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 9est_1_A 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 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.322 62.300 0.037 0.000 1.235 16 V CB 0.000 31.832 31.823 0.015 0.000 1.184 17 V N 3.274 123.217 119.914 0.048 0.000 2.465 17 V HA 0.681 4.800 4.120 -0.001 0.000 0.279 17 V C 1.246 177.370 176.094 0.051 0.000 1.045 17 V CA 0.942 63.271 62.300 0.048 0.000 0.938 17 V CB 1.240 33.091 31.823 0.047 0.000 0.986 17 V HN 1.685 nan 8.190 nan 0.000 0.467 18 G N 3.870 112.700 108.800 0.049 0.000 2.338 18 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.296 18 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.296 18 G C 0.362 175.303 174.900 0.068 0.000 1.040 18 G CA 0.212 45.345 45.100 0.055 0.000 1.004 18 G HN 1.319 nan 8.290 nan 0.000 0.509 19 G N -1.138 107.700 108.800 0.063 0.000 2.820 19 G HA2 0.976 4.935 3.960 -0.001 0.000 0.291 19 G HA3 0.976 4.935 3.960 -0.001 0.000 0.291 19 G C 0.042 174.983 174.900 0.069 0.000 1.323 19 G CA 0.328 45.474 45.100 0.076 0.000 1.055 19 G HN 1.318 nan 8.290 nan 0.000 0.520 20 T N -2.404 112.196 114.554 0.078 0.000 2.887 20 T HA 0.549 4.898 4.350 -0.001 0.000 0.288 20 T C -0.245 174.486 174.700 0.051 0.000 1.021 20 T CA -0.661 61.478 62.100 0.065 0.000 1.000 20 T CB 2.194 71.108 68.868 0.076 0.000 1.034 20 T HN 0.597 nan 8.240 nan 0.000 0.467 21 E N 1.132 121.360 120.200 0.047 0.000 2.465 21 E HA 0.382 4.732 4.350 -0.001 0.000 0.260 21 E C 0.018 176.667 176.600 0.082 0.000 0.980 21 E CA -0.566 55.867 56.400 0.055 0.000 0.927 21 E CB 0.361 30.103 29.700 0.071 0.000 0.934 21 E HN 0.858 nan 8.360 nan 0.000 0.459 22 A N 4.690 127.579 122.820 0.114 0.000 2.316 22 A HA 0.183 4.502 4.320 -0.001 0.000 0.284 22 A C -0.187 177.478 177.584 0.135 0.000 1.115 22 A CA -0.523 51.601 52.037 0.145 0.000 0.812 22 A CB 0.659 19.790 19.000 0.219 0.000 1.064 22 A HN 0.773 nan 8.150 nan 0.000 0.489 23 Q N 0.411 120.205 119.800 -0.010 0.000 2.361 23 Q HA 0.071 4.410 4.340 -0.001 0.000 0.276 23 Q C 1.123 177.022 176.000 -0.167 0.000 1.022 23 Q CA -0.083 55.655 55.803 -0.109 0.000 0.898 23 Q CB 0.740 29.378 28.738 -0.166 0.000 1.246 23 Q HN 0.799 nan 8.270 nan 0.000 0.410 24 R N 2.109 122.430 120.500 -0.299 0.000 2.170 24 R HA -0.201 4.138 4.340 -0.001 0.000 0.242 24 R C 0.609 176.888 176.300 -0.034 0.000 1.145 24 R CA 1.966 57.862 56.100 -0.341 0.000 0.984 24 R CB 0.154 30.291 30.300 -0.272 0.000 0.869 24 R HN 0.719 nan 8.270 nan 0.000 0.455 25 N N -1.563 117.072 118.700 -0.108 0.000 2.241 25 N HA 0.060 4.799 4.740 -0.001 0.000 0.238 25 N C 0.290 175.636 175.510 -0.273 0.000 1.244 25 N CA -0.188 52.771 53.050 -0.151 0.000 0.880 25 N CB 0.600 38.929 38.487 -0.262 0.000 1.179 25 N HN -0.093 nan 8.380 nan 0.000 0.513 26 S N -0.146 115.320 115.700 -0.390 0.000 2.371 26 S HA 0.019 4.488 4.470 -0.001 0.000 0.224 26 S C -0.326 173.668 174.600 -1.010 0.000 1.029 26 S CA 0.824 58.529 58.200 -0.825 0.000 0.978 26 S CB -0.153 62.385 63.200 -1.103 0.000 0.833 26 S HN 0.608 nan 8.310 nan 0.000 0.466 27 W N 1.682 122.871 121.300 -0.184 0.000 2.148 27 W HA 0.409 5.068 4.660 -0.001 0.000 0.288 27 W C -2.364 174.133 176.519 -0.036 0.000 0.920 27 W CA -1.794 55.438 57.345 -0.188 0.000 1.904 27 W CB 0.229 29.518 29.460 -0.285 0.000 2.083 27 W HN 0.078 nan 8.180 nan 0.000 0.398 28 P HA -0.165 nan 4.420 nan 0.000 0.230 28 P C 1.562 178.960 177.300 0.164 0.000 1.158 28 P CA 1.571 64.746 63.100 0.124 0.000 0.769 28 P CB 0.172 31.897 31.700 0.042 0.000 0.807 29 S N -1.994 113.828 115.700 0.203 0.000 2.528 29 S HA -0.015 4.455 4.470 -0.001 0.000 0.219 29 S C 1.102 175.836 174.600 0.224 0.000 0.985 29 S CA -0.293 58.029 58.200 0.204 0.000 0.914 29 S CB -0.764 62.564 63.200 0.213 0.000 0.776 29 S HN 0.076 nan 8.310 nan 0.000 0.526 30 Q N 1.718 121.677 119.800 0.265 0.000 2.337 30 Q HA 0.482 4.821 4.340 -0.001 0.000 0.270 30 Q C -0.441 175.736 176.000 0.295 0.000 1.002 30 Q CA -0.107 55.853 55.803 0.263 0.000 0.888 30 Q CB 0.449 29.320 28.738 0.221 0.000 1.222 30 Q HN 0.638 nan 8.270 nan 0.000 0.400 31 I N -0.365 120.390 120.570 0.309 0.000 2.828 31 I HA 0.633 4.802 4.170 -0.001 0.000 0.302 31 I C -0.936 175.386 176.117 0.342 0.000 1.101 31 I CA -0.740 60.726 61.300 0.276 0.000 1.031 31 I CB 2.455 40.543 38.000 0.146 0.000 1.231 31 I HN 0.462 nan 8.210 nan 0.000 0.427 32 S N 4.389 120.187 115.700 0.163 0.000 2.442 32 S HA 0.685 5.154 4.470 -0.001 0.000 0.297 32 S C -0.816 173.785 174.600 0.001 0.000 1.131 32 S CA -0.567 57.672 58.200 0.065 0.000 1.092 32 S CB 0.673 63.691 63.200 -0.303 0.000 0.998 32 S HN 0.781 nan 8.310 nan 0.000 0.478 33 L N 6.179 127.379 121.223 -0.039 0.000 2.257 33 L HA 0.546 4.885 4.340 -0.001 0.000 0.290 33 L C -0.487 176.331 176.870 -0.087 0.000 1.044 33 L CA 0.316 55.121 54.840 -0.059 0.000 0.810 33 L CB 0.970 43.006 42.059 -0.038 0.000 1.193 33 L HN 0.767 nan 8.230 nan 0.000 0.425 34 Q N 4.336 124.144 119.800 0.013 0.000 2.458 34 Q HA 0.544 4.883 4.340 -0.001 0.000 0.282 34 Q C -1.496 174.707 176.000 0.338 0.000 1.106 34 Q CA -0.796 55.073 55.803 0.109 0.000 0.814 34 Q CB 2.278 31.063 28.738 0.079 0.000 1.425 34 Q HN 0.683 nan 8.270 nan 0.000 0.437 35 Y N -2.516 117.959 120.300 0.291 0.000 2.857 35 Y HA 0.446 4.995 4.550 -0.002 0.000 0.318 35 Y C 0.712 176.649 175.900 0.063 0.000 1.313 35 Y CA -0.922 57.327 58.100 0.249 0.000 1.117 35 Y CB 0.401 38.906 38.460 0.074 0.000 1.344 35 Y HN 0.626 nan 8.280 nan 0.000 0.525 36 S N 0.014 115.622 115.700 -0.154 0.000 2.812 36 S HA 0.100 4.570 4.470 -0.001 0.000 0.253 36 S C 0.248 174.740 174.600 -0.179 0.000 0.990 36 S CA 0.387 58.493 58.200 -0.156 0.000 1.010 36 S CB -1.951 61.193 63.200 -0.094 0.000 0.787 36 S HN 1.001 nan 8.310 nan 0.000 0.547 37 S N -1.105 114.443 115.700 -0.253 0.000 2.625 37 S HA 0.727 5.196 4.470 -0.001 0.000 0.271 37 S C -1.496 172.887 174.600 -0.361 0.000 1.161 37 S CA -1.321 56.751 58.200 -0.214 0.000 0.820 37 S CB 0.247 63.390 63.200 -0.096 0.000 1.137 37 S HN 0.401 nan 8.310 nan 0.000 0.470 38 W N 0.577 121.773 121.300 -0.172 0.000 2.516 38 W HA 0.789 5.449 4.660 0.001 0.000 0.343 38 W C 0.119 176.468 176.519 -0.283 0.000 1.094 38 W CA -0.335 56.866 57.345 -0.239 0.000 1.250 38 W CB 1.837 31.199 29.460 -0.164 0.000 1.308 38 W HN 1.011 nan 8.180 nan 0.000 0.588 39 A N 1.363 124.052 122.820 -0.218 0.000 2.398 39 A HA 0.420 4.739 4.320 -0.001 0.000 0.301 39 A C -1.515 175.996 177.584 -0.121 0.000 1.041 39 A CA -0.886 51.015 52.037 -0.227 0.000 0.711 39 A CB 0.531 19.318 19.000 -0.355 0.000 1.240 39 A HN 0.766 nan 8.150 nan 0.000 0.420 40 H N 1.214 120.235 119.070 -0.082 0.000 2.964 40 H HA 0.323 4.879 4.556 -0.001 0.000 0.328 40 H C 0.957 176.336 175.328 0.085 0.000 1.030 40 H CA 1.955 57.980 56.048 -0.039 0.000 1.445 40 H CB 1.054 30.740 29.762 -0.127 0.000 1.449 40 H HN 0.608 nan 8.280 nan 0.000 0.581 41 T N 2.844 117.150 114.554 -0.413 0.000 3.075 41 T HA 0.233 4.582 4.350 -0.001 0.000 0.251 41 T C -0.231 174.276 174.700 -0.321 0.000 0.979 41 T CA 0.594 62.603 62.100 -0.153 0.000 1.033 41 T CB 0.176 69.114 68.868 0.118 0.000 1.104 41 T HN 0.616 nan 8.240 nan 0.000 0.473 42 c N 0.344 118.646 118.600 -0.497 0.000 3.236 42 c HA 0.841 5.411 4.570 -0.001 0.000 0.312 42 c C 0.831 174.862 174.090 -0.099 0.000 1.374 42 c CA -0.889 55.308 56.329 -0.220 0.000 1.455 42 c CB 1.289 43.720 42.510 -0.132 0.000 1.834 42 c HN 0.616 nan 8.230 nan 0.000 0.460 43 G N -0.367 108.510 108.800 0.128 0.000 2.557 43 G HA2 0.776 4.735 3.960 -0.001 0.000 0.302 43 G HA3 0.776 4.735 3.960 -0.001 0.000 0.302 43 G C -0.301 174.679 174.900 0.133 0.000 1.311 43 G CA 0.217 45.463 45.100 0.243 0.000 1.030 43 G HN 1.426 nan 8.290 nan 0.000 0.509 44 G N -2.327 106.565 108.800 0.154 0.000 2.451 44 G HA2 0.538 4.497 3.960 -0.001 0.000 0.292 44 G HA3 0.538 4.497 3.960 -0.001 0.000 0.292 44 G C -1.371 173.604 174.900 0.125 0.000 1.427 44 G CA -0.383 44.783 45.100 0.110 0.000 0.792 44 G HN 0.748 nan 8.290 nan 