 0.249 175.150 174.900 0.002 0.000 1.236 196 G CA -0.579 44.519 45.100 -0.002 0.000 0.969 196 G HN 0.385 nan 8.290 nan 0.000 0.504 197 E N -0.705 119.495 120.200 -0.000 0.000 2.489 197 E HA -0.015 4.334 4.350 -0.002 0.000 0.193 197 E C 2.133 178.743 176.600 0.016 0.000 1.057 197 E CA -0.472 55.931 56.400 0.005 0.000 0.866 197 E CB 0.110 29.810 29.700 -0.000 0.000 0.916 197 E HN 0.277 nan 8.360 nan 0.000 0.500 198 L N 0.689 121.925 121.223 0.021 0.000 2.013 198 L HA -0.094 4.245 4.340 -0.002 0.000 0.212 198 L C 0.542 177.456 176.870 0.074 0.000 1.073 198 L CA 1.825 56.691 54.840 0.043 0.000 0.753 198 L CB -0.214 41.866 42.059 0.036 0.000 0.890 198 L HN 0.008 nan 8.230 nan 0.000 0.432 199 L N -0.807 120.454 121.223 0.064 0.000 2.330 199 L HA 0.353 4.692 4.340 -0.002 0.000 0.271 199 L C 0.406 177.295 176.870 0.032 0.000 1.013 199 L CA -0.678 54.199 54.840 0.062 0.000 0.816 199 L CB 1.491 43.589 42.059 0.065 0.000 1.287 199 L HN 0.097 nan 8.230 nan 0.000 0.435 200 T N -1.313 113.255 114.554 0.023 0.000 2.856 200 T HA 0.095 4.444 4.350 -0.002 0.000 0.306 200 T C 1.053 175.751 174.700 -0.004 0.000 1.062 200 T CA -0.512 61.593 62.100 0.008 0.000 1.083 200 T CB 0.977 69.848 68.868 0.004 0.000 0.984 200 T HN 0.584 nan 8.240 nan 0.000 0.542 201 L N 1.926 123.142 121.223 -0.011 0.000 2.043 201 L HA -0.042 4.297 4.340 -0.002 0.000 0.212 201 L C 2.708 179.557 176.870 -0.034 0.000 1.075 201 L CA 2.417 57.244 54.840 -0.021 0.000 0.752 201 L CB -1.190 40.855 42.059 -0.023 0.000 0.891 201 L HN 0.914 nan 8.230 nan 0.000 0.432 202 A N -1.336 121.463 122.820 -0.035 0.000 1.933 202 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 202 A C 2.409 179.948 177.584 -0.075 0.000 1.175 202 A CA 1.993 53.998 52.037 -0.053 0.000 0.628 202 A CB -0.891 18.083 19.000 -0.043 0.000 0.814 202 A HN 0.557 nan 8.150 nan 0.000 0.444 203 S N -1.034 114.634 115.700 -0.054 0.000 2.371 203 S HA -0.085 4.383 4.470 -0.002 0.000 0.224 203 S C 2.067 176.621 174.600 -0.077 0.000 1.029 203 S CA 1.025 59.185 58.200 -0.066 0.000 0.978 203 S CB -0.261 62.930 63.200 -0.015 0.000 0.833 203 S HN 0.594 nan 8.310 nan 0.000 0.466 204 R N 0.871 121.347 120.500 -0.040 0.000 2.094 204 R HA -0.191 4.148 4.340 -0.002 0.000 0.239 204 R C 2.582 178.846 176.300 -0.061 0.000 1.137 204 R CA 1.834 57.918 56.100 -0.027 0.000 0.943 204 R CB -0.369 29.922 30.300 -0.015 0.000 0.850 204 R HN 0.247 nan 8.270 nan 0.000 0.433 205 Q N 0.452 120.203 119.800 -0.081 0.000 2.096 205 Q HA -0.245 4.093 4.340 -0.002 0.000 0.204 205 Q C 1.964 177.851 176.000 -0.187 0.000 0.982 205 Q CA 1.945 57.688 55.803 -0.100 0.000 0.850 205 Q CB -0.191 28.494 28.738 -0.088 0.000 0.901 205 Q HN 0.170 nan 8.270 nan 0.000 0.422 206 Q N -0.472 119.158 119.800 -0.283 0.000 2.096 206 Q HA -0.148 4.190 4.340 -0.002 0.000 0.204 206 Q C 1.803 177.372 176.000 -0.718 0.000 0.982 206 Q CA 1.550 57.006 55.803 -0.579 0.000 0.850 206 Q CB -0.635 27.717 28.738 -0.644 0.000 0.901 206 Q HN 0.463 nan 8.270 nan 0.000 0.422 207 L N -0.159 120.855 121.223 -0.348 0.000 1.989 207 L HA -0.125 4.214 4.340 -0.002 0.000 0.211 207 L C 2.128 179.006 176.870 0.014 0.000 1.071 207 L CA 1.781 56.584 54.840 -0.062 0.000 0.749 207 L CB -0.712 41.382 42.059 0.058 0.000 0.890 207 L HN 0.391 nan 