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 1axb_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRID AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPVA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.276 175.328 -0.087 0.000 0.993 26 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 26 H CB 0.000 29.694 29.762 -0.114 0.000 1.292 27 P HA -0.128 nan 4.420 nan 0.000 0.221 27 P C 0.918 178.203 177.300 -0.024 0.000 1.145 27 P CA 0.950 63.996 63.100 -0.089 0.000 0.795 27 P CB 0.504 32.113 31.700 -0.151 0.000 0.775 28 E N -0.229 120.002 120.200 0.050 0.000 2.153 28 E HA -0.083 4.284 4.350 0.027 0.000 0.194 28 E C 1.920 178.482 176.600 -0.063 0.000 0.988 28 E CA 1.244 57.600 56.400 -0.072 0.000 0.811 28 E CB -1.052 28.418 29.700 -0.383 0.000 0.746 28 E HN 0.308 nan 8.360 nan 0.000 0.466 29 T N 1.450 115.980 114.554 -0.041 0.000 2.904 29 T HA -0.079 4.287 4.350 0.027 0.000 0.267 29 T C 1.817 176.387 174.700 -0.217 0.000 1.059 29 T CA 0.363 62.416 62.100 -0.078 0.000 1.137 29 T CB -0.068 68.787 68.868 -0.023 0.000 0.879 29 T HN -0.009 nan 8.240 nan 0.000 0.467 30 L N 1.040 122.170 121.223 -0.156 0.000 2.083 30 L HA -0.005 4.351 4.340 0.027 0.000 0.209 30 L C 2.535 179.254 176.870 -0.251 0.000 1.083 30 L CA 1.108 55.822 54.840 -0.210 0.000 0.752 30 L CB -0.936 41.107 42.059 -0.028 0.000 0.899 30 L HN 0.118 nan 8.230 nan 0.000 0.433 31 V N -0.484 119.345 119.914 -0.143 0.000 2.332 31 V HA -0.311 3.825 4.120 0.027 0.000 0.248 31 V C 2.627 178.630 176.094 -0.152 0.000 1.055 31 V CA 1.845 64.077 62.300 -0.113 0.000 1.038 31 V CB -0.498 31.291 31.823 -0.057 0.000 0.651 31 V HN 0.404 nan 8.190 nan 0.000 0.450 32 K N 0.306 120.608 120.400 -0.163 0.000 2.097 32 K HA -0.098 4.239 4.320 0.027 0.000 0.205 32 K C 1.833 178.285 176.600 -0.247 0.000 1.050 32 K CA 1.605 57.793 56.287 -0.166 0.000 0.938 32 K CB -0.675 31.743 32.500 -0.137 0.000 0.718 32 K HN 0.292 nan 8.250 nan 0.000 0.442 33 V N 1.609 121.288 119.914 -0.391 0.000 2.295 33 V HA -0.210 3.926 4.120 0.027 0.000 0.246 33 V C 2.532 178.330 176.094 -0.492 0.000 1.049 33 V CA 1.893 63.888 62.300 -0.508 0.000 1.024 33 V CB -0.540 30.815 31.823 -0.780 0.000 0.648 33 V HN 0.366 nan 8.190 nan 0.000 0.447 34 K N 0.242 120.322 120.400 -0.533 0.000 2.097 34 K HA -0.237 4.099 4.320 0.027 0.000 0.206 34 K C 1.907 178.430 176.600 -0.128 0.000 1.049 34 K CA 1.999 58.109 56.287 -0.296 0.000 0.933 34 K CB -0.455 31.950 32.500 -0.160 0.000 0.717 34 K HN 0.541 nan 8.250 nan 0.000 0.442 35 D N 0.088 120.410 120.400 -0.129 0.000 2.144 35 D HA -0.077 4.579 4.640 0.027 0.000 0.199 35 D C 1.622 177.885 176.300 -0.063 0.000 0.984 35 D CA 1.372 55.328 54.000 -0.074 0.000 0.834 35 D CB 0.051 40.807 40.800 -0.072 0.000 0.955 35 D HN 0.247 nan 8.370 nan 0.000 0.465 36 A N 0.454 123.219 122.820 -0.091 0.000 1.933 36 A HA -0.168 4.168 4.320 0.027 0.000 0.218 36 A C 2.107 179.679 177.584 -0.021 0.000 1.175 36 A CA 1.428 53.429 52.037 -0.060 0.000 0.628 36 A CB -0.567 18.383 19.000 -0.084 0.000 0.814 36 A HN 0.298 nan 8.150 nan 0.000 0.444 37 E N -0.034 120.157 120.200 -0.015 0.000 2.077 37 E HA -0.200 4.166 4.350 0.027 0.000 0.193 37 E C 1.375 177.999 176.600 0.041 0.000 0.989 37 E CA 1.300 57.727 56.400 0.046 0.000 0.800 37 E CB -0.237 29.522 29.700 0.098 0.000 0.746 37 E HN 0.579 nan 8.360 nan 0.000 0.452 38 D N 0.521 120.934 120.400 0.021 0.000 2.117 38 D HA -0.141 4.515 4.640 0.027 0.000 0.198 38 D C 2.084 178.392 176.300 0.015 0.000 0.982 38 D CA 0.856 54.868 54.000 0.020 0.000 0.828 38 D CB -0.196 40.610 40.800 0.010 0.000 0.967 38 D HN 0.103 nan 8.370 nan 0.000 0.464 39 Q N 0.332 120.135 119.800 0.005 0.000 2.020 39 Q HA -0.018 4.339 4.340 0.027 0.000 0.202 39 Q C 2.601 178.609 176.000 0.012 0.000 0.982 39 Q CA 0.708 56.513 55.803 0.004 0.000 0.838 39 Q CB -0.473 28.261 28.738 -0.006 0.000 0.899 39 Q HN 0.377 nan 8.270 nan 0.000 0.423 40 L N -0.530 120.704 121.223 0.019 0.000 2.395 40 L HA 0.102 4.458 4.340 0.027 0.000 0.218 40 L C 1.006 177.900 176.870 0.039 0.000 1.130 40 L CA 0.445 55.303 54.840 0.030 0.000 0.826 40 L CB -0.532 41.550 42.059 0.039 0.000 0.941 40 L HN 0.349 nan 8.230 nan 0.000 0.451 41 G N 0.964 109.788 108.800 0.040 0.000 2.338 41 G HA2 -0.075 3.901 3.960 0.027 0.000 0.296 41 G HA3 -0.075 3.901 3.960 0.027 0.000 0.296 41 G C 0.033 174.968 174.900 0.058 0.000 1.040 41 G CA 0.349 45.475 45.100 0.044 0.000 1.004 41 G HN 0.667 nan 8.290 nan 0.000 0.509 42 A N -0.768 122.099 122.820 0.078 0.000 2.586 42 A HA 0.858 5.194 4.320 0.027 0.000 0.290 42 A C 0.018 177.693 177.584 0.152 0.000 1.086 42 A CA -0.684 51.415 52.037 0.104 0.000 0.665 42 A CB 0.876 19.940 19.000 0.106 0.000 1.279 42 A HN 0.603 nan 8.150 nan 0.000 0.423 43 R N -0.303 120.317 120.500 0.200 0.000 2.490 43 R HA 0.522 4.878 4.340 0.027 0.000 0.280 43 R C -1.123 175.421 176.300 0.407 0.000 1.077 43 R CA -0.208 56.076 56.100 0.307 0.000 1.065 43 R CB 0.985 31.462 30.300 0.295 0.000 1.003 43 R HN 0.376 nan 8.270 nan 0.000 0.470 44 V N 1.797 121.952 119.914 0.401 0.000 2.482 44 V HA 0.371 4.507 4.120 0.027 0.000 0.295 44 V C 0.245 176.516 176.094 0.294 0.000 1.026 44 V CA -0.866 61.583 62.300 0.248 0.000 0.856 44 V CB 1.913 33.809 31.823 0.122 0.000 1.001 44 V HN 0.964 nan 8.190 nan 0.000 0.424 45 G N 3.098 111.823 108.800 -0.126 0.000 2.348 45 G HA2 0.572 4.549 3.960 0.027 0.000 0.312 45 G HA3 0.572 4.549 3.960 0.027 0.000 0.312 45 G C -1.591 173.365 174.900 0.092 0.000 1.126 45 G CA -0.304 44.757 45.100 -0.065 0.000 0.865 45 G HN 0.641 nan 8.290 nan 0.000 0.474 46 Y N 1.816 122.175 120.300 0.099 0.000 2.470 46 Y HA 0.681 5.245 4.550 0.024 0.000 0.341 46 Y C -1.417 174.534 175.900 0.085 0.000 1.021 46 Y CA -1.348 56.789 58.100 0.061 0.000 1.025 46 Y CB 2.170 40.670 38.460 0.067 0.000 1.266 46 Y HN 0.585 nan 8.280 nan 0.000 0.448 47 I N 4.558 124.711 120.570 -0.694 0.000 2.692 47 I HA 0.413 4.599 4.170 0.027 0.000 0.293 47 I C -1.768 173.935 176.117 -0.689 0.000 1.200 47 I CA -0.219 60.782 61.300 -0.499 0.000 1.036 47 I CB 2.112 40.001 38.000 -0.184 0.000 1.258 47 I HN 0.739 nan 8.210 nan 0.000 0.421 48 E N 6.723 126.663 120.200 -0.432 0.000 2.218 48 E HA 0.558 4.924 4.350 0.027 0.000 0.263 48 E C -2.028 174.491 176.600 -0.134 0.000 0.879 48 E CA -0.727 55.518 56.400 -0.258 0.000 0.762 48 E CB 1.758 31.387 29.700 -0.119 0.000 1.166 48 E HN 0.582 nan 8.360 nan 0.000 0.415 49 L N 3.915 125.078 121.223 -0.100 0.000 2.362 49 L HA 0.412 4.768 4.340 0.027 0.000 0.271 49 L C -1.041 175.794 176.870 -0.059 0.000 1.002 49 L CA -0.524 54.274 54.840 -0.069 0.000 0.818 49 L CB 1.940 43.968 42.059 -0.052 0.000 1.298 49 L HN 0.495 nan 8.230 nan 0.000 0.420 50 D N 2.649 123.012 120.400 -0.062 0.000 2.325 50 D HA 0.113 4.769 4.640 0.027 0.000 0.251 50 D C 0.967 177.248 176.300 -0.033 0.000 1.196 50 D CA -0.131 53.832 54.000 -0.060 0.000 0.866 50 D CB 0.976 41.736 40.800 -0.066 0.000 1.101 50 D HN 0.548 nan 8.370 nan 0.000 0.476 51 L N 5.054 126.268 121.223 -0.016 0.000 2.042 51 L HA -0.133 4.223 4.340 0.027 0.000 0.210 51 L C 1.716 178.577 176.870 -0.015 0.000 1.076 51 L CA 1.736 56.573 54.840 -0.005 0.000 0.749 51 L CB -0.855 41.211 42.059 0.013 0.000 0.893 51 L HN 0.674 nan 8.230 nan 0.000 0.432 52 N N -1.296 117.391 118.700 -0.022 0.000 2.092 52 N HA -0.175 4.581 4.740 0.027 0.000 0.189 52 N C 1.765 177.260 175.510 -0.026 0.000 1.040 52 N CA 1.815 54.850 53.050 -0.025 0.000 0.845 52 N CB 0.045 38.516 38.487 -0.027 0.000 1.017 52 N HN 0.541 nan 8.380 nan 0.000 0.426 53 S N -1.361 114.321 115.700 -0.029 0.000 2.458 53 S HA 0.255 4.741 4.470 0.027 0.000 0.223 53 S C 1.494 176.077 174.600 -0.028 0.000 1.019 53 S CA 0.850 59.033 58.200 -0.028 0.000 0.937 53 S CB 0.310 63.492 63.200 -0.030 0.000 0.788 53 S HN 0.594 nan 8.310 nan 0.000 0.511 54 G N 1.190 109.973 108.800 -0.030 0.000 2.157 54 G HA2 -0.222 3.754 3.960 0.027 0.000 0.239 54 G HA3 -0.222 3.754 3.960 0.027 0.000 0.239 54 G C -0.130 174.751 174.900 -0.033 0.000 0.982 54 G CA -0.041 45.042 45.100 -0.029 0.000 0.650 54 G HN 0.571 nan 8.290 nan 0.000 0.527 55 K N 0.580 120.958 120.400 -0.036 0.000 2.350 55 K HA 0.389 4.725 4.320 0.027 0.000 0.279 55 K C 0.779 177.354 176.600 -0.041 0.000 1.027 55 K CA -0.397 55.868 56.287 -0.037 0.000 0.969 55 K CB 0.865 33.342 32.500 -0.039 0.000 0.954 55 K HN 0.124 nan 8.250 nan 0.000 0.474 56 I N 5.177 125.726 120.570 -0.035 0.000 2.379 56 I HA -0.041 4.146 4.170 0.027 0.000 0.290 56 I C 1.302 177.399 176.117 -0.033 0.000 1.063 56 I CA 0.356 61.634 61.300 -0.035 0.000 1.351 56 I CB 0.409 38.395 38.000 -0.023 0.000 1.410 56 I HN 0.633 nan 8.210 nan 0.000 0.505 57 L N 4.189 125.386 121.223 -0.043 0.000 2.249 57 L HA 0.108 4.465 4.340 0.027 0.000 0.207 57 L C 0.501 177.374 176.870 0.004 0.000 1.090 57 L CA 0.783 55.602 54.840 -0.036 0.000 0.802 57 L CB -0.001 42.017 42.059 -0.068 0.000 0.947 57 L HN 0.568 nan 8.230 nan 0.000 0.453 58 E N -0.637 119.579 120.200 0.027 0.000 2.375 58 E HA 0.416 4.782 4.350 0.027 0.000 0.280 58 E C -1.393 175.278 176.600 0.117 0.000 0.972 58 E CA -0.417 56.050 56.400 0.111 0.000 0.782 58 E CB 1.973 31.806 29.700 0.222 0.000 1.229 58 E HN 0.037 nan 8.360 nan 0.000 0.439 59 S N 1.530 117.346 115.700 0.193 0.000 2.550 59 S HA 0.808 5.294 4.470 0.027 0.000 0.270 59 S C -1.520 173.287 174.600 0.346 0.000 1.145 59 S CA -0.845 57.479 58.200 0.207 0.000 0.852 59 S CB 1.006 64.262 63.200 0.092 0.000 1.119 59 S HN 0.395 nan 8.310 nan 0.000 0.465 60 F N 2.106 122.166 119.950 0.182 0.000 2.653 60 F HA 0.568 5.110 4.527 0.024 0.000 0.327 60 F C 0.246 176.144 175.800 0.165 0.000 1.195 60 F CA -0.409 57.689 58.000 0.163 0.000 0.993 60 F CB 1.518 40.625 39.000 0.179 0.000 1.259 60 F HN 0.911 nan 8.300 nan 0.000 0.478 61 R N 3.963 124.382 120.500 -0.135 0.000 3.333 61 R HA -0.154 4.202 4.340 0.027 0.000 0.256 61 R C -2.170 174.225 176.300 0.159 0.000 1.010 61 R CA 0.631 56.742 56.100 0.020 0.000 0.680 61 R CB -1.269 29.137 30.300 0.176 0.000 1.102 61 R HN 0.483 nan 8.270 nan 0.000 0.440 62 P HA -0.167 nan 4.420 nan 0.000 0.220 62 P C 0.229 177.592 177.300 0.105 0.000 1.148 62 P CA 1.324 64.486 63.100 0.104 0.000 0.803 62 P CB 0.263 31.998 31.700 0.059 0.000 0.782 63 E N -0.518 119.729 120.200 0.079 0.000 2.569 63 E HA 0.154 4.520 4.350 0.027 0.000 0.205 63 E C 0.068 176.699 176.600 0.053 0.000 1.006 63 E CA -0.186 56.249 56.400 0.059 0.000 0.985 63 E CB 0.371 30.085 29.700 0.024 0.000 1.060 63 E HN 0.425 nan 8.360 nan 0.000 0.460 64 E N 0.980 121.238 120.200 0.096 0.000 2.250 64 E HA 0.361 4.727 4.350 0.027 0.000 0.269 64 E C -0.183 176.419 176.600 0.003 0.000 1.018 64 E CA -0.629 55.774 56.400 0.006 0.000 0.873 64 E CB 1.551 31.232 29.700 -0.031 0.000 1.134 64 E HN -0.023 nan 8.360 nan 0.000 0.403 65 R N 1.311 121.712 120.500 -0.165 0.000 2.404 65 R HA 0.458 4.814 4.340 0.027 0.000 0.291 65 R C -0.879 175.181 176.300 -0.400 0.000 1.025 65 R CA -0.197 55.816 56.100 -0.146 0.000 0.991 65 R CB 0.645 30.875 30.300 -0.116 0.000 1.053 65 R HN 0.320 nan 8.270 nan 0.000 0.479 66 F N 2.300 122.159 119.950 -0.153 0.000 2.588 66 F HA 0.362 4.905 4.527 0.027 0.000 0.310 66 F C -2.023 173.595 175.800 -0.303 0.000 1.082 66 F CA -2.548 55.324 58.000 -0.213 0.000 0.929 66 F CB 2.157 40.977 39.000 -0.300 0.000 1.254 66 F HN 0.342 nan 8.300 nan 0.000 0.455 67 P HA 0.162 nan 4.420 nan 0.000 0.271 67 P C 0.195 177.427 177.300 -0.112 0.000 1.220 67 P CA -0.042 63.024 63.100 -0.055 0.000 0.768 67 P CB 0.967 32.671 31.700 0.006 0.000 0.848 68 M N 2.054 121.608 119.600 -0.076 0.000 2.175 68 M HA -0.110 4.386 4.480 0.027 0.000 0.264 68 M C 1.265 177.695 176.300 0.217 0.000 1.063 68 M CA 1.498 56.827 55.300 0.047 0.000 1.119 68 M CB -0.579 32.101 32.600 0.132 0.000 1.377 68 M HN 0.395 nan 8.290 nan 0.000 0.415 69 M N -1.527 118.176 119.600 0.171 0.000 7.319 69 M HA -0.341 4.155 4.480 0.027 0.000 0.134 69 M C 1.110 177.607 176.300 0.328 0.000 0.480 69 M CA 1.124 56.545 55.300 0.202 0.000 1.311 69 M CB -1.344 31.360 32.600 0.173 0.000 0.421 69 M HN 0.056 nan 8.290 nan 0.000 0.325 70 S N -0.069 115.769 115.700 0.231 0.000 2.507 70 S HA -0.089 4.397 4.470 0.027 0.000 0.235 70 S C 1.555 176.190 174.600 0.059 0.000 0.988 70 S CA 1.588 59.879 58.200 0.152 0.000 0.944 70 S CB -0.716 62.520 63.200 0.059 0.000 0.762 70 S HN 0.783 nan 8.310 nan 0.000 0.526 71 T N 0.552 115.204 114.554 0.162 0.000 2.929 71 T HA -0.143 4.224 4.350 0.027 0.000 0.271 71 T C 1.557 176.323 174.700 0.110 0.000 1.085 71 T CA 1.035 63.214 62.100 0.132 0.000 1.125 71 T CB -0.837 68.174 68.868 0.239 0.000 0.874 71 T HN 0.595 nan 8.240 nan 0.000 0.494 72 F N 1.987 121.982 119.950 0.076 0.000 2.365 72 F HA 0.244 4.787 4.527 0.027 0.000 0.300 72 F C 1.931 177.743 175.800 0.020 0.000 1.090 72 F CA 0.294 58.322 58.000 0.047 0.000 1.408 72 F CB -0.514 38.495 39.000 0.016 0.000 1.060 72 F HN 0.016 nan 8.300 nan 0.000 0.534 73 K N 0.856 120.630 120.400 -1.043 0.000 2.211 73 K HA -0.101 4.235 4.320 0.027 0.000 0.204 73 K C 2.020 178.403 176.600 -0.363 0.000 1.047 73 K CA 1.374 57.127 56.287 -0.891 0.000 0.935 73 K CB -0.373 31.718 32.500 -0.680 0.000 0.728 73 K HN 0.308 nan 8.250 nan 0.000 0.452 74 V N 1.545 121.351 119.914 -0.181 0.000 2.453 74 V HA -0.193 3.943 4.120 0.027 0.000 0.247 74 V C 2.063 178.163 176.094 0.010 0.000 1.048 74 V CA 1.430 63.708 62.300 -0.037 0.000 1.049 74 V CB -0.351 31.487 31.823 0.026 0.000 0.672 74 V HN 0.272 nan 8.190 nan 0.000 0.457 75 L N -0.696 120.546 121.223 0.032 0.000 2.093 75 L HA -0.148 4.209 4.340 0.027 0.000 0.208 75 L C 2.470 179.350 176.870 0.018 0.000 1.085 75 L CA 1.076 55.979 54.840 0.106 0.000 0.755 75 L CB -0.702 41.469 42.059 0.187 0.000 0.904 75 L HN 0.346 nan 8.230 nan 0.000 0.435 76 L N 0.082 121.284 121.223 -0.035 0.000 1.970 76 L HA -0.227 4.129 4.340 0.027 0.000 0.212 76 L C 2.478 179.267 176.870 -0.134 0.000 1.071 76 L CA 1.929 56.718 54.840 -0.085 0.000 0.751 76 L CB -0.799 41.188 42.059 -0.120 0.000 0.889 76 L HN 0.229 nan 8.230 nan 0.000 0.432 77 c N 0.417 118.949 118.600 -0.113 0.000 2.432 77 c HA 0.019 4.606 4.570 0.027 0.000 0.282 77 c C 2.720 176.832 174.090 0.036 0.000 1.388 77 c CA 0.424 56.727 56.329 -0.045 0.000 1.777 77 c CB -2.021 40.460 42.510 -0.049 0.000 1.882 77 c HN 0.798 nan 8.230 nan 0.000 0.520 78 G N 0.443 109.249 108.800 0.010 0.000 2.402 78 G HA2 0.001 3.977 3.960 0.027 0.000 0.216 78 G HA3 0.001 3.977 3.960 0.027 0.000 0.216 78 G C 1.861 176.686 174.900 -0.125 0.000 1.162 78 G CA 0.909 46.040 45.100 0.053 0.000 0.777 78 G HN 0.578 nan 8.290 nan 0.000 0.539 79 A N 0.122 122.645 122.820 -0.495 0.000 1.930 79 A HA 0.142 4.479 4.320 0.027 0.000 0.217 79 A C 2.576 179.936 177.584 -0.373 0.000 1.175 79 A CA 1.626 53.082 52.037 -0.969 0.000 0.627 79 A CB -0.519 17.802 19.000 -1.132 0.000 0.815 79 A HN 0.229 nan 8.150 nan 0.000 0.443 80 V N 0.107 119.902 119.914 -0.197 0.000 2.343 80 V HA -0.249 3.887 4.120 0.027 0.000 0.247 80 V C 2.528 178.619 176.094 -0.006 0.000 1.051 80 V CA 1.954 64.208 62.300 -0.077 0.000 1.036 80 V CB -0.727 31.071 31.823 -0.042 0.000 0.654 80 V HN 0.572 nan 8.190 nan 0.000 0.451 81 L N -0.198 121.048 121.223 0.038 0.000 2.141 81 L HA -0.143 4.213 4.340 0.027 0.000 0.209 81 L C 2.684 179.587 176.870 0.056 0.000 1.094 81 L CA 1.570 56.454 54.840 0.073 0.000 0.763 81 L CB -0.571 41.548 42.059 0.100 0.000 0.908 81 L HN 0.377 nan 8.230 nan 0.000 0.437 82 S N 0.102 115.833 115.700 0.051 0.000 2.356 82 S HA -0.187 4.299 4.470 0.027 0.000 0.223 82 S C 2.148 176.792 174.600 0.074 0.000 1.032 82 S CA 1.290 59.554 58.200 0.106 0.000 1.005 82 S CB -0.051 63.280 63.200 0.218 0.000 0.867 82 S HN 0.345 nan 8.310 nan 0.000 0.449 83 R N 0.151 120.672 120.500 0.035 0.000 2.115 83 R HA 0.099 4.455 4.340 0.027 0.000 0.230 83 R C 2.236 178.558 176.300 0.036 0.000 1.111 83 R CA 1.514 57.634 56.100 0.033 0.000 0.976 83 R CB -0.362 29.944 30.300 0.010 0.000 0.870 83 R HN 0.482 nan 8.270 nan 0.000 0.445 84 I N 0.725 121.318 120.570 0.037 0.000 2.315 84 I HA -0.240 3.946 4.170 0.027 0.000 0.248 84 I C 1.407 177.545 176.117 0.036 0.000 1.117 84 I CA 1.119 62.442 61.300 0.039 0.000 1.404 84 I CB -0.242 37.786 38.000 0.047 0.000 1.071 84 I HN 0.081 nan 8.210 nan 0.000 0.419 85 D N 1.246 121.671 120.400 0.041 0.000 2.144 85 D HA -0.102 4.555 4.640 0.027 0.000 0.200 85 D C 2.035 178.358 176.300 0.037 0.000 0.978 85 D CA 1.371 55.393 54.000 0.038 0.000 0.833 85 D CB -0.039 40.789 40.800 0.046 0.000 0.961 85 D HN 0.324 nan 8.370 nan 0.000 0.470 86 A N -0.344 122.502 122.820 0.044 0.000 2.238 86 A HA 0.401 4.738 4.320 0.027 0.000 0.208 86 A C 1.752 179.357 177.584 0.034 0.000 1.177 86 A CA 0.980 53.042 52.037 0.041 0.000 0.804 86 A CB -0.316 18.714 19.000 0.050 0.000 0.823 86 A HN 0.232 nan 8.150 nan 0.000 0.482 87 G N -0.837 107.982 108.800 0.031 0.000 2.155 87 G HA2 -0.348 3.629 3.960 0.027 0.000 0.257 87 G HA3 -0.348 3.629 3.960 0.027 0.000 0.257 87 G C 0.644 175.561 174.900 0.028 0.000 0.983 87 G CA 0.731 45.848 45.100 0.028 0.000 0.676 87 G HN 0.624 nan 8.290 nan 0.000 0.528 88 Q N -0.725 119.093 119.800 0.030 0.000 2.425 88 Q HA 0.348 4.704 4.340 0.027 0.000 0.204 88 Q C 0.778 176.794 176.000 0.028 0.000 0.933 88 Q CA 1.081 56.902 55.803 0.029 0.000 0.939 88 Q CB 0.525 29.282 28.738 0.032 0.000 1.044 88 Q HN 0.572 nan 8.270 nan 0.000 0.513 89 E N -0.010 120.207 120.200 0.028 0.000 2.412 89 E HA 0.277 4.644 4.350 0.027 0.000 0.279 89 E C -1.789 174.830 176.600 0.032 0.000 0.984 89 E CA -0.506 55.910 56.400 0.028 0.000 0.788 89 E CB 1.431 31.146 29.700 0.025 0.000 1.277 89 E HN -0.132 nan 8.360 nan 0.000 0.455 90 Q N 1.683 121.503 119.800 0.033 0.000 2.397 90 Q HA 0.477 4.833 4.340 0.027 0.000 0.275 90 Q C 0.253 176.280 176.000 0.044 0.000 1.090 90 Q CA -0.472 55.353 55.803 0.036 0.000 0.809 90 Q CB 1.987 30.744 28.738 0.031 0.000 1.362 90 Q HN 0.611 nan 8.270 nan 0.000 0.431 91 L N 0.303 121.559 121.223 0.055 0.000 2.141 91 L HA -0.024 4.332 4.340 0.027 0.000 0.209 91 L C 1.662 178.567 176.870 0.058 0.000 1.094 91 L CA 1.507 