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 2reg_1_A DATA FIRST_RESID 29 DATA SEQUENCE EPEScGTVRF SDVGWTDITA TTATATTILE ALGYETDVKV LSVPVTYTSL DATA SEQUENCE KNKDIDVFLG NWMPTMEADI APYREDKSVE TVRENLAGAK YTLATNAKGA DATA SEQUENCE ELGIKDFKDI AAHKDELDGK IYGIEPGNDG NRLIIDMVEK GTFDLKGFEV DATA SEQUENCE VESSEQGMLA QVARAEKSGD PIVFLGWEPH PMNANFKLTY LSGGDDVFGP DATA SEQUENCE NYGGATVHTN VRAGYTTEcP NVDKLLQNLS FSLQMENEIM GKILNDGEDP DATA SEQUENCE EKAAAAWLKD NPQSIEPWLS GVATKDGGDG LAAVKAALGL 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.604 176.600 0.006 0.000 1.382 29 E CA 0.000 56.404 56.400 0.006 0.000 0.976 29 E CB 0.000 29.723 29.700 0.038 0.000 0.812 30 P HA 0.107 nan 4.420 nan 0.000 0.230 30 P C 0.161 177.471 177.300 0.016 0.000 1.791 30 P CA 0.285 63.388 63.100 0.005 0.000 1.020 30 P CB 0.549 32.250 31.700 0.002 0.000 1.977 31 E N 1.098 121.309 120.200 0.018 0.000 5.080 31 E HA -0.329 4.041 4.350 0.033 0.000 0.168 31 E C 1.455 178.081 176.600 0.042 0.000 1.286 31 E CA 2.526 58.940 56.400 0.023 0.000 2.223 31 E CB -1.887 27.823 29.700 0.017 0.000 1.857 31 E HN 0.394 nan 8.360 nan 0.000 0.388 32 S N -0.846 114.882 115.700 0.047 0.000 2.419 32 S HA -0.147 4.343 4.470 0.033 0.000 0.233 32 S C 2.090 176.750 174.600 0.100 0.000 1.016 32 S CA 1.258 59.497 58.200 0.065 0.000 0.974 32 S CB -0.668 62.568 63.200 0.061 0.000 0.786 32 S HN 0.505 nan 8.310 nan 0.000 0.492 33 c N 1.815 120.477 118.600 0.103 0.000 2.456 33 c HA 0.230 4.820 4.570 0.033 0.000 0.279 33 c C 2.848 177.106 174.090 0.279 0.000 1.427 33 c CA -0.037 56.388 56.329 0.161 0.000 1.778 33 c CB -1.922 40.657 42.510 0.115 0.000 1.842 33 c HN 0.772 nan 8.230 nan 0.000 0.531 34 G N -0.016 108.898 108.800 0.191 0.000 2.470 34 G HA2 -0.046 3.934 3.960 0.033 0.000 0.220 34 G HA3 -0.046 3.934 3.960 0.033 0.000 0.220 34 G C 0.607 175.646 174.900 0.232 0.000 1.121 34 G CA 1.025 46.228 45.100 0.172 0.000 0.766 34 G HN 0.522 nan 8.290 nan 0.000 0.553 35 T N 0.487 115.156 114.554 0.192 0.000 2.815 35 T HA 0.475 4.845 4.350 0.033 0.000 0.289 35 T C -0.662 174.126 174.700 0.146 0.000 1.000 35 T CA -0.436 61.763 62.100 0.165 0.000 0.958 35 T CB 2.354 71.286 68.868 0.106 0.000 0.944 35 T HN -0.098 nan 8.240 nan 0.000 0.442 36 V N 4.956 124.959 119.914 0.147 0.000 2.364 36 V HA 0.426 4.566 4.120 0.033 0.000 0.272 36 V C 0.404 176.497 176.094 -0.002 0.000 1.036 36 V CA -0.849 61.473 62.300 0.036 0.000 0.880 36 V CB 0.816 32.642 31.823 0.005 0.000 0.991 36 V HN 0.695 nan 8.190 nan 0.000 0.460 37 R N 4.225 124.642 120.500 -0.137 0.000 2.229 37 R HA 0.584 4.944 4.340 0.033 0.000 0.328 37 R C -1.143 175.010 176.300 -0.247 0.000 1.009 37 R CA -0.138 55.908 56.100 -0.089 0.000 0.864 37 R CB 0.977 31.228 30.300 -0.082 0.000 1.085 37 R HN 0.530 nan 8.270 nan 0.000 0.453 38 F N 0.045 119.958 119.950 -0.062 0.000 2.470 38 F HA 0.341 4.887 4.527 0.032 0.000 0.329 38 F C 0.799 176.563 175.800 -0.060 0.000 1.072 38 F CA -0.631 57.338 58.000 -0.052 0.000 0.989 38 F CB 2.051 41.032 39.000 -0.031 0.000 1.193 38 F HN 0.296 nan 8.300 nan 0.000 0.481 39 S N 1.175 116.970 115.700 0.159 0.000 2.462 39 S HA 0.348 4.838 4.470 0.033 0.000 0.294 39 S C -1.318 173.355 174.600 0.123 0.000 1.144 39 S CA -0.548 57.671 58.200 0.031 0.000 1.088 39 S CB 0.581 63.648 63.200 -0.221 0.000 1.009 39 S HN 0.606 nan 8.310 nan 0.000 0.484 40 D N 4.184 124.574 120.400 -0.017 0.000 2.462 40 D HA 0.299 4.959 4.640 0.033 0.000 0.245 40 D C 0.880 177.039 176.300 -0.234 0.000 1.122 40 D CA -0.656 53.293 54.000 -0.084 0.000 0.864 40 D CB 1.397 42.147 40.800 -0.082 0.000 1.098 40 D HN 0.303 nan 8.370 nan 0.000 0.541 41 V N 3.171 122.819 119.914 -0.443 0.000 2.809 41 V HA 0.162 4.302 4.120 0.033 0.000 0.256 41 V C 1.953 177.675 176.094 -0.621 0.000 1.080 41 V CA 1.430 63.322 62.300 -0.679 0.000 1.102 41 V CB -0.564 30.523 31.823 -1.228 0.000 0.705 41 V HN 0.900 nan 8.190 nan 0.000 0.475 42 G N -2.360 106.121 108.800 -0.533 0.000 2.255 42 G HA2 -0.169 3.811 3.960 0.033 0.000 0.196 42 G HA3 -0.169 3.811 3.960 0.033 0.000 0.196 42 G C -0.085 174.762 174.900 -0.089 0.000 0.998 42 G CA -0.292 44.658 45.100 -0.250 0.000 0.656 42 G HN 0.302 nan 8.290 nan 0.000 0.490 43 W N 1.596 122.917 121.300 0.035 0.000 2.170 43 W HA 0.436 5.120 4.660 0.041 0.000 0.342 43 W C 1.363 177.944 176.519 0.103 0.000 1.294 43 W CA 0.411 57.802 57.345 0.076 0.000 1.246 43 W CB -0.721 28.715 29.460 -0.041 0.000 1.156 43 W HN 0.021 nan 8.180 nan 0.000 0.572 44 T N 1.042 115.839 114.554 0.405 0.000 2.759 44 T HA -0.259 4.111 4.350 0.033 0.000 0.269 44 T C 1.475 176.280 174.700 0.176 0.000 1.042 44 T CA 2.078 64.313 62.100 0.226 0.000 1.140 44 T CB -0.235 68.733 68.868 0.166 0.000 0.864 44 T HN 0.529 nan 8.240 nan 0.000 0.455 45 D N 1.250 121.824 120.400 0.291 0.000 2.097 45 D HA -0.089 4.571 4.640 0.033 0.000 0.197 45 D C 2.148 178.512 176.300 0.108 0.000 0.984 45 D CA 0.782 54.900 54.000 0.196 0.000 0.826 45 D CB -0.575 40.423 40.800 0.329 0.000 0.973 45 D HN 0.357 nan 8.370 nan 0.000 0.460 46 I N 1.348 122.056 120.570 0.231 0.000 2.394 46 I HA -0.159 4.031 4.170 0.033 0.000 0.251 46 I C 1.970 178.065 176.117 -0.037 0.000 1.136 46 I CA 1.222 62.582 61.300 0.100 0.000 1.425 46 I CB -0.547 37.540 38.000 0.145 0.000 1.079 46 I HN -0.049 nan 8.210 nan 0.000 0.425 47 T N 0.702 115.245 114.554 -0.019 0.000 2.821 47 T HA -0.070 4.300 4.350 0.033 0.000 0.267 47 T C 1.967 176.602 174.700 -0.108 0.000 1.046 47 T CA 1.310 63.371 62.100 -0.065 0.000 1.139 47 T CB -0.470 68.380 68.868 -0.028 0.000 0.871 47 T HN 0.483 nan 8.240 nan 0.000 0.454 48 A N 1.952 124.704 122.820 -0.113 0.000 1.873 48 A HA -0.103 4.237 4.320 0.033 0.000 0.215 48 A C 2.653 180.060 177.584 -0.295 0.000 1.186 48 A CA 2.145 54.075 52.037 -0.178 0.000 0.616 48 A CB -1.271 17.621 19.000 -0.179 0.000 0.823 48 A HN 0.608 nan 8.150 nan 0.000 0.442 49 T N -3.004 111.309 114.554 -0.401 0.000 2.821 49 T HA -0.124 4.246 4.350 0.033 0.000 0.267 49 T C 1.805 176.298 174.700 -0.346 0.000 1.046 49 T CA 2.013 63.735 62.100 -0.631 0.000 1.139 49 T CB -1.016 67.356 68.868 -0.828 0.000 0.871 49 T HN 0.317 nan 8.240 nan 0.000 0.454 50 T N 2.197 116.580 114.554 -0.285 0.000 2.777 50 T HA 0.127 4.497 4.350 0.033 0.000 0.266 50 T C 2.492 176.956 174.700 -0.393 0.000 1.040 50 T CA 1.194 63.066 62.100 -0.381 0.000 1.141 50 T CB -0.787 67.894 68.868 -0.313 0.000 0.868 50 T HN 0.590 nan 8.240 nan 0.000 0.444 51 A N 1.286 123.955 122.820 -0.253 0.000 1.933 51 A HA -0.116 4.224 4.320 0.033 0.000 0.218 51 A C 2.532 180.039 177.584 -0.129 0.000 1.175 51 A CA 1.963 53.896 52.037 -0.174 0.000 0.628 51 A CB -1.186 17.747 19.000 -0.113 0.000 0.814 51 A HN 0.468 nan 8.150 nan 0.000 0.444 52 T N 0.272 114.747 114.554 -0.131 0.000 2.708 52 T HA -0.023 4.347 4.350 0.033 0.000 0.266 52 T C 2.262 176.937 174.700 -0.041 0.000 1.037 52 T CA 1.624 63.699 62.100 -0.042 0.000 1.146 52 T CB -0.459 68.378 68.868 -0.051 0.000 0.865 52 T HN 0.599 nan 8.240 nan 0.000 0.435 53 A N 1.850 124.596 122.820 -0.123 0.000 1.877 53 A HA -0.142 4.198 4.320 0.033 0.000 0.216 53 A C 2.649 180.164 177.584 -0.115 0.000 1.186 53 A CA 2.380 54.349 52.037 -0.114 0.000 0.620 53 A CB -1.339 17.565 19.000 -0.159 0.000 0.822 53 A HN 0.639 nan 8.150 nan 0.000 0.443 54 T N -3.377 111.028 114.554 -0.248 0.000 2.867 54 T HA -0.120 4.250 4.350 0.033 0.000 0.268 54 T C 1.798 176.490 174.700 -0.013 0.000 1.057 54 T CA 2.000 64.017 62.100 -0.138 0.000 1.136 54 T CB -0.999 67.749 68.868 -0.200 0.000 0.874 54 T HN 0.316 nan 8.240 nan 0.000 0.466 55 T N 2.236 116.786 114.554 -0.007 0.000 2.684 55 T HA 0.050 4.420 4.350 0.033 0.000 0.267 55 T C 1.896 176.648 174.700 0.088 0.000 1.036 55 T CA 1.541 63.670 62.100 0.049 0.000 1.148 55 T CB -0.465 68.444 68.868 0.068 0.000 0.863 55 T HN 0.413 nan 8.240 nan 0.000 0.436 56 I N 0.436 121.066 120.570 0.100 0.000 2.202 56 I HA -0.104 4.086 4.170 0.033 0.000 0.242 56 I C 2.305 178.506 176.117 0.141 0.000 1.091 56 I CA 1.081 62.462 61.300 0.135 0.000 1.368 56 I CB -0.358 37.734 38.000 0.153 0.000 1.058 56 I HN 0.178 nan 8.210 nan 0.000 0.410 57 L N 0.338 121.636 121.223 0.126 0.000 2.046 57 L HA -0.223 4.137 4.340 0.033 0.000 0.208 57 L C 2.470 179.494 176.870 0.256 0.000 1.077 57 L CA 1.578 56.521 54.840 0.173 0.000 0.747 57 L CB -0.473 41.662 42.059 0.127 0.000 0.896 57 L HN 0.254 nan 8.230 nan 0.000 0.432 58 E N -0.243 120.061 120.200 0.174 0.000 2.150 58 E HA -0.167 4.203 4.350 0.033 0.000 0.193 58 E C 2.227 178.903 176.600 0.126 0.000 0.985 58 E CA 0.908 57.397 56.400 0.148 0.000 0.814 58 E CB -0.118 29.642 29.700 0.100 0.000 0.752 58 E HN 0.488 nan 8.360 nan 0.000 0.466 59 A N 0.834 123.728 122.820 0.124 0.000 2.015 59 A HA -0.102 4.238 4.320 0.033 0.000 0.219 59 A C 1.985 179.641 177.584 0.120 0.000 1.163 59 A CA 0.858 52.960 52.037 0.108 0.000 0.646 59 A CB -0.318 18.747 19.000 0.108 0.000 0.806 59 A HN 0.159 nan 8.150 nan 0.000 0.448 60 L N -1.461 119.869 121.223 0.179 0.000 2.591 60 L HA 0.193 4.553 4.340 0.033 0.000 0.228 60 L C 1.643 178.580 176.870 0.112 0.000 1.133 60 L CA 0.568 55.532 54.840 0.208 0.000 0.880 60 L CB -0.038 42.242 42.059 0.367 0.000 1.033 60 L HN 0.577 nan 8.230 nan 0.000 0.450 61 G N -1.435 107.413 108.800 0.080 0.000 2.159 61 G HA2 -0.292 3.688 3.960 0.033 0.000 0.227 61 G HA3 -0.292 3.688 3.960 0.033 0.000 0.227 61 G C -0.047 174.791 174.900 -0.103 0.000 0.986 61 G CA -0.492 44.583 45.100 -0.042 0.000 0.651 61 G HN 0.226 nan 8.290 nan 0.000 0.523 62 Y N 1.285 121.621 120.300 0.059 0.000 2.307 62 Y HA 0.585 5.156 4.550 0.035 0.000 0.324 62 Y C 0.911 176.854 175.900 0.071 0.000 1.238 62 Y CA -0.630 57.511 58.100 0.069 0.000 1.280 62 Y CB 0.726 39.241 38.460 0.091 0.000 1.248 62 Y HN 0.061 nan 8.280 nan 0.000 0.508 63 E N 0.939 121.278 120.200 0.232 0.000 2.283 63 E HA 0.366 4.736 4.350 0.033 0.000 0.267 63 E C -0.525 176.193 176.600 0.196 0.000 1.045 63 E CA -0.412 56.088 56.400 0.166 0.000 0.884 63 E CB 1.564 31.331 29.700 0.112 0.000 1.106 63 E HN 0.670 nan 8.360 nan 0.000 0.408 64 T N -1.683 112.966 114.554 0.159 0.000 2.907 64 T HA 0.529 4.899 4.350 0.033 0.000 0.292 64 T C -0.963 