8.230 nan 0.000 0.431 208 I N -0.356 120.211 120.570 -0.006 0.000 2.208 208 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 208 I C 2.022 178.174 176.117 0.058 0.000 1.097 208 I CA 1.405 62.751 61.300 0.077 0.000 1.363 208 I CB -0.515 37.548 38.000 0.106 0.000 1.051 208 I HN 0.293 nan 8.210 nan 0.000 0.413 209 D N -0.136 120.228 120.400 -0.060 0.000 2.149 209 D HA -0.202 4.436 4.640 -0.002 0.000 0.198 209 D C 1.952 178.269 176.300 0.029 0.000 0.990 209 D CA 1.103 55.062 54.000 -0.069 0.000 0.839 209 D CB -0.213 40.472 40.800 -0.191 0.000 0.948 209 D HN 0.372 nan 8.370 nan 0.000 0.460 210 W N 0.732 122.040 121.300 0.013 0.000 2.379 210 W HA 0.016 4.675 4.660 -0.002 0.000 0.307 210 W C 2.386 178.897 176.519 -0.012 0.000 1.200 210 W CA 0.424 57.767 57.345 -0.004 0.000 1.297 210 W CB -1.029 28.424 29.460 -0.012 0.000 1.140 210 W HN 0.077 nan 8.180 nan 0.000 0.507 211 M N -0.181 119.549 119.600 0.217 0.000 2.159 211 M HA -0.198 4.280 4.480 -0.002 0.000 0.263 211 M C 1.924 178.242 176.300 0.029 0.000 1.063 211 M CA 1.816 57.179 55.300 0.106 0.000 1.110 211 M CB -0.789 31.870 32.600 0.097 0.000 1.374 211 M HN -0.003 nan 8.290 nan 0.000 0.411 212 E N 0.837 121.044 120.200 0.011 0.000 2.110 212 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 212 E C 1.635 178.212 176.600 -0.037 0.000 0.988 212 E CA 1.221 57.572 56.400 -0.082 0.000 0.804 212 E CB 0.050 29.712 29.700 -0.063 0.000 0.745 212 E HN 0.484 nan 8.360 nan 0.000 0.458 213 A N 1.082 123.921 122.820 0.032 0.000 2.276 213 A HA -0.019 4.300 4.320 -0.002 0.000 0.212 213 A C 0.330 177.934 177.584 0.033 0.000 1.230 213 A CA 0.109 52.171 52.037 0.041 0.000 0.844 213 A CB -0.285 18.768 19.000 0.088 0.000 0.860 213 A HN 0.265 nan 8.150 nan 0.000 0.486 214 D N 0.158 120.571 120.400 0.020 0.000 2.648 214 D HA -0.031 4.607 4.640 -0.002 0.000 0.229 214 D C 0.720 177.024 176.300 0.008 0.000 1.119 214 D CA 0.934 54.941 54.000 0.013 0.000 0.850 214 D CB 0.521 41.321 40.800 0.001 0.000 1.169 214 D HN 0.223 nan 8.370 nan 0.000 0.489 215 K N 1.861 122.270 120.400 0.017 0.000 2.402 215 K HA 0.124 4.442 4.320 -0.002 0.000 0.204 215 K C 0.975 177.589 176.600 0.024 0.000 1.056 215 K CA 0.027 56.326 56.287 0.019 0.000 1.069 215 K CB 0.712 33.228 32.500 0.026 0.000 0.888 215 K HN 0.371 nan 8.250 nan 0.000 0.546 216 V N -3.937 115.991 119.914 0.024 0.000 3.477 216 V HA 0.431 4.550 4.120 -0.002 0.000 0.297 216 V C 0.966 177.062 176.094 0.003 0.000 1.433 216 V CA 0.239 62.554 62.300 0.025 0.000 1.052 216 V CB 0.841 32.691 31.823 0.044 0.000 0.895 216 V HN 0.026 nan 8.190 nan 0.000 0.438 217 A N 0.965 123.782 122.820 -0.005 0.000 2.379 217 A HA 0.566 4.885 4.320 -0.002 0.000 0.236 217 A C 2.007 179.579 177.584 -0.020 0.000 1.272 217 A CA 0.648 52.676 52.037 -0.015 0.000 0.886 217 A CB -0.647 18.343 19.000 -0.018 0.000 0.962 217 A HN 0.636 nan 8.150 nan 0.000 0.504 218 G N 2.002 110.793 108.800 -0.016 0.000 2.574 218 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.220 218 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.220 218 G C -0.250 174.634 174.900 -0.025 0.000 1.173 218 G CA 1.483 46.571 45.100 -0.021 0.000 0.772 218 G HN 0.544 nan 8.290 nan 0.000 0.585 219 P HA 0.215 nan 4.420 nan 0.000 0.253 219 P C 0.837 178.120 177.300 -0.027 0.000 1.260 219 P CA 0.201 63.286 63.100 -0.024 0.000 0.800 219 P CB 0.121 31.809 31.700 -0.019 0.000 1.162 220 L N -1.332 119.874 121.223 -0.028 0.000 2.617 220 L HA 0.252 4.591 4.340 -0.002 0.000 0.193 220 L C 2.402 179.253 176.870 -0.032 0.000 1.655 220 L CA -0.639 54.184 54.840 -0.028 0.000 3.079 220 L CB -1.130 40.914 42.059 -0.026 0.000 2.896 220 L HN -0.279 nan 8.230 nan 0.000 0.876 221 L N -0.110 121.097 121.223 -0.027 0.000 2.043 221 L HA -0.204 4.134 4.340 -0.002 0.000 0.212 221 L C 2.808 179.649 176.870 -0.048 0.000 1.075 221 L CA 1.441 56.266 54.840 -0.025 0.000 0.752 221 L CB -0.564 41.495 42.059 -0.000 0.000 0.891 221 L HN 0.401 nan 8.230 nan 0.000 0.432 222 R N 0.019 120.491 120.500 -0.048 0.000 2.139 222 R HA -0.177 4.162 4.340 -0.002 0.000 0.243 222 R C 2.490 178.746 176.300 -0.072 0.000 1.145 222 R CA 1.692 57.756 56.100 -0.060 0.000 0.976 222 R CB -0.435 29.834 30.300 -0.051 0.000 0.866 222 R HN 0.509 nan 8.270 nan 0.000 0.449 223 S N -0.493 115.168 115.700 -0.065 0.000 2.481 223 S HA 0.034 4.502 4.470 -0.002 0.000 0.231 223 S C 1.745 176.289 174.600 -0.092 0.000 0.996 223 S CA 0.737 58.895 58.200 -0.069 0.000 0.942 223 S CB 0.409 63.577 63.200 -0.053 0.000 0.768 223 S HN 0.338 nan 8.310 nan 0.000 0.520 224 A N 0.151 122.904 122.820 -0.110 0.000 2.343 224 A HA 0.547 4.866 4.320 -0.002 0.000 0.223 224 A C 0.514 177.955 177.584 -0.239 0.000 1.214 224 A CA -0.444 51.504 52.037 -0.148 0.000 0.900 224 A CB -0.173 18.753 19.000 -0.123 0.000 0.942 224 A HN 0.463 nan 8.150 nan 0.000 0.507 225 L N 2.214 123.298 121.223 -0.233 0.000 2.462 225 L HA 0.307 4.645 4.340 -0.002 0.000 0.272 225 L C -2.217 174.414 176.870 -0.398 0.000 1.166 225 L CA -1.229 53.404 54.840 -0.345 0.000 0.880 225 L CB 0.482 42.428 42.059 -0.190 0.000 1.142 225 L HN 0.086 nan 8.230 nan 0.000 0.473 226 P HA 0.302 nan 4.420 nan 0.000 0.279 226 P C -1.159 175.993 177.300 -0.246 0.000 1.252 226 P CA -0.656 62.140 63.100 -0.507 0.000 0.811 226 P CB 0.743 32.032 31.700 -0.684 0.000 1.035 227 A N 1.110 123.876 122.820 -0.091 0.000 2.540 227 A HA 0.400 4.718 4.320 -0.002 0.000 0.239 227 A C 1.448 179.124 177.584 0.153 0.000 1.061 227 A CA 0.839 52.889 52.037 0.021 0.000 0.758 227 A CB -1.472 17.533 19.000 0.009 0.000 0.991 227 A HN 0.931 nan 8.150 nan 0.000 0.502 228 G N 0.286 109.175 108.800 0.148 0.000 2.179 228 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.260 228 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.260 228 G C -0.065 174.964 174.900 0.216 0.000 0.977 228 G CA 0.407 45.601 45.100 0.156 0.000 0.641 228 G HN 0.754 nan 8.290 nan 0.000 0.533 229 W N -0.080 121.189 121.300 -0.053 0.000 2.283 229 W HA 0.725 5.383 4.660 -0.002 0.000 0.341 229 W C 0.433 176.957 176.519 0.010 0.000 1.206 229 W CA -1.283 56.029 57.345 -0.054 0.000 1.294 229 W CB 0.336 29.714 29.460 -0.137 0.000 1.154 229 W HN 0.086 nan 8.180 nan 0.000 0.613 230 F N 4.325 124.312 119.950 0.060 0.000 2.394 230 F HA 0.585 5.111 4.527 -0.002 0.000 0.340 230 F C -0.594 175.254 175.800 0.080 0.000 1.105 230 F CA -0.971 57.050 58.000 0.036 0.000 1.124 230 F CB 0.328 39.312 39.000 -0.028 0.000 1.145 230 F HN 0.125 nan 8.300 nan 0.000 0.505 231 I N 5.460 125.562 120.570 -0.780 0.000 2.548 231 I HA 0.603 4.771 