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 2b63_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDcFCEDHc DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.603 176.600 0.006 0.000 1.382 3 E CA 0.000 56.403 56.400 0.004 0.000 0.976 3 E CB 0.000 29.701 29.700 0.002 0.000 0.812 4 E N 0.126 120.330 120.200 0.005 0.000 2.110 4 E HA 0.216 4.566 4.350 0.000 0.000 0.193 4 E C 0.936 177.542 176.600 0.009 0.000 0.950 4 E CA 0.726 57.130 56.400 0.007 0.000 0.840 4 E CB 1.150 30.853 29.700 0.005 0.000 0.809 4 E HN 0.275 nan 8.360 nan 0.000 0.465 5 G N 1.134 109.941 108.800 0.011 0.000 3.324 5 G HA2 0.162 4.122 3.960 0.000 0.000 0.188 5 G HA3 0.162 4.122 3.960 0.000 0.000 0.188 5 G C -2.468 172.445 174.900 0.021 0.000 1.384 5 G CA -0.498 44.612 45.100 0.016 0.000 0.841 5 G HN -0.055 nan 8.290 nan 0.000 0.758 6 P HA 0.103 nan 4.420 nan 0.000 0.257 6 P C -0.891 176.429 177.300 0.034 0.000 1.189 6 P CA 0.845 63.968 63.100 0.038 0.000 0.780 6 P CB 0.540 32.262 31.700 0.037 0.000 0.772 7 Q N 1.467 121.291 119.800 0.040 0.000 2.297 7 Q HA 0.585 4.925 4.340 0.000 0.000 0.268 7 Q C -0.125 175.905 176.000 0.051 0.000 1.045 7 Q CA -1.234 54.589 55.803 0.033 0.000 0.861 7 Q CB 2.051 30.805 28.738 0.027 0.000 1.344 7 Q HN 0.228 nan 8.270 nan 0.000 0.452 8 V N 0.546 120.482 119.914 0.036 0.000 3.177 8 V HA 0.552 4.672 4.120 0.000 0.000 0.319 8 V C -0.635 175.498 176.094 0.065 0.000 1.125 8 V CA -0.917 61.421 62.300 0.063 0.000 1.029 8 V CB 1.831 33.633 31.823 -0.036 0.000 1.119 8 V HN 0.668 nan 8.190 nan 0.000 0.452 9 K N 1.787 122.254 120.400 0.112 0.000 2.762 9 K HA 0.474 4.794 4.320 0.000 0.000 0.272 9 K C -1.380 175.305 176.600 0.141 0.000 1.093 9 K CA -0.296 56.052 56.287 0.101 0.000 1.048 9 K CB 1.400 33.959 32.500 0.098 0.000 1.304 9 K HN 0.539 nan 8.250 nan 0.000 0.511 10 I N 3.043 123.676 120.570 0.106 0.000 2.556 10 I HA 0.135 4.305 4.170 0.000 0.000 0.284 10 I C 1.018 177.208 176.117 0.121 0.000 1.114 10 I CA -0.057 61.322 61.300 0.131 0.000 1.418 10 I CB 0.353 38.391 38.000 0.064 0.000 1.394 10 I HN 0.407 nan 8.210 nan 0.000 0.552 11 R N 4.018 124.595 120.500 0.129 0.000 2.544 11 R HA 0.338 4.678 4.340 0.000 0.000 0.205 11 R C -0.001 176.355 176.300 0.094 0.000 1.324 11 R CA -0.916 55.248 56.100 0.105 0.000 1.008 11 R CB 0.245 30.579 30.300 0.057 0.000 2.138 11 R HN 0.548 nan 8.270 nan 0.000 0.514 12 E N 0.013 120.262 120.200 0.082 0.000 2.521 12 E HA 0.062 4.412 4.350 0.000 0.000 0.270 12 E C -0.803 175.840 176.600 0.072 0.000 1.082 12 E CA 0.625 57.067 56.400 0.070 0.000 0.997 12 E CB 0.303 30.039 29.700 0.060 0.000 0.990 12 E HN 0.538 nan 8.360 nan 0.000 0.458 13 A N 1.932 124.788 122.820 0.060 0.000 2.599 13 A HA 0.274 4.594 4.320 0.000 0.000 0.300 13 A C -0.105 177.505 177.584 0.043 0.000 1.151 13 A CA -0.529 51.543 52.037 0.058 0.000 0.883 13 A CB 0.149 19.183 19.000 0.057 0.000 1.480 13 A HN 0.504 nan 8.150 nan 0.000 0.401 14 S N 1.387 117.112 115.700 0.041 0.000 2.393 14 S HA 0.379 4.849 4.470 0.000 0.000 0.255 14 S C 1.210 175.827 174.600 0.028 0.000 1.210 14 S CA 0.379 58.598 58.200 0.032 0.000 1.013 14 S CB 0.375 63.593 63.200 0.030 0.000 1.055 14 S HN 0.674 nan 8.310 nan 0.000 0.483 15 K N -0.114 120.300 120.400 0.024 0.000 2.393 15 K HA 0.084 4.404 4.320 0.000 0.000 0.193 15 K C 0.011 176.625 176.600 0.023 0.000 1.026 15 K CA 0.543 56.842 56.287 0.020 0.000 1.064 15 K CB 0.003 32.512 32.500 0.015 0.000 0.833 15 K HN 0.492 nan 8.250 nan 0.000 0.521 16 D N -0.481 119.935 120.400 0.028 0.000 2.461 16 D HA 0.089 4.729 4.640 0.000 0.000 0.266 16 D C -0.109 176.215 176.300 0.041 0.000 1.085 16 D CA 0.195 54.214 54.000 0.031 0.000 0.887 16 D CB 0.476 41.293 40.800 0.027 0.000 1.309 16 D HN 0.195 nan 8.370 nan 0.000 0.498 17 N N -0.086 118.642 118.700 0.047 0.000 2.453 17 N HA 0.537 5.277 4.740 0.000 0.000 0.290 17 N C -0.950 174.607 175.510 0.078 0.000 1.250 17 N CA -0.643 52.445 53.050 0.062 0.000 0.815 17 N CB 3.309 41.830 38.487 0.056 0.000 1.381 17 N HN -0.333 nan 8.380 nan 0.000 0.510 18 V N 0.705 120.688 119.914 0.115 0.000 2.939 18 V HA 0.022 4.142 4.120 0.000 0.000 0.320 18 V C -0.611 175.643 176.094 0.267 0.000 1.101 18 V CA -0.589 61.805 62.300 0.156 0.000 1.345 18 V CB 0.612 32.516 31.823 0.135 0.000 1.079 18 V HN 0.684 nan 8.190 nan 0.000 0.549 19 D N 2.903 123.403 120.400 0.165 0.000 2.488 19 D HA 0.228 4.868 4.640 0.000 0.000 0.238 19 D C -0.337 176.080 176.300 0.196 0.000 1.138 19 D CA 0.788 54.850 54.000 0.103 0.000 0.873 19 D CB 0.766 41.586 40.800 0.034 0.000 1.183 19 D HN 0.391 nan 8.370 nan 0.000 0.458 20 F N 0.854 120.794 119.950 -0.016 0.000 2.877 20 F HA 0.539 5.066 4.527 0.000 0.000 0.319 20 F C -1.555 174.198 175.800 -0.079 0.000 1.174 20 F CA -1.174 56.804 58.000 -0.036 0.000 0.903 20 F CB 0.914 39.905 39.000 -0.016 0.000 1.357 20 F HN 0.076 nan 8.300 nan 0.000 0.472 21 I N 3.050 123.678 120.570 0.097 0.000 2.466 21 I HA 0.345 4.515 4.170 0.000 0.000 0.279 21 I C -1.126 175.045 176.117 0.091 0.000 1.033 21 I CA -0.467 60.753 61.300 -0.134 0.000 1.123 21 I CB 1.583 39.462 38.000 -0.203 0.000 1.237 21 I HN 0.525 nan 8.210 nan 0.000 0.460 22 L N 6.489 127.778 121.223 0.110 0.000 2.367 22 L HA 0.396 4.736 4.340 0.000 0.000 0.275 22 L C 0.218 177.185 176.870 0.162 0.000 1.129 22 L CA 0.408 55.398 54.840 0.250 0.000 0.839 22 L CB 0.825 43.081 42.059 0.329 0.000 1.133 22 L HN 0.734 nan 8.230 nan 0.000 0.453 23 S N 2.253 118.032 115.700 0.132 0.000 2.588 23 S HA 0.446 4.916 4.470 0.000 0.000 0.275 23 S C -0.362 174.298 174.600 0.100 0.000 1.130 23 S CA -0.864 57.392 58.200 0.095 0.000 0.855 23 S CB 1.553 64.759 63.200 0.010 0.000 1.116 23 S HN 0.716 nan 8.310 nan 0.000 0.472 24 N N -0.790 117.965 118.700 0.092 0.000 2.725 24 N HA -0.141 4.600 4.740 0.000 0.000 0.256 24 N C -0.434 175.135 175.510 0.098 0.000 1.087 24 N CA 0.853 53.949 53.050 0.078 0.000 0.690 24 N CB -1.658 36.858 38.487 0.048 0.000 0.891 24 N HN 1.553 nan 8.380 nan 0.000 0.553 25 V N -3.006 117.001 119.914 0.155 0.000 3.080 25 V HA 0.786 4.906 4.120 0.000 0.000 0.311 25 V C -0.654 175.525 176.094 0.142 0.000 1.389 25 V CA -0.853 61.516 62.300 0.115 0.000 1.049 25 V CB 1.895 33.760 31.823 0.070 0.000 1.078 25 V HN 0.138 nan 8.190 nan 0.000 0.468 26 D N 0.268 120.704 120.400 0.059 0.000 2.248 26 D HA 0.602 5.242 4.640 0.000 0.000 0.246 26 D C 0.664 176.937 176.300 -0.045 0.000 1.027 26 D CA -0.493 53.544 54.000 0.061 0.000 0.853 26 D CB 2.047 42.864 40.800 0.029 0.000 1.243 26 D HN 0.695 nan 8.370 nan 0.000 0.462 27 L N 2.927 124.154 121.223 0.006 0.000 2.011 27 L HA -0.314 4.026 4.340 0.000 0.000 0.225 27 L C 1.998 178.741 176.870 -0.213 0.000 1.084 27 L CA 2.666 57.380 54.840 -0.212 0.000 0.791 27 L CB -0.902 41.123 42.059 -0.057 0.000 0.898 27 L HN 0.606 nan 8.230 nan 0.000 0.440 28 A N -0.513 122.250 122.820 -0.094 0.000 1.879 28 A HA -0.474 3.846 4.320 0.000 0.000 0.234 28 A C 2.463 179.989 177.584 -0.098 0.000 1.742 28 A CA 3.633 55.625 52.037 -0.075 0.000 0.775 28 A CB -1.352 17.624 19.000 -0.040 0.000 0.849 28 A HN 0.731 nan 8.150 nan 0.000 0.487 29 M N -0.748 118.797 119.600 -0.091 0.000 2.108 29 M HA -0.212 4.268 4.480 0.000 0.000 0.257 29 M C 2.171 178.405 176.300 -0.110 0.000 1.071 29 M CA 2.332 57.582 55.300 -0.082 0.000 1.093 29 M CB -0.374 32.188 32.600 -0.063 0.000 1.345 29 M HN 0.565 nan 8.290 nan 0.000 0.403 30 A N 0.708 123.399 122.820 -0.215 0.000 1.842 30 A HA -0.302 4.018 4.320 0.000 0.000 0.217 30 A C 1.809 179.369 177.584 -0.039 0.000 1.206 30 A CA 2.517 54.426 52.037 -0.213 0.000 0.630 30 A CB -1.481 17.154 19.000 -0.609 0.000 0.839 30 A HN 0.730 nan 8.150 nan 0.000 0.447 31 N N -0.330 118.315 118.700 -0.091 0.000 2.007 31 N HA -0.173 4.567 4.740 0.000 0.000 0.197 31 N C 1.850 177.287 175.510 -0.121 0.000 1.050 31 N CA 2.421 55.352 53.050 -0.199 0.000 0.856 31 N CB -0.376 37.969 38.487 -0.237 0.000 1.050 31 N HN 0.382 nan 8.380 nan 0.000 0.423 32 S N 0.186 115.831 115.700 -0.090 0.000 2.406 32 S HA -0.263 4.207 4.470 0.000 0.000 0.242 32 S C 1.820 176.396 174.600 -0.039 0.000 1.079 32 S CA 1.695 59.859 58.200 -0.059 0.000 1.133 32 S CB -0.927 62.245 63.200 -0.047 0.000 1.005 32 S HN 0.489 nan 8.310 nan 0.000 0.443 33 L N 2.448 123.656 121.223 -0.025 0.000 1.989 33 L HA -0.126 4.215 4.340 0.000 0.000 0.211 33 L C 2.347 179.225 176.870 0.014 0.000 1.071 33 L CA 2.259 57.102 54.840 0.005 0.000 0.749 33 L CB -0.795 41.281 42.059 0.027 0.000 0.890 33 L HN 0.281 nan 8.230 nan 0.000 0.431 34 R N -0.084 120.420 120.500 0.006 0.000 2.168 34 R HA -0.295 4.045 4.340 0.000 0.000 0.242 34 R C 2.326 178.612 176.300 -0.023 0.000 1.123 34 R CA 2.800 58.896 56.100 -0.007 0.000 0.928 34 R CB -0.467 29.750 30.300 -0.139 0.000 0.873 34 R HN 0.495 nan 8.270 nan 0.000 0.434 35 R N 0.122 120.590 120.500 -0.053 0.000 2.080 35 R HA -0.098 4.242 4.340 0.000 0.000 0.236 35 R C 2.466 178.761 176.300 -0.008 0.000 1.137 35 R CA 1.798 57.876 56.100 -0.037 0.000 0.943 35 R CB -0.894 29.377 30.300 -0.048 0.000 0.846 35 R HN 0.142 nan 8.270 nan 0.000 0.431 36 V N 2.129 122.040 119.914 -0.005 0.000 2.278 36 V HA -0.331 3.789 4.120 0.000 0.000 0.251 36 V C 2.536 178.642 176.094 0.020 0.000 1.062 36 V CA 2.216 64.521 62.300 0.008 0.000 