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 1qr3_1_E DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.038 0.000 1.235 16 V CB 0.000 31.832 31.823 0.014 0.000 1.184 17 V N 2.909 122.852 119.914 0.048 0.000 2.607 17 V HA 0.740 4.860 4.120 -0.001 0.000 0.289 17 V C 1.386 177.510 176.094 0.051 0.000 1.053 17 V CA 0.818 63.146 62.300 0.047 0.000 0.996 17 V CB 1.149 32.998 31.823 0.044 0.000 0.995 17 V HN 1.684 nan 8.190 nan 0.000 0.476 18 G N 2.785 111.615 108.800 0.049 0.000 2.147 18 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.244 18 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.244 18 G C 0.431 175.373 174.900 0.071 0.000 1.005 18 G CA 0.093 45.227 45.100 0.057 0.000 0.713 18 G HN 1.362 nan 8.290 nan 0.000 0.515 19 G N -1.199 107.639 108.800 0.064 0.000 2.557 19 G HA2 0.918 4.877 3.960 -0.001 0.000 0.302 19 G HA3 0.918 4.877 3.960 -0.001 0.000 0.302 19 G C 0.114 175.057 174.900 0.072 0.000 1.311 19 G CA 0.576 45.721 45.100 0.075 0.000 1.030 19 G HN 1.443 nan 8.290 nan 0.000 0.509 20 T N -2.793 111.808 114.554 0.079 0.000 2.896 20 T HA 0.526 4.875 4.350 -0.001 0.000 0.297 20 T C -0.558 174.177 174.700 0.059 0.000 1.108 20 T CA -0.721 61.420 62.100 0.069 0.000 1.004 20 T CB 2.208 71.123 68.868 0.079 0.000 1.159 20 T HN 0.564 nan 8.240 nan 0.000 0.499 21 E N 0.773 121.006 120.200 0.056 0.000 2.415 21 E HA 0.423 4.773 4.350 -0.001 0.000 0.263 21 E C 0.304 176.963 176.600 0.098 0.000 0.995 21 E CA -0.548 55.892 56.400 0.067 0.000 0.915 21 E CB 0.486 30.238 29.700 0.087 0.000 0.951 21 E HN 0.862 nan 8.360 nan 0.000 0.449 22 A N 4.246 127.145 122.820 0.131 0.000 2.386 22 A HA 0.075 4.395 4.320 -0.001 0.000 0.248 22 A C 0.164 177.841 177.584 0.154 0.000 1.082 22 A CA -0.339 51.802 52.037 0.174 0.000 0.789 22 A CB 0.704 19.874 19.000 0.283 0.000 1.025 22 A HN 0.785 nan 8.150 nan 0.000 0.490 23 Q N 0.123 119.920 119.800 -0.006 0.000 2.474 23 Q HA 0.113 4.452 4.340 -0.001 0.000 0.256 23 Q C 1.135 177.042 176.000 -0.155 0.000 1.048 23 Q CA 0.044 55.789 55.803 -0.096 0.000 0.922 23 Q CB 0.522 29.166 28.738 -0.157 0.000 1.288 23 Q HN 0.650 nan 8.270 nan 0.000 0.484 24 R N 1.525 121.852 120.500 -0.287 0.000 2.117 24 R HA -0.156 4.184 4.340 -0.001 0.000 0.243 24 R C 0.641 176.930 176.300 -0.019 0.000 1.143 24 R CA 1.722 57.646 56.100 -0.294 0.000 0.968 24 R CB -0.588 29.658 30.300 -0.090 0.000 0.863 24 R HN 0.790 nan 8.270 nan 0.000 0.444 25 N N -0.874 117.759 118.700 -0.111 0.000 2.235 25 N HA -0.008 4.731 4.740 -0.001 0.000 0.231 25 N C 0.514 175.852 175.510 -0.287 0.000 1.177 25 N CA 0.275 53.216 53.050 -0.181 0.000 0.874 25 N CB 0.329 38.629 38.487 -0.312 0.000 1.097 25 N HN 0.008 nan 8.380 nan 0.000 0.518 26 S N -1.478 113.986 115.700 -0.394 0.000 2.486 26 S HA 0.119 4.589 4.470 -0.001 0.000 0.220 26 S C 0.027 173.988 174.600 -1.066 0.000 1.011 26 S CA -0.330 57.393 58.200 -0.796 0.000 0.921 26 S CB -0.593 61.984 63.200 -1.038 0.000 0.785 26 S HN 0.422 nan 8.310 nan 0.000 0.517 27 W N 2.551 123.738 121.300 -0.188 0.000 1.950 27 W HA 0.462 5.121 4.660 -0.001 0.000 0.289 27 W C -2.356 174.144 176.519 -0.031 0.000 0.883 27 W CA -1.947 55.282 57.345 -0.194 0.000 2.031 27 W CB 0.799 30.100 29.460 -0.265 0.000 2.266 27 W HN 0.100 nan 8.180 nan 0.000 0.400 28 P HA -0.123 nan 4.420 nan 0.000 0.237 28 P C 1.383 178.785 177.300 0.170 0.000 1.178 28 P CA 1.277 64.456 63.100 0.132 0.000 0.766 28 P CB 0.255 31.978 31.700 0.038 0.000 0.876 29 S N -2.020 113.808 115.700 0.213 0.000 2.524 29 S HA 0.009 4.478 4.470 -0.001 0.000 0.216 29 S C 1.106 175.839 174.600 0.223 0.000 0.987 29 S CA -0.299 58.024 58.200 0.205 0.000 0.909 29 S CB -0.746 62.581 63.200 0.212 0.000 0.781 29 S HN 0.041 nan 8.310 nan 0.000 0.521 30 Q N 1.961 121.924 119.800 0.271 0.000 2.286 30 Q HA 0.364 4.703 4.340 -0.001 0.000 0.290 30 Q C -0.342 175.835 176.000 0.294 0.000 1.049 30 Q CA 0.146 56.104 55.803 0.258 0.000 0.923 30 Q CB 0.138 29.006 28.738 0.216 0.000 1.183 30 Q HN 0.647 nan 8.270 nan 0.000 0.383 31 I N -0.271 120.477 120.570 0.296 0.000 3.002 31 I HA 0.659 4.829 4.170 -0.001 0.000 0.310 31 I C -0.764 175.582 176.117 0.381 0.000 1.087 31 I CA -0.773 60.694 61.300 0.279 0.000 1.017 31 I CB 2.426 40.511 38.000 0.143 0.000 1.226 31 I HN 0.435 nan 8.210 nan 0.000 0.443 32 S N 3.603 119.410 115.700 0.178 0.000 2.433 32 S HA 0.650 5.120 4.470 -0.001 0.000 0.310 32 S C -0.827 173.790 174.600 0.029 0.000 1.097 32 S CA -0.561 57.697 58.200 0.096 0.000 1.103 32 S CB 0.531 63.570 63.200 -0.267 0.000 0.992 32 S HN 0.714 nan 8.310 nan 0.000 0.469 33 L N 5.908 127.134 121.223 0.006 0.000 2.265 33 L HA 0.522 4.861 4.340 -0.001 0.000 0.288 33 L C -0.415 176.434 176.870 -0.035 0.000 1.058 33 L CA 0.447 55.273 54.840 -0.024 0.000 0.809 33 L CB 1.005 43.052 42.059 -0.021 0.000 1.179 33 L HN 0.730 nan 8.230 nan 0.000 0.429 34 Q N 3.798 123.635 119.800 0.062 0.000 2.345 34 Q HA 0.332 4.671 4.340 -0.001 0.000 0.268 34 Q C -1.023 175.251 176.000 0.455 0.000 1.054 34 Q CA -0.576 55.352 55.803 0.209 0.000 0.835 34 Q CB 2.274 31.107 28.738 0.158 0.000 1.339 34 Q HN 0.748 nan 8.270 nan 0.000 0.447 35 Y N -0.636 119.834 120.300 0.282 0.000 3.052 35 Y HA 0.167 4.716 4.550 -0.002 0.000 0.176 35 Y C 1.885 177.882 175.900 0.162 0.000 0.916 35 Y CA 0.387 58.660 58.100 0.288 0.000 1.720 35 Y CB -0.993 37.533 38.460 0.109 0.000 1.299 35 Y HN 0.568 nan 8.280 nan 0.000 0.428 36 S N 1.254 116.860 115.700 -0.156 0.000 2.574 36 S HA -0.071 4.398 4.470 -0.001 0.000 0.261 36 S C 0.575 175.054 174.600 -0.202 0.000 0.973 36 S CA 0.589 58.690 58.200 -0.164 0.000 0.964 36 S CB -1.722 61.416 63.200 -0.103 0.000 0.744 36 S HN 0.805 nan 8.310 nan 0.000 0.536 37 S N -1.359 114.188 115.700 -0.255 0.000 2.911 37 S HA 0.794 5.263 4.470 -0.001 0.000 0.319 37 S C -1.343 173.021 174.600 -0.392 0.000 1.154 37 S CA -1.316 56.741 58.200 -0.238 0.000 0.857 37 S CB 0.106 63.259 63.200 -0.079 0.000 1.279 37 S HN 0.447 nan 8.310 nan 0.000 0.593 38 W N 0.299 121.515 121.300 -0.140 0.000 2.632 38 W HA 0.784 5.445 4.660 0.001 0.000 0.328 38 W C -0.120 176.290 176.519 -0.181 0.000 1.044 38 W CA -0.465 56.778 57.345 -0.171 0.000 1.225 38 W CB 1.933 31.338 29.460 -0.091 0.000 1.396 38 W HN 0.955 nan 8.180 nan 0.000 0.499 39 A N 1.712 124.500 122.820 -0.053 0.000 2.365 39 A HA 0.494 4.813 4.320 -0.001 0.000 0.318 39 A C -1.388 176.287 177.584 0.152 0.000 1.091 39 A CA -0.843 51.178 52.037 -0.028 0.000 0.763 39 A CB 0.607 19.495 19.000 -0.187 0.000 1.248 39 A HN 0.753 nan 8.150 nan 0.000 0.442 40 H N 0.773 119.892 119.070 0.082 0.000 2.886 40 H HA 0.350 4.905 4.556 -0.001 0.000 0.329 40 H C 0.967 176.423 175.328 0.214 0.000 1.044 40 H CA 1.748 57.853 56.048 0.094 0.000 1.456 40 H CB 1.137 30.881 29.762 -0.031 0.000 1.464 40 H HN 0.604 nan 8.280 nan 0.000 0.573 41 T N 2.779 117.132 114.554 -0.335 0.000 2.989 41 T HA 0.246 4.595 4.350 -0.001 0.000 0.250 41 T C -0.353 174.192 174.700 -0.259 0.000 0.981 41 T CA 0.487 62.495 62.100 -0.153 0.000 0.980 41 T CB 0.173 69.030 68.868 -0.017 0.000 1.133 41 T HN 0.602 nan 8.240 nan 0.000 0.489 42 c N 0.255 118.579 118.600 -0.459 0.000 3.288 42 c HA 0.803 5.372 4.570 -0.001 0.000 0.318 42 c C 0.815 174.890 174.090 -0.025 0.000 1.356 42 c CA -1.020 55.219 56.329 -0.149 0.000 1.359 42 c CB 1.241 43.706 42.510 -0.074 0.000 1.688 42 c HN 0.575 nan 8.230 nan 0.000 0.467 43 G N -0.110 108.797 108.800 0.178 0.000 2.537 43 G HA2 0.759 4.719 3.960 -0.001 0.000 0.297 43 G HA3 0.759 4.719 3.960 -0.001 0.000 0.297 43 G C -0.169 174.804 174.900 0.123 0.000 1.310 43 G CA 0.284 45.535 45.100 0.252 0.000 1.027 43 G HN 1.349 nan 8.290 nan 0.000 0.505 44 G N -2.318 106.568 108.800 0.144 0.000 2.606 44 G HA2 0.553 4.513 3.960 -0.001 0.000 0.300 44 G HA3 0.553 4.513 3.960 -0.001 0.000 0.300 44 G C -1.387 173.575 174.900 0.103 0.000 1.360 44 G CA -0.370 44.783 45.100 0.088 0.000 0.783 44 G HN 0.687 nan 8.290 nan 0.000 0.484 45 T N 1.467 116.072 114.554 0.085 0.000 2.812 45 T HA 