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 1yzl_1_A DATA FIRST_RESID 4 DATA SEQUENCE KSSLFKIILL GDGGVGKSSL MNRYVTNKFD SQLFHTIGVE FLNKDLEVDG DATA SEQUENCE HFVTMQIWDT AGQERFRSLR TPFYRGSDCC LLTFSVDDSQ SFQNLSNWKK DATA SEQUENCE EFIYYADVKE PESFPFVILG NKTDIKERQV STEEAQAWCK DNGDYPYFET DATA SEQUENCE SAKDSTNVAA AFEEAVRRIL AT 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.646 176.600 0.076 0.000 0.988 4 K CA 0.000 56.295 56.287 0.014 0.000 0.838 4 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 5 S N 0.682 116.444 115.700 0.103 0.000 2.640 5 S HA 0.133 4.603 4.470 -0.000 0.000 0.262 5 S C 1.170 175.902 174.600 0.220 0.000 1.232 5 S CA 0.104 58.382 58.200 0.129 0.000 0.988 5 S CB 0.891 64.155 63.200 0.106 0.000 1.034 5 S HN 0.932 nan 8.310 nan 0.000 0.569 6 S N -0.555 115.256 115.700 0.184 0.000 2.453 6 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 6 S C 0.580 175.265 174.600 0.142 0.000 1.005 6 S CA 0.034 58.337 58.200 0.172 0.000 0.949 6 S CB -0.743 62.500 63.200 0.072 0.000 0.774 6 S HN 0.613 nan 8.310 nan 0.000 0.510 7 L N 2.804 124.134 121.223 0.178 0.000 2.363 7 L HA 0.401 4.741 4.340 -0.000 0.000 0.286 7 L C -0.823 176.256 176.870 0.348 0.000 1.106 7 L CA -0.728 54.213 54.840 0.169 0.000 0.859 7 L CB -0.848 41.288 42.059 0.127 0.000 1.223 7 L HN 0.228 nan 8.230 nan 0.000 0.446 8 F N 4.883 124.856 119.950 0.040 0.000 2.466 8 F HA 0.153 4.680 4.527 -0.000 0.000 0.363 8 F C 0.911 176.767 175.800 0.094 0.000 1.109 8 F CA -0.671 57.359 58.000 0.049 0.000 1.161 8 F CB 0.470 39.488 39.000 0.031 0.000 1.117 8 F HN 0.432 nan 8.300 nan 0.000 0.539 9 K N 6.087 126.626 120.400 0.232 0.000 2.262 9 K HA 0.465 4.784 4.320 -0.000 0.000 0.282 9 K C -0.949 175.753 176.600 0.171 0.000 1.066 9 K CA -0.339 56.078 56.287 0.217 0.000 0.901 9 K CB 0.594 33.152 32.500 0.097 0.000 1.089 9 K HN 0.617 nan 8.250 nan 0.000 0.476 10 I N 6.381 127.102 120.570 0.251 0.000 2.389 10 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 10 I C -0.376 175.880 176.117 0.231 0.000 0.999 10 I CA -0.824 60.584 61.300 0.179 0.000 1.129 10 I CB 1.570 39.701 38.000 0.218 0.000 1.288 10 I HN 0.595 nan 8.210 nan 0.000 0.444 11 I N 7.095 127.733 120.570 0.113 0.000 2.441 11 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 11 I C -1.104 175.027 176.117 0.023 0.000 0.994 11 I CA -0.695 60.691 61.300 0.143 0.000 1.144 11 I CB 1.530 39.597 38.000 0.112 0.000 1.314 11 I HN 0.460 nan 8.210 nan 0.000 0.445 12 L N 7.961 129.228 121.223 0.074 0.000 2.272 12 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 12 L C -0.792 176.030 176.870 -0.079 0.000 1.032 12 L CA -0.228 54.601 54.840 -0.018 0.000 0.810 12 L CB 1.157 43.240 42.059 0.041 0.000 1.205 12 L HN 0.458 nan 8.230 nan 0.000 0.422 13 L N 2.827 123.916 121.223 -0.223 0.000 2.354 13 L HA 0.987 5.327 4.340 -0.000 0.000 0.264 13 L C 0.111 176.498 176.870 -0.806 0.000 1.008 13 L CA -0.681 53.871 54.840 -0.481 0.000 0.819 13 L CB 2.223 44.050 42.059 -0.385 0.000 1.339 13 L HN 0.728 nan 8.230 nan 0.000 0.420 14 G N 0.575 108.490 108.800 -1.475 0.000 2.347 14 G HA2 0.126 4.086 3.960 -0.000 0.000 0.303 14 G HA3 0.126 4.086 3.960 -0.000 0.000 0.303 14 G C -1.931 172.709 174.900 -0.433 0.000 1.481 14 G CA -0.927 43.474 45.100 -1.165 0.000 0.914 14 G HN 0.427 nan 8.290 nan 0.000 0.638 15 D N -0.187 120.326 120.400 0.188 0.000 2.390 15 D HA 0.430 5.070 4.640 -0.000 0.000 0.236 15 D C 1.349 177.813 176.300 0.274 0.000 1.189 15 D CA 1.293 55.554 54.000 0.434 0.000 0.887 15 D CB 0.533 41.555 40.800 0.371 0.000 1.198 15 D HN 0.757 nan 8.370 nan 0.000 0.444 16 G N -0.634 108.348 108.800 0.304 0.000 2.353 16 G HA2 0.375 4.335 3.960 -0.000 0.000 0.239 16 G HA3 0.375 4.335 3.960 -0.000 0.000 0.239 16 G C 1.078 176.147 174.900 0.281 0.000 1.295 16 G CA 0.036 45.319 45.100 0.305 0.000 0.884 16 G HN 0.783 nan 8.290 nan 0.000 0.537 17 G N 0.090 109.042 108.800 0.254 0.000 2.195 17 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 17 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 17 G C 1.357 176.328 174.900 0.118 0.000 0.984 17 G CA 0.851 46.052 45.100 0.167 0.000 0.633 17 G HN 1.951 nan 8.290 nan 0.000 0.525 18 V N -1.949 118.034 119.914 0.115 0.000 2.809 18 V HA 0.494 4.614 4.120 -0.000 0.000 0.256 18 V C 1.929 178.049 176.094 0.044 0.000 1.080 18 V CA 2.002 64.349 62.300 0.080 0.000 1.102 18 V CB -0.226 31.640 31.823 0.072 0.000 0.705 18 V HN 2.309 nan 8.190 nan 0.000 0.475 19 G N -0.109 108.722 108.800 0.052 0.000 2.147 19 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.128 19 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.128 19 G C 0.472 175.402 174.900 0.049 0.000 1.026 19 G CA 0.223 45.357 45.100 0.056 0.000 0.693 19 G HN 0.468 nan 8.290 nan 0.000 0.499 20 K N 0.572 120.995 120.400 0.038 0.000 2.002 20 K HA -0.046 4.274 4.320 -0.000 0.000 0.209 20 K C 2.627 179.270 176.600 0.072 0.000 1.048 20 K CA 1.771 58.083 56.287 0.042 0.000 0.930 20 K CB -0.254 32.261 32.500 0.026 0.000 0.714 20 K HN 0.292 nan 8.250 nan 0.000 0.438 21 S N 0.999 116.734 115.700 0.058 0.000 2.370 21 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 21 S C 2.144 176.768 174.600 0.040 0.000 1.033 21 S CA 1.541 59.765 58.200 0.040 0.000 1.011 21 S CB -0.232 62.974 63.200 0.010 0.000 0.852 21 S HN 0.223 nan 8.310 nan 0.000 0.457 22 S N 1.849 117.579 115.700 0.049 0.000 2.368 22 S HA 0.004 4.473 4.470 -0.000 0.000 0.225 22 S C 1.826 176.512 174.600 0.143 0.000 1.030 22 S CA 0.944 59.203 58.200 0.098 0.000 0.999 22 S CB -0.473 62.840 63.200 0.188 0.000 0.844 22 S HN 0.339 nan 8.310 nan 0.000 0.459 23 L N 0.893 122.198 121.223 0.138 0.000 2.017 23 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 23 L C 2.614 179.622 176.870 0.229 0.000 1.073 23 L CA 1.439 56.390 54.840 0.184 0.000 0.745 23 L CB -0.434 41.721 42.059 0.161 0.000 0.894 23 L HN 0.365 nan 8.230 nan 0.000 0.432 24 M N -0.164 119.552 119.600 0.193 0.000 2.086 24 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 24 M C 1.980 178.293 176.300 0.021 0.000 1.067 24 M CA 1.844 57.210 55.300 0.110 0.000 1.116 24 M CB -0.163 32.498 32.600 0.103 0.000 1.348 24 M HN 0.245 nan 