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 1lvy_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 0.000 176.118 176.094 0.039 0.000 1.182 16 V CA 0.000 62.321 62.300 0.035 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.380 123.320 119.914 0.043 0.000 2.498 17 V HA 0.669 4.788 4.120 -0.001 0.000 0.279 17 V C 1.315 177.435 176.094 0.044 0.000 1.048 17 V CA 0.968 63.294 62.300 0.042 0.000 0.967 17 V CB 1.012 32.859 31.823 0.040 0.000 0.988 17 V HN 1.656 nan 8.190 nan 0.000 0.473 18 G N 3.593 112.419 108.800 0.043 0.000 2.176 18 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.252 18 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.252 18 G C 0.444 175.379 174.900 0.060 0.000 1.024 18 G CA 0.104 45.233 45.100 0.048 0.000 0.755 18 G HN 1.305 nan 8.290 nan 0.000 0.507 19 G N -1.208 107.626 108.800 0.057 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 0.156 175.098 174.900 0.069 0.000 1.311 19 G CA 0.512 45.654 45.100 0.069 0.000 1.030 19 G HN 1.336 nan 8.290 nan 0.000 0.509 20 T N -2.641 111.962 114.554 0.081 0.000 2.906 20 T HA 0.549 4.898 4.350 -0.001 0.000 0.295 20 T C -0.510 174.231 174.700 0.068 0.000 1.075 20 T CA -0.743 61.402 62.100 0.075 0.000 1.005 20 T CB 2.267 71.189 68.868 0.091 0.000 1.136 20 T HN 0.578 nan 8.240 nan 0.000 0.498 21 E N 0.657 120.896 120.200 0.064 0.000 2.376 21 E HA 0.453 4.802 4.350 -0.001 0.000 0.266 21 E C 0.096 176.757 176.600 0.102 0.000 1.009 21 E CA -0.691 55.753 56.400 0.073 0.000 0.902 21 E CB 0.504 30.254 29.700 0.084 0.000 0.972 21 E HN 0.855 nan 8.360 nan 0.000 0.439 22 A N 4.510 127.411 122.820 0.134 0.000 2.371 22 A HA 0.097 4.416 4.320 -0.001 0.000 0.257 22 A C 0.100 177.777 177.584 0.155 0.000 1.089 22 A CA -0.353 51.788 52.037 0.174 0.000 0.794 22 A CB 0.781 19.943 19.000 0.270 0.000 1.029 22 A HN 0.814 nan 8.150 nan 0.000 0.488 23 Q N 0.563 120.372 119.800 0.015 0.000 2.354 23 Q HA 0.141 4.480 4.340 -0.001 0.000 0.244 23 Q C 0.919 176.824 176.000 -0.157 0.000 0.969 23 Q CA -0.424 55.331 55.803 -0.080 0.000 0.885 23 Q CB 0.544 29.207 28.738 -0.124 0.000 1.241 23 Q HN 0.776 nan 8.270 nan 0.000 0.461 24 R N 1.185 121.490 120.500 -0.324 0.000 2.117 24 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 24 R C 0.861 177.150 176.300 -0.017 0.000 1.143 24 R CA 1.793 57.707 56.100 -0.310 0.000 0.968 24 R CB -0.273 29.915 30.300 -0.186 0.000 0.863 24 R HN 0.645 nan 8.270 nan 0.000 0.444 25 N N -0.565 118.110 118.700 -0.042 0.000 2.321 25 N HA 0.065 4.804 4.740 -0.001 0.000 0.242 25 N C 0.481 175.865 175.510 -0.210 0.000 1.141 25 N CA -0.049 52.968 53.050 -0.055 0.000 0.864 25 N CB 0.854 39.249 38.487 -0.154 0.000 1.100 25 N HN -0.136 nan 8.380 nan 0.000 0.510 26 S N -0.428 115.095 115.700 -0.295 0.000 2.357 26 S HA 0.055 4.524 4.470 -0.001 0.000 0.221 26 S C -0.360 173.634 174.600 -1.010 0.000 1.031 26 S CA 0.738 58.505 58.200 -0.722 0.000 0.982 26 S CB -0.076 62.651 63.200 -0.787 0.000 0.853 26 S HN 0.618 nan 8.310 nan 0.000 0.458 27 W N 1.551 122.744 121.300 -0.180 0.000 2.104 27 W HA 0.377 5.037 4.660 -0.001 0.000 0.291 27 W C -2.272 174.225 176.519 -0.036 0.000 0.936 27 W CA -1.504 55.717 57.345 -0.205 0.000 1.856 27 W CB 0.829 30.138 29.460 -0.251 0.000 2.036 27 W HN 0.126 nan 8.180 nan 0.000 0.393 28 P HA -0.135 nan 4.420 nan 0.000 0.234 28 P C 1.351 178.748 177.300 0.162 0.000 1.167 28 P CA 1.336 64.514 63.100 0.130 0.000 0.763 28 P CB 0.217 31.945 31.700 0.046 0.000 0.835 29 S N -2.322 113.501 115.700 0.205 0.000 2.556 29 S HA 0.060 4.529 4.470 -0.001 0.000 0.216 29 S C 1.001 175.737 174.600 0.225 0.000 0.970 29 S CA -0.367 57.953 58.200 0.201 0.000 0.912 29 S CB -0.613 62.717 63.200 0.217 0.000 0.790 29 S HN 0.032 nan 8.310 nan 0.000 0.504 30 Q N 2.059 122.019 119.800 0.267 0.000 2.313 30 Q HA 0.486 4.826 4.340 -0.001 0.000 0.266 30 Q C -0.417 175.757 176.000 0.290 0.000 0.989 30 Q CA -0.280 55.678 55.803 0.259 0.000 0.890 30 Q CB 0.340 29.208 28.738 0.217 0.000 1.200 30 Q HN 0.614 nan 8.270 nan 0.000 0.396 31 I N -0.098 120.644 120.570 0.287 0.000 2.957 31 I HA 0.667 4.836 4.170 -0.001 0.000 0.310 31 I C -0.722 175.610 176.117 0.358 0.000 1.063 31 I CA -0.780 60.676 61.300 0.260 0.000 1.033 31 I CB 2.404 40.484 38.000 0.134 0.000 1.230 31 I HN 0.450 nan 8.210 nan 0.000 0.447 32 S N 3.896 119.707 115.700 0.184 0.000 2.438 32 S HA 0.654 5.123 4.470 -0.001 0.000 0.316 32 S C -0.855 173.754 174.600 0.015 0.000 1.084 32 S CA -0.559 57.697 58.200 0.093 0.000 1.107 32 S CB 0.389 63.434 63.200 -0.258 0.000 0.981 32 S HN 0.725 nan 8.310 nan 0.000 0.466 33 L N 5.918 127.131 121.223 -0.017 0.000 2.264 33 L HA 0.550 4.889 4.340 -0.001 0.000 0.289 33 L C -0.456 176.379 176.870 -0.058 0.000 1.044 33 L CA 0.411 55.228 54.840 -0.038 0.000 0.807 33 L CB 1.042 43.083 42.059 -0.030 0.000 1.192 33 L HN 0.745 nan 8.230 nan 0.000 0.425 34 Q N 4.047 123.870 119.800 0.040 0.000 2.387 34 Q HA 0.493 4.833 4.340 -0.001 0.000 0.273 34 Q C -1.436 174.804 176.000 0.401 0.000 1.089 34 Q CA -0.702 55.194 55.803 0.154 0.000 0.824 34 Q CB 2.471 31.270 28.738 0.102 0.000 1.367 34 Q HN 0.687 nan 8.270 nan 0.000 0.443 35 Y N -2.295 118.193 120.300 0.314 0.000 3.123 35 Y HA 0.463 5.012 4.550 -0.002 0.000 0.305 35 Y C 1.177 177.132 175.900 0.092 0.000 1.560 35 Y CA -1.162 57.107 58.100 0.281 0.000 1.048 35 Y CB 0.024 38.544 38.460 0.100 0.000 1.380 35 Y HN 0.519 nan 8.280 nan 0.000 0.618 36 S N 0.138 115.730 115.700 -0.180 0.000 2.650 36 S HA -0.030 4.440 4.470 -0.001 0.000 0.256 36 S C 0.401 174.868 174.600 -0.222 0.000 0.975 36 S CA 0.851 58.938 58.200 -0.188 0.000 0.972 36 S CB -1.367 61.768 63.200 -0.108 0.000 0.758 36 S HN 0.795 nan 8.310 nan 0.000 0.542 37 S N -1.085 114.448 115.700 -0.279 0.000 2.745 37 S HA 0.755 5.224 4.470 -0.001 0.000 0.306 37 S C -1.455 172.900 174.600 -0.409 0.000 1.137 37 S CA -0.941 57.126 58.200 -0.222 0.000 0.900 37 S CB 0.746 63.884 63.200 -0.104 0.000 1.176 37 S HN 0.399 nan 8.310 nan 0.000 0.520 38 W N 0.307 121.508 121.300 -0.164 0.000 2.702 38 W HA 0.755 5.416 4.660 0.001 0.000 0.331 38 W C -0.153 176.198 176.519 -0.281 0.000 1.049 38 W CA -0.505 56.705 57.345 -0.225 0.000 1.230 38 W CB 2.176 31.549 29.460 -0.145 0.000 1.408 38 W HN 0.952 nan 8.180 nan 0.000 0.492 39 A N 1.784 124.446 122.820 -0.263 0.000 2.355 39 A HA 0.516 4.836 4.320 -0.001 0.000 0.324 39 A C -1.346 176.199 177.584 -0.065 0.000 1.117 39 A CA -0.800 51.111 52.037 -0.211 0.000 0.785 39 A CB 0.636 19.413 19.000 -0.371 0.000 1.254 39 A HN 0.759 nan 8.150 nan 0.000 0.453 40 H N 0.567 119.614 119.070 -0.039 0.000 2.764 40 H HA 0.395 4.950 4.556 -0.001 0.000 0.341 40 H C 0.839 176.249 175.328 0.136 0.000 1.072 40 H CA 1.501 57.553 56.048 0.006 0.000 1.444 40 H CB 1.204 30.919 29.762 -0.078 0.000 1.458 40 H HN 0.564 nan 8.280 nan 0.000 0.572 41 T N 2.768 117.126 114.554 -0.325 0.000 2.964 41 T HA 0.250 4.600 4.350 -0.001 0.000 0.250 41 T C -0.369 174.184 174.700 -0.246 0.000 0.982 41 T CA 0.453 62.514 62.100 -0.066 0.000 0.959 41 T CB 0.136 69.135 68.868 0.219 0.000 1.141 41 T HN 0.608 nan 8.240 nan 0.000 0.494 42 c N 0.095 118.416 118.600 -0.464 0.000 3.288 42 c HA 0.796 5.365 4.570 -0.001 0.000 0.318 42 c C 0.830 174.900 174.090 -0.035 0.000 1.356 42 c CA -0.932 55.299 56.329 -0.163 0.000 1.359 42 c CB 1.247 43.695 42.510 -0.103 0.000 1.688 42 c HN 0.568 nan 8.230 nan 0.000 0.467 43 G N -0.141 108.751 108.800 0.153 0.000 2.537 43 G HA2 0.769 4.728 3.960 -0.001 0.000 0.297 43 G HA3 0.769 4.728 3.960 -0.001 0.000 0.297 43 G C -0.218 174.757 174.900 0.125 0.000 1.310 43 G CA 0.253 45.505 45.100 0.254 0.000 1.027 43 G HN 1.419 nan 8.290 nan 0.000 0.505 44 G N -2.442 106.442 108.800 0.141 0.000 2.559 44 G HA2 0.538 4.497 3.960 -0.001 0.000 0.291 44 G HA3 0.538 4.497 3.960 -0.001 0.000 0.291 44 G C -1.375 173.588 174.900 0.106 0.000 1.424 44 G CA -0.390 44.764 45.100 0.091 0.000 0.786 44 G HN 0.697 nan 8.290 nan 0.000 0.485 45 T N 0.677 115.286 114.554 0.092 0.000 2.841 