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 1wlg_1_A DATA FIRST_RESID 71 DATA SEQUENCE GLDVAISQNG FFRLVDSNGS VFYSRNGQFK LDENRNLVNM QGMQLTGYPA DATA SEQUENCE TGTPPTIQQG ANPAPITIPN TLMAAKSTTT ASMQINLNST DPVPSKTPFS DATA SEQUENCE VSDADSYNKK GTVTVYDSQG NAHDMNVYFV KTKDNEWAVY THDSSDPAAT DATA SEQUENCE APTTASTTLK FNENGILESG GTVNITTGTI NGATAATFSL SFLNSMQQNT DATA SEQUENCE GANNIVATNQ NGYKPGDLVS YQINNDGTVV GNYSNEQEQV LGQIVLANFA DATA SEQUENCE NNEGLASQGD NVWAATQASG VALLGTAGSG NFGKLTNGAL EAS 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.244 71 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 71 G C 0.000 174.922 174.900 0.037 0.000 0.946 71 G CA 0.000 45.122 45.100 0.036 0.000 0.502 72 L N 1.897 123.165 121.223 0.074 0.000 2.360 72 L HA 0.698 5.038 4.340 -0.001 0.000 0.271 72 L C 0.022 176.922 176.870 0.050 0.000 1.057 72 L CA -0.646 54.244 54.840 0.083 0.000 0.803 72 L CB 1.783 43.938 42.059 0.160 0.000 1.207 72 L HN 0.495 nan 8.230 nan 0.000 0.445 73 D N 1.337 121.763 120.400 0.043 0.000 2.476 73 D HA 0.386 5.025 4.640 -0.001 0.000 0.251 73 D C -1.088 175.251 176.300 0.065 0.000 1.291 73 D CA -0.135 53.874 54.000 0.016 0.000 0.939 73 D CB 1.935 42.734 40.800 -0.001 0.000 1.221 73 D HN 0.324 nan 8.370 nan 0.000 0.567 74 V N 1.463 121.439 119.914 0.104 0.000 2.575 74 V HA 0.667 4.787 4.120 -0.001 0.000 0.281 74 V C 0.315 176.586 176.094 0.295 0.000 1.087 74 V CA -0.699 61.717 62.300 0.194 0.000 1.193 74 V CB 0.320 32.292 31.823 0.248 0.000 1.426 74 V HN 0.491 nan 8.190 nan 0.000 0.623 75 A N 1.760 124.690 122.820 0.183 0.000 2.346 75 A HA 0.818 5.138 4.320 -0.001 0.000 0.252 75 A C -0.169 177.518 177.584 0.173 0.000 1.089 75 A CA -0.326 51.839 52.037 0.214 0.000 0.797 75 A CB 0.512 19.571 19.000 0.099 0.000 1.047 75 A HN 0.717 nan 8.150 nan 0.000 0.494 76 I N 1.307 121.948 120.570 0.117 0.000 2.382 76 I HA 0.141 4.310 4.170 -0.001 0.000 0.285 76 I C 1.115 177.213 176.117 -0.031 0.000 1.007 76 I CA -0.085 61.213 61.300 -0.003 0.000 1.142 76 I CB 2.038 39.938 38.000 -0.166 0.000 1.289 76 I HN 0.788 nan 8.210 nan 0.000 0.453 77 S N 4.316 120.004 115.700 -0.020 0.000 2.562 77 S HA 0.175 4.645 4.470 -0.001 0.000 0.221 77 S C 0.717 175.287 174.600 -0.050 0.000 0.975 77 S CA -0.107 58.077 58.200 -0.025 0.000 0.918 77 S CB 0.050 63.245 63.200 -0.008 0.000 0.772 77 S HN 0.589 nan 8.310 nan 0.000 0.531 78 Q N 1.093 120.851 119.800 -0.070 0.000 2.293 78 Q HA 0.386 4.725 4.340 -0.001 0.000 0.216 78 Q C -0.571 175.347 176.000 -0.136 0.000 1.003 78 Q CA -0.790 54.967 55.803 -0.077 0.000 0.995 78 Q CB 0.433 29.144 28.738 -0.046 0.000 1.172 78 Q HN 0.238 nan 8.270 nan 0.000 0.518 79 N N -0.595 118.040 118.700 -0.107 0.000 2.513 79 N HA 0.442 5.181 4.740 -0.001 0.000 0.274 79 N C -0.349 175.147 175.510 -0.022 0.000 1.189 79 N CA 0.834 53.806 53.050 -0.129 0.000 0.975 79 N CB 1.020 39.460 38.487 -0.079 0.000 1.157 79 N HN 0.719 nan 8.380 nan 0.000 0.465 80 G N 0.648 109.431 108.800 -0.029 0.000 2.640 80 G HA2 0.024 3.983 3.960 -0.001 0.000 0.686 80 G HA3 0.024 3.983 3.960 -0.001 0.000 0.686 80 G C -1.626 173.096 174.900 -0.296 0.000 1.229 80 G CA -0.888 44.288 45.100 0.127 0.000 0.796 80 G HN 0.336 nan 8.290 nan 0.000 0.654 81 F N 0.105 120.055 119.950 0.000 0.000 2.563 81 F HA 0.770 5.296 4.527 -0.001 0.000 0.316 81 F C 0.495 176.272 175.800 -0.038 0.000 1.076 81 F CA -0.885 57.142 58.000 0.045 0.000 0.921 81 F CB 1.609 40.801 39.000 0.320 0.000 1.209 81 F HN 0.446 nan 8.300 nan 0.000 0.462 82 F N 1.390 121.554 119.950 0.358 0.000 2.496 82 F HA 0.334 4.861 4.527 -0.001 0.000 0.344 82 F C 0.623 176.601 175.800 0.295 0.000 1.155 82 F CA -0.330 57.823 58.000 0.255 0.000 1.302 82 F CB 0.486 39.656 39.000 0.282 0.000 1.159 82 F HN 0.266 nan 8.300 nan 0.000 0.595 83 R N 3.375 124.075 120.500 0.333 0.000 2.310 83 R HA 0.520 4.859 4.340 -0.001 0.000 0.324 83 R C -1.783 174.530 176.300 0.021 0.000 0.955 83 R CA -0.545 55.607 56.100 0.086 0.000 0.830 83 R CB 0.486 30.823 30.300 0.062 0.000 1.154 83 R HN 0.478 nan 8.270 nan 0.000 0.458 84 L N 4.775 125.985 121.223 -0.023 0.000 2.319 84 L HA 0.596 4.936 4.340 -0.001 0.000 0.267 84 L C -0.127 176.768 176.870 0.042 0.000 1.011 84 L CA -1.058 53.811 54.840 0.049 0.000 0.818 84 L CB 1.500 43.650 42.059 0.151 0.000 1.316 84 L HN 0.494 nan 8.230 nan 0.000 0.432 85 V N -1.759 118.197 119.914 0.069 0.000 2.823 85 V HA 0.700 4.819 4.120 -0.001 0.000 0.312 85 V C -0.582 175.600 176.094 0.146 0.000 1.072 85 V CA -0.942 61.419 62.300 0.102 0.000 0.937 85 V CB 1.927 33.763 31.823 0.022 0.000 1.013 85 V HN 0.840 nan 8.190 nan 0.000 0.430 86 D N 2.430 122.964 120.400 0.224 0.000 2.433 86 D HA 0.246 4.885 4.640 -0.001 0.000 0.255 86 D C 1.326 177.674 176.300 0.080 0.000 1.226 86 D CA 0.136 54.222 54.000 0.144 0.000 1.015 86 D CB 0.977 41.886 40.800 0.182 0.000 1.091 86 D HN 0.771 nan 8.370 nan 0.000 0.527 87 S N -1.118 114.612 115.700 0.051 0.000 2.515 87 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 87 S C 0.969 175.587 174.600 0.031 0.000 0.987 87 S CA 0.400 58.618 58.200 0.030 0.000 0.936 87 S CB -0.851 62.359 63.200 0.017 0.000 0.766 87 S HN 0.565 nan 8.310 nan 0.000 0.528 88 N N 0.835 119.562 118.700 0.045 0.000 2.398 88 N HA 0.243 4.983 4.740 -0.001 0.000 0.188 88 N C 1.055 176.582 175.510 0.028 0.000 1.122 88 N CA 0.280 53.352 53.050 0.037 0.000 0.866 88 N CB 0.190 38.704 38.487 0.045 0.000 0.970 88 N HN 0.634 nan 8.380 nan 0.000 0.462 89 G N 0.486 109.305 108.800 0.031 0.000 2.175 89 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.244 89 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.244 89 G C 0.036 174.923 174.900 -0.022 0.000 0.982 89 G CA -0.139 44.965 45.100 0.007 0.000 0.641 89 G HN 0.285 nan 8.290 nan 0.000 0.527 90 S N -0.254 115.439 115.700 -0.011 0.000 2.564 90 S HA 0.512 4.981 4.470 -0.001 0.000 0.278 90 S C 0.528 174.940 174.600 -0.313 0.000 1.333 90 S CA -0.106 58.002 58.200 -0.152 0.000 1.048 90 S CB 2.111 65.241 63.200 -0.116 0.000 0.900 90 S HN 0.732 nan 8.310 nan 0.000 0.505 91 V N 3.993 123.590 119.914 -0.529 0.000 2.483 91 V HA 0.610 4.730 4.120 -0.001 0.000 0.295 91 V C -0.658 174.913 176.094 -0.873 0.000 1.035 91 V CA -0.436 61.569 62.300 -0.492 0.000 0.896 91 V CB 0.567 32.224 31.823 -0.277 0.000 0.986 91 V HN 0.739 nan 8.190 nan 0.000 0.447 92 F N 2.704 122.452 119.950 -0.337 0.000 2.650 92 F HA 0.768 5.295 4.527 -0.001 0.000 0.320 92 F C -0.846 174.609 175.800 -0.575 0.000 1.091 92 F CA -0.988 56.852 58.000 -0.267 0.000 0.962 92 F CB 1.913 40.883 39.000 -0.050 0.000 1.363 92 F HN 0.300 nan 8.300 nan 0.000 0.482 93 Y N -0.180 120.368 120.300 0.414 0.000 2.492 93 Y HA 0.618 5.168 4.550 -0.001 0.000 0.346 93 Y C -0.276 175.948 175.900 0.541 0.000 0.997 93 Y CA -0.890 57.443 58.100 0.388 0.000 1.025 93 Y CB 2.386 40.949 38.460 0.171 0.000 1.263 93 Y HN 0.519 nan 8.280 nan 0.000 0.454 94 S N 1.077 117.251 115.700 0.789 0.000 2.543 94 S HA 0.425 4.895 4.470 -0.001 0.000 0.274 94 S C -0.155 174.852 174.600 0.678 0.000 1.149 94 S CA -0.833 57.831 58.200 0.773 0.000 0.866 94 S CB 1.211 64.710 63.200 0.499 0.000 1.111 94 S HN 0.806 nan 8.310 nan 0.000 0.457 95 R N 1.357 122.144 120.500 0.478 0.000 2.275 95 R HA 0.146 4.486 4.340 -0.001 0.000 0.199 95 R C -0.176 176.315 176.300 0.319 0.000 0.989 95 R CA 0.046 56.273 56.100 0.212 0.000 1.016 95 R CB -0.201 30.089 30.300 -0.017 0.000 0.918 95 R HN 0.462 nan 8.270 nan 0.000 0.473 96 N N 0.931 119.807 118.700 0.293 0.000 2.411 96 N HA -0.021 4.718 4.740 -0.001 0.000 0.261 96 N C 0.494 176.043 175.510 0.064 0.000 1.248 96 N CA 0.487 53.617 53.050 0.133 0.000 0.885 96 N CB 1.136 39.646 38.487 0.038 0.000 1.062 96 N HN 0.224 nan 8.380 nan 0.000 0.471 97 G N 1.336 110.106 108.800 -0.050 0.000 4.098 97 G HA2 0.084 4.043 3.960 -0.001 0.000 0.300 97 G HA3 0.084 4.043 3.960 -0.001 0.000 0.300 97 G C -0.277 174.205 174.900 -0.696 0.000 1.187 97 G CA -0.262 44.651 45.100 -0.311 0.000 0.964 97 G HN 0.356 nan 8.290 nan 0.000 0.559 98 Q N 0.631 119.936 119.800 -0.826 0.000 2.390 98 Q HA 0.597 4.936 4.340 -0.001 0.000 0.249 98 Q C -1.072 174.445 176.000 -0.805 0.000 0.996 98 Q CA -0.144 55.313 55.803 -0.577 0.000 0.899 98 Q CB 1.220 29.782 28.738 -0.293 0.000 1.216 98 Q HN 0.279 nan 8.270 nan 0.000 0.465 99 F N 0.625 120.534 119.950 -0.069 0.000 2.551 99 F HA 0.563 5.090 4.527 -0.001 0.000 0.316 99 F C 0.217 175.996 175.800 -0.034 0.000 1.089 99 F CA -0.971 56.987 58.000 -0.071 0.000 0.915 99 F CB 1.780 40.715 39.000 -0.110 0.000 1.186 99 F HN 0.110 nan 8.300 nan 0.000 0.456 100 K N 1.836 122.334 120.400 0.163 0.000 2.259 100 K HA 0.570 4.889 4.320 -0.001 0.000 0.249 100 K C -1.520 175.128 176.600 0.080 0.000 0.942 100 K CA -1.161 55.184 56.287 0.098 0.000 0.816 100 K CB 2.604 35.135 32.500 0.051 0.000 1.155 100 K HN 0.418 nan 8.250 nan 0.000 0.428 101 L N 4.357 125.617 121.223 0.061 0.000 2.295 101 L HA 0.116 4.455 4.340 -0.001 0.000 0.288 101 L C -0.319 176.547 176.870 -0.007 0.000 1.079 101 L CA 0.016 54.855 54.840 -0.002 0.000 0.830 101 L CB -0.231 41.806 42.059 -0.037 0.000 1.200 101 L HN 0.614 nan 8.230 nan 0.000 0.438 102 D N 2.424 122.814 120.400 -0.017 0.000 2.478 102 D HA 0.051 4.691 4.640 -0.001 0.000 0.269 102 D C 0.562 176.848 176.300 -0.023 0.000 1.232 102 D CA -0.154 53.838 54.000 -0.013 0.000 1.059 102 D CB 0.448 41.244 40.800 -0.007 0.000 1.104 102 D HN 0.581 nan 8.370 nan 0.000 0.566 103 E N -1.120 119.070 120.200 -0.016 0.000 2.204 103 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 103 E C 1.069 177.656 176.600 -0.023 0.000 0.989 103 E CA 0.578 56.968 56.400 -0.017 0.000 0.824 103 E CB -0.098 29.596 29.700 -0.011 0.000 0.756 103 E HN 0.344 nan 8.360 nan 0.000 0.477 104 N N 0.666 119.351 118.700 -0.024 0.000 2.521 104 N HA -0.021 4.718 4.740 -0.001 0.000 0.188 104 N C -0.087 175.398 175.510 -0.041 0.000 1.146 104 N CA 0.315 53.349 53.050 -0.027 0.000 0.893 104 N CB 0.261 38.734 38.487 -0.023 0.000 0.975 104 N HN 0.079 nan 8.380 nan 0.000 0.451 105 R N -0.681 119.786 120.500 -0.055 0.000 3.872 105 R HA -0.146 4.193 4.340 -0.001 0.000 0.341 105 R C -0.833 175.407 176.300 -0.101 0.000 1.172 105 R CA 0.355 56.403 56.100 -0.088 0.000 0.901 105 R CB -2.702 27.547 30.300 -0.084 0.000 1.422 105 R HN 0.472 nan 8.270 nan 0.000 0.523 106 N N 0.425 119.078 118.700 -0.079 0.000 2.495 106 N HA 0.489 5.228 4.740 -0.001 0.000 0.280 106 N C -0.069 175.388 175.510 -0.088 0.000 1.168 106 N CA -0.676 52.323 53.050 -0.086 0.000 0.978 106 N CB 0.900 39.351 38.487 -0.059 0.000 1.191 106 N HN -0.010 nan 8.380 nan 0.000 0.497 107 L N 1.935 123.084 121.223 -0.123 0.000 2.255 107 L HA 0.411 4.750 4.340 -0.001 0.000 0.289 107 L C -0.414 176.437 176.870 -0.033 0.000 1.046 107 L CA -0.792 53.980 54.840 -0.115 0.000 0.816 107 L CB 0.475 42.351 42.059 -0.305 0.000 1.197 107 L HN 0.318 nan 8.230 nan 0.000 0.427 108 V N 0.240 120.220 119.914 0.110 0.000 2.715 108 V HA 0.613 4.732 4.120 -0.001 0.000 0.310 108 V C -0.163 176.075 176.094 0.241 0.000 1.054 108 V CA -0.954 61.434 62.300 0.148 0.000 0.928 108 V CB 1.726 33.584 31.823 0.058 0.000 1.007 108 V HN 0.784 nan 8.190 nan 0.000 0.437 109 N N 3.225 122.038 118.700 0.188 0.000 2.374 109 N HA 0.221 4.960 4.740 -0.001 0.000 0.284 109 N C 0.726 176.229 175.510 -0.011 0.000 1.280 109 N CA -0.379 52.691 53.050 0.033 0.000 0.963 109 N CB 0.413 38.905 38.487 0.008 0.000 1.141 109 N HN 0.826 nan 8.380 nan 0.000 0.565 110 M N -1.220 118.348 119.600 -0.052 0.000 2.394 110 M HA -0.044 4.436 4.480 -0.001 0.000 0.264 110 M C 0.750 177.024 176.300 -0.043 0.000 1.073 110 M CA 1.273 56.545 55.300 -0.047 0.000 1.111 110 M CB -0.097 32.468 32.600 -0.059 0.000 1.401 110 M HN 0.543 nan 8.290 nan 0.000 0.448 111 Q N -0.646 119.124 119.800 -0.051 0.000 2.403 111 Q HA 0.193 4.532 4.340 -0.001 0.000 0.203 111 Q C 1.046 177.019 176.000 -0.046 0.000 0.932 111 Q CA 0.694 56.460 55.803 -0.063 0.000 0.945 111 Q CB 0.370 29.046 28.738 -0.103 0.000 1.045 111 Q HN 0.668 nan 8.270 nan 0.000 0.511 112 G N 0.214 109.002 108.800 -0.021 0.000 2.159 112 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.256 112 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.256 112 G C 0.094 174.997 174.900 0.004 0.000 0.977 112 G CA 0.011 45.108 45.100 -0.006 0.000 0.652 112 G HN 0.253 nan 8.290 nan 0.000 0.531 113 M N 0.364 119.968 119.600 0.006 0.000 2.243 113 M HA 0.346 4.825 4.480 -0.001 0.000 0.341 113 M C 0.711 177.044 176.300 0.055 0.000 1.130 113 M CA 0.398 55.716 55.300 0.030 0.000 1.162 113 M CB 0.653 33.267 32.600 0.024 0.000 1.497 113 M HN 0.237 nan 8.290 nan 0.000 0.456 114 Q N 2.092 121.914 119.800 0.038 0.000 2.278 114 Q HA 0.414 4.754 4.340 -0.001 0.000 0.257 114 Q C -1.032 174.947 176.000 -0.034 0.000 0.928 114 Q CA -0.804 54.996 55.803 -0.004 0.000 0.932 114 Q CB 1.664 30.391 28.738 -0.018 0.000 1.221 114 Q HN 0.459 nan 8.270 nan 0.000 0.434 115 L N 2.976 124.121 121.223 -0.130 0.000 2.453 115 L HA 0.168 4.508 4.340 -0.001 0.000 0.272 115 L C -0.085 176.678 176.870 -0.178 0.000 1.182 115 L CA 0.829 55.526 54.840 -0.238 0.000 0.858 115 L CB 0.736 42.388 42.059 -0.679 0.000 1.120 115 L HN 0.762 nan 8.230 nan 0.000 0.474 116 T N 1.684 116.160 114.554 -0.130 0.000 2.942 116 T HA 0.990 5.339 4.350 -0.001 0.000 0.289 116 T C -0.139 174.464 174.700 -0.161 0.000 1.044 116 T CA -0.198 61.827 62.100 -0.124 0.000 1.023 116 T CB 1.818 70.628 68.868 -0.096 0.000 1.123 116 T HN 1.020 nan 8.240 nan 0.000 0.512 117 G N -0.111 108.574 108.800 -0.192 0.000 2.441 117 G HA2 0.466 4.425 3.960 -0.001 0.000 0.294 117 G HA3 0.466 4.425 3.960 -0.001 0.000 0.294 117 G C -1.977 172.773 174.900 -0.250 0.000 1.393 117 G CA -1.049 43.870 45.100 -0.300 0.000 0.796 117 G HN 0.675 nan 8.290 nan 0.000 0.494 118 Y N 1.468 121.762 120.300 -0.011 0.000 2.442 118 Y HA 0.364 4.913 4.550 -0.001 0.000 0.330 118 Y C -1.363 174.531 175.900 -0.011 0.000 1.129 118 Y CA -1.695 56.401 58.100 -0.007 0.000 1.365 118 Y CB 0.392 38.850 38.460 -0.002 0.000 1.233 118 Y HN 0.233 nan 8.280 nan 0.000 0.529 119 P HA 0.265 nan 4.420 nan 0.000 0.274 119 P C -0.983 176.361 177.300 0.072 0.000 1.246 119 P CA -0.425 62.721 63.100 0.076 0.000 0.795 119 P CB 1.047 32.779 31.700 0.054 0.000 1.006 120 A N 1.428 124.275 122.820 0.045 0.000 2.301 120 A HA 0.690 5.009 4.320 -0.001 0.000 0.312 120 A C 0.268 177.866 177.584 0.023 0.000 1.182 120 A CA -0.171 51.888 52.037 0.035 0.000 0.826 120 A CB 0.142 19.162 19.000 0.033 0.000 1.134 120 A HN 0.641 nan 8.150 nan 0.000 0.501 121 T N -1.072 113.492 114.554 0.017 0.000 2.883 121 T HA 0.874 5.223 4.350 -0.001 0.000 0.296 121 T C 0.240 174.943 174.700 0.006 0.000 1.117 121 T CA -0.106 62.000 62.100 0.010 0.000 1.006 121 T CB 1.257 70.129 68.868 0.007 0.000 1.191 121 T HN 2.611 nan 8.240 nan 0.000 0.508 122 G N 0.317 109.119 108.800 0.003 0.000 2.757 122 G HA2 0.214 4.173 3.960 -0.001 0.000 0.638 122 G HA3 0.214 4.173 3.960 -0.001 0.000 0.638 122 G C -0.623 174.277 174.900 0.001 0.000 1.344 122 G CA -0.438 44.662 45.100 0.001 0.000 0.855 122 G HN 1.297 nan 8.290 nan 0.000 0.537 123 T N 2.632 117.186 114.554 0.001 0.000 2.965 123 T HA 0.606 4.956 4.350 -0.001 0.000 0.306 123 T C -2.110 172.594 174.700 0.007 0.000 0.991 123 T CA -0.437 61.665 62.100 0.003 0.000 1.001 123 T CB 1.584 70.451 68.868 -0.002 0.000 0.984 123 T HN 0.725 nan 8.240 nan 0.000 0.446 124 P HA 0.404 nan 4.420 nan 0.000 0.272 124 P C -2.702 174.605 177.300 0.011 0.000 1.223 124 P CA -1.479 61.631 63.100 0.018 0.000 0.784 124 P CB -0.189 31.527 31.700 0.026 0.000 0.923 125 P HA 0.100 nan 4.420 nan 0.000 0.266 125 P C -0.399 176.910 177.300 0.015 0.000 1.195 125 P CA 0.177 63.284 63.100 0.011 0.000 0.768 125 P CB 0.363 32.071 31.700 0.013 0.000 0.838 126 T N -0.294 114.268 114.554 0.014 0.000 2.864 126 T HA 0.581 4.931 4.350 -0.001 0.000 0.299 126 T C -0.454 174.255 174.700 0.014 0.000 1.166 126 T CA -0.871 61.237 62.100 0.013 0.000 1.007 126 T CB 0.964 69.835 68.868 0.005 0.000 1.219 126 T HN 0.041 nan 8.240 nan 0.000 0.506 127 I N 3.142 123.721 120.570 0.014 0.000 2.304 127 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 127 I C 0.887 176.981 176.117 -0.039 0.000 1.018 127 I CA -0.530 60.775 61.300 0.009 0.000 1.260 127 I CB 0.952 38.973 38.000 0.035 0.000 1.390 127 I HN 0.798 nan 8.210 nan 0.000 0.475 128 Q N 6.627 126.388 119.800 -0.065 0.000 2.299 128 Q HA 0.165 4.504 4.340 -0.001 0.000 0.246 128 Q C 0.300 176.174 176.000 -0.211 0.000 0.935 128 Q CA -0.469 55.272 55.803 -0.103 0.000 0.887 128 Q CB 1.063 29.754 28.738 -0.077 0.000 1.223 128 Q HN 0.709 nan 8.270 nan 0.000 0.439 129 Q N 1.475 121.169 119.800 -0.177 0.000 2.369 129 Q HA 0.044 4.383 4.340 -0.001 0.000 0.206 129 Q C 1.156 177.022 176.000 -0.223 0.000 0.963 129 Q CA 1.210 56.877 55.803 -0.227 0.000 0.894 129 Q CB -0.139 28.521 28.738 -0.129 0.000 0.965 129 Q HN 0.856 nan 8.270 nan 0.000 0.475 130 G N 0.452 109.160 108.800 -0.153 0.000 3.262 130 G HA2 0.430 4.389 3.960 -0.001 0.000 0.228 130 G HA3 0.430 4.389 3.960 -0.001 0.000 0.228 130 G C -0.052 174.805 174.900 -0.072 0.000 1.197 130 G CA 0.057 45.099 45.100 -0.096 0.000 0.819 130 G HN 0.414 nan 8.290 nan 0.000 0.531 131 A N 0.044 122.788 122.820 -0.128 0.000 2.303 131 A HA 0.585 4.904 4.320 -0.001 0.000 0.317 131 A C -0.092 177.608 177.584 0.192 0.000 1.149 131 A CA -0.742 51.305 52.037 0.017 0.000 0.822 131 A CB 0.633 19.653 19.000 0.033 0.000 1.131 131 A HN 0.317 nan 8.150 nan 0.000 0.493 132 N N 2.175 120.974 118.700 0.165 0.000 2.458 132 N HA 0.357 5.096 4.740 -0.001 0.000 0.270 132 N C -2.394 173.212 175.510 0.160 0.000 1.102 132 N CA -1.458 51.683 53.050 0.153 0.000 0.967 132 N CB 0.855 39.389 38.487 0.079 0.000 1.078 132 N HN 0.413 nan 8.380 nan 0.000 0.471 133 P HA 0.124 nan 4.420 nan 0.000 0.268 133 P C -1.461 175.821 177.300 -0.030 0.000 1.205 133 P CA -0.147 62.913 63.100 -0.065 0.000 0.771 133 P CB 1.199 32.802 31.700 -0.161 0.000 0.858 134 A N 3.924 126.717 122.820 -0.046 0.000 2.594 134 A HA 0.698 5.017 4.320 -0.001 0.000 0.291 134 A C -2.928 174.624 177.584 -0.054 0.000 1.105 134 A CA -2.018 50.000 52.037 -0.032 0.000 0.694 134 A CB 0.660 19.655 19.000 -0.008 0.000 1.291 134 A HN 0.252 nan 8.150 nan 0.000 0.410 135 P HA 0.062 nan 4.420 nan 0.000 0.261 135 P C -0.232 177.023 177.300 -0.074 0.000 1.183 135 P CA 0.227 63.289 63.100 -0.063 0.000 0.761 135 P CB 0.031 31.703 31.700 -0.046 0.000 0.785 136 I N 3.282 123.788 120.570 -0.106 0.000 2.683 136 I HA 0.021 4.190 4.170 -0.001 0.000 0.286 136 I C 1.137 177.193 176.117 -0.102 0.000 1.175 136 I CA 0.875 62.109 61.300 -0.111 0.000 1.429 136 I CB -0.287 37.617 38.000 -0.160 0.000 1.371 136 I HN 0.371 nan 8.210 nan 0.000 0.569 137 T N 4.706 119.210 114.554 -0.083 0.000 2.885 137 T HA 0.733 5.083 4.350 -0.001 0.000 0.285 137 T C -0.197 174.438 174.700 -0.108 0.000 1.019 137 T CA -0.708 61.339 62.100 -0.089 0.000 1.010 137 T CB 1.959 70.791 68.868 -0.059 0.000 1.022 137 T HN 0.335 nan 8.240 nan 0.000 0.466 138 I N 3.195 123.671 120.570 -0.157 0.000 2.621 138 I HA 0.295 4.464 4.170 -0.001 0.000 0.276 138 I C -2.491 173.527 176.117 -0.165 0.000 1.118 138 I CA -2.422 58.752 61.300 -0.211 0.000 1.159 138 I CB 1.212 38.948 38.000 -0.441 0.000 1.357 138 I HN 0.385 nan 8.210 nan 0.000 0.513 139 P HA 0.074 nan 4.420 nan 0.000 0.269 139 P C 0.102 177.394 177.300 -0.014 0.000 1.209 139 P CA -0.091 62.988 63.100 -0.034 0.000 0.776 139 P CB 0.479 32.182 31.700 0.004 0.000 0.876 140 N N -0.864 117.831 118.700 -0.007 0.000 2.398 140 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 140 N C 0.245 175.794 175.510 0.064 0.000 1.122 140 N CA 0.053 53.114 53.050 0.017 0.000 0.866 140 N CB -1.001 37.488 38.487 0.004 0.000 0.970 140 N HN 0.375 nan 8.380 nan 0.000 0.462 141 T N 0.263 114.856 114.554 0.066 0.000 2.940 141 T HA 0.162 4.512 4.350 -0.001 0.000 0.309 141 T C 0.357 175.125 174.700 0.112 0.000 1.056 141 T CA -0.650 61.490 62.100 0.066 0.000 1.137 141 T CB 0.128 69.018 68.868 0.036 0.000 0.976 141 T HN 0.166 nan 8.240 nan 0.000 0.547 142 L N 4.082 125.352 121.223 0.079 0.000 2.506 142 L HA 0.169 4.508 4.340 -0.001 0.000 0.281 142 L C 1.148 178.000 176.870 -0.030 0.000 1.228 142 L CA -0.059 54.824 54.840 0.073 0.000 0.850 142 L CB 0.143 42.224 42.059 0.037 0.000 1.110 142 L HN 0.715 nan 8.230 nan 0.000 0.496 143 M N 3.077 122.556 119.600 -0.202 0.000 2.188 143 M HA 0.358 4.837 4.480 -0.001 0.000 0.354 143 M C 0.237 176.449 176.300 -0.146 0.000 1.342 143 M CA -0.294 54.766 55.300 -0.400 0.000 1.117 143 M CB 0.775 32.805 32.600 -0.950 0.000 1.670 143 M HN 0.753 nan 8.290 nan 0.000 0.466 144 A N 4.403 127.176 122.820 -0.079 0.000 2.425 144 A HA 0.589 4.908 4.320 -0.001 0.000 0.242 144 A C 0.251 177.865 177.584 0.049 0.000 1.077 144 A CA -0.072 51.956 