173.820 174.700 0.138 0.000 1.043 64 T CA -1.012 61.202 62.100 0.189 0.000 1.003 64 T CB 2.008 70.996 68.868 0.199 0.000 1.084 64 T HN 0.215 nan 8.240 nan 0.000 0.483 65 D N 1.047 121.543 120.400 0.160 0.000 2.686 65 D HA 0.456 5.116 4.640 0.033 0.000 0.249 65 D C -1.217 175.161 176.300 0.130 0.000 1.260 65 D CA -0.487 53.576 54.000 0.104 0.000 0.910 65 D CB 1.769 42.610 40.800 0.068 0.000 1.323 65 D HN 0.499 nan 8.370 nan 0.000 0.561 66 V N 5.012 124.975 119.914 0.083 0.000 2.350 66 V HA 0.371 4.511 4.120 0.033 0.000 0.276 66 V C 0.321 176.429 176.094 0.023 0.000 1.028 66 V CA -0.647 61.696 62.300 0.072 0.000 0.860 66 V CB 1.246 33.072 31.823 0.004 0.000 0.990 66 V HN 0.364 nan 8.190 nan 0.000 0.453 67 K N 3.610 124.018 120.400 0.013 0.000 2.185 67 K HA 0.547 4.887 4.320 0.033 0.000 0.269 67 K C -0.814 175.750 176.600 -0.061 0.000 0.987 67 K CA -0.690 55.580 56.287 -0.029 0.000 0.865 67 K CB 2.325 34.799 32.500 -0.044 0.000 1.090 67 K HN 0.426 nan 8.250 nan 0.000 0.450 68 V N 5.818 125.690 119.914 -0.070 0.000 2.427 68 V HA 0.246 4.386 4.120 0.033 0.000 0.268 68 V C 0.025 176.049 176.094 -0.115 0.000 1.046 68 V CA -0.207 62.033 62.300 -0.100 0.000 0.970 68 V CB -0.174 31.600 31.823 -0.083 0.000 1.001 68 V HN 0.554 nan 8.190 nan 0.000 0.476 69 L N 4.010 125.135 121.223 -0.164 0.000 2.393 69 L HA 0.588 4.948 4.340 0.033 0.000 0.260 69 L C 0.388 177.134 176.870 -0.206 0.000 1.002 69 L CA -0.618 54.117 54.840 -0.174 0.000 0.818 69 L CB 2.578 44.511 42.059 -0.210 0.000 1.369 69 L HN 0.655 nan 8.230 nan 0.000 0.412 70 S N 0.085 115.695 115.700 -0.150 0.000 2.596 70 S HA 0.222 4.712 4.470 0.033 0.000 0.260 70 S C 1.087 175.594 174.600 -0.156 0.000 1.336 70 S CA -0.673 57.459 58.200 -0.114 0.000 0.993 70 S CB 1.291 64.466 63.200 -0.042 0.000 0.923 70 S HN 0.343 nan 8.310 nan 0.000 0.567 71 V N 2.155 122.038 119.914 -0.051 0.000 2.255 71 V HA -0.080 4.060 4.120 0.033 0.000 0.247 71 V C -0.624 175.479 176.094 0.015 0.000 1.051 71 V CA 1.994 64.290 62.300 -0.006 0.000 1.018 71 V CB -2.010 29.946 31.823 0.221 0.000 0.641 71 V HN 0.742 nan 8.190 nan 0.000 0.445 72 P HA -0.091 nan 4.420 nan 0.000 0.216 72 P C 1.917 179.218 177.300 0.002 0.000 1.153 72 P CA 1.246 64.398 63.100 0.088 0.000 0.848 72 P CB -0.107 31.640 31.700 0.078 0.000 0.787 73 V N -0.526 119.349 119.914 -0.064 0.000 2.407 73 V HA -0.237 3.903 4.120 0.033 0.000 0.248 73 V C 2.321 178.279 176.094 -0.226 0.000 1.055 73 V CA 2.399 64.633 62.300 -0.109 0.000 1.049 73 V CB -1.879 29.885 31.823 -0.099 0.000 0.662 73 V HN 0.197 nan 8.190 nan 0.000 0.455 74 T N -0.644 113.687 114.554 -0.372 0.000 2.665 74 T HA -0.262 4.108 4.350 0.033 0.000 0.268 74 T C 1.725 176.007 174.700 -0.695 0.000 1.035 74 T CA 2.296 64.003 62.100 -0.655 0.000 1.151 74 T CB -0.397 67.782 68.868 -1.148 0.000 0.862 74 T HN 0.551 nan 8.240 nan 0.000 0.438 75 Y N 1.126 121.148 120.300 -0.463 0.000 2.263 75 Y HA -0.082 4.487 4.550 0.032 0.000 0.292 75 Y C 3.030 178.492 175.900 -0.730 0.000 1.130 75 Y CA 0.913 58.586 58.100 -0.711 0.000 1.179 75 Y CB -0.719 37.179 38.460 -0.938 0.000 0.998 75 Y HN 0.151 nan 8.280 nan 0.000 0.532 76 T N -0.851 113.557 114.554 -0.243 0.000 2.720 76 T HA -0.194 4.176 4.350 0.033 0.000 0.268 76 T C 2.087 176.743 174.700 -0.073 0.000 1.037 76 T CA 1.787 63.865 62.100 -0.036 0.000 1.144 76 T CB -0.370 68.515 68.868 0.029 0.000 0.864 76 T HN 0.272 nan 8.240 nan 0.000 0.444 77 S N 1.145 116.755 115.700 -0.150 0.000 2.387 77 S HA 0.094 4.584 4.470 0.033 0.000 0.226 77 S C 2.038 176.553 174.600 -0.142 0.000 1.026 77 S CA 0.652 58.770 58.200 -0.137 0.000 0.972 77 S CB -0.392 62.706 63.200 -0.170 0.000 0.814 77 S HN 0.326 nan 8.310 nan 0.000 0.477 78 L N 1.540 122.641 121.223 -0.203 0.000 2.017 78 L HA -0.141 4.219 4.340 0.033 0.000 0.208 78 L C 2.583 179.412 176.870 -0.068 0.000 1.073 78 L CA 1.387 56.128 54.840 -0.164 0.000 0.745 78 L CB -0.432 41.507 42.059 -0.200 0.000 0.894 78 L HN 0.256 nan 8.230 nan 0.000 0.432 79 K N 0.145 120.527 120.400 -0.029 0.000 2.032 79 K HA -0.195 4.145 4.320 0.033 0.000 0.209 79 K C 1.665 178.298 176.600 0.054 0.000 1.048 79 K CA 1.704 58.046 56.287 0.091 0.000 0.927 79 K CB -0.027 32.634 32.500 0.268 0.000 0.712 79 K HN 0.263 nan 8.250 nan 0.000 0.441 80 N N 1.145 119.860 118.700 0.025 0.000 2.571 80 N HA -0.051 4.709 4.740 0.033 0.000 0.189 80 N C -0.401 175.107 175.510 -0.003 0.000 1.154 80 N CA 0.673 53.731 53.050 0.014 0.000 0.907 80 N CB 0.179 38.669 38.487 0.005 0.000 0.977 80 N HN 0.223 nan 8.380 nan 0.000 0.449 81 K N -0.610 119.779 120.400 -0.018 0.000 3.230 81 K HA -0.160 4.180 4.320 0.033 0.000 0.285 81 K C -0.485 176.091 176.600 -0.041 0.000 1.196 81 K CA 0.734 57.005 56.287 -0.027 0.000 0.838 81 K CB -1.081 31.420 32.500 0.002 0.000 1.262 81 K HN 0.148 nan 8.250 nan 0.000 0.492 82 D N 0.358 120.724 120.400 -0.057 0.000 2.333 82 D HA 0.110 4.770 4.640 0.033 0.000 0.208 82 D C 1.039 177.288 176.300 -0.085 0.000 0.984 82 D CA 0.986 54.951 54.000 -0.059 0.000 0.873 82 D CB 0.139 40.906 40.800 -0.055 0.000 0.935 82 D HN 0.597 nan 8.370 nan 0.000 0.521 83 I N -3.315 117.180 120.570 -0.126 0.000 3.074 83 I HA 0.386 4.576 4.170 0.033 0.000 0.310 83 I C -0.173 175.796 176.117 -0.246 0.000 1.153 83 I CA -0.816 60.382 61.300 -0.170 0.000 0.993 83 I CB 2.512 40.404 38.000 -0.180 0.000 1.237 83 I HN -0.435 nan 8.210 nan 0.000 0.443 84 D N 1.821 122.001 120.400 -0.368 0.000 2.394 84 D HA 0.210 4.870 4.640 0.033 0.000 0.226 84 D C 0.292 176.187 176.300 -0.676 0.000 0.990 84 D CA 1.105 54.732 54.000 -0.621 0.000 0.902 84 D CB 1.307 41.609 40.800 -0.829 0.000 1.038 84 D HN 0.311 nan 8.370 nan 0.000 0.499 85 V N 0.942 120.500 119.914 -0.594 0.000 2.876 85 V HA 0.459 4.599 4.120 0.033 0.000 0.312 85 V C -1.390 174.625 176.094 -0.132 0.000 1.085 85 V CA -0.974 61.038 62.300 -0.480 0.000 0.945 85 V CB 2.895 34.214 31.823 -0.840 0.000 1.017 85 V HN -0.039 nan 8.190 nan 0.000 0.428 86 F N 3.786 123.634 119.950 -0.169 0.000 2.585 86 F HA 0.587 5.135 4.527 0.035 0.000 0.319 86 F C -0.020 175.808 175.800 0.046 0.000 1.165 86 F CA -0.962 56.999 58.000 -0.065 0.000 0.949 86 F CB 1.719 40.604 39.000 -0.192 0.000 1.218 86 F HN 0.343 nan 8.300 nan 0.000 0.453 87 L N 4.785 125.828 121.223 -0.299 0.000 2.607 87 L HA 0.299 4.659 4.340 0.033 0.000 0.228 87 L C 1.428 178.020 176.870 -0.463 0.000 1.123 87 L CA 0.580 55.273 54.840 -0.246 0.000 0.890 87 L CB 0.103 42.157 42.059 -0.008 0.000 1.103 87 L HN 0.864 nan 8.230 nan 0.000 0.468 88 G N -0.433 107.621 108.800 -1.243 0.000 4.044 88 G HA2 -0.023 3.957 3.960 0.033 0.000 0.297 88 G HA3 -0.023 3.957 3.960 0.033 0.000 0.297 88 G C 0.011 174.819 174.900 -0.155 0.000 1.101 88 G CA -0.343 44.390 45.100 -0.612 0.000 0.884 88 G HN 0.103 nan 8.290 nan 0.000 0.538 89 N N 0.936 119.565 118.700 -0.119 0.000 2.421 89 N HA 0.080 4.840 4.740 0.033 0.000 0.260 89 N C -0.724 174.983 175.510 0.329 0.000 1.173 89 N CA -0.631 52.629 53.050 0.350 0.000 0.960 89 N CB 0.049 38.747 38.487 0.351 0.000 1.273 89 N HN 0.174 nan 8.380 nan 0.000 0.497 90 W N 4.652 126.065 121.300 0.188 0.000 2.322 90 W HA 0.377 5.056 4.660 0.033 0.000 0.307 90 W C 0.006 176.622 176.519 0.162 0.000 1.220 90 W CA -0.501 56.918 57.345 0.122 0.000 1.210 90 W CB 0.621 30.067 29.460 -0.024 0.000 1.223 90 W HN 0.167 nan 8.180 nan 0.000 0.511 91 M N 6.127 125.907 119.600 0.299 0.000 2.464 91 M HA 0.234 4.734 4.480 0.033 0.000 0.308 91 M C -1.686 174.738 176.300 0.206 0.000 1.127 91 M CA -2.464 52.962 55.300 0.210 0.000 0.913 91 M CB 2.075 34.739 32.600 0.107 0.000 1.689 91 M HN 0.175 nan 8.290 nan 0.000 0.445 92 P HA 0.056 nan 4.420 nan 0.000 0.255 92 P C 1.009 178.369 177.300 0.100 0.000 1.248 92 P CA 0.643 63.808 63.100 0.107 0.000 0.807 92 P CB -0.189 31.551 31.700 0.066 0.000 1.150 93 T N -2.909 111.745 114.554 0.166 0.000 2.833 93 T HA -0.058 4.312 4.350 0.033 0.000 0.269 93 T C 1.726 176.481 174.700 0.092 0.000 1.054 93 T CA 0.929 63.083 62.100 0.090 0.000 1.135 93 T CB -0.969 67.997 68.868 0.164 0.000 0.869 93 T HN 0.031 nan 8.240 nan 0.000 0.466 94 M N 0.906 120.606 119.600 0.166 0.000 2.628 94 M HA 0.205 4.705 4.480 0.033 0.000 0.232 94 M C 2.023 178.352 176.300 0.048 0.000 1.128 94 M CA 0.266 55.655 55.300 0.149 0.000 1.040 94 M CB -0.150 32.612 32.600 0.269 0.000 1.608 94 M HN 0.252 nan 8.290 nan 0.000 0.507 95 E N 1.827 122.041 120.200 0.023 0.000 2.086 95 E HA -0.223 4.147 4.350 0.033 0.000 0.200 95 E C 1.809 178.386 176.600 -0.038 0.000 1.012 95 E CA 2.437 58.827 56.400 -0.017 0.000 0.812 95 E CB -0.065 29.624 29.700 -0.019 0.000 0.743 95 E HN 0.457 nan 8.360 nan 0.000 0.453 96 A N 0.488 123.291 122.820 -0.028 0.000 1.969 96 A HA -0.170 4.170 4.320 0.033 0.000 0.218 96 A C 1.888 179.456 177.584 -0.026 0.000 1.169 96 A CA 1.727 53.747 52.037 -0.028 0.000 0.635 96 A CB -0.510 18.478 19.000 -0.020 0.000 0.810 96 A HN 0.347 nan 8.150 nan 0.000 0.445 97 D N -0.482 119.897 120.400 -0.034 0.000 2.123 97 D HA -0.072 4.588 4.640 0.033 0.000 0.200 97 D C 1.797 177.934 176.300 -0.271 0.000 0.976 97 D CA 1.250 55.209 54.000 -0.069 0.000 0.831 97 D CB -0.100 40.700 40.800 -0.000 0.000 0.974 97 D HN 0.523 nan 8.370 nan 0.000 0.469 98 I N 0.572 120.912 120.570 -0.382 0.000 3.035 98 I HA -0.043 4.147 4.170 0.033 0.000 0.271 98 I C 2.242 178.304 176.117 -0.092 0.000 1.190 98 I CA 0.257 61.279 61.300 -0.464 0.000 1.472 98 I CB 0.152 37.900 38.000 -0.421 0.000 1.116 98 I HN -0.178 nan 8.210 nan 0.000 0.443 99 A N 2.328 125.103 122.820 -0.074 0.000 1.884 99 A HA -0.194 4.146 4.320 0.033 0.000 0.219 99 A C -0.175 177.370 177.584 -0.066 0.000 1.197 99 A CA 2.306 54.311 52.037 -0.054 0.000 0.637 99 A CB -2.240 16.727 19.000 -0.055 0.000 0.827 99 A HN 0.353 nan 8.150 nan 0.000 0.450 100 P HA -0.129 nan 4.420 nan 0.000 0.219 100 P C 0.721 177.832 177.300 -0.314 0.000 1.146 100 P CA 1.235 64.176 63.100 -0.266 0.000 0.808 100 P CB -0.166 31.270 31.700 -0.440 0.000 0.779 101 Y N -1.188 119.077 120.300 -0.059 0.000 2.397 101 Y HA 0.103 4.673 4.550 0.032 0.000 0.292 101 Y C 2.719 178.613 175.900 -0.011 0.000 1.115 101 Y CA 0.460 58.548 58.100 -0.020 0.000 1.208 101 Y