45 T HA 0.458 4.807 4.350 -0.001 0.000 0.285 45 T C -0.623 174.144 174.700 0.113 0.000 0.991 45 T CA -0.382 61.781 62.100 0.105 0.000 0.966 45 T CB 1.721 70.636 68.868 0.078 0.000 0.962 45 T HN 0.541 nan 8.240 nan 0.000 0.438 46 L N 5.486 126.783 121.223 0.123 0.000 2.369 46 L HA 0.413 4.752 4.340 -0.001 0.000 0.279 46 L C 0.825 177.767 176.870 0.119 0.000 1.108 46 L CA 0.195 55.105 54.840 0.117 0.000 0.852 46 L CB -0.177 41.946 42.059 0.106 0.000 1.169 46 L HN 0.782 nan 8.230 nan 0.000 0.452 47 I N 0.773 121.422 120.570 0.131 0.000 4.323 47 I HA 0.431 4.600 4.170 -0.001 0.000 0.328 47 I C 0.394 176.580 176.117 0.115 0.000 1.310 47 I CA -0.200 61.166 61.300 0.111 0.000 1.186 47 I CB 0.055 38.110 38.000 0.092 0.000 1.130 47 I HN 0.390 nan 8.210 nan 0.000 0.411 48 R N 1.095 121.692 120.500 0.163 0.000 2.764 48 R HA 0.372 4.712 4.340 -0.001 0.000 0.270 48 R C 0.041 176.426 176.300 0.143 0.000 1.014 48 R CA -0.563 55.639 56.100 0.170 0.000 0.904 48 R CB 1.165 31.643 30.300 0.297 0.000 1.236 48 R HN 0.072 nan 8.270 nan 0.000 0.466 49 Q N 0.420 120.283 119.800 0.104 0.000 2.364 49 Q HA -0.122 4.217 4.340 -0.001 0.000 0.209 49 Q C 0.421 176.440 176.000 0.032 0.000 0.977 49 Q CA 1.691 57.530 55.803 0.060 0.000 0.885 49 Q CB 0.039 28.803 28.738 0.043 0.000 0.941 49 Q HN 0.562 nan 8.270 nan 0.000 0.464 50 N N -2.183 116.538 118.700 0.035 0.000 2.291 50 N HA 0.147 4.886 4.740 -0.001 0.000 0.244 50 N C -1.181 174.147 175.510 -0.303 0.000 1.216 50 N CA -0.441 52.533 53.050 -0.127 0.000 0.879 50 N CB 0.501 38.885 38.487 -0.171 0.000 1.167 50 N HN -0.001 nan 8.380 nan 0.000 0.515 51 W N 0.864 122.161 121.300 -0.006 0.000 2.957 51 W HA 0.574 5.234 4.660 -0.001 0.000 0.336 51 W C -1.023 175.497 176.519 0.003 0.000 1.087 51 W CA -0.689 56.650 57.345 -0.009 0.000 1.235 51 W CB 1.719 31.165 29.460 -0.024 0.000 1.399 51 W HN -0.303 nan 8.180 nan 0.000 0.480 52 V N 4.504 124.555 119.914 0.229 0.000 2.680 52 V HA 0.495 4.615 4.120 -0.001 0.000 0.309 52 V C -0.299 175.901 176.094 0.176 0.000 1.052 52 V CA -1.211 61.182 62.300 0.157 0.000 0.908 52 V CB 1.955 33.827 31.823 0.081 0.000 1.001 52 V HN 0.602 nan 8.190 nan 0.000 0.431 53 M N 4.019 123.698 119.600 0.133 0.000 2.268 53 M HA 0.660 5.139 4.480 -0.001 0.000 0.344 53 M C -0.460 175.877 176.300 0.062 0.000 1.106 53 M CA 0.402 55.769 55.300 0.111 0.000 1.010 53 M CB 1.527 34.184 32.600 0.095 0.000 1.649 53 M HN 0.826 nan 8.290 nan 0.000 0.443 54 T N 2.650 117.222 114.554 0.029 0.000 2.647 54 T HA 0.812 5.161 4.350 -0.001 0.000 0.295 54 T C -1.524 173.105 174.700 -0.119 0.000 1.126 54 T CA -0.421 61.658 62.100 -0.035 0.000 1.040 54 T CB 1.410 70.255 68.868 -0.037 0.000 1.472 54 T HN 0.833 nan 8.240 nan 0.000 0.500 55 A N 0.438 123.124 122.820 -0.223 0.000 2.316 55 A HA 0.728 5.048 4.320 -0.001 0.000 0.284 55 A C 1.424 178.724 177.584 -0.473 0.000 1.115 55 A CA 0.233 52.052 52.037 -0.362 0.000 0.812 55 A CB 0.325 19.050 19.000 -0.457 0.000 1.064 55 A HN 1.174 nan 8.150 nan 0.000 0.489 56 A N 0.956 123.389 122.820 -0.644 0.000 2.015 56 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 56 A C 1.745 178.889 177.584 -0.733 0.000 1.163 56 A CA 1.636 53.219 52.037 -0.756 0.000 0.646 56 A CB -0.933 17.212 19.000 -1.426 0.000 0.806 56 A HN 1.070 nan 8.150 nan 0.000 0.448 57 H N -1.762 116.894 119.070 -0.690 0.000 2.521 57 H HA -0.068 4.487 4.556 -0.001 0.000 0.286 57 H C 1.752 177.050 175.328 -0.050 0.000 1.034 57 H CA 1.382 57.342 56.048 -0.147 0.000 1.278 57 H CB -0.781 29.027 29.762 0.077 0.000 1.386 57 H HN 0.417 nan 8.280 nan 0.000 0.567 58 c N 1.444 119.754 118.600 -0.485 0.000 2.446 58 c HA -0.004 4.566 4.570 -0.001 0.000 0.279 58 c C 2.461 176.479 174.090 -0.119 0.000 1.366 58 c CA 0.776 56.941 56.329 -0.273 0.000 1.763 58 c CB -0.552 41.786 42.510 -0.286 0.000 1.929 58 c HN 0.662 nan 8.230 nan 0.000 0.509 59 V N -2.662 117.193 119.914 -0.099 0.000 3.177 59 V HA 0.266 4.386 4.120 -0.001 0.000 0.342 59 V C 0.949 177.059 176.094 0.027 0.000 1.379 59 V CA 0.542 62.824 62.300 -0.030 0.000 1.191 59 V CB -0.635 31.175 31.823 -0.022 0.000 1.167 59 V HN 0.193 nan 8.190 nan 0.000 0.471 60 D N 1.105 121.547 120.400 0.070 0.000 2.144 60 D HA -0.029 4.610 4.640 -0.001 0.000 0.200 60 D C 1.151 177.497 176.300 0.077 0.000 0.978 60 D CA 0.912 54.998 54.000 0.144 0.000 0.833 60 D CB 0.052 40.987 40.800 0.225 0.000 0.961 60 D HN 0.286 nan 8.370 nan 0.000 0.470 61 R N 2.028 122.544 120.500 0.026 0.000 2.347 61 R HA 0.014 4.353 4.340 -0.001 0.000 0.304 61 R C 0.403 176.699 176.300 -0.007 0.000 1.072 61 R CA -0.105 55.987 56.100 -0.013 0.000 0.980 61 R CB 0.344 30.592 30.300 -0.086 0.000 0.986 61 R HN 0.099 nan 8.270 nan 0.000 0.448 62 E N 5.719 125.921 120.200 0.004 0.000 1.775 62 E HA 0.014 4.363 4.350 -0.001 0.000 0.266 62 E C -0.794 175.811 176.600 0.009 0.000 1.191 62 E CA -0.080 56.329 56.400 0.016 0.000 1.048 62 E CB -0.115 29.599 29.700 0.025 0.000 1.081 62 E HN 0.149 nan 8.360 nan 0.000 0.434 63 L N 2.077 123.307 121.223 0.011 0.000 2.260 63 L HA 0.502 4.842 4.340 -0.001 0.000 0.265 63 L C 0.779 177.696 176.870 0.079 0.000 1.015 63 L CA -0.876 53.982 54.840 0.031 0.000 0.826 63 L CB 1.176 43.230 42.059 -0.008 0.000 1.373 63 L HN 0.269 nan 8.230 nan 0.000 0.450 64 T N 0.844 115.464 114.554 0.110 0.000 2.881 64 T HA 0.810 5.159 4.350 -0.001 0.000 0.278 64 T C -0.257 174.629 174.700 0.309 0.000 0.982 64 T CA -0.487 61.703 62.100 0.151 0.000 0.989 64 T CB 1.595 70.518 68.868 0.092 0.000 1.058 64 T HN 0.696 nan 8.240 nan 0.000 0.529 65 R N -1.462 119.089 120.500 0.085 0.000 2.828 65 R HA 0.645 4.985 4.340 -0.001 0.000 0.280 65 R C -2.443 173.781 176.300 -0.127 0.000 1.020 65 R CA -0.938 55.061 56.100 -0.170 0.000 0.855 65 R CB 0.506 30.433 30.300 -0.622 0.000 1.278 65 R HN 0.388 nan 8.270 nan 0.000 0.495 66 V N 1.432 121.269 119.914 -0.127 0.000 2.628 66 V HA 0.588 4.707 4.120 -0.001 0.000 0.306 66 V C -0.806 175.207 176.094 -0.134 0.000 1.045 66 V CA -0.733 61.512 62.300 -0.091 0.000 0.905 66 V CB 2.090 33.880 31.823 -0.056 0.000 0.997 66 V HN 0.543 nan 8.190 nan 0.000 0.436 67 V N 5.449 125.278 119.914 -0.142 0.000 2.378 67 V HA 0.545 4.664 4.120 -0.001 0.000 0.288 67 V C -0.213 175.786 176.094 -0.158 0.000 1.016 67 V CA -0.611 61.536 62.300 -0.255 0.000 0.840 67 V CB 1.740 33.372 31.823 -0.319 0.000 0.994 67 V HN 0.724 nan 8.190 nan 0.000 0.431 68 V N 1.621 121.433 119.914 -0.171 0.000 2.769 68 V HA 1.003 5.122 4.120 -0.001 0.000 0.312 68 V C 0.869 176.928 176.094 -0.058 0.000 1.058 68 V CA 0.073 62.344 62.300 -0.047 0.000 0.952 68 V CB 1.179 32.992 31.823 -0.016 0.000 1.019 68 V HN 1.563 nan 8.190 nan 0.000 0.445 69 G N 1.522 110.356 108.800 0.057 0.000 2.198 69 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.257 69 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.257 69 G C -0.098 174.827 174.900 0.041 0.000 1.042 69 G CA 0.608 45.753 45.100 0.075 0.000 0.791 69 G HN 1.408 nan 8.290 nan 0.000 0.502 70 E N -1.132 119.143 120.200 0.124 0.000 2.283 70 E HA 0.704 5.053 4.350 -0.001 0.000 0.271 70 E C 0.763 177.615 176.600 0.421 0.000 1.031 70 E CA -0.595 55.890 56.400 0.141 0.000 0.868 70 E CB 0.983 30.672 29.700 -0.018 0.000 1.094 70 E HN 0.426 nan 8.360 nan 0.000 0.401 71 H N 1.855 121.083 119.070 0.264 0.000 1.775 71 H HA 0.325 4.881 4.556 -0.001 0.000 0.164 71 H C -0.645 174.917 175.328 0.390 0.000 0.968 71 H CA -0.026 56.225 56.048 0.338 0.000 1.007 71 H CB 0.305 30.154 29.762 0.146 0.000 0.967 71 H HN 0.388 nan 8.280 nan 0.000 0.327 72 N N 1.574 120.323 118.700 0.081 0.000 2.444 72 N HA 0.120 4.859 4.740 -0.001 0.000 0.262 72 N C 0.662 176.159 175.510 -0.021 0.000 0.974 72 N CA -0.059 53.003 53.050 0.020 0.000 0.933 72 N CB 1.241 39.760 38.487 0.054 0.000 1.137 72 N HN 0.439 nan 8.380 nan 0.000 0.498 73 L N 3.155 124.318 121.223 -0.100 0.000 2.131 73 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 73 L C 0.928 177.747 176.870 -0.086 0.000 1.092 73 L CA 1.152 55.867 54.840 -0.209 0.000 0.759 73 L CB -0.150 41.706 42.059 -0.339 0.000 0.903 73 L HN 0.534 nan 8.230 nan 0.000 0.435 74 N N -1.289 117.389 118.700 -0.037 0.000 2.270 74 N HA 0.090 4.830 4.740 -0.001 0.000 0.198 74 N C -0.146 175.366 175.510 0.003 0.000 1.117 74 N CA -0.020 53.022 53.050 -0.012 0.000 0.845 74 N CB 0.508 38.993 38.487 -0.003 0.000 0.980 74 N HN 0.310 nan 8.380 nan 0.000 0.486 75 Q N -0.040 119.766 119.800 0.011 0.000 2.418 75 Q HA 0.253 4.592 4.340 -0.001 0.000 0.282 75 Q C -1.529 174.490 176.000 0.031 0.000 1.044 75 Q CA -0.924 54.892 55.803 0.022 0.000 0.813 75 Q CB 1.823 30.580 28.738 0.031 0.000 1.428 75 Q HN 0.042 nan 8.270 nan 0.000 0.402 76 N N 0.578 119.295 118.700 0.029 0.000 2.442 76 N HA 0.076 4.816 4.740 -0.001 0.000 0.265 76 N C -0.305 175.216 175.510 0.018 0.000 1.138 76 N CA 0.595 53.664 53.050 0.032 0.000 0.956 76 N CB 0.547 39.050 38.487 0.027 0.000 1.067 76 N HN 0.520 nan 8.380 nan 0.000 0.474 77 N N 2.060 120.764 118.700 0.007 0.000 2.325 77 N HA 0.171 4.910 4.740 -0.001 0.000 0.182 77 N C 0.813 176.278 175.510 -0.075 0.000 1.088 77 N CA 0.446 53.483 53.050 -0.022 0.000 0.879 77 N CB 0.406 38.889 38.487 -0.008 0.000 0.983 77 N HN 0.746 nan 8.380 nan 0.000 0.471 78 G N 0.290 109.057 108.800 -0.056 0.000 2.162 78 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 78 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 78 G C 0.924 175.752 174.900 -0.120 0.000 0.976 78 G CA 1.216 46.277 45.100 -0.065 0.000 0.655 78 G HN 0.479 nan 8.290 nan 0.000 0.533 79 T N -2.552 111.890 114.554 -0.187 0.000 3.004 79 T HA 0.449 4.798 4.350 -0.001 0.000 0.266 79 T C 0.518 175.123 174.700 -0.159 0.000 0.986 79 T CA 0.635 62.585 62.100 -0.251 0.000 0.902 79 T CB 0.778 69.290 68.868 -0.593 0.000 1.118 79 T HN 0.354 nan 8.240 nan 0.000 0.522 80 E N 2.103 122.205 120.200 -0.164 0.000 2.398 80 E HA 0.413 4.763 4.350 -0.001 0.000 0.263 80 E C -0.357 176.062 176.600 -0.302 0.000 1.046 80 E CA 0.156 56.378 56.400 -0.296 0.000 0.908 80 E CB 0.449 29.876 29.700 -0.455 0.000 0.963 80 E HN 0.508 nan 8.360 nan 0.000 0.431 81 Q N 1.667 121.234 119.800 -0.389 0.000 2.323 81 Q HA 0.416 4.755 4.340 -0.001 0.000 0.271 81 Q C -1.367 174.399 176.000 -0.390 0.000 1.048 81 Q CA -0.685 54.969 55.803 -0.248 0.000 0.792 81 Q CB 1.588 30.265 28.738 -0.102 0.000 1.280 81 Q HN 0.485 nan 8.270 nan 0.000 0.441 82 Y N 0.718 120.955 120.300 -0.106 0.000 2.328 82 Y HA 0.570 5.120 4.550 -0.001 0.000 0.336 82 Y C -0.339 175.469 175.900 -0.152 0.000 0.960 82 Y CA -0.993 57.005 58.100 -0.170 0.000 1.134 82 Y CB 1.454 39.778 38.460 -0.226 0.000 1.166 82 Y HN 0.290 nan 8.280 nan 0.000 0.464 83 V N 1.317 121.205 119.914 -0.044 0.000 2.709 83 V HA 0.829 4.949 4.120 -0.001 0.000 0.308 83 V C 0.353 176.398 176.094 -0.082 0.000 1.062 83 V CA -1.133 61.131 62.300 -0.059 0.000 0.901 83 V CB 1.575 33.359 31.823 -0.065 0.000 1.003 83 V HN 0.914 nan 8.190 nan 0.000 0.425 84 G N 1.527 110.291 108.800 -0.061 0.000 2.562 84 G HA2 0.515 4.475 3.960 -0.001 0.000 0.275 84 G HA3 0.515 4.475 3.960 -0.001 0.000 0.275 84 G C -0.621 174.247 174.900 -0.052 0.000 1.196 84 G CA -0.544 44.530 45.100 -0.042 0.000 0.908 84 G HN 0.673 nan 8.290 nan 0.000 0.524 85 V N 0.994 120.890 119.914 -0.029 0.000 2.364 85 V HA 0.187 4.306 4.120 -0.001 0.000 0.272 85 V C 1.023 177.087 176.094 -0.049 0.000 1.036 85 V CA -0.154 62.116 62.300 -0.049 0.000 0.880 85 V CB 1.293 33.107 31.823 -0.015 0.000 0.991 85 V HN 0.950 nan 8.190 nan 0.000 0.460 86 Q N 4.313 124.054 119.800 -0.098 0.000 2.392 86 Q HA 0.204 4.543 4.340 -0.001 0.000 0.219 86 Q C 0.541 176.496 176.000 -0.076 0.000 0.895 86 Q CA 0.525 56.279 55.803 -0.081 0.000 0.929 86 Q CB 0.655 29.329 28.738 -0.107 0.000 1.077 86 Q HN 0.692 nan 8.270 nan 0.000 0.532 87 K N 0.306 120.644 120.400 -0.104 0.000 2.542 87 K HA 0.410 4.730 4.320 -0.001 0.000 0.259 87 K C -1.831 174.757 176.600 -0.019 0.000 0.932 87 K CA -0.512 55.745 56.287 -0.050 0.000 0.820 87 K CB 1.590 34.055 32.500 -0.058 0.000 1.345 87 K HN 0.042 nan 8.250 nan 0.000 0.432 88 I N 3.462 124.057 120.570 0.041 0.000 2.406 88 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 88 I C -0.900 175.295 176.117 0.130 0.000 0.999 88 I CA -1.071 60.277 61.300 0.080 0.000 1.124 88 I CB 2.111 40.148 38.000 0.062 0.000 1.289 88 I HN 0.222 nan 8.210 nan 0.000 0.441 89 V N 7.299 127.329 119.914 0.193 0.000 2.349 89 V HA 0.351 4.470 4.120 -0.001 0.000 0.284 89 V C -0.003 176.276 176.094 0.309 0.000 1.014 89 V CA -0.640 61.800 62.300 0.233 0.000 0.826 89 V CB 1.609 33.563 31.823 0.219 0.000 1.009 89 V HN 0.387 nan 8.190 nan 0.000 0.431 90 V N 3.599 123.665 119.914 0.253 0.000 2.716 90 V HA 0.338 4.458 4.120 -0.001 0.000 0.304 90 V C 0.535 176.759 176.094 0.217 0.000 1.053 90 V CA -0.763 61.661 62.300 0.207 0.000 0.984 90 V CB 1.524 33.441 31.823 0.157 0.000 1.021 90 V HN 0.808 nan 8.190 nan 0.000 0.467 91 H N 6.361 125.387 119.070 -0.074 0.000 3.034 91 H HA 0.032 4.588 4.556 -0.001 0.000 0.324 91 H C -1.549 173.735 175.328 -0.073 0.000 1.015 91 H CA -0.970 54.834 56.048 -0.407 0.000 1.429 91 H CB 1.678 31.140 29.762 -0.501 0.000 1.429 91 H HN 0.389 nan 8.280 nan 0.000 0.585 92 P HA -0.171 nan 4.420 nan 0.000 0.219 92 P C 0.604 178.046 177.300 0.236 0.000 1.146 92 P CA 1.254 64.340 63.100 -0.024 0.000 0.808 92 P CB 0.063 31.682 31.700 -0.135 0.000 0.779 93 Y N -2.561 117.754 120.300 0.025 0.000 2.457 93 Y HA 0.127 4.676 4.550 -0.001 0.000 0.263 93 Y C 1.152 177.012 175.900 -0.066 0.000 1.164 93 Y CA -1.690 56.269 58.100 -0.235 0.000 1.274 93 Y CB -0.954 36.909 38.460 -0.994 0.000 1.097 93 Y HN 0.082 nan 8.280 nan 0.000 0.523 94 W N 2.881 124.272 121.300 0.151 0.000 2.223 94 W HA 0.093 4.752 4.660 -0.001 0.000 0.334 94 W C -0.473 176.108 176.519 0.102 0.000 1.334 94 W CA 0.128 57.570 57.345 0.161 0.000 1.246 94 W CB 0.608 30.143 29.460 0.125 0.000 1.184 94 W HN 0.040 nan 8.180 nan 0.000 0.563 95 N N 3.903 122.129 118.700 -0.790 0.000 2.491 95 N HA 0.125 4.865 4.740 -0.001 0.000 0.274 95 N C 0.666 175.393 175.510 -1.305 0.000 1.023 95 N CA -0.238 52.331 53.050 -0.803 0.000 0.902 95 N CB 1.416 39.660 38.487 -0.405 0.000 1.267 95 N HN 0.403 nan 8.380 nan 0.000 0.503 96 T N 0.925 114.860 114.554 -1.032 0.000 2.714 96 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 96 T C 0.462 174.932 174.700 -0.382 0.000 1.036 96 T CA 1.498 63.241 62.100 -0.595 0.000 1.148 96 T CB -0.047 68.728 68.868 -0.155 0.000 0.856 96 T HN 0.535 nan 8.240 nan 0.000 0.462 97 D N 0.598 120.802 120.400 -0.326 0.000 2.349 97 D HA 0.151 4.790 4.640 -0.001 0.000 0.224 97 D C 0.686 176.847 176.300 -0.232 0.000 1.029 97 D CA 0.423 54.292 54.000 -0.218 0.000 0.879 97 D CB 0.142 40.848 40.800 -0.157 0.000 0.906 97 D HN 0.399 nan 8.370 nan 0.000 0.528 98 D N -1.815 118.387 120.400 -0.331 0.000 2.904 98 D HA 0.545 5.184 4.640 -0.001 0.000 0.290 98 D C 0.225 176.354 176.300 -0.285 0.000 1.180 98 D CA 0.272 54.117 54.000 -0.259 0.000 1.065 98 D CB 1.275 41.955 40.800 -0.199 0.000 1.386 98 D HN -0.138 nan 8.370 nan 0.000 0.599 99 A N -1.391 121.409 122.820 -0.033 0.000 3.624 99 A HA 0.288 4.607 4.320 -0.001 0.000 0.225 99 A C 1.417 178.980 177.584 -0.034 0.000 0.899 99 A CA 1.264 53.305 52.037 0.006 0.000 1.848 99 A CB -2.250 16.778 19.000 0.047 0.000 0.804 99 A HN 1.977 nan 8.150 nan 0.000 0.720 100 G N -2.512 106.300 108.800 0.019 0.000 2.548 100 G HA2 0.249 4.208 3.960 -0.001 0.000 0.208 100 G HA3 0.249 4.208 3.960 -0.001 0.000 0.208 100 G C 0.316 175.215 174.900 -0.003 0.000 1.308 100 G CA 0.564 45.597 45.100 -0.111 0.000 0.924 100 G HN 1.934 nan 8.290 nan 0.000 0.540 101 Y N -1.587 118.770 120.300 0.096 0.000 4.177 101 Y HA -0.149 4.400 4.550 -0.001 0.000 0.227 101 Y C 0.831 176.680 175.900 -0.084 0.000 1.154 101 Y CA 0.967 58.995 58.100 -0.120 0.000 1.887 101 Y CB -1.765 36.664 38.460 -0.051 0.000 1.594 101 Y HN 0.743 nan 8.280 nan 0.000 0.668 102 D N 1.629 121.986 120.400 -0.070 0.000 2.558 102 D HA 0.489 5.129 4.640 -0.001 0.000 0.221 102 D C -0.169 175.880 176.300 -0.418 0.000 1.143 102 D CA 0.302 54.069 54.000 -0.389 0.000 1.010 102 D CB -0.300 40.404 40.800 -0.159 0.000 1.068 102 D HN 0.457 nan 8.370 nan 0.000 0.511 103 I N 0.909 121.206 120.570 -0.455 0.000 2.775 103 I HA 0.648 4.817 4.170 -0.001 0.000 0.295 103 I C -1.852 174.154 176.117 -0.185 0.000 1.287 103 I CA -0.534 60.563 61.300 -0.340 0.000 1.029 103 I CB 1.734 39.447 38.000 -0.479 0.000 1.282 103 I HN 0.227 nan 8.210 nan 0.000 0.426 104 A N 7.252 130.061 122.820 -0.019 0.000 2.549 104 A HA 0.805 5.124 4.320 -0.001 0.000 0.297 104 A C -2.068 175.645 177.584 0.215 0.000 1.061 104 A CA -0.544 51.573 52.037 0.134 0.000 0.690 104 A CB 1.687 20.689 19.000 0.003 0.000 1.287 104 A HN 0.611 nan 8.150 nan 0.000 0.402 105 L N 1.826 123.229 121.223 0.301 0.000 2.322 105 L HA 0.579 4.918 4.340 -0.001 0.000 0.281 105 L C -1.029 176.040 176.870 0.332 0.000 1.014 105 L CA -0.478 54.551 54.840 0.314 0.000 0.815 105 L CB 1.528 43.732 42.059 0.241 0.000 1.247 105 L HN 0.599 nan 8.230 nan 0.000 0.421 106 L N 3.791 125.164 121.223 0.251 0.000 2.325 106 L HA 0.562 4.902 4.340 -0.001 0.000 0.281 106 L C -0.076 176.654 176.870 -0.234 0.000 1.004 106 L CA -0.547 54.318 54.840 0.042 0.000 0.823 106 L CB 1.776 43.840 42.059 0.009 0.000 1.236 106 L HN 0.577 nan 8.230 nan 0.000 0.415 107 R N 3.719 123.864 120.500 -0.591 0.000 2.265 107 R HA 0.530 4.869 4.340 -0.001 0.000 0.314 107 R C -0.780 175.202 176.300 -0.529 0.000 1.053 107 R CA -0.525 54.906 56.100 -1.115 0.000 0.931 107 R CB 0.738 30.345 30.300 -1.155 0.000 1.024 107 R HN 0.618 nan 8.270 nan 0.000 0.457 108 L N 3.612 124.559 121.223 -0.461 0.000 2.418 108 L HA 0.247 4.587 4.340 -0.001 0.000 0.265 108 L C 1.554 178.298 176.870 -0.210 0.000 1.143 108 L CA -0.338 54.350 54.840 -0.253 0.000 0.809 108 L CB 1.269 43.216 42.059 -0.187 0.000 1.124 108 L HN 0.818 nan 8.230 nan 0.000 0.456 109 A N 2.116 124.856 122.820 -0.133 0.000 1.972 109 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 109 A C 0.801 178.335 177.584 -0.083 0.000 1.169 109 A CA 1.210 53.190 52.037 -0.096 0.000 0.635 109 A CB -0.096 18.868 19.000 -0.059 0.000 0.810 109 A HN 0.836 nan 8.150 nan 0.000 0.446 110 Q N -1.674 118.078 119.800 -0.080 0.000 2.495 110 Q HA 0.512 4.852 4.340 -0.001 0.000 0.287 110 Q C -1.211 174.751 176.000 -0.063 0.000 1.078 110 Q CA -0.719 55.049 55.803 -0.059 0.000 0.793 110 Q CB 1.815 30.531 28.738 -0.037 0.000 1.459 110 Q HN 0.116 nan 8.270 nan 0.000 0.422 111 S N 1.142 116.817 115.700 -0.041 0.000 2.499 111 S HA 0.316 4.786 4.470 -0.001 0.000 0.275 111 S C 0.080 174.670 174.600 -0.016 0.000 1.257 111 S CA -0.669 57.515 58.200 -0.027 0.000 1.050 111 S CB 0.567 63.762 63.200 -0.008 0.000 0.937 111 S HN 0.394 nan 8.310 nan 0.000 0.490 112 V N 2.845 122.753 119.914 -0.011 0.000 3.003 112 V HA 0.520 4.639 4.120 -0.001 0.000 0.305 112 V C 0.366 176.464 176.094 0.007 0.000 1.078 112 V CA -0.550 61.747 62.300 -0.006 0.000 1.083 112 V CB 0.661 32.482 31.823 -0.004 0.000 1.039 112 V HN 0.688 nan 8.190 nan 0.000 0.481 113 T N 5.039 119.599 114.554 0.010 0.000 2.771 113 T HA 0.553 4.903 4.350 -0.001 0.000 0.291 113 T C -0.046 174.669 174.700 0.025 0.000 0.954 113 T CA -0.238 61.872 62.100 0.017 0.000 1.045 113 T CB 0.543 69.422 68.868 0.018 0.000 0.917 113 T HN 0.586 nan 8.240 nan 0.000 0.484 114 L N 4.715 125.952 121.223 0.024 0.000 2.371 114 L HA 0.524 4.864 4.340 -0.001 0.000 0.272 114 L C 0.589 177.470 176.870 0.018 0.000 1.124 114 L CA -0.603 54.251 54.840 0.024 0.000 0.816 114 L CB 0.324 42.395 42.059 0.020 0.000 1.129 114 L HN 0.782 nan 8.230 nan 0.000 0.448 115 N N -0.956 117.752 118.700 0.014 0.000 3.526 115 N HA 0.138 4.878 4.740 -0.001 0.000 0.328 115 N C 0.142 175.604 175.510 -0.080 0.000 1.601 115 N CA -0.231 52.813 53.050 -0.010 0.000 0.834 115 N CB 0.285 38.797 38.487 0.042 0.000 1.983 115 N HN 0.296 nan 8.380 nan 0.000 0.579 116 S N -1.945 113.617 115.700 -0.231 0.000 2.481 116 S HA -0.008 4.462 4.470 -0.001 0.000 0.231 116 S C 0.783 175.108 174.600 -0.458 0.000 0.996 116 S CA 0.670 58.626 58.200 -0.408 0.000 0.942 116 S CB -0.725 62.114 63.200 -0.602 0.000 0.768 116 S HN 0.525 nan 8.310 nan 0.000 0.520 117 Y N 1.225 121.515 120.300 -0.016 0.000 2.510 117 Y HA 0.426 4.976 4.550 -0.001 0.000 0.273 117 Y C 0.485 176.396 175.900 0.019 0.000 1.119 117 Y CA -0.574 57.524 58.100 -0.004 0.000 1.286 117 Y CB 0.362 38.821 38.460 -0.001 0.000 1.061 117 Y HN 0.075 nan 8.280 nan 0.000 0.542 118 V N 2.119 122.113 119.914 0.132 0.000 2.357 118 V HA 0.406 4.525 4.120 -0.001 0.000 0.281 118 V C -0.592 175.536 176.094 0.056 0.000 1.015 118 V CA -0.751 61.606 62.300 0.095 0.000 0.827 118 V CB 1.127 33.000 31.823 0.083 0.000 1.018 118 V HN -0.014 nan 8.190 nan 0.000 0.432 119 Q N 3.080 122.918 119.800 0.064 0.000 2.495 119 Q HA 0.640 4.979 4.340 -0.001 0.000 0.287 119 Q C -0.911 175.136 176.000 0.077 0.000 1.078 119 Q CA -0.801 55.034 55.803 0.053 0.000 0.793 119 Q CB 3.303 32.061 28.738 0.033 0.000 1.459 119 Q HN 0.578 nan 8.270 nan 0.000 0.422 120 L N 0.615 121.881 121.223 0.071 0.000 2.371 120 L HA 0.463 4.802 4.340 -0.001 0.000 0.272 120 L C 0.974 177.906 176.870 0.102 0.000 1.124 120 L CA -0.569 54.322 54.840 0.084 0.000 0.816 120 L CB 0.560 42.661 42.059 0.070 0.000 1.129 120 L HN 0.638 nan 8.230 nan 0.000 0.448 121 G N 1.496 110.368 108.800 0.120 0.000 2.432 121 G HA2 0.363 4.322 3.960 -0.001 0.000 0.257 121 G HA3 0.363 4.322 3.960 -0.001 0.000 0.257 121 G C -0.435 174.534 174.900 0.115 0.000 1.238 121 G CA -0.343 44.846 45.100 0.147 0.000 0.838 121 G HN 0.470 nan 8.290 nan 0.000 0.547 122 V N 4.022 124.015 119.914 0.131 0.000 2.465 122 V HA 0.635 4.754 4.120 -0.001 0.000 0.279 122 V C -0.019 176.116 176.094 0.070 0.000 1.045 122 V CA -0.830 61.527 62.300 0.095 0.000 0.938 122 V CB 0.575 32.457 31.823 0.098 0.000 0.986 122 V HN 0.520 nan 8.190 nan 0.000 0.467 123 L N 7.815 129.054 121.223 0.026 0.000 2.343 123 L HA 0.592 4.931 4.340 -0.001 0.000 0.275 123 L C -1.881 174.948 176.870 -0.068 0.000 1.056 123 L CA -1.906 52.919 54.840 -0.025 0.000 0.804 123 L CB 1.647 43.698 42.059 -0.013 0.000 1.203 123 L HN 0.548 nan 8.230 nan 0.000 0.440 124 P HA 0.122 nan 4.420 nan 0.000 0.272 124 P C -0.958 176.292 177.300 -0.084 0.000 1.240 124 P CA -0.669 62.313 63.100 -0.197 0.000 0.791 124 P CB 0.496 31.884 31.700 -0.519 0.000 0.978 125 R N 1.040 121.518 120.500 -0.036 0.000 2.543 125 R HA 0.454 4.794 4.340 -0.001 0.000 0.277 125 R C -0.103 176.184 176.300 -0.021 0.000 1.074 125 R CA -0.450 55.640 56.100 -0.016 0.000 1.076 125 R CB -0.017 30.284 30.300 0.001 0.000 0.993 125 R HN 0.531 nan 8.270 nan 0.000 0.459 126 A N 2.667 125.477 122.820 -0.016 0.000 2.565 126 A HA 0.326 4.646 4.320 -0.001 0.000 0.237 126 A C 1.384 178.957 177.584 -0.019 0.000 1.053 126 A CA 0.669 52.696 52.037 -0.018 0.000 0.755 126 A CB -0.648 18.345 19.000 -0.013 0.000 0.980 126 A HN 1.413 nan 8.150 nan 0.000 0.506 127 G N 1.938 110.722 108.800 -0.028 0.000 2.184 127 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 127 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 127 G C 0.472 175.367 174.900 -0.009 0.000 0.975 127 G CA 0.658 45.742 45.100 -0.028 0.000 0.642 127 G HN 1.290 nan 8.290 nan 0.000 0.536 128 T N 2.203 116.762 114.554 0.009 0.000 2.853 128 T HA 0.479 4.828 4.350 -0.001 0.000 0.298 128 T C 0.490 175.230 174.700 0.067 0.000 0.978 128 T CA 0.314 62.442 62.100 0.047 0.000 1.152 128 T CB 1.058 69.978 68.868 0.087 0.000 0.914 128 T HN 0.241 nan 8.240 nan 0.000 0.539 129 I N 4.205 124.804 120.570 0.049 0.000 2.433 129 I HA 0.379 4.548 4.170 -0.001 0.000 0.292 129 I C 0.202 176.334 176.117 0.024 0.000 1.001 129 I CA -0.863 60.459 61.300 0.036 0.000 1.119 129 I CB 1.461 39.466 38.000 0.009 0.000 1.289 129 I HN 0.489 nan 8.210 nan 0.000 0.438 130 L N 4.259 125.482 121.223 -0.000 0.000 2.399 130 L HA 0.573 4.913 4.340 -0.001 0.000 0.266 130 L C 0.864 177.711 176.870 -0.038 