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 2f6a_1_D DATA FIRST_RESID 31 DATA SEQUENCE RDISSTNVTD LTVSPSKIED GGKTTVKMTF DDKNGKIQNG DMIKVAWPTS DATA SEQUENCE GTVKIEGYSK TVPLTVKGEQ VGQAVITPDG ATITFNDKVE KLSDVSGFAE DATA SEQUENCE FEVQGRNLTQ TNTSDDKVAT ITSGNKSTNV TVHKSEAGTS SVFYYKTGDM DATA SEQUENCE LPEDTTHVRW FLNINNEKSY VSKDITIKDQ IQGGQQLDLS TLNINVTGTH DATA SEQUENCE SNYYSGQSAI TDFEKAFPGS KITVDNTKNT IDVTIPQGYG SYNSFSINYK DATA SEQUENCE TKITNEQQKE FVNNSQAWYQ EHGKEEVNGK SFNHTVHNIN ANAGIEGTV 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 31 R HA 0.000 nan 4.340 nan 0.000 0.208 31 R C 0.000 176.300 176.300 -0.000 0.000 0.893 31 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 31 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 32 D N 4.697 125.093 120.400 -0.006 0.000 2.280 32 D HA 0.310 4.946 4.640 -0.008 0.000 0.243 32 D C 0.359 176.657 176.300 -0.003 0.000 1.129 32 D CA -0.507 53.489 54.000 -0.007 0.000 0.848 32 D CB 0.991 41.782 40.800 -0.015 0.000 1.107 32 D HN 0.482 nan 8.370 nan 0.000 0.471 33 I N 1.133 121.704 120.570 0.001 0.000 3.241 33 I HA 0.228 4.393 4.170 -0.008 0.000 0.333 33 I C 1.211 177.334 176.117 0.010 0.000 1.534 33 I CA -0.479 60.822 61.300 0.002 0.000 0.979 33 I CB 0.201 38.197 38.000 -0.008 0.000 1.497 33 I HN 0.211 nan 8.210 nan 0.000 0.530 34 S N 0.551 116.257 115.700 0.011 0.000 2.406 34 S HA -0.166 4.299 4.470 -0.008 0.000 0.228 34 S C 2.002 176.623 174.600 0.035 0.000 1.020 34 S CA 1.207 59.421 58.200 0.023 0.000 0.965 34 S CB -0.771 62.438 63.200 0.014 0.000 0.798 34 S HN 0.666 nan 8.310 nan 0.000 0.488 35 S N 2.379 118.094 115.700 0.024 0.000 2.383 35 S HA -0.126 4.339 4.470 -0.008 0.000 0.227 35 S C 2.065 176.684 174.600 0.033 0.000 1.026 35 S CA 1.438 59.654 58.200 0.027 0.000 0.981 35 S CB -1.497 61.713 63.200 0.016 0.000 0.818 35 S HN 0.815 nan 8.310 nan 0.000 0.472 36 T N -1.205 113.366 114.554 0.029 0.000 3.044 36 T HA 0.228 4.573 4.350 -0.008 0.000 0.255 36 T C 1.547 176.275 174.700 0.047 0.000 1.073 36 T CA 0.389 62.507 62.100 0.031 0.000 1.125 36 T CB -0.256 68.624 68.868 0.018 0.000 0.908 36 T HN 0.343 nan 8.240 nan 0.000 0.480 37 N N 0.735 119.472 118.700 0.061 0.000 2.348 37 N HA 0.169 4.904 4.740 -0.008 0.000 0.183 37 N C -0.102 175.510 175.510 0.170 0.000 1.094 37 N CA 0.107 53.218 53.050 0.103 0.000 0.885 37 N CB 0.802 39.336 38.487 0.078 0.000 1.065 37 N HN 0.228 nan 8.380 nan 0.000 0.472 38 V N 1.898 121.900 119.914 0.146 0.000 2.450 38 V HA -0.040 4.076 4.120 -0.008 0.000 0.281 38 V C 1.649 177.826 176.094 0.139 0.000 1.019 38 V CA 0.808 63.214 62.300 0.177 0.000 1.062 38 V CB 1.054 32.960 31.823 0.138 0.000 0.979 38 V HN 0.201 nan 8.190 nan 0.000 0.477 39 T N 2.924 117.568 114.554 0.151 0.000 3.044 39 T HA 0.062 4.407 4.350 -0.008 0.000 0.255 39 T C 0.282 175.029 174.700 0.078 0.000 1.073 39 T CA 0.825 62.983 62.100 0.097 0.000 1.125 39 T CB -0.015 68.900 68.868 0.078 0.000 0.908 39 T HN 0.817 nan 8.240 nan 0.000 0.480 40 D N -0.743 119.714 120.400 0.094 0.000 2.663 40 D HA 0.500 5.135 4.640 -0.008 0.000 0.233 40 D C -2.171 174.182 176.300 0.089 0.000 1.240 40 D CA -0.588 53.455 54.000 0.072 0.000 0.774 40 D CB 1.628 42.455 40.800 0.044 0.000 1.443 40 D HN 0.126 nan 8.370 nan 0.000 0.441 41 L N 2.179 123.444 121.223 0.070 0.000 2.439 41 L HA 0.778 5.114 4.340 -0.008 0.000 0.270 41 L C -1.310 175.585 176.870 0.041 0.000 0.972 41 L CA 0.051 54.935 54.840 0.074 0.000 0.836 41 L CB 1.966 44.082 42.059 0.095 0.000 1.255 41 L HN 0.420 nan 8.230 nan 0.000 0.404 42 T N 3.781 118.346 114.554 0.018 0.000 2.896 42 T HA 0.792 5.137 4.350 -0.008 0.000 0.297 42 T C -1.558 173.120 174.700 -0.036 0.000 1.108 42 T CA -0.268 61.827 62.100 -0.009 0.000 1.004 42 T CB 1.497 70.351 68.868 -0.023 0.000 1.159 42 T HN 0.715 nan 8.240 nan 0.000 0.499 43 V N 2.419 122.310 119.914 -0.038 0.000 2.443 43 V HA 0.549 4.664 4.120 -0.008 0.000 0.293 43 V C 1.196 177.258 176.094 -0.054 0.000 1.021 43 V CA -0.025 62.240 62.300 -0.058 0.000 0.848 43 V CB 0.618 32.413 31.823 -0.047 0.000 0.998 43 V HN 1.004 nan 8.190 nan 0.000 0.424 44 S N 3.878 119.538 115.700 -0.067 0.000 2.368 44 S HA 0.042 4.507 4.470 -0.008 0.000 0.225 44 S C -0.836 173.734 174.600 -0.050 0.000 1.030 44 S CA 1.017 59.182 58.200 -0.059 0.000 0.999 44 S CB -1.454 61.707 63.200 -0.066 0.000 0.844 44 S HN 0.764 nan 8.310 nan 0.000 0.459 45 P HA 0.477 nan 4.420 nan 0.000 0.273 45 P C 0.230 177.510 177.300 -0.034 0.000 1.531 45 P CA -0.265 62.810 63.100 -0.041 0.000 1.027 45 P CB 1.418 33.093 31.700 -0.042 0.000 1.387 46 S N 3.206 118.888 115.700 -0.029 0.000 2.368 46 S HA -0.055 4.410 4.470 -0.008 0.000 0.225 46 S C 0.686 175.277 174.600 -0.015 0.000 1.030 46 S CA 1.115 59.303 58.200 -0.020 0.000 0.999 46 S CB -0.151 63.038 63.200 -0.018 0.000 0.844 46 S HN 0.326 nan 8.310 nan 0.000 0.459 47 K N 1.279 121.668 120.400 -0.018 0.000 2.323 47 K HA 0.532 4.847 4.320 -0.008 0.000 0.259 47 K C -0.712 175.881 176.600 -0.012 0.000 0.947 47 K CA -0.452 55.828 56.287 -0.012 0.000 0.819 47 K CB 1.701 34.187 32.500 -0.024 0.000 1.109 47 K HN 0.405 nan 8.250 nan 0.000 0.429 48 I N -1.356 119.217 120.570 0.006 0.000 2.934 48 I HA 0.518 4.683 4.170 -0.008 0.000 0.306 48 I C -0.464 175.682 176.117 0.048 0.000 1.110 48 I CA -1.177 60.130 61.300 0.011 0.000 1.019 48 I CB 1.960 39.961 38.000 0.001 0.000 1.227 48 I HN 0.321 nan 8.210 nan 0.000 0.434 49 E N 1.822 122.051 120.200 0.049 0.000 2.349 49 E HA 0.166 4.511 4.350 -0.008 0.000 0.262 49 E C -0.937 175.689 176.600 0.044 0.000 1.088 49 E CA -0.266 56.184 56.400 0.083 0.000 0.899 49 E CB 0.892 30.636 29.700 0.074 0.000 1.044 49 E HN 0.668 nan 8.360 nan 0.000 0.420 50 D N 1.903 122.320 120.400 0.030 0.000 2.472 50 D HA 0.196 4.831 4.640 -0.008 0.000 0.248 50 D C 0.789 177.089 176.300 0.000 0.000 1.174 50 D CA 1.913 55.912 54.000 -0.002 0.000 0.883 50 D CB 0.044 40.827 40.800 -0.028 0.000 1.149 50 D HN 0.632 nan 8.370 nan 0.000 0.488 51 G N 2.385 111.183 108.800 -0.003 0.000 2.176 51 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.253 51 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.253 51 G C 0.687 175.605 174.900 0.032 0.000 0.979 51 G CA 0.133 45.236 45.100 0.006 0.000 0.641 51 G HN 0.895 nan 8.290 nan 0.000 0.530 52 G N 0.265 109.080 108.800 0.026 0.000 2.572 52 G HA2 0.547 4.502 3.960 -0.008 0.000 0.261 52 G HA3 0.547 4.502 3.960 -0.008 0.000 0.261 52 G C 0.429 175.354 174.900 0.042 0.000 1.197 52 G CA 0.245 45.363 45.100 0.030 0.000 0.870 52 G HN 0.738 nan 8.290 nan 0.000 0.548 53 K N -0.316 120.107 120.400 0.038 0.000 2.154 53 K HA 0.476 4.791 4.320 -0.008 0.000 0.264 53 K C -0.981 175.624 176.600 0.008 0.000 1.008 53 K CA -0.216 56.104 56.287 0.055 0.000 0.937 53 K CB 1.188 33.693 32.500 0.009 0.000 1.002 53 K HN 0.275 nan 8.250 nan 0.000 0.469 54 T N 1.440 115.999 114.554 0.008 0.000 2.991 54 T HA 0.197 4.542 4.350 -0.008 0.000 0.303 54 T C -1.128 173.536 174.700 -0.060 0.000 1.015 54 T CA -0.648 61.429 62.100 -0.038 0.000 1.007 54 T CB 1.417 70.250 68.868 -0.058 0.000 1.034 54 T HN 0.528 nan 8.240 nan 0.000 0.446 55 T N 3.143 117.648 114.554 -0.082 0.000 2.739 55 T HA 0.367 4.712 4.350 -0.008 0.000 0.298 55 T C 0.395 174.981 174.700 -0.190 0.000 0.929 55 T CA -0.439 61.590 62.100 -0.118 0.000 1.014 55 T CB 0.030 68.845 68.868 -0.088 0.000 0.914 55 T HN 0.369 nan 8.240 nan 0.000 0.509 56 V N 4.547 124.246 119.914 -0.357 0.000 2.432 56 V HA 0.415 4.530 4.120 -0.008 0.000 0.275 56 V C 0.340 176.140 176.094 -0.489 0.000 1.043 56 V CA -0.665 61.361 62.300 -0.456 0.000 0.925 56 V CB 1.153 32.585 31.823 -0.652 0.000 0.985 56 V HN 0.696 nan 8.190 nan 0.000 0.466 57 K N 5.633 125.901 120.400 -0.220 0.000 2.559 57 K HA 0.489 4.804 4.320 -0.008 0.000 0.249 57 K C -0.696 175.918 176.600 0.024 0.000 0.958 57 K CA -0.574 55.660 56.287 -0.087 0.000 0.901 57 K CB 1.173 33.627 32.500 -0.076 0.000 1.124 57 K HN 0.694 nan 8.250 nan 0.000 0.437 58 M N 3.534 123.212 119.600 0.130 0.000 2.264 58 M HA 0.348 4.824 4.480 -0.008 0.000 0.352 58 M C -1.248 175.230 176.300 0.297 0.000 1.173 58 M CA 0.329 55.757 55.300 0.214 0.000 1.075 58 M CB 1.375 34.141 32.600 0.275 0.000 1.621 58 M HN 0.560 nan 8.290 nan 0.000 0.457 59 T N 6.143 120.852 114.554 0.259 0.000 2.876 59 T HA 0.767 5.112 4.350 -0.008 0.000 0.289 59 T C -0.883 174.001 174.700 0.307 0.000 1.014 59 T CA -0.411 61.839 62.100 0.251 0.000 0.986 59 T CB 1.267 70.204 68.868 0.114 0.000 1.021 59 T HN 0.583 nan 8.240 nan 0.000 0.458 60 F N 0.024 120.065 119.950 0.152 0.000 2.599 60 F HA 0.864 5.386 4.527 -0.008 0.000 0.311 60 F C -1.288 174.567 175.800 0.093 0.000 1.076 60 F CA -1.191 56.880 58.000 0.118 0.000 0.937 60 F CB 1.530 40.614 39.000 0.141 0.000 1.282 60 F HN 0.544 nan 8.300 nan 0.000 0.460 61 D N -0.524 119.998 120.400 0.203 0.000 2.559 61 D HA 0.248 4.883 4.640 -0.008 0.000 0.250 61 D C -0.864 175.528 176.300 0.153 0.000 1.135 61 D CA -0.645 53.414 54.000 0.098 0.000 0.955 61 D CB 1.384 42.204 40.800 0.034 0.000 1.442 61 D HN 0.619 nan 8.370 nan 0.000 0.471 62 D N -0.993 119.458 120.400 0.085 0.000 2.402 62 D HA 0.003 4.638 4.640 -0.008 0.000 0.216 62 D C 0.796 177.114 176.300 0.030 0.000 1.128 62 D CA -0.246 53.788 54.000 0.055 0.000 0.833 62 D CB 0.159 40.976 40.800 0.028 0.000 0.971 62 D HN 0.398 nan 8.370 nan 0.000 0.503 63 K N 0.236 120.656 120.400 0.032 0.000 2.504 63 K HA 0.025 4.340 4.320 -0.008 0.000 0.195 63 K C 0.535 177.147 176.600 0.020 0.000 1.036 63 K CA 0.457 56.756 56.287 0.021 0.000 0.984 63 K CB 0.159 32.671 32.500 0.020 0.000 0.788 63 K HN -0.013 nan 8.250 nan 0.000 0.488 64 N N -0.416 118.298 118.700 0.024 0.000 2.171 64 N HA 0.123 4.858 4.740 -0.008 0.000 0.212 64 N C -0.488 175.030 175.510 0.012 0.000 1.184 64 N CA 0.290 53.352 53.050 0.020 0.000 0.888 64 N CB 1.945 40.447 38.487 0.026 0.000 1.038 64 N HN 0.157 nan 8.380 nan 0.000 0.517 65 G N 0.539 109.344 108.800 0.008 0.000 2.270 65 G HA2 0.016 3.971 3.960 -0.008 0.000 0.295 65 G HA3 0.016 3.971 3.960 -0.008 0.000 0.295 65 G C -1.346 173.544 174.900 -0.017 0.000 1.732 65 G CA -0.884 44.213 45.100 -0.005 0.000 0.909 65 G HN -0.002 nan 8.290 nan 0.000 0.730 66 K N 1.927 122.311 120.400 -0.026 0.000 2.401 66 K HA 0.374 4.689 4.320 -0.008 0.000 0.278 66 K C 0.547 177.099 176.600 -0.080 0.000 1.018 66 K CA -0.444 55.817 56.287 -0.044 0.000 0.981 66 K CB 0.361 32.841 32.500 -0.034 0.000 0.933 66 K HN 0.392 nan 8.250 nan 0.000 0.477 67 I N 4.568 125.058 120.570 -0.133 0.000 2.471 67 I HA -0.016 4.149 4.170 -0.008 0.000 0.286 67 I C 0.576 176.584 176.117 -0.181 0.000 1.079 67 I CA 0.189 