CB -0.481 37.983 38.460 0.008 0.000 1.046 101 Y HN -0.202 nan 8.280 nan 0.000 0.552 102 R N 1.095 121.659 120.500 0.106 0.000 2.092 102 R HA -0.166 4.194 4.340 0.033 0.000 0.231 102 R C 1.621 177.935 176.300 0.022 0.000 1.119 102 R CA 1.780 57.912 56.100 0.053 0.000 0.970 102 R CB -0.083 30.227 30.300 0.017 0.000 0.864 102 R HN 0.399 nan 8.270 nan 0.000 0.440 103 E N 0.535 120.730 120.200 -0.009 0.000 2.031 103 E HA -0.191 4.179 4.350 0.033 0.000 0.193 103 E C 1.328 177.916 176.600 -0.020 0.000 0.994 103 E CA 1.560 57.944 56.400 -0.026 0.000 0.800 103 E CB -0.078 29.590 29.700 -0.052 0.000 0.752 103 E HN 0.563 nan 8.360 nan 0.000 0.447 104 D N 0.036 120.418 120.400 -0.029 0.000 2.349 104 D HA -0.078 4.582 4.640 0.033 0.000 0.224 104 D C 0.043 176.355 176.300 0.020 0.000 1.029 104 D CA 0.272 54.262 54.000 -0.016 0.000 0.879 104 D CB -0.104 40.670 40.800 -0.043 0.000 0.906 104 D HN 0.006 nan 8.370 nan 0.000 0.528 105 K N -0.859 119.564 120.400 0.039 0.000 3.209 105 K HA -0.203 4.137 4.320 0.033 0.000 0.289 105 K C 1.042 177.688 176.600 0.077 0.000 1.191 105 K CA 0.833 57.153 56.287 0.055 0.000 0.851 105 K CB -2.112 30.410 32.500 0.037 0.000 1.242 105 K HN 0.406 nan 8.250 nan 0.000 0.480 106 S N -1.056 114.710 115.700 0.110 0.000 2.489 106 S HA 0.082 4.572 4.470 0.033 0.000 0.228 106 S C 0.761 175.444 174.600 0.139 0.000 0.995 106 S CA 0.300 58.579 58.200 0.132 0.000 0.934 106 S CB 0.480 63.791 63.200 0.183 0.000 0.771 106 S HN 0.102 nan 8.310 nan 0.000 0.522 107 V N 1.624 121.635 119.914 0.162 0.000 2.588 107 V HA 0.488 4.628 4.120 0.033 0.000 0.304 107 V C -0.713 175.454 176.094 0.121 0.000 1.042 107 V CA -0.802 61.586 62.300 0.146 0.000 0.877 107 V CB 1.909 33.861 31.823 0.213 0.000 0.996 107 V HN 0.319 nan 8.190 nan 0.000 0.425 108 E N 1.598 121.857 120.200 0.099 0.000 2.221 108 E HA 0.579 4.949 4.350 0.033 0.000 0.268 108 E C -0.888 175.766 176.600 0.090 0.000 0.933 108 E CA -0.667 55.783 56.400 0.083 0.000 0.809 108 E CB 2.084 31.827 29.700 0.073 0.000 1.190 108 E HN 0.607 nan 8.360 nan 0.000 0.406 109 T N 1.750 116.349 114.554 0.075 0.000 2.770 109 T HA 0.145 4.515 4.350 0.033 0.000 0.297 109 T C 0.918 175.662 174.700 0.074 0.000 0.997 109 T CA -0.435 61.712 62.100 0.079 0.000 0.949 109 T CB 1.113 70.008 68.868 0.045 0.000 0.941 109 T HN 0.186 nan 8.240 nan 0.000 0.457 110 V N 3.248 123.208 119.914 0.075 0.000 2.379 110 V HA 0.224 4.364 4.120 0.033 0.000 0.243 110 V C 1.212 177.337 176.094 0.051 0.000 1.035 110 V CA 1.099 63.432 62.300 0.056 0.000 1.035 110 V CB -0.159 31.690 31.823 0.042 0.000 0.673 110 V HN 0.674 nan 8.190 nan 0.000 0.457 111 R N -0.259 120.279 120.500 0.064 0.000 2.664 111 R HA 0.253 4.613 4.340 0.033 0.000 0.266 111 R C -1.287 175.033 176.300 0.034 0.000 1.046 111 R CA -0.582 55.538 56.100 0.032 0.000 0.885 111 R CB 1.944 32.223 30.300 -0.036 0.000 1.254 111 R HN 0.335 nan 8.270 nan 0.000 0.465 112 E N 2.064 122.234 120.200 -0.051 0.000 2.105 112 E HA 0.033 4.403 4.350 0.033 0.000 0.285 112 E C 0.192 176.632 176.600 -0.266 0.000 1.055 112 E CA -0.161 56.036 56.400 -0.339 0.000 0.843 112 E CB 0.546 30.054 29.700 -0.319 0.000 1.067 112 E HN 0.564 nan 8.360 nan 0.000 0.398 113 N N 4.453 122.986 118.700 -0.277 0.000 2.373 113 N HA 0.055 4.815 4.740 0.033 0.000 0.181 113 N C -0.448 174.989 175.510 -0.122 0.000 1.082 113 N CA -0.058 52.860 53.050 -0.220 0.000 0.885 113 N CB 0.423 38.813 38.487 -0.162 0.000 0.977 113 N HN 0.327 nan 8.380 nan 0.000 0.462 114 L N -0.209 120.901 121.223 -0.189 0.000 2.543 114 L HA 0.765 5.125 4.340 0.033 0.000 0.265 114 L C -1.642 175.097 176.870 -0.218 0.000 0.945 114 L CA -0.779 53.973 54.840 -0.147 0.000 0.869 114 L CB 1.762 43.733 42.059 -0.145 0.000 1.294 114 L HN 0.157 nan 8.230 nan 0.000 0.405 115 A N 2.712 125.453 122.820 -0.131 0.000 2.330 115 A HA 0.786 5.126 4.320 0.033 0.000 0.329 115 A C 0.841 178.384 177.584 -0.069 0.000 1.135 115 A CA -0.014 51.957 52.037 -0.109 0.000 0.817 115 A CB 1.258 20.217 19.000 -0.068 0.000 1.269 115 A HN 2.046 nan 8.150 nan 0.000 0.469 116 G N -1.090 107.681 108.800 -0.048 0.000 2.147 116 G HA2 0.202 4.182 3.960 0.033 0.000 0.244 116 G HA3 0.202 4.182 3.960 0.033 0.000 0.244 116 G C 0.550 175.449 174.900 -0.002 0.000 1.005 116 G CA 0.561 45.654 45.100 -0.013 0.000 0.713 116 G HN 2.041 nan 8.290 nan 0.000 0.515 117 A N -0.258 122.539 122.820 -0.037 0.000 2.259 117 A HA 0.844 5.184 4.320 0.033 0.000 0.278 117 A C 0.560 178.227 177.584 0.139 0.000 1.107 117 A CA 0.645 52.696 52.037 0.023 0.000 0.828 117 A CB 0.700 19.557 19.000 -0.238 0.000 1.111 117 A HN 1.343 nan 8.150 nan 0.000 0.498 118 K N -0.852 119.730 120.400 0.303 0.000 2.532 118 K HA 0.579 4.919 4.320 0.033 0.000 0.265 118 K C -2.412 174.537 176.600 0.582 0.000 0.948 118 K CA -0.588 55.889 56.287 0.317 0.000 0.842 118 K CB 1.830 34.357 32.500 0.045 0.000 1.392 118 K HN 0.638 nan 8.250 nan 0.000 0.436 119 Y N 0.858 121.375 120.300 0.360 0.000 2.287 119 Y HA 0.441 5.006 4.550 0.025 0.000 0.321 119 Y C -1.548 174.521 175.900 0.282 0.000 1.173 119 Y CA -0.242 58.072 58.100 0.357 0.000 1.124 119 Y CB 1.683 40.338 38.460 0.326 0.000 1.201 119 Y HN 0.999 nan 8.280 nan 0.000 0.421 120 T N 4.594 119.186 114.554 0.062 0.000 2.661 120 T HA 0.531 4.901 4.350 0.033 0.000 0.305 120 T C -1.543 172.853 174.700 -0.507 0.000 1.441 120 T CA -0.687 61.119 62.100 -0.490 0.000 0.999 120 T CB 0.704 69.576 68.868 0.006 0.000 1.650 120 T HN 0.477 nan 8.240 nan 0.000 0.489 121 L N 1.790 122.654 121.223 -0.598 0.000 2.426 121 L HA 0.633 4.993 4.340 0.033 0.000 0.271 121 L C 0.492 177.062 176.870 -0.499 0.000 1.169 121 L CA -0.305 54.164 54.840 -0.617 0.000 0.836 121 L CB 0.788 42.298 42.059 -0.915 0.000 1.112 121 L HN 0.802 nan 8.230 nan 0.000 0.465 122 A N 2.337 124.685 122.820 -0.786 0.000 2.479 122 A HA 0.806 5.146 4.320 0.033 0.000 0.296 122 A C -0.617 176.400 177.584 -0.944 0.000 1.121 122 A CA -0.443 51.040 52.037 -0.922 0.000 0.743 122 A CB 2.185 20.398 19.000 -1.313 0.000 1.323 122 A HN 0.555 nan 8.150 nan 0.000 0.415 123 T N -0.260 113.941 114.554 -0.588 0.000 2.887 123 T HA 0.549 4.919 4.350 0.033 0.000 0.292 123 T C -0.420 174.230 174.700 -0.083 0.000 1.087 123 T CA -0.570 61.365 62.100 -0.273 0.000 1.009 123 T CB 0.888 69.642 68.868 -0.190 0.000 1.203 123 T HN 0.996 nan 8.240 nan 0.000 0.518 124 N N 1.312 120.040 118.700 0.047 0.000 2.418 124 N HA 0.455 5.215 4.740 0.033 0.000 0.283 124 N C 1.486 176.985 175.510 -0.018 0.000 1.267 124 N CA 0.049 53.115 53.050 0.028 0.000 0.975 124 N CB -0.273 38.212 38.487 -0.003 0.000 1.167 124 N HN 0.636 nan 8.380 nan 0.000 0.581 125 A N -0.312 122.505 122.820 -0.005 0.000 1.908 125 A HA -0.228 4.112 4.320 0.033 0.000 0.218 125 A C 2.038 179.607 177.584 -0.025 0.000 1.181 125 A CA 2.230 54.261 52.037 -0.011 0.000 0.627 125 A CB -0.802 18.201 19.000 0.005 0.000 0.818 125 A HN 0.751 nan 8.150 nan 0.000 0.445 126 K N -0.185 120.198 120.400 -0.027 0.000 2.057 126 K HA -0.010 4.330 4.320 0.033 0.000 0.206 126 K C 1.932 178.494 176.600 -0.064 0.000 1.050 126 K CA 1.621 57.887 56.287 -0.036 0.000 0.935 126 K CB -0.923 31.559 32.500 -0.030 0.000 0.715 126 K HN 0.304 nan 8.250 nan 0.000 0.439 127 G N 0.079 108.835 108.800 -0.074 0.000 2.459 127 G HA2 -0.272 3.708 3.960 0.033 0.000 0.217 127 G HA3 -0.272 3.708 3.960 0.033 0.000 0.217 127 G C 1.642 176.457 174.900 -0.141 0.000 1.183 127 G CA 1.110 46.135 45.100 -0.124 0.000 0.776 127 G HN 0.441 nan 8.290 nan 0.000 0.552 128 A N 0.498 123.262 122.820 -0.094 0.000 1.933 128 A HA -0.019 4.321 4.320 0.033 0.000 0.218 128 A C 2.145 179.693 177.584 -0.059 0.000 1.175 128 A CA 2.001 53.994 52.037 -0.074 0.000 0.628 128 A CB -0.461 18.507 19.000 -0.052 0.000 0.814 128 A HN 0.497 nan 8.150 nan 0.000 0.444 129 E N -0.782 119.387 120.200 -0.052 0.000 2.160 129 E HA -0.180 4.190 4.350 0.033 0.000 0.195 129 E C 1.174 177.750 176.600 -0.040 0.000 0.991 129 E CA 0.997 57.376 56.400 -0.035 0.000 0.810 129 E CB -0.073 29.611 29.700 -0.027 0.000 0.742 129 E HN 0.411 nan 8.360 nan 0.000 0.466 130 L N -0.652 120.518 121.223 -0.089 0.000 2.558 130 L HA 0.199 4.559 4.340 0.033 0.000 0.225 130 L C 1.436 178.237 176.870 -0.115 0.000 1.128 130 L CA 1.278 56.051 54.840 -0.111 0.000 0.868 130 L CB 0.367 42.290 42.059 -0.227 0.000 1.006 130 L HN 0.329 nan 8.230 nan 0.000 0.454 131 G N -0.351 108.392 108.800 -0.095 0.000 2.134 131 G HA2 -0.236 3.744 3.960 0.033 0.000 0.209 131 G HA3 -0.236 3.744 3.960 0.033 0.000 0.209 131 G C 0.372 175.252 174.900 -0.034 0.000 0.993 131 G CA -0.149 44.945 45.100 -0.011 0.000 0.669 131 G HN 0.258 nan 8.290 nan 0.000 0.519 132 I N 0.871 121.338 120.570 -0.171 0.000 2.311 132 I HA 0.250 4.440 4.170 0.033 0.000 0.297 132 I C 1.059 177.129 176.117 -0.078 0.000 1.131 132 I CA -0.098 61.122 61.300 -0.134 0.000 1.289 132 I CB 0.643 38.513 38.000 -0.216 0.000 1.446 132 I HN -0.082 nan 8.210 nan 0.000 0.524 133 K N 2.996 123.381 120.400 -0.025 0.000 2.450 133 K HA 0.259 4.599 4.320 0.033 0.000 0.206 133 K C -0.058 176.567 176.600 0.042 0.000 1.148 133 K CA 0.183 56.474 56.287 0.007 0.000 1.014 133 K CB 1.103 33.620 32.500 0.028 0.000 0.966 133 K HN 0.514 nan 8.250 nan 0.000 0.566 134 D N -0.981 119.430 120.400 0.019 0.000 2.661 134 D HA 0.212 4.872 4.640 0.033 0.000 0.228 134 D C 0.405 176.693 176.300 -0.021 0.000 1.183 134 D CA -0.529 53.493 54.000 0.036 0.000 0.844 134 D CB 1.319 42.130 40.800 0.019 0.000 1.555 134 D HN -0.208 nan 8.370 nan 0.000 0.453 135 F N 1.255 120.991 119.950 -0.357 0.000 2.154 135 F HA -0.199 4.349 4.527 0.035 0.000 0.301 135 F C 2.390 177.843 175.800 -0.578 0.000 1.087 135 F CA 1.030 58.669 58.000 -0.602 0.000 1.274 135 F CB 0.201 38.540 39.000 -1.101 0.000 1.009 135 F HN 0.241 nan 8.300 nan 0.000 0.485 136 K N 0.304 120.560 120.400 -0.241 0.000 2.439 136 K HA -0.112 4.228 4.320 0.033 0.000 0.197 136 K C 1.018 177.632 176.600 0.023 0.000 1.041 136 K CA 1.021 57.294 56.287 -0.024 0.000 0.970 136 K CB -0.219 32.325 32.500 0.073 0.000 0.773 136 K HN 0.143 nan 8.250 nan 0.000 0.479 137 D N -0.502 119.898 120.400 -0.000 0.000 2.346 137 D HA 0.048 4.708 4.640 0.033 0.000 