0.000 1.114 130 L CA -0.511 54.296 54.840 -0.054 0.000 0.804 130 L CB 1.127 43.107 42.059 -0.132 0.000 1.146 130 L HN 0.707 nan 8.230 nan 0.000 0.451 131 A N 1.893 124.687 122.820 -0.043 0.000 2.366 131 A HA 0.169 4.488 4.320 -0.001 0.000 0.249 131 A C -0.009 177.551 177.584 -0.040 0.000 1.084 131 A CA -0.345 51.674 52.037 -0.031 0.000 0.794 131 A CB 0.054 19.039 19.000 -0.025 0.000 1.034 131 A HN 0.788 nan 8.150 nan 0.000 0.491 132 N N 0.465 119.146 118.700 -0.032 0.000 2.407 132 N HA -0.005 4.735 4.740 -0.001 0.000 0.250 132 N C 0.365 175.851 175.510 -0.040 0.000 1.236 132 N CA 1.235 54.262 53.050 -0.038 0.000 0.879 132 N CB -0.013 38.452 38.487 -0.036 0.000 1.088 132 N HN 0.715 nan 8.380 nan 0.000 0.450 133 N N 0.191 118.861 118.700 -0.050 0.000 2.754 133 N HA -0.205 4.534 4.740 -0.001 0.000 0.248 133 N C -1.409 174.065 175.510 -0.059 0.000 1.093 133 N CA 0.831 53.850 53.050 -0.052 0.000 0.699 133 N CB -1.216 37.257 38.487 -0.022 0.000 1.016 133 N HN 0.425 nan 8.380 nan 0.000 0.552 134 S N 0.988 116.638 115.700 -0.083 0.000 2.565 134 S HA 0.362 4.832 4.470 -0.001 0.000 0.274 134 S C -2.243 172.294 174.600 -0.106 0.000 1.309 134 S CA -0.790 57.360 58.200 -0.084 0.000 1.043 134 S CB 1.223 64.352 63.200 -0.118 0.000 0.939 134 S HN 0.148 nan 8.310 nan 0.000 0.504 135 P HA 0.315 nan 4.420 nan 0.000 0.276 135 P C -0.994 176.340 177.300 0.056 0.000 1.264 135 P CA -0.186 62.951 63.100 0.061 0.000 0.769 135 P CB -0.137 31.723 31.700 0.267 0.000 0.840 136 c N 3.960 122.483 118.600 -0.129 0.000 3.090 136 c HA 0.570 5.139 4.570 -0.001 0.000 0.305 136 c C -0.730 173.253 174.090 -0.180 0.000 1.292 136 c CA -0.455 55.860 56.329 -0.024 0.000 1.482 136 c CB 1.436 43.849 42.510 -0.161 0.000 1.897 136 c HN 0.481 nan 8.230 nan 0.000 0.469 137 Y N 0.810 121.140 120.300 0.051 0.000 2.446 137 Y HA 0.693 5.242 4.550 -0.001 0.000 0.345 137 Y C 0.066 175.867 175.900 -0.165 0.000 0.984 137 Y CA -0.632 57.441 58.100 -0.045 0.000 1.058 137 Y CB 1.346 39.696 38.460 -0.183 0.000 1.220 137 Y HN 0.634 nan 8.280 nan 0.000 0.455 138 I N 3.047 123.617 120.570 -0.001 0.000 2.437 138 I HA 0.565 4.734 4.170 -0.001 0.000 0.298 138 I C -0.624 175.436 176.117 -0.096 0.000 0.984 138 I CA -0.252 61.033 61.300 -0.025 0.000 1.214 138 I CB 1.117 39.176 38.000 0.098 0.000 1.365 138 I HN 0.788 nan 8.210 nan 0.000 0.469 139 T N 2.698 117.152 114.554 -0.167 0.000 2.893 139 T HA 0.938 5.288 4.350 -0.001 0.000 0.291 139 T C -0.370 174.222 174.700 -0.180 0.000 1.028 139 T CA -0.628 61.321 62.100 -0.253 0.000 0.995 139 T CB 1.893 70.492 68.868 -0.449 0.000 1.051 139 T HN 1.051 nan 8.240 nan 0.000 0.470 140 G N -0.011 108.626 108.800 -0.272 0.000 2.325 140 G HA2 0.371 4.331 3.960 -0.001 0.000 0.297 140 G HA3 0.371 4.331 3.960 -0.001 0.000 0.297 140 G C -1.149 173.586 174.900 -0.275 0.000 1.448 140 G CA -0.875 44.109 45.100 -0.192 0.000 0.838 140 G HN 0.675 nan 8.290 nan 0.000 0.579 141 W N 1.187 122.449 121.300 -0.063 0.000 3.102 141 W HA 0.371 5.031 4.660 -0.001 0.000 0.401 141 W C 1.157 177.609 176.519 -0.111 0.000 1.070 141 W CA -0.110 57.125 57.345 -0.184 0.000 1.921 141 W CB 0.791 29.958 29.460 -0.488 0.000 1.118 141 W HN 0.830 nan 8.180 nan 0.000 0.647 142 G N 0.967 109.878 108.800 0.186 0.000 2.631 142 G HA2 0.265 4.224 3.960 -0.001 0.000 0.271 142 G HA3 0.265 4.224 3.960 -0.001 0.000 0.271 142 G C 0.080 175.052 174.900 0.121 0.000 1.302 142 G CA -0.682 44.528 45.100 0.182 0.000 1.002 142 G HN -0.047 nan 8.290 nan 0.000 0.519 143 L N 0.005 121.296 121.223 0.113 0.000 2.525 143 L HA 0.061 4.401 4.340 -0.001 0.000 0.278 143 L C 2.015 178.926 176.870 0.068 0.000 1.218 143 L CA 0.419 55.311 54.840 0.087 0.000 0.878 143 L CB 0.683 42.791 42.059 0.082 0.000 1.127 143 L HN 0.789 nan 8.230 nan 0.000 0.492 144 T N -0.483 114.106 114.554 0.058 0.000 3.081 144 T HA 0.184 4.533 4.350 -0.001 0.000 0.250 144 T C 0.855 175.581 174.700 0.043 0.000 1.100 144 T CA 0.021 62.150 62.100 0.048 0.000 1.038 144 T CB 0.295 69.189 68.868 0.043 0.000 0.962 144 T HN 0.565 nan 8.240 nan 0.000 0.516 148 N N 0.432 119.158 118.700 0.042 0.000 2.725 148 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 148 N C 0.558 176.093 175.510 0.041 0.000 1.103 148 N CA 1.455 54.529 53.050 0.041 0.000 0.707 148 N CB -0.881 37.625 38.487 0.033 0.000 1.043 148 N HN 0.901 nan 8.380 nan 0.000 0.553 149 G N -0.182 108.645 108.800 0.045 0.000 2.882 149 G HA2 0.505 4.464 3.960 -0.001 0.000 0.164 149 G HA3 0.505 4.464 3.960 -0.001 0.000 0.164 149 G C 0.066 174.997 174.900 0.051 0.000 1.429 149 G CA 0.010 45.136 45.100 0.044 0.000 1.059 149 G HN 0.339 nan 8.290 nan 0.000 0.581 150 Q N -1.176 118.656 119.800 0.053 0.000 2.458 150 Q HA 0.634 4.973 4.340 -0.001 0.000 0.282 150 Q C -0.839 175.202 176.000 0.069 0.000 1.106 150 Q CA -0.910 54.929 55.803 0.059 0.000 0.814 150 Q CB 1.853 30.621 28.738 0.049 0.000 1.425 150 Q HN 0.354 nan 8.270 nan 0.000 0.437 151 L N 1.274 122.544 121.223 0.079 0.000 2.483 151 L HA 0.347 4.686 4.340 -0.001 0.000 0.275 151 L C 0.384 177.300 176.870 0.076 0.000 1.220 151 L CA -0.259 54.635 54.840 0.089 0.000 0.833 151 L CB 0.421 42.532 42.059 0.088 0.000 1.102 151 L HN 0.857 nan 8.230 nan 0.000 0.490 152 A N 1.904 124.781 122.820 0.094 0.000 2.322 152 A HA 0.222 4.541 4.320 -0.001 0.000 0.269 152 A C 0.633 178.295 177.584 0.130 0.000 1.094 152 A CA -0.237 51.856 52.037 0.093 0.000 0.807 152 A CB 0.754 19.797 19.000 0.072 0.000 1.047 152 A HN 0.896 nan 8.150 nan 0.000 0.487 153 Q N -0.533 119.326 119.800 0.098 0.000 2.250 153 Q HA 0.034 4.373 4.340 -0.001 0.000 0.200 153 Q C 0.467 176.554 176.000 0.144 0.000 0.941 153 Q CA 1.289 57.143 55.803 0.085 0.000 0.872 153 Q CB 0.193 28.957 28.738 0.044 0.000 0.965 153 Q HN 0.936 nan 8.270 nan 0.000 0.480 154 T N -1.929 112.687 114.554 0.104 0.000 2.912 154 T HA 0.462 4.811 4.350 -0.001 0.000 0.288 154 T C -0.365 174.235 174.700 -0.167 0.000 1.030 154 T CA -0.954 61.119 62.100 -0.045 0.000 1.020 154 T CB 1.565 70.345 68.868 -0.147 0.000 1.056 154 T HN 0.006 nan 8.240 nan 0.000 0.480 155 L N 2.315 123.264 121.223 -0.456 0.000 2.499 155 L HA 0.265 4.604 4.340 -0.001 0.000 0.273 155 L C -0.017 176.666 176.870 -0.312 0.000 1.195 155 L CA 0.704 55.095 54.840 -0.748 0.000 0.882 155 L CB 0.047 41.706 42.059 -0.667 0.000 1.133 155 L HN 0.628 nan 8.230 nan 0.000 0.483 156 Q N 4.400 124.021 119.800 -0.299 0.000 2.301 156 Q HA 0.454 4.793 4.340 -0.001 0.000 0.267 156 Q C -1.122 174.821 176.000 -0.096 0.000 1.035 156 Q CA -0.549 55.183 55.803 -0.118 0.000 0.856 156 Q CB 2.043 30.737 28.738 -0.074 0.000 1.337 156 Q HN 0.758 nan 8.270 nan 0.000 0.450 157 Q N -0.698 119.107 119.800 0.008 0.000 2.389 157 Q HA 0.890 5.230 4.340 -0.001 0.000 0.277 157 Q C -1.680 174.413 176.000 0.154 0.000 1.082 157 Q CA -1.138 54.695 55.803 0.051 0.000 0.810 157 Q CB 2.272 31.080 28.738 0.117 0.000 1.374 157 Q HN 0.523 nan 8.270 nan 0.000 0.422 158 A N 1.810 124.741 122.820 0.184 0.000 2.422 158 A HA 0.483 4.803 4.320 -0.001 0.000 0.302 158 A C -2.068 175.578 177.584 0.103 0.000 1.041 158 A CA -0.643 51.493 52.037 0.164 0.000 0.708 158 A CB 1.278 20.330 19.000 0.086 0.000 1.257 158 A HN 0.705 nan 8.150 nan 0.000 0.414 159 Y N 2.305 122.531 120.300 -0.124 0.000 2.480 159 Y HA 0.521 5.071 4.550 -0.001 0.000 0.341 159 Y C -0.862 174.896 175.900 -0.237 0.000 1.031 159 Y CA -0.514 57.298 58.100 -0.481 0.000 1.295 159 Y CB 0.772 39.027 38.460 -0.342 0.000 1.162 159 Y HN 0.486 nan 8.280 nan 0.000 0.523 160 L N 10.475 131.340 121.223 -0.597 0.000 2.462 160 L HA 0.497 4.837 4.340 -0.001 0.000 0.255 160 L C -2.499 174.072 176.870 -0.499 0.000 1.076 160 L CA -2.096 52.503 54.840 -0.400 0.000 0.920 160 L CB 1.141 43.106 42.059 -0.157 0.000 1.214 160 L HN 0.492 nan 8.230 nan 0.000 0.472 161 P HA 0.199 nan 4.420 nan 0.000 0.272 161 P C -0.240 176.932 177.300 -0.213 0.000 1.223 161 P CA -0.224 62.624 63.100 -0.419 0.000 0.784 161 P CB 0.321 31.819 31.700 -0.336 0.000 0.923 162 T N -1.273 