61.343 61.300 -0.244 0.000 1.398 67 I CB 0.881 38.582 38.000 -0.498 0.000 1.403 67 I HN 0.588 nan 8.210 nan 0.000 0.530 68 Q N 4.475 124.194 119.800 -0.136 0.000 2.385 68 Q HA 0.311 4.646 4.340 -0.008 0.000 0.262 68 Q C -0.203 175.779 176.000 -0.031 0.000 1.050 68 Q CA -1.004 54.759 55.803 -0.067 0.000 0.903 68 Q CB 1.406 30.121 28.738 -0.039 0.000 1.325 68 Q HN 0.589 nan 8.270 nan 0.000 0.485 69 N N -0.344 118.357 118.700 0.001 0.000 2.468 69 N HA 0.053 4.788 4.740 -0.008 0.000 0.265 69 N C 0.296 175.828 175.510 0.038 0.000 1.199 69 N CA 1.094 54.164 53.050 0.033 0.000 0.928 69 N CB 0.206 38.707 38.487 0.024 0.000 1.059 69 N HN 0.824 nan 8.380 nan 0.000 0.467 70 G N 2.931 111.771 108.800 0.066 0.000 2.232 70 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.226 70 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.226 70 G C -0.326 174.615 174.900 0.067 0.000 0.996 70 G CA -0.138 44.992 45.100 0.051 0.000 0.626 70 G HN 0.655 nan 8.290 nan 0.000 0.509 71 D N 1.643 122.099 120.400 0.093 0.000 2.488 71 D HA 0.493 5.128 4.640 -0.008 0.000 0.238 71 D C 1.073 177.492 176.300 0.198 0.000 1.138 71 D CA 1.099 55.161 54.000 0.105 0.000 0.873 71 D CB 0.527 41.349 40.800 0.035 0.000 1.183 71 D HN 0.799 nan 8.370 nan 0.000 0.458 72 M N 0.050 119.707 119.600 0.095 0.000 2.501 72 M HA 0.575 5.050 4.480 -0.008 0.000 0.293 72 M C -1.491 174.812 176.300 0.005 0.000 1.192 72 M CA -0.974 54.344 55.300 0.031 0.000 0.886 72 M CB 2.369 34.954 32.600 -0.025 0.000 1.710 72 M HN -0.046 nan 8.290 nan 0.000 0.457 73 I N 2.131 122.675 120.570 -0.042 0.000 2.441 73 I HA 0.533 4.698 4.170 -0.008 0.000 0.295 73 I C -0.490 175.597 176.117 -0.050 0.000 0.994 73 I CA -0.533 60.744 61.300 -0.037 0.000 1.144 73 I CB 1.781 39.753 38.000 -0.047 0.000 1.314 73 I HN 0.825 nan 8.210 nan 0.000 0.445 74 K N 4.700 125.076 120.400 -0.041 0.000 2.221 74 K HA 0.636 4.951 4.320 -0.008 0.000 0.258 74 K C -1.106 175.462 176.600 -0.053 0.000 0.944 74 K CA -0.722 55.519 56.287 -0.076 0.000 0.823 74 K CB 2.898 35.338 32.500 -0.099 0.000 1.113 74 K HN 0.287 nan 8.250 nan 0.000 0.431 75 V N 2.550 122.408 119.914 -0.093 0.000 2.326 75 V HA 0.375 4.490 4.120 -0.008 0.000 0.281 75 V C -0.117 175.750 176.094 -0.379 0.000 1.015 75 V CA -0.805 61.477 62.300 -0.031 0.000 0.823 75 V CB 1.050 33.045 31.823 0.287 0.000 1.009 75 V HN 0.885 nan 8.190 nan 0.000 0.436 76 A N 5.148 127.806 122.820 -0.270 0.000 2.281 76 A HA 1.052 5.367 4.320 -0.008 0.000 0.329 76 A C -0.997 176.494 177.584 -0.154 0.000 1.122 76 A CA -0.482 51.286 52.037 -0.448 0.000 0.850 76 A CB 1.227 20.085 19.000 -0.237 0.000 1.207 76 A HN 1.218 nan 8.150 nan 0.000 0.495 77 W N -1.369 119.953 121.300 0.038 0.000 3.057 77 W HA 0.594 5.250 4.660 -0.007 0.000 0.328 77 W C -3.196 173.335 176.519 0.019 0.000 1.232 77 W CA -2.186 55.181 57.345 0.036 0.000 1.187 77 W CB -0.206 29.286 29.460 0.054 0.000 1.417 77 W HN 0.456 nan 8.180 nan 0.000 0.569 78 P HA 0.091 nan 4.420 nan 0.000 0.265 78 P C 0.634 178.089 177.300 0.260 0.000 1.222 78 P CA 0.634 63.856 63.100 0.203 0.000 0.767 78 P CB 0.963 32.742 31.700 0.131 0.000 0.801 79 T N -1.331 113.334 114.554 0.185 0.000 3.010 79 T HA 0.172 4.517 4.350 -0.008 0.000 0.257 79 T C 0.540 175.289 174.700 0.083 0.000 1.020 79 T CA -0.071 62.130 62.100 0.170 0.000 0.938 79 T CB -0.081 68.871 68.868 0.139 0.000 1.049 79 T HN 0.472 nan 8.240 nan 0.000 0.522 80 S N -0.606 115.130 115.700 0.059 0.000 2.540 80 S HA 0.815 5.280 4.470 -0.008 0.000 0.275 80 S C 0.224 174.840 174.600 0.026 0.000 1.123 80 S CA -0.247 57.972 58.200 0.032 0.000 0.907 80 S CB 1.817 65.030 63.200 0.021 0.000 1.081 80 S HN 1.302 nan 8.310 nan 0.000 0.476 81 G N 1.372 110.181 108.800 0.015 0.000 2.408 81 G HA2 -0.120 3.835 3.960 -0.008 0.000 0.204 81 G HA3 -0.120 3.835 3.960 -0.008 0.000 0.204 81 G C 0.649 175.553 174.900 0.006 0.000 1.186 81 G CA 0.522 45.628 45.100 0.010 0.000 1.139 81 G HN 1.472 nan 8.290 nan 0.000 0.563 82 T N -0.586 113.971 114.554 0.005 0.000 2.867 82 T HA 0.267 4.612 4.350 -0.008 0.000 0.268 82 T C 0.927 175.627 174.700 -0.001 0.000 1.057 82 T CA 2.396 64.495 62.100 -0.001 0.000 1.136 82 T CB -0.403 68.464 68.868 -0.001 0.000 0.874 82 T HN 1.246 nan 8.240 nan 0.000 0.466 83 V N 1.514 121.434 119.914 0.009 0.000 2.540 83 V HA 0.594 4.709 4.120 -0.008 0.000 0.302 83 V C -0.477 175.629 176.094 0.021 0.000 1.035 83 V CA -1.147 61.158 62.300 0.009 0.000 0.873 83 V CB 1.767 33.599 31.823 0.015 0.000 0.992 83 V HN 0.160 nan 8.190 nan 0.000 0.428 84 K N 4.177 124.580 120.400 0.006 0.000 2.397 84 K HA 0.642 4.957 4.320 -0.008 0.000 0.253 84 K C -1.566 175.012 176.600 -0.035 0.000 0.932 84 K CA -0.737 55.556 56.287 0.012 0.000 0.795 84 K CB 1.727 34.227 32.500 0.000 0.000 1.159 84 K HN 0.547 nan 8.250 nan 0.000 0.424 85 I N 4.168 124.711 120.570 -0.046 0.000 2.460 85 I HA 0.222 4.387 4.170 -0.008 0.000 0.277 85 I C -0.392 175.497 176.117 -0.379 0.000 1.057 85 I CA -0.368 60.768 61.300 -0.273 0.000 1.179 85 I CB 1.032 38.777 38.000 -0.425 0.000 1.329 85 I HN 0.624 nan 8.210 nan 0.000 0.478 86 E N 3.856 123.890 120.200 -0.276 0.000 2.194 86 E HA 0.393 4.738 4.350 -0.008 0.000 0.284 86 E C 0.616 176.989 176.600 -0.379 0.000 1.035 86 E CA -0.323 55.935 56.400 -0.237 0.000 0.836 86 E CB 1.732 31.295 29.700 -0.228 0.000 1.070 86 E HN 0.682 nan 8.360 nan 0.000 0.401 87 G N 2.925 111.602 108.800 -0.206 0.000 2.353 87 G HA2 0.163 4.119 3.960 -0.008 0.000 0.284 87 G HA3 0.163 4.119 3.960 -0.008 0.000 0.284 87 G C -0.793 174.034 174.900 -0.122 0.000 1.172 87 G CA -0.372 44.644 45.100 -0.139 0.000 0.854 87 G HN 0.438 nan 8.290 nan 0.000 0.485 88 Y N 1.566 121.885 120.300 0.033 0.000 2.496 88 Y HA 0.133 4.678 4.550 -0.008 0.000 0.334 88 Y C 1.347 177.268 175.900 0.037 0.000 1.080 88 Y CA 0.154 58.278 58.100 0.041 0.000 1.355 88 Y CB 0.906 39.398 38.460 0.055 0.000 1.193 88 Y HN 0.376 nan 8.280 nan 0.000 0.523 89 S N 4.655 120.449 115.700 0.157 0.000 2.506 89 S HA 0.194 4.659 4.470 -0.008 0.000 0.291 89 S C 0.031 174.688 174.600 0.095 0.000 1.230 89 S CA -0.154 58.100 58.200 0.091 0.000 1.107 89 S CB -0.070 63.169 63.200 0.065 0.000 0.942 89 S HN 0.467 nan 8.310 nan 0.000 0.502 90 K N 1.826 122.266 120.400 0.066 0.000 2.551 90 K HA 0.535 4.850 4.320 -0.008 0.000 0.269 90 K C -1.430 175.188 176.600 0.030 0.000 0.949 90 K CA -0.427 55.898 56.287 0.063 0.000 0.849 90 K CB 1.816 34.374 32.500 0.097 0.000 1.411 90 K HN 0.372 nan 8.250 nan 0.000 0.432 91 T N 1.484 116.054 114.554 0.027 0.000 2.847 91 T HA 0.502 4.847 4.350 -0.008 0.000 0.291 91 T C -1.327 173.382 174.700 0.015 0.000 0.998 91 T CA -0.675 61.429 62.100 0.007 0.000 0.967 91 T CB 1.041 69.907 68.868 -0.003 0.000 0.954 91 T HN 0.206 nan 8.240 nan 0.000 0.441 92 V N 5.488 125.408 119.914 0.010 0.000 2.444 92 V HA 0.457 4.572 4.120 -0.008 0.000 0.294 92 V C -2.503 173.582 176.094 -0.016 0.000 1.022 92 V CA -2.391 59.917 62.300 0.013 0.000 0.850 92 V CB 1.598 33.445 31.823 0.039 0.000 0.992 92 V HN 0.627 nan 8.190 nan 0.000 0.426 93 P HA 0.350 nan 4.420 nan 0.000 0.281 93 P C -0.526 176.755 177.300 -0.031 0.000 1.252 93 P CA -0.335 62.748 63.100 -0.027 0.000 0.778 93 P CB 0.680 32.373 31.700 -0.012 0.000 0.895 94 L N 3.441 124.639 121.223 -0.042 0.000 2.462 94 L HA 0.185 4.520 4.340 -0.008 0.000 0.283 94 L C 0.823 177.701 176.870 0.013 0.000 1.166 94 L CA 0.158 54.986 54.840 -0.021 0.000 0.964 94 L CB -0.717 41.345 42.059 0.005 0.000 1.294 94 L HN 0.408 nan 8.230 nan 0.000 0.449 95 T N 0.167 114.723 114.554 0.003 0.000 2.795 95 T HA 0.558 4.903 4.350 -0.008 0.000 0.282 95 T C -0.367 174.346 174.700 0.021 0.000 0.980 95 T CA -0.782 61.327 62.100 0.016 0.000 1.012 95 T CB 2.141 71.015 68.868 0.011 0.000 0.936 95 T HN 0.149 nan 8.240 nan 0.000 0.457 96 V N 5.666 125.598 119.914 0.031 0.000 2.483 96 V HA 0.480 4.595 4.120 -0.008 0.000 0.297 96 V C 0.361 176.471 176.094 0.026 0.000 1.027 96 V CA -0.998 61.320 62.300 0.030 0.000 0.855 96 V CB 0.896 32.743 31.823 0.039 0.000 0.995 96 V HN 1.149 nan 8.190 nan 0.000 0.424 97 K N 4.903 125.317 120.400 0.022 0.000 3.010 97 K HA -0.230 4.085 4.320 -0.008 0.000 0.255 97 K C 0.917 177.528 176.600 0.018 0.000 0.929 97 K CA 1.458 57.756 56.287 0.019 0.000 0.687 97 K CB -2.124 30.386 32.500 0.018 0.000 1.304 97 K HN 2.029 nan 8.250 nan 0.000 0.479 98 G N -0.852 107.959 108.800 0.018 0.000 2.397 98 G HA2 -0.265 3.691 3.960 -0.008 0.000 0.211 98 G HA3 -0.265 3.691 3.960 -0.008 0.000 0.211 98 G C -0.248 174.663 174.900 0.019 0.000 1.077 98 G CA 0.108 45.218 45.100 0.017 0.000 0.649 98 G HN 0.404 nan 8.290 nan 0.000 0.511 99 E N 1.846 122.060 120.200 0.022 0.000 2.324 99 E HA 0.253 4.598 4.350 -0.008 0.000 0.271 99 E C 0.215 176.833 176.600 0.031 0.000 1.028 99 E CA 0.024 56.439 56.400 0.026 0.000 0.890 99 E CB 0.706 30.424 29.700 0.029 0.000 1.004 99 E HN 0.576 nan 8.360 nan 0.000 0.431 100 Q N 2.149 121.966 119.800 0.028 0.000 2.534 100 Q HA 0.054 4.389 4.340 -0.008 0.000 0.223 100 Q C 1.335 177.363 176.000 0.047 0.000 1.239 100 Q CA -0.211 55.609 55.803 0.028 0.000 0.936 100 Q CB 0.292 29.038 28.738 0.014 0.000 1.457 100 Q HN 0.414 nan 8.270 nan 0.000 0.547 101 V N -0.680 119.280 119.914 0.076 0.000 2.809 101 V HA 0.168 4.283 4.120 -0.008 0.000 0.256 101 V C 0.783 176.994 176.094 0.194 0.000 1.080 101 V CA 1.078 63.456 62.300 0.130 0.000 1.102 101 V CB -0.160 31.754 31.823 0.151 0.000 0.705 101 V HN 0.516 nan 8.190 nan 0.000 0.475 102 G N -1.012 107.848 108.800 0.100 0.000 2.682 102 G HA2 0.599 4.554 3.960 -0.008 0.000 0.290 102 G HA3 0.599 4.554 3.960 -0.008 0.000 0.290 102 G C -1.917 172.897 174.900 -0.142 0.000 1.425 102 G CA -0.608 44.444 45.100 -0.080 0.000 0.807 102 G HN 0.254 nan 8.290 nan 0.000 0.482 103 Q N -0.583 119.069 119.800 -0.247 0.000 2.284 103 Q HA 0.592 4.927 4.340 -0.008 0.000 0.269 103 Q C -1.226 174.652 176.000 -0.203 0.000 1.026 103 Q CA -0.865 54.839 55.803 -0.166 0.000 0.831 103 Q CB 2.171 30.845 28.738 -0.107 0.000 1.322 103 Q HN 0.947 nan 8.270 nan 0.000 0.419 104 A N 3.306 126.045 122.820 -0.135 0.000 2.260 104 A HA 0.628 4.943 4.320 -0.008 0.000 0.314 104 A C -0.819 176.714 177.584 -0.085 0.000 1.257 104 A CA -0.400 51.571 52.037 -0.111 0.000 0.871 104 A CB 0.881 19.857 19.000 -0.040 0.000 1.166 104 A HN 0.429 nan 8.150 nan 0.000 0.522 105 V N 4.440 124.290 119.914 -0.107 0.000 2.417 105 V HA 0.410 4.525 4.120 -0.008 0.000 0.291 105 V C -0.328 175.690 176.094 -0.127 0.000 1.024 105 V CA -0.167 62.077 62.300 -0.094 0.000 0.861 105 V CB 1.148 32.919 31.823 -0.086 0.000 0.985 105 V HN 0.733 nan 8.190 nan 0.000 0.436 106 I N 