0.434 4.783 4.350 -0.001 0.000 0.282 45 T C -0.432 174.333 174.700 0.109 0.000 0.990 45 T CA -0.485 61.674 62.100 0.098 0.000 0.960 45 T CB 1.532 70.440 68.868 0.068 0.000 0.948 45 T HN 0.445 nan 8.240 nan 0.000 0.438 46 L N 6.284 127.580 121.223 0.121 0.000 2.418 46 L HA 0.243 4.583 4.340 -0.001 0.000 0.274 46 L C 0.826 177.766 176.870 0.117 0.000 1.135 46 L CA 0.065 54.975 54.840 0.116 0.000 0.870 46 L CB -0.043 42.081 42.059 0.107 0.000 1.154 46 L HN 0.742 nan 8.230 nan 0.000 0.462 47 I N 2.394 123.041 120.570 0.129 0.000 4.323 47 I HA 0.289 4.458 4.170 -0.001 0.000 0.328 47 I C 0.417 176.602 176.117 0.113 0.000 1.310 47 I CA -0.020 61.345 61.300 0.109 0.000 1.186 47 I CB 0.135 38.184 38.000 0.081 0.000 1.130 47 I HN 0.629 nan 8.210 nan 0.000 0.411 48 R N 0.571 121.171 120.500 0.167 0.000 2.774 48 R HA 0.407 4.746 4.340 -0.001 0.000 0.272 48 R C 0.667 177.058 176.300 0.152 0.000 1.000 48 R CA -0.416 55.791 56.100 0.177 0.000 0.906 48 R CB 1.442 31.924 30.300 0.304 0.000 1.227 48 R HN -0.013 nan 8.270 nan 0.000 0.468 49 Q N 0.466 120.333 119.800 0.111 0.000 2.297 49 Q HA -0.157 4.183 4.340 -0.001 0.000 0.208 49 Q C 0.200 176.216 176.000 0.028 0.000 0.981 49 Q CA 1.644 57.485 55.803 0.064 0.000 0.876 49 Q CB 0.057 28.822 28.738 0.045 0.000 0.921 49 Q HN 0.471 nan 8.270 nan 0.000 0.446 50 N N -2.021 116.694 118.700 0.025 0.000 2.299 50 N HA 0.047 4.786 4.740 -0.001 0.000 0.246 50 N C -1.376 173.930 175.510 -0.340 0.000 1.254 50 N CA -0.159 52.806 53.050 -0.141 0.000 0.879 50 N CB -0.070 38.300 38.487 -0.194 0.000 1.214 50 N HN 0.042 nan 8.380 nan 0.000 0.510 51 W N 0.184 121.480 121.300 -0.008 0.000 2.883 51 W HA 0.651 5.311 4.660 -0.001 0.000 0.335 51 W C -0.871 175.649 176.519 0.001 0.000 1.083 51 W CA -0.788 56.550 57.345 -0.011 0.000 1.233 51 W CB 1.996 31.441 29.460 -0.025 0.000 1.412 51 W HN -0.318 nan 8.180 nan 0.000 0.490 52 V N 4.450 124.519 119.914 0.258 0.000 2.540 52 V HA 0.443 4.562 4.120 -0.001 0.000 0.302 52 V C -0.266 175.933 176.094 0.175 0.000 1.035 52 V CA -1.131 61.269 62.300 0.167 0.000 0.873 52 V CB 1.769 33.646 31.823 0.089 0.000 0.992 52 V HN 0.616 nan 8.190 nan 0.000 0.428 53 M N 4.346 124.022 119.600 0.127 0.000 2.180 53 M HA 0.637 5.117 4.480 -0.001 0.000 0.350 53 M C -0.369 175.960 176.300 0.048 0.000 1.125 53 M CA 0.412 55.770 55.300 0.096 0.000 1.031 53 M CB 1.451 34.100 32.600 0.082 0.000 1.623 53 M HN 0.836 nan 8.290 nan 0.000 0.451 54 T N 2.695 117.257 114.554 0.013 0.000 2.647 54 T HA 0.797 5.146 4.350 -0.001 0.000 0.295 54 T C -1.531 173.076 174.700 -0.155 0.000 1.126 54 T CA -0.458 61.609 62.100 -0.055 0.000 1.040 54 T CB 1.408 70.248 68.868 -0.048 0.000 1.472 54 T HN 0.807 nan 8.240 nan 0.000 0.500 55 A N 0.613 123.267 122.820 -0.276 0.000 2.327 55 A HA 0.712 5.031 4.320 -0.001 0.000 0.283 55 A C 1.540 178.777 177.584 -0.579 0.000 1.127 55 A CA 0.262 52.009 52.037 -0.483 0.000 0.810 55 A CB 0.218 18.800 19.000 -0.696 0.000 1.066 55 A HN 1.216 nan 8.150 nan 0.000 0.492 56 A N 1.378 123.770 122.820 -0.712 0.000 1.940 56 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 56 A C 1.801 178.954 177.584 -0.718 0.000 1.176 56 A CA 1.949 53.483 52.037 -0.838 0.000 0.631 56 A CB -1.159 16.946 19.000 -1.491 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.446 57 H N -1.945 116.737 119.070 -0.646 0.000 2.518 57 H HA -0.097 4.459 4.556 -0.001 0.000 0.289 57 H C 1.866 177.161 175.328 -0.055 0.000 1.051 57 H CA 1.318 57.297 56.048 -0.114 0.000 1.280 57 H CB -0.763 29.055 29.762 0.094 0.000 1.380 57 H HN 0.444 nan 8.280 nan 0.000 0.566 58 c N 1.527 119.937 118.600 -0.316 0.000 2.448 58 c HA -0.010 4.560 4.570 -0.001 0.000 0.280 58 c C 2.451 176.497 174.090 -0.074 0.000 1.398 58 c CA 0.777 57.019 56.329 -0.144 0.000 1.774 58 c CB -0.610 41.772 42.510 -0.213 0.000 1.888 58 c HN 0.690 nan 8.230 nan 0.000 0.519 59 V N -2.776 117.091 119.914 -0.078 0.000 3.121 59 V HA 0.307 4.426 4.120 -0.001 0.000 0.344 59 V C 0.181 176.293 176.094 0.031 0.000 1.390 59 V CA 0.484 62.771 62.300 -0.022 0.000 1.177 59 V CB -0.556 31.254 31.823 -0.022 0.000 1.163 59 V HN 0.171 nan 8.190 nan 0.000 0.484 60 D N 2.415 122.854 120.400 0.065 0.000 3.008 60 D HA 0.322 4.962 4.640 -0.001 0.000 0.242 60 D C 0.335 176.697 176.300 0.104 0.000 1.222 60 D CA 0.353 54.441 54.000 0.146 0.000 0.883 60 D CB -0.047 40.900 40.800 0.246 0.000 1.110 60 D HN 0.359 nan 8.370 nan 0.000 0.455 61 R N -0.304 120.239 120.500 0.071 0.000 2.709 61 R HA 0.118 4.457 4.340 -0.001 0.000 0.270 61 R C -0.681 175.642 176.300 0.038 0.000 1.038 61 R CA -0.523 55.600 56.100 0.039 0.000 0.872 61 R CB 0.745 31.045 30.300 -0.000 0.000 1.259 61 R HN -0.141 nan 8.270 nan 0.000 0.473 62 E N 1.082 121.300 120.200 0.031 0.000 2.499 62 E HA 0.260 4.610 4.350 -0.001 0.000 0.207 62 E C -0.335 176.291 176.600 0.044 0.000 1.034 62 E CA -0.054 56.368 56.400 0.038 0.000 1.098 62 E CB 0.149 29.869 29.700 0.034 0.000 1.148 62 E HN 0.154 nan 8.360 nan 0.000 0.447 63 L N 0.133 121.385 121.223 0.049 0.000 2.439 63 L HA 0.338 4.677 4.340 -0.001 0.000 0.261 63 L C 1.047 177.984 176.870 0.112 0.000 1.153 63 L CA -0.038 54.854 54.840 0.088 0.000 0.808 63 L CB 0.861 42.977 42.059 0.095 0.000 1.126 63 L HN 0.060 nan 8.230 nan 0.000 0.460 64 T N 1.242 115.877 114.554 0.135 0.000 2.862 64 T HA 0.801 5.151 4.350 -0.001 0.000 0.276 64 T C -0.210 174.688 174.700 0.330 0.000 0.974 64 T CA -0.462 61.745 62.100 0.178 0.000 0.966 64 T CB 1.117 70.065 68.868 0.132 0.000 1.072 64 T HN 0.753 nan 8.240 nan 0.000 0.538 65 R N -0.293 120.243 120.500 0.060 0.000 2.712 65 R HA 0.701 5.041 4.340 -0.001 0.000 0.272 65 R C -2.110 174.107 176.300 -0.138 0.000 1.032 65 R CA -1.066 54.906 56.100 -0.213 0.000 0.874 65 R CB 1.018 30.892 30.300 -0.710 0.000 1.256 65 R HN 0.436 nan 8.270 nan 0.000 0.468 66 V N 1.642 121.474 119.914 -0.137 0.000 2.513 66 V HA 0.588 4.707 4.120 -0.001 0.000 0.299 66 V C -0.676 175.329 176.094 -0.149 0.000 1.035 66 V CA -0.695 61.545 62.300 -0.099 0.000 0.889 66 V CB 1.956 33.743 31.823 -0.059 0.000 0.988 66 V HN 0.576 nan 8.190 nan 0.000 0.440 67 V N 5.141 124.963 119.914 -0.154 0.000 2.448 67 V HA 0.590 4.709 4.120 -0.001 0.000 0.295 67 V C -0.184 175.827 176.094 -0.139 0.000 1.025 67 V CA -0.685 61.462 62.300 -0.254 0.000 0.859 67 V CB 1.672 33.269 31.823 -0.376 0.000 0.988 67 V HN 0.537 nan 8.190 nan 0.000 0.431 68 V N 3.290 123.109 119.914 -0.158 0.000 2.769 68 V HA 0.817 4.936 4.120 -0.001 0.000 0.312 68 V C 1.065 177.132 176.094 -0.046 0.000 1.058 68 V CA 0.683 62.961 62.300 -0.037 0.000 0.952 68 V CB 1.729 33.530 31.823 -0.035 0.000 1.019 68 V HN 1.296 nan 8.190 nan 0.000 0.445 69 G N 2.641 111.484 108.800 0.071 0.000 2.198 69 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.260 69 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.260 69 G C 0.040 174.978 174.900 0.064 0.000 1.025 69 G CA 0.318 45.471 45.100 0.089 0.000 0.769 69 G HN 0.594 nan 8.290 nan 0.000 0.507 70 E N -1.196 119.093 120.200 0.149 0.000 2.175 70 E HA 0.512 4.862 4.350 -0.001 0.000 0.278 70 E C 0.672 177.559 176.600 0.478 0.000 0.969 70 E CA -0.614 55.895 56.400 0.183 0.000 0.796 70 E CB 1.524 31.244 29.700 0.033 0.000 1.104 70 E HN 0.452 nan 8.360 nan 0.000 0.395 71 H N 2.170 121.409 119.070 0.282 0.000 2.326 71 H HA 0.173 4.729 4.556 -0.001 0.000 0.272 71 H C -0.059 175.533 175.328 0.440 0.000 0.949 71 H CA 0.207 56.470 56.048 0.358 0.000 1.175 71 H CB 0.729 30.599 29.762 0.180 0.000 1.462 71 H HN 0.280 nan 8.280 nan 0.000 0.514 72 N N 1.126 119.939 118.700 0.188 0.000 2.444 72 N HA 0.087 4.827 4.740 -0.001 0.000 0.262 72 N C 0.621 176.137 175.510 0.011 0.000 0.974 72 N CA -0.067 53.043 53.050 0.100 0.000 0.933 72 N CB 1.265 39.816 38.487 0.106 0.000 1.137 72 N HN 0.359 nan 8.380 nan 0.000 0.498 73 L N 2.634 123.800 121.223 -0.095 0.000 2.131 73 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 73 L C 1.166 177.988 176.870 -0.079 0.000 1.092 73 L CA 0.927 55.634 54.840 -0.222 