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 1qix_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.038 0.000 1.235 16 V CB 0.000 31.832 31.823 0.015 0.000 1.184 17 V N 3.286 123.229 119.914 0.048 0.000 2.567 17 V HA 0.709 4.829 4.120 -0.001 0.000 0.289 17 V C 1.351 177.474 176.094 0.049 0.000 1.049 17 V CA 0.935 63.263 62.300 0.047 0.000 0.969 17 V CB 1.255 33.105 31.823 0.045 0.000 0.995 17 V HN 1.626 nan 8.190 nan 0.000 0.471 18 G N 3.304 112.133 108.800 0.047 0.000 2.198 18 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.260 18 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.260 18 G C 0.439 175.378 174.900 0.066 0.000 1.025 18 G CA 0.130 45.262 45.100 0.054 0.000 0.769 18 G HN 1.332 nan 8.290 nan 0.000 0.507 19 G N -1.206 107.631 108.800 0.062 0.000 2.531 19 G HA2 0.903 4.862 3.960 -0.001 0.000 0.313 19 G HA3 0.903 4.862 3.960 -0.001 0.000 0.313 19 G C 0.165 175.108 174.900 0.072 0.000 1.238 19 G CA 0.508 45.652 45.100 0.074 0.000 0.994 19 G HN 1.296 nan 8.290 nan 0.000 0.493 20 T N -2.600 112.004 114.554 0.084 0.000 2.916 20 T HA 0.557 4.906 4.350 -0.001 0.000 0.292 20 T C -0.412 174.327 174.700 0.064 0.000 1.064 20 T CA -0.745 61.399 62.100 0.074 0.000 1.011 20 T CB 2.228 71.148 68.868 0.086 0.000 1.152 20 T HN 0.588 nan 8.240 nan 0.000 0.510 21 E N 0.661 120.896 120.200 0.060 0.000 2.344 21 E HA 0.455 4.805 4.350 -0.001 0.000 0.270 21 E C 0.080 176.739 176.600 0.098 0.000 1.021 21 E CA -0.744 55.697 56.400 0.067 0.000 0.887 21 E CB 0.501 30.249 29.700 0.081 0.000 0.997 21 E HN 0.855 nan 8.360 nan 0.000 0.429 22 A N 3.561 126.458 122.820 0.129 0.000 2.371 22 A HA 0.416 4.736 4.320 -0.001 0.000 0.257 22 A C 0.279 177.949 177.584 0.142 0.000 1.089 22 A CA 0.161 52.295 52.037 0.161 0.000 0.794 22 A CB 0.607 19.764 19.000 0.261 0.000 1.029 22 A HN 0.863 nan 8.150 nan 0.000 0.488 23 Q N 0.597 120.394 119.800 -0.005 0.000 2.392 23 Q HA 0.293 4.632 4.340 -0.001 0.000 0.262 23 Q C 1.140 177.059 176.000 -0.135 0.000 1.003 23 Q CA 0.571 56.321 55.803 -0.088 0.000 0.888 23 Q CB -0.287 28.363 28.738 -0.146 0.000 1.260 23 Q HN 0.948 nan 8.270 nan 0.000 0.435 24 R N 0.243 120.580 120.500 -0.271 0.000 2.241 24 R HA -0.105 4.235 4.340 -0.001 0.000 0.224 24 R C 0.367 176.659 176.300 -0.014 0.000 1.101 24 R CA 1.693 57.629 56.100 -0.275 0.000 0.995 24 R CB 0.126 30.160 30.300 -0.442 0.000 0.870 24 R HN 0.729 nan 8.270 nan 0.000 0.463 25 N N -0.174 118.464 118.700 -0.103 0.000 2.234 25 N HA 0.093 4.832 4.740 -0.001 0.000 0.227 25 N C 0.208 175.546 175.510 -0.286 0.000 1.151 25 N CA -0.231 52.713 53.050 -0.177 0.000 0.865 25 N CB 0.763 39.077 38.487 -0.288 0.000 1.066 25 N HN 0.017 nan 8.380 nan 0.000 0.515 26 S N -0.533 114.931 115.700 -0.392 0.000 2.425 26 S HA 0.094 4.564 4.470 -0.001 0.000 0.225 26 S C -0.253 173.736 174.600 -1.018 0.000 1.024 26 S CA 0.404 58.105 58.200 -0.832 0.000 0.951 26 S CB -0.124 62.359 63.200 -1.194 0.000 0.796 26 S HN 0.573 nan 8.310 nan 0.000 0.498 27 W N 1.973 123.157 121.300 -0.193 0.000 1.890 27 W HA 0.365 5.025 4.660 -0.001 0.000 0.293 27 W C -2.237 174.251 176.519 -0.052 0.000 0.895 27 W CA -1.572 55.639 57.345 -0.222 0.000 1.968 27 W CB 0.676 29.971 29.460 -0.276 0.000 2.198 27 W HN 0.072 nan 8.180 nan 0.000 0.401 28 P HA -0.152 nan 4.420 nan 0.000 0.234 28 P C 1.367 178.764 177.300 0.163 0.000 1.167 28 P CA 1.379 64.552 63.100 0.122 0.000 0.763 28 P CB 0.199 31.919 31.700 0.034 0.000 0.835 29 S N -2.038 113.786 115.700 0.207 0.000 2.528 29 S HA 0.004 4.473 4.470 -0.001 0.000 0.219 29 S C 1.097 175.827 174.600 0.216 0.000 0.985 29 S CA -0.298 58.022 58.200 0.200 0.000 0.914 29 S CB -0.688 62.639 63.200 0.211 0.000 0.776 29 S HN 0.070 nan 8.310 nan 0.000 0.526 30 Q N 2.020 121.975 119.800 0.259 0.000 2.311 30 Q