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 3pu5_1_A DATA FIRST_RESID 30 DATA SEQUENCE LADDHIYVTS SGGSFLENVR KHXAEPFEKQ SGVKVTLVPG TNPAHALKIL DATA SEQUENCE SSRGTPPYDV AAFGGNDXYR LIRAKKLAQV DEKSVPSLAD VPEKFKADWE DATA SEQUENCE GCGSLYDYSS VGIAYRPDKI QGGVKSWKEF VERTVAGEFG KQVFFNNLSS DATA SEQUENCE NVRGAEVLSX FGKIYGSGYG DIEASIATLE RXKPHIFKFF TAFNDPVVLL DATA SEQUENCE TSGEGAIGPG WDGRTFIAED STKGXVKWVD PTEGAVSSGP VXAVVKGGKE DATA SEQUENCE DLAKAFXNYA LGEEAQKAFC EAXYYGAVNR KVQYSEKLKH RLPSIDSVQL DATA SEQUENCE VDTALLIKNX SALLDLWNKR IA 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.881 176.870 0.018 0.000 1.165 30 L CA 0.000 54.841 54.840 0.001 0.000 0.813 30 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 31 A N 0.044 122.881 122.820 0.029 0.000 1.978 31 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 31 A C 1.511 179.143 177.584 0.079 0.000 1.170 31 A CA 2.198 54.267 52.037 0.053 0.000 0.636 31 A CB -0.657 18.369 19.000 0.044 0.000 0.810 31 A HN 0.620 nan 8.150 nan 0.000 0.448 32 D N 0.464 120.901 120.400 0.062 0.000 2.347 32 D HA 0.007 4.646 4.640 -0.001 0.000 0.213 32 D C -0.261 176.091 176.300 0.088 0.000 0.985 32 D CA 0.400 54.444 54.000 0.072 0.000 0.879 32 D CB -0.163 40.666 40.800 0.049 0.000 0.919 32 D HN 0.363 nan 8.370 nan 0.000 0.526 33 D N 1.069 121.513 120.400 0.074 0.000 2.713 33 D HA 0.030 4.669 4.640 -0.001 0.000 0.229 33 D C -0.177 176.184 176.300 0.102 0.000 1.136 33 D CA 0.237 54.277 54.000 0.067 0.000 1.010 33 D CB -0.164 40.647 40.800 0.018 0.000 1.084 33 D HN 0.125 nan 8.370 nan 0.000 0.495 34 H N 1.542 120.609 119.070 -0.005 0.000 3.149 34 H HA 0.328 4.883 4.556 -0.001 0.000 0.334 34 H C -1.035 174.255 175.328 -0.063 0.000 1.000 34 H CA -0.817 55.193 56.048 -0.062 0.000 1.415 34 H CB 0.561 30.295 29.762 -0.046 0.000 1.819 34 H HN 0.155 nan 8.280 nan 0.000 0.486 35 I N 1.235 121.851 120.570 0.077 0.000 2.693 35 I HA 0.566 4.735 4.170 -0.001 0.000 0.303 35 I C -1.347 174.580 176.117 -0.316 0.000 1.025 35 I CA -1.098 60.160 61.300 -0.070 0.000 1.086 35 I CB 2.232 40.204 38.000 -0.047 0.000 1.268 35 I HN 0.269 nan 8.210 nan 0.000 0.440 36 Y N 3.502 123.731 120.300 -0.118 0.000 2.335 36 Y HA 0.664 5.213 4.550 -0.001 0.000 0.338 36 Y C -0.325 175.472 175.900 -0.173 0.000 0.977 36 Y CA -0.808 57.227 58.100 -0.108 0.000 1.114 36 Y CB 2.116 40.584 38.460 0.014 0.000 1.182 36 Y HN 0.298 nan 8.280 nan 0.000 0.463 37 V N 2.939 122.743 119.914 -0.183 0.000 2.483 37 V HA 0.339 4.458 4.120 -0.001 0.000 0.297 37 V C -0.063 175.840 176.094 -0.318 0.000 1.027 37 V CA -1.160 60.961 62.300 -0.299 0.000 0.855 37 V CB 1.848 33.367 31.823 -0.507 0.000 0.995 37 V HN 0.877 nan 8.190 nan 0.000 0.424 38 T N 1.883 116.190 114.554 -0.411 0.000 2.900 38 T HA 0.572 4.921 4.350 -0.001 0.000 0.307 38 T C 0.097 174.681 174.700 -0.194 0.000 1.065 38 T CA -0.079 61.673 62.100 -0.580 0.000 1.105 38 T CB 1.576 69.890 68.868 -0.922 0.000 0.979 38 T HN 0.750 nan 8.240 nan 0.000 0.544 39 S N -0.396 115.288 115.700 -0.026 0.000 2.727 39 S HA 0.621 5.090 4.470 -0.001 0.000 0.278 39 S C 0.816 175.591 174.600 0.291 0.000 1.186 39 S CA -0.127 58.198 58.200 0.210 0.000 0.836 39 S CB 1.104 64.434 63.200 0.216 0.000 1.186 39 S HN 1.095 nan 8.310 nan 0.000 0.499 40 S N 0.770 116.625 115.700 0.258 0.000 2.500 40 S HA 0.795 5.265 4.470 -0.001 0.000 0.174 40 S C 0.944 175.624 174.600 0.134 0.000 0.857 40 S CA 0.487 58.773 58.200 0.142 0.000 0.905 40 S CB -0.734 62.459 63.200 -0.012 0.000 0.819 40 S HN 1.664 nan 8.310 nan 0.000 0.557 41 G N -1.457 107.438 108.800 0.159 0.000 2.340 41 G HA2 0.547 4.506 3.960 -0.001 0.000 0.299 41 G HA3 0.547 4.506 3.960 -0.001 0.000 0.299 41 G C 0.208 175.199 174.900 0.152 0.000 1.291 41 G CA -0.012 45.167 45.100 0.132 0.000 0.841 41 G HN 1.501 nan 8.290 nan 0.000 0.500 42 G N -0.416 108.448 108.800 0.107 0.000 2.594 42 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.297 42 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.297 42 G C 1.604 176.580 174.900 0.127 0.000 1.273 42 G CA 1.395 46.552 45.100 0.096 0.000 0.974 42 G HN 2.072 nan 8.290 nan 0.000 0.552 43 S N -1.071 114.697 115.700 0.113 0.000 2.383 43 S HA -0.019 4.450 4.470 -0.001 0.000 0.227 43 S C 2.107 176.806 174.600 0.166 0.000 1.026 43 S CA 2.012 60.271 58.200 0.097 0.000 0.981 43 S CB -0.385 62.839 63.200 0.040 0.000 0.818 43 S HN 0.792 nan 8.310 nan 0.000 0.472 44 F N 1.881 121.890 119.950 0.098 0.000 2.069 44 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 44 F C 1.992 177.954 175.800 0.270 0.000 1.113 44 F CA 1.860 59.989 58.000 0.215 0.000 1.214 44 F CB -0.547 38.583 39.000 0.216 0.000 0.978 44 F HN 0.237 nan 8.300 nan 0.000 0.474 45 L N 0.264 121.748 121.223 0.435 0.000 2.046 45 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 45 L C 2.266 179.225 176.870 0.148 0.000 1.077 45 L CA 1.880 56.890 54.840 0.283 0.000 0.747 45 L CB -0.547 41.657 42.059 0.242 0.000 0.896 45 L HN 0.233 nan 8.230 nan 0.000 0.432 46 E N -0.333 119.943 120.200 0.128 0.000 2.110 46 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 46 E C 1.802 178.445 176.600 0.073 0.000 0.988 46 E CA 1.327 57.772 56.400 0.075 0.000 0.804 46 E CB -0.145 29.590 29.700 0.058 0.000 0.745 46 E HN 0.591 nan 8.360 nan 0.000 0.458 47 N N 0.330 119.108 118.700 0.130 0.000 2.300 47 N HA -0.073 4.667 4.740 -0.001 0.000 0.179 47 N C 1.952 177.679 175.510 0.362 0.000 1.016 47 N CA 0.596 53.793 53.050 0.244 0.000 0.876 47 N CB 0.215 38.818 38.487 0.192 0.000 0.979 47 N HN 0.009 nan 8.380 nan 0.000 0.432 48 V N 1.822 121.853 119.914 0.196 0.000 2.343 48 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 48 V C 2.596 178.718 176.094 0.047 0.000 1.051 48 V CA 1.515 63.797 62.300 -0.031 0.000 1.036 48 V CB -0.471 31.277 31.823 -0.125 0.000 0.654 48 V HN 0.288 nan 8.190 nan 0.000 0.451 49 R N 0.314 120.842 120.500 0.047 0.000 2.070 49 R HA -0.215 4.124 4.340 -0.001 0.000 0.233 49 R C 2.467 178.766 176.300 -0.001 0.000 1.137 49 R CA 2.163 58.278 56.100 0.026 0.000 0.945 49 R CB -0.283 30.025 30.300 0.013 0.000 0.845 49 R HN 0.466 nan 8.270 nan 0.000 0.430 50 K N -0.751 119.606 120.400 -0.071 0.000 2.057 50 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 50 K C 0.366 176.794 176.600 -0.287 0.000 1.049 50 K CA 1.088 57.224 56.287 -0.251 0.000 0.931 50 K CB 0.044 32.266 32.500 -0.463 0.000 0.714 50 K HN 0.279 nan 8.250 nan 0.000 0.440 54 E N 0.762 121.021 120.200 0.098 0.000 2.031 54 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 54 E C -0.960 175.654 176.600 0.022 0.000 0.994 54 E CA 1.757 58.178 56.400 0.035 0.000 0.800 54 E CB -0.615 29.082 29.700 -0.005 0.000 0.752 54 E HN 0.504 nan 8.360 nan 0.000 0.447 55 P HA -0.179 nan 4.420 nan 0.000 0.216 55 P C 1.133 178.312 177.300 -0.201 0.000 1.150 55 P CA 0.977 64.076 63.100 -0.002 0.000 0.837 55 P CB -0.058 31.747 31.700 0.175 0.000 0.786 56 F N 1.175 120.898 119.950 -0.378 0.000 2.102 56 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 56 F C 2.007 177.665 175.800 -0.236 0.000 1.105 56 F CA 1.582 59.280 58.000 -0.504 0.000 1.239 56 F CB -0.667 38.220 39.000 -0.188 0.000 0.991 56 F HN -0.102 nan 8.300 nan 0.000 0.474 57 E N 0.242 120.357 120.200 -0.142 0.000 2.085 57 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 57 E C 2.197 178.635 176.600 -0.270 0.000 0.994 57 E CA 1.649 57.920 56.400 -0.215 0.000 0.801 57 E CB -0.219 29.429 29.700 -0.087 0.000 0.743 57 E HN 0.461 nan 8.360 nan 0.000 0.453 58 K N 0.530 120.805 120.400 -0.208 0.000 2.057 58 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 58 K C 2.238 178.707 176.600 -0.218 0.000 1.049 58 K CA 1.351 57.534 56.287 -0.175 0.000 0.931 58 K CB -0.040 32.389 32.500 -0.118 0.000 0.714 58 K HN 0.155 nan 8.250 nan 0.000 0.440 59 Q N -0.357 119.262 119.800 -0.303 0.000 2.269 59 Q HA -0.045 4.294 4.340 -0.001 0.000 0.201 59 Q C 1.964 177.763 176.000 -0.335 0.000 0.946 59 Q CA 1.414 57.046 55.803 -0.285 0.000 0.877 59 Q CB 0.373 28.937 28.738 -0.289 0.000 0.963 59 Q HN 0.287 nan 8.270 nan 0.000 0.472 60 S N -1.733 113.653 115.700 -0.523 0.000 2.506 60 S HA 0.241 4.710 4.470 -0.001 0.000 0.219 60 S C 1.528 175.917 174.600 -0.352 0.000 1.031 60 S CA 0.415 58.298 58.200 -0.528 0.000 0.911 60 S CB 0.756 63.329 63.200 -1.046 0.000 0.812 60 S HN 0.430 nan 8.310 nan 0.000 0.497 61 G N 0.814 109.423 108.800 -0.318 0.000 2.162 61 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 61 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 61 G C 0.023 174.811 174.900 -0.187 0.000 0.976 61 G CA 0.252 45.228 45.100 -0.208 0.000 0.655 61 G HN 0.786 nan 8.290 nan 0.000 0.533 62 V N 1.111 120.876 119.914 -0.248 0.000 2.383 62 V HA 0.433 4.552 4.120 -0.001 0.000 0.275 62 V C 0.805 176.858 176.094 -0.069 0.000 1.036 62 V CA -0.416 61.819 62.300 -0.109 0.000 0.889 62 V CB 1.510 33.337 31.823 0.006 0.000 0.985 62 V HN 0.472 nan 8.190 nan 0.000 0.459 63 K N 4.376 124.715 120.400 -0.102 0.000 2.326 63 K HA 0.417 4.737 4.320 -0.001 0.000 0.275 63 K C -0.964 175.589 176.600 -0.078 0.000 1.018 63 K CA -0.152 56.018 56.287 -0.195 0.000 0.962 63 K CB 0.958 33.146 32.500 -0.521 0.000 0.953 63 K HN 0.465 nan 8.250 nan 0.000 0.475 64 V N 3.766 123.623 119.914 -0.094 0.000 2.487 64 V HA 0.259 4.379 4.120 -0.001 0.000 0.298 64 V C -0.634 175.371 176.094 -0.150 0.000 1.028 64 V CA -0.843 61.381 62.300 -0.126 0.000 0.860 64 V CB 1.868 33.599 31.823 -0.153 0.000 0.991 64 V HN 0.884 nan 8.190 nan 0.000 0.427 65 T N 6.465 120.889 114.554 -0.216 0.000 2.758 65 T HA 0.577 4.926 4.350 -0.001 0.000 0.285 65 T C -0.218 174.400 174.700 -0.138 0.000 0.981 65 T CA -0.260 61.741 62.100 -0.165 0.000 0.965 65 T CB 0.698 69.420 68.868 -0.243 0.000 0.927 65 T HN 0.360 nan 8.240 nan 0.000 0.448 66 L N 3.749 124.927 121.223 -0.075 0.000 2.281 66 L HA 0.452 4.792 4.340 -0.001 0.000 0.285 66 L C -0.198 176.671 176.870 -0.002 0.000 1.074 66 L CA -0.863 53.940 54.840 -0.061 0.000 0.817 66 L CB 1.003 43.048 42.059 -0.023 0.000 1.168 66 L HN 0.336 nan 8.230 nan 0.000 0.434 67 V N 5.255 125.144 119.914 -0.042 0.000 2.318 67 V HA 0.258 4.378 4.120 -0.001 0.000 0.271 67 V C -2.060 174.099 176.094 0.108 0.000 1.030 67 V CA -1.821 60.486 62.300 0.011 0.000 0.844 67 V CB 0.867 32.612 31.823 -0.129 0.000 1.015 67 V HN 0.586 nan 8.190 nan 0.000 0.460 68 P HA 0.487 nan 4.420 nan 0.000 0.269 68 P C 0.311 177.657 177.300 0.077 0.000 1.209 68 P CA 0.438 63.618 63.100 0.133 0.000 0.776 68 P CB 0.963 32.711 31.700 0.080 0.000 0.876 69 G N 0.150 108.934 108.800 -0.027 0.000 2.338 69 G HA2 0.442 4.401 3.960 -0.001 0.000 0.295 69 G HA3 0.442 4.401 3.960 -0.001 0.000 0.295 69 G C -0.984 173.695 174.900 -0.368 0.000 1.461 69 G CA -0.544 44.310 45.100 -0.410 0.000 0.817 69 G HN 0.605 nan 8.290 nan 0.000 0.556 70 T N -0.778 113.555 114.554 -0.367 0.000 2.882 70 T HA 0.318 4.667 4.350 -0.001 0.000 0.287 70 T C 1.297 175.827 174.700 -0.284 0.000 1.014 70 T CA -0.135 61.828 62.100 -0.229 0.000 1.049 70 T CB 1.227 69.998 68.868 -0.162 0.000 1.001 70 T HN 0.339 nan 8.240 nan 0.000 0.525 71 N N 2.127 120.724 118.700 -0.173 0.000 2.036 71 N HA -0.047 4.692 4.740 -0.001 0.000 0.195 71 N C -1.004 174.280 175.510 -0.375 0.000 1.037 71 N CA 1.244 54.135 53.050 -0.266 0.000 0.855 71 N CB -1.801 36.666 38.487 -0.033 0.000 1.033 71 N HN 0.546 nan 8.380 nan 0.000 0.423 72 P HA -0.013 nan 4.420 nan 0.000 0.217 72 P C 1.092 178.298 177.300 -0.158 0.000 1.150 72 P CA 1.514 64.531 63.100 -0.139 0.000 0.832 72 P CB -0.063 31.589 31.700 -0.080 0.000 0.787 73 A N -0.915 121.788 122.820 -0.194 0.000 1.873 73 A HA -0.214 4.105 4.320 -0.001 0.000 0.215 73 A C 2.037 179.543 177.584 -0.130 0.000 1.186 73 A CA 1.538 53.475 52.037 -0.167 0.000 0.616 73 A CB -1.871 17.005 19.000 -0.207 0.000 0.823 73 A HN 0.216 nan 8.150 nan 0.000 0.442 74 H N -0.610 118.328 119.070 -0.220 0.000 2.319 74 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 74 H C 2.544 177.763 175.328 -0.182 0.000 1.092 74 H CA 1.173 57.103 56.048 -0.197 0.000 1.302 74 H CB -0.004 29.480 29.762 -0.463 0.000 1.373 74 H HN 0.548 nan 8.280 nan 0.000 0.497 75 A N 0.784 123.429 122.820 -0.292 0.000 1.877 75 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 75 A C 2.275 179.887 177.584 0.048 0.000 1.186 75 A CA 1.544 53.561 52.037 -0.033 0.000 0.620 75 A CB -0.725 18.262 19.000 -0.021 0.000 0.822 75 A HN 0.338 nan 8.150 nan 0.000 0.443 76 L N -0.084 121.138 121.223 -0.001 0.000 2.083 76 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 76 L C 2.285 179.166 176.870 0.019 0.000 1.083 76 L CA 2.646 57.493 54.840 0.012 0.000 0.752 76 L CB -0.572 41.481 42.059 -0.009 0.000 0.899 76 L HN 0.476 nan 8.230 nan 0.000 0.433 77 K N -0.446 119.973 120.400 0.032 0.000 2.057 77 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 77 K C 2.060 178.656 176.600 -0.007 0.000 1.049 77 K CA 1.992 58.287 56.287 0.014 0.000 0.931 77 K CB -0.238 32.298 32.500 0.060 0.000 0.714 77 K HN 0.419 nan 8.250 nan 0.000 0.440 78 I N 0.752 121.361 120.570 0.066 0.000 2.252 78 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 78 I C 2.218 178.361 176.117 0.043 0.000 1.102 78 I CA 0.826 62.163 61.300 0.063 0.000 1.385 78 I CB -0.139 37.968 38.000 0.178 0.000 1.064 78 I HN 0.183 nan 8.210 nan 0.000 0.414 79 L N 0.071 121.329 121.223 0.058 0.000 2.012 79 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 79 L C 2.524 179.402 176.870 0.014 0.000 1.073 79 L CA 1.562 56.426 54.840 0.041 0.000 0.748 79 L CB -0.270 41.816 42.059 0.045 0.000 0.891 79 L HN 0.204 nan 8.230 nan 0.000 0.431 80 S N -1.341 114.360 115.700 0.001 0.000 2.522 80 S HA -0.058 4.412 4.470 -0.001 0.000 0.227 80 S C 0.983 175.566 174.600 -0.029 0.000 0.986 80 S CA 0.160 58.352 58.200 -0.014 0.000 0.929 80 S CB -0.124 63.064 63.200 -0.020 0.000 0.769 80 S HN 0.398 nan 8.310 nan 0.000 0.529 81 S N 1.630 117.307 115.700 -0.039 0.000 2.560 81 S HA 0.477 4.946 4.470 -0.001 0.000 0.284 81 S C 0.181 174.755 174.600 -0.043 0.000 1.327 81 S CA -0.238 57.926 58.200 -0.060 0.000 1.055 81 S CB 0.370 63.520 63.200 -0.082 0.000 0.868 81 S HN 0.576 nan 8.310 nan 0.000 0.506 82 R N 2.063 122.534 120.500 -0.049 0.000 2.621 82 R HA 0.738 5.077 4.340 -0.001 0.000 0.292 82 R C 0.945 177.220 176.300 -0.042 0.000 0.969 82 R CA -0.058 56.020 56.100 -0.037 0.000 0.887 82 R CB 0.189 30.470 30.300 -0.031 0.000 1.180 82 R HN 2.099 nan 8.270 nan 0.000 0.450 83 G N 0.412 109.191 108.800 -0.033 0.000 2.523 83 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.271 83 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.271 83 G C 0.411 175.287 174.900 -0.040 0.000 1.146 83 G CA 0.237 45.317 45.100 -0.033 0.000 0.961 83 G HN 1.433 nan 8.290 nan 0.000 0.549 84 T N 4.778 119.303 114.554 -0.049 0.000 2.779 84 T HA 0.527 4.876 4.350 -0.001 0.000 0.296 84 T C -1.917 172.731 174.700 -0.087 0.000 0.938 84 T CA -0.017 62.049 62.100 -0.056 0.000 1.119 84 T CB 1.275 70.109 68.868 -0.056 0.000 0.891 84 T HN 0.544 nan 8.240 nan 0.000 0.526 85 P HA 0.174 nan 4.420 nan 0.000 0.272 85 P C -1.659 175.523 177.300 -0.198 0.000 1.223 85 P CA -1.450 61.575 63.100 -0.124 0.000 0.784 85 P CB 0.201 31.860 31.700 -0.068 0.000 0.923 86 P HA -0.028 nan 4.420 nan 0.000 0.224 86 P C -0.436 176.641 177.300 -0.373 0.000 1.157 86 P CA 1.410 64.197 63.100 -0.522 0.000 0.799 86 P CB 0.173 31.355 31.700 -0.863 0.000 0.809 87 Y N -0.294 119.970 120.300 -0.061 0.000 2.468 87 Y HA 0.320 4.869 4.550 -0.001 0.000 0.342 87 Y C 1.330 177.227 175.900 -0.005 0.000 1.021 87 Y CA -1.599 56.493 58.100 -0.014 0.000 1.079 87 Y CB 0.893 39.347 38.460 -0.010 0.000 1.226 87 Y HN -0.241 nan 8.280 nan 0.000 0.460 88 D N 0.573 121.078 120.400 0.175 0.000 2.324 88 D HA 0.111 4.751 4.640 -0.001 0.000 0.212 88 D C -0.419 175.898 176.300 0.027 0.000 0.984 88 D CA 0.943 54.988 54.000 0.075 0.000 0.885 88 D CB 1.059 41.892 40.800 0.055 0.000 0.996 88 D HN 0.157 nan 8.370 nan 0.000 0.505 89 V N 1.352 121.260 119.914 -0.009 0.000 2.483 89 V HA 0.514 4.633 4.120 -0.001 0.000 0.297 89 V C -0.398 175.647 176.094 -0.082 0.000 1.027 89 V CA -1.053 61.207 62.300 -0.067 0.000 0.855 89 V CB 1.683 33.427 31.823 -0.131 0.000 0.995 89 V HN 0.066 nan 8.190 nan 0.000 0.424 90 A N 4.099 126.861 122.820 -0.095 0.000 2.269 90 A HA 0.836 5.156 4.320 -0.001 0.000 0.302 90 A C 0.285 177.667 177.584 -0.336 0.000 1.266 90 A CA 0.007 51.951 52.037 -0.156 0.000 0.894 90 A CB 0.539 19.435 19.000 -0.173 0.000 1.147 90 A HN 1.447 nan 8.150 nan 0.000 0.537 91 A N 3.379 126.041 122.820 -0.263 0.000 2.605 91 A HA 0.777 5.096 4.320 -0.001 0.000 0.293 91 A C -0.580 177.050 177.584 0.076 0.000 1.216 91 A CA -0.455 51.487 52.037 -0.158 0.000 0.742 91 A CB -0.057 18.862 19.000 -0.134 0.000 1.170 91 A HN 1.769 nan 8.150 nan 0.000 0.443 92 F N -0.066 119.937 119.950 0.088 0.000 3.250 92 F HA 0.765 5.291 4.527 -0.001 0.000 0.326 92 F C 0.427 176.229 175.800 0.003 0.000 1.154 92 F CA -0.832 57.201 58.000 0.054 0.000 0.870 92 F CB 0.091 39.139 39.000 0.080 0.000 1.476 92 F HN 0.669 nan 8.300 nan 0.000 0.491 93 G N 0.043 109.073 108.800 0.383 0.000 2.559 93 G HA2 0.378 4.337 3.960 -0.001 0.000 0.235 93 G HA3 0.378 4.337 3.960 -0.001 0.000 0.235 93 G C 0.795 175.828 174.900 0.222 0.000 1.266 93 G CA -0.155 45.072 45.100 0.211 0.000 0.847 93 G HN 1.308 nan 8.290 nan 0.000 0.583 94 G N 0.935 109.844 108.800 0.181 0.000 2.418 94 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 94 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 94 G C 1.681 176.818 174.900 0.395 0.000 1.158 94 G CA 0.974 46.263 45.100 0.315 0.000 0.771 94 G HN 0.570 nan 8.290 nan 0.000 0.545 95 N N 1.401 120.266 118.700 0.274 0.000 2.036 95 N HA -0.071 4.668 4.740 -0.001 0.000 0.195 95 N C 0.870 176.559 175.510 0.298 0.000 1.037 95 N CA 0.982 54.173 53.050 0.234 0.000 0.855 95 N CB -0.305 38.268 38.487 0.143 0.000 1.033 95 N HN 0.336 nan 8.380 nan 0.000 0.423 99 R N 0.734 121.405 120.500 0.285 0.000 2.081 99 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 99 R C 1.647 178.013 176.300 0.109 0.000 1.131 99 R CA 2.058 58.265 56.100 0.177 0.000 0.960 99 R CB -0.275 30.132 30.300 0.179 0.000 0.856 99 R HN 0.324 nan 8.270 nan 0.000 0.436 100 L N 0.356 121.665 121.223 0.143 0.000 2.156 100 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 100 L C 2.289 179.183 176.870 0.040 0.000 1.095 100 L CA 0.608 55.511 54.840 0.105 0.000 0.770 100 L CB -0.345 41.801 42.059 0.145 0.000 0.914 100 L HN 0.203 nan 8.230 nan 0.000 0.439 101 I N -0.022 120.551 120.570 0.006 0.000 2.179 101 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 101 I C 2.693 178.735 176.117 -0.125 0.000 1.088 101 I CA 1.383 62.638 61.300 -0.075 0.000 1.357 101 I CB -0.907 36.974 38.000 -0.199 0.000 1.051 101 I HN 0.308 nan 8.210 nan 0.000 0.409 102 R N 0.783 121.182 120.500 -0.167 0.000 2.152 102 R HA -0.021 4.318 4.340 -0.001 0.000 0.232 102 R C 1.756 178.036 176.300 -0.032 0.000 1.117 102 R CA 1.202 57.238 56.100 -0.107 0.000 0.981 102 R CB -0.685 29.579 30.300 -0.060 0.000 0.870 102 R HN 0.357 nan 8.270 nan 0.000 0.451 103 A N 0.953 123.769 122.820 -0.007 0.000 2.345 103 A HA 0.111 4.430 4.320 -0.001 0.000 0.225 103 A C -0.108 177.481 177.584 0.010 0.000 1.243 103 A CA -0.267 51.777 52.037 0.011 0.000 0.875 103 A CB 0.147 19.164 19.000 0.028 0.000 0.929 103 A HN 0.062 nan 8.150 nan 0.000 0.502 104 K N -0.269 120.132 120.400 0.001 0.000 3.096 104 K HA -0.144 4.175 4.320 -0.001 0.000 0.266 104 K C -0.003 176.606 176.600 0.015 0.000 1.043 104 K CA 0.827 57.117 56.287 0.006 0.000 0.758 104 K CB -1.747 30.755 32.500 0.004 0.000 1.260 104 K HN 0.498 nan 8.250 nan 0.000 0.481 105 K N 0.040 120.454 120.400 0.023 0.000 2.374 105 K HA 0.248 4.567 4.320 -0.001 0.000 0.196 105 K C 0.860 177.476 176.600 0.028 0.000 1.023 105 K CA 0.180 56.485 56.287 0.030 0.000 1.103 105 K CB 0.493 33.022 32.500 0.048 0.000 0.848 105 K HN 0.283 nan 8.250 nan 0.000 0.528 106 L N 0.654 121.890 121.223 0.022 0.000 2.334 106 L HA 0.485 4.824 4.340 -0.001 0.000 0.276 106 L C 0.029 176.909 176.870 0.017 0.000 1.014 106 L CA -1.095 53.754 54.840 0.015 0.000 0.815 106 L CB 1.760 43.826 42.059 0.011 0.000 1.268 106 L HN -0.155 nan 8.230 nan 0.000 0.428 107 A N 2.298 125.126 122.820 0.014 0.000 2.340 107 A HA 0.400 4.719 4.320 -0.001 0.000 0.268 107 A C -0.111 177.486 177.584 0.021 0.000 1.100 107 A CA -0.485 51.562 52.037 0.017 0.000 0.803 107 A CB 0.451 19.460 19.000 0.015 0.000 1.043 107 A HN 0.776 nan 8.150 nan 0.000 0.488 108 Q N 0.347 120.161 119.800 0.024 0.000 2.330 108 Q HA 0.432 4.772 4.340 -0.001 0.000 0.279 108 Q C -0.348 175.669 176.000 0.028 0.000 1.024 108 Q CA -0.291 55.530 55.803 0.030 0.000 0.900 108 Q CB 0.303 29.058 28.738 0.028 0.000 1.221 108 Q HN 0.865 nan 8.270 nan 0.000 0.396 109 V N -0.675 119.259 119.914 0.034 0.000 2.925 109 V HA 0.780 4.899 4.120 -0.001 0.000 0.311 109 V C -1.372 174.744 176.094 0.037 0.000 1.104 109 V CA -0.766 61.552 62.300 0.030 0.000 0.954 109 V CB 2.014 33.850 31.823 0.022 0.000 1.022 109 V HN 1.094 nan 8.190 nan 0.000 0.427 110 