0.000 0.759 73 L CB -0.073 41.776 42.059 -0.350 0.000 0.903 73 L HN 0.516 nan 8.230 nan 0.000 0.435 74 N N -1.471 117.214 118.700 -0.026 0.000 2.205 74 N HA 0.061 4.800 4.740 -0.001 0.000 0.201 74 N C 0.175 175.696 175.510 0.019 0.000 1.128 74 N CA 0.171 53.222 53.050 0.002 0.000 0.867 74 N CB 0.772 39.264 38.487 0.008 0.000 0.996 74 N HN 0.193 nan 8.380 nan 0.000 0.503 75 Q N 0.544 120.361 119.800 0.028 0.000 2.423 75 Q HA 0.275 4.614 4.340 -0.001 0.000 0.278 75 Q C -0.975 175.051 176.000 0.043 0.000 1.097 75 Q CA -0.668 55.156 55.803 0.036 0.000 0.809 75 Q CB 1.530 30.294 28.738 0.043 0.000 1.391 75 Q HN 0.064 nan 8.270 nan 0.000 0.428 76 N N 2.513 121.236 118.700 0.038 0.000 2.442 76 N HA 0.082 4.821 4.740 -0.001 0.000 0.265 76 N C -0.853 174.673 175.510 0.027 0.000 1.138 76 N CA 0.204 53.278 53.050 0.039 0.000 0.956 76 N CB 0.501 39.008 38.487 0.034 0.000 1.067 76 N HN 0.596 nan 8.380 nan 0.000 0.474 77 N N 1.133 119.845 118.700 0.020 0.000 2.405 77 N HA 0.226 4.966 4.740 -0.001 0.000 0.269 77 N C 1.265 176.736 175.510 -0.066 0.000 1.249 77 N CA -0.610 52.429 53.050 -0.017 0.000 0.974 77 N CB 0.421 38.901 38.487 -0.012 0.000 1.204 77 N HN 0.580 nan 8.380 nan 0.000 0.565 78 G N -1.546 107.173 108.800 -0.134 0.000 2.956 78 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.207 78 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.207 78 G C 0.586 175.390 174.900 -0.159 0.000 1.162 78 G CA 0.593 45.614 45.100 -0.131 0.000 0.796 78 G HN 0.664 nan 8.290 nan 0.000 0.527 79 T N -2.398 112.040 114.554 -0.195 0.000 3.087 79 T HA 0.178 4.527 4.350 -0.001 0.000 0.283 79 T C 0.376 174.982 174.700 -0.157 0.000 0.956 79 T CA -0.409 61.529 62.100 -0.271 0.000 0.894 79 T CB 0.360 68.863 68.868 -0.609 0.000 1.160 79 T HN 0.268 nan 8.240 nan 0.000 0.532 80 E N 1.860 121.975 120.200 -0.140 0.000 2.366 80 E HA 0.385 4.734 4.350 -0.001 0.000 0.266 80 E C -0.772 175.674 176.600 -0.257 0.000 1.051 80 E CA -0.360 55.893 56.400 -0.245 0.000 0.884 80 E CB 1.195 30.654 29.700 -0.400 0.000 1.006 80 E HN 0.466 nan 8.360 nan 0.000 0.417 81 Q N 1.417 121.016 119.800 -0.335 0.000 2.375 81 Q HA 0.364 4.703 4.340 -0.001 0.000 0.271 81 Q C -1.399 174.340 176.000 -0.435 0.000 1.074 81 Q CA -0.785 54.859 55.803 -0.265 0.000 0.808 81 Q CB 1.886 30.560 28.738 -0.107 0.000 1.327 81 Q HN 0.500 nan 8.270 nan 0.000 0.441 82 Y N 0.444 120.682 120.300 -0.104 0.000 2.328 82 Y HA 0.535 5.084 4.550 -0.001 0.000 0.336 82 Y C -0.289 175.515 175.900 -0.160 0.000 0.960 82 Y CA -0.763 57.236 58.100 -0.168 0.000 1.134 82 Y CB 1.575 39.904 38.460 -0.219 0.000 1.166 82 Y HN 0.234 nan 8.280 nan 0.000 0.464 83 V N 2.312 122.188 119.914 -0.064 0.000 2.760 83 V HA 0.665 4.784 4.120 -0.001 0.000 0.309 83 V C 0.379 176.416 176.094 -0.096 0.000 1.077 83 V CA -1.169 61.089 62.300 -0.069 0.000 0.910 83 V CB 1.994 33.775 31.823 -0.069 0.000 1.008 83 V HN 0.954 nan 8.190 nan 0.000 0.424 84 G N 2.022 110.779 108.800 -0.072 0.000 2.594 84 G HA2 0.430 4.389 3.960 -0.001 0.000 0.243 84 G HA3 0.430 4.389 3.960 -0.001 0.000 0.243 84 G C -0.476 174.389 174.900 -0.058 0.000 1.229 84 G CA -0.236 44.832 45.100 -0.054 0.000 0.843 84 G HN 0.615 nan 8.290 nan 0.000 0.578 85 V N 1.778 121.674 119.914 -0.030 0.000 2.350 85 V HA 0.172 4.291 4.120 -0.001 0.000 0.276 85 V C 0.921 176.988 176.094 -0.044 0.000 1.028 85 V CA -0.200 62.073 62.300 -0.045 0.000 0.860 85 V CB 0.967 32.783 31.823 -0.013 0.000 0.990 85 V HN 1.007 nan 8.190 nan 0.000 0.453 86 Q N 3.928 123.672 119.800 -0.092 0.000 2.391 86 Q HA 0.242 4.581 4.340 -0.001 0.000 0.211 86 Q C 0.674 176.633 176.000 -0.068 0.000 0.908 86 Q CA 0.564 56.322 55.803 -0.075 0.000 0.920 86 Q CB 0.764 29.451 28.738 -0.084 0.000 1.056 86 Q HN 0.589 nan 8.270 nan 0.000 0.523 87 K N 0.655 120.992 120.400 -0.105 0.000 2.501 87 K HA 0.494 4.813 4.320 -0.001 0.000 0.252 87 K C -1.691 174.906 176.600 -0.006 0.000 0.934 87 K CA -0.681 55.578 56.287 -0.047 0.000 0.797 87 K CB 1.612 34.081 32.500 -0.052 0.000 1.270 87 K HN 0.140 nan 8.250 nan 0.000 0.431 88 I N 4.095 124.695 120.570 0.050 0.000 2.355 88 I HA 0.279 4.448 4.170 -0.001 0.000 0.288 88 I C -0.722 175.476 176.117 0.134 0.000 0.999 88 I CA -1.151 60.202 61.300 0.089 0.000 1.163 88 I CB 1.915 39.957 38.000 0.070 0.000 1.316 88 I HN 0.198 nan 8.210 nan 0.000 0.454 89 V N 7.241 127.272 119.914 0.195 0.000 2.275 89 V HA 0.199 4.318 4.120 -0.001 0.000 0.272 89 V C 0.304 176.583 176.094 0.307 0.000 1.028 89 V CA -0.751 61.688 62.300 0.231 0.000 0.810 89 V CB 1.312 33.262 31.823 0.211 0.000 1.043 89 V HN 0.556 nan 8.190 nan 0.000 0.453 90 V N 1.640 121.694 119.914 0.234 0.000 2.881 90 V HA 0.426 4.545 4.120 -0.001 0.000 0.303 90 V C 0.453 176.688 176.094 0.235 0.000 1.070 90 V CA -0.572 61.845 62.300 0.194 0.000 1.074 90 V CB 0.532 32.434 31.823 0.132 0.000 1.012 90 V HN 0.861 nan 8.190 nan 0.000 0.482 91 H N 5.873 124.894 119.070 -0.082 0.000 3.034 91 H HA 0.200 4.755 4.556 -0.001 0.000 0.324 91 H C -1.486 173.830 175.328 -0.021 0.000 1.015 91 H CA -0.374 55.471 56.048 -0.339 0.000 1.429 91 H CB 1.235 30.634 29.762 -0.605 0.000 1.429 91 H HN 0.599 nan 8.280 nan 0.000 0.585 92 P HA -0.227 nan 4.420 nan 0.000 0.218 92 P C 0.477 177.901 177.300 0.206 0.000 1.148 92 P CA 1.372 64.444 63.100 -0.046 0.000 0.822 92 P CB 0.176 31.785 31.700 -0.152 0.000 0.784 93 Y N -2.104 118.209 120.300 0.022 0.000 2.529 93 Y HA 0.070 4.620 4.550 -0.001 0.000 0.290 93 Y C 1.317 177.182 175.900 -0.058 0.000 1.177 93 Y CA -1.559 56.413 58.100 -0.212 0.000 1.305 93 Y CB -1.202 36.685 38.460 -0.956 0.000 1.047 93 Y HN 0.106 nan 8.280 nan 0.000 0.522 94 W N 2.990 124.378 121.300 0.146 0.000 2.264 94 W HA 0.035 4.695 4.660 -0.002 0.000 0.331 94 W C -0.439 176.126 176.519 0.075 0.000 1.364 94 W CA 0.181 57.605 57.345 0.131 0.000 1.253 94 W CB 0.532 30.059 29.460 0.113 0.000 1.215 94 W HN 0.045 nan 8.180 nan 0.000 0.561 95 N N 4.436 122.718 118.700 -0.696 0.000 2.524 95 N HA 0.049 4.788 4.740 -0.001 0.000 0.261 95 N C 0.635 175.367 175.510 -1.297 0.000 0.998 95 N CA -0.140 52.434 53.050 -0.795 0.000 0.915 95 N CB 1.476 39.728 38.487 -0.391 0.000 1.187 95 N HN 0.463 nan 8.380 nan 0.000 0.507 96 T N 1.322 115.169 114.554 -1.179 0.000 2.897 96 T HA -0.100 4.250 4.350 -0.001 0.000 0.271 96 T C 0.396 174.861 174.700 -0.392 0.000 1.084 96 T CA 1.388 63.057 62.100 -0.718 0.000 1.123 96 T CB -0.029 68.753 68.868 -0.143 0.000 0.865 96 T HN 0.461 nan 8.240 nan 0.000 0.496 97 D N 0.719 120.920 120.400 -0.330 0.000 2.363 97 D HA 0.133 4.773 4.640 -0.001 0.000 0.226 97 D C 0.737 176.902 176.300 -0.225 0.000 1.020 97 D CA 0.432 54.301 54.000 -0.218 0.000 0.892 97 D CB 0.131 40.834 40.800 -0.162 0.000 0.900 97 D HN 0.487 nan 8.370 nan 0.000 0.531 98 D N -2.102 118.106 120.400 -0.319 0.000 3.225 98 D HA 0.561 5.200 4.640 -0.001 0.000 0.294 98 D C 0.180 176.317 176.300 -0.272 0.000 1.306 98 D CA 0.449 54.299 54.000 -0.250 0.000 1.019 98 D CB 0.792 41.480 40.800 -0.186 0.000 1.344 98 D HN -0.158 nan 8.370 nan 0.000 0.615 99 A N -1.484 121.328 122.820 -0.013 0.000 3.624 99 A HA 0.317 4.637 4.320 -0.001 0.000 0.225 99 A C 1.441 179.035 177.584 0.016 0.000 0.899 99 A CA 1.287 53.345 52.037 0.034 0.000 1.848 99 A CB -2.246 16.792 19.000 0.065 0.000 0.804 99 A HN 1.968 nan 8.150 nan 0.000 0.720 100 G N -2.945 105.890 108.800 0.059 0.000 2.447 100 G HA2 0.333 4.292 3.960 -0.001 0.000 0.220 100 G HA3 0.333 4.292 3.960 -0.001 0.000 0.220 100 G C 0.303 175.257 174.900 0.091 0.000 1.261 100 G CA 0.556 45.600 45.100 -0.092 0.000 1.000 100 G HN 1.861 nan 8.290 nan 0.000 0.515 101 Y N -1.749 118.599 120.300 0.080 0.000 4.668 101 Y HA -0.166 4.384 4.550 -0.001 0.000 0.234 101 Y C 0.878 176.691 175.900 -0.144 0.000 1.056 101 Y CA 0.863 58.867 58.100 -0.159 0.000 2.025 101 Y CB -1.801 36.629 38.460 -0.050 0.000 1.613 101 Y HN 0.711 nan 8.280 nan 0.000 0.653 102 D N 1.681 122.047 120.400 -0.056 0.000 2.545 102 D HA 0.453 5.093 4.640 -0.001 0.000 0.227 102 D C -0.058 