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 1nik_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 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 E N 0.161 120.357 120.200 -0.006 0.000 3.787 4 E HA 0.117 4.470 4.350 0.005 0.000 0.418 4 E C 0.931 177.529 176.600 -0.002 0.000 1.529 4 E CA 0.179 56.577 56.400 -0.004 0.000 2.366 4 E CB -0.241 29.456 29.700 -0.004 0.000 1.118 4 E HN 0.496 nan 8.360 nan 0.000 0.671 5 G N 0.837 109.638 108.800 0.000 0.000 2.226 5 G HA2 -0.086 3.877 3.960 0.005 0.000 0.166 5 G HA3 -0.086 3.877 3.960 0.005 0.000 0.166 5 G C -1.951 172.952 174.900 0.004 0.000 1.629 5 G CA -0.349 44.754 45.100 0.004 0.000 1.008 5 G HN 0.348 nan 8.290 nan 0.000 0.410 6 P HA -0.116 nan 4.420 nan 0.000 0.257 6 P C -0.709 176.590 177.300 -0.002 0.000 1.092 6 P CA 1.407 64.512 63.100 0.009 0.000 0.756 6 P CB -0.135 31.564 31.700 -0.001 0.000 0.669 7 Q N 0.841 120.643 119.800 0.003 0.000 2.309 7 Q HA 0.483 4.826 4.340 0.005 0.000 0.273 7 Q C -0.643 175.351 176.000 -0.010 0.000 1.040 7 Q CA -1.057 54.740 55.803 -0.011 0.000 0.834 7 Q CB 2.272 31.007 28.738 -0.005 0.000 1.345 7 Q HN 0.101 nan 8.270 nan 0.000 0.414 8 V N 1.290 121.179 119.914 -0.042 0.000 3.109 8 V HA 0.512 4.635 4.120 0.005 0.000 0.317 8 V C -0.163 175.925 176.094 -0.011 0.000 1.074 8 V CA -0.699 61.572 62.300 -0.048 0.000 1.033 8 V CB 1.547 33.252 31.823 -0.197 0.000 1.111 8 V HN 0.686 nan 8.190 nan 0.000 0.458 9 K N 1.734 122.155 120.400 0.035 0.000 3.098 9 K HA 0.422 4.745 4.320 0.005 0.000 0.204 9 K C -1.029 175.632 176.600 0.102 0.000 1.210 9 K CA -0.289 56.031 56.287 0.055 0.000 0.899 9 K CB 0.992 33.528 32.500 0.059 0.000 1.176 9 K HN 0.512 nan 8.250 nan 0.000 0.585 10 I N 1.869 122.493 120.570 0.090 0.000 2.845 10 I HA -0.169 4.004 4.170 0.005 0.000 0.296 10 I C 1.433 177.620 176.117 0.117 0.000 1.216 10 I CA 0.782 62.166 61.300 0.140 0.000 1.438 10 I CB 0.383 38.434 38.000 0.084 0.000 1.342 10 I HN 0.459 nan 8.210 nan 0.000 0.577 11 R N 4.033 124.605 120.500 0.120 0.000 2.098 11 R HA 0.197 4.540 4.340 0.005 0.000 0.203 11 R C 0.096 176.450 176.300 0.090 0.000 1.166 11 R CA 0.141 56.303 56.100 0.102 0.000 1.090 11 R CB 0.138 30.482 30.300 0.072 0.000 0.992 11 R HN 0.623 nan 8.270 nan 0.000 0.477 12 E N 0.021 120.271 120.200 0.083 0.000 2.243 12 E HA 0.705 5.058 4.350 0.005 0.000 0.260 12 E C -1.204 175.444 176.600 0.079 0.000 0.985 12 E CA -0.923 55.519 56.400 0.071 0.000 0.858 12 E CB 2.011 31.744 29.700 0.056 0.000 1.210 12 E HN 0.257 nan 8.360 nan 0.000 0.411 13 A N 0.789 123.648 122.820 0.065 0.000 2.580 13 A HA 0.568 4.891 4.320 0.005 0.000 0.301 13 A C -0.978 176.635 177.584 0.048 0.000 1.054 13 A CA -0.428 51.647 52.037 0.063 0.000 0.751 13 A CB 1.019 20.054 19.000 0.060 0.000 1.275 13 A HN 0.679 nan 8.150 nan 0.000 0.403 14 S N 0.957 116.685 115.700 0.046 0.000 2.694 14 S HA 0.497 4.970 4.470 0.005 0.000 0.273 14 S C 0.482 175.103 174.600 0.036 0.000 1.180 14 S CA -0.240 57.981 58.200 0.036 0.000 0.864 14 S CB 0.605 63.825 63.200 0.034 0.000 1.198 14 S HN 0.647 nan 8.310 nan 0.000 0.499 15 K N 0.391 120.808 120.400 0.029 0.000 2.209 15 K HA -0.046 4.277 4.320 0.005 0.000 0.204 15 K C 0.489 177.110 176.600 0.034 0.000 1.048 15 K CA 1.849 58.153 56.287 0.028 0.000 0.940 15 K CB -0.214 32.299 32.500 0.022 0.000 0.729 15 K HN 0.476 nan 8.250 nan 0.000 0.451 16 D N -0.703 119.719 120.400 0.036 0.000 2.463 16 D HA 0.052 4.695 4.640 0.005 0.000 0.237 16 D C 0.442 176.770 176.300 0.047 0.000 1.013 16 D CA 0.379 54.402 54.000 0.039 0.000 0.910 16 D CB 0.310 41.129 40.800 0.033 0.000 1.080 16 D HN 0.093 nan 8.370 nan 0.000 0.498 17 N N 0.313 119.043 118.700 0.049 0.000 2.432 17 N HA 0.442 5.185 4.740 0.005 0.000 0.292 17 N C -0.794 174.764 175.510 0.080 0.000 1.193 17 N CA -0.416 52.668 53.050 0.057 0.000 0.878 17 N CB 3.324 41.837 38.487 0.042 0.000 1.252 17 N HN -0.278 nan 8.380 nan 0.000 0.520 18 V N 0.930 120.906 119.914 0.104 0.000 3.020 18 V HA 0.019 4.142 4.120 0.005 0.000 0.275 18 V C -0.669 175.537 176.094 0.186 0.000 0.868 18 V CA -0.757 61.650 62.300 0.179 0.000 1.087 18 V CB 0.961 32.945 31.823 0.268 0.000 0.954 18 V HN 0.591 nan 8.190 nan 0.000 0.495 19 D N 3.956 124.401 120.400 0.075 0.000 2.417 19 D HA 0.358 5.001 4.640 0.005 0.000 0.250 19 D C -0.557 175.786 176.300 0.071 0.000 1.166 19 D CA 0.458 54.438 54.000 -0.032 0.000 0.881 19 D CB 0.742 41.528 40.800 -0.023 0.000 1.164 19 D HN 0.364 nan 8.370 nan 0.000 0.467 20 F N 1.731 121.670 119.950 -0.019 0.000 2.654 20 F HA 0.515 5.045 4.527 0.005 0.000 0.308 20 F C -1.335 174.417 175.800 -0.080 0.000 1.108 20 F CA -1.386 56.591 58.000 -0.038 0.000 0.957 20 F CB 0.621 39.609 39.000 -0.020 0.000 1.309 20 F HN 0.070 nan 8.300 nan 0.000 0.446 21 I N 3.565 124.264 120.570 0.214 0.000 2.315 21 I HA 0.349 4.522 4.170 0.005 0.000 0.291 21 I C -0.826 175.391 176.117 0.167 0.000 1.006 21 I CA -0.703 60.604 61.300 0.012 0.000 1.265 21 I CB 1.677 39.585 38.000 -0.153 0.000 1.387 21 I HN 0.623 nan 8.210 nan 0.000 0.475 22 L N 7.578 128.906 121.223 0.174 0.000 2.277 22 L HA 0.444 4.787 4.340 0.005 0.000 0.284 22 L C -0.072 176.894 176.870 0.160 0.000 1.028 22 L CA -0.020 54.942 54.840 0.203 0.000 0.835 22 L CB 0.789 43.022 42.059 0.290 0.000 1.215 22 L HN 0.737 nan 8.230 nan 0.000 0.425 23 S N 2.249 117.998 115.700 0.081 0.000 2.638 23 S HA 0.453 4.926 4.470 0.005 0.000 0.302 23 S C 0.045 174.686 174.600 0.068 0.000 1.096 23 S CA -0.772 57.462 58.200 0.056 0.000 0.953 23 S CB 1.621 64.808 63.200 -0.022 0.000 1.107 23 S HN 0.723 nan 8.310 nan 0.000 0.503 24 N N -0.849 117.887 118.700 0.060 0.000 2.726 24 N HA -0.149 4.594 4.740 0.005 0.000 0.253 24 N C -0.592 174.964 175.510 0.077 0.000 1.059 24 N CA 0.905 53.986 53.050 0.052 0.000 0.701 24 N CB -1.731 36.771 38.487 0.026 0.000 0.899 24 N HN 1.204 nan 8.380 nan 0.000 0.548 25 V N -2.864 117.137 119.914 0.144 0.000 3.188 25 V HA 0.651 4.774 4.120 0.005 0.000 0.305 25 V C 0.077 176.273 176.094 0.171 0.000 1.232 25 V CA -1.198 61.174 62.300 0.119 0.000 1.043 25 V CB 2.016 33.882 31.823 0.071 0.000 1.068 25 V HN 0.099 nan 8.190 nan 0.000 0.439 26 D N 0.543 120.992 120.400 0.081 0.000 2.255 26 D HA 0.441 5.084 4.640 0.005 0.000 0.249 26 D C 0.846 177.172 176.300 0.043 0.000 1.078 26 D CA -0.481 53.573 54.000 0.090 0.000 0.896 26 D CB 1.729 42.555 40.800 0.044 0.000 1.194 26 D HN 0.665 nan 8.370 nan 0.000 0.429 27 L N 3.592 124.905 121.223 0.150 0.000 2.043 27 L HA -0.166 4.177 4.340 0.005 0.000 0.212 27 L C 1.876 178.726 176.870 -0.032 0.000 1.075 27 L CA 2.082 56.965 54.840 0.072 0.000 0.752 27 L CB -1.014 41.123 42.059 0.131 0.000 0.891 27 L HN 0.536 nan 8.230 nan 0.000 0.432 28 A N -0.563 122.260 122.820 0.005 0.000 1.917 28 A HA -0.326 3.997 4.320 0.005 0.000 0.219 28 A C 2.453 180.017 177.584 -0.034 0.000 1.182 28 A CA 2.592 54.627 52.037 -0.005 0.000 0.633 28 A CB -0.699 18.304 19.000 0.006 0.000 0.819 28 A HN 0.640 nan 8.150 nan 0.000 0.448 29 M N -0.867 118.698 119.600 -0.059 0.000 2.123 29 M HA 0.001 4.484 4.480 0.005 0.000 0.263 29 M C 2.356 178.585 176.300 -0.117 0.000 1.069 29 M CA 1.429 56.687 55.300 -0.071 0.000 1.133 29 M CB -0.254 32.310 32.600 -0.059 0.000 1.356 29 M HN 0.422 nan 8.290 nan 0.000 0.415 30 A N 0.678 123.329 122.820 -0.282 0.000 1.940 30 A HA -0.292 4.031 4.320 0.005 0.000 0.221 30 A C 1.765 179.342 177.584 -0.011 0.000 1.190 30 A CA 2.581 54.383 52.037 -0.392 0.000 0.647 30 A CB -1.314 16.923 19.000 -1.273 0.000 0.821 30 A HN 0.688 nan 8.150 nan 0.000 0.457 31 N N -0.580 118.125 118.700 0.008 0.000 2.083 31 N HA -0.084 4.659 4.740 0.005 0.000 0.190 31 N C 1.913 177.412 175.510 -0.020 0.000 1.047 31 N CA 1.706 54.756 53.050 -0.000 0.000 0.845 31 N CB -0.300 38.163 38.487 -0.040 0.000 1.025 31 N HN 0.326 nan 8.380 nan 0.000 0.428 32 S N 0.414 116.100 115.700 -0.024 0.000 2.389 32 S HA -0.208 4.265 4.470 0.005 0.000 0.231 32 S C 1.761 176.358 174.600 -0.004 0.000 1.052 32 S CA 1.291 59.481 58.200 -0.017 0.000 1.053 32 S CB -0.587 62.603 63.200 -0.016 0.000 0.886 32 S HN 0.367 nan 8.310 nan 0.000 0.456 33 L N 2.224 123.450 121.223 0.004 0.000 1.976 33 L HA -0.068 4.275 4.340 0.005 0.000 0.209 33 L C 2.410 179.309 176.870 0.048 0.000 1.071 33 L CA 2.038 56.895 54.840 0.027 0.000 0.746 33 L CB -0.772 41.307 42.059 0.035 0.000 0.890 33 L HN 0.233 nan 8.230 nan 0.000 0.432 34 R N -0.356 120.183 120.500 0.065 0.000 2.113 34 R HA -0.238 4.105 4.340 0.005 0.000 0.244 34 R C 2.288 178.599 176.300 0.017 0.000 1.142 34 R CA 2.164 58.303 56.100 0.066 0.000 0.953 34 R CB -0.325 30.004 30.300 0.050 0.000 0.860 34 R HN 0.442 nan 8.270 nan 0.000 0.438 35 R N 0.210 120.702 120.500 -0.013 0.000 2.096 35 R HA -0.100 4.243 4.340 0.005 0.000 0.229 35 R C 2.462 178.765 176.300 0.005 0.000 1.134 35 R CA 1.750 57.840 56.100 -0.018 0.000 0.917 35 R CB -1.052 29.231 30.300 -0.028 0.000 0.832 35 R HN 0.074 nan 8.270 nan 0.000 0.430 36 V N 1.882 121.802 119.914 0.009 0.000 2.311 36 V HA -0.363 3.760 4.120 0.005 0.000 0.256 36 V C 2.529 178.641 176.094 0.030 0.000 1.077 36 V CA 2.187 64.497 62.300 0.017 0.000 1.067 36 V CB -0.512 31.321 31.823 0.016 0.000 0.659 36 V HN 0.357 nan 8.190 nan 0.000 0.451 