52.037 -0.014 0.000 0.781 144 A CB 0.028 19.016 19.000 -0.019 0.000 1.020 144 A HN 1.040 nan 8.150 nan 0.000 0.494 145 A N 1.121 123.952 122.820 0.020 0.000 2.448 145 A HA 0.477 4.796 4.320 -0.001 0.000 0.239 145 A C 0.480 177.945 177.584 -0.199 0.000 1.080 145 A CA 0.248 52.269 52.037 -0.027 0.000 0.779 145 A CB 0.089 19.071 19.000 -0.030 0.000 1.026 145 A HN 0.866 nan 8.150 nan 0.000 0.499 146 K N 1.200 121.253 120.400 -0.578 0.000 2.413 146 K HA 0.410 4.729 4.320 -0.001 0.000 0.257 146 K C -0.343 176.032 176.600 -0.376 0.000 0.946 146 K CA -0.245 55.684 56.287 -0.597 0.000 0.823 146 K CB 1.269 33.121 32.500 -1.081 0.000 1.109 146 K HN 0.630 nan 8.250 nan 0.000 0.427 147 S N 2.385 117.970 115.700 -0.190 0.000 2.549 147 S HA 0.061 4.531 4.470 -0.001 0.000 0.283 147 S C -0.328 174.207 174.600 -0.108 0.000 1.320 147 S CA -0.128 58.013 58.200 -0.099 0.000 1.058 147 S CB 0.401 63.564 63.200 -0.061 0.000 0.882 147 S HN 0.622 nan 8.310 nan 0.000 0.498 148 T N 3.702 118.206 114.554 -0.084 0.000 2.870 148 T HA 0.228 4.577 4.350 -0.001 0.000 0.300 148 T C 1.415 176.104 174.700 -0.019 0.000 0.989 148 T CA 0.176 62.212 62.100 -0.106 0.000 1.139 148 T CB 0.792 69.509 68.868 -0.252 0.000 0.920 148 T HN 0.846 nan 8.240 nan 0.000 0.537 149 T N -1.400 113.156 114.554 0.004 0.000 2.975 149 T HA 0.234 4.584 4.350 -0.001 0.000 0.257 149 T C 0.730 175.498 174.700 0.115 0.000 1.003 149 T CA -0.154 61.995 62.100 0.082 0.000 0.932 149 T CB 0.256 69.141 68.868 0.027 0.000 1.087 149 T HN 0.679 nan 8.240 nan 0.000 0.512 150 T N -0.356 114.232 114.554 0.057 0.000 2.903 150 T HA 0.852 5.201 4.350 -0.001 0.000 0.299 150 T C -0.977 173.719 174.700 -0.008 0.000 1.093 150 T CA -0.545 61.595 62.100 0.067 0.000 1.002 150 T CB 2.052 70.933 68.868 0.023 0.000 1.127 150 T HN 0.631 nan 8.240 nan 0.000 0.488 151 A N 1.426 124.268 122.820 0.036 0.000 2.606 151 A HA 0.950 5.269 4.320 -0.001 0.000 0.293 151 A C -0.457 177.088 177.584 -0.065 0.000 1.082 151 A CA -0.688 51.309 52.037 -0.067 0.000 0.685 151 A CB 1.488 20.372 19.000 -0.194 0.000 1.284 151 A HN 1.877 nan 8.150 nan 0.000 0.408 152 S N 0.132 115.769 115.700 -0.104 0.000 2.564 152 S HA 0.826 5.295 4.470 -0.001 0.000 0.274 152 S C -0.738 173.778 174.600 -0.141 0.000 1.124 152 S CA -0.541 57.571 58.200 -0.147 0.000 0.869 152 S CB 1.690 64.840 63.200 -0.082 0.000 1.105 152 S HN 1.386 nan 8.310 nan 0.000 0.472 153 M N 2.415 121.906 119.600 -0.182 0.000 2.224 153 M HA 0.386 4.865 4.480 -0.001 0.000 0.281 153 M C -1.748 174.603 176.300 0.086 0.000 1.025 153 M CA -0.170 55.116 55.300 -0.024 0.000 0.954 153 M CB 2.048 34.684 32.600 0.059 0.000 1.639 153 M HN 0.946 nan 8.290 nan 0.000 0.461 154 Q N 5.299 125.143 119.800 0.074 0.000 2.340 154 Q HA 0.610 4.950 4.340 -0.001 0.000 0.259 154 Q C -1.890 174.135 176.000 0.041 0.000 0.964 154 Q CA -0.394 55.458 55.803 0.080 0.000 0.900 154 Q CB 1.685 30.445 28.738 0.038 0.000 1.228 154 Q HN 0.888 nan 8.270 nan 0.000 0.449 155 I N 3.573 124.154 120.570 0.018 0.000 2.608 155 I HA 0.421 4.590 4.170 -0.001 0.000 0.295 155 I C -1.389 174.614 176.117 -0.191 0.000 1.049 155 I CA -0.917 60.297 61.300 -0.144 0.000 1.063 155 I CB 1.952 39.736 38.000 -0.359 0.000 1.248 155 I HN 0.597 nan 8.210 nan 0.000 0.424 156 N N 7.871 126.433 118.700 -0.230 0.000 2.437 156 N HA 0.484 5.223 4.740 -0.001 0.000 0.259 156 N C -1.219 174.063 175.510 -0.379 0.000 0.983 156 N CA -0.207 52.688 53.050 -0.258 0.000 0.937 156 N CB 1.761 40.148 38.487 -0.167 0.000 1.122 156 N HN 0.476 nan 8.380 nan 0.000 0.499 157 L N 1.695 122.593 121.223 -0.541 0.000 2.331 157 L HA 0.395 4.734 4.340 -0.001 0.000 0.275 157 L C 0.426 177.065 176.870 -0.385 0.000 1.022 157 L CA -0.989 53.432 54.840 -0.698 0.000 0.812 157 L CB 1.351 42.562 42.059 -1.413 0.000 1.257 157 L HN 0.392 nan 8.230 nan 0.000 0.435 158 N N 0.150 118.761 118.700 -0.149 0.000 2.420 158 N HA 0.047 4.787 4.740 -0.001 0.000 0.249 158 N C 0.912 176.531 175.510 0.181 0.000 1.033 158 N CA -0.010 53.051 53.050 0.019 0.000 0.944 158 N CB 1.339 39.858 38.487 0.053 0.000 1.113 158 N HN 0.605 nan 8.380 nan 0.000 0.502 159 S N 1.697 117.456 115.700 0.099 0.000 2.419 159 S HA -0.189 4.281 4.470 -0.001 0.000 0.235 159 S C 1.494 176.152 174.600 0.096 0.000 1.019 159 S CA 1.649 59.927 58.200 0.129 0.000 0.982 159 S CB -0.882 62.352 63.200 0.057 0.000 0.789 159 S HN 0.685 nan 8.310 nan 0.000 0.490 160 T N -1.823 112.774 114.554 0.072 0.000 3.148 160 T HA 0.191 4.540 4.350 -0.001 0.000 0.253 160 T C 0.113 174.844 174.700 0.051 0.000 1.134 160 T CA -0.135 61.992 62.100 0.045 0.000 1.051 160 T CB -0.643 68.242 68.868 0.029 0.000 0.959 160 T HN 0.229 nan 8.240 nan 0.000 0.525 161 D N 3.831 124.290 120.400 0.099 0.000 2.449 161 D HA 0.218 4.857 4.640 -0.001 0.000 0.236 161 D C -2.068 174.235 176.300 0.004 0.000 1.149 161 D CA -1.071 52.986 54.000 0.095 0.000 0.878 161 D CB 0.728 41.673 40.800 0.242 0.000 1.198 161 D HN 0.238 nan 8.370 nan 0.000 0.446 162 P HA 0.086 nan 4.420 nan 0.000 0.277 162 P C -0.748 176.512 177.300 -0.065 0.000 1.240 162 P CA -0.513 62.570 63.100 -0.028 0.000 0.798 162 P CB 0.712 32.408 31.700 -0.007 0.000 0.979 163 V N 4.408 124.273 119.914 -0.082 0.000 2.470 163 V HA 0.100 4.219 4.120 -0.001 0.000 0.276 163 V C -1.761 174.315 176.094 -0.030 0.000 1.040 163 V CA -1.078 61.172 62.300 -0.083 0.000 1.008 163 V CB -0.223 31.551 31.823 -0.082 0.000 0.990 163 V HN 0.582 nan 8.190 nan 0.000 0.477 164 P HA 0.061 nan 4.420 nan 0.000 0.264 164 P C 0.778 178.083 177.300 0.008 0.000 1.183 164 P CA 0.176 63.285 63.100 0.015 0.000 0.763 164 P CB 0.605 32.337 31.700 0.052 0.000 0.807 165 S N 2.092 117.792 115.700 0.000 0.000 2.406 165 S HA 0.007 4.476 4.470 -0.001 0.000 0.224 165 S C 0.968 175.568 174.600 -0.000 0.000 1.030 165 S CA 0.408 58.607 58.200 -0.003 0.000 0.958 165 S CB -0.272 62.924 63.200 -0.007 0.000 0.811 165 S HN 0.210 nan 8.310 nan 0.000 0.489 166 K N 4.038 124.437 120.400 -0.003 0.000 2.419 166 K HA 0.179 4.499 4.320 -0.001 0.000 0.282 166 K C -0.008 176.597 176.600 0.008 0.000 1.056 166 K CA 0.448 56.731 56.287 -0.007 0.000 1.035 166 K CB 0.042 32.529 32.500 -0.022 0.000 0.921 166 K HN 0.639 nan 8.250 nan 0.000 0.472 167 T N 2.119 116.674 114.554 0.003 0.000 2.930 167 T HA 0.680 5.029 4.350 -0.001 0.000 0.290 167 T C -2.253 172.437 174.700 -0.016 0.000 1.052 167 T CA -1.791 60.315 62.100 0.010 0.000 1.017 167 T CB 1.514 70.392 68.868 0.018 0.000 1.137 167 T HN 0.227 nan 8.240 nan 0.000 0.511 168 P HA 0.397 nan 4.420 nan 0.000 0.279 168 P C -0.639 176.651 177.300 -0.016 0.000 1.282 168 P CA -0.983 62.115 63.100 -0.003 0.000 0.788 168 P CB 0.158 31.848 31.700 -0.018 0.000 1.139 169 F N 0.729 120.594 119.950 -0.141 0.000 2.608 169 F HA 0.309 4.836 4.527 -0.001 0.000 0.380 169 F C 0.264 175.897 175.800 -0.279 0.000 1.083 169 F CA 0.604 58.457 58.000 -0.245 0.000 1.266 169 F CB 0.021 38.692 39.000 -0.549 0.000 1.076 169 F HN 0.158 nan 8.300 nan 0.000 0.574 170 S N 5.389 120.354 115.700 -1.224 0.000 2.572 170 S HA 0.404 4.873 4.470 -0.001 0.000 0.274 170 S C 0.485 174.372 174.600 -1.187 0.000 1.150 170 S CA -0.335 57.197 58.200 -1.112 0.000 0.944 170 S CB 1.105 64.009 63.200 -0.493 0.000 1.071 170 S HN 1.142 nan 8.310 nan 0.000 0.479 171 V N 3.134 122.360 119.914 -1.147 0.000 2.688 171 V HA -0.009 4.110 4.120 -0.001 0.000 0.256 171 V C 1.478 177.422 176.094 -0.251 0.000 1.084 171 V CA 2.207 64.028 62.300 -0.799 0.000 1.103 171 V CB -1.088 30.402 31.823 -0.554 0.000 0.688 171 V HN 0.723 nan 8.190 nan 0.000 0.480 172 S N -0.342 115.223 115.700 -0.225 0.000 2.524 172 S HA 0.127 4.596 4.470 -0.001 0.000 0.216 172 S C 0.603 175.182 174.600 -0.034 0.000 0.987 172 S CA 0.474 58.628 58.200 -0.077 0.000 0.909 172 S CB -0.171 62.972 63.200 -0.095 0.000 0.781 172 S HN 0.730 nan 8.310 nan 0.000 0.521 173 D N 1.228 121.591 120.400 -0.061 0.000 2.454 173 D HA 0.585 5.225 4.640 -0.001 0.000 0.225 173 D C 0.607 176.874 176.300 -0.055 0.000 1.081 173 D CA -0.358 53.609 54.000 -0.055 0.000 0.864 173 D CB 1.066 41.806 40.800 -0.099 0.000 1.040 173 D HN 0.051 nan 8.370 nan 0.000 0.517 174 A N 3.445 126.215 122.820 -0.084 0.000 2.172 174 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 174 A C 1.189 178.501 177.584 -0.454 0.000 1.154 174 A CA 0.964 52.834 52.037 -0.277 0.000 0.701 174 A CB -0.092 18.859 19.000 -0.082 0.000 0.789 174 A HN 0.574 nan 8.150 nan 0.000 0.465 175 D N -0.959 119.295 120.400 -0.245 0.000 2.388 175 D HA 0.021 4.661 4.640 -0.001 0.000 0.221 175 D C 1.129 177.354 176.300 -0.124 0.000 1.133 175 D CA 0.759 54.650 54.000 -0.181 0.000 0.831 175 D CB -0.493 40.251 40.800 -0.092 0.000 0.962 175 D HN 0.353 nan 8.370 nan 0.000 0.502 176 S N -1.038 114.587 115.700 -0.124 0.000 2.556 176 S HA 0.154 4.624 4.470 -0.001 0.000 0.216 176 S C 0.207 174.972 174.600 0.275 0.000 0.970 176 S CA -0.577 57.658 58.200 0.059 0.000 0.912 176 S CB -0.672 62.559 63.200 0.052 0.000 0.790 176 S HN 0.434 nan 8.310 nan 0.000 0.504 177 Y N -1.095 119.356 120.300 0.252 0.000 2.609 177 Y HA 0.739 5.288 4.550 -0.001 0.000 0.342 177 Y C 0.227 176.299 175.900 0.287 0.000 1.058 177 Y CA -1.441 56.855 58.100 0.327 0.000 1.055 177 Y CB 0.223 38.986 38.460 0.506 0.000 1.292 177 Y HN -0.188 nan 8.280 nan 0.000 0.476 178 N N 0.144 119.165 118.700 0.536 0.000 2.405 178 N HA 0.131 4.871 4.740 -0.001 0.000 0.175 178 N C -0.776 175.001 175.510 0.445 0.000 1.051 178 N CA 0.401 53.708 53.050 0.427 0.000 0.899 178 N CB 0.353 39.171 38.487 0.551 0.000 1.000 178 N HN 0.514 nan 8.380 nan 0.000 0.451 179 K N 0.001 120.782 120.400 0.637 0.000 2.598 179 K HA 0.301 4.620 4.320 -0.001 0.000 0.271 179 K C -2.064 174.854 176.600 0.529 0.000 0.947 179 K CA -0.700 55.874 56.287 0.479 0.000 0.854 179 K CB 1.372 33.995 32.500 0.205 0.000 1.401 179 K HN -0.117 nan 8.250 nan 0.000 0.415 180 K N 1.890 122.482 120.400 0.320 0.000 2.378 180 K HA 0.805 5.124 4.320 -0.001 0.000 0.252 180 K C -0.861 175.761 176.600 0.035 0.000 0.931 180 K CA -0.737 55.544 56.287 -0.010 0.000 0.794 180 K CB 1.761 34.165 32.500 -0.160 0.000 1.181 180 K HN 0.705 nan 8.250 nan 0.000 0.425 181 G N 0.997 109.798 108.800 0.002 0.000 2.730 181 G HA2 0.608 4.568 3.960 -0.001 0.000 0.289 181 G HA3 0.608 4.568 3.960 -0.001 0.000 0.289 181 G C -1.347 173.540 174.900 -0.022 0.000 1.341 181 G CA -0.523 44.604 45.100 0.045 0.000 0.932 181 G HN 0.480 nan 8.290 nan 