4.170 -0.002 0.000 0.287 231 I C -1.667 174.052 176.117 -0.664 0.000 1.103 231 I CA -0.525 60.471 61.300 -0.507 0.000 1.049 231 I CB 1.415 39.321 38.000 -0.156 0.000 1.232 231 I HN 0.771 nan 8.210 nan 0.000 0.429 232 A N 5.990 128.572 122.820 -0.397 0.000 2.340 232 A HA 0.737 5.056 4.320 -0.002 0.000 0.297 232 A C -1.382 176.184 177.584 -0.030 0.000 1.195 232 A CA -0.452 51.484 52.037 -0.169 0.000 0.769 232 A CB 0.640 19.656 19.000 0.026 0.000 1.163 232 A HN 0.711 nan 8.150 nan 0.000 0.472 233 D N 0.931 121.313 120.400 -0.029 0.000 2.636 233 D HA 0.779 5.418 4.640 -0.002 0.000 0.275 233 D C -0.858 175.445 176.300 0.005 0.000 1.130 233 D CA -0.749 53.248 54.000 -0.005 0.000 1.031 233 D CB 1.190 41.977 40.800 -0.020 0.000 1.451 233 D HN 0.227 nan 8.370 nan 0.000 0.505 234 K N -0.179 120.222 120.400 0.001 0.000 2.616 234 K HA 0.479 4.798 4.320 -0.002 0.000 0.255 234 K C -1.154 175.444 176.600 -0.003 0.000 0.995 234 K CA -0.308 55.980 56.287 0.001 0.000 0.860 234 K CB 1.359 33.863 32.500 0.007 0.000 1.264 234 K HN 0.620 nan 8.250 nan 0.000 0.451 235 S N 1.323 117.021 115.700 -0.004 0.000 2.719 235 S HA 0.957 5.426 4.470 -0.002 0.000 0.285 235 S C 0.197 174.812 174.600 0.025 0.000 1.137 235 S CA -0.334 57.866 58.200 -0.000 0.000 1.012 235 S CB 1.572 64.765 63.200 -0.012 0.000 1.134 235 S HN 0.870 nan 8.310 nan 0.000 0.544 236 G N -1.355 107.468 108.800 0.038 0.000 2.616 236 G HA2 0.692 4.650 3.960 -0.002 0.000 0.294 236 G HA3 0.692 4.650 3.960 -0.002 0.000 0.294 236 G C -1.440 173.491 174.900 0.052 0.000 1.489 236 G CA -0.287 44.848 45.100 0.058 0.000 0.836 236 G HN 1.246 nan 8.290 nan 0.000 0.527 237 A N -0.768 122.069 122.820 0.029 0.000 2.556 237 A HA 1.077 5.395 4.320 -0.002 0.000 0.294 237 A C 0.136 177.737 177.584 0.029 0.000 1.091 237 A CA 0.124 52.174 52.037 0.022 0.000 0.704 237 A CB 1.871 20.856 19.000 -0.024 0.000 1.300 237 A HN 2.382 nan 8.150 nan 0.000 0.406 238 G N -0.532 108.289 108.800 0.036 0.000 2.634 238 G HA2 0.558 4.516 3.960 -0.002 0.000 0.309 238 G HA3 0.558 4.516 3.960 -0.002 0.000 0.309 238 G C -1.093 173.826 174.900 0.032 0.000 1.299 238 G CA -0.649 44.473 45.100 0.035 0.000 0.798 238 G HN 0.702 nan 8.290 nan 0.000 0.490 239 E N -0.097 120.121 120.200 0.030 0.000 2.421 239 E HA 0.269 4.617 4.350 -0.002 0.000 0.253 239 E C -0.066 176.554 176.600 0.032 0.000 1.277 239 E CA -0.274 56.142 56.400 0.027 0.000 0.968 239 E CB 0.490 30.203 29.700 0.022 0.000 1.040 239 E HN 0.547 nan 8.360 nan 0.000 0.512 240 R N -0.650 119.867 120.500 0.028 0.000 3.516 240 R HA -0.220 4.118 4.340 -0.002 0.000 0.271 240 R C 0.848 177.174 176.300 0.044 0.000 1.098 240 R CA 0.469 56.588 56.100 0.032 0.000 0.732 240 R CB -2.297 28.019 30.300 0.027 0.000 1.152 240 R HN 1.004 nan 8.270 nan 0.000 0.455 241 G N -0.771 108.054 108.800 0.042 0.000 2.168 241 G HA2 -0.384 3.574 3.960 -0.002 0.000 0.257 241 G HA3 -0.384 3.574 3.960 -0.002 0.000 0.257 241 G C 0.124 175.066 174.900 0.070 0.000 0.997 241 G CA 0.421 45.550 45.100 0.049 0.000 0.708 241 G HN 0.449 nan 8.290 nan 0.000 0.520 242 S N -0.631 115.115 115.700 0.076 0.000 2.562 242 S HA 0.656 5.125 4.470 -0.002 0.000 0.281 242 S C 0.422 175.082 174.600 0.099 0.000 1.333 242 S CA 0.234 58.498 58.200 0.108 0.000 1.052 242 S CB 