1.038 36 V CB -0.617 31.210 31.823 0.007 0.000 0.646 36 V HN 0.339 nan 8.190 nan 0.000 0.447 37 M N -0.829 118.787 119.600 0.026 0.000 2.202 37 M HA -0.178 4.302 4.480 0.000 0.000 0.262 37 M C 2.129 178.452 176.300 0.038 0.000 1.063 37 M CA 1.699 57.022 55.300 0.038 0.000 1.097 37 M CB -0.487 32.146 32.600 0.056 0.000 1.382 37 M HN 0.306 nan 8.290 nan 0.000 0.413 38 I N -0.060 120.528 120.570 0.029 0.000 2.163 38 I HA -0.140 4.030 4.170 0.000 0.000 0.240 38 I C 2.248 178.390 176.117 0.041 0.000 1.081 38 I CA 1.732 63.050 61.300 0.030 0.000 1.353 38 I CB -1.567 36.442 38.000 0.016 0.000 1.054 38 I HN 0.205 nan 8.210 nan 0.000 0.407 39 A N -0.549 122.295 122.820 0.039 0.000 2.419 39 A HA 0.205 4.525 4.320 0.000 0.000 0.233 39 A C 1.456 179.072 177.584 0.054 0.000 1.217 39 A CA -0.133 51.936 52.037 0.054 0.000 0.944 39 A CB 0.012 19.042 19.000 0.050 0.000 1.025 39 A HN 0.391 nan 8.150 nan 0.000 0.524 40 E N -0.423 119.801 120.200 0.040 0.000 2.603 40 E HA 0.212 4.562 4.350 0.000 0.000 0.211 40 E C -1.041 175.579 176.600 0.032 0.000 0.995 40 E CA -0.292 56.128 56.400 0.035 0.000 0.990 40 E CB 0.558 30.272 29.700 0.023 0.000 1.036 40 E HN 0.466 nan 8.360 nan 0.000 0.475 41 I N 2.722 123.313 120.570 0.035 0.000 2.352 41 I HA 0.136 4.306 4.170 0.000 0.000 0.290 41 I C -2.319 173.807 176.117 0.016 0.000 1.036 41 I CA -2.460 58.856 61.300 0.026 0.000 1.336 41 I CB 0.313 38.331 38.000 0.029 0.000 1.407 41 I HN -0.224 nan 8.210 nan 0.000 0.497 42 P HA 0.173 nan 4.420 nan 0.000 0.267 42 P C -0.568 176.692 177.300 -0.066 0.000 1.209 42 P CA 0.167 63.215 63.100 -0.086 0.000 0.763 42 P CB 0.585 32.221 31.700 -0.106 0.000 0.816 43 T N 2.515 117.033 114.554 -0.059 0.000 2.838 43 T HA 0.585 4.935 4.350 0.000 0.000 0.292 43 T C -0.958 173.803 174.700 0.102 0.000 1.113 43 T CA -0.586 61.545 62.100 0.050 0.000 1.008 43 T CB 0.965 69.923 68.868 0.150 0.000 1.259 43 T HN 0.201 nan 8.240 nan 0.000 0.520 44 L N 1.020 122.341 121.223 0.162 0.000 2.342 44 L HA 0.920 5.260 4.340 0.000 0.000 0.271 44 L C -1.102 175.921 176.870 0.254 0.000 1.008 44 L CA -0.404 54.563 54.840 0.211 0.000 0.818 44 L CB 1.255 43.361 42.059 0.079 0.000 1.296 44 L HN 0.873 nan 8.230 nan 0.000 0.427 45 A N 4.357 127.354 122.820 0.295 0.000 2.608 45 A HA 0.489 4.809 4.320 0.000 0.000 0.292 45 A C -0.957 176.638 177.584 0.018 0.000 1.066 45 A CA -0.693 51.355 52.037 0.018 0.000 0.676 45 A CB 0.746 19.532 19.000 -0.357 0.000 1.277 45 A HN 0.672 nan 8.150 nan 0.000 0.413 46 I N 0.578 121.115 120.570 -0.055 0.000 2.872 46 I HA 0.049 4.219 4.170 0.000 0.000 0.291 46 I C 0.816 176.910 176.117 -0.037 0.000 1.216 46 I CA 1.379 62.667 61.300 -0.020 0.000 1.424 46 I CB 0.782 38.761 38.000 -0.036 0.000 1.351 46 I HN 0.986 nan 8.210 nan 0.000 0.592 47 D N 1.846 122.272 120.400 0.045 0.000 2.412 47 D HA 0.055 4.695 4.640 0.000 0.000 0.326 47 D C -0.302 176.049 176.300 0.084 0.000 1.209 47 D CA 0.051 54.094 54.000 0.072 0.000 0.876 47 D CB 0.664 41.601 40.800 0.229 0.000 1.344 47 D HN 0.347 nan 8.370 nan 0.000 0.503 48 S N 0.147 115.892 115.700 0.076 0.000 2.575 48 S HA 0.644 5.114 4.470 0.000 0.000 0.278 48 S C -1.630 173.000 174.600 0.051 0.000 1.139 48 S CA -0.499 57.740 58.200 0.064 0.000 0.954 48 S CB 1.464 64.708 63.200 0.074 0.000 1.054 48 S HN -0.034 nan 8.310 nan 0.000 0.483 49 V N 4.580 124.517 119.914 0.038 0.000 2.443 49 V HA 0.467 4.587 4.120 0.000 0.000 0.293 49 V C -0.272 175.837 176.094 0.025 0.000 1.021 49 V CA -0.673 61.646 62.300 0.031 0.000 0.848 49 V CB 1.560 33.400 31.823 0.027 0.000 0.998 49 V HN 0.894 nan 8.190 nan 0.000 0.424 50 E N 3.382 123.597 120.200 0.024 0.000 2.014 50 E HA 0.418 4.768 4.350 0.000 0.000 0.275 50 E C -0.881 175.727 176.600 0.012 0.000 0.997 50 E CA -0.330 56.081 56.400 0.018 0.000 0.804 50 E CB 1.450 31.164 29.700 0.022 0.000 1.090 50 E HN 0.547 nan 8.360 nan 0.000 0.401 51 V N 4.924 124.843 119.914 0.009 0.000 2.389 51 V HA 0.024 4.145 4.120 0.000 0.000 0.264 51 V C 1.140 177.233 176.094 -0.002 0.000 1.049 51 V CA 0.130 62.432 62.300 0.003 0.000 0.932 51 V CB 1.114 32.940 31.823 0.004 0.000 1.011 51 V HN 0.793 nan 8.190 nan 0.000 0.475 52 E N 3.626 123.822 120.200 -0.007 0.000 2.035 52 E HA 0.025 4.376 4.350 0.000 0.000 0.191 52 E C 0.060 176.647 176.600 -0.021 0.000 0.966 52 E CA 0.851 57.244 56.400 -0.011 0.000 0.823 52 E CB 0.461 30.154 29.700 -0.011 0.000 0.791 52 E HN 0.679 nan 8.360 nan 0.000 0.459 53 T N 0.570 115.105 114.554 -0.032 0.000 2.921 53 T HA 0.372 4.722 4.350 0.000 0.000 0.297 53 T C -1.316 173.351 174.700 -0.056 0.000 1.013 53 T CA -0.798 61.273 62.100 -0.048 0.000 0.990 53 T CB 1.402 70.230 68.868 -0.068 0.000 1.023 53 T HN 0.221 nan 8.240 nan 0.000 0.447 54 N N 0.675 119.345 118.700 -0.050 0.000 2.454 54 N HA 0.382 5.122 4.740 0.000 0.000 0.291 54 N C -0.114 175.369 175.510 -0.045 0.000 1.079 54 N CA -0.647 52.374 53.050 -0.047 0.000 0.893 54 N CB 1.585 40.056 38.487 -0.027 0.000 1.512 54 N HN 0.365 nan 8.380 nan 0.000 0.497 55 T N 0.537 115.058 114.554 -0.056 0.000 3.084 55 T HA 0.173 4.523 4.350 0.000 0.000 0.270 55 T C 0.300 174.982 174.700 -0.030 0.000 1.008 55 T CA -0.048 62.025 62.100 -0.045 0.000 0.900 55 T CB -0.113 68.717 68.868 -0.063 0.000 1.084 55 T HN 0.546 nan 8.240 nan 0.000 0.538 56 T N 2.028 116.565 114.554 -0.029 0.000 2.734 56 T HA 0.122 4.472 4.350 0.000 0.000 0.314 56 T C 1.848 176.545 174.700 -0.005 0.000 1.057 56 T CA -0.333 61.754 62.100 -0.022 0.000 1.047 56 T CB 0.866 69.713 68.868 -0.034 0.000 0.991 56 T HN -0.005 nan 8.240 nan 0.000 0.540 57 V N -0.223 119.690 119.914 -0.001 0.000 2.951 57 V HA 0.073 4.193 4.120 0.000 0.000 0.255 57 V C 1.011 177.133 176.094 0.048 0.000 1.088 57 V CA 0.659 62.970 62.300 0.019 0.000 1.109 57 V CB -0.776 31.057 31.823 0.017 0.000 0.724 57 V HN 0.538 nan 8.190 nan 0.000 0.471 58 L N 1.220 122.465 121.223 0.036 0.000 2.371 58 L HA 0.595 4.935 4.340 0.000 0.000 0.272 58 L C 0.444 177.383 176.870 0.116 0.000 1.124 58 L CA 0.362 55.259 54.840 0.094 0.000 0.816 58 L CB 0.830 42.845 42.059 -0.074 0.000 1.129 58 L HN 0.267 nan 8.230 nan 0.000 0.448 59 A N 2.184 125.134 122.820 0.216 0.000 2.304 59 A HA 0.363 4.683 4.320 0.000 0.000 0.301 59 A C 0.801 178.473 177.584 0.147 0.000 1.132 59 A CA -0.492 51.629 52.037 0.139 0.000 0.819 59 A CB 0.394 19.457 19.000 0.105 0.000 1.094 59 A HN 0.840 nan 8.150 nan 0.000 0.492 60 D N 1.053 121.502 120.400 0.081 0.000 2.421 60 D HA -0.286 4.354 4.640 0.000 0.000 0.195 60 D C 1.734 178.094 176.300 0.099 0.000 1.022 60 D CA 2.306 56.346 54.000 0.067 0.000 0.871 60 D CB -0.129 40.694 40.800 0.039 0.000 1.026 60 D HN 0.821 nan 8.370 nan 0.000 0.462 61 E N 0.466 120.721 120.200 0.091 0.000 2.501 61 E HA -0.198 4.152 4.350 0.000 0.000 0.203 61 E C 1.713 178.429 176.600 0.192 0.000 1.072 61 E CA 0.551 57.009 56.400 0.096 0.000 0.885 61 E CB -0.618 29.103 29.700 0.036 0.000 0.813 61 E HN 0.572 nan 8.360 nan 0.000 0.556 62 F N 0.786 120.752 119.950 0.028 0.000 2.148 62 F HA 0.048 4.575 4.527 0.000 0.000 0.285 62 F C 2.290 178.128 175.800 0.063 0.000 1.092 62 F CA 0.124 58.155 58.000 0.052 0.000 1.218 62 F CB 0.088 39.103 39.000 0.025 0.000 1.059 62 F HN -0.131 nan 8.300 nan 0.000 0.490 63 I N 1.103 121.742 120.570 0.115 0.000 2.151 63 I HA -0.377 3.793 4.170 0.000 0.000 0.243 63 I C 2.765 178.897 176.117 0.026 0.000 1.080 63 I CA 1.347 62.621 61.300 -0.043 0.000 1.339 63 I CB -0.868 37.106 38.000 -0.043 0.000 1.039 63 I HN 0.233 nan 8.210 nan 0.000 0.409 64 A N 0.152 123.021 122.820 0.081 0.000 1.948 64 A HA -0.342 3.978 4.320 0.000 0.000 0.220 64 A C 2.197 179.854 177.584 0.121 0.000 1.177 64 A CA 2.436 54.521 52.037 0.080 0.000 0.636 64 A CB -1.016 18.033 19.000 0.082 0.000 0.815 64 A HN 0.580 nan 8.150 nan 0.000 0.449 65 H N 0.163 119.274 119.070 0.068 0.000 2.321 65 H HA -0.060 4.496 4.556 0.000 0.000 0.300 65 H C 2.210 177.556 175.328 0.030 0.000 1.087 65 H CA 2.052 58.143 56.048 0.072 0.000 1.319 65 H CB -0.193 29.655 29.762 0.144 0.000 1.379 65 H HN 0.505 nan 8.280 nan 0.000 0.501 66 R N 0.176 120.623 120.500 -0.087 0.000 2.088 66 R HA -0.123 4.217 4.340 0.000 0.000 0.232 66 R C 2.665 178.870 176.300 -0.158 0.000 1.136 66 R CA 1.612 57.584 56.100 -0.212 0.000 0.926 66 R CB -0.930 29.265 30.300 -0.174 0.000 0.837 66 R HN 0.309 nan 8.270 nan 0.000 0.429 67 L N 0.560 121.728 121.223 -0.091 0.000 2.113 67 L HA -0.273 4.067 4.340 0.000 0.000 0.221 67 L C 2.635 179.448 176.870 -0.095 0.000 1.084 67 L CA 1.759 56.556 54.840 -0.072 0.000 0.787 67 L CB -1.221 40.816 42.059 -0.036 0.000 0.893 67 L HN 0.487 nan 8.230 nan 0.000 0.440 68 G N -0.146 108.592 108.800 -0.103 0.000 2.421 68 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 68 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 68 G C 1.452 176.215 174.900 -0.227 0.000 1.171 68 G CA 0.663 45.664 45.100 -0.164 0.000 0.775 68 G HN 0.180 nan 8.290 nan 0.000 0.543 69 L N 0.597 121.682 121.223 -0.231 0.000 2.131 69 L HA 0.105 4.445 4.340 0.000 0.000 0.210 69 L C 0.986 177.760 176.870 -0.159 0.000 1.092 69 L CA 0.244 54.949 54.840 -0.226 0.000 0.759 69 L CB -0.681 41.226 42.059 -0.254 0.000 0.903 69 L HN 0.056 nan 8.230 nan 0.000 0.435 70 I N 1.970 122.462 120.570 -0.130 0.000 2.828 70 