175.960 176.300 -0.471 0.000 1.150 102 D CA 0.493 54.254 54.000 -0.399 0.000 1.046 102 D CB -0.412 40.291 40.800 -0.161 0.000 1.098 102 D HN 0.468 nan 8.370 nan 0.000 0.502 103 I N 0.636 120.895 120.570 -0.518 0.000 2.787 103 I HA 0.623 4.793 4.170 -0.001 0.000 0.294 103 I C -1.969 174.009 176.117 -0.232 0.000 1.365 103 I CA -0.531 60.532 61.300 -0.396 0.000 1.029 103 I CB 1.739 39.422 38.000 -0.527 0.000 1.313 103 I HN 0.188 nan 8.210 nan 0.000 0.431 104 A N 7.244 130.035 122.820 -0.049 0.000 2.549 104 A HA 0.822 5.142 4.320 -0.001 0.000 0.297 104 A C -2.059 175.650 177.584 0.208 0.000 1.061 104 A CA -0.538 51.569 52.037 0.117 0.000 0.690 104 A CB 1.640 20.619 19.000 -0.035 0.000 1.287 104 A HN 0.615 nan 8.150 nan 0.000 0.402 105 L N 1.836 123.237 121.223 0.298 0.000 2.329 105 L HA 0.583 4.923 4.340 -0.001 0.000 0.279 105 L C -0.867 176.208 176.870 0.342 0.000 1.014 105 L CA -0.483 54.534 54.840 0.295 0.000 0.814 105 L CB 1.622 43.790 42.059 0.182 0.000 1.257 105 L HN 0.578 nan 8.230 nan 0.000 0.424 106 L N 3.467 124.866 121.223 0.292 0.000 2.280 106 L HA 0.523 4.862 4.340 -0.001 0.000 0.287 106 L C 0.072 176.844 176.870 -0.163 0.000 1.023 106 L CA -0.524 54.372 54.840 0.094 0.000 0.819 106 L CB 1.507 43.583 42.059 0.029 0.000 1.212 106 L HN 0.592 nan 8.230 nan 0.000 0.420 107 R N 3.499 123.664 120.500 -0.558 0.000 2.316 107 R HA 0.418 4.758 4.340 -0.001 0.000 0.314 107 R C -0.588 175.412 176.300 -0.500 0.000 1.069 107 R CA -0.428 55.060 56.100 -1.020 0.000 0.959 107 R CB 0.503 30.108 30.300 -1.158 0.000 0.987 107 R HN 0.553 nan 8.270 nan 0.000 0.446 108 L N 3.422 124.370 121.223 -0.458 0.000 2.453 108 L HA 0.222 4.561 4.340 -0.001 0.000 0.261 108 L C 1.544 178.284 176.870 -0.217 0.000 1.179 108 L CA -0.239 54.450 54.840 -0.252 0.000 0.813 108 L CB 0.969 42.921 42.059 -0.178 0.000 1.110 108 L HN 0.758 nan 8.230 nan 0.000 0.466 109 A N 1.359 124.097 122.820 -0.136 0.000 1.969 109 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 109 A C 0.716 178.250 177.584 -0.083 0.000 1.169 109 A CA 1.017 52.995 52.037 -0.098 0.000 0.635 109 A CB -0.171 18.792 19.000 -0.061 0.000 0.810 109 A HN 0.769 nan 8.150 nan 0.000 0.445 110 Q N -0.408 119.342 119.800 -0.082 0.000 2.416 110 Q HA 0.495 4.835 4.340 -0.001 0.000 0.281 110 Q C -1.032 174.929 176.000 -0.065 0.000 1.067 110 Q CA -0.456 55.310 55.803 -0.062 0.000 0.809 110 Q CB 0.971 29.686 28.738 -0.039 0.000 1.418 110 Q HN 0.261 nan 8.270 nan 0.000 0.411 111 S N -0.011 115.661 115.700 -0.047 0.000 2.565 111 S HA 0.484 4.953 4.470 -0.001 0.000 0.274 111 S C 0.818 175.406 174.600 -0.019 0.000 1.309 111 S CA -0.542 57.637 58.200 -0.035 0.000 1.043 111 S CB 0.694 63.885 63.200 -0.016 0.000 0.939 111 S HN 0.604 nan 8.310 nan 0.000 0.504 112 V N 0.651 120.557 119.914 -0.013 0.000 3.003 112 V HA 0.472 4.591 4.120 -0.001 0.000 0.305 112 V C 0.428 176.528 176.094 0.009 0.000 1.078 112 V CA -0.711 61.586 62.300 -0.004 0.000 1.083 112 V CB 0.261 32.082 31.823 -0.002 0.000 1.039 112 V HN 0.882 nan 8.190 nan 0.000 0.481 113 T N 4.522 119.084 114.554 0.013 0.000 2.743 113 T HA 0.527 4.877 4.350 -0.001 0.000 0.293 113 T C -0.283 174.436 174.700 0.032 0.000 0.945 113 T CA -0.139 61.974 62.100 0.021 0.000 1.030 113 T CB 0.633 69.514 68.868 0.021 0.000 0.912 113 T HN 0.479 nan 8.240 nan 0.000 0.483 114 L N 5.123 126.365 121.223 0.031 0.000 2.417 114 L HA 0.487 4.827 4.340 -0.001 0.000 0.268 114 L C 0.577 177.467 176.870 0.034 0.000 1.158 114 L CA 0.242 55.103 54.840 0.035 0.000 0.819 114 L CB 0.451 42.528 42.059 0.029 0.000 1.112 114 L HN 0.884 nan 8.230 nan 0.000 0.458 115 N N -1.799 116.923 118.700 0.036 0.000 3.378 115 N HA 0.180 4.919 4.740 -0.001 0.000 0.294 115 N C 0.163 175.641 175.510 -0.053 0.000 1.544 115 N CA -0.123 52.940 53.050 0.022 0.000 0.872 115 N CB 0.224 38.763 38.487 0.086 0.000 1.670 115 N HN 0.219 nan 8.380 nan 0.000 0.551 116 S N -1.924 113.673 115.700 -0.172 0.000 2.507 116 S HA -0.085 4.384 4.470 -0.001 0.000 0.235 116 S C 0.526 174.807 174.600 -0.532 0.000 0.988 116 S CA 0.682 58.654 58.200 -0.380 0.000 0.944 116 S CB -0.841 62.053 63.200 -0.510 0.000 0.762 116 S HN 0.553 nan 8.310 nan 0.000 0.526 117 Y N 0.576 120.870 120.300 -0.010 0.000 2.497 117 Y HA 0.546 5.095 4.550 -0.001 0.000 0.265 117 Y C 0.800 176.716 175.900 0.027 0.000 1.111 117 Y CA -0.189 57.914 58.100 0.005 0.000 1.288 117 Y CB 0.532 38.996 38.460 0.008 0.000 1.082 117 Y HN 0.285 nan 8.280 nan 0.000 0.536 118 V N 1.563 121.555 119.914 0.131 0.000 2.567 118 V HA 0.527 4.646 4.120 -0.001 0.000 0.298 118 V C -1.588 174.544 176.094 0.064 0.000 1.047 118 V CA -0.345 62.017 62.300 0.104 0.000 0.880 118 V CB 1.419 33.305 31.823 0.105 0.000 1.009 118 V HN -0.005 nan 8.190 nan 0.000 0.429 119 Q N 5.071 124.913 119.800 0.070 0.000 2.416 119 Q HA 0.548 4.887 4.340 -0.001 0.000 0.281 119 Q C -1.036 175.013 176.000 0.083 0.000 1.067 119 Q CA -0.711 55.127 55.803 0.059 0.000 0.809 119 Q CB 2.816 31.577 28.738 0.038 0.000 1.418 119 Q HN 0.824 nan 8.270 nan 0.000 0.411 120 L N 1.089 122.357 121.223 0.075 0.000 2.455 120 L HA 0.273 4.612 4.340 -0.001 0.000 0.272 120 L C 1.088 178.022 176.870 0.107 0.000 1.174 120 L CA -0.180 54.713 54.840 0.089 0.000 0.869 120 L CB -0.004 42.100 42.059 0.074 0.000 1.130 120 L HN 0.654 nan 8.230 nan 0.000 0.474 121 G N 2.439 111.314 108.800 0.125 0.000 2.398 121 G HA2 0.325 4.284 3.960 -0.001 0.000 0.246 121 G HA3 0.325 4.284 3.960 -0.001 0.000 0.246 121 G C -0.156 174.816 174.900 0.119 0.000 1.289 121 G CA -0.389 44.800 45.100 0.148 0.000 0.869 121 G HN 0.541 nan 8.290 nan 0.000 0.543 122 V N 4.138 124.135 119.914 0.138 0.000 2.498 122 V HA 0.568 4.688 4.120 -0.001 0.000 0.279 122 V C 0.183 176.324 176.094 0.079 0.000 1.048 122 V CA -0.911 61.450 62.300 0.102 0.000 0.967 122 V CB 0.599 32.483 31.823 0.102 0.000 0.988 122 V HN 0.516 nan 8.190 nan 0.000 0.473 123 L N 7.903 129.147 121.223 0.036 0.000 2.375 123 L HA 0.525 4.864 4.340 -0.001 0.000 0.271 123 L C -1.728 175.113 176.870 -0.048 0.000 1.107 123 L CA -1.790 53.043 54.840 -0.013 0.000 0.806 123 L CB 1.455 43.507 42.059 -0.010 0.000 1.146 123 L HN 0.574 nan 8.230 nan 0.000 0.447 124 P HA 0.125 nan 4.420 nan 0.000 0.272 124 P C -0.792 176.453 177.300 -0.093 0.000 1.230 124 P CA -0.423 62.556 63.100 -0.201 0.000 0.788 124 P CB 0.553 31.904 31.700 -0.582 0.000 0.949 125 R N 0.647 121.121 120.500 -0.042 0.000 2.537 125 R HA 0.324 4.664 4.340 -0.001 0.000 0.280 125 R C 0.493 176.774 176.300 -0.033 0.000 1.058 125 R CA -0.289 55.797 56.100 -0.024 0.000 1.057 125 R CB 0.079 30.377 30.300 -0.003 0.000 0.973 125 R HN 0.581 nan 8.270 nan 0.000 0.438 126 A N 2.108 124.912 122.820 -0.026 0.000 2.600 126 A HA 0.192 4.511 4.320 -0.001 0.000 0.244 126 A C 1.473 179.038 177.584 -0.031 0.000 1.016 126 A CA 1.063 53.083 52.037 -0.028 0.000 0.778 126 A CB -0.585 18.403 19.000 -0.021 0.000 0.920 126 A HN 0.996 nan 8.150 nan 0.000 0.513 127 G N 1.987 110.761 108.800 -0.043 0.000 2.253 127 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.251 127 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.251 127 G C 0.578 175.465 174.900 -0.022 0.000 0.998 127 G CA 0.569 45.645 45.100 -0.040 0.000 0.621 127 G HN 1.434 nan 8.290 nan 0.000 0.524 128 T N 2.842 117.393 114.554 -0.005 0.000 2.871 128 T HA 0.412 4.762 4.350 -0.001 0.000 0.296 128 T C 0.445 175.180 174.700 0.057 0.000 0.998 128 T CA 0.545 62.667 62.100 0.037 0.000 1.162 128 T CB 0.734 69.649 68.868 0.078 0.000 0.947 128 T HN 0.295 nan 8.240 nan 0.000 0.536 129 I N 4.331 124.928 120.570 0.045 0.000 2.406 129 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 129 I C 0.368 176.504 176.117 0.031 0.000 0.999 129 I CA -0.782 60.541 61.300 0.039 0.000 1.124 129 I CB 1.460 39.464 38.000 0.007 0.000 1.289 129 I HN 0.494 nan 8.210 nan 0.000 0.441 130 L N 4.495 125.728 121.223 0.017 0.000 2.439 130 L HA 0.354 4.694 4.340 -0.001 0.000 0.269 130 L C 1.054 177.905 176.870 -0.032 0.000 1.179 130 