0.000 0.498 45 T N 0.493 115.112 114.554 0.109 0.000 2.881 45 T HA 0.465 4.814 4.350 -0.001 0.000 0.290 45 T C -0.622 174.152 174.700 0.123 0.000 1.000 45 T CA -0.389 61.783 62.100 0.120 0.000 0.978 45 T CB 1.796 70.722 68.868 0.097 0.000 0.997 45 T HN 0.609 nan 8.240 nan 0.000 0.443 46 L N 5.463 126.764 121.223 0.131 0.000 2.407 46 L HA 0.389 4.728 4.340 -0.001 0.000 0.282 46 L C 1.040 177.984 176.870 0.124 0.000 1.110 46 L CA 0.151 55.066 54.840 0.124 0.000 0.863 46 L CB -0.209 41.917 42.059 0.111 0.000 1.207 46 L HN 0.782 nan 8.230 nan 0.000 0.454 47 I N 0.660 121.310 120.570 0.134 0.000 3.708 47 I HA 0.385 4.555 4.170 -0.001 0.000 0.302 47 I C 0.608 176.795 176.117 0.117 0.000 1.255 47 I CA -0.121 61.245 61.300 0.111 0.000 1.362 47 I CB 0.076 38.127 38.000 0.084 0.000 1.100 47 I HN 0.446 nan 8.210 nan 0.000 0.434 48 R N 0.530 121.134 120.500 0.174 0.000 2.836 48 R HA 0.382 4.721 4.340 -0.001 0.000 0.269 48 R C 0.430 176.824 176.300 0.156 0.000 1.010 48 R CA -0.585 55.632 56.100 0.194 0.000 0.930 48 R CB 1.131 31.644 30.300 0.356 0.000 1.218 48 R HN 0.005 nan 8.270 nan 0.000 0.473 49 Q N 0.344 120.215 119.800 0.118 0.000 2.297 49 Q HA -0.156 4.183 4.340 -0.001 0.000 0.208 49 Q C 0.118 176.137 176.000 0.033 0.000 0.981 49 Q CA 1.972 57.815 55.803 0.067 0.000 0.876 49 Q CB 0.109 28.877 28.738 0.049 0.000 0.921 49 Q HN 0.633 nan 8.270 nan 0.000 0.446 50 N N -2.876 115.841 118.700 0.029 0.000 2.160 50 N HA 0.094 4.834 4.740 -0.001 0.000 0.226 50 N C -0.900 174.444 175.510 -0.276 0.000 1.256 50 N CA -0.432 52.539 53.050 -0.131 0.000 0.890 50 N CB 0.488 38.854 38.487 -0.203 0.000 1.116 50 N HN -0.013 nan 8.380 nan 0.000 0.517 51 W N 1.235 122.535 121.300 0.000 0.000 2.785 51 W HA 0.625 5.285 4.660 -0.001 0.000 0.333 51 W C -0.850 175.675 176.519 0.011 0.000 1.062 51 W CA -0.716 56.628 57.345 -0.002 0.000 1.233 51 W CB 1.848 31.299 29.460 -0.015 0.000 1.413 51 W HN -0.312 nan 8.180 nan 0.000 0.489 52 V N 4.601 124.677 119.914 0.271 0.000 2.680 52 V HA 0.497 4.616 4.120 -0.001 0.000 0.309 52 V C -0.305 175.903 176.094 0.191 0.000 1.052 52 V CA -1.243 61.166 62.300 0.182 0.000 0.908 52 V CB 1.922 33.811 31.823 0.109 0.000 1.001 52 V HN 0.603 nan 8.190 nan 0.000 0.431 53 M N 3.774 123.460 119.600 0.143 0.000 2.294 53 M HA 0.692 5.171 4.480 -0.001 0.000 0.335 53 M C -0.613 175.737 176.300 0.083 0.000 1.079 53 M CA 0.293 55.665 55.300 0.119 0.000 0.982 53 M CB 1.736 34.397 32.600 0.101 0.000 1.651 53 M HN 0.826 nan 8.290 nan 0.000 0.437 54 T N 2.530 117.121 114.554 0.062 0.000 2.647 54 T HA 0.807 5.156 4.350 -0.001 0.000 0.295 54 T C -1.520 173.161 174.700 -0.032 0.000 1.126 54 T CA -0.381 61.731 62.100 0.020 0.000 1.040 54 T CB 1.472 70.349 68.868 0.015 0.000 1.472 54 T HN 0.832 nan 8.240 nan 0.000 0.500 55 A N 0.634 123.416 122.820 -0.064 0.000 2.331 55 A HA 0.709 5.028 4.320 -0.001 0.000 0.283 55 A C 1.495 178.950 177.584 -0.215 0.000 1.142 55 A CA 0.280 52.249 52.037 -0.115 0.000 0.812 55 A CB 0.226 19.236 19.000 0.016 0.000 1.074 55 A HN 1.163 nan 8.150 nan 0.000 0.497 56 A N 1.746 124.306 122.820 -0.435 0.000 1.892 56 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 56 A C 1.890 179.209 177.584 -0.442 0.000 1.188 56 A CA 2.015 53.676 52.037 -0.626 0.000 0.631 56 A CB -1.089 17.053 19.000 -1.430 0.000 0.822 56 A HN 1.200 nan 8.150 nan 0.000 0.447 57 H N -0.858 117.872 119.070 -0.567 0.000 2.518 57 H HA -0.115 4.440 4.556 -0.001 0.000 0.292 57 H C 1.848 177.168 175.328 -0.014 0.000 1.068 57 H CA 1.558 57.574 56.048 -0.053 0.000 1.275 57 H CB -1.137 28.714 29.762 0.148 0.000 1.375 57 H HN 0.427 nan 8.280 nan 0.000 0.563 58 c N 1.143 119.502 118.600 -0.402 0.000 2.457 58 c HA -0.008 4.561 4.570 -0.001 0.000 0.278 58 c C 2.300 176.301 174.090 -0.148 0.000 1.309 58 c CA 0.860 56.990 56.329 -0.333 0.000 1.735 58 c CB -0.536 41.823 42.510 -0.251 0.000 1.992 58 c HN 0.629 nan 8.230 nan 0.000 0.493 59 V N -2.402 117.464 119.914 -0.081 0.000 2.933 59 V HA 0.319 4.438 4.120 -0.001 0.000 0.374 59 V C 0.531 176.647 176.094 0.037 0.000 1.321 59 V CA 0.365 62.656 62.300 -0.015 0.000 1.290 59 V CB -0.563 31.266 31.823 0.010 0.000 1.346 59 V HN 0.182 nan 8.190 nan 0.000 0.560 60 D N 1.174 121.609 120.400 0.058 0.000 2.137 60 D HA 0.042 4.681 4.640 -0.001 0.000 0.202 60 D C 1.301 177.641 176.300 0.066 0.000 0.970 60 D CA 0.818 54.894 54.000 0.127 0.000 0.837 60 D CB 0.217 41.144 40.800 0.211 0.000 0.981 60 D HN 0.403 nan 8.370 nan 0.000 0.475 61 R N 1.465 121.972 120.500 0.011 0.000 2.641 61 R HA 0.158 4.497 4.340 -0.001 0.000 0.269 61 R C 0.231 176.523 176.300 -0.013 0.000 1.074 61 R CA 0.068 56.155 56.100 -0.021 0.000 1.133 61 R CB 0.281 30.528 30.300 -0.088 0.000 1.029 61 R HN 0.199 nan 8.270 nan 0.000 0.488 62 E N 3.415 123.609 120.200 -0.010 0.000 2.069 62 E HA 0.200 4.549 4.350 -0.001 0.000 0.254 62 E C -0.182 176.416 176.600 -0.004 0.000 1.088 62 E CA -0.058 56.344 56.400 0.004 0.000 1.017 62 E CB 0.104 29.812 29.700 0.013 0.000 1.226 62 E HN 0.275 nan 8.360 nan 0.000 0.458 63 L N -0.033 121.190 121.223 -0.001 0.000 2.271 63 L HA 0.499 4.839 4.340 -0.001 0.000 0.265 63 L C 0.640 177.553 176.870 0.073 0.000 1.013 63 L CA -1.075 53.776 54.840 0.019 0.000 0.820 63 L CB 1.362 43.412 42.059 -0.016 0.000 1.352 63 L HN 0.030 nan 8.230 nan 0.000 0.443 64 T N 0.287 114.902 114.554 0.101 0.000 2.847 64 T HA 0.715 5.065 4.350 -0.001 0.000 0.279 64 T C -0.523 174.362 174.700 0.309 0.000 0.984 64 T CA -0.562 61.630 62.100 0.153 0.000 0.988 64 T CB 1.044 69.965 68.868 0.089 0.000 1.040 64 T HN 0.766 nan 8.240 nan 0.000 0.528 65 R N -1.452 119.092 120.500 0.073 0.000 3.466 65 R HA 0.419 4.758 4.340 -0.001 0.000 0.262 65 R C -2.587 173.629 176.300 -0.139 0.000 0.997 65 R CA -0.816 55.175 56.100 -0.183 0.000 0.978 65 R CB 0.065 29.929 30.300 -0.728 0.000 1.256 65 R HN 0.396 nan 8.270 nan 0.000 0.536 66 V N 2.555 122.395 119.914 -0.123 0.000 2.483 66 V HA 0.534 4.653 4.120 -0.001 0.000 0.295 66 V C -0.454 175.562 176.094 -0.129 0.000 1.035 66 V CA -0.660 61.587 62.300 -0.088 0.000 0.896 66 V CB 1.911 33.706 31.823 -0.047 0.000 0.986 66 V HN 0.539 nan 8.190 nan 0.000 0.447 67 V N 6.011 125.843 119.914 -0.136 0.000 2.350 67 V HA 0.459 4.579 4.120 -0.001 0.000 0.285 67 V C -0.063 175.938 176.094 -0.154 0.000 1.014 67 V CA -0.627 61.528 62.300 -0.242 0.000 0.831 67 V CB 1.473 33.120 31.823 -0.294 0.000 1.000 67 V HN 0.704 nan 8.190 nan 0.000 0.433 68 V N 1.613 121.427 119.914 -0.166 0.000 2.834 68 V HA 0.976 5.095 4.120 -0.001 0.000 0.313 68 V C 1.081 177.134 176.094 -0.069 0.000 1.060 68 V CA 0.115 62.385 62.300 -0.051 0.000 0.989 68 V CB 1.044 32.858 31.823 -0.015 0.000 1.041 68 V HN 1.440 nan 8.190 nan 0.000 0.459 69 G N 1.333 110.162 108.800 0.048 0.000 2.198 69 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 69 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 69 G C -0.027 174.885 174.900 0.021 0.000 1.025 69 G CA 0.667 45.799 45.100 0.054 0.000 0.769 69 G HN 1.404 nan 8.290 nan 0.000 0.507 70 E N -0.936 119.329 120.200 0.107 0.000 2.283 70 E HA 0.642 4.992 4.350 -0.001 0.000 0.278 70 E C 0.821 177.683 176.600 0.438 0.000 1.027 70 E CA -0.549 55.941 56.400 0.151 0.000 0.843 70 E CB 0.756 30.460 29.700 0.007 0.000 1.062 70 E HN 0.421 nan 8.360 nan 0.000 0.401 71 H N 2.865 122.093 119.070 0.264 0.000 2.067 71 H HA 0.328 4.883 4.556 -0.001 0.000 0.220 71 H C -0.477 175.089 175.328 0.396 0.000 0.883 71 H CA 0.069 56.306 56.048 0.315 0.000 1.042 71 H CB 0.453 30.299 29.762 0.140 0.000 1.305 71 H HN 0.418 nan 8.280 nan 0.000 0.430 72 N N 1.359 120.141 118.700 0.137 0.000 2.444 72 N HA 0.098 4.837 4.740 -0.001 0.000 0.262 72 N C 0.780 176.296 175.510 0.010 0.000 0.974 72 N CA -0.044 53.040 53.050 0.056 0.000 0.933 72 N CB 1.153 39.675 38.487 0.059 0.000 1.137 72 N HN 0.392 nan 8.380 nan 0.000 0.498 73 L N 3.330 124.510 121.223 -0.073 0.000 2.012 73 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 73 L C 0.891 177.710 176.870 -0.084 