D N 0.493 120.912 120.400 0.032 0.000 2.838 110 D HA 0.320 4.959 4.640 -0.001 0.000 0.334 110 D C 0.421 176.738 176.300 0.029 0.000 1.315 110 D CA -0.287 53.734 54.000 0.035 0.000 0.917 110 D CB 0.967 41.787 40.800 0.034 0.000 1.435 110 D HN 0.455 nan 8.370 nan 0.000 0.517 111 E N -0.542 119.676 120.200 0.030 0.000 2.265 111 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 111 E C 1.136 177.749 176.600 0.022 0.000 0.996 111 E CA 1.016 57.432 56.400 0.026 0.000 0.832 111 E CB -0.035 29.682 29.700 0.028 0.000 0.756 111 E HN 0.265 nan 8.360 nan 0.000 0.491 112 K N 0.353 120.766 120.400 0.023 0.000 2.007 112 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 112 K C 2.354 178.967 176.600 0.022 0.000 1.047 112 K CA 1.617 57.917 56.287 0.021 0.000 0.937 112 K CB -0.051 32.462 32.500 0.021 0.000 0.718 112 K HN 0.076 nan 8.250 nan 0.000 0.438 113 S N -0.671 115.043 115.700 0.022 0.000 2.446 113 S HA 0.049 4.519 4.470 -0.001 0.000 0.225 113 S C 0.642 175.255 174.600 0.022 0.000 1.016 113 S CA -0.059 58.155 58.200 0.023 0.000 0.943 113 S CB 0.372 63.586 63.200 0.023 0.000 0.786 113 S HN -0.055 nan 8.310 nan 0.000 0.508 114 V N 2.967 122.891 119.914 0.017 0.000 2.465 114 V HA 0.343 4.462 4.120 -0.001 0.000 0.263 114 V C -2.200 173.899 176.094 0.008 0.000 0.981 114 V CA -1.499 60.806 62.300 0.008 0.000 0.838 114 V CB 1.252 33.073 31.823 -0.003 0.000 1.068 114 V HN 0.068 nan 8.190 nan 0.000 0.458 115 P HA -0.136 nan 4.420 nan 0.000 0.217 115 P C 1.814 179.116 177.300 0.004 0.000 1.148 115 P CA 1.391 64.498 63.100 0.011 0.000 0.828 115 P CB 0.294 32.003 31.700 0.014 0.000 0.783 116 S N -0.763 114.930 115.700 -0.011 0.000 2.419 116 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 116 S C 1.713 176.310 174.600 -0.006 0.000 1.019 116 S CA 0.914 59.099 58.200 -0.025 0.000 0.982 116 S CB -1.110 62.052 63.200 -0.063 0.000 0.789 116 S HN 0.174 nan 8.310 nan 0.000 0.490 117 L N 0.868 122.096 121.223 0.008 0.000 2.261 117 L HA -0.151 4.188 4.340 -0.001 0.000 0.216 117 L C 2.587 179.484 176.870 0.046 0.000 1.114 117 L CA 0.911 55.771 54.840 0.034 0.000 0.777 117 L CB -0.618 41.465 42.059 0.040 0.000 0.910 117 L HN 0.335 nan 8.230 nan 0.000 0.440 118 A N -0.634 122.206 122.820 0.033 0.000 2.067 118 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 118 A C 1.608 179.218 177.584 0.042 0.000 1.158 118 A CA 1.508 53.567 52.037 0.037 0.000 0.661 118 A CB -0.226 18.790 19.000 0.026 0.000 0.801 118 A HN 0.359 nan 8.150 nan 0.000 0.452 119 D N -0.692 119.729 120.400 0.035 0.000 2.340 119 D HA 0.188 4.827 4.640 -0.001 0.000 0.217 119 D C -0.319 176.021 176.300 0.066 0.000 1.081 119 D CA 0.257 54.280 54.000 0.038 0.000 0.842 119 D CB 0.606 41.411 40.800 0.010 0.000 0.934 119 D HN 0.146 nan 8.370 nan 0.000 0.511 120 V N 2.806 122.775 119.914 0.091 0.000 2.350 120 V HA 0.240 4.359 4.120 -0.001 0.000 0.276 120 V C -2.141 174.093 176.094 0.233 0.000 1.028 120 V CA -1.815 60.580 62.300 0.159 0.000 0.860 120 V CB 1.679 33.586 31.823 0.141 0.000 0.990 120 V HN -0.166 nan 8.190 nan 0.000 0.453 121 P HA 0.025 nan 4.420 nan 0.000 0.267 121 P C 0.809 178.219 177.300 0.183 0.000 1.200 121 P CA 0.083 63.325 63.100 0.237 0.000 0.772 121 P CB 0.807 32.650 31.700 0.239 0.000 0.855 122 E N 3.890 124.135 120.200 0.075 0.000 2.130 122 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 122 E C 1.586 178.185 176.600 -0.002 0.000 0.998 122 E CA 1.966 58.397 56.400 0.051 0.000 0.806 122 E CB -0.474 29.240 29.700 0.022 0.000 0.738 122 E HN 0.480 nan 8.360 nan 0.000 0.459 123 K N -0.719 119.594 120.400 -0.146 0.000 2.211 123 K HA -0.164 4.155 4.320 -0.001 0.000 0.204 123 K C 1.578 178.038 176.600 -0.233 0.000 1.047 123 K CA 1.554 57.681 56.287 -0.266 0.000 0.935 123 K CB -0.547 31.682 32.500 -0.452 0.000 0.728 123 K HN 0.120 nan 8.250 nan 0.000 0.452 124 F N 1.704 121.722 119.950 0.113 0.000 2.661 124 F HA 0.125 4.651 4.527 -0.001 0.000 0.298 124 F C 1.601 177.586 175.800 0.308 0.000 1.137 124 F CA 0.673 58.787 58.000 0.189 0.000 1.454 124 F CB 0.135 39.230 39.000 0.159 0.000 1.103 124 F HN -0.014 nan 8.300 nan 0.000 0.577 125 K N -0.700 119.922 120.400 0.369 0.000 2.380 125 K HA 0.330 4.649 4.320 -0.001 0.000 0.198 125 K C 2.078 178.807 176.600 0.215 0.000 1.070 125 K CA 0.576 57.103 56.287 0.401 0.000 1.040 125 K CB 0.152 32.809 32.500 0.262 0.000 0.903 125 K HN 0.067 nan 8.250 nan 0.000 0.549 126 A N 2.067 124.911 122.820 0.040 0.000 1.940 126 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 126 A C 1.391 178.827 177.584 -0.246 0.000 1.176 126 A CA 1.877 53.866 52.037 -0.080 0.000 0.631 126 A CB -0.306 18.641 19.000 -0.088 0.000 0.814 126 A HN 0.125 nan 8.150 nan 0.000 0.446 127 D N -1.737 118.291 120.400 -0.621 0.000 2.317 127 D HA -0.058 4.581 4.640 -0.001 0.000 0.211 127 D C 0.842 176.668 176.300 -0.791 0.000 0.966 127 D CA 0.597 54.042 54.000 -0.925 0.000 0.876 127 D CB -0.227 39.654 40.800 -1.533 0.000 0.927 127 D HN 0.828 nan 8.370 nan 0.000 0.519 128 W N 0.902 122.261 121.300 0.099 0.000 3.239 128 W HA 0.250 4.909 4.660 -0.001 0.000 0.368 128 W C 0.143 176.676 176.519 0.022 0.000 1.154 128 W CA -0.453 56.928 57.345 0.060 0.000 1.860 128 W CB -0.192 29.304 29.460 0.060 0.000 1.094 128 W HN -0.183 nan 8.180 nan 0.000 0.643 129 E N 0.263 120.524 120.200 0.101 0.000 2.328 129 E HA -0.243 4.106 4.350 -0.001 0.000 0.233 129 E C 1.434 178.085 176.600 0.085 0.000 1.219 129 E CA 0.686 57.124 56.400 0.063 0.000 0.717 129 E CB -1.525 28.190 29.700 0.026 0.000 1.210 129 E HN 0.596 nan 8.360 nan 0.000 0.381 130 G N -1.450 107.418 108.800 0.113 0.000 2.153 130 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.252 130 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.252 130 G C 0.498 175.456 174.900 0.097 0.000 0.994 130 G CA 0.364 45.523 45.100 0.097 0.000 0.698 130 G HN 0.511 nan 8.290 nan 0.000 0.521 131 C N 0.120 119.498 119.300 0.131 0.000 3.240 131 C HA 0.740 5.199 4.460 -0.001 0.000 0.271 131 C C 1.302 176.343 174.990 0.086 0.000 1.534 131 C CA 0.039 59.112 59.018 0.093 0.000 1.796 131 C CB -0.351 27.435 27.740 0.076 0.000 2.892 131 C HN 1.361 nan 8.230 nan 0.000 0.566 132 G N -0.213 108.668 108.800 0.135 0.000 2.466 132 G HA2 0.563 4.523 3.960 -0.001 0.000 0.291 132 G HA3 0.563 4.523 3.960 -0.001 0.000 0.291 132 G C -1.752 173.187 174.900 0.065 0.000 1.460 132 G CA 0.043 45.153 45.100 0.016 0.000 0.791 132 G HN 0.135 nan 8.290 nan 0.000 0.505 133 S N -1.079 114.562 115.700 -0.099 0.000 2.535 133 S HA 0.582 5.051 4.470 -0.001 0.000 0.272 133 S C -0.816 173.766 174.600 -0.031 0.000 1.149 133 S CA -0.603 57.627 58.200 0.050 0.000 0.888 133 S CB 1.236 64.501 63.200 0.108 0.000 1.110 133 S HN 0.769 nan 8.310 nan 0.000 0.463 134 L N 4.148 125.443 121.223 0.122 0.000 2.506 134 L HA 0.164 4.503 4.340 -0.001 0.000 0.281 134 L C 0.733 177.659 176.870 0.094 0.000 1.228 134 L CA 0.867 55.769 54.840 0.104 0.000 0.850 134 L CB 0.004 42.227 42.059 0.273 0.000 1.110 134 L HN 0.861 nan 8.230 nan 0.000 0.496 135 Y N -1.195 119.072 120.300 -0.055 0.000 2.527 135 Y HA 0.508 5.057 4.550 -0.001 0.000 0.247 135 Y C -0.356 175.524 175.900 -0.032 0.000 1.138 135 Y CA -0.807 57.241 58.100 -0.086 0.000 1.228 135 Y CB 0.148 38.528 38.460 -0.133 0.000 1.252 135 Y HN 0.619 nan 8.280 nan 0.000 0.531 136 D N -0.182 120.104 120.400 -0.190 0.000 2.671 136 D HA 0.331 4.970 4.640 -0.001 0.000 0.273 136 D C -1.430 174.800 176.300 -0.116 0.000 1.264 136 D CA -0.872 53.050 54.000 -0.130 0.000 0.788 136 D CB 0.975 41.773 40.800 -0.004 0.000 1.324 136 D HN 0.128 nan 8.370 nan 0.000 0.424 137 Y N -1.105 119.108 120.300 -0.145 0.000 2.457 137 Y HA 0.748 5.297 4.550 -0.001 0.000 0.343 137 Y C -0.921 174.921 175.900 -0.096 0.000 0.994 137 Y CA -1.118 56.939 58.100 -0.072 0.000 1.031 137 Y CB 1.952 40.492 38.460 0.134 0.000 1.246 137 Y HN 0.558 nan 8.280 nan 0.000 0.449 138 S N 1.919 117.628 115.700 0.015 0.000 2.537 138 S HA 0.840 5.310 4.470 -0.001 0.000 0.301 138 S C -0.870 173.916 174.600 0.309 0.000 1.092 138 S CA -0.755 57.504 58.200 0.098 0.000 1.048 138 S CB 1.568 64.783 63.200 0.024 0.000 1.053 138 S HN 0.678 nan 8.310 nan 0.000 0.501 139 S N 1.572 117.441 115.700 0.281 0.000 2.519 139 S HA 0.474 4.943 4.470 -0.001 0.000 0.309 139 S C -0.555 174.184 174.600 0.232 0.000 1.100 139 S CA -0.740 57.643 58.200 0.305 0.000 1.059 139 S CB 1.400 64.825 63.200 0.376 0.000 1.008 139 S HN 0.687 nan 8.310 nan 0.000 0.478 140 V N 3.667 123.663 119.914 0.137 0.000 2.455 140 V HA 0.599 4.718 4.120 -0.001 0.000 0.273 140 V C 0.971 177.276 176.094 0.351 0.000 1.045 140 V CA 0.172 62.463 62.300 -0.014 0.000 0.976 140 V CB 0.566 32.272 31.823 -0.195 0.000 0.993 140 V HN 1.017 nan 8.190 nan 0.000 0.475 141 G N 4.393 113.382 108.800 0.314 0.000 3.252 141 G HA2 0.731 4.690 3.960 -0.001 0.000 0.181 141 G HA3 0.731 4.690 3.960 -0.001 0.000 0.181 141 G C -0.928 173.552 174.900 -0.700 0.000 1.187 141 G CA -0.792 44.043 45.100 -0.442 0.000 0.886 141 G HN 0.522 nan 8.290 nan 0.000 0.615 142 I N 1.337 121.266 120.570 -1.069 0.000 2.382 142 I HA 0.563 4.732 4.170 -0.001 0.000 0.286 142 I C 0.285 176.118 176.117 -0.472 0.000 1.002 142 I CA -0.567 60.248 61.300 -0.808 0.000 1.135 142 I CB 1.857 39.291 38.000 -0.943 0.000 1.288 142 I HN 0.480 nan 8.210 nan 0.000 0.448 143 A N 6.721 129.425 122.820 -0.193 0.000 2.312 143 A HA 0.853 5.172 4.320 -0.001 0.000 0.326 143 A C -1.055 176.581 177.584 0.086 0.000 1.172 143 A CA -0.256 51.812 52.037 0.051 0.000 0.821 143 A CB 0.689 19.808 19.000 0.200 0.000 1.166 143 A HN 0.727 nan 8.150 nan 0.000 0.493 144 Y N -0.531 119.743 120.300 -0.044 0.000 2.670 144 Y HA 0.720 5.270 4.550 -0.001 0.000 0.334 144 Y C -0.769 175.133 175.900 0.004 0.000 1.185 144 Y CA -1.342 56.720 58.100 -0.064 0.000 1.053 144 Y CB 1.063 39.419 38.460 -0.173 0.000 1.298 144 Y HN 0.560 nan 8.280 nan 0.000 0.459 145 R N 2.137 122.680 120.500 0.072 0.000 2.215 145 R HA 0.316 4.655 4.340 -0.001 0.000 0.336 145 R C -2.305 174.079 176.300 0.140 0.000 0.996 145 R CA -1.817 54.288 56.100 0.009 0.000 0.847 145 R CB 1.288 31.628 30.300 0.067 0.000 1.127 145 R HN 0.488 nan 8.270 nan 0.000 0.465 146 P HA -0.190 nan 4.420 nan 0.000 0.219 146 P C 0.556 177.947 177.300 0.150 0.000 1.146 146 P CA 1.184 64.413 63.100 0.214 0.000 0.808 146 P CB 0.209 31.963 31.700 0.090 0.000 0.779 147 D N -1.303 119.151 120.400 0.090 0.000 2.363 147 D HA -0.107 4.532 4.640 -0.001 0.000 0.220 147 D C 1.440 177.790 176.300 0.084 0.000 0.994 147 D CA 1.004 55.048 54.000 0.073 