37 M N -1.225 118.399 119.600 0.040 0.000 2.065 37 M HA -0.187 4.296 4.480 0.005 0.000 0.259 37 M C 2.123 178.453 176.300 0.050 0.000 1.069 37 M CA 2.131 57.463 55.300 0.053 0.000 1.110 37 M CB -0.318 32.325 32.600 0.072 0.000 1.328 37 M HN 0.259 nan 8.290 nan 0.000 0.405 38 I N -0.613 119.980 120.570 0.039 0.000 2.208 38 I HA -0.272 3.901 4.170 0.005 0.000 0.245 38 I C 2.068 178.210 176.117 0.042 0.000 1.097 38 I CA 1.558 62.880 61.300 0.036 0.000 1.363 38 I CB -0.269 37.741 38.000 0.017 0.000 1.051 38 I HN 0.335 nan 8.210 nan 0.000 0.413 39 A N -0.992 121.848 122.820 0.034 0.000 2.358 39 A HA 0.156 4.479 4.320 0.005 0.000 0.223 39 A C 1.565 179.170 177.584 0.036 0.000 1.218 39 A CA -0.071 51.989 52.037 0.038 0.000 0.942 39 A CB 0.170 19.183 19.000 0.020 0.000 1.005 39 A HN 0.325 nan 8.150 nan 0.000 0.514 40 E N -0.509 119.709 120.200 0.031 0.000 2.601 40 E HA 0.295 4.648 4.350 0.005 0.000 0.219 40 E C -0.618 176.001 176.600 0.032 0.000 0.964 40 E CA -0.241 56.173 56.400 0.024 0.000 1.050 40 E CB 0.704 30.411 29.700 0.012 0.000 1.068 40 E HN 0.508 nan 8.360 nan 0.000 0.496 41 I N 3.473 124.069 120.570 0.043 0.000 2.471 41 I HA 0.111 4.284 4.170 0.005 0.000 0.286 41 I C -2.184 173.966 176.117 0.055 0.000 1.079 41 I CA -1.963 59.364 61.300 0.044 0.000 1.398 41 I CB 0.510 38.540 38.000 0.050 0.000 1.403 41 I HN -0.236 nan 8.210 nan 0.000 0.530 42 P HA 0.252 nan 4.420 nan 0.000 0.272 42 P C -0.708 176.635 177.300 0.072 0.000 1.240 42 P CA -0.101 63.019 63.100 0.034 0.000 0.791 42 P CB 0.744 32.433 31.700 -0.019 0.000 0.978 43 T N 0.096 114.720 114.554 0.116 0.000 2.775 43 T HA 0.346 4.699 4.350 0.005 0.000 0.320 43 T C -1.621 173.258 174.700 0.297 0.000 1.597 43 T CA -0.470 61.749 62.100 0.198 0.000 1.022 43 T CB 0.536 69.560 68.868 0.261 0.000 1.485 43 T HN 0.155 nan 8.240 nan 0.000 0.494 44 L N 2.211 123.569 121.223 0.224 0.000 2.307 44 L HA 0.916 5.259 4.340 0.005 0.000 0.282 44 L C -0.532 176.451 176.870 0.189 0.000 1.051 44 L CA -0.021 54.953 54.840 0.224 0.000 0.804 44 L CB 0.670 42.791 42.059 0.104 0.000 1.197 44 L HN 0.935 nan 8.230 nan 0.000 0.431 45 A N 4.961 127.879 122.820 0.164 0.000 2.594 45 A HA 0.514 4.837 4.320 0.005 0.000 0.296 45 A C -0.936 176.552 177.584 -0.160 0.000 1.061 45 A CA -0.657 51.298 52.037 -0.136 0.000 0.689 45 A CB 0.598 19.257 19.000 -0.567 0.000 1.280 45 A HN 0.631 nan 8.150 nan 0.000 0.406 46 I N 1.727 122.179 120.570 -0.197 0.000 2.662 46 I HA 0.023 4.196 4.170 0.005 0.000 0.285 46 I C 0.179 176.151 176.117 -0.241 0.000 1.161 46 I CA 0.873 62.074 61.300 -0.165 0.000 1.415 46 I CB 0.495 38.406 38.000 -0.148 0.000 1.385 46 I HN 0.729 nan 8.210 nan 0.000 0.552 47 D N 4.609 124.931 120.400 -0.130 0.000 2.804 47 D HA 0.199 4.842 4.640 0.005 0.000 0.308 47 D C -0.593 175.677 176.300 -0.049 0.000 1.371 47 D CA 0.006 53.941 54.000 -0.108 0.000 0.823 47 D CB 0.481 41.364 40.800 0.138 0.000 1.126 47 D HN 0.397 nan 8.370 nan 0.000 0.467 48 S N -0.237 115.417 115.700 -0.076 0.000 2.574 48 S HA 0.246 4.719 4.470 0.005 0.000 0.331 48 S C -1.923 172.642 174.600 -0.058 0.000 0.901 48 S CA -0.672 57.495 58.200 -0.055 0.000 0.834 48 S CB 0.144 63.309 63.200 -0.058 0.000 1.102 48 S HN -0.109 nan 8.310 nan 0.000 0.473 49 V N 4.803 124.695 119.914 -0.037 0.000 2.409 49 V HA 0.542 4.665 4.120 0.005 0.000 0.291 49 V C 0.084 176.174 176.094 -0.006 0.000 1.020 49 V CA -0.560 61.725 62.300 -0.025 0.000 0.848 49 V CB 1.660 33.471 31.823 -0.020 0.000 0.990 49 V HN 0.849 nan 8.190 nan 0.000 0.430 50 E N 3.997 124.197 120.200 -0.001 0.000 2.081 50 E HA 0.453 4.806 4.350 0.005 0.000 0.276 50 E C -1.195 175.412 176.600 0.012 0.000 0.950 50 E CA -0.408 55.999 56.400 0.011 0.000 0.776 50 E CB 1.561 31.274 29.700 0.021 0.000 1.094 50 E HN 0.514 nan 8.360 nan 0.000 0.402 51 V N 4.984 124.906 119.914 0.013 0.000 2.432 51 V HA 0.079 4.202 4.120 0.005 0.000 0.275 51 V C 1.096 177.199 176.094 0.014 0.000 1.043 51 V CA -0.062 62.246 62.300 0.014 0.000 0.925 51 V CB 1.349 33.181 31.823 0.015 0.000 0.985 51 V HN 0.818 nan 8.190 nan 0.000 0.466 52 E N 2.436 122.644 120.200 0.014 0.000 2.162 52 E HA 0.108 4.461 4.350 0.005 0.000 0.193 52 E C -0.048 176.560 176.600 0.014 0.000 0.953 52 E CA 0.684 57.092 56.400 0.013 0.000 0.849 52 E CB 0.752 30.459 29.700 0.012 0.000 0.810 52 E HN 0.766 nan 8.360 nan 0.000 0.470 53 T N 0.179 114.743 114.554 0.017 0.000 3.041 53 T HA 0.290 4.643 4.350 0.005 0.000 0.321 53 T C -1.260 173.453 174.700 0.022 0.000 1.184 53 T CA -0.788 61.325 62.100 0.021 0.000 1.050 53 T CB 1.485 70.370 68.868 0.027 0.000 1.159 53 T HN 0.004 nan 8.240 nan 0.000 0.469 54 N N 0.957 119.668 118.700 0.018 0.000 2.710 54 N HA 0.232 4.975 4.740 0.005 0.000 0.244 54 N C 0.243 175.755 175.510 0.003 0.000 1.321 54 N CA -0.431 52.624 53.050 0.009 0.000 0.758 54 N CB 0.703 39.191 38.487 0.003 0.000 1.284 54 N HN 0.449 nan 8.380 nan 0.000 0.530 55 T N -0.192 114.368 114.554 0.010 0.000 3.194 55 T HA 0.054 4.407 4.350 0.005 0.000 0.251 55 T C 0.688 175.374 174.700 -0.023 0.000 1.132 55 T CA 0.276 62.379 62.100 0.004 0.000 1.028 55 T CB -0.271 68.612 68.868 0.026 0.000 0.976 55 T HN 0.415 nan 8.240 nan 0.000 0.535 56 T N 1.378 115.911 114.554 -0.035 0.000 2.667 56 T HA 0.130 4.483 4.350 0.005 0.000 0.305 56 T C 1.736 176.391 174.700 -0.076 0.000 1.022 56 T CA -0.500 61.561 62.100 -0.064 0.000 0.995 56 T CB 0.712 69.532 68.868 -0.080 0.000 1.026 56 T HN -0.048 nan 8.240 nan 0.000 0.527 57 V N -0.230 119.622 119.914 -0.104 0.000 3.354 57 V HA 0.181 4.304 4.120 0.005 0.000 0.258 57 V C 0.743 176.743 176.094 -0.157 0.000 1.159 57 V CA 0.671 62.904 62.300 -0.111 0.000 1.125 57 V CB -0.847 30.908 31.823 -0.113 0.000 0.774 57 V HN 0.491 nan 8.190 nan 0.000 0.464 58 L N 0.314 121.413 121.223 -0.207 0.000 2.375 58 L HA 0.754 5.097 4.340 0.005 0.000 0.268 58 L C 0.520 177.290 176.870 -0.166 0.000 1.058 58 L CA -0.512 54.132 54.840 -0.327 0.000 0.803 58 L CB 0.935 42.699 42.059 -0.491 0.000 1.212 58 L HN 0.123 nan 8.230 nan 0.000 0.451 59 A N 0.947 123.706 122.820 -0.101 0.000 2.313 59 A HA 0.185 4.508 4.320 0.005 0.000 0.261 59 A C 0.381 178.002 177.584 0.061 0.000 1.090 59 A CA -0.241 51.815 52.037 0.031 0.000 0.807 59 A CB 0.227 19.299 19.000 0.121 0.000 1.055 59 A HN 0.888 nan 8.150 nan 0.000 0.492 60 D N 0.276 120.709 120.400 0.055 0.000 2.081 60 D HA -0.167 4.476 4.640 0.005 0.000 0.194 60 D C 1.962 178.317 176.300 0.092 0.000 0.986 60 D CA 1.827 55.860 54.000 0.054 0.000 0.837 60 D CB -0.118 40.704 40.800 0.037 0.000 0.985 60 D HN 0.778 nan 8.370 nan 0.000 0.448 61 E N 0.898 121.154 120.200 0.092 0.000 2.267 61 E HA -0.244 4.109 4.350 0.005 0.000 0.197 61 E C 2.034 178.732 176.600 0.164 0.000 0.998 61 E CA 0.795 57.252 56.400 0.094 0.000 0.830 61 E CB -0.785 28.947 29.700 0.053 0.000 0.751 61 E HN 0.521 nan 8.360 nan 0.000 0.491 62 F N 1.382 121.342 119.950 0.016 0.000 2.113 62 F HA -0.074 4.455 4.527 0.005 0.000 0.297 62 F C 2.329 178.164 175.800 0.059 0.000 1.103 62 F CA 1.027 59.046 58.000 0.031 0.000 1.248 62 F CB 0.043 39.048 39.000 0.009 0.000 0.999 62 F HN -0.127 nan 8.300 nan 0.000 0.475 63 I N 0.454 121.247 120.570 0.371 0.000 2.202 63 I HA -0.278 3.895 4.170 0.005 0.000 0.242 63 I C 2.778 178.982 176.117 0.145 0.000 1.091 63 I CA 1.047 62.474 61.300 0.212 0.000 1.368 63 I CB -0.955 37.089 38.000 0.072 0.000 1.058 63 I HN 0.215 nan 8.210 nan 0.000 0.410 64 A N 0.442 123.330 122.820 0.113 0.000 1.917 64 A HA -0.340 3.983 4.320 0.005 0.000 0.219 64 A C 2.193 179.802 177.584 0.041 0.000 1.182 64 A CA 2.400 54.468 52.037 0.052 0.000 0.633 64 A CB -1.092 17.932 19.000 0.041 0.000 0.819 64 A HN 0.570 nan 8.150 nan 0.000 0.448 65 H N 0.266 119.327 119.070 -0.015 0.000 2.319 65 H HA -0.134 4.425 4.556 0.004 0.000 0.299 65 H C 2.214 177.504 175.328 -0.062 0.000 1.092 65 H CA 2.318 58.327 56.048 -0.066 0.000 1.302 65 H CB -0.155 29.548 29.762 -0.098 0.000 1.373 65 H HN 0.526 nan 8.280 nan 0.000 0.497 66 R N 0.085 120.547 120.500 -0.063 0.000 2.081 66 R HA -0.088 4.255 4.340 0.005 0.000 0.235 66 R C 2.634 178.860 176.300 -0.123 0.000 1.131 66 R CA 1.522 57.559 56.100 -0.105 0.000 0.960 66 R CB -0.535 29.809 30.300 0.074 0.000 0.856 66 R HN 0.329 nan 8.270 nan 0.000 0.436 67 L N 0.578 121.754 121.223 -0.078 0.000 1.989 67 L HA -0.145 4.198 4.340 0.005 0.000 0.211 67 L C 2.739 179.512 176.870 -0.161 0.000 1.071 67 L CA 1.674 56.460 54.840 -0.089 0.000 0.749 67 L CB -1.220 40.801 42.059 -0.063 0.000 0.890 67 L HN 0.395 nan 8.230 nan 0.000 0.431 68 G N 0.065 108.730 108.800 -0.223 0.000 2.505 68 G HA2 -0.284 3.679 3.960 0.005 0.000 0.220 68 G HA3 -0.284 3.679 3.960 0.005 0.000 0.220 68 G C 1.492 176.183 174.900 -0.348 0.000 1.145 68 G CA 0.652 45.548 45.100 -0.340 0.000 0.761 68 G HN 0.150 nan 8.290 nan 0.000 0.571 69 L N 0.658 121.692 121.223 -0.316 0.000 2.275 69 L HA 0.267 4.610 4.340 0.005 0.000 0.215 69 L C 1.522 178.302 176.870 -0.150 0.000 1.119 69 L CA -0.001 54.693 54.840 -0.242 0.000 0.790 69 L CB -0.481 41.423 42.059 -0.259 0.000 0.919 69 L HN 0.169 nan 8.230 nan 0.000 0.443 70 I N 2.881 123.375 120.570 -0.126 0.000 2.662 70 I HA -0.009 4.164 4.170 0.005 0.000 0.285 70 I C -1.649 174.429 176.117 -0.065 0.000 1.161 70 I CA -1.161 60.097 61.300 -0.070 0.000 1.415 70 I CB 0.235 38.206 38.000 -0.049 0.000 1.385 70 I HN 0.070 nan 8.210 nan 0.000 0.552 71 P HA 0.198 nan 4.420 nan 0.000 0.271 71 P C -1.002 176.301 177.300 0.004 0.000 1.220 71 P CA 0.073 63.166 63.100 -0.012 0.000 0.768 71 P CB 0.940 32.644 31.700 0.007 0.000 0.848 72 L N 1.746 122.975 121.223 0.011 0.000 2.341 72 L HA 0.390 4.733 4.340 0.005 0.000 0.267 72 L C 0.635 177.536 176.870 0.052 0.000 1.009 72 L CA -1.354 53.502 54.840 0.027 0.000 0.819 72 L CB 1.746 43.808 42.059 0.005 0.000 1.323 72 L HN 0.305 nan 8.230 nan 0.000 0.425 73 Q N 0.702 120.549 119.800 0.078 0.000 2.369 73 Q HA 0.051 4.394 4.340 0.005 0.000 0.295 73 Q C -0.186 175.856 176.000 0.071 0.000 1.075 73 Q CA 0.778 56.637 55.803 0.093 0.000 0.941 73 Q CB 0.793 29.630 28.738 0.163 0.000 1.260 73 Q HN 0.624 nan 8.270 nan 0.000 0.417 74 S N 2.972 118.712 115.700 0.066 0.000 3.067 74 S HA 0.085 4.558 4.470 0.005 0.000 0.253 74 S C 0.652 175.279 174.600 0.044 0.000 0.942 74 S CA -0.157 58.078 58.200 0.058 0.000 1.197 74 S CB -0.165 63.079 63.200 0.072 0.000 1.143 74 S HN 0.794 nan 8.310 nan 0.000 0.638 75 M N 1.986 121.613 119.600 0.044 0.000 2.065 75 M HA -0.086 4.397 4.480 0.005 0.000 0.259 75 M C 0.341 176.653 176.300 0.021 0.000 1.071 75 M CA 1.816 57.135 55.300 0.032 0.000 1.109 75 M CB -0.008 32.612 32.600 0.033 0.000 1.313 75 M HN 0.018 nan 8.290 nan 0.000 0.408 76 D N 0.660 121.073 120.400 0.023 0.000 2.400 76 D HA 0.030 4.673 4.640 0.005 0.000 0.243 76 D C 1.410 177.707 176.300 -0.004 0.000 1.184 76 D CA 0.164 54.170 54.000 0.010 0.000 0.853 76 D CB -0.095 40.715 40.800 0.017 0.000 0.944 76 D HN 0.367 nan 8.370 nan 0.000 0.501 77 I N 0.819 121.386 120.570 -0.006 0.000 2.567 77 I HA -0.179 3.994 4.170 0.005 0.000 0.257 77 I C 1.759 177.835 176.117 -0.069 0.000 1.184 77 I CA 1.028 62.311 61.300 -0.028 0.000 1.451 77 I CB -0.320 37.673 38.000 -0.013 0.000 1.089 77 I HN 0.077 nan 8.210 nan 0.000 0.441 78 E N 0.400 120.568 120.200 -0.054 0.000 2.472 78 E HA -0.182 4.171 4.350 0.005 0.000 0.200 78 E C 1.120 177.679 176.600 -0.069 0.000 1.046 78 E CA 0.362 56.720 56.400 -0.070 0.000 0.871 78 E CB 0.036 29.710 29.700 -0.043 0.000 0.806 78 E HN 0.655 nan 8.360 nan 0.000 0.533 79 Q N 0.341 120.109 119.800 -0.053 0.000 2.141 79 Q HA 0.249 4.592 4.340 0.005 0.000 0.248 79 Q C -0.481 175.494 176.000 -0.041 0.000 0.834 79 Q CA -0.286 55.492 55.803 -0.041 0.000 1.096 79 Q CB 0.363 29.089 28.738 -0.020 0.000 1.189 79 Q HN -0.007 nan 8.270 nan 0.000 0.471 80 L N 0.498 121.679 121.223 -0.069 0.000 2.386 80 L HA 0.532 4.875 4.340 0.005 0.000 0.271 80 L C -0.702 176.096 176.870 -0.120 0.000 0.993 80 L CA -0.422 54.380 54.840 -0.063 0.000 0.819 80 L CB 2.110 44.140 42.059 -0.049 0.000 1.294 80 L HN 0.118 nan 8.230 nan 0.000 0.414 81 E N 2.648 122.799 120.200 -0.082 0.000 2.322 81 E HA 0.210 4.563 4.350 0.005 0.000 0.257 81 E C -1.296 175.251 176.600 -0.088 0.000 1.155 81 E CA -0.605 55.728 56.400 -0.111 0.000 0.936 81 E CB 0.865 30.548 29.700 -0.029 0.000 1.130 81 E HN 0.554 nan 8.360 nan 0.000 0.465 82 Y N 0.633 120.903 120.300 -0.050 0.000 2.336 82 Y HA -0.008 4.545 4.550 0.005 0.000 0.335 82 Y C 1.566 177.430 175.900 -0.059 0.000 1.046 82 Y CA -0.464 57.594 58.100 -0.070 0.000 1.198 82 Y CB 1.197 39.598 38.460 -0.098 0.000 1.182 82 Y HN 0.539 nan 8.280 nan 0.000 0.502 83 S N 2.639 118.420 115.700 0.135 0.000 2.392 83 S HA -0.282 4.191 4.470 0.005 0.000 0.232 83 S C 1.945 176.557 174.600 0.020 0.000 1.041 83 S CA 1.890 60.135 58.200 0.074 0.000 1.026 83 S CB -0.244 63.007 63.200 0.086 0.000 0.845 83 S HN 0.725 nan 8.310 nan 0.000 0.465 84 R N 0.696 121.198 120.500 0.003 0.000 2.328 84 R HA 0.041 4.384 4.340 0.005 0.000 0.207 84 R C 0.419 176.661 176.300 -0.098 0.000 1.056 84 R CA 1.380 57.447 56.100 -0.056 0.000 1.016 84 R CB -0.185 30.060 30.300 -0.093 0.000 0.872 84 R HN 0.246 nan 8.270 nan 0.000 0.471 85 D N -0.236 120.115 120.400 -0.082 0.000 2.479 85 D HA 0.047 4.690 4.640 0.005 0.000 0.221 85 D C -0.071 176.037 176.300 -0.320 0.000 1.104 85 D CA -0.131 53.759 54.000 -0.183 0.000 0.849 85 D CB 0.255 41.022 40.800 -0.055 0.000 1.072 85 D HN 0.154 nan 8.370 nan 0.000 0.502 86 C N 1.095 120.298 119.300 -0.162 0.000 2.637 86 C HA 0.137 4.600 4.460 0.005 0.000 0.418 86 C C 1.366 176.256 174.990 -0.167 0.000 1.319 86 C CA -0.294 58.671 59.018 -0.089 0.000 1.949 86 C CB -1.138 26.613 27.740 0.017 0.000 2.639 86 C HN 0.136 nan 8.230 nan 0.000 0.594 87 F N 4.110 124.073 119.950 0.021 0.000 2.795 87 F HA 0.135 4.664 4.527 0.003 0.000 0.303 87 F C 1.793 177.600 175.800 0.011 0.000 1.186 87 F CA -0.201 57.808 58.000 0.015 0.000 1.415 87 F CB -0.904 38.102 39.000 0.010 0.000 1.106 87 F HN 0.754 nan 8.300 nan 0.000 0.558 88 C N -0.756 118.618 119.300 0.122 0.000 2.480 88 C HA 0.388 4.851 4.460 0.005 0.000 0.358 88 C C 0.514 175.530 174.990 0.044 0.000 1.309 88 C CA -1.139 57.924 59.018 0.076 0.000 2.465 88 C CB 0.702 28.470 27.740 0.047 0.000 2.379 88 C HN 0.511 nan 8.230 nan 0.000 0.642 89 E N 1.452 121.665 120.200 0.021 0.000 2.194 89 E HA 0.249 4.601 4.350 0.005 0.000 0.284 89 E C 0.276 176.873 176.600 -0.006 0.000 1.035 89 E CA 0.143 56.549 56.400 0.011 0.000 0.836 89 E CB 0.413 30.114 29.700 0.002 0.000 1.070 89 E HN 0.869 nan 8.360 nan 0.000 0.401 90 D N 1.973 122.388 120.400 0.024 0.000 4.352 90 D HA -0.267 4.376 4.640 0.005 0.000 0.135 90 D C -0.517 175.853 176.300 0.115 0.000 0.758 90 D CA 2.177 56.220 54.000 0.071 0.000 1.133 90 D CB -0.946 39.882 40.800 0.047 0.000 0.571 90 D HN 0.842 nan 8.370 nan 0.000 0.555 91 H N 0.269 119.354 119.070 0.025 0.000 2.824 91 H HA 0.744 5.303 4.556 0.004 0.000 0.345 91 H C 0.582 175.926 175.328 0.028 0.000 1.252 91 H CA -0.024 56.041 56.048 0.028 0.000 1.246 91 H CB 1.293 31.074 29.762 0.031 0.000 1.908 91 H HN 0.961 nan 8.280 nan 0.000 0.601 92 C N -1.545 117.844 119.300 0.150 0.000 3.260 92 C HA 0.271 4.734 4.460 0.005 0.000 0.366 92 C C -0.016 175.035 174.990 0.102 0.000 1.537 92 C CA -0.647 58.416 59.018 0.075 0.000 1.160 92 C CB 0.928 28.693 27.740 0.041 0.000 1.760 92 C HN 0.849 nan 8.230 nan 0.000 0.432 93 D N -0.011 120.427 120.400 0.064 0.000 2.325 93 D HA 0.073 4.716 4.640 0.005 0.000 0.234 93 D C 0.941 177.267 176.300 0.042 0.000 1.122 93 D CA 0.429 54.460 54.000 0.052 0.000 0.850 93 D CB 0.226 41.048 40.800 0.037 0.000 0.921 93 D HN 0.493 nan 8.370 nan 0.000 0.513 94 K N -0.114 120.315 120.400 0.049 0.000 2.399 94 K HA 0.044 4.367 4.320 0.005 0.000 0.196 94 K C 1.401 178.023 176.600 0.036 0.000 1.103 94 K CA 0.268 56.579 56.287 0.040 0.000 0.986 94 K CB 0.689 33.219 32.500 0.051 0.000 0.952 94 K HN 0.193 nan 8.250 nan 0.000 0.541 95 C N -0.877 118.455 119.300 0.053 0.000 3.657 95 C HA 0.446 4.909 4.460 0.005 0.000 0.291 95 C C 0.381 175.411 174.990 0.067 0.000 1.572 95 C CA -0.473 58.576 59.018 0.053 0.000 1.818 95 C CB -0.767 27.013 27.740 0.068 0.000 2.903 95 C HN 0.172 nan 8.230 nan 0.000 0.632 96 S N -0.272 115.469 115.700 0.067 0.000 2.752 96 S HA 0.866 5.339 4.470 0.005 0.000 0.284 96 S C -1.555 173.064 174.600 0.032 0.000 1.189 96 S CA -0.397 57.835 58.200 0.053 0.000 0.835 96 S CB 1.586 64.821 63.200 0.058 0.000 1.192 96 S HN 0.706 nan 8.310 nan 0.000 0.506 97 V N 0.977 120.895 119.914 0.005 0.000 2.653 97 V HA 0.478 4.601 4.120 0.005 0.000 0.298 97 V C -1.123 174.955 176.094 -0.026 0.000 1.097 97 V CA -0.647 61.646 62.300 -0.012 0.000 0.908 97 V CB 1.529 33.330 31.823 -0.038 0.000 1.024 97 V HN 0.857 nan 8.190 nan 0.000 0.435 98 V N 6.043 125.951 119.914 -0.009 0.000 2.370 98 V HA 0.541 4.664 4.120 0.005 0.000 0.279 98 V C -0.070 176.015 176.094 -0.015 0.000 1.029 98 V CA -0.407 61.886 62.300 -0.013 0.000 0.870 98 V CB 1.444 33.285 31.823 0.031 0.000 0.984 98 V HN 0.643 nan 8.190 nan 0.000 0.451 99 L N 3.724 124.934 121.223 -0.023 0.000 2.334 99 L HA 0.697 5.040 4.340 0.005 0.000 0.273 99 L C 0.072 176.939 176.870 -0.005 0.000 1.013 99 L CA -0.414 54.416 54.840 -0.016 0.000 0.816 99 L CB 2.141 44.187 42.059 -0.023 0.000 1.278 99 L HN 0.497 nan 8.230 nan 0.000 0.431 100 T N 2.629 117.186 114.554 0.004 0.000 2.855 100 T HA 0.628 4.981 4.350 0.005 0.000 0.281 100 T C -0.854 173.855 174.700 0.014 0.000 1.007 100 T CA -0.387 61.719 62.100 0.010 0.000 1.009 100 T CB 2.110 70.986 68.868 0.014 0.000 0.983 100 T HN 0.258 nan 8.240 nan 0.000 0.455 101 L N 3.199 124.430 121.223 0.014 0.000 2.381 101 L HA 0.525 4.868 4.340 0.005 0.000 0.274 101 L C -1.178 175.706 176.870 0.023 0.000 0.988 101 L CA -0.149 54.702 54.840 0.019 0.000 0.824 101 L CB 1.700 43.766 42.059 0.013 0.000 1.263 101 L HN 0.639 nan 8.230 nan 0.000 0.410 102 Q N 4.283 124.102 119.800 0.032 0.000 2.271 102 Q HA 0.872 5.215 4.340 0.005 0.000 0.268 102 Q C -1.437 174.597 176.000 0.057 0.000 1.021 102 Q CA -0.801 55.026 55.803 0.039 0.000 0.802 102 Q CB 2.447 31.204 28.738 0.031 0.000 1.282 102 Q HN 0.769 nan 8.270 nan 0.000 0.431 103 A N 2.283 125.149 122.820 0.077 0.000 2.488 103 A HA 0.789 5.112 4.320 0.005 0.000 0.298 103 A C -2.054 175.636 177.584 0.176 0.000 1.044 103 A CA -0.476 51.619 52.037 0.096 0.000 0.693 103 A CB 1.214 20.240 19.000 0.043 0.000 