0.000 1.073 73 L CA 1.432 56.147 54.840 -0.208 0.000 0.748 73 L CB -0.255 41.602 42.059 -0.336 0.000 0.891 73 L HN 0.533 nan 8.230 nan 0.000 0.431 74 N N -1.040 117.638 118.700 -0.036 0.000 2.314 74 N HA 0.082 4.821 4.740 -0.001 0.000 0.200 74 N C -0.370 175.144 175.510 0.006 0.000 1.135 74 N CA 0.121 53.164 53.050 -0.011 0.000 0.835 74 N CB 0.383 38.868 38.487 -0.004 0.000 0.989 74 N HN 0.368 nan 8.380 nan 0.000 0.478 75 Q N -0.001 119.807 119.800 0.014 0.000 2.379 75 Q HA 0.245 4.585 4.340 -0.001 0.000 0.278 75 Q C -1.395 174.625 176.000 0.034 0.000 1.068 75 Q CA -0.926 54.893 55.803 0.027 0.000 0.816 75 Q CB 1.884 30.643 28.738 0.036 0.000 1.387 75 Q HN 0.076 nan 8.270 nan 0.000 0.413 76 N N 1.247 119.966 118.700 0.032 0.000 2.442 76 N HA 0.049 4.788 4.740 -0.001 0.000 0.265 76 N C -0.078 175.442 175.510 0.018 0.000 1.138 76 N CA 0.392 53.462 53.050 0.033 0.000 0.956 76 N CB 0.562 39.068 38.487 0.031 0.000 1.067 76 N HN 0.468 nan 8.380 nan 0.000 0.474 77 N N 2.786 121.487 118.700 0.001 0.000 2.299 77 N HA 0.106 4.846 4.740 -0.001 0.000 0.187 77 N C 0.591 176.044 175.510 -0.096 0.000 1.099 77 N CA 0.715 53.747 53.050 -0.031 0.000 0.867 77 N CB 0.210 38.684 38.487 -0.022 0.000 0.974 77 N HN 0.791 nan 8.380 nan 0.000 0.477 78 G N 0.999 109.754 108.800 -0.074 0.000 2.179 78 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 78 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 78 G C 0.732 175.539 174.900 -0.155 0.000 1.010 78 G CA 1.329 46.380 45.100 -0.082 0.000 0.736 78 G HN 0.473 nan 8.290 nan 0.000 0.513 79 T N -3.397 111.029 114.554 -0.215 0.000 3.046 79 T HA 0.385 4.735 4.350 -0.001 0.000 0.270 79 T C 0.425 175.003 174.700 -0.203 0.000 0.920 79 T CA 0.500 62.417 62.100 -0.306 0.000 0.874 79 T CB 0.748 69.176 68.868 -0.733 0.000 1.214 79 T HN 0.336 nan 8.240 nan 0.000 0.536 80 E N 2.081 122.161 120.200 -0.200 0.000 2.413 80 E HA 0.374 4.724 4.350 -0.001 0.000 0.263 80 E C -0.280 176.100 176.600 -0.366 0.000 1.015 80 E CA 0.361 56.556 56.400 -0.342 0.000 0.916 80 E CB 0.386 29.779 29.700 -0.512 0.000 0.947 80 E HN 0.425 nan 8.360 nan 0.000 0.440 81 Q N 1.929 121.450 119.800 -0.464 0.000 2.290 81 Q HA 0.275 4.614 4.340 -0.001 0.000 0.269 81 Q C -1.409 174.334 176.000 -0.429 0.000 1.016 81 Q CA -0.593 55.024 55.803 -0.310 0.000 0.754 81 Q CB 1.167 29.822 28.738 -0.138 0.000 1.247 81 Q HN 0.530 nan 8.270 nan 0.000 0.451 82 Y N 1.442 121.675 120.300 -0.111 0.000 2.353 82 Y HA 0.468 5.017 4.550 -0.001 0.000 0.340 82 Y C -0.015 175.793 175.900 -0.154 0.000 0.972 82 Y CA -0.841 57.156 58.100 -0.172 0.000 1.157 82 Y CB 1.004 39.326 38.460 -0.231 0.000 1.157 82 Y HN 0.212 nan 8.280 nan 0.000 0.495 83 V N 1.640 121.527 119.914 -0.045 0.000 2.656 83 V HA 0.798 4.918 4.120 -0.001 0.000 0.307 83 V C 0.404 176.445 176.094 -0.088 0.000 1.051 83 V CA -1.163 61.102 62.300 -0.059 0.000 0.893 83 V CB 1.579 33.365 31.823 -0.062 0.000 0.999 83 V HN 0.911 nan 8.190 nan 0.000 0.426 84 G N 1.682 110.442 108.800 -0.067 0.000 2.507 84 G HA2 0.526 4.485 3.960 -0.001 0.000 0.271 84 G HA3 0.526 4.485 3.960 -0.001 0.000 0.271 84 G C -0.557 174.319 174.900 -0.040 0.000 1.189 84 G CA -0.534 44.539 45.100 -0.046 0.000 0.859 84 G HN 0.670 nan 8.290 nan 0.000 0.542 85 V N 1.344 121.251 119.914 -0.012 0.000 2.432 85 V HA 0.149 4.269 4.120 -0.001 0.000 0.275 85 V C 1.179 177.254 176.094 -0.032 0.000 1.043 85 V CA -0.194 62.089 62.300 -0.028 0.000 0.925 85 V CB 1.291 33.117 31.823 0.004 0.000 0.985 85 V HN 0.974 nan 8.190 nan 0.000 0.466 86 Q N 4.441 124.193 119.800 -0.080 0.000 2.259 86 Q HA 0.150 4.489 4.340 -0.001 0.000 0.201 86 Q C 0.654 176.617 176.000 -0.062 0.000 0.938 86 Q CA 0.792 56.551 55.803 -0.075 0.000 0.872 86 Q CB 0.563 29.234 28.738 -0.110 0.000 0.971 86 Q HN 0.674 nan 8.270 nan 0.000 0.494 87 K N 0.489 120.836 120.400 -0.088 0.000 2.535 87 K HA 0.417 4.737 4.320 -0.001 0.000 0.251 87 K C -1.754 174.850 176.600 0.006 0.000 0.942 87 K CA -0.452 55.813 56.287 -0.038 0.000 0.798 87 K CB 1.616 34.087 32.500 -0.049 0.000 1.267 87 K HN 0.079 nan 8.250 nan 0.000 0.434 88 I N 4.036 124.641 120.570 0.058 0.000 2.339 88 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 88 I C -0.708 175.495 176.117 0.144 0.000 0.994 88 I CA -0.986 60.374 61.300 0.101 0.000 1.191 88 I CB 1.912 39.963 38.000 0.084 0.000 1.343 88 I HN 0.219 nan 8.210 nan 0.000 0.458 89 V N 7.636 127.671 119.914 0.202 0.000 2.289 89 V HA 0.258 4.378 4.120 -0.001 0.000 0.272 89 V C 0.233 176.519 176.094 0.319 0.000 1.026 89 V CA -0.621 61.816 62.300 0.228 0.000 0.807 89 V CB 1.156 33.099 31.823 0.200 0.000 1.044 89 V HN 0.413 nan 8.190 nan 0.000 0.443 90 V N 2.760 122.838 119.914 0.273 0.000 3.133 90 V HA 0.212 4.331 4.120 -0.001 0.000 0.305 90 V C 0.759 177.058 176.094 0.342 0.000 1.084 90 V CA -0.648 61.815 62.300 0.271 0.000 1.089 90 V CB 0.875 32.822 31.823 0.206 0.000 1.073 90 V HN 0.763 nan 8.190 nan 0.000 0.477 91 H N 4.843 123.958 119.070 0.074 0.000 2.886 91 H HA 0.092 4.647 4.556 -0.001 0.000 0.329 91 H C -1.623 173.722 175.328 0.028 0.000 1.044 91 H CA -1.426 54.512 56.048 -0.183 0.000 1.456 91 H CB 1.785 31.237 29.762 -0.517 0.000 1.464 91 H HN 0.378 nan 8.280 nan 0.000 0.573 92 P HA -0.194 nan 4.420 nan 0.000 0.216 92 P C 0.789 178.101 177.300 0.021 0.000 1.150 92 P CA 1.294 64.291 63.100 -0.171 0.000 0.843 92 P CB 0.006 31.508 31.700 -0.331 0.000 0.787 93 Y N -2.480 117.785 120.300 -0.058 0.000 2.529 93 Y HA 0.049 4.598 4.550 -0.001 0.000 0.290 93 Y C 1.254 177.071 175.900 -0.138 0.000 1.177 93 Y CA -1.265 56.649 58.100 -0.310 0.000 1.305 93 Y CB -1.044 36.732 38.460 -1.139 0.000 1.047 93 Y HN 0.100 nan 8.280 nan 0.000 0.522 94 W N 3.038 124.411 121.300 0.122 0.000 2.210 94 W HA 0.141 4.800 4.660 -0.002 0.000 0.330 94 W C -0.542 176.026 176.519 0.082 0.000 1.334 94 W CA 0.051 57.477 57.345 0.135 0.000 1.227 94 W CB 0.598 30.141 29.460 0.139 0.000 1.178 94 W HN 0.173 nan 8.180 nan 0.000 0.560 95 N N 3.289 121.455 118.700 -0.889 0.000 2.480 95 N HA 0.145 4.884 4.740 -0.001 0.000 0.289 95 N C 0.403 175.186 175.510 -1.213 0.000 1.073 95 N CA -0.308 52.247 53.050 -0.825 0.000 0.885 95 N CB 1.601 39.858 38.487 -0.383 0.000 1.421 95 N HN 0.309 nan 8.380 nan 0.000 0.503 96 T N 0.949 114.999 114.554 -0.840 0.000 2.649 96 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 96 T C 0.452 174.951 174.700 -0.334 0.000 1.036 96 T CA 1.786 63.626 62.100 -0.434 0.000 1.157 96 T CB -0.248 68.548 68.868 -0.119 0.000 0.861 96 T HN 0.607 nan 8.240 nan 0.000 0.445 97 D N 0.813 121.041 120.400 -0.286 0.000 2.363 97 D HA 0.111 4.750 4.640 -0.001 0.000 0.226 97 D C 0.682 176.851 176.300 -0.218 0.000 1.020 97 D CA 0.524 54.407 54.000 -0.195 0.000 0.892 97 D CB 0.092 40.807 40.800 -0.141 0.000 0.900 97 D HN 0.385 nan 8.370 nan 0.000 0.531 98 D N -1.947 118.257 120.400 -0.327 0.000 2.801 98 D HA 0.541 5.181 4.640 -0.001 0.000 0.277 98 D C 0.430 176.569 176.300 -0.268 0.000 1.125 98 D CA 0.069 53.915 54.000 -0.258 0.000 1.102 98 D CB 1.785 42.470 40.800 -0.191 0.000 1.400 98 D HN -0.115 nan 8.370 nan 0.000 0.601 99 A N -1.330 121.501 122.820 0.018 0.000 3.555 99 A HA 0.236 4.555 4.320 -0.001 0.000 0.216 99 A C 1.264 178.917 177.584 0.116 0.000 0.826 99 A CA 1.246 53.325 52.037 0.070 0.000 1.969 99 A CB -2.097 16.938 19.000 0.058 0.000 0.742 99 A HN 1.901 nan 8.150 nan 0.000 0.670 100 G N -2.702 106.197 108.800 0.165 0.000 2.428 100 G HA2 0.298 4.258 3.960 -0.001 0.000 0.202 100 G HA3 0.298 4.258 3.960 -0.001 0.000 0.202 100 G C 0.367 175.443 174.900 0.293 0.000 1.247 100 G CA 0.578 45.721 45.100 0.071 0.000 1.020 100 G HN 1.887 nan 8.290 nan 0.000 0.529 101 Y N -1.292 119.092 120.300 0.139 0.000 4.324 101 Y HA -0.173 4.376 4.550 -0.001 0.000 0.224 101 Y C 0.911 176.744 175.900 -0.111 0.000 1.113 101 Y CA 1.011 59.086 58.100 -0.042 0.000 1.887 101 Y CB -1.668 36.862 38.460 0.117 0.000 1.602 101 Y HN 0.669 nan 8.280 nan 0.000 0.654 102 D N 1.656 121.988 120.400 -0.114 0.000 2.600 