0.000 0.890 147 D CB -0.376 40.452 40.800 0.047 0.000 0.906 147 D HN 0.092 nan 8.370 nan 0.000 0.530 148 K N -0.306 120.160 120.400 0.111 0.000 2.365 148 K HA 0.281 4.600 4.320 -0.001 0.000 0.195 148 K C 0.361 177.042 176.600 0.134 0.000 1.079 148 K CA 0.179 56.533 56.287 0.112 0.000 0.979 148 K CB 1.510 34.075 32.500 0.109 0.000 0.929 148 K HN 0.209 nan 8.250 nan 0.000 0.523 149 I N 2.071 122.733 120.570 0.154 0.000 2.641 149 I HA 0.151 4.321 4.170 -0.001 0.000 0.275 149 I C -0.495 175.688 176.117 0.110 0.000 1.129 149 I CA -0.460 60.911 61.300 0.118 0.000 1.094 149 I CB 1.672 39.675 38.000 0.005 0.000 1.232 149 I HN -0.039 nan 8.210 nan 0.000 0.503 150 Q N 4.207 124.064 119.800 0.096 0.000 2.271 150 Q HA 0.240 4.580 4.340 -0.001 0.000 0.273 150 Q C 1.288 177.316 176.000 0.047 0.000 1.051 150 Q CA 1.396 57.254 55.803 0.092 0.000 0.901 150 Q CB 0.699 29.478 28.738 0.067 0.000 1.174 150 Q HN 0.950 nan 8.270 nan 0.000 0.385 151 G N 2.930 111.774 108.800 0.073 0.000 2.205 151 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.261 151 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.261 151 G C 0.664 175.467 174.900 -0.163 0.000 0.980 151 G CA 0.149 45.256 45.100 0.012 0.000 0.632 151 G HN 1.561 nan 8.290 nan 0.000 0.533 152 G N -1.487 107.055 108.800 -0.431 0.000 2.582 152 G HA2 0.160 4.119 3.960 -0.001 0.000 0.288 152 G HA3 0.160 4.119 3.960 -0.001 0.000 0.288 152 G C 0.802 175.409 174.900 -0.488 0.000 1.247 152 G CA 2.379 46.824 45.100 -1.092 0.000 0.972 152 G HN 2.261 nan 8.290 nan 0.000 0.557 153 V N -3.604 116.029 119.914 -0.468 0.000 3.141 153 V HA 0.910 5.030 4.120 -0.001 0.000 0.312 153 V C 0.678 176.648 176.094 -0.208 0.000 1.157 153 V CA 0.086 62.262 62.300 -0.205 0.000 1.041 153 V CB 1.803 33.573 31.823 -0.089 0.000 1.071 153 V HN 0.910 nan 8.190 nan 0.000 0.441 154 K N 0.622 120.944 120.400 -0.130 0.000 2.391 154 K HA 0.384 4.703 4.320 -0.001 0.000 0.197 154 K C 0.386 176.895 176.600 -0.152 0.000 1.087 154 K CA 0.784 56.993 56.287 -0.131 0.000 1.012 154 K CB 0.908 33.365 32.500 -0.072 0.000 0.925 154 K HN 0.972 nan 8.250 nan 0.000 0.547 155 S N -2.003 113.625 115.700 -0.120 0.000 2.607 155 S HA 0.229 4.698 4.470 -0.001 0.000 0.273 155 S C -0.123 174.480 174.600 0.004 0.000 1.148 155 S CA -1.023 57.127 58.200 -0.082 0.000 0.833 155 S CB 0.326 63.542 63.200 0.027 0.000 1.130 155 S HN 0.253 nan 8.310 nan 0.000 0.470 156 W N 1.205 122.592 121.300 0.145 0.000 2.342 156 W HA 0.018 4.677 4.660 -0.001 0.000 0.297 156 W C 2.535 179.237 176.519 0.306 0.000 1.213 156 W CA 1.308 58.843 57.345 0.317 0.000 1.251 156 W CB -0.039 29.640 29.460 0.364 0.000 1.136 156 W HN 0.830 nan 8.180 nan 0.000 0.526 157 K N 0.983 121.615 120.400 0.386 0.000 2.057 157 K HA -0.253 4.066 4.320 -0.001 0.000 0.207 157 K C 1.981 178.698 176.600 0.196 0.000 1.049 157 K CA 1.879 58.303 56.287 0.229 0.000 0.931 157 K CB -0.333 32.205 32.500 0.062 0.000 0.714 157 K HN 0.147 nan 8.250 nan 0.000 0.440 158 E N -0.264 120.035 120.200 0.164 0.000 2.051 158 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 158 E C 1.892 178.621 176.600 0.216 0.000 0.991 158 E CA 1.152 57.630 56.400 0.130 0.000 0.799 158 E CB -0.248 29.502 29.700 0.084 0.000 0.748 158 E HN 0.338 nan 8.360 nan 0.000 0.449 159 F N 1.278 121.309 119.950 0.134 0.000 2.065 159 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 159 F C 1.991 177.934 175.800 0.239 0.000 1.112 159 F CA 1.573 59.700 58.000 0.212 0.000 1.212 159 F CB -0.763 38.344 39.000 0.179 0.000 0.975 159 F HN -0.092 nan 8.300 nan 0.000 0.476 160 V N 0.659 120.545 119.914 -0.046 0.000 2.261 160 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 160 V C 2.512 178.479 176.094 -0.212 0.000 1.047 160 V CA 2.259 64.393 62.300 -0.276 0.000 1.015 160 V CB -0.718 30.982 31.823 -0.206 0.000 0.642 160 V HN 0.275 nan 8.190 nan 0.000 0.446 161 E N 0.104 120.256 120.200 -0.079 0.000 2.106 161 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 161 E C 2.371 178.860 176.600 -0.185 0.000 0.984 161 E CA 0.970 57.307 56.400 -0.104 0.000 0.806 161 E CB -0.292 29.393 29.700 -0.025 0.000 0.750 161 E HN 0.554 nan 8.360 nan 0.000 0.458 162 R N 0.155 120.540 120.500 -0.191 0.000 2.092 162 R HA -0.025 4.314 4.340 -0.001 0.000 0.231 162 R C 2.419 178.339 176.300 -0.633 0.000 1.119 162 R CA 1.439 57.291 56.100 -0.414 0.000 0.970 162 R CB -0.326 29.717 30.300 -0.429 0.000 0.864 162 R HN 0.089 nan 8.270 nan 0.000 0.440 163 T N 0.780 115.099 114.554 -0.392 0.000 2.652 163 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 163 T C 1.962 176.307 174.700 -0.591 0.000 1.039 163 T CA 1.499 63.390 62.100 -0.348 0.000 1.153 163 T CB -0.181 68.534 68.868 -0.254 0.000 0.863 163 T HN -0.002 nan 8.240 nan 0.000 0.428 164 V N 1.671 121.336 119.914 -0.416 0.000 2.490 164 V HA -0.127 3.992 4.120 -0.001 0.000 0.250 164 V C 2.743 178.632 176.094 -0.342 0.000 1.061 164 V CA 1.540 63.647 62.300 -0.321 0.000 1.064 164 V CB -1.082 30.625 31.823 -0.194 0.000 0.670 164 V HN 0.532 nan 8.190 nan 0.000 0.461 165 A N -0.552 122.061 122.820 -0.346 0.000 2.168 165 A HA 0.320 4.639 4.320 -0.001 0.000 0.215 165 A C 2.046 179.447 177.584 -0.305 0.000 1.152 165 A CA 1.181 53.056 52.037 -0.269 0.000 0.716 165 A CB -0.515 18.341 19.000 -0.241 0.000 0.794 165 A HN 1.244 nan 8.150 nan 0.000 0.465 166 G N -0.810 107.694 108.800 -0.494 0.000 2.141 166 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 166 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 166 G C 0.481 175.198 174.900 -0.306 0.000 0.982 166 G CA 0.563 45.422 45.100 -0.402 0.000 0.662 166 G HN 0.587 nan 8.290 nan 0.000 0.527 167 E N -0.803 119.115 120.200 -0.469 0.000 2.268 167 E HA 0.010 4.360 4.350 -0.001 0.000 0.195 167 E C 1.209 177.607 176.600 -0.336 0.000 0.995 167 E CA 0.981 57.104 56.400 -0.462 0.000 0.836 167 E CB -0.131 29.184 29.700 -0.641 0.000 0.763 167 E HN 0.622 nan 8.360 nan 0.000 0.491 168 F N -0.002 119.918 119.950 -0.051 0.000 2.664 168 F HA 0.316 4.842 4.527 -0.001 0.000 0.303 168 F C 1.495 177.318 175.800 0.038 0.000 1.092 168 F CA 0.173 58.179 58.000 0.010 0.000 1.305 168 F CB -0.120 38.905 39.000 0.042 0.000 1.054 168 F HN -0.038 nan 8.300 nan 0.000 0.565 169 G N 1.175 110.050 108.800 0.124 0.000 2.566 169 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.280 169 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.280 169 G C 0.513 175.545 174.900 0.219 0.000 1.225 169 G CA 0.101 45.285 45.100 0.138 0.000 0.966 169 G HN 0.336 nan 8.290 nan 0.000 0.560 170 K N 0.892 121.410 120.400 0.195 0.000 3.101 170 K HA 0.377 4.696 4.320 -0.001 0.000 0.229 170 K C 0.854 177.621 176.600 0.277 0.000 1.232 170 K CA 0.090 56.520 56.287 0.238 0.000 1.210 170 K CB -0.241 32.360 32.500 0.167 0.000 1.284 170 K HN 0.491 nan 8.250 nan 0.000 0.448 171 Q N 0.225 120.211 119.800 0.310 0.000 2.157 171 Q HA 0.162 4.501 4.340 -0.001 0.000 0.229 171 Q C -0.699 175.628 176.000 0.544 0.000 0.827 171 Q CA -0.334 55.656 55.803 0.312 0.000 1.055 171 Q CB 1.524 30.352 28.738 0.150 0.000 1.157 171 Q HN 0.066 nan 8.270 nan 0.000 0.482 172 V N 1.795 122.022 119.914 0.521 0.000 2.481 172 V HA 0.440 4.559 4.120 -0.001 0.000 0.286 172 V C -0.256 175.959 176.094 0.201 0.000 1.042 172 V CA -0.701 61.784 62.300 0.309 0.000 0.928 172 V CB 0.379 32.365 31.823 0.272 0.000 0.986 172 V HN 0.213 nan 8.190 nan 0.000 0.462 173 F N 2.975 123.024 119.950 0.165 0.000 2.575 173 F HA 0.914 5.440 4.527 -0.001 0.000 0.330 173 F C -1.059 174.931 175.800 0.318 0.000 1.056 173 F CA -1.846 56.130 58.000 -0.041 0.000 0.964 173 F CB 1.456 40.391 39.000 -0.108 0.000 1.258 173 F HN 0.371 nan 8.300 nan 0.000 0.484 174 F N 0.638 120.802 119.950 0.357 0.000 2.654 174 F HA 0.380 4.906 4.527 -0.001 0.000 0.308 174 F C -0.901 174.951 175.800 0.086 0.000 1.108 174 F CA -1.025 57.185 58.000 0.350 0.000 0.957 174 F CB 1.804 40.946 39.000 0.237 0.000 1.309 174 F HN 0.642 nan 8.300 nan 0.000 0.446 175 N N 3.866 122.157 118.700 -0.680 0.000 2.411 175 N HA -0.079 4.660 4.740 -0.001 0.000 0.261 175 N C -0.639 174.799 175.510 -0.121 0.000 1.248 175 N CA 0.097 52.582 53.050 -0.943 0.000 0.885 175 N CB 0.340 38.447 38.487 -0.634 0.000 1.062 175 N HN 0.575 nan 8.380 nan 0.000 0.471 176 N N 2.554 121.110 118.700 -0.241 0.000 2.452 176 N HA -0.055 4.684 4.740 -0.001 0.000 0.266 176 N C 1.143 176.427 175.510 -0.377 0.000 1.175 176 N CA -0.586 52.431 53.050 -0.054 0.000 0.945 176 N CB 0.702 39.171 38.487 -0.029 0.000 1.063 176 N HN 0.413 nan 8.380 nan 0.000 0.472 177 L N 4.140 124.819 121.223 -0.907 0.000 2.043 177 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 177 L C 1.919 178.434 176.870 -0.592 0.000 1.075 177 L CA 1.888 56.144 54.840 -0.973 0.000 0.752 177 L CB -0.695 40.313 42.059 -1.752 0.000 0.891 177 L HN 0.563 nan 8.230 nan 0.000 0.432 178 S N -1.380 113.991 115.700 -0.549 0.000 2.607 178 S HA 0.015 4.484 4.470 -0.001 0.000 0.224 178 S C 1.558 176.028 174.600 -0.216 0.000 0.969 178 S CA 0.759 58.765 58.200 -0.322 0.000 0.927 178 S CB -0.183 62.865 63.200 -0.253 0.000 0.772 178 S HN 0.463 nan 8.310 nan 0.000 0.533 179 S N 1.802 117.368 115.700 -0.224 0.000 2.554 179 S HA 0.178 4.648 4.470 -0.001 0.000 0.226 179 S C 0.509 174.998 174.600 -0.185 0.000 0.980 179 S CA -0.357 57.737 58.200 -0.176 0.000 0.939 179 S CB -0.235 62.866 63.200 -0.165 0.000 0.832 179 S HN 0.632 nan 8.310 nan 0.000 0.486 180 N N 1.401 120.002 118.700 -0.164 0.000 2.725 180 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 180 N C -0.017 175.388 175.510 -0.175 0.000 1.031 180 N CA 0.853 53.835 53.050 -0.112 0.000 0.720 180 N CB -1.344 37.106 38.487 -0.062 0.000 0.930 180 N HN 0.308 nan 8.380 nan 0.000 0.543 181 V N -2.008 117.789 119.914 -0.195 0.000 2.854 181 V HA 0.517 4.636 4.120 -0.001 0.000 0.366 181 V C 0.887 177.133 176.094 0.253 0.000 1.322 181 V CA -0.351 61.824 62.300 -0.208 0.000 1.243 181 V CB 0.681 32.334 31.823 -0.284 0.000 1.337 181 V HN 0.330 nan 8.190 nan 0.000 0.585 182 R N -0.042 120.579 120.500 0.203 0.000 3.776 182 R HA -0.181 4.158 4.340 -0.001 0.000 0.312 182 R C 1.362 177.662 176.300 0.001 0.000 1.181 182 R CA 0.911 57.121 56.100 0.184 0.000 0.836 182 R CB -2.308 28.228 30.300 0.394 0.000 1.324 182 R HN 0.862 nan 8.270 nan 0.000 0.501 183 G N 0.548 109.298 108.800 -0.083 0.000 2.421 183 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.216 183 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.216 183 G C 1.508 176.358 174.900 -0.082 0.000 1.171 183 G CA 1.364 46.385 45.100 -0.131 0.000 