0.000 0.481 182 T N -0.709 113.848 114.554 0.005 0.000 2.893 182 T HA 0.623 4.972 4.350 -0.001 0.000 0.293 182 T C -1.344 173.353 174.700 -0.005 0.000 1.027 182 T CA -0.486 61.608 62.100 -0.010 0.000 0.988 182 T CB 1.904 70.764 68.868 -0.013 0.000 1.043 182 T HN 0.891 nan 8.240 nan 0.000 0.461 183 V N 2.395 122.295 119.914 -0.024 0.000 2.668 183 V HA 0.594 4.714 4.120 -0.001 0.000 0.304 183 V C -0.714 175.312 176.094 -0.114 0.000 1.071 183 V CA -0.334 61.929 62.300 -0.062 0.000 0.894 183 V CB 2.204 33.982 31.823 -0.074 0.000 1.008 183 V HN 0.966 nan 8.190 nan 0.000 0.425 184 T N 6.782 121.252 114.554 -0.139 0.000 2.743 184 T HA 0.553 4.903 4.350 -0.001 0.000 0.293 184 T C -0.092 174.375 174.700 -0.389 0.000 0.945 184 T CA 0.080 62.038 62.100 -0.236 0.000 1.030 184 T CB 0.950 69.703 68.868 -0.192 0.000 0.912 184 T HN 1.050 nan 8.240 nan 0.000 0.483 185 V N 2.155 121.771 119.914 -0.496 0.000 3.177 185 V HA 0.806 4.925 4.120 -0.001 0.000 0.319 185 V C -1.503 174.142 176.094 -0.748 0.000 1.125 185 V CA -1.117 60.845 62.300 -0.564 0.000 1.029 185 V CB 1.371 32.802 31.823 -0.653 0.000 1.119 185 V HN 0.737 nan 8.190 nan 0.000 0.452 186 Y N 0.157 120.363 120.300 -0.155 0.000 2.499 186 Y HA 0.651 5.201 4.550 -0.001 0.000 0.347 186 Y C -0.138 175.681 175.900 -0.135 0.000 0.987 186 Y CA -0.747 57.310 58.100 -0.071 0.000 1.044 186 Y CB 1.653 40.069 38.460 -0.073 0.000 1.245 186 Y HN 0.971 nan 8.280 nan 0.000 0.461 187 D N -1.329 119.114 120.400 0.071 0.000 2.478 187 D HA 0.237 4.877 4.640 -0.001 0.000 0.263 187 D C 0.483 176.807 176.300 0.040 0.000 1.153 187 D CA -0.709 53.298 54.000 0.012 0.000 1.038 187 D CB 0.692 41.527 40.800 0.058 0.000 1.120 187 D HN 0.367 nan 8.370 nan 0.000 0.564 188 S N -1.309 114.399 115.700 0.013 0.000 2.481 188 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 188 S C 1.503 176.112 174.600 0.015 0.000 0.996 188 S CA 0.402 58.598 58.200 -0.006 0.000 0.942 188 S CB -0.330 62.860 63.200 -0.016 0.000 0.768 188 S HN 0.476 nan 8.310 nan 0.000 0.520 189 Q N 0.385 120.213 119.800 0.046 0.000 2.378 189 Q HA 0.092 4.431 4.340 -0.001 0.000 0.205 189 Q C 1.388 177.429 176.000 0.068 0.000 0.954 189 Q CA 0.640 56.474 55.803 0.052 0.000 0.901 189 Q CB 0.033 28.807 28.738 0.061 0.000 0.981 189 Q HN 0.741 nan 8.270 nan 0.000 0.483 190 G N 1.447 110.307 108.800 0.101 0.000 2.157 190 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.239 190 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.239 190 G C -0.078 174.972 174.900 0.250 0.000 0.982 190 G CA -0.124 45.063 45.100 0.145 0.000 0.650 190 G HN 0.241 nan 8.290 nan 0.000 0.527 191 N N 1.020 119.849 118.700 0.215 0.000 2.492 191 N HA 0.460 5.199 4.740 -0.001 0.000 0.260 191 N C 0.569 176.227 175.510 0.247 0.000 1.215 191 N CA 0.833 53.989 53.050 0.177 0.000 0.923 191 N CB 1.150 39.686 38.487 0.082 0.000 1.092 191 N HN 0.738 nan 8.380 nan 0.000 0.448 192 A N 2.719 125.603 122.820 0.107 0.000 2.366 192 A HA 0.228 4.548 4.320 -0.001 0.000 0.272 192 A C -0.335 177.190 177.584 -0.099 0.000 1.135 192 A CA -0.403 51.563 52.037 -0.117 0.000 0.804 192 A CB 0.144 19.078 19.000 -0.110 0.000 1.064 192 A HN 0.696 nan 8.150 nan 0.000 0.499 193 H N 2.316 121.223 119.070 -0.272 0.000 2.551 193 H HA 0.175 4.731 4.556 -0.001 0.000 0.321 193 H C -1.139 174.078 175.328 -0.184 0.000 1.028 193 H CA -0.890 55.056 56.048 -0.171 0.000 1.215 193 H CB 1.445 31.136 29.762 -0.119 0.000 1.414 193 H HN 0.633 nan 8.280 nan 0.000 0.480 194 D N 4.617 124.995 120.400 -0.037 0.000 2.402 194 D HA 0.074 4.714 4.640 -0.001 0.000 0.235 194 D C 0.352 176.650 176.300 -0.003 0.000 1.226 194 D CA -0.186 53.790 54.000 -0.040 0.000 0.918 194 D CB 0.664 41.447 40.800 -0.030 0.000 1.043 194 D HN 0.294 nan 8.370 nan 0.000 0.506 195 M N 1.942 121.543 119.600 0.001 0.000 2.108 195 M HA 0.145 4.624 4.480 -0.001 0.000 0.347 195 M C 0.224 176.551 176.300 0.045 0.000 1.326 195 M CA -0.184 55.148 55.300 0.054 0.000 1.126 195 M CB -0.411 32.248 32.600 0.099 0.000 1.606 195 M HN 0.038 nan 8.290 nan 0.000 0.462 196 N N 1.677 120.420 118.700 0.072 0.000 2.499 196 N HA 0.515 5.254 4.740 -0.001 0.000 0.281 196 N C -1.000 174.495 175.510 -0.024 0.000 1.098 196 N CA -0.534 52.505 53.050 -0.019 0.000 0.979 196 N CB 1.716 40.218 38.487 0.025 0.000 1.121 196 N HN 0.327 nan 8.380 nan 0.000 0.466 197 V N 2.993 122.774 119.914 -0.221 0.000 2.483 197 V HA 0.345 4.465 4.120 -0.001 0.000 0.297 197 V C -1.173 174.691 176.094 -0.383 0.000 1.027 197 V CA -0.735 61.475 62.300 -0.149 0.000 0.855 197 V CB 0.406 32.231 31.823 0.004 0.000 0.995 197 V HN 0.568 nan 8.190 nan 0.000 0.424 198 Y N 3.894 124.073 120.300 -0.201 0.000 2.364 198 Y HA 0.705 5.255 4.550 -0.001 0.000 0.340 198 Y C -0.490 175.225 175.900 -0.309 0.000 0.975 198 Y CA -0.905 57.088 58.100 -0.179 0.000 1.089 198 Y CB 1.860 40.199 38.460 -0.201 0.000 1.192 198 Y HN 0.523 nan 8.280 nan 0.000 0.454 199 F N 2.373 122.471 119.950 0.248 0.000 2.426 199 F HA 0.623 5.149 4.527 -0.001 0.000 0.348 199 F C -0.530 175.516 175.800 0.410 0.000 1.124 199 F CA -1.137 57.031 58.000 0.279 0.000 1.008 199 F CB 1.364 40.494 39.000 0.218 0.000 1.139 199 F HN 0.057 nan 8.300 nan 0.000 0.452 200 V N 3.747 123.944 119.914 0.471 0.000 2.409 200 V HA 0.259 4.379 4.120 -0.001 0.000 0.290 200 V C -0.081 176.125 176.094 0.186 0.000 1.017 200 V CA -1.364 61.140 62.300 0.340 0.000 0.841 200 V CB 1.521 33.487 31.823 0.238 0.000 1.003 200 V HN 0.641 nan 8.190 nan 0.000 0.426 201 K N 2.639 122.995 120.400 -0.073 0.000 2.416 201 K HA 0.121 4.440 4.320 -0.001 0.000 0.283 201 K C 1.184 177.605 176.600 -0.298 0.000 1.037 201 K CA 0.664 56.570 56.287 -0.635 0.000 0.995 201 K CB 0.896 32.754 32.500 -1.070 0.000 0.938 201 K HN 0.906 nan 8.250 nan 0.000 0.475 202 T N 1.148 115.545 114.554 -0.261 0.000 3.042 202 T HA 0.067 4.416 4.350 -0.001 0.000 0.245 202 T C 0.210 174.830 174.700 -0.133 0.000 1.029 202 T CA 0.200 62.224 62.100 -0.126 0.000 1.120 202 T CB -0.024 68.805 68.868 -0.065 0.000 0.917 202 T HN 0.738 nan 8.240 nan 0.000 0.467 203 K N -0.203 120.088 120.400 -0.182 0.000 2.670 203 K HA 0.406 4.726 4.320 -0.001 0.000 0.289 203 K C -2.104 174.400 176.600 -0.161 0.000 1.045 203 K CA -1.084 55.121 56.287 -0.137 0.000 0.834 203 K CB -0.057 32.398 32.500 -0.074 0.000 1.531 203 K HN -0.244 nan 8.250 nan 0.000 0.376 204 D N 1.733 122.079 120.400 -0.091 0.000 2.531 204 D HA 0.030 4.669 4.640 -0.001 0.000 0.239 204 D C -0.085 176.212 176.300 -0.004 0.000 1.144 204 D CA 1.073 55.042 54.000 -0.050 0.000 0.869 204 D CB -0.149 40.644 40.800 -0.012 0.000 1.160 204 D HN 0.654 nan 8.370 nan 0.000 0.484 205 N N 1.141 119.876 118.700 0.058 0.000 2.828 205 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 205 N C -0.680 175.024 175.510 0.324 0.000 1.044 205 N CA 1.016 54.215 53.050 0.247 0.000 0.851 205 N CB -0.801 37.810 38.487 0.206 0.000 1.136 205 N HN 0.641 nan 8.380 nan 0.000 0.572 206 E N -0.983 119.274 120.200 0.096 0.000 2.272 206 E HA 0.464 4.813 4.350 -0.001 0.000 0.269 206 E C -0.928 175.645 176.600 -0.045 0.000 0.877 206 E CA -0.531 55.944 56.400 0.125 0.000 0.755 206 E CB 1.171 30.887 29.700 0.026 0.000 1.192 206 E HN 0.099 nan 8.360 nan 0.000 0.422 207 W N 1.365 122.726 121.300 0.102 0.000 2.756 207 W HA 0.496 5.156 4.660 -0.001 0.000 0.333 207 W C -0.331 176.187 176.519 -0.002 0.000 1.025 207 W CA -0.567 56.843 57.345 0.109 0.000 1.246 207 W CB 1.525 31.124 29.460 0.231 0.000 1.358 207 W HN 0.531 nan 8.180 nan 0.000 0.444 208 A N 2.277 125.171 122.820 0.123 0.000 2.388 208 A HA 0.716 5.035 4.320 -0.001 0.000 0.257 208 A C -0.688 176.789 177.584 -0.177 0.000 1.095 208 A CA -0.330 51.650 52.037 -0.095 0.000 0.791 208 A CB 0.514 19.417 19.000 -0.161 0.000 1.029 208 A HN 0.488 nan 8.150 nan 0.000 0.489 209 V N 3.013 122.677 119.914 -0.415 0.000 2.444 209 V HA 0.369 4.488 4.120 -0.001 0.000 0.294 209 V C -1.197 174.581 176.094 -0.527 0.000 1.022 209 V CA -0.324 61.685 62.300 -0.484 0.000 0.850 209 V CB 0.716 32.218 31.823 -0.534 0.000 0.992 209 V HN 0.773 nan 8.190 nan 0.000 0.426 210 Y N 2.248 122.374 120.300 -0.291 0.000 2.420 210 Y HA 0.719 5.268 4.550 -0.001 0.000 0.334 210 Y C 0.818 176.741 175.900 0.038 0.000 1.094 210 Y CA -0.636 57.375 58.100 -0.148 0.000 1.126 210 Y CB 2.262 40.522 38.460 -0.333 0.000 1.217 210 Y HN 0.710 nan 8.280 nan 0.000 0.462 211 T N -1.172 113.536 114.554 0.256 0.000 2.907 211 T HA 0.656 5.005 4.350 -0.001 0.000 0.292 211 T C -1.644 173.275 174.700 0.367 0.000 1.043 211 T CA -0.791 61.471 62.100 0.269 0.000 1.003 211 T CB 2.095 71.054 68.868 0.151 0.000 1.084 211 T HN 0.727 nan 8.240 nan 0.000 0.483 212 H N 0.016 119.220 119.070 0.224 0.000 3.129 212 H HA 0.409 4.965 4.556 -0.001 0.000 0.342 212 H C -2.001 173.425 175.328 0.163 0.000 1.092 212 H CA -0.473 55.692 56.048 0.195 0.000 1.310 212 H CB 1.779 31.679 29.762 0.231 0.000 1.932 212 H HN 0.699 nan 8.280 nan 0.000 0.507 213 D N 2.531 122.709 120.400 -0.369 0.000 2.393 213 D HA 0.070 4.709 4.640 -0.001 0.000 0.232 213 D C 0.780 176.843 176.300 -0.395 0.000 1.192 213 D CA 0.432 54.296 54.000 -0.228 0.000 0.882 213 D CB 0.732 41.492 40.800 -0.066 0.000 1.038 213 D HN 0.556 nan 8.370 nan 0.000 0.499 214 S N 1.572 117.177 115.700 -0.159 0.000 2.555 214 S HA -0.062 4.408 4.470 -0.001 0.000 0.230 214 S C 1.451 176.020 174.600 -0.051 0.000 0.978 214 S CA 0.178 58.351 58.200 -0.044 0.000 0.934 214 S CB 0.161 63.400 63.200 0.066 0.000 0.766 214 S HN 0.216 nan 8.310 nan 0.000 0.533 215 S N 1.208 116.853 115.700 -0.092 0.000 2.575 215 S HA 0.186 4.656 4.470 -0.001 0.000 0.215 215 S C -0.041 174.480 174.600 -0.131 0.000 0.966 215 S CA -0.116 58.015 58.200 -0.115 0.000 0.911 215 S CB -0.034 63.057 63.200 -0.183 0.000 0.780 215 S HN 0.620 nan 8.310 nan 0.000 0.514 216 D N 1.714 122.048 120.400 -0.110 0.000 2.461 216 D HA 0.287 4.926 4.640 -0.001 0.000 0.240 216 D C -1.735 174.550 176.300 -0.025 0.000 1.094 216 D CA -2.271 51.686 54.000 -0.072 0.000 0.868 216 D CB 1.523 42.293 40.800 -0.050 0.000 1.062 216 D HN -0.041 nan 8.370 nan 0.000 0.530 217 P HA -0.075 nan 4.420 nan 0.000 0.222 217 P C 0.851 178.174 177.300 0.039 0.000 1.147 217 P CA 0.517 63.631 63.100 0.024 0.000 0.790 217 P CB 0.267 31.975 31.700 0.013 0.000 0.780 218 A N -0.450 122.388 122.820 0.029 0.000 2.238 218 A HA 0.390 4.709 4.320 -0.001 0.000 0.208 218 A C 1.325 178.944 177.584 0.059 