1.272 103 A HN 0.594 nan 8.150 nan 0.000 0.402 104 F N 1.803 121.748 119.950 -0.007 0.000 2.540 104 F HA 0.655 5.185 4.527 0.005 0.000 0.317 104 F C 0.601 176.395 175.800 -0.010 0.000 1.104 104 F CA -0.596 57.399 58.000 -0.009 0.000 0.913 104 F CB 1.963 40.961 39.000 -0.004 0.000 1.170 104 F HN 0.762 nan 8.300 nan 0.000 0.450 105 G N 4.197 112.580 108.800 -0.695 0.000 2.389 105 G HA2 0.238 4.201 3.960 0.005 0.000 0.287 105 G HA3 0.238 4.201 3.960 0.005 0.000 0.287 105 G C 0.173 174.610 174.900 -0.771 0.000 1.126 105 G CA -0.049 44.714 45.100 -0.562 0.000 1.073 105 G HN 0.825 nan 8.290 nan 0.000 0.429 106 E N 2.024 122.036 120.200 -0.312 0.000 2.052 106 E HA 0.039 4.392 4.350 0.005 0.000 0.192 106 E C 2.068 178.614 176.600 -0.090 0.000 0.958 106 E CA 0.651 56.981 56.400 -0.117 0.000 0.835 106 E CB 0.077 29.813 29.700 0.060 0.000 0.811 106 E HN 0.535 nan 8.360 nan 0.000 0.462 107 S N 0.143 115.807 115.700 -0.059 0.000 2.596 107 S HA 0.105 4.578 4.470 0.005 0.000 0.260 107 S C 0.555 175.116 174.600 -0.065 0.000 1.336 107 S CA -0.342 57.833 58.200 -0.042 0.000 0.993 107 S CB 0.906 64.093 63.200 -0.022 0.000 0.923 107 S HN 0.246 nan 8.310 nan 0.000 0.567 108 E N 0.371 120.544 120.200 -0.045 0.000 2.370 108 E HA 0.112 4.465 4.350 0.005 0.000 0.194 108 E C -0.040 176.536 176.600 -0.040 0.000 1.057 108 E CA -0.102 56.269 56.400 -0.047 0.000 1.011 108 E CB 0.053 29.733 29.700 -0.033 0.000 1.132 108 E HN 0.733 nan 8.360 nan 0.000 0.450 109 S N -0.416 115.261 115.700 -0.039 0.000 2.661 109 S HA 0.108 4.581 4.470 0.005 0.000 0.245 109 S C -0.082 174.498 174.600 -0.033 0.000 1.117 109 S CA -0.592 57.591 58.200 -0.029 0.000 1.091 109 S CB 0.351 63.542 63.200 -0.016 0.000 0.887 109 S HN 0.011 nan 8.310 nan 0.000 0.491 110 T N 1.958 116.482 114.554 -0.051 0.000 0.844 110 T HA -0.158 4.195 4.350 0.005 0.000 0.740 110 T C -0.153 174.517 174.700 -0.051 0.000 0.987 110 T CA 0.905 62.970 62.100 -0.058 0.000 3.913 110 T CB -1.104 67.735 68.868 -0.048 0.000 2.211 110 T HN 0.594 nan 8.240 nan 0.000 0.385 111 T N 6.005 120.517 114.554 -0.069 0.000 2.767 111 T HA 0.352 4.705 4.350 0.005 0.000 0.288 111 T C 0.730 175.382 174.700 -0.080 0.000 0.963 111 T CA -0.638 61.431 62.100 -0.052 0.000 1.019 111 T CB 0.643 69.477 68.868 -0.057 0.000 0.923 111 T HN 0.545 nan 8.240 nan 0.000 0.468 112 N N 1.302 119.953 118.700 -0.081 0.000 2.508 112 N HA 0.513 5.256 4.740 0.005 0.000 0.285 112 N C -1.022 174.300 175.510 -0.314 0.000 1.144 112 N CA -0.703 52.197 53.050 -0.249 0.000 0.978 112 N CB 1.368 39.644 38.487 -0.351 0.000 1.180 112 N HN 0.230 nan 8.380 nan 0.000 0.484 113 V N 2.981 122.640 119.914 -0.425 0.000 2.326 113 V HA 0.306 4.429 4.120 0.005 0.000 0.281 113 V C -0.989 174.886 176.094 -0.364 0.000 1.015 113 V CA -0.564 61.577 62.300 -0.266 0.000 0.823 113 V CB -0.205 31.537 31.823 -0.135 0.000 1.009 113 V HN 0.555 nan 8.190 nan 0.000 0.436 114 Y N 1.810 122.112 120.300 0.004 0.000 2.519 114 Y HA 0.311 4.864 4.550 0.005 0.000 0.324 114 Y C 1.815 177.719 175.900 0.006 0.000 1.214 114 Y CA -0.212 57.891 58.100 0.004 0.000 1.260 114 Y CB 1.343 39.806 38.460 0.006 0.000 1.311 114 Y HN 0.586 nan 8.280 nan 0.000 0.505 115 S N 0.151 115.961 115.700 0.183 0.000 2.474 115 S HA -0.191 4.282 4.470 0.005 0.000 0.235 115 S C 1.523 176.182 174.600 0.097 0.000 0.997 115 S CA 1.184 59.443 58.200 0.098 0.000 0.949 115 S CB -0.530 62.712 63.200 0.070 0.000 0.766 115 S HN 0.777 nan 8.310 nan 0.000 0.517 116 K N 0.673 121.147 120.400 0.123 0.000 2.515 116 K HA -0.054 4.269 4.320 0.005 0.000 0.196 116 K C 0.324 176.973 176.600 0.081 0.000 1.038 116 K CA 1.424 57.759 56.287 0.079 0.000 0.967 116 K CB -0.211 32.311 32.500 0.037 0.000 0.780 116 K HN 0.224 nan 8.250 nan 0.000 0.483 117 D N 0.951 121.411 120.400 0.099 0.000 2.350 117 D HA 0.098 4.741 4.640 0.005 0.000 0.213 117 D C 0.426 176.760 176.300 0.056 0.000 1.031 117 D CA 0.129 54.177 54.000 0.079 0.000 0.861 117 D CB 0.123 40.976 40.800 0.089 0.000 0.926 117 D HN 0.174 nan 8.370 nan 0.000 0.520 118 L N 0.811 122.064 121.223 0.049 0.000 2.483 118 L HA 0.121 4.464 4.340 0.005 0.000 0.276 118 L C 0.003 176.894 176.870 0.035 0.000 1.213 118 L CA 0.047 54.906 54.840 0.032 0.000 0.843 118 L CB 0.833 42.904 42.059 0.021 0.000 1.107 118 L HN -0.239 nan 8.230 nan 0.000 0.487 119 V N 4.617 124.546 119.914 0.024 0.000 2.419 119 V HA 0.281 4.404 4.120 0.005 0.000 0.287 119 V C 0.222 176.323 176.094 0.011 0.000 1.017 119 V CA -0.530 61.786 62.300 0.026 0.000 0.844 119 V CB 1.572 33.411 31.823 0.028 0.000 1.011 119 V HN 0.484 nan 8.190 nan 0.000 0.429 120 I N 4.681 125.251 120.570 0.002 0.000 2.742 120 I HA -0.013 4.160 4.170 0.005 0.000 0.287 120 I C 1.158 177.274 176.117 -0.002 0.000 1.186 120 I CA 0.576 61.862 61.300 -0.024 0.000 1.417 120 I CB 0.748 38.707 38.000 -0.068 0.000 1.377 120 I HN 0.381 nan 8.210 nan 0.000 0.556 121 V N 4.543 124.457 119.914 0.000 0.000 2.922 121 V HA -0.054 4.069 4.120 0.005 0.000 0.242 121 V C 1.271 177.374 176.094 0.014 0.000 1.094 121 V CA 0.909 63.216 62.300 0.012 0.000 1.106 121 V CB 0.494 32.328 31.823 0.017 0.000 0.799 121 V HN 0.914 nan 8.190 nan 0.000 0.474 122 S N 1.019 116.727 115.700 0.012 0.000 2.606 122 S HA 0.076 4.549 4.470 0.005 0.000 0.257 122 S C 0.037 174.644 174.600 0.012 0.000 1.327 122 S CA -0.142 58.070 58.200 0.020 0.000 0.984 122 S CB 0.306 63.523 63.200 0.028 0.000 0.941 122 S HN 0.453 nan 8.310 nan 0.000 0.576 123 N N 0.558 119.268 118.700 0.017 0.000 2.437 123 N HA 0.256 4.999 4.740 0.005 0.000 0.243 123 N C 0.778 176.295 175.510 0.012 0.000 1.041 123 N CA -0.345 52.715 53.050 0.015 0.000 0.940 123 N CB -0.076 38.422 38.487 0.018 0.000 1.133 123 N HN 0.665 nan 8.380 nan 0.000 0.506 124 L N 3.044 124.271 121.223 0.007 0.000 2.261 124 L HA -0.121 4.221 4.340 0.005 0.000 0.216 124 L C 0.717 177.596 176.870 0.015 0.000 1.114 124 L CA 0.494 55.336 54.840 0.003 0.000 0.777 124 L CB -0.454 41.612 42.059 0.012 0.000 0.910 124 L HN 0.760 nan 8.230 nan 0.000 0.440 125 M N -0.513 119.098 119.600 0.019 0.000 2.537 125 M HA -0.199 4.284 4.480 0.005 0.000 0.205 125 M C 1.018 177.331 176.300 0.021 0.000 0.450 125 M CA 0.777 56.088 55.300 0.019 0.000 0.553 125 M CB -2.760 29.849 32.600 0.016 0.000 2.046 125 M HN 0.512 nan 8.290 nan 0.000 0.797 126 G N 1.280 110.097 108.800 0.028 0.000 2.258 126 G HA2 -0.316 3.647 3.960 0.005 0.000 0.274 126 G HA3 -0.316 3.647 3.960 0.005 0.000 0.274 126 G C 0.175 175.095 174.900 0.033 0.000 1.021 126 G CA 1.070 46.189 45.100 0.032 0.000 0.798 126 G HN 0.846 nan 8.290 nan 0.000 0.507 127 R N -1.054 119.468 120.500 0.036 0.000 2.514 127 R HA 0.544 4.887 4.340 0.005 0.000 0.301 127 R C -0.456 175.879 176.300 0.059 0.000 0.962 127 R CA -1.175 54.946 56.100 0.035 0.000 0.882 127 R CB 0.951 31.263 30.300 0.021 0.000 1.143 127 R HN 0.010 nan 8.270 nan 0.000 0.452 128 N N 3.164 121.904 118.700 0.067 0.000 2.416 128 N HA 0.178 4.921 4.740 0.005 0.000 0.271 128 N C -0.942 174.630 175.510 0.103 0.000 1.245 128 N CA 0.088 53.204 53.050 0.111 0.000 0.940 128 N CB 0.096 38.630 38.487 0.079 0.000 1.175 128 N HN 0.714 nan 8.380 nan 0.000 0.483 129 I N 1.032 121.668 120.570 0.110 0.000 2.785 129 I HA 0.322 4.495 4.170 0.005 0.000 0.293 129 I C -0.150 175.905 176.117 -0.102 0.000 1.446 129 I CA -0.477 60.838 61.300 0.026 0.000 1.028 129 I CB 1.350 39.352 38.000 0.003 0.000 1.349 129 I HN 0.596 nan 8.210 nan 0.000 0.438 130 G N 6.197 114.957 108.800 -0.066 0.000 2.374 130 G HA2 -0.201 3.762 3.960 0.005 0.000 0.289 130 G HA3 -0.201 3.762 3.960 0.005 0.000 0.289 130 G C -0.701 174.035 174.900 -0.273 0.000 1.004 130 G CA 0.013 45.037 45.100 -0.127 0.000 1.292 130 G HN 0.772 nan 8.290 nan 0.000 0.502 131 H N 0.549 119.628 119.070 0.014 0.000 2.823 131 H HA 0.289 4.848 4.556 0.006 0.000 0.332 131 H C -2.411 172.923 175.328 0.011 0.000 0.980 131 H CA -1.873 54.183 56.048 0.012 0.000 1.286 131 H CB 2.142 31.911 29.762 0.012 0.000 1.541 131 H HN 0.116 nan 8.280 nan 0.000 0.521 132 P HA -0.100 nan 4.420 nan 0.000 0.253 132 P C 0.425 177.772 177.300 0.078 0.000 1.159 132 P CA 0.585 63.730 63.100 0.074 0.000 0.779 132 P CB 0.200 31.940 31.700 0.067 0.000 0.745 133 I N 5.402 126.008 120.570 0.061 0.000 2.556 133 I HA 0.094 4.267 4.170 0.005 0.000 0.284 133 I C 0.755 176.892 176.117 0.034 0.000 1.114 133 I CA 0.414 61.743 61.300 0.048 0.000 1.418 133 I CB 0.194 38.219 38.000 0.042 0.000 1.394 133 I HN 0.243 nan 8.210 nan 0.000 0.552 134 I N 6.789 127.373 120.570 0.023 0.000 2.468 134 I HA 0.199 4.372 4.170 0.005 0.000 0.285 134 I C 0.223 176.342 176.117 0.004 0.000 1.039 134 I CA -0.279 61.028 61.300 0.011 0.000 1.074 134 I CB 1.666 39.666 38.000 0.001 0.000 1.228 134 I HN 0.581 nan 8.210 nan 0.000 0.436 135 Q N 2.018 121.822 119.800 0.006 0.000 2.189 135 Q HA 0.131 4.474 4.340 0.005 0.000 0.223 135 Q C 0.225 176.224 176.000 -0.001 0.000 0.828 135 Q CA -0.398 55.408 55.803 0.004 0.000 0.967 135 Q CB 0.868 29.613 28.738 0.011 0.000 1.139 135 Q HN 0.600 nan 8.270 nan 0.000 0.497 136 D N 1.756 122.152 120.400 -0.007 0.000 2.278 136 D HA -0.125 4.518 4.640 0.005 0.000 0.234 136 D C 0.849 177.137 176.300 -0.020 0.000 1.344 136 D CA 0.774 54.764 54.000 -0.016 0.000 0.892 136 D CB 0.864 41.641 40.800 -0.039 0.000 1.204 136 D HN 0.046 nan 8.370 nan 0.000 0.489 137 K N 0.131 120.517 120.400 -0.024 0.000 2.190 137 K HA 0.004 4.327 4.320 0.005 0.000 0.202 137 K C 1.547 178.126 176.600 -0.036 0.000 1.045 137 K CA 0.359 56.632 56.287 -0.022 0.000 0.976 137 K CB 0.051 32.542 32.500 -0.015 0.000 0.849 137 K HN 0.326 nan 8.250 nan 0.000 0.468 138 E N -0.009 120.160 120.200 -0.052 0.000 2.427 138 E HA 0.067 4.420 4.350 0.005 0.000 0.196 138 E C 0.365 176.905 176.600 -0.102 0.000 1.028 138 E CA 0.468 56.823 56.400 -0.075 0.000 0.864 138 E CB 0.300 29.946 29.700 -0.090 0.000 0.813 138 E HN 0.576 nan 8.360 nan 0.000 0.514 139 G N 2.187 110.931 108.800 -0.093 0.000 2.248 139 G HA2 -0.223 3.740 3.960 0.005 0.000 0.263 139 G HA3 -0.223 3.740 3.960 0.005 0.000 0.263 139 G C -0.462 174.345 174.900 -0.155 0.000 1.082 139 G CA -0.227 44.816 45.100 -0.095 0.000 0.863 139 G HN 0.200 nan 8.290 nan 0.000 0.495 140 N N 0.697 119.270 118.700 -0.211 0.000 2.813 140 N HA 0.374 5.117 4.740 0.005 0.000 0.282 140 N C 0.829 176.295 175.510 -0.074 0.000 1.748 140 N CA 0.172 53.004 53.050 -0.363 0.000 0.860 140 N CB 1.069 38.951 38.487 -1.010 0.000 1.204 140 N HN 0.615 nan 8.380 nan 0.000 0.490 141 G N 0.781 109.584 108.800 0.004 0.000 2.138 141 G HA2 0.214 4.177 3.960 0.005 0.000 0.263 141 G HA3 0.214 4.177 3.960 0.005 0.000 0.263 141 G C 0.610 175.586 174.900 0.127 0.000 1.103 141 G CA 0.310 45.446 45.100 0.059 0.000 1.014 141 G HN 0.278 nan 8.290 nan 0.000 0.418 142 V N 1.750 121.738 119.914 0.124 0.000 3.627 142 V HA -0.229 3.894 4.120 0.005 0.000 0.518 142 V C 0.128 176.325 176.094 0.173 0.000 0.682 142 V CA 0.391 62.763 62.300 0.119 0.000 2.073 142 V CB -0.513 31.349 31.823 0.064 0.000 2.489 142 V HN 1.120 nan 8.190 nan 0.000 0.513 143 L N 5.903 127.179 121.223 0.089 0.000 2.272 143 L HA 0.534 4.877 4.340 0.005 0.000 0.284 143 L C 0.668 177.495 176.870 -0.072 0.000 1.045 143 L CA 0.254 55.064 54.840 -0.050 0.000 0.842 143 L CB 0.520 42.550 42.059 -0.047 0.000 1.224 143 L HN 0.564 nan 8.230 nan 0.000 0.430 144 I N 2.868 123.377 120.570 -0.101 0.000 2.162 144 I HA -0.059 4.114 4.170 0.005 0.000 0.238 144 I C 0.940 177.007 176.117 -0.084 0.000 1.076 144 I CA 0.986 62.250 61.300 -0.061 0.000 1.353 144 I CB -0.011 37.961 38.000 -0.047 0.000 1.063 144 I HN 0.666 nan 8.210 nan 0.000 0.408 145 C N -0.478 118.736 119.300 -0.142 0.000 3.321 145 C HA 0.459 4.922 4.460 0.005 0.000 0.329 145 C C -1.625 173.261 174.990 -0.172 0.000 1.394 145 C CA -0.891 58.041 59.018 -0.142 0.000 1.291 145 C CB 1.736 29.408 27.740 -0.114 0.000 1.606 145 C HN 0.217 nan 8.230 nan 0.000 0.463 146 K N 2.260 122.571 120.400 -0.148 0.000 2.371 146 K HA 0.805 5.128 4.320 0.005 0.000 0.251 146 K C -1.361 175.168 176.600 -0.119 0.000 0.934 146 K CA -0.414 55.790 56.287 -0.138 0.000 0.798 146 K CB 1.768 34.195 32.500 -0.122 0.000 1.204 146 K HN 0.562 nan 8.250 nan 0.000 0.427 147 L N 1.385 122.539 121.223 -0.115 0.000 2.319 147 L HA 0.573 4.916 4.340 0.005 0.000 0.267 147 L C 0.541 177.337 176.870 -0.123 0.000 1.011 147 L CA -1.132 53.636 54.840 -0.119 0.000 0.818 147 L CB 1.728 43.709 42.059 -0.131 0.000 1.316 147 L HN 0.548 nan 8.230 nan 0.000 0.432 148 R N 0.292 120.715 120.500 -0.129 0.000 2.544 148 R HA 0.304 4.647 4.340 0.005 0.000 0.205 148 R C 1.196 177.400 176.300 -0.160 0.000 1.324 148 R CA -0.513 55.515 56.100 -0.120 0.000 1.008 148 R CB 0.507 30.750 30.300 -0.095 0.000 2.138 148 R HN 0.546 nan 8.270 nan 0.000 0.514 149 K N -0.431 119.888 120.400 -0.135 0.000 1.975 149 K HA -0.148 4.175 4.320 0.005 0.000 0.225 149 K C 1.073 177.514 176.600 -0.266 0.000 1.050 149 K CA 1.996 58.192 56.287 -0.152 0.000 0.992 149 K CB -0.555 31.888 32.500 -0.095 0.000 0.738 149 K HN 0.618 nan 8.250 nan 0.000 0.446 150 G N 1.553 110.208 108.800 -0.241 0.000 4.928 150 G HA2 0.168 4.131 3.960 0.005 0.000 0.321 150 G HA3 0.168 4.131 3.960 0.005 0.000 0.321 150 G C -0.842 173.909 174.900 -0.249 0.000 1.455 150 G CA -0.400 44.473 45.100 -0.379 0.000 1.081 150 G HN 0.170 nan 8.290 nan 0.000 0.569 151 Q N 0.457 120.079 119.800 -0.297 0.000 2.230 151 Q HA 0.440 4.783 4.340 0.005 0.000 0.253 151 Q C -0.619 175.370 176.000 -0.017 0.000 0.919 151 Q CA -0.303 55.434 55.803 -0.109 0.000 0.908 151 Q CB 2.241 30.916 28.738 -0.105 0.000 1.245 151 Q HN 0.395 nan 8.270 nan 0.000 0.437 152 E N 1.119 121.382 120.200 0.106 0.000 2.244 152 E HA 0.608 4.961 4.350 0.005 0.000 0.266 152 E C -1.465 175.183 176.600 0.080 0.000 0.914 152 E CA -0.922 55.587 56.400 0.181 0.000 0.794 152 E CB 1.794 31.616 29.700 0.203 0.000 1.210 152 E HN 0.191 nan 8.360 nan 0.000 0.414 153 L N 2.240 123.510 121.223 0.078 0.000 2.611 153 L HA 0.323 4.666 4.340 0.005 0.000 0.263 153 L C -1.683 175.212 176.870 0.040 0.000 0.969 153 L CA -0.083 54.779 54.840 0.038 0.000 0.894 153 L CB 1.265 43.333 42.059 0.015 0.000 1.229 153 L HN 0.343 nan 8.230 nan 0.000 0.416 154 K N 5.659 126.077 120.400 0.030 0.000 2.572 154 K HA 0.702 5.025 4.320 0.005 0.000 0.244 154 K C -1.443 175.167 176.600 0.017 0.000 0.965 154 K CA -0.415 55.886 56.287 0.024 0.000 0.943 154 K CB 0.868 33.380 32.500 0.020 0.000 1.154 154 K HN 0.600 nan 8.250 nan 0.000 0.447 155 L N 1.223 122.455 121.223 0.014 0.000 2.271 155 L HA 0.676 5.019 4.340 0.005 0.000 0.265 155 L C -0.374 176.500 176.870 0.008 0.000 1.013 155 L CA -1.069 53.777 54.840 0.010 0.000 0.820 155 L CB 2.377 44.439 42.059 0.006 0.000 1.352 155 L HN 0.462 nan 8.230 nan 0.000 0.443 156 T N -0.292 114.264 114.554 0.004 0.000 3.355 156 T HA 0.344 4.697 4.350 0.005 0.000 0.324 156 T C -0.802 173.892 174.700 -0.011 0.000 0.932 156 T CA -0.513 61.589 62.100 0.003 0.000 1.032 156 T CB 0.764 69.641 68.868 0.015 0.000 1.027 156 T HN 0.517 nan 8.240 nan 0.000 0.456 157 C N 2.136 121.422 119.300 -0.024 0.000 2.399 157 C HA 0.869 5.332 4.460 0.005 0.000 0.348 157 C C 0.352 175.298 174.990 -0.074 0.000 1.183 157 C CA -0.853 58.136 59.018 -0.048 0.000 2.023 157 C CB 0.967 28.676 27.740 -0.051 0.000 2.361 157 C HN 0.704 nan 8.230 nan 0.000 0.521 158 V N 2.218 122.063 119.914 -0.114 0.000 2.325 158 V HA 0.559 4.682 4.120 0.005 0.000 0.280 158 V C 0.457 176.484 176.094 -0.111 0.000 1.016 158 V CA -0.162 62.032 62.300 -0.176 0.000 0.818 158 V CB 0.900 32.486 31.823 -0.394 0.000 1.019 158 V HN 1.103 nan 8.190 nan 0.000 0.434 159 A N 5.875 128.656 122.820 -0.065 0.000 2.409 159 A HA 0.694 5.017 4.320 0.005 0.000 0.262 159 A C 0.133 177.750 177.584 0.055 0.000 1.113 159 A CA -0.144 51.887 52.037 -0.011 0.000 0.790 159 A CB 0.380 19.372 19.000 -0.014 0.000 1.046 159 A HN 0.791 nan 8.150 nan 0.000 0.496 160 K N 1.290 121.794 120.400 0.172 0.000 2.395 160 K HA 0.407 4.730 4.320 0.005 0.000 0.245 160 K C -0.613 176.205 176.600 0.363 0.000 1.017 160 K CA -0.969 55.455 56.287 0.229 0.000 0.852 160 K CB 2.160 34.796 32.500 0.227 0.000 1.311 160 K HN 0.676 nan 8.250 nan 0.000 0.452 161 K N 0.536 121.069 120.400 0.221 0.000 2.298 161 K HA 0.329 4.652 4.320 0.005 0.000 0.280 161 K C -0.382 176.193 176.600 -0.041 0.000 1.032 161 K CA 0.007 56.379 56.287 0.142 0.000 0.958 161 K CB 0.682 33.167 32.500 -0.026 0.000 0.978 161 K HN 0.785 nan 8.250 nan 0.000 0.472 162 G N 2.891 111.368 108.800 -0.538 0.000 2.600 162 G HA2 0.536 4.499 3.960 0.005 0.000 0.293 162 G HA3 0.536 4.499 3.960 0.005 0.000 0.293 162 G C -1.403 172.900 174.900 -0.996 0.000 1.408 162 G CA -0.915 43.194 45.100 -1.653 0.000 0.782 162 G HN 0.691 nan 8.290 nan 0.000 0.482 163 I N -3.174 116.973 120.570 -0.705 0.000 2.865 163 I HA 0.719 4.892 4.170 0.005 0.000 0.302 163 I C 1.200 177.395 176.117 0.131 0.000 1.140 163 I CA -0.838 60.397 61.300 -0.108 0.000 1.021 163 I CB 2.046 39.998 38.000 -0.080 0.000 1.233 163 I HN 0.804 nan 8.210 nan 0.000 0.427 164 A N 3.329 126.263 122.820 0.190 0.000 2.054 164 A HA -0.213 4.110 4.320 0.005 0.000 0.223 164 A C 2.071 179.737 177.584 0.136 0.000 1.169 164 A CA 2.043 54.196 52.037 0.193 0.000 0.655 164 A CB -0.729 18.343 19.000 0.119 0.000 0.812 164 A HN 0.866 nan 8.150 nan 0.000 0.462 165 K N -0.929 119.515 120.400 0.073 0.000 2.062 165 K HA -0.101 4.222 4.320 0.005 0.000 0.205 165 K C 2.008 178.644 176.600 0.060 0.000 1.051 165 K CA 1.380 57.688 56.287 0.036 0.000 0.941 165 K CB -0.139 32.356 32.500 -0.009 0.000 0.719 165 K HN 0.611 nan 8.250 nan 0.000 0.440 166 E N -0.700 119.547 120.200 0.079 0.000 2.152 166 E HA -0.098 4.255 4.350 0.005 0.000 0.192 166 E C 0.065 176.873 176.600 0.347 0.000 0.983 166 E CA 0.898 57.385 56.400 0.145 0.000 0.818 166 E CB 0.188 29.929 29.700 0.069 0.000 0.758 166 E HN 0.238 nan 8.360 nan 0.000 0.467 167 H N -3.193 116.088 119.070 0.351 0.000 3.094 167 H HA 0.304 4.862 4.556 0.005 0.000 0.346 167 H C -0.215 175.266 175.328 0.255 0.000 1.238 167 H CA 0.236 56.465 56.048 0.301 0.000 1.209 167 H CB 1.350 31.296 29.762 0.306 0.000 1.911 167 H HN -0.080 nan 8.280 nan 0.000 0.540 168 A N 3.463 126.292 122.820 0.015 0.000 2.066 168 A HA -0.108 4.215 4.320 0.005 0.000 0.218 168 A C 2.005 179.729 177.584 0.232 0.000 1.157 168 A CA 1.325 53.425 52.037 0.104 0.000 0.670 168 A CB -0.523 18.452 19.000 -0.041 0.000 0.804 168 A HN 0.757 nan 8.150 nan 