8.290 nan 0.000 0.407 25 N N 0.388 119.104 118.700 0.027 0.000 2.166 25 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 25 N C 1.733 177.250 175.510 0.010 0.000 1.019 25 N CA 1.307 54.352 53.050 -0.007 0.000 0.856 25 N CB -0.606 37.869 38.487 -0.020 0.000 0.993 25 N HN 0.333 nan 8.380 nan 0.000 0.426 26 R N 0.247 120.789 120.500 0.070 0.000 2.073 26 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 26 R C 2.029 178.362 176.300 0.055 0.000 1.134 26 R CA 1.167 57.315 56.100 0.080 0.000 0.952 26 R CB -1.131 29.240 30.300 0.119 0.000 0.850 26 R HN 0.262 nan 8.270 nan 0.000 0.433 27 Y N -0.076 120.146 120.300 -0.130 0.000 2.200 27 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 27 Y C 1.940 177.696 175.900 -0.240 0.000 1.137 27 Y CA 1.684 59.631 58.100 -0.254 0.000 1.163 27 Y CB -0.260 37.816 38.460 -0.641 0.000 0.988 27 Y HN -0.059 nan 8.280 nan 0.000 0.518 28 V N -0.750 119.005 119.914 -0.265 0.000 2.346 28 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 28 V C 2.113 178.076 176.094 -0.219 0.000 1.037 28 V CA 2.344 64.460 62.300 -0.307 0.000 1.029 28 V CB -0.892 30.810 31.823 -0.202 0.000 0.663 28 V HN 0.605 nan 8.190 nan 0.000 0.454 29 T N -4.159 110.312 114.554 -0.140 0.000 3.010 29 T HA 0.169 4.519 4.350 -0.000 0.000 0.257 29 T C 0.842 175.497 174.700 -0.074 0.000 1.020 29 T CA 0.414 62.452 62.100 -0.103 0.000 0.938 29 T CB -0.337 68.483 68.868 -0.081 0.000 1.049 29 T HN 0.338 nan 8.240 nan 0.000 0.522 30 N N 1.265 119.928 118.700 -0.062 0.000 2.725 30 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 30 N C -0.955 174.556 175.510 0.002 0.000 1.031 30 N CA 0.766 53.801 53.050 -0.026 0.000 0.720 30 N CB -1.203 37.261 38.487 -0.040 0.000 0.930 30 N HN 0.696 nan 8.380 nan 0.000 0.543 31 K N -0.085 120.326 120.400 0.019 0.000 2.395 31 K HA 0.636 4.956 4.320 -0.000 0.000 0.247 31 K C -1.047 175.629 176.600 0.127 0.000 0.973 31 K CA -0.786 55.526 56.287 0.043 0.000 0.828 31 K CB 1.635 34.130 32.500 -0.008 0.000 1.272 31 K HN 0.080 nan 8.250 nan 0.000 0.439 32 F N 1.014 120.938 119.950 -0.044 0.000 2.578 32 F HA 0.355 4.882 4.527 -0.000 0.000 0.311 32 F C -1.567 174.199 175.800 -0.058 0.000 1.094 32 F CA -0.708 57.264 58.000 -0.046 0.000 0.923 32 F CB 1.901 40.880 39.000 -0.036 0.000 1.230 32 F HN 0.380 nan 8.300 nan 0.000 0.450 33 D N 2.324 122.118 120.400 -1.008 0.000 2.620 33 D HA 0.185 4.825 4.640 -0.000 0.000 0.252 33 D C 0.359 176.029 176.300 -1.050 0.000 1.207 33 D CA -0.018 53.529 54.000 -0.754 0.000 0.884 33 D CB 2.101 42.622 40.800 -0.465 0.000 1.262 33 D HN 0.577 nan 8.370 nan 0.000 0.552 34 S N 2.787 118.097 115.700 -0.649 0.000 2.515 34 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 34 S C 0.882 175.311 174.600 -0.286 0.000 0.987 34 S CA 0.599 58.585 58.200 -0.356 0.000 0.936 34 S CB 0.134 63.306 63.200 -0.047 0.000 0.766 34 S HN 0.452 nan 8.310 nan 0.000 0.528 35 Q N 0.731 120.320 119.800 -0.352 0.000 2.157 35 Q HA 0.423 4.763 4.340 -0.000 0.000 0.229 35 Q C -0.187 175.458 176.000 -0.591 0.000 0.827 35 Q CA -0.183 55.400 55.803 -0.368 0.000 1.055 35 Q CB 0.298 28.845 28.738 -0.318 0.000 1.157 35 Q HN 0.528 nan 8.270 nan 0.000 0.482 36 L N 1.306 122.227 121.223 -0.503 0.000 2.514 36 L HA 0.053 4.393 4.340 -0.000 0.000 0.280 36 L C 0.017 176.609 176.870 -0.462 0.000 1.223 36 L CA 0.480 55.025 54.840 -0.492 0.000 0.864 36 L CB 0.094 41.966 42.059 -0.311 0.000 1.118 36 L HN 0.024 nan 8.230 nan 0.000 0.494 37 F N 0.944 120.824 119.950 -0.117 0.000 2.408 37 F HA 0.340 4.867 4.527 0.000 0.000 0.325 37 F C 0.929 176.677 175.800 -0.087 0.000 1.082 37 F CA -0.838 57.099 58.000 -0.105 0.000 1.032 37 F CB 0.268 39.249 39.000 -0.031 0.000 1.259 37 F HN 0.323 nan 8.300 nan 0.000 0.503 38 H N 0.443 119.675 119.070 0.270 0.000 2.972 38 H HA 0.049 4.605 4.556 0.000 0.000 0.343 38 H C -0.055 175.359 175.328 0.144 0.000 1.054 38 H CA 0.409 56.576 56.048 0.198 0.000 1.412 38 H CB 0.426 30.329 29.762 0.235 0.000 1.385 38 H HN 0.429 nan 8.280 nan 0.000 0.600 39 T N 4.355 119.053 114.554 0.240 0.000 2.897 39 T HA 0.198 4.548 4.350 -0.000 0.000 0.294 39 T C 1.726 176.411 174.700 -0.026 0.000 1.004 39 T CA -0.263 61.897 62.100 0.100 0.000 1.106 39 T CB 0.781 69.709 68.868 0.100 0.000 0.949 39 T HN 0.421 nan 8.240 nan 0.000 0.520 40 I N 1.116 121.549 120.570 -0.229 0.000 4.728 40 I HA 0.348 4.518 4.170 -0.000 0.000 0.233 40 I C 1.718 177.602 176.117 -0.388 0.000 1.004 40 I CA -0.363 60.520 61.300 -0.694 0.000 1.677 40 I CB -0.394 37.237 38.000 -0.616 0.000 1.509 40 I HN 0.676 nan 8.210 nan 0.000 0.463 41 G N 1.183 109.855 108.800 -0.213 0.000 2.572 41 G HA2 0.417 4.377 3.960 -0.000 0.000 0.261 41 G HA3 0.417 4.377 3.960 -0.000 0.000 0.261 41 G C -0.172 174.726 174.900 -0.003 0.000 1.197 41 G CA -0.295 44.770 45.100 -0.058 0.000 0.870 41 G HN 0.259 nan 8.290 nan 0.000 0.548 42 V N -1.345 118.611 119.914 0.071 0.000 2.963 42 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 42 V C -0.232 175.838 176.094 -0.039 0.000 1.077 42 V CA -0.453 61.907 62.300 0.100 0.000 1.124 42 V CB 1.156 33.119 31.823 0.233 0.000 0.987 42 V HN 0.637 nan 8.190 nan 0.000 0.487 43 E N 2.812 122.978 120.200 -0.056 0.000 2.317 43 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 43 E C -1.102 175.331 176.600 -0.279 0.000 0.885 43 E CA -0.234 56.020 56.400 -0.244 0.000 0.760 43 E CB 2.446 32.032 29.700 -0.190 0.000 1.227 43 E HN 0.791 nan 8.360 nan 0.000 0.434 44 F N -0.133 119.503 119.950 -0.523 0.000 2.588 44 F HA 0.766 5.293 4.527 -0.000 0.000 0.314 44 F C -1.247 174.319 175.800 -0.390 0.000 1.069 44 F CA -1.119 56.486 58.000 -0.659 0.000 0.931 44 F CB 1.272 39.395 39.000 -1.462 0.000 1.260 44 F HN 0.224 nan 8.300 nan 0.000 0.465 45 L N 2.502 123.677 121.223 -0.080 0.000 2.445 45 L HA 0.448 4.788 4.340 -0.000 0.000 0.262 45 L C -1.060 175.814 176.870 0.006 0.000 0.974 45 L CA -1.001 53.795 54.840 -0.072 0.000 0.822 45 L CB 2.343 44.340 42.059 -0.104 0.000 1.339 45 L HN 0.630 nan 8.230 nan 0.000 0.409 46 N N 2.223 120.926 118.700 0.004 0.000 2.524 46 N HA 0.436 5.176 4.740 -0.000 0.000 0.283 46 N C -0.892 174.589 175.510 -0.049 0.000 1.142 46 N CA -0.298 