113.181 114.554 -0.167 0.000 2.860 162 T HA 0.321 4.670 4.350 -0.001 0.000 0.299 162 T C 0.011 174.675 174.700 -0.061 0.000 1.045 162 T CA -0.480 61.557 62.100 -0.104 0.000 1.071 162 T CB 0.147 68.952 68.868 -0.105 0.000 0.985 162 T HN 0.126 nan 8.240 nan 0.000 0.537 163 V N 3.371 123.268 119.914 -0.028 0.000 2.376 163 V HA 0.310 4.430 4.120 -0.001 0.000 0.287 163 V C 0.047 176.117 176.094 -0.042 0.000 1.015 163 V CA -1.133 61.144 62.300 -0.039 0.000 0.834 163 V CB 0.946 32.757 31.823 -0.020 0.000 1.001 163 V HN 1.150 nan 8.190 nan 0.000 0.428 164 D N 2.942 123.309 120.400 -0.056 0.000 2.354 164 D HA -0.101 4.538 4.640 -0.001 0.000 0.238 164 D C 1.099 177.396 176.300 -0.006 0.000 1.250 164 D CA -0.080 53.912 54.000 -0.014 0.000 0.911 164 D CB 0.667 41.463 40.800 -0.008 0.000 1.163 164 D HN 0.444 nan 8.370 nan 0.000 0.456 165 Y N 0.862 121.132 120.300 -0.050 0.000 2.128 165 Y HA -0.205 4.344 4.550 -0.001 0.000 0.284 165 Y C 2.454 178.327 175.900 -0.044 0.000 1.154 165 Y CA 2.710 60.788 58.100 -0.037 0.000 1.149 165 Y CB -0.735 37.712 38.460 -0.023 0.000 0.976 165 Y HN 0.492 nan 8.280 nan 0.000 0.505 166 A N 0.249 122.924 122.820 -0.240 0.000 1.902 166 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 166 A C 2.347 179.761 177.584 -0.284 0.000 1.181 166 A CA 1.988 53.860 52.037 -0.274 0.000 0.623 166 A CB -1.034 17.907 19.000 -0.099 0.000 0.818 166 A HN 0.570 nan 8.150 nan 0.000 0.443 167 I N -1.313 119.089 120.570 -0.279 0.000 2.193 167 I HA -0.240 3.929 4.170 -0.001 0.000 0.240 167 I C 2.660 178.436 176.117 -0.568 0.000 1.084 167 I CA 1.093 62.145 61.300 -0.414 0.000 1.365 167 I CB -0.566 37.149 38.000 -0.474 0.000 1.064 167 I HN 0.491 nan 8.210 nan 0.000 0.410 168 c N 1.233 119.585 118.600 -0.413 0.000 2.413 168 c HA -0.100 4.469 4.570 -0.001 0.000 0.277 168 c C 2.484 176.570 174.090 -0.006 0.000 1.265 168 c CA 1.288 57.507 56.329 -0.184 0.000 1.752 168 c CB -1.113 41.400 42.510 0.005 0.000 1.998 168 c HN 0.587 nan 8.230 nan 0.000 0.489 169 S N 0.589 116.154 115.700 -0.225 0.000 4.069 169 S HA 0.225 4.695 4.470 -0.001 0.000 0.192 169 S C 0.964 175.506 174.600 -0.096 0.000 1.441 169 S CA 0.687 58.772 58.200 -0.190 0.000 0.994 169 S CB -0.513 62.358 63.200 -0.549 0.000 1.456 169 S HN 0.883 nan 8.310 nan 0.000 0.458 170 S N -0.297 115.458 115.700 0.091 0.000 2.619 170 S HA -0.375 4.094 4.470 -0.001 0.000 0.339 170 S C 0.776 175.301 174.600 -0.125 0.000 1.521 170 S CA 2.343 60.539 58.200 -0.007 0.000 1.249 170 S CB -1.677 61.533 63.200 0.017 0.000 1.026 170 S HN 0.785 nan 8.310 nan 0.000 0.574 171 Y N -0.721 119.536 120.300 -0.072 0.000 3.098 171 Y HA 0.427 4.977 4.550 -0.001 0.000 0.204 171 Y C 2.059 177.864 175.900 -0.158 0.000 0.896 171 Y CA 0.085 58.117 58.100 -0.113 0.000 1.051 171 Y CB -0.616 37.851 38.460 0.013 0.000 1.077 171 Y HN 0.189 nan 8.280 nan 0.000 0.463 172 W N 0.159 121.590 121.300 0.217 0.000 3.211 172 W HA 0.349 5.008 4.660 -0.001 0.000 0.292 172 W C 1.191 177.771 176.519 0.101 0.000 1.268 172 W CA 0.731 58.161 57.345 0.141 0.000 1.702 172 W CB -0.010 29.547 29.460 0.162 0.000 1.092 172 W HN 0.655 nan 8.180 nan 0.000 0.643 173 G N 0.820 109.789 108.800 0.282 0.000 2.566 173 G HA2 -0.445 3.515 3.960 -0.001 0.000 0.280 173 G HA3 -0.445 3.515 3.960 -0.001 0.000 0.280 173 G C 1.000 176.000 174.900 0.167 0.000 1.225 173 G CA 0.481 45.682 45.100 0.169 0.000 0.966 173 G HN 0.093 nan 8.290 nan 0.000 0.560 174 S N -0.368 115.415 115.700 0.139 0.000 2.555 174 S HA 0.031 4.501 4.470 -0.001 0.000 0.230 174 S C 2.391 177.075 174.600 0.141 0.000 0.978 174 S CA 1.967 60.242 58.200 0.125 0.000 0.934 174 S CB -0.514 62.740 63.200 0.090 0.000 0.766 174 S HN 0.763 nan 8.310 nan 0.000 0.533 175 T N 0.674 115.340 114.554 0.187 0.000 2.867 175 T HA 0.035 4.385 4.350 -0.001 0.000 0.268 175 T C 0.665 175.452 174.700 0.145 0.000 1.057 175 T CA 0.782 62.976 62.100 0.157 0.000 1.136 175 T CB -0.079 68.957 68.868 0.280 0.000 0.874 175 T HN 0.271 nan 8.240 nan 0.000 0.466 176 V N 2.603 122.624 119.914 0.179 0.000 2.546 176 V HA 0.384 4.504 4.120 -0.001 0.000 0.284 176 V C -0.504 175.732 176.094 0.236 0.000 1.050 176 V CA -0.590 61.798 62.300 0.147 0.000 0.981 176 V CB 0.866 32.754 31.823 0.108 0.000 0.990 176 V HN 0.080 nan 8.190 nan 0.000 0.474 177 K N 4.359 124.853 120.400 0.156 0.000 2.258 177 K HA 0.329 4.649 4.320 -0.001 0.000 0.236 177 K C 0.852 177.390 176.600 -0.103 0.000 1.008 177 K CA -0.712 55.622 56.287 0.078 0.000 0.869 177 K CB 0.886 33.370 32.500 -0.026 0.000 1.171 177 K HN 0.709 nan 8.250 nan 0.000 0.447 178 N N 0.586 119.008 118.700 -0.464 0.000 2.453 178 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 178 N C 0.359 175.687 175.510 -0.304 0.000 1.041 178 N CA 0.700 53.333 53.050 -0.695 0.000 0.900 178 N CB 0.308 38.336 38.487 -0.764 0.000 0.961 178 N HN 0.501 nan 8.380 nan 0.000 0.443 179 S N -0.380 115.199 115.700 -0.202 0.000 2.710 179 S HA 0.233 4.703 4.470 -0.001 0.000 0.224 179 S C 0.456 175.032 174.600 -0.040 0.000 0.948 179 S CA -0.276 57.839 58.200 -0.141 0.000 0.949 179 S CB -0.089 63.002 63.200 -0.182 0.000 0.778 179 S HN 0.164 nan 8.310 nan 0.000 0.498 180 M N 0.891 120.469 119.600 -0.038 0.000 2.644 180 M HA 0.527 5.007 4.480 -0.001 0.000 0.304 180 M C -1.364 174.958 176.300 0.036 0.000 1.215 180 M CA -0.769 54.535 55.300 0.008 0.000 0.871 180 M CB 2.599 35.186 32.600 -0.020 0.000 1.740 180 M HN -0.107 nan 8.290 nan 0.000 0.464 181 V N 0.830 120.791 119.914 0.079 0.000 2.513 181 V HA 0.458 4.577 4.120 -0.001 0.000 0.299 181 V C -0.780 175.407 176.094 0.154 0.000 1.035 181 V CA -0.736 61.617 62.300 0.089 0.000 0.889 181 V CB 1.676 33.514 31.823 0.025 0.000 0.988 181 V HN 0.947 nan 8.190 nan 0.000 0.440 182 c N 3.702 122.370 118.600 0.114 0.000 2.376 182 c HA 0.951 5.520 4.570 -0.001 0.000 0.335 182 c C 0.447 174.622 174.090 0.142 0.000 1.229 182 c CA -0.569 55.849 56.329 0.148 0.000 1.867 182 c CB 0.654 43.244 42.510 0.134 0.000 2.319 182 c HN 1.046 nan 8.230 nan 0.000 0.515 183 A N 2.337 125.294 122.820 0.228 0.000 2.488 183 A HA 0.899 5.218 4.320 -0.001 0.000 0.298 183 A C 0.096 177.758 177.584 0.131 0.000 1.044 183 A CA 0.523 52.633 52.037 0.120 0.000 0.693 183 A CB 0.864 19.875 19.000 0.018 0.000 1.272 183 A HN 2.422 nan 8.150 nan 0.000 0.402 184 G N 1.189 110.016 108.800 0.045 0.000 2.545 184 G HA2 0.425 4.385 3.960 -0.001 0.000 0.240 184 G HA3 0.425 4.385 3.960 -0.001 0.000 0.240 184 G C 1.373 176.328 174.900 0.090 0.000 1.172 184 G CA 1.351 46.478 45.100 0.045 0.000 0.949 184 G HN 2.865 nan 8.290 nan 0.000 0.574 185 G N -0.585 108.269 108.800 0.090 0.000 2.132 185 G HA2 0.025 3.984 3.960 -0.001 0.000 0.234 185 G HA3 0.025 3.984 3.960 -0.001 0.000 0.234 185 G C 0.693 175.609 174.900 0.027 0.000 0.989 185 G CA 1.373 46.519 45.100 0.077 0.000 0.676 185 G HN 2.225 nan 8.290 nan 0.000 0.522 186 D N -0.256 120.159 120.400 0.025 0.000 2.340 186 D HA 0.368 5.007 4.640 -0.001 0.000 0.220 186 D C 1.763 178.062 176.300 -0.001 0.000 1.039 186 D CA 0.656 54.663 54.000 0.013 0.000 0.866 186 D CB -0.517 40.297 40.800 0.022 0.000 0.913 186 D HN 1.609 nan 8.370 nan 0.000 0.523 187 G N 0.695 109.491 108.800 -0.006 0.000 2.149 187 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.235 187 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.235 187 G C -0.005 174.897 174.900 0.003 0.000 1.018 187 G CA -0.231 44.861 45.100 -0.013 0.000 0.728 187 G HN 0.398 nan 8.290 nan 0.000 0.508 188 R N 0.465 120.986 120.500 0.035 0.000 2.547 188 R HA 0.366 4.705 4.340 -0.001 0.000 0.269 188 R C 1.001 177.326 176.300 0.043 0.000 0.968 188 R CA 1.542 57.667 56.100 0.041 0.000 1.101 188 R CB 0.344 30.670 30.300 0.044 0.000 0.898 188 R HN 1.209 nan 8.270 nan 0.000 0.416 189 S N -0.383 115.345 115.700 0.048 0.000 2.643 189 S HA 0.563 5.033 4.470 -0.001 0.000 0.266 189 S C -0.328 174.302 174.600 0.051 0.000 1.130 189 S CA -0.797 57.435 58.200 0.054 0.000 0.817 189 S CB 0.914 64.144 63.200 0.050 0.000 1.107 189 