56.393 54.840 0.077 0.000 0.763 91 L CB -0.105 42.011 42.059 0.094 0.000 0.908 91 L HN 0.945 nan 8.230 nan 0.000 0.437 92 G N -0.765 108.061 108.800 0.044 0.000 2.813 92 G HA2 -0.094 3.882 3.960 0.027 0.000 0.209 92 G HA3 -0.094 3.882 3.960 0.027 0.000 0.209 92 G C 0.846 175.761 174.900 0.025 0.000 1.150 92 G CA -0.429 44.692 45.100 0.035 0.000 0.785 92 G HN 0.153 nan 8.290 nan 0.000 0.535 93 R N 0.801 121.316 120.500 0.024 0.000 2.522 93 R HA 0.188 4.545 4.340 0.027 0.000 0.284 93 R C 0.263 176.563 176.300 0.000 0.000 1.032 93 R CA -0.385 55.726 56.100 0.018 0.000 1.049 93 R CB 0.283 30.597 30.300 0.023 0.000 0.956 93 R HN 0.158 nan 8.270 nan 0.000 0.422 94 R N 4.761 125.253 120.500 -0.013 0.000 2.349 94 R HA 0.303 4.660 4.340 0.027 0.000 0.299 94 R C -0.708 175.533 176.300 -0.099 0.000 1.027 94 R CA -0.366 55.687 56.100 -0.078 0.000 0.958 94 R CB 0.727 30.957 30.300 -0.117 0.000 1.047 94 R HN 0.573 nan 8.270 nan 0.000 0.468 95 I N 4.030 124.529 120.570 -0.119 0.000 2.389 95 I HA 0.255 4.441 4.170 0.027 0.000 0.288 95 I C -0.618 175.478 176.117 -0.035 0.000 0.999 95 I CA -0.841 60.444 61.300 -0.026 0.000 1.129 95 I CB 1.774 39.797 38.000 0.039 0.000 1.288 95 I HN 0.698 nan 8.210 nan 0.000 0.444 96 H N 5.323 124.478 119.070 0.142 0.000 2.479 96 H HA 0.599 5.171 4.556 0.027 0.000 0.335 96 H C -1.028 174.399 175.328 0.164 0.000 1.142 96 H CA -0.160 55.931 56.048 0.072 0.000 1.234 96 H CB 1.460 31.215 29.762 -0.012 0.000 1.503 96 H HN 0.470 nan 8.280 nan 0.000 0.510 97 Y N -1.363 119.018 120.300 0.136 0.000 2.728 97 Y HA 0.703 5.269 4.550 0.027 0.000 0.330 97 Y C -0.735 175.203 175.900 0.063 0.000 1.234 97 Y CA -1.385 56.760 58.100 0.074 0.000 1.070 97 Y CB 0.672 39.158 38.460 0.043 0.000 1.300 97 Y HN 0.633 nan 8.280 nan 0.000 0.467 98 S N -0.742 115.048 115.700 0.149 0.000 2.745 98 S HA 0.260 4.746 4.470 0.027 0.000 0.306 98 S C 0.247 174.923 174.600 0.128 0.000 1.137 98 S CA -0.467 57.764 58.200 0.052 0.000 0.900 98 S CB 1.578 64.798 63.200 0.034 0.000 1.176 98 S HN 0.917 nan 8.310 nan 0.000 0.520 99 Q N 0.294 120.136 119.800 0.070 0.000 2.515 99 Q HA 0.031 4.387 4.340 0.027 0.000 0.212 99 Q C 0.775 176.817 176.000 0.070 0.000 0.970 99 Q CA 0.867 56.719 55.803 0.082 0.000 0.941 99 Q CB -0.519 28.248 28.738 0.048 0.000 0.998 99 Q HN 0.608 nan 8.270 nan 0.000 0.518 100 N N 1.003 119.740 118.700 0.061 0.000 2.396 100 N HA -0.081 4.675 4.740 0.027 0.000 0.180 100 N C 0.507 176.041 175.510 0.041 0.000 1.028 100 N CA 1.025 54.098 53.050 0.038 0.000 0.893 100 N CB 0.168 38.669 38.487 0.024 0.000 0.967 100 N HN 0.413 nan 8.380 nan 0.000 0.440 101 D N 0.598 121.045 120.400 0.079 0.000 2.333 101 D HA 0.063 4.719 4.640 0.027 0.000 0.208 101 D C 0.573 176.900 176.300 0.045 0.000 0.984 101 D CA 0.081 54.117 54.000 0.061 0.000 0.873 101 D CB 0.675 41.536 40.800 0.101 0.000 0.935 101 D HN 0.197 nan 8.370 nan 0.000 0.521 102 L N 2.184 123.451 121.223 0.073 0.000 2.418 102 L HA 0.096 4.452 4.340 0.027 0.000 0.274 102 L C 0.591 177.483 176.870 0.037 0.000 1.135 102 L CA -0.325 54.546 54.840 0.053 0.000 0.870 102 L CB 0.789 42.895 42.059 0.077 0.000 1.154 102 L HN -0.172 nan 8.230 nan 0.000 0.462 103 V N 0.179 120.113 119.914 0.032 0.000 3.204 103 V HA 0.478 4.614 4.120 0.027 0.000 0.316 103 V C -0.049 176.080 176.094 0.059 0.000 1.160 103 V CA -1.227 61.102 62.300 0.047 0.000 1.044 103 V CB 1.436 33.296 31.823 0.061 0.000 1.136 103 V HN 0.673 nan 8.190 nan 0.000 0.455 104 E N 0.647 120.895 120.200 0.080 0.000 2.465 104 E HA 0.186 4.553 4.350 0.027 0.000 0.260 104 E C -0.865 175.844 176.600 0.182 0.000 0.980 104 E CA 0.682 57.149 56.400 0.111 0.000 0.927 104 E CB -0.214 29.550 29.700 0.106 0.000 0.934 104 E HN 0.888 nan 8.360 nan 0.000 0.459 105 Y N 1.803 122.118 120.300 0.025 0.000 2.908 105 Y HA -0.301 4.266 4.550 0.027 0.000 0.107 105 Y C -1.177 174.731 175.900 0.014 0.000 1.948 105 Y CA 0.582 58.694 58.100 0.021 0.000 1.029 105 Y CB -1.289 37.184 38.460 0.022 0.000 1.668 105 Y HN 0.427 nan 8.280 nan 0.000 0.326 106 S N 6.090 121.592 115.700 -0.331 0.000 2.440 106 S HA 0.268 4.755 4.470 0.027 0.000 0.142 106 S C -1.697 172.743 174.600 -0.267 0.000 1.578 106 S CA -0.284 57.742 58.200 -0.289 0.000 1.260 106 S CB 1.384 64.514 63.200 -0.117 0.000 1.407 106 S HN 0.388 nan 8.310 nan 0.000 0.392 107 P HA -0.096 nan 4.420 nan 0.000 0.215 107 P C 1.403 178.645 177.300 -0.097 0.000 1.153 107 P CA 0.812 63.775 63.100 -0.229 0.000 0.853 107 P CB 0.172 31.704 31.700 -0.279 0.000 0.788 108 V N -0.512 119.338 119.914 -0.107 0.000 2.379 108 V HA -0.162 3.974 4.120 0.027 0.000 0.243 108 V C 2.506 178.635 176.094 0.058 0.000 1.035 108 V CA 2.407 64.692 62.300 -0.025 0.000 1.035 108 V CB -2.132 29.615 31.823 -0.125 0.000 0.673 108 V HN 0.231 nan 8.190 nan 0.000 0.457 109 T N -1.320 113.225 114.554 -0.015 0.000 2.833 109 T HA -0.207 4.159 4.350 0.027 0.000 0.269 109 T C 1.628 176.461 174.700 0.222 0.000 1.054 109 T CA 1.609 63.761 62.100 0.087 0.000 1.135 109 T CB -0.407 68.386 68.868 -0.125 0.000 0.869 109 T HN 0.552 nan 8.240 nan 0.000 0.466 110 E N 1.306 121.573 120.200 0.112 0.000 2.110 110 E HA -0.103 4.263 4.350 0.027 0.000 0.193 110 E C 2.283 178.946 176.600 0.104 0.000 0.988 110 E CA 1.035 57.497 56.400 0.103 0.000 0.804 110 E CB -0.090 29.633 29.700 0.039 0.000 0.745 110 E HN 0.573 nan 8.360 nan 0.000 0.458 111 K N -0.245 120.227 120.400 0.120 0.000 2.296 111 K HA -0.006 4.330 4.320 0.027 0.000 0.200 111 K C 1.207 177.809 176.600 0.003 0.000 1.048 111 K CA 0.626 56.950 56.287 0.063 0.000 0.966 111 K CB 0.179 32.714 32.500 0.059 0.000 0.754 111 K HN 0.256 nan 8.250 nan 0.000 0.466 112 H N -0.010 119.097 119.070 0.062 0.000 2.507 112 H HA 0.062 4.635 4.556 0.027 0.000 0.294 112 H C 1.274 176.604 175.328 0.003 0.000 1.064 112 H CA -0.199 55.883 56.048 0.056 0.000 1.138 112 H CB 0.588 30.404 29.762 0.091 0.000 1.515 112 H HN 0.029 nan 8.280 nan 0.000 0.547 113 L N 0.802 122.052 121.223 0.045 0.000 2.042 113 L HA -0.151 4.205 4.340 0.027 0.000 0.210 113 L C 2.029 178.774 176.870 -0.208 0.000 1.076 113 L CA 1.767 56.499 54.840 -0.180 0.000 0.749 113 L CB -0.443 41.578 42.059 -0.063 0.000 0.893 113 L HN 0.112 nan 8.230 nan 0.000 0.432 114 T N -1.056 113.444 114.554 -0.091 0.000 2.770 114 T HA -0.094 4.273 4.350 0.027 0.000 0.263 114 T C 1.364 176.061 174.700 -0.006 0.000 1.039 114 T CA 1.394 63.459 62.100 -0.059 0.000 1.142 114 T CB -0.238 68.602 68.868 -0.047 0.000 0.868 114 T HN 0.327 nan 8.240 nan 0.000 0.435 115 D N 0.440 120.845 120.400 0.008 0.000 2.234 115 D HA 0.279 4.935 4.640 0.027 0.000 0.205 115 D C 1.369 177.703 176.300 0.057 0.000 0.962 115 D CA 0.959 54.996 54.000 0.061 0.000 0.855 115 D CB -0.417 40.416 40.800 0.053 0.000 0.951 115 D HN 0.526 nan 8.370 nan 0.000 0.500 116 G N 0.005 108.805 108.800 -0.001 0.000 2.760 116 G HA2 -0.175 3.801 3.960 0.027 0.000 0.246 116 G HA3 -0.175 3.801 3.960 0.027 0.000 0.246 116 G C -0.580 174.355 174.900 0.058 0.000 1.359 116 G CA -0.277 44.764 45.100 -0.098 0.000 0.861 116 G HN 0.111 nan 8.290 nan 0.000 0.541 117 M N 0.389 120.017 119.600 0.046 0.000 2.470 117 M HA 0.487 4.983 4.480 0.027 0.000 0.285 117 M C 0.550 176.825 176.300 -0.042 0.000 1.213 117 M CA -0.341 54.961 55.300 0.003 0.000 0.901 117 M CB 2.709 35.289 32.600 -0.032 0.000 1.718 117 M HN 1.131 nan 8.290 nan 0.000 0.469 118 T N -1.211 113.319 114.554 -0.041 0.000 2.828 118 T HA 0.310 4.677 4.350 0.027 0.000 0.290 118 T C 1.096 175.774 174.700 -0.037 0.000 1.019 118 T CA -0.887 61.197 62.100 -0.028 0.000 1.031 118 T CB 0.916 69.784 68.868 -0.000 0.000 1.001 118 T HN 0.413 nan 8.240 nan 0.000 0.531 119 V N 1.367 121.270 119.914 -0.018 0.000 2.324 119 V HA -0.186 3.950 4.120 0.027 0.000 0.250 119 V C 2.992 179.068 176.094 -0.030 0.000 1.060 119 V CA 2.331 64.616 62.300 -0.026 0.000 1.042 119 V CB -1.047 30.781 31.823 0.008 0.000 0.650 119 V HN 0.956 nan 8.190 nan 0.000 0.450 120 R N 0.165 120.691 120.500 0.043 0.000 2.073 120 R HA -0.213 4.143 4.340 0.027 0.000 0.234 120 R C 2.271 178.570 176.300 -0.001 0.000 1.134 120 R CA 2.144 58.326 56.100 0.137 0.000 0.952 120 R CB -0.247 30.163 30.300 0.185 0.000 0.850 120 R HN 0.631 nan 8.270 nan 0.000 0.433 121 E N 0.359 120.531 120.200 -0.047 0.000 2.150 121 E HA -0.174 4.193 4.350 0.027 0.000 0.193 121 E C 2.113 178.577 176.600 -0.227 0.000 0.985 121 E CA 1.170 57.496 56.400 -0.123 0.000 0.814 121 E CB -0.039 29.582 29.700 -0.131 0.000 0.752 121 E HN 0.378 nan 8.360 nan 0.000 0.466 122 L N 0.159 121.249 121.223 -0.222 0.000 2.027 122 L HA -0.203 4.154 4.340 0.027 0.000 0.206 122 L C 2.611 179.258 176.870 -0.372 0.000 1.074 122 L CA 0.754 55.438 54.840 -0.260 0.000 0.745 122 L CB -0.368 41.570 42.059 -0.201 0.000 0.898 122 L HN 0.292 nan 8.230 nan 0.000 0.433 123 c N -1.169 117.126 118.600 -0.509 0.000 2.429 123 c HA -0.183 4.403 4.570 0.027 0.000 0.277 123 c C 3.387 176.832 174.090 -1.075 0.000 1.262 123 c CA 1.433 57.247 56.329 -0.859 0.000 1.733 123 c CB -0.552 41.166 42.510 -1.321 0.000 2.010 