HA 0.446 4.786 4.340 -0.001 0.000 0.272 30 Q C -0.401 175.770 176.000 0.285 0.000 1.012 30 Q CA -0.233 55.720 55.803 0.250 0.000 0.891 30 Q CB 0.272 29.138 28.738 0.213 0.000 1.201 30 Q HN 0.607 nan 8.270 nan 0.000 0.391 31 I N 0.015 120.754 120.570 0.282 0.000 2.797 31 I HA 0.673 4.843 4.170 -0.001 0.000 0.307 31 I C -0.669 175.668 176.117 0.367 0.000 1.033 31 I CA -0.740 60.721 61.300 0.267 0.000 1.071 31 I CB 2.383 40.469 38.000 0.144 0.000 1.255 31 I HN 0.455 nan 8.210 nan 0.000 0.445 32 S N 4.022 119.847 115.700 0.207 0.000 2.437 32 S HA 0.683 5.152 4.470 -0.001 0.000 0.305 32 S C -0.893 173.741 174.600 0.058 0.000 1.109 32 S CA -0.570 57.720 58.200 0.150 0.000 1.099 32 S CB 0.632 63.702 63.200 -0.218 0.000 1.004 32 S HN 0.733 nan 8.310 nan 0.000 0.475 33 L N 5.736 126.974 121.223 0.024 0.000 2.265 33 L HA 0.557 4.897 4.340 -0.001 0.000 0.289 33 L C -0.500 176.345 176.870 -0.042 0.000 1.033 33 L CA 0.382 55.214 54.840 -0.014 0.000 0.814 33 L CB 1.056 43.107 42.059 -0.013 0.000 1.203 33 L HN 0.766 nan 8.230 nan 0.000 0.423 34 Q N 4.034 123.863 119.800 0.048 0.000 2.387 34 Q HA 0.486 4.826 4.340 -0.001 0.000 0.273 34 Q C -1.440 174.774 176.000 0.358 0.000 1.089 34 Q CA -0.700 55.184 55.803 0.135 0.000 0.824 34 Q CB 2.579 31.376 28.738 0.099 0.000 1.367 34 Q HN 0.689 nan 8.270 nan 0.000 0.443 35 Y N -2.310 118.157 120.300 0.279 0.000 3.123 35 Y HA 0.444 4.993 4.550 -0.002 0.000 0.305 35 Y C 0.990 176.952 175.900 0.103 0.000 1.560 35 Y CA -1.098 57.149 58.100 0.245 0.000 1.048 35 Y CB -0.093 38.421 38.460 0.090 0.000 1.380 35 Y HN 0.503 nan 8.280 nan 0.000 0.618 36 S N 0.260 115.868 115.700 -0.154 0.000 2.574 36 S HA -0.068 4.401 4.470 -0.001 0.000 0.261 36 S C 0.416 174.909 174.600 -0.178 0.000 0.973 36 S CA 0.967 59.075 58.200 -0.154 0.000 0.964 36 S CB -1.506 61.641 63.200 -0.089 0.000 0.744 36 S HN 0.738 nan 8.310 nan 0.000 0.536 37 S N -0.843 114.721 115.700 -0.227 0.000 2.811 37 S HA 0.766 5.236 4.470 -0.001 0.000 0.311 37 S C -1.430 172.962 174.600 -0.347 0.000 1.152 37 S CA -1.192 56.899 58.200 -0.182 0.000 0.864 37 S CB 0.783 63.941 63.200 -0.070 0.000 1.226 37 S HN 0.359 nan 8.310 nan 0.000 0.541 38 W N 0.050 121.256 121.300 -0.156 0.000 2.632 38 W HA 0.758 5.419 4.660 0.001 0.000 0.328 38 W C -0.153 176.213 176.519 -0.256 0.000 1.044 38 W CA -0.515 56.704 57.345 -0.210 0.000 1.225 38 W CB 2.134 31.512 29.460 -0.137 0.000 1.396 38 W HN 0.980 nan 8.180 nan 0.000 0.499 39 A N 1.829 124.520 122.820 -0.215 0.000 2.355 39 A HA 0.487 4.806 4.320 -0.001 0.000 0.317 39 A C -1.388 176.144 177.584 -0.088 0.000 1.094 39 A CA -0.797 51.109 52.037 -0.218 0.000 0.764 39 A CB 0.598 19.337 19.000 -0.434 0.000 1.230 39 A HN 0.757 nan 8.150 nan 0.000 0.448 40 H N 0.837 119.877 119.070 -0.049 0.000 2.764 40 H HA 0.392 4.947 4.556 -0.001 0.000 0.341 40 H C 0.897 176.303 175.328 0.129 0.000 1.072 40 H CA 1.594 57.644 56.048 0.004 0.000 1.444 40 H CB 1.211 30.932 29.762 -0.067 0.000 1.458 40 H HN 0.578 nan 8.280 nan 0.000 0.572 41 T N 2.676 117.005 114.554 -0.376 0.000 2.989 41 T HA 0.252 4.602 4.350 -0.001 0.000 0.250 41 T C -0.304 174.236 174.700 -0.267 0.000 0.981 41 T CA 0.495 62.536 62.100 -0.098 0.000 0.980 41 T CB 0.125 69.107 68.868 0.191 0.000 1.133 41 T HN 0.605 nan 8.240 nan 0.000 0.489 42 c N -0.232 118.082 118.600 -0.477 0.000 3.320 42 c HA 0.791 5.360 4.570 -0.001 0.000 0.335 42 c C 0.747 174.835 174.090 -0.003 0.000 1.430 42 c CA -0.810 55.433 56.329 -0.143 0.000 1.271 42 c CB 1.228 43.683 42.510 -0.091 0.000 1.609 42 c HN 0.570 nan 8.230 nan 0.000 0.457 43 G N -0.359 108.534 108.800 0.154 0.000 2.568 43 G HA2 0.809 4.768 3.960 -0.001 0.000 0.293 43 G HA3 0.809 4.768 3.960 -0.001 0.000 0.293 43 G C -0.319 174.658 174.900 0.129 0.000 1.347 43 G CA 0.178 45.429 