I HA -0.042 4.128 4.170 0.000 0.000 0.292 70 I C -1.675 174.399 176.117 -0.073 0.000 1.206 70 I CA -1.269 59.981 61.300 -0.083 0.000 1.420 70 I CB -0.591 37.373 38.000 -0.060 0.000 1.368 70 I HN 0.041 nan 8.210 nan 0.000 0.556 71 P HA 0.283 nan 4.420 nan 0.000 0.274 71 P C -0.795 176.501 177.300 -0.006 0.000 1.237 71 P CA -0.261 62.821 63.100 -0.030 0.000 0.793 71 P CB 1.165 32.855 31.700 -0.016 0.000 0.977 72 L N -0.104 121.125 121.223 0.010 0.000 2.359 72 L HA 0.368 4.708 4.340 0.000 0.000 0.256 72 L C 0.097 176.993 176.870 0.044 0.000 1.026 72 L CA -1.273 53.584 54.840 0.029 0.000 0.828 72 L CB 1.964 44.035 42.059 0.021 0.000 1.406 72 L HN 0.256 nan 8.230 nan 0.000 0.413 73 Q N 1.119 120.957 119.800 0.064 0.000 2.313 73 Q HA 0.268 4.608 4.340 0.000 0.000 0.266 73 Q C -0.616 175.411 176.000 0.045 0.000 0.989 73 Q CA 0.122 55.966 55.803 0.069 0.000 0.890 73 Q CB 0.940 29.752 28.738 0.123 0.000 1.200 73 Q HN 0.545 nan 8.270 nan 0.000 0.396 74 S N 3.402 119.124 115.700 0.037 0.000 2.598 74 S HA 0.212 4.682 4.470 0.000 0.000 0.209 74 S C 0.437 175.046 174.600 0.016 0.000 1.029 74 S CA -0.550 57.664 58.200 0.024 0.000 1.172 74 S CB -0.185 63.033 63.200 0.031 0.000 1.427 74 S HN 0.759 nan 8.310 nan 0.000 0.418 75 M N 1.421 121.031 119.600 0.018 0.000 2.257 75 M HA 0.098 4.578 4.480 0.000 0.000 0.260 75 M C 0.645 176.948 176.300 0.005 0.000 1.102 75 M CA 1.509 56.817 55.300 0.012 0.000 1.169 75 M CB 0.016 32.626 32.600 0.016 0.000 1.323 75 M HN 0.217 nan 8.290 nan 0.000 0.447 76 D N 0.995 121.398 120.400 0.006 0.000 2.392 76 D HA -0.092 4.548 4.640 0.000 0.000 0.228 76 D C 1.703 177.997 176.300 -0.011 0.000 1.003 76 D CA 0.484 54.484 54.000 0.000 0.000 0.917 76 D CB -0.503 40.300 40.800 0.004 0.000 0.890 76 D HN 0.430 nan 8.370 nan 0.000 0.532 77 I N 1.404 121.963 120.570 -0.018 0.000 2.210 77 I HA -0.357 3.813 4.170 0.000 0.000 0.249 77 I C 1.392 177.478 176.117 -0.051 0.000 1.047 77 I CA 1.595 62.870 61.300 -0.042 0.000 1.323 77 I CB 0.019 37.986 38.000 -0.054 0.000 1.017 77 I HN -0.016 nan 8.210 nan 0.000 0.427 78 E N 0.473 120.653 120.200 -0.033 0.000 2.445 78 E HA -0.194 4.156 4.350 0.000 0.000 0.204 78 E C 0.476 177.071 176.600 -0.008 0.000 1.194 78 E CA 0.380 56.768 56.400 -0.021 0.000 0.950 78 E CB -0.249 29.447 29.700 -0.006 0.000 0.976 78 E HN 0.695 nan 8.360 nan 0.000 0.519 79 Q N -0.138 119.654 119.800 -0.014 0.000 2.063 79 Q HA 0.217 4.558 4.340 0.000 0.000 0.258 79 Q C -0.644 175.352 176.000 -0.007 0.000 0.855 79 Q CA -0.304 55.498 55.803 -0.002 0.000 1.057 79 Q CB 0.272 29.010 28.738 0.001 0.000 1.267 79 Q HN 0.009 nan 8.270 nan 0.000 0.419 80 L N 1.143 122.353 121.223 -0.022 0.000 2.457 80 L HA 0.474 4.815 4.340 0.000 0.000 0.266 80 L C -0.825 176.024 176.870 -0.036 0.000 0.979 80 L CA -0.185 54.637 54.840 -0.030 0.000 0.857 80 L CB 1.810 43.837 42.059 -0.053 0.000 1.213 80 L HN 0.151 nan 8.230 nan 0.000 0.418 81 E N 2.978 123.187 120.200 0.015 0.000 2.404 81 E HA 0.106 4.456 4.350 0.000 0.000 0.261 81 E C -1.071 175.574 176.600 0.076 0.000 1.074 81 E CA -0.114 56.329 56.400 0.072 0.000 0.917 81 E CB 0.531 30.285 29.700 0.090 0.000 0.965 81 E HN 0.419 nan 8.360 nan 0.000 0.433 82 Y N 1.508 121.778 120.300 -0.051 0.000 2.544 82 Y HA -0.084 4.466 4.550 0.000 0.000 0.330 82 Y C 1.689 177.558 175.900 -0.051 0.000 1.136 82 Y CA 0.244 58.301 58.100 -0.070 0.000 1.417 82 Y CB 0.574 38.974 38.460 -0.100 0.000 1.229 82 Y HN 0.570 nan 8.280 nan 0.000 0.532 83 S N 2.448 118.216 115.700 0.113 0.000 2.429 83 S HA -0.347 4.123 4.470 0.000 0.000 0.251 83 S C 1.643 176.265 174.600 0.037 0.000 1.104 83 S CA 2.183 60.430 58.200 0.078 0.000 1.130 83 S CB -0.399 62.851 63.200 0.083 0.000 1.000 83 S HN 0.783 nan 8.310 nan 0.000 0.449 84 R N 0.927 121.442 120.500 0.026 0.000 2.808 84 R HA 0.048 4.388 4.340 0.000 0.000 0.215 84 R C -0.158 176.078 176.300 -0.106 0.000 1.569 84 R CA 0.998 57.070 56.100 -0.046 0.000 1.396 84 R CB -0.320 29.942 30.300 -0.063 0.000 1.048 84 R HN 0.339 nan 8.270 nan 0.000 0.501 85 D N -0.972 119.369 120.400 -0.099 0.000 2.017 85 D HA -0.043 4.598 4.640 0.000 0.000 0.336 85 D C -0.166 176.014 176.300 -0.201 0.000 1.104 85 D CA -0.217 53.669 54.000 -0.191 0.000 0.965 85 D CB -0.531 40.215 40.800 -0.090 0.000 1.864 85 D HN 0.205 nan 8.370 nan 0.000 0.538 86 c N 3.470 122.054 118.600 -0.028 0.000 2.421 86 c HA -0.043 4.527 4.570 0.000 0.000 0.401 86 c C 1.573 175.705 174.090 0.069 0.000 1.493 86 c CA -0.144 56.227 56.329 0.070 0.000 1.416 86 c CB -2.311 40.248 42.510 0.083 0.000 2.451 86 c HN 0.127 nan 8.230 nan 0.000 0.624 87 F N 4.242 124.206 119.950 0.024 0.000 2.649 87 F HA -0.037 4.491 4.527 0.000 0.000 0.293 87 F C 2.010 177.825 175.800 0.024 0.000 1.210 87 F CA 0.526 58.538 58.000 0.020 0.000 1.486 87 F CB -1.226 37.783 39.000 0.014 0.000 1.121 87 F HN 0.802 nan 8.300 nan 0.000 0.616 88 C N -0.575 118.829 119.300 0.174 0.000 2.500 88 C HA 0.359 4.819 4.460 0.000 0.000 0.367 88 C C 0.585 175.629 174.990 0.090 0.000 1.283 88 C CA -1.255 57.838 59.018 0.125 0.000 2.456 88 C CB 0.788 28.595 27.740 0.113 0.000 2.457 88 C HN 0.511 nan 8.230 nan 0.000 0.632 89 E N 1.689 121.934 120.200 0.076 0.000 2.105 89 E HA 0.245 4.595 4.350 0.000 0.000 0.285 89 E C 0.027 176.654 176.600 0.045 0.000 1.055 89 E CA 0.418 56.848 56.400 0.050 0.000 0.843 89 E CB 0.265 29.989 29.700 0.041 0.000 1.067 89 E HN 0.908 nan 8.360 nan 0.000 0.398 90 D N 2.886 123.302 120.400 0.026 0.000 3.979 90 D HA -0.231 4.409 4.640 0.000 0.000 0.197 90 D C -0.752 175.590 176.300 0.069 0.000 0.939 90 D CA 2.219 56.212 54.000 -0.011 0.000 2.262 90 D CB -1.165 39.580 40.800 -0.091 0.000 1.166 90 D HN 0.908 nan 8.370 nan 0.000 0.467 91 H N -1.410 117.677 119.070 0.029 0.000 3.137 91 H HA 0.563 5.119 4.556 0.000 0.000 0.336 91 H C -0.597 174.749 175.328 0.030 0.000 1.055 91 H CA -0.827 55.239 56.048 0.031 0.000 1.349 91 H CB 0.656 30.437 29.762 0.032 0.000 1.939 91 H HN 0.526 nan 8.280 nan 0.000 0.487 92 c N 2.409 121.069 118.600 0.100 0.000 2.470 92 c HA 0.352 4.923 4.570 0.000 0.000 0.341 92 c C 1.399 175.460 174.090 -0.049 0.000 1.190 92 c CA -0.537 55.805 56.329 0.021 0.000 1.904 92 c CB 1.688 44.233 42.510 0.060 0.000 2.354 92 c HN 1.004 nan 8.230 nan 0.000 0.509 93 D N 0.286 120.651 120.400 -0.059 0.000 2.228 93 D HA -0.175 4.465 4.640 0.000 0.000 0.203 93 D C 1.494 177.772 176.300 -0.036 0.000 0.988 93 D CA 1.440 55.400 54.000 -0.065 0.000 0.864 93 D CB -0.068 40.705 40.800 -0.044 0.000 0.928 93 D HN 0.729 nan 8.370 nan 0.000 0.469 94 K N 0.652 121.046 120.400 -0.009 0.000 2.505 94 K HA -0.022 4.298 4.320 0.000 0.000 0.192 94 K C 1.044 177.652 176.600 0.014 0.000 1.025 94 K CA 0.318 56.610 56.287 0.009 0.000 1.086 94 K CB 0.058 32.575 32.500 0.029 0.000 0.840 94 K HN 0.295 nan 8.250 nan 0.000 0.514 95 C N -2.323 116.979 119.300 0.004 0.000 3.981 95 C HA 0.379 4.839 4.460 0.000 0.000 0.306 95 C C -0.377 174.614 174.990 0.002 0.000 2.005 95 C CA -0.224 58.802 59.018 0.013 0.000 1.655 95 C CB -0.595 27.173 27.740 0.046 0.000 3.164 95 C HN 0.184 nan 8.230 nan 0.000 0.554 96 S N -0.343 115.341 115.700 -0.027 0.000 2.611 96 S HA 0.735 5.205 4.470 0.000 0.000 0.270 96 S C -1.444 173.115 174.600 -0.068 0.000 1.131 96 S CA -0.356 57.826 58.200 -0.030 0.000 0.826 96 S CB 1.119 64.314 63.200 -0.010 0.000 1.095 96 S HN 0.852 nan 8.310 nan 0.000 0.461 97 V N 0.948 120.834 119.914 -0.047 0.000 2.604 97 V HA 0.736 4.857 4.120 0.000 0.000 0.305 97 V C -0.550 175.515 176.094 -0.050 0.000 1.043 97 V CA -0.762 61.500 62.300 -0.062 0.000 0.888 97 V CB 1.654 33.443 31.823 -0.057 0.000 0.995 97 V HN 0.866 nan 8.190 nan 0.000 0.429 98 V N 5.175 125.052 119.914 -0.062 0.000 2.483 98 V HA 0.550 4.670 4.120 0.000 0.000 0.295 98 V C -0.310 175.770 176.094 -0.023 0.000 1.035 98 V CA -0.510 61.772 62.300 -0.031 0.000 0.896 98 V CB 1.681 33.481 31.823 -0.038 0.000 0.986 98 V HN 0.609 nan 8.190 nan 0.000 0.447 99 L N 3.771 124.991 121.223 -0.004 0.000 2.386 99 L HA 0.640 4.980 4.340 0.000 0.000 0.271 99 L C 0.098 176.972 176.870 0.007 0.000 0.993 99 L CA -0.276 54.562 54.840 -0.004 0.000 0.819 99 L CB 2.413 44.469 42.059 -0.004 0.000 1.294 99 L HN 0.636 nan 8.230 nan 0.000 0.414 100 T N 2.339 116.898 114.554 0.009 0.000 2.910 100 T HA 0.753 5.103 4.350 0.000 0.000 0.279 100 T C -0.879 173.830 174.700 0.015 0.000 0.989 100 T CA -0.626 61.483 62.100 0.014 0.000 0.968 100 T CB 2.122 70.999 68.868 0.015 0.000 1.135 100 T HN 0.354 nan 8.240 nan 0.000 0.562 101 L N 1.370 122.603 121.223 0.015 0.000 2.949 101 L HA 0.341 4.681 4.340 0.000 0.000 0.258 101 L C -1.735 175.144 176.870 0.015 0.000 0.941 101 L CA -0.208 54.642 54.840 0.016 0.000 1.053 101 L CB 1.213 43.277 42.059 0.009 0.000 1.550 101 L HN 0.724 nan 8.230 nan 0.000 0.493 102 Q N 3.094 122.910 119.800 0.026 0.000 2.394 102 Q HA 1.004 5.344 4.340 0.000 0.000 0.273 102 Q C -1.079 174.949 176.000 0.047 0.000 1.089 102 Q CA -0.687 55.134 55.803 0.029 0.000 0.812 102 Q CB 2.756 31.518 28.738 0.039 0.000 1.353 102 Q HN 0.880 nan 8.270 nan 0.000 0.438 103 A N 1.847 124.697 122.820 0.049 0.000 2.594 103 A HA 0.857 5.177 4.320 0.000 0.000 0.295 103 A C -2.036 175.628 177.584 0.134 0.000 1.071 103 A CA -0.501 51.587 52.037 0.085 