0.775 183 G HN 0.521 nan 8.290 nan 0.000 0.543 184 A N 0.816 123.580 122.820 -0.094 0.000 1.940 184 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 184 A C 2.210 179.734 177.584 -0.100 0.000 1.176 184 A CA 2.276 54.267 52.037 -0.078 0.000 0.631 184 A CB -0.380 18.571 19.000 -0.082 0.000 0.814 184 A HN 0.374 nan 8.150 nan 0.000 0.446 185 E N -0.449 119.682 120.200 -0.115 0.000 2.047 185 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 185 E C 2.045 178.490 176.600 -0.258 0.000 0.987 185 E CA 1.293 57.592 56.400 -0.168 0.000 0.799 185 E CB -0.443 29.195 29.700 -0.103 0.000 0.752 185 E HN 0.339 nan 8.360 nan 0.000 0.449 186 V N 0.883 120.615 119.914 -0.303 0.000 2.287 186 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 186 V C 2.284 177.993 176.094 -0.642 0.000 1.053 186 V CA 1.596 63.564 62.300 -0.553 0.000 1.027 186 V CB -0.562 30.924 31.823 -0.562 0.000 0.646 186 V HN 0.243 nan 8.190 nan 0.000 0.447 187 L N -0.274 120.759 121.223 -0.318 0.000 2.079 187 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 187 L C 1.782 178.611 176.870 -0.069 0.000 1.081 187 L CA 0.724 55.460 54.840 -0.173 0.000 0.752 187 L CB -0.560 41.551 42.059 0.086 0.000 0.896 187 L HN 0.264 nan 8.230 nan 0.000 0.433 191 G N 0.774 109.767 108.800 0.321 0.000 2.442 191 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 191 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 191 G C 1.669 176.652 174.900 0.139 0.000 1.141 191 G CA 1.437 46.663 45.100 0.210 0.000 0.763 191 G HN 0.328 nan 8.290 nan 0.000 0.554 192 K N -0.103 120.365 120.400 0.113 0.000 2.062 192 K HA 0.107 4.426 4.320 -0.001 0.000 0.205 192 K C 2.455 179.040 176.600 -0.026 0.000 1.051 192 K CA 0.674 56.939 56.287 -0.036 0.000 0.941 192 K CB -0.189 32.211 32.500 -0.166 0.000 0.719 192 K HN 0.354 nan 8.250 nan 0.000 0.440 193 I N -0.207 120.372 120.570 0.014 0.000 2.286 193 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 193 I C 1.348 177.308 176.117 -0.262 0.000 1.104 193 I CA 1.177 62.390 61.300 -0.144 0.000 1.397 193 I CB -0.010 37.870 38.000 -0.201 0.000 1.072 193 I HN 0.163 nan 8.210 nan 0.000 0.417 194 Y N 0.072 120.392 120.300 0.034 0.000 2.449 194 Y HA 0.337 4.886 4.550 -0.001 0.000 0.254 194 Y C 1.248 177.150 175.900 0.003 0.000 1.140 194 Y CA -0.026 58.076 58.100 0.003 0.000 1.272 194 Y CB 0.278 38.724 38.460 -0.023 0.000 1.114 194 Y HN 0.013 nan 8.280 nan 0.000 0.525 195 G N -0.980 107.896 108.800 0.128 0.000 3.247 195 G HA2 0.276 4.235 3.960 -0.001 0.000 0.226 195 G HA3 0.276 4.235 3.960 -0.001 0.000 0.226 195 G C 0.318 175.233 174.900 0.026 0.000 1.220 195 G CA 0.010 45.157 45.100 0.078 0.000 0.875 195 G HN -0.004 nan 8.290 nan 0.000 0.606 196 S N -1.302 114.408 115.700 0.015 0.000 2.575 196 S HA 0.527 4.996 4.470 -0.001 0.000 0.215 196 S C 0.961 175.536 174.600 -0.041 0.000 0.966 196 S CA 0.830 59.023 58.200 -0.012 0.000 0.911 196 S CB -0.100 63.097 63.200 -0.005 0.000 0.780 196 S HN 2.182 nan 8.310 nan 0.000 0.514 197 G N 0.072 108.846 108.800 -0.043 0.000 2.362 197 G HA2 0.166 4.125 3.960 -0.001 0.000 0.288 197 G HA3 0.166 4.125 3.960 -0.001 0.000 0.288 197 G C -0.365 174.522 174.900 -0.021 0.000 1.305 197 G CA -0.395 44.633 45.100 -0.120 0.000 0.910 197 G HN -0.015 nan 8.290 nan 0.000 0.518 198 Y N 0.704 121.002 120.300 -0.003 0.000 2.315 198 Y HA 0.012 4.561 4.550 -0.001 0.000 0.288 198 Y C 2.832 178.728 175.900 -0.005 0.000 1.154 198 Y CA 2.119 60.212 58.100 -0.011 0.000 1.229 198 Y CB -0.410 38.032 38.460 -0.030 0.000 0.980 198 Y HN 0.655 nan 8.280 nan 0.000 0.540 199 G N -1.305 107.579 108.800 0.140 0.000 3.141 199 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.218 199 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.218 199 G C -0.038 174.900 174.900 0.064 0.000 1.170 199 G CA -0.018 45.132 45.100 0.082 0.000 0.769 199 G HN 0.112 nan 8.290 nan 0.000 0.546 200 D N 1.524 121.968 120.400 0.073 0.000 2.517 200 D HA 0.098 4.737 4.640 -0.001 0.000 0.220 200 D C 2.020 178.366 176.300 0.078 0.000 1.158 200 D CA -0.569 53.469 54.000 0.064 0.000 0.992 200 D CB -0.068 40.768 40.800 0.061 0.000 1.058 200 D HN 0.392 nan 8.370 nan 0.000 0.516 201 I N -0.360 120.250 120.570 0.066 0.000 2.546 201 I HA -0.059 4.110 4.170 -0.001 0.000 0.255 201 I C 1.534 177.692 176.117 0.068 0.000 1.163 201 I CA 0.365 61.709 61.300 0.073 0.000 1.457 201 I CB 0.055 38.091 38.000 0.060 0.000 1.092 201 I HN 0.026 nan 8.210 nan 0.000 0.434 202 E N 2.185 122.414 120.200 0.049 0.000 2.031 202 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 202 E C 2.473 179.094 176.600 0.034 0.000 0.994 202 E CA 1.739 58.158 56.400 0.033 0.000 0.800 202 E CB -0.279 29.434 29.700 0.021 0.000 0.752 202 E HN 0.657 nan 8.360 nan 0.000 0.447 203 A N 1.201 124.051 122.820 0.051 0.000 1.902 203 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 203 A C 2.523 180.160 177.584 0.089 0.000 1.181 203 A CA 1.893 53.967 52.037 0.062 0.000 0.623 203 A CB -0.569 18.488 19.000 0.095 0.000 0.818 203 A HN 0.171 nan 8.150 nan 0.000 0.443 204 S N -0.042 115.742 115.700 0.140 0.000 2.353 204 S HA -0.148 4.322 4.470 -0.001 0.000 0.222 204 S C 1.833 176.536 174.600 0.173 0.000 1.035 204 S CA 1.563 59.894 58.200 0.217 0.000 1.025 204 S CB -0.386 62.929 63.200 0.192 0.000 0.902 204 S HN 0.477 nan 8.310 nan 0.000 0.440 205 I N 1.822 122.452 120.570 0.099 0.000 2.315 205 I HA -0.134 4.036 4.170 -0.001 0.000 0.248 205 I C 2.700 178.789 176.117 -0.046 0.000 1.117 205 I CA 1.168 62.488 61.300 0.033 0.000 1.404 205 I CB -1.684 36.332 38.000 0.027 0.000 1.071 205 I HN 0.237 nan 8.210 nan 0.000 0.419 206 A N 0.459 123.251 122.820 -0.046 0.000 1.933 206 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 206 A C 2.422 179.904 177.584 -0.170 0.000 1.175 206 A CA 2.350 54.328 52.037 -0.097 0.000 0.628 206 A CB -0.987 17.966 19.000 -0.079 0.000 0.814 206 A HN 0.404 nan 8.150 nan 0.000 0.444 207 T N 0.002 114.438 114.554 -0.197 0.000 2.674 207 T HA -0.139 4.210 4.350 -0.001 0.000 0.265 207 T C 1.835 176.340 174.700 -0.324 0.000 1.039 207 T CA 1.566 63.429 62.100 -0.395 0.000 1.150 207 T CB -0.384 68.167 68.868 -0.529 0.000 0.864 207 T HN 0.321 nan 8.240 nan 0.000 0.427 208 L N 1.351 122.475 121.223 -0.165 0.000 2.131 208 L HA 0.012 4.351 4.340 -0.001 0.000 0.210 208 L C 2.384 179.125 176.870 -0.215 0.000 1.092 208 L CA 1.800 56.521 54.840 -0.197 0.000 0.759 208 L CB -0.604 41.331 42.059 -0.206 0.000 0.903 208 L HN 0.289 nan 8.230 nan 0.000 0.435 209 E N -0.509 119.572 120.200 -0.198 0.000 2.153 209 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 209 E C 1.060 177.566 176.600 -0.156 0.000 0.988 209 E CA 0.350 56.642 56.400 -0.180 0.000 0.811 209 E CB 0.126 29.731 29.700 -0.159 0.000 0.746 209 E HN 0.476 nan 8.360 nan 0.000 0.466 213 P HA -0.067 nan 4.420 nan 0.000 0.222 213 P C 0.108 177.152 177.300 -0.427 0.000 1.147 213 P CA 1.228 64.084 63.100 -0.406 0.000 0.790 213 P CB -0.015 31.297 31.700 -0.645 0.000 0.780 214 H N -2.481 116.591 119.070 0.004 0.000 2.586 214 H HA 0.281 4.836 4.556 -0.001 0.000 0.273 214 H C 0.523 175.906 175.328 0.091 0.000 0.997 214 H CA -0.299 55.778 56.048 0.049 0.000 1.177 214 H CB -0.139 29.641 29.762 0.031 0.000 1.471 214 H HN 0.101 nan 8.280 nan 0.000 0.538 215 I N 2.102 122.716 120.570 0.073 0.000 2.315 215 I HA 0.017 4.186 4.170 -0.001 0.000 0.291 215 I C 0.313 176.426 176.117 -0.006 0.000 1.006 215 I CA -0.578 60.701 61.300 -0.035 0.000 1.265 215 I CB 0.732 38.531 38.000 -0.334 0.000 1.387 215 I HN 0.254 nan 8.210 nan 0.000 0.475 216 F N 4.494 124.460 119.950 0.027 0.000 2.698 216 F HA 0.417 4.943 4.527 -0.001 0.000 0.295 216 F C 0.414 176.259 175.800 0.074 0.000 1.124 216 F CA -0.246 57.792 58.000 0.062 0.000 1.426 216 F CB 0.099 39.161 39.000 0.104 0.000 1.120 216 F HN 0.218 nan 8.300 nan 0.000 0.583 217 K N 0.516 120.529 120.400 -0.645 0.000 2.571 217 K HA 0.356 4.675 4.320 -0.001 0.000 0.252 217 K C -2.078 174.362 176.600 -0.267 0.000 0.956 217 K CA -0.637 55.426 56.287 -0.373 0.000 0.822 217 K CB 0.620 32.842 32.500 -0.463 0.000 1.286 217 K HN 0.035 nan 8.250 nan 0.000 0.439 218 F N 6.126 126.148 119.950 0.119 0.000 2.350 218 F HA 0.361 4.887 4.527 -0.001 0.000 0.365 218 F C 0.129 175.993 175.800 0.106 0.000 1.122 218 F CA -0.752 57.352 58.000 0.173 0.000 1.139 218 F CB 0.361 39.510 39.000 0.247 0.000 1.220 218 F HN 0.403 nan 8.300 nan 0.000 0.499 219 F N 0.291 120.381 119.950 0.232 0.000 2.380 219 F HA 0.512 5.038 4.527 -0.001 0.000 0.325 219 F C 0.957 176.808 175.800 0.084 0.000 1.136 219 F CA -0.636 57.427 58.000 0.105 0.000 1.171 219 F CB 0.458 39.472 39.000 0.024 0.000 1.230 219 F HN 0.407 nan 8.300 nan 0.000 0.554 220 T N -1.289 113.406 114.554 0.236 0.000 3.043 220 T HA 0.693 5.042 4.350 -0.001 0.000 0.272 220 T C 0.038 174.753 174.700 0.024 0.000 0.990 220 T CA 0.248 62.383 62.100 0.059 0.000 0.897 220 T CB -0.264 68.626 68.868 0.037 0.000 1.111 220 T HN 0.992 nan 8.240 nan 0.000 0.529 221 A N 0.094 122.994 122.820 0.134 0.000 2.498 221 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 221 A C 0.059 177.634 177.584 -0.014 0.000 1.075 221 A CA -0.800 51.219 52.037 -0.029 0.000 0.714 221 A CB 0.572 19.570 19.000 -0.004 0.000 1.299 221 A HN 0.040 nan 8.150 nan 0.000 0.407 222 F N 0.701 120.608 119.950 -0.072 0.000 2.202 222 F HA -0.139 4.387 4.527 -0.001 0.000 0.301 222 F C 2.086 177.742 175.800 -0.240 0.000 1.082 222 F CA 2.176 59.969 58.000 -0.345 0.000 1.313 222 F CB -0.222 38.441 39.000 -0.562 0.000 1.024 222 F HN 0.718 nan 8.300 nan 0.000 0.495 223 N N -0.190 118.515 118.700 0.008 0.000 2.467 223 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 223 N C 1.173 176.615 175.510 -0.114 0.000 1.106 223 N CA 0.563 53.586 53.050 -0.045 0.000 0.892 223 N CB -0.261 38.204 38.487 -0.037 0.000 0.969 223 N HN 0.034 nan 8.380 nan 0.000 0.454 224 D N 0.458 120.752 120.400 -0.176 0.000 2.097 224 D HA -0.090 4.549 4.640 -0.001 0.000 0.195 224 D C -0.677 175.275 176.300 -0.579 0.000 0.989 224 D CA 1.095 54.899 54.000 -0.327 0.000 0.827 224 D CB -1.408 39.226 40.800 -0.278 0.000 0.966 224 D HN 0.337 nan 8.370 nan 0.000 0.456 225 P HA -0.111 nan 4.420 nan 0.000 0.216 225 P C 1.836 178.928 177.300 -0.348 0.000 1.153 225 P CA 0.700 63.357 63.100 -0.738 0.000 0.858 225 P CB 0.104 31.670 31.700 -0.224 0.000 0.789 226 V N -0.553 119.260 119.914 -0.169 0.000 2.295 226 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 226 V C 2.473 178.505 176.094 -0.102 0.000 1.049 226 V CA 1.759 64.006 62.300 -0.088 0.000 