45.100 0.252 0.000 1.039 43 G HN 1.470 nan 8.290 nan 0.000 0.523 44 G N -2.418 106.468 108.800 0.143 0.000 2.506 44 G HA2 0.526 4.486 3.960 -0.001 0.000 0.292 44 G HA3 0.526 4.486 3.960 -0.001 0.000 0.292 44 G C -1.403 173.562 174.900 0.109 0.000 1.425 44 G CA -0.380 44.776 45.100 0.093 0.000 0.788 44 G HN 0.684 nan 8.290 nan 0.000 0.490 45 T N 0.643 115.252 114.554 0.091 0.000 2.824 45 T HA 0.466 4.816 4.350 -0.001 0.000 0.282 45 T C -0.497 174.270 174.700 0.111 0.000 0.993 45 T CA -0.360 61.802 62.100 0.104 0.000 0.967 45 T CB 1.665 70.577 68.868 0.075 0.000 0.960 45 T HN 0.596 nan 8.240 nan 0.000 0.441 46 L N 5.594 126.890 121.223 0.122 0.000 2.369 46 L HA 0.401 4.741 4.340 -0.001 0.000 0.279 46 L C 0.856 177.795 176.870 0.115 0.000 1.108 46 L CA 0.271 55.181 54.840 0.116 0.000 0.852 46 L CB -0.133 41.990 42.059 0.106 0.000 1.169 46 L HN 0.784 nan 8.230 nan 0.000 0.452 47 I N 0.900 121.544 120.570 0.124 0.000 4.187 47 I HA 0.414 4.583 4.170 -0.001 0.000 0.326 47 I C 0.503 176.682 176.117 0.104 0.000 1.302 47 I CA -0.184 61.175 61.300 0.098 0.000 1.196 47 I CB -0.019 38.021 38.000 0.067 0.000 1.095 47 I HN 0.417 nan 8.210 nan 0.000 0.411 48 R N 0.924 121.519 120.500 0.159 0.000 2.831 48 R HA 0.377 4.717 4.340 -0.001 0.000 0.266 48 R C 0.051 176.438 176.300 0.144 0.000 1.051 48 R CA -0.599 55.600 56.100 0.165 0.000 0.943 48 R CB 0.947 31.413 30.300 0.276 0.000 1.228 48 R HN 0.052 nan 8.270 nan 0.000 0.467 49 Q N 0.798 120.662 119.800 0.107 0.000 2.364 49 Q HA -0.109 4.231 4.340 -0.001 0.000 0.209 49 Q C 0.447 176.468 176.000 0.035 0.000 0.977 49 Q CA 1.406 57.247 55.803 0.063 0.000 0.885 49 Q CB 0.123 28.887 28.738 0.043 0.000 0.941 49 Q HN 0.391 nan 8.270 nan 0.000 0.464 50 N N -1.735 116.989 118.700 0.039 0.000 2.365 50 N HA 0.059 4.798 4.740 -0.001 0.000 0.257 50 N C -1.477 173.881 175.510 -0.253 0.000 1.287 50 N CA -0.166 52.815 53.050 -0.114 0.000 0.882 50 N CB -0.062 38.314 38.487 -0.186 0.000 1.250 50 N HN 0.040 nan 8.380 nan 0.000 0.507 51 W N 0.036 121.331 121.300 -0.009 0.000 3.129 51 W HA 0.609 5.268 4.660 -0.001 0.000 0.333 51 W C -1.001 175.518 176.519 -0.001 0.000 1.141 51 W CA -0.739 56.598 57.345 -0.014 0.000 1.224 51 W CB 1.894 31.337 29.460 -0.029 0.000 1.393 51 W HN -0.298 nan 8.180 nan 0.000 0.499 52 V N 4.387 124.463 119.914 0.270 0.000 2.680 52 V HA 0.506 4.626 4.120 -0.001 0.000 0.309 52 V C -0.314 175.882 176.094 0.171 0.000 1.052 52 V CA -1.182 61.220 62.300 0.170 0.000 0.908 52 V CB 1.992 33.877 31.823 0.103 0.000 1.001 52 V HN 0.604 nan 8.190 nan 0.000 0.431 53 M N 3.986 123.659 119.600 0.121 0.000 2.268 53 M HA 0.662 5.142 4.480 -0.001 0.000 0.344 53 M C -0.479 175.854 176.300 0.056 0.000 1.106 53 M CA 0.344 55.701 55.300 0.095 0.000 1.010 53 M CB 1.576 34.222 32.600 0.078 0.000 1.649 53 M HN 0.833 nan 8.290 nan 0.000 0.443 54 T N 2.635 117.205 114.554 0.026 0.000 2.647 54 T HA 0.806 5.156 4.350 -0.001 0.000 0.295 54 T C -1.484 173.148 174.700 -0.114 0.000 1.126 54 T CA -0.407 61.673 62.100 -0.034 0.000 1.040 54 T CB 1.393 70.241 68.868 -0.032 0.000 1.472 54 T HN 0.838 nan 8.240 nan 0.000 0.500 55 A N 0.514 123.205 122.820 -0.215 0.000 2.327 55 A HA 0.719 5.038 4.320 -0.001 0.000 0.283 55 A C 1.509 178.815 177.584 -0.463 0.000 1.127 55 A CA 0.253 52.072 52.037 -0.364 0.000 0.810 55 A CB 0.230 18.922 19.000 -0.512 0.000 1.066 55 A HN 1.212 nan 8.150 nan 0.000 0.492 56 A N 1.083 123.527 122.820 -0.628 0.000 1.972 56 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 56 A C 1.797 178.984 177.584 -0.663 0.000 1.169 56 A CA 1.813 53.399 52.037 -0.751 0.000 0.635 56 A CB -1.025 17.128 19.000 -1.411 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.446 57 H N -1.895 116.783 119.070 -0.653 0.000 2.521 57 H HA -0.067 4.488 4.556 -0.001 0.000 0.286 57 H C 1.748 177.049 175.328 -0.045 0.000 1.034 57 H CA 1.357 57.326 56.048 -0.132 0.000 1.278 57 H CB -0.683 29.140 29.762 0.102 0.000 1.386 57 H HN 0.422 nan 8.280 nan 0.000 0.567 58 c N 1.515 119.859 118.600 -0.427 0.000 2.448 58 c HA 0.008 4.577 4.570 -0.001 0.000 0.280 58 c C 2.453 176.489 174.090 -0.090 0.000 1.398 58 c CA 0.727 56.922 56.329 -0.223 0.000 1.774 58 c CB -0.594 41.768 42.510 -0.247 0.000 1.888 58 c HN 0.681 nan 8.230 nan 0.000 0.519 59 V N -3.112 116.751 119.914 -0.085 0.000 3.214 59 V HA 0.244 4.364 4.120 -0.001 0.000 0.330 59 V C 1.062 177.174 176.094 0.030 0.000 1.403 59 V CA 0.534 62.822 62.300 -0.020 0.000 1.143 59 V CB -0.557 31.256 31.823 -0.017 0.000 1.098 59 V HN 0.195 nan 8.190 nan 0.000 0.463 60 D N 1.745 122.189 120.400 0.073 0.000 2.144 60 D HA -0.044 4.596 4.640 -0.001 0.000 0.199 60 D C 1.287 177.635 176.300 0.080 0.000 0.984 60 D CA 0.993 55.075 54.000 0.138 0.000 0.834 60 D CB 0.085 41.017 40.800 0.220 0.000 0.955 60 D HN 0.521 nan 8.370 nan 0.000 0.465 61 R N 1.143 121.663 120.500 0.032 0.000 2.679 61 R HA 0.106 4.446 4.340 -0.001 0.000 0.269 61 R C 0.458 176.759 176.300 0.002 0.000 1.076 61 R CA -0.057 56.041 56.100 -0.004 0.000 1.160 61 R CB 0.554 30.810 30.300 -0.072 0.000 1.054 61 R HN -0.030 nan 8.270 nan 0.000 0.507 62 E N 3.129 123.329 120.200 -0.001 0.000 2.110 62 E HA 0.088 4.437 4.350 -0.001 0.000 0.300 62 E C -0.334 176.267 176.600 0.002 0.000 1.278 62 E CA 0.144 56.550 56.400 0.009 0.000 1.365 62 E CB -0.102 29.605 29.700 0.011 0.000 1.283 62 E HN 0.317 nan 8.360 nan 0.000 0.490 63 L N -0.069 121.158 121.223 0.006 0.000 2.286 63 L HA 0.458 4.798 4.340 -0.001 0.000 0.265 63 L C 0.776 177.690 176.870 0.074 0.000 1.012 63 L CA -0.844 54.011 54.840 0.024 0.000 0.818 63 L CB 1.740 43.789 42.059 -0.017 0.000 1.337 63 L HN 0.018 nan 8.230 nan 0.000 0.438 64 T N 0.159 114.776 114.554 0.105 0.000 2.849 64 T HA 0.709 5.058 4.350 -0.001 0.000 0.276 64 T C -0.532 174.339 174.700 0.285 0.000 0.971 64 T CA -0.584 61.604 62.100 0.146 0.000 0.949 64 T CB 1.338 70.259 68.868 0.090 0.000 1.093 64 T HN 0.724 nan 8.240 nan 0.000 0.545 65 R N -1.698 118.870 120.500 0.113 0.000 2.765 65 R HA 0.636 4.975 4.340 -0.001 0.000 0.277 65 R C -2.442 173.795 176.300 -0.106 0.000 1.028 65 R CA -0.903 55.109 56.100 -0.147 0.000 0.860 65 R CB 0.537 30.456 30.300 -0.635 0.000 1.270 65 R HN 0.384 nan 8.270 nan 0.000 0.484 66 V N 1.663 121.511 119.914 -0.110 0.000 2.555 66 V HA 0.543 4.662 4.120 -0.001 0.000 0.302 66 V C -0.690 175.335 176.094 -0.115 0.000 1.038 66 V CA -0.712 61.544 62.300 -0.074 0.000 0.887 66 V CB 2.035 33.833 31.823 -0.041 0.000 0.991 66 V HN 0.543 nan 8.190 nan 0.000 0.434 67 V N 5.713 125.556 119.914 -0.119 0.000 2.409 67 V HA 0.566 4.685 4.120 -0.001 0.000 0.291 67 V C -0.181 175.831 176.094 -0.136 0.000 1.020 67 V CA -0.590 61.577 62.300 -0.223 0.000 0.848 67 V CB 1.737 33.397 31.823 -0.271 0.000 0.990 67 V HN 0.724 nan 8.190 nan 0.000 0.430 68 V N 1.552 121.371 119.914 -0.159 0.000 2.769 68 V HA 1.012 5.131 4.120 -0.001 0.000 0.312 68 V C 0.901 176.964 176.094 -0.051 0.000 1.058 68 V CA 0.053 62.329 62.300 -0.039 0.000 0.952 68 V CB 1.180 32.996 31.823 -0.012 0.000 1.019 68 V HN 1.514 nan 8.190 nan 0.000 0.445 69 G N 1.274 110.110 108.800 0.061 0.000 2.147 69 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 69 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 69 G C -0.041 174.884 174.900 0.042 0.000 1.005 69 G CA 0.590 45.730 45.100 0.067 0.000 0.713 69 G HN 1.382 nan 8.290 nan 0.000 0.515 70 E N -0.919 119.353 120.200 0.119 0.000 2.319 70 E HA 0.681 5.030 4.350 -0.001 0.000 0.268 70 E C 0.780 177.628 176.600 0.413 0.000 1.050 70 E CA -0.503 55.978 56.400 0.135 0.000 0.878 70 E CB 0.894 30.578 