0.206 137 D C 1.574 177.951 176.300 0.128 0.000 1.001 137 D CA 0.383 54.431 54.000 0.081 0.000 0.871 137 D CB 0.174 41.030 40.800 0.093 0.000 0.943 137 D HN 0.213 nan 8.370 nan 0.000 0.518 138 I N 1.634 122.202 120.570 -0.003 0.000 2.127 138 I HA -0.265 3.925 4.170 0.033 0.000 0.241 138 I C 2.538 178.722 176.117 0.111 0.000 1.075 138 I CA 1.273 62.563 61.300 -0.017 0.000 1.334 138 I CB -0.281 37.566 38.000 -0.256 0.000 1.040 138 I HN -0.079 nan 8.210 nan 0.000 0.405 139 A N 0.705 123.555 122.820 0.049 0.000 1.972 139 A HA -0.123 4.217 4.320 0.033 0.000 0.219 139 A C 2.502 180.184 177.584 0.162 0.000 1.169 139 A CA 1.686 53.834 52.037 0.184 0.000 0.635 139 A CB -0.803 18.272 19.000 0.125 0.000 0.810 139 A HN 0.456 nan 8.150 nan 0.000 0.446 140 A N -1.423 121.435 122.820 0.063 0.000 2.070 140 A HA -0.146 4.194 4.320 0.033 0.000 0.220 140 A C 1.537 178.961 177.584 -0.267 0.000 1.159 140 A CA 1.279 53.255 52.037 -0.102 0.000 0.656 140 A CB -0.617 18.284 19.000 -0.166 0.000 0.800 140 A HN 0.674 nan 8.150 nan 0.000 0.453 141 H N -0.588 118.539 119.070 0.096 0.000 2.469 141 H HA 0.094 4.669 4.556 0.033 0.000 0.286 141 H C 1.242 176.639 175.328 0.116 0.000 1.106 141 H CA 0.497 56.596 56.048 0.085 0.000 1.055 141 H CB 0.149 29.949 29.762 0.062 0.000 1.618 141 H HN 0.794 nan 8.280 nan 0.000 0.559 142 K N 0.163 120.682 120.400 0.199 0.000 2.103 142 K HA -0.144 4.196 4.320 0.033 0.000 0.207 142 K C 0.644 177.219 176.600 -0.042 0.000 1.048 142 K CA 1.534 57.877 56.287 0.093 0.000 0.930 142 K CB 0.216 32.740 32.500 0.040 0.000 0.716 142 K HN -0.009 nan 8.250 nan 0.000 0.444 143 D N 1.554 121.953 120.400 -0.001 0.000 2.117 143 D HA -0.109 4.551 4.640 0.033 0.000 0.198 143 D C 1.749 178.056 176.300 0.012 0.000 0.982 143 D CA 1.295 55.286 54.000 -0.014 0.000 0.828 143 D CB -0.117 40.680 40.800 -0.005 0.000 0.967 143 D HN 0.387 nan 8.370 nan 0.000 0.464 144 E N 0.093 120.330 120.200 0.062 0.000 2.150 144 E HA -0.014 4.356 4.350 0.033 0.000 0.193 144 E C 1.833 178.472 176.600 0.063 0.000 0.985 144 E CA 0.392 56.835 56.400 0.071 0.000 0.814 144 E CB -0.055 29.715 29.700 0.117 0.000 0.752 144 E HN 0.260 nan 8.360 nan 0.000 0.466 145 L N 0.319 121.589 121.223 0.079 0.000 2.591 145 L HA 0.067 4.427 4.340 0.033 0.000 0.228 145 L C 0.301 177.187 176.870 0.026 0.000 1.133 145 L CA -0.041 54.853 54.840 0.090 0.000 0.880 145 L CB -0.015 42.149 42.059 0.176 0.000 1.033 145 L HN 0.096 nan 8.230 nan 0.000 0.450 146 D N 1.192 121.573 120.400 -0.032 0.000 2.837 146 D HA -0.203 4.457 4.640 0.033 0.000 0.230 146 D C 1.122 177.301 176.300 -0.203 0.000 1.152 146 D CA 0.921 54.872 54.000 -0.082 0.000 0.736 146 D CB -0.996 39.790 40.800 -0.023 0.000 1.084 146 D HN 0.559 nan 8.370 nan 0.000 0.429 147 G N -0.023 108.539 108.800 -0.397 0.000 2.305 147 G HA2 -0.354 3.626 3.960 0.033 0.000 0.287 147 G HA3 -0.354 3.626 3.960 0.033 0.000 0.287 147 G C 0.171 174.696 174.900 -0.625 0.000 1.036 147 G CA 0.961 45.513 45.100 -0.914 0.000 0.887 147 G HN 0.604 nan 8.290 nan 0.000 0.505 148 K N -0.918 119.351 120.400 -0.218 0.000 2.316 148 K HA 0.768 5.108 4.320 0.033 0.000 0.251 148 K C -0.165 176.507 176.600 0.120 0.000 0.934 148 K CA -0.899 55.339 56.287 -0.081 0.000 0.802 148 K CB 2.033 34.378 32.500 -0.259 0.000 1.171 148 K HN 0.158 nan 8.250 nan 0.000 0.426 149 I N 2.471 123.058 120.570 0.029 0.000 2.498 149 I HA 0.282 4.472 4.170 0.033 0.000 0.290 149 I C -1.152 174.890 176.117 -0.124 0.000 1.032 149 I CA -0.911 60.407 61.300 0.030 0.000 1.073 149 I CB 1.273 39.291 38.000 0.031 0.000 1.251 149 I HN 0.474 nan 8.210 nan 0.000 0.426 150 Y N 4.176 124.537 120.300 0.102 0.000 2.367 150 Y HA 0.556 5.125 4.550 0.032 0.000 0.342 150 Y C 0.863 176.839 175.900 0.127 0.000 0.979 150 Y CA -0.188 57.972 58.100 0.099 0.000 1.161 150 Y CB 1.461 39.961 38.460 0.067 0.000 1.155 150 Y HN 0.618 nan 8.280 nan 0.000 0.503 151 G N 2.880 111.809 108.800 0.215 0.000 2.828 151 G HA2 0.628 4.608 3.960 0.033 0.000 0.244 151 G HA3 0.628 4.608 3.960 0.033 0.000 0.244 151 G C 0.022 175.059 174.900 0.229 0.000 1.365 151 G CA -0.737 44.489 45.100 0.210 0.000 1.041 151 G HN 0.668 nan 8.290 nan 0.000 0.560 152 I N -2.912 117.788 120.570 0.216 0.000 4.787 152 I HA 0.541 4.731 4.170 0.033 0.000 0.181 152 I C 0.154 176.384 176.117 0.188 0.000 1.094 152 I CA -0.766 60.666 61.300 0.220 0.000 1.670 152 I CB 0.469 38.615 38.000 0.245 0.000 1.325 152 I HN 0.418 nan 8.210 nan 0.000 0.439 153 E N 2.000 122.325 120.200 0.209 0.000 2.383 153 E HA 0.303 4.673 4.350 0.033 0.000 0.264 153 E C -2.638 174.041 176.600 0.133 0.000 1.050 153 E CA -2.016 54.479 56.400 0.157 0.000 0.896 153 E CB -0.196 29.589 29.700 0.143 0.000 0.982 153 E HN 0.244 nan 8.360 nan 0.000 0.424 154 P HA 0.017 nan 4.420 nan 0.000 0.264 154 P C 0.720 178.069 177.300 0.081 0.000 1.179 154 P CA 1.879 65.026 63.100 0.078 0.000 0.763 154 P CB 0.294 32.027 31.700 0.055 0.000 0.806 155 G N 1.521 110.370 108.800 0.081 0.000 2.225 155 G HA2 -0.280 3.700 3.960 0.033 0.000 0.254 155 G HA3 -0.280 3.700 3.960 0.033 0.000 0.254 155 G C 0.543 175.516 174.900 0.122 0.000 0.988 155 G CA -0.128 45.023 45.100 0.085 0.000 0.625 155 G HN 0.729 nan 8.290 nan 0.000 0.527 156 N N 1.388 120.179 118.700 0.152 0.000 2.395 156 N HA 0.054 4.814 4.740 0.033 0.000 0.246 156 N C 1.577 177.183 175.510 0.159 0.000 1.246 156 N CA 0.711 53.880 53.050 0.198 0.000 0.879 156 N CB 0.440 39.054 38.487 0.210 0.000 1.098 156 N HN 0.420 nan 8.380 nan 0.000 0.444 157 D N 2.825 123.331 120.400 0.176 0.000 2.117 157 D HA -0.130 4.530 4.640 0.033 0.000 0.198 157 D C 1.673 178.018 176.300 0.074 0.000 0.982 157 D CA 1.286 55.364 54.000 0.130 0.000 0.828 157 D CB -0.839 40.063 40.800 0.169 0.000 0.967 157 D HN 0.691 nan 8.370 nan 0.000 0.464 158 G N 0.837 109.735 108.800 0.163 0.000 2.421 158 G HA2 -0.292 3.688 3.960 0.033 0.000 0.216 158 G HA3 -0.292 3.688 3.960 0.033 0.000 0.216 158 G C 1.628 176.618 174.900 0.149 0.000 1.171 158 G CA 0.698 45.875 45.100 0.129 0.000 0.775 158 G HN 0.321 nan 8.290 nan 0.000 0.543 159 N N 0.244 119.034 118.700 0.150 0.000 2.060 159 N HA -0.199 4.561 4.740 0.033 0.000 0.195 159 N C 2.306 177.866 175.510 0.083 0.000 1.028 159 N CA 1.266 54.389 53.050 0.123 0.000 0.861 159 N CB -0.200 38.358 38.487 0.118 0.000 1.029 159 N HN 0.280 nan 8.380 nan 0.000 0.428 160 R N 1.411 121.946 120.500 0.059 0.000 2.083 160 R HA -0.112 4.248 4.340 0.033 0.000 0.237 160 R C 2.294 178.591 176.300 -0.004 0.000 1.137 160 R CA 1.104 57.221 56.100 0.028 0.000 0.951 160 R CB -0.273 30.041 30.300 0.022 0.000 0.851 160 R HN 0.202 nan 8.270 nan 0.000 0.434 161 L N 0.410 121.595 121.223 -0.064 0.000 2.046 161 L HA -0.186 4.174 4.340 0.033 0.000 0.208 161 L C 2.456 179.342 176.870 0.027 0.000 1.077 161 L CA 1.307 56.069 54.840 -0.129 0.000 0.747 161 L CB -0.372 41.380 42.059 -0.511 0.000 0.896 161 L HN 0.269 nan 8.230 nan 0.000 0.432 162 I N -0.294 120.349 120.570 0.121 0.000 2.202 162 I HA -0.295 3.895 4.170 0.033 0.000 0.242 162 I C 2.415 178.583 176.117 0.084 0.000 1.091 162 I CA 1.436 62.824 61.300 0.147 0.000 1.368 162 I CB -0.310 37.772 38.000 0.137 0.000 1.058 162 I HN 0.136 nan 8.210 nan 0.000 0.410 163 I N 0.880 121.489 120.570 0.065 0.000 2.208 163 I HA -0.310 3.880 4.170 0.033 0.000 0.245 163 I C 2.099 178.240 176.117 0.040 0.000 1.097 163 I CA 1.409 62.739 61.300 0.050 0.000 1.363 163 I CB -0.497 37.530 38.000 0.044 0.000 1.051 163 I HN 0.252 nan 8.210 nan 0.000 0.413 164 D N 0.465 120.882 120.400 0.029 0.000 2.117 164 D HA -0.171 4.489 4.640 0.033 0.000 0.197 164 D C 2.324 178.637 176.300 0.022 0.000 0.987 164 D CA 1.345 55.355 54.000 0.016 0.000 0.829 164 D CB -0.168 40.630 40.800 -0.004 0.000 0.961 164 D HN 0.322 nan 8.370 nan 0.000 0.460 165 M N 0.209 119.838 119.600 0.048 0.000 2.065 165 M HA -0.154 4.346 4.480 0.033 0.000 0.259 165 M C 2.397 178.722 176.300 0.042 0.000 1.069 165 M CA 1.019 56.357 55.300 0.063 0.000 1.110 165 M CB -0.241 32.453 32.600 0.155 0.000 1.328 165 M HN -0.102 nan 8.290 nan 0.000 0.405 166 V N 0.567 120.509 119.914 0.048 0.000 2.287 166 V HA -0.282 3.858 4.120 0.033 0.000 0.248 166 V C 2.035 178.160 176.094 0.052 0.000 1.053 166 V CA 2.054 64.388 62.300 0.057 0.000 1.027 166 V CB -0.800 31.073 31.823 0.083 0.000 0.646 166 V HN 0.501 nan 8.190 nan 0.000 0.447 167 E N -0.311 119.911 120.200 0.038 0.000 2.106 167 E HA -0.241 4.129 4.350 0.033 0.000 0.192 167 E C 2.193 178.802 176.600 0.014 0.000 0.984 167 E CA 1.120 57.536 56.400 0.026 0.000 0.806 167 E CB -0.120 29.592 29.700 0.019 0.000 0.750 167 E HN 0.420 nan 8.360 nan 0.000 0.458 168 K N -0.608 119.794 120.400 0.005 0.000 2.296 168 K HA 0.022 4.362 4.320 0.033 0.000 0.200 168 K C 0.959 177.550 176.600 -0.015 0.000 1.048 168 K CA 0.722 57.002 56.287 -0.013 0.000 0.966 168 K CB 0.315 32.796 32.500 -0.031 0.000 0.754 168 K HN 0.247 nan 8.250 nan 0.000 0.466 169 G N 0.997 109.798 108.800 0.001 0.000 2.160 169 G HA2 -0.254 3.726 3.960 0.033 0.000 0.244 169 G HA3 -0.254 3.726 3.960 0.033 0.000 0.244 169 G C -0.061 174.821 174.900 -0.030 0.000 1.022 169 G CA 0.356 45.460 45.100 0.007 0.000 0.741 169 G HN 0.250 nan 8.290 nan 0.000 0.508 170 T N -0.055 114.463 114.554 -0.060 0.000 2.916 170 T HA 0.354 4.724 4.350 0.033 0.000 0.303 170 T C 1.026 175.680 174.700 -0.077 0.000 1.025 170 T CA 0.937 62.924 62.100 -0.188 0.000 1.142 170 T CB -0.022 68.722 68.868 -0.207 0.000 0.947 170 T HN 0.915 nan 8.240 nan 0.000 0.544 171 F N 1.115 121.076 119.950 0.019 0.000 3.093 171 F HA -0.243 4.304 4.527 0.033 0.000 0.287 171 F C 0.724 176.514 175.800 -0.017 0.000 0.882 171 F CA 0.428 58.437 58.000 0.014 0.000 1.063 171 F CB -2.000 37.026 39.000 0.044 0.000 1.097 171 F HN 0.685 nan 8.300 nan 0.000 0.604 172 D N -0.572 119.884 120.400 0.093 0.000 2.837 172 D HA -0.222 4.438 4.640 0.033 0.000 0.230 172 D C 0.750 177.104 176.300 0.091 0.000 1.152 172 D CA 1.116 55.165 54.000 0.081 0.000 0.736 172 D CB -1.256 39.599 40.800 0.093 0.000 1.084 172 D HN 0.540 nan 8.370 nan 0.000 0.429 173 L N -0.723 120.527 121.223 0.045 0.000 2.627 173 L HA 0.073 4.433 4.340 0.033 0.000 0.232 173 L C 1.330 178.309 176.870 