1.024 226 V CB -1.129 30.658 31.823 -0.059 0.000 0.648 226 V HN -0.045 nan 8.190 nan 0.000 0.447 227 V N -0.243 119.594 119.914 -0.129 0.000 2.295 227 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 227 V C 2.305 178.345 176.094 -0.089 0.000 1.049 227 V CA 2.111 64.355 62.300 -0.094 0.000 1.024 227 V CB -0.543 31.230 31.823 -0.084 0.000 0.648 227 V HN 0.443 nan 8.190 nan 0.000 0.447 228 L N -0.872 120.244 121.223 -0.178 0.000 2.042 228 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 228 L C 2.406 179.283 176.870 0.012 0.000 1.076 228 L CA 1.564 56.340 54.840 -0.107 0.000 0.749 228 L CB -0.549 41.294 42.059 -0.360 0.000 0.893 228 L HN 0.299 nan 8.230 nan 0.000 0.432 229 L N -0.648 120.569 121.223 -0.009 0.000 2.027 229 L HA -0.176 4.164 4.340 -0.001 0.000 0.206 229 L C 2.820 179.717 176.870 0.045 0.000 1.074 229 L CA 1.926 56.824 54.840 0.097 0.000 0.745 229 L CB -0.938 41.188 42.059 0.112 0.000 0.898 229 L HN 0.446 nan 8.230 nan 0.000 0.433 230 T N -3.766 110.792 114.554 0.006 0.000 2.995 230 T HA -0.105 4.244 4.350 -0.001 0.000 0.269 230 T C 1.927 176.629 174.700 0.004 0.000 1.091 230 T CA 0.978 63.078 62.100 0.000 0.000 1.128 230 T CB -0.356 68.503 68.868 -0.015 0.000 0.891 230 T HN 0.405 nan 8.240 nan 0.000 0.492 231 S N 0.718 116.421 115.700 0.006 0.000 2.489 231 S HA 0.346 4.815 4.470 -0.001 0.000 0.228 231 S C 2.118 176.726 174.600 0.012 0.000 0.995 231 S CA 0.658 58.863 58.200 0.008 0.000 0.934 231 S CB -0.831 62.376 63.200 0.011 0.000 0.771 231 S HN 1.256 nan 8.310 nan 0.000 0.522 232 G N 1.072 109.886 108.800 0.023 0.000 2.199 232 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.254 232 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.254 232 G C 0.613 175.516 174.900 0.005 0.000 0.982 232 G CA 0.537 45.650 45.100 0.022 0.000 0.632 232 G HN 0.565 nan 8.290 nan 0.000 0.529 233 E N 0.461 120.663 120.200 0.002 0.000 2.072 233 E HA 0.183 4.532 4.350 -0.001 0.000 0.191 233 E C 1.604 178.110 176.600 -0.157 0.000 0.985 233 E CA 1.006 57.349 56.400 -0.095 0.000 0.801 233 E CB -0.195 29.487 29.700 -0.031 0.000 0.750 233 E HN 0.645 nan 8.360 nan 0.000 0.452 234 G N -1.346 107.568 108.800 0.189 0.000 2.417 234 G HA2 0.518 4.478 3.960 -0.001 0.000 0.334 234 G HA3 0.518 4.478 3.960 -0.001 0.000 0.334 234 G C -0.029 175.086 174.900 0.357 0.000 1.150 234 G CA 0.076 45.482 45.100 0.511 0.000 0.923 234 G HN 0.191 nan 8.290 nan 0.000 0.485 235 A N 0.977 123.987 122.820 0.316 0.000 2.055 235 A HA 0.679 4.998 4.320 -0.001 0.000 0.205 235 A C 0.561 178.195 177.584 0.084 0.000 1.235 235 A CA 0.502 52.637 52.037 0.163 0.000 0.822 235 A CB 0.130 19.192 19.000 0.103 0.000 0.903 235 A HN 0.856 nan 8.150 nan 0.000 0.473 236 I N -2.890 117.660 120.570 -0.032 0.000 2.842 236 I HA 0.570 4.739 4.170 -0.001 0.000 0.296 236 I C -0.667 174.970 176.117 -0.801 0.000 1.538 236 I CA 0.044 61.166 61.300 -0.298 0.000 0.994 236 I CB 1.952 39.688 38.000 -0.440 0.000 1.372 236 I HN 0.475 nan 8.210 nan 0.000 0.478 237 G N 4.424 112.651 108.800 -0.954 0.000 2.313 237 G HA2 0.344 4.303 3.960 -0.001 0.000 0.296 237 G HA3 0.344 4.303 3.960 -0.001 0.000 0.296 237 G C -3.471 171.111 174.900 -0.531 0.000 1.356 237 G CA -0.764 43.714 45.100 -1.037 0.000 0.833 237 G HN 0.333 nan 8.290 nan 0.000 0.552 238 P HA 0.501 nan 4.420 nan 0.000 0.271 238 P C 0.318 177.660 177.300 0.070 0.000 1.216 238 P CA 0.469 63.551 63.100 -0.030 0.000 0.776 238 P CB 1.472 33.173 31.700 0.002 0.000 0.881 239 G N 1.552 110.329 108.800 -0.039 0.000 2.677 239 G HA2 0.422 4.381 3.960 -0.001 0.000 0.291 239 G HA3 0.422 4.381 3.960 -0.001 0.000 0.291 239 G C -1.815 173.114 174.900 0.047 0.000 1.435 239 G CA -0.586 44.548 45.100 0.057 0.000 0.826 239 G HN 0.310 nan 8.290 nan 0.000 0.491 240 W N 1.297 122.688 121.300 0.151 0.000 2.316 240 W HA 0.202 4.861 4.660 -0.001 0.000 0.321 240 W C 0.983 177.178 176.519 -0.541 0.000 1.203 240 W CA -0.166 57.160 57.345 -0.032 0.000 1.214 240 W CB 1.702 31.131 29.460 -0.052 0.000 1.169 240 W HN 0.875 nan 8.180 nan 0.000 0.561 241 D N 0.844 120.700 120.400 -0.907 0.000 2.087 241 D HA -0.186 4.453 4.640 -0.001 0.000 0.192 241 D C 2.086 177.326 176.300 -1.767 0.000 0.993 241 D CA 1.843 54.514 54.000 -2.214 0.000 0.828 241 D CB -1.173 38.280 40.800 -2.245 0.000 0.968 241 D HN 0.499 nan 8.370 nan 0.000 0.448 242 G N 0.498 108.814 108.800 -0.806 0.000 2.459 242 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 242 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 242 G C 1.916 176.600 174.900 -0.359 0.000 1.183 242 G CA 0.991 45.869 45.100 -0.371 0.000 0.776 242 G HN 0.271 nan 8.290 nan 0.000 0.552 243 R N -0.290 120.054 120.500 -0.260 0.000 2.091 243 R HA -0.073 4.266 4.340 -0.001 0.000 0.238 243 R C 2.835 179.030 176.300 -0.176 0.000 1.136 243 R CA 1.824 57.812 56.100 -0.186 0.000 0.959 243 R CB -0.667 29.598 30.300 -0.058 0.000 0.856 243 R HN 0.326 nan 8.270 nan 0.000 0.437 244 T N 0.730 115.154 114.554 -0.216 0.000 2.857 244 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 244 T C 1.396 176.094 174.700 -0.004 0.000 1.048 244 T CA 0.986 63.027 62.100 -0.099 0.000 1.139 244 T CB -0.177 68.679 68.868 -0.021 0.000 0.874 244 T HN 0.045 nan 8.240 nan 0.000 0.455 245 F N 1.436 121.322 119.950 -0.107 0.000 2.134 245 F HA 0.069 4.595 4.527 -0.001 0.000 0.299 245 F C 2.191 177.916 175.800 -0.125 0.000 1.097 245 F CA -0.232 57.732 58.000 -0.060 0.000 1.264 245 F CB -1.295 37.728 39.000 0.038 0.000 1.001 245 F HN 0.155 nan 8.300 nan 0.000 0.479 246 I N 0.014 120.504 120.570 -0.134 0.000 2.163 246 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 246 I C 2.632 178.680 176.117 -0.116 0.000 1.085 246 I CA 1.423 62.556 61.300 -0.277 0.000 1.347 246 I CB -0.841 36.890 38.000 -0.447 0.000 1.044 246 I HN 0.087 nan 8.210 nan 0.000 0.408 247 A N 0.220 122.991 122.820 -0.080 0.000 1.902 247 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 247 A C 2.335 179.912 177.584 -0.012 0.000 1.181 247 A CA 1.893 53.903 52.037 -0.045 0.000 0.623 247 A CB -0.690 18.287 19.000 -0.037 0.000 0.818 247 A HN 0.525 nan 8.150 nan 0.000 0.443 248 E N -0.219 119.996 120.200 0.025 0.000 2.085 248 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 248 E C 1.170 177.784 176.600 0.024 0.000 0.994 248 E CA 1.592 58.015 56.400 0.038 0.000 0.801 248 E CB -0.149 29.611 29.700 0.100 0.000 0.743 248 E HN 0.548 nan 8.360 nan 0.000 0.453 249 D N -0.094 120.323 120.400 0.027 0.000 2.123 249 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 249 D C 2.149 178.450 176.300 0.002 0.000 0.976 249 D CA 1.598 55.610 54.000 0.021 0.000 0.831 249 D CB -0.325 40.498 40.800 0.039 0.000 0.974 249 D HN 0.235 nan 8.370 nan 0.000 0.469 250 S N -1.334 114.358 115.700 -0.013 0.000 2.522 250 S HA -0.018 4.452 4.470 -0.001 0.000 0.227 250 S C 1.660 176.252 174.600 -0.013 0.000 0.986 250 S CA 0.840 59.029 58.200 -0.018 0.000 0.929 250 S CB 0.140 63.320 63.200 -0.033 0.000 0.769 250 S HN 0.037 nan 8.310 nan 0.000 0.529 251 T N 0.972 115.520 114.554 -0.011 0.000 3.084 251 T HA 0.313 4.662 4.350 -0.001 0.000 0.270 251 T C -0.287 174.410 174.700 -0.006 0.000 1.008 251 T CA -0.416 61.678 62.100 -0.010 0.000 0.900 251 T CB -0.407 68.453 68.868 -0.013 0.000 1.084 251 T HN 0.454 nan 8.240 nan 0.000 0.538 252 K N 1.491 121.889 120.400 -0.003 0.000 3.077 252 K HA -0.146 4.174 4.320 -0.001 0.000 0.264 252 K C 0.477 177.076 176.600 -0.003 0.000 1.008 252 K CA 0.355 56.641 56.287 -0.001 0.000 0.740 252 K CB -1.802 30.697 32.500 -0.001 0.000 1.273 252 K HN 0.751 nan 8.250 nan 0.000 0.477 256 K N 1.290 121.490 120.400 -0.333 0.000 2.509 256 K HA 0.634 4.953 4.320 -0.001 0.000 0.266 256 K C -2.101 174.476 176.600 -0.040 0.000 0.987 256 K CA -0.475 55.688 56.287 -0.207 0.000 0.868 256 K CB 3.119 35.406 32.500 -0.355 0.000 1.421 256 K HN 0.830 nan 8.250 nan 0.000 0.444 257 W N 1.689 123.003 121.300 0.023 0.000 2.702 257 W HA 0.466 5.125 4.660 -0.001 0.000 0.331 257 W C -1.338 175.259 176.519 0.131 0.000 1.049 257 W CA -0.541 56.847 57.345 0.071 0.000 1.230 257 W CB 1.279 30.787 29.460 0.079 0.000 1.408 257 W HN 0.133 nan 8.180 nan 0.000 0.492 258 V N 5.485 125.033 119.914 -0.610 0.000 2.394 258 V HA 0.120 4.239 4.120 -0.001 0.000 0.282 258 V C -0.398 174.919 176.094 -1.295 0.000 1.031 258 V CA -0.628 61.286 62.300 -0.643 0.000 0.881 258 V CB 1.387 32.900 31.823 -0.516 0.000 0.982 258 V HN 0.416 nan 8.190 nan 0.000 0.451 259 D N 6.950 126.916 120.400 -0.723 0.000 2.393 259 D HA 0.294 4.933 4.640 -0.001 0.000 0.232 259 D C -2.395 173.687 176.300 -0.363 0.000 1.192 259 D CA -1.754 51.941 54.000 -0.508 0.000 0.882 259 D CB 1.163 41.994 40.800 0.052 0.000 1.038 259 D HN 0.268 nan 8.370 nan 0.000 0.499 260 P HA 0.054 nan 4.420 nan 0.000 0.271 260 P C 1.025 178.246 177.300 -0.131 0.000 1.216 260 P CA -0.238 62.611 63.100 -0.419 0.000 0.776 260 P CB 0.651 31.858 31.700 -0.821 0.000 0.881 261 T N -1.032 113.477 114.554 -0.074 0.000 2.881 261 T HA -0.188 4.162 4.350 -0.001 0.000 0.270 261 T C 1.025 175.765 174.700 0.067 0.000 1.068 261 T CA 1.325 63.428 62.100 0.005 0.000 1.131 261 T CB -0.729 68.141 68.868 0.004 0.000 0.871 261 T HN 0.331 nan 8.240 nan 0.000 0.479 262 E N 1.253 121.533 120.200 0.134 0.000 2.482 262 E HA 0.420 4.769 4.350 -0.001 0.000 0.196 262 E C 1.030 177.762 176.600 0.220 0.000 1.047 262 E CA 0.479 56.995 56.400 0.194 0.000 0.869 262 E CB -0.243 29.635 29.700 0.297 0.000 0.836 262 E HN 0.805 nan 8.360 nan 0.000 0.520 263 G N 0.024 108.952 108.800 0.214 0.000 2.770 263 G HA2 0.168 4.127 3.960 -0.001 0.000 0.686 263 G HA3 0.168 4.127 3.960 -0.001 0.000 0.686 263 G C -0.376 174.733 174.900 0.348 0.000 1.180 263 G CA -0.801 44.432 45.100 0.223 0.000 0.767 263 G HN 0.356 nan 8.290 nan 0.000 0.646 264 A N 0.549 123.546 122.820 0.295 0.000 2.386 264 A HA 0.742 5.061 4.320 -0.001 0.000 0.248 264 A C 0.672 178.455 177.584 0.333 0.000 1.082 264 A CA 0.176 52.445 52.037 0.387 0.000 0.789 264 A CB 0.877 20.150 19.000 0.456 0.000 1.025 264 A HN 1.943 nan 8.150 nan 0.000 0.490 265 V N 2.139 122.246 119.914 0.321 0.000 2.350 265 V HA 0.457 4.577 4.120 -0.001 0.000 0.276 265 V C 0.177 176.364 176.094 0.156 0.000 1.028 265 V CA -0.225 62.163 62.300 0.147 0.000 0.860 265 V CB 0.678 32.509 31.823 0.014 0.000 0.990 265 V HN 0.819 nan 8.190 nan 0.000 0.453 266 S N 3.052 118.832 115.700 0.135 0.000 2.532 266 S HA 0.833 5.303 4.470 -0.001 0.000 0.301 266 S C -0.298 174.408 174.600 0.178 0.000 1.083 266 S CA -0.626 57.697 58.200 0.204 0.000 1.025 266 S CB 