29.700 -0.026 0.000 1.066 70 E HN 0.420 nan 8.360 nan 0.000 0.406 71 H N 2.041 121.266 119.070 0.258 0.000 2.006 71 H HA 0.317 4.873 4.556 -0.001 0.000 0.189 71 H C -0.655 174.909 175.328 0.394 0.000 0.887 71 H CA -0.012 56.243 56.048 0.344 0.000 0.958 71 H CB 0.376 30.238 29.762 0.167 0.000 1.163 71 H HN 0.391 nan 8.280 nan 0.000 0.364 72 N N 1.406 120.185 118.700 0.131 0.000 2.446 72 N HA 0.117 4.857 4.740 -0.001 0.000 0.265 72 N C 0.557 176.055 175.510 -0.021 0.000 0.975 72 N CA -0.108 52.971 53.050 0.047 0.000 0.928 72 N CB 1.280 39.807 38.487 0.066 0.000 1.160 72 N HN 0.427 nan 8.380 nan 0.000 0.495 73 L N 2.467 123.613 121.223 -0.128 0.000 2.275 73 L HA -0.038 4.302 4.340 -0.001 0.000 0.215 73 L C 1.095 177.908 176.870 -0.096 0.000 1.119 73 L CA 0.799 55.499 54.840 -0.234 0.000 0.790 73 L CB -0.065 41.783 42.059 -0.352 0.000 0.919 73 L HN 0.513 nan 8.230 nan 0.000 0.443 74 N N -0.819 117.856 118.700 -0.043 0.000 2.205 74 N HA 0.117 4.857 4.740 -0.001 0.000 0.201 74 N C -0.074 175.438 175.510 0.003 0.000 1.128 74 N CA 0.193 53.235 53.050 -0.015 0.000 0.867 74 N CB 0.932 39.416 38.487 -0.005 0.000 0.996 74 N HN 0.441 nan 8.380 nan 0.000 0.503 75 Q N 0.258 120.064 119.800 0.011 0.000 2.421 75 Q HA 0.257 4.597 4.340 -0.001 0.000 0.280 75 Q C -1.166 174.851 176.000 0.028 0.000 1.085 75 Q CA -0.861 54.955 55.803 0.022 0.000 0.807 75 Q CB 2.001 30.758 28.738 0.032 0.000 1.405 75 Q HN -0.058 nan 8.270 nan 0.000 0.419 76 N N 0.610 119.325 118.700 0.026 0.000 2.431 76 N HA 0.031 4.770 4.740 -0.001 0.000 0.265 76 N C -0.276 175.243 175.510 0.014 0.000 1.184 76 N CA 0.579 53.645 53.050 0.026 0.000 0.943 76 N CB 0.493 38.994 38.487 0.022 0.000 1.080 76 N HN 0.524 nan 8.380 nan 0.000 0.477 77 N N 2.371 121.072 118.700 0.001 0.000 2.415 77 N HA 0.152 4.892 4.740 -0.001 0.000 0.176 77 N C 0.835 176.294 175.510 -0.084 0.000 1.042 77 N CA 0.585 53.620 53.050 -0.025 0.000 0.902 77 N CB 0.313 38.789 38.487 -0.018 0.000 0.986 77 N HN 0.744 nan 8.380 nan 0.000 0.447 78 G N -0.034 108.722 108.800 -0.073 0.000 2.157 78 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.248 78 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.248 78 G C 0.774 175.583 174.900 -0.152 0.000 0.979 78 G CA 0.966 46.014 45.100 -0.087 0.000 0.650 78 G HN 0.467 nan 8.290 nan 0.000 0.529 79 T N -2.528 111.901 114.554 -0.208 0.000 3.087 79 T HA 0.470 4.819 4.350 -0.001 0.000 0.283 79 T C 0.375 174.962 174.700 -0.188 0.000 0.956 79 T CA 0.527 62.457 62.100 -0.283 0.000 0.894 79 T CB 0.897 69.369 68.868 -0.660 0.000 1.160 79 T HN 0.318 nan 8.240 nan 0.000 0.532 80 E N 1.943 122.032 120.200 -0.185 0.000 2.390 80 E HA 0.499 4.848 4.350 -0.001 0.000 0.261 80 E C -0.308 176.089 176.600 -0.338 0.000 1.076 80 E CA 0.014 56.229 56.400 -0.308 0.000 0.905 80 E CB 0.533 29.955 29.700 -0.463 0.000 0.984 80 E HN 0.448 nan 8.360 nan 0.000 0.427 81 Q N 1.296 120.842 119.800 -0.424 0.000 2.323 81 Q HA 0.398 4.738 4.340 -0.001 0.000 0.271 81 Q C -1.393 174.333 176.000 -0.456 0.000 1.048 81 Q CA -0.653 54.969 55.803 -0.301 0.000 0.792 81 Q CB 1.604 30.264 28.738 -0.131 0.000 1.280 81 Q HN 0.489 nan 8.270 nan 0.000 0.441 82 Y N 0.691 120.925 120.300 -0.110 0.000 2.335 82 Y HA 0.618 5.168 4.550 -0.001 0.000 0.338 82 Y C -0.275 175.532 175.900 -0.155 0.000 0.977 82 Y CA -0.872 57.125 58.100 -0.171 0.000 1.114 82 Y CB 1.478 39.800 38.460 -0.229 0.000 1.182 82 Y HN 0.266 nan 8.280 nan 0.000 0.463 83 V N 2.069 121.958 119.914 -0.042 0.000 2.808 83 V HA 0.690 4.809 4.120 -0.001 0.000 0.308 83 V C 0.268 176.315 176.094 -0.079 0.000 1.099 83 V CA -1.152 61.115 62.300 -0.055 0.000 0.920 83 V CB 1.912 33.699 31.823 -0.060 0.000 1.014 83 V HN 0.944 nan 8.190 nan 0.000 0.425 84 G N 1.661 110.426 108.800 -0.058 0.000 2.572 84 G