0.000 0.685 103 A CB 1.474 20.502 19.000 0.047 0.000 1.285 103 A HN 0.698 nan 8.150 nan 0.000 0.405 104 F N 0.601 120.555 119.950 0.006 0.000 2.604 104 F HA 0.529 5.056 4.527 0.000 0.000 0.316 104 F C 0.595 176.398 175.800 0.006 0.000 1.136 104 F CA -0.587 57.416 58.000 0.005 0.000 0.989 104 F CB 1.751 40.755 39.000 0.006 0.000 1.258 104 F HN 0.911 nan 8.300 nan 0.000 0.451 105 G N 3.728 112.864 108.800 0.560 0.000 2.494 105 G HA2 0.155 4.115 3.960 0.000 0.000 0.297 105 G HA3 0.155 4.115 3.960 0.000 0.000 0.297 105 G C 0.135 175.132 174.900 0.163 0.000 0.971 105 G CA 0.011 45.276 45.100 0.274 0.000 1.378 105 G HN 0.849 nan 8.290 nan 0.000 0.456 106 E N 2.088 122.297 120.200 0.015 0.000 2.079 106 E HA 0.001 4.351 4.350 0.000 0.000 0.191 106 E C 2.202 178.767 176.600 -0.057 0.000 0.961 106 E CA 0.659 56.982 56.400 -0.129 0.000 0.823 106 E CB 0.094 29.706 29.700 -0.148 0.000 0.789 106 E HN 0.542 nan 8.360 nan 0.000 0.459 107 S N -0.100 115.590 115.700 -0.016 0.000 2.658 107 S HA -0.026 4.444 4.470 0.000 0.000 0.249 107 S C 0.764 175.366 174.600 0.004 0.000 1.363 107 S CA -0.052 58.145 58.200 -0.006 0.000 0.964 107 S CB 0.582 63.788 63.200 0.009 0.000 0.973 107 S HN 0.271 nan 8.310 nan 0.000 0.588 108 E N -0.114 120.089 120.200 0.005 0.000 2.869 108 E HA 0.234 4.585 4.350 0.000 0.000 0.207 108 E C -0.851 175.757 176.600 0.013 0.000 0.986 108 E CA -0.204 56.202 56.400 0.010 0.000 1.131 108 E CB 0.320 30.022 29.700 0.004 0.000 1.098 108 E HN 0.716 nan 8.360 nan 0.000 0.459 109 S N -0.672 115.038 115.700 0.017 0.000 2.680 109 S HA 0.103 4.573 4.470 0.000 0.000 0.153 109 S C -0.397 174.216 174.600 0.022 0.000 1.224 109 S CA -0.609 57.601 58.200 0.017 0.000 1.197 109 S CB 0.496 63.704 63.200 0.014 0.000 1.634 109 S HN 0.017 nan 8.310 nan 0.000 0.422 110 T N 1.668 116.236 114.554 0.024 0.000 1.803 110 T HA -0.139 4.211 4.350 0.000 0.000 0.613 110 T C 0.102 174.821 174.700 0.032 0.000 0.923 110 T CA 1.064 63.178 62.100 0.023 0.000 3.257 110 T CB -1.242 67.636 68.868 0.017 0.000 1.901 110 T HN 0.770 nan 8.240 nan 0.000 0.423 111 T N 5.651 120.227 114.554 0.037 0.000 2.889 111 T HA 0.436 4.786 4.350 0.000 0.000 0.291 111 T C 0.700 175.421 174.700 0.035 0.000 0.995 111 T CA -0.747 61.384 62.100 0.052 0.000 1.092 111 T CB 0.959 69.866 68.868 0.065 0.000 0.954 111 T HN 0.577 nan 8.240 nan 0.000 0.506 112 N N 0.436 119.177 118.700 0.068 0.000 2.384 112 N HA 0.616 5.356 4.740 0.000 0.000 0.301 112 N C -1.371 174.127 175.510 -0.019 0.000 1.133 112 N CA -0.846 52.194 53.050 -0.017 0.000 0.853 112 N CB 1.838 40.352 38.487 0.045 0.000 1.241 112 N HN 0.223 nan 8.380 nan 0.000 0.502 113 V N 2.531 122.304 119.914 -0.234 0.000 2.409 113 V HA 0.355 4.475 4.120 0.000 0.000 0.290 113 V C -1.217 174.706 176.094 -0.285 0.000 1.017 113 V CA -0.653 61.570 62.300 -0.128 0.000 0.841 113 V CB -0.066 31.698 31.823 -0.098 0.000 1.003 113 V HN 0.568 nan 8.190 nan 0.000 0.426 114 Y N 1.513 121.803 120.300 -0.017 0.000 2.567 114 Y HA 0.345 4.895 4.550 0.000 0.000 0.333 114 Y C 1.672 177.562 175.900 -0.017 0.000 1.106 114 Y CA -0.759 57.329 58.100 -0.020 0.000 1.157 114 Y CB 1.637 40.088 38.460 -0.015 0.000 1.277 114 Y HN 0.616 nan 8.280 nan 0.000 0.490 115 S N -0.543 115.239 115.700 0.136 0.000 2.584 115 S HA -0.170 4.301 4.470 0.000 0.000 0.240 115 S C 1.241 175.891 174.600 0.083 0.000 0.975 115 S CA 1.070 59.314 58.200 0.073 0.000 0.949 115 S CB -0.652 62.575 63.200 0.045 0.000 0.761 115 S HN 0.806 nan 8.310 nan 0.000 0.536 116 K N 1.043 121.511 120.400 0.112 0.000 2.305 116 K HA 0.072 4.392 4.320 0.000 0.000 0.199 116 K C 0.652 177.293 176.600 0.068 0.000 1.047 116 K CA 0.886 57.215 56.287 0.071 0.000 0.976 116 K CB -0.124 32.396 32.500 0.033 0.000 0.765 116 K HN 0.162 nan 8.250 nan 0.000 0.474 117 D N 1.501 121.952 120.400 0.086 0.000 2.363 117 D HA 0.035 4.675 4.640 0.000 0.000 0.226 117 D C 0.486 176.817 176.300 0.052 0.000 1.020 117 D CA 0.356 54.398 54.000 0.070 0.000 0.892 117 D CB 0.084 40.933 40.800 0.081 0.000 0.900 117 D HN 0.251 nan 8.370 nan 0.000 0.531 118 L N 0.783 122.036 121.223 0.049 0.000 2.439 118 L HA 0.184 4.525 4.340 0.000 0.000 0.269 118 L C 0.141 177.035 176.870 0.041 0.000 1.179 118 L CA -0.189 54.673 54.840 0.037 0.000 0.828 118 L CB 1.201 43.280 42.059 0.033 0.000 1.106 118 L HN -0.291 nan 8.230 nan 0.000 0.467 119 V N 3.741 123.672 119.914 0.027 0.000 2.577 119 V HA 0.384 4.504 4.120 0.000 0.000 0.303 119 V C 0.030 176.126 176.094 0.004 0.000 1.042 119 V CA -0.473 61.842 62.300 0.025 0.000 0.872 119 V CB 2.068 33.906 31.823 0.025 0.000 0.998 119 V HN 0.485 nan 8.190 nan 0.000 0.423 120 I N 4.239 124.802 120.570 -0.011 0.000 2.441 120 I HA 0.249 4.419 4.170 0.000 0.000 0.287 120 I C 0.690 176.790 176.117 -0.029 0.000 1.049 120 I CA 0.138 61.409 61.300 -0.048 0.000 1.381 120 I CB 1.655 39.585 38.000 -0.117 0.000 1.409 120 I HN 0.414 nan 8.210 nan 0.000 0.523 121 V N 3.334 123.229 119.914 -0.031 0.000 3.473 121 V HA 0.005 4.125 4.120 0.000 0.000 0.253 121 V C 0.810 176.885 176.094 -0.031 0.000 1.340 121 V CA 0.183 62.471 62.300 -0.021 0.000 1.103 121 V CB 0.593 32.410 31.823 -0.010 0.000 0.881 121 V HN 0.824 nan 8.190 nan 0.000 0.451 122 S N 1.144 116.815 115.700 -0.049 0.000 2.614 122 S HA 0.288 4.758 4.470 0.000 0.000 0.265 122 S C -0.107 174.462 174.600 -0.052 0.000 1.303 122 S CA -0.329 57.836 58.200 -0.059 0.000 1.000 122 S CB 0.788 63.934 63.200 -0.090 0.000 0.935 122 S HN 0.371 nan 8.310 nan 0.000 0.551 123 N N 0.230 118.904 118.700 -0.044 0.000 2.452 123 N HA 0.128 4.868 4.740 0.000 0.000 0.266 123 N C 0.361 175.848 175.510 -0.039 0.000 1.175 123 N CA -0.164 52.866 53.050 -0.034 0.000 0.945 123 N CB -0.072 38.401 38.487 -0.023 0.000 1.063 123 N HN 0.676 nan 8.380 nan 0.000 0.472 124 L N 3.136 124.337 121.223 -0.037 0.000 2.610 124 L HA 0.050 4.390 4.340 0.000 0.000 0.232 124 L C 0.657 177.514 176.870 -0.021 0.000 1.149 124 L CA 0.022 54.839 54.840 -0.039 0.000 0.872 124 L CB -0.292 41.740 42.059 -0.044 0.000 0.992 124 L HN 0.656 nan 8.230 nan 0.000 0.447 125 M N 0.269 119.860 119.600 -0.015 0.000 2.436 125 M HA -0.193 4.287 4.480 0.000 0.000 0.197 125 M C 0.955 177.254 176.300 -0.001 0.000 0.442 125 M CA 1.122 56.418 55.300 -0.007 0.000 0.473 125 M CB -2.762 29.833 32.600 -0.008 0.000 1.685 125 M HN 0.494 nan 8.290 nan 0.000 0.835 126 G N 2.161 110.962 108.800 0.002 0.000 2.331 126 G HA2 -0.172 3.788 3.960 0.000 0.000 0.254 126 G HA3 -0.172 3.788 3.960 0.000 0.000 0.254 126 G C 0.069 174.975 174.900 0.010 0.000 0.879 126 G CA 0.645 45.751 45.100 0.010 0.000 1.287 126 G HN 1.083 nan 8.290 nan 0.000 0.383 127 R N -0.027 120.482 120.500 0.015 0.000 2.907 127 R HA 0.251 4.592 4.340 0.000 0.000 0.246 127 R C -0.888 175.428 176.300 0.027 0.000 1.082 127 R CA -1.209 54.900 56.100 0.015 0.000 1.003 127 R CB 0.421 30.724 30.300 0.005 0.000 1.261 127 R HN 0.099 nan 8.270 nan 0.000 0.474 128 N N 2.626 121.347 118.700 0.036 0.000 2.429 128 N HA 0.270 5.010 4.740 0.000 0.000 0.271 128 N C -0.639 174.895 175.510 0.041 0.000 1.272 128 N CA 0.711 53.796 53.050 0.058 0.000 0.921 128 N CB 0.378 38.893 38.487 0.047 0.000 1.128 128 N HN 0.500 nan 8.380 nan 0.000 0.481 129 I N -0.315 120.279 120.570 0.040 0.000 2.714 129 I HA 0.123 4.293 4.170 0.000 0.000 0.290 129 I C 0.516 176.601 176.117 -0.054 0.000 1.663 129 I CA -0.322 60.979 61.300 0.002 0.000 1.011 129 I CB 1.410 39.400 38.000 -0.016 0.000 1.462 129 I HN 0.570 nan 8.210 nan 0.000 0.476 130 G N 3.547 112.323 108.800 -0.039 0.000 2.148 130 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 130 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 130 G C 0.014 174.843 174.900 -0.118 0.000 0.981 130 G CA 0.108 45.158 45.100 -0.083 0.000 0.670 130 G HN 0.676 nan 8.290 nan 0.000 0.528 131 H N 0.732 119.804 119.070 0.005 0.000 2.502 131 H HA 0.353 4.910 4.556 0.000 0.000 0.327 131 H C -2.305 173.025 175.328 0.003 0.000 1.099 131 H CA -1.906 54.144 56.048 0.003 0.000 1.323 131 H CB 1.463 31.226 29.762 0.002 0.000 1.450 131 H HN 0.026 nan 8.280 nan 0.000 0.502 132 P HA 0.021 nan 4.420 nan 0.000 0.264 132 P C 0.184 177.526 177.300 0.070 0.000 1.229 132 P CA 0.265 63.418 63.100 0.088 0.000 0.780 132 P CB -0.027 31.723 31.700 0.083 0.000 0.808 133 I N 5.053 125.652 120.570 0.049 0.000 2.533 133 I HA 0.105 4.275 4.170 0.000 0.000 0.284 133 I C 0.586 176.714 176.117 0.018 0.000 1.109 133 I CA 0.247 61.565 61.300 0.030 0.000 1.412 133 I CB 0.251 38.266 38.000 0.025 0.000 1.396 133 I HN 0.149 nan 8.210 nan 0.000 0.543 134 I N 6.578 127.153 120.570 0.007 0.000 2.474 134 I HA 0.274 4.444 4.170 0.000 0.000 0.294 134 I C 0.242 176.358 176.117 -0.003 0.000 1.005 134 I CA -0.276 61.026 61.300 0.002 0.000 1.113 134 I CB 1.737 39.731 38.000 -0.009 0.000 1.289 134 I HN 0.703 nan 8.210 nan 0.000 0.436 135 Q N 1.502 121.303 119.800 0.001 0.000 2.036 135 Q HA 0.096 4.436 4.340 0.000 0.000 0.208 135 Q C -0.126 175.873 176.000 -0.001 0.000 0.770 135 Q CA -0.305 55.498 55.803 -0.000 0.000 0.992 135 Q CB 1.458 30.199 28.738 0.005 0.000 1.209 135 Q HN 0.622 nan 8.270 nan 0.000 0.445 136 D N 1.573 121.972 120.400 -0.002 0.000 2.382 136 D HA -0.038 4.602 4.640 0.000 0.000 0.240 136 D C 0.767 177.058 176.300 -0.016 