102 D HA 0.410 5.050 4.640 -0.001 0.000 0.226 102 D C -0.064 175.959 176.300 -0.462 0.000 1.119 102 D CA 0.481 54.186 54.000 -0.492 0.000 1.051 102 D CB -0.417 40.209 40.800 -0.289 0.000 1.106 102 D HN 0.483 nan 8.370 nan 0.000 0.491 103 I N 0.483 120.762 120.570 -0.485 0.000 2.775 103 I HA 0.613 4.782 4.170 -0.001 0.000 0.295 103 I C -1.923 174.107 176.117 -0.145 0.000 1.287 103 I CA -0.572 60.529 61.300 -0.332 0.000 1.029 103 I CB 1.751 39.456 38.000 -0.491 0.000 1.282 103 I HN 0.158 nan 8.210 nan 0.000 0.426 104 A N 7.395 130.226 122.820 0.019 0.000 2.515 104 A HA 0.815 5.135 4.320 -0.001 0.000 0.298 104 A C -2.000 175.722 177.584 0.231 0.000 1.059 104 A CA -0.558 51.582 52.037 0.173 0.000 0.698 104 A CB 1.713 20.748 19.000 0.058 0.000 1.289 104 A HN 0.624 nan 8.150 nan 0.000 0.404 105 L N 2.202 123.600 121.223 0.293 0.000 2.313 105 L HA 0.557 4.897 4.340 -0.001 0.000 0.283 105 L C -0.975 176.111 176.870 0.361 0.000 1.013 105 L CA -0.468 54.542 54.840 0.283 0.000 0.816 105 L CB 1.473 43.605 42.059 0.122 0.000 1.236 105 L HN 0.594 nan 8.230 nan 0.000 0.419 106 L N 3.699 125.118 121.223 0.327 0.000 2.313 106 L HA 0.570 4.909 4.340 -0.001 0.000 0.283 106 L C -0.012 176.813 176.870 -0.076 0.000 1.013 106 L CA -0.630 54.297 54.840 0.146 0.000 0.816 106 L CB 1.762 43.859 42.059 0.063 0.000 1.236 106 L HN 0.569 nan 8.230 nan 0.000 0.419 107 R N 3.781 124.011 120.500 -0.450 0.000 2.221 107 R HA 0.496 4.835 4.340 -0.001 0.000 0.327 107 R C -0.808 175.204 176.300 -0.479 0.000 1.033 107 R CA -0.565 54.948 56.100 -0.979 0.000 0.887 107 R CB 0.743 30.311 30.300 -1.219 0.000 1.057 107 R HN 0.606 nan 8.270 nan 0.000 0.455 108 L N 3.248 124.218 121.223 -0.421 0.000 2.395 108 L HA 0.239 4.578 4.340 -0.001 0.000 0.269 108 L C 1.737 178.489 176.870 -0.197 0.000 1.133 108 L CA -0.356 54.348 54.840 -0.227 0.000 0.812 108 L CB 0.921 42.888 42.059 -0.153 0.000 1.125 108 L HN 0.695 nan 8.230 nan 0.000 0.452 109 A N 2.106 124.852 122.820 -0.124 0.000 1.940 109 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 109 A C 0.835 178.368 177.584 -0.084 0.000 1.176 109 A CA 1.274 53.256 52.037 -0.092 0.000 0.631 109 A CB -0.252 18.715 19.000 -0.056 0.000 0.814 109 A HN 0.834 nan 8.150 nan 0.000 0.446 110 Q N -2.030 117.723 119.800 -0.079 0.000 2.553 110 Q HA 0.563 4.902 4.340 -0.001 0.000 0.293 110 Q C -1.278 174.686 176.000 -0.061 0.000 1.038 110 Q CA -0.751 55.016 55.803 -0.061 0.000 0.777 110 Q CB 1.104 29.819 28.738 -0.038 0.000 1.487 110 Q HN 0.013 nan 8.270 nan 0.000 0.426 111 S N 1.104 116.779 115.700 -0.042 0.000 2.523 111 S HA 0.325 4.794 4.470 -0.001 0.000 0.275 111 S C 0.369 174.959 174.600 -0.016 0.000 1.281 111 S CA -0.652 57.532 58.200 -0.027 0.000 1.050 111 S CB 0.649 63.843 63.200 -0.011 0.000 0.937 111 S HN 0.423 nan 8.310 nan 0.000 0.492 112 V N 2.792 122.700 119.914 -0.010 0.000 2.834 112 V HA 0.487 4.606 4.120 -0.001 0.000 0.301 112 V C 0.365 176.464 176.094 0.008 0.000 1.066 112 V CA -0.574 61.724 62.300 -0.004 0.000 1.052 112 V CB 0.719 32.541 31.823 -0.003 0.000 1.021 112 V HN 0.696 nan 8.190 nan 0.000 0.480 113 T N 5.991 120.551 114.554 0.010 0.000 2.729 113 T HA 0.473 4.822 4.350 -0.001 0.000 0.296 113 T C 0.045 174.762 174.700 0.028 0.000 0.928 113 T CA -0.150 61.961 62.100 0.018 0.000 1.045 113 T CB 0.135 69.013 68.868 0.017 0.000 0.902 113 T HN 0.574 nan 8.240 nan 0.000 0.500 114 L N 5.113 126.353 121.223 0.028 0.000 2.380 114 L HA 0.437 4.776 4.340 -0.001 0.000 0.273 114 L C 0.635 177.522 176.870 0.028 0.000 1.138 114 L CA -0.440 54.419 54.840 0.032 0.000 0.832 114 L CB 0.160 42.236 42.059 0.028 0.000 1.124 114 L HN 0.792 nan 8.230 nan 0.000 0.454 115 N N -0.854 117.864 118.700 0.030 0.000 3.517 115 N HA 0.116 4.856 4.740 -0.001 0.000 0.329 115 N C 0.292 175.772 175.510 -0.051 0.000 1.569 115 N CA -0.211 52.844 53.050 0.009 0.000 0.852 115 N CB 0.187 38.708 38.487 0.057 0.000 1.955 115 N HN 0.280 nan 8.380 nan 0.000 0.555 116 S N -1.662 113.939 115.700 -0.166 0.000 2.419 116 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 116 S C 0.770 175.104 174.600 -0.444 0.000 1.016 116 S CA 1.075 59.047 58.200 -0.380 0.000 0.974 116 S CB -0.853 62.002 63.200 -0.575 0.000 0.786 116 S HN 0.575 nan 8.310 nan 0.000 0.492 117 Y N 0.622 120.913 120.300 -0.016 0.000 2.444 117 Y HA 0.525 5.074 4.550 -0.001 0.000 0.249 117 Y C 0.216 176.129 175.900 0.021 0.000 1.134 117 Y CA -0.574 57.525 58.100 -0.002 0.000 1.261 117 Y CB 0.598 39.059 38.460 0.001 0.000 1.143 117 Y HN 0.058 nan 8.280 nan 0.000 0.523 118 V N 2.177 122.172 119.914 0.134 0.000 2.419 118 V HA 0.404 4.523 4.120 -0.001 0.000 0.287 118 V C -0.674 175.459 176.094 0.065 0.000 1.017 118 V CA -0.750 61.611 62.300 0.102 0.000 0.844 118 V CB 1.247 33.123 31.823 0.090 0.000 1.011 118 V HN 0.041 nan 8.190 nan 0.000 0.429 119 Q N 3.316 123.159 119.800 0.072 0.000 2.501 119 Q HA 0.611 4.951 4.340 -0.001 0.000 0.288 119 Q C -1.090 174.960 176.000 0.084 0.000 1.051 119 Q CA -0.821 55.019 55.803 0.062 0.000 0.788 119 Q CB 3.391 32.153 28.738 0.041 0.000 1.469 119 Q HN 0.559 nan 8.270 nan 0.000 0.416 120 L N 0.842 122.112 121.223 0.077 0.000 2.349 120 L HA 0.415 4.755 4.340 -0.001 0.000 0.275 120 L C 0.957 177.890 176.870 0.105 0.000 1.115 120 L CA -0.455 54.439 54.840 0.089 0.000 0.820 120 L CB 0.573 42.676 42.059 0.075 0.000 1.135 120 L HN 0.666 nan 8.230 nan 0.000 0.445 121 G N 2.413 111.286 108.800 0.121 0.000 2.442 121 G HA2 0.382 4.342 3.960 -0.001 0.000 0.249 121 G HA3 0.382 4.342 3.960 -0.001 0.000 0.249 121 G C -0.309 174.660 174.900 0.115 0.000 1.263 121 G CA -0.406 44.780 45.100 0.143 0.000 0.846 121 G HN 0.338 nan 8.290 nan 0.000 0.555 122 V N 3.408 123.401 119.914 0.133 0.000 2.461 122 V HA 0.257 4.376 4.120 -0.001 0.000 0.275 122 V C 0.537 176.679 176.094 0.080 0.000 1.047 122 V CA -0.297 62.065 62.300 0.103 0.000 0.955 122 V CB 0.841 32.734 31.823 0.118 0.000 0.988 122 V HN 0.483 nan 8.190 nan 0.000 0.471 123 L N 7.244 128.489 121.223 0.037 0.000 2.343 123 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 123 L C -2.020 174.820 176.870 -0.050 0.000 1.056 123 L CA -1.774 53.060 54.840 -0.011 0.000 0.804 123 L CB 1.407 43.459 42.059 -0.011 0.000 1.203 123 L HN 0.442 nan 8.230 nan 0.000 0.440 124 P HA 0.193 nan 4.420 nan 0.000 0.276 124 P C -0.826 176.411 177.300 -0.105 0.000 1.244 124 P CA -0.720 62.256 63.100 -0.206 0.000 0.801 124 P CB 0.691 32.022 31.700 -0.615 0.000 1.006 125 R N 1.075 121.543 120.500 -0.054 0.000 2.694 125 R HA 0.387 4.726 4.340 -0.001 0.000 0.268 125 R C -0.041 176.239 176.300 -0.033 0.000 1.061 125 R CA -0.378 55.706 56.100 -0.027 0.000 1.133 125 R CB 0.052 30.349 30.300 -0.004 0.000 1.020 125 R HN 0.586 nan 8.270 nan 0.000 0.475 126 A N 2.115 124.923 122.820 -0.021 0.000 2.520 126 A HA 0.348 4.668 4.320 -0.001 0.000 0.245 126 A C 1.192 178.763 177.584 -0.021 0.000 1.072 126 A CA 0.640 52.665 52.037 -0.020 0.000 0.761 126 A CB -0.284 18.709 19.000 -0.012 0.000 1.004 126 A HN 1.138 nan 8.150 nan 0.000 0.499 127 G N 2.103 110.885 108.800 -0.029 0.000 2.179 127 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.260 127 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.260 127 G C 0.408 175.300 174.900 -0.012 0.000 0.977 127 G CA 0.446 45.529 45.100 -0.030 0.000 0.641 127 G HN 1.228 nan 8.290 nan 0.000 0.533 128 T N 2.287 116.842 114.554 0.002 0.000 2.817 128 T HA 0.482 4.831 4.350 -0.001 0.000 0.295 128 T C 0.430 175.174 174.700 0.075 0.000 0.958 128 T CA 0.310 62.438 62.100 0.047 0.000 1.157 128 T CB 1.024 69.941 68.868 0.081 0.000 0.898 128 T HN 0.247 nan 8.240 nan 0.000 0.536 129 I N 4.356 124.959 120.570 0.055 0.000 2.406 129 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 129 I C 0.293 176.426 176.117 0.026 0.000 0.999 129 I CA -1.025 60.299 61.300 0.041 0.000 1.124 129 I CB 1.243 39.248 38.000 0.008 0.000 1.289 129 I HN 0.494 nan 8.210 nan 0.000 0.441 130 L N 4.390 125.614 121.223 0.002 0.000 2.418 130 L HA 0.525 4.864 