123 c HN 0.587 nan 8.230 nan 0.000 0.483 124 S N 0.387 115.465 115.700 -1.037 0.000 2.368 124 S HA -0.138 4.349 4.470 0.027 0.000 0.225 124 S C 2.015 176.378 174.600 -0.396 0.000 1.030 124 S CA 1.721 59.476 58.200 -0.741 0.000 0.999 124 S CB -0.300 62.734 63.200 -0.276 0.000 0.844 124 S HN 0.623 nan 8.310 nan 0.000 0.459 125 A N 1.223 123.844 122.820 -0.332 0.000 1.902 125 A HA 0.228 4.565 4.320 0.027 0.000 0.217 125 A C 2.464 179.918 177.584 -0.217 0.000 1.181 125 A CA 1.825 53.720 52.037 -0.237 0.000 0.623 125 A CB -1.346 17.513 19.000 -0.236 0.000 0.818 125 A HN 0.763 nan 8.150 nan 0.000 0.443 126 A N -0.342 122.314 122.820 -0.274 0.000 1.898 126 A HA -0.005 4.332 4.320 0.027 0.000 0.216 126 A C 2.124 179.580 177.584 -0.213 0.000 1.181 126 A CA 1.539 53.434 52.037 -0.237 0.000 0.620 126 A CB -0.458 18.369 19.000 -0.288 0.000 0.819 126 A HN 0.497 nan 8.150 nan 0.000 0.442 127 I N -0.529 119.887 120.570 -0.258 0.000 2.385 127 I HA -0.135 4.051 4.170 0.027 0.000 0.244 127 I C 2.860 178.927 176.117 -0.083 0.000 1.089 127 I CA 1.632 62.834 61.300 -0.163 0.000 1.410 127 I CB -0.542 37.375 38.000 -0.139 0.000 1.117 127 I HN 0.497 nan 8.210 nan 0.000 0.429 128 T N -1.056 113.445 114.554 -0.087 0.000 2.904 128 T HA -0.068 4.298 4.350 0.027 0.000 0.267 128 T C 1.599 176.292 174.700 -0.012 0.000 1.059 128 T CA 0.959 63.043 62.100 -0.027 0.000 1.137 128 T CB 0.051 68.913 68.868 -0.010 0.000 0.879 128 T HN 0.063 nan 8.240 nan 0.000 0.467 129 M N 0.246 119.831 119.600 -0.025 0.000 2.308 129 M HA 0.418 4.914 4.480 0.027 0.000 0.269 129 M C 1.150 177.523 176.300 0.123 0.000 1.040 129 M CA 0.119 55.436 55.300 0.028 0.000 1.024 129 M CB -0.116 32.466 32.600 -0.031 0.000 1.465 129 M HN 0.426 nan 8.290 nan 0.000 0.517 130 S N 2.464 118.204 115.700 0.066 0.000 3.698 130 S HA -0.135 4.351 4.470 0.027 0.000 0.338 130 S C 0.084 174.810 174.600 0.209 0.000 1.089 130 S CA 0.346 58.622 58.200 0.126 0.000 0.991 130 S CB -1.305 61.995 63.200 0.166 0.000 0.909 130 S HN 0.636 nan 8.310 nan 0.000 0.485 131 D N 0.916 121.321 120.400 0.009 0.000 2.412 131 D HA 0.073 4.729 4.640 0.027 0.000 0.257 131 D C 1.333 177.623 176.300 -0.017 0.000 1.217 131 D CA -0.056 53.887 54.000 -0.095 0.000 0.897 131 D CB 0.333 41.032 40.800 -0.168 0.000 1.132 131 D HN 0.403 nan 8.370 nan 0.000 0.493 132 N N 2.252 120.989 118.700 0.061 0.000 2.142 132 N HA -0.121 4.635 4.740 0.027 0.000 0.186 132 N C 1.575 177.111 175.510 0.044 0.000 1.023 132 N CA 1.078 54.189 53.050 0.102 0.000 0.852 132 N CB -0.207 38.380 38.487 0.167 0.000 0.998 132 N HN 0.431 nan 8.380 nan 0.000 0.424 133 T N 1.039 115.579 114.554 -0.023 0.000 2.788 133 T HA -0.041 4.326 4.350 0.027 0.000 0.268 133 T C 1.934 176.557 174.700 -0.129 0.000 1.044 133 T CA 1.225 63.281 62.100 -0.073 0.000 1.139 133 T CB -0.283 68.505 68.868 -0.133 0.000 0.867 133 T HN 0.329 nan 8.240 nan 0.000 0.454 134 A N 1.416 124.141 122.820 -0.157 0.000 1.933 134 A HA 0.127 4.463 4.320 0.027 0.000 0.218 134 A C 2.631 180.145 177.584 -0.116 0.000 1.175 134 A CA 1.826 53.752 52.037 -0.185 0.000 0.628 134 A CB -1.050 17.827 19.000 -0.205 0.000 0.814 134 A HN 0.509 nan 8.150 nan 0.000 0.444 135 A N 0.328 123.114 122.820 -0.057 0.000 1.877 135 A HA -0.207 4.129 4.320 0.027 0.000 0.216 135 A C 1.948 179.592 177.584 0.101 0.000 1.186 135 A CA 1.893 53.936 52.037 0.010 0.000 0.620 135 A CB -0.665 18.399 19.000 0.106 0.000 0.822 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 N N 0.250 119.039 118.700 0.148 0.000 2.120 136 N HA -0.105 4.652 4.740 0.027 0.000 0.188 136 N C 1.661 177.305 175.510 0.224 0.000 1.024 136 N CA 1.435 54.653 53.050 0.280 0.000 0.852 136 N CB -0.560 38.083 38.487 0.259 0.000 1.003 136 N HN 0.517 nan 8.380 nan 0.000 0.424 137 L N 0.391 121.648 121.223 0.056 0.000 2.017 137 L HA -0.132 4.224 4.340 0.027 0.000 0.208 137 L C 2.186 179.079 176.870 0.038 0.000 1.073 137 L CA 0.926 55.774 54.840 0.014 0.000 0.745 137 L CB -0.512 41.473 42.059 -0.122 0.000 0.894 137 L HN 0.143 nan 8.230 nan 0.000 0.432 138 L N -0.672 120.550 121.223 -0.003 0.000 2.093 138 L HA -0.222 4.134 4.340 0.027 0.000 0.208 138 L C 2.541 179.416 176.870 0.007 0.000 1.085 138 L CA 0.963 55.790 54.840 -0.021 0.000 0.755 138 L CB -0.351 41.661 42.059 -0.078 0.000 0.904 138 L HN 0.265 nan 8.230 nan 0.000 0.435 139 L N -0.684 120.560 121.223 0.035 0.000 2.042 139 L HA -0.233 4.124 4.340 0.027 0.000 0.210 139 L C 2.608 179.514 176.870 0.060 0.000 1.076 139 L CA 1.595 56.403 54.840 -0.054 0.000 0.749 139 L CB -0.592 41.289 42.059 -0.296 0.000 0.893 139 L HN 0.305 nan 8.230 nan 0.000 0.432 140 T N -1.557 113.158 114.554 0.269 0.000 2.746 140 T HA -0.199 4.167 4.350 0.027 0.000 0.267 140 T C 1.860 176.645 174.700 0.141 0.000 1.039 140 T CA 1.883 64.159 62.100 0.293 0.000 1.142 140 T CB -0.448 68.564 68.868 0.240 0.000 0.866 140 T HN 0.572 nan 8.240 nan 0.000 0.444 141 T N 1.578 116.182 114.554 0.083 0.000 2.881 141 T HA -0.045 4.321 4.350 0.027 0.000 0.270 141 T C 1.904 176.622 174.700 0.029 0.000 1.068 141 T CA 1.151 63.280 62.100 0.048 0.000 1.131 141 T CB -0.780 68.103 68.868 0.025 0.000 0.871 141 T HN 0.687 nan 8.240 nan 0.000 0.479 142 I N -2.864 117.712 120.570 0.011 0.000 3.883 142 I HA 0.630 4.817 4.170 0.027 0.000 0.326 142 I C 1.546 177.668 176.117 0.007 0.000 1.283 142 I CA 0.100 61.393 61.300 -0.012 0.000 1.161 142 I CB -0.111 37.849 38.000 -0.066 0.000 1.012 142 I HN 0.370 nan 8.210 nan 0.000 0.421 143 G N 0.760 109.582 108.800 0.037 0.000 2.154 143 G HA2 0.119 4.095 3.960 0.027 0.000 0.186 143 G HA3 0.119 4.095 3.960 0.027 0.000 0.186 143 G C 0.665 175.595 174.900 0.050 0.000 1.000 143 G CA -0.291 44.842 45.100 0.055 0.000 0.664 143 G HN 1.427 nan 8.290 nan 0.000 0.513 144 G N -0.655 108.138 108.800 -0.011 0.000 2.782 144 G HA2 0.105 4.082 3.960 0.027 0.000 0.228 144 G HA3 0.105 4.082 3.960 0.027 0.000 0.228 144 G C -0.857 173.866 174.900 -0.294 0.000 1.372 144 G CA 0.250 45.224 45.100 -0.211 0.000 0.862 144 G HN 0.573 nan 8.290 nan 0.000 0.547 145 P HA -0.088 nan 4.420 nan 0.000 0.216 145 P C 1.867 179.078 177.300 -0.147 0.000 1.153 145 P CA 2.163 65.058 63.100 -0.341 0.000 0.858 145 P CB -0.071 31.394 31.700 -0.392 0.000 0.789 146 K N -0.699 119.652 120.400 -0.082 0.000 2.097 146 K HA -0.147 4.189 4.320 0.027 0.000 0.206 146 K C 1.982 178.578 176.600 -0.007 0.000 1.049 146 K CA 1.036 57.306 56.287 -0.029 0.000 0.933 146 K CB -0.277 32.222 32.500 -0.001 0.000 0.717 146 K HN 0.133 nan 8.250 nan 0.000 0.442 147 E N 0.740 120.936 120.200 -0.007 0.000 2.112 147 E HA -0.108 4.258 4.350 0.027 0.000 0.190 147 E C 1.959 178.598 176.600 0.064 0.000 0.979 147 E CA 0.551 56.968 56.400 0.028 0.000 0.814 147 E CB -0.132 29.580 29.700 0.019 0.000 0.762 147 E HN 0.120 nan 8.360 nan 0.000 0.460 148 L N 1.161 122.393 121.223 0.016 0.000 2.046 148 L HA -0.115 4.242 4.340 0.027 0.000 0.208 148 L C 2.068 179.035 176.870 0.161 0.000 1.077 148 L CA 1.823 56.702 54.840 0.065 0.000 0.747 148 L CB -0.926 41.131 42.059 -0.003 0.000 0.896 148 L HN 0.026 nan 8.230 nan 0.000 0.432 149 T N -0.186 114.416 114.554 0.081 0.000 2.746 149 T HA -0.136 4.231 4.350 0.027 0.000 0.267 149 T C 1.892 176.668 174.700 0.126 0.000 1.039 149 T CA 1.300 63.454 62.100 0.090 0.000 1.142 149 T CB -0.495 68.390 68.868 0.028 0.000 0.866 149 T HN 0.509 nan 8.240 nan 0.000 0.444 150 A N 0.984 123.866 122.820 0.104 0.000 1.930 150 A HA 0.020 4.357 4.320 0.027 0.000 0.217 150 A C 1.993 179.675 177.584 0.163 0.000 1.175 150 A CA 1.155 53.248 52.037 0.094 0.000 0.627 150 A CB -0.920 18.111 19.000 0.052 0.000 0.815 150 A HN 0.506 nan 8.150 nan 0.000 0.443 151 F N 0.772 120.754 119.950 0.054 0.000 2.095 151 F HA -0.168 4.375 4.527 0.027 0.000 0.298 151 F C 1.823 177.672 175.800 0.082 0.000 1.104 151 F CA 1.872 59.908 58.000 0.061 0.000 1.232 151 F CB -0.275 38.754 39.000 0.047 0.000 0.987 151 F HN 0.146 nan 8.300 nan 0.000 0.475 152 L N -0.600 120.702 121.223 0.131 0.000 2.056 152 L HA -0.221 4.136 4.340 0.027 0.000 0.207 152 L C 2.529 179.413 176.870 0.023 0.000 1.078 152 L CA 1.791 56.652 54.840 0.035 0.000 0.749 152 L CB -1.112 41.047 42.059 0.166 0.000 0.901 152 L HN 0.243 nan 8.230 nan 0.000 0.433 153 H N 0.145 119.221 119.070 0.009 0.000 2.353 153 H HA -0.177 4.396 4.556 0.028 0.000 0.300 153 H C 2.114 177.451 175.328 0.015 0.000 1.090 153 H CA 1.997 58.059 56.048 0.023 0.000 1.327 153 H CB 0.156 29.872 29.762 -0.076 0.000 1.383 153 H HN 0.189 nan 8.280 nan 0.000 0.508 154 N N -0.156 118.597 118.700 0.090 0.000 2.289 154 N HA -0.121 4.635 4.740 0.027 0.000 0.184 154 N C 1.614 177.077 175.510 -0.078 0.000 1.016 154 N CA 1.435 54.495 53.050 0.016 0.000 0.872 154 N CB -0.083 38.393 38.487 -0.019 0.000 0.973 154 N HN 0.632 nan 8.380 nan 0.000 0.433 155 M N -3.776 115.721 119.600 -0.172 0.000 2.495 155 M HA 0.373 4.870 4.480 0.027 0.000 0.237 155 M C 0.883 177.115 176.300 -0.115 0.000 1.131 155 M CA 0.702 55.892 55.300 -0.184 0.000 1.032 155 M CB 0.738 33.151 32.600 -0.311 0.000 1.513 155 M HN 