0.000 1.146 136 D CA 0.510 54.508 54.000 -0.004 0.000 0.897 136 D CB 1.273 42.068 40.800 -0.008 0.000 1.197 136 D HN -0.003 nan 8.370 nan 0.000 0.432 137 K N 2.247 122.639 120.400 -0.014 0.000 1.969 137 K HA -0.230 4.090 4.320 0.000 0.000 0.216 137 K C 1.588 178.169 176.600 -0.032 0.000 1.048 137 K CA 1.512 57.788 56.287 -0.018 0.000 0.948 137 K CB -0.034 32.458 32.500 -0.013 0.000 0.726 137 K HN 0.323 nan 8.250 nan 0.000 0.442 138 E N -0.669 119.505 120.200 -0.044 0.000 2.035 138 E HA -0.112 4.239 4.350 0.000 0.000 0.204 138 E C 0.740 177.297 176.600 -0.073 0.000 1.025 138 E CA 1.872 58.233 56.400 -0.065 0.000 0.835 138 E CB -0.184 29.458 29.700 -0.096 0.000 0.764 138 E HN 0.675 nan 8.360 nan 0.000 0.457 139 G N -0.023 108.726 108.800 -0.086 0.000 2.511 139 G HA2 -0.060 3.900 3.960 0.000 0.000 0.230 139 G HA3 -0.060 3.900 3.960 0.000 0.000 0.230 139 G C -0.402 174.432 174.900 -0.110 0.000 1.264 139 G CA -0.075 44.978 45.100 -0.078 0.000 0.866 139 G HN 0.231 nan 8.290 nan 0.000 0.523 140 N N -0.246 118.379 118.700 -0.125 0.000 2.162 140 N HA 0.193 4.933 4.740 0.000 0.000 0.232 140 N C 0.953 176.483 175.510 0.034 0.000 1.361 140 N CA 0.241 53.197 53.050 -0.157 0.000 0.786 140 N CB 0.047 38.187 38.487 -0.578 0.000 1.290 140 N HN 1.141 nan 8.380 nan 0.000 0.505 141 G N 1.165 109.991 108.800 0.044 0.000 2.754 141 G HA2 0.120 4.080 3.960 0.000 0.000 0.228 141 G HA3 0.120 4.080 3.960 0.000 0.000 0.228 141 G C 0.389 175.372 174.900 0.137 0.000 1.016 141 G CA 0.781 45.934 45.100 0.089 0.000 0.898 141 G HN 0.677 nan 8.290 nan 0.000 0.463 142 V N 1.583 121.557 119.914 0.100 0.000 3.683 142 V HA -0.200 3.920 4.120 0.000 0.000 0.493 142 V C 0.379 176.480 176.094 0.012 0.000 0.682 142 V CA 0.576 62.900 62.300 0.041 0.000 2.008 142 V CB -0.985 30.840 31.823 0.004 0.000 2.427 142 V HN 1.326 nan 8.190 nan 0.000 0.505 143 L N 7.195 128.369 121.223 -0.081 0.000 2.407 143 L HA 0.310 4.650 4.340 0.000 0.000 0.282 143 L C 1.056 177.774 176.870 -0.254 0.000 1.110 143 L CA 0.272 54.926 54.840 -0.310 0.000 0.863 143 L CB 0.438 42.319 42.059 -0.297 0.000 1.207 143 L HN 0.517 nan 8.230 nan 0.000 0.454 144 I N 3.925 124.342 120.570 -0.255 0.000 2.163 144 I HA -0.115 4.055 4.170 0.000 0.000 0.240 144 I C 1.028 177.010 176.117 -0.226 0.000 1.081 144 I CA 1.292 62.474 61.300 -0.195 0.000 1.353 144 I CB -0.608 37.307 38.000 -0.142 0.000 1.054 144 I HN 0.853 nan 8.210 nan 0.000 0.407 145 C N -0.300 118.856 119.300 -0.240 0.000 3.197 145 C HA 0.397 4.857 4.460 0.000 0.000 0.343 145 C C -1.233 173.647 174.990 -0.185 0.000 1.291 145 C CA -1.129 57.761 59.018 -0.214 0.000 1.191 145 C CB 1.051 28.673 27.740 -0.198 0.000 1.444 145 C HN 0.343 nan 8.230 nan 0.000 0.468 146 K N 1.509 121.825 120.400 -0.140 0.000 2.258 146 K HA 0.964 5.284 4.320 0.000 0.000 0.236 146 K C -0.820 175.745 176.600 -0.058 0.000 1.008 146 K CA -0.569 55.659 56.287 -0.097 0.000 0.869 146 K CB 1.785 34.236 32.500 -0.081 0.000 1.171 146 K HN 0.884 nan 8.250 nan 0.000 0.447 147 L N -2.884 118.322 121.223 -0.028 0.000 2.720 147 L HA 0.605 4.945 4.340 0.000 0.000 0.261 147 L C -0.582 176.296 176.870 0.014 0.000 1.046 147 L CA -1.305 53.531 54.840 -0.007 0.000 0.886 147 L CB 1.794 43.852 42.059 -0.001 0.000 1.493 147 L HN 0.543 nan 8.230 nan 0.000 0.407 148 R N 0.191 120.705 120.500 0.023 0.000 3.091 148 R HA 0.398 4.738 4.340 0.000 0.000 0.197 148 R C 1.009 177.343 176.300 0.057 0.000 1.554 148 R CA -0.320 55.800 56.100 0.033 0.000 0.895 148 R CB 0.657 30.971 30.300 0.024 0.000 2.235 148 R HN 0.830 nan 8.270 nan 0.000 0.512 149 K N -0.587 119.844 120.400 0.052 0.000 2.312 149 K HA -0.228 4.092 4.320 0.000 0.000 0.230 149 K C 0.939 177.612 176.600 0.121 0.000 0.775 149 K CA 2.354 58.681 56.287 0.067 0.000 0.954 149 K CB -0.902 31.630 32.500 0.053 0.000 0.501 149 K HN 0.650 nan 8.250 nan 0.000 0.853 150 G N 1.018 109.897 108.800 0.131 0.000 4.098 150 G HA2 0.116 4.076 3.960 0.000 0.000 0.300 150 G HA3 0.116 4.076 3.960 0.000 0.000 0.300 150 G C -0.758 174.185 174.900 0.072 0.000 1.187 150 G CA -0.319 44.914 45.100 0.222 0.000 0.964 150 G HN 0.334 nan 8.290 nan 0.000 0.559 151 Q N 0.776 120.605 119.800 0.048 0.000 2.286 151 Q HA 0.200 4.540 4.340 0.000 0.000 0.267 151 Q C -0.164 175.781 176.000 -0.092 0.000 1.028 151 Q CA 0.313 56.101 55.803 -0.024 0.000 0.901 151 Q CB 1.856 30.593 28.738 -0.002 0.000 1.183 151 Q HN 0.556 nan 8.270 nan 0.000 0.392 152 E N 1.945 122.035 120.200 -0.183 0.000 2.601 152 E HA 0.627 4.977 4.350 0.000 0.000 0.250 152 E C -1.420 175.099 176.600 -0.135 0.000 1.099 152 E CA -0.876 55.370 56.400 -0.258 0.000 0.968 152 E CB 0.947 30.412 29.700 -0.392 0.000 1.290 152 E HN 0.288 nan 8.360 nan 0.000 0.505 153 L N 1.194 122.344 121.223 -0.121 0.000 3.657 153 L HA 0.285 4.625 4.340 0.000 0.000 0.264 153 L C -2.090 174.749 176.870 -0.051 0.000 0.988 153 L CA 0.108 54.907 54.840 -0.069 0.000 1.245 153 L CB 0.953 42.983 42.059 -0.049 0.000 1.965 153 L HN 0.431 nan 8.230 nan 0.000 0.626 154 K N 6.114 126.488 120.400 -0.043 0.000 2.572 154 K HA 0.660 4.980 4.320 0.000 0.000 0.244 154 K C -0.810 175.782 176.600 -0.014 0.000 0.965 154 K CA -0.555 55.717 56.287 -0.025 0.000 0.943 154 K CB 1.397 33.880 32.500 -0.029 0.000 1.154 154 K HN 0.515 nan 8.250 nan 0.000 0.447 155 L N 0.551 121.771 121.223 -0.006 0.000 2.902 155 L HA 0.630 4.970 4.340 0.000 0.000 0.229 155 L C 0.003 176.879 176.870 0.009 0.000 1.324 155 L CA -0.804 54.037 54.840 0.001 0.000 1.230 155 L CB 1.563 43.622 42.059 -0.001 0.000 2.134 155 L HN 0.468 nan 8.230 nan 0.000 0.567 156 T N -0.093 114.470 114.554 0.015 0.000 4.142 156 T HA 0.210 4.560 4.350 0.000 0.000 0.429 156 T C -1.218 173.500 174.700 0.031 0.000 1.124 156 T CA -0.629 61.485 62.100 0.023 0.000 1.062 156 T CB 0.510 69.396 68.868 0.029 0.000 1.278 156 T HN 0.562 nan 8.240 nan 0.000 0.444 157 C N 2.475 121.794 119.300 0.031 0.000 2.719 157 C HA 0.985 5.445 4.460 0.000 0.000 0.327 157 C C -0.226 174.798 174.990 0.056 0.000 1.238 157 C CA -0.788 58.253 59.018 0.039 0.000 1.727 157 C CB 1.600 29.353 27.740 0.022 0.000 2.256 157 C HN 0.767 nan 8.230 nan 0.000 0.489 158 V N 1.240 121.200 119.914 0.077 0.000 2.623 158 V HA 0.762 4.883 4.120 0.000 0.000 0.304 158 V C 0.067 176.222 176.094 0.100 0.000 1.054 158 V CA -0.263 62.100 62.300 0.106 0.000 0.882 158 V CB 1.375 33.320 31.823 0.203 0.000 1.002 158 V HN 1.161 nan 8.190 nan 0.000 0.424 159 A N 4.752 127.621 122.820 0.083 0.000 2.320 159 A HA 0.956 5.276 4.320 0.000 0.000 0.334 159 A C -0.320 177.346 177.584 0.138 0.000 1.147 159 A CA -0.580 51.521 52.037 0.108 0.000 0.820 159 A CB 1.374 20.415 19.000 0.068 0.000 1.218 159 A HN 0.847 nan 8.150 nan 0.000 0.482 160 K N 0.049 120.582 120.400 0.222 0.000 2.318 160 K HA 0.380 4.700 4.320 0.000 0.000 0.265 160 K C -0.073 176.584 176.600 0.094 0.000 1.055 160 K CA -0.970 55.411 56.287 0.157 0.000 0.896 160 K CB 1.302 33.914 32.500 0.186 0.000 1.479 160 K HN 0.553 nan 8.250 nan 0.000 0.449 161 K N 0.497 120.801 120.400 -0.160 0.000 2.175 161 K HA 0.175 4.495 4.320 0.000 0.000 0.198 161 K C -0.243 175.859 176.600 -0.830 0.000 1.052 161 K CA 1.740 57.739 56.287 -0.480 0.000 1.053 161 K CB -0.626 31.318 32.500 -0.926 0.000 1.399 161 K HN 0.803 nan 8.250 nan 0.000 0.524 162 G N -0.032 108.108 108.800 -1.099 0.000 3.039 162 G HA2 -0.051 3.909 3.960 0.000 0.000 0.686 162 G HA3 -0.051 3.909 3.960 0.000 0.000 0.686 162 G C -0.504 173.661 174.900 -1.225 0.000 1.066 162 G CA -0.253 43.751 45.100 -1.826 0.000 0.774 162 G HN 0.614 nan 8.290 nan 0.000 0.591 163 I N 0.290 120.562 120.570 -0.498 0.000 2.648 163 I HA 0.743 4.913 4.170 0.000 0.000 0.304 163 I C 1.356 177.600 176.117 0.211 0.000 1.009 163 I CA -0.864 60.407 61.300 -0.048 0.000 1.114 163 I CB 1.792 39.791 38.000 -0.001 0.000 1.293 163 I HN 0.975 nan 8.210 nan 0.000 0.449 164 A N 3.463 126.426 122.820 0.239 0.000 2.285 164 A HA -0.164 4.156 4.320 0.000 0.000 0.214 164 A C 2.118 179.822 177.584 0.200 0.000 1.188 164 A CA 1.498 53.677 52.037 0.237 0.000 0.707 164 A CB -0.622 18.466 19.000 0.147 0.000 0.771 164 A HN 0.901 nan 8.150 nan 0.000 0.488 165 K N -0.609 119.888 120.400 0.163 0.000 2.067 165 K HA -0.021 4.299 4.320 0.000 0.000 0.203 165 K C 1.817 178.519 176.600 0.170 0.000 1.048 165 K CA 0.936 57.297 56.287 0.124 0.000 0.954 165 K CB -0.091 32.453 32.500 0.073 0.000 0.737 165 K HN 0.502 nan 8.250 nan 0.000 0.444 166 E N -0.146 120.178 120.200 0.207 0.000 2.472 166 E HA -0.118 4.232 4.350 0.000 0.000 0.200 166 E C -0.658 176.220 176.600 0.464 0.000 1.046 166 E CA 0.636 57.196 56.400 0.266 0.000 0.871 166 E CB 0.056 29.873 29.700 0.195 0.000 0.806 166 E HN 0.303 nan 8.360 nan 0.000 0.533 167 H N -4.157 115.099 119.070 0.310 0.000 2.809 167 H HA 0.055 4.611 4.556 0.000 0.000 0.248 167 H C -0.368 175.082 175.328 0.203 0.000 1.247 167 H CA 0.059 56.243 56.048 0.226 0.000 1.716 167 H CB 0.014 29.888 29.762 0.187 0.000 1.794 167 H HN -0.065 nan 8.280 nan 0.000 0.476 168 A N 3.564 126.483 122.820 0.165 0.000 2.066 168 A HA -0.122 4.198 4.320 0.000 0.000 0.218 168 A C 1.982 179.394 177.584 -0.287 0.000 1.157 168 A CA 1.228 53.242 52.037 -0.039 0.000 0.670 168 A CB -0.514 18.505 19.000 0.031 0.000 0.804 168 A HN 0.655 nan 8.150 