4.113 124.615 120.570 -0.113 0.000 2.378 106 I HA 0.627 4.792 4.170 -0.008 0.000 0.291 106 I C 0.007 176.088 176.117 -0.060 0.000 0.992 106 I CA -0.071 61.135 61.300 -0.156 0.000 1.154 106 I CB 2.079 39.961 38.000 -0.196 0.000 1.315 106 I HN 0.566 nan 8.210 nan 0.000 0.448 107 T N 4.973 119.508 114.554 -0.032 0.000 2.893 107 T HA 0.297 4.642 4.350 -0.008 0.000 0.293 107 T C -2.171 172.592 174.700 0.104 0.000 1.027 107 T CA -1.470 60.638 62.100 0.013 0.000 0.988 107 T CB 2.045 70.900 68.868 -0.022 0.000 1.043 107 T HN 0.234 nan 8.240 nan 0.000 0.461 108 P HA -0.099 nan 4.420 nan 0.000 0.223 108 P C 0.621 178.067 177.300 0.244 0.000 1.140 108 P CA 1.137 64.303 63.100 0.111 0.000 0.783 108 P CB 0.199 31.914 31.700 0.025 0.000 0.759 109 D N -1.961 118.534 120.400 0.159 0.000 2.388 109 D HA 0.221 4.856 4.640 -0.008 0.000 0.208 109 D C 1.254 177.447 176.300 -0.178 0.000 1.035 109 D CA 0.752 54.797 54.000 0.075 0.000 0.875 109 D CB 0.801 41.592 40.800 -0.014 0.000 0.984 109 D HN 0.137 nan 8.370 nan 0.000 0.508 110 G N -0.214 108.464 108.800 -0.203 0.000 2.489 110 G HA2 0.512 4.467 3.960 -0.008 0.000 0.291 110 G HA3 0.512 4.467 3.960 -0.008 0.000 0.291 110 G C -1.862 172.827 174.900 -0.351 0.000 1.487 110 G CA -0.265 44.462 45.100 -0.622 0.000 0.795 110 G HN 0.119 nan 8.290 nan 0.000 0.513 111 A N 0.397 122.962 122.820 -0.426 0.000 2.287 111 A HA 0.880 5.195 4.320 -0.008 0.000 0.317 111 A C 0.261 177.728 177.584 -0.194 0.000 1.220 111 A CA 0.056 51.926 52.037 -0.278 0.000 0.835 111 A CB 0.878 19.658 19.000 -0.367 0.000 1.180 111 A HN 1.789 nan 8.150 nan 0.000 0.500 112 T N -0.137 114.318 114.554 -0.165 0.000 2.829 112 T HA 0.710 5.055 4.350 -0.008 0.000 0.280 112 T C -0.494 174.116 174.700 -0.149 0.000 0.999 112 T CA -0.369 61.649 62.100 -0.138 0.000 0.983 112 T CB 0.862 69.656 68.868 -0.124 0.000 0.968 112 T HN 0.366 nan 8.240 nan 0.000 0.446 113 I N 2.879 123.343 120.570 -0.176 0.000 2.502 113 I HA 0.247 4.412 4.170 -0.008 0.000 0.276 113 I C 0.029 175.902 176.117 -0.407 0.000 1.057 113 I CA -0.617 60.503 61.300 -0.301 0.000 1.163 113 I CB 1.236 39.038 38.000 -0.330 0.000 1.288 113 I HN 0.682 nan 8.210 nan 0.000 0.479 114 T N 5.133 119.486 114.554 -0.334 0.000 2.780 114 T HA 0.463 4.809 4.350 -0.008 0.000 0.294 114 T C -0.256 174.240 174.700 -0.340 0.000 0.949 114 T CA -0.085 61.870 62.100 -0.241 0.000 1.074 114 T CB 0.477 69.272 68.868 -0.122 0.000 0.910 114 T HN 0.062 nan 8.240 nan 0.000 0.501 115 F N 2.667 122.578 119.950 -0.064 0.000 2.399 115 F HA 0.401 4.923 4.527 -0.008 0.000 0.334 115 F C 1.130 176.912 175.800 -0.029 0.000 1.097 115 F CA -0.965 57.006 58.000 -0.048 0.000 1.076 115 F CB 1.104 40.069 39.000 -0.059 0.000 1.162 115 F HN 0.412 nan 8.300 nan 0.000 0.495 116 N N 1.152 119.958 118.700 0.176 0.000 2.482 116 N HA 0.087 4.822 4.740 -0.008 0.000 0.279 116 N C 0.432 175.998 175.510 0.093 0.000 1.182 116 N CA -0.348 52.761 53.050 0.097 0.000 0.969 116 N CB 0.971 39.494 38.487 0.060 0.000 1.201 116 N HN 0.616 nan 8.380 nan 0.000 0.523 117 D N -0.141 120.292 120.400 0.056 0.000 2.351 117 D HA -0.137 4.498 4.640 -0.008 0.000 0.216 117 D C 0.648 176.970 176.300 0.036 0.000 0.968 117 D CA 1.374 55.398 54.000 0.039 0.000 0.899 117 D CB -0.026 40.789 40.800 0.025 0.000 0.907 117 D HN 0.396 nan 8.370 nan 0.000 0.514 118 K N -0.104 120.324 120.400 0.047 0.000 2.439 118 K HA 0.022 4.337 4.320 -0.008 0.000 0.197 118 K C 1.768 178.395 176.600 0.046 0.000 1.041 118 K CA 0.209 56.522 56.287 0.043 0.000 0.970 118 K CB 0.108 32.635 32.500 0.046 0.000 0.773 118 K HN 0.090 nan 8.250 nan 0.000 0.479 119 V N 1.582 121.529 119.914 0.055 0.000 2.970 119 V HA -0.127 3.988 4.120 -0.008 0.000 0.260 119 V C 0.680 176.772 176.094 -0.003 0.000 1.100 119 V CA 1.335 63.655 62.300 0.032 0.000 1.122 119 V CB -0.192 31.636 31.823 0.009 0.000 0.721 119 V HN 0.258 nan 8.190 nan 0.000 0.483 120 E N -0.077 120.123 120.200 0.001 0.000 2.528 120 E HA 0.015 4.361 4.350 -0.008 0.000 0.237 120 E C 0.944 177.544 176.600 -0.000 0.000 1.408 120 E CA 0.005 56.401 56.400 -0.007 0.000 1.571 120 E CB 0.049 29.747 29.700 -0.004 0.000 1.395 120 E HN 0.567 nan 8.360 nan 0.000 0.438 121 K N -0.527 119.875 120.400 0.003 0.000 2.585 121 K HA 0.202 4.517 4.320 -0.008 0.000 0.210 121 K C 0.203 176.806 176.600 0.005 0.000 1.504 121 K CA -0.015 56.276 56.287 0.006 0.000 1.029 121 K CB 0.920 33.428 32.500 0.012 0.000 1.332 121 K HN 0.020 nan 8.250 nan 0.000 0.569 122 L N 1.664 122.890 121.223 0.005 0.000 2.360 122 L HA 0.371 4.706 4.340 -0.008 0.000 0.271 122 L C 0.106 176.975 176.870 -0.002 0.000 1.057 122 L CA -0.636 54.208 54.840 0.006 0.000 0.803 122 L CB 1.724 43.792 42.059 0.016 0.000 1.207 122 L HN 0.034 nan 8.230 nan 0.000 0.445 123 S N -1.142 114.559 115.700 0.000 0.000 2.632 123 S HA 0.464 4.929 4.470 -0.008 0.000 0.289 123 S C -0.759 173.841 174.600 0.000 0.000 1.115 123 S CA -0.814 57.385 58.200 -0.003 0.000 0.889 123 S CB 1.938 65.136 63.200 -0.002 0.000 1.116 123 S HN 0.710 nan 8.310 nan 0.000 0.486 124 D N 0.042 120.441 120.400 -0.000 0.000 2.697 124 D HA -0.105 4.530 4.640 -0.008 0.000 0.238 124 D C -0.487 175.812 176.300 -0.001 0.000 1.152 124 D CA 0.557 54.558 54.000 0.000 0.000 0.666 124 D CB -1.467 39.333 40.800 -0.000 0.000 1.037 124 D HN 0.491 nan 8.370 nan 0.000 0.423 125 V N 0.581 120.497 119.914 0.004 0.000 2.555 125 V HA 0.296 4.411 4.120 -0.008 0.000 0.286 125 V C 0.884 176.957 176.094 -0.036 0.000 1.044 125 V CA 0.194 62.497 62.300 0.004 0.000 1.026 125 V CB 1.781 33.631 31.823 0.045 0.000 0.981 125 V HN 0.222 nan 8.190 nan 0.000 0.480 126 S N 3.106 118.746 115.700 -0.100 0.000 2.746 126 S HA 0.721 5.186 4.470 -0.008 0.000 0.273 126 S C 0.221 174.632 174.600 -0.316 0.000 1.172 126 S CA -0.364 57.718 58.200 -0.196 0.000 1.116 126 S CB 1.503 64.648 63.200 -0.092 0.000 1.057 126 S HN 1.117 nan 8.310 nan 0.000 0.483 127 G N 1.578 109.889 108.800 -0.816 0.000 3.015 127 G HA2 0.914 4.869 3.960 -0.008 0.000 0.281 127 G HA3 0.914 4.869 3.960 -0.008 0.000 0.281 127 G C -1.258 173.247 174.900 -0.658 0.000 1.386 127 G CA -0.913 43.713 45.100 -0.791 0.000 0.959 127 G HN 0.593 nan 8.290 nan 0.000 0.522 128 F N -2.449 117.383 119.950 -0.196 0.000 2.715 128 F HA 0.894 5.416 4.527 -0.008 0.000 0.318 128 F C -0.528 175.434 175.800 0.269 0.000 1.141 128 F CA -1.544 56.511 58.000 0.090 0.000 0.950 128 F CB 1.680 40.691 39.000 0.017 0.000 1.374 128 F HN 0.913 nan 8.300 nan 0.000 0.477 129 A N 1.116 124.215 122.820 0.465 0.000 2.427 129 A HA 0.665 4.980 4.320 -0.008 0.000 0.298 129 A C -1.596 176.228 177.584 0.400 0.000 1.036 129 A CA -0.460 51.788 52.037 0.352 0.000 0.701 129 A CB 1.604 20.803 19.000 0.331 0.000 1.250 129 A HN 0.923 nan 8.150 nan 0.000 0.412 130 E N 1.622 122.043 120.200 0.369 0.000 2.272 130 E HA 0.771 5.116 4.350 -0.008 0.000 0.269 130 E C -1.620 175.133 176.600 0.256 0.000 0.877 130 E CA -0.576 55.940 56.400 0.193 0.000 0.755 130 E CB 1.587 31.422 29.700 0.226 0.000 1.192 130 E HN 0.745 nan 8.360 nan 0.000 0.422 131 F N 0.300 120.326 119.950 0.128 0.000 2.693 131 F HA 0.504 5.026 4.527 -0.008 0.000 0.309 131 F C -0.756 175.093 175.800 0.082 0.000 1.129 131 F CA -1.166 56.898 58.000 0.108 0.000 0.948 131 F CB 0.821 39.900 39.000 0.130 0.000 1.315 131 F HN 0.105 nan 8.300 nan 0.000 0.447 132 E N 1.401 121.787 120.200 0.311 0.000 2.301 132 E HA 0.563 4.908 4.350 -0.008 0.000 0.275 132 E C -1.098 175.750 176.600 0.413 0.000 1.030 132 E CA -0.536 56.001 56.400 0.229 0.000 0.852 132 E CB 2.515 32.271 29.700 0.093 0.000 1.060 132 E HN 0.579 nan 8.360 nan 0.000 0.401 133 V N 2.026 122.097 119.914 0.262 0.000 3.049 133 V HA 0.195 4.310 4.120 -0.008 0.000 0.309 133 V C -1.191 174.944 176.094 0.068 0.000 1.148 133 V CA -0.619 61.735 62.300 0.089 0.000 0.990 133 V CB 2.414 34.130 31.823 -0.178 0.000 1.039 133 V HN 0.621 nan 8.190 nan 0.000 0.430 134 Q N 2.459 122.168 119.800 -0.151 0.000 2.394 134 Q HA 0.570 4.905 4.340 -0.008 0.000 0.259 134 Q C -0.135 175.778 176.000 -0.145 0.000 1.021 134 Q CA -0.441 55.300 55.803 -0.103 0.000 0.805 134 Q CB 1.362 29.961 28.738 -0.232 0.000 1.226 134 Q HN 0.981 nan 8.270 nan 0.000 0.476 135 G N 3.078 111.826 108.800 -0.086 0.000 2.355 135 G HA2 0.377 4.332 3.960 -0.008 0.000 0.276 135 G HA3 0.377 4.332 3.960 -0.008 0.000 0.276 135 G C -0.702 174.167 174.900 -0.052 0.000 1.198 135 G CA -0.371 44.681 45.100 -0.080 0.000 0.876 135 G HN 0.493 nan 8.290 nan 0.000 0.478 136 R N 1.468 121.937 120.500 -0.053 0.000 2.451 136 R HA 0.226 4.561 4.340 -0.008 0.000 0.307 136 R C -0.564 175.717 176.300 -0.031 0.000 0.965 136 R CA -0.627 55.449 56.100 -0.040 0.000 0.865 136 R CB 0.682 30.954 30.300 -0.047 0.000 1.174 136 R HN 0.583 nan 8.270 nan 0.000 0.455 137 N N 3.985 122.667 118.700 -0.030 0.000 2.482 137 N HA 0.164 4.899 4.740 -0.008 0.000 0.242 137 N C -0.171 175.317 175.510 -0.036 0.000 1.100 137 N CA -0.121 52.910 53.050 -0.032 0.000 0.946 137 N CB 0.496 38.958 38.487 -0.042 0.000 1.227 137 N HN 0.576 nan 8.380 nan 0.000 0.508 138 L N 2.386 123.591 121.223 -0.029 0.000 2.791 138 L HA 0.176 4.511 4.340 -0.008 0.000 0.239 138 L C 0.079 176.932 176.870 -0.027 0.000 1.203 138 L CA -0.082 54.741 54.840 -0.029 0.000 1.002 138 L CB -0.013 42.031 42.059 -0.024 0.000 1.295 138 L HN 0.459 nan 8.230 nan 0.000 0.504 139 T N 0.626 115.162 114.554 -0.029 0.000 2.769 139 T HA 0.133 4.478 4.350 -0.008 0.000 0.293 139 T C 0.837 175.519 174.700 -0.031 0.000 0.931 139 T CA -0.101 61.983 62.100 -0.027 0.000 1.139 139 T CB 0.977 69.829 68.868 -0.027 0.000 0.881 139 T HN 0.404 nan 8.240 nan 0.000 0.532 140 Q N 2.757 122.541 119.800 -0.026 0.000 3.159 140 Q HA 0.368 4.704 4.340 -0.008 0.000 0.280 140 Q C 0.304 176.289 176.000 -0.025 0.000 1.403 140 Q CA -0.399 55.388 55.803 -0.027 0.000 0.957 140 Q CB -0.648 nan 28.738 nan 0.000 1.729 140 Q HN 0.705 nan 8.270 nan 0.000 0.551 141 T N 2.090 116.626 114.554 -0.030 0.000 2.841 141 T HA 0.310 4.655 4.350 -0.008 0.000 0.285 141 T C 0.636 175.318 174.700 -0.031 0.000 0.991 141 T CA -0.593 61.491 62.100 -0.027 0.000 0.966 141 T CB 1.033 69.886 68.868 -0.025 0.000 0.962 141 T HN 0.684 nan 8.240 nan 0.000 0.438 142 N N 2.273 120.958 118.700 -0.025 0.000 1.090 142 N HA -0.248 4.487 4.740 -0.008 0.000 0.143 142 N C 1.190 176.682 175.510 -0.030 0.000 0.239 142 N CA 2.489 55.525 53.050 -0.023 0.000 1.046 142 N CB -0.983 37.493 38.487 -0.017 0.000 1.498 142 N HN 0.694 nan 8.380 nan 0.000 0.719 143 T N -0.906 113.630 114.554 -0.030 0.000 2.624 143 T HA 0.186 4.531 4.350 -0.008 0.000 0.223 143 T C 0.400 175.067 174.700 -0.056 0.000 0.992 