HA2 0.512 4.471 3.960 -0.001 0.000 0.261 84 G HA3 0.512 4.471 3.960 -0.001 0.000 0.261 84 G C -0.639 174.235 174.900 -0.042 0.000 1.197 84 G CA -0.395 44.682 45.100 -0.038 0.000 0.870 84 G HN 0.604 nan 8.290 nan 0.000 0.548 85 V N 0.834 120.739 119.914 -0.016 0.000 2.370 85 V HA 0.200 4.320 4.120 -0.001 0.000 0.279 85 V C 1.053 177.125 176.094 -0.037 0.000 1.029 85 V CA -0.211 62.068 62.300 -0.035 0.000 0.870 85 V CB 1.250 33.072 31.823 -0.002 0.000 0.984 85 V HN 1.001 nan 8.190 nan 0.000 0.451 86 Q N 4.268 124.017 119.800 -0.085 0.000 2.297 86 Q HA 0.184 4.524 4.340 -0.001 0.000 0.203 86 Q C 0.718 176.675 176.000 -0.072 0.000 0.931 86 Q CA 0.884 56.638 55.803 -0.082 0.000 0.885 86 Q CB 0.513 29.174 28.738 -0.127 0.000 0.991 86 Q HN 0.665 nan 8.270 nan 0.000 0.498 87 K N 0.292 120.634 120.400 -0.097 0.000 2.525 87 K HA 0.428 4.748 4.320 -0.001 0.000 0.254 87 K C -1.769 174.827 176.600 -0.006 0.000 0.934 87 K CA -0.506 55.753 56.287 -0.047 0.000 0.802 87 K CB 1.560 34.020 32.500 -0.066 0.000 1.295 87 K HN 0.078 nan 8.250 nan 0.000 0.433 88 I N 3.855 124.452 120.570 0.045 0.000 2.378 88 I HA 0.317 4.487 4.170 -0.001 0.000 0.291 88 I C -0.806 175.386 176.117 0.125 0.000 0.992 88 I CA -1.106 60.243 61.300 0.082 0.000 1.154 88 I CB 1.962 40.002 38.000 0.068 0.000 1.315 88 I HN 0.196 nan 8.210 nan 0.000 0.448 89 V N 7.367 127.389 119.914 0.180 0.000 2.326 89 V HA 0.341 4.461 4.120 -0.001 0.000 0.281 89 V C 0.063 176.330 176.094 0.287 0.000 1.015 89 V CA -0.661 61.765 62.300 0.209 0.000 0.823 89 V CB 1.607 33.540 31.823 0.184 0.000 1.009 89 V HN 0.389 nan 8.190 nan 0.000 0.436 90 V N 3.766 123.827 119.914 0.245 0.000 2.617 90 V HA 0.323 4.443 4.120 -0.001 0.000 0.298 90 V C 0.523 176.766 176.094 0.249 0.000 1.048 90 V CA -0.764 61.663 62.300 0.212 0.000 0.964 90 V CB 1.451 33.365 31.823 0.151 0.000 1.004 90 V HN 0.827 nan 8.190 nan 0.000 0.466 91 H N 7.003 126.047 119.070 -0.044 0.000 3.034 91 H HA 0.036 4.591 4.556 -0.001 0.000 0.324 91 H C -1.520 173.762 175.328 -0.077 0.000 1.015 91 H CA -1.089 54.747 56.048 -0.353 0.000 1.429 91 H CB 1.647 31.056 29.762 -0.588 0.000 1.429 91 H HN 0.389 nan 8.280 nan 0.000 0.585 92 P HA -0.170 nan 4.420 nan 0.000 0.221 92 P C 0.582 177.906 177.300 0.040 0.000 1.145 92 P CA 1.257 64.294 63.100 -0.105 0.000 0.795 92 P CB 0.059 31.592 31.700 -0.277 0.000 0.775 93 Y N -2.444 117.915 120.300 0.098 0.000 2.466 93 Y HA 0.125 4.675 4.550 -0.001 0.000 0.272 93 Y C 1.322 177.159 175.900 -0.105 0.000 1.169 93 Y CA -1.622 56.338 58.100 -0.233 0.000 1.285 93 Y CB -0.910 36.949 38.460 -1.002 0.000 1.078 93 Y HN 0.067 nan 8.280 nan 0.000 0.523 94 W N 3.067 124.430 121.300 0.104 0.000 2.257 94 W HA 0.046 4.706 4.660 -0.001 0.000 0.337 94 W C -0.443 176.126 176.519 0.083 0.000 1.321 94 W CA 0.360 57.777 57.345 0.119 0.000 1.267 94 W CB 0.562 30.085 29.460 0.105 0.000 1.187 94 W HN 0.084 nan 8.180 nan 0.000 0.565 95 N N 3.789 122.011 118.700 -0.797 0.000 2.504 95 N HA 0.136 4.875 4.740 -0.001 0.000 0.280 95 N C 0.424 175.173 175.510 -1.268 0.000 1.052 95 N CA -0.326 52.256 53.050 -0.780 0.000 0.887 95 N CB 1.473 39.734 38.487 -0.375 0.000 1.323 95 N HN 0.345 nan 8.380 nan 0.000 0.509 96 T N 0.939 114.880 114.554 -1.021 0.000 2.778 96 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 96 T C 0.352 174.821 174.700 -0.385 0.000 1.050 96 T CA 1.308 63.046 62.100 -0.604 0.000 1.137 96 T CB -0.024 68.767 68.868 -0.128 0.000 0.860 96 T HN 0.516 nan 8.240 nan 0.000 0.468 97 D N 0.558 120.763 120.400 -0.325 0.000 2.349 97 D HA 0.148 4.787 4.640 -0.001 0.000 0.224 97 D C 0.660 176.820 176.300 -0.233 0.000 1.029 97 D CA 0.411 54.280 54.000 -0.218 0.000 0.879 97 D CB 0.166 40.871 40.800 -0.158 0.000 0.906 97 D HN 0.369 nan 8.370 nan 0.000 0.528 98 D N -1.862 