0.000 1.177 218 A CA 0.217 52.277 52.037 0.038 0.000 0.804 218 A CB -0.812 18.204 19.000 0.026 0.000 0.823 218 A HN 0.260 nan 8.150 nan 0.000 0.482 219 A N 1.201 124.067 122.820 0.078 0.000 2.450 219 A HA 0.472 4.792 4.320 -0.001 0.000 0.255 219 A C 0.899 178.608 177.584 0.209 0.000 1.096 219 A CA 0.352 52.464 52.037 0.125 0.000 0.778 219 A CB -0.448 18.586 19.000 0.057 0.000 1.031 219 A HN 0.726 nan 8.150 nan 0.000 0.494 220 T N 0.884 115.531 114.554 0.155 0.000 2.930 220 T HA 0.489 4.838 4.350 -0.001 0.000 0.306 220 T C 0.474 175.238 174.700 0.107 0.000 1.045 220 T CA -0.101 62.064 62.100 0.108 0.000 1.134 220 T CB 0.688 69.599 68.868 0.071 0.000 0.961 220 T HN 1.460 nan 8.240 nan 0.000 0.545 221 A N 4.941 127.746 122.820 -0.025 0.000 2.511 221 A HA 0.459 4.778 4.320 -0.001 0.000 0.242 221 A C -1.709 175.829 177.584 -0.077 0.000 1.069 221 A CA -1.365 50.554 52.037 -0.196 0.000 0.763 221 A CB -0.604 18.268 19.000 -0.214 0.000 1.001 221 A HN 0.807 nan 8.150 nan 0.000 0.498 222 P HA 0.142 nan 4.420 nan 0.000 0.276 222 P C 0.485 177.885 177.300 0.168 0.000 1.264 222 P CA 0.160 63.349 63.100 0.149 0.000 0.769 222 P CB 0.743 32.622 31.700 0.300 0.000 0.840 223 T N -1.071 113.590 114.554 0.177 0.000 3.010 223 T HA 0.125 4.474 4.350 -0.001 0.000 0.257 223 T C 0.594 175.472 174.700 0.297 0.000 1.020 223 T CA 0.094 62.302 62.100 0.180 0.000 0.938 223 T CB -0.022 68.895 68.868 0.082 0.000 1.049 223 T HN 0.433 nan 8.240 nan 0.000 0.522 224 T N 1.343 116.071 114.554 0.290 0.000 2.861 224 T HA 0.709 5.058 4.350 -0.001 0.000 0.287 224 T C -0.379 174.333 174.700 0.020 0.000 1.003 224 T CA -0.439 61.765 62.100 0.174 0.000 0.977 224 T CB 1.290 70.200 68.868 0.070 0.000 0.996 224 T HN 0.471 nan 8.240 nan 0.000 0.448 225 A N 3.286 125.913 122.820 -0.320 0.000 2.425 225 A HA 0.487 4.807 4.320 -0.001 0.000 0.249 225 A C 1.442 178.830 177.584 -0.326 0.000 1.084 225 A CA -0.129 51.470 52.037 -0.731 0.000 0.781 225 A CB 0.042 18.581 19.000 -0.768 0.000 1.019 225 A HN 0.947 nan 8.150 nan 0.000 0.490 226 S N -0.079 115.453 115.700 -0.281 0.000 2.395 226 S HA 0.079 4.549 4.470 -0.001 0.000 0.225 226 S C 0.969 175.489 174.600 -0.134 0.000 1.027 226 S CA 1.454 59.568 58.200 -0.143 0.000 0.965 226 S CB -0.067 63.084 63.200 -0.081 0.000 0.812 226 S HN 0.994 nan 8.310 nan 0.000 0.482 227 T N -0.132 114.311 114.554 -0.185 0.000 2.739 227 T HA 0.448 4.798 4.350 -0.001 0.000 0.303 227 T C -1.890 172.691 174.700 -0.199 0.000 1.389 227 T CA -0.494 61.516 62.100 -0.150 0.000 1.001 227 T CB 1.865 70.688 68.868 -0.075 0.000 1.436 227 T HN -0.056 nan 8.240 nan 0.000 0.500 228 T N 2.661 117.128 114.554 -0.145 0.000 2.840 228 T HA 0.547 4.897 4.350 -0.001 0.000 0.287 228 T C -0.576 174.061 174.700 -0.105 0.000 0.991 228 T CA -0.502 61.530 62.100 -0.114 0.000 0.964 228 T CB 0.573 69.392 68.868 -0.082 0.000 0.954 228 T HN 0.443 nan 8.240 nan 0.000 0.438 229 L N 3.935 125.107 121.223 -0.084 0.000 2.319 229 L HA 0.457 4.796 4.340 -0.001 0.000 0.280 229 L C 0.448 177.252 176.870 -0.111 0.000 1.099 229 L CA -0.331 54.402 54.840 -0.180 0.000 0.828 229 L CB 0.450 42.396 42.059 -0.187 0.000 1.150 229 L HN 0.380 nan 8.230 nan 0.000 0.442 230 K N 4.184 124.423 120.400 -0.268 0.000 2.323 230 K HA 0.566 4.885 4.320 -0.001 0.000 0.259 230 K C -1.253 175.169 176.600 -0.297 0.000 0.947 230 K CA -0.478 55.734 56.287 -0.125 0.000 0.819 230 K CB 1.901 34.365 32.500 -0.059 0.000 1.109 230 K HN 0.193 nan 8.250 nan 0.000 0.429 231 F N 1.875 121.887 119.950 0.104 0.000 2.480 231 F HA 0.235 4.762 4.527 -0.001 0.000 0.329 231 F C 0.905 176.743 175.800 0.064 0.000 1.091 231 F CA -0.970 57.078 58.000 0.080 0.000 0.972 231 F CB 1.130 40.190 39.000 0.099 0.000 1.150 231 F HN 0.569 nan 8.300 nan 0.000 0.467 232 N N 0.549 119.374 118.700 0.210 0.000 2.322 232 N HA 0.056 4.795 4.740 -0.001 0.000 0.270 232 N C 0.532 176.122 175.510 0.133 0.000 1.286 232 N CA -0.285 52.845 53.050 0.133 0.000 0.948 232 N CB 0.202 38.740 38.487 0.085 0.000 1.164 232 N HN 0.693 nan 8.380 nan 0.000 0.551 233 E N -1.148 119.105 120.200 0.087 0.000 2.209 233 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 233 E C 0.358 176.996 176.600 0.063 0.000 0.993 233 E CA 0.966 57.407 56.400 0.069 0.000 0.819 233 E CB -0.142 29.586 29.700 0.048 0.000 0.745 233 E HN 0.480 nan 8.360 nan 0.000 0.477 234 N N -0.624 118.116 118.700 0.067 0.000 2.398 234 N HA 0.001 4.740 4.740 -0.001 0.000 0.188 234 N C 0.889 176.437 175.510 0.064 0.000 1.122 234 N CA 0.911 53.994 53.050 0.055 0.000 0.866 234 N CB 1.157 39.673 38.487 0.049 0.000 0.970 234 N HN 0.264 nan 8.380 nan 0.000 0.462 235 G N 0.785 109.646 108.800 0.102 0.000 2.141 235 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.242 235 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.242 235 G C 0.028 175.054 174.900 0.211 0.000 0.982 235 G CA -0.246 44.910 45.100 0.093 0.000 0.662 235 G HN 0.301 nan 8.290 nan 0.000 0.527 236 I N 0.570 121.278 120.570 0.230 0.000 2.472 236 I HA 0.387 4.557 4.170 -0.001 0.000 0.290 236 I C 0.825 177.098 176.117 0.261 0.000 1.016 236 I CA -1.093 60.343 61.300 0.227 0.000 1.348 236 I CB 1.251 39.321 38.000 0.116 0.000 1.417 236 I HN 0.091 nan 8.210 nan 0.000 0.521 237 L N 6.337 127.664 121.223 0.173 0.000 2.462 237 L HA 0.029 4.369 4.340 -0.001 0.000 0.272 237 L C 0.903 177.711 176.870 -0.104 0.000 1.166 237 L CA 0.946 55.691 54.840 -0.158 0.000 0.880 237 L CB 0.200 42.176 42.059 -0.138 0.000 1.142 237 L HN 0.724 nan 8.230 nan 0.000 0.473 238 E N 1.975 122.080 120.200 -0.159 0.000 2.330 238 E HA 0.161 4.510 4.350 -0.001 0.000 0.200 238 E C -0.291 176.260 176.600 -0.082 0.000 0.922 238 E CA 0.550 56.905 56.400 -0.075 0.000 0.935 238 E CB 0.516 30.191 29.700 -0.041 0.000 0.917 238 E HN 0.764 nan 8.360 nan 0.000 0.491 239 S N -2.448 113.174 115.700 -0.130 0.000 2.588 239 S HA 0.549 5.018 4.470 -0.001 0.000 0.269 239 S C 0.496 175.022 174.600 -0.123 0.000 1.157 239 S CA -0.324 57.818 58.200 -0.097 0.000 0.824 239 S CB 1.220 64.380 63.200 -0.066 0.000 1.126 239 S HN 0.442 nan 8.310 nan 0.000 0.464 240 G N 0.047 108.803 108.800 -0.073 0.000 2.157 240 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.248 240 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.248 240 G C 0.930 175.823 174.900 -0.011 0.000 0.979 240 G CA 0.317 45.379 45.100 -0.063 0.000 0.650 240 G HN 1.797 nan 8.290 nan 0.000 0.529 241 G N -0.919 107.895 108.800 0.023 0.000 2.744 241 G HA2 0.380 4.339 3.960 -0.001 0.000 0.211 241 G HA3 0.380 4.339 3.960 -0.001 0.000 0.211 241 G C 0.507 175.546 174.900 0.232 0.000 1.143 241 G CA 1.505 46.699 45.100 0.155 0.000 0.788 241 G HN 0.810 nan 8.290 nan 0.000 0.534 242 T N -0.495 114.136 114.554 0.128 0.000 2.928 242 T HA 0.521 4.871 4.350 -0.001 0.000 0.296 242 T C -1.519 173.210 174.700 0.049 0.000 1.000 242 T CA -0.395 61.750 62.100 0.075 0.000 0.989 242 T CB 2.613 71.498 68.868 0.028 0.000 1.005 242 T HN 0.046 nan 8.240 nan 0.000 0.442 243 V N 3.862 123.792 119.914 0.026 0.000 2.891 243 V HA 0.471 4.590 4.120 -0.001 0.000 0.304 243 V C -1.273 174.762 176.094 -0.097 0.000 1.171 243 V CA -0.936 61.355 62.300 -0.016 0.000 0.943 243 V CB 2.110 33.945 31.823 0.019 0.000 1.037 243 V HN 0.942 nan 8.190 nan 0.000 0.427 244 N N 6.582 125.208 118.700 -0.123 0.000 2.497 244 N HA 0.488 5.227 4.740 -0.001 0.000 0.271 244 N C -0.839 174.493 175.510 -0.296 0.000 1.142 244 N CA -0.340 52.585 53.050 -0.208 0.000 0.965 244 N CB 0.754 39.155 38.487 -0.144 0.000 1.077 244 N HN 0.471 nan 8.380 nan 0.000 0.462 245 I N 1.670 121.899 120.570 -0.567 0.000 2.474 245 I HA 0.264 4.433 4.170 -0.001 0.000 0.294 245 I C 0.111 175.892 176.117 -0.560 0.000 1.005 245 I CA -0.423 60.509 61.300 -0.613 0.000 1.113 245 I CB 1.682 39.128 38.000 -0.922 0.000 1.289 245 I HN 0.400 nan 8.210 nan 0.000 0.436 246 T N 4.328 118.723 114.554 -0.265 0.000 2.779 246 T HA 0.383 4.733 4.350 -0.001 0.000 0.280 246 T C 0.609 175.280 174.700 -0.048 0.000 0.987 246 T CA -0.470 61.549 62.100 -0.135 0.000 0.966 246 T CB 1.286 70.107 68.868 -0.078 0.000 0.933 246 T HN 0.781 nan 8.240 nan 0.000 0.442 247 T N 1.492 116.050 114.554 0.007 0.000 2.667 247 T HA 0.486 4.835 4.350 -0.001 0.000 0.305 247 T C 1.208 175.949 174.700 0.069 0.000 1.022 247 T CA -0.431 61.698 62.100 0.049 0.000 0.995 247 T CB 0.292 69.109 68.868 -0.085 0.000 1.026 247 T HN 0.575 nan 8.240 nan 0.000 0.527 248 G N -0.104 108.777 108.800 0.135 0.000 2.489 248 G HA2 0.507 4.467 3.960 -0.001 0.000 0.271 248 G HA3 0.507 4.467 3.960 -0.001 0.000 0.271 248 G C -0.026 174.994 174.900 0.200 0.000 1.427 248 G CA -0.155 45.018 45.100 0.122 0.000 1.057 248 G HN 1.200 nan 8.290 nan 0.000 0.532 249 T N -2.497 112.134 114.554 0.129 0.000 2.887 249 T HA 0.697 5.046 4.350 -0.001 0.000 0.288 249 T C -0.521 174.198 174.700 0.031 0.000 1.021 249 T CA -0.656 61.520 62.100 0.127 0.000 1.000 249 T CB 1.796 70.708 68.868 0.072 0.000 1.034 249 T HN 0.334 nan 8.240 nan 0.000 0.467 250 I N 2.264 122.838 120.570 0.007 0.000 2.466 250 I HA 0.412 4.581 4.170 -0.001 0.000 0.289 250 I C 0.681 176.789 176.117 -0.015 0.000 1.026 250 I CA -0.853 60.407 61.300 -0.067 0.000 1.078 250 I CB 1.770 39.657 38.000 -0.187 0.000 1.249 250 I HN 0.968 nan 8.210 nan 0.000 0.429 251 N N 4.778 123.469 118.700 -0.014 0.000 2.716 251 N HA -0.219 4.520 4.740 -0.001 0.000 0.250 251 N C 0.892 176.409 175.510 0.012 0.000 1.033 251 N CA 0.773 53.823 53.050 -0.000 0.000 0.727 251 N CB -0.274 38.213 38.487 -0.001 0.000 0.950 251 N HN 1.214 nan 8.380 nan 0.000 0.541 252 G N -1.834 106.975 108.800 0.016 0.000 2.153 252 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.252 252 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.252 252 G C 0.138 175.055 174.900 0.028 0.000 0.994 252 G CA 0.859 45.971 45.100 0.020 0.000 0.698 252 G HN 1.015 nan 8.290 nan 0.000 0.521 253 A N 0.010 122.854 122.820 0.040 0.000 2.295 253 A HA 0.877 5.197 4.320 -0.001 0.000 0.318 253 A C 0.816 178.438 177.584 0.064 0.000 1.134 253 A CA 0.646 52.714 52.037 0.052 0.000 0.827 253 A CB 0.623 19.664 19.000 0.068 0.000 1.136 253 A HN 1.607 nan 8.150 nan 0.000 0.493 254 T N 0.200 114.784 114.554 0.050 0.000 2.926 254 T HA 0.523 4.872 4.350 -0.001 0.000 0.307 254 T C 0.560 175.289 174.700 0.049 0.000 1.059 254 T CA 0.004 62.128 62.100 0.041 0.000 1.122 254 T CB 0.653 69.534 68.868 0.022 0.000 0.972 254 T HN 1.435 nan 8.240 