0.000 0.453 169 K N -1.551 119.123 120.400 0.456 0.000 2.152 169 K HA -0.184 4.139 4.320 0.005 0.000 0.206 169 K C 1.196 177.786 176.600 -0.017 0.000 1.048 169 K CA 1.287 57.595 56.287 0.035 0.000 0.933 169 K CB -0.318 31.968 32.500 -0.356 0.000 0.721 169 K HN 0.596 nan 8.250 nan 0.000 0.447 170 W N 2.633 124.001 121.300 0.113 0.000 3.377 170 W HA 0.218 4.880 4.660 0.003 0.000 0.277 170 W C 0.385 176.940 176.519 0.060 0.000 1.311 170 W CA 0.172 57.560 57.345 0.070 0.000 1.703 170 W CB -0.435 29.072 29.460 0.078 0.000 1.095 170 W HN 0.147 nan 8.180 nan 0.000 0.715 171 G N 1.783 110.719 108.800 0.228 0.000 2.372 171 G HA2 0.264 4.227 3.960 0.005 0.000 0.283 171 G HA3 0.264 4.227 3.960 0.005 0.000 0.283 171 G C -1.410 173.560 174.900 0.116 0.000 1.177 171 G CA -0.680 44.511 45.100 0.152 0.000 0.842 171 G HN -0.114 nan 8.290 nan 0.000 0.503 172 P HA 0.113 nan 4.420 nan 0.000 0.244 172 P C 1.660 179.001 177.300 0.067 0.000 1.191 172 P CA 0.584 63.733 63.100 0.083 0.000 0.829 172 P CB 0.820 32.571 31.700 0.084 0.000 1.008 173 A N 0.971 123.831 122.820 0.067 0.000 1.902 173 A HA 0.181 4.504 4.320 0.005 0.000 0.217 173 A C 1.833 179.447 177.584 0.050 0.000 1.181 173 A CA 2.618 54.690 52.037 0.059 0.000 0.623 173 A CB -1.243 17.792 19.000 0.058 0.000 0.818 173 A HN 0.333 nan 8.150 nan 0.000 0.443 174 A N -2.002 120.844 122.820 0.044 0.000 4.785 174 A HA 0.091 4.414 4.320 0.005 0.000 0.313 174 A C 0.972 178.574 177.584 0.031 0.000 1.980 174 A CA 2.025 54.083 52.037 0.035 0.000 0.726 174 A CB -1.758 17.262 19.000 0.034 0.000 1.312 174 A HN 2.409 nan 8.150 nan 0.000 0.384 175 A N -0.730 122.109 122.820 0.032 0.000 2.422 175 A HA 0.733 5.056 4.320 0.005 0.000 0.302 175 A C -0.652 176.952 177.584 0.033 0.000 1.041 175 A CA 0.178 52.231 52.037 0.028 0.000 0.708 175 A CB 1.027 20.041 19.000 0.023 0.000 1.257 175 A HN 1.242 nan 8.150 nan 0.000 0.414 176 I N 2.697 123.288 120.570 0.036 0.000 2.411 176 I HA 0.239 4.412 4.170 0.005 0.000 0.284 176 I C 0.119 176.278 176.117 0.071 0.000 1.012 176 I CA -0.297 61.032 61.300 0.049 0.000 1.119 176 I CB 1.689 39.726 38.000 0.062 0.000 1.261 176 I HN 0.723 nan 8.210 nan 0.000 0.448 177 E N 5.869 126.104 120.200 0.059 0.000 2.392 177 E HA 0.400 4.753 4.350 0.005 0.000 0.256 177 E C -1.013 175.707 176.600 0.200 0.000 1.145 177 E CA -0.163 56.289 56.400 0.087 0.000 0.929 177 E CB 1.583 31.300 29.700 0.028 0.000 0.998 177 E HN 0.462 nan 8.360 nan 0.000 0.442 178 F N 0.500 120.459 119.950 0.014 0.000 2.770 178 F HA 0.175 4.705 4.527 0.005 0.000 0.334 178 F C -1.413 174.459 175.800 0.119 0.000 1.116 178 F CA -0.287 57.757 58.000 0.073 0.000 1.152 178 F CB 1.189 40.232 39.000 0.071 0.000 1.418 178 F HN 0.476 nan 8.300 nan 0.000 0.618 179 E N 4.781 125.046 120.200 0.109 0.000 2.383 179 E HA 0.572 4.925 4.350 0.005 0.000 0.275 179 E C -2.056 174.648 176.600 0.173 0.000 0.918 179 E CA -0.879 55.592 56.400 0.118 0.000 0.764 179 E CB 2.829 32.519 29.700 -0.017 0.000 1.252 179 E HN 0.556 nan 8.360 nan 0.000 0.449 180 Y N 0.746 121.084 120.300 0.064 0.000 2.436 180 Y HA 0.427 4.979 4.550 0.005 0.000 0.327 180 Y C -1.082 174.808 175.900 -0.017 0.000 1.138 180 Y CA -1.182 56.923 58.100 0.008 0.000 1.042 180 Y CB 1.127 39.520 38.460 -0.112 0.000 1.302 180 Y HN 0.599 nan 8.280 nan 0.000 0.439 181 D N 4.240 124.733 120.400 0.155 0.000 2.872 181 D HA -0.132 4.511 4.640 0.005 0.000 0.248 181 D C -1.818 174.439 176.300 -0.071 0.000 1.104 181 D CA 0.831 54.875 54.000 0.075 0.000 0.784 181 D CB 0.060 40.921 40.800 0.101 0.000 1.036 181 D HN 0.492 nan 8.370 nan 0.000 0.426 182 P HA -0.167 nan 4.420 nan 0.000 0.216 182 P C 0.554 177.618 177.300 -0.394 0.000 1.154 182 P CA 1.406 64.274 63.100 -0.387 0.000 0.865 182 P CB -0.068 31.280 31.700 -0.587 0.000 0.789 183 W N 0.040 121.315 121.300 -0.042 0.000 2.381 183 W HA 0.320 4.983 4.660 0.005 0.000 0.329 183 W C 1.026 177.555 176.519 0.017 0.000 1.157 183 W CA -0.695 56.646 57.345 -0.006 0.000 1.240 183 W CB -0.303 29.157 29.460 -0.000 0.000 1.199 183 W HN -0.191 nan 8.180 nan 0.000 0.579 184 N N 2.332 121.186 118.700 0.257 0.000 3.254 184 N HA 0.026 4.769 4.740 0.005 0.000 0.308 184 N C 0.796 176.417 175.510 0.185 0.000 1.281 184 N CA 0.240 53.395 53.050 0.174 0.000 1.212 184 N CB -0.040 38.560 38.487 0.189 0.000 1.478 184 N HN 0.373 nan 8.380 nan 0.000 0.548 185 K N -0.132 120.387 120.400 0.197 0.000 2.097 185 K HA -0.055 4.268 4.320 0.005 0.000 0.205 185 K C 1.174 177.903 176.600 0.215 0.000 1.050 185 K CA 0.732 57.130 56.287 0.185 0.000 0.938 185 K CB 0.104 32.685 32.500 0.136 0.000 0.718 185 K HN 0.204 nan 8.250 nan 0.000 0.442 186 L N 1.546 122.849 121.223 0.133 0.000 2.456 186 L HA -0.043 4.300 4.340 0.005 0.000 0.224 186 L C 0.210 177.225 176.870 0.242 0.000 1.148 186 L CA 1.383 56.276 54.840 0.089 0.000 0.825 186 L CB -0.468 41.476 42.059 -0.192 0.000 0.937 186 L HN 0.138 nan 8.230 nan 0.000 0.450 187 K N -0.567 119.955 120.400 0.204 0.000 3.035 187 K HA -0.286 4.037 4.320 0.005 0.000 0.262 187 K C 0.605 177.324 176.600 0.198 0.000 1.024 187 K CA 0.720 57.086 56.287 0.131 0.000 0.748 187 K CB -1.747 30.734 32.500 -0.031 0.000 1.247 187 K HN 0.577 nan 8.250 nan 0.000 0.482 188 H N -0.859 118.244 119.070 0.056 0.000 2.543 188 H HA 0.031 4.590 4.556 0.005 0.000 0.269 188 H C 0.255 175.548 175.328 -0.059 0.000 1.005 188 H CA 0.372 56.451 56.048 0.052 0.000 1.146 188 H CB 0.561 30.412 29.762 0.150 0.000 1.353 188 H HN 0.173 nan 8.280 nan 0.000 0.595 189 T N -0.552 113.976 114.554 -0.043 0.000 2.821 189 T HA 0.086 4.439 4.350 0.005 0.000 0.306 189 T C -1.381 173.177 174.700 -0.236 0.000 1.313 189 T CA -0.896 61.070 62.100 -0.223 0.000 1.012 189 T CB 2.801 71.366 68.868 -0.506 0.000 1.298 189 T HN 0.035 nan 8.240 nan 0.000 0.502 190 D N 0.882 121.149 120.400 -0.221 0.000 2.421 190 D HA 0.309 4.952 4.640 0.005 0.000 0.254 190 D C -0.898 175.372 176.300 -0.050 0.000 1.238 190 D CA -0.430 53.517 54.000 -0.088 0.000 0.919 190 D CB 0.331 41.130 40.800 -0.001 0.000 1.152 190 D HN 0.388 nan 8.370 nan 0.000 0.552 191 Y N 1.101 121.420 120.300 0.032 0.000 2.683 191 Y HA 0.039 4.592 4.550 0.005 0.000 0.340 191 Y C 0.563 176.751 175.900 0.480 0.000 1.245 191 Y CA -0.182 57.977 58.100 0.099 0.000 1.485 191 Y CB 0.618 39.009 38.460 -0.115 0.000 1.328 191 Y HN 0.402 nan 8.280 nan 0.000 0.603 192 W N 6.398 128.142 121.300 0.739 0.000 2.331 192 W HA 0.409 5.072 4.660 0.005 0.000 0.306 192 W C -1.257 175.596 176.519 0.556 0.000 1.162 192 W CA -0.836 56.812 57.345 0.504 0.000 1.232 192 W CB 0.260 29.963 29.460 0.405 0.000 1.235 192 W HN 0.453 nan 8.180 nan 0.000 0.479 193 Y N 2.048 122.297 120.300 -0.086 0.000 2.665 193 Y HA 0.568 5.121 4.550 0.005 0.000 0.336 193 Y C 0.289 175.875 175.900 -0.523 0.000 1.085 193 Y CA -1.263 56.762 58.100 -0.126 0.000 1.096 193 Y CB 1.529 40.008 38.460 0.032 0.000 1.301 193 Y HN 0.479 nan 8.280 nan 0.000 0.493 194 E N -0.779 119.410 120.200 -0.020 0.000 2.474 194 E HA 0.141 4.494 4.350 0.005 0.000 0.215 194 E C 0.258 176.917 176.600 0.098 0.000 0.867 194 E CA 0.423 56.764 56.400 -0.098 0.000 1.135 194 E CB 0.853 30.554 29.700 0.002 0.000 1.147 194 E HN 0.902 nan 8.360 nan 0.000 0.534 195 Q N -0.938 119.008 119.800 0.244 0.000 2.039 195 Q HA 0.052 4.395 4.340 0.005 0.000 0.153 195 Q C -1.000 175.022 176.000 0.037 0.000 0.617 195 Q CA -0.045 55.854 55.803 0.160 0.000 0.885 195 Q CB 1.044 29.823 28.738 0.067 0.000 1.090 195 Q HN -0.122 nan 8.270 nan 0.000 0.300 196 D N 0.215 120.621 120.400 0.012 0.000 2.505 196 D HA 0.173 4.816 4.640 0.005 0.000 0.250 196 D C 0.293 176.591 176.300 -0.003 0.000 1.164 196 D CA 0.045 53.999 54.000 -0.076 0.000 0.870 196 D CB 1.631 42.410 40.800 -0.035 0.000 1.160 196 D HN 0.252 nan 8.370 nan 0.000 0.549 197 S N 2.027 117.696 115.700 -0.052 0.000 2.500 197 S HA -0.107 4.366 4.470 0.005 0.000 0.239 197 S C 1.646 176.340 174.600 0.157 0.000 0.989 197 S CA 0.784 59.113 58.200 0.216 0.000 0.951 197 S CB 0.096 63.446 63.200 0.249 0.000 0.759 197 S HN 0.395 nan 8.310 nan 0.000 0.523 198 A N 1.659 124.502 122.820 0.038 0.000 2.030 198 A HA 0.254 4.577 4.320 0.005 0.000 0.215 198 A C 2.141 179.748 177.584 0.039 0.000 1.164 198 A CA 0.446 52.499 52.037 0.027 0.000 0.697 198 A CB -0.109 18.904 19.000 0.022 0.000 0.827 198 A HN 0.514 nan 8.150 nan 0.000 0.457 199 K N -0.447 119.972 120.400 0.032 0.000 2.323 199 K HA 0.065 4.388 4.320 0.005 0.000 0.197 199 K C 1.406 178.012 176.600 0.010 0.000 1.043 199 K CA 0.874 57.173 56.287 0.020 0.000 0.997 199 K CB 0.197 32.704 32.500 0.012 0.000 0.807 199 K HN 0.519 nan 8.250 nan 0.000 0.497 200 E N -0.240 119.967 120.200 0.012 0.000 2.140 200 E HA -0.030 4.323 4.350 0.005 0.000 0.191 200 E C -0.271 176.240 176.600 -0.148 0.000 0.973 200 E CA 0.344 56.701 56.400 -0.070 0.000 0.829 200 E CB 0.190 29.847 29.700 -0.072 0.000 0.781 200 E HN 0.144 nan 8.360 nan 0.000 0.466 201 W N 2.174 123.437 121.300 -0.061 0.000 2.316 201 W HA 0.244 4.907 4.660 0.005 0.000 0.311 201 W C -1.876 174.558 176.519 -0.142 0.000 1.217 201 W CA -2.071 55.197 57.345 -0.129 0.000 1.199 201 W CB 0.370 29.618 29.460 -0.352 0.000 1.202 201 W HN -0.042 nan 8.180 nan 0.000 0.528 202 P HA -0.060 nan 