143 T CA -0.215 61.865 62.100 -0.033 0.000 1.111 143 T CB -0.086 68.772 68.868 -0.017 0.000 2.611 143 T HN 0.318 nan 8.240 nan 0.000 0.489 144 S N 2.346 118.019 115.700 -0.045 0.000 2.519 144 S HA 0.096 4.561 4.470 -0.008 0.000 0.320 144 S C -0.604 173.949 174.600 -0.079 0.000 1.179 144 S CA -0.332 57.825 58.200 -0.073 0.000 1.173 144 S CB -1.341 61.873 63.200 0.024 0.000 1.224 144 S HN 0.492 nan 8.310 nan 0.000 0.542 145 D N 3.894 124.209 120.400 -0.142 0.000 2.278 145 D HA 0.314 4.950 4.640 -0.008 0.000 0.245 145 D C -1.335 174.904 176.300 -0.101 0.000 1.052 145 D CA -0.460 53.484 54.000 -0.093 0.000 0.834 145 D CB 1.297 42.050 40.800 -0.078 0.000 1.194 145 D HN 0.435 nan 8.370 nan 0.000 0.481 146 D N 2.611 122.997 120.400 -0.024 0.000 2.408 146 D HA 0.330 4.965 4.640 -0.008 0.000 0.243 146 D C -0.416 175.890 176.300 0.010 0.000 1.075 146 D CA -0.503 53.507 54.000 0.017 0.000 0.832 146 D CB 1.383 42.228 40.800 0.075 0.000 1.162 146 D HN -0.041 nan 8.370 nan 0.000 0.515 147 K N 1.365 121.770 120.400 0.009 0.000 2.397 147 K HA 0.495 4.810 4.320 -0.008 0.000 0.253 147 K C -1.042 175.568 176.600 0.016 0.000 0.932 147 K CA -0.873 55.419 56.287 0.009 0.000 0.795 147 K CB 2.474 34.974 32.500 -0.000 0.000 1.159 147 K HN 0.188 nan 8.250 nan 0.000 0.424 148 V N 2.146 122.072 119.914 0.019 0.000 2.407 148 V HA 0.441 4.556 4.120 -0.008 0.000 0.278 148 V C 0.169 176.279 176.094 0.027 0.000 1.037 148 V CA -0.856 61.458 62.300 0.022 0.000 0.900 148 V CB 1.177 33.013 31.823 0.022 0.000 0.983 148 V HN 0.816 nan 8.190 nan 0.000 0.459 149 A N 3.608 126.445 122.820 0.029 0.000 2.317 149 A HA 0.749 5.064 4.320 -0.008 0.000 0.327 149 A C 0.169 177.789 177.584 0.059 0.000 1.178 149 A CA -0.465 51.599 52.037 0.044 0.000 0.817 149 A CB 0.862 19.883 19.000 0.036 0.000 1.189 149 A HN 0.732 nan 8.150 nan 0.000 0.489 150 T N 3.549 118.152 114.554 0.081 0.000 2.801 150 T HA 0.413 4.758 4.350 -0.008 0.000 0.306 150 T C -0.036 174.751 174.700 0.145 0.000 1.020 150 T CA 0.139 62.294 62.100 0.091 0.000 0.948 150 T CB -0.175 68.735 68.868 0.070 0.000 0.962 150 T HN 0.451 nan 8.240 nan 0.000 0.465 151 I N 4.317 124.986 120.570 0.166 0.000 2.416 151 I HA 0.264 4.429 4.170 -0.008 0.000 0.288 151 I C 1.014 177.245 176.117 0.190 0.000 1.051 151 I CA -0.296 61.161 61.300 0.261 0.000 1.375 151 I CB 0.709 38.879 38.000 0.284 0.000 1.407 151 I HN 0.592 nan 8.210 nan 0.000 0.516 152 T N 1.666 116.326 114.554 0.175 0.000 2.856 152 T HA 0.595 4.940 4.350 -0.008 0.000 0.283 152 T C -0.361 174.396 174.700 0.094 0.000 1.008 152 T CA -0.843 61.320 62.100 0.106 0.000 0.997 152 T CB 1.867 70.772 68.868 0.062 0.000 0.992 152 T HN 0.457 nan 8.240 nan 0.000 0.454 153 S N 1.514 117.264 115.700 0.084 0.000 2.609 153 S HA 0.602 5.067 4.470 -0.008 0.000 0.250 153 S C 0.604 175.243 174.600 0.065 0.000 1.112 153 S CA 0.486 58.733 58.200 0.077 0.000 1.102 153 S CB -0.152 63.122 63.200 0.123 0.000 1.124 153 S HN 2.055 nan 8.310 nan 0.000 0.460 154 G N 5.196 114.022 108.800 0.042 0.000 2.531 154 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.274 154 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.274 154 G C 0.663 175.585 174.900 0.037 0.000 1.159 154 G CA 0.569 45.692 45.100 0.038 0.000 0.969 154 G HN 0.694 nan 8.290 nan 0.000 0.554 155 N N 0.927 119.651 118.700 0.040 0.000 2.396 155 N HA 0.024 4.759 4.740 -0.008 0.000 0.180 155 N C 0.408 175.941 175.510 0.039 0.000 1.028 155 N CA 0.718 53.789 53.050 0.035 0.000 0.893 155 N CB -0.046 38.462 38.487 0.034 0.000 0.967 155 N HN 0.250 nan 8.380 nan 0.000 0.440 156 K N 0.868 121.297 120.400 0.049 0.000 2.110 156 K HA 0.410 4.726 4.320 -0.008 0.000 0.263 156 K C -0.706 175.928 176.600 0.057 0.000 0.975 156 K CA -0.242 56.076 56.287 0.051 0.000 0.895 156 K CB 2.064 34.599 32.500 0.059 0.000 1.060 156 K HN -0.201 nan 8.250 nan 0.000 0.448 157 S N 0.272 116.004 115.700 0.053 0.000 2.575 157 S HA 0.333 4.798 4.470 -0.008 0.000 0.278 157 S C -0.621 174.012 174.600 0.054 0.000 1.139 157 S CA -0.676 57.560 58.200 0.059 0.000 0.954 157 S CB 2.068 65.299 63.200 0.052 0.000 1.054 157 S HN 0.595 nan 8.310 nan 0.000 0.483 158 T N 2.372 116.964 114.554 0.064 0.000 2.942 158 T HA 0.576 4.922 4.350 -0.008 0.000 0.289 158 T C -1.162 173.568 174.700 0.050 0.000 1.044 158 T CA -0.775 61.354 62.100 0.049 0.000 1.023 158 T CB 0.553 69.447 68.868 0.042 0.000 1.123 158 T HN 0.550 nan 8.240 nan 0.000 0.512 159 N N 1.338 120.058 118.700 0.034 0.000 2.314 159 N HA 0.587 5.322 4.740 -0.008 0.000 0.304 159 N C -1.445 174.076 175.510 0.019 0.000 1.073 159 N CA -0.405 52.664 53.050 0.031 0.000 0.822 159 N CB 2.115 40.617 38.487 0.025 0.000 1.280 159 N HN 0.340 nan 8.380 nan 0.000 0.489 160 V N 1.241 121.166 119.914 0.019 0.000 2.483 160 V HA 0.349 4.464 4.120 -0.008 0.000 0.297 160 V C -0.165 175.935 176.094 0.011 0.000 1.027 160 V CA -0.648 61.656 62.300 0.006 0.000 0.855 160 V CB 1.731 33.550 31.823 -0.008 0.000 0.995 160 V HN 0.604 nan 8.190 nan 0.000 0.424 161 T N 4.638 119.199 114.554 0.011 0.000 2.728 161 T HA 0.444 4.789 4.350 -0.008 0.000 0.296 161 T C -0.091 174.628 174.700 0.032 0.000 0.940 161 T CA -0.267 61.846 62.100 0.023 0.000 1.013 161 T CB 1.032 69.915 68.868 0.024 0.000 0.912 161 T HN 0.372 nan 8.240 nan 0.000 0.484 162 V N 4.970 124.904 119.914 0.033 0.000 2.350 162 V HA 0.264 4.379 4.120 -0.008 0.000 0.276 162 V C 0.312 176.446 176.094 0.066 0.000 1.028 162 V CA -0.910 61.413 62.300 0.037 0.000 0.860 162 V CB 0.683 32.510 31.823 0.007 0.000 0.990 162 V HN 0.832 nan 8.190 nan 0.000 0.453 163 H N 5.455 124.517 119.070 -0.014 0.000 2.467 163 H HA 0.452 5.003 4.556 -0.008 0.000 0.326 163 H C -0.711 174.609 175.328 -0.013 0.000 1.094 163 H CA -0.695 55.345 56.048 -0.012 0.000 1.253 163 H CB 1.527 31.282 29.762 -0.012 0.000 1.439 163 H HN 0.625 nan 8.280 nan 0.000 0.479 164 K N 4.064 124.118 120.400 -0.578 0.000 2.367 164 K HA 0.204 4.519 4.320 -0.008 0.000 0.263 164 K C -0.291 175.958 176.600 -0.583 0.000 1.000 164 K CA -0.628 55.412 56.287 -0.411 0.000 0.891 164 K CB 0.771 33.138 32.500 -0.220 0.000 1.117 164 K HN 0.720 nan 8.250 nan 0.000 0.443 165 S N 2.580 118.092 115.700 -0.313 0.000 2.608 165 S HA 0.138 4.603 4.470 -0.008 0.000 0.261 165 S C 0.003 174.558 174.600 -0.074 0.000 1.314 165 S CA -0.695 57.447 58.200 -0.097 0.000 0.992 165 S CB 0.766 64.011 63.200 0.076 0.000 0.935 165 S HN 0.603 nan 8.310 nan 0.000 0.564 166 E N 0.537 120.727 120.200 -0.017 0.000 2.415 166 E HA 0.300 4.645 4.350 -0.008 0.000 0.262 166 E C 0.049 176.637 176.600 -0.020 0.000 1.038 166 E CA -0.090 56.299 56.400 -0.018 0.000 0.921 166 E CB 0.365 30.066 29.700 0.002 0.000 0.950 166 E HN 0.784 nan 8.360 nan 0.000 0.438 167 A N 3.108 125.914 122.820 -0.024 0.000 2.500 167 A HA 0.226 4.542 4.320 -0.008 0.000 0.285 167 A C 0.650 178.224 177.584 -0.017 0.000 1.183 167 A CA 0.317 52.340 52.037 -0.024 0.000 0.851 167 A CB -0.381 18.605 19.000 -0.023 0.000 1.091 167 A HN 0.608 nan 8.150 nan 0.000 0.521 168 G N 2.183 110.972 108.800 -0.019 0.000 2.527 168 G HA2 0.450 4.405 3.960 -0.008 0.000 0.248 168 G HA3 0.450 4.405 3.960 -0.008 0.000 0.248 168 G C 0.144 175.034 174.900 -0.017 0.000 1.231 168 G CA -0.185 44.905 45.100 -0.016 0.000 0.838 168 G HN 0.654 nan 8.290 nan 0.000 0.570 169 T N 0.982 115.530 114.554 -0.010 0.000 2.817 169 T HA 0.399 4.744 4.350 -0.008 0.000 0.293 169 T C 0.932 175.626 174.700 -0.010 0.000 0.964 169 T CA -0.324 61.773 62.100 -0.005 0.000 1.085 169 T CB 0.978 69.849 68.868 0.005 0.000 0.921 169 T HN 0.779 nan 8.240 nan 0.000 0.502 170 S N 2.188 117.882 115.700 -0.010 0.000 2.568 170 S HA 0.272 4.737 4.470 -0.008 0.000 0.282 170 S C 1.031 175.634 174.600 0.004 0.000 1.338 170 S CA -0.192 57.999 58.200 -0.016 0.000 1.045 170 S CB 0.665 63.859 63.200 -0.010 0.000 0.873 170 S HN 0.908 nan 8.310 nan 0.000 0.516 171 S N 0.225 115.926 115.700 0.001 0.000 2.490 171 S HA 0.141 4.606 4.470 -0.008 0.000 0.280 171 S C -0.075 174.562 174.600 0.061 0.000 1.048 171 S CA -0.149 58.072 58.200 0.035 0.000 1.263 171 S CB -0.331 62.888 63.200 0.030 0.000 1.053 171 S HN 0.593 nan 8.310 nan 0.000 0.538 172 V N 3.659 123.584 119.914 0.018 0.000 2.498 172 V HA 0.424 4.539 4.120 -0.008 0.000 0.279 172 V C 0.855 177.004 176.094 0.092 0.000 1.048 172 V CA -0.349 61.981 62.300 0.049 0.000 0.967 172 V CB 0.727 32.507 31.823 -0.072 0.000 0.988 172 V HN 0.452 nan 8.190 nan 0.000 0.473 173 F N 4.617 124.560 119.950 -0.012 0.000 2.059 173 F HA 0.126 4.650 4.527 -0.006 0.000 0.289 173 F C 0.613 176.335 175.800 -0.130 0.000 1.128 173 F CA 0.920 58.864 58.000 -0.094 0.000 1.181 173 F CB 0.180 39.059 39.000 -0.202 0.000 1.012 173 F HN 0.439 nan 8.300 nan 0.000 0.473 174 Y N 1.166 121.409 120.300 -0.095 0.000 2.376 174 Y HA 0.447 4.991 4.550 -0.010 0.000 0.340 174 Y C -1.472 174.272 175.900 -0.259 0.000 0.965 174 Y CA -1.639 56.313 58.100 -0.247 0.000 1.078 174 Y CB 0.944 39.159 38.460 -0.408 0.000 1.193 174 Y HN 0.210 nan 8.280 nan 0.000 0.452 175 Y N 3.366 123.053 120.300 -1.021 0.000 2.581 175 Y HA 0.599 5.144 4.550 -0.009 0.000 0.337 175 Y C -2.020 173.449 175.900 -0.719 0.000 1.108 175 Y CA -1.752 55.859 58.100 -0.816 0.000 1.033 175 Y CB 1.428 39.696 38.460 -0.320 0.000 1.318 175 Y HN 0.631 nan 8.280 nan 0.000 0.459 176 K N 2.039 122.145 120.400 -0.490 0.000 2.292 176 K HA 0.791 5.106 4.320 -0.008 0.000 0.257 176 K C -1.561 174.884 176.600 -0.258 0.000 0.940 176 K CA -0.523 55.557 56.287 -0.345 0.000 0.811 176 K CB 1.737 34.194 32.500 -0.072 0.000 1.120 176 K HN 0.952 nan 8.250 nan 0.000 0.428 177 T N 1.668 116.004 114.554 -0.364 0.000 3.032 177 T HA 0.401 4.746 4.350 -0.008 0.000 0.312 177 T C -0.626 173.919 174.700 -0.257 0.000 1.078 177 T CA -0.799 60.892 62.100 -0.681 0.000 1.028 177 T CB 1.703 70.390 68.868 -0.301 0.000 1.091 177 T HN 0.689 nan 8.240 nan 0.000 0.457 178 G N 0.981 109.623 108.800 -0.264 0.000 2.389 178 G HA2 0.610 4.565 3.960 -0.008 0.000 0.317 178 G HA3 0.610 4.565 3.960 -0.008 0.000 0.317 178 G C -1.384 173.429 174.900 -0.145 0.000 1.137 178 G CA -0.319 44.636 45.100 -0.242 0.000 0.870 178 G HN 0.651 nan 8.290 nan 0.000 0.496 179 D N 0.323 120.611 120.400 -0.187 0.000 2.819 179 D HA 0.494 5.129 4.640 -0.008 0.000 0.232 179 D C -0.663 175.579 176.300 -0.096 0.000 1.160 179 D CA -0.580 53.384 54.000 -0.060 0.000 0.858 179 D CB 1.887 42.704 40.800 0.028 0.000 1.610 179 D HN 0.265 nan 8.370 nan 0.000 0.481 180 M N 4.364 123.960 119.600 -0.007 0.000 2.181 180 M HA 0.407 4.882 4.480 -0.008 0.000 0.323 180 M C -1.373 175.035 176.300 0.180 0.000 1.004 180 M CA -0.748 54.572 55.300 