L CA -0.322 54.493 54.840 -0.041 0.000 0.828 130 L CB 0.804 42.794 42.059 -0.116 0.000 1.106 130 L HN 0.710 nan 8.230 nan 0.000 0.467 131 A N 2.693 125.490 122.820 -0.038 0.000 2.466 131 A HA 0.022 4.341 4.320 -0.001 0.000 0.238 131 A C 0.204 177.765 177.584 -0.038 0.000 1.074 131 A CA -0.245 51.774 52.037 -0.030 0.000 0.774 131 A CB -0.088 18.896 19.000 -0.026 0.000 1.015 131 A HN 0.804 nan 8.150 nan 0.000 0.498 132 N N 0.478 119.161 118.700 -0.029 0.000 2.395 132 N HA -0.047 4.693 4.740 -0.001 0.000 0.246 132 N C 0.595 176.083 175.510 -0.037 0.000 1.246 132 N CA 1.346 54.375 53.050 -0.035 0.000 0.879 132 N CB -0.020 38.448 38.487 -0.031 0.000 1.098 132 N HN 0.748 nan 8.380 nan 0.000 0.444 133 N N 0.007 118.680 118.700 -0.045 0.000 2.714 133 N HA -0.225 4.514 4.740 -0.001 0.000 0.250 133 N C -1.276 174.202 175.510 -0.054 0.000 1.117 133 N CA 0.946 53.968 53.050 -0.046 0.000 0.719 133 N CB -1.145 37.333 38.487 -0.014 0.000 1.081 133 N HN 0.436 nan 8.380 nan 0.000 0.557 134 S N 0.937 116.589 115.700 -0.081 0.000 2.562 134 S HA 0.250 4.719 4.470 -0.001 0.000 0.281 134 S C -2.222 172.312 174.600 -0.111 0.000 1.333 134 S CA -0.649 57.499 58.200 -0.087 0.000 1.052 134 S CB 0.958 64.083 63.200 -0.125 0.000 0.884 134 S HN 0.183 nan 8.310 nan 0.000 0.506 135 P HA 0.290 nan 4.420 nan 0.000 0.275 135 P C -1.004 176.300 177.300 0.008 0.000 1.276 135 P CA -0.168 62.958 63.100 0.042 0.000 0.782 135 P CB -0.238 31.584 31.700 0.203 0.000 0.851 136 c N 4.102 122.575 118.600 -0.211 0.000 2.994 136 c HA 0.572 5.141 4.570 -0.001 0.000 0.304 136 c C -0.743 173.133 174.090 -0.356 0.000 1.273 136 c CA -0.487 55.759 56.329 -0.138 0.000 1.537 136 c CB 1.420 43.790 42.510 -0.233 0.000 2.001 136 c HN 0.480 nan 8.230 nan 0.000 0.471 137 Y N 0.941 121.236 120.300 -0.009 0.000 2.376 137 Y HA 0.652 5.201 4.550 -0.001 0.000 0.340 137 Y C 0.102 175.887 175.900 -0.191 0.000 0.965 137 Y CA -0.510 57.536 58.100 -0.091 0.000 1.078 137 Y CB 1.298 39.624 38.460 -0.222 0.000 1.193 137 Y HN 0.638 nan 8.280 nan 0.000 0.452 138 I N 3.497 124.052 120.570 -0.023 0.000 2.488 138 I HA 0.539 4.708 4.170 -0.001 0.000 0.299 138 I C -0.466 175.587 176.117 -0.107 0.000 0.984 138 I CA -0.201 61.073 61.300 -0.045 0.000 1.250 138 I CB 1.088 39.132 38.000 0.074 0.000 1.389 138 I HN 0.786 nan 8.210 nan 0.000 0.488 139 T N 2.628 117.083 114.554 -0.165 0.000 2.907 139 T HA 0.932 5.282 4.350 -0.001 0.000 0.292 139 T C -0.370 174.220 174.700 -0.184 0.000 1.043 139 T CA -0.578 61.372 62.100 -0.250 0.000 1.003 139 T CB 1.899 70.519 68.868 -0.412 0.000 1.084 139 T HN 1.077 nan 8.240 nan 0.000 0.483 140 G N -0.158 108.464 108.800 -0.296 0.000 2.328 140 G HA2 0.320 4.279 3.960 -0.001 0.000 0.299 140 G HA3 0.320 4.279 3.960 -0.001 0.000 0.299 140 G C -0.948 173.753 174.900 -0.333 0.000 1.435 140 G CA -0.897 44.051 45.100 -0.253 0.000 0.865 140 G HN 0.694 nan 8.290 nan 0.000 0.601 141 W N 1.052 122.309 121.300 -0.071 0.000 3.330 141 W HA 0.354 5.013 4.660 -0.001 0.000 0.348 141 W C 1.177 177.638 176.519 -0.097 0.000 1.205 141 W CA 0.057 57.296 57.345 -0.175 0.000 1.841 141 W CB 0.595 29.780 29.460 -0.458 0.000 1.084 141 W HN 0.795 nan 8.180 nan 0.000 0.665 142 G N 0.854 109.767 108.800 0.188 0.000 2.553 142 G HA2 0.337 4.296 3.960 -0.001 0.000 0.278 142 G HA3 0.337 4.296 3.960 -0.001 0.000 0.278 142 G C 0.041 175.015 174.900 0.123 0.000 1.349 142 G CA -0.808 44.403 45.100 0.185 0.000 1.037 142 G HN -0.072 nan 8.290 nan 0.000 0.508 143 L N 0.183 121.475 121.223 0.114 0.000 2.615 143 L HA -0.014 4.325 4.340 -0.001 0.000 0.284 143 L C 2.067 178.977 176.870 0.067 0.000 1.237 143 L CA 0.593 55.485 54.840 0.086 0.000 0.905 143 L CB 0.397 42.503 42.059 0.079 0.000 1.149 143 L HN 0.796 nan 8.230 nan 0.000 0.499 144 T N -0.381 114.208 114.554 0.059 0.000 3.081 144 T HA 0.146 4.495 4.350 -0.001 0.000 0.250 144 T C 0.795 175.522 174.700 0.044 0.000 1.100 144 T CA -0.075 62.053 62.100 0.048 0.000 1.038 144 T CB 0.252 69.147 68.868 0.044 0.000 0.962 144 T HN 0.558 nan 8.240 nan 0.000 0.516 148 N N 0.106 118.828 118.700 0.037 0.000 2.800 148 N HA -0.161 4.578 4.740 -0.001 0.000 0.250 148 N C 0.690 176.223 175.510 0.038 0.000 1.078 148 N CA 1.585 54.656 53.050 0.036 0.000 0.804 148 N CB -0.951 37.553 38.487 0.028 0.000 1.135 148 N HN 0.905 nan 8.380 nan 0.000 0.565 149 G N -0.079 108.747 108.800 0.043 0.000 2.975 149 G HA2 0.452 4.411 3.960 -0.001 0.000 0.159 149 G HA3 0.452 4.411 3.960 -0.001 0.000 0.159 149 G C 0.129 175.060 174.900 0.052 0.000 1.525 149 G CA 0.341 45.467 45.100 0.044 0.000 1.075 149 G HN 0.362 nan 8.290 nan 0.000 0.574 150 Q N -1.216 118.616 119.800 0.054 0.000 2.458 150 Q HA 0.620 4.959 4.340 -0.001 0.000 0.282 150 Q C -0.872 175.172 176.000 0.074 0.000 1.106 150 Q CA -0.923 54.917 55.803 0.063 0.000 0.814 150 Q CB 1.770 30.541 28.738 0.054 0.000 1.425 150 Q HN 0.343 nan 8.270 nan 0.000 0.437 151 L N 1.417 122.692 121.223 0.087 0.000 2.483 151 L HA 0.306 4.646 4.340 -0.001 0.000 0.276 151 L C 0.377 177.300 176.870 0.089 0.000 1.213 151 L CA -0.299 54.602 54.840 0.101 0.000 0.843 151 L CB 0.466 42.589 42.059 0.107 0.000 1.107 151 L HN 0.853 nan 8.230 nan 0.000 0.487 152 A N 2.677 125.559 122.820 0.102 0.000 2.440 152 A HA 0.133 4.453 4.320 -0.001 0.000 0.251 152 A C 0.977 178.650 177.584 0.148 0.000 1.089 152 A CA -0.333 51.764 52.037 0.101 0.000 0.779 152 A CB 0.464 19.506 19.000 0.070 0.000 1.022 152 A HN 0.897 nan 8.150 nan 0.000 0.492 153 Q N 1.767 121.632 119.800 0.109 0.000 2.245 153 Q HA -0.031 4.308 4.340 -0.001 0.000 0.201 153 Q C 0.507 176.619 176.000 0.187 0.000 0.955 153 Q CA 1.351 57.223 55.803 0.113 0.000 0.870 153 Q CB -0.477 28.297 28.738 0.061 0.000 0.945 153 Q HN 0.741 nan 8.270 nan 0.000 0.461 154 T N -1.004 113.618 114.554 0.114 0.000 2.925 154 T HA 0.485 4.834 4.350 -0.001 0.000 0.285 154 T C -0.254 174.317 174.700 -0.215 0.000 1.021 154 T CA -1.096 60.980 62.100 -0.040 0.000 1.042 154 T CB 1.745 70.538 68.868 -0.126 0.000 1.037 154 T HN 0.179 nan 8.240 nan 0.000 0.481 155 L N 2.854 123.743 121.223 -0.557 0.000 2.584 155 L HA 0.192 4.532 4.340 -0.001 0.000 0.272 155 L C 0.131 176.782 176.870 -0.365 0.000 1.195 155 L CA 0.688 55.029 54.840 -0.832 0.000 0.920 155 L CB -0.105 41.489 42.059 -0.775 0.000 1.173 155 L HN 0.614 nan 8.230 nan 0.000 0.489 156 Q N 4.849 124.448 119.800 -0.335 0.000 2.215 156 Q HA 0.434 4.774 4.340 -0.001 0.000 0.256 156 Q C -0.906 175.023 176.000 -0.118 0.000 0.972 156 Q CA -0.522 55.198 55.803 -0.139 0.000 0.889 156 Q CB 1.816 30.506 28.738 -0.080 0.000 1.281 156 Q HN 0.748 nan 8.270 nan 0.000 0.456 157 Q N -0.883 118.912 119.800 -0.009 0.000 2.397 157 Q HA 0.877 5.217 4.340 -0.001 0.000 0.275 157 Q C -1.689 174.401 176.000 0.150 0.000 1.090 157 Q CA -1.148 54.678 55.803 0.038 0.000 0.809 157 Q CB 2.264 31.056 28.738 0.091 0.000 1.362 157 Q HN 0.539 nan 8.270 nan 0.000 0.431 158 A N 1.665 124.603 122.820 0.198 0.000 2.486 158 A HA 0.445 4.764 4.320 -0.001 0.000 0.300 158 A C -2.013 175.700 177.584 0.216 0.000 1.048 158 A CA -0.715 51.459 52.037 0.228 0.000 0.696 158 A CB 1.213 20.284 19.000 0.118 0.000 1.278 158 A HN 0.787 nan 8.150 nan 0.000 0.405 159 Y N 2.548 122.842 120.300 -0.010 0.000 2.650 159 Y HA 0.407 4.956 4.550 -0.001 0.000 0.342 159 Y C -0.514 175.266 175.900 -0.199 0.000 1.110 159 Y CA 0.478 58.355 58.100 -0.371 0.000 1.438 159 Y CB 0.108 38.414 38.460 -0.256 0.000 1.181 159 Y HN 0.492 nan 8.280 nan 0.000 0.526 160 L N 10.368 131.228 121.223 -0.605 0.000 2.433 160 L HA 0.334 4.673 4.340 -0.001 0.000 0.256 160 L C -2.305 174.231 176.870 -0.557 0.000 1.063 160 L CA -2.155 52.423 54.840 -0.437 0.000 0.922 160 L CB 1.195 43.143 42.059 -0.185 0.000 1.238 160 L HN 0.543 nan 8.230 nan 0.000 0.466 161 P HA 0.047 nan 4.420 nan 0.000 0.268 161 P C 0.086 177.246 177.300 -0.233 0.000 1.205 161 P CA -0.065 62.756 63.100 -0.464 0.000 0.771 161 P CB 0.615 32.084 31.700 -0.385 0.000 0.858 162 T N -0.594 113.846 114.554 -0.189 0.000 