1.793 65.058 63.200 0.108 0.000 0.884 242 S HN 0.805 nan 8.310 nan 0.000 0.506 243 R N 0.262 120.842 120.500 0.132 0.000 2.634 243 R HA 0.624 4.963 4.340 -0.002 0.000 0.263 243 R C -0.710 175.676 176.300 0.144 0.000 1.060 243 R CA 0.019 56.181 56.100 0.104 0.000 0.898 243 R CB 1.400 31.735 30.300 0.059 0.000 1.253 243 R HN 0.898 nan 8.270 nan 0.000 0.461 244 G N 2.034 110.896 108.800 0.103 0.000 2.576 244 G HA2 0.623 4.581 3.960 -0.002 0.000 0.290 244 G HA3 0.623 4.581 3.960 -0.002 0.000 0.290 244 G C -1.878 172.972 174.900 -0.084 0.000 1.442 244 G CA -0.435 44.675 45.100 0.018 0.000 0.792 244 G HN 0.650 nan 8.290 nan 0.000 0.491 245 I N 0.118 120.530 120.570 -0.263 0.000 2.787 245 I HA 0.645 4.814 4.170 -0.002 0.000 0.294 245 I C -1.230 174.730 176.117 -0.261 0.000 1.365 245 I CA -1.310 59.880 61.300 -0.182 0.000 1.029 245 I CB 2.184 40.125 38.000 -0.098 0.000 1.313 245 I HN 0.740 nan 8.210 nan 0.000 0.431 246 I N 4.503 124.990 120.570 -0.139 0.000 2.569 246 I HA 1.011 5.179 4.170 -0.002 0.000 0.296 246 I C -0.957 175.143 176.117 -0.028 0.000 1.028 246 I CA -0.392 60.851 61.300 -0.094 0.000 1.082 246 I CB 1.919 39.899 38.000 -0.034 0.000 1.264 246 I HN 0.688 nan 8.210 nan 0.000 0.429 247 A N 3.986 126.807 122.820 0.000 0.000 2.605 247 A HA 0.852 5.170 4.320 -0.002 0.000 0.294 247 A C -1.431 176.209 177.584 0.093 0.000 1.062 247 A CA -0.399 51.664 52.037 0.043 0.000 0.682 247 A CB 1.439 20.463 19.000 0.040 0.000 1.278 247 A HN 1.366 nan 8.150 nan 0.000 0.410 248 A N 1.508 124.413 122.820 0.141 0.000 2.304 248 A HA 0.786 5.105 4.320 -0.002 0.000 0.314 248 A C -0.372 177.403 177.584 0.318 0.000 1.187 248 A CA -0.263 51.908 52.037 0.223 0.000 0.810 248 A CB 0.171 19.321 19.000 0.251 0.000 1.183 248 A HN 2.134 nan 8.150 nan 0.000 0.487 249 L N 0.417 121.851 121.223 0.351 0.000 2.403 249 L HA 1.099 5.438 4.340 -0.002 0.000 0.253 249 L C -0.211 176.874 176.870 0.358 0.000 1.045 249 L CA -0.707 54.368 54.840 0.391 0.000 0.845 249 L CB 2.138 44.385 42.059 0.314 0.000 1.447 249 L HN 1.196 nan 8.230 nan 0.000 0.411 250 G N 0.026 108.909 108.800 0.139 0.000 2.355 250 G HA2 0.501 4.460 3.960 -0.002 0.000 0.296 250 G HA3 0.501 4.460 3.960 -0.002 0.000 0.296 250 G C -3.458 170.911 174.900 -0.886 0.000 1.507 250 G CA -0.664 44.267 45.100 -0.282 0.000 0.823 250 G HN 0.508 nan 8.290 nan 0.000 0.569 251 P HA 0.333 nan 4.420 nan 0.000 0.276 251 P C -0.582 176.299 177.300 -0.699 0.000 1.252 251 P CA 0.110 62.171 63.100 -1.731 0.000 0.802 251 P CB 0.568 31.455 31.700 -1.355 0.000 1.035 252 D N -0.427 119.684 120.400 -0.482 0.000 2.746 252 D HA -0.163 4.476 4.640 -0.002 0.000 0.236 252 D C 0.877 177.100 176.300 -0.128 0.000 1.129 252 D CA 1.577 55.450 54.000 -0.213 0.000 0.691 252 D CB -2.028 38.666 40.800 -0.176 0.000 1.077 252 D HN 0.881 nan 8.370 nan 0.000 0.432 253 G N 0.516 109.280 108.800 -0.060 0.000 2.225 253 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.267 253 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.267 253 G C 0.176 175.051 174.900 -0.042 0.000 1.024 253 G CA 1.188 46.322 45.100 0.057 0.000 0.784 253 G HN 0.805 nan 8.290 nan 0.000 0.507 254 K N -0.968 119.344 120.400 -0.147 0.000 2.527 254 K HA 0.691 5.010 4.320 -0.002 0.000 0.260 254 K C -3.496 172.911 176.600 -0.321 0.000 0.937 254 K CA -2.295 53.759 56.287 -0.388 0.000 0.826 254 K CB 3.386 35.710 32.500 -0.292 0.000 1.359 254 K HN -0.002 nan 8.250 nan 0.000 0.434 255 P HA 0.148 nan 4.420 nan 0.000 0.286 255 P C -0.184 177.100 177.300 -0.025 0.000 1.261 255 P CA -0.471 62.582 63.100 -0.078 0.000 0.821 255 P CB 1.391 33.070 31.700 -0.034 0.000 1.013 256 S N 1.017 116.787 115.700 0.116 0.000 2.733 256 S HA 0.289 4.758 4.470 -0.002 0.000 0.270 256 S C 0.472 175.145 174.600 0.121 0.000 1.062 256 S CA -0.435 57.825 58.200 0.099 0.000 1.256 256 S CB 0.323 63.583 63.200 0.100 0.000 1.187 256 S HN 0.359 nan 8.310 nan 0.000 0.666 257 R N 0.151 120.775 120.500 0.206 0.000 2.740 257 R HA 0.636 4.975 4.340 -0.002 0.000 0.273 257 R C -1.723 174.665 176.300 0.146 0.000 0.998 257 R CA -0.611 55.569 56.100 0.134 0.000 0.900 257 R CB 1.865 32.207 30.300 0.069 0.000 1.223 257 R HN 0.181 nan 8.270 nan 0.000 0.466 258 I N 1.962 122.569 120.570 0.061 0.000 2.377 258 I HA 0.363 4.531 4.170 -0.002 0.000 0.293 258 I C -0.633 175.477 176.117 -0.011 0.000 0.987 258 I CA -0.841 60.485 61.300 0.043 0.000 1.185 258 I CB 1.996 40.007 38.000 0.017 0.000 1.341 258 I HN 0.152 nan 8.210 nan 0.000 0.455 259 V N 7.200 127.109 119.914 -0.009 0.000 2.531 259 V HA 0.491 4.609 4.120 -0.002 0.000 0.301 259 V C -0.450 175.567 176.094 -0.127 0.000 1.034 259 V CA -0.643 61.606 62.300 -0.086 0.000 0.865 259 V CB 2.213 34.055 31.823 0.032 0.000 0.995 259 V HN 0.370 nan 8.190 nan 0.000 0.424 260 V N 6.367 126.142 119.914 -0.233 0.000 2.531 260 V HA 0.600 4.719 4.120 -0.002 0.000 0.301 260 V C -0.608 175.295 176.094 -0.317 0.000 1.034 260 V CA -0.377 61.758 62.300 -0.275 0.000 0.865 260 V CB 1.996 33.690 31.823 -0.214 0.000 0.995 260 V HN 0.725 nan 8.190 nan 0.000 0.424 261 I N 5.100 125.426 120.570 -0.406 0.000 2.512 261 I HA 0.531 4.700 4.170 -0.002 0.000 0.287 261 I C -1.422 174.379 176.117 -0.527 0.000 1.069 261 I CA -0.442 60.683 61.300 -0.292 0.000 1.056 261 I CB 2.011 39.959 38.000 -0.085 0.000 1.229 261 I HN 0.502 nan 8.210 nan 0.000 0.429 262 Y N 3.152 123.277 120.300 -0.291 0.000 2.499 262 Y HA 0.658 5.206 4.550 -0.003 0.000 0.347 262 Y C 0.235 175.913 175.900 -0.370 0.000 0.987 262 Y CA -0.712 57.166 58.100 -0.370 0.000 1.044 262 Y CB 2.648 40.730 38.460 -0.629 0.000 1.245 262 Y HN 0.422 nan 8.280 nan 0.000 0.461 263 T N 0.720 115.371 114.554 0.162 0.000 2.883 263 T HA 0.681 5.030 4.350 -0.002 0.000 0.301 263 T C -1.438 173.463 174.700 0.336 0.000 1.158 263 T CA -0.341 61.916 62.100 0.260 0.000 1.007 263 T CB 1.881 70.837 68.868 0.147 0.000 1.186 263 T HN 0.693 nan 8.240 nan 0.000 0.499 264 T N 0.400 115.144 114.554 0.316 0.000 2.893 264 T HA 0.555 4.904 4.350 -0.002 0.000 0.337 264 T C 0.602 175.382 174.700 0.134 0.000 1.587 264 T CA 0.922 63.144 62.100 0.203 0.000 1.066 264 T CB 0.638 69.623 68.868 0.194 0.000 1.414 264 T HN 1.794 nan 8.240 nan 0.000 0.488 265 G N 1.901 110.751 108.800 0.084 0.000 2.234 265 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.235 265 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.235 265 G C 0.496 175.429 174.900 0.054 0.000 0.997 265 G CA 0.670 45.804 45.100 0.057 0.000 0.623 265 G HN 1.382 nan 8.290 nan 0.000 0.514 266 S N 0.189 115.928 115.700 0.064 0.000 