52.756 53.050 0.007 0.000 0.984 46 N CB 1.729 40.225 38.487 0.016 0.000 1.155 46 N HN 0.438 nan 8.380 nan 0.000 0.467 47 K N 1.016 121.382 120.400 -0.058 0.000 2.553 47 K HA 0.295 4.615 4.320 -0.000 0.000 0.250 47 K C -1.972 174.552 176.600 -0.126 0.000 0.953 47 K CA -0.630 55.584 56.287 -0.121 0.000 0.800 47 K CB 1.213 33.596 32.500 -0.195 0.000 1.243 47 K HN 0.372 nan 8.250 nan 0.000 0.435 48 D N 4.733 125.056 120.400 -0.129 0.000 2.498 48 D HA 0.563 5.203 4.640 -0.000 0.000 0.247 48 D C -0.583 175.653 176.300 -0.106 0.000 1.070 48 D CA -0.336 53.563 54.000 -0.168 0.000 0.842 48 D CB 1.716 42.503 40.800 -0.022 0.000 1.361 48 D HN 0.421 nan 8.370 nan 0.000 0.484 49 L N -1.652 119.467 121.223 -0.173 0.000 3.133 49 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 49 L C -0.903 175.946 176.870 -0.035 0.000 1.012 49 L CA -1.024 53.800 54.840 -0.028 0.000 1.001 49 L CB 0.612 42.644 42.059 -0.046 0.000 1.580 49 L HN 0.064 nan 8.230 nan 0.000 0.373 50 E N -0.231 119.997 120.200 0.046 0.000 2.216 50 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 50 E C -0.313 176.316 176.600 0.049 0.000 0.997 50 E CA -0.708 55.722 56.400 0.051 0.000 0.817 50 E CB 2.733 32.481 29.700 0.080 0.000 1.096 50 E HN 0.476 nan 8.360 nan 0.000 0.393 51 V N 1.773 121.726 119.914 0.066 0.000 2.735 51 V HA -0.108 4.012 4.120 -0.000 0.000 0.234 51 V C 1.478 177.629 176.094 0.094 0.000 1.121 51 V CA 1.130 63.481 62.300 0.085 0.000 1.160 51 V CB -0.038 31.843 31.823 0.097 0.000 0.908 51 V HN 0.755 nan 8.190 nan 0.000 0.495 52 D N 0.835 121.308 120.400 0.120 0.000 2.336 52 D HA 0.125 4.765 4.640 -0.000 0.000 0.229 52 D C 1.400 177.763 176.300 0.104 0.000 1.061 52 D CA 0.904 54.968 54.000 0.106 0.000 0.875 52 D CB 0.105 40.967 40.800 0.102 0.000 0.904 52 D HN 0.596 nan 8.370 nan 0.000 0.525 53 G N 0.145 109.008 108.800 0.105 0.000 2.136 53 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 53 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 53 G C -0.083 174.908 174.900 0.152 0.000 0.989 53 G CA 0.318 45.479 45.100 0.102 0.000 0.682 53 G HN 0.731 nan 8.290 nan 0.000 0.522 54 H N -0.931 118.179 119.070 0.065 0.000 2.572 54 H HA 0.580 5.136 4.556 -0.000 0.000 0.359 54 H C -0.791 174.594 175.328 0.096 0.000 1.134 54 H CA -1.075 55.021 56.048 0.081 0.000 1.187 54 H CB 1.439 31.237 29.762 0.060 0.000 1.597 54 H HN 0.033 nan 8.280 nan 0.000 0.524 55 F N 5.290 124.767 119.950 -0.788 0.000 2.506 55 F HA 0.265 4.792 4.527 -0.000 0.000 0.371 55 F C -0.987 174.493 175.800 -0.535 0.000 1.078 55 F CA -0.095 57.590 58.000 -0.524 0.000 1.195 55 F CB 0.141 38.913 39.000 -0.380 0.000 1.099 55 F HN 0.202 nan 8.300 nan 0.000 0.548 56 V N 4.585 123.900 119.914 -0.999 0.000 2.656 56 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 56 V C -0.394 175.093 176.094 -1.011 0.000 1.051 56 V CA -0.839 60.929 62.300 -0.888 0.000 0.893 56 V CB 2.157 33.677 31.823 -0.504 0.000 0.999 56 V HN 0.804 nan 8.190 nan 0.000 0.426 57 T N 2.764 116.831 114.554 -0.812 0.000 2.772 57 T HA 0.737 5.087 4.350 -0.000 0.000 0.288 57 T C -0.497 174.038 174.700 -0.275 0.000 0.994 57 T CA -0.633 61.178 62.100 -0.481 0.000 0.951 57 T CB 1.025 69.707 68.868 -0.309 0.000 0.933 57 T HN 0.749 nan 8.240 nan 0.000 0.447 58 M N 2.159 121.684 119.600 -0.125 0.000 2.644 58 M HA 0.626 5.106 4.480 -0.000 0.000 0.316 58 M C -0.842 175.516 176.300 0.098 0.000 1.200 58 M CA -0.872 54.464 55.300 0.059 0.000 0.944 58 M CB 2.325 35.006 32.600 0.136 0.000 1.691 58 M HN 0.613 nan 8.290 nan 0.000 0.471 59 Q N 2.394 122.310 119.800 0.194 0.000 2.290 59 Q HA 0.561 4.901 4.340 -0.000 0.000 0.269 59 Q C -2.033 174.161 176.000 0.322 0.000 1.016 59 Q CA -0.462 55.468 55.803 0.211 0.000 0.754 59 Q CB 1.907 30.788 28.738 0.239 0.000 1.247 59 Q HN 0.902 nan 8.270 nan 0.000 0.451 60 I N 3.297 124.006 120.570 0.232 0.000 2.331 60 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 60 I C -0.935 175.337 176.117 0.258 0.000 0.998 60 I CA -0.430 61.051 61.300 0.302 0.000 1.267 60 I CB 0.752 38.889 38.000 0.228 0.000 1.386 60 I HN 0.527 nan 8.210 nan 0.000 0.476 61 W N 5.247 126.657 121.300 0.183 0.000 2.329 61 W HA 0.327 4.987 4.660 -0.000 0.000 0.312 61 W C -0.171 176.441 176.519 0.155 0.000 1.054 61 W CA -0.450 57.008 57.345 0.188 0.000 1.245 61 W CB 0.930 30.497 29.460 0.179 0.000 1.255 61 W HN 0.304 nan 8.180 nan 0.000 0.436 62 D N 2.129 122.690 120.400 0.267 0.000 2.177 62 D HA 0.507 5.147 4.640 -0.000 0.000 0.247 62 D C -0.157 176.275 176.300 0.220 0.000 1.063 62 D CA -0.028 54.086 54.000 0.191 0.000 0.867 62 D CB 1.293 42.152 40.800 0.098 0.000 1.168 62 D HN 0.278 nan 8.370 nan 0.000 0.445 63 T N -0.166 114.514 114.554 0.210 0.000 2.916 63 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 63 T C -0.240 174.590 174.700 0.216 0.000 1.064 63 T CA -1.030 61.221 62.100 0.252 0.000 1.011 63 T CB 1.336 70.405 68.868 0.335 0.000 1.152 63 T HN 0.409 nan 8.240 nan 0.000 0.510 64 A N 0.612 123.588 122.820 0.260 0.000 2.454 64 A HA 0.574 4.894 4.320 -0.000 0.000 0.260 64 A C 1.502 179.310 177.584 0.373 0.000 1.106 64 A CA -0.051 52.175 52.037 0.314 0.000 0.780 64 A CB -0.377 18.857 19.000 0.391 0.000 1.044 64 A HN 1.244 nan 8.150 nan 0.000 0.498 65 G N 1.430 110.435 108.800 0.341 0.000 2.511 65 G HA2 0.016 3.976 3.960 -0.000 0.000 0.217 65 G HA3 0.016 3.976 3.960 -0.000 0.000 0.217 65 G C 0.690 175.873 174.900 0.473 0.000 1.133 65 G CA 0.146 45.487 45.100 0.403 0.000 0.792 65 G HN 0.796 nan 8.290 nan 0.000 0.539 66 Q N 0.019 120.026 119.800 0.345 0.000 2.332 66 Q HA 0.169 4.509 4.340 -0.000 0.000 0.263 66 Q C 0.931 176.983 176.000 0.088 0.000 0.979 66 Q CA -0.206 55.690 55.803 0.154 0.000 0.885 66 Q CB 1.580 30.310 28.738 -0.013 0.000 1.218 66 Q HN 0.434 nan 8.270 nan 0.000 0.405 67 E N 2.782 122.979 120.200 -0.005 0.000 2.118 67 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 67 E C 1.652 178.189 176.600 -0.105 0.000 0.992 67 E CA 1.477 57.850 56.400 -0.045 0.000 0.804 67 E CB 0.196 29.849 29.700 -0.078 0.000 0.741 67 E HN 0.562 nan 8.360 nan 0.000 0.458 68 R N -0.581 119.759 120.500 -0.268 0.000 2.193 68 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 