0.181 0.000 1.150 173 L CA -0.071 54.757 54.840 -0.020 0.000 0.917 173 L CB -0.006 41.925 42.059 -0.214 0.000 1.104 173 L HN -0.056 nan 8.230 nan 0.000 0.445 174 K N 0.636 121.128 120.400 0.152 0.000 2.451 174 K HA 0.170 4.510 4.320 0.033 0.000 0.280 174 K C 1.192 177.899 176.600 0.178 0.000 1.020 174 K CA 0.966 57.334 56.287 0.134 0.000 1.008 174 K CB 0.410 32.958 32.500 0.079 0.000 0.917 174 K HN 0.235 nan 8.250 nan 0.000 0.478 175 G N 3.262 112.145 108.800 0.138 0.000 2.176 175 G HA2 -0.274 3.706 3.960 0.033 0.000 0.253 175 G HA3 -0.274 3.706 3.960 0.033 0.000 0.253 175 G C -0.042 174.901 174.900 0.072 0.000 0.979 175 G CA -0.237 44.913 45.100 0.084 0.000 0.641 175 G HN 0.514 nan 8.290 nan 0.000 0.530 176 F N 1.282 121.231 119.950 -0.003 0.000 2.444 176 F HA 0.530 5.078 4.527 0.036 0.000 0.331 176 F C 0.956 176.739 175.800 -0.029 0.000 1.167 176 F CA 0.332 58.323 58.000 -0.016 0.000 1.262 176 F CB 0.820 39.814 39.000 -0.010 0.000 1.196 176 F HN 0.148 nan 8.300 nan 0.000 0.583 177 E N 1.115 121.367 120.200 0.087 0.000 2.187 177 E HA 0.463 4.833 4.350 0.033 0.000 0.268 177 E C -1.694 174.911 176.600 0.008 0.000 0.896 177 E CA -0.714 55.696 56.400 0.017 0.000 0.766 177 E CB 1.488 31.152 29.700 -0.061 0.000 1.142 177 E HN 0.342 nan 8.360 nan 0.000 0.408 178 V N 5.096 125.014 119.914 0.007 0.000 2.368 178 V HA 0.149 4.289 4.120 0.033 0.000 0.266 178 V C -0.085 175.974 176.094 -0.058 0.000 1.045 178 V CA -0.693 61.597 62.300 -0.016 0.000 0.899 178 V CB 1.043 32.885 31.823 0.031 0.000 1.006 178 V HN 0.479 nan 8.190 nan 0.000 0.470 179 V N 5.714 125.530 119.914 -0.164 0.000 2.389 179 V HA 0.262 4.402 4.120 0.033 0.000 0.264 179 V C 0.423 176.524 176.094 0.012 0.000 1.049 179 V CA -0.432 61.783 62.300 -0.141 0.000 0.932 179 V CB 0.466 32.058 31.823 -0.385 0.000 1.011 179 V HN 0.875 nan 8.190 nan 0.000 0.475 180 E N 3.397 123.625 120.200 0.047 0.000 2.191 180 E HA 0.600 4.970 4.350 0.033 0.000 0.278 180 E C 0.188 176.848 176.600 0.101 0.000 0.972 180 E CA -0.156 56.297 56.400 0.087 0.000 0.804 180 E CB 1.970 31.714 29.700 0.073 0.000 1.110 180 E HN 0.814 nan 8.360 nan 0.000 0.394 181 S N 1.548 117.321 115.700 0.122 0.000 5.461 181 S HA 0.287 4.777 4.470 0.033 0.000 0.132 181 S C 0.011 174.682 174.600 0.118 0.000 1.056 181 S CA 0.142 58.408 58.200 0.110 0.000 1.361 181 S CB 0.548 63.817 63.200 0.115 0.000 2.077 181 S HN 0.617 nan 8.310 nan 0.000 0.692 182 S N -0.163 115.623 115.700 0.145 0.000 2.656 182 S HA 0.429 4.919 4.470 0.033 0.000 0.265 182 S C 0.322 175.050 174.600 0.213 0.000 1.110 182 S CA 0.077 58.382 58.200 0.175 0.000 0.821 182 S CB 0.954 64.235 63.200 0.135 0.000 1.099 182 S HN 0.554 nan 8.310 nan 0.000 0.471 183 E N 0.583 120.960 120.200 0.295 0.000 2.070 183 E HA -0.269 4.101 4.350 0.033 0.000 0.197 183 E C 1.666 178.384 176.600 0.196 0.000 1.004 183 E CA 1.962 58.568 56.400 0.344 0.000 0.805 183 E CB -0.300 29.700 29.700 0.499 0.000 0.744 183 E HN 0.649 nan 8.360 nan 0.000 0.451 184 Q N -0.462 119.439 119.800 0.169 0.000 2.050 184 Q HA -0.133 4.227 4.340 0.033 0.000 0.202 184 Q C 2.295 178.328 176.000 0.055 0.000 0.980 184 Q CA 1.343 57.210 55.803 0.106 0.000 0.840 184 Q CB -0.335 28.460 28.738 0.095 0.000 0.898 184 Q HN 0.449 nan 8.270 nan 0.000 0.424 185 G N 1.164 110.003 108.800 0.065 0.000 2.446 185 G HA2 -0.303 3.677 3.960 0.033 0.000 0.217 185 G HA3 -0.303 3.677 3.960 0.033 0.000 0.217 185 G C 1.386 176.282 174.900 -0.006 0.000 1.168 185 G CA 0.919 46.042 45.100 0.039 0.000 0.771 185 G HN 0.252 nan 8.290 nan 0.000 0.551 186 M N -0.056 119.557 119.600 0.020 0.000 2.086 186 M HA 0.020 4.520 4.480 0.033 0.000 0.261 186 M C 2.509 178.651 176.300 -0.263 0.000 1.067 186 M CA 1.410 56.677 55.300 -0.055 0.000 1.116 186 M CB -0.210 32.429 32.600 0.066 0.000 1.348 186 M HN 0.220 nan 8.290 nan 0.000 0.407 187 L N 0.093 121.186 121.223 -0.217 0.000 2.141 187 L HA -0.132 4.228 4.340 0.033 0.000 0.209 187 L C 2.739 179.460 176.870 -0.248 0.000 1.094 187 L CA 0.909 55.562 54.840 -0.310 0.000 0.763 187 L CB -0.934 41.043 42.059 -0.136 0.000 0.908 187 L HN 0.407 nan 8.230 nan 0.000 0.437 188 A N -0.294 122.438 122.820 -0.146 0.000 1.902 188 A HA -0.273 4.067 4.320 0.033 0.000 0.217 188 A C 2.233 179.700 177.584 -0.195 0.000 1.181 188 A CA 1.819 53.788 52.037 -0.112 0.000 0.623 188 A CB -0.437 18.527 19.000 -0.060 0.000 0.818 188 A HN 0.379 nan 8.150 nan 0.000 0.443 189 Q N -0.131 119.495 119.800 -0.289 0.000 2.079 189 Q HA -0.075 4.285 4.340 0.033 0.000 0.200 189 Q C 1.853 177.552 176.000 -0.501 0.000 0.974 189 Q CA 1.961 57.514 55.803 -0.418 0.000 0.840 189 Q CB -0.570 27.780 28.738 -0.646 0.000 0.898 189 Q HN 0.331 nan 8.270 nan 0.000 0.430 190 V N 0.800 120.333 119.914 -0.635 0.000 2.332 190 V HA -0.299 3.841 4.120 0.033 0.000 0.248 190 V C 2.287 178.040 176.094 -0.568 0.000 1.055 190 V CA 1.844 63.667 62.300 -0.796 0.000 1.038 190 V CB -1.331 29.704 31.823 -1.313 0.000 0.651 190 V HN 0.518 nan 8.190 nan 0.000 0.450 191 A N -0.094 122.496 122.820 -0.383 0.000 1.902 191 A HA -0.230 4.109 4.320 0.033 0.000 0.217 191 A C 2.382 179.922 177.584 -0.073 0.000 1.181 191 A CA 1.852 53.856 52.037 -0.054 0.000 0.623 191 A CB -0.498 18.548 19.000 0.077 0.000 0.818 191 A HN 0.513 nan 8.150 nan 0.000 0.443 192 R N -0.634 119.786 120.500 -0.133 0.000 2.092 192 R HA -0.046 4.314 4.340 0.033 0.000 0.231 192 R C 2.426 178.659 176.300 -0.112 0.000 1.119 192 R CA 1.062 57.098 56.100 -0.107 0.000 0.970 192 R CB -0.428 29.801 30.300 -0.118 0.000 0.864 192 R HN 0.520 nan 8.270 nan 0.000 0.440 193 A N 1.311 124.028 122.820 -0.170 0.000 1.933 193 A HA -0.158 4.182 4.320 0.033 0.000 0.218 193 A C 1.872 179.401 177.584 -0.092 0.000 1.175 193 A CA 1.177 53.128 52.037 -0.144 0.000 0.628 193 A CB -0.177 18.702 19.000 -0.202 0.000 0.814 193 A HN 0.150 nan 8.150 nan 0.000 0.444 194 E N 0.277 120.428 120.200 -0.082 0.000 2.077 194 E HA -0.189 4.181 4.350 0.033 0.000 0.193 194 E C 1.945 178.539 176.600 -0.010 0.000 0.989 194 E CA 1.534 57.925 56.400 -0.016 0.000 0.800 194 E CB -0.234 29.505 29.700 0.065 0.000 0.746 194 E HN 0.587 nan 8.360 nan 0.000 0.452 195 K N 0.508 120.898 120.400 -0.016 0.000 2.103 195 K HA -0.038 4.302 4.320 0.033 0.000 0.204 195 K C 2.196 178.785 176.600 -0.019 0.000 1.052 195 K CA 1.207 57.486 56.287 -0.014 0.000 0.945 195 K CB -0.172 32.319 32.500 -0.015 0.000 0.722 195 K HN 0.085 nan 8.250 nan 0.000 0.443 196 S N -0.723 114.960 115.700 -0.029 0.000 2.489 196 S HA 0.071 4.561 4.470 0.033 0.000 0.228 196 S C 1.527 176.115 174.600 -0.020 0.000 0.995 196 S CA 0.462 58.647 58.200 -0.025 0.000 0.934 196 S CB -0.148 63.034 63.200 -0.031 0.000 0.771 196 S HN 0.378 nan 8.310 nan 0.000 0.522 197 G N 1.080 109.867 108.800 -0.022 0.000 2.147 197 G HA2 -0.176 3.804 3.960 0.033 0.000 0.244 197 G HA3 -0.176 3.804 3.960 0.033 0.000 0.244 197 G C -0.471 174.418 174.900 -0.018 0.000 1.005 197 G CA 0.195 45.285 45.100 -0.017 0.000 0.713 197 G HN 0.563 nan 8.290 nan 0.000 0.515 198 D N 0.797 121.182 120.400 -0.025 0.000 2.229 198 D HA 0.462 5.122 4.640 0.033 0.000 0.249 198 D C -2.032 174.253 176.300 -0.026 0.000 1.027 198 D CA -1.099 52.889 54.000 -0.019 0.000 0.923 198 D CB 1.894 42.684 40.800 -0.016 0.000 1.174 198 D HN 0.139 nan 8.370 nan 0.000 0.443 199 P HA 0.308 nan 4.420 nan 0.000 0.274 199 P C -0.528 176.778 177.300 0.010 0.000 1.231 199 P CA -0.284 62.804 63.100 -0.019 0.000 0.790 199 P CB 1.472 33.150 31.700 -0.036 0.000 0.951 200 I N 0.801 121.389 120.570 0.030 0.000 2.752 200 I HA 0.354 4.544 4.170 0.033 0.000 0.295 200 I C -1.557 174.667 176.117 0.179 0.000 1.219 200 I CA -1.173 60.188 61.300 0.102 0.000 1.030 200 I CB 2.416 40.407 38.000 -0.016 0.000 1.259 200 I HN -0.028 nan 8.210 nan 0.000 0.423 201 V N 7.544 127.588 119.914 0.217 0.000 2.540 201 V HA 0.638 4.778 4.120 0.033 0.000 0.302 201 V C -0.658 175.559 176.094 0.204 0.000 1.035 201 V CA -0.365 61.979 62.300 0.073 0.000 0.873 201 V CB 1.386 33.174 31.823 -0.058 0.000 0.992 201 V HN 0.662 nan 8.190 nan 0.000 0.428 202 F N 2.529 122.416 119.950 -0.105 0.000 2.831 202 F HA 0.740 5.289 4.527 0.037 0.000 0.318 202 F C -1.478 174.255 175.800 -0.112 0.000 1.174 202 F CA -1.526 56.441 58.000 -0.057 0.000 0.918 202 F CB 1.423 40.385 39.000 -0.064 0.000 1.364 202 F HN 0.195 nan 8.300 nan 0.000 0.475 203 L N 1.956 123.276 121.223 0.162 0.000 2.278 203 L HA 0.621 4.980 4.340 0.033 0.000 0.287 203 L C 0.398 177.418 176.870 0.251 0.000 1.072 203 L CA -0.285 54.639 54.840 0.140 0.000 0.819 203 L CB 0.651 42.946 42.059 0.394 0.000 1.176 203 L HN 0.899 nan 8.230 nan 0.000 0.435 204 G N 2.666 111.464 108.800 -0.004 0.000 2.417 204 G HA2 0.639 4.619 3.960 0.033 0.000 0.334 204 G HA3 0.639 4.619 3.960 0.033 0.000 0.334 204 G C -1.801 173.433 174.900 0.557 0.000 1.150 204 G CA -0.431 44.659 45.100 -0.017 0.000 0.923 204 G HN 0.713 nan 8.290 nan 0.000 0.485 205 W N 0.084 121.564 121.300 0.300 0.000 3.213 205 W HA 0.747 5.421 4.660 0.023 0.000 0.318 205 W C -0.874 175.842 176.519 0.327 0.000 1.248 205 W CA -1.130 56.406 57.345 0.318 0.000 1.187 205 W CB 1.382 30.822 29.460 -0.034 0.000 1.403 205 W HN 0.338 nan 8.180 nan 0.000 0.556 206 E N 2.858 123.359 120.200 0.501 0.000 2.183 206 E HA 0.400 4.770 4.350 0.033 0.000 0.271 206 E C -2.434 174.476 176.600 0.517 0.000 0.919 206 E CA -1.895 54.732 56.400 0.378 0.000 0.781 206 E CB 2.464 32.281 29.700 0.195 0.000 1.140 206 E HN 0.164 nan 8.360 nan 0.000 0.402 207 P HA 0.251 nan 4.420 nan 0.000 0.284 207 P C -0.682 176.848 177.300 0.383 0.000 1.253 207 P CA -0.001 63.284 63.100 0.308 0.000 0.800 207 P CB 1.287 33.099 31.700 0.187 0.000 0.961 208 H N 2.781 121.910 119.070 0.098 0.000 3.139 208 H HA 0.154 4.728 4.556 0.031 0.000 0.325 208 H C -2.402 172.913 175.328 -0.022 0.000 1.146 208 H CA -1.153 54.891 56.048 -0.006 0.000 1.351 208 H CB 2.013 31.585 29.762 -0.318 0.000 2.005 208 H HN 0.043 nan 8.280 nan 0.000 0.517 209 P HA -0.161 nan 4.420 nan 0.000 0.222 209 P C 1.868 179.243 177.300 0.125 0.000 1.142 209 P CA 1.841 64.912 63.100 -0.047 0.000 0.788 209 P CB -0.158 31.448 31.700 -0.156 0.000 0.767 210 M N -2.502 117.338 