2.572 266 S HA 0.417 4.885 4.470 -0.002 0.000 0.279 266 S C 1.301 175.923 174.600 0.037 0.000 1.341 266 S CA 0.960 59.190 58.200 0.050 0.000 1.043 266 S CB 0.783 64.014 63.200 0.051 0.000 0.887 266 S HN 0.476 nan 8.310 nan 0.000 0.516 267 Q N 2.180 121.997 119.800 0.029 0.000 2.247 267 Q HA 0.348 4.687 4.340 -0.002 0.000 0.204 267 Q C 0.458 176.470 176.000 0.020 0.000 0.872 267 Q CA -0.236 55.580 55.803 0.023 0.000 0.951 267 Q CB 0.366 29.115 28.738 0.019 0.000 1.099 267 Q HN 0.694 nan 8.270 nan 0.000 0.501 268 A N 1.626 124.458 122.820 0.021 0.000 2.366 268 A HA 0.339 4.658 4.320 -0.002 0.000 0.249 268 A C 0.703 178.296 177.584 0.015 0.000 1.084 268 A CA -0.321 51.726 52.037 0.017 0.000 0.794 268 A CB 0.255 19.265 19.000 0.016 0.000 1.034 268 A HN 0.315 nan 8.150 nan 0.000 0.491 269 T N -0.347 114.213 114.554 0.010 0.000 2.813 269 T HA 0.233 4.582 4.350 -0.002 0.000 0.297 269 T C 1.129 175.833 174.700 0.007 0.000 1.036 269 T CA 0.465 62.570 62.100 0.008 0.000 1.044 269 T CB 0.250 69.121 68.868 0.005 0.000 0.993 269 T HN 0.616 nan 8.240 nan 0.000 0.535 270 M N 0.960 120.563 119.600 0.005 0.000 2.080 270 M HA -0.103 4.376 4.480 -0.002 0.000 0.260 270 M C 1.492 177.792 176.300 -0.001 0.000 1.068 270 M CA 1.874 57.175 55.300 0.002 0.000 1.109 270 M CB -1.128 31.470 32.600 -0.003 0.000 1.342 270 M HN 0.720 nan 8.290 nan 0.000 0.405 271 D N -0.109 120.290 120.400 -0.002 0.000 2.117 271 D HA -0.160 4.478 4.640 -0.002 0.000 0.197 271 D C 1.914 178.211 176.300 -0.006 0.000 0.987 271 D CA 1.642 55.640 54.000 -0.005 0.000 0.829 271 D CB -0.319 40.478 40.800 -0.004 0.000 0.961 271 D HN 0.554 nan 8.370 nan 0.000 0.460 272 E N 0.223 120.422 120.200 -0.003 0.000 2.150 272 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 272 E C 2.160 178.758 176.600 -0.004 0.000 0.985 272 E CA 0.505 56.903 56.400 -0.004 0.000 0.814 272 E CB 0.073 29.772 29.700 -0.000 0.000 0.752 272 E HN 0.165 nan 8.360 nan 0.000 0.466 273 R N 0.516 121.016 120.500 0.001 0.000 2.092 273 R HA -0.029 4.310 4.340 -0.002 0.000 0.231 273 R C 1.796 178.093 176.300 -0.005 0.000 1.119 273 R CA 1.035 57.137 56.100 0.003 0.000 0.970 273 R CB -0.063 30.246 30.300 0.014 0.000 0.864 273 R HN 0.134 nan 8.270 nan 0.000 0.440 274 N N 0.672 119.368 118.700 -0.008 0.000 2.142 274 N HA -0.119 4.619 4.740 -0.002 0.000 0.186 274 N C 1.645 177.143 175.510 -0.020 0.000 1.023 274 N CA 1.179 54.220 53.050 -0.014 0.000 0.852 274 N CB -0.177 38.301 38.487 -0.014 0.000 0.998 274 N HN 0.195 nan 8.380 nan 0.000 0.424 275 R N 0.703 121.191 120.500 -0.019 0.000 2.080 275 R HA -0.069 4.270 4.340 -0.002 0.000 0.236 275 R C 2.010 178.292 176.300 -0.030 0.000 1.137 275 R CA 1.094 57.179 56.100 -0.024 0.000 0.943 275 R CB -0.244 30.043 30.300 -0.021 0.000 0.846 275 R HN 0.310 nan 8.270 nan 0.000 0.431 276 Q N 0.533 120.315 119.800 -0.029 0.000 2.135 276 Q HA -0.124 4.214 4.340 -0.002 0.000 0.204 276 Q C 2.222 178.193 176.000 -0.048 0.000 0.981 276 Q CA 1.356 57.135 55.803 -0.040 0.000 0.856 276 Q CB -0.207 28.509 28.738 -0.036 0.000 0.902 276 Q HN 0.442 nan 8.270 nan 0.000 0.425 277 I N 0.462 121.010 120.570 -0.036 0.000 2.252 277 I HA -0.231 3.937 4.170 -0.002 0.000 0.245 277 I C 2.262 178.360 176.117 -0.032 0.000 1.102 277 I CA 0.976 62.255 