4.340 -0.001 0.000 0.265 130 L C 0.927 177.770 176.870 -0.044 0.000 1.143 130 L CA -0.469 54.334 54.840 -0.060 0.000 0.809 130 L CB 1.109 43.075 42.059 -0.156 0.000 1.124 130 L HN 0.719 nan 8.230 nan 0.000 0.456 131 A N 2.260 125.052 122.820 -0.048 0.000 2.313 131 A HA 0.170 4.489 4.320 -0.001 0.000 0.261 131 A C -0.007 177.550 177.584 -0.045 0.000 1.090 131 A CA -0.397 51.619 52.037 -0.035 0.000 0.807 131 A CB 0.121 19.104 19.000 -0.028 0.000 1.055 131 A HN 0.784 nan 8.150 nan 0.000 0.492 132 N N 0.231 118.909 118.700 -0.037 0.000 2.407 132 N HA 0.001 4.741 4.740 -0.001 0.000 0.250 132 N C 0.432 175.914 175.510 -0.048 0.000 1.236 132 N CA 1.317 54.340 53.050 -0.046 0.000 0.879 132 N CB -0.015 38.447 38.487 -0.042 0.000 1.088 132 N HN 0.729 nan 8.380 nan 0.000 0.450 133 N N 0.220 118.883 118.700 -0.061 0.000 2.747 133 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 133 N C -1.305 174.168 175.510 -0.061 0.000 1.107 133 N CA 0.886 53.901 53.050 -0.059 0.000 0.707 133 N CB -1.238 37.233 38.487 -0.026 0.000 1.054 133 N HN 0.444 nan 8.380 nan 0.000 0.555 134 S N 0.816 116.464 115.700 -0.087 0.000 2.572 134 S HA 0.286 4.756 4.470 -0.001 0.000 0.279 134 S C -2.269 172.271 174.600 -0.100 0.000 1.341 134 S CA -0.611 57.538 58.200 -0.085 0.000 1.043 134 S CB 0.881 64.008 63.200 -0.120 0.000 0.887 134 S HN 0.158 nan 8.310 nan 0.000 0.516 135 P HA 0.333 nan 4.420 nan 0.000 0.280 135 P C -1.030 176.300 177.300 0.049 0.000 1.300 135 P CA -0.198 62.960 63.100 0.097 0.000 0.785 135 P CB -0.241 31.596 31.700 0.229 0.000 0.874 136 c N 3.955 122.455 118.600 -0.166 0.000 2.994 136 c HA 0.607 5.177 4.570 -0.001 0.000 0.304 136 c C -0.822 173.098 174.090 -0.284 0.000 1.273 136 c CA -0.462 55.797 56.329 -0.116 0.000 1.537 136 c CB 1.393 43.771 42.510 -0.220 0.000 2.001 136 c HN 0.458 nan 8.230 nan 0.000 0.471 137 Y N 0.803 121.120 120.300 0.029 0.000 2.406 137 Y HA 0.643 5.192 4.550 -0.001 0.000 0.340 137 Y C -0.072 175.739 175.900 -0.149 0.000 0.975 137 Y CA -0.592 57.488 58.100 -0.033 0.000 1.056 137 Y CB 1.362 39.767 38.460 -0.092 0.000 1.210 137 Y HN 0.641 nan 8.280 nan 0.000 0.448 138 I N 4.008 124.603 120.570 0.042 0.000 2.392 138 I HA 0.553 4.722 4.170 -0.001 0.000 0.295 138 I C -0.602 175.463 176.117 -0.087 0.000 0.985 138 I CA -0.221 61.073 61.300 -0.011 0.000 1.221 138 I CB 0.990 39.055 38.000 0.108 0.000 1.366 138 I HN 0.784 nan 8.210 nan 0.000 0.467 139 T N 2.853 117.311 114.554 -0.161 0.000 2.908 139 T HA 0.944 5.294 4.350 -0.001 0.000 0.290 139 T C -0.286 174.319 174.700 -0.160 0.000 1.034 139 T CA -0.633 61.324 62.100 -0.238 0.000 1.010 139 T CB 1.954 70.572 68.868 -0.418 0.000 1.068 139 T HN 1.040 nan 8.240 nan 0.000 0.481 140 G N -0.096 108.553 108.800 -0.251 0.000 2.328 140 G HA2 0.347 4.306 3.960 -0.001 0.000 0.299 140 G HA3 0.347 4.306 3.960 -0.001 0.000 0.299 140 G C -1.116 173.646 174.900 -0.231 0.000 1.435 140 G CA -0.875 44.133 45.100 -0.154 0.000 0.865 140 G HN 0.679 nan 8.290 nan 0.000 0.601 141 W N 1.099 122.348 121.300 -0.085 0.000 3.123 141 W HA 0.361 5.021 4.660 -0.001 0.000 0.383 141 W C 1.230 177.674 176.519 -0.126 0.000 1.102 141 W CA -0.097 57.130 57.345 -0.196 0.000 1.865 141 W CB 0.908 30.069 29.460 -0.499 0.000 1.111 141 W HN 0.868 nan 8.180 nan 0.000 0.621 142 G N 1.085 109.995 108.800 0.183 0.000 2.647 142 G HA2 0.174 4.133 3.960 -0.001 0.000 0.271 142 G HA3 0.174 4.133 3.960 -0.001 0.000 0.271 142 G C 0.130 175.101 174.900 0.118 0.000 1.300 142 G CA -0.604 44.600 45.100 0.174 0.000 0.997 142 G HN -0.052 nan 8.290 nan 0.000 0.533 143 L N 0.223 121.512 121.223 0.110 0.000 2.540 143 L HA 0.001 4.340 4.340 -0.001 0.000 0.276 143 L C 2.175 179.086 176.870 0.068 0.000 1.212 143 L CA 0.519 55.410 54.840 0.085 0.000 0.893 143 L CB 0.674 42.782 42.059 0.081 0.000 1.138 143 L HN 0.840 nan 8.230 nan 0.000 0.491 144 T N 0.070 114.659 114.554 0.058 0.000 3.067 144 T HA 0.089 4.438 4.350 -0.001 0.000 0.261 144 T C 0.963 175.691 174.700 0.046 0.000 1.110 144 T CA 0.336 62.465 62.100 0.048 0.000 1.113 144 T CB 0.360 69.253 68.868 0.042 0.000 0.917 144 T HN 0.564 nan 8.240 nan 0.000 0.499 148 N N 0.359 119.088 118.700 0.048 0.000 2.782 148 N HA -0.152 4.588 4.740 -0.001 0.000 0.251 148 N C 0.682 176.218 175.510 0.044 0.000 1.101 148 N CA 1.525 54.602 53.050 0.045 0.000 0.764 148 N CB -0.992 37.518 38.487 0.037 0.000 1.122 148 N HN 0.880 nan 8.380 nan 0.000 0.561 149 G N -0.097 108.731 108.800 0.047 0.000 2.975 149 G HA2 0.466 4.425 3.960 -0.001 0.000 0.159 149 G HA3 0.466 4.425 3.960 -0.001 0.000 0.159 149 G C 0.146 175.076 174.900 0.051 0.000 1.525 149 G CA 0.283 45.410 45.100 0.045 0.000 1.075 149 G HN 0.367 nan 8.290 nan 0.000 0.574 150 Q N -1.299 118.532 119.800 0.052 0.000 2.458 150 Q HA 0.654 4.993 4.340 -0.001 0.000 0.282 150 Q C -0.900 175.139 176.000 0.066 0.000 1.106 150 Q CA -0.952 54.886 55.803 0.057 0.000 0.814 150 Q CB 1.908 30.675 28.738 0.048 0.000 1.425 150 Q HN 0.332 nan 8.270 nan 0.000 0.437 151 L N 1.337 122.605 121.223 0.074 0.000 2.483 151 L HA 0.363 4.703 4.340 -0.001 0.000 0.276 151 L C 0.246 177.160 176.870 0.073 0.000 1.213 151 L CA -0.316 54.574 54.840 0.084 0.000 0.843 151 L CB 0.535 42.644 42.059 0.083 0.000 1.107 151 L HN 0.844 nan 8.230 nan 0.000 0.487 152 A N 2.501 125.376 122.820 0.091 0.000 2.354 152 A HA 0.220 4.540 4.320 -0.001 0.000 0.269 152 A C 0.718 178.386 177.584 0.139 0.000 1.109 152 A CA -0.298 51.794 52.037 0.091 0.000 0.800 152 A CB 0.712 19.751 19.000 0.064 0.000 1.045 152 A HN 0.909 nan 8.150 nan 0.000 0.489 153 Q N 0.092 119.950 119.800 0.096 0.000 2.137 153 Q HA -0.015 4.324 4.340 -0.001 0.000 0.198 153 Q C 0.567 176.656 176.000 0.148 0.000 0.960 153 Q CA 1.511 57.367 55.803 0.088 0.000 0.847 153 Q CB -0.065 28.698 28.738 0.043 0.000 0.915 153 Q HN 0.932 nan 8.270 nan 0.000 0.448 154 T N -1.603 112.993 114.554 0.070 0.000 2.918 154 T HA 0.442 4.792 4.350 -0.001 0.000 0.286 154 T C -0.303 174.241 174.700 -0.260 0.000 1.026 154 T CA -0.978 61.054 62.100 -0.114 0.000 1.031 154 T CB 1.579 70.323 68.868 -0.208 0.000 1.046 154 T HN 0.001 nan 8.240 nan 0.000 0.479 155 L N 2.751 123.630 121.223 -0.572 0.000 2.584 155 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 155 L C 0.094 176.744 176.870 -0.367 0.000 1.195 155 L CA 0.804 55.143 54.840 -0.834 0.000 0.920 155 L CB -0.190 41.435 42.059 -0.723 0.000 1.173 155 L HN 0.610 nan 8.230 nan 0.000 0.489 156 Q N 4.786 124.378 119.800 -0.347 0.000 2.248 156 Q HA 0.468 4.807 4.340 -0.001 0.000 0.263 156 Q C -0.974 174.956 176.000 -0.116 0.000 1.007 156 Q CA -0.571 55.146 55.803 -0.143 0.000 0.877 156 Q CB 2.011 30.699 28.738 -0.082 0.000 1.315 156 Q HN 0.757 nan 8.270 nan 0.000 0.454 157 Q N -0.926 118.866 119.800 -0.015 0.000 2.389 157 Q HA 0.865 5.205 4.340 -0.001 0.000 0.277 157 Q C -1.803 174.285 176.000 0.147 0.000 1.082 157 Q CA -1.099 54.721 55.803 0.030 0.000 0.810 157 Q CB 2.254 31.027 28.738 0.057 0.000 1.374 157 Q HN 0.546 nan 8.270 nan 0.000 0.422 158 A N 1.827 124.784 122.820 0.228 0.000 2.455 158 A HA 0.472 4.791 4.320 -0.001 0.000 0.300 158 A C -2.070 175.684 177.584 0.283 0.000 1.040 158 A CA -0.637 51.553 52.037 0.254 0.000 0.697 158 A CB 1.254 20.333 19.000 0.133 0.000 1.265 158 A HN 0.701 nan 8.150 nan 0.000 0.407 159 Y N 2.334 122.667 120.300 0.055 0.000 2.537 159 Y HA 0.490 5.039 4.550 -0.001 0.000 0.339 159 Y C -0.910 174.873 175.900 -0.196 0.000 1.066 159 Y CA -0.332 57.558 58.100 -0.350 0.000 1.357 159 Y CB 0.543 38.855 38.460 -0.247 0.000 1.175 159 Y HN 0.472 nan 8.280 nan 0.000 0.525 160 L N 10.408 131.232 121.223 -0.665 0.000 2.442 160 L HA 0.470 4.809 4.340 -0.001 0.000 0.261 160 L C -2.433 174.086 176.870 -0.584 0.000 1.000 160 L CA -2.048 52.509 54.840 -0.471 0.000 0.882 160 L CB 1.400 43.359 42.059 -0.166 0.000 1.207 160 L HN 0.503 nan 8.230 nan 0.000 0.443 161 P HA 0.187 nan 4.420 nan 0.000 0.271 161 P C -0.213 176.942 177.300 -0.243 0.000 1.216 161 P CA -0.277 62.549 63.100 -0.457 0.000 