nan 0.000 0.545 255 A N 1.740 124.582 122.820 0.036 0.000 2.386 255 A HA 0.622 4.941 4.320 -0.001 0.000 0.246 255 A C 0.772 178.328 177.584 -0.048 0.000 1.089 255 A CA -0.357 51.682 52.037 0.003 0.000 0.790 255 A CB -0.500 18.508 19.000 0.012 0.000 1.042 255 A HN 1.450 nan 8.150 nan 0.000 0.497 256 A N 0.504 123.249 122.820 -0.126 0.000 2.310 256 A HA 0.634 4.954 4.320 -0.001 0.000 0.299 256 A C 0.171 177.788 177.584 0.054 0.000 1.147 256 A CA -0.182 51.829 52.037 -0.042 0.000 0.818 256 A CB 0.297 19.243 19.000 -0.091 0.000 1.096 256 A HN 0.804 nan 8.150 nan 0.000 0.495 257 T N 2.697 117.293 114.554 0.071 0.000 2.809 257 T HA 0.615 4.964 4.350 -0.001 0.000 0.284 257 T C -0.953 173.799 174.700 0.087 0.000 0.992 257 T CA -0.016 62.090 62.100 0.011 0.000 0.957 257 T CB 0.115 68.962 68.868 -0.035 0.000 0.942 257 T HN 0.668 nan 8.240 nan 0.000 0.439 258 F N 0.017 119.927 119.950 -0.066 0.000 2.613 258 F HA 0.793 5.320 4.527 -0.001 0.000 0.310 258 F C -0.181 175.584 175.800 -0.058 0.000 1.085 258 F CA -1.310 56.651 58.000 -0.065 0.000 0.945 258 F CB 1.284 40.239 39.000 -0.076 0.000 1.298 258 F HN 0.356 nan 8.300 nan 0.000 0.455 259 S N 2.593 118.336 115.700 0.072 0.000 2.474 259 S HA 0.491 4.961 4.470 -0.001 0.000 0.276 259 S C -0.845 173.816 174.600 0.101 0.000 1.227 259 S CA -0.475 57.727 58.200 0.004 0.000 1.050 259 S CB 0.205 63.410 63.200 0.009 0.000 0.939 259 S HN 0.696 nan 8.310 nan 0.000 0.490 260 L N 5.673 126.894 121.223 -0.003 0.000 2.264 260 L HA 0.617 4.956 4.340 -0.001 0.000 0.289 260 L C -0.104 176.647 176.870 -0.198 0.000 1.044 260 L CA 0.323 55.137 54.840 -0.043 0.000 0.807 260 L CB 1.411 43.431 42.059 -0.065 0.000 1.192 260 L HN 0.620 nan 8.230 nan 0.000 0.425 261 S N 3.992 119.525 115.700 -0.279 0.000 2.482 261 S HA 0.546 5.015 4.470 -0.001 0.000 0.303 261 S C -0.020 174.348 174.600 -0.386 0.000 1.091 261 S CA -0.464 57.611 58.200 -0.208 0.000 1.057 261 S CB 0.532 63.684 63.200 -0.080 0.000 1.031 261 S HN 0.475 nan 8.310 nan 0.000 0.485 262 F N 3.261 123.238 119.950 0.046 0.000 2.647 262 F HA 0.376 4.902 4.527 -0.001 0.000 0.300 262 F C 0.909 176.735 175.800 0.044 0.000 1.106 262 F CA -0.491 57.547 58.000 0.064 0.000 1.313 262 F CB 0.292 39.343 39.000 0.085 0.000 1.007 262 F HN 0.398 nan 8.300 nan 0.000 0.536 263 L N 2.369 123.665 121.223 0.123 0.000 2.653 263 L HA -0.215 4.124 4.340 -0.001 0.000 0.288 263 L C 0.486 177.408 176.870 0.086 0.000 1.243 263 L CA 0.933 55.823 54.840 0.084 0.000 0.906 263 L CB 0.204 42.288 42.059 0.040 0.000 1.154 263 L HN 0.557 nan 8.230 nan 0.000 0.498 264 N N 1.042 119.793 118.700 0.086 0.000 2.984 264 N HA -0.169 4.571 4.740 -0.001 0.000 0.227 264 N C 0.062 175.629 175.510 0.094 0.000 0.903 264 N CA 1.144 54.239 53.050 0.075 0.000 0.995 264 N CB -0.951 37.565 38.487 0.048 0.000 1.065 264 N HN 0.536 nan 8.380 nan 0.000 0.585 265 S N 0.469 116.258 115.700 0.147 0.000 2.568 265 S HA 0.427 4.896 4.470 -0.001 0.000 0.282 265 S C 0.595 175.347 174.600 0.254 0.000 1.338 265 S CA 0.335 58.640 58.200 0.176 0.000 1.045 265 S CB 1.085 64.447 63.200 0.269 0.000 0.873 265 S HN 0.209 nan 8.310 nan 0.000 0.516 266 M N 1.699 121.352 119.600 0.088 0.000 2.575 266 M HA 0.308 4.787 4.480 -0.001 0.000 0.284 266 M C -1.018 174.967 176.300 -0.526 0.000 1.253 266 M CA -0.405 54.875 55.300 -0.033 0.000 0.861 266 M CB 2.462 35.041 32.600 -0.035 0.000 1.733 266 M HN 0.569 nan 8.290 nan 0.000 0.462 267 Q N 2.513 121.866 119.800 -0.745 0.000 2.372 267 Q HA 0.339 4.679 4.340 -0.001 0.000 0.259 267 Q C -1.326 174.502 176.000 -0.287 0.000 0.993 267 Q CA -0.393 54.992 55.803 -0.697 0.000 0.854 267 Q CB 1.287 29.526 28.738 -0.831 0.000 1.231 267 Q HN 0.592 nan 8.270 nan 0.000 0.462 268 Q N 2.341 122.012 119.800 -0.215 0.000 2.340 268 Q HA 0.105 4.444 4.340 -0.001 0.000 0.249 268 Q C 0.627 176.586 176.000 -0.068 0.000 0.957 268 Q CA -0.467 55.268 55.803 -0.113 0.000 0.882 268 Q CB 0.834 29.512 28.738 -0.099 0.000 1.235 268 Q HN 0.646 nan 8.270 nan 0.000 0.439 269 N N 0.275 118.953 118.700 -0.038 0.000 2.104 269 N HA -0.109 4.630 4.740 -0.001 0.000 0.190 269 N C 0.397 175.902 175.510 -0.009 0.000 1.024 269 N CA 1.266 54.307 53.050 -0.014 0.000 0.853 269 N CB 0.142 38.625 38.487 -0.007 0.000 1.008 269 N HN 0.501 nan 8.380 nan 0.000 0.424 270 T N -1.163 113.381 114.554 -0.017 0.000 3.105 270 T HA 0.606 4.955 4.350 -0.001 0.000 0.321 270 T C -0.527 174.161 174.700 -0.021 0.000 1.135 270 T CA -0.131 61.963 62.100 -0.010 0.000 1.053 270 T CB 1.347 70.213 68.868 -0.004 0.000 1.133 270 T HN 0.370 nan 8.240 nan 0.000 0.463 271 G N 1.764 110.553 108.800 -0.018 0.000 2.323 271 G HA2 0.646 4.605 3.960 -0.001 0.000 0.291 271 G HA3 0.646 4.605 3.960 -0.001 0.000 0.291 271 G C -1.483 173.405 174.900 -0.020 0.000 1.278 271 G CA -0.068 45.016 45.100 -0.025 0.000 0.860 271 G HN 1.123 nan 8.290 nan 0.000 0.504 272 A N -0.198 122.605 122.820 -0.028 0.000 2.337 272 A HA 0.727 5.046 4.320 -0.001 0.000 0.329 272 A C -0.055 177.495 177.584 -0.056 0.000 1.146 272 A CA -0.717 51.306 52.037 -0.022 0.000 0.800 272 A CB 0.724 19.719 19.000 -0.009 0.000 1.220 272 A HN 0.604 nan 8.150 nan 0.000 0.472 273 N N 2.057 120.722 118.700 -0.058 0.000 2.359 273 N HA 0.080 4.819 4.740 -0.001 0.000 0.261 273 N C -0.616 174.828 175.510 -0.111 0.000 1.267 273 N CA 0.853 53.825 53.050 -0.129 0.000 0.864 273 N CB 0.176 38.607 38.487 -0.094 0.000 1.063 273 N HN 0.708 nan 8.380 nan 0.000 0.474 274 N N 1.885 120.491 118.700 -0.156 0.000 2.493 274 N HA 0.322 5.061 4.740 -0.001 0.000 0.279 274 N C -1.547 173.890 175.510 -0.121 0.000 1.082 274 N CA -0.469 52.517 53.050 -0.106 0.000 0.963 274 N CB 1.057 39.500 38.487 -0.075 0.000 1.627 274 N HN 0.318 nan 8.380 nan 0.000 0.499 275 I N 3.441 123.962 120.570 -0.082 0.000 2.352 275 I HA 0.156 4.325 4.170 -0.001 0.000 0.290 275 I C 1.001 177.099 176.117 -0.031 0.000 1.036 275 I CA -0.390 60.877 61.300 -0.056 0.000 1.336 275 I CB 1.290 39.281 38.000 -0.015 0.000 1.407 275 I HN 0.424 nan 8.210 nan 0.000 0.497 276 V N 5.907 125.804 119.914 -0.028 0.000 2.825 276 V HA 0.257 4.377 4.120 -0.001 0.000 0.246 276 V C 0.749 176.840 176.094 -0.006 0.000 1.068 276 V CA 0.901 63.190 62.300 -0.018 0.000 1.088 276 V CB 0.059 31.869 31.823 -0.021 0.000 0.733 276 V HN 0.846 nan 8.190 nan 0.000 0.468 277 A N -0.323 122.498 122.820 0.001 0.000 2.566 277 A HA 0.692 5.011 4.320 -0.001 0.000 0.297 277 A C -0.368 177.219 177.584 0.006 0.000 1.059 277 A CA 0.151 52.190 52.037 0.003 0.000 0.691 277 A CB 1.571 20.573 19.000 0.003 0.000 1.282 277 A HN 0.232 nan 8.150 nan 0.000 0.401 278 T N -0.322 114.232 114.554 0.001 0.000 2.906 278 T HA 0.845 5.194 4.350 -0.001 0.000 0.295 278 T C -0.867 173.823 174.700 -0.017 0.000 1.075 278 T CA -0.805 61.288 62.100 -0.010 0.000 1.005 278 T CB 2.059 70.922 68.868 -0.008 0.000 1.136 278 T HN 0.715 nan 8.240 nan 0.000 0.498 279 N N 0.482 119.163 118.700 -0.033 0.000 2.591 279 N HA 0.539 5.278 4.740 -0.001 0.000 0.263 279 N C -1.850 173.627 175.510 -0.056 0.000 1.308 279 N CA -0.442 52.591 53.050 -0.029 0.000 0.837 279 N CB 2.815 41.292 38.487 -0.018 0.000 1.548 279 N HN 1.014 nan 8.380 nan 0.000 0.493 280 Q N -0.296 119.477 119.800 -0.044 0.000 2.633 280 Q HA 0.425 4.764 4.340 -0.001 0.000 0.289 280 Q C -0.943 175.045 176.000 -0.020 0.000 0.940 280 Q CA -0.748 55.009 55.803 -0.076 0.000 0.785 280 Q CB 0.510 29.152 28.738 -0.159 0.000 1.467 280 Q HN 0.458 nan 8.270 nan 0.000 0.401 281 N N -0.590 118.090 118.700 -0.034 0.000 2.214 281 N HA 0.245 4.984 4.740 -0.001 0.000 0.214 281 N C -0.181 175.308 175.510 -0.034 0.000 1.132 281 N CA 0.390 53.438 53.050 -0.004 0.000 0.856 281 N CB 0.879 39.359 38.487 -0.012 0.000 1.020 281 N HN 0.707 nan 8.380 nan 0.000 0.509 282 G N -0.145 108.635 108.800 -0.034 0.000 2.488 282 G HA2 0.588 4.547 3.960 -0.001 0.000 0.318 282 G HA3 0.588 4.547 3.960 -0.001 0.000 0.318 282 G C -1.352 173.469 174.900 -0.131 0.000 1.188 282 G CA -0.589 44.428 45.100 -0.139 0.000 0.944 282 G HN 0.319 nan 8.290 nan 0.000 0.495 283 Y N -2.180 117.939 120.300 -0.302 0.000 2.677 283 Y HA 0.566 5.115 4.550 -0.001 0.000 0.334 283 Y C -0.091 175.391 175.900 -0.696 0.000 1.196 283 Y CA -1.868 55.806 58.100 -0.710 0.000 1.059 283 Y CB 0.626 38.873 38.460 -0.355 0.000 1.315 283 Y HN 0.823 nan 8.280 nan 0.000 0.455 284 K N 0.731 120.809 120.400 -0.536 0.000 2.132 284 K HA 0.561 4.881 4.320 -0.001 0.000 0.240 284 K C -2.710 173.902 176.600 0.021 0.000 1.036 284 K CA -1.443 54.730 56.287 -0.190 0.000 0.888 284 K CB 0.185 32.609 32.500 -0.127 0.000 1.071 284 K HN 0.381 nan 8.250 nan 0.000 0.502 285 P HA 0.155 nan 4.420 nan 0.000 0.274 285 P C -0.613 176.696 177.300 0.016 0.000 1.237 285 P CA -0.354 62.764 63.100 0.030 0.000 0.793 285 P CB 0.865 32.580 31.700 0.026 0.000 0.977 286 G N 0.453 109.258 108.800 0.008 0.000 2.591 286 G HA2 0.396 4.355 3.960 -0.001 0.000 0.306 286 G HA3 0.396 4.355 3.960 -0.001 0.000 0.306 286 G C -1.370 173.641 174.900 0.185 0.000 1.334 286 G CA -0.466 44.678 45.100 0.073 0.000 0.981 286 G HN 0.300 nan 8.290 nan 0.000 0.491 287 D N 0.654 121.157 120.400 0.173 0.000 2.264 287 D HA 0.188 4.827 4.640 -0.001 0.000 0.249 287 D C 0.216 176.618 176.300 0.171 0.000 1.070 287 D CA -0.310 53.792 54.000 0.169 0.000 0.912 287 D CB 2.596 43.443 40.800 0.079 0.000 1.193 287 D HN 0.214 nan 8.370 nan 0.000 0.427 288 L N 2.556 123.829 121.223 0.083 0.000 2.477 288 L HA -0.048 4.291 4.340 -0.001 0.000 0.272 288 L C 0.609 177.391 176.870 -0.147 0.000 1.157 288 L CA 0.399 55.088 54.840 -0.251 0.000 0.889 288 L CB 0.809 42.757 42.059 -0.185 0.000 1.158 288 L HN 0.238 nan 8.230 nan 0.000 0.473 289 V N 2.798 122.592 119.914 -0.200 0.000 2.908 289 V HA 0.276 4.395 4.120 -0.001 0.000 0.240 289 V C 0.644 176.670 176.094 -0.113 0.000 1.117 289 V CA 1.078 63.312 62.300 -0.111 0.000 1.133 289 V CB 0.356 32.124 31.823 -0.091 0.000 0.857 289 V HN 0.934 nan 8.190 nan 0.000 0.478 290 S N -0.374 115.236 115.700 -0.150 0.000 2.625 290 S HA 0.746 5.215 4.470 -0.001 0.000 0.271 290 S C -1.321 173.213 174.600 -0.111 0.000 1.161 290 S CA -0.702 57.386 58.200 -0.186 0.000 0.820 290 S CB 2.110 65.191 63.200 -0.199 0.000 1.137 290 S HN 0.380 nan 8.310 nan 0.000 0.470 291 Y N -1.098 119.131 120.300 -0.119 0.000 2.615 291 Y HA 0.848 5.398 4.550 -0.001 0.000 0.341 291 Y C -0.876 174.987 175.900 -0.061 0.000 1.089 291 Y CA -1.079 56.960 58.100 -0.101 0.000 1.049 291 Y CB 1.234 39.637 38.460 -0.095 0.000 1.296 291 Y HN 1.008 nan 8.280 nan 0.000 0.470 292 Q N 1.388 121.244 119.800 0.095 0.000 2.418 292 Q HA 0.690 5.029 4.340 -0.001 0.000 0.282 292 Q C -2.051 173.990 176.000 0.068 0.000 1.044 292 Q CA -0.998 54.822 55.803 0.029 0.000 0.813 292 Q CB 3.037 31.768 28.738 -0.012 0.000 1.428 292 Q HN 0.837 nan 8.270 nan 0.000 0.402 293 I N 2.486 123.088 120.570 0.052 0.000 2.355 293 I HA 0.331 4.501 4.170 -0.001 0.000 0.288 293 I C -0.442 175.702 176.117 0.046 0.000 0.999 293 I CA -0.917 60.414 61.300 0.051 0.000 1.163 293 I CB 1.314 39.346 38.000 0.053 0.000 1.316 293 I HN 0.543 nan 8.210 nan 0.000 0.454 294 N N 4.080 122.807 118.700 0.045 0.000 2.381 294 N HA 0.047 4.787 4.740 -0.001 0.000 0.254 294 N C 0.893 176.435 175.510 0.053 0.000 1.264 294 N CA -0.240 52.835 53.050 0.042 0.000 0.942 294 N CB 0.417 38.926 38.487 0.038 0.000 1.190 294 N HN 0.596 nan 8.380 nan 0.000 0.495 295 N N -0.294 118.435 118.700 0.048 0.000 2.515 295 N HA -0.129 4.611 4.740 -0.001 0.000 0.185 295 N C 0.037 175.582 175.510 0.058 0.000 1.109 295 N CA 0.609 53.693 53.050 0.055 0.000 0.903 295 N CB -0.123 38.391 38.487 0.045 0.000 0.969 295 N HN 0.504 nan 8.380 nan 0.000 0.450 296 D N -1.967 118.466 120.400 0.055 0.000 2.342 296 D HA 0.208 4.847 4.640 -0.001 0.000 0.221 296 D C 1.207 177.543 176.300 0.060 0.000 1.101 296 D CA 0.059 54.093 54.000 0.057 0.000 0.837 296 D CB -0.469 40.364 40.800 0.054 0.000 0.938 296 D HN 0.263 nan 8.370 nan 0.000 0.508 297 G N 0.688 109.527 108.800 0.066 0.000 2.184 297 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.264 297 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.264 297 G C 0.541 175.471 174.900 0.050 0.000 0.975 297 G CA 0.610 45.750 45.100 0.068 0.000 0.642 297 G HN 0.781 nan 8.290 nan 0.000 0.536 298 T N -1.095 113.490 114.554 0.053 0.000 2.928 298 T HA 0.497 4.846 4.350 -0.001 0.000 0.305 298 T C 0.201 174.926 174.700 0.041 0.000 1.035 298 T CA 0.004 62.134 62.100 0.049 0.000 1.145 298 T CB 2.322 71.220 68.868 0.050 0.000 0.963 298 T HN 0.859 nan 8.240 nan 0.000 0.545 299 V N 4.071 124.006 119.914 0.035 0.000 2.370 299 V HA 0.530 4.649 4.120 -0.001 0.000 0.283 299 V C -0.043 176.080 176.094 0.049 0.000 1.023 299 V CA -0.767 61.554 62.300 0.035 0.000 0.857 299 V CB 1.424 33.250 31.823 0.005 0.000 0.985 299 V HN 0.894 nan 8.190 nan 0.000 0.443 300 V N 3.554 123.505 119.914 0.063 0.000 2.588 300 V HA 0.750 4.870 4.120 -0.001 0.000 0.304 300 V C 0.585 176.726 176.094 0.080 0.000 1.042 300 V CA -0.440 61.902 62.300 0.071 0.000 0.877 300 V CB 2.105 33.961 31.823 0.054 0.000 0.996 300 V HN 0.934 nan 8.190 nan 0.000 0.425 301 G N 2.709 111.568 108.800 0.098 0.000 2.377 301 G HA2 0.498 4.457 3.960 -0.001 0.000 0.299 301 G HA3 0.498 4.457 3.960 -0.001 0.000 0.299 301 G C -0.613 174.243 174.900 -0.074 0.000 1.150 301 G CA -0.523 44.563 45.100 -0.023 0.000 0.847 301 G HN 0.603 nan 8.290 nan 0.000 0.501 302 N N 0.465 118.986 118.700 -0.299 0.000 2.372 302 N HA 0.418 5.157 4.740 -0.001 0.000 0.285 302 N C -1.391 173.899 175.510 -0.367 0.000 1.008 302 N CA -0.276 52.670 53.050 -0.173 0.000 0.880 302 N CB 2.019 40.441 38.487 -0.108 0.000 1.239 302 N HN 0.418 nan 8.380 nan 0.000 0.484 303 Y N -0.463 119.809 120.300 -0.047 0.000 2.562 303 Y HA 0.202 4.751 4.550 -0.001 0.000 0.343 303 Y C 1.689 177.552 175.900 -0.062 0.000 1.025 303 Y CA -1.036 57.033 58.100 -0.051 0.000 1.082 303 Y CB 1.293 39.713 38.460 -0.066 0.000 1.264 303 Y HN 0.508 nan 8.280 nan 0.000 0.478 304 S N -0.526 115.238 115.700 0.107 0.000 2.555 304 S HA -0.135 4.335 4.470 -0.001 0.000 0.230 304 S C 0.789 175.398 174.600 0.015 0.000 0.978 304 S CA 0.927 59.150 58.200 0.038 0.000 0.934 304 S CB -0.633 62.589 63.200 0.037 0.000 0.766 304 S HN 0.773 nan 8.310 nan 0.000 0.533 305 N N 1.294 119.995 118.700 0.002 0.000 2.370 305 N HA 0.008 4.748 4.740 -0.001 0.000 0.198 305 N C -0.235 175.210 175.510 -0.109 0.000 1.156 305 N CA 0.332 53.341 53.050 -0.068 0.000 0.839 305 N CB -0.636 37.779 38.487 -0.120 0.000 0.989 305 N HN 0.231 nan 8.380 nan 0.000 0.468 306 E N -1.196 118.966 120.200 -0.063 0.000 2.791 306 E HA -0.183 4.167 4.350 -0.001 0.000 0.271 306 E C -0.771 175.763 176.600 -0.110 0.000 1.044 306 E CA 0.795 57.156 56.400 -0.066 0.000 0.814 306 E CB -1.728 27.941 29.700 -0.051 0.000 1.400 306 E HN 0.632 nan 8.360 nan 0.000 0.423 307 Q N -0.283 119.430 119.800 -0.146 0.000 2.378 307 Q HA 0.689 5.029 4.340 -0.001 0.000 0.276 307 Q C -0.016 175.973 176.000 -0.019 0.000 1.083 307 Q CA -0.571 55.108 55.803 -0.207 0.000 0.856 307 Q CB 1.623 30.024 28.738 -0.561 0.000 1.383 307 Q HN 0.008 nan 8.270 nan 0.000 0.458 308 E N 0.417 120.610 120.200 -0.013 0.000 2.369 308 E HA 0.491 4.840 4.350 -0.001 0.000 0.270 308 E C -1.156 175.492 176.600 0.080 0.000 0.909 308 E CA -0.571 55.898 56.400 0.115 0.000 0.775 308 E CB 2.034 31.770 29.700 0.061 0.000 1.270 308 E HN 0.227 nan 8.360 nan 0.000 0.445 309 Q N 0.401 120.311 119.800 0.184 0.000 2.305 309 Q HA 0.450 4.789 4.340 -0.001 0.000 0.271 309 Q C -1.211 174.857 176.000 0.115 0.000 1.046 309 Q CA -0.954 54.911 55.803 0.104 0.000 0.798 309 Q CB 3.116 31.896 28.738 0.070 0.000 1.286 309 Q HN 0.393 nan 8.270 nan 0.000 0.435 310 V N 4.985 124.939 119.914 0.067 0.000 2.572 310 V HA 0.083 4.202 4.120 -0.001 0.000 0.291 310 V C 0.326 176.454 176.094 0.057 0.000 1.039 310 V CA 0.688 63.023 62.300 0.059 0.000 1.055 310 V CB 0.302 32.151 31.823 0.044 0.000 0.969 310 V HN 0.811 nan 8.190 nan 0.000 0.482 311 L N 6.334 127.589 121.223 0.053 0.000 2.701 311 L HA 0.617 4.956 4.340 -0.001 0.000 0.238 311 L C 0.874 177.758 176.870 0.022 0.000 1.106 311 L CA 0.613 55.476 54.840 0.037 0.000 0.898 311 L CB 0.274 42.350 42.059 0.028 0.000 1.188 311 L HN 0.873 nan 8.230 nan 0.000 0.508 312 G N 0.001 108.820 108.800 0.031 0.000 2.320 312 G HA2 0.226 4.185 3.960 -0.001 0.000 0.297 312 G HA3 0.226 4.185 3.960 -0.001 0.000 0.297 312 G C -2.109 172.819 174.900 0.047 0.000 1.344 312 G CA -0.553 44.569 45.100 0.037 0.000 0.851 312 G HN -0.107 nan 8.290 nan 0.000 0.567 313 Q N -0.112 119.725 119.800 0.062 0.000 2.263 313 Q HA 0.546 4.885 4.340 -0.001 0.000 0.262 313 Q C -0.712 175.280 176.000 -0.014 0.000 0.984 313 Q CA -0.788 55.055 55.803 0.066 0.000 0.813 313 Q CB 1.647 30.478 28.738 0.155 0.000 1.299 313 Q HN 0.624 nan 8.270 nan 0.000 0.428 314 I N 3.621 124.172 120.570 -0.032 0.000 2.710 314 I HA 0.045 4.215 4.170 -0.001 0.000 0.286 314 I C 0.382 176.436 176.117 -0.105 0.000 1.181 314 I CA -0.132 61.130 61.300 -0.065 0.000 1.430 314 I CB 0.636 38.646 38.000 0.017 0.000 1.367 314 I HN 0.425 nan 8.210 nan 0.000 0.577 315 V N 5.693 125.495 119.914 -0.188 0.000 2.612 315 V HA 0.602 4.722 4.120 -0.001 0.000 0.301 315 V C -0.288 175.694 176.094 -0.187 0.000 1.046 315 V CA -0.855 61.294 62.300 -0.253 0.000 0.946 315 V CB 1.574 33.157 31.823 -0.400 0.000 1.003 315 V HN 0.509 nan 8.190 nan 0.000 0.459 316 L N 3.115 124.103 121.223 -0.391 0.000 2.334 316 L HA 0.948 5.288 4.340 -0.001 0.000 0.270 316 L C 0.282 176.882 176.870 -0.449 0.000 1.018 316 L CA -0.667 53.832 54.840 -0.568 0.000 0.811 316 L CB 1.919 43.277 42.059 -1.168 0.000 1.271 316 L HN 0.969 nan 8.230 nan 0.000 0.443 317 A N 1.863 124.621 122.820 -0.103 0.000 2.401 317 A HA 0.718 5.037 4.320 -0.001 0.000 0.310 317 A C -1.214 176.504 177.584 0.222 0.000 1.075 317 A CA -0.586 51.483 52.037 0.053 0.000 0.746 317 A CB 1.499 20.504 19.000 0.009 0.000 1.277 317 A HN 0.843 nan 8.150 nan 0.000 0.425 318 N N -0.480 118.217 118.700 -0.005 0.000 2.262 318 N HA 0.753 5.492 4.740 -0.001 0.000 0.295 318 N C -1.784 173.430 175.510 -0.493 0.000 1.161 318 N CA -0.346 52.697 53.050 -0.012 0.000 0.767 318 N CB 1.695 40.179 38.487 -0.005 0.000 1.499 318 N HN 0.490 nan 8.380 nan 0.000 0.476 319 F N 0.359 120.305 119.950 -0.006 0.000 2.546 319 F HA 0.494 5.020 4.527 -0.001 0.000 0.320 319 F C 1.098 176.863 175.800 -0.058 0.000 1.076 319 F CA -0.700 57.249 58.000 -0.085 0.000 0.928 319 F CB 1.599 40.493 39.000 -0.177 0.000 1.189 319 F HN 0.565 nan 8.300 nan 0.000 0.465 320 A N 1.397 124.280 122.820 0.106 0.000 1.933 320 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 320 A C 0.786 178.398 177.584 0.048 0.000 1.175 320 A CA 1.891 53.956 52.037 0.047 0.000 0.628 320 A CB -0.505 18.511 19.000 0.026 0.000 0.814 320 A HN 0.632 nan 8.150 nan 0.000 0.444 321 N N -0.797 117.940 118.700 0.061 0.000 2.664 321 N HA 0.219 4.959 4.740 -0.001 0.000 0.257 321 N C -0.244 175.238 175.510 -0.047 0.000 1.108 321 N CA -0.304 52.751 53.050 0.007 0.000 0.822 321 N CB -0.028 38.454 38.487 -0.008 0.000 1.199 321 N HN 0.289 nan 8.380 nan 0.000 0.529 322 N N 0.955 119.628 118.700 -0.044 0.000 2.223 322 N HA -0.164 4.576 4.740 -0.001 0.000 0.185 322 N C 1.042 176.417 175.510 -0.225 0.000 1.016 322 N CA 0.468 53.422 53.050 -0.160 0.000 0.863 322 N CB 0.171 38.625 38.487 -0.056 0.000 0.983 322 N HN 0.583 nan 8.380 nan 0.000 0.429 323 E N 1.120 121.249 120.200 -0.118 0.000 2.333 323 E HA -0.121 4.228 4.350 -0.001 0.000 0.198 323 E C 1.653 178.215 176.600 -0.065 0.000 1.007 323 E CA 0.734 57.087 56.400 -0.077 0.000 0.845 323 E CB -0.115 29.565 29.700 -0.032 0.000 0.766 323 E HN 0.435 nan 8.360 nan 0.000 0.507 324 G N 0.570 109.312 108.800 -0.097 0.000 2.880 324 G HA2 0.064 4.024 3.960 -0.001 0.000 0.209 324 G HA3 0.064 4.024 3.960 -0.001 0.000 0.209 324 G C 0.821 175.660 174.900 -0.101 0.000 1.157 324 G CA -0.348 44.706 45.100 -0.077 0.000 0.779 324 G HN 0.085 nan 8.290 nan 0.000 0.539 325 L N 1.279 122.392 121.223 -0.184 0.000 2.426 325 L HA 0.442 4.781 4.340 -0.001 0.000 0.271 325 L C 0.700 177.673 176.870 0.173 0.000 1.169 325 L CA -0.687 54.052 54.840 -0.168 0.000 0.836 325 L CB 1.207 42.997 42.059 -0.449 0.000 1.112 325 L HN 0.070 nan 8.230 nan 0.000 0.465 326 A N 2.722 125.647 122.820 0.175 0.000 2.302 326 A HA 0.316 4.635 4.320 -0.001 0.000 0.295 326 A C 0.206 177.896 177.584 0.176 0.000 1.235 326 A CA -0.253 51.886 52.037 0.170 0.000 0.876 326 A CB 0.652 19.708 19.000 0.094 0.000 1.133 326 A HN 0.629 nan 8.150 nan 0.000 0.533 327 S N 1.772 117.480 115.700 0.015 0.000 2.516 327 S HA 0.116 4.586 4.470 -0.001 0.000 0.282 327 S C 0.695 175.132 174.600 -0.272 0.000 1.286 327 S CA -0.246 57.678 58.200 -0.460 0.000 1.066 327 S CB 0.259 63.123 63.200 -0.561 0.000 0.884 327 S HN 0.642 