61.300 -0.034 0.000 1.385 277 I CB -0.289 37.695 38.000 -0.027 0.000 1.064 277 I HN 0.069 nan 8.210 nan 0.000 0.414 278 A N 0.031 122.831 122.820 -0.034 0.000 1.969 278 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 278 A C 2.195 179.754 177.584 -0.042 0.000 1.169 278 A CA 1.341 53.355 52.037 -0.037 0.000 0.635 278 A CB -0.351 18.625 19.000 -0.039 0.000 0.810 278 A HN 0.308 nan 8.150 nan 0.000 0.445 279 E N -0.014 120.159 120.200 -0.046 0.000 2.106 279 E HA -0.109 4.239 4.350 -0.002 0.000 0.192 279 E C 1.922 178.488 176.600 -0.057 0.000 0.984 279 E CA 0.857 57.227 56.400 -0.050 0.000 0.806 279 E CB -0.328 29.342 29.700 -0.051 0.000 0.750 279 E HN 0.744 nan 8.360 nan 0.000 0.458 280 I N 0.523 121.052 120.570 -0.070 0.000 2.252 280 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 280 I C 2.476 178.576 176.117 -0.028 0.000 1.102 280 I CA 1.224 62.466 61.300 -0.096 0.000 1.385 280 I CB -0.527 37.389 38.000 -0.139 0.000 1.064 280 I HN 0.104 nan 8.210 nan 0.000 0.414 281 G N 0.617 109.417 108.800 0.000 0.000 2.446 281 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.217 281 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.217 281 G C 1.882 176.787 174.900 0.008 0.000 1.168 281 G CA 0.880 46.000 45.100 0.033 0.000 0.771 281 G HN 0.487 nan 8.290 nan 0.000 0.551 282 A N 0.547 123.347 122.820 -0.033 0.000 1.948 282 A HA -0.108 4.210 4.320 -0.002 0.000 0.220 282 A C 2.665 180.235 177.584 -0.023 0.000 1.177 282 A CA 2.617 54.620 52.037 -0.056 0.000 0.636 282 A CB -0.841 18.120 19.000 -0.064 0.000 0.815 282 A HN 0.510 nan 8.150 nan 0.000 0.449 283 S N -0.339 115.371 115.700 0.017 0.000 2.368 283 S HA -0.120 4.348 4.470 -0.002 0.000 0.224 283 S C 2.027 176.745 174.600 0.196 0.000 1.029 283 S CA 1.396 59.653 58.200 0.096 0.000 0.988 283 S CB -0.641 62.593 63.200 0.056 0.000 0.838 283 S HN 0.817 nan 8.310 nan 0.000 0.462 284 L N -0.175 121.148 121.223 0.167 0.000 2.141 284 L HA 0.104 4.443 4.340 -0.002 0.000 0.209 284 L C 2.039 179.140 176.870 0.386 0.000 1.094 284 L CA 1.292 56.299 54.840 0.278 0.000 0.763 284 L CB -0.561 41.689 42.059 0.318 0.000 0.908 284 L HN 0.192 nan 8.230 nan 0.000 0.437 285 I N 1.080 121.792 120.570 0.237 0.000 2.233 285 I HA -0.193 3.975 4.170 -0.002 0.000 0.243 285 I C 2.654 178.841 176.117 0.117 0.000 1.093 285 I CA 1.774 63.164 61.300 0.150 0.000 1.380 285 I CB -1.178 36.674 38.000 -0.246 0.000 1.067 285 I HN 0.492 nan 8.210 nan 0.000 0.413 286 K N 0.885 121.269 120.400 -0.026 0.000 2.113 286 K HA -0.221 4.097 4.320 -0.002 0.000 0.208 286 K C 1.294 177.725 176.600 -0.283 0.000 1.047 286 K CA 1.905 58.079 56.287 -0.187 0.000 0.928 286 K CB -0.378 31.939 32.500 -0.304 0.000 0.716 286 K HN 0.428 nan 8.250 nan 0.000 0.446 287 H N -0.933 118.180 119.070 0.071 0.000 2.507 287 H HA 0.148 4.702 4.556 -0.003 0.000 0.294 287 H C -0.252 175.183 175.328 0.178 0.000 1.064 287 H CA -0.699 55.364 56.048 0.024 0.000 1.138 287 H CB -0.073 29.580 29.762 -0.181 0.000 1.515 287 H HN 0.248 nan 8.280 nan 0.000 0.547 288 W N 0.000 121.392 121.300 0.153 0.000 2.388 288 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 288 W CA 0.000 57.467 57.345 0.203 0.000 1.226 288 W CB 0.000 29.648 29.460 0.313 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535