0.012 nan 8.290 nan 0.000 0.488 156 G N 0.537 109.290 108.800 -0.079 0.000 2.211 156 G HA2 -0.212 3.764 3.960 0.027 0.000 0.201 156 G HA3 -0.212 3.764 3.960 0.027 0.000 0.201 156 G C -0.520 174.251 174.900 -0.216 0.000 0.997 156 G CA 0.051 45.060 45.100 -0.153 0.000 0.652 156 G HN 0.541 nan 8.290 nan 0.000 0.500 157 D N 0.580 120.945 120.400 -0.059 0.000 2.411 157 D HA 0.484 5.140 4.640 0.027 0.000 0.225 157 D C 0.905 177.284 176.300 0.131 0.000 1.156 157 D CA -0.530 53.465 54.000 -0.009 0.000 0.874 157 D CB 0.243 41.057 40.800 0.024 0.000 1.034 157 D HN 0.283 nan 8.370 nan 0.000 0.502 158 H N 2.082 121.064 119.070 -0.147 0.000 2.539 158 H HA 0.150 4.723 4.556 0.028 0.000 0.269 158 H C 1.527 176.867 175.328 0.019 0.000 0.980 158 H CA 0.066 56.048 56.048 -0.110 0.000 1.152 158 H CB 0.563 30.230 29.762 -0.160 0.000 1.407 158 H HN 0.219 nan 8.280 nan 0.000 0.564 159 V N -0.304 119.685 119.914 0.124 0.000 2.627 159 V HA -0.009 4.127 4.120 0.027 0.000 0.239 159 V C 0.815 176.952 176.094 0.072 0.000 1.077 159 V CA 0.730 63.080 62.300 0.084 0.000 1.103 159 V CB 0.008 31.863 31.823 0.054 0.000 0.802 159 V HN 0.223 nan 8.190 nan 0.000 0.482 160 T N 4.361 118.959 114.554 0.075 0.000 2.908 160 T HA 0.286 4.652 4.350 0.027 0.000 0.301 160 T C -0.021 174.718 174.700 0.065 0.000 1.019 160 T CA 0.301 62.442 62.100 0.069 0.000 1.152 160 T CB -0.138 68.784 68.868 0.090 0.000 0.966 160 T HN 0.617 nan 8.240 nan 0.000 0.540 161 R N 2.011 122.530 120.500 0.031 0.000 2.564 161 R HA 0.685 5.041 4.340 0.027 0.000 0.284 161 R C -1.843 174.430 176.300 -0.044 0.000 1.031 161 R CA -1.129 54.974 56.100 0.007 0.000 0.904 161 R CB 0.988 31.289 30.300 0.001 0.000 1.199 161 R HN 0.406 nan 8.270 nan 0.000 0.443 162 L N 2.180 123.355 121.223 -0.079 0.000 2.307 162 L HA 0.448 4.804 4.340 0.027 0.000 0.284 162 L C -0.776 175.986 176.870 -0.179 0.000 1.023 162 L CA 0.262 54.989 54.840 -0.187 0.000 0.810 162 L CB 1.890 43.785 42.059 -0.275 0.000 1.231 162 L HN 0.853 nan 8.230 nan 0.000 0.423 163 D N 2.000 122.289 120.400 -0.184 0.000 2.461 163 D HA 0.236 4.892 4.640 0.027 0.000 0.266 163 D C 0.120 176.353 176.300 -0.113 0.000 1.085 163 D CA 0.145 54.072 54.000 -0.120 0.000 0.887 163 D CB 0.527 41.288 40.800 -0.065 0.000 1.309 163 D HN 0.397 nan 8.370 nan 0.000 0.498 164 R N -0.652 119.759 120.500 -0.149 0.000 2.943 164 R HA 0.586 4.942 4.340 0.027 0.000 0.246 164 R C -1.066 175.127 176.300 -0.178 0.000 1.201 164 R CA -0.857 55.226 56.100 -0.028 0.000 1.056 164 R CB 1.120 31.440 30.300 0.034 0.000 1.243 164 R HN -0.058 nan 8.270 nan 0.000 0.498 165 W N 0.021 121.267 121.300 -0.090 0.000 2.630 165 W HA 0.354 5.031 4.660 0.028 0.000 0.365 165 W C 0.043 176.537 176.519 -0.042 0.000 1.270 165 W CA -0.607 56.696 57.345 -0.070 0.000 1.291 165 W CB 0.321 29.764 29.460 -0.029 0.000 1.440 165 W HN 0.145 nan 8.180 nan 0.000 0.652 166 E N 2.315 122.674 120.200 0.264 0.000 2.354 166 E HA 0.086 4.452 4.350 0.027 0.000 0.269 166 E C -1.592 175.102 176.600 0.156 0.000 1.036 166 E CA -1.186 55.325 56.400 0.185 0.000 0.876 166 E CB 1.043 30.864 29.700 0.201 0.000 1.009 166 E HN 0.135 nan 8.360 nan 0.000 0.416 167 P HA 0.144 nan 4.420 nan 0.000 0.275 167 P C 0.270 177.616 177.300 0.075 0.000 1.310 167 P CA 0.171 63.331 63.100 0.101 0.000 0.904 167 P CB 0.644 32.398 31.700 0.089 0.000 1.381 168 E N 1.005 121.250 120.200 0.074 0.000 2.209 168 E HA -0.155 4.211 4.350 0.027 0.000 0.196 168 E C 1.771 178.389 176.600 0.030 0.000 0.993 168 E CA 1.161 57.592 56.400 0.053 0.000 0.819 168 E CB -1.036 28.701 29.700 0.061 0.000 0.745 168 E HN 0.321 nan 8.360 nan 0.000 0.477 169 L N -1.316 119.915 121.223 0.014 0.000 2.549 169 L HA 0.011 4.368 4.340 0.027 0.000 0.229 169 L C 0.563 177.426 176.870 -0.012 0.000 1.158 169 L CA 1.408 56.223 54.840 -0.041 0.000 0.842 169 L CB -0.388 41.579 42.059 -0.153 0.000 0.952 169 L HN -0.080 nan 8.230 nan 0.000 0.452 170 N N -0.505 118.210 118.700 0.024 0.000 2.235 170 N HA 0.038 4.795 4.740 0.027 0.000 0.209 170 N C 1.307 176.836 175.510 0.031 0.000 1.122 170 N CA -0.022 53.051 53.050 0.039 0.000 0.845 170 N CB 0.080 38.601 38.487 0.056 0.000 1.004 170 N HN 0.432 nan 8.380 nan 0.000 0.499 171 E N 1.353 121.566 120.200 0.021 0.000 2.085 171 E HA -0.131 4.236 4.350 0.027 0.000 0.194 171 E C 0.534 177.143 176.600 0.016 0.000 0.994 171 E CA 0.871 57.281 56.400 0.018 0.000 0.801 171 E CB -0.056 29.652 29.700 0.012 0.000 0.743 171 E HN 0.379 nan 8.360 nan 0.000 0.453 172 A N 0.574 123.400 122.820 0.010 0.000 2.739 172 A HA -0.211 4.125 4.320 0.027 0.000 0.296 172 A C 0.245 177.830 177.584 0.001 0.000 1.488 172 A CA 0.386 52.428 52.037 0.009 0.000 0.746 172 A CB -2.513 16.504 19.000 0.028 0.000 1.047 172 A HN 0.307 nan 8.150 nan 0.000 0.477 173 I N 0.452 121.018 120.570 -0.006 0.000 2.618 173 I HA 0.119 4.305 4.170 0.027 0.000 0.284 173 I C -1.653 174.453 176.117 -0.019 0.000 1.146 173 I CA -1.575 59.720 61.300 -0.009 0.000 1.425 173 I CB 0.516 38.511 38.000 -0.009 0.000 1.383 173 I HN 0.175 nan 8.210 nan 0.000 0.562 174 P HA -0.012 nan 4.420 nan 0.000 0.261 174 P C -0.087 177.189 177.300 -0.038 0.000 1.183 174 P CA 0.518 63.600 63.100 -0.030 0.000 0.761 174 P CB 0.226 31.914 31.700 -0.020 0.000 0.785 175 N N -0.445 118.220 118.700 -0.058 0.000 2.965 175 N HA -0.173 4.583 4.740 0.027 0.000 0.232 175 N C -0.057 175.421 175.510 -0.053 0.000 0.913 175 N CA 1.022 54.036 53.050 -0.060 0.000 0.981 175 N CB -1.479 36.981 38.487 -0.046 0.000 1.077 175 N HN 0.495 nan 8.380 nan 0.000 0.589 176 D N 1.419 121.790 120.400 -0.048 0.000 2.351 176 D HA 0.139 4.796 4.640 0.027 0.000 0.251 176 D C 0.978 177.249 176.300 -0.049 0.000 1.137 176 D CA 0.293 54.270 54.000 -0.040 0.000 0.879 176 D CB 0.639 41.421 40.800 -0.031 0.000 1.181 176 D HN 0.172 nan 8.370 nan 0.000 0.448 177 E N 2.292 122.467 120.200 -0.043 0.000 2.474 177 E HA 0.037 4.404 4.350 0.027 0.000 0.194 177 E C 0.253 176.829 176.600 -0.041 0.000 1.041 177 E CA -0.052 56.322 56.400 -0.044 0.000 0.874 177 E CB 0.501 30.180 29.700 -0.035 0.000 0.914 177 E HN 0.277 nan 8.360 nan 0.000 0.498 178 R N 1.976 122.453 120.500 -0.039 0.000 2.590 178 R HA -0.019 4.337 4.340 0.027 0.000 0.274 178 R C -0.130 176.136 176.300 -0.058 0.000 1.061 178 R CA 0.248 56.322 56.100 -0.044 0.000 1.081 178 R CB 0.198 30.476 30.300 -0.037 0.000 0.984 178 R HN 0.086 nan 8.270 nan 0.000 0.448 179 D N 0.331 120.685 120.400 -0.077 0.000 2.708 179 D HA -0.166 4.490 4.640 0.027 0.000 0.236 179 D C -0.087 176.170 176.300 -0.072 0.000 1.146 179 D CA 1.685 55.625 54.000 -0.101 0.000 0.662 179 D CB -1.089 39.637 40.800 -0.123 0.000 1.059 179 D HN 0.740 nan 8.370 nan 0.000 0.428 180 T N -3.944 110.575 114.554 -0.057 0.000 2.926 180 T HA 0.738 5.105 4.350 0.027 0.000 0.289 180 T C 0.062 174.739 174.700 -0.039 0.000 1.054 180 T CA -0.497 61.566 62.100 -0.061 0.000 1.015 180 T CB 3.445 72.275 68.868 -0.063 0.000 1.167 180 T HN 0.043 nan 8.240 nan 0.000 0.526 181 T N -0.319 114.204 114.554 -0.052 0.000 2.754 181 T HA 0.657 5.024 4.350 0.027 0.000 0.296 181 T C -1.600 173.123 174.700 0.038 0.000 1.205 181 T CA -0.872 61.228 62.100 0.001 0.000 1.009 181 T CB 1.540 70.423 68.868 0.025 0.000 1.368 181 T HN 0.736 nan 8.240 nan 0.000 0.509 182 M N 1.978 121.632 119.600 0.091 0.000 2.465 182 M HA 0.376 4.872 4.480 0.027 0.000 0.316 182 M C -1.884 174.522 176.300 0.177 0.000 1.121 182 M CA -2.196 53.194 55.300 0.149 0.000 0.934 182 M CB 2.532 35.192 32.600 0.100 0.000 1.692 182 M HN 0.370 nan 8.290 nan 0.000 0.444 183 P HA -0.201 nan 4.420 nan 0.000 0.216 183 P C 1.435 178.796 177.300 0.102 0.000 1.157 183 P CA 1.099 64.311 63.100 0.187 0.000 0.880 183 P CB 0.197 31.983 31.700 0.143 0.000 0.791 184 V N -0.754 119.205 119.914 0.076 0.000 2.515 184 V HA -0.200 3.936 4.120 0.027 0.000 0.250 184 V C 2.052 178.167 176.094 0.034 0.000 1.058 184 V CA 2.219 64.540 62.300 0.035 0.000 1.064 184 V CB -1.280 30.556 31.823 0.022 0.000 0.675 184 V HN 0.044 nan 8.190 nan 0.000 0.461 185 A N -0.388 122.463 122.820 0.052 0.000 1.855 185 A HA -0.205 4.131 4.320 0.027 0.000 0.215 185 A C 2.166 179.788 177.584 0.063 0.000 1.191 185 A CA 2.248 54.310 52.037 0.043 0.000 0.613 185 A CB -0.677 18.353 19.000 0.050 0.000 0.829 185 A HN 0.554 nan 8.150 nan 0.000 0.442 186 M N 0.535 120.198 119.600 0.105 0.000 2.108 186 M HA -0.064 4.433 4.480 0.027 0.000 0.261 186 M C 2.101 178.452 176.300 0.086 0.000 1.066 186 M CA 1.789 57.167 55.300 0.131 0.000 1.107 186 M CB -0.738 32.002 32.600 0.232 0.000 1.356 186 M HN 0.377 nan 8.290 nan 0.000 0.406 187 A N -0.699 122.155 122.820 0.057 0.000 1.858 187 A HA -0.188 4.148 4.320 0.027 0.000 0.216 187 A C 2.285 179.879 177.584 0.016 0.000 1.190 187 A CA 2.723 54.772 52.037 0.019 0.000 0.617 187 A CB -1.706 17.285 19.000 -0.014 0.000 0.827 187 A HN 0.701 nan 8.150 nan 0.000 0.443 188 T N -3.485 111.075 114.554 0.010 0.000 2.867 188 T HA -0.108 4.258 4.350 0.027 0.000 0.268 188 T C 1.785 176.489 174.700 0.006 0.000 1.057 188 T CA 1.960 64.059 62.100 -0.002 