68 R C 0.775 176.881 176.300 -0.323 0.000 1.110 68 R CA 1.252 57.122 56.100 -0.384 0.000 0.988 68 R CB -0.319 29.611 30.300 -0.616 0.000 0.871 68 R HN 0.120 nan 8.270 nan 0.000 0.458 69 F N 0.916 120.900 119.950 0.055 0.000 2.647 69 F HA 0.394 4.921 4.527 0.000 0.000 0.300 69 F C 2.021 177.866 175.800 0.077 0.000 1.106 69 F CA -1.418 56.626 58.000 0.073 0.000 1.313 69 F CB -0.116 38.945 39.000 0.103 0.000 1.007 69 F HN -0.063 nan 8.300 nan 0.000 0.536 70 R N 0.946 121.542 120.500 0.160 0.000 2.096 70 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 70 R C 2.326 178.612 176.300 -0.024 0.000 1.139 70 R CA 2.175 58.316 56.100 0.069 0.000 0.952 70 R CB -0.303 29.986 30.300 -0.018 0.000 0.854 70 R HN 0.334 nan 8.270 nan 0.000 0.436 71 S N 0.082 115.781 115.700 -0.001 0.000 2.474 71 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 71 S C 1.940 176.544 174.600 0.006 0.000 0.997 71 S CA 0.830 59.004 58.200 -0.043 0.000 0.949 71 S CB -0.237 62.964 63.200 0.001 0.000 0.766 71 S HN 0.399 nan 8.310 nan 0.000 0.517 72 L N 0.996 122.287 121.223 0.113 0.000 2.270 72 L HA 0.101 4.441 4.340 -0.000 0.000 0.210 72 L C 2.916 179.943 176.870 0.262 0.000 1.104 72 L CA 1.127 56.075 54.840 0.181 0.000 0.804 72 L CB -0.371 41.797 42.059 0.181 0.000 0.937 72 L HN 0.514 nan 8.230 nan 0.000 0.450 73 R N -0.533 120.082 120.500 0.191 0.000 2.167 73 R HA 0.012 4.352 4.340 -0.000 0.000 0.201 73 R C 2.171 178.434 176.300 -0.063 0.000 1.024 73 R CA 1.048 57.321 56.100 0.288 0.000 1.053 73 R CB -0.978 29.564 30.300 0.405 0.000 0.987 73 R HN 0.161 nan 8.270 nan 0.000 0.493 74 T N -0.574 113.666 114.554 -0.522 0.000 2.803 74 T HA 0.035 4.384 4.350 -0.000 0.000 0.269 74 T C -0.897 173.355 174.700 -0.746 0.000 1.052 74 T CA 0.538 61.938 62.100 -1.168 0.000 1.136 74 T CB -1.032 67.026 68.868 -1.351 0.000 0.864 74 T HN 0.162 nan 8.240 nan 0.000 0.467 75 P HA 0.069 nan 4.420 nan 0.000 0.225 75 P C 0.547 177.401 177.300 -0.743 0.000 1.148 75 P CA 0.734 63.425 63.100 -0.682 0.000 0.779 75 P CB -0.323 30.837 31.700 -0.900 0.000 0.780 76 F N -4.206 115.689 119.950 -0.092 0.000 2.664 76 F HA 0.148 4.675 4.527 -0.000 0.000 0.303 76 F C 1.627 177.403 175.800 -0.039 0.000 1.092 76 F CA -0.265 57.663 58.000 -0.121 0.000 1.305 76 F CB -0.266 38.710 39.000 -0.040 0.000 1.054 76 F HN -0.143 nan 8.300 nan 0.000 0.565 77 Y N 0.614 120.886 120.300 -0.047 0.000 2.200 77 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 77 Y C 1.686 177.484 175.900 -0.170 0.000 1.137 77 Y CA 0.117 58.185 58.100 -0.053 0.000 1.163 77 Y CB -0.879 37.482 38.460 -0.164 0.000 0.988 77 Y HN -0.072 nan 8.280 nan 0.000 0.518 78 R N 0.054 120.526 120.500 -0.046 0.000 2.585 78 R HA 0.198 4.538 4.340 -0.000 0.000 0.275 78 R C 1.222 177.467 176.300 -0.091 0.000 1.018 78 R CA 1.213 57.246 56.100 -0.110 0.000 1.072 78 R CB -0.106 30.120 30.300 -0.123 0.000 0.953 78 R HN 0.603 nan 8.270 nan 0.000 0.419 79 G N 2.021 110.787 108.800 -0.057 0.000 2.199 79 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 79 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 79 G C -0.077 174.826 174.900 0.006 0.000 0.982 79 G CA 0.271 45.353 45.100 -0.030 0.000 0.632 79 G HN 0.635 nan 8.290 nan 0.000 0.529 80 S N 0.990 116.722 115.700 0.054 0.000 2.549 80 S HA 0.329 4.799 4.470 -0.000 0.000 0.286 80 S C 0.928 175.703 174.600 0.291 0.000 1.314 80 S CA 0.196 58.490 58.200 0.157 0.000 1.062 80 S CB 1.021 64.397 63.200 0.293 0.000 0.865 80 S HN 0.325 nan 8.310 nan 0.000 0.498 81 D N 0.379 120.857 120.400 0.130 0.000 2.301 81 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 81 D C 0.375 176.486 176.300 -0.314 0.000 0.979 81 D CA 0.532 54.504 54.000 -0.047 0.000 0.874 81 D CB 0.434 41.120 40.800 -0.190 0.000 0.968 81 D HN 0.429 nan 8.370 nan 0.000 0.510 82 C N 0.271 119.453 119.300 -0.198 0.000 3.082 82 C HA 0.509 4.969 4.460 -0.000 0.000 0.324 82 C C -1.265 173.564 174.990 -0.269 0.000 1.210 82 C CA -0.996 57.769 59.018 -0.422 0.000 1.366 82 C CB 0.919 28.461 27.740 -0.330 0.000 1.756 82 C HN 0.351 nan 8.230 nan 0.000 0.485 83 C N 6.570 125.596 119.300 -0.455 0.000 2.319 83 C HA 0.643 5.103 4.460 -0.000 0.000 0.323 83 C C -0.356 174.462 174.990 -0.287 0.000 1.277 83 C CA -0.556 58.170 59.018 -0.486 0.000 1.517 83 C CB -0.531 26.598 27.740 -1.019 0.000 2.206 83 C HN 0.857 nan 8.230 nan 0.000 0.486 84 L N 6.948 128.043 121.223 -0.213 0.000 2.334 84 L HA 0.320 4.660 4.340 -0.000 0.000 0.286 84 L C 0.153 176.951 176.870 -0.120 0.000 1.108 84 L CA 0.015 54.746 54.840 -0.180 0.000 0.875 84 L CB 0.388 42.279 42.059 -0.282 0.000 1.246 84 L HN 0.617 nan 8.230 nan 0.000 0.439 85 L N 3.869 125.081 121.223 -0.019 0.000 2.325 85 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 85 L C -0.064 176.802 176.870 -0.007 0.000 1.089 85 L CA 0.150 54.984 54.840 -0.008 0.000 0.836 85 L CB 0.821 42.940 42.059 0.099 0.000 1.184 85 L HN 0.546 nan 8.230 nan 0.000 0.444 86 T N 4.994 119.490 114.554 -0.096 0.000 2.807 86 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 86 T C -0.528 174.202 174.700 0.050 0.000 0.993 86 T CA -0.321 61.741 62.100 -0.063 0.000 0.970 86 T CB 1.094 69.886 68.868 -0.125 0.000 0.950 86 T HN 0.389 nan 8.240 nan 0.000 0.441 87 F N -0.213 119.741 119.950 0.006 0.000 2.691 87 F HA 0.894 5.421 4.527 -0.000 0.000 0.334 87 F C -0.220 175.624 175.800 0.072 0.000 1.107 87 F CA -1.319 56.715 58.000 0.057 0.000 0.991 87 F CB 1.332 40.406 39.000 0.124 0.000 1.400 87 F HN 0.448 nan 8.300 nan 0.000 0.503 88 S N 0.422 116.228 115.700 0.178 0.000 2.473 88 S HA 0.437 4.907 4.470 -0.000 0.000 0.307 88 S C 0.623 175.341 174.600 0.196 0.000 1.094 88 S CA -0.253 57.970 58.200 0.037 0.000 1.070 88 S CB 1.436 64.686 63.200 0.084 0.000 1.019 88 S HN 1.298 nan 8.310 nan 0.000 0.480 89 V N 1.683 121.632 119.914 0.058 0.000 2.913 89 V HA 0.022 4.142 4.120 -0.000 0.000 0.260 89 V C 1.451 177.623 176.094 0.129 0.000 1.098 89 V CA 1.852 64.252 62.300 0.166 0.000 1.121 89 V CB -0.803 31.066 31.823 0.077 0.000 0.714 89 V HN 0.909 nan 8.190 nan 0.000 0.487 90 D N -0.347 120.114 120.400 0.102 0.000 2.328 90 D HA 0.035 4.675 4.640 -0.000 0.000 0.221 