2.900 162 T HA 0.234 4.583 4.350 -0.001 0.000 0.307 162 T C 0.203 174.865 174.700 -0.063 0.000 1.065 162 T CA -0.576 61.454 62.100 -0.117 0.000 1.105 162 T CB 0.553 69.354 68.868 -0.112 0.000 0.979 162 T HN 0.332 nan 8.240 nan 0.000 0.544 163 V N 2.922 122.822 119.914 -0.024 0.000 2.444 163 V HA 0.466 4.585 4.120 -0.001 0.000 0.294 163 V C -0.457 175.615 176.094 -0.036 0.000 1.022 163 V CA -0.986 61.297 62.300 -0.027 0.000 0.850 163 V CB 0.834 32.659 31.823 0.002 0.000 0.992 163 V HN 1.171 nan 8.190 nan 0.000 0.426 164 D N 4.341 124.709 120.400 -0.054 0.000 2.368 164 D HA -0.020 4.620 4.640 -0.001 0.000 0.240 164 D C 0.916 177.209 176.300 -0.011 0.000 1.169 164 D CA 0.203 54.195 54.000 -0.014 0.000 0.906 164 D CB 0.358 41.154 40.800 -0.007 0.000 1.187 164 D HN 0.595 nan 8.370 nan 0.000 0.435 165 Y N 1.511 121.783 120.300 -0.047 0.000 2.062 165 Y HA -0.345 4.205 4.550 -0.001 0.000 0.276 165 Y C 2.521 178.396 175.900 -0.042 0.000 1.189 165 Y CA 3.048 61.126 58.100 -0.036 0.000 1.130 165 Y CB -0.829 37.616 38.460 -0.026 0.000 0.959 165 Y HN 0.533 nan 8.280 nan 0.000 0.499 166 A N 0.144 122.901 122.820 -0.105 0.000 1.917 166 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 166 A C 2.318 179.744 177.584 -0.263 0.000 1.182 166 A CA 2.430 54.356 52.037 -0.185 0.000 0.633 166 A CB -1.177 17.793 19.000 -0.050 0.000 0.819 166 A HN 0.614 nan 8.150 nan 0.000 0.448 167 I N -1.702 118.704 120.570 -0.275 0.000 2.480 167 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 167 I C 2.587 178.354 176.117 -0.582 0.000 1.124 167 I CA 0.730 61.772 61.300 -0.432 0.000 1.444 167 I CB -0.494 37.210 38.000 -0.494 0.000 1.098 167 I HN 0.486 nan 8.210 nan 0.000 0.428 168 c N 1.226 119.585 118.600 -0.401 0.000 2.425 168 c HA -0.091 4.478 4.570 -0.001 0.000 0.277 168 c C 2.371 176.442 174.090 -0.032 0.000 1.280 168 c CA 1.262 57.493 56.329 -0.164 0.000 1.744 168 c CB -1.013 41.483 42.510 -0.024 0.000 1.989 168 c HN 0.573 nan 8.230 nan 0.000 0.491 169 S N 0.523 116.053 115.700 -0.282 0.000 4.183 169 S HA 0.170 4.640 4.470 -0.001 0.000 0.195 169 S C 0.590 175.123 174.600 -0.111 0.000 1.421 169 S CA 0.435 58.493 58.200 -0.235 0.000 0.920 169 S CB -0.216 62.615 63.200 -0.615 0.000 1.525 169 S HN 0.704 nan 8.310 nan 0.000 0.447 170 S N 1.151 116.889 115.700 0.063 0.000 2.685 170 S HA 0.210 4.679 4.470 -0.001 0.000 0.240 170 S C 0.738 175.375 174.600 0.061 0.000 0.967 170 S CA -0.738 57.498 58.200 0.059 0.000 1.009 170 S CB -1.070 62.150 63.200 0.033 0.000 0.776 170 S HN 0.594 nan 8.310 nan 0.000 0.467 171 Y N 0.808 121.067 120.300 -0.068 0.000 1.341 171 Y HA -0.374 4.176 4.550 -0.001 0.000 0.088 171 Y C 1.550 177.362 175.900 -0.146 0.000 0.622 171 Y CA 2.395 60.434 58.100 -0.101 0.000 0.307 171 Y CB -1.088 37.384 38.460 0.019 0.000 0.531 171 Y HN 0.504 nan 8.280 nan 0.000 0.797 172 W N 0.016 121.440 121.300 0.208 0.000 3.114 172 W HA 0.364 5.023 4.660 -0.001 0.000 0.279 172 W C 1.472 178.042 176.519 0.085 0.000 1.277 172 W CA 0.923 58.347 57.345 0.131 0.000 1.630 172 W CB -0.038 29.512 29.460 0.150 0.000 1.087 172 W HN 0.779 nan 8.180 nan 0.000 0.637 173 G N 0.979 109.938 108.800 0.265 0.000 2.575 173 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.267 173 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.267 173 G C 0.973 175.967 174.900 0.156 0.000 1.264 173 G CA 0.599 45.796 45.100 0.162 0.000 0.935 173 G HN 0.300 nan 8.290 nan 0.000 0.568 174 S N -0.831 114.943 115.700 0.124 0.000 2.547 174 S HA -0.001 4.468 4.470 -0.001 0.000 0.235 174 S C 2.091 176.773 174.600 0.136 0.000 0.980 174 S CA 1.953 60.223 58.200 0.117 0.000 0.941 174 S CB -0.317 62.934 63.200 0.085 0.000 0.763 174 S HN 0.949 nan 8.310 nan 0.000 0.532 175 T N 2.434 117.100 114.554 0.187 0.000 2.720 175 T HA -0.056 4.294 4.350 -0.001 0.000 0.268 175 T C 1.061 175.857 174.700 0.161 0.000 1.037 175 T CA 1.304 63.512 62.100 0.179 0.000 1.144 175 T CB -0.643 68.429 68.868 0.339 0.000 0.864 175 T HN 0.618 nan 8.240 nan 0.000 0.444 176 V N -0.105 119.919 119.914 0.183 0.000 2.686 176 V HA 0.601 4.721 4.120 -0.001 0.000 0.295 176 V C -0.295 175.933 176.094 0.223 0.000 1.057 176 V CA -1.187 61.197 62.300 0.139 0.000 1.012 176 V CB 1.235 33.078 31.823 0.033 0.000 1.006 176 V HN -0.065 nan 8.190 nan 0.000 0.477 177 K N 3.006 123.524 120.400 0.198 0.000 2.238 177 K HA 0.390 4.710 4.320 -0.001 0.000 0.239 177 K C 0.580 177.230 176.600 0.083 0.000 0.987 177 K CA -0.755 55.633 56.287 0.169 0.000 0.857 177 K CB 1.133 33.647 32.500 0.023 0.000 1.154 177 K HN 0.769 nan 8.250 nan 0.000 0.439 178 N N 0.451 118.981 118.700 -0.283 0.000 2.443 178 N HA -0.154 4.585 4.740 -0.001 0.000 0.184 178 N C 0.747 176.117 175.510 -0.234 0.000 1.037 178 N CA 1.279 54.005 53.050 -0.540 0.000 0.896 178 N CB 0.118 38.191 38.487 -0.689 0.000 0.959 178 N HN 0.531 nan 8.380 nan 0.000 0.442 179 S N -1.239 114.364 115.700 -0.161 0.000 2.701 179 S HA 0.208 4.677 4.470 -0.001 0.000 0.220 179 S C 0.364 174.954 174.600 -0.017 0.000 0.954 179 S CA -0.245 57.881 58.200 -0.123 0.000 0.936 179 S CB -0.288 62.798 63.200 -0.191 0.000 0.777 179 S HN 0.156 nan 8.310 nan 0.000 0.518 180 M N 0.935 120.533 119.600 -0.004 0.000 2.644 180 M HA 0.538 5.017 4.480 -0.001 0.000 0.304 180 M C -1.326 175.002 176.300 0.047 0.000 1.215 180 M CA -0.821 54.492 55.300 0.022 0.000 0.871 180 M CB 2.538 35.128 32.600 -0.017 0.000 1.740 180 M HN -0.133 nan 8.290 nan 0.000 0.464 181 V N 0.714 120.672 119.914 0.074 0.000 2.513 181 V HA 0.429 4.548 4.120 -0.001 0.000 0.299 181 V C -0.636 175.541 176.094 0.138 0.000 1.035 181 V CA -0.795 61.556 62.300 0.084 0.000 0.889 181 V CB 1.669 33.514 31.823 0.037 0.000 0.988 181 V HN 0.958 nan 8.190 nan 0.000 0.440 182 c N 3.650 122.305 118.600 0.091 0.000 2.365 182 c HA 0.951 5.520 4.570 -0.001 0.000 0.351 182 c C 0.534 174.701 174.090 0.128 0.000 1.240 182 c CA -0.443 55.961 56.329 0.123 0.000 2.062 182 c CB 0.376 42.950 42.510 0.106 0.000 2.387 182 c HN 1.082 nan 8.230 nan 0.000 0.537 183 A N 2.083 125.036 122.820 0.221 0.000 2.574 183 A HA 0.905 5.224 4.320 -0.001 0.000 0.297 183 A C 0.043 177.704 177.584 0.127 0.000 1.062 183 A CA 0.465 52.562 52.037 0.100 0.000 0.686 183 A CB 0.789 19.755 19.000 -0.057 0.000 1.285 183 A HN 2.490 nan 8.150 nan 0.000 0.403 184 G N 0.650 109.466 108.800 0.027 0.000 2.498 184 G HA2 0.409 4.369 3.960 -0.001 0.000 0.251 184 G HA3 0.409 4.369 3.960 -0.001 0.000 0.251 184 G C 1.411 176.369 174.900 0.096 0.000 1.170 184 G CA 1.627 46.754 45.100 0.045 0.000 0.944 184 G HN 2.919 nan 8.290 nan 0.000 0.567 185 G N -0.860 107.997 108.800 0.095 0.000 2.176 185 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.232 185 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.232 185 G C 0.768 175.679 174.900 0.019 0.000 0.986 185 G CA 1.322 46.468 45.100 0.078 0.000 0.643 185 G HN 2.198 nan 8.290 nan 0.000 0.522 186 D N 0.336 120.751 120.400 0.026 0.000 2.349 186 D HA 0.368 5.007 4.640 -0.001 0.000 0.224 186 D C 1.770 178.069 176.300 -0.002 0.000 1.029 186 D CA 0.645 54.653 54.000 0.013 0.000 0.879 186 D CB -0.615 40.203 40.800 0.029 0.000 0.906 186 D HN 1.630 nan 8.370 nan 0.000 0.528 187 G N 1.487 110.282 108.800 -0.008 0.000 2.137 187 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.237 187 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.237 187 G C 0.241 175.145 174.900 0.007 0.000 1.002 187 G CA -0.012 45.081 45.100 -0.010 0.000 0.702 187 G HN 0.695 nan 8.290 nan 0.000 0.515 188 R N -0.604 119.922 120.500 0.044 0.000 2.697 188 R HA 0.496 4.836 4.340 -0.001 0.000 0.265 188 R C -0.099 176.233 176.300 0.053 0.000 1.009 188 R CA 0.780 56.911 56.100 0.052 0.000 1.099 188 R CB 0.660 30.998 30.300 0.064 0.000 0.965 188 R HN 0.466 nan 8.270 nan 0.000 0.428 189 S N -0.205 115.529 115.700 0.057 0.000 2.547 189 S HA 0.476 4.946 4.470 -0.001 0.000 0.270 189 S C -0.507 174.131 174.600 0.063 0.000 1.150 189 S CA -0.224 58.013 58.200 0.062 0.000 0.850 189 S CB 1.608 64.841 