0.034 0.000 0.941 180 M CB 1.072 33.680 32.600 0.014 0.000 1.579 180 M HN 0.375 nan 8.290 nan 0.000 0.427 181 L N 7.039 128.337 121.223 0.124 0.000 2.371 181 L HA 0.313 4.649 4.340 -0.008 0.000 0.272 181 L C -1.736 175.218 176.870 0.141 0.000 1.124 181 L CA -1.654 53.250 54.840 0.107 0.000 0.816 181 L CB 0.968 43.053 42.059 0.045 0.000 1.129 181 L HN 0.551 nan 8.230 nan 0.000 0.448 182 P HA -0.146 nan 4.420 nan 0.000 0.219 182 P C 1.010 178.306 177.300 -0.007 0.000 1.150 182 P CA 0.798 63.822 63.100 -0.126 0.000 0.814 182 P CB 0.137 31.564 31.700 -0.454 0.000 0.787 183 E N -0.557 119.638 120.200 -0.008 0.000 2.285 183 E HA -0.094 4.251 4.350 -0.008 0.000 0.194 183 E C 0.246 176.870 176.600 0.039 0.000 0.997 183 E CA 1.003 57.410 56.400 0.011 0.000 0.845 183 E CB -0.477 29.223 29.700 0.000 0.000 0.782 183 E HN 0.201 nan 8.360 nan 0.000 0.491 184 D N 1.012 121.448 120.400 0.059 0.000 2.358 184 D HA 0.083 4.718 4.640 -0.008 0.000 0.253 184 D C -0.081 176.283 176.300 0.107 0.000 1.288 184 D CA -0.070 53.982 54.000 0.087 0.000 0.950 184 D CB 1.299 42.147 40.800 0.079 0.000 1.197 184 D HN 0.031 nan 8.370 nan 0.000 0.550 185 T N -0.949 113.665 114.554 0.101 0.000 3.086 185 T HA -0.013 4.332 4.350 -0.008 0.000 0.250 185 T C 1.608 176.323 174.700 0.025 0.000 1.074 185 T CA 0.414 62.566 62.100 0.087 0.000 0.988 185 T CB 0.052 68.989 68.868 0.114 0.000 0.988 185 T HN 0.288 nan 8.240 nan 0.000 0.530 186 T N -1.058 113.505 114.554 0.015 0.000 3.055 186 T HA 0.113 4.458 4.350 -0.008 0.000 0.265 186 T C 0.361 174.842 174.700 -0.365 0.000 1.111 186 T CA 0.335 62.350 62.100 -0.142 0.000 1.118 186 T CB -0.381 68.396 68.868 -0.153 0.000 0.909 186 T HN 0.579 nan 8.240 nan 0.000 0.501 187 H N -0.720 118.303 119.070 -0.079 0.000 2.771 187 H HA 0.738 5.289 4.556 -0.008 0.000 0.367 187 H C -1.154 174.053 175.328 -0.200 0.000 1.172 187 H CA -0.891 55.085 56.048 -0.120 0.000 1.186 187 H CB 2.011 31.728 29.762 -0.074 0.000 1.790 187 H HN -0.033 nan 8.280 nan 0.000 0.556 188 V N 2.057 121.884 119.914 -0.145 0.000 2.444 188 V HA 0.363 4.478 4.120 -0.008 0.000 0.294 188 V C -0.156 175.660 176.094 -0.465 0.000 1.022 188 V CA -0.819 61.256 62.300 -0.374 0.000 0.850 188 V CB 1.364 32.845 31.823 -0.570 0.000 0.992 188 V HN 0.624 nan 8.190 nan 0.000 0.426 189 R N 3.524 123.745 120.500 -0.466 0.000 2.298 189 R HA 0.401 4.736 4.340 -0.008 0.000 0.310 189 R C -1.303 174.570 176.300 -0.713 0.000 1.068 189 R CA 0.021 55.844 56.100 -0.461 0.000 0.957 189 R CB 0.915 31.106 30.300 -0.182 0.000 1.003 189 R HN 0.640 nan 8.270 nan 0.000 0.454 190 W N 3.229 124.157 121.300 -0.621 0.000 2.689 190 W HA 0.452 5.107 4.660 -0.008 0.000 0.340 190 W C -0.765 175.218 176.519 -0.894 0.000 1.060 190 W CA -0.523 56.415 57.345 -0.677 0.000 1.218 190 W CB 1.169 30.030 29.460 -0.998 0.000 1.410 190 W HN 0.343 nan 8.180 nan 0.000 0.528 191 F N 2.647 122.534 119.950 -0.106 0.000 2.539 191 F HA 0.452 4.974 4.527 -0.009 0.000 0.318 191 F C -0.363 175.347 175.800 -0.150 0.000 1.135 191 F CA -0.801 57.109 58.000 -0.150 0.000 0.915 191 F CB 1.231 40.108 39.000 -0.205 0.000 1.176 191 F HN -0.068 nan 8.300 nan 0.000 0.440 192 L N 4.506 125.779 121.223 0.083 0.000 2.360 192 L HA 0.390 4.726 4.340 -0.008 0.000 0.265 192 L C -0.636 176.261 176.870 0.044 0.000 1.066 192 L CA -0.505 54.385 54.840 0.084 0.000 0.929 192 L CB 0.019 42.205 42.059 0.212 0.000 1.306 192 L HN 0.462 nan 8.230 nan 0.000 0.434 193 N N 4.043 122.625 118.700 -0.196 0.000 2.415 193 N HA 0.398 5.133 4.740 -0.008 0.000 0.246 193 N C -0.462 175.023 175.510 -0.041 0.000 1.078 193 N CA 0.068 53.013 53.050 -0.176 0.000 0.942 193 N CB 0.993 39.229 38.487 -0.418 0.000 1.140 193 N HN 0.383 nan 8.380 nan 0.000 0.501 194 I N 1.386 122.006 120.570 0.083 0.000 2.412 194 I HA 0.187 4.352 4.170 -0.008 0.000 0.296 194 I C 0.636 176.629 176.117 -0.206 0.000 0.987 194 I CA -0.840 60.498 61.300 0.064 0.000 1.180 194 I CB 0.915 38.989 38.000 0.125 0.000 1.340 194 I HN 0.393 nan 8.210 nan 0.000 0.455 195 N N 4.418 122.623 118.700 -0.825 0.000 2.688 195 N HA -0.216 4.520 4.740 -0.008 0.000 0.258 195 N C 0.681 175.918 175.510 -0.455 0.000 1.016 195 N CA 0.386 52.734 53.050 -1.170 0.000 0.747 195 N CB -0.622 37.408 38.487 -0.762 0.000 0.895 195 N HN 0.672 nan 8.380 nan 0.000 0.543 196 N N 0.260 118.772 118.700 -0.313 0.000 2.205 196 N HA -0.151 4.584 4.740 -0.008 0.000 0.186 196 N C 0.356 175.818 175.510 -0.080 0.000 1.015 196 N CA 1.034 54.018 53.050 -0.110 0.000 0.862 196 N CB 0.069 38.548 38.487 -0.013 0.000 0.986 196 N HN 0.495 nan 8.380 nan 0.000 0.429 197 E N 1.029 121.173 120.200 -0.093 0.000 2.437 197 E HA 0.010 4.355 4.350 -0.008 0.000 0.195 197 E C -0.246 176.358 176.600 0.007 0.000 1.029 197 E CA -0.121 56.268 56.400 -0.017 0.000 0.948 197 E CB -0.226 29.488 29.700 0.023 0.000 1.082 197 E HN 0.426 nan 8.360 nan 0.000 0.456 198 K N 0.079 120.462 120.400 -0.028 0.000 3.602 198 K HA -0.185 4.130 4.320 -0.008 0.000 0.274 198 K C -0.184 176.449 176.600 0.056 0.000 0.864 198 K CA 0.438 56.741 56.287 0.027 0.000 0.682 198 K CB -2.164 30.387 32.500 0.085 0.000 1.576 198 K HN -0.133 nan 8.250 nan 0.000 0.447 199 S N 0.293 115.999 115.700 0.011 0.000 2.745 199 S HA 0.295 4.760 4.470 -0.008 0.000 0.292 199 S C -0.610 173.908 174.600 -0.136 0.000 1.133 199 S CA -0.928 57.275 58.200 0.005 0.000 0.998 199 S CB 0.485 63.771 63.200 0.142 0.000 1.087 199 S HN 0.370 nan 8.310 nan 0.000 0.551 200 Y N 1.963 122.082 120.300 -0.301 0.000 2.537 200 Y HA 0.275 4.820 4.550 -0.009 0.000 0.339 200 Y C -0.480 175.434 175.900 0.022 0.000 1.066 200 Y CA -0.018 57.903 58.100 -0.299 0.000 1.357 200 Y CB -0.012 38.314 38.460 -0.222 0.000 1.175 200 Y HN 0.224 nan 8.280 nan 0.000 0.525 201 V N 6.430 126.205 119.914 -0.233 0.000 2.383 201 V HA 0.072 4.188 4.120 -0.008 0.000 0.275 201 V C 0.725 176.760 176.094 -0.098 0.000 1.036 201 V CA 0.047 62.343 62.300 -0.007 0.000 0.889 201 V CB 1.287 33.180 31.823 0.118 0.000 0.985 201 V HN 0.916 nan 8.190 nan 0.000 0.459 202 S N 3.552 119.307 115.700 0.091 0.000 2.458 202 S HA 0.135 4.600 4.470 -0.008 0.000 0.223 202 S C 0.677 175.327 174.600 0.082 0.000 1.019 202 S CA 0.586 58.880 58.200 0.158 0.000 0.937 202 S CB -0.012 63.317 63.200 0.215 0.000 0.788 202 S HN 0.726 nan 8.310 nan 0.000 0.511 203 K N 1.082 121.515 120.400 0.054 0.000 2.464 203 K HA 0.280 4.595 4.320 -0.008 0.000 0.253 203 K C -1.779 174.853 176.600 0.053 0.000 0.933 203 K CA -0.696 55.618 56.287 0.046 0.000 0.801 203 K CB 1.254 33.777 32.500 0.037 0.000 1.271 203 K HN -0.052 nan 8.250 nan 0.000 0.430 204 D N 2.558 122.982 120.400 0.040 0.000 2.648 204 D HA -0.033 4.602 4.640 -0.008 0.000 0.229 204 D C -0.126 176.210 176.300 0.060 0.000 1.119 204 D CA 0.717 54.738 54.000 0.035 0.000 0.850 204 D CB 0.223 41.026 40.800 0.006 0.000 1.169 204 D HN 0.298 nan 8.370 nan 0.000 0.489 205 I N 2.186 122.793 120.570 0.063 0.000 2.496 205 I HA 0.136 4.301 4.170 -0.008 0.000 0.285 205 I C 0.443 176.591 176.117 0.051 0.000 1.080 205 I CA 0.240 61.597 61.300 0.095 0.000 1.404 205 I CB 0.645 38.694 38.000 0.081 0.000 1.403 205 I HN 0.136 nan 8.210 nan 0.000 0.539 206 T N 7.327 121.961 114.554 0.134 0.000 2.937 206 T HA 0.638 4.983 4.350 -0.008 0.000 0.297 206 T C -0.430 174.444 174.700 0.290 0.000 0.991 206 T CA -0.451 61.729 62.100 0.134 0.000 0.990 206 T CB 1.271 70.148 68.868 0.017 0.000 0.991 206 T HN 0.484 nan 8.240 nan 0.000 0.440 207 I N -0.330 120.331 120.570 0.150 0.000 2.499 207 I HA 0.673 4.838 4.170 -0.008 0.000 0.288 207 I C -0.786 175.436 176.117 0.174 0.000 1.048 207 I CA -1.032 60.352 61.300 0.140 0.000 1.062 207 I CB 1.864 39.812 38.000 -0.087 0.000 1.238 207 I HN 0.216 nan 8.210 nan 0.000 0.426 208 K N 4.348 124.913 120.400 0.275 0.000 2.185 208 K HA 0.388 4.703 4.320 -0.008 0.000 0.269 208 K C -1.196 175.480 176.600 0.127 0.000 0.987 208 K CA -0.670 55.732 56.287 0.192 0.000 0.865 208 K CB 1.642 34.306 32.500 0.274 0.000 1.090 208 K HN 0.644 nan 8.250 nan 0.000 0.450 209 D N 2.706 123.142 120.400 0.060 0.000 2.502 209 D HA 0.163 4.798 4.640 -0.008 0.000 0.249 209 D C -1.182 175.106 176.300 -0.019 0.000 1.092 209 D CA -0.536 53.481 54.000 0.028 0.000 0.839 209 D CB 1.554 42.357 40.800 0.004 0.000 1.264 209 D HN 0.298 nan 8.370 nan 0.000 0.511 210 Q N 2.995 122.780 119.800 -0.025 0.000 2.454 210 Q HA 0.409 4.744 4.340 -0.008 0.000 0.255 210 Q C -0.437 175.509 176.000 -0.090 0.000 1.034 210 Q CA -0.333 55.444 55.803 -0.044 0.000 0.736 210 Q CB 1.676 30.405 28.738 -0.015 0.000 1.210 210 Q HN 0.464 nan 8.270 nan 0.000 0.500 211 I N 2.870 123.373 120.570 -0.111 0.000 2.505 211 I HA 0.011 4.176 4.170 -0.008 0.000 0.287 211 I C 0.584 176.664 176.117 -0.062 0.000 1.104 211 I CA -0.209 61.008 61.300 -0.139 0.000 1.387 211 I CB 0.335 38.274 38.000 -0.102 0.000 1.404 211 I HN 0.333 nan 8.210 nan 0.000 0.528 212 Q N 4.394 124.165 119.800 -0.049 0.000 2.316 212 Q HA 0.349 4.684 4.340 -0.008 0.000 0.215 212 Q C 0.493 176.535 176.000 0.071 0.000 1.020 212 Q CA -0.405 55.407 55.803 0.014 0.000 0.970 212 Q CB 0.940 29.689 28.738 0.019 0.000 1.187 212 Q HN 0.777 nan 8.270 nan 0.000 0.546 213 G N -1.210 107.633 108.800 0.071 0.000 2.614 213 G HA2 0.335 4.291 3.960 -0.008 0.000 0.239 213 G HA3 0.335 4.291 3.960 -0.008 0.000 0.239 213 G C 0.646 175.641 174.900 0.159 0.000 1.240 213 G CA 0.363 45.518 45.100 0.091 0.000 0.842 213 G HN 0.774 nan 8.290 nan 0.000 0.584 214 G N -0.756 108.144 108.800 0.166 0.000 2.179 214 G HA2 -0.096 3.859 3.960 -0.008 0.000 0.220 214 G HA3 -0.096 3.859 3.960 -0.008 0.000 0.220 214 G C 0.183 175.251 174.900 0.280 0.000 0.990 214 G CA 0.817 46.072 45.100 0.260 0.000 0.646 214 G HN 1.464 nan 8.290 nan 0.000 0.517 215 Q N -1.580 118.328 119.800 0.181 0.000 2.685 215 Q HA 0.749 5.084 4.340 -0.008 0.000 0.301 215 Q C -1.491 174.561 176.000 0.086 0.000 0.924 215 Q CA -1.171 54.696 55.803 0.107 0.000 0.755 215 Q CB 1.333 30.134 28.738 0.104 0.000 1.470 215 Q HN 0.277 nan 8.270 nan 0.000 0.434 216 Q N 1.056 120.899 119.800 0.071 0.000 2.323 216 Q HA 0.456 4.791 4.340 -0.008 0.000 0.271 216 Q C -1.940 174.113 176.000 0.088 0.000 1.048 216 Q CA -0.734 55.107 55.803 0.063 0.000 0.792 216 Q CB 2.045 30.809 28.738 0.042 0.000 1.280 216 Q HN 0.706 nan 8.270 nan 0.000 0.441 217 L N 3.373 124.637 121.223 0.069 0.000 2.513 217 L HA 0.312 4.647 4.340 -0.008 0.000 0.272 217 L C -0.718 176.192 176.870 0.067 0.000 1.187 217 L CA 0.911 55.795 54.840 0.073 0.000 0.895 217 L CB 0.548 42.591 42.059 -0.027 0.000 1.147 217 L HN 0.640 nan 8.230 nan 0.000 0.483 218 D N 4.556 125.022 120.400 0.109 0.000 