90 D C 0.189 176.552 176.300 0.105 0.000 1.072 90 D CA 0.206 54.258 54.000 0.085 0.000 0.850 90 D CB 0.046 40.883 40.800 0.062 0.000 0.922 90 D HN 0.586 nan 8.370 nan 0.000 0.516 91 D N 0.083 120.574 120.400 0.151 0.000 2.358 91 D HA 0.082 4.722 4.640 -0.000 0.000 0.253 91 D C 0.688 177.098 176.300 0.184 0.000 1.288 91 D CA -0.413 53.681 54.000 0.157 0.000 0.950 91 D CB 1.610 42.512 40.800 0.170 0.000 1.197 91 D HN -0.154 nan 8.370 nan 0.000 0.550 92 S N 3.008 118.789 115.700 0.135 0.000 2.370 92 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 92 S C 1.634 176.319 174.600 0.142 0.000 1.033 92 S CA 1.867 60.148 58.200 0.134 0.000 1.011 92 S CB 0.091 63.347 63.200 0.093 0.000 0.852 92 S HN 0.475 nan 8.310 nan 0.000 0.457 93 Q N 1.570 121.439 119.800 0.114 0.000 2.124 93 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 93 Q C 2.211 178.276 176.000 0.110 0.000 0.977 93 Q CA 2.360 58.217 55.803 0.090 0.000 0.850 93 Q CB -0.718 28.069 28.738 0.081 0.000 0.901 93 Q HN 0.741 nan 8.270 nan 0.000 0.429 94 S N -0.848 114.957 115.700 0.176 0.000 2.382 94 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 94 S C 1.856 176.561 174.600 0.176 0.000 1.027 94 S CA 1.062 59.406 58.200 0.240 0.000 0.991 94 S CB -0.816 62.567 63.200 0.305 0.000 0.823 94 S HN 0.491 nan 8.310 nan 0.000 0.469 95 F N 2.485 122.368 119.950 -0.112 0.000 2.163 95 F HA 0.089 4.616 4.527 -0.000 0.000 0.297 95 F C 2.555 178.117 175.800 -0.397 0.000 1.094 95 F CA 1.526 59.197 58.000 -0.549 0.000 1.290 95 F CB -0.710 37.847 39.000 -0.738 0.000 1.017 95 F HN 0.188 nan 8.300 nan 0.000 0.483 96 Q N -0.089 119.532 119.800 -0.298 0.000 2.297 96 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 96 Q C 1.234 177.068 176.000 -0.277 0.000 0.981 96 Q CA 1.263 56.874 55.803 -0.321 0.000 0.876 96 Q CB -0.311 28.371 28.738 -0.093 0.000 0.921 96 Q HN 0.384 nan 8.270 nan 0.000 0.446 97 N N 0.020 118.621 118.700 -0.166 0.000 2.398 97 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 97 N C 1.324 176.830 175.510 -0.007 0.000 1.122 97 N CA 0.277 53.287 53.050 -0.068 0.000 0.866 97 N CB 0.197 38.715 38.487 0.052 0.000 0.970 97 N HN 0.262 nan 8.380 nan 0.000 0.462 98 L N 0.026 121.100 121.223 -0.248 0.000 2.012 98 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 98 L C 2.093 178.935 176.870 -0.047 0.000 1.073 98 L CA 1.028 55.682 54.840 -0.311 0.000 0.748 98 L CB -0.443 40.898 42.059 -1.196 0.000 0.891 98 L HN 0.089 nan 8.230 nan 0.000 0.431 99 S N -0.382 115.332 115.700 0.023 0.000 2.382 99 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 99 S C 1.809 176.491 174.600 0.137 0.000 1.027 99 S CA 1.397 59.751 58.200 0.258 0.000 0.991 99 S CB -0.449 62.891 63.200 0.234 0.000 0.823 99 S HN 0.464 nan 8.310 nan 0.000 0.469 100 N N -0.121 118.597 118.700 0.030 0.000 2.120 100 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 100 N C 1.572 177.087 175.510 0.008 0.000 1.024 100 N CA 1.227 54.249 53.050 -0.047 0.000 0.852 100 N CB -0.211 38.161 38.487 -0.192 0.000 1.003 100 N HN 0.523 nan 8.380 nan 0.000 0.424 101 W N 1.698 123.047 121.300 0.083 0.000 2.358 101 W HA -0.086 4.574 4.660 0.000 0.000 0.303 101 W C 2.737 179.380 176.519 0.206 0.000 1.208 101 W CA 0.853 58.283 57.345 0.141 0.000 1.274 101 W CB -0.145 29.369 29.460 0.091 0.000 1.138 101 W HN 0.112 nan 8.180 nan 0.000 0.515 102 K N 1.084 121.709 120.400 0.375 0.000 2.032 102 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 102 K C 1.821 178.631 176.600 0.350 0.000 1.048 102 K CA 1.730 58.170 56.287 0.256 0.000 0.927 102 K CB -0.216 32.300 32.500 0.026 0.000 0.712 102 K HN 0.040 nan 8.250 nan 0.000 0.441 103 K N 0.509 121.063 120.400 0.256 0.000 2.057 103 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 103 K C 2.184 178.953 176.600 0.281 0.000 1.049 103 K CA 1.631 58.046 56.287 0.214 0.000 0.931 103 K CB -0.067 32.498 32.500 0.108 0.000 0.714 103 K HN 0.309 nan 8.250 nan 0.000 0.440 104 E N 0.388 120.788 120.200 0.333 0.000 2.051 104 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 104 E C 1.856 178.873 176.600 0.695 0.000 0.991 104 E CA 0.983 57.677 56.400 0.489 0.000 0.799 104 E CB -0.093 29.877 29.700 0.450 0.000 0.748 104 E HN 0.221 nan 8.360 nan 0.000 0.449 105 F N 1.436 121.680 119.950 0.490 0.000 2.069 105 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 105 F C 2.049 178.027 175.800 0.296 0.000 1.113 105 F CA 1.412 59.613 58.000 0.334 0.000 1.214 105 F CB -0.223 38.884 39.000 0.179 0.000 0.978 105 F HN 0.058 nan 8.300 nan 0.000 0.474 106 I N -0.294 120.454 120.570 0.296 0.000 2.208 106 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 106 I C 2.332 178.444 176.117 -0.008 0.000 1.097 106 I CA 1.564 62.920 61.300 0.095 0.000 1.363 106 I CB -1.698 36.444 38.000 0.238 0.000 1.051 106 I HN 0.298 nan 8.210 nan 0.000 0.413 107 Y N 0.904 121.177 120.300 -0.044 0.000 2.145 107 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 107 Y C 2.426 178.145 175.900 -0.301 0.000 1.145 107 Y CA 1.837 59.815 58.100 -0.203 0.000 1.148 107 Y CB -0.576 37.701 38.460 -0.305 0.000 0.981 107 Y HN 0.121 nan 8.280 nan 0.000 0.507 108 Y N -1.268 119.002 120.300 -0.050 0.000 2.517 108 Y HA 0.189 4.739 4.550 -0.000 0.000 0.281 108 Y C 2.345 178.085 175.900 -0.267 0.000 1.125 108 Y CA 0.387 58.372 58.100 -0.192 0.000 1.283 108 Y CB -0.234 38.145 38.460 -0.134 0.000 1.042 108 Y HN 0.183 nan 8.280 nan 0.000 0.547 109 A N -0.409 122.256 122.820 -0.257 0.000 2.016 109 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 109 A C 0.711 178.094 177.584 -0.335 0.000 1.162 109 A CA 0.936 52.691 52.037 -0.470 0.000 0.662 109 A CB -0.415 17.817 19.000 -1.281 0.000 0.812 109 A HN 0.379 nan 8.150 nan 0.000 0.450 110 D N -0.350 119.871 120.400 -0.298 0.000 2.740 110 D HA -0.121 4.519 4.640 -0.000 0.000 0.231 110 D C 0.260 176.460 176.300 -0.166 0.000 1.194 110 D CA 0.776 54.647 54.000 -0.214 0.000 0.673 110 D CB -1.691 38.992 40.800 -0.195 0.000 0.995 110 D HN 0.777 nan 8.370 nan 0.000 0.411 111 V N -2.428 117.377 119.914 -0.181 0.000 3.133 111 V HA 0.645 4.765 4.120 -0.000 0.000 0.305 111 V C 2.039 178.127 176.094 -0.010 0.000 1.084 111 V CA 