63.200 0.055 0.000 1.118 189 S HN 0.887 nan 8.310 nan 0.000 0.461 190 G N 0.704 109.540 108.800 0.061 0.000 2.664 190 G HA2 0.489 4.448 3.960 -0.001 0.000 0.242 190 G HA3 0.489 4.448 3.960 -0.001 0.000 0.242 190 G C 0.033 174.954 174.900 0.036 0.000 1.225 190 G CA 0.138 45.260 45.100 0.037 0.000 0.849 190 G HN 0.901 nan 8.290 nan 0.000 0.581 191 c N -0.880 117.749 118.600 0.049 0.000 3.292 191 c HA 0.562 5.131 4.570 -0.001 0.000 0.369 191 c C -0.620 173.518 174.090 0.079 0.000 1.664 191 c CA -0.659 55.707 56.329 0.060 0.000 1.204 191 c CB 0.925 43.473 42.510 0.063 0.000 1.978 191 c HN 0.797 nan 8.230 nan 0.000 0.435 192 Q N 0.483 120.333 119.800 0.084 0.000 2.337 192 Q HA 0.445 4.785 4.340 -0.001 0.000 0.270 192 Q C 0.928 177.016 176.000 0.147 0.000 1.002 192 Q CA 1.950 57.814 55.803 0.101 0.000 0.888 192 Q CB 0.459 29.248 28.738 0.085 0.000 1.222 192 Q HN 1.462 nan 8.270 nan 0.000 0.400 193 G N 2.249 111.157 108.800 0.179 0.000 2.213 193 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.236 193 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.236 193 G C 0.401 175.511 174.900 0.350 0.000 0.991 193 G CA 0.178 45.450 45.100 0.286 0.000 0.629 193 G HN 0.639 nan 8.290 nan 0.000 0.517 194 D N 0.860 121.392 120.400 0.219 0.000 2.354 194 D HA 0.167 4.806 4.640 -0.001 0.000 0.209 194 D C 1.815 178.200 176.300 0.141 0.000 1.015 194 D CA 0.945 55.056 54.000 0.185 0.000 0.867 194 D CB 0.289 41.154 40.800 0.108 0.000 0.933 194 D HN 0.686 nan 8.370 nan 0.000 0.520 195 S N -0.809 114.973 115.700 0.137 0.000 2.579 195 S HA 0.397 4.867 4.470 -0.001 0.000 0.275 195 S C 1.450 176.076 174.600 0.044 0.000 1.345 195 S CA 0.340 58.608 58.200 0.113 0.000 1.031 195 S CB 1.773 65.145 63.200 0.286 0.000 0.892 195 S HN 0.330 nan 8.310 nan 0.000 0.529 196 G N 1.753 110.529 108.800 -0.041 0.000 2.284 196 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.230 196 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.230 196 G C 0.592 175.494 174.900 0.003 0.000 1.021 196 G CA 0.104 45.161 45.100 -0.072 0.000 0.619 196 G HN 1.453 nan 8.290 nan 0.000 0.510 197 G N 1.346 110.177 108.800 0.052 0.000 2.616 197 G HA2 0.601 4.561 3.960 -0.001 0.000 0.268 197 G HA3 0.601 4.561 3.960 -0.001 0.000 0.268 197 G C -1.890 173.016 174.900 0.010 0.000 1.213 197 G CA -0.135 44.997 45.100 0.054 0.000 0.926 197 G HN 0.431 nan 8.290 nan 0.000 0.523 198 P HA 0.293 nan 4.420 nan 0.000 0.279 198 P C -1.015 176.075 177.300 -0.351 0.000 1.252 198 P CA -0.585 62.343 63.100 -0.286 0.000 0.811 198 P CB 1.824 33.190 31.700 -0.556 0.000 1.035 199 L N 3.364 124.359 121.223 -0.380 0.000 2.294 199 L HA 0.359 4.699 4.340 -0.001 0.000 0.283 199 L C -0.261 176.394 176.870 -0.358 0.000 1.015 199 L CA -0.391 54.163 54.840 -0.475 0.000 0.831 199 L CB 0.148 41.702 42.059 -0.842 0.000 1.217 199 L HN 0.341 nan 8.230 nan 0.000 0.420 200 H N 4.533 123.507 119.070 -0.160 0.000 2.594 200 H HA 0.359 4.914 4.556 -0.001 0.000 0.304 200 H C -0.785 174.685 175.328 0.237 0.000 1.068 200 H CA -0.583 55.488 56.048 0.037 0.000 1.308 200 H CB 0.976 30.675 29.762 -0.105 0.000 1.409 200 H HN 0.578 nan 8.280 nan 0.000 0.460 201 c N 4.136 122.972 118.600 0.394 0.000 2.417 201 c HA 0.195 4.764 4.570 -0.001 0.000 0.324 201 c C 0.440 174.623 174.090 0.154 0.000 1.240 201 c CA -0.936 55.516 56.329 0.205 0.000 1.632 201 c CB 1.143 43.518 42.510 -0.224 0.000 2.241 201 c HN 0.634 nan 8.230 nan 0.000 0.499 202 L N 4.870 126.065 121.223 -0.046 0.000 2.325 202 L HA 0.588 4.928 4.340 -0.001 0.000 0.284 202 L C -0.003 176.752 176.870 -0.192 0.000 1.089 202 L CA 0.588 55.202 54.840 -0.377 0.000 0.836 202 L CB 0.495 42.257 42.059 -0.495 0.000 1.184 202 L HN 0.661 nan 8.230 nan 0.000 0.444 203 V N 3.416 123.252 119.914 -0.130 0.000 2.638 203 V HA 0.535 4.655 4.120 -0.001 0.000 0.306 203 V C -0.079 175.990 176.094 -0.041 0.000 1.052 203 V CA -0.854 61.405 62.300 -0.068 0.000 0.885 203 V CB 1.759 33.569 31.823 -0.020 0.000 0.999 203 V HN 0.803 nan 8.190 nan 0.000 0.424 204 N N 3.854 122.531 118.700 -0.037 0.000 2.702 204 N HA -0.224 4.516 4.740 -0.001 0.000 0.255 204 N C 1.308 176.796 175.510 -0.037 0.000 0.983 204 N CA 1.875 54.908 53.050 -0.028 0.000 0.768 204 N CB -1.135 37.348 38.487 -0.007 0.000 0.918 204 N HN 2.124 nan 8.380 nan 0.000 0.540 205 G N -1.636 107.122 108.800 -0.069 0.000 2.212 205 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.266 205 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.266 205 G C -0.107 174.739 174.900 -0.090 0.000 0.978 205 G CA 0.730 45.783 45.100 -0.079 0.000 0.632 205 G HN 0.493 nan 8.290 nan 0.000 0.537 206 Q N -0.729 119.026 119.800 -0.075 0.000 2.345 206 Q HA 0.561 4.901 4.340 -0.001 0.000 0.268 206 Q C -0.811 175.170 176.000 -0.032 0.000 1.054 206 Q CA -0.868 54.922 55.803 -0.022 0.000 0.835 206 Q CB 1.420 30.188 28.738 0.050 0.000 1.339 206 Q HN 0.307 nan 8.270 nan 0.000 0.447 207 Y N 0.469 120.852 120.300 0.138 0.000 2.402 207 Y HA 0.401 4.951 4.550 -0.001 0.000 0.333 207 Y C 0.479 176.518 175.900 0.232 0.000 1.076 207 Y CA 0.061 58.294 58.100 0.221 0.000 1.299 207 Y CB 0.970 39.627 38.460 0.329 0.000 1.197 207 Y HN 0.598 nan 8.280 nan 0.000 0.517 208 A N 2.277 125.352 122.820 0.424 0.000 2.386 208 A HA 0.754 5.073 4.320 -0.001 0.000 0.308 208 A C -1.307 176.514 177.584 0.395 0.000 1.128 208 A CA -0.850 51.405 52.037 0.362 0.000 0.789 208 A CB 0.998 20.163 19.000 0.276 0.000 1.325 208 A HN 0.446 nan 8.150 nan 0.000 0.437 209 V N 2.639 122.682 119.914 0.215 0.000 2.356 209 V HA 0.160 4.279 4.120 -0.001 0.000 0.258 209 V C 0.770 176.871 176.094 0.011 0.000 1.065 209 V CA 0.100 62.451 62.300 0.086 0.000 0.935 209 V CB -0.539 31.294 31.823 0.018 0.000 1.061 209 V HN 0.988 nan 8.190 nan 0.000 0.484 210 H N 3.065 122.100 119.070 -0.057 0.000 2.562 210 H HA 0.257 4.813 4.556 -0.001 0.000 0.267 210 H C 1.113 176.392 175.328 -0.082 0.000 0.959 210 H CA 0.634 56.647 56.048 -0.059 0.000 1.204 210 H CB 1.392 31.110 29.762 -0.073 0.000 1.430 210 H HN 0.682 nan 8.280 nan 0.000 0.545 211 G N 0.610 109.379 108.800 -0.052 0.000 2.571 211 G HA2 0.442 4.402 3.960 -0.001 0.000 0.304 211 G HA3 0.442 4.402 3.960 -0.001 0.000 0.304 211 G C -1.255 173.685 174.900 0.067 0.000 1.314 211 G CA -0.349 44.738 45.100 -0.022 0.000 0.975 211 G HN -0.027 nan 8.290 nan 0.000 0.485 212 V N 1.459 121.460 119.914 0.146 0.000 2.347 212 V HA 0.323 4.443 4.120 -0.001 0.000 0.280 212 V C 0.500 176.686 176.094 0.154 0.000 1.021 212 V CA -0.629 61.734 62.300 0.105 0.000 0.847 212 V CB 1.269 33.080 31.823 -0.019 0.000 0.990 212 V HN 0.807 nan 8.190 nan 0.000 0.444 213 T N 3.705 118.355 114.554 0.160 0.000 2.871 213 T HA 0.078 4.428 4.350 -0.001 0.000 0.296 213 T C 1.009 175.629 174.700 -0.133 0.000 0.998 213 T CA 0.842 62.855 62.100 -0.145 0.000 1.162 213 T CB 0.990 69.804 68.868 -0.089 0.000 0.947 213 T HN 0.853 nan 8.240 nan 0.000 0.536 214 S N 2.483 118.033 115.700 -0.251 0.000 3.148 214 S HA 0.428 4.897 4.470 -0.001 0.000 0.246 214 S C -0.143 174.536 174.600 0.132 0.000 1.041 214 S CA -0.480 57.755 58.200 0.059 0.000 0.813 214 S CB 0.246 63.471 63.200 0.041 0.000 0.813 214 S HN 0.668 nan 8.310 nan 0.000 0.546 215 F N 0.988 120.816 119.950 -0.203 0.000 2.613 215 F HA 0.775 5.301 4.527 -0.001 0.000 0.310 215 F C -0.004 175.708 175.800 -0.146 0.000 1.085 215 F CA -0.699 57.201 58.000 -0.167 0.000 0.945 215 F CB 1.317 40.228 39.000 -0.148 0.000 1.298 215 F HN 0.078 nan 8.300 nan 0.000 0.455 216 V N 0.631 120.707 119.914 0.270 0.000 5.190 216 V HA 0.556 4.676 4.120 -0.001 0.000 0.160 216 V C 1.153 177.600 176.094 0.588 0.000 0.952 216 V CA -0.237 62.274 62.300 0.352 0.000 1.434 216 V CB 0.071 32.000 31.823 0.177 0.000 2.359 216 V HN 0.852 nan 8.190 nan 0.000 0.356 217 R N -0.459 120.105 120.500 0.107 0.000 2.254 217 R HA 0.472 4.811 4.340 -0.001 0.000 0.193 217 R C 2.124 178.435 176.300 0.019 0.000 0.929 217 R CA 0.342 56.473 56.100 0.052 0.000 1.038 217 R CB -0.033 30.285 30.300 0.030 0.000 