0.000 1.136 188 T CB -0.914 67.943 68.868 -0.020 0.000 0.874 188 T HN 0.308 nan 8.240 nan 0.000 0.466 189 T N 2.033 116.602 114.554 0.024 0.000 2.777 189 T HA 0.065 4.431 4.350 0.027 0.000 0.266 189 T C 1.752 176.486 174.700 0.056 0.000 1.040 189 T CA 1.062 63.184 62.100 0.037 0.000 1.141 189 T CB -0.488 68.418 68.868 0.064 0.000 0.868 189 T HN 0.197 nan 8.240 nan 0.000 0.444 190 L N 1.448 122.708 121.223 0.062 0.000 2.046 190 L HA 0.050 4.406 4.340 0.027 0.000 0.208 190 L C 2.494 179.396 176.870 0.053 0.000 1.077 190 L CA 1.718 56.599 54.840 0.068 0.000 0.747 190 L CB -0.562 41.535 42.059 0.064 0.000 0.896 190 L HN 0.083 nan 8.230 nan 0.000 0.432 191 R N -0.385 120.136 120.500 0.034 0.000 2.091 191 R HA -0.202 4.154 4.340 0.027 0.000 0.238 191 R C 2.263 178.574 176.300 0.019 0.000 1.136 191 R CA 1.854 57.967 56.100 0.022 0.000 0.959 191 R CB -0.141 30.163 30.300 0.006 0.000 0.856 191 R HN 0.356 nan 8.270 nan 0.000 0.437 192 K N 0.297 120.706 120.400 0.015 0.000 2.057 192 K HA -0.135 4.202 4.320 0.027 0.000 0.207 192 K C 2.182 178.800 176.600 0.029 0.000 1.049 192 K CA 1.600 57.892 56.287 0.009 0.000 0.931 192 K CB -0.189 32.306 32.500 -0.009 0.000 0.714 192 K HN 0.210 nan 8.250 nan 0.000 0.440 193 L N 0.773 122.029 121.223 0.056 0.000 2.017 193 L HA -0.188 4.168 4.340 0.027 0.000 0.208 193 L C 2.303 179.211 176.870 0.064 0.000 1.073 193 L CA 1.221 56.112 54.840 0.085 0.000 0.745 193 L CB -0.375 41.757 42.059 0.122 0.000 0.894 193 L HN 0.180 nan 8.230 nan 0.000 0.432 194 L N -1.117 120.138 121.223 0.054 0.000 2.179 194 L HA -0.075 4.281 4.340 0.027 0.000 0.208 194 L C 2.153 179.033 176.870 0.018 0.000 1.096 194 L CA 1.545 56.409 54.840 0.041 0.000 0.779 194 L CB -0.519 41.571 42.059 0.051 0.000 0.922 194 L HN 0.436 nan 8.230 nan 0.000 0.443 195 T N -4.836 109.725 114.554 0.013 0.000 2.986 195 T HA 0.243 4.609 4.350 0.027 0.000 0.264 195 T C 0.947 175.645 174.700 -0.003 0.000 0.964 195 T CA 0.218 62.317 62.100 -0.002 0.000 0.895 195 T CB 0.151 69.014 68.868 -0.009 0.000 1.163 195 T HN 0.143 nan 8.240 nan 0.000 0.517 196 G N 0.803 109.605 108.800 0.003 0.000 2.588 196 G HA2 0.397 4.373 3.960 0.027 0.000 0.278 196 G HA3 0.397 4.373 3.960 0.027 0.000 0.278 196 G C 0.355 175.256 174.900 0.001 0.000 1.307 196 G CA -0.460 44.639 45.100 -0.002 0.000 1.016 196 G HN 0.176 nan 8.290 nan 0.000 0.503 197 E N -0.207 119.992 120.200 -0.001 0.000 2.437 197 E HA 0.048 4.414 4.350 0.027 0.000 0.189 197 E C 2.112 178.718 176.600 0.011 0.000 1.054 197 E CA -0.451 55.950 56.400 0.002 0.000 0.874 197 E CB 0.299 29.998 29.700 -0.002 0.000 1.011 197 E HN 0.239 nan 8.360 nan 0.000 0.474 198 L N 0.168 121.400 121.223 0.016 0.000 2.017 198 L HA -0.014 4.342 4.340 0.027 0.000 0.208 198 L C 0.946 177.852 176.870 0.060 0.000 1.073 198 L CA 1.442 56.300 54.840 0.031 0.000 0.745 198 L CB -0.382 41.694 42.059 0.029 0.000 0.894 198 L HN 0.081 nan 8.230 nan 0.000 0.432 199 L N -0.956 120.304 121.223 0.061 0.000 2.358 199 L HA 0.263 4.620 4.340 0.027 0.000 0.268 199 L C 0.665 177.553 176.870 0.031 0.000 1.032 199 L CA -0.664 54.212 54.840 0.060 0.000 0.805 199 L CB 1.427 43.526 42.059 0.067 0.000 1.253 199 L HN 0.125 nan 8.230 nan 0.000 0.452 200 T N -2.090 112.477 114.554 0.022 0.000 2.828 200 T HA 0.149 4.516 4.350 0.027 0.000 0.290 200 T C 1.309 176.005 174.700 -0.006 0.000 1.019 200 T CA -0.794 61.310 62.100 0.007 0.000 1.031 200 T CB 0.897 69.768 68.868 0.004 0.000 1.001 200 T HN 0.317 nan 8.240 nan 0.000 0.531 201 L N 1.082 122.297 121.223 -0.014 0.000 2.012 201 L HA -0.120 4.237 4.340 0.027 0.000 0.210 201 L C 3.086 179.934 176.870 -0.038 0.000 1.073 201 L CA 2.538 57.364 54.840 -0.024 0.000 0.748 201 L CB -2.111 39.933 42.059 -0.025 0.000 0.891 201 L HN 1.010 nan 8.230 nan 0.000 0.431 202 A N -1.013 121.784 122.820 -0.038 0.000 1.892 202 A HA -0.222 4.114 4.320 0.027 0.000 0.218 202 A C 2.551 180.085 177.584 -0.083 0.000 1.188 202 A CA 2.263 54.266 52.037 -0.057 0.000 0.631 202 A CB -0.633 18.340 19.000 -0.044 0.000 0.822 202 A HN 0.471 nan 8.150 nan 0.000 0.447 203 S N -0.869 114.796 115.700 -0.059 0.000 2.371 203 S HA -0.092 4.394 4.470 0.027 0.000 0.224 203 S C 2.061 176.615 174.600 -0.075 0.000 1.029 203 S CA 1.110 59.268 58.200 -0.070 0.000 0.978 203 S CB -0.270 62.922 63.200 -0.013 0.000 0.833 203 S HN 0.602 nan 8.310 nan 0.000 0.466 204 R N 0.905 121.381 120.500 -0.040 0.000 2.091 204 R HA -0.121 4.236 4.340 0.027 0.000 0.238 204 R C 2.525 178.791 176.300 -0.057 0.000 1.136 204 R CA 1.448 57.533 56.100 -0.025 0.000 0.959 204 R CB -0.319 29.974 30.300 -0.012 0.000 0.856 204 R HN 0.257 nan 8.270 nan 0.000 0.437 205 Q N 0.844 120.596 119.800 -0.081 0.000 2.119 205 Q HA -0.206 4.151 4.340 0.027 0.000 0.201 205 Q C 1.996 177.885 176.000 -0.184 0.000 0.972 205 Q CA 1.668 57.412 55.803 -0.098 0.000 0.847 205 Q CB -0.071 28.614 28.738 -0.089 0.000 0.903 205 Q HN 0.149 nan 8.270 nan 0.000 0.433 206 Q N -0.487 119.142 119.800 -0.286 0.000 2.079 206 Q HA -0.103 4.253 4.340 0.027 0.000 0.200 206 Q C 1.807 177.367 176.000 -0.734 0.000 0.974 206 Q CA 1.414 56.862 55.803 -0.592 0.000 0.840 206 Q CB -0.503 27.832 28.738 -0.671 0.000 0.898 206 Q HN 0.461 nan 8.270 nan 0.000 0.430 207 L N -0.191 120.824 121.223 -0.347 0.000 2.056 207 L HA -0.028 4.328 4.340 0.027 0.000 0.207 207 L C 2.188 179.082 176.870 0.040 0.000 1.078 207 L CA 1.628 56.447 54.840 -0.036 0.000 0.749 207 L CB -0.555 41.551 42.059 0.080 0.000 0.901 207 L HN 0.450 nan 8.230 nan 0.000 0.433 208 I N -0.940 119.633 120.570 0.005 0.000 2.493 208 I HA -0.241 3.945 4.170 0.027 0.000 0.254 208 I C 1.671 177.837 176.117 0.083 0.000 1.160 208 I CA 1.090 62.442 61.300 0.087 0.000 1.445 208 I CB -0.165 37.906 38.000 0.118 0.000 1.086 208 I HN 0.323 nan 8.210 nan 0.000 0.433 209 D N 0.203 120.583 120.400 -0.033 0.000 2.117 209 D HA -0.197 4.459 4.640 0.027 0.000 0.198 209 D C 1.867 178.195 176.300 0.047 0.000 0.982 209 D CA 1.101 55.076 54.000 -0.041 0.000 0.828 209 D CB -0.261 40.434 40.800 -0.175 0.000 0.967 209 D HN 0.390 nan 8.370 nan 0.000 0.464 210 W N 0.950 122.255 121.300 0.009 0.000 2.335 210 W HA -0.038 4.638 4.660 0.027 0.000 0.311 210 W C 2.377 178.885 176.519 -0.019 0.000 1.213 210 W CA 0.550 57.889 57.345 -0.011 0.000 1.274 210 W CB -1.020 28.429 29.460 -0.019 0.000 1.148 210 W HN 0.083 nan 8.180 nan 0.000 0.498 211 M N -0.376 119.360 119.600 0.226 0.000 2.159 211 M HA -0.197 4.299 4.480 0.027 0.000 0.263 211 M C 1.977 178.294 176.300 0.028 0.000 1.063 211 M CA 1.797 57.162 55.300 0.109 0.000 1.110 211 M CB -0.765 31.897 32.600 0.102 0.000 1.374 211 M HN -0.007 nan 8.290 nan 0.000 0.411 212 E N 0.649 120.850 120.200 0.002 0.000 2.153 212 E HA -0.151 4.215 4.350 0.027 0.000 0.194 212 E C 1.585 178.149 176.600 -0.060 0.000 0.988 212 E CA 1.170 57.500 56.400 -0.117 0.000 0.811 212 E CB 0.078 29.699 29.700 -0.131 0.000 0.746 212 E HN 0.484 nan 8.360 nan 0.000 0.466 213 A N 1.036 123.867 122.820 0.018 0.000 2.259 213 A HA -0.020 4.317 4.320 0.027 0.000 0.208 213 A C 0.411 178.010 177.584 0.025 0.000 1.201 213 A CA 0.071 52.127 52.037 0.032 0.000 0.824 213 A CB -0.164 18.885 19.000 0.081 0.000 0.838 213 A HN 0.237 nan 8.150 nan 0.000 0.485 214 D N 0.870 121.278 120.400 0.014 0.000 2.586 214 D HA -0.020 4.636 4.640 0.027 0.000 0.234 214 D C 0.864 177.164 176.300 -0.001 0.000 1.132 214 D CA 0.658 54.661 54.000 0.006 0.000 0.860 214 D CB 0.648 41.445 40.800 -0.005 0.000 1.159 214 D HN 0.291 nan 8.370 nan 0.000 0.490 215 K N 2.685 123.089 120.400 0.008 0.000 2.358 215 K HA 0.067 4.403 4.320 0.027 0.000 0.197 215 K C 0.955 177.564 176.600 0.014 0.000 1.025 215 K CA 0.162 56.455 56.287 0.010 0.000 1.104 215 K CB 0.744 33.254 32.500 0.017 0.000 0.855 215 K HN 0.398 nan 8.250 nan 0.000 0.531 216 V N -2.636 117.287 119.914 0.016 0.000 3.121 216 V HA 0.476 4.612 4.120 0.027 0.000 0.344 216 V C 0.817 176.908 176.094 -0.004 0.000 1.390 216 V CA -0.151 62.158 62.300 0.016 0.000 1.177 216 V CB 0.395 32.241 31.823 0.039 0.000 1.163 216 V HN 0.056 nan 8.190 nan 0.000 0.484 217 A N 0.178 122.991 122.820 -0.011 0.000 2.594 217 A HA 0.673 5.010 4.320 0.027 0.000 0.287 217 A C 1.794 179.363 177.584 -0.025 0.000 1.227 217 A CA 0.506 52.531 52.037 -0.020 0.000 0.952 217 A CB -0.126 18.860 19.000 -0.023 0.000 1.161 217 A HN 0.629 nan 8.150 nan 0.000 0.524 218 G N 1.635 110.422 108.800 -0.022 0.000 2.446 218 G HA2 -0.156 3.821 3.960 0.027 0.000 0.217 218 G HA3 -0.156 3.821 3.960 0.027 0.000 0.217 218 G C -0.307 174.575 174.900 -0.030 0.000 1.168 218 G CA 1.401 46.486 45.100 -0.026 0.000 0.771 218 G HN 0.495 nan 8.290 nan 0.000 0.551 219 P HA 0.089 nan 4.420 nan 0.000 0.226 219 P C 1.324 178.604 177.300 -0.032 0.000 1.153 219 P CA 0.410 63.492 63.100 -0.028 0.000 0.777 219 P CB 0.108 31.794 31.700 -0.023 0.000 0.794 220 L N -1.549 119.655 121.223 -0.032 0.000 2.606 220 L HA 0.056 4.412 4.340 0.027 0.000 0.148 220 L C 2.246 179.094 176.870 -0.037 0.000 1.534 220 L CA -0.191 54.630 54.840 -0.032 0.000 2.847 220 L CB -1.168 40.873 42.059 -0.030 0.000 2.929 220 L HN -0.224 nan 8.230 nan 0.000 0.814 221 L N -0.414 120.790 121.223 -0.032 0.000 2.127 221 L HA -0.187 4.169 4.340 0.027 0.000 0.211 221 L C 2.818 179.654 176.870 -0.057 0.000 1.089 221 L CA 1.267 56.087 54.840 -0.033 0.000 0.757 221 L CB -0.567 41.489 42.059 -0.006 0.000 0.899 221 L HN 0.416 nan 8.230 nan 0.000 0.434 222 R N 0.056 120.524 120.500 -0.054 0.000 2.105 222 R HA -0.149 4.207 4.340 0.027 0.000 0.239 222 R C 2.462 178.714 176.300 -0.079 0.000 1.135 222 R CA 1.653 57.714 56.100 -0.066 0.000 0.967 222 R CB -0.431 29.836 30.300 -0.055 0.000 0.861 222 R HN 0.465 nan 8.270 nan 0.000 0.442 223 S N -0.415 115.242 115.700 -0.070 0.000 2.555 223 S HA 0.056 4.542 4.470 0.027 0.000 0.230 223 S C 1.429 175.971 174.600 -0.097 0.000 0.978 223 S CA 0.710 58.865 58.200 -0.074 0.000 0.934 223 S CB 0.496 63.661 63.200 -0.057 0.000 0.766 223 S HN 0.318 nan 8.310 nan 0.000 0.533 224 A N 0.015 122.764 122.820 -0.119 0.000 2.571 224 A HA 0.609 4.946 4.320 0.027 0.000 0.274 224 A C 0.033 177.469 177.584 -0.248 0.000 1.196 224 A CA -0.463 51.481 52.037 -0.156 0.000 0.957 224 A CB 0.073 18.996 19.000 -0.128 0.000 1.150 224 A HN 0.433 nan 8.150 nan 0.000 0.539 225 L N 1.543 122.614 121.223 -0.253 0.000 2.292 225 L HA 0.521 4.877 4.340 0.027 0.000 0.284 225 L C -2.361 174.257 176.870 -0.419 0.000 1.065 225 L CA -1.696 52.910 54.840 -0.390 0.000 0.806 225 L CB 0.782 42.704 42.059 -0.229 0.000 1.175 225 L HN 0.034 nan 8.230 nan 0.000 0.431 226 P HA 0.261 nan 4.420 nan 0.000 0.272 226 P C -1.172 176.009 177.300 -0.199 0.000 1.240 226 P CA -0.470 62.347 63.100 -0.473 0.000 0.791 226 P CB 0.526 31.824 31.700 -0.670 0.000 0.978 227 A N 1.061 123.846 122.820 -0.058 0.000 2.462 227 A HA 0.456 4.792 4.320 0.027 0.000 0.243 227 A C 1.413 179.082 177.584 0.142 0.000 1.076 227 A CA 0.632 52.685 52.037 0.027 0.000 0.773 227 A CB -1.195 17.812 19.000 0.012 0.000 1.010 227 A HN 0.866 nan 8.150 nan 0.000 0.493 228 G N 0.306 109.188 108.800 0.137 0.000 2.199 228 G HA2 -0.236 3.741 3.960 0.027 0.000 0.254 228 G HA3 -0.236 3.741 3.960 0.027 0.000 0.254 228 G C 0.010 175.035 174.900 0.209 0.000 0.982 228 G CA 0.314 45.505 45.100 0.150 0.000 0.632 228 G HN 0.732 nan 8.290 nan 0.000 0.529 229 W N 0.256 121.527 121.300 -0.048 0.000 2.161 229 W HA 0.696 5.368 4.660 0.021 0.000 0.344 229 W C 0.540 177.076 176.519 0.028 0.000 1.262 229 W CA -0.888 56.431 57.345 -0.044 0.000 1.270 229 W CB 0.210 29.596 29.460 -0.123 0.000 1.126 229 W HN 0.119 nan 8.180 nan 0.000 0.598 230 F N 3.921 123.925 119.950 0.090 0.000 2.425 230 F HA 0.687 5.229 4.527 0.026 0.000 0.331 230 F C -0.723 175.132 175.800 0.092 0.000 1.085 230 F CA -1.310 56.722 58.000 0.054 0.000 1.028 230 F CB 0.600 39.595 39.000 -0.008 0.000 1.177 230 F HN 0.162 nan 8.300 nan 0.000 0.487 231 I N 4.446 124.605 120.570 -0.685 0.000 2.710 231 I HA 0.640 4.826 4.170 0.027 0.000 0.290 231 I C -1.946 173.801 176.117 -0.616 0.000 1.318 231 I CA -0.522 60.541 61.300 -0.394 0.000 1.045 231 I CB 1.712 39.642 38.000 -0.117 0.000 1.307 231 I HN 0.819 nan 8.210 nan 0.000 0.424 232 A N 5.644 128.297 122.820 -0.279 0.000 2.357 232 A HA 0.774 5.110 4.320 0.027 0.000 0.295 232 A C -1.515 176.063 177.584 -0.010 0.000 1.121 232 A CA -0.414 51.545 52.037 -0.131 0.000 0.742 232 A CB 0.881 19.920 19.000 0.065 0.000 1.181 232 A HN 0.727 nan 8.150 nan 0.000 0.454 233 D N 0.954 121.342 120.400 -0.019 0.000 2.744 233 D HA 0.811 5.468 4.640 0.027 0.000 0.304 233 D C -0.838 175.463 176.300 0.001 0.000 1.179 233 D CA -0.710 53.289 54.000 -0.002 0.000 1.024 233 D CB 1.055 41.845 40.800 -0.016 0.000 1.453 233 D HN 0.293 nan 8.370 nan 0.000 0.529 234 K N -0.389 120.007 120.400 -0.007 0.000 2.587 234 K HA 0.505 4.842 4.320 0.027 0.000 0.256 234 K C -1.357 175.233 176.600 -0.016 0.000 0.974 234 K CA -0.308 55.974 56.287 -0.009 0.000 0.855 234 K CB 1.459 33.957 32.500 -0.005 0.000 1.292 234 K HN 0.641 nan 8.250 nan 0.000 0.444 235 S N 1.301 116.993 115.700 -0.013 0.000 2.745 235 S HA 0.943 5.429 4.470 0.027 0.000 0.292 235 S C 0.097 174.708 174.600 0.018 0.000 1.133 235 S CA -0.414 57.780 58.200 -0.011 0.000 0.998 235 S CB 1.704 64.894 63.200 -0.018 0.000 1.087 235 S HN 0.792 nan 8.310 nan 0.000 0.551 236 G N -1.035 107.787 108.800 0.038 0.000 2.733 236 G HA2 0.739 4.716 3.960 0.027 0.000 0.297 236 G HA3 0.739 4.716 3.960 0.027 0.000 0.297 236 G C -1.463 173.473 174.900 0.061 0.000 1.422 236 G CA -0.494 44.651 45.100 0.075 0.000 0.942 236 G HN 1.255 nan 8.290 nan 0.000 0.510 237 A N -0.090 122.756 122.820 0.044 0.000 2.488 237 A HA 0.989 5.325 4.320 0.027 0.000 0.298 237 A C 0.008 177.612 177.584 0.034 0.000 1.044 237 A CA 0.055 52.109 52.037 0.028 0.000 0.693 237 A CB 1.830 20.818 19.000 -0.020 0.000 1.272 237 A HN 2.003 nan 8.150 nan 0.000 0.402 241 R N 0.227 120.745 120.500 0.030 0.000 3.333 241 R HA -0.231 4.125 4.340 0.027 0.000 0.256 241 R C 0.639 176.965 176.300 0.044 0.000 1.010 241 R CA 0.803 56.922 56.100 0.032 0.000 0.680 241 R CB -1.985 28.332 30.300 0.029 0.000 1.102 241 R HN 1.027 nan 8.270 nan 0.000 0.440 242 G N -0.686 108.139 108.800 0.042 0.000 2.180 242 G HA2 -0.395 3.581 3.960 0.027 0.000 0.263 242 G HA3 -0.395 3.581 3.960 0.027 0.000 0.263 242 G C 0.148 175.090 174.900 0.070 0.000 0.989 242 G CA 0.551 45.680 45.100 0.050 0.000 0.692 242 G HN 0.476 nan 8.290 nan 0.000 0.526 243 S N -0.426 115.321 115.700 0.078 0.000 2.549 243 S HA 0.623 5.109 4.470 0.027 0.000 0.283 243 S C 0.423 175.084 174.600 0.103 0.000 1.320 243 S CA 0.215 58.481 58.200 0.110 0.000 1.058 243 S CB 1.736 65.001 63.200 0.107 0.000 0.882 243 S HN 0.770 nan 8.310 nan 0.000 0.498 244 R N 0.618 121.196 120.500 0.131 0.000 2.680 244 R HA 0.696 5.052 4.340 0.027 0.000 0.269 244 R C -0.605 175.777 176.300 0.137 0.000 1.026 244 R CA -0.079 56.081 56.100 0.101 0.000 0.889 244 R CB 1.588 31.923 30.300 0.058 0.000 1.241 244 R HN 0.859 nan 8.270 nan 0.000 0.463 245 G N 1.765 110.616 108.800 0.085 0.000 2.576 245 G HA2 0.607 4.583 3.960 0.027 0.000 0.290 245 G HA3 0.607 4.583 3.960 0.027 0.000 0.290 245 G C -1.872 172.952 174.900 -0.126 0.000 1.442 245 G CA -0.376 44.710 45.100 -0.024 0.000 0.792 245 G HN 0.681 nan 8.290 nan 0.000 0.491 246 I N 0.006 120.393 120.570 -0.306 0.000 2.785 246 I HA 0.595 4.781 4.170 0.027 0.000 0.293 246 I C -1.377 174.587 176.117 -0.256 0.000 1.446 246 I CA -1.252 59.930 61.300 -0.196 0.000 1.028 246 I CB 2.075 40.013 38.000 -0.104 0.000 1.349 246 I HN 0.745 nan 8.210 nan 0.000 0.438 247 I N 4.375 124.859 120.570 -0.143 0.000 2.646 247 I HA 1.020 5.206 4.170 0.027 0.000 0.299 247 I C -0.778 175.323 176.117 -0.028 0.000 1.036 247 I CA -0.483 60.758 61.300 -0.098 0.000 1.074 247 I CB 1.930 39.904 38.000 -0.042 0.000 1.258 247 I HN 0.661 nan 8.210 nan 0.000 0.430 248 A N 3.662 126.485 122.820 0.004 0.000 2.605 248 A HA 0.884 5.220 4.320 0.027 0.000 0.294 248 A C -1.410 176.234 177.584 0.099 0.000 1.062 248 A CA -0.454 51.613 52.037 0.050 0.000 0.682 248 A CB 1.566 20.595 19.000 0.048 0.000 1.278 248 A HN 1.322 nan 8.150 nan 0.000 0.410 249 A N 1.336 124.247 122.820 0.151 0.000 2.304 249 A HA 0.803 5.140 4.320 0.027 0.000 0.314 249 A C -0.469 177.306 177.584 0.318 0.000 1.187 249 A CA -0.279 51.887 52.037 0.216 0.000 0.810 249 A CB 0.190 19.326 19.000 0.228 0.000 1.183 249 A HN 2.126 nan 8.150 nan 0.000 0.487 250 L N 0.192 121.621 121.223 0.344 0.000 2.479 250 L HA 1.091 5.447 4.340 0.027 0.000 0.255 250 L C -0.197 176.889 176.870 0.360 0.000 1.026 250 L CA -0.688 54.392 54.840 0.401 0.000 0.842 250 L CB 2.037 44.301 42.059 0.342 0.000 1.444 250 L HN 1.220 nan 8.230 nan 0.000 0.409 251 G N -0.062 108.839 108.800 0.168 0.000 2.387 251 G HA2 0.511 4.487 3.960 0.027 0.000 0.294 251 G HA3 0.511 4.487 3.960 0.027 0.000 0.294 251 G C -3.439 170.960 174.900 -0.834 0.000 1.509 251 G CA -0.611 44.320 45.100 -0.281 0.000 0.806 251 G HN 0.551 nan 8.290 nan 0.000 0.546 255 G N 1.475 110.248 108.800 -0.045 0.000 2.180 255 G HA2 -0.340 3.636 3.960 0.027 0.000 0.263 255 G HA3 -0.340 3.636 3.960 0.027 0.000 0.263 255 G C 0.271 175.132 174.900 -0.065 0.000 0.989 255 G CA 0.645 45.792 45.100 0.078 0.000 0.692 255 G HN 0.294 nan 8.290 nan 0.000 0.526 256 K N 0.944 121.232 120.400 -0.186 0.000 2.345 256 K HA 0.458 4.795 4.320 0.027 0.000 0.255 256 K C -2.638 173.780 176.600 -0.305 0.000 0.934 256 K CA -2.041 54.033 56.287 -0.355 0.000 0.801 256 K CB 3.066 35.425 32.500 -0.233 0.000 1.137 256 K HN 0.018 nan 8.250 nan 0.000 0.424 257 P HA 0.061 nan 4.420 nan 0.000 0.279 257 P C -0.227 177.061 177.300 -0.021 0.000 1.239 257 P CA -0.231 62.817 63.100 -0.088 0.000 0.789 257 P CB 1.326 32.972 31.700 -0.091 0.000 0.933 258 S N 1.797 117.569 115.700 0.121 0.000 2.684 258 S HA 0.284 4.770 4.470 0.027 0.000 0.268 258 S C 0.562 175.235 174.600 0.121 0.000 1.075 258 S CA -0.446 57.822 58.200 0.114 0.000 1.184 258 S CB 0.405 63.697 63.200 0.153 0.000 1.129 258 S HN 0.401 nan 8.310 nan 0.000 0.630 259 R N -0.063 120.561 120.500 