2.412 218 D HA 0.074 4.709 4.640 -0.008 0.000 0.224 218 D C 0.855 177.185 176.300 0.050 0.000 1.093 218 D CA -0.137 53.913 54.000 0.084 0.000 0.850 218 D CB 1.123 41.992 40.800 0.115 0.000 1.046 218 D HN 0.776 nan 8.370 nan 0.000 0.507 219 L N 3.068 124.299 121.223 0.013 0.000 2.201 219 L HA -0.120 4.215 4.340 -0.008 0.000 0.212 219 L C 1.889 178.759 176.870 -0.001 0.000 1.105 219 L CA 0.926 55.759 54.840 -0.012 0.000 0.775 219 L CB 0.162 42.207 42.059 -0.024 0.000 0.913 219 L HN 0.242 nan 8.230 nan 0.000 0.440 220 S N -1.185 114.521 115.700 0.010 0.000 2.423 220 S HA -0.129 4.336 4.470 -0.008 0.000 0.231 220 S C 1.679 176.283 174.600 0.007 0.000 1.014 220 S CA 1.485 59.689 58.200 0.007 0.000 0.965 220 S CB -0.356 62.849 63.200 0.009 0.000 0.785 220 S HN 0.714 nan 8.310 nan 0.000 0.495 221 T N -0.279 114.285 114.554 0.017 0.000 3.107 221 T HA 0.266 4.611 4.350 -0.008 0.000 0.249 221 T C 0.504 175.227 174.700 0.037 0.000 1.096 221 T CA -0.270 61.839 62.100 0.015 0.000 1.012 221 T CB -0.162 68.705 68.868 -0.001 0.000 0.977 221 T HN 0.118 nan 8.240 nan 0.000 0.527 222 L N 4.030 125.275 121.223 0.037 0.000 2.410 222 L HA 0.419 4.754 4.340 -0.008 0.000 0.273 222 L C -0.581 176.294 176.870 0.007 0.000 1.144 222 L CA 0.448 55.309 54.840 0.036 0.000 0.863 222 L CB -0.353 41.699 42.059 -0.013 0.000 1.140 222 L HN 0.685 nan 8.230 nan 0.000 0.463 223 N N 4.537 123.250 118.700 0.021 0.000 2.308 223 N HA 0.519 5.254 4.740 -0.008 0.000 0.283 223 N C -1.484 174.058 175.510 0.053 0.000 1.105 223 N CA -0.841 52.215 53.050 0.011 0.000 0.840 223 N CB 1.592 40.131 38.487 0.086 0.000 1.633 223 N HN 0.251 nan 8.380 nan 0.000 0.476 224 I N 1.165 121.757 120.570 0.036 0.000 2.378 224 I HA 0.372 4.537 4.170 -0.008 0.000 0.291 224 I C -0.561 175.741 176.117 0.310 0.000 0.992 224 I CA -0.496 60.852 61.300 0.079 0.000 1.154 224 I CB 1.011 38.912 38.000 -0.165 0.000 1.315 224 I HN 0.743 nan 8.210 nan 0.000 0.448 225 N N 6.197 125.086 118.700 0.314 0.000 2.626 225 N HA 0.356 5.091 4.740 -0.008 0.000 0.242 225 N C -1.072 174.544 175.510 0.177 0.000 1.005 225 N CA -0.290 52.962 53.050 0.337 0.000 0.905 225 N CB 0.988 39.621 38.487 0.244 0.000 1.128 225 N HN 0.314 nan 8.380 nan 0.000 0.512 226 V N 2.186 122.210 119.914 0.183 0.000 2.498 226 V HA 0.504 4.619 4.120 -0.008 0.000 0.279 226 V C 0.271 176.373 176.094 0.014 0.000 1.048 226 V CA -0.317 61.976 62.300 -0.013 0.000 0.967 226 V CB 1.291 33.133 31.823 0.030 0.000 0.988 226 V HN 0.576 nan 8.190 nan 0.000 0.473 227 T N 3.481 118.000 114.554 -0.059 0.000 2.937 227 T HA 0.780 5.125 4.350 -0.008 0.000 0.297 227 T C 0.386 175.082 174.700 -0.006 0.000 0.991 227 T CA 0.260 62.354 62.100 -0.010 0.000 0.990 227 T CB 1.508 70.370 68.868 -0.009 0.000 0.991 227 T HN 1.280 nan 8.240 nan 0.000 0.440 228 G N 2.280 111.101 108.800 0.034 0.000 2.451 228 G HA2 0.090 4.045 3.960 -0.008 0.000 0.083 228 G HA3 0.090 4.045 3.960 -0.008 0.000 0.083 228 G C 0.982 175.925 174.900 0.071 0.000 1.107 228 G CA 0.353 45.494 45.100 0.068 0.000 1.117 228 G HN 0.733 nan 8.290 nan 0.000 0.454 229 T N -1.717 112.907 114.554 0.115 0.000 2.896 229 T HA 0.083 4.428 4.350 -0.008 0.000 0.263 229 T C 1.309 175.949 174.700 -0.100 0.000 1.050 229 T CA 2.000 64.106 62.100 0.009 0.000 1.140 229 T CB -0.234 68.652 68.868 0.030 0.000 0.877 229 T HN 0.475 nan 8.240 nan 0.000 0.457 230 H N 2.339 121.494 119.070 0.142 0.000 2.533 230 H HA 0.490 5.041 4.556 -0.008 0.000 0.281 230 H C 0.094 175.551 175.328 0.215 0.000 1.238 230 H CA -0.522 55.640 56.048 0.191 0.000 1.024 230 H CB -0.312 29.660 29.762 0.351 0.000 1.604 230 H HN 0.383 nan 8.280 nan 0.000 0.531 231 S N 0.293 116.098 115.700 0.175 0.000 2.465 231 S HA 0.242 4.707 4.470 -0.008 0.000 0.280 231 S C 0.241 174.921 174.600 0.134 0.000 1.232 231 S CA -0.625 57.655 58.200 0.133 0.000 1.066 231 S CB 0.767 64.004 63.200 0.062 0.000 0.929 231 S HN 0.579 nan 8.310 nan 0.000 0.494 232 N N 0.885 119.688 118.700 0.171 0.000 2.961 232 N HA 0.390 5.125 4.740 -0.008 0.000 0.245 232 N C -2.371 173.181 175.510 0.070 0.000 1.404 232 N CA -0.689 52.389 53.050 0.047 0.000 0.880 232 N CB 1.157 39.593 38.487 -0.086 0.000 1.461 232 N HN 0.654 nan 8.380 nan 0.000 0.510 233 Y N 2.022 122.182 120.300 -0.233 0.000 2.338 233 Y HA 0.507 5.052 4.550 -0.009 0.000 0.328 233 Y C -1.681 174.084 175.900 -0.224 0.000 0.965 233 Y CA -0.662 57.365 58.100 -0.121 0.000 1.208 233 Y CB 0.300 38.733 38.460 -0.045 0.000 1.132 233 Y HN 0.475 nan 8.280 nan 0.000 0.469 234 Y N 3.971 124.136 120.300 -0.224 0.000 2.331 234 Y HA 0.607 5.152 4.550 -0.008 0.000 0.338 234 Y C 0.378 175.989 175.900 -0.481 0.000 0.976 234 Y CA -0.388 57.576 58.100 -0.227 0.000 1.137 234 Y CB 1.801 40.305 38.460 0.072 0.000 1.172 234 Y HN 0.577 nan 8.280 nan 0.000 0.478 235 S N 1.801 117.296 115.700 -0.341 0.000 2.570 235 S HA 0.726 5.192 4.470 -0.008 0.000 0.270 235 S C -0.571 173.964 174.600 -0.108 0.000 1.149 235 S CA -0.138 57.880 58.200 -0.304 0.000 0.837 235 S CB 1.483 64.361 63.200 -0.536 0.000 1.124 235 S HN 1.430 nan 8.310 nan 0.000 0.465 236 G N 2.543 111.312 108.800 -0.052 0.000 3.316 236 G HA2 0.030 3.985 3.960 -0.008 0.000 0.445 236 G HA3 0.030 3.985 3.960 -0.008 0.000 0.445 236 G C 0.144 175.042 174.900 -0.003 0.000 1.002 236 G CA 1.167 46.258 45.100 -0.015 0.000 0.818 236 G HN 1.446 nan 8.290 nan 0.000 0.404 237 Q N 0.403 120.203 119.800 -0.001 0.000 1.855 237 Q HA -0.395 3.941 4.340 -0.008 0.000 0.172 237 Q C 2.517 178.522 176.000 0.007 0.000 2.940 237 Q CA 4.346 60.150 55.803 0.003 0.000 0.189 237 Q CB -1.758 26.984 28.738 0.006 0.000 0.229 237 Q HN 2.095 nan 8.270 nan 0.000 0.360 238 S N -0.134 115.576 115.700 0.016 0.000 2.515 238 S HA 0.269 4.734 4.470 -0.008 0.000 0.231 238 S C 1.781 176.406 174.600 0.042 0.000 0.987 238 S CA 1.338 59.555 58.200 0.029 0.000 0.936 238 S CB -0.306 62.917 63.200 0.040 0.000 0.766 238 S HN 0.778 nan 8.310 nan 0.000 0.528 239 A N 2.544 125.385 122.820 0.035 0.000 1.909 239 A HA -0.189 4.126 4.320 -0.008 0.000 0.221 239 A C 2.031 179.645 177.584 0.050 0.000 1.223 239 A CA 2.231 54.298 52.037 0.050 0.000 0.658 239 A CB -1.032 17.966 19.000 -0.002 0.000 0.831 239 A HN 0.577 nan 8.150 nan 0.000 0.462 240 I N -0.558 120.021 120.570 0.015 0.000 2.202 240 I HA -0.175 3.990 4.170 -0.008 0.000 0.242 240 I C 2.591 178.733 176.117 0.041 0.000 1.091 240 I CA 2.013 63.320 61.300 0.013 0.000 1.368 240 I CB -0.736 37.252 38.000 -0.019 0.000 1.058 240 I HN 0.278 nan 8.210 nan 0.000 0.410 241 T N -0.220 114.349 114.554 0.024 0.000 2.821 241 T HA -0.134 4.211 4.350 -0.008 0.000 0.267 241 T C 1.503 176.209 174.700 0.010 0.000 1.046 241 T CA 1.444 63.552 62.100 0.013 0.000 1.139 241 T CB -0.315 68.558 68.868 0.009 0.000 0.871 241 T HN 0.255 nan 8.240 nan 0.000 0.454 242 D N 0.460 120.881 120.400 0.034 0.000 2.178 242 D HA 0.003 4.638 4.640 -0.008 0.000 0.202 242 D C 1.564 177.765 176.300 -0.165 0.000 0.974 242 D CA 0.505 54.527 54.000 0.038 0.000 0.841 242 D CB -0.359 40.561 40.800 0.199 0.000 0.953 242 D HN 0.329 nan 8.370 nan 0.000 0.478 243 F N 1.630 121.361 119.950 -0.366 0.000 2.163 243 F HA -0.053 4.469 4.527 -0.009 0.000 0.297 243 F C 2.032 177.716 175.800 -0.193 0.000 1.094 243 F CA 1.239 58.937 58.000 -0.503 0.000 1.290 243 F CB 0.052 38.837 39.000 -0.360 0.000 1.017 243 F HN -0.121 nan 8.300 nan 0.000 0.483 244 E N -0.170 119.971 120.200 -0.098 0.000 2.204 244 E HA -0.215 4.130 4.350 -0.008 0.000 0.194 244 E C 1.924 178.423 176.600 -0.168 0.000 0.989 244 E CA 0.964 57.280 56.400 -0.141 0.000 0.824 244 E CB -0.064 29.613 29.700 -0.038 0.000 0.756 244 E HN 0.216 nan 8.360 nan 0.000 0.477 245 K N 1.231 121.549 120.400 -0.137 0.000 2.031 245 K HA -0.036 4.279 4.320 -0.008 0.000 0.205 245 K C 1.847 178.351 176.600 -0.159 0.000 1.049 245 K CA 1.403 57.623 56.287 -0.112 0.000 0.939 245 K CB -0.217 32.250 32.500 -0.055 0.000 0.717 245 K HN 0.053 nan 8.250 nan 0.000 0.438 246 A N -0.608 122.086 122.820 -0.209 0.000 2.067 246 A HA 0.138 4.453 4.320 -0.008 0.000 0.217 246 A C 0.230 177.456 177.584 -0.596 0.000 1.156 246 A CA 0.486 52.350 52.037 -0.288 0.000 0.683 246 A CB -0.250 18.649 19.000 -0.169 0.000 0.808 246 A HN 0.248 nan 8.150 nan 0.000 0.455 247 F N 0.584 120.174 119.950 -0.601 0.000 2.307 247 F HA 0.360 4.882 4.527 -0.008 0.000 0.369 247 F C -2.621 172.760 175.800 -0.698 0.000 1.076 247 F CA -2.678 54.799 58.000 -0.871 0.000 1.149 247 F CB 1.256 39.575 39.000 -1.135 0.000 1.410 247 F HN -0.044 nan 8.300 nan 0.000 0.481 248 P HA 0.243 nan 4.420 nan 0.000 0.271 248 P C 0.867 178.050 177.300 -0.197 0.000 1.226 248 P CA 0.682 63.642 63.100 -0.234 0.000 0.765 248 P CB 1.142 32.775 31.700 -0.112 0.000 0.835 249 G N 2.189 110.912 108.800 -0.129 0.000 2.308 249 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.221 249 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.221 249 G C 0.371 175.210 174.900 -0.102 0.000 1.032 249 G CA 0.180 45.230 45.100 -0.083 0.000 0.623 249 G HN 0.792 nan 8.290 nan 0.000 0.506 250 S N 0.268 115.869 115.700 -0.165 0.000 2.576 250 S HA 0.621 5.086 4.470 -0.008 0.000 0.276 250 S C -0.219 174.339 174.600 -0.070 0.000 1.339 250 S CA 0.770 58.886 58.200 -0.141 0.000 1.039 250 S CB 2.030 65.069 63.200 -0.267 0.000 0.902 250 S HN 0.782 nan 8.310 nan 0.000 0.516 251 K N 2.235 122.622 120.400 -0.021 0.000 2.553 251 K HA 0.473 4.788 4.320 -0.008 0.000 0.250 251 K C -1.759 174.836 176.600 -0.009 0.000 0.953 251 K CA -0.548 55.732 56.287 -0.012 0.000 0.800 251 K CB 1.181 33.656 32.500 -0.041 0.000 1.243 251 K HN 0.803 nan 8.250 nan 0.000 0.435 252 I N 3.427 123.995 120.570 -0.003 0.000 2.330 252 I HA 0.228 4.393 4.170 -0.008 0.000 0.289 252 I C -0.341 175.743 176.117 -0.055 0.000 1.001 252 I CA -0.634 60.636 61.300 -0.049 0.000 1.193 252 I CB 1.955 39.907 38.000 -0.080 0.000 1.345 252 I HN 0.474 nan 8.210 nan 0.000 0.461 253 T N 5.840 120.355 114.554 -0.065 0.000 2.767 253 T HA 0.517 4.862 4.350 -0.008 0.000 0.284 253 T C -0.169 174.483 174.700 -0.079 0.000 0.973 253 T CA -0.511 61.551 62.100 -0.063 0.000 0.996 253 T CB 1.684 70.517 68.868 -0.058 0.000 0.927 253 T HN 0.205 nan 8.240 nan 0.000 0.456 254 V N 3.255 123.123 119.914 -0.076 0.000 2.482 254 V HA 0.367 4.482 4.120 -0.008 0.000 0.295 254 V C -0.703 175.349 176.094 -0.071 0.000 1.026 254 V CA -0.888 61.357 62.300 -0.091 0.000 0.856 254 V CB 1.873 33.635 31.823 -0.102 0.000 1.001 254 V HN 0.815 nan 8.190 nan 0.000 0.424 255 D N 3.622 123.979 120.400 -0.071 0.000 2.427 255 D HA 0.236 4.871 4.640 -0.008 0.000 0.226 255 D C 0.840 177.107 176.300 -0.055 0.000 1.076 255 D CA -0.147 53.821 54.000 -0.053 0.000 0.849 255 D CB 1.367 42.140 40.800 -0.044 0.000 1.052 255 D HN 0.450 nan 8.370 nan 0.000 0.515 256 N N 1.861 120.534 118.700 -0.045 0.000 2.106 256 N HA -0.170 4.566 4.740 -0.008 0.000 0.188 256 N C 1.610 177.105 175.510 -0.026 0.000 1.029 256 N CA 2.153 55.180 53.050 -0.039 0.000 0.848 256 N CB 0.095 38.566 38.487 -0.027 0.000 1.007 256 N HN 0.495 nan 8.380 nan 0.000 0.423 257 T N -2.310 112.233 114.554 -0.019 0.000 2.904 257 T HA -0.002 4.343 4.350 -0.008 0.000 0.267 257 T C 1.835 176.528 174.700 -0.012 0.000 1.059 257 T CA 0.910 63.003 62.100 -0.011 0.000 1.137 257 T CB -0.103 68.760 68.868 -0.008 0.000 0.879 257 T HN 0.137 nan 8.240 nan 0.000 0.467 258 K N 0.783 121.171 120.400 -0.020 0.000 2.400 258 K HA 0.079 4.394 4.320 -0.008 0.000 0.194 258 K C -0.210 176.374 176.600 -0.027 0.000 1.033 258 K CA 0.021 56.296 56.287 -0.019 0.000 1.021 258 K CB 0.089 32.576 32.500 -0.021 0.000 0.808 258 K HN 0.165 nan 8.250 nan 0.000 0.505 259 N N 1.638 120.315 118.700 -0.038 0.000 2.708 259 N HA -0.122 4.614 4.740 -0.008 0.000 0.255 259 N C -1.461 174.000 175.510 -0.081 0.000 1.046 259 N CA 1.281 54.296 53.050 -0.057 0.000 0.715 259 N CB -1.592 36.876 38.487 -0.032 0.000 0.895 259 N HN 0.125 nan 8.380 nan 0.000 0.545 260 T N 0.871 115.372 114.554 -0.088 0.000 2.881 260 T HA 0.646 4.992 4.350 -0.008 0.000 0.291 260 T C 0.588 175.220 174.700 -0.113 0.000 0.990 260 T CA -0.451 61.598 62.100 -0.085 0.000 0.976 260 T CB 1.687 70.525 68.868 -0.051 0.000 0.970 260 T HN 0.134 nan 8.240 nan 0.000 0.438 261 I N 2.899 123.388 120.570 -0.134 0.000 2.406 261 I HA 0.421 4.586 4.170 -0.008 0.000 0.290 261 I C -0.718 175.351 176.117 -0.081 0.000 0.999 261 I CA -0.819 60.392 61.300 -0.149 0.000 1.124 261 I CB 1.659 39.502 38.000 -0.262 0.000 1.289 261 I HN 0.470 nan 8.210 nan 0.000 0.441 262 D N 6.677 127.036 120.400 -0.069 0.000 2.462 262 D HA 0.359 4.994 4.640 -0.008 0.000 0.245 262 D C -0.661 175.607 176.300 -0.054 0.000 1.122 262 D CA -0.154 53.822 54.000 -0.040 0.000 0.864 262 D CB 2.560 43.336 40.800 -0.039 0.000 1.098 262 D HN 0.048 nan 8.370 nan 0.000 0.541 263 V N 2.018 121.905 119.914 -0.045 0.000 2.435 263 V HA 0.552 4.667 4.120 -0.008 0.000 0.290 263 V C 0.299 176.356 176.094 -0.063 0.000 1.030 263 V CA -0.338 61.920 62.300 -0.070 0.000 0.881 263 V CB 1.943 33.707 31.823 -0.099 0.000 0.983 263 V HN 0.458 nan 8.190 nan 0.000 0.445 264 T N 5.848 120.359 114.554 -0.071 0.000 2.881 264 T HA 0.727 5.072 4.350 -0.008 0.000 0.290 264 T C -0.588 174.051 174.700 -0.102 0.000 1.000 264 T CA -0.249 61.804 62.100 -0.078 0.000 0.978 264 T CB 1.443 70.264 68.868 -0.077 0.000 0.997 264 T HN 0.404 nan 8.240 nan 0.000 0.443 265 I N 4.025 124.515 120.570 -0.133 0.000 2.466 265 I HA 0.376 4.541 4.170 -0.008 0.000 0.289 265 I C -2.521 173.544 176.117 -0.087 0.000 1.026 265 I CA -2.758 58.419 61.300 -0.204 0.000 1.078 265 I CB 2.649 40.363 38.000 -0.477 0.000 1.249 265 I HN 0.329 nan 8.210 nan 0.000 0.429 266 P HA 0.040 nan 4.420 nan 0.000 0.270 266 P C -0.029 177.335 177.300 0.107 0.000 1.223 266 P CA -0.341 62.803 63.100 0.073 0.000 0.785 266 P CB 0.477 32.282 31.700 0.175 0.000 0.923 267 Q N 0.861 120.704 119.800 0.071 0.000 2.230 267 Q HA -0.043 4.292 4.340 -0.008 0.000 0.202 267 Q C 1.773 177.770 176.000 -0.006 0.000 0.963 267 Q CA 1.703 57.521 55.803 0.026 0.000 0.866 267 Q CB -1.071 27.664 28.738 -0.005 0.000 0.931 267 Q HN 0.531 nan 8.270 nan 0.000 0.452 268 G N -0.729 108.084 108.800 0.021 0.000 2.598 268 G HA2 -0.122 3.833 3.960 -0.008 0.000 0.215 268 G HA3 -0.122 3.833 3.960 -0.008 0.000 0.215 268 G C 0.414 175.170 174.900 -0.240 0.000 1.131 268 G CA 0.359 45.397 45.100 -0.103 0.000 0.785 268 G HN 0.421 nan 8.290 nan 0.000 0.539 269 Y N -0.573 119.756 120.300 0.049 0.000 2.483 269 Y HA 0.248 4.792 4.550 -0.009 0.000 0.258 269 Y C 2.716 178.814 175.900 0.331 0.000 1.083 269 Y CA 0.082 58.233 58.100 0.086 0.000 1.283 269 Y CB 0.256 38.825 38.460 0.182 0.000 1.178 269 Y HN 0.126 nan 8.280 nan 0.000 0.515 270 G N -0.238 108.785 108.800 0.372 0.000 2.421 270 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.217 270 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.217 270 G C 0.675 175.728 174.900 0.256 0.000 1.143 270 G CA 0.285 45.620 45.100 0.392 0.000 0.784 270 G HN 0.163 nan 8.290 nan 0.000 0.541 271 S N 0.440 116.187 115.700 0.079 0.000 2.516 271 S HA 0.288 4.753 4.470 -0.008 0.000 0.282 271 S C -0.180 174.483 174.600 0.105 0.000 1.286 271 S CA -0.293 57.832 58.200 -0.124 0.000 1.066 271 S CB -0.001 62.978 63.200 -0.368 0.000 0.884 271 S HN 0.450 nan 8.310 nan 0.000 0.491 272 Y N 0.342 120.733 120.300 0.151 0.000 3.929 272 Y HA -0.233 4.312 4.550 -0.007 0.000 0.225 272 Y C 0.194 176.163 175.900 0.115 0.000 1.200 272 Y CA 0.127 58.309 58.100 0.137 0.000 1.791 272 Y CB -2.264 36.282 38.460 0.142 0.000 1.561 272 Y HN 0.592 nan 8.280 nan 0.000 0.657 273 N N -0.199 118.602 118.700 0.168 0.000 2.264 273 N HA 0.496 5.232 4.740 -0.008 0.000 0.288 273 N C -0.859 174.606 175.510 -0.075 0.000 1.094 273 N CA -0.268 52.795 53.050 0.021 0.000 0.817 273 N CB 2.038 40.488 38.487 -0.061 0.000 1.604 273 N HN 0.067 nan 8.380 nan 0.000 0.473 274 S N 1.151 116.760 115.700 -0.151 0.000 2.512 274 S HA 0.468 4.933 4.470 -0.008 0.000 0.291 274 S C -0.513 174.008 174.600 -0.132 0.000 1.151 274 S CA -0.697 57.440 58.200 -0.105 0.000 1.120 274 S CB -0.722 62.442 63.200 -0.061 0.000 1.029 274 S HN 0.296 nan 8.310 nan 0.000 0.485 275 F N 2.337 122.287 119.950 -0.000 0.000 2.472 275 F HA 0.423 4.945 4.527 -0.008 0.000 0.364 275 F C 1.152 176.949 175.800 -0.005 0.000 1.090 275 F CA -0.014 57.990 58.000 0.006 0.000 1.188 275 F CB 1.093 40.080 39.000 -0.023 0.000 1.105 275 F HN 0.567 nan 8.300 nan 0.000 0.536 276 S N 5.558 121.357 115.700 0.164 0.000 2.669 276 S HA 0.607 5.072 4.470 -0.008 0.000 0.315 276 S C -0.620 174.063 174.600 0.139 0.000 1.106 276 S CA -0.604 57.679 58.200 0.138 0.000 1.107 276 S CB -0.018 63.259 63.200 0.128 0.000 0.990 276 S HN 0.467 nan 8.310 nan 0.000 0.471 277 I N 4.755 125.390 120.570 0.108 0.000 2.331 277 I HA 0.399 4.564 4.170 -0.008 0.000 0.292 277 I C 0.060 176.200 176.117 0.038 0.000 0.998 277 I CA -0.597 60.743 61.300 0.066 0.000 1.267 277 I CB 1.197 39.228 38.000 0.052 0.000 1.386 277 I HN 0.508 nan 8.210 nan 0.000 0.476 278 N N 6.615 125.301 118.700 -0.023 0.000 2.346 278 N HA 0.533 5.268 4.740 -0.008 0.000 0.289 278 N C -1.547 173.897 175.510 -0.109 0.000 1.027 278 N CA -0.543 52.313 53.050 -0.322 0.000 0.864 278 N CB 1.164 39.426 38.487 -0.375 0.000 1.370 278 N HN 0.462 nan 8.380 nan 0.000 0.481 279 Y N -0.268 119.883 120.300 -0.249 0.000 2.544 279 Y HA 0.598 5.143 4.550 -0.009 0.000 0.342 279 Y C -1.129 174.740 175.900 -0.052 0.000 1.062 279 Y CA -1.085 56.952 58.100 -0.105 0.000 1.023 279 Y CB 1.210 39.647 38.460 -0.038 0.000 1.308 279 Y HN 0.188 nan 8.280 nan 0.000 0.457 280 K N 1.557 122.025 120.400 0.112 0.000 2.156 280 K HA 0.659 4.974 4.320 -0.008 0.000 0.254 280 K C -1.034 175.716 176.600 0.250 0.000 0.950 280 K CA -0.989 55.342 56.287 0.074 0.000 0.849 280 K CB 2.026 34.515 32.500 -0.018 0.000 1.100 280 K HN 0.850 nan 8.250 nan 0.000 0.434 281 T N -0.972 113.723 114.554 0.236 0.000 2.815 281 T HA 0.261 4.606 4.350 -0.008 0.000 0.289 281 T C -0.442 174.317 174.700 0.099 0.000 1.000 281 T CA -1.002 61.242 62.100 0.240 0.000 0.958 281 T CB 1.087 70.174 68.868 0.365 0.000 0.944 281 T HN 0.421 nan 8.240 nan 0.000 0.442 282 K N 3.998 124.445 120.400 0.078 0.000 2.383 282 K HA 0.261 4.576 4.320 -0.008 0.000 0.286 282 K C -0.082 176.429 176.600 -0.149 0.000 1.051 282 K CA -0.561 55.635 56.287 -0.152 0.000 0.974 282 K CB 0.166 32.605 32.500 -0.102 0.000 0.968 282 K HN 0.650 nan 8.250 nan 0.000 0.475 283 I N 4.679 125.105 120.570 -0.240 0.000 2.587 283 I HA -0.072 4.093 4.170 -0.008 0.000 0.284 283 I C 1.432 177.522 176.117 -0.045 0.000 1.134 283 I CA 0.208 61.410 61.300 -0.163 0.000 1.410 283 I CB 0.910 38.788 38.000 -0.203 0.000 1.392 283 I HN 0.742 nan 8.210 nan 0.000 0.545 284 T N 0.577 115.152 114.554 0.035 0.000 3.069 284 T HA 0.154 4.499 4.350 -0.008 0.000 0.252 284 T C 0.455 175.203 174.700 0.079 0.000 1.053 284 T CA -0.258 61.869 62.100 0.046 0.000 0.964 284 T CB -0.209 68.687 68.868 0.047 0.000 1.005 284 T HN 0.498 nan 8.240 nan 0.000 0.532 285 N N 0.978 119.760 118.700 0.136 0.000 2.701 285 N HA 0.253 4.988 4.740 -0.008 0.000 0.258 285 N C -0.444 175.176 175.510 0.183 0.000 1.262 285 N CA -0.208 52.923 53.050 0.136 0.000 0.780 285 N CB 1.708 40.268 38.487 0.122 0.000 1.380 285 N HN -0.030 nan 8.380 nan 0.000 0.548 286 E N 0.707 120.985 120.200 0.130 0.000 2.526 286 E HA 0.054 4.400 4.350 -0.008 0.000 0.198 286 E C 0.388 177.041 176.600 0.088 0.000 1.091 286 E CA 0.745 57.226 56.400 0.135 0.000 0.880 286 E CB 0.214 29.966 29.700 0.087 0.000 0.873 286 E HN 0.594 nan 8.360 nan 0.000 0.527 287 Q N -0.696 119.139 119.800 0.058 0.000 2.247 287 Q HA 0.141 4.476 4.340 -0.008 0.000 0.211 287 Q C 0.025 176.012 176.000 -0.023 0.000 0.861 287 Q CA -0.153 55.662 55.803 0.020 0.000 0.949 287 Q CB 0.737 29.487 28.738 0.021 0.000 1.115 287 Q HN 0.162 nan 8.270 nan 0.000 0.507 288 Q N 0.700 120.463 119.800 -0.062 0.000 2.259 288 Q HA 0.111 4.446 4.340 -0.008 0.000 0.249 288 Q C 0.377 176.206 176.000 -0.285 0.000 0.914 288 Q CA -0.058 55.632 55.803 -0.189 0.000 0.904 288 Q CB 0.917 29.488 28.738 -0.279 0.000 1.213 288 Q HN 0.022 nan 8.270 nan 0.000 0.428 289 K N 1.523 121.776 120.400 -0.245 0.000 2.025 289 K HA -0.103 4.212 4.320 -0.008 0.000 0.207 289 K C 0.048 176.459 176.600 -0.315 0.000 1.049 289 K CA 1.452 57.619 56.287 -0.200 0.000 0.933 289 K CB 0.176 32.604 32.500 -0.120 0.000 0.714 289 K HN 0.688 nan 8.250 nan 0.000 0.438 290 E N -0.531 119.390 120.200 -0.465 0.000 2.413 290 E HA 0.323 4.668 4.350 -0.008 0.000 0.277 290 E C -1.282 174.966 176.600 -0.588 0.000 0.958 290 E CA -0.871 55.214 56.400 -0.525 0.000 0.779 290 E CB 1.179 30.590 29.700 -0.482 0.000 1.278 290 E HN -0.187 nan 8.360 nan 0.000 0.456 291 F N 0.691 120.656 119.950 0.025 0.000 2.444 291 F HA 0.435 4.957 4.527 -0.009 0.000 0.342 291 F C -0.284 175.694 175.800 0.297 0.000 1.121 291 F CA -0.865 57.241 58.000 0.177 0.000 0.997 291 F CB 1.950 41.105 39.000 0.259 0.000 1.130 291 F HN 0.214 nan 8.300 nan 0.000 0.454 292 V N 2.593 122.719 119.914 0.353 0.000 2.630 292 V HA 0.547 4.662 4.120 -0.008 0.000 0.305 292 V C -0.594 175.498 176.094 -0.005 0.000 1.046 292 V CA -0.795 61.619 62.300 0.190 0.000 0.934 292 V CB 1.905 33.770 31.823 0.070 0.000 1.003 292 V