4.420 nan 0.000 0.273 202 P C -1.126 176.161 177.300 -0.022 0.000 1.258 202 P CA -0.176 62.953 63.100 0.049 0.000 0.802 202 P CB 0.449 32.181 31.700 0.055 0.000 1.040 203 Q N 0.023 119.779 119.800 -0.074 0.000 2.309 203 Q HA 0.377 4.720 4.340 0.005 0.000 0.270 203 Q C -0.757 175.134 176.000 -0.183 0.000 1.023 203 Q CA -0.567 55.126 55.803 -0.184 0.000 0.758 203 Q CB 0.844 29.488 28.738 -0.158 0.000 1.247 203 Q HN 0.523 nan 8.270 nan 0.000 0.455 204 S N 2.482 118.031 115.700 -0.251 0.000 2.572 204 S HA 0.076 4.549 4.470 0.005 0.000 0.279 204 S C 0.970 175.448 174.600 -0.202 0.000 1.341 204 S CA -0.381 57.692 58.200 -0.211 0.000 1.043 204 S CB 1.472 64.520 63.200 -0.253 0.000 0.887 204 S HN 0.863 nan 8.310 nan 0.000 0.516 205 K N 2.095 122.423 120.400 -0.121 0.000 2.074 205 K HA -0.227 4.096 4.320 0.005 0.000 0.209 205 K C 1.369 177.939 176.600 -0.049 0.000 1.048 205 K CA 1.860 58.120 56.287 -0.046 0.000 0.926 205 K CB -0.390 32.107 32.500 -0.005 0.000 0.713 205 K HN 0.691 nan 8.250 nan 0.000 0.444 206 N N 0.642 119.211 118.700 -0.218 0.000 2.503 206 N HA -0.177 4.566 4.740 0.005 0.000 0.189 206 N C 1.600 176.928 175.510 -0.303 0.000 1.048 206 N CA 1.015 53.817 53.050 -0.414 0.000 0.905 206 N CB -0.584 37.344 38.487 -0.931 0.000 0.951 206 N HN 0.325 nan 8.380 nan 0.000 0.446 207 C N 0.648 119.768 119.300 -0.301 0.000 2.446 207 C HA -0.055 4.408 4.460 0.005 0.000 0.277 207 C C 2.591 177.692 174.990 0.184 0.000 1.275 207 C CA 0.109 58.948 59.018 -0.298 0.000 1.727 207 C CB -0.863 26.382 27.740 -0.824 0.000 2.010 207 C HN 0.526 nan 8.230 nan 0.000 0.486 208 E N -0.473 119.813 120.200 0.144 0.000 2.233 208 E HA -0.242 4.111 4.350 0.005 0.000 0.199 208 E C 0.617 177.261 176.600 0.073 0.000 1.004 208 E CA 1.405 57.879 56.400 0.124 0.000 0.819 208 E CB -0.096 29.636 29.700 0.054 0.000 0.738 208 E HN 0.803 nan 8.360 nan 0.000 0.478 209 Y N 0.170 120.535 120.300 0.108 0.000 2.537 209 Y HA 0.334 4.887 4.550 0.005 0.000 0.303 209 Y C 0.037 176.063 175.900 0.210 0.000 1.176 209 Y CA 0.211 58.412 58.100 0.168 0.000 1.273 209 Y CB 0.419 39.038 38.460 0.266 0.000 1.110 209 Y HN -0.040 nan 8.280 nan 0.000 0.518 210 E N -0.594 119.805 120.200 0.332 0.000 2.390 210 E HA 0.181 4.534 4.350 0.005 0.000 0.280 210 E C -1.565 175.191 176.600 0.259 0.000 0.992 210 E CA -0.769 55.823 56.400 0.320 0.000 0.790 210 E CB 1.407 31.349 29.700 0.403 0.000 1.248 210 E HN -0.032 nan 8.360 nan 0.000 0.447 211 D N 2.785 123.235 120.400 0.083 0.000 2.302 211 D HA 0.231 4.874 4.640 0.005 0.000 0.248 211 D C -2.104 173.966 176.300 -0.382 0.000 1.094 211 D CA -1.204 52.739 54.000 -0.096 0.000 0.897 211 D CB 1.304 42.055 40.800 -0.081 0.000 1.200 211 D HN 0.189 nan 8.370 nan 0.000 0.429 212 P HA -0.004 nan 4.420 nan 0.000 0.278 212 P C -1.749 175.201 177.300 -0.582 0.000 1.268 212 P CA -0.345 62.109 63.100 -1.076 0.000 0.813 212 P CB 0.030 31.253 31.700 -0.795 0.000 1.180 213 P HA 0.001 nan 4.420 nan 0.000 0.257 213 P C -0.746 176.476 177.300 -0.130 0.000 1.241 213 P CA 0.521 63.505 63.100 -0.194 0.000 0.816 213 P CB -0.020 31.620 31.700 -0.100 0.000 1.150 214 N N 1.688 120.297 118.700 -0.151 0.000 2.482 214 N HA -0.125 4.618 4.740 0.005 0.000 0.288 214 N C 0.734 176.206 175.510 -0.064 0.000 1.319 214 N CA 0.923 53.913 53.050 -0.100 0.000 0.671 214 N CB -0.811 37.625 38.487 -0.084 0.000 0.911 214 N HN 0.342 nan 8.380 nan 0.000 0.531 215 E N 0.940 121.105 120.200 -0.059 0.000 2.664 215 E HA -0.311 4.042 4.350 0.005 0.000 0.227 215 E C 1.658 178.248 176.600 -0.016 0.000 0.865 215 E CA 2.265 58.644 56.400 -0.035 0.000 1.109 215 E CB -0.729 28.951 29.700 -0.032 0.000 1.171 215 E HN 0.702 nan 8.360 nan 0.000 0.511 216 G N 1.393 110.185 108.800 -0.014 0.000 2.740 216 G HA2 -0.151 3.812 3.960 0.005 0.000 0.208 216 G HA3 -0.151 3.812 3.960 0.005 0.000 0.208 216 G C -0.139 174.763 174.900 0.004 0.000 1.148 216 G CA 0.284 45.383 45.100 -0.002 0.000 0.795 216 G HN 0.154 nan 8.290 nan 0.000 0.526 217 D N 1.117 121.515 120.400 -0.003 0.000 2.424 217 D HA 0.275 4.918 4.640 0.005 0.000 0.244 217 D C -1.461 174.857 176.300 0.029 0.000 1.134 217 D CA -0.959 53.039 54.000 -0.002 0.000 0.881 217 D CB 1.143 41.929 40.800 -0.022 0.000 1.191 217 D HN 0.069 nan 8.370 nan 0.000 0.445 218 P HA 0.046 nan 4.420 nan 0.000 0.278 218 P C -0.295 177.083 177.300 0.130 0.000 1.270 218 P CA -0.417 62.733 63.100 0.083 0.000 0.800 218 P CB 0.336 32.071 31.700 0.058 0.000 1.142 219 F N 0.846 120.824 119.950 0.045 0.000 2.424 219 F HA 0.165 4.695 4.527 0.005 0.000 0.356 219 F C 0.341 176.142 175.800 0.001 0.000 1.110 219 F CA -1.157 56.875 58.000 0.053 0.000 1.161 219 F CB -0.084 38.981 39.000 0.109 0.000 1.115 219 F HN 0.094 nan 8.300 nan 0.000 0.507 220 D N 6.312 126.300 120.400 -0.686 0.000 2.441 220 D HA -0.062 4.581 4.640 0.005 0.000 0.243 220 D C 0.603 176.203 176.300 -1.167 0.000 1.257 220 D CA 0.116 53.664 54.000 -0.754 0.000 1.027 220 D CB -0.069 40.488 40.800 -0.405 0.000 1.084 220 D HN 0.623 nan 8.370 nan 0.000 0.514 221 Y N 1.581 121.359 120.300 -0.870 0.000 2.546 221 Y HA 0.211 4.763 4.550 0.005 0.000 0.287 221 Y C 1.555 177.310 175.900 -0.241 0.000 1.158 221 Y CA 0.227 57.960 58.100 -0.612 0.000 1.307 221 Y CB -0.020 38.314 38.460 -0.210 0.000 1.036 221 Y HN 0.073 nan 8.280 nan 0.000 0.532 222 K N 0.688 120.976 120.400 -0.185 0.000 2.348 222 K HA 0.392 4.715 4.320 0.005 0.000 0.194 222 K C 0.862 177.427 176.600 -0.059 0.000 1.052 222 K CA 0.351 56.618 56.287 -0.034 0.000 1.004 222 K CB 0.246 32.714 32.500 -0.055 0.000 0.873 222 K HN 0.249 nan 8.250 nan 0.000 0.523 223 A N 1.979 124.720 122.820 -0.131 0.000 2.498 223 A HA 0.034 4.357 4.320 0.005 0.000 0.239 223 A C -0.063 177.503 177.584 -0.031 0.000 1.068 223 A CA 0.412 52.396 52.037 -0.088 0.000 0.766 223 A CB 0.279 19.207 19.000 -0.119 0.000 1.003 223 A HN 0.198 nan 8.150 nan 0.000 0.497 224 Q N -0.148 119.640 119.800 -0.019 0.000 2.814 224 Q HA 0.641 4.984 4.340 0.005 0.000 0.283 224 Q C -0.334 175.636 176.000 -0.050 0.000 1.071 224 Q CA -0.896 54.912 55.803 0.007 0.000 0.849 224 Q CB 1.924 30.684 28.738 0.036 0.000 1.437 224 Q HN 0.901 nan 8.270 nan 0.000 0.492 225 A N 1.556 124.336 122.820 -0.066 0.000 2.376 225 A HA 0.275 4.598 4.320 0.005 0.000 0.298 225 A C -0.827 176.619 177.584 -0.229 0.000 1.271 225 A CA -0.083 51.827 52.037 -0.213 0.000 0.926 225 A CB -0.076 18.679 19.000 -0.409 0.000 1.141 225 A HN 0.465 nan 8.150 nan 0.000 0.539 226 D N 1.111 121.331 120.400 -0.299 0.000 2.374 226 D HA 0.631 5.274 4.640 0.005 0.000 0.239 226 D C -0.449 175.531 176.300 -0.534 0.000 0.991 226 D CA 0.473 54.319 54.000 -0.257 0.000 0.960 226 D CB 1.648 42.382 40.800 -0.111 0.000 1.284 226 D HN 0.595 nan 8.370 nan 0.000 0.512 227 T N 0.493 114.801 114.554 -0.411 0.000 0.559 227 T HA -0.175 4.178 4.350 0.005 0.000 0.772 227 T C -0.945 173.229 174.700 -0.876 0.000 0.992 227 T CA 0.290 62.116 62.100 -0.458 0.000 4.066 227 T CB -1.105 67.569 68.868 -0.324 0.000 2.296 227 T HN 0.251 nan 8.240 nan 0.000 0.396 228 F N 2.086 121.817 119.950 -0.366 0.000 2.569 228 F HA 0.551 5.081 4.527 0.005 0.000 0.312 228 F C -0.298 175.206 175.800 -0.494 0.000 1.109 228 F CA -1.240 56.548 58.000 -0.353 0.000 0.919 228 F CB 1.434 40.191 39.000 -0.405 0.000 1.211 228 F HN 0.483 nan 8.300 nan 0.000 0.446 229 Y N 3.443 123.666 120.300 -0.128 0.000 2.700 229 Y HA 0.561 5.114 4.550 0.005 0.000 0.333 229 Y C 0.098 175.846 175.900 -0.254 0.000 1.036 229 Y CA -0.911 57.072 58.100 -0.194 0.000 1.287 229 Y CB 0.194 38.535 38.460 -0.198 0.000 1.132 229 Y HN 0.462 nan 8.280 nan 0.000 0.510 230 M N 1.733 121.147 119.600 -0.309 0.000 2.679 230 M HA 0.460 4.943 4.480 0.005 0.000 0.287 230 M C -0.459 175.550 176.300 -0.484 0.000 1.202 230 M CA -0.810 54.255 55.300 -0.392 0.000 0.911 230 M CB 1.659 33.938 32.600 -0.535 0.000 1.556 230 M HN 0.532 nan 8.290 nan 0.000 0.511 231 N N -0.470 118.028 118.700 -0.336 0.000 2.600 231 N HA 0.383 5.126 4.740 0.005 0.000 0.272 231 N C -2.319 173.143 175.510 -0.080 0.000 1.095 231 N CA -0.459 52.466 53.050 -0.209 0.000 0.993 231 N CB 1.513 39.946 38.487 -0.092 0.000 1.603 231 N HN 0.383 nan 8.380 nan 0.000 0.526 232 V N 2.477 122.389 119.914 -0.003 0.000 2.370 232 V HA 0.420 4.543 4.120 0.005 0.000 0.279 232 V C 0.463 176.594 176.094 0.061 0.000 1.029 232 V CA -0.628 61.708 62.300 0.060 0.000 0.870 232 V CB 1.168 33.070 31.823 0.132 0.000 0.984 232 V HN 0.654 nan 8.190 nan 0.000 0.451 233 E N 1.935 122.163 120.200 0.047 0.000 2.318 233 E HA 0.514 4.867 4.350 0.005 0.000 0.265 233 E C -0.528 176.102 176.600 0.050 0.000 1.069 233 E CA -0.122 56.304 56.400 0.043 0.000 0.893 233 E CB 1.690 31.411 29.700 0.034 0.000 1.076 233 E HN 0.658 nan 8.360 nan 0.000 0.414 234 S N 1.582 117.310 115.700 0.047 0.000 2.677 234 S HA 0.160 4.633 4.470 0.005 0.000 0.283 234 S C 0.675 175.300 174.600 0.042 0.000 1.159 234 S CA -0.753 57.477 58.200 0.048 0.000 1.001 234 S CB 1.391 64.623 63.200 0.052 0.000 1.032 234 S HN 0.314 nan 8.310 nan 0.000 0.487 235 V N 4.485 124.425 119.914 0.042 0.000 2.380 235 V HA 0.026 4.149 4.120 0.005 0.000 0.251 235 V C 2.186 178.301 176.094 0.035 0.000 1.063 235 V CA 2.494 64.816 62.300 0.036 0.000 1.055 