nan 8.310 nan 0.000 0.491 328 Q N 3.137 122.746 119.800 -0.319 0.000 2.247 328 Q HA 0.263 4.602 4.340 -0.001 0.000 0.204 328 Q C 1.050 176.911 176.000 -0.231 0.000 0.872 328 Q CA 0.539 56.228 55.803 -0.189 0.000 0.951 328 Q CB 0.226 28.879 28.738 -0.142 0.000 1.099 328 Q HN 1.052 nan 8.270 nan 0.000 0.501 329 G N 1.695 110.319 108.800 -0.293 0.000 2.730 329 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.686 329 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.686 329 G C -0.432 174.324 174.900 -0.239 0.000 1.343 329 G CA -0.425 44.534 45.100 -0.235 0.000 0.826 329 G HN 0.232 nan 8.290 nan 0.000 0.582 330 D N -0.710 119.587 120.400 -0.172 0.000 3.215 330 D HA -0.256 4.383 4.640 -0.001 0.000 0.194 330 D C 0.698 176.896 176.300 -0.170 0.000 1.369 330 D CA 1.390 55.310 54.000 -0.133 0.000 1.068 330 D CB -0.543 40.192 40.800 -0.109 0.000 0.604 330 D HN 0.879 nan 8.370 nan 0.000 0.683 331 N N 0.340 118.985 118.700 -0.091 0.000 2.635 331 N HA 0.313 5.053 4.740 -0.001 0.000 0.307 331 N C -1.280 174.235 175.510 0.008 0.000 1.433 331 N CA -0.017 53.026 53.050 -0.011 0.000 0.973 331 N CB 0.212 38.796 38.487 0.162 0.000 1.304 331 N HN 0.160 nan 8.380 nan 0.000 0.507 332 V N 0.707 120.465 119.914 -0.259 0.000 2.581 332 V HA 0.600 4.719 4.120 -0.001 0.000 0.303 332 V C -0.728 175.162 176.094 -0.339 0.000 1.041 332 V CA -0.594 61.646 62.300 -0.099 0.000 0.907 332 V CB 1.489 33.252 31.823 -0.100 0.000 0.994 332 V HN 0.188 nan 8.190 nan 0.000 0.442 333 W N 1.477 122.885 121.300 0.179 0.000 3.033 333 W HA 0.801 5.460 4.660 -0.001 0.000 0.336 333 W C -0.291 176.374 176.519 0.243 0.000 1.173 333 W CA -0.533 56.884 57.345 0.120 0.000 1.185 333 W CB 2.065 31.490 29.460 -0.058 0.000 1.425 333 W HN 0.675 nan 8.180 nan 0.000 0.536 334 A N 1.323 124.371 122.820 0.381 0.000 2.355 334 A HA 0.918 5.237 4.320 -0.001 0.000 0.324 334 A C -0.465 177.158 177.584 0.065 0.000 1.117 334 A CA -0.737 51.454 52.037 0.257 0.000 0.785 334 A CB 0.814 19.924 19.000 0.183 0.000 1.254 334 A HN 0.898 nan 8.150 nan 0.000 0.453 335 A N 1.118 123.969 122.820 0.052 0.000 2.386 335 A HA 0.666 4.986 4.320 -0.001 0.000 0.248 335 A C 0.721 178.284 177.584 -0.035 0.000 1.082 335 A CA 0.605 52.582 52.037 -0.101 0.000 0.789 335 A CB -0.124 18.933 19.000 0.096 0.000 1.025 335 A HN 1.840 nan 8.150 nan 0.000 0.490 336 T N -1.581 112.936 114.554 -0.062 0.000 2.804 336 T HA 0.380 4.729 4.350 -0.001 0.000 0.290 336 T C 0.745 175.440 174.700 -0.008 0.000 1.099 336 T CA -0.272 61.815 62.100 -0.021 0.000 1.011 336 T CB 1.266 70.118 68.868 -0.025 0.000 1.291 336 T HN 0.584 nan 8.240 nan 0.000 0.523 337 Q N -0.262 119.539 119.800 0.001 0.000 2.170 337 Q HA -0.083 4.256 4.340 -0.001 0.000 0.203 337 Q C 2.276 178.277 176.000 0.002 0.000 0.976 337 Q CA 1.669 57.476 55.803 0.007 0.000 0.858 337 Q CB -0.589 28.153 28.738 0.007 0.000 0.907 337 Q HN 0.847 nan 8.270 nan 0.000 0.433 338 A N 0.402 123.216 122.820 -0.009 0.000 1.969 338 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 338 A C 2.141 179.711 177.584 -0.023 0.000 1.169 338 A CA 1.725 53.754 52.037 -0.013 0.000 0.635 338 A CB -0.457 18.534 19.000 -0.015 0.000 0.810 338 A HN 0.547 nan 8.150 nan 0.000 0.445 339 S N -1.641 114.029 115.700 -0.049 0.000 2.446 339 S HA 0.413 4.883 4.470 -0.001 0.000 0.225 339 S C 1.195 175.825 174.600 0.050 0.000 1.016 339 S CA 0.955 59.111 58.200 -0.073 0.000 0.943 339 S CB -0.720 62.304 63.200 -0.293 0.000 0.786 339 S HN 2.089 nan 8.310 nan 0.000 0.508 340 G N 0.358 109.195 108.800 0.060 0.000 2.746 340 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.685 340 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.685 340 G C -0.492 174.509 174.900 0.168 0.000 1.350 340 G CA -0.499 44.658 45.100 0.095 0.000 0.837 340 G HN 1.010 nan 8.290 nan 0.000 0.564 341 V N 1.001 120.975 119.914 0.100 0.000 2.963 341 V HA 0.547 4.666 4.120 -0.001 0.000 0.306 341 V C 1.497 177.567 176.094 -0.039 0.000 1.077 341 V CA 0.750 63.098 62.300 0.079 0.000 1.124 341 V CB 0.969 32.811 31.823 0.031 0.000 0.987 341 V HN 2.412 nan 8.190 nan 0.000 0.487 342 A N 6.363 129.086 122.820 -0.162 0.000 2.477 342 A HA 0.453 4.773 4.320 -0.001 0.000 0.246 342 A C -0.525 176.866 177.584 -0.322 0.000 1.078 342 A CA -0.059 51.577 52.037 -0.668 0.000 0.770 342 A CB 0.006 18.708 19.000 -0.496 0.000 1.011 342 A HN 0.885 nan 8.150 nan 0.000 0.494 343 L N 3.518 124.532 121.223 -0.347 0.000 2.287 343 L HA 0.516 4.856 4.340 -0.001 0.000 0.287 343 L C -0.512 176.358 176.870 0.000 0.000 1.022 343 L CA -0.021 54.748 54.840 -0.118 0.000 0.814 343 L CB 1.049 43.048 42.059 -0.100 0.000 1.217 343 L HN 0.659 nan 8.230 nan 0.000 0.420 344 L N 4.293 125.555 121.223 0.065 0.000 2.360 344 L HA 0.908 5.247 4.340 -0.001 0.000 0.271 344 L C 0.565 177.573 176.870 0.231 0.000 1.057 344 L CA -0.381 54.528 54.840 0.115 0.000 0.803 344 L CB 1.492 43.601 42.059 0.083 0.000 1.207 344 L HN 0.752 nan 8.230 nan 0.000 0.445 345 G N 0.182 109.097 108.800 0.191 0.000 2.664 345 G HA2 0.583 4.542 3.960 -0.001 0.000 0.303 345 G HA3 0.583 4.542 3.960 -0.001 0.000 0.303 345 G C -1.265 173.640 174.900 0.008 0.000 1.243 345 G CA -0.103 45.152 45.100 0.258 0.000 0.826 345 G HN 0.552 nan 8.290 nan 0.000 0.498 346 T N -2.182 112.431 114.554 0.098 0.000 2.907 346 T HA 0.735 5.084 4.350 -0.001 0.000 0.292 346 T C 0.213 174.939 174.700 0.043 0.000 1.043 346 T CA 0.221 62.326 62.100 0.008 0.000 1.003 346 T CB 1.605 70.540 68.868 0.111 0.000 1.084 346 T HN 1.814 nan 8.240 nan 0.000 0.483 347 A N 0.725 123.530 122.820 -0.024 0.000 2.548 347 A HA 0.518 4.837 4.320 -0.001 0.000 0.247 347 A C 1.621 179.258 177.584 0.089 0.000 1.067 347 A CA 0.480 52.547 52.037 0.049 0.000 0.757 347 A CB -1.400 17.613 19.000 0.022 0.000 0.996 347 A HN 2.455 nan 8.150 nan 0.000 0.504 348 G N 1.420 110.288 108.800 0.113 0.000 2.157 348 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.239 348 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.239 348 G C 0.214 175.165 174.900 0.085 0.000 0.982 348 G CA 0.301 45.452 45.100 0.084 0.000 0.650 348 G HN 1.361 nan 8.290 nan 0.000 0.527 349 S N -1.083 114.691 115.700 0.123 0.000 2.549 349 S HA 0.772 5.242 4.470 -0.001 0.000 0.280 349 S C 1.116 175.787 174.600 0.117 0.000 1.109 349 S CA 0.654 58.918 58.200 0.106 0.000 0.905 349 S CB 1.646 64.911 63.200 0.107 0.000 1.081 349 S HN 2.031 nan 8.310 nan 0.000 0.477 350 G N 3.414 112.245 108.800 0.052 0.000 2.690 350 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.334 350 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.334 350 G C 0.928 175.775 174.900 -0.088 0.000 1.250 350 G CA 1.168 46.267 45.100 -0.003 0.000 0.994 350 G HN 0.676 nan 8.290 nan 0.000 0.549 351 N N 0.461 119.013 118.700 -0.247 0.000 2.381 351 N HA 0.093 4.832 4.740 -0.001 0.000 0.182 351 N C 0.388 175.533 175.510 -0.607 0.000 1.025 351 N CA 0.840 53.563 53.050 -0.546 0.000 0.888 351 N CB -0.192 37.725 38.487 -0.949 0.000 0.965 351 N HN 0.367 nan 8.380 nan 0.000 0.438 352 F N -0.334 119.603 119.950 -0.022 0.000 2.458 352 F HA 0.554 5.080 4.527 -0.001 0.000 0.336 352 F C 1.228 177.015 175.800 -0.022 0.000 1.114 352 F CA -1.184 56.797 58.000 -0.031 0.000 0.987 352 F CB 1.271 40.252 39.000 -0.033 0.000 1.130 352 F HN -0.207 nan 8.300 nan 0.000 0.458 353 G N 1.933 110.813 108.800 0.133 0.000 2.599 353 G HA2 0.313 4.272 3.960 -0.001 0.000 0.264 353 G HA3 0.313 4.272 3.960 -0.001 0.000 0.264 353 G C -0.419 174.533 174.900 0.086 0.000 1.200 353 G CA -0.853 44.295 45.100 0.080 0.000 0.896 353 G HN 0.574 nan 8.290 nan 0.000 0.536 354 K N -0.553 119.883 120.400 0.060 0.000 2.336 354 K HA 0.111 4.431 4.320 -0.001 0.000 0.262 354 K C 0.504 177.132 176.600 0.048 0.000 0.992 354 K CA -0.086 56.233 56.287 0.054 0.000 0.927 354 K CB 0.549 33.076 32.500 0.045 0.000 0.956 354 K HN 0.240 nan 8.250 nan 0.000 0.495 355 L N 1.589 122.846 121.223 0.057 0.000 2.483 355 L HA -0.073 4.267 4.340 -0.001 0.000 0.275 355 L C 2.157 179.064 176.870 0.061 0.000 1.220 355 L CA 0.054 54.938 54.840 0.073 0.000 0.833 355 L CB 0.307 42.436 42.059 0.116 0.000 1.102 355 L HN 0.911 nan 8.230 nan 0.000 0.490 356 T N -1.689 112.902 114.554 0.061 0.000 2.833 356 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 356 T C 1.116 175.842 174.700 0.044 0.000 1.054 356 T CA 1.803 63.931 62.100 0.045 0.000 1.135 356 T CB -0.010 68.883 68.868 0.042 0.000 0.869 356 T HN 0.760 nan 8.240 nan 0.000 0.466 357 N N 0.185 118.919 118.700 0.056 0.000 2.591 357 N HA 0.362 5.101 4.740 -0.001 0.000 0.275 357 N C 0.618 176.158 175.510 0.051 0.000 0.863 357 N CA 1.248 54.325 53.050 0.045 0.000 1.019 357 N CB 0.969 39.478 38.487 0.037 0.000 1.674 357 N HN 0.750 nan 8.380 nan 0.000 1.001 358 G N 0.089 108.930 108.800 0.068 0.000 2.466 358 G HA2 0.484 4.443 3.960 -0.001 0.000 0.316 358 G HA3 0.484 4.443 3.960 -0.001 0.000 0.316 358 G C -1.309 173.622 174.900 0.052 0.000 1.270 358 G CA -0.007 45.133 45.100 0.067 0.000 0.982 358 G HN 1.078 nan 8.290 nan 0.000 0.506 359 A N -1.545 121.297 122.820 0.037 0.000 2.612 359 A HA 0.956 5.275 4.320 -0.001 0.000 0.293 359 A C -1.583 175.987 177.584 -0.022 0.000 1.075 359 A CA 0.243 52.288 52.037 0.014 0.000 0.680 359 A CB 1.967 20.988 19.000 0.035 0.000 1.279 359 A HN 2.419 nan 8.150 nan 0.000 0.411 360 L N 0.565 121.747 121.223 -0.067 0.000 2.470 360 L HA 0.769 5.109 4.340 -0.001 0.000 0.268 360 L C -1.263 175.479 176.870 -0.213 0.000 0.964 360 L CA 0.007 54.767 54.840 -0.133 0.000 0.839 360 L CB 1.898 43.900 42.059 -0.095 0.000 1.276 360 L HN 0.699 nan 8.230 nan 0.000 0.403 361 E N 3.653 123.602 120.200 -0.419 0.000 2.272 361 E HA 0.671 5.021 4.350 -0.001 0.000 0.269 361 E C -1.032 175.203 176.600 -0.608 0.000 0.877 361 E CA -0.794 55.292 56.400 -0.523 0.000 0.755 361 E CB 2.262 31.527 29.700 -0.725 0.000 1.192 361 E HN 0.777 nan 8.360 nan 0.000 0.422 362 A N 2.111 124.735 122.820 -0.327 0.000 2.340 362 A HA 0.460 4.779 4.320 -0.001 0.000 0.268 362 A C 0.517 178.020 177.584 -0.135 0.000 1.100 362 A CA -0.260 51.648 52.037 -0.216 0.000 0.803 362 A CB 0.520 19.449 19.000 -0.119 0.000 1.043 362 A HN 0.535 nan 8.150 nan 0.000 0.488 363 S N 0.000 115.680 115.700 -0.033 0.000 2.498 363 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 363 S CA 0.000 58.257 58.200 0.095 0.000 1.107 363 S CB 0.000 63.245 63.200 0.075 0.000 0.593 363 S HN 0.000 nan 8.310 nan 0.000 0.517