0.207 0.000 2.799 259 R HA 0.664 5.020 4.340 0.027 0.000 0.270 259 R C -1.740 174.651 176.300 0.151 0.000 1.010 259 R CA -0.668 55.510 56.100 0.130 0.000 0.916 259 R CB 1.698 32.041 30.300 0.072 0.000 1.228 259 R HN 0.162 nan 8.270 nan 0.000 0.469 260 I N 1.595 122.208 120.570 0.072 0.000 2.465 260 I HA 0.418 4.604 4.170 0.027 0.000 0.291 260 I C -0.819 175.301 176.117 0.004 0.000 1.014 260 I CA -0.995 60.338 61.300 0.055 0.000 1.093 260 I CB 2.240 40.256 38.000 0.026 0.000 1.267 260 I HN 0.163 nan 8.210 nan 0.000 0.431 261 V N 6.932 126.850 119.914 0.006 0.000 2.604 261 V HA 0.508 4.644 4.120 0.027 0.000 0.305 261 V C -0.469 175.556 176.094 -0.114 0.000 1.043 261 V CA -0.665 61.591 62.300 -0.074 0.000 0.888 261 V CB 2.398 34.248 31.823 0.044 0.000 0.995 261 V HN 0.376 nan 8.190 nan 0.000 0.429 262 V N 6.095 125.881 119.914 -0.214 0.000 2.531 262 V HA 0.592 4.728 4.120 0.027 0.000 0.301 262 V C -0.594 175.343 176.094 -0.262 0.000 1.034 262 V CA -0.347 61.809 62.300 -0.240 0.000 0.865 262 V CB 1.892 33.615 31.823 -0.166 0.000 0.995 262 V HN 0.711 nan 8.190 nan 0.000 0.424 263 I N 5.086 125.450 120.570 -0.343 0.000 2.499 263 I HA 0.587 4.773 4.170 0.027 0.000 0.288 263 I C -1.446 174.405 176.117 -0.445 0.000 1.048 263 I CA -0.608 60.561 61.300 -0.218 0.000 1.062 263 I CB 2.132 40.111 38.000 -0.036 0.000 1.238 263 I HN 0.455 nan 8.210 nan 0.000 0.426 264 Y N 2.757 122.904 120.300 -0.254 0.000 2.553 264 Y HA 0.704 5.270 4.550 0.027 0.000 0.347 264 Y C 0.099 175.789 175.900 -0.350 0.000 1.019 264 Y CA -0.806 57.090 58.100 -0.340 0.000 1.032 264 Y CB 2.573 40.678 38.460 -0.592 0.000 1.284 264 Y HN 0.461 nan 8.280 nan 0.000 0.466 265 T N 0.605 115.246 114.554 0.146 0.000 2.942 265 T HA 0.635 5.001 4.350 0.027 0.000 0.327 265 T C -1.578 173.308 174.700 0.310 0.000 1.360 265 T CA -0.355 61.894 62.100 0.247 0.000 1.055 265 T CB 1.636 70.592 68.868 0.146 0.000 1.261 265 T HN 0.738 nan 8.240 nan 0.000 0.485 266 T N 0.840 115.581 114.554 0.313 0.000 2.885 266 T HA 0.598 4.964 4.350 0.027 0.000 0.322 266 T C 0.742 175.522 174.700 0.133 0.000 1.387 266 T CA 1.002 63.222 62.100 0.201 0.000 1.041 266 T CB 0.824 69.807 68.868 0.192 0.000 1.287 266 T HN 1.884 nan 8.240 nan 0.000 0.491 267 G N 1.814 110.666 108.800 0.086 0.000 2.213 267 G HA2 -0.202 3.774 3.960 0.027 0.000 0.236 267 G HA3 -0.202 3.774 3.960 0.027 0.000 0.236 267 G C 0.436 175.369 174.900 0.055 0.000 0.991 267 G CA 0.554 45.690 45.100 0.060 0.000 0.629 267 G HN 1.198 nan 8.290 nan 0.000 0.517 268 S N -0.022 115.716 115.700 0.064 0.000 2.576 268 S HA 0.485 4.971 4.470 0.027 0.000 0.276 268 S C 1.285 175.907 174.600 0.038 0.000 1.339 268 S CA 0.276 58.506 58.200 0.050 0.000 1.039 268 S CB 0.946 64.178 63.200 0.053 0.000 0.902 268 S HN 0.272 nan 8.310 nan 0.000 0.516 269 Q N 1.620 121.438 119.800 0.030 0.000 2.319 269 Q HA 0.296 4.652 4.340 0.027 0.000 0.202 269 Q C 0.632 176.644 176.000 0.020 0.000 0.896 269 Q CA 0.023 55.839 55.803 0.023 0.000 0.942 269 Q CB -0.067 28.683 28.738 0.019 0.000 1.083 269 Q HN 0.700 nan 8.270 nan 0.000 0.510 270 A N 1.715 124.548 122.820 0.022 0.000 2.406 270 A HA 0.313 4.649 4.320 0.027 0.000 0.243 270 A C 0.783 178.375 177.584 0.014 0.000 1.082 270 A CA -0.050 51.997 52.037 0.017 0.000 0.786 270 A CB 0.128 19.139 19.000 0.017 0.000 1.029 270 A HN 0.293 nan 8.150 nan 0.000 0.495 271 T N -0.232 114.328 114.554 0.009 0.000 2.766 271 T HA 0.247 4.613 4.350 0.027 0.000 0.295 271 T C 1.360 176.063 174.700 0.005 0.000 1.024 271 T CA -0.341 61.763 62.100 0.006 0.000 1.018 271 T CB 0.290 69.159 68.868 0.003 0.000 1.002 271 T HN 0.459 nan 8.240 nan 0.000 0.532 272 M N 0.659 120.260 119.600 0.002 0.000 2.080 272 M HA -0.106 4.390 4.480 0.027 0.000 0.260 272 M C 1.804 178.101 176.300 -0.004 0.000 1.068 272 M CA 1.700 56.999 55.300 -0.002 0.000 1.109 272 M CB -1.395 31.200 32.600 -0.008 0.000 1.342 272 M HN 0.706 nan 8.290 nan 0.000 0.405 273 D N 0.223 120.619 120.400 -0.006 0.000 2.123 273 D HA -0.171 4.485 4.640 0.027 0.000 0.196 273 D C 1.939 178.234 176.300 -0.008 0.000 0.992 273 D CA 1.316 55.311 54.000 -0.008 0.000 0.833 273 D CB -0.232 40.564 40.800 -0.008 0.000 0.954 273 D HN 0.499 nan 8.370 nan 0.000 0.455 274 E N 0.298 120.495 120.200 -0.004 0.000 2.077 274 E HA -0.118 4.248 4.350 0.027 0.000 0.193 274 E C 2.286 178.884 176.600 -0.003 0.000 0.989 274 E CA 0.654 57.052 56.400 -0.004 0.000 0.800 274 E CB 0.015 29.715 29.700 0.000 0.000 0.746 274 E HN 0.196 nan 8.360 nan 0.000 0.452 275 R N 0.605 121.106 120.500 0.002 0.000 2.092 275 R HA -0.056 4.300 4.340 0.027 0.000 0.231 275 R C 2.086 178.384 176.300 -0.004 0.000 1.119 275 R CA 1.039 57.142 56.100 0.005 0.000 0.970 275 R CB -0.110 30.199 30.300 0.015 0.000 0.864 275 R HN 0.115 nan 8.270 nan 0.000 0.440 276 N N 0.636 119.331 118.700 -0.008 0.000 2.120 276 N HA -0.180 4.576 4.740 0.027 0.000 0.188 276 N C 1.658 177.155 175.510 -0.021 0.000 1.024 276 N CA 1.080 54.121 53.050 -0.015 0.000 0.852 276 N CB -0.228 38.249 38.487 -0.017 0.000 1.003 276 N HN 0.204 nan 8.380 nan 0.000 0.424 277 R N 0.766 121.254 120.500 -0.020 0.000 2.073 277 R HA -0.090 4.266 4.340 0.027 0.000 0.234 277 R C 1.776 178.058 176.300 -0.030 0.000 1.134 277 R CA 1.219 57.304 56.100 -0.025 0.000 0.952 277 R CB 0.096 30.383 30.300 -0.022 0.000 0.850 277 R HN 0.192 nan 8.270 nan 0.000 0.433 278 Q N 0.416 120.201 119.800 -0.026 0.000 2.084 278 Q HA -0.143 4.213 4.340 0.027 0.000 0.202 278 Q C 2.223 178.198 176.000 -0.042 0.000 0.978 278 Q CA 1.448 57.231 55.803 -0.035 0.000 0.844 278 Q CB -0.210 28.511 28.738 -0.027 0.000 0.898 278 Q HN 0.474 nan 8.270 nan 0.000 0.426 279 I N 0.585 121.136 120.570 -0.032 0.000 2.286 279 I HA -0.237 3.950 4.170 0.027 0.000 0.248 279 I C 2.282 178.380 176.117 -0.032 0.000 1.115 279 I CA 0.984 62.266 61.300 -0.029 0.000 1.392 279 I CB -0.378 37.608 38.000 -0.022 0.000 1.065 279 I HN 0.057 nan 8.210 nan 0.000 0.418 280 A N 0.372 123.171 122.820 -0.036 0.000 1.930 280 A HA -0.192 4.144 4.320 0.027 0.000 0.217 280 A C 2.211 179.765 177.584 -0.050 0.000 1.175 280 A CA 1.444 53.455 52.037 -0.043 0.000 0.627 280 A CB -0.474 18.499 19.000 -0.045 0.000 0.815 280 A HN 0.417 nan 8.150 nan 0.000 0.443 281 E N -0.334 119.836 120.200 -0.051 0.000 2.106 281 E HA -0.123 4.244 4.350 0.027 0.000 0.192 281 E C 1.820 178.382 176.600 -0.064 0.000 0.984 281 E CA 1.072 57.437 56.400 -0.057 0.000 0.806 281 E CB -0.253 29.414 29.700 -0.055 0.000 0.750 281 E HN 0.708 nan 8.360 nan 0.000 0.458 282 I N 0.725 121.250 120.570 -0.074 0.000 2.315 282 I HA -0.168 4.018 4.170 0.027 0.000 0.248 282 I C 2.528 178.620 176.117 -0.041 0.000 1.117 282 I CA 1.083 62.321 61.300 -0.103 0.000 1.404 282 I CB -0.453 37.461 38.000 -0.143 0.000 1.071 282 I HN 0.147 nan 8.210 nan 0.000 0.419 283 G N 0.545 109.337 108.800 -0.014 0.000 2.422 283 G HA2 -0.218 3.759 3.960 0.027 0.000 0.218 283 G HA3 -0.218 3.759 3.960 0.027 0.000 0.218 283 G C 1.875 176.760 174.900 -0.025 0.000 1.146 283 G CA 0.800 45.906 45.100 0.011 0.000 0.769 283 G HN 0.482 nan 8.290 nan 0.000 0.547 284 A N 0.621 123.405 122.820 -0.059 0.000 1.902 284 A HA -0.025 4.311 4.320 0.027 0.000 0.217 284 A C 2.642 180.183 177.584 -0.072 0.000 1.181 284 A CA 2.334 54.317 52.037 -0.090 0.000 0.623 284 A CB -0.838 18.108 19.000 -0.089 0.000 0.818 284 A HN 0.431 nan 8.150 nan 0.000 0.443 285 S N -0.718 114.965 115.700 -0.029 0.000 2.383 285 S HA -0.139 4.347 4.470 0.027 0.000 0.227 285 S C 1.951 176.624 174.600 0.122 0.000 1.026 285 S CA 1.465 59.685 58.200 0.034 0.000 0.981 285 S CB -0.488 62.749 63.200 0.063 0.000 0.818 285 S HN 0.552 nan 8.310 nan 0.000 0.472 286 L N 1.706 123.007 121.223 0.131 0.000 2.042 286 L HA -0.021 4.335 4.340 0.027 0.000 0.210 286 L C 1.952 179.021 176.870 0.331 0.000 1.076 286 L CA 1.777 56.771 54.840 0.257 0.000 0.749 286 L CB -0.687 41.544 42.059 0.287 0.000 0.893 286 L HN 0.309 nan 8.230 nan 0.000 0.432 287 I N -0.094 120.562 120.570 0.143 0.000 2.233 287 I HA -0.249 3.937 4.170 0.027 0.000 0.243 287 I C 2.508 178.653 176.117 0.047 0.000 1.093 287 I CA 1.422 62.740 61.300 0.030 0.000 1.380 287 I CB -1.283 36.526 38.000 -0.319 0.000 1.067 287 I HN 0.432 nan 8.210 nan 0.000 0.413 288 K N 0.484 120.818 120.400 -0.110 0.000 2.074 288 K HA -0.206 4.130 4.320 0.027 0.000 0.209 288 K C 1.436 177.861 176.600 -0.292 0.000 1.048 288 K CA 1.502 57.624 56.287 -0.275 0.000 0.926 288 K CB -0.059 32.142 32.500 -0.498 0.000 0.713 288 K HN 0.429 nan 8.250 nan 0.000 0.444 289 H N -1.041 118.063 119.070 0.057 0.000 2.537 289 H HA -0.014 4.561 4.556 0.032 0.000 0.295 289 H C 0.314 175.741 175.328 0.164 0.000 1.054 289 H CA -0.349 55.701 56.048 0.002 0.000 1.156 289 H CB -0.374 29.283 29.762 -0.175 0.000 1.468 289 H HN 0.329 nan 8.280 nan 0.000 0.551 290 W N 0.000 121.382 121.300 0.137 0.000 2.388 290 W HA 0.000 4.678 4.660 0.030 0.000 0.303 290 W CA 0.000 57.457 57.345 0.187 0.000 1.226 290 W CB 0.000 29.631 29.460 0.285 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535