118.342 120.400 -0.327 0.000 2.904 98 D HA 0.555 5.195 4.640 -0.001 0.000 0.290 98 D C 0.304 176.435 176.300 -0.282 0.000 1.180 98 D CA 0.246 54.092 54.000 -0.256 0.000 1.065 98 D CB 1.271 41.951 40.800 -0.201 0.000 1.386 98 D HN -0.142 nan 8.370 nan 0.000 0.599 99 A N -1.393 121.406 122.820 -0.035 0.000 3.624 99 A HA 0.246 4.566 4.320 -0.001 0.000 0.225 99 A C 1.426 179.029 177.584 0.032 0.000 0.899 99 A CA 1.367 53.418 52.037 0.023 0.000 1.848 99 A CB -2.238 16.788 19.000 0.043 0.000 0.804 99 A HN 1.958 nan 8.150 nan 0.000 0.720 100 G N -2.437 106.411 108.800 0.080 0.000 2.512 100 G HA2 0.217 4.176 3.960 -0.001 0.000 0.210 100 G HA3 0.217 4.176 3.960 -0.001 0.000 0.210 100 G C 0.384 175.361 174.900 0.128 0.000 1.295 100 G CA 0.650 45.741 45.100 -0.016 0.000 0.934 100 G HN 1.937 nan 8.290 nan 0.000 0.554 101 Y N -1.437 118.925 120.300 0.104 0.000 4.177 101 Y HA -0.159 4.391 4.550 -0.001 0.000 0.227 101 Y C 0.812 176.662 175.900 -0.083 0.000 1.154 101 Y CA 1.023 59.057 58.100 -0.111 0.000 1.887 101 Y CB -1.777 36.642 38.460 -0.068 0.000 1.594 101 Y HN 0.730 nan 8.280 nan 0.000 0.668 102 D N 1.664 122.038 120.400 -0.043 0.000 2.558 102 D HA 0.492 5.132 4.640 -0.001 0.000 0.221 102 D C -0.116 175.937 176.300 -0.413 0.000 1.143 102 D CA 0.284 54.058 54.000 -0.376 0.000 1.010 102 D CB -0.281 40.437 40.800 -0.137 0.000 1.068 102 D HN 0.472 nan 8.370 nan 0.000 0.511 103 I N 0.813 121.110 120.570 -0.454 0.000 2.841 103 I HA 0.670 4.840 4.170 -0.001 0.000 0.298 103 I C -1.936 174.074 176.117 -0.178 0.000 1.304 103 I CA -0.562 60.541 61.300 -0.328 0.000 1.019 103 I CB 1.789 39.510 38.000 -0.465 0.000 1.282 103 I HN 0.246 nan 8.210 nan 0.000 0.432 104 A N 6.923 129.741 122.820 -0.004 0.000 2.594 104 A HA 0.801 5.120 4.320 -0.001 0.000 0.295 104 A C -2.181 175.528 177.584 0.208 0.000 1.071 104 A CA -0.544 51.582 52.037 0.148 0.000 0.685 104 A CB 1.735 20.737 19.000 0.004 0.000 1.285 104 A HN 0.610 nan 8.150 nan 0.000 0.405 105 L N 1.545 122.925 121.223 0.261 0.000 2.341 105 L HA 0.592 4.931 4.340 -0.001 0.000 0.278 105 L C -1.026 176.037 176.870 0.322 0.000 1.005 105 L CA -0.515 54.476 54.840 0.253 0.000 0.818 105 L CB 1.697 43.819 42.059 0.106 0.000 1.259 105 L HN 0.599 nan 8.230 nan 0.000 0.418 106 L N 3.547 124.947 121.223 0.295 0.000 2.313 106 L HA 0.559 4.898 4.340 -0.001 0.000 0.283 106 L C -0.152 176.679 176.870 -0.064 0.000 1.013 106 L CA -0.557 54.355 54.840 0.120 0.000 0.816 106 L CB 1.909 44.001 42.059 0.055 0.000 1.236 106 L HN 0.582 nan 8.230 nan 0.000 0.419 107 R N 3.729 123.974 120.500 -0.424 0.000 2.221 107 R HA 0.537 4.876 4.340 -0.001 0.000 0.327 107 R C -0.737 175.279 176.300 -0.473 0.000 1.033 107 R CA -0.526 54.991 56.100 -0.971 0.000 0.887 107 R CB 0.724 30.304 30.300 -1.201 0.000 1.057 107 R HN 0.597 nan 8.270 nan 0.000 0.455 108 L N 3.601 124.578 121.223 -0.409 0.000 2.436 108 L HA 0.249 4.589 4.340 -0.001 0.000 0.265 108 L C 1.496 178.246 176.870 -0.200 0.000 1.168 108 L CA -0.288 54.418 54.840 -0.224 0.000 0.815 108 L CB 1.151 43.116 42.059 -0.156 0.000 1.109 108 L HN 0.815 nan 8.230 nan 0.000 0.462 109 A N 1.447 124.191 122.820 -0.126 0.000 1.969 109 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 109 A C 1.003 178.536 177.584 -0.086 0.000 1.169 109 A CA 1.798 53.776 52.037 -0.098 0.000 0.635 109 A CB -0.369 18.596 19.000 -0.059 0.000 0.810 109 A HN 0.810 nan 8.150 nan 0.000 0.445 110 Q N -1.376 118.377 119.800 -0.079 0.000 2.451 110 Q HA 0.666 5.005 4.340 -0.001 0.000 0.281 110 Q C -0.358 175.604 176.000 -0.064 0.000 1.099 110 Q CA -0.260 55.507 55.803 -0.060 0.000 0.806 110 Q CB 0.901 29.616 28.738 -0.038 0.000 1.419 110 Q HN 0.330 nan 8.270 nan 0.000 0.427 111 S N 0.536 116.208 115.700 -0.046 0.000 2.545 111 S HA 0.552 5.021 4.470 -0.001 