119.600 0.399 0.000 2.202 210 M HA -0.162 4.338 4.480 0.033 0.000 0.262 210 M C 1.454 177.884 176.300 0.216 0.000 1.063 210 M CA 1.929 57.419 55.300 0.317 0.000 1.097 210 M CB -0.930 31.716 32.600 0.078 0.000 1.382 210 M HN -0.140 nan 8.290 nan 0.000 0.413 211 N N 1.208 119.997 118.700 0.148 0.000 2.244 211 N HA -0.033 4.727 4.740 0.033 0.000 0.183 211 N C 1.851 177.412 175.510 0.084 0.000 1.016 211 N CA 1.761 54.888 53.050 0.128 0.000 0.866 211 N CB -0.101 38.474 38.487 0.147 0.000 0.980 211 N HN 0.604 nan 8.380 nan 0.000 0.430 212 A N 0.961 123.810 122.820 0.049 0.000 1.997 212 A HA 0.070 4.410 4.320 0.033 0.000 0.212 212 A C 1.867 179.414 177.584 -0.061 0.000 1.178 212 A CA 0.542 52.580 52.037 0.001 0.000 0.698 212 A CB 0.015 19.011 19.000 -0.008 0.000 0.842 212 A HN 0.133 nan 8.150 nan 0.000 0.458 213 N N -0.916 117.716 118.700 -0.112 0.000 2.376 213 N HA 0.134 4.894 4.740 0.033 0.000 0.177 213 N C -0.412 174.740 175.510 -0.595 0.000 1.024 213 N CA 0.680 53.514 53.050 -0.360 0.000 0.893 213 N CB -0.042 38.175 38.487 -0.450 0.000 0.980 213 N HN 0.457 nan 8.380 nan 0.000 0.439 214 F N 0.135 120.064 119.950 -0.035 0.000 2.593 214 F HA 0.418 4.963 4.527 0.031 0.000 0.320 214 F C 0.342 176.124 175.800 -0.029 0.000 1.060 214 F CA -1.144 56.829 58.000 -0.045 0.000 0.940 214 F CB 1.412 40.369 39.000 -0.071 0.000 1.268 214 F HN -0.485 nan 8.300 nan 0.000 0.475 215 K N 4.092 124.595 120.400 0.172 0.000 2.244 215 K HA 0.395 4.735 4.320 0.033 0.000 0.263 215 K C -0.934 175.704 176.600 0.063 0.000 1.103 215 K CA -0.159 56.179 56.287 0.085 0.000 0.966 215 K CB 0.253 32.781 32.500 0.047 0.000 1.429 215 K HN 0.560 nan 8.250 nan 0.000 0.434 216 L N -0.868 120.377 121.223 0.035 0.000 2.352 216 L HA 0.641 5.000 4.340 0.033 0.000 0.269 216 L C 0.106 176.901 176.870 -0.125 0.000 1.034 216 L CA -0.844 53.958 54.840 -0.063 0.000 0.806 216 L CB 1.250 43.227 42.059 -0.136 0.000 1.244 216 L HN 0.040 nan 8.230 nan 0.000 0.447 217 T N 0.143 114.579 114.554 -0.198 0.000 2.815 217 T HA 0.451 4.821 4.350 0.033 0.000 0.289 217 T C -0.741 173.804 174.700 -0.258 0.000 1.000 217 T CA -0.229 61.778 62.100 -0.156 0.000 0.958 217 T CB 0.304 69.112 68.868 -0.100 0.000 0.944 217 T HN 0.275 nan 8.240 nan 0.000 0.442 218 Y N 2.684 122.878 120.300 -0.175 0.000 2.425 218 Y HA 0.295 4.882 4.550 0.062 0.000 0.331 218 Y C 0.799 176.705 175.900 0.011 0.000 1.157 218 Y CA -0.681 57.343 58.100 -0.127 0.000 1.372 218 Y CB 0.338 38.719 38.460 -0.132 0.000 1.253 218 Y HN 0.407 nan 8.280 nan 0.000 0.536 219 L N 3.827 125.173 121.223 0.206 0.000 2.326 219 L HA 0.323 4.683 4.340 0.033 0.000 0.278 219 L C 0.576 177.699 176.870 0.422 0.000 1.092 219 L CA -0.670 54.314 54.840 0.239 0.000 0.810 219 L CB 0.826 42.922 42.059 0.061 0.000 1.153 219 L HN 0.709 nan 8.230 nan 0.000 0.439 220 S N 0.859 116.748 115.700 0.314 0.000 2.661 220 S HA 0.552 5.041 4.470 0.033 0.000 0.265 220 S C 1.114 175.678 174.600 -0.061 0.000 1.225 220 S CA 0.002 58.210 58.200 0.014 0.000 0.986 220 S CB 1.314 64.520 63.200 0.010 0.000 1.008 220 S HN 1.067 nan 8.310 nan 0.000 0.565 221 G N -0.606 108.064 108.800 -0.218 0.000 2.184 221 G HA2 -0.177 3.803 3.960 0.033 0.000 0.264 221 G HA3 -0.177 3.803 3.960 0.033 0.000 0.264 221 G C 0.787 175.343 174.900 -0.575 0.000 0.975 221 G CA 0.341 45.287 45.100 -0.258 0.000 0.642 221 G HN 1.525 nan 8.290 nan 0.000 0.536 222 G N -0.159 108.077 108.800 -0.941 0.000 3.042 222 G HA2 0.336 4.316 3.960 0.033 0.000 0.212 222 G HA3 0.336 4.316 3.960 0.033 0.000 0.212 222 G C 0.972 175.545 174.900 -0.545 0.000 1.166 222 G CA 1.161 45.333 45.100 -1.546 0.000 0.767 222 G HN 0.392 nan 8.290 nan 0.000 0.546 223 D N 1.500 121.702 120.400 -0.329 0.000 2.170 223 D HA -0.131 4.529 4.640 0.033 0.000 0.193 223 D C 1.441 177.684 176.300 -0.095 0.000 1.004 223 D CA 1.247 55.147 54.000 -0.168 0.000 0.860 223 D CB 0.051 40.769 40.800 -0.137 0.000 0.931 223 D HN 0.200 nan 8.370 nan 0.000 0.448 224 D N -1.054 119.302 120.400 -0.074 0.000 2.349 224 D HA 0.022 4.682 4.640 0.033 0.000 0.224 224 D C 1.628 177.908 176.300 -0.034 0.000 1.029 224 D CA 0.164 54.141 54.000 -0.038 0.000 0.879 224 D CB 0.586 41.374 40.800 -0.020 0.000 0.906 224 D HN 0.167 nan 8.370 nan 0.000 0.528 225 V N -0.974 118.921 119.914 -0.032 0.000 2.950 225 V HA 0.092 4.232 4.120 0.033 0.000 0.231 225 V C 1.216 177.228 176.094 -0.136 0.000 1.205 225 V CA 0.274 62.554 62.300 -0.034 0.000 1.239 225 V CB -0.127 31.781 31.823 0.142 0.000 1.050 225 V HN -0.040 nan 8.190 nan 0.000 0.498 226 F N 1.043 120.945 119.950 -0.081 0.000 2.749 226 F HA 0.599 5.141 4.527 0.025 0.000 0.300 226 F C 1.220 177.011 175.800 -0.014 0.000 1.103 226 F CA 0.739 58.717 58.000 -0.036 0.000 1.342 226 F CB 0.439 39.428 39.000 -0.017 0.000 1.098 226 F HN 0.347 nan 8.300 nan 0.000 0.586 227 G N 0.816 109.662 108.800 0.077 0.000 2.629 227 G HA2 -0.072 3.908 3.960 0.033 0.000 0.686 227 G HA3 -0.072 3.908 3.960 0.033 0.000 0.686 227 G C -3.005 171.894 174.900 -0.003 0.000 1.232 227 G CA -1.382 43.743 45.100 0.041 0.000 0.803 227 G HN -0.113 nan 8.290 nan 0.000 0.638 228 P HA 0.218 nan 4.420 nan 0.000 0.274 228 P C 0.193 177.450 177.300 -0.071 0.000 1.260 228 P CA 0.017 63.068 63.100 -0.083 0.000 0.793 228 P CB 0.263 31.927 31.700 -0.060 0.000 1.048 229 N N -1.219 117.396 118.700 -0.143 0.000 2.714 229 N HA -0.233 4.527 4.740 0.033 0.000 0.253 229 N C -0.568 174.972 175.510 0.050 0.000 1.024 229 N CA 0.802 53.811 53.050 -0.069 0.000 0.726 229 N CB -2.392 36.115 38.487 0.034 0.000 0.908 229 N HN 0.577 nan 8.380 nan 0.000 0.542 230 Y N -1.987 118.311 120.300 -0.004 0.000 3.305 230 Y HA -0.217 4.334 4.550 0.002 0.000 0.212 230 Y C 1.400 177.323 175.900 0.039 0.000 1.248 230 Y CA 1.441 59.545 58.100 0.006 0.000 1.359 230 Y CB -1.940 36.494 38.460 -0.043 0.000 1.407 230 Y HN 0.635 nan 8.280 nan 0.000 0.572 231 G N -0.746 108.138 108.800 0.140 0.000 2.246 231 G HA2 -0.062 3.918 3.960 0.033 0.000 0.273 231 G HA3 -0.062 3.918 3.960 0.033 0.000 0.273 231 G C 0.686 175.724 174.900 0.231 0.000 1.055 231 G CA 0.271 45.504 45.100 0.222 0.000 0.851 231 G HN 1.512 nan 8.290 nan 0.000 0.500 232 G N -0.377 108.514 108.800 0.152 0.000 2.138 232 G HA2 0.553 4.533 3.960 0.033 0.000 0.244 232 G HA3 0.553 4.533 3.960 0.033 0.000 0.244 232 G C 0.452 175.441 174.900 0.148 0.000 1.166 232 G CA 0.927 46.103 45.100 0.127 0.000 0.902 232 G HN 1.814 nan 8.290 nan 0.000 0.460 233 A N 2.344 125.249 122.820 0.142 0.000 2.469 233 A HA 0.984 5.324 4.320 0.033 0.000 0.299 233 A C 0.157 177.716 177.584 -0.042 0.000 1.098 233 A CA -0.118 51.996 52.037 0.129 0.000 0.737 233 A CB 1.929 21.120 19.000 0.319 0.000 1.312 233 A HN 1.486 nan 8.150 nan 0.000 0.414 234 T N -1.672 112.839 114.554 -0.072 0.000 2.907 234 T HA 0.723 5.093 4.350 0.033 0.000 0.292 234 T C -0.777 173.705 174.700 -0.364 0.000 1.043 234 T CA -0.663 61.307 62.100 -0.218 0.000 1.003 234 T CB 1.288 70.100 68.868 -0.095 0.000 1.084 234 T HN 0.876 nan 8.240 nan 0.000 0.483 235 V N 2.681 122.246 119.914 -0.581 0.000 2.555 235 V HA 0.548 4.688 4.120 0.033 0.000 0.302 235 V C -0.402 175.404 176.094 -0.480 0.000 1.038 235 V CA -0.818 61.139 62.300 -0.571 0.000 0.887 235 V CB 1.403 32.762 31.823 -0.773 0.000 0.991 235 V HN 0.948 nan 8.190 nan 0.000 0.434 236 H N 1.148 120.130 119.070 -0.147 0.000 2.797 236 H HA 0.467 5.041 4.556 0.030 0.000 0.372 236 H C -0.797 174.494 175.328 -0.063 0.000 1.168 236 H CA -0.613 55.393 56.048 -0.069 0.000 1.163 236 H CB 2.526 32.281 29.762 -0.012 0.000 1.778 236 H HN 0.520 nan 8.280 nan 0.000 0.551 237 T N 3.169 117.768 114.554 0.076 0.000 2.744 237 T HA 0.195 4.564 4.350 0.033 0.000 0.291 237 T C 0.246 174.996 174.700 0.083 0.000 0.957 237 T CA -0.781 61.340 62.100 0.035 0.000 1.002 237 T CB 0.121 68.991 68.868 0.003 0.000 0.919 237 T HN 0.382 nan 8.240 nan 0.000 0.468 238 N N 2.082 120.840 118.700 0.097 0.000 2.417 238 N HA 0.663 5.423 4.740 0.033 0.000 0.300 238 N C -0.503 175.028 175.510 0.035 0.000 1.102 238 N CA -0.579 52.546 53.050 0.125 0.000 0.886 238 N CB 2.076 40.713 38.487 0.251 0.000 1.203 238 N HN 0.479 nan 8.380 nan 0.000 0.496 239 V N -1.343 118.579 119.914 0.013 0.000 3.040 239 V HA 0.675 4.815 4.120 0.033 0.000 0.312 239 V C 0.126 176.191 176.094 -0.049 0.000 1.115 239 V CA -1.307 60.940 62.300 -0.088 0.000 0.998 239 V CB 1.956 33.756 31.823 -0.039 0.000 1.042 239 V HN 0.742 nan 8.190 nan 0.000 0.433 240 R N 2.737 123.161 120.500 -0.126 0.000 2.694 240 R HA 0.687 5.047 4.340 0.033 0.000 0.268 240 R C 0.334 176.662 176.300 0.047 0.000 1.061 240 R CA 0.237 56.312 56.100 -0.042 0.000 1.133 240 R CB 0.471 30.722 30.300 -0.082 0.000 1.020 240 R HN 1.433 nan 8.270 nan 0.000 0.475 241 A N 1.447 124.305 122.820 0.063 0.000 2.565 241 A HA 0.350 4.690 4.320 0.033 0.000 0.237 241 A C 1.485 179.125 177.584 0.092 0.000 1.053 241 A CA 0.537 52.620 52.037 0.077 0.000 0.755 241 A CB -0.707 18.334 19.000 0.067 0.000 0.980 241 A HN 1.340 nan 8.150 nan 0.000 0.506 242 G N 0.484 109.337 108.800 0.088 0.000 2.184 242 G HA2 -0.355 3.625 3.960 0.033 0.000 0.264 242 G HA3 -0.355 3.625 3.960 0.033 0.000 0.264 242 G C 0.736 175.694 174.900 0.096 0.000 0.975 242 G CA 1.106 46.251 45.100 0.075 0.000 0.642 242 G HN 1.287 nan 8.290 nan 0.000 0.536 243 Y N 2.073 122.368 120.300 -0.007 0.000 2.373 243 Y HA -0.034 4.535 4.550 0.033 0.000 0.293 243 Y C 3.009 178.899 175.900 -0.017 0.000 1.129 243 Y CA 2.670 60.758 58.100 -0.019 0.000 1.226 243 Y CB -0.151 38.286 38.460 -0.038 0.000 1.000 243 Y HN 0.481 nan 8.280 nan 0.000 0.549 244 T N -4.515 110.061 114.554 0.036 0.000 2.867 244 T HA -0.175 4.195 4.350 0.033 0.000 0.268 244 T C 1.911 176.569 174.700 -0.070 0.000 1.057 244 T CA 1.788 63.875 62.100 -0.022 0.000 1.136 244 T CB -0.761 68.122 68.868 0.026 0.000 0.874 244 T HN 0.321 nan 8.240 nan 0.000 0.466 245 T N 0.104 114.624 114.554 -0.056 0.000 3.040 245 T HA 0.170 4.540 4.350 0.033 0.000 0.252 245 T C 1.814 176.465 174.700 -0.081 0.000 1.064 245 T CA 0.686 62.755 62.100 -0.052 0.000 1.110 245 T CB -0.202 68.654 68.868 -0.019 0.000 0.921 245 T HN 0.566 nan 8.240 nan 0.000 0.480 246 E N -0.514 