1.009 217 R HN 0.488 nan 8.270 nan 0.000 0.512 218 L N 0.282 121.502 121.223 -0.005 0.000 2.362 218 L HA 0.048 4.387 4.340 -0.001 0.000 0.219 218 L C 0.861 177.730 176.870 -0.002 0.000 1.134 218 L CA 0.600 55.429 54.840 -0.018 0.000 0.807 218 L CB -0.167 41.861 42.059 -0.052 0.000 0.927 218 L HN 0.309 nan 8.230 nan 0.000 0.447 219 G N -2.821 105.990 108.800 0.018 0.000 2.333 219 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.330 219 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.330 219 G C -0.513 174.412 174.900 0.042 0.000 1.465 219 G CA -0.638 44.476 45.100 0.024 0.000 0.996 219 G HN -0.178 nan 8.290 nan 0.000 0.655 220 c N 0.107 118.733 118.600 0.045 0.000 2.511 220 c HA 0.492 5.062 4.570 -0.001 0.000 0.300 220 c C 1.012 175.132 174.090 0.049 0.000 1.393 220 c CA 0.837 57.199 56.329 0.055 0.000 1.637 220 c CB -2.315 40.226 42.510 0.051 0.000 1.637 220 c HN 1.876 nan 8.230 nan 0.000 0.595 221 V N -0.337 119.570 119.914 -0.012 0.000 2.402 221 V HA 0.053 4.172 4.120 -0.001 0.000 0.262 221 V C -0.162 175.880 176.094 -0.086 0.000 1.828 221 V CA -0.406 61.861 62.300 -0.055 0.000 0.730 221 V CB -0.474 31.301 31.823 -0.081 0.000 1.288 221 V HN 0.290 nan 8.190 nan 0.000 0.484 222 T N 8.091 122.587 114.554 -0.097 0.000 2.849 222 T HA 0.227 4.576 4.350 -0.001 0.000 0.289 222 T C 1.132 175.695 174.700 -0.229 0.000 1.010 222 T CA 0.872 62.893 62.100 -0.131 0.000 1.161 222 T CB -0.127 68.672 68.868 -0.115 0.000 0.989 222 T HN 1.887 nan 8.240 nan 0.000 0.523 223 R N -0.158 120.181 120.500 -0.269 0.000 3.460 223 R HA -0.243 4.097 4.340 -0.001 0.000 0.254 223 R C -1.073 174.952 176.300 -0.459 0.000 1.028 223 R CA 1.228 57.039 56.100 -0.481 0.000 0.688 223 R CB -1.837 27.837 30.300 -1.043 0.000 1.062 223 R HN 0.426 nan 8.270 nan 0.000 0.463 224 K N 1.337 121.569 120.400 -0.280 0.000 2.499 224 K HA 0.369 4.689 4.320 -0.001 0.000 0.215 224 K C -2.263 174.462 176.600 0.207 0.000 1.041 224 K CA -2.057 54.055 56.287 -0.291 0.000 1.031 224 K CB 1.559 33.701 32.500 -0.596 0.000 1.479 224 K HN 0.145 nan 8.250 nan 0.000 0.518 225 P HA -0.067 nan 4.420 nan 0.000 0.269 225 P C -0.408 177.104 177.300 0.353 0.000 1.211 225 P CA -0.128 63.186 63.100 0.356 0.000 0.781 225 P CB 0.423 32.332 31.700 0.348 0.000 0.877 226 T N 0.952 115.602 114.554 0.160 0.000 2.928 226 T HA 0.183 4.532 4.350 -0.001 0.000 0.305 226 T C 0.311 174.809 174.700 -0.337 0.000 1.035 226 T CA -0.024 62.016 62.100 -0.099 0.000 1.145 226 T CB -0.038 68.753 68.868 -0.128 0.000 0.963 226 T HN 0.109 nan 8.240 nan 0.000 0.545 227 V N 4.217 123.642 119.914 -0.815 0.000 2.459 227 V HA 0.578 4.697 4.120 -0.001 0.000 0.295 227 V C -0.547 174.916 176.094 -1.051 0.000 1.029 227 V CA -0.834 60.879 62.300 -0.978 0.000 0.874 227 V CB 0.994 31.781 31.823 -1.728 0.000 0.985 227 V HN 0.753 nan 8.190 nan 0.000 0.438 228 F N 0.623 120.352 119.950 -0.368 0.000 2.546 228 F HA 0.479 5.006 4.527 -0.001 0.000 0.320 228 F C 0.841 176.548 175.800 -0.155 0.000 1.076 228 F CA -0.826 57.046 58.000 -0.213 0.000 0.928 228 F CB 1.782 40.701 39.000 -0.135 0.000 1.189 228 F HN 0.324 nan 8.300 nan 0.000 0.465 229 T N 2.163 116.750 114.554 0.054 0.000 2.867 229 T HA 0.042 4.392 4.350 -0.001 0.000 0.297 229 T C 0.344 175.110 174.700 0.110 0.000 0.989 229 T CA -0.211 61.914 62.100 0.041 0.000 1.159 229 T CB 0.083 68.904 68.868 -0.079 0.000 0.928 229 T HN 0.441 nan 8.240 nan 0.000 0.538 230 R N 3.897 124.481 120.500 0.141 0.000 2.309 230 R HA 0.149 4.488 4.340 -0.001 0.000 0.331 230 R C 1.126 177.538 176.300 0.187 0.000 1.116 230 R CA -0.291 55.883 56.100 0.123 0.000 0.970 230 R CB -0.194 30.143 30.300 0.061 0.000 1.024 230 R HN 0.541 nan 8.270 nan 0.000 0.472 231 V N 2.813 122.801 119.914 0.122 0.000 2.370 231 V HA -0.332 3.788 4.120 -0.001 0.000 0.252 231 V C 2.186 178.351 176.094 0.117 0.000 1.068 231 V CA 2.383 64.765 62.300 0.137 0.000 1.061 231 V CB -0.507 31.328 31.823 0.020 0.000 0.656 231 V HN 0.901 nan 8.190 nan 0.000 0.455 232 S N 0.660 116.360 115.700 -0.001 0.000 2.507 232 S HA -0.007 4.463 4.470 -0.001 0.000 0.235 232 S C 1.904 176.467 174.600 -0.062 0.000 0.988 232 S CA 0.983 59.157 58.200 -0.044 0.000 0.944 232 S CB -0.333 62.822 63.200 -0.077 0.000 0.762 232 S HN 0.599 nan 8.310 nan 0.000 0.526 233 A N 0.181 122.937 122.820 -0.106 0.000 2.119 233 A HA 0.216 4.535 4.320 -0.001 0.000 0.217 233 A C 1.288 178.549 177.584 -0.538 0.000 1.153 233 A CA 0.547 52.364 52.037 -0.365 0.000 0.692 233 A CB -0.588 18.075 19.000 -0.561 0.000 0.799 233 A HN 0.673 nan 8.150 nan 0.000 0.458 234 Y N -1.077 119.254 120.300 0.052 0.000 2.584 234 Y HA 0.252 4.801 4.550 -0.001 0.000 0.254 234 Y C 1.592 177.605 175.900 0.188 0.000 1.177 234 Y CA -0.762 57.434 58.100 0.160 0.000 1.216 234 Y CB 0.336 38.910 38.460 0.190 0.000 1.172 234 Y HN 0.134 nan 8.280 nan 0.000 0.529 235 I N -0.512 120.154 120.570 0.159 0.000 2.226 235 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 235 I C 2.021 178.185 176.117 0.079 0.000 1.100 235 I CA 1.322 62.681 61.300 0.099 0.000 1.374 235 I CB -1.157 36.860 38.000 0.029 0.000 1.057 235 I HN 0.159 nan 8.210 nan 0.000 0.413 236 S N 0.003 115.755 115.700 0.086 0.000 2.368 236 S HA -0.240 4.230 4.470 -0.001 0.000 0.225 236 S C 1.698 176.351 174.600 0.089 0.000 1.030 236 S CA 1.285 59.524 58.200 0.064 0.000 0.999 236 S CB -0.656 62.581 63.200 0.062 0.000 0.844 236 S HN 0.602 nan 8.310 nan 0.000 0.459 237 W N 2.399 123.721 121.300 0.037 0.000 2.335 237 W HA -0.110 4.550 4.660 -0.001 0.000 0.311 237 W C 1.724 178.235 176.519 -0.013 0.000 1.213 237 W CA 1.153 58.527 57.345 0.049 0.000 1.274 237 W CB -0.491 29.097 29.460 0.213 0.000 1.148 237 W HN 0.193 nan 8.180 nan 0.000 0.498 238 I N 0.826 121.397 120.570 0.002 0.000 2.179 238 I HA -0.385 3.784 4.170 -0.001 0.000 0.242 238 I C 2.265 178.144 176.117 -0.398 0.000 1.088 238 I CA 1.624 62.755 61.300 -0.282 0.000 1.357 238 I CB -0.886 37.091 38.000 -0.040 0.000 1.051 238 I HN 0.018 nan 8.210 nan 0.000 0.409 239 N N 1.186 119.750 118.700 -0.227 0.000 2.104 239 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 239 N C 1.515 176.860 175.510 -0.274 0.000 1.024 239 N CA 1.561 54.475 53.050 -0.228 0.000 0.853 239 N CB -0.722 37.690 38.487 -0.124 0.000 1.008 239 N HN 0.487 nan 8.380 nan 0.000 0.424 240 N N 0.181 118.720 118.700 -0.268 0.000 2.166 240 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 240 N C 1.855 177.136 175.510 -0.381 0.000 1.019 240 N CA 1.014 53.901 53.050 -0.272 0.000 0.856 240 N CB 0.043 38.400 38.487 -0.217 0.000 0.993 240 N HN 0.091 nan 8.380 nan 0.000 0.426 241 V N 0.928 120.468 119.914 -0.623 0.000 2.307 241 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 241 V C 1.804 177.508 176.094 -0.649 0.000 1.045 241 V CA 1.390 63.291 62.300 -0.665 0.000 1.024 241 V CB -0.528 30.762 31.823 -0.888 0.000 0.651 241 V HN 0.242 nan 8.190 nan 0.000 0.449 242 I N 1.099 121.178 120.570 -0.819 0.000 2.315 242 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 242 I C 2.723 178.642 176.117 -0.329 0.000 1.125 242 I CA 1.787 62.608 61.300 -0.798 0.000 1.392 242 I CB -0.604 36.928 38.000 -0.780 0.000 1.065 242 I HN 0.482 nan 8.210 nan 0.000 0.424 243 A N -0.074 122.586 122.820 -0.267 0.000 2.169 243 A HA -0.061 4.258 4.320 -0.001 0.000 0.212 243 A C 2.237 179.763 177.584 -0.096 0.000 1.153 243 A CA 1.300 53.251 52.037 -0.143 0.000 0.756 243 A CB -0.281 18.641 19.000 -0.130 0.000 0.813 243 A HN 0.501 nan 8.150 nan 0.000 0.471 244 S N -0.442 115.186 115.700 -0.120 0.000 2.512 244 S HA 0.132 4.602 4.470 -0.001 0.000 0.216 244 S C 0.442 175.039 174.600 -0.006 0.000 1.006 244 S CA -0.064 58.098 58.200 -0.063 0.000 0.915 244 S CB -0.363 62.789 63.200 -0.079 0.000 0.824 244 S HN 0.799 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.722 118.700 0.037 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.137 53.050 0.145 0.000 0.885 245 N CB 0.000 38.575 38.487 0.146 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667