nan 0.000 0.453 169 K N -1.682 118.222 120.400 -0.825 0.000 2.360 169 K HA -0.167 4.153 4.320 0.000 0.000 0.201 169 K C 1.028 177.343 176.600 -0.474 0.000 1.046 169 K CA 1.190 57.064 56.287 -0.689 0.000 0.940 169 K CB -0.194 31.749 32.500 -0.929 0.000 0.748 169 K HN 0.603 nan 8.250 nan 0.000 0.465 170 W N 2.178 123.385 121.300 -0.155 0.000 3.316 170 W HA 0.308 4.968 4.660 0.000 0.000 0.327 170 W C 0.302 176.794 176.519 -0.045 0.000 1.232 170 W CA -0.190 57.114 57.345 -0.068 0.000 1.805 170 W CB -0.019 29.427 29.460 -0.025 0.000 1.090 170 W HN 0.121 nan 8.180 nan 0.000 0.654 171 G N 1.910 110.777 108.800 0.113 0.000 2.372 171 G HA2 0.294 4.254 3.960 0.000 0.000 0.283 171 G HA3 0.294 4.254 3.960 0.000 0.000 0.283 171 G C -1.392 173.539 174.900 0.052 0.000 1.177 171 G CA -0.605 44.545 45.100 0.083 0.000 0.842 171 G HN -0.127 nan 8.290 nan 0.000 0.503 172 P HA 0.120 nan 4.420 nan 0.000 0.242 172 P C 1.796 179.118 177.300 0.036 0.000 1.176 172 P CA 0.663 63.788 63.100 0.042 0.000 0.859 172 P CB 0.741 32.469 31.700 0.046 0.000 1.010 173 A N 2.342 125.187 122.820 0.041 0.000 1.852 173 A HA 0.065 4.385 4.320 0.000 0.000 0.217 173 A C 1.501 179.107 177.584 0.037 0.000 1.215 173 A CA 2.369 54.432 52.037 0.042 0.000 0.641 173 A CB -1.864 17.162 19.000 0.043 0.000 0.838 173 A HN 0.372 nan 8.150 nan 0.000 0.450 174 A N -2.328 120.511 122.820 0.030 0.000 2.091 174 A HA 0.387 4.707 4.320 0.000 0.000 0.270 174 A C 0.945 178.547 177.584 0.031 0.000 1.368 174 A CA 1.132 53.184 52.037 0.026 0.000 0.745 174 A CB -2.041 16.970 19.000 0.018 0.000 1.173 174 A HN 2.748 nan 8.150 nan 0.000 0.322 175 A N -0.748 122.092 122.820 0.034 0.000 2.435 175 A HA 0.328 4.648 4.320 0.000 0.000 0.686 175 A C -0.307 177.307 177.584 0.050 0.000 0.138 175 A CA 0.237 52.297 52.037 0.039 0.000 0.024 175 A CB -0.946 18.076 19.000 0.037 0.000 3.974 175 A HN 2.234 nan 8.150 nan 0.000 0.548 176 I N 0.591 121.197 120.570 0.059 0.000 2.750 176 I HA 0.172 4.342 4.170 0.000 0.000 0.284 176 I C -0.063 176.114 176.117 0.100 0.000 1.498 176 I CA -0.399 60.950 61.300 0.080 0.000 1.078 176 I CB 1.842 39.892 38.000 0.084 0.000 1.423 176 I HN 0.868 nan 8.210 nan 0.000 0.423 177 E N 5.125 125.385 120.200 0.100 0.000 2.349 177 E HA 0.550 4.900 4.350 0.000 0.000 0.262 177 E C -1.399 175.330 176.600 0.214 0.000 1.088 177 E CA -0.262 56.206 56.400 0.115 0.000 0.899 177 E CB 2.025 31.759 29.700 0.056 0.000 1.044 177 E HN 0.341 nan 8.360 nan 0.000 0.420 178 F N 1.198 121.169 119.950 0.033 0.000 2.683 178 F HA 0.230 4.758 4.527 0.000 0.000 0.333 178 F C -1.107 174.774 175.800 0.136 0.000 1.160 178 F CA -0.224 57.822 58.000 0.076 0.000 1.099 178 F CB 1.321 40.364 39.000 0.072 0.000 1.344 178 F HN 0.481 nan 8.300 nan 0.000 0.534 179 E N 4.348 124.495 120.200 -0.087 0.000 2.437 179 E HA 0.579 4.929 4.350 0.000 0.000 0.280 179 E C -2.048 174.655 176.600 0.171 0.000 1.044 179 E CA -0.756 55.687 56.400 0.071 0.000 0.826 179 E CB 2.984 32.690 29.700 0.009 0.000 1.358 179 E HN 0.590 nan 8.360 nan 0.000 0.459 180 Y N -0.417 119.919 120.300 0.059 0.000 2.620 180 Y HA 0.383 4.933 4.550 0.000 0.000 0.331 180 Y C -1.026 174.887 175.900 0.023 0.000 1.173 180 Y CA -0.766 57.360 58.100 0.043 0.000 1.076 180 Y CB 0.790 39.212 38.460 -0.062 0.000 1.336 180 Y HN 0.600 nan 8.280 nan 0.000 0.459 181 D N 2.668 123.103 120.400 0.058 0.000 2.812 181 D HA -0.140 4.500 4.640 0.000 0.000 0.237 181 D C -1.540 174.681 176.300 -0.131 0.000 1.162 181 D CA 0.992 54.975 54.000 -0.028 0.000 0.740 181 D CB 0.170 40.938 40.800 -0.053 0.000 1.000 181 D HN 0.547 nan 8.370 nan 0.000 0.416 182 P HA -0.194 nan 4.420 nan 0.000 0.216 182 P C 0.514 177.614 177.300 -0.334 0.000 1.157 182 P CA 1.410 64.292 63.100 -0.364 0.000 0.880 182 P CB -0.080 31.288 31.700 -0.555 0.000 0.791 183 W N 0.460 121.714 121.300 -0.076 0.000 2.365 183 W HA 0.307 4.967 4.660 0.000 0.000 0.316 183 W C 0.809 177.313 176.519 -0.024 0.000 1.164 183 W CA -0.760 56.558 57.345 -0.045 0.000 1.204 183 W CB -0.207 29.230 29.460 -0.040 0.000 1.213 183 W HN -0.135 nan 8.180 nan 0.000 0.539 184 N N 3.087 121.926 118.700 0.232 0.000 2.549 184 N HA 0.031 4.771 4.740 0.000 0.000 0.267 184 N C 0.578 176.185 175.510 0.162 0.000 1.182 184 N CA 0.415 53.570 53.050 0.176 0.000 1.019 184 N CB 0.297 38.953 38.487 0.281 0.000 1.380 184 N HN 0.390 nan 8.380 nan 0.000 0.505 185 K N 1.651 122.111 120.400 0.100 0.000 2.202 185 K HA 0.082 4.403 4.320 0.000 0.000 0.201 185 K C 0.727 177.340 176.600 0.023 0.000 1.051 185 K CA 0.682 56.998 56.287 0.049 0.000 0.977 185 K CB 0.295 32.791 32.500 -0.007 0.000 0.792 185 K HN 0.299 nan 8.250 nan 0.000 0.469 186 L N 1.344 122.553 121.223 -0.023 0.000 2.599 186 L HA 0.087 4.427 4.340 0.000 0.000 0.230 186 L C 0.160 177.111 176.870 0.134 0.000 1.141 186 L CA 0.752 55.555 54.840 -0.061 0.000 0.877 186 L CB -0.491 41.316 42.059 -0.419 0.000 1.009 186 L HN 0.063 nan 8.230 nan 0.000 0.447 187 K N 0.111 120.622 120.400 0.184 0.000 3.156 187 K HA -0.275 4.045 4.320 0.000 0.000 0.266 187 K C 0.362 177.101 176.600 0.233 0.000 0.966 187 K CA 0.473 56.889 56.287 0.216 0.000 0.719 187 K CB -1.681 30.976 32.500 0.260 0.000 1.333 187 K HN 0.569 nan 8.250 nan 0.000 0.468 188 H N -0.784 118.340 119.070 0.090 0.000 2.547 188 H HA 0.035 4.592 4.556 0.000 0.000 0.274 188 H C 0.349 175.660 175.328 -0.029 0.000 1.024 188 H CA 0.189 56.276 56.048 0.066 0.000 1.155 188 H CB 0.532 30.364 29.762 0.117 0.000 1.344 188 H HN 0.226 nan 8.280 nan 0.000 0.598 189 T N -0.825 113.748 114.554 0.032 0.000 2.739 189 T HA 0.084 4.434 4.350 0.000 0.000 0.303 189 T C -1.440 173.179 174.700 -0.134 0.000 1.389 189 T CA -0.922 61.090 62.100 -0.146 0.000 1.001 189 T CB 2.707 71.326 68.868 -0.415 0.000 1.436 189 T HN 0.054 nan 8.240 nan 0.000 0.500 190 D N 0.787 121.078 120.400 -0.182 0.000 2.336 190 D HA 0.267 4.907 4.640 0.000 0.000 0.248 190 D C -1.073 175.215 176.300 -0.020 0.000 1.326 190 D CA -0.329 53.648 54.000 -0.038 0.000 0.973 190 D CB 0.423 41.232 40.800 0.015 0.000 1.255 190 D HN 0.393 nan 8.370 nan 0.000 0.558 191 Y N 0.937 121.293 120.300 0.093 0.000 2.683 191 Y HA 0.057 4.607 4.550 0.000 0.000 0.340 191 Y C 0.581 176.711 175.900 0.384 0.000 1.245 191 Y CA -0.028 58.205 58.100 0.222 0.000 1.485 191 Y CB 0.535 39.104 38.460 0.182 0.000 1.328 191 Y HN 0.370 nan 8.280 nan 0.000 0.603 192 W N 6.491 128.170 121.300 0.632 0.000 2.361 192 W HA 0.443 5.103 4.660 0.000 0.000 0.309 192 W C -1.342 175.364 176.519 0.312 0.000 1.122 192 W CA -0.827 56.690 57.345 0.286 0.000 1.208 192 W CB 0.328 29.942 29.460 0.257 0.000 1.246 192 W HN 0.440 nan 8.180 nan 0.000 0.490 193 Y N 1.865 121.861 120.300 -0.506 0.000 2.715 193 Y HA 0.579 5.129 4.550 0.000 0.000 0.331 193 Y C 0.090 175.528 175.900 -0.769 0.000 1.197 193 Y CA -1.757 56.043 58.100 -0.501 0.000 1.079 193 Y CB 1.084 39.456 38.460 -0.147 0.000 1.298 193 Y HN 0.464 nan 8.280 nan 0.000 0.477 194 E N -0.918 119.247 120.200 -0.057 0.000 2.474 194 E HA 0.202 4.552 4.350 0.000 0.000 0.215 194 E C 0.248 176.841 176.600 -0.011 0.000 0.867 194 E CA 0.507 56.850 56.400 -0.095 0.000 1.135 194 E CB 0.897 30.526 29.700 -0.117 0.000 1.147 194 E HN 0.813 nan 8.360 nan 0.000 0.534 195 Q N -0.956 118.782 119.800 -0.104 0.000 2.102 195 Q HA 0.094 4.434 4.340 0.000 0.000 0.157 195 Q C -0.724 175.020 176.000 -0.428 0.000 0.620 195 Q CA -0.054 55.618 55.803 -0.218 0.000 0.880 195 Q CB 1.079 29.743 28.738 -0.123 0.000 1.113 195 Q HN -0.110 nan 8.270 nan 0.000 0.320 196 D N 0.310 120.525 120.400 -0.309 0.000 2.593 196 D HA 0.193 4.833 4.640 0.000 0.000 0.251 196 D C 0.524 176.722 176.300 -0.169 0.000 1.140 196 D CA 0.194 54.022 54.000 -0.286 0.000 0.855 196 D CB 1.882 42.592 40.800 -0.150 0.000 1.267 196 D HN 0.238 nan 8.370 nan 0.000 0.532 197 S N 3.348 118.965 115.700 -0.138 0.000 2.354 197 S HA -0.202 4.268 4.470 0.000 0.000 0.219 197 S C 2.173 176.834 174.600 0.102 0.000 1.035 197 S CA 1.238 59.524 58.200 0.144 0.000 1.037 197 S CB -0.633 62.712 63.200 0.242 0.000 0.956 197 S HN 0.528 nan 8.310 nan 0.000 0.428 198 A N 2.627 125.462 122.820 0.026 0.000 1.929 198 A HA -0.268 4.053 4.320 0.000 0.000 0.221 198 A C 2.274 179.881 177.584 0.039 0.000 1.211 198 A CA 2.322 54.373 52.037 0.024 0.000 0.657 198 A CB -0.901 18.113 19.000 0.022 0.000 0.827 198 A HN 0.705 nan 8.150 nan 0.000 0.462 199 K N -0.978 119.432 120.400 0.016 0.000 2.155 199 K HA -0.082 4.238 4.320 0.000 0.000 0.203 199 K C 1.853 178.459 176.600 0.010 0.000 1.052 199 K CA 1.449 57.741 56.287 0.009 0.000 0.948 199 K CB -0.099 32.393 32.500 -0.013 0.000 0.728 199 K HN 0.635 nan 8.250 nan 0.000 0.448 200 E N -0.680 119.521 120.200 0.003 0.000 2.299 200 E HA -0.067 4.283 4.350 0.000 0.000 0.193 200 E C -0.218 176.332 176.600 -0.082 0.000 0.998 200 E CA 0.462 56.824 56.400 -0.063 0.000 0.851 200 E CB 0.207 29.840 29.700 -0.110 0.000 0.795 200 E HN 0.252 nan 8.360 nan 0.000 0.492 201 W N 2.213 123.514 121.300 0.002 0.000 2.243 201 W HA 0.290 4.950 4.660 0.000 0.000 0.331 201 W C -2.083 174.396 176.519 -0.066 0.000 0.895 201 W CA -2.537 54.798 57.345 -0.017 0.000 1.580 201 W CB 0.769 30.154 29.460 -0.125 0.000 1.568 201 W HN -0.135 nan 8.180 nan 0.000 0.372 202 P HA -0.215 nan 4.420 nan 0.000 