119.619 120.200 -0.110 0.000 2.072 246 E HA -0.021 4.349 4.350 0.033 0.000 0.190 246 E C -0.051 176.423 176.600 -0.209 0.000 0.982 246 E CA 0.773 57.099 56.400 -0.122 0.000 0.803 246 E CB 0.182 29.834 29.700 -0.080 0.000 0.755 246 E HN 0.396 nan 8.360 nan 0.000 0.453 247 c N 2.258 120.608 118.600 -0.416 0.000 3.169 247 c HA 0.314 4.904 4.570 0.033 0.000 0.232 247 c C -1.677 172.205 174.090 -0.347 0.000 1.316 247 c CA -1.170 54.880 56.329 -0.464 0.000 1.545 247 c CB 0.620 42.583 42.510 -0.912 0.000 1.785 247 c HN 0.381 nan 8.230 nan 0.000 0.454 248 P HA -0.118 nan 4.420 nan 0.000 0.219 248 P C 1.192 178.456 177.300 -0.059 0.000 1.150 248 P CA 1.549 64.589 63.100 -0.100 0.000 0.814 248 P CB 0.423 32.090 31.700 -0.054 0.000 0.787 249 N N 0.114 118.797 118.700 -0.027 0.000 2.135 249 N HA -0.119 4.641 4.740 0.033 0.000 0.186 249 N C 1.821 177.322 175.510 -0.016 0.000 1.027 249 N CA 0.921 53.987 53.050 0.027 0.000 0.849 249 N CB -1.058 37.507 38.487 0.130 0.000 1.002 249 N HN -0.144 nan 8.380 nan 0.000 0.425 250 V N 0.411 120.264 119.914 -0.101 0.000 2.427 250 V HA -0.169 3.971 4.120 0.033 0.000 0.248 250 V C 1.796 177.862 176.094 -0.046 0.000 1.051 250 V CA 2.488 64.690 62.300 -0.163 0.000 1.048 250 V CB -0.780 30.882 31.823 -0.268 0.000 0.666 250 V HN 0.435 nan 8.190 nan 0.000 0.456 251 D N 0.017 120.384 120.400 -0.055 0.000 2.149 251 D HA -0.266 4.394 4.640 0.033 0.000 0.198 251 D C 2.093 178.396 176.300 0.005 0.000 0.990 251 D CA 1.785 55.789 54.000 0.005 0.000 0.839 251 D CB -0.245 40.535 40.800 -0.033 0.000 0.948 251 D HN 0.428 nan 8.370 nan 0.000 0.460 252 K N -0.222 120.175 120.400 -0.005 0.000 2.032 252 K HA -0.119 4.221 4.320 0.033 0.000 0.209 252 K C 2.041 178.651 176.600 0.017 0.000 1.048 252 K CA 1.001 57.294 56.287 0.010 0.000 0.927 252 K CB -0.780 31.732 32.500 0.019 0.000 0.712 252 K HN 0.248 nan 8.250 nan 0.000 0.441 253 L N 0.573 121.803 121.223 0.013 0.000 2.042 253 L HA -0.101 4.259 4.340 0.033 0.000 0.210 253 L C 1.830 178.683 176.870 -0.028 0.000 1.076 253 L CA 1.686 56.533 54.840 0.013 0.000 0.749 253 L CB -0.376 41.688 42.059 0.008 0.000 0.893 253 L HN 0.256 nan 8.230 nan 0.000 0.432 254 L N -1.170 120.042 121.223 -0.020 0.000 2.141 254 L HA -0.185 4.175 4.340 0.033 0.000 0.209 254 L C 2.583 179.423 176.870 -0.050 0.000 1.094 254 L CA 1.033 55.852 54.840 -0.036 0.000 0.763 254 L CB -0.661 41.404 42.059 0.011 0.000 0.908 254 L HN 0.389 nan 8.230 nan 0.000 0.437 255 Q N -0.027 119.762 119.800 -0.019 0.000 2.226 255 Q HA -0.149 4.211 4.340 0.033 0.000 0.204 255 Q C 1.643 177.629 176.000 -0.024 0.000 0.975 255 Q CA 1.162 56.957 55.803 -0.014 0.000 0.866 255 Q CB -0.011 28.730 28.738 0.007 0.000 0.915 255 Q HN 0.562 nan 8.270 nan 0.000 0.440 256 N N -0.107 118.581 118.700 -0.020 0.000 2.409 256 N HA 0.046 4.806 4.740 0.033 0.000 0.174 256 N C 0.230 175.708 175.510 -0.054 0.000 1.037 256 N CA 0.217 53.284 53.050 0.028 0.000 0.898 256 N CB 0.256 38.811 38.487 0.114 0.000 1.010 256 N HN 0.150 nan 8.380 nan 0.000 0.445 257 L N 1.648 122.694 121.223 -0.296 0.000 2.597 257 L HA 0.035 4.395 4.340 0.033 0.000 0.271 257 L C 0.222 176.585 176.870 -0.846 0.000 1.157 257 L CA 0.274 54.627 54.840 -0.811 0.000 0.928 257 L CB 0.096 41.706 42.059 -0.747 0.000 1.216 257 L HN 0.005 nan 8.230 nan 0.000 0.481 258 S N 4.103 119.318 115.700 -0.809 0.000 2.557 258 S HA 0.688 5.178 4.470 0.033 0.000 0.291 258 S C -0.656 173.675 174.600 -0.448 0.000 1.116 258 S CA -0.566 57.330 58.200 -0.507 0.000 0.992 258 S CB 0.802 63.963 63.200 -0.065 0.000 1.028 258 S HN 0.314 nan 8.310 nan 0.000 0.484 259 F N 1.846 121.784 119.950 -0.021 0.000 2.585 259 F HA 0.750 5.294 4.527 0.028 0.000 0.350 259 F C 0.860 176.670 175.800 0.016 0.000 1.074 259 F CA -0.771 57.227 58.000 -0.003 0.000 1.032 259 F CB 1.768 40.693 39.000 -0.125 0.000 1.330 259 F HN 0.626 nan 8.300 nan 0.000 0.495 260 S N -0.193 115.643 115.700 0.226 0.000 2.595 260 S HA 0.450 4.940 4.470 0.033 0.000 0.281 260 S C 0.025 174.669 174.600 0.072 0.000 1.117 260 S CA -0.713 57.560 58.200 0.123 0.000 0.873 260 S CB 1.629 64.907 63.200 0.130 0.000 1.108 260 S HN 0.528 nan 8.310 nan 0.000 0.477 261 L N 1.388 122.644 121.223 0.054 0.000 2.043 261 L HA -0.089 4.271 4.340 0.033 0.000 0.212 261 L C 2.927 179.823 176.870 0.043 0.000 1.075 261 L CA 2.251 57.120 54.840 0.048 0.000 0.752 261 L CB -0.952 41.139 42.059 0.054 0.000 0.891 261 L HN 0.990 nan 8.230 nan 0.000 0.432 262 Q N -0.756 119.082 119.800 0.063 0.000 2.030 262 Q HA -0.273 4.087 4.340 0.033 0.000 0.204 262 Q C 2.346 178.385 176.000 0.065 0.000 0.986 262 Q CA 2.457 58.309 55.803 0.082 0.000 0.843 262 Q CB -0.359 28.449 28.738 0.117 0.000 0.904 262 Q HN 0.492 nan 8.270 nan 0.000 0.420 263 M N -0.031 119.596 119.600 0.045 0.000 2.082 263 M HA -0.277 4.223 4.480 0.033 0.000 0.258 263 M C 1.716 177.804 176.300 -0.354 0.000 1.071 263 M CA 2.263 57.441 55.300 -0.203 0.000 1.103 263 M CB -0.233 32.197 32.600 -0.283 0.000 1.307 263 M HN 0.297 nan 8.290 nan 0.000 0.409 264 E N 0.152 120.219 120.200 -0.220 0.000 2.051 264 E HA -0.206 4.164 4.350 0.033 0.000 0.192 264 E C 1.808 178.327 176.600 -0.135 0.000 0.991 264 E CA 1.328 57.599 56.400 -0.216 0.000 0.799 264 E CB -0.342 29.273 29.700 -0.142 0.000 0.748 264 E HN 0.620 nan 8.360 nan 0.000 0.449 265 N N 0.989 119.653 118.700 -0.060 0.000 2.149 265 N HA -0.169 4.591 4.740 0.033 0.000 0.188 265 N C 1.609 177.096 175.510 -0.037 0.000 1.019 265 N CA 1.022 54.054 53.050 -0.031 0.000 0.857 265 N CB -0.071 38.424 38.487 0.013 0.000 0.997 265 N HN 0.321 nan 8.380 nan 0.000 0.426 266 E N 0.404 120.586 120.200 -0.030 0.000 2.047 266 E HA -0.075 4.295 4.350 0.033 0.000 0.191 266 E C 2.093 178.690 176.600 -0.004 0.000 0.987 266 E CA 0.732 57.154 56.400 0.035 0.000 0.799 266 E CB -0.060 29.756 29.700 0.193 0.000 0.752 266 E HN 0.357 nan 8.360 nan 0.000 0.449 267 I N 0.726 121.218 120.570 -0.130 0.000 2.252 267 I HA -0.274 3.916 4.170 0.033 0.000 0.245 267 I C 2.510 178.581 176.117 -0.076 0.000 1.102 267 I CA 1.082 62.318 61.300 -0.106 0.000 1.385 267 I CB -0.221 37.646 38.000 -0.221 0.000 1.064 267 I HN 0.119 nan 8.210 nan 0.000 0.414 268 M N 0.461 120.001 119.600 -0.100 0.000 2.213 268 M HA -0.104 4.396 4.480 0.033 0.000 0.263 268 M C 2.388 178.632 176.300 -0.094 0.000 1.062 268 M CA 1.876 57.116 55.300 -0.100 0.000 1.105 268 M CB -0.828 31.692 32.600 -0.132 0.000 1.385 268 M HN 0.375 nan 8.290 nan 0.000 0.417 269 G N 0.846 109.604 108.800 -0.070 0.000 2.440 269 G HA2 -0.214 3.766 3.960 0.033 0.000 0.218 269 G HA3 -0.214 3.766 3.960 0.033 0.000 0.218 269 G C 1.598 176.483 174.900 -0.025 0.000 1.154 269 G CA 0.883 45.954 45.100 -0.048 0.000 0.767 269 G HN 0.402 nan 8.290 nan 0.000 0.552 270 K N -0.118 120.279 120.400 -0.005 0.000 2.063 270 K HA 0.007 4.347 4.320 0.033 0.000 0.208 270 K C 2.436 179.035 176.600 -0.002 0.000 1.048 270 K CA 1.089 57.382 56.287 0.010 0.000 0.928 270 K CB -0.238 32.283 32.500 0.034 0.000 0.713 270 K HN 0.341 nan 8.250 nan 0.000 0.442 271 I N 0.732 121.294 120.570 -0.013 0.000 2.163 271 I HA -0.271 3.919 4.170 0.033 0.000 0.240 271 I C 2.297 178.407 176.117 -0.011 0.000 1.081 271 I CA 1.231 62.524 61.300 -0.012 0.000 1.353 271 I CB -0.117 37.872 38.000 -0.018 0.000 1.054 271 I HN 0.115 nan 8.210 nan 0.000 0.407 272 L N 0.157 121.364 121.223 -0.027 0.000 2.102 272 L HA -0.084 4.276 4.340 0.033 0.000 0.202 272 L C 2.248 179.107 176.870 -0.018 0.000 1.076 272 L CA 1.029 55.857 54.840 -0.020 0.000 0.761 272 L CB -0.467 41.562 42.059 -0.050 0.000 0.921 272 L HN 0.288 nan 8.230 nan 0.000 0.444 273 N N -0.217 118.464 118.700 -0.031 0.000 2.270 273 N HA -0.125 4.635 4.740 0.033 0.000 0.181 273 N C 0.784 176.282 175.510 -0.020 0.000 1.016 273 N CA 1.138 54.169 53.050 -0.032 0.000 0.870 273 N CB -0.075 38.389 38.487 -0.039 0.000 0.979 273 N HN 0.304 nan 8.380 nan 0.000 0.431 274 D N -1.081 119.311 120.400 -0.012 0.000 2.433 274 D HA 0.182 4.842 4.640 0.033 0.000 0.211 274 D C 0.839 177.139 176.300 -0.001 0.000 1.114 274 D CA 0.168 54.164 54.000 -0.005 0.000 0.837 274 D CB 0.425 41.225 40.800 0.000 0.000 0.984 274 D HN 0.216 nan 8.370 nan 0.000 0.505 275 G N 1.861 110.661 108.800 -0.001 0.000 2.198 275 G HA2 -0.315 3.665 3.960 0.033 0.000 0.260 275 G HA3 -0.315 3.665 3.960 0.033 0.000 0.260 275 G C 0.062 174.965 174.900 0.005 0.000 1.025 275 G CA 0.123 45.224 45.100 0.003 0.000 0.769 275 G HN 0.327 nan 8.290 nan 0.000 0.507 276 E N 0.049 120.252 120.200 0.006 0.000 2.383 276 E HA 0.303 4.673 4.350 0.033 0.000 0.264 276 E C 0.263 176.867 176.600 0.007 0.000 1.050 276 E CA -0.368 56.037 56.400 0.009 0.000 0.896 276 E CB 0.617 30.326 29.700 0.015 0.000 0.982 276 E HN 0.361 nan 8.360 nan 0.000 0.424 277 D N 2.722 123.127 120.400 0.008 0.000 2.450 277 D HA -0.026 4.634 4.640 0.033 0.000 0.247 277 D C -1.764 174.537 176.300 0.001 0.000 1.162 277 D CA -1.207 52.795 54.000 0.004 0.000 0.879 277 D CB 0.926 41.730 40.800 0.006 0.000 1.163 277 D HN 0.066 nan 8.370 nan 0.000 0.472 278 P HA -0.179 nan 4.420 nan 0.000 0.216 278 P C 0.641 177.931 177.300 -0.016 0.000 1.153 278 P CA 1.372 64.460 63.100 -0.021 0.000 0.858 278 P CB 0.139 31.817 31.700 -0.038 0.000 0.789 279 E N -0.373 119.819 120.200 -0.014 0.000 2.106 279 E HA -0.150 4.220 4.350 0.033 0.000 0.192 279 E C 1.943 178.556 176.600 0.022 0.000 0.984 279 E CA 0.942 57.340 56.400 -0.004 0.000 0.806 279 E CB -0.296 29.400 29.700 -0.007 0.000 0.750 279 E HN 0.312 nan 8.360 nan 0.000 0.458 280 K N 0.490 120.903 120.400 0.023 0.000 2.097 280 K HA -0.067 4.273 4.320 0.033 0.000 0.205 280 K C 2.215 178.847 176.600 0.052 0.000 1.050 280 K CA 0.985 57.293 56.287 0.035 0.000 0.938 280 K CB -0.079 32.437 32.500 0.027 0.000 0.718 280 K HN 0.045 nan 8.250 nan 0.000 0.442 281 A N 1.635 124.482 122.820 0.046 0.000 1.898 281 A HA -0.076 4.264 4.320 0.033 0.000 0.216 281 A C 2.390 180.039 177.584 0.108 0.000 1.181 281 A CA 1.751 53.827 52.037 0.065 0.000 0.620 281 A CB -0.577 18.443 19.000 0.032 0.000 0.819 281 A HN 0.312 nan 8.150 nan 0.000 0.442 282 A N -0.053 122.814 122.820 0.079 0.000 1.877 282 A HA 0.173 4.513 4.320 0.033 0.000 0.216 