S HN 0.731 nan 8.310 nan 0.000 0.471 190 G N -0.726 108.097 108.800 0.039 0.000 2.572 190 G HA2 0.582 4.541 3.960 -0.001 0.000 0.261 190 G HA3 0.582 4.541 3.960 -0.001 0.000 0.261 190 G C -0.287 174.629 174.900 0.026 0.000 1.197 190 G CA -0.224 44.888 45.100 0.019 0.000 0.870 190 G HN 1.163 nan 8.290 nan 0.000 0.548 191 c N -0.888 117.739 118.600 0.045 0.000 3.332 191 c HA 0.562 5.132 4.570 -0.001 0.000 0.329 191 c C -0.408 173.732 174.090 0.085 0.000 1.434 191 c CA -0.708 55.658 56.329 0.062 0.000 1.314 191 c CB 1.147 43.696 42.510 0.065 0.000 1.664 191 c HN 0.836 nan 8.230 nan 0.000 0.457 192 Q N 0.740 120.598 119.800 0.097 0.000 2.304 192 Q HA 0.407 4.747 4.340 -0.001 0.000 0.301 192 Q C 1.081 177.176 176.000 0.159 0.000 1.063 192 Q CA 2.204 58.081 55.803 0.123 0.000 0.947 192 Q CB 0.249 29.054 28.738 0.111 0.000 1.201 192 Q HN 1.479 nan 8.270 nan 0.000 0.389 193 G N 2.130 111.045 108.800 0.192 0.000 2.234 193 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.235 193 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.235 193 G C 0.495 175.588 174.900 0.322 0.000 0.997 193 G CA 0.230 45.502 45.100 0.286 0.000 0.623 193 G HN 0.653 nan 8.290 nan 0.000 0.514 194 D N 1.041 121.567 120.400 0.210 0.000 2.305 194 D HA 0.179 4.818 4.640 -0.001 0.000 0.206 194 D C 1.419 177.794 176.300 0.126 0.000 0.974 194 D CA 0.788 54.890 54.000 0.170 0.000 0.871 194 D CB 0.000 40.860 40.800 0.099 0.000 0.947 194 D HN 0.388 nan 8.370 nan 0.000 0.516 195 S N -0.289 115.483 115.700 0.119 0.000 2.561 195 S HA 0.265 4.735 4.470 -0.001 0.000 0.294 195 S C 1.603 176.208 174.600 0.008 0.000 1.294 195 S CA 0.829 59.086 58.200 0.094 0.000 1.055 195 S CB 0.817 64.145 63.200 0.215 0.000 0.819 195 S HN 0.486 nan 8.310 nan 0.000 0.503 196 G N 1.948 110.724 108.800 -0.040 0.000 2.253 196 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.251 196 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.251 196 G C 0.429 175.334 174.900 0.009 0.000 0.998 196 G CA 0.033 45.092 45.100 -0.067 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.524 197 G N 0.725 109.556 108.800 0.053 0.000 2.580 197 G HA2 0.646 4.605 3.960 -0.001 0.000 0.278 197 G HA3 0.646 4.605 3.960 -0.001 0.000 0.278 197 G C -1.933 172.979 174.900 0.019 0.000 1.212 197 G CA -0.337 44.798 45.100 0.058 0.000 0.939 197 G HN 0.352 nan 8.290 nan 0.000 0.513 198 P HA 0.286 nan 4.420 nan 0.000 0.279 198 P C -1.045 176.036 177.300 -0.364 0.000 1.252 198 P CA -0.568 62.361 63.100 -0.285 0.000 0.811 198 P CB 1.867 33.187 31.700 -0.633 0.000 1.035 199 L N 3.461 124.456 121.223 -0.380 0.000 2.294 199 L HA 0.367 4.706 4.340 -0.001 0.000 0.283 199 L C -0.431 176.254 176.870 -0.308 0.000 1.015 199 L CA -0.401 54.168 54.840 -0.452 0.000 0.831 199 L CB 0.022 41.540 42.059 -0.901 0.000 1.217 199 L HN 0.341 nan 8.230 nan 0.000 0.420 200 H N 4.451 123.464 119.070 -0.094 0.000 2.552 200 H HA 0.396 4.951 4.556 -0.001 0.000 0.311 200 H C -0.807 174.705 175.328 0.307 0.000 1.071 200 H CA -0.504 55.617 56.048 0.121 0.000 1.307 200 H CB 1.149 30.905 29.762 -0.009 0.000 1.416 200 H HN 0.589 nan 8.280 nan 0.000 0.464 201 c N 4.323 123.182 118.600 0.431 0.000 2.379 201 c HA 0.200 4.770 4.570 -0.001 0.000 0.323 201 c C 0.428 174.579 174.090 0.102 0.000 1.262 201 c CA -0.964 55.487 56.329 0.203 0.000 1.581 201 c CB 0.931 43.319 42.510 -0.203 0.000 2.221 201 c HN 0.634 nan 8.230 nan 0.000 0.497 202 L N 4.328 125.482 121.223 -0.115 0.000 2.315 202 L HA 0.602 4.941 4.340 -0.001 0.000 0.283 202 L C -0.499 176.259 176.870 -0.187 0.000 1.089 202 L CA 0.674 55.262 54.840 -0.419 0.000 0.833 202 L CB 0.403 42.120 42.059 -0.570 0.000 1.170 202 L HN 0.565 nan 8.230 nan 0.000 0.442 203 V N 5.707 125.548 119.914 -0.123 0.000 2.524 203 V HA 0.337 4.457 4.120 -0.001 0.000 0.297 203 V C 0.139 176.212 176.094 -0.034 0.000 1.035 203 V CA -0.828 61.441 62.300 -0.051 0.000 0.867 203 V CB 1.355 33.199 31.823 0.035 0.000 1.004 203 V HN 0.900 nan 8.190 nan 0.000 0.426 204 N N 3.901 122.580 118.700 -0.035 0.000 2.727 204 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 204 N C 1.086 176.574 175.510 -0.035 0.000 1.048 204 N CA 0.754 53.789 53.050 -0.025 0.000 0.714 204 N CB -0.717 37.767 38.487 -0.005 0.000 0.959 204 N HN 1.452 nan 8.380 nan 0.000 0.544 205 G N -0.739 108.023 108.800 -0.064 0.000 2.184 205 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.264 205 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.264 205 G C -0.162 174.689 174.900 -0.082 0.000 0.975 205 G CA 0.793 45.850 45.100 -0.071 0.000 0.642 205 G HN 0.654 nan 8.290 nan 0.000 0.536 206 Q N -0.837 118.913 119.800 -0.084 0.000 2.375 206 Q HA 0.639 4.978 4.340 -0.001 0.000 0.271 206 Q C -1.051 174.909 176.000 -0.067 0.000 1.074 206 Q CA -1.114 54.668 55.803 -0.034 0.000 0.808 206 Q CB 1.309 30.062 28.738 0.025 0.000 1.327 206 Q HN 0.197 nan 8.270 nan 0.000 0.441 207 Y N 1.025 121.403 120.300 0.130 0.000 2.359 207 Y HA 0.519 5.068 4.550 -0.001 0.000 0.334 207 Y C 0.168 176.205 175.900 0.229 0.000 1.058 207 Y CA 0.253 58.482 58.100 0.216 0.000 1.244 207 Y CB 1.543 40.177 38.460 0.291 0.000 1.187 207 Y HN 0.649 nan 8.280 nan 0.000 0.510 208 A N 2.580 125.648 122.820 0.413 0.000 2.423 208 A HA 0.738 5.058 4.320 -0.001 0.000 0.304 208 A C -1.397 176.410 177.584 0.373 0.000 1.104 208 A CA -0.827 51.406 52.037 0.327 0.000 0.757 208 A CB 1.031 20.176 19.000 0.242 0.000 1.313 208 A HN 0.445 nan 8.150 nan 0.000 0.423 209 V N 3.105 123.136 119.914 0.195 0.000 2.356 209 V HA 0.170 4.289 4.120 -0.001 0.000 0.258 209 V C 0.744 176.824 176.094 -0.023 0.000 1.065 209 V CA 0.075 62.421 62.300 0.077 0.000 0.935 209 V CB -0.440 31.396 31.823 0.023 0.000 1.061 209 V HN 0.995 nan 8.190 nan 0.000 0.484 210 H N 3.072 122.115 119.070 -0.044 0.000 2.592 210 H HA 0.302 4.857 4.556 -0.001 0.000 0.265 210 H C 1.034 176.311 175.328 -0.086 0.000 0.955 210 H CA 0.688 56.704 56.048 -0.053 0.000 1.175 210 H CB 1.546 31.266 29.762 -0.071 0.000 1.433 210 H HN 0.703 nan 8.280 nan 0.000 0.537 211 G N 0.381 109.148 108.800 -0.056 0.000 2.660 211 G HA2 0.448 4.407 3.960 -0.001 0.000 0.294 211 G HA3 0.448 4.407 3.960 -0.001 0.000 0.294 211 G C -1.447 173.508 174.900 0.091 0.000 1.369 211 G CA -0.342 44.744 45.100 -0.024 0.000 0.912 211 G HN -0.018 nan 8.290 nan 0.000 0.479 212 V N 1.147 121.174 119.914 0.188 0.000 2.378 212 V HA 0.359 4.478 4.120 -0.001 0.000 0.288 212 V C 0.370 176.580 176.094 0.193 0.000 1.016 212 V CA -0.672 61.705 62.300 0.128 0.000 0.840 212 V CB 1.448 33.280 31.823 0.015 0.000 0.994 212 V HN 0.836 nan 8.190 nan 0.000 0.431 213 T N 3.456 118.115 114.554 0.176 0.000 2.871 213 T HA 0.067 4.416 4.350 -0.001 0.000 0.296 213 T C 1.009 175.642 174.700 -0.111 0.000 0.998 213 T CA 0.805 62.819 62.100 -0.145 0.000 1.162 213 T CB 1.011 69.821 68.868 -0.096 0.000 0.947 213 T HN 0.813 nan 8.240 nan 0.000 0.536 214 S N 2.316 117.869 115.700 -0.246 0.000 2.979 214 S HA 0.466 4.935 4.470 -0.001 0.000 0.243 214 S C -0.132 174.502 174.600 0.056 0.000 1.036 214 S CA -0.391 57.818 58.200 0.014 0.000 0.846 214 S CB 0.200 63.395 63.200 -0.009 0.000 0.806 214 S HN 0.683 nan 8.310 nan 0.000 0.568 215 F N 0.380 120.194 119.950 -0.227 0.000 2.711 215 F HA 0.763 5.290 4.527 -0.001 0.000 0.313 215 F C -0.192 175.515 175.800 -0.155 0.000 1.141 215 F CA -0.636 57.248 58.000 -0.193 0.000 0.941 215 F CB 1.214 40.092 39.000 -0.202 0.000 1.349 215 F HN 0.080 nan 8.300 nan 0.000 0.464 216 V N -0.419 119.634 119.914 0.231 0.000 6.588 216 V HA 0.605 4.724 4.120 -0.001 0.000 0.141 216 V C 0.774 177.180 176.094 0.519 0.000 1.365 216 V CA -0.028 62.442 62.300 0.283 0.000 1.050 216 V CB 0.759 32.667 31.823 0.142 0.000 2.186 216 V HN 0.986 nan 8.190 nan 0.000 0.316 217 R N -1.027 119.566 120.500 0.155 0.000 2.250 217 R HA 0.468 4.808 4.340 -0.001 0.000 0.194 217 R C 2.029 178.355 176.300 0.044 0.000 0.927 217 R CA 0.358 56.508 56.100 0.083 0.000 1.052 217 R CB 0.206 30.541 30.300 0.059 0.000 1.055 217 