2.011 65.344 63.200 0.222 0.000 1.056 266 S HN 0.749 nan 8.310 nan 0.000 0.494 267 S N -0.011 115.821 115.700 0.220 0.000 2.618 267 S HA 0.972 5.441 4.470 -0.001 0.000 0.277 267 S C -0.274 174.410 174.600 0.140 0.000 1.138 267 S CA -0.833 57.474 58.200 0.180 0.000 0.844 267 S CB 2.088 65.385 63.200 0.162 0.000 1.127 267 S HN 1.076 nan 8.310 nan 0.000 0.474 268 G N 0.900 109.756 108.800 0.093 0.000 2.576 268 G HA2 0.664 4.623 3.960 -0.001 0.000 0.290 268 G HA3 0.664 4.623 3.960 -0.001 0.000 0.290 268 G C -3.517 171.328 174.900 -0.091 0.000 1.442 268 G CA -0.911 44.160 45.100 -0.047 0.000 0.792 268 G HN 0.461 nan 8.290 nan 0.000 0.491 269 P HA 0.513 nan 4.420 nan 0.000 0.274 269 P C -0.196 176.971 177.300 -0.221 0.000 1.237 269 P CA -0.289 62.660 63.100 -0.252 0.000 0.793 269 P CB 1.725 33.204 31.700 -0.368 0.000 0.977 273 V N 1.550 121.435 119.914 -0.049 0.000 2.461 273 V HA 0.341 4.460 4.120 -0.001 0.000 0.275 273 V C 0.376 176.467 176.094 -0.006 0.000 1.047 273 V CA -0.446 61.842 62.300 -0.019 0.000 0.955 273 V CB 1.310 33.131 31.823 -0.003 0.000 0.988 273 V HN 0.684 nan 8.190 nan 0.000 0.471 274 V N 6.311 126.230 119.914 0.009 0.000 2.439 274 V HA 0.111 4.230 4.120 -0.001 0.000 0.271 274 V C 0.809 176.915 176.094 0.020 0.000 1.040 274 V CA -0.512 61.803 62.300 0.025 0.000 1.002 274 V CB 0.465 32.319 31.823 0.051 0.000 1.000 274 V HN 0.788 nan 8.190 nan 0.000 0.477 275 K N 3.788 124.198 120.400 0.018 0.000 2.491 275 K HA 0.221 4.540 4.320 -0.001 0.000 0.279 275 K C 1.297 177.903 176.600 0.010 0.000 1.026 275 K CA 1.041 57.336 56.287 0.014 0.000 1.070 275 K CB 0.191 32.699 32.500 0.013 0.000 0.887 275 K HN 1.117 nan 8.250 nan 0.000 0.481 276 G N 2.138 110.943 108.800 0.009 0.000 2.176 276 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.253 276 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.253 276 G C 0.523 175.426 174.900 0.004 0.000 0.979 276 G CA -0.033 45.069 45.100 0.004 0.000 0.641 276 G HN 0.862 nan 8.290 nan 0.000 0.530 277 G N -0.401 108.406 108.800 0.011 0.000 2.494 277 G HA2 0.504 4.464 3.960 -0.001 0.000 0.270 277 G HA3 0.504 4.464 3.960 -0.001 0.000 0.270 277 G C 0.215 175.130 174.900 0.025 0.000 1.423 277 G CA -0.403 44.708 45.100 0.018 0.000 1.055 277 G HN 0.362 nan 8.290 nan 0.000 0.536 278 K N 0.877 121.299 120.400 0.037 0.000 2.121 278 K HA 0.093 4.412 4.320 -0.001 0.000 0.235 278 K C 1.046 177.672 176.600 0.044 0.000 1.200 278 K CA 0.073 56.386 56.287 0.043 0.000 1.115 278 K CB 0.519 33.053 32.500 0.057 0.000 1.474 278 K HN 0.499 nan 8.250 nan 0.000 0.295 279 E N 1.000 121.221 120.200 0.036 0.000 2.110 279 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 279 E C 0.787 177.412 176.600 0.041 0.000 0.988 279 E CA 1.012 57.432 56.400 0.033 0.000 0.804 279 E CB 0.198 29.914 29.700 0.026 0.000 0.745 279 E HN 0.453 nan 8.360 nan 0.000 0.458 280 D N 0.737 121.165 120.400 0.047 0.000 2.123 280 D HA -0.084 4.555 4.640 -0.001 0.000 0.200 280 D C 2.140 178.490 176.300 0.083 0.000 0.976 280 D CA 0.701 54.734 54.000 0.056 0.000 0.831 280 D CB -0.070 40.760 40.800 0.050 0.000 0.974 280 D HN 0.162 nan 8.370 nan 0.000 0.469 281 L N 0.736 122.015 121.223 0.094 0.000 2.056 281 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 281 L C 2.594 179.545 176.870 0.135 0.000 1.078 281 L CA 1.008 55.936 54.840 0.146 0.000 0.749 281 L CB -0.545 41.596 42.059 0.137 0.000 0.901 281 L HN -0.039 nan 8.230 nan 0.000 0.433 282 A N 0.551 123.418 122.820 0.077 0.000 1.877 282 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 282 A C 2.342 179.957 177.584 0.052 0.000 1.186 282 A CA 1.761 53.828 52.037 0.050 0.000 0.620 282 A CB -0.372 18.643 19.000 0.026 0.000 0.822 282 A HN 0.321 nan 8.150 nan 0.000 0.443 283 K N -0.346 120.080 120.400 0.045 0.000 2.097 283 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 283 K C 2.266 178.884 176.600 0.030 0.000 1.049 283 K CA 1.049 57.353 56.287 0.027 0.000 0.933 283 K CB -0.301 32.218 32.500 0.032 0.000 0.717 283 K HN 0.458 nan 8.250 nan 0.000 0.442 284 A N 1.459 124.331 122.820 0.085 0.000 1.898 284 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 284 A C 1.133 178.732 177.584 0.026 0.000 1.181 284 A CA 0.606 52.735 52.037 0.154 0.000 0.620 284 A CB -0.498 18.680 19.000 0.298 0.000 0.819 284 A HN 0.278 nan 8.150 nan 0.000 0.442 288 Y N 1.537 121.679 120.300 -0.264 0.000 2.200 288 Y HA 0.213 4.762 4.550 -0.001 0.000 0.290 288 Y C 2.151 177.838 175.900 -0.355 0.000 1.137 288 Y CA 2.403 60.362 58.100 -0.234 0.000 1.163 288 Y CB -0.278 38.117 38.460 -0.108 0.000 0.988 288 Y HN 0.223 nan 8.280 nan 0.000 0.518 289 A N -0.001 122.433 122.820 -0.643 0.000 1.972 289 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 289 A C 1.982 179.301 177.584 -0.440 0.000 1.169 289 A CA 1.673 53.307 52.037 -0.671 0.000 0.635 289 A CB -0.903 17.554 19.000 -0.905 0.000 0.810 289 A HN 0.554 nan 8.150 nan 0.000 0.446 290 L N -0.699 120.315 121.223 -0.348 0.000 2.592 290 L HA 0.179 4.518 4.340 -0.001 0.000 0.227 290 L C 1.498 178.246 176.870 -0.203 0.000 1.127 290 L CA -0.183 54.529 54.840 -0.214 0.000 0.884 290 L CB -0.233 41.739 42.059 -0.145 0.000 1.065 290 L HN 0.408 nan 8.230 nan 0.000 0.457 291 G N -0.465 108.163 108.800 -0.287 0.000 2.599 291 G HA2 0.016 3.975 3.960 -0.001 0.000 0.264 291 G HA3 0.016 3.975 3.960 -0.001 0.000 0.264 291 G C 0.656 175.407 174.900 -0.247 0.000 1.200 291 G CA -0.304 44.647 45.100 -0.249 0.000 0.896 291 G HN 0.191 nan 8.290 nan 0.000 0.536 292 E N -0.569 119.523 120.200 -0.178 0.000 2.077 292 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 292 E C 1.996 178.490 176.600 -0.176 0.000 0.989 292 E CA 1.492 57.797 56.400 -0.157 0.000 0.800 292 E CB -0.012 29.619 29.700 -0.115 0.000 0.746 292 E HN 0.735 nan 8.360 nan 0.000 0.452 293 E N -0.069 120.018 120.200 -0.187 0.000 2.047 293 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 293 E C 1.939 178.433 176.600 -0.177 0.000 0.987 293 E CA 1.086 57.399 56.400 -0.146 0.000 0.799 293 E CB -0.172 29.486 29.700 -0.069 0.000 0.752 293 E HN 0.293 nan 8.360 nan 0.000 0.449 294 A N 0.837 123.439 122.820 -0.363 0.000 1.929 294 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 294 A C 2.186 179.686 177.584 -0.140 0.000 1.176 294 A CA 1.081 52.944 52.037 -0.292 0.000 0.628 294 A CB -0.383 18.237 19.000 -0.632 0.000 0.816 294 A HN 0.265 nan 8.150 nan 0.000 0.444 295 Q N -0.132 119.563 119.800 -0.174 0.000 2.061 295 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 295 Q C 2.125 178.090 176.000 -0.059 0.000 0.984 295 Q CA 1.951 57.709 55.803 -0.076 0.000 0.846 295 Q CB -0.356 28.315 28.738 -0.112 0.000 0.902 295 Q HN 0.789 nan 8.270 nan 0.000 0.421 296 K N 0.165 120.486 120.400 -0.132 0.000 2.026 296 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 296 K C 2.039 178.554 176.600 -0.142 0.000 1.048 296 K CA 1.203 57.392 56.287 -0.162 0.000 0.929 296 K CB -0.075 32.310 32.500 -0.192 0.000 0.713 296 K HN 0.124 nan 8.250 nan 0.000 0.439 297 A N 0.729 123.472 122.820 -0.128 0.000 1.877 297 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 297 A C 2.020 179.340 177.584 -0.441 0.000 1.186 297 A CA 1.403 53.305 52.037 -0.225 0.000 0.620 297 A CB -0.821 18.155 19.000 -0.040 0.000 0.822 297 A HN 0.519 nan 8.150 nan 0.000 0.443 298 F N 0.442 120.202 119.950 -0.317 0.000 2.113 298 F HA -0.194 4.332 4.527 -0.002 0.000 0.297 298 F C 2.439 178.106 175.800 -0.222 0.000 1.103 298 F CA 1.693 59.545 58.000 -0.248 0.000 1.248 298 F CB -0.635 38.327 39.000 -0.064 0.000 0.999 298 F HN 0.293 nan 8.300 nan 0.000 0.475 299 C N 0.794 120.006 119.300 -0.146 0.000 2.440 299 C HA -0.103 4.356 4.460 -0.001 0.000 0.278 299 C C 2.684 177.508 174.990 -0.278 0.000 1.295 299 C CA 0.813 59.720 59.018 -0.185 0.000 1.738 299 C CB -1.023 26.745 27.740 0.047 0.000 1.987 299 C HN 0.483 nan 8.230 nan 0.000 0.492 300 E N 1.288 121.341 120.200 -0.245 0.000 2.110 300 E HA -0.047 4.302 4.350 -0.001 0.000 0.193 300 E C 1.471 177.823 176.600 -0.413 0.000 0.988 300 E CA 1.028 57.246 56.400 -0.303 0.000 0.804 300 E CB -0.343 29.221 29.700 -0.225 0.000 0.745 300 E HN 0.674 nan 8.360 nan 0.000 0.458 304 Y N 0.166 120.357 120.300 -0.181 0.000 2.534 304 Y HA 0.803 5.352 4.550 -0.001 0.000 0.329 304 Y C 1.015 176.707 175.900 -0.348 0.000 1.154 304 Y CA -1.949 56.001 58.100 -0.249 0.000 1.192 304 Y CB 1.286 39.606 38.460 -0.233 0.000 1.275 304 Y HN 0.207 nan 8.280 nan 0.000 0.491 305 G N 0.287 108.799 108.800 -0.479 0.000 2.356 305 G HA2 0.538 4.497 3.960 -0.001 0.000 0.298 305 G HA3 0.538 4.497 3.960 -0.001 0.000 0.298 305 G C -0.784 173.726 174.900 -0.650 0.000 1.145 305 G CA -0.436 44.139 45.100 -0.875 0.000 0.850 305 G HN 0.762 nan 8.290 nan 0.000 0.487 306 A N 1.261 124.025 122.820 -0.094 0.000 2.354 306 A HA 0.470 4.790 4.320 -0.001 0.000 0.269 306 A C 1.364 178.946 177.584 -0.003 0.000 1.109 306 A CA 0.001 52.026 52.037 -0.020 0.000 0.800 306 A CB 1.102 20.104 19.000 0.004 0.000 1.045 306 A HN 1.619 nan 8.150 nan 0.000 0.489 307 V N 0.054 119.871 119.914 -0.161 0.000 3.623 307 V HA 0.099 4.218 4.120 -0.001 0.000 0.271 307 V C 0.595 176.591 176.094 -0.162 0.000 1.248 307 V CA 0.628 62.659 62.300 -0.448 0.000 1.156 307 V CB -0.955 30.482 31.823 -0.643 0.000 0.870 307 V HN 0.737 nan 8.190 nan 0.000 0.453 308 N N 2.329 120.986 118.700 -0.072 0.000 2.414 308 N HA 0.178 4.917 4.740 -0.001 0.000 0.256 308 N C 1.355 176.867 175.510 0.002 0.000 1.029 308 N CA -0.197 52.833 53.050 -0.033 0.000 0.948 308 N CB 1.514 39.958 38.487 -0.073 0.000 1.102 308 N HN 0.633 nan 8.380 nan 0.000 0.496 309 R N 3.052 123.580 120.500 0.048 0.000 2.285 309 R HA 0.000 4.339 4.340 -0.001 0.000 0.213 309 R C 0.803 177.112 176.300 0.014 0.000 1.068 309 R CA 1.016 57.157 56.100 0.068 0.000 1.004 309 R CB 0.072 30.428 30.300 0.095 0.000 0.873 309 R HN 0.400 nan 8.270 nan 0.000 0.467 310 K N 0.868 121.254 120.400 -0.023 0.000 2.296 310 K HA 0.083 4.402 4.320 -0.001 0.000 0.200 310 K C 0.106 176.642 176.600 -0.107 0.000 1.048 310 K CA 0.289 56.546 56.287 -0.050 0.000 0.966 310 K CB 0.319 32.788 32.500 -0.052 0.000 0.754 310 K HN -0.021 nan 8.250 nan 0.000 0.466 311 V N 3.208 123.024 119.914 -0.162 0.000 2.540 311 V HA -0.074 4.045 4.120 -0.001 0.000 0.297 311 V C 0.132 175.973 176.094 -0.422 0.000 1.024 311 V CA 0.572 62.682 62.300 -0.316 0.000 1.105 311 V CB 0.650 32.222 31.823 -0.418 0.000 0.938 311 V HN 0.242 nan 8.190 nan 0.000 0.482 312 Q N 4.207 123.777 119.800 -0.384 0.000 2.333 312 Q HA 0.488 4.827 4.340 -0.001 0.000 