282 A C 2.528 180.231 177.584 0.199 0.000 1.186 282 A CA 2.118 54.225 52.037 0.117 0.000 0.620 282 A CB -1.106 17.919 19.000 0.042 0.000 0.822 282 A HN 1.060 nan 8.150 nan 0.000 0.443 283 A N -0.068 122.834 122.820 0.137 0.000 1.908 283 A HA 0.109 4.449 4.320 0.033 0.000 0.218 283 A C 2.521 180.188 177.584 0.138 0.000 1.181 283 A CA 2.296 54.412 52.037 0.132 0.000 0.627 283 A CB -1.094 17.957 19.000 0.085 0.000 0.818 283 A HN 1.101 nan 8.150 nan 0.000 0.445 284 A N -1.605 121.293 122.820 0.130 0.000 1.883 284 A HA -0.209 4.131 4.320 0.033 0.000 0.217 284 A C 2.035 179.702 177.584 0.138 0.000 1.186 284 A CA 1.636 53.739 52.037 0.110 0.000 0.624 284 A CB -0.986 18.075 19.000 0.101 0.000 0.822 284 A HN 0.861 nan 8.150 nan 0.000 0.444 285 W N 0.496 121.821 121.300 0.042 0.000 2.358 285 W HA -0.113 4.567 4.660 0.034 0.000 0.303 285 W C 1.785 178.344 176.519 0.067 0.000 1.208 285 W CA 1.774 59.151 57.345 0.054 0.000 1.274 285 W CB -0.188 29.312 29.460 0.066 0.000 1.138 285 W HN 0.266 nan 8.180 nan 0.000 0.515 286 L N 0.551 121.981 121.223 0.345 0.000 2.046 286 L HA -0.220 4.140 4.340 0.033 0.000 0.208 286 L C 2.362 179.214 176.870 -0.031 0.000 1.077 286 L CA 1.614 56.578 54.840 0.206 0.000 0.747 286 L CB -0.818 41.425 42.059 0.307 0.000 0.896 286 L HN -0.106 nan 8.230 nan 0.000 0.432 287 K N -0.355 120.037 120.400 -0.013 0.000 2.148 287 K HA -0.192 4.148 4.320 0.033 0.000 0.204 287 K C 1.591 178.115 176.600 -0.127 0.000 1.050 287 K CA 1.450 57.707 56.287 -0.050 0.000 0.942 287 K CB -0.101 32.391 32.500 -0.013 0.000 0.724 287 K HN 0.143 nan 8.250 nan 0.000 0.446 288 D N 0.064 120.342 120.400 -0.204 0.000 2.323 288 D HA -0.028 4.632 4.640 0.033 0.000 0.209 288 D C -0.467 175.590 176.300 -0.405 0.000 0.973 288 D CA 0.606 54.446 54.000 -0.267 0.000 0.874 288 D CB 0.211 40.853 40.800 -0.263 0.000 0.930 288 D HN 0.095 nan 8.370 nan 0.000 0.521 289 N N 0.074 118.439 118.700 -0.559 0.000 2.757 289 N HA 0.174 4.934 4.740 0.033 0.000 0.296 289 N C -2.139 173.140 175.510 -0.385 0.000 1.874 289 N CA -0.970 51.712 53.050 -0.613 0.000 0.885 289 N CB 1.828 39.571 38.487 -1.240 0.000 1.242 289 N HN 0.045 nan 8.380 nan 0.000 0.488 290 P HA -0.182 nan 4.420 nan 0.000 0.220 290 P C 0.794 177.992 177.300 -0.170 0.000 1.148 290 P CA 1.237 64.240 63.100 -0.162 0.000 0.803 290 P CB 0.455 32.086 31.700 -0.115 0.000 0.782 291 Q N 0.237 119.926 119.800 -0.185 0.000 2.436 291 Q HA -0.040 4.320 4.340 0.033 0.000 0.209 291 Q C 2.203 178.055 176.000 -0.248 0.000 0.965 291 Q CA 1.395 57.093 55.803 -0.175 0.000 0.910 291 Q CB -0.832 27.823 28.738 -0.138 0.000 0.980 291 Q HN 0.429 nan 8.270 nan 0.000 0.491 292 S N 0.278 115.781 115.700 -0.328 0.000 2.453 292 S HA -0.071 4.419 4.470 0.033 0.000 0.231 292 S C 1.928 175.928 174.600 -0.999 0.000 1.005 292 S CA 0.692 58.563 58.200 -0.549 0.000 0.949 292 S CB -0.534 62.437 63.200 -0.382 0.000 0.774 292 S HN 0.535 nan 8.310 nan 0.000 0.510 293 I N -0.868 119.352 120.570 -0.584 0.000 3.059 293 I HA 0.209 4.399 4.170 0.033 0.000 0.270 293 I C 2.016 178.015 176.117 -0.197 0.000 1.238 293 I CA 0.640 61.725 61.300 -0.359 0.000 1.478 293 I CB -0.334 37.667 38.000 0.002 0.000 1.097 293 I HN 0.022 nan 8.210 nan 0.000 0.455 294 E N 2.459 122.532 120.200 -0.212 0.000 2.033 294 E HA -0.162 4.208 4.350 0.033 0.000 0.199 294 E C -0.391 176.163 176.600 -0.077 0.000 1.011 294 E CA 2.611 58.944 56.400 -0.111 0.000 0.815 294 E CB -1.347 28.289 29.700 -0.106 0.000 0.755 294 E HN 0.514 nan 8.360 nan 0.000 0.451 295 P HA -0.153 nan 4.420 nan 0.000 0.218 295 P C 0.713 178.088 177.300 0.125 0.000 1.149 295 P CA 1.178 64.259 63.100 -0.032 0.000 0.817 295 P CB -0.104 31.555 31.700 -0.069 0.000 0.785 296 W N -0.345 120.955 121.300 -0.000 0.000 2.402 296 W HA 0.016 4.694 4.660 0.029 0.000 0.286 296 W C 1.724 178.248 176.519 0.007 0.000 1.221 296 W CA 0.395 57.735 57.345 -0.008 0.000 1.257 296 W CB -1.313 28.149 29.460 0.004 0.000 1.120 296 W HN -0.087 nan 8.180 nan 0.000 0.551 297 L N 0.504 121.863 121.223 0.226 0.000 2.628 297 L HA 0.136 4.496 4.340 0.033 0.000 0.229 297 L C 0.891 177.819 176.870 0.096 0.000 1.137 297 L CA 0.300 55.229 54.840 0.149 0.000 0.909 297 L CB -1.380 40.757 42.059 0.130 0.000 1.137 297 L HN -0.221 nan 8.230 nan 0.000 0.470 298 S N 0.314 116.066 115.700 0.086 0.000 2.481 298 S HA 0.332 4.822 4.470 0.033 0.000 0.282 298 S C 1.455 176.087 174.600 0.053 0.000 1.243 298 S CA 0.733 58.967 58.200 0.056 0.000 1.078 298 S CB 0.109 63.337 63.200 0.046 0.000 0.916 298 S HN 0.736 nan 8.310 nan 0.000 0.495 299 G N 3.169 111.996 108.800 0.044 0.000 2.184 299 G HA2 -0.224 3.756 3.960 0.033 0.000 0.264 299 G HA3 -0.224 3.756 3.960 0.033 0.000 0.264 299 G C 0.063 174.992 174.900 0.048 0.000 0.975 299 G CA 0.194 45.317 45.100 0.040 0.000 0.642 299 G HN 0.987 nan 8.290 nan 0.000 0.536 300 V N 1.093 121.044 119.914 0.062 0.000 2.407 300 V HA 0.751 4.891 4.120 0.033 0.000 0.278 300 V C 0.800 176.943 176.094 0.083 0.000 1.037 300 V CA -0.100 62.245 62.300 0.076 0.000 0.900 300 V CB 1.223 33.101 31.823 0.092 0.000 0.983 300 V HN 0.960 nan 8.190 nan 0.000 0.459 301 A N 3.781 126.655 122.820 0.091 0.000 2.256 301 A HA 0.736 5.076 4.320 0.033 0.000 0.318 301 A C 0.342 178.004 177.584 0.130 0.000 1.103 301 A CA -0.329 51.761 52.037 0.089 0.000 0.860 301 A CB 1.179 20.220 19.000 0.068 0.000 1.182 301 A HN 0.696 nan 8.150 nan 0.000 0.501 302 T N -0.937 113.674 114.554 0.095 0.000 2.754 302 T HA 0.120 4.490 4.350 0.033 0.000 0.286 302 T C 1.484 176.198 174.700 0.024 0.000 0.997 302 T CA -0.017 62.136 62.100 0.088 0.000 0.982 302 T CB 0.412 69.304 68.868 0.039 0.000 1.027 302 T HN 0.634 nan 8.240 nan 0.000 0.529 303 K N 0.342 120.642 120.400 -0.166 0.000 2.103 303 K HA -0.167 4.172 4.320 0.033 0.000 0.207 303 K C 1.435 177.927 176.600 -0.180 0.000 1.048 303 K CA 2.291 58.327 56.287 -0.419 0.000 0.930 303 K CB -0.261 31.761 32.500 -0.797 0.000 0.716 303 K HN 0.746 nan 8.250 nan 0.000 0.444 304 D N -2.267 118.067 120.400 -0.111 0.000 2.348 304 D HA 0.016 4.676 4.640 0.033 0.000 0.211 304 D C 1.047 177.331 176.300 -0.028 0.000 0.998 304 D CA 0.974 54.936 54.000 -0.063 0.000 0.873 304 D CB 0.427 41.196 40.800 -0.051 0.000 0.925 304 D HN 0.356 nan 8.370 nan 0.000 0.524 305 G N -1.196 107.597 108.800 -0.012 0.000 2.205 305 G HA2 -0.059 3.921 3.960 0.033 0.000 0.180 305 G HA3 -0.059 3.921 3.960 0.033 0.000 0.180 305 G C 0.616 175.525 174.900 0.014 0.000 1.004 305 G CA -0.144 44.961 45.100 0.008 0.000 0.670 305 G HN 0.712 nan 8.290 nan 0.000 0.496 306 G N -0.222 108.585 108.800 0.012 0.000 2.616 306 G HA2 0.456 4.436 3.960 0.033 0.000 0.268 306 G HA3 0.456 4.436 3.960 0.033 0.000 0.268 306 G C -0.256 174.662 174.900 0.030 0.000 1.213 306 G CA 0.367 45.477 45.100 0.017 0.000 0.926 306 G HN 0.389 nan 8.290 nan 0.000 0.523 307 D N -1.163 119.254 120.400 0.029 0.000 2.417 307 D HA 0.349 5.009 4.640 0.033 0.000 0.250 307 D C 1.541 177.871 176.300 0.049 0.000 1.166 307 D CA 0.731 54.753 54.000 0.037 0.000 0.881 307 D CB 0.920 41.737 40.800 0.028 0.000 1.164 307 D HN 0.261 nan 8.370 nan 0.000 0.467 308 G N 3.257 112.095 108.800 0.064 0.000 2.404 308 G HA2 -0.233 3.747 3.960 0.033 0.000 0.215 308 G HA3 -0.233 3.747 3.960 0.033 0.000 0.215 308 G C 1.325 176.272 174.900 0.079 0.000 1.174 308 G CA 0.422 45.573 45.100 0.085 0.000 0.780 308 G HN 0.534 nan 8.290 nan 0.000 0.537 309 L N 1.465 122.727 121.223 0.066 0.000 2.012 309 L HA 0.049 4.409 4.340 0.033 0.000 0.210 309 L C 3.108 180.004 176.870 0.043 0.000 1.073 309 L CA 2.256 57.129 54.840 0.055 0.000 0.748 309 L CB -0.692 41.390 42.059 0.037 0.000 0.891 309 L HN 0.251 nan 8.230 nan 0.000 0.431 310 A N -0.600 122.242 122.820 0.036 0.000 1.883 310 A HA -0.165 4.175 4.320 0.033 0.000 0.217 310 A C 2.446 180.050 177.584 0.034 0.000 1.186 310 A CA 2.078 54.132 52.037 0.028 0.000 0.624 310 A CB -1.239 17.775 19.000 0.023 0.000 0.822 310 A HN 0.585 nan 8.150 nan 0.000 0.444 311 A N -0.767 122.079 122.820 0.044 0.000 1.898 311 A HA 0.040 4.380 4.320 0.033 0.000 0.216 311 A C 2.215 179.834 177.584 0.058 0.000 1.181 311 A CA 1.731 53.797 52.037 0.048 0.000 0.620 311 A CB -0.840 18.193 19.000 0.055 0.000 0.819 311 A HN 0.404 nan 8.150 nan 0.000 0.442 312 V N 0.124 120.080 119.914 0.071 0.000 2.427 312 V HA -0.238 3.902 4.120 0.033 0.000 0.248 312 V C 2.408 178.539 176.094 0.062 0.000 1.051 312 V CA 2.180 64.529 62.300 0.082 0.000 1.048 312 V CB -0.655 31.234 31.823 0.109 0.000 0.666 312 V HN 0.516 nan 8.190 nan 0.000 0.456 313 K N 0.416 120.843 120.400 0.045 0.000 2.032 313 K HA -0.167 4.173 4.320 0.033 0.000 0.209 313 K C 2.313 178.928 176.600 0.026 0.000 1.048 313 K CA 1.635 57.939 56.287 0.028 0.000 0.927 313 K CB -0.434 32.076 32.500 0.016 0.000 0.712 313 K HN 0.470 nan 8.250 nan 0.000 0.441 314 A N 1.206 124.043 122.820 0.027 0.000 1.969 314 A HA -0.074 4.266 4.320 0.033 0.000 0.218 314 A C 2.283 179.883 177.584 0.027 0.000 1.169 314 A CA 1.746 53.797 52.037 0.023 0.000 0.635 314 A CB -0.498 18.515 19.000 0.022 0.000 0.810 314 A HN 0.352 nan 8.150 nan 0.000 0.445 315 A N -0.958 121.884 122.820 0.037 0.000 1.968 315 A HA 0.154 4.494 4.320 0.033 0.000 0.217 315 A C 1.706 179.315 177.584 0.041 0.000 1.169 315 A CA 1.094 53.155 52.037 0.041 0.000 0.638 315 A CB -0.199 18.833 19.000 0.054 0.000 0.812 315 A HN 0.362 nan 8.150 nan 0.000 0.446 316 L N -0.763 120.485 121.223 0.042 0.000 2.607 316 L HA 0.174 4.534 4.340 0.033 0.000 0.228 316 L C 1.432 178.316 176.870 0.023 0.000 1.123 316 L CA 1.109 55.973 54.840 0.040 0.000 0.890 316 L CB -1.254 40.836 42.059 0.051 0.000 1.103 316 L HN 0.602 nan 8.230 nan 0.000 0.468 317 G N 1.033 109.844 108.800 0.019 0.000 2.295 317 G HA2 -0.255 3.725 3.960 0.033 0.000 0.287 317 G HA3 -0.255 3.725 3.960 0.033 0.000 0.287 317 G C 0.354 175.255 174.900 0.001 0.000 1.055 317 G CA 0.380 45.486 45.100 0.009 0.000 0.922 317 G HN 0.215 nan 8.290 nan 0.000 0.503 318 L N 0.000 121.224 121.223 0.002 0.000 2.949 318 L HA 0.000 4.360 4.340 0.033 0.000 0.249 318 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 318 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502