0.414 62.659 62.300 -0.092 0.000 1.089 111 V CB 0.873 32.626 31.823 -0.117 0.000 1.073 111 V HN 0.254 nan 8.190 nan 0.000 0.477 112 K N 1.201 121.624 120.400 0.040 0.000 2.103 112 K HA 0.168 4.488 4.320 -0.000 0.000 0.207 112 K C 1.159 177.787 176.600 0.047 0.000 1.048 112 K CA 2.243 58.553 56.287 0.037 0.000 0.930 112 K CB -1.070 31.458 32.500 0.047 0.000 0.716 112 K HN 1.796 nan 8.250 nan 0.000 0.444 113 E N -1.901 118.350 120.200 0.086 0.000 2.448 113 E HA 0.554 4.904 4.350 -0.000 0.000 0.288 113 E C -1.394 175.293 176.600 0.144 0.000 0.936 113 E CA -0.363 56.090 56.400 0.089 0.000 0.809 113 E CB 0.808 30.554 29.700 0.077 0.000 1.408 113 E HN 0.255 nan 8.360 nan 0.000 0.393 114 P HA 0.002 nan 4.420 nan 0.000 0.220 114 P C 1.498 178.950 177.300 0.253 0.000 1.148 114 P CA 2.490 65.704 63.100 0.189 0.000 0.803 114 P CB -0.141 31.639 31.700 0.134 0.000 0.782 115 E N -0.029 120.278 120.200 0.178 0.000 2.118 115 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 115 E C 1.956 178.675 176.600 0.198 0.000 0.992 115 E CA 2.204 58.700 56.400 0.160 0.000 0.804 115 E CB -1.115 28.642 29.700 0.096 0.000 0.741 115 E HN 0.663 nan 8.360 nan 0.000 0.458 116 S N -1.444 114.377 115.700 0.203 0.000 2.602 116 S HA 0.362 4.832 4.470 -0.000 0.000 0.240 116 S C 0.168 174.898 174.600 0.216 0.000 0.992 116 S CA -0.612 57.698 58.200 0.183 0.000 0.971 116 S CB -0.724 62.537 63.200 0.102 0.000 0.855 116 S HN 0.376 nan 8.310 nan 0.000 0.481 117 F N 4.185 124.241 119.950 0.176 0.000 2.578 117 F HA 0.388 4.915 4.527 0.000 0.000 0.376 117 F C -2.517 173.320 175.800 0.063 0.000 1.085 117 F CA -2.011 56.045 58.000 0.094 0.000 1.260 117 F CB 0.383 39.448 39.000 0.109 0.000 1.095 117 F HN 0.068 nan 8.300 nan 0.000 0.573 118 P HA 0.099 nan 4.420 nan 0.000 0.269 118 P C -1.227 175.675 177.300 -0.665 0.000 1.252 118 P CA 0.447 63.216 63.100 -0.551 0.000 0.780 118 P CB -0.088 31.253 31.700 -0.599 0.000 0.829 119 F N 2.127 121.827 119.950 -0.417 0.000 2.480 119 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 119 F C 0.316 175.892 175.800 -0.373 0.000 1.091 119 F CA -0.822 56.845 58.000 -0.555 0.000 0.972 119 F CB 1.641 40.005 39.000 -1.060 0.000 1.150 119 F HN -0.023 nan 8.300 nan 0.000 0.467 120 V N 4.920 124.816 119.914 -0.030 0.000 2.487 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 120 V C -0.443 175.732 176.094 0.136 0.000 1.028 120 V CA -0.743 61.609 62.300 0.087 0.000 0.860 120 V CB 1.692 33.531 31.823 0.026 0.000 0.991 120 V HN 0.396 nan 8.190 nan 0.000 0.427 121 I N 5.948 126.694 120.570 0.292 0.000 2.336 121 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 121 I C -0.231 176.084 176.117 0.329 0.000 0.991 121 I CA -0.523 60.995 61.300 0.363 0.000 1.227 121 I CB 1.349 39.695 38.000 0.576 0.000 1.366 121 I HN 0.384 nan 8.210 nan 0.000 0.466 122 L N 5.381 126.689 121.223 0.143 0.000 2.325 122 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 122 L C 0.601 177.260 176.870 -0.352 0.000 1.004 122 L CA -0.623 54.170 54.840 -0.078 0.000 0.823 122 L CB 1.867 43.829 42.059 -0.161 0.000 1.236 122 L HN 0.713 nan 8.230 nan 0.000 0.415 123 G N 2.721 111.216 108.800 -0.508 0.000 2.571 123 G HA2 0.149 4.109 3.960 -0.000 0.000 0.327 123 G HA3 0.149 4.109 3.960 -0.000 0.000 0.327 123 G C -0.438 174.151 174.900 -0.519 0.000 1.008 123 G CA -0.327 44.147 45.100 -1.045 0.000 1.136 123 G HN 0.706 nan 8.290 nan 0.000 0.444 124 N N 1.650 120.079 118.700 -0.452 0.000 2.458 124 N HA 0.217 4.957 4.740 -0.000 0.000 0.271 124 N C 0.168 175.592 175.510 -0.144 0.000 1.210 124 N CA -0.541 52.375 53.050 -0.224 0.000 0.978 124 N CB 0.473 38.867 38.487 -0.154 0.000 1.206 124 N HN 0.431 nan 8.380 nan 0.000 0.536 125 K N -0.571 119.774 120.400 -0.092 0.000 3.251 125 K HA -0.161 4.159 4.320 -0.000 0.000 0.282 125 K C 0.588 177.154 176.600 -0.057 0.000 1.201 125 K CA 0.506 56.758 56.287 -0.058 0.000 0.827 125 K CB -2.043 30.448 32.500 -0.016 0.000 1.286 125 K HN 0.649 nan 8.250 nan 0.000 0.503 126 T N 1.805 116.314 114.554 -0.075 0.000 2.977 126 T HA -0.135 4.214 4.350 -0.000 0.000 0.271 126 T C 1.565 176.237 174.700 -0.046 0.000 1.105 126 T CA 1.803 63.869 62.100 -0.056 0.000 1.116 126 T CB -0.153 68.676 68.868 -0.066 0.000 0.878 126 T HN 0.501 nan 8.240 nan 0.000 0.509 127 D N 0.356 120.719 120.400 -0.062 0.000 2.263 127 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 127 D C 0.747 177.024 176.300 -0.037 0.000 0.971 127 D CA 0.429 54.394 54.000 -0.059 0.000 0.867 127 D CB -0.339 40.405 40.800 -0.093 0.000 0.929 127 D HN 0.446 nan 8.370 nan 0.000 0.492 128 I N 1.571 122.125 120.570 -0.026 0.000 2.379 128 I HA 0.000 4.170 4.170 -0.000 0.000 0.290 128 I C 1.436 177.552 176.117 -0.001 0.000 1.063 128 I CA -0.444 60.852 61.300 -0.007 0.000 1.351 128 I CB 1.151 39.154 38.000 0.006 0.000 1.410 128 I HN -0.262 nan 8.210 nan 0.000 0.505 129 K N 4.482 124.882 120.400 0.000 0.000 2.228 129 K HA -0.052 4.267 4.320 -0.000 0.000 0.202 129 K C 1.032 177.637 176.600 0.009 0.000 1.051 129 K CA 0.580 56.868 56.287 0.003 0.000 0.960 129 K CB -0.133 32.367 32.500 0.001 0.000 0.743 129 K HN 0.725 nan 8.250 nan 0.000 0.458 130 E N 3.624 123.832 120.200 0.013 0.000 1.852 130 E HA 0.030 4.380 4.350 -0.000 0.000 0.276 130 E C 0.099 176.713 176.600 0.023 0.000 1.163 130 E CA -0.418 55.992 56.400 0.017 0.000 1.117 130 E CB -0.997 28.714 29.700 0.019 0.000 1.124 130 E HN 0.309 nan 8.360 nan 0.000 0.458 131 R N -0.315 120.199 120.500 0.022 0.000 2.528 131 R HA 0.420 4.760 4.340 -0.000 0.000 0.271 131 R C 0.307 176.625 176.300 0.030 0.000 1.056 131 R CA -0.576 55.543 56.100 0.031 0.000 1.117 131 R CB 1.129 31.447 30.300 0.029 0.000 1.085 131 R HN 0.381 nan 8.270 nan 0.000 0.530 132 Q N 0.362 120.187 119.800 0.042 0.000 2.317 132 Q HA 0.182 4.522 4.340 -0.000 0.000 0.220 132 Q C -0.367 175.638 176.000 0.008 0.000 0.873 132 Q CA 0.086 55.910 55.803 0.035 0.000 0.936 132 Q CB 1.433 30.205 28.738 0.057 0.000 1.105 132 Q HN 0.404 nan 8.270 nan 0.000 0.520 133 V N 1.640 121.552 119.914 -0.004 0.000 2.495 133 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 133 V C -0.068 175.957 176.094 -0.114 0.000 1.031 133 V