0.267 312 Q C -1.460 174.330 176.000 -0.350 0.000 1.012 312 Q CA -0.628 54.995 55.803 -0.300 0.000 0.824 312 Q CB 2.152 30.808 28.738 -0.138 0.000 1.290 312 Q HN 0.672 nan 8.270 nan 0.000 0.449 313 Y N 0.509 120.750 120.300 -0.099 0.000 2.335 313 Y HA 0.164 4.714 4.550 -0.001 0.000 0.323 313 Y C 1.207 177.016 175.900 -0.151 0.000 1.224 313 Y CA -0.423 57.596 58.100 -0.135 0.000 1.241 313 Y CB 1.147 39.515 38.460 -0.153 0.000 1.235 313 Y HN 0.651 nan 8.280 nan 0.000 0.492 314 S N 0.517 116.226 115.700 0.015 0.000 2.617 314 S HA 0.014 4.484 4.470 -0.001 0.000 0.255 314 S C 0.953 175.500 174.600 -0.088 0.000 1.318 314 S CA -0.512 57.658 58.200 -0.051 0.000 0.978 314 S CB 0.596 63.752 63.200 -0.072 0.000 0.961 314 S HN 0.723 nan 8.310 nan 0.000 0.582 315 E N 0.441 120.594 120.200 -0.078 0.000 2.204 315 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 315 E C 1.783 178.338 176.600 -0.075 0.000 0.990 315 E CA 0.912 57.274 56.400 -0.064 0.000 0.821 315 E CB -0.287 29.421 29.700 0.014 0.000 0.750 315 E HN 0.728 nan 8.360 nan 0.000 0.477 316 K N 0.169 120.504 120.400 -0.109 0.000 2.209 316 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 316 K C 1.769 178.225 176.600 -0.240 0.000 1.048 316 K CA 0.781 56.980 56.287 -0.146 0.000 0.940 316 K CB 0.209 32.600 32.500 -0.182 0.000 0.729 316 K HN 0.067 nan 8.250 nan 0.000 0.451 317 L N -1.336 119.723 121.223 -0.273 0.000 2.854 317 L HA 0.118 4.457 4.340 -0.001 0.000 0.249 317 L C 1.878 178.528 176.870 -0.366 0.000 1.091 317 L CA -0.148 54.463 54.840 -0.382 0.000 0.935 317 L CB -0.021 41.770 42.059 -0.447 0.000 1.367 317 L HN -0.049 nan 8.230 nan 0.000 0.524 318 K N 0.435 120.655 120.400 -0.301 0.000 2.127 318 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 318 K C 1.686 178.078 176.600 -0.347 0.000 1.047 318 K CA 1.710 57.806 56.287 -0.318 0.000 0.927 318 K CB -0.003 32.211 32.500 -0.477 0.000 0.716 318 K HN 0.425 nan 8.250 nan 0.000 0.450 319 H N -0.802 118.212 119.070 -0.093 0.000 2.553 319 H HA 0.070 4.626 4.556 -0.001 0.000 0.265 319 H C 1.533 176.814 175.328 -0.078 0.000 0.964 319 H CA 0.901 56.910 56.048 -0.065 0.000 1.156 319 H CB 0.534 30.260 29.762 -0.060 0.000 1.411 319 H HN 0.433 nan 8.280 nan 0.000 0.558 320 R N -0.338 120.098 120.500 -0.107 0.000 2.492 320 R HA 0.127 4.466 4.340 -0.001 0.000 0.219 320 R C 0.447 176.775 176.300 0.047 0.000 0.886 320 R CA -0.391 55.635 56.100 -0.123 0.000 1.003 320 R CB -0.183 29.800 30.300 -0.528 0.000 1.345 320 R HN -0.105 nan 8.270 nan 0.000 0.631 321 L N 5.202 126.367 121.223 -0.095 0.000 2.540 321 L HA 0.158 4.497 4.340 -0.001 0.000 0.276 321 L C -2.163 174.802 176.870 0.158 0.000 1.212 321 L CA -1.511 53.353 54.840 0.041 0.000 0.893 321 L CB 0.331 42.198 42.059 -0.319 0.000 1.138 321 L HN 0.097 nan 8.230 nan 0.000 0.491 322 P HA 0.023 nan 4.420 nan 0.000 0.271 322 P C -0.631 176.857 177.300 0.314 0.000 1.216 322 P CA -0.325 62.996 63.100 0.369 0.000 0.776 322 P CB 0.911 32.910 31.700 0.498 0.000 0.881 323 S N 2.328 118.182 115.700 0.256 0.000 2.560 323 S HA 0.005 4.474 4.470 -0.001 0.000 0.284 323 S C 1.543 176.304 174.600 0.268 0.000 1.327 323 S CA -0.588 57.756 58.200 0.240 0.000 1.055 323 S CB -0.442 62.864 63.200 0.177 0.000 0.868 323 S HN 0.510 nan 8.310 nan 0.000 0.506 324 I N 3.019 123.782 120.570 0.321 0.000 2.335 324 I HA -0.180 3.989 4.170 -0.001 0.000 0.251 324 I C 1.139 177.369 176.117 0.188 0.000 1.129 324 I CA 1.717 63.214 61.300 0.329 0.000 1.402 324 I CB -0.074 38.163 38.000 0.395 0.000 1.069 324 I HN 0.690 nan 8.210 nan 0.000 0.424 325 D N -0.165 120.327 120.400 0.153 0.000 2.277 325 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 325 D C 2.296 178.632 176.300 0.060 0.000 0.962 325 D CA 1.381 55.435 54.000 0.091 0.000 0.865 325 D CB 0.149 41.003 40.800 0.090 0.000 0.939 325 D HN 0.482 nan 8.370 nan 0.000 0.510 326 S N 0.232 115.984 115.700 0.086 0.000 2.470 326 S HA 0.014 4.483 4.470 -0.001 0.000 0.222 326 S C 1.206 175.854 174.600 0.079 0.000 1.024 326 S CA -0.255 57.997 58.200 0.086 0.000 0.931 326 S CB -0.470 62.800 63.200 0.117 0.000 0.791 326 S HN 0.074 nan 8.310 nan 0.000 0.513 327 V N 0.599 120.544 119.914 0.051 0.000 2.843 327 V HA 0.447 4.566 4.120 -0.001 0.000 0.305 327 V C -0.421 175.669 176.094 -0.006 0.000 1.065 327 V CA -0.627 61.697 62.300 0.041 0.000 1.116 327 V CB 0.477 32.271 31.823 -0.047 0.000 0.968 327 V HN 0.327 nan 8.190 nan 0.000 0.487 328 Q N 3.085 122.914 119.800 0.050 0.000 2.293 328 Q HA 0.653 4.993 4.340 -0.001 0.000 0.261 328 Q C -1.218 174.768 176.000 -0.024 0.000 0.960 328 Q CA -0.526 55.302 55.803 0.042 0.000 0.882 328 Q CB 2.035 30.858 28.738 0.142 0.000 1.275 328 Q HN 0.763 nan 8.270 nan 0.000 0.445 329 L N 1.751 122.930 121.223 -0.073 0.000 2.341 329 L HA 0.471 4.811 4.340 -0.001 0.000 0.278 329 L C -0.343 176.411 176.870 -0.193 0.000 1.005 329 L CA -0.720 54.055 54.840 -0.108 0.000 0.818 329 L CB 1.923 43.923 42.059 -0.098 0.000 1.259 329 L HN 0.264 nan 8.230 nan 0.000 0.418 330 V N 1.254 120.989 119.914 -0.298 0.000 2.509 330 V HA 0.192 4.311 4.120 -0.001 0.000 0.284 330 V C 0.029 175.987 176.094 -0.227 0.000 1.047 330 V CA -0.806 61.225 62.300 -0.448 0.000 0.952 330 V CB 1.494 32.972 31.823 -0.575 0.000 0.988 330 V HN 0.717 nan 8.190 nan 0.000 0.469 331 D N 3.541 123.840 120.400 -0.168 0.000 2.502 331 D HA -0.049 4.591 4.640 -0.001 0.000 0.249 331 D C 1.365 177.542 176.300 -0.206 0.000 1.188 331 D CA 0.655 54.561 54.000 -0.156 0.000 0.890 331 D CB 1.236 41.981 40.800 -0.091 0.000 1.140 331 D HN 0.670 nan 8.370 nan 0.000 0.505 332 T N 3.537 117.929 114.554 -0.271 0.000 2.665 332 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 332 T C 1.822 176.246 174.700 -0.460 0.000 1.035 332 T CA 1.873 63.781 62.100 -0.320 0.000 1.151 332 T CB -0.290 68.365 68.868 -0.354 0.000 0.862 332 T HN 0.607 nan 8.240 nan 0.000 0.438 333 A N 1.151 123.613 122.820 -0.596 0.000 1.940 333 A HA -0.038 4.281 4.320 -0.001 0.000 0.219 333 A C 2.259 179.694 177.584 -0.247 0.000 1.176 333 A CA 1.410 53.126 52.037 -0.535 0.000 0.631 333 A CB -0.805 18.021 19.000 -0.291 0.000 0.814 333 A HN 0.407 nan 8.150 nan 0.000 0.446 334 L N -0.241 120.877 121.223 -0.175 0.000 2.017 334 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 334 L C 2.308 179.121 176.870 -0.095 0.000 1.073 334 L CA 1.717 56.500 54.840 -0.095 0.000 0.745 334 L CB -0.566 41.462 42.059 -0.053 0.000 0.894 334 L HN 0.405 nan 8.230 nan 0.000 0.432 335 L N -0.918 120.231 121.223 -0.123 0.000 2.012 335 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 335 L C 2.534 179.350 176.870 -0.090 0.000 1.073 335 L CA 1.704 56.483 54.840 -0.102 0.000 0.748 335 L CB -0.529 41.465 42.059 -0.109 0.000 0.891 335 L HN 0.296 nan 8.230 nan 0.000 0.431 336 I N -0.251 120.247 120.570 -0.121 0.000 2.226 336 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 336 I C 2.692 178.774 176.117 -0.058 0.000 1.100 336 I CA 1.400 62.646 61.300 -0.090 0.000 1.374 336 I CB -0.327 37.598 38.000 -0.124 0.000 1.057 336 I HN 0.262 nan 8.210 nan 0.000 0.413 337 K N 1.079 121.441 120.400 -0.063 0.000 2.097 337 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 337 K C 0.728 177.315 176.600 -0.021 0.000 1.050 337 K CA 0.949 57.217 56.287 -0.032 0.000 0.938 337 K CB 0.064 32.547 32.500 -0.028 0.000 0.718 337 K HN 0.410 nan 8.250 nan 0.000 0.442 341 A N 1.698 124.520 122.820 0.005 0.000 1.908 341 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 341 A C 2.032 179.634 177.584 0.029 0.000 1.181 341 A CA 1.934 53.981 52.037 0.016 0.000 0.627 341 A CB -0.720 18.289 19.000 0.015 0.000 0.818 341 A HN 0.402 nan 8.150 nan 0.000 0.445 342 L N -0.165 121.074 121.223 0.027 0.000 2.012 342 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 342 L C 2.340 179.255 176.870 0.076 0.000 1.073 342 L CA 1.778 56.649 54.840 0.052 0.000 0.748 342 L CB -0.599 41.477 42.059 0.028 0.000 0.891 342 L HN 0.422 nan 8.230 nan 0.000 0.431 343 L N -0.776 120.457 121.223 0.016 0.000 2.042 343 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 343 L C 2.314 179.234 176.870 0.082 0.000 1.076 343 L CA 1.444 56.285 54.840 0.003 0.000 0.749 343 L CB -0.908 41.116 42.059 -0.058 0.000 0.893 343 L HN 0.284 nan 8.230 nan 0.000 0.432 344 D N 0.147 120.579 120.400 0.055 0.000 2.092 344 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 344 D C 2.393 178.736 176.300 0.073 0.000 0.994 344 D CA 1.269 55.301 54.000 0.053 0.000 0.828 344 D CB -0.279 40.539 40.800 0.031 0.000 0.963 344 D HN 0.227 nan 8.370 nan 0.000 0.450 345 L N 0.020 121.290 121.223 0.078 0.000 2.042 345 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 345 L C 2.519 179.443 176.870 0.091 0.000 1.076 345 L CA 0.976 55.857 54.840 0.068 0.000 0.749 345 L CB -0.295 41.803 42.059 0.065 0.000 0.893 345 L HN 0.304 nan 8.230 nan 0.000 0.432 346 W N 1.709 122.974 121.300 -0.057 0.000 2.332 346 W HA -0.245 4.414 4.660 -0.001 0.000 0.321 346 W C 2.183 178.644 176.519 -0.097 0.000 1.219 346 W CA 1.743 59.035 57.345 -0.089 0.000 1.277 346 W CB -0.524 28.877 29.460 -0.099 0.000 1.161 346 W HN 0.267 nan 8.180 nan 0.000 0.476 347 N N 0.886 119.743 118.700 0.262 0.000 2.430 347 N HA -0.166 4.574 4.740 -0.001 0.000 0.186 347 N C 1.537 177.057 175.510 0.017 0.000 1.032 347 N CA 1.513 54.646 53.050 0.139 0.000 0.893 347 N CB -0.426 38.129 38.487 0.114 0.000 0.957 347 N HN 0.323 nan 8.380 nan 0.000 0.442 348 K N 0.411 120.809 120.400 -0.002 0.000 2.168 348 K HA 0.181 4.500 4.320 -0.001 0.000 0.201 348 K C 1.531 178.087 176.600 -0.073 0.000 1.049 348 K CA 0.528 56.797 56.287 -0.029 0.000 0.974 348 K CB 0.384 32.877 32.500 -0.012 0.000 0.792 348 K HN -0.012 nan 8.250 nan 0.000 0.463 349 R N -0.601 119.831 120.500 -0.113 0.000 2.335 349 R HA 0.229 4.569 4.340 -0.001 0.000 0.210 349 R C 1.244 177.384 176.300 -0.268 0.000 0.892 349 R CA -0.003 56.003 56.100 -0.157 0.000 1.048 349 R CB 0.519 30.744 30.300 -0.126 0.000 1.067 349 R HN 0.102 nan 8.270 nan 0.000 0.524 350 I N -0.103 120.206 120.570 -0.434 0.000 3.523 350 I HA 0.269 4.439 4.170 -0.001 0.000 0.244 350 I C 1.147 176.934 176.117 -0.550 0.000 1.110 350 I CA 0.287 61.166 61.300 -0.703 0.000 1.517 350 I CB -1.005 36.056 38.000 -1.565 0.000 1.505 350 I HN -0.023 nan 8.210 nan 0.000 0.460 351 A N 0.000 122.514 122.820 -0.509 0.000 2.254 351 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 351 A CA 0.000 51.915 52.037 -0.203 0.000 0.836 351 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 351 A HN 0.000 nan 8.150 nan 0.000 0.486