235 V CB -1.073 30.773 31.823 0.038 0.000 0.657 235 V HN 1.374 nan 8.190 nan 0.000 0.455 236 G N -1.058 107.766 108.800 0.040 0.000 2.255 236 G HA2 -0.261 3.702 3.960 0.005 0.000 0.196 236 G HA3 -0.261 3.702 3.960 0.005 0.000 0.196 236 G C 1.020 175.945 174.900 0.042 0.000 0.998 236 G CA 0.809 45.932 45.100 0.038 0.000 0.656 236 G HN 0.691 nan 8.290 nan 0.000 0.490 237 S N -0.428 115.300 115.700 0.047 0.000 2.465 237 S HA 0.285 4.758 4.470 0.005 0.000 0.241 237 S C 0.916 175.548 174.600 0.054 0.000 1.000 237 S CA 1.107 59.340 58.200 0.054 0.000 0.964 237 S CB 0.291 63.529 63.200 0.062 0.000 0.763 237 S HN 0.640 nan 8.310 nan 0.000 0.512 238 I N 1.580 122.180 120.570 0.050 0.000 2.619 238 I HA 0.399 4.572 4.170 0.005 0.000 0.292 238 I C -2.954 173.188 176.117 0.042 0.000 1.100 238 I CA -2.858 58.469 61.300 0.046 0.000 1.043 238 I CB 2.686 40.715 38.000 0.049 0.000 1.239 238 I HN -0.120 nan 8.210 nan 0.000 0.420 239 P HA 0.070 nan 4.420 nan 0.000 0.271 239 P C 0.989 178.313 177.300 0.040 0.000 1.216 239 P CA -0.327 62.793 63.100 0.034 0.000 0.776 239 P CB 0.716 32.432 31.700 0.026 0.000 0.881 240 V N 2.738 122.680 119.914 0.046 0.000 2.278 240 V HA -0.347 3.776 4.120 0.005 0.000 0.251 240 V C 2.064 178.193 176.094 0.059 0.000 1.062 240 V CA 2.483 64.820 62.300 0.061 0.000 1.038 240 V CB -1.484 30.383 31.823 0.072 0.000 0.646 240 V HN 0.657 nan 8.190 nan 0.000 0.447 241 D N -0.234 120.191 120.400 0.040 0.000 2.149 241 D HA -0.297 4.346 4.640 0.005 0.000 0.194 241 D C 1.974 178.282 176.300 0.013 0.000 1.001 241 D CA 1.751 55.762 54.000 0.018 0.000 0.849 241 D CB -0.411 40.391 40.800 0.004 0.000 0.939 241 D HN 0.439 nan 8.370 nan 0.000 0.449 242 Q N 0.624 120.437 119.800 0.021 0.000 2.050 242 Q HA -0.055 4.288 4.340 0.005 0.000 0.202 242 Q C 2.846 178.863 176.000 0.029 0.000 0.980 242 Q CA 0.582 56.396 55.803 0.019 0.000 0.840 242 Q CB -0.765 27.986 28.738 0.022 0.000 0.898 242 Q HN 0.328 nan 8.270 nan 0.000 0.424 243 V N 0.520 120.461 119.914 0.045 0.000 2.317 243 V HA -0.258 3.865 4.120 0.005 0.000 0.251 243 V C 2.492 178.622 176.094 0.059 0.000 1.065 243 V CA 1.712 64.047 62.300 0.057 0.000 1.049 243 V CB -0.783 31.084 31.823 0.073 0.000 0.651 243 V HN 0.109 nan 8.190 nan 0.000 0.450 244 V N -0.602 119.349 119.914 0.062 0.000 2.307 244 V HA -0.197 3.926 4.120 0.005 0.000 0.245 244 V C 2.303 178.399 176.094 0.004 0.000 1.045 244 V CA 1.856 64.185 62.300 0.048 0.000 1.024 244 V CB -0.345 31.481 31.823 0.004 0.000 0.651 244 V HN 0.399 nan 8.190 nan 0.000 0.449 245 V N 0.205 120.114 119.914 -0.008 0.000 2.221 245 V HA -0.215 3.908 4.120 0.005 0.000 0.242 245 V C 2.539 178.632 176.094 -0.003 0.000 1.041 245 V CA 2.043 64.332 62.300 -0.017 0.000 0.995 245 V CB -0.879 30.933 31.823 -0.018 0.000 0.635 245 V HN 0.425 nan 8.190 nan 0.000 0.448 246 R N 0.512 121.015 120.500 0.006 0.000 2.154 246 R HA -0.178 4.165 4.340 0.005 0.000 0.248 246 R C 2.335 178.644 176.300 0.015 0.000 1.155 246 R CA 1.532 57.637 56.100 0.010 0.000 0.979 246 R CB -1.014 29.295 30.300 0.015 0.000 0.869 246 R HN 0.635 nan 8.270 nan 0.000 0.452 247 G N 1.825 110.639 108.800 0.023 0.000 2.524 247 G HA2 -0.238 3.725 3.960 0.005 0.000 0.215 247 G HA3 -0.238 3.725 3.960 0.005 0.000 0.215 247 G C 1.474 176.384 174.900 0.017 0.000 1.239 247 G CA 0.774 45.892 45.100 0.029 0.000 0.798 247 G HN 0.171 nan 8.290 nan 0.000 0.557 248 I N 0.829 121.405 120.570 0.010 0.000 2.185 248 I HA -0.230 3.943 4.170 0.005 0.000 0.246 248 I C 2.472 178.588 176.117 -0.003 0.000 1.088 248 I CA 1.496 62.795 61.300 -0.001 0.000 1.347 248 I CB -0.255 37.735 38.000 -0.016 0.000 1.041 248 I HN 0.163 nan 8.210 nan 0.000 0.415 249 D N 0.753 121.151 120.400 -0.003 0.000 2.081 249 D HA -0.158 4.485 4.640 0.005 0.000 0.194 249 D C 2.098 178.398 176.300 0.000 0.000 0.986 249 D CA 2.249 56.246 54.000 -0.003 0.000 0.837 249 D CB -0.194 40.604 40.800 -0.004 0.000 0.985 249 D HN 0.221 nan 8.370 nan 0.000 0.448 250 T N 1.831 116.387 114.554 0.004 0.000 2.592 250 T HA -0.255 4.098 4.350 0.005 0.000 0.267 250 T C 1.967 176.670 174.700 0.005 0.000 1.060 250 T CA 1.849 63.953 62.100 0.007 0.000 1.167 250 T CB -0.755 68.120 68.868 0.012 0.000 0.863 250 T HN 0.133 nan 8.240 nan 0.000 0.431 251 L N 1.184 122.410 121.223 0.005 0.000 2.021 251 L HA -0.186 4.157 4.340 0.005 0.000 0.215 251 L C 2.557 179.427 176.870 -0.000 0.000 1.074 251 L CA 2.075 56.916 54.840 0.002 0.000 0.760 251 L CB -0.933 41.127 42.059 0.002 0.000 0.889 251 L HN 0.326 nan 8.230 nan 0.000 0.433 252 Q N -0.848 118.951 119.800 -0.001 0.000 2.124 252 Q HA -0.259 4.084 4.340 0.005 0.000 0.202 252 Q C 2.244 178.243 176.000 -0.002 0.000 0.977 252 Q CA 1.932 57.733 55.803 -0.003 0.000 0.850 252 Q CB -0.000 28.735 28.738 -0.005 0.000 0.901 252 Q HN 0.573 nan 8.270 nan 0.000 0.429 253 K N -0.016 120.383 120.400 -0.000 0.000 2.031 253 K HA -0.089 4.234 4.320 0.005 0.000 0.205 253 K C 2.106 178.707 176.600 0.001 0.000 1.049 253 K CA 1.139 57.427 56.287 0.001 0.000 0.939 253 K CB 0.088 32.590 32.500 0.003 0.000 0.717 253 K HN 0.084 nan 8.250 nan 0.000 0.438 254 K N 0.553 120.954 120.400 0.001 0.000 2.034 254 K HA -0.191 4.132 4.320 0.005 0.000 0.214 254 K C 2.063 178.662 176.600 -0.001 0.000 1.051 254 K CA 1.842 58.128 56.287 -0.000 0.000 0.931 254 K CB -0.424 32.075 32.500 -0.001 0.000 0.715 254 K HN -0.028 nan 8.250 nan 0.000 0.446 255 V N 1.442 121.355 119.914 -0.002 0.000 2.255 255 V HA -0.297 3.826 4.120 0.005 0.000 0.247 255 V C 2.473 178.566 176.094 -0.001 0.000 1.051 255 V CA 2.115 64.414 62.300 -0.002 0.000 1.018 255 V CB -0.936 30.886 31.823 -0.002 0.000 0.641 255 V HN 0.401 nan 8.190 nan 0.000 0.445 256 A N 1.008 123.827 122.820 -0.001 0.000 1.940 256 A HA -0.248 4.075 4.320 0.005 0.000 0.219 256 A C 2.516 180.100 177.584 0.000 0.000 1.176 256 A CA 2.493 54.530 52.037 -0.000 0.000 0.631 256 A CB -0.880 18.120 19.000 -0.000 0.000 0.814 256 A HN 0.742 nan 8.150 nan 0.000 0.446 257 S N -0.682 115.018 115.700 0.000 0.000 2.442 257 S HA -0.090 4.383 4.470 0.005 0.000 0.236 257 S C 1.512 176.112 174.600 -0.001 0.000 1.007 257 S CA 1.443 59.643 58.200 0.001 0.000 0.965 257 S CB -0.481 62.719 63.200 0.001 0.000 0.773 257 S HN 0.298 nan 8.310 nan 0.000 0.504 258 I N 0.643 121.213 120.570 -0.001 0.000 2.480 258 I HA 0.148 4.321 4.170 0.005 0.000 0.251 258 I C 2.119 178.236 176.117 -0.001 0.000 1.124 258 I CA 0.279 61.578 61.300 -0.002 0.000 1.444 258 I CB -0.664 37.334 38.000 -0.002 0.000 1.098 258 I HN 0.258 nan 8.210 nan 0.000 0.428 259 L N 0.296 121.518 121.223 -0.000 0.000 2.027 259 L HA -0.130 4.213 4.340 0.005 0.000 0.206 259 L C 2.262 179.132 176.870 0.000 0.000 1.074 259 L CA 1.729 56.569 54.840 -0.000 0.000 0.745 259 L CB -1.054 41.005 42.059 -0.000 0.000 0.898 259 L HN 0.246 nan 8.230 nan 0.000 0.433 260 L N -0.274 120.950 121.223 0.001 0.000 2.187 260 L HA -0.074 4.269 4.340 0.005 0.000 0.213 260 L C 2.348 179.219 176.870 0.001 0.000 1.100 260 L CA 1.918 56.759 54.840 0.002 0.000 0.765 260 L CB -1.072 40.989 42.059 0.002 0.000 0.904 260 L HN 0.249 nan 8.230 nan 0.000 0.437 261 A N 0.063 122.883 122.820 0.000 0.000 1.835 261 A HA -0.169 4.154 4.320 0.005 0.000 0.215 261 A C 2.197 179.781 177.584 0.000 0.000 1.199 261 A CA 2.017 54.054 52.037 -0.000 0.000 0.615 261 A CB -1.052 17.948 19.000 -0.001 0.000 0.838 261 A HN 0.477 nan 8.150 nan 0.000 0.444 262 L N -0.496 120.727 121.223 0.000 0.000 2.010 262 L HA -0.294 4.049 4.340 0.005 0.000 0.219 262 L C 2.798 179.668 176.870 0.001 0.000 1.077 262 L CA 2.085 56.925 54.840 0.000 0.000 0.773 262 L CB -1.559 40.500 42.059 0.000 0.000 0.892 262 L HN 0.412 nan 8.230 nan 0.000 0.436 263 T N -0.224 114.331 114.554 0.001 0.000 2.570 263 T HA -0.313 4.040 4.350 0.005 0.000 0.266 263 T C 1.637 176.338 174.700 0.002 0.000 1.071 263 T CA 2.047 64.147 62.100 0.001 0.000 1.172 263 T CB -0.513 68.356 68.868 0.002 0.000 0.864 263 T HN 0.510 nan 8.240 nan 0.000 0.421 264 Q N 0.234 120.035 119.800 0.002 0.000 2.561 264 Q HA 0.149 4.492 4.340 0.005 0.000 0.217 264 Q C 1.838 177.839 176.000 0.002 0.000 0.980 264 Q CA 0.639 56.444 55.803 0.002 0.000 0.927 264 Q CB -0.370 28.369 28.738 0.003 0.000 0.980 264 Q HN 0.508 nan 8.270 nan 0.000 0.525 265 M N -0.168 119.433 119.600 0.001 0.000 2.421 265 M HA 0.044 4.527 4.480 0.005 0.000 0.258 265 M C 0.155 176.456 176.300 0.001 0.000 1.122 265 M CA 0.383 55.683 55.300 0.001 0.000 1.078 265 M CB 0.869 33.469 32.600 0.000 0.000 1.380 265 M HN -0.027 nan 8.290 nan 0.000 0.499 266 D N 0.465 120.865 120.400 0.001 0.000 2.340 266 D HA -0.025 4.618 4.640 0.005 0.000 0.220 266 D C 1.497 177.798 176.300 0.001 0.000 1.039 266 D CA 0.385 54.386 54.000 0.001 0.000 0.866 266 D CB 0.276 41.077 40.800 0.001 0.000 0.913 266 D HN 0.403 nan 8.370 nan 0.000 0.523 267 Q N 0.281 120.082 119.800 0.002 0.000 2.137 267 Q HA 0.021 4.364 4.340 0.005 0.000 0.198 267 Q C 0.514 176.515 176.000 0.002 0.000 0.960 267 Q CA 0.926 56.730 55.803 0.002 0.000 0.847 267 Q CB 0.546 29.285 28.738 0.002 0.000 0.915 267 Q HN 0.375 nan 8.270 nan 0.000 0.448 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.643 4.640 0.005 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683