CA -0.851 61.374 62.300 -0.125 0.000 0.871 133 V CB 1.745 33.488 31.823 -0.133 0.000 0.988 133 V HN 0.170 nan 8.190 nan 0.000 0.432 134 S N 2.412 118.001 115.700 -0.185 0.000 2.562 134 S HA 0.200 4.669 4.470 -0.000 0.000 0.275 134 S C 1.092 175.622 174.600 -0.117 0.000 1.281 134 S CA 0.037 58.172 58.200 -0.108 0.000 1.045 134 S CB 1.423 64.571 63.200 -0.085 0.000 0.962 134 S HN 0.722 nan 8.310 nan 0.000 0.503 135 T N 2.017 116.565 114.554 -0.011 0.000 2.759 135 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 135 T C 1.594 176.274 174.700 -0.033 0.000 1.042 135 T CA 1.851 63.983 62.100 0.054 0.000 1.140 135 T CB -0.500 68.439 68.868 0.118 0.000 0.864 135 T HN 0.879 nan 8.240 nan 0.000 0.455 136 E N 1.193 121.371 120.200 -0.037 0.000 2.051 136 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 136 E C 2.333 178.898 176.600 -0.058 0.000 0.991 136 E CA 1.561 57.940 56.400 -0.035 0.000 0.799 136 E CB -0.063 29.625 29.700 -0.020 0.000 0.748 136 E HN 0.783 nan 8.360 nan 0.000 0.449 137 E N 0.163 120.306 120.200 -0.095 0.000 2.106 137 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 137 E C 2.040 178.620 176.600 -0.033 0.000 0.984 137 E CA 0.940 57.309 56.400 -0.052 0.000 0.806 137 E CB -0.241 29.419 29.700 -0.066 0.000 0.750 137 E HN 0.258 nan 8.360 nan 0.000 0.458 138 A N 1.527 124.159 122.820 -0.312 0.000 1.877 138 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 138 A C 2.225 179.637 177.584 -0.286 0.000 1.186 138 A CA 1.713 53.552 52.037 -0.329 0.000 0.620 138 A CB -0.591 18.064 19.000 -0.576 0.000 0.822 138 A HN 0.314 nan 8.150 nan 0.000 0.443 139 Q N -0.622 118.977 119.800 -0.334 0.000 2.096 139 Q HA -0.141 4.198 4.340 -0.000 0.000 0.204 139 Q C 2.402 178.391 176.000 -0.018 0.000 0.982 139 Q CA 1.485 57.192 55.803 -0.160 0.000 0.850 139 Q CB -0.415 28.294 28.738 -0.048 0.000 0.901 139 Q HN 0.697 nan 8.270 nan 0.000 0.422 140 A N 0.079 122.908 122.820 0.015 0.000 1.902 140 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 140 A C 1.719 179.347 177.584 0.075 0.000 1.181 140 A CA 1.224 53.284 52.037 0.039 0.000 0.623 140 A CB -1.031 17.997 19.000 0.047 0.000 0.818 140 A HN 0.652 nan 8.150 nan 0.000 0.443 141 W N 0.176 121.477 121.300 0.002 0.000 2.358 141 W HA -0.240 4.420 4.660 -0.000 0.000 0.303 141 W C 2.320 178.825 176.519 -0.024 0.000 1.208 141 W CA 1.988 59.331 57.345 -0.003 0.000 1.274 141 W CB -0.493 28.987 29.460 0.034 0.000 1.138 141 W HN 0.372 nan 8.180 nan 0.000 0.515 142 C N 0.327 119.819 119.300 0.320 0.000 2.429 142 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 142 C C 2.699 177.618 174.990 -0.118 0.000 1.262 142 C CA 1.580 60.724 59.018 0.210 0.000 1.733 142 C CB -1.390 26.527 27.740 0.295 0.000 2.010 142 C HN 0.415 nan 8.230 nan 0.000 0.483 143 K N 0.819 121.161 120.400 -0.097 0.000 2.025 143 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 143 K C 1.385 177.838 176.600 -0.245 0.000 1.049 143 K CA 1.892 58.093 56.287 -0.144 0.000 0.933 143 K CB -0.222 32.229 32.500 -0.082 0.000 0.714 143 K HN 0.360 nan 8.250 nan 0.000 0.438 144 D N 0.402 120.636 120.400 -0.277 0.000 2.269 144 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 144 D C 0.697 176.723 176.300 -0.457 0.000 0.963 144 D CA 0.773 54.584 54.000 -0.315 0.000 0.864 144 D CB -0.009 40.626 40.800 -0.275 0.000 0.936 144 D HN 0.241 nan 8.370 nan 0.000 0.505 145 N N -0.502 117.780 118.700 -0.696 0.000 2.273 145 N HA 0.225 4.965 4.740 -0.000 0.000 0.231 145 N C 0.772 175.771 175.510 -0.852 0.000 1.134 145 N CA 0.210 52.771 53.050 -0.814 0.000 0.856 145 N CB 1.821 39.470 38.487 -1.398 0.000 1.068 145 N HN 0.172 nan 8.380 nan 0.000 0.510 146 G N 1.110 109.437 108.800 -0.789 0.000 2.370 146 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.174 146 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.174 146 G C -0.070 174.408 174.900 -0.704 0.000 1.002 146 G CA -0.195 44.412 45.100 -0.821 0.000 0.730 146 G HN 0.227 nan 8.290 nan 0.000 0.497 147 D N -0.724 119.348 120.400 -0.546 0.000 2.699 147 D HA -0.188 4.452 4.640 -0.000 0.000 0.239 147 D C 0.255 176.490 176.300 -0.108 0.000 1.136 147 D CA 0.815 54.665 54.000 -0.251 0.000 0.668 147 D CB -1.818 38.897 40.800 -0.142 0.000 1.060 147 D HN 0.726 nan 8.370 nan 0.000 0.429 148 Y N -0.701 119.636 120.300 0.061 0.000 2.336 148 Y HA 0.383 4.933 4.550 -0.000 0.000 0.331 148 Y C -1.194 174.787 175.900 0.135 0.000 1.211 148 Y CA -2.257 55.922 58.100 0.132 0.000 1.346 148 Y CB 0.421 39.015 38.460 0.223 0.000 1.271 148 Y HN 0.024 nan 8.280 nan 0.000 0.538 149 P HA -0.068 nan 4.420 nan 0.000 0.268 149 P C -1.385 176.049 177.300 0.224 0.000 1.204 149 P CA 0.298 63.498 63.100 0.168 0.000 0.768 149 P CB 0.250 32.068 31.700 0.198 0.000 0.842 150 Y N 3.835 124.056 120.300 -0.130 0.000 2.376 150 Y HA 0.617 5.167 4.550 -0.000 0.000 0.340 150 Y C -1.545 174.118 175.900 -0.394 0.000 0.965 150 Y CA -1.304 56.758 58.100 -0.062 0.000 1.078 150 Y CB 0.959 39.448 38.460 0.049 0.000 1.193 150 Y HN 0.202 nan 8.280 nan 0.000 0.452 151 F N 4.119 123.703 119.950 -0.610 0.000 2.518 151 F HA 0.381 4.908 4.527 -0.000 0.000 0.323 151 F C -0.216 175.107 175.800 -0.795 0.000 1.129 151 F CA -0.977 56.666 58.000 -0.596 0.000 0.920 151 F CB 1.729 40.544 39.000 -0.308 0.000 1.160 151 F HN 0.361 nan 8.300 nan 0.000 0.440 152 E N 2.590 122.512 120.200 -0.463 0.000 2.180 152 E HA 0.278 4.628 4.350 -0.000 0.000 0.283 152 E C -0.191 176.323 176.600 -0.144 0.000 1.061 152 E CA -0.130 56.097 56.400 -0.288 0.000 0.861 152 E CB 1.365 30.967 29.700 -0.163 0.000 1.056 152 E HN 0.675 nan 8.360 nan 0.000 0.407 153 T N -0.510 113.951 114.554 -0.156 0.000 2.924 153 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 153 T C -0.245 174.389 174.700 -0.110 0.000 1.045 153 T CA -0.930 61.099 62.100 -0.118 0.000 1.015 153 T CB 1.952 70.740 68.868 -0.133 0.000 1.103 153 T HN 0.167 nan 8.240 nan 0.000 0.496 154 S N -0.154 115.488 115.700 -0.097 0.000 2.733 154 S HA 0.591 5.061 4.470 -0.000 0.000 0.294 154 S C 1.028 175.555 174.600 -0.120 0.000 1.149 154 S CA -0.191 57.938 58.200 -0.117 0.000 1.034 154 S CB 0.726 63.846 63.200 -0.133 0.000 1.015 154 S HN 