R HN 0.689 nan 8.270 nan 0.000 0.537 218 L N 0.026 121.262 121.223 0.022 0.000 2.291 218 L HA 0.162 4.501 4.340 -0.001 0.000 0.214 218 L C 0.850 177.724 176.870 0.005 0.000 1.120 218 L CA 0.741 55.579 54.840 -0.004 0.000 0.799 218 L CB 0.060 42.094 42.059 -0.041 0.000 0.925 218 L HN 0.328 nan 8.230 nan 0.000 0.446 219 G N -2.713 106.102 108.800 0.025 0.000 2.350 219 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.305 219 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.305 219 G C -0.626 174.302 174.900 0.048 0.000 1.479 219 G CA -0.675 44.443 45.100 0.030 0.000 0.949 219 G HN -0.184 nan 8.290 nan 0.000 0.651 220 c N 0.300 118.929 118.600 0.049 0.000 2.493 220 c HA 0.493 5.062 4.570 -0.001 0.000 0.318 220 c C 0.733 174.852 174.090 0.048 0.000 1.411 220 c CA 0.444 56.808 56.329 0.058 0.000 1.589 220 c CB -2.593 39.949 42.510 0.053 0.000 1.595 220 c HN 0.964 nan 8.230 nan 0.000 0.600 221 V N -0.754 119.150 119.914 -0.017 0.000 2.540 221 V HA 0.014 4.133 4.120 -0.001 0.000 0.254 221 V C -0.083 175.957 176.094 -0.091 0.000 1.822 221 V CA -0.636 61.626 62.300 -0.062 0.000 0.780 221 V CB 0.213 31.983 31.823 -0.088 0.000 1.333 221 V HN 0.299 nan 8.190 nan 0.000 0.471 222 T N 5.779 120.273 114.554 -0.101 0.000 2.902 222 T HA 0.368 4.718 4.350 -0.001 0.000 0.301 222 T C 0.934 175.496 174.700 -0.230 0.000 1.012 222 T CA 0.730 62.755 62.100 -0.126 0.000 1.151 222 T CB 0.178 68.980 68.868 -0.110 0.000 0.946 222 T HN 0.844 nan 8.240 nan 0.000 0.542 223 R N 0.211 120.541 120.500 -0.283 0.000 3.963 223 R HA -0.118 4.221 4.340 -0.001 0.000 0.394 223 R C -0.445 175.557 176.300 -0.497 0.000 1.131 223 R CA 0.704 56.444 56.100 -0.600 0.000 1.059 223 R CB -0.829 28.975 30.300 -0.827 0.000 1.614 223 R HN 0.422 nan 8.270 nan 0.000 0.546 224 K N 0.449 120.676 120.400 -0.289 0.000 2.842 224 K HA 0.271 4.590 4.320 -0.001 0.000 0.176 224 K C -2.512 174.170 176.600 0.137 0.000 1.080 224 K CA -1.679 54.396 56.287 -0.353 0.000 0.954 224 K CB 1.569 33.755 32.500 -0.523 0.000 1.203 224 K HN 0.005 nan 8.250 nan 0.000 0.611 225 P HA -0.025 nan 4.420 nan 0.000 0.269 225 P C -0.047 177.461 177.300 0.347 0.000 1.217 225 P CA 0.088 63.390 63.100 0.337 0.000 0.783 225 P CB 0.392 32.294 31.700 0.336 0.000 0.898 226 T N 0.839 115.479 114.554 0.143 0.000 2.930 226 T HA 0.222 4.572 4.350 -0.001 0.000 0.306 226 T C 0.227 174.731 174.700 -0.326 0.000 1.045 226 T CA -0.069 61.966 62.100 -0.108 0.000 1.134 226 T CB 0.116 68.882 68.868 -0.171 0.000 0.961 226 T HN 0.086 nan 8.240 nan 0.000 0.545 227 V N 3.997 123.450 119.914 -0.770 0.000 2.513 227 V HA 0.588 4.708 4.120 -0.001 0.000 0.299 227 V C -0.695 174.852 176.094 -0.910 0.000 1.035 227 V CA -0.769 61.002 62.300 -0.882 0.000 0.889 227 V CB 1.059 31.878 31.823 -1.675 0.000 0.988 227 V HN 0.715 nan 8.190 nan 0.000 0.440 228 F N 0.597 120.364 119.950 -0.305 0.000 2.546 228 F HA 0.514 5.040 4.527 -0.001 0.000 0.320 228 F C 0.758 176.483 175.800 -0.124 0.000 1.076 228 F CA -0.776 57.118 58.000 -0.177 0.000 0.928 228 F CB 1.725 40.661 39.000 -0.107 0.000 1.189 228 F HN 0.306 nan 8.300 nan 0.000 0.465 229 T N 1.846 116.460 114.554 0.099 0.000 2.870 229 T HA 0.136 4.485 4.350 -0.001 0.000 0.300 229 T C 0.197 174.971 174.700 0.123 0.000 0.989 229 T CA -0.303 61.832 62.100 0.059 0.000 1.139 229 T CB 0.174 69.011 68.868 -0.052 0.000 0.920 229 T HN 0.455 nan 8.240 nan 0.000 0.537 230 R N 3.629 124.217 120.500 0.147 0.000 2.248 230 R HA 0.220 4.560 4.340 -0.001 0.000 0.337 230 R C 0.980 177.399 176.300 0.200 0.000 1.085 230 R CA -0.253 55.923 56.100 0.125 0.000 0.934 230 R CB -0.067 30.269 30.300 0.060 0.000 1.034 230 R HN 0.512 nan 8.270 nan 0.000 0.465 231 V N 3.013 123.007 119.914 0.132 0.000 2.407 231 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 231 V C 2.111 178.274 176.094 0.115 0.000 1.055 231 V CA 2.265 64.651 62.300 0.143 0.000 1.049 231 V CB -0.338 31.502 31.823 0.030 0.000 0.662 231 V HN 0.949 nan 8.190 nan 0.000 0.455 232 S N 0.839 116.547 115.700 0.014 0.000 2.507 232 S HA -0.019 4.450 4.470 -0.001 0.000 0.235 232 S C 1.786 176.365 174.600 -0.036 0.000 0.988 232 S CA 1.033 59.220 58.200 -0.021 0.000 0.944 232 S CB -0.310 62.865 63.200 -0.041 0.000 0.762 232 S HN 0.572 nan 8.310 nan 0.000 0.526 233 A N -0.257 122.519 122.820 -0.073 0.000 2.218 233 A HA 0.373 4.692 4.320 -0.001 0.000 0.209 233 A C 0.979 178.284 177.584 -0.465 0.000 1.168 233 A CA 0.111 51.969 52.037 -0.298 0.000 0.804 233 A CB -0.389 18.339 19.000 -0.453 0.000 0.834 233 A HN 0.641 nan 8.150 nan 0.000 0.482 234 Y N -1.222 119.118 120.300 0.067 0.000 2.641 234 Y HA 0.254 4.803 4.550 -0.001 0.000 0.248 234 Y C 1.526 177.541 175.900 0.192 0.000 1.170 234 Y CA -0.872 57.329 58.100 0.168 0.000 1.201 234 Y CB 0.328 38.921 38.460 0.222 0.000 1.232 234 Y HN 0.121 nan 8.280 nan 0.000 0.537 235 I N -0.557 120.114 120.570 0.169 0.000 2.208 235 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 235 I C 2.143 178.313 176.117 0.090 0.000 1.097 235 I CA 1.419 62.782 61.300 0.105 0.000 1.363 235 I CB -1.156 36.866 38.000 0.036 0.000 1.051 235 I HN 0.140 nan 8.210 nan 0.000 0.413 236 S N -0.448 115.308 115.700 0.094 0.000 2.383 236 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 236 S C 1.685 176.336 174.600 0.086 0.000 1.026 236 S CA 1.103 59.341 58.200 0.064 0.000 0.981 236 S CB -0.375 62.859 63.200 0.058 0.000 0.818 236 S HN 0.601 nan 8.310 nan 0.000 0.472 237 W N 2.294 123.613 121.300 0.031 0.000 2.355 237 W HA -0.077 4.582 4.660 -0.001 0.000 0.309 237 W C 1.648 178.154 176.519 -0.023 0.000 1.206 237 W CA 1.101 58.465 57.345 0.032 0.000 1.284 237 W CB -0.558 29.007 29.460 0.176 0.000 1.145 237 W HN 0.190 nan 8.180 nan 0.000 0.502 238 I N 0.960 121.543 120.570 0.022 0.000 2.151 238 I HA -0.423 3.746 4.170 -0.001 0.000 0.243 238 I C 2.072 177.945 176.117 -0.407 0.000 1.080 238 I CA 2.271 63.411 61.300 -0.266 0.000 1.339 238 I CB -0.917 37.069 38.000 -0.024 0.000 1.039 238 I HN 0.129 nan 8.210 nan 0.000 0.409 239 N N 0.509 119.062 118.700 -0.245 0.000 2.166 239 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 239 N C 1.531 176.871 175.510 -0.283 0.000 1.019 239 N CA 1.317 54.226 53.050 -0.236 0.000 0.856 239 N CB -0.192 38.217 38.487 -0.131 0.000 0.993 239 N HN 0.405 nan 8.380 nan 0.000 0.426 240 N N -0.066 118.461 118.700 -0.288 0.000 2.188 240 N HA -0.086 4.653 4.740 -0.001 0.000 0.184 240 N C 1.525 176.801 175.510 -0.391 0.000 1.018 240 N CA 0.624 53.509 53.050 -0.275 0.000 0.858 240 N CB 0.179 38.532 38.487 -0.223 0.000 0.989 240 N HN -0.003 nan 8.380 nan 0.000 0.426 241 V N 1.397 120.936 119.914 -0.626 0.000 2.379 241 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 241 V C 2.044 177.743 176.094 -0.658 0.000 1.044 241 V CA 1.302 63.198 62.300 -0.673 0.000 1.036 241 V CB -0.383 30.852 31.823 -0.980 0.000 0.664 241 V HN 0.290 nan 8.190 nan 0.000 0.453 242 I N 0.686 120.781 120.570 -0.791 0.000 2.315 242 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 242 I C 2.659 178.550 176.117 -0.376 0.000 1.117 242 I CA 1.369 62.158 61.300 -0.851 0.000 1.404 242 I CB -0.575 36.892 38.000 -0.888 0.000 1.071 242 I HN 0.280 nan 8.210 nan 0.000 0.419 243 A N 0.612 123.265 122.820 -0.277 0.000 1.972 243 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 243 A C 2.219 179.742 177.584 -0.101 0.000 1.169 243 A CA 2.038 53.984 52.037 -0.152 0.000 0.635 243 A CB -0.533 18.385 19.000 -0.136 0.000 0.810 243 A HN 0.520 nan 8.150 nan 0.000 0.446 244 S N -1.212 114.417 115.700 -0.119 0.000 2.568 244 S HA 0.278 4.747 4.470 -0.001 0.000 0.232 244 S C 0.298 174.893 174.600 -0.009 0.000 0.975 244 S CA -0.710 57.453 58.200 -0.061 0.000 0.949 244 S CB -0.093 63.061 63.200 -0.076 0.000 0.829 244 S HN 0.492 nan 8.310 nan 0.000 0.479 245 N N 0.000 118.726 118.700 0.043 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.160 53.050 0.184 0.000 0.885 245 N CB 0.000 38.676 38.487 0.316 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667