0.264 202 P C -0.149 177.173 177.300 0.037 0.000 1.156 202 P CA 0.709 63.877 63.100 0.114 0.000 0.756 202 P CB 0.594 32.361 31.700 0.111 0.000 0.764 203 Q N 1.931 121.702 119.800 -0.047 0.000 2.340 203 Q HA 0.309 4.649 4.340 0.000 0.000 0.249 203 Q C -0.177 175.715 176.000 -0.179 0.000 0.957 203 Q CA -0.476 55.216 55.803 -0.184 0.000 0.882 203 Q CB 0.550 29.176 28.738 -0.185 0.000 1.235 203 Q HN 0.596 nan 8.270 nan 0.000 0.439 204 S N 2.185 117.717 115.700 -0.280 0.000 2.541 204 S HA 0.200 4.671 4.470 0.000 0.000 0.283 204 S C 0.616 175.077 174.600 -0.231 0.000 1.196 204 S CA -0.822 57.242 58.200 -0.226 0.000 1.062 204 S CB 1.665 64.712 63.200 -0.256 0.000 1.009 204 S HN 0.853 nan 8.310 nan 0.000 0.502 205 K N 1.479 121.792 120.400 -0.145 0.000 2.286 205 K HA -0.132 4.188 4.320 0.000 0.000 0.203 205 K C 0.604 177.131 176.600 -0.122 0.000 1.045 205 K CA 1.095 57.326 56.287 -0.092 0.000 0.935 205 K CB -0.277 32.199 32.500 -0.041 0.000 0.737 205 K HN 0.603 nan 8.250 nan 0.000 0.460 206 N N 0.331 118.866 118.700 -0.275 0.000 2.421 206 N HA -0.019 4.721 4.740 0.000 0.000 0.201 206 N C 0.642 175.864 175.510 -0.480 0.000 1.198 206 N CA 0.176 52.946 53.050 -0.467 0.000 0.838 206 N CB 0.006 37.988 38.487 -0.841 0.000 1.011 206 N HN 0.270 nan 8.380 nan 0.000 0.463 207 C N 0.187 119.274 119.300 -0.355 0.000 2.519 207 C HA 0.076 4.537 4.460 0.000 0.000 0.281 207 C C 2.314 177.364 174.990 0.100 0.000 1.331 207 C CA -0.082 58.697 59.018 -0.398 0.000 1.725 207 C CB -0.199 27.041 27.740 -0.833 0.000 2.079 207 C HN 0.496 nan 8.230 nan 0.000 0.496 208 E N 0.543 120.808 120.200 0.109 0.000 2.037 208 E HA -0.294 4.056 4.350 0.000 0.000 0.214 208 E C 1.494 178.197 176.600 0.171 0.000 1.041 208 E CA 1.951 58.438 56.400 0.146 0.000 0.872 208 E CB -0.538 29.207 29.700 0.074 0.000 0.785 208 E HN 0.706 nan 8.360 nan 0.000 0.476 209 Y N 0.868 121.206 120.300 0.062 0.000 2.723 209 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 209 Y C 0.666 176.659 175.900 0.154 0.000 1.159 209 Y CA 0.835 59.006 58.100 0.119 0.000 1.442 209 Y CB -0.257 38.319 38.460 0.194 0.000 0.959 209 Y HN 0.079 nan 8.280 nan 0.000 0.581 210 E N -0.330 120.044 120.200 0.289 0.000 2.292 210 E HA 0.141 4.491 4.350 0.000 0.000 0.272 210 E C -1.327 175.419 176.600 0.242 0.000 0.881 210 E CA -0.801 55.754 56.400 0.259 0.000 0.754 210 E CB 1.130 31.005 29.700 0.291 0.000 1.201 210 E HN -0.042 nan 8.360 nan 0.000 0.425 211 D N 4.656 125.124 120.400 0.114 0.000 2.401 211 D HA 0.126 4.766 4.640 0.000 0.000 0.254 211 D C -2.044 174.163 176.300 -0.155 0.000 1.192 211 D CA -0.919 53.081 54.000 -0.000 0.000 0.885 211 D CB 0.902 41.684 40.800 -0.030 0.000 1.147 211 D HN 0.243 nan 8.370 nan 0.000 0.478 212 P HA -0.100 nan 4.420 nan 0.000 0.275 212 P C -1.462 175.500 177.300 -0.562 0.000 1.239 212 P CA -0.559 62.019 63.100 -0.870 0.000 0.820 212 P CB 0.065 31.336 31.700 -0.714 0.000 0.909 213 P HA -0.185 nan 4.420 nan 0.000 0.213 213 P C -0.488 176.693 177.300 -0.199 0.000 1.170 213 P CA 1.222 64.143 63.100 -0.298 0.000 0.889 213 P CB -0.067 31.485 31.700 -0.247 0.000 0.782 214 N N 0.173 118.755 118.700 -0.197 0.000 2.520 214 N HA -0.090 4.651 4.740 0.000 0.000 0.277 214 N C 0.695 176.152 175.510 -0.088 0.000 1.292 214 N CA 0.663 53.634 53.050 -0.132 0.000 0.634 214 N CB -0.882 37.535 38.487 -0.116 0.000 0.903 214 N HN 0.298 nan 8.380 nan 0.000 0.537 215 E N 0.947 121.103 120.200 -0.074 0.000 2.154 215 E HA -0.319 4.031 4.350 0.000 0.000 0.240 215 E C 1.937 178.523 176.600 -0.024 0.000 1.059 215 E CA 2.198 58.574 56.400 -0.040 0.000 0.954 215 E CB -0.528 29.151 29.700 -0.034 0.000 0.842 215 E HN 0.717 nan 8.360 nan 0.000 0.508 216 G N 2.415 111.200 108.800 -0.025 0.000 2.728 216 G HA2 -0.327 3.633 3.960 0.000 0.000 0.224 216 G HA3 -0.327 3.633 3.960 0.000 0.000 0.224 216 G C 0.409 175.303 174.900 -0.010 0.000 1.123 216 G CA 1.381 46.472 45.100 -0.016 0.000 0.755 216 G HN 0.259 nan 8.290 nan 0.000 0.622 217 D N 1.846 122.232 120.400 -0.023 0.000 2.506 217 D HA 0.179 4.819 4.640 0.000 0.000 0.234 217 D C -1.429 174.873 176.300 0.004 0.000 1.143 217 D CA -0.286 53.699 54.000 -0.025 0.000 0.871 217 D CB 0.638 41.406 40.800 -0.053 0.000 1.190 217 D HN 0.144 nan 8.370 nan 0.000 0.459 218 P HA 0.135 nan 4.420 nan 0.000 0.312 218 P C -0.353 177.004 177.300 0.095 0.000 1.307 218 P CA -0.556 62.586 63.100 0.069 0.000 0.738 218 P CB 0.364 32.103 31.700 0.064 0.000 1.422 219 F N 0.792 120.754 119.950 0.019 0.000 2.424 219 F HA 0.170 4.698 4.527 0.000 0.000 0.356 219 F C 0.372 176.128 175.800 -0.074 0.000 1.110 219 F CA -0.605 57.410 58.000 0.026 0.000 1.161 219 F CB 0.092 39.159 39.000 0.111 0.000 1.115 219 F HN 0.066 nan 8.300 nan 0.000 0.507 220 D N 6.140 126.025 120.400 -0.858 0.000 2.359 220 D HA -0.022 4.618 4.640 0.000 0.000 0.250 220 D C 0.268 175.980 176.300 -0.979 0.000 1.264 220 D CA 0.068 53.596 54.000 -0.787 0.000 0.911 220 D CB 0.242 40.723 40.800 -0.532 0.000 1.056 220 D HN 0.608 nan 8.370 nan 0.000 0.499 221 Y N 2.011 122.111 120.300 -0.334 0.000 2.497 221 Y HA 0.318 4.868 4.550 0.000 0.000 0.265 221 Y C 1.618 177.523 175.900 0.007 0.000 1.111 221 Y CA -0.094 57.987 58.100 -0.032 0.000 1.288 221 Y CB -0.104 38.541 38.460 0.309 0.000 1.082 221 Y HN 0.092 nan 8.280 nan 0.000 0.536 222 K N 1.287 121.733 120.400 0.076 0.000 2.476 222 K HA 0.388 4.709 4.320 0.000 0.000 0.196 222 K C 0.362 176.974 176.600 0.021 0.000 1.025 222 K CA 0.176 56.532 56.287 0.116 0.000 1.138 222 K CB 0.012 32.565 32.500 0.087 0.000 0.860 222 K HN 0.333 nan 8.250 nan 0.000 0.515 223 A N 1.167 123.960 122.820 -0.045 0.000 2.388 223 A HA 0.137 4.457 4.320 0.000 0.000 0.257 223 A C 0.315 177.905 177.584 0.009 0.000 1.095 223 A CA -0.118 51.885 52.037 -0.056 0.000 0.791 223 A CB 0.583 19.500 19.000 -0.138 0.000 1.029 223 A HN 0.220 nan 8.150 nan 0.000 0.489 224 Q N 0.385 120.196 119.800 0.018 0.000 3.079 224 Q HA 0.696 5.036 4.340 0.000 0.000 0.210 224 Q C -0.491 175.540 176.000 0.051 0.000 1.169 224 Q CA -0.099 55.741 55.803 0.062 0.000 0.315 224 Q CB 0.905 29.686 28.738 0.072 0.000 5.815 224 Q HN 1.086 nan 8.270 nan 0.000 0.311 225 A N 1.528 124.383 122.820 0.058 0.000 2.579 225 A HA 0.370 4.690 4.320 0.000 0.000 0.288 225 A C -1.862 175.695 177.584 -0.044 0.000 1.079 225 A CA -0.680 51.358 52.037 0.001 0.000 0.889 225 A CB 0.707 19.738 19.000 0.052 0.000 1.439 225 A HN 0.389 nan 8.150 nan 0.000 0.399 226 D N 1.320 121.604 120.400 -0.192 0.000 2.340 226 D HA 0.738 5.379 4.640 0.000 0.000 0.240 226 D C -0.650 175.338 176.300 -0.520 0.000 1.001 226 D CA 0.353 54.239 54.000 -0.190 0.000 0.888 226 D CB 1.842 42.604 40.800 -0.065 0.000 1.310 226 D HN 0.622 nan 8.370 nan 0.000 0.474 227 T N 0.653 114.900 114.554 -0.510 0.000 1.117 227 T HA -0.121 4.229 4.350 0.000 0.000 0.715 227 T C -1.096 172.967 174.700 -1.062 0.000 0.976 227 T CA -0.038 61.706 62.100 -0.594 0.000 3.779 227 T CB -1.448 67.198 68.868 -0.370 0.000 2.152 227 T HN 0.280 nan 8.240 nan 0.000 0.403 228 F N 2.089 121.736 119.950 -0.505 0.000 2.556 228 F HA 0.569 5.096 4.527 0.000 0.000 0.314 228 F C -0.073 175.261 175.800 -0.777 0.000 1.106 228 F CA -1.249 56.429 58.000 -0.537 0.000 0.911 228 F CB 1.356 40.061 39.000 -0.492 0.000 1.190 228 F HN 0.460 nan 8.300 nan 0.000 0.448 229 Y N 3.044 123.200 120.300 -0.241 0.000 2.888 229 Y HA 0.425 4.975 4.550 0.000 0.000 0.341 229 Y C 0.515 176.202 175.900 -0.355 0.000 1.241 229 Y CA -0.827 57.090 58.100 -0.305 0.000 1.440 229 Y CB -0.258 38.050 38.460 -0.253 0.000 1.517 229 Y HN 0.511 nan 8.280 nan 0.000 0.518 230 M N 1.139 120.457 119.600 -0.470 0.000 1.801 230 M HA 0.109 4.589 4.480 0.000 0.000 0.211 230 M C 0.187 176.281 176.300 -0.343 0.000 1.304 230 M CA 0.357 55.407 55.300 -0.416 0.000 0.912 230 M CB 0.319 32.559 32.600 -0.601 0.000 1.257 230 M HN 0.546 nan 8.290 nan 0.000 0.458 231 N N -0.564 118.040 118.700 -0.160 0.000 4.193 231 N HA 0.107 4.847 4.740 0.000 0.000 0.161 231 N C -2.225 173.336 175.510 0.085 0.000 1.406 231 N CA -0.159 52.886 53.050 -0.008 0.000 0.884 231 N CB 0.311 38.797 38.487 -0.001 0.000 1.738 231 N HN 0.297 nan 8.380 nan 0.000 0.780 232 V N 2.613 122.629 119.914 0.170 0.000 2.415 232 V HA 0.199 4.319 4.120 0.000 0.000 0.267 232 V C 1.160 177.321 176.094 0.111 0.000 1.042 232 V CA 0.028 62.420 62.300 0.152 0.000 1.000 232 V CB 0.618 32.557 31.823 0.194 0.000 1.015 232 V HN 0.599 nan 8.190 nan 0.000 0.478 233 E N 2.533 122.782 120.200 0.081 0.000 4.126 233 E HA 0.541 4.891 4.350 0.000 0.000 0.314 233 E C 0.151 176.784 176.600 0.055 0.000 1.438 233 E CA -0.007 56.430 56.400 0.062 0.000 1.682 233 E CB 1.142 30.872 29.700 0.050 0.000 1.454 233 E HN 0.683 nan 8.360 nan 0.000 0.810 234 S N -2.102 113.623 115.700 0.043 0.000 2.656 234 S HA 0.168 4.638 4.470 0.000 0.000 0.265 234 S C -0.301 174.315 174.600 0.027 0.000 1.110 234 S CA -0.457 57.764 58.200 0.036 0.000 0.821 234 S CB 0.906 64.127 63.200 0.036 0.000 1.099 234 S HN 0.157 nan 8.310 nan 0.000 0.471 235 V N 1.147 121.075 119.914 0.023 0.000 3.212 235 V HA 0.508 4.628 4.120 0.000 0.000 0.244 235 V C 1.890 177.993 176.094 0.015 0.000 1.151 235 V CA 0.760 63.069 62.300 0.015 0.000 1.119 235 V CB 0.040 31.868 31.823 0.009 0.000 0.838 235 V HN 