HN 0.746 nan 8.190 nan 0.000 0.451 293 N N 2.496 121.088 118.700 -0.180 0.000 2.542 293 N HA 0.327 5.062 4.740 -0.008 0.000 0.288 293 N C -1.522 173.887 175.510 -0.169 0.000 1.115 293 N CA -0.402 52.386 53.050 -0.435 0.000 0.924 293 N CB 1.681 39.352 38.487 -1.361 0.000 1.526 293 N HN 0.690 nan 8.380 nan 0.000 0.515 294 N N 0.622 119.270 118.700 -0.086 0.000 2.487 294 N HA 0.525 5.260 4.740 -0.008 0.000 0.292 294 N C -0.938 174.601 175.510 0.049 0.000 1.108 294 N CA -0.138 52.916 53.050 0.007 0.000 0.956 294 N CB 1.359 39.852 38.487 0.009 0.000 1.176 294 N HN 0.335 nan 8.380 nan 0.000 0.484 295 S N 0.684 116.459 115.700 0.125 0.000 2.543 295 S HA 0.360 4.826 4.470 -0.008 0.000 0.271 295 S C -1.187 173.539 174.600 0.210 0.000 1.148 295 S CA -0.711 57.603 58.200 0.191 0.000 0.914 295 S CB 1.710 65.088 63.200 0.298 0.000 1.096 295 S HN 0.379 nan 8.310 nan 0.000 0.471 296 Q N 1.277 121.150 119.800 0.121 0.000 2.306 296 Q HA 0.848 5.183 4.340 -0.008 0.000 0.265 296 Q C -0.700 175.201 176.000 -0.166 0.000 1.022 296 Q CA -0.496 55.260 55.803 -0.078 0.000 0.853 296 Q CB 1.884 30.457 28.738 -0.276 0.000 1.327 296 Q HN 0.776 nan 8.270 nan 0.000 0.449 297 A N 1.785 124.438 122.820 -0.279 0.000 2.355 297 A HA 0.766 5.081 4.320 -0.008 0.000 0.317 297 A C -1.563 175.785 177.584 -0.393 0.000 1.094 297 A CA -0.618 51.320 52.037 -0.166 0.000 0.764 297 A CB 1.171 20.278 19.000 0.179 0.000 1.230 297 A HN 0.679 nan 8.150 nan 0.000 0.448 298 W N 3.251 124.576 121.300 0.041 0.000 2.466 298 W HA 0.488 5.144 4.660 -0.008 0.000 0.303 298 W C -1.316 175.215 176.519 0.021 0.000 0.999 298 W CA -0.251 57.079 57.345 -0.025 0.000 1.437 298 W CB 1.155 30.596 29.460 -0.032 0.000 1.274 298 W HN 0.823 nan 8.180 nan 0.000 0.417 299 Y N -0.160 120.139 120.300 -0.001 0.000 2.625 299 Y HA 0.685 5.232 4.550 -0.005 0.000 0.338 299 Y C -1.419 174.345 175.900 -0.227 0.000 1.123 299 Y CA -1.577 56.430 58.100 -0.156 0.000 1.046 299 Y CB 1.765 40.007 38.460 -0.362 0.000 1.299 299 Y HN 0.269 nan 8.280 nan 0.000 0.464 300 Q N 1.515 121.256 119.800 -0.098 0.000 2.284 300 Q HA 0.318 4.653 4.340 -0.008 0.000 0.269 300 Q C -1.982 173.979 176.000 -0.065 0.000 1.026 300 Q CA -0.644 55.087 55.803 -0.121 0.000 0.831 300 Q CB 2.470 31.167 28.738 -0.068 0.000 1.322 300 Q HN 0.862 nan 8.270 nan 0.000 0.419 301 E N 2.379 122.558 120.200 -0.035 0.000 2.156 301 E HA 0.130 4.475 4.350 -0.008 0.000 0.279 301 E C -1.047 175.644 176.600 0.153 0.000 0.965 301 E CA -0.633 55.837 56.400 0.116 0.000 0.789 301 E CB 0.826 30.634 29.700 0.181 0.000 1.098 301 E HN 0.557 nan 8.360 nan 0.000 0.397 302 H N 3.220 122.390 119.070 0.168 0.000 3.026 302 H HA 0.076 4.628 4.556 -0.006 0.000 0.289 302 H C 0.820 176.214 175.328 0.111 0.000 1.022 302 H CA 2.013 58.156 56.048 0.159 0.000 1.477 302 H CB 0.606 30.520 29.762 0.254 0.000 1.510 302 H HN 0.922 nan 8.280 nan 0.000 0.535 303 G N 4.934 113.756 108.800 0.038 0.000 2.307 303 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.210 303 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.210 303 G C 0.235 175.158 174.900 0.039 0.000 1.005 303 G CA -0.231 44.916 45.100 0.078 0.000 0.634 303 G HN 0.504 nan 8.290 nan 0.000 0.496 304 K N 0.619 121.045 120.400 0.042 0.000 2.267 304 K HA 0.672 4.987 4.320 -0.008 0.000 0.236 304 K C -0.037 176.555 176.600 -0.013 0.000 1.030 304 K CA -0.786 55.521 56.287 0.034 0.000 0.930 304 K CB 1.346 33.893 32.500 0.078 0.000 1.182 304 K HN 0.189 nan 8.250 nan 0.000 0.474 305 E N 1.278 121.468 120.200 -0.017 0.000 2.349 305 E HA 0.029 4.374 4.350 -0.008 0.000 0.262 305 E C -0.733 175.807 176.600 -0.101 0.000 1.088 305 E CA 0.019 56.388 56.400 -0.051 0.000 0.899 305 E CB 0.726 30.403 29.700 -0.039 0.000 1.044 305 E HN 0.336 nan 8.360 nan 0.000 0.420 306 E N 1.113 121.244 120.200 -0.115 0.000 2.313 306 E HA 0.287 4.632 4.350 -0.008 0.000 0.276 306 E C -1.166 175.294 176.600 -0.232 0.000 1.031 306 E CA -0.553 55.749 56.400 -0.164 0.000 0.857 306 E CB 0.888 30.528 29.700 -0.100 0.000 1.040 306 E HN 0.205 nan 8.360 nan 0.000 0.408 307 V N 5.231 124.902 119.914 -0.405 0.000 2.417 307 V HA 0.313 4.428 4.120 -0.008 0.000 0.291 307 V C -0.480 175.409 176.094 -0.342 0.000 1.024 307 V CA -0.862 61.155 62.300 -0.471 0.000 0.861 307 V CB 1.563 32.820 31.823 -0.943 0.000 0.985 307 V HN 0.638 nan 8.190 nan 0.000 0.436 308 N N 3.853 122.396 118.700 -0.263 0.000 2.576 308 N HA 0.398 5.133 4.740 -0.008 0.000 0.269 308 N C 0.737 175.978 175.510 -0.448 0.000 1.058 308 N CA 0.324 53.247 53.050 -0.211 0.000 0.860 308 N CB 1.767 40.281 38.487 0.045 0.000 1.249 308 N HN 1.053 nan 8.380 nan 0.000 0.525 309 G N 1.445 109.506 108.800 -1.231 0.000 2.160 309 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.251 309 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.251 309 G C 0.200 174.748 174.900 -0.585 0.000 1.008 309 G CA 0.178 44.593 45.100 -1.141 0.000 0.724 309 G HN 0.537 nan 8.290 nan 0.000 0.514 310 K N 1.158 121.278 120.400 -0.467 0.000 2.339 310 K HA 0.436 4.751 4.320 -0.008 0.000 0.286 310 K C 1.019 177.424 176.600 -0.325 0.000 1.050 310 K CA 0.261 56.343 56.287 -0.342 0.000 0.956 310 K CB 0.265 32.577 32.500 -0.312 0.000 0.990 310 K HN 0.429 nan 8.250 nan 0.000 0.475 311 S N 3.975 119.486 115.700 -0.316 0.000 2.474 311 S HA 0.247 4.712 4.470 -0.008 0.000 0.276 311 S C -0.377 174.056 174.600 -0.279 0.000 1.227 311 S CA -0.610 57.481 58.200 -0.182 0.000 1.050 311 S CB 0.028 63.160 63.200 -0.113 0.000 0.939 311 S HN 0.448 nan 8.310 nan 0.000 0.490 312 F N 2.619 122.644 119.950 0.126 0.000 2.366 312 F HA 0.362 4.887 4.527 -0.003 0.000 0.328 312 F C 0.651 176.538 175.800 0.145 0.000 1.180 312 F CA -0.798 57.301 58.000 0.166 0.000 1.232 312 F CB 0.078 39.230 39.000 0.254 0.000 1.513 312 F HN 0.604 nan 8.300 nan 0.000 0.540 313 N N 0.668 119.490 118.700 0.203 0.000 2.530 313 N HA 0.301 5.036 4.740 -0.008 0.000 0.277 313 N C -0.956 174.703 175.510 0.247 0.000 1.168 313 N CA -0.453 52.700 53.050 0.173 0.000 0.979 313 N CB 0.850 39.386 38.487 0.082 0.000 1.141 313 N HN 0.456 nan 8.380 nan 0.000 0.459 314 H N -0.511 118.647 119.070 0.148 0.000 2.894 314 H HA 0.348 4.899 4.556 -0.009 0.000 0.367 314 H C -1.277 174.216 175.328 0.275 0.000 1.144 314 H CA -0.650 55.532 56.048 0.222 0.000 1.180 314 H CB 1.444 31.386 29.762 0.299 0.000 1.758 314 H HN 0.558 nan 8.280 nan 0.000 0.541 315 T N 1.644 116.119 114.554 -0.132 0.000 2.841 315 T HA 0.539 4.884 4.350 -0.008 0.000 0.283 315 T C -1.139 173.584 174.700 0.038 0.000 1.000 315 T CA -0.878 61.250 62.100 0.046 0.000 0.977 315 T CB 1.350 70.154 68.868 -0.106 0.000 0.979 315 T HN 0.373 nan 8.240 nan 0.000 0.446 316 V N 3.015 123.049 119.914 0.200 0.000 2.495 316 V HA 0.478 4.593 4.120 -0.008 0.000 0.298 316 V C -1.074 175.069 176.094 0.082 0.000 1.031 316 V CA -0.687 61.702 62.300 0.147 0.000 0.871 316 V CB 1.129 32.966 31.823 0.023 0.000 0.988 316 V HN 1.059 nan 8.190 nan 0.000 0.432 317 H N 4.288 123.392 119.070 0.057 0.000 2.582 317 H HA 0.375 4.926 4.556 -0.009 0.000 0.345 317 H C 0.341 175.684 175.328 0.024 0.000 1.104 317 H CA 0.254 56.304 56.048 0.003 0.000 1.390 317 H CB 0.615 30.353 29.762 -0.040 0.000 1.461 317 H HN 0.770 nan 8.280 nan 0.000 0.551 318 N N 1.003 119.754 118.700 0.086 0.000 2.381 318 N HA 0.066 4.801 4.740 -0.008 0.000 0.254 318 N C -0.655 174.871 175.510 0.026 0.000 1.264 318 N CA -0.456 52.664 53.050 0.117 0.000 0.942 318 N CB 0.523 39.030 38.487 0.033 0.000 1.190 318 N HN 0.352 nan 8.380 nan 0.000 0.495 319 I N 2.239 122.815 120.570 0.011 0.000 2.396 319 I HA 0.113 4.279 4.170 -0.008 0.000 0.289 319 I C -0.179 175.949 176.117 0.018 0.000 1.056 319 I CA -0.230 61.046 61.300 -0.040 0.000 1.365 319 I CB -0.491 37.500 38.000 -0.015 0.000 1.407 319 I HN 0.373 nan 8.210 nan 0.000 0.509 320 N N 6.394 125.102 118.700 0.013 0.000 2.420 320 N HA 0.558 5.293 4.740 -0.008 0.000 0.249 320 N C -0.410 175.151 175.510 0.086 0.000 1.033 320 N CA -0.197 52.877 53.050 0.041 0.000 0.944 320 N CB 1.782 40.280 38.487 0.019 0.000 1.113 320 N HN 0.711 nan 8.380 nan 0.000 0.502 321 A N 2.947 125.831 122.820 0.107 0.000 2.429 321 A HA 0.528 4.843 4.320 -0.008 0.000 0.289 321 A C -0.867 176.799 177.584 0.137 0.000 1.043 321 A CA -0.850 51.281 52.037 0.156 0.000 0.722 321 A CB 1.213 20.327 19.000 0.191 0.000 1.243 321 A HN 0.589 nan 8.150 nan 0.000 0.415 322 N N 0.730 119.531 118.700 0.168 0.000 2.260 322 N HA 0.642 5.377 4.740 -0.008 0.000 0.293 322 N C -1.029 174.550 175.510 0.115 0.000 1.058 322 N CA -0.324 52.813 53.050 0.145 0.000 0.824 322 N CB 2.431 41.028 38.487 0.183 0.000 1.551 322 N HN 0.836 nan 8.380 nan 0.000 0.475 323 A N 1.264 124.061 122.820 -0.038 0.000 2.323 323 A HA 0.700 5.015 4.320 -0.008 0.000 0.305 323 A C 0.086 177.419 177.584 -0.418 0.000 1.275 323 A CA -0.610 51.297 52.037 -0.216 0.000 0.804 323 A CB 0.712 19.667 19.000 -0.075 0.000 1.152 323 A HN 0.588 nan 8.150 nan 0.000 0.487 324 G N 0.683 108.835 108.800 -1.080 0.000 2.400 324 G HA2 0.603 4.558 3.960 -0.008 0.000 0.333 324 G HA3 0.603 4.558 3.960 -0.008 0.000 0.333 324 G C -0.858 173.738 174.900 -0.507 0.000 1.143 324 G CA -0.501 44.112 45.100 -0.812 0.000 0.914 324 G HN 0.991 nan 8.290 nan 0.000 0.480 325 I N 0.652 121.120 120.570 -0.170 0.000 2.531 325 I HA 0.335 4.500 4.170 -0.008 0.000 0.283 325 I C -0.863 175.250 176.117 -0.007 0.000 1.083 325 I CA -0.518 60.757 61.300 -0.041 0.000 1.071 325 I CB 1.500 39.579 38.000 0.131 0.000 1.210 325 I HN 0.450 nan 8.210 nan 0.000 0.450 326 E N 6.037 126.225 120.200 -0.020 0.000 2.055 326 E HA 0.573 4.918 4.350 -0.008 0.000 0.274 326 E C -0.222 176.376 176.600 -0.003 0.000 0.949 326 E CA -0.528 55.874 56.400 0.003 0.000 0.775 326 E CB 1.740 31.451 29.700 0.017 0.000 1.097 326 E HN 0.718 nan 8.360 nan 0.000 0.404 327 G N 1.845 110.652 108.800 0.012 0.000 2.612 327 G HA2 0.418 4.373 3.960 -0.008 0.000 0.298 327 G HA3 0.418 4.373 3.960 -0.008 0.000 0.298 327 G C -0.569 174.339 174.900 0.013 0.000 1.336 327 G CA -0.503 44.604 45.100 0.012 0.000 0.953 327 G HN 0.273 nan 8.290 nan 0.000 0.482 328 T N 0.565 115.124 114.554 0.009 0.000 2.882 328 T HA 0.453 4.798 4.350 -0.008 0.000 0.287 328 T C 0.754 175.459 174.700 0.009 0.000 0.992 328 T CA -0.376 61.728 62.100 0.008 0.000 1.076 328 T CB 2.101 70.972 68.868 0.005 0.000 0.961 328 T HN 0.523 nan 8.240 nan 0.000 0.490 329 V N 0.000 119.919 119.914 0.009 0.000 2.409 329 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 329 V CA 0.000 62.305 62.300 0.009 0.000 1.235 329 V CB 0.000 31.829 31.823 0.009 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556