1.122 nan 8.310 nan 0.000 0.486 155 A N 4.894 127.655 122.820 -0.098 0.000 2.015 155 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 155 A C 1.980 179.380 177.584 -0.307 0.000 1.163 155 A CA 1.464 53.473 52.037 -0.047 0.000 0.646 155 A CB -0.372 18.711 19.000 0.138 0.000 0.806 155 A HN 0.815 nan 8.150 nan 0.000 0.448 156 K N 0.281 120.272 120.400 -0.681 0.000 2.001 156 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 156 K C 0.979 177.240 176.600 -0.565 0.000 1.048 156 K CA 1.839 57.380 56.287 -1.244 0.000 0.932 156 K CB -0.140 31.749 32.500 -1.019 0.000 0.715 156 K HN 0.577 nan 8.250 nan 0.000 0.437 157 D N -1.194 119.013 120.400 -0.321 0.000 2.395 157 D HA 0.012 4.652 4.640 -0.000 0.000 0.213 157 D C 0.311 176.543 176.300 -0.114 0.000 1.110 157 D CA 0.675 54.567 54.000 -0.180 0.000 0.835 157 D CB 0.691 41.410 40.800 -0.136 0.000 0.965 157 D HN 0.275 nan 8.370 nan 0.000 0.505 158 S N -2.244 113.391 115.700 -0.109 0.000 2.596 158 S HA -0.247 4.223 4.470 -0.000 0.000 0.260 158 S C 0.430 175.007 174.600 -0.038 0.000 1.282 158 S CA 0.874 59.044 58.200 -0.049 0.000 1.357 158 S CB -2.885 60.299 63.200 -0.026 0.000 1.674 158 S HN 0.317 nan 8.310 nan 0.000 0.641 159 T N 4.119 118.641 114.554 -0.054 0.000 2.800 159 T HA 0.289 4.639 4.350 -0.000 0.000 0.283 159 T C 0.876 175.551 174.700 -0.041 0.000 0.999 159 T CA 0.862 62.937 62.100 -0.041 0.000 1.176 159 T CB -0.156 68.683 68.868 -0.048 0.000 0.973 159 T HN 0.655 nan 8.240 nan 0.000 0.519 160 N N 1.088 119.772 118.700 -0.027 0.000 2.732 160 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 160 N C 1.112 176.534 175.510 -0.146 0.000 1.097 160 N CA 0.823 53.844 53.050 -0.050 0.000 0.812 160 N CB -1.532 36.971 38.487 0.027 0.000 1.148 160 N HN 0.474 nan 8.380 nan 0.000 0.572 161 V N 0.195 120.063 119.914 -0.076 0.000 2.283 161 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 161 V C 2.495 178.555 176.094 -0.056 0.000 1.039 161 V CA 2.317 64.593 62.300 -0.041 0.000 1.016 161 V CB -0.698 31.163 31.823 0.065 0.000 0.650 161 V HN 0.522 nan 8.190 nan 0.000 0.449 162 A N 0.112 122.938 122.820 0.011 0.000 1.902 162 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 162 A C 2.437 179.950 177.584 -0.118 0.000 1.181 162 A CA 2.137 54.195 52.037 0.035 0.000 0.623 162 A CB -0.872 18.239 19.000 0.186 0.000 0.818 162 A HN 0.577 nan 8.150 nan 0.000 0.443 163 A N -0.017 122.700 122.820 -0.171 0.000 1.892 163 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 163 A C 2.528 179.690 177.584 -0.704 0.000 1.188 163 A CA 2.469 54.336 52.037 -0.283 0.000 0.631 163 A CB -1.109 17.786 19.000 -0.175 0.000 0.822 163 A HN 1.119 nan 8.150 nan 0.000 0.447 164 A N -1.289 120.941 122.820 -0.984 0.000 1.877 164 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 164 A C 2.005 179.147 177.584 -0.736 0.000 1.186 164 A CA 1.575 52.870 52.037 -1.235 0.000 0.620 164 A CB -0.777 17.664 19.000 -0.931 0.000 0.822 164 A HN 0.484 nan 8.150 nan 0.000 0.443 165 F N 0.119 119.708 119.950 -0.602 0.000 2.186 165 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 165 F C 2.453 178.077 175.800 -0.292 0.000 1.090 165 F CA 1.677 59.359 58.000 -0.529 0.000 1.307 165 F CB -0.250 38.087 39.000 -1.106 0.000 1.019 165 F HN 0.295 nan 8.300 nan 0.000 0.489 166 E N -0.213 119.934 120.200 -0.088 0.000 2.110 166 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 166 E C 1.975 178.577 176.600 0.002 0.000 0.988 166 E CA 1.314 57.718 56.400 0.007 0.000 0.804 166 E CB -0.138 29.576 29.700 0.023 0.000 0.745 166 E HN 0.251 nan 8.360 nan 0.000 0.458 167 E N 0.951 121.113 120.200 -0.064 0.000 2.106 167 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 167 E C 1.830 178.435 176.600 0.007 0.000 0.984 167 E CA 1.220 57.639 56.400 0.031 0.000 0.806 167 E CB -0.209 29.594 29.700 0.171 0.000 0.750 167 E HN 0.228 nan 8.360 nan 0.000 0.458 168 A N 0.160 122.938 122.820 -0.070 0.000 1.883 168 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 168 A C 2.499 180.078 177.584 -0.009 0.000 1.186 168 A CA 1.851 53.842 52.037 -0.077 0.000 0.624 168 A CB -0.933 17.985 19.000 -0.137 0.000 0.822 168 A HN 0.203 nan 8.150 nan 0.000 0.444 169 V N 0.050 120.011 119.914 0.079 0.000 2.332 169 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 169 V C 2.619 178.797 176.094 0.139 0.000 1.055 169 V CA 2.292 64.709 62.300 0.195 0.000 1.038 169 V CB -0.844 31.116 31.823 0.228 0.000 0.651 169 V HN 0.536 nan 8.190 nan 0.000 0.450 170 R N -0.377 120.176 120.500 0.088 0.000 2.120 170 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 170 R C 2.452 178.765 176.300 0.023 0.000 1.123 170 R CA 0.870 57.011 56.100 0.069 0.000 0.975 170 R CB -0.262 30.079 30.300 0.070 0.000 0.866 170 R HN 0.416 nan 8.270 nan 0.000 0.446 171 R N 0.458 120.951 120.500 -0.012 0.000 2.153 171 R HA 0.040 4.380 4.340 -0.000 0.000 0.218 171 R C 2.129 178.342 176.300 -0.146 0.000 1.072 171 R CA 0.855 56.916 56.100 -0.065 0.000 0.990 171 R CB -0.220 30.033 30.300 -0.078 0.000 0.889 171 R HN 0.293 nan 8.270 nan 0.000 0.452 172 I N 0.653 121.110 120.570 -0.189 0.000 2.333 172 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 172 I C 2.274 178.214 176.117 -0.295 0.000 1.106 172 I CA 0.771 61.860 61.300 -0.352 0.000 1.411 172 I CB -0.285 37.346 38.000 -0.615 0.000 1.082 172 I HN 0.008 nan 8.210 nan 0.000 0.420 173 L N 0.884 122.038 121.223 -0.114 0.000 2.021 173 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 173 L C 2.751 179.607 176.870 -0.024 0.000 1.074 173 L CA 1.694 56.544 54.840 0.016 0.000 0.760 173 L CB -0.659 41.471 42.059 0.118 0.000 0.889 173 L HN 0.282 nan 8.230 nan 0.000 0.433 174 A N -1.809 120.989 122.820 -0.038 0.000 2.121 174 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 174 A C 0.907 178.464 177.584 -0.046 0.000 1.154 174 A CA 1.335 53.355 52.037 -0.030 0.000 0.679 174 A CB -0.251 18.735 19.000 -0.023 0.000 0.795 174 A HN 0.527 nan 8.150 nan 0.000 0.458 175 T N 0.000 114.500 114.554 -0.091 0.000 3.816 175 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 175 T CA 0.000 62.036 62.100 -0.106 0.000 1.349 175 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658