1.711 nan 8.190 nan 0.000 0.470 236 G N 0.574 109.385 108.800 0.019 0.000 2.336 236 G HA2 -0.285 3.675 3.960 0.000 0.000 0.194 236 G HA3 -0.285 3.675 3.960 0.000 0.000 0.194 236 G C 1.211 176.124 174.900 0.021 0.000 0.999 236 G CA 0.995 46.106 45.100 0.018 0.000 0.669 236 G HN 0.570 nan 8.290 nan 0.000 0.482 237 S N -0.210 115.504 115.700 0.023 0.000 2.372 237 S HA 0.120 4.590 4.470 0.000 0.000 0.227 237 S C 1.003 175.620 174.600 0.028 0.000 1.044 237 S CA 1.670 59.887 58.200 0.029 0.000 1.050 237 S CB 0.069 63.289 63.200 0.034 0.000 0.901 237 S HN 0.633 nan 8.310 nan 0.000 0.447 238 I N 1.498 122.084 120.570 0.026 0.000 2.846 238 I HA 0.556 4.726 4.170 0.000 0.000 0.307 238 I C -2.775 173.354 176.117 0.021 0.000 1.053 238 I CA -2.890 58.423 61.300 0.022 0.000 1.050 238 I CB 1.653 39.667 38.000 0.023 0.000 1.239 238 I HN -0.102 nan 8.210 nan 0.000 0.439 239 P HA 0.159 nan 4.420 nan 0.000 0.282 239 P C 0.993 178.304 177.300 0.017 0.000 1.262 239 P CA -0.300 62.809 63.100 0.015 0.000 0.773 239 P CB 0.706 32.411 31.700 0.010 0.000 0.879 240 V N 2.753 122.681 119.914 0.023 0.000 2.402 240 V HA -0.361 3.759 4.120 0.000 0.000 0.264 240 V C 1.988 178.097 176.094 0.025 0.000 1.112 240 V CA 2.470 64.788 62.300 0.031 0.000 1.110 240 V CB -1.218 30.628 31.823 0.038 0.000 0.689 240 V HN 0.642 nan 8.190 nan 0.000 0.459 241 D N -0.381 120.024 120.400 0.009 0.000 2.084 241 D HA -0.210 4.430 4.640 0.000 0.000 0.199 241 D C 1.997 178.289 176.300 -0.013 0.000 0.981 241 D CA 1.340 55.333 54.000 -0.012 0.000 0.841 241 D CB -0.631 40.157 40.800 -0.019 0.000 0.997 241 D HN 0.394 nan 8.370 nan 0.000 0.454 242 Q N 0.496 120.293 119.800 -0.005 0.000 2.173 242 Q HA -0.096 4.244 4.340 0.000 0.000 0.208 242 Q C 2.573 178.575 176.000 0.004 0.000 0.989 242 Q CA 0.823 56.624 55.803 -0.003 0.000 0.872 242 Q CB -0.683 28.056 28.738 0.002 0.000 0.909 242 Q HN 0.321 nan 8.270 nan 0.000 0.420 243 V N 0.377 120.300 119.914 0.015 0.000 3.140 243 V HA -0.159 3.961 4.120 0.000 0.000 0.269 243 V C 1.955 178.069 176.094 0.032 0.000 1.149 243 V CA 1.140 63.457 62.300 0.028 0.000 1.162 243 V CB -0.405 31.441 31.823 0.039 0.000 0.756 243 V HN 0.094 nan 8.190 nan 0.000 0.523 244 V N -2.128 117.794 119.914 0.012 0.000 3.473 244 V HA 0.084 4.204 4.120 0.000 0.000 0.253 244 V C 1.947 178.028 176.094 -0.021 0.000 1.340 244 V CA 0.685 62.987 62.300 0.003 0.000 1.103 244 V CB 1.022 32.821 31.823 -0.041 0.000 0.881 244 V HN 0.332 nan 8.190 nan 0.000 0.451 245 V N 0.558 120.456 119.914 -0.028 0.000 2.273 245 V HA -0.122 3.998 4.120 0.000 0.000 0.242 245 V C 2.479 178.566 176.094 -0.012 0.000 1.035 245 V CA 1.795 64.077 62.300 -0.029 0.000 1.013 245 V CB -0.807 30.998 31.823 -0.029 0.000 0.652 245 V HN 0.386 nan 8.190 nan 0.000 0.452 246 R N 0.619 121.116 120.500 -0.004 0.000 2.211 246 R HA -0.144 4.196 4.340 0.000 0.000 0.240 246 R C 2.304 178.608 176.300 0.007 0.000 1.144 246 R CA 1.373 57.474 56.100 0.002 0.000 0.992 246 R CB -0.774 29.529 30.300 0.006 0.000 0.869 246 R HN 0.638 nan 8.270 nan 0.000 0.462 247 G N 1.755 110.560 108.800 0.009 0.000 2.505 247 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 247 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 247 G C 1.368 176.273 174.900 0.008 0.000 1.237 247 G CA 0.347 45.456 45.100 0.015 0.000 0.802 247 G HN 0.075 nan 8.290 nan 0.000 0.549 248 I N 1.773 122.345 120.570 0.003 0.000 2.399 248 I HA -0.164 4.006 4.170 0.000 0.000 0.254 248 I C 2.176 178.291 176.117 -0.003 0.000 1.146 248 I CA 1.706 63.004 61.300 -0.002 0.000 1.412 248 I CB -0.902 37.090 38.000 -0.013 0.000 1.076 248 I HN 0.182 nan 8.210 nan 0.000 0.432 249 D N 0.962 121.361 120.400 -0.003 0.000 2.085 249 D HA -0.124 4.516 4.640 0.000 0.000 0.199 249 D C 2.111 178.412 176.300 0.002 0.000 0.981 249 D CA 1.910 55.909 54.000 -0.001 0.000 0.834 249 D CB 0.065 40.865 40.800 -0.001 0.000 0.992 249 D HN 0.195 nan 8.370 nan 0.000 0.457 250 T N 1.160 115.717 114.554 0.005 0.000 2.607 250 T HA -0.191 4.159 4.350 0.000 0.000 0.267 250 T C 1.776 176.477 174.700 0.003 0.000 1.049 250 T CA 1.387 63.492 62.100 0.007 0.000 1.162 250 T CB -0.641 68.234 68.868 0.012 0.000 0.863 250 T HN 0.118 nan 8.240 nan 0.000 0.424 251 L N 1.418 122.642 121.223 0.002 0.000 2.263 251 L HA -0.092 4.248 4.340 0.000 0.000 0.216 251 L C 2.259 179.127 176.870 -0.004 0.000 1.111 251 L CA 1.626 56.465 54.840 -0.002 0.000 0.773 251 L CB -1.223 40.834 42.059 -0.003 0.000 0.906 251 L HN 0.351 nan 8.230 nan 0.000 0.439 252 Q N -0.578 119.221 119.800 -0.003 0.000 2.008 252 Q HA -0.184 4.156 4.340 0.000 0.000 0.196 252 Q C 2.208 178.206 176.000 -0.004 0.000 0.973 252 Q CA 1.367 57.168 55.803 -0.004 0.000 0.826 252 Q CB -0.030 28.706 28.738 -0.003 0.000 0.894 252 Q HN 0.486 nan 8.270 nan 0.000 0.439 253 K N 0.486 120.885 120.400 -0.002 0.000 2.089 253 K HA -0.210 4.110 4.320 0.000 0.000 0.210 253 K C 2.179 178.775 176.600 -0.006 0.000 1.048 253 K CA 1.555 57.840 56.287 -0.003 0.000 0.926 253 K CB -0.061 32.439 32.500 -0.000 0.000 0.714 253 K HN 0.149 nan 8.250 nan 0.000 0.448 254 K N 0.525 120.921 120.400 -0.007 0.000 1.969 254 K HA -0.156 4.165 4.320 0.000 0.000 0.216 254 K C 1.991 178.585 176.600 -0.010 0.000 1.048 254 K CA 1.764 58.045 56.287 -0.010 0.000 0.948 254 K CB -0.390 32.104 32.500 -0.010 0.000 0.726 254 K HN -0.060 nan 8.250 nan 0.000 0.442 255 V N 1.331 121.239 119.914 -0.009 0.000 2.636 255 V HA -0.307 3.813 4.120 0.000 0.000 0.258 255 V C 2.179 178.268 176.094 -0.008 0.000 1.092 255 V CA 1.974 64.269 62.300 -0.008 0.000 1.110 255 V CB -0.965 30.853 31.823 -0.007 0.000 0.685 255 V HN 0.411 nan 8.190 nan 0.000 0.481 256 A N 0.821 123.636 122.820 -0.007 0.000 1.850 256 A HA -0.121 4.199 4.320 0.000 0.000 0.212 256 A C 2.542 180.120 177.584 -0.009 0.000 1.208 256 A CA 1.608 53.641 52.037 -0.007 0.000 0.609 256 A CB -0.915 18.081 19.000 -0.006 0.000 0.860 256 A HN 0.668 nan 8.150 nan 0.000 0.448 257 S N 0.345 116.039 115.700 -0.011 0.000 2.407 257 S HA -0.222 4.249 4.470 0.000 0.000 0.235 257 S C 1.850 176.442 174.600 -0.014 0.000 1.036 257 S CA 1.726 59.917 58.200 -0.014 0.000 1.013 257 S CB -0.855 62.334 63.200 -0.019 0.000 0.820 257 S HN 0.466 nan 8.310 nan 0.000 0.476 258 I N 0.383 120.946 120.570 -0.012 0.000 2.133 258 I HA -0.091 4.079 4.170 0.000 0.000 0.238 258 I C 2.474 178.586 176.117 -0.009 0.000 1.074 258 I CA 0.998 62.291 61.300 -0.011 0.000 1.342 258 I CB -0.442 37.552 38.000 -0.011 0.000 1.053 258 I HN 0.293 nan 8.210 nan 0.000 0.404 259 L N 0.392 121.610 121.223 -0.008 0.000 2.189 259 L HA -0.230 4.110 4.340 0.000 0.000 0.214 259 L C 2.161 179.027 176.870 -0.006 0.000 1.097 259 L CA 1.656 56.492 54.840 -0.006 0.000 0.764 259 L CB -0.547 41.509 42.059 -0.005 0.000 0.900 259 L HN 0.206 nan 8.230 nan 0.000 0.436 260 L N -1.580 119.639 121.223 -0.008 0.000 2.270 260 L HA 0.090 4.430 4.340 0.000 0.000 0.210 260 L C 2.382 179.247 176.870 -0.008 0.000 1.104 260 L CA 1.484 56.319 54.840 -0.007 0.000 0.804 260 L CB -0.578 41.476 42.059 -0.008 0.000 0.937 260 L HN 0.194 nan 8.230 nan 0.000 0.450 261 A N -0.522 122.292 122.820 -0.010 0.000 1.873 261 A HA -0.130 4.190 4.320 0.000 0.000 0.215 261 A C 2.170 179.749 177.584 -0.008 0.000 1.186 261 A CA 1.614 53.645 52.037 -0.010 0.000 0.616 261 A CB -0.820 18.173 19.000 -0.012 0.000 0.823 261 A HN 0.410 nan 8.150 nan 0.000 0.442 262 L N -0.515 120.703 121.223 -0.007 0.000 2.187 262 L HA -0.174 4.166 4.340 0.000 0.000 0.213 262 L C 2.574 179.441 176.870 -0.005 0.000 1.100 262 L CA 1.604 56.440 54.840 -0.006 0.000 0.765 262 L CB -0.618 41.438 42.059 -0.005 0.000 0.904 262 L HN 0.364 nan 8.230 nan 0.000 0.437 263 T N -1.349 113.201 114.554 -0.005 0.000 2.894 263 T HA -0.119 4.231 4.350 0.000 0.000 0.258 263 T C 1.585 176.282 174.700 -0.004 0.000 1.043 263 T CA 0.804 62.901 62.100 -0.004 0.000 1.141 263 T CB -0.004 68.862 68.868 -0.004 0.000 0.873 263 T HN 0.389 nan 8.240 nan 0.000 0.449 264 Q N 0.099 119.896 119.800 -0.005 0.000 2.431 264 Q HA 0.273 4.614 4.340 0.000 0.000 0.210 264 Q C 1.471 177.468 176.000 -0.006 0.000 0.958 264 Q CA 0.396 56.196 55.803 -0.005 0.000 0.957 264 Q CB -0.047 28.687 28.738 -0.007 0.000 1.007 264 Q HN 0.415 nan 8.270 nan 0.000 0.511 265 M N -0.909 118.688 119.600 -0.005 0.000 2.289 265 M HA 0.079 4.559 4.480 0.000 0.000 0.335 265 M C 0.265 176.562 176.300 -0.004 0.000 0.961 265 M CA 0.171 55.468 55.300 -0.005 0.000 1.018 265 M CB 0.944 33.540 32.600 -0.006 0.000 1.678 265 M HN -0.044 nan 8.290 nan 0.000 0.589 266 D N 0.176 120.574 120.400 -0.004 0.000 2.333 266 D HA -0.016 4.624 4.640 0.000 0.000 0.208 266 D C 1.514 177.812 176.300 -0.003 0.000 0.984 266 D CA 0.785 54.783 54.000 -0.003 0.000 0.873 266 D CB 0.463 41.261 40.800 -0.003 0.000 0.935 266 D HN 0.347 nan 8.370 nan 0.000 0.521 267 Q N 0.462 120.261 119.800 -0.003 0.000 2.297 267 Q HA 0.024 4.364 4.340 0.000 0.000 0.204 267 Q C 0.175 176.174 176.000 -0.002 0.000 0.962 267 Q CA 0.841 56.643 55.803 -0.002 0.000 0.879 267 Q CB 0.510 29.247 28.738 -0.002 0.000 0.947 267 Q HN 0.425 nan 8.270 nan 0.000 0.462 268 D N 0.000 120.398 120.400 -0.003 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 268 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683