0.776 161 P CB 0.458 31.953 31.700 -0.342 0.000 0.881 162 T N -0.631 113.805 114.554 -0.195 0.000 2.898 162 T HA 0.325 4.674 4.350 -0.001 0.000 0.301 162 T C -0.045 174.601 174.700 -0.090 0.000 1.049 162 T CA -0.476 61.544 62.100 -0.133 0.000 1.095 162 T CB 0.120 68.906 68.868 -0.137 0.000 0.976 162 T HN 0.122 nan 8.240 nan 0.000 0.539 163 V N 3.918 123.794 119.914 -0.062 0.000 2.350 163 V HA 0.306 4.425 4.120 -0.001 0.000 0.285 163 V C 0.099 176.149 176.094 -0.072 0.000 1.014 163 V CA -1.191 61.058 62.300 -0.085 0.000 0.831 163 V CB 0.800 32.563 31.823 -0.100 0.000 1.000 163 V HN 1.132 nan 8.190 nan 0.000 0.433 164 D N 2.923 123.279 120.400 -0.073 0.000 2.390 164 D HA -0.133 4.507 4.640 -0.001 0.000 0.236 164 D C 1.036 177.331 176.300 -0.009 0.000 1.189 164 D CA -0.043 53.944 54.000 -0.022 0.000 0.887 164 D CB 0.707 41.500 40.800 -0.012 0.000 1.198 164 D HN 0.500 nan 8.370 nan 0.000 0.444 165 Y N 1.777 122.047 120.300 -0.049 0.000 2.102 165 Y HA -0.286 4.263 4.550 -0.001 0.000 0.280 165 Y C 2.498 178.378 175.900 -0.033 0.000 1.178 165 Y CA 2.970 61.051 58.100 -0.032 0.000 1.146 165 Y CB -0.712 37.736 38.460 -0.021 0.000 0.968 165 Y HN 0.525 nan 8.280 nan 0.000 0.504 166 A N 0.291 123.081 122.820 -0.050 0.000 1.917 166 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 166 A C 2.306 179.771 177.584 -0.199 0.000 1.182 166 A CA 2.362 54.329 52.037 -0.117 0.000 0.633 166 A CB -1.136 17.857 19.000 -0.011 0.000 0.819 166 A HN 0.612 nan 8.150 nan 0.000 0.448 167 I N -1.675 118.766 120.570 -0.215 0.000 2.277 167 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 167 I C 2.596 178.444 176.117 -0.448 0.000 1.094 167 I CA 0.864 61.966 61.300 -0.329 0.000 1.393 167 I CB -0.517 37.243 38.000 -0.400 0.000 1.078 167 I HN 0.475 nan 8.210 nan 0.000 0.417 168 c N 1.168 119.554 118.600 -0.358 0.000 2.422 168 c HA -0.096 4.474 4.570 -0.001 0.000 0.279 168 c C 2.538 176.600 174.090 -0.046 0.000 1.305 168 c CA 1.301 57.524 56.329 -0.177 0.000 1.757 168 c CB -1.125 41.363 42.510 -0.037 0.000 1.962 168 c HN 0.584 nan 8.230 nan 0.000 0.499 169 S N 0.280 115.818 115.700 -0.269 0.000 3.811 169 S HA 0.182 4.651 4.470 -0.001 0.000 0.205 169 S C 0.860 175.395 174.600 -0.108 0.000 1.445 169 S CA 0.671 58.706 58.200 -0.274 0.000 1.097 169 S CB -0.465 62.280 63.200 -0.758 0.000 1.350 169 S HN 0.681 nan 8.310 nan 0.000 0.471 170 S N -0.258 115.464 115.700 0.038 0.000 2.434 170 S HA -0.310 4.159 4.470 -0.001 0.000 0.303 170 S C 0.620 175.102 174.600 -0.196 0.000 1.373 170 S CA 2.474 60.638 58.200 -0.061 0.000 1.298 170 S CB -1.319 61.853 63.200 -0.046 0.000 1.581 170 S HN 0.845 nan 8.310 nan 0.000 0.788 171 Y N -1.654 118.593 120.300 -0.089 0.000 2.955 171 Y HA 0.388 4.937 4.550 -0.001 0.000 0.238 171 Y C 1.820 177.604 175.900 -0.193 0.000 0.940 171 Y CA -0.208 57.816 58.100 -0.127 0.000 1.389 171 Y CB -0.542 37.907 38.460 -0.018 0.000 1.100 171 Y HN 0.130 nan 8.280 nan 0.000 0.558 172 W N 0.303 121.722 121.300 0.198 0.000 3.077 172 W HA 0.306 4.965 4.660 -0.002 0.000 0.266 172 W C 1.326 177.892 176.519 0.078 0.000 1.300 172 W CA 0.981 58.401 57.345 0.125 0.000 1.586 172 W CB -0.105 29.439 29.460 0.141 0.000 1.103 172 W HN 0.682 nan 8.180 nan 0.000 0.652 173 G N 0.807 109.753 108.800 0.242 0.000 2.583 173 G HA2 -0.479 3.480 3.960 -0.001 0.000 0.292 173 G HA3 -0.479 3.480 3.960 -0.001 0.000 0.292 173 G C 1.054 176.033 174.900 0.131 0.000 1.203 173 G CA 0.748 45.932 45.100 0.139 0.000 0.987 173 G HN 0.212 nan 8.290 nan 0.000 0.554 174 S N -0.531 115.241 115.700 0.121 0.000 2.527 174 S HA 0.070 4.540 4.470 -0.001 0.000 0.222 174 S C 2.347 177.028 174.600 0.135 0.000 0.985 174 S CA 1.812 60.078 58.200 0.109 0.000 0.921 174 S CB -0.499 62.748 63.200 0.079 0.000 0.772 174 S HN 0.876 nan 8.310 nan 0.000 0.529 175 T N 1.166 115.833 114.554 0.187 0.000 2.803 175 T HA 0.015 4.364 4.350 -0.001 0.000 0.269 175 T C 0.684 175.483 174.700 0.166 0.000 1.052 175 T CA 0.880 63.089 62.100 0.181 0.000 1.136 175 T CB -0.133 68.932 68.868 0.329 0.000 0.864 175 T HN 0.203 nan 8.240 nan 0.000 0.467 176 V N 1.884 121.912 119.914 0.191 0.000 2.617 176 V HA 0.372 4.491 4.120 -0.001 0.000 0.298 176 V C -0.132 176.087 176.094 0.210 0.000 1.048 176 V CA -0.581 61.806 62.300 0.146 0.000 0.964 176 V CB 1.622 33.495 31.823 0.082 0.000 1.004 176 V HN 0.179 nan 8.190 nan 0.000 0.466 177 K N 2.619 123.144 120.400 0.209 0.000 2.331 177 K HA 0.362 4.681 4.320 -0.001 0.000 0.238 177 K C 0.755 177.460 176.600 0.175 0.000 1.058 177 K CA -0.845 55.579 56.287 0.228 0.000 0.871 177 K CB 0.604 33.140 32.500 0.061 0.000 1.292 177 K HN 0.519 nan 8.250 nan 0.000 0.470 178 N N 0.716 119.322 118.700 -0.156 0.000 2.459 178 N HA -0.116 4.623 4.740 -0.001 0.000 0.181 178 N C 0.504 175.904 175.510 -0.182 0.000 1.046 178 N CA 0.782 53.578 53.050 -0.423 0.000 0.904 178 N CB 0.322 38.434 38.487 -0.626 0.000 0.964 178 N HN 0.518 nan 8.380 nan 0.000 0.444 179 S N -0.371 115.257 115.700 -0.120 0.000 2.660 179 S HA 0.244 4.714 4.470 -0.001 0.000 0.227 179 S C 0.456 175.052 174.600 -0.008 0.000 0.948 179 S CA -0.489 57.654 58.200 -0.095 0.000 0.948 179 S CB -0.104 62.989 63.200 -0.178 0.000 0.779 179 S HN 0.137 nan 8.310 nan 0.000 0.487 180 M N 0.604 120.209 119.600 0.007 0.000 2.690 180 M HA 0.623 5.102 4.480 -0.001 0.000 0.302 180 M C -1.390 174.936 176.300 0.044 0.000 1.234 180 M CA -0.980 54.330 55.300 0.018 0.000 0.853 180 M CB 2.397 34.981 32.600 -0.026 0.000 1.748 180 M HN -0.148 nan 8.290 nan 0.000 0.469 181 V N 0.510 120.461 119.914 0.061 0.000 2.540 181 V HA 0.450 4.569 4.120 -0.001 0.000 0.302 181 V C -0.902 175.280 176.094 0.146 0.000 1.035 181 V CA -0.766 61.578 62.300 0.074 0.000 0.873 181 V CB 1.888 33.715 31.823 0.006 0.000 0.992 181 V HN 0.987 nan 8.190 nan 0.000 0.428 182 c N 3.716 122.369 118.600 0.089 0.000 2.358 182 c HA 0.953 5.523 4.570 -0.001 0.000 0.342 182 c C 0.472 174.633 174.090 0.118 0.000 1.234 182 c CA -0.459 55.941 56.329 0.119 0.000 1.969 182 c CB 0.550 43.111 42.510 0.084 0.000 2.346 182 c HN 1.067 nan 8.230 nan 0.000 0.525 183 A N 2.600 125.554 122.820 0.223 0.000 2.488 183 A HA 0.875 5.194 4.320 -0.001 0.000 0.295 183 A C -0.016 177.647 177.584 0.132 0.000 1.045 183 A CA 0.516 52.625 52.037 0.119 0.000 0.703 183 A CB 0.784 19.791 19.000 0.012 0.000 1.271 183 A HN 2.396 nan 8.150 nan 0.000 0.400 184 G N 1.122 109.943 108.800 0.036 0.000 2.516 184 G HA2 0.480 4.440 3.960 -0.001 0.000 0.220 184 G HA3 0.480 4.440 3.960 -0.001 0.000 0.220 184 G C 1.268 176.224 174.900 0.092 0.000 1.165 184 G CA 1.272 46.397 45.100 0.042 0.000 1.013 184 G HN 2.847 nan 8.290 nan 0.000 0.590 185 G N -0.615 108.245 108.800 0.101 0.000 2.131 185 G HA2 0.046 4.006 3.960 -0.001 0.000 0.223 185 G HA3 0.046 4.006 3.960 -0.001 0.000 0.223 185 G C 0.706 175.643 174.900 0.061 0.000 0.990 185 G CA 1.348 46.513 45.100 0.109 0.000 0.671 185 G HN 2.244 nan 8.290 nan 0.000 0.521 186 D N -0.051 120.378 120.400 0.048 0.000 2.340 186 D HA 0.362 5.002 4.640 -0.001 0.000 0.220 186 D C 1.767 178.079 176.300 0.019 0.000 1.039 186 D CA 0.650 54.670 54.000 0.035 0.000 0.866 186 D CB -0.575 40.248 40.800 0.040 0.000 0.913 186 D HN 1.601 nan 8.370 nan 0.000 0.523 187 G N 0.921 109.730 108.800 0.014 0.000 2.160 187 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.244 187 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.244 187 G C -0.037 174.874 174.900 0.018 0.000 1.022 187 G CA -0.102 45.001 45.100 0.005 0.000 0.741 187 G HN 0.478 nan 8.290 nan 0.000 0.508 188 R N 0.224 120.754 120.500 0.049 0.000 2.547 188 R HA 0.349 4.688 4.340 -0.001 0.000 0.269 188 R C 0.939 177.271 176.300 0.054 0.000 0.968 188 R CA 1.334 57.467 56.100 0.056 0.000 1.101 188 R CB 0.283 30.623 30.300 0.066 0.000 0.898 188 R HN 1.358 nan 8.270 nan 0.000 0.416 189 S N -0.436 115.298 115.700 0.056 0.000 2.645 189 S HA 0.476 4.945 4.470 -0.001 0.000 0.268 189 S C -0.392 174.235 174.600 0.046 0.000 1.110 189 S CA -0.814 57.418 58.200 0.054 0.000 0.823 189 S CB 0.600 63.832 63.200 0.054 0.000 1.091 189 S HN 0.815 nan 8.310 nan 0.000 0.466 190 G N -0.538 108.275 108.800 0.021 0.000 2.572 190 G HA2 0.576 4.535 3.960 -0.001 0.000 0.261 190 G HA3 0.576 4.535 3.960 -0.001 0.000 0.261 190 G C -0.205 174.711 174.900 0.025 0.000 1.197 190 G CA -0.174 44.930 45.100 0.006 0.000 0.870 190 G HN 1.124 nan 8.290 nan 0.000 0.548 191 c N -0.763 117.865 118.600 0.046 0.000 3.285 191 c HA 0.552 5.122 4.570 -0.001 0.000 0.320 191 c C -0.332 173.811 174.090 0.089 0.000 1.411 191 c CA -0.708 55.662 56.329 0.067 0.000 1.429 191 c CB 1.416 43.968 42.510 0.070 0.000 1.812 191 c HN 0.809 nan 8.230 nan 0.000 0.454 192 Q N 0.765 120.626 119.800 0.102 0.000 2.269 192 Q HA 0.394 4.733 4.340 -0.001 0.000 0.300 192 Q C 1.000 177.088 176.000 0.148 0.000 1.070 192 Q CA 2.152 58.028 55.803 0.122 0.000 0.957 192 Q CB 0.143 28.949 28.738 0.113 0.000 1.131 192 Q HN 1.390 nan 8.270 nan 0.000 0.377 193 G N 2.584 111.485 108.800 0.167 0.000 2.195 193 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.224 193 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.224 193 G C 0.466 175.555 174.900 0.315 0.000 0.990 193 G CA 0.139 45.390 45.100 0.252 0.000 0.639 193 G HN 0.628 nan 8.290 nan 0.000 0.514 194 D N 0.865 121.385 120.400 0.200 0.000 2.366 194 D HA 0.173 4.813 4.640 -0.001 0.000 0.205 194 D C 1.684 178.056 176.300 0.121 0.000 1.022 194 D CA 0.976 55.077 54.000 0.169 0.000 0.868 194 D CB 0.237 41.093 40.800 0.093 0.000 0.953 194 D HN 0.607 nan 8.370 nan 0.000 0.514 195 S N -0.876 114.886 115.700 0.103 0.000 2.576 195 S HA 0.445 4.914 4.470 -0.001 0.000 0.276 195 S C 1.423 176.059 174.600 0.060 0.000 1.339 195 S CA 0.099 58.350 58.200 0.085 0.000 1.039 195 S CB 1.763 65.069 63.200 0.178 0.000 0.902 195 S HN 0.314 nan 8.310 nan 0.000 0.516 196 G N 1.444 110.274 108.800 0.051 0.000 2.234 196 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.235 196 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.235 196 G C 0.482 175.413 174.900 0.052 0.000 0.997 196 G CA -0.111 45.004 45.100 0.025 0.000 0.623 196 G HN 1.301 nan 8.290 nan 0.000 0.514 197 G N 0.850 109.695 108.800 0.075 0.000 2.616 197 G HA2 0.609 4.569 3.960 -0.001 0.000 0.268 197 G HA3 0.609 4.569 3.960 -0.001 0.000 0.268 197 G C -2.038 172.880 174.900 0.030 0.000 1.213 197 G CA -0.258 44.887 45.100 0.075 0.000 0.926 197 G HN 0.354 nan 8.290 nan 0.000 0.523 198 P HA 0.328 nan 4.420 nan 0.000 0.282 198 P C -1.028 176.031 177.300 -0.401 0.000 1.259 198 P CA -0.636 62.311 63.100 -0.256 0.000 0.826 198 P CB 1.943 33.347 31.700 -0.493 0.000 1.064 199 L N 3.016 123.979 121.223 -0.432 0.000 2.366 199 L HA 0.326 4.665 4.340 -0.001 0.000 0.266 199 L C -0.215 176.423 176.870 -0.387 0.000 1.010 199 L CA -0.443 54.104 54.840 -0.488 0.000 0.879 199 L CB -0.125 41.426 42.059 -0.846 0.000 1.228 199 L HN 0.323 nan 8.230 nan 0.000 0.439 200 H N 3.838 122.835 119.070 -0.121 0.000 2.800 200 H HA 0.286 4.841 4.556 -0.001 0.000 0.291 200 H C -0.648 174.820 175.328 0.234 0.000 1.076 200 H CA -0.497 55.592 56.048 0.068 0.000 1.452 200 H CB 0.562 30.303 29.762 -0.034 0.000 1.461 200 H HN 0.525 nan 8.280 nan 0.000 0.488 201 c N 4.585 123.412 118.600 0.379 0.000 2.379 201 c HA 0.164 4.733 4.570 -0.001 0.000 0.323 201 c C 0.481 174.703 174.090 0.220 0.000 1.262 201 c CA -0.982 55.480 56.329 0.221 0.000 1.581 201 c CB 1.036 43.444 42.510 -0.171 0.000 2.221 201 c HN 0.647 nan 8.230 nan 0.000 0.497 202 L N 4.440 125.699 121.223 0.060 0.000 2.407 202 L HA 0.512 4.851 4.340 -0.001 0.000 0.282 202 L C -0.431 176.354 176.870 -0.142 0.000 1.110 202 L CA 0.631 55.307 54.840 -0.272 0.000 0.863 202 L CB 0.202 42.006 42.059 -0.426 0.000 1.207 202 L HN 0.565 nan 8.230 nan 0.000 0.454 203 V N 5.772 125.629 119.914 -0.094 0.000 2.443 203 V HA 0.359 4.478 4.120 -0.001 0.000 0.293 203 V C 0.235 176.310 176.094 -0.031 0.000 1.021 203 V CA -0.837 61.438 62.300 -0.042 0.000 0.848 203 V CB 1.179 33.016 31.823 0.024 0.000 0.998 203 V HN 0.887 nan 8.190 nan 0.000 0.424 204 N N 3.975 122.652 118.700 -0.039 0.000 2.758 204 N HA -0.208 4.531 4.740 -0.001 0.000 0.248 204 N C 1.104 176.588 175.510 -0.044 0.000 1.076 204 N CA 0.689 53.721 53.050 -0.030 0.000 0.696 204 N CB -0.794 37.688 38.487 -0.008 0.000 0.979 204 N HN 1.409 nan 8.380 nan 0.000 0.550 205 G N -0.664 108.088 108.800 -0.080 0.000 2.184 205 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.264 205 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.264 205 G C -0.135 174.693 174.900 -0.120 0.000 0.975 205 G CA 0.880 45.922 45.100 -0.097 0.000 0.642 205 G HN 0.658 nan 8.290 nan 0.000 0.536 206 Q N -0.596 119.141 119.800 -0.106 0.000 2.353 206 Q HA 0.620 4.959 4.340 -0.001 0.000 0.268 206 Q C -1.059 174.910 176.000 -0.051 0.000 1.045 206 Q CA -1.084 54.686 55.803 -0.054 0.000 0.811 206 Q CB 1.241 29.990 28.738 0.020 0.000 1.305 206 Q HN 0.193 nan 8.270 nan 0.000 0.447 207 Y N 1.053 121.430 120.300 0.130 0.000 2.359 207 Y HA 0.503 5.052 4.550 -0.001 0.000 0.334 207 Y C 0.215 176.249 175.900 0.224 0.000 1.058 207 Y CA 0.174 58.400 58.100 0.210 0.000 1.244 207 Y CB 1.557 40.188 38.460 0.285 0.000 1.187 207 Y HN 0.647 nan 8.280 nan 0.000 0.510 208 A N 2.440 125.519 122.820 0.431 0.000 2.401 208 A HA 0.694 5.013 4.320 -0.001 0.000 0.310 208 A C -1.304 176.495 177.584 0.359 0.000 1.075 208 A CA -0.848 51.396 52.037 0.346 0.000 0.746 208 A CB 0.980 20.144 19.000 0.273 0.000 1.277 208 A HN 0.462 nan 8.150 nan 0.000 0.425 209 V N 3.627 123.662 119.914 0.201 0.000 2.352 209 V HA 0.098 4.217 4.120 -0.001 0.000 0.253 209 V C 0.912 177.019 176.094 0.021 0.000 1.083 209 V CA 0.210 62.561 62.300 0.085 0.000 0.993 209 V CB -0.943 30.908 31.823 0.045 0.000 1.111 209 V HN 0.990 nan 8.190 nan 0.000 0.490 210 H N 2.961 121.996 119.070 -0.060 0.000 2.551 210 H HA 0.288 4.843 4.556 -0.001 0.000 0.266 210 H C 1.074 176.341 175.328 -0.101 0.000 0.964 210 H CA 0.703 56.709 56.048 -0.070 0.000 1.180 210 H CB 1.265 30.976 29.762 -0.084 0.000 1.408 210 H HN 0.716 nan 8.280 nan 0.000 0.563 211 G N 0.062 108.829 108.800 -0.055 0.000 2.677 211 G HA2 0.420 4.380 3.960 -0.001 0.000 0.291 211 G HA3 0.420 4.380 3.960 -0.001 0.000 0.291 211 G C -1.644 173.289 174.900 0.054 0.000 1.435 211 G CA -0.424 44.659 45.100 -0.028 0.000 0.826 211 G HN -0.016 nan 8.290 nan 0.000 0.491 212 V N 0.862 120.861 119.914 0.143 0.000 2.444 212 V HA 0.387 4.506 4.120 -0.001 0.000 0.294 212 V C 0.371 176.556 176.094 0.151 0.000 1.022 212 V CA -0.691 61.679 62.300 0.116 0.000 0.850 212 V CB 1.538 33.365 31.823 0.007 0.000 0.992 212 V HN 0.836 nan 8.190 nan 0.000 0.426 213 T N 3.495 118.130 114.554 0.134 0.000 2.778 213 T HA 0.014 4.364 4.350 -0.001 0.000 0.282 213 T C 1.051 175.664 174.700 -0.145 0.000 0.983 213 T CA 0.877 62.881 62.100 -0.160 0.000 1.193 213 T CB 0.755 69.557 68.868 -0.110 0.000 0.938 213 T HN 0.809 nan 8.240 nan 0.000 0.523 214 S N 2.601 118.116 115.700 -0.309 0.000 2.694 214 S HA 0.494 4.964 4.470 -0.001 0.000 0.225 214 S C -0.050 174.478 174.600 -0.119 0.000 1.012 214 S CA -0.241 57.849 58.200 -0.184 0.000 0.896 214 S CB 0.156 63.244 63.200 -0.186 0.000 0.838 214 S HN 0.700 nan 8.310 nan 0.000 0.604 215 F N -0.116 119.647 119.950 -0.312 0.000 2.713 215 F HA 0.683 5.209 4.527 -0.001 0.000 0.311 215 F C -0.244 175.431 175.800 -0.207 0.000 1.141 215 F CA -0.638 57.216 58.000 -0.243 0.000 0.939 215 F CB 1.039 39.885 39.000 -0.256 0.000 1.325 215 F HN 0.057 nan 8.300 nan 0.000 0.453 216 V N 0.008 120.080 119.914 0.264 0.000 5.486 216 V HA 0.595 4.714 4.120 -0.001 0.000 0.127 216 V C 0.884 177.335 176.094 0.595 0.000 0.885 216 V CA -0.141 62.366 62.300 0.345 0.000 1.394 216 V CB 0.511 32.447 31.823 0.187 0.000 2.448 216 V HN 0.847 nan 8.190 nan 0.000 0.355 217 R N -0.776 119.818 120.500 0.156 0.000 2.316 217 R HA 0.418 4.757 4.340 -0.001 0.000 0.201 217 R C 1.908 178.240 176.300 0.053 0.000 0.888 217 R CA 0.242 56.395 56.100 0.088 0.000 1.041 217 R CB 0.114 30.449 30.300 0.058 0.000 1.115 217 R HN 0.441 nan 8.270 nan 0.000 0.559 218 L N 0.166 121.409 121.223 0.033 0.000 2.027 218 L HA 0.045 4.384 4.340 -0.001 0.000 0.206 218 L C 1.104 177.986 176.870 0.020 0.000 1.074 218 L CA 1.702 56.546 54.840 0.006 0.000 0.745 218 L CB -0.172 41.868 42.059 -0.032 0.000 0.898 218 L HN 0.281 nan 8.230 nan 0.000 0.433 219 G N -4.154 104.669 108.800 0.038 0.000 2.451 219 G HA2 0.152 4.111 3.960 -0.001 0.000 0.292 219 G HA3 0.152 4.111 3.960 -0.001 0.000 0.292 219 G C -0.717 174.224 174.900 0.069 0.000 1.427 219 G CA -0.192 44.935 45.100 0.045 0.000 0.792 219 G HN -0.155 nan 8.290 nan 0.000 0.498 220 c N 0.360 118.999 118.600 0.065 0.000 2.511 220 c HA 0.506 5.075 4.570 -0.001 0.000 0.300 220 c C 0.463 174.593 174.090 0.066 0.000 1.393 220 c CA 0.171 56.544 56.329 0.074 0.000 1.637 220 c CB -2.579 39.970 42.510 0.064 0.000 1.637 220 c HN 0.837 nan 8.230 nan 0.000 0.595 221 V N -0.985 118.931 119.914 0.003 0.000 2.369 221 V HA -0.020 4.100 4.120 -0.001 0.000 0.271 221 V C -0.057 175.996 176.094 -0.069 0.000 1.791 221 V CA -0.700 61.575 62.300 -0.041 0.000 0.742 221 V CB -0.603 31.177 31.823 -0.071 0.000 1.293 221 V HN 0.271 nan 8.190 nan 0.000 0.445 222 T N 5.770 120.273 114.554 -0.085 0.000 2.831 222 T HA 0.328 4.678 4.350 -0.001 0.000 0.291 222 T C 0.963 175.534 174.700 -0.215 0.000 0.981 222 T CA 1.025 63.058 62.100 -0.111 0.000 1.174 222 T CB -0.024 68.783 68.868 -0.102 0.000 0.929 222 T HN 0.881 nan 8.240 nan 0.000 0.532 223 R N 0.646 120.998 120.500 -0.247 0.000 3.908 223 R HA -0.119 4.220 4.340 -0.001 0.000 0.381 223 R C -0.426 175.613 176.300 -0.435 0.000 1.135 223 R CA 0.722 56.469 56.100 -0.589 0.000 0.990 223 R CB -0.886 28.867 30.300 -0.911 0.000 1.557 223 R HN 0.470 nan 8.270 nan 0.000 0.535 224 K N 0.377 120.661 120.400 -0.193 0.000 2.842 224 K HA 0.268 4.588 4.320 -0.001 0.000 0.176 224 K C -2.610 174.132 176.600 0.237 0.000 1.080 224 K CA -1.597 54.577 56.287 -0.189 0.000 0.954 224 K CB 1.824 34.075 32.500 -0.416 0.000 1.203 224 K HN -0.047 nan 8.250 nan 0.000 0.611 225 P HA -0.005 nan 4.420 nan 0.000 0.269 225 P C -0.084 177.413 177.300 0.327 0.000 1.215 225 P CA 0.064 63.371 63.100 0.345 0.000 0.780 225 P CB 0.386 32.279 31.700 0.321 0.000 0.898 226 T N 1.138 115.762 114.554 0.118 0.000 2.916 226 T HA 0.175 4.525 4.350 -0.001 0.000 0.303 226 T C 0.256 174.710 174.700 -0.410 0.000 1.025 226 T CA -0.043 61.957 62.100 -0.166 0.000 1.142 226 T CB -0.000 68.722 68.868 -0.243 0.000 0.947 226 T HN 0.065 nan 8.240 nan 0.000 0.544 227 V N 4.901 124.321 119.914 -0.824 0.000 2.394 227 V HA 0.545 4.664 4.120 -0.001 0.000 0.282 227 V C -0.571 174.971 176.094 -0.921 0.000 1.031 227 V CA -0.624 61.093 62.300 -0.971 0.000 0.881 227 V CB 0.499 31.203 31.823 -1.865 0.000 0.982 227 V HN 0.687 nan 8.190 nan 0.000 0.451 228 F N 0.821 120.553 119.950 -0.364 0.000 2.577 228 F HA 0.522 5.048 4.527 -0.001 0.000 0.318 228 F C 0.674 176.366 175.800 -0.180 0.000 1.065 228 F CA -0.944 56.918 58.000 -0.230 0.000 0.929 228 F CB 1.549 40.459 39.000 -0.148 0.000 1.237 228 F HN 0.271 nan 8.300 nan 0.000 0.468 229 T N 1.847 116.429 114.554 0.046 0.000 2.814 229 T HA 0.145 4.495 4.350 -0.001 0.000 0.297 229 T C 0.331 175.065 174.700 0.056 0.000 0.956 229 T CA -0.419 61.677 62.100 -0.006 0.000 1.123 229 T CB 0.154 68.939 68.868 -0.139 0.000 0.902 229 T HN 0.437 nan 8.240 nan 0.000 0.528 230 R N 3.905 124.461 120.500 0.095 0.000 2.357 230 R HA 0.136 4.475 4.340 -0.001 0.000 0.330 230 R C 1.107 177.508 176.300 0.168 0.000 1.102 230 R CA -0.258 55.903 56.100 0.101 0.000 0.974 230 R CB -0.194 30.145 30.300 0.065 0.000 1.002 230 R HN 0.535 nan 8.270 nan 0.000 0.463 231 V N 2.814 122.787 119.914 0.098 0.000 2.324 231 V HA -0.327 3.793 4.120 -0.001 0.000 0.250 231 V C 2.254 178.419 176.094 0.119 0.000 1.060 231 V CA 2.347 64.713 62.300 0.111 0.000 1.042 231 V CB -0.574 31.258 31.823 0.015 0.000 0.650 231 V HN 0.906 nan 8.190 nan 0.000 0.450 232 S N 0.821 116.527 115.700 0.011 0.000 2.493 232 S HA -0.071 4.398 4.470 -0.001 0.000 0.243 232 S C 1.749 176.341 174.600 -0.013 0.000 0.991 232 S CA 1.200 59.386 58.200 -0.024 0.000 0.957 232 S CB -0.379 62.784 63.200 -0.062 0.000 0.756 232 S HN 0.632 nan 8.310 nan 0.000 0.521 233 A N -0.326 122.492 122.820 -0.003 0.000 2.195 233 A HA 0.390 4.710 4.320 -0.001 0.000 0.210 233 A C 0.952 178.281 177.584 -0.424 0.000 1.165 233 A CA 0.054 51.958 52.037 -0.222 0.000 0.806 233 A CB -0.283 18.517 19.000 -0.332 0.000 0.847 233 A HN 0.631 nan 8.150 nan 0.000 0.482 234 Y N -0.816 119.506 120.300 0.037 0.000 2.660 234 Y HA 0.259 4.809 4.550 -0.001 0.000 0.254 234 Y C 1.469 177.484 175.900 0.190 0.000 1.176 234 Y CA -1.046 57.142 58.100 0.146 0.000 1.195 234 Y CB 0.169 38.729 38.460 0.168 0.000 1.190 234 Y HN 0.112 nan 8.280 nan 0.000 0.535 235 I N -0.540 120.135 120.570 0.176 0.000 2.118 235 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 235 I C 2.256 178.432 176.117 0.098 0.000 1.070 235 I CA 1.397 62.760 61.300 0.106 0.000 1.327 235 I CB -1.299 36.723 38.000 0.037 0.000 1.034 235 I HN 0.144 nan 8.210 nan 0.000 0.405 236 S N -0.306 115.453 115.700 0.099 0.000 2.359 236 S HA -0.253 4.216 4.470 -0.001 0.000 0.224 236 S C 1.719 176.390 174.600 0.117 0.000 1.035 236 S CA 1.651 59.900 58.200 0.082 0.000 1.018 236 S CB -0.514 62.731 63.200 0.075 0.000 0.876 236 S HN 0.589 nan 8.310 nan 0.000 0.448 237 W N 2.013 123.342 121.300 0.049 0.000 2.333 237 W HA -0.153 4.506 4.660 -0.001 0.000 0.316 237 W C 1.753 178.282 176.519 0.017 0.000 1.215 237 W CA 1.329 58.720 57.345 0.076 0.000 1.278 237 W CB -0.733 28.878 29.460 0.252 0.000 1.154 237 W HN 0.228 nan 8.180 nan 0.000 0.486 238 I N 1.018 121.610 120.570 0.037 0.000 2.118 238 I HA -0.444 3.726 4.170 -0.001 0.000 0.241 238 I C 2.086 177.984 176.117 -0.364 0.000 1.070 238 I CA 2.418 63.576 61.300 -0.238 0.000 1.327 238 I CB -0.977 37.015 38.000 -0.013 0.000 1.034 238 I HN 0.122 nan 8.210 nan 0.000 0.405 239 N N 0.486 119.062 118.700 -0.207 0.000 2.104 239 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 239 N C 1.539 176.895 175.510 -0.256 0.000 1.024 239 N CA 1.574 54.499 53.050 -0.208 0.000 0.853 239 N CB -0.318 38.102 38.487 -0.112 0.000 1.008 239 N HN 0.404 nan 8.380 nan 0.000 0.424 240 N N -0.017 118.535 118.700 -0.248 0.000 2.166 240 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 240 N C 1.524 176.826 175.510 -0.347 0.000 1.019 240 N CA 0.744 53.649 53.050 -0.241 0.000 0.856 240 N CB 0.104 38.487 38.487 -0.172 0.000 0.993 240 N HN 0.004 nan 8.380 nan 0.000 0.426 241 V N 1.583 121.155 119.914 -0.570 0.000 2.270 241 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 241 V C 2.088 177.829 176.094 -0.587 0.000 1.043 241 V CA 1.388 63.312 62.300 -0.627 0.000 1.014 241 V CB -0.450 30.817 31.823 -0.927 0.000 0.645 241 V HN 0.304 nan 8.190 nan 0.000 0.447 242 I N 0.743 120.852 120.570 -0.768 0.000 2.226 242 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 242 I C 2.645 178.592 176.117 -0.283 0.000 1.100 242 I CA 1.561 62.385 61.300 -0.793 0.000 1.374 242 I CB -0.654 36.809 38.000 -0.895 0.000 1.057 242 I HN 0.302 nan 8.210 nan 0.000 0.413 243 A N 0.303 122.983 122.820 -0.232 0.000 2.015 243 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 243 A C 2.407 179.952 177.584 -0.066 0.000 1.163 243 A CA 1.971 53.940 52.037 -0.114 0.000 0.646 243 A CB -0.473 18.462 19.000 -0.109 0.000 0.806 243 A HN 0.502 nan 8.150 nan 0.000 0.448 244 S N -1.190 114.457 115.700 -0.088 0.000 2.535 244 S HA 0.159 4.628 4.470 -0.001 0.000 0.214 244 S C 0.500 175.111 174.600 0.019 0.000 0.980 244 S CA -0.368 57.808 58.200 -0.040 0.000 0.907 244 S CB -0.184 62.978 63.200 -0.063 0.000 0.790 244 S HN 0.577 nan 8.310 nan 0.000 0.510 245 N N 0.000 118.746 118.700 0.076 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.179 53.050 0.215 0.000 0.885 245 N CB 0.000 38.692 38.487 0.341 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667