0.000 0.275 111 S C 0.722 175.310 174.600 -0.020 0.000 1.299 111 S CA 0.080 58.261 58.200 -0.032 0.000 1.048 111 S CB 0.598 63.790 63.200 -0.015 0.000 0.938 111 S HN 1.302 nan 8.310 nan 0.000 0.496 112 V N 2.019 121.926 119.914 -0.012 0.000 3.083 112 V HA 0.567 4.686 4.120 -0.001 0.000 0.306 112 V C 0.334 176.431 176.094 0.005 0.000 1.077 112 V CA -0.651 61.645 62.300 -0.007 0.000 1.073 112 V CB 0.705 32.525 31.823 -0.006 0.000 1.081 112 V HN 0.698 nan 8.190 nan 0.000 0.474 113 T N 4.085 118.643 114.554 0.007 0.000 2.806 113 T HA 0.562 4.911 4.350 -0.001 0.000 0.290 113 T C -0.368 174.347 174.700 0.025 0.000 0.966 113 T CA -0.194 61.915 62.100 0.015 0.000 1.060 113 T CB 0.852 69.728 68.868 0.014 0.000 0.927 113 T HN 0.483 nan 8.240 nan 0.000 0.485 114 L N 4.945 126.184 121.223 0.026 0.000 2.371 114 L HA 0.525 4.865 4.340 -0.001 0.000 0.272 114 L C 0.564 177.451 176.870 0.028 0.000 1.124 114 L CA 0.131 54.989 54.840 0.030 0.000 0.816 114 L CB 0.508 42.582 42.059 0.025 0.000 1.129 114 L HN 0.906 nan 8.230 nan 0.000 0.448 115 N N -0.972 117.746 118.700 0.030 0.000 3.517 115 N HA 0.196 4.935 4.740 -0.001 0.000 0.329 115 N C 0.210 175.691 175.510 -0.048 0.000 1.569 115 N CA -0.287 52.772 53.050 0.015 0.000 0.852 115 N CB 0.072 38.602 38.487 0.071 0.000 1.955 115 N HN 0.093 nan 8.380 nan 0.000 0.555 116 S N -1.454 114.149 115.700 -0.162 0.000 2.419 116 S HA -0.023 4.447 4.470 -0.001 0.000 0.233 116 S C 0.651 174.989 174.600 -0.437 0.000 1.016 116 S CA 1.109 59.082 58.200 -0.378 0.000 0.974 116 S CB -0.606 62.177 63.200 -0.694 0.000 0.786 116 S HN 0.510 nan 8.310 nan 0.000 0.492 117 Y N 0.053 120.343 120.300 -0.017 0.000 2.478 117 Y HA 0.354 4.904 4.550 -0.001 0.000 0.261 117 Y C 0.240 176.152 175.900 0.019 0.000 1.127 117 Y CA -0.232 57.866 58.100 -0.004 0.000 1.288 117 Y CB 0.529 38.988 38.460 -0.003 0.000 1.084 117 Y HN -0.058 nan 8.280 nan 0.000 0.530 118 V N 2.109 122.099 119.914 0.127 0.000 2.419 118 V HA 0.391 4.510 4.120 -0.001 0.000 0.287 118 V C -0.646 175.485 176.094 0.062 0.000 1.017 118 V CA -0.766 61.593 62.300 0.098 0.000 0.844 118 V CB 1.172 33.045 31.823 0.084 0.000 1.011 118 V HN 0.017 nan 8.190 nan 0.000 0.429 119 Q N 3.219 123.059 119.800 0.067 0.000 2.495 119 Q HA 0.629 4.969 4.340 -0.001 0.000 0.287 119 Q C -0.993 175.054 176.000 0.079 0.000 1.078 119 Q CA -0.839 54.998 55.803 0.056 0.000 0.793 119 Q CB 3.345 32.105 28.738 0.037 0.000 1.459 119 Q HN 0.550 nan 8.270 nan 0.000 0.422 120 L N 0.610 121.876 121.223 0.072 0.000 2.417 120 L HA 0.440 4.779 4.340 -0.001 0.000 0.268 120 L C 0.955 177.886 176.870 0.101 0.000 1.158 120 L CA -0.494 54.397 54.840 0.084 0.000 0.819 120 L CB 0.472 42.572 42.059 0.069 0.000 1.112 120 L HN 0.662 nan 8.230 nan 0.000 0.458 121 G N 1.818 110.688 108.800 0.116 0.000 2.432 121 G HA2 0.413 4.372 3.960 -0.001 0.000 0.257 121 G HA3 0.413 4.372 3.960 -0.001 0.000 0.257 121 G C -0.380 174.585 174.900 0.108 0.000 1.238 121 G CA -0.400 44.784 45.100 0.141 0.000 0.838 121 G HN 0.326 nan 8.290 nan 0.000 0.547 122 V N 3.197 123.186 119.914 0.124 0.000 2.461 122 V HA 0.216 4.335 4.120 -0.001 0.000 0.275 122 V C 0.012 176.141 176.094 0.059 0.000 1.047 122 V CA -0.667 61.686 62.300 0.088 0.000 0.955 122 V CB 1.050 32.937 31.823 0.107 0.000 0.988 122 V HN 0.438 nan 8.190 nan 0.000 0.471 123 L N 8.373 129.607 121.223 0.019 0.000 2.325 123 L HA 0.597 4.936 4.340 -0.001 0.000 0.279 123 L C -1.727 175.103 176.870 -0.067 0.000 1.054 123 L CA -1.789 53.033 54.840 -0.030 0.000 0.804 123 L CB 1.015 43.065 42.059 -0.016 0.000 1.200 123 L HN 0.470 nan 8.230 nan 0.000 0.436 124 P HA 0.284 nan 4.420 nan 0.000 0.273 124 P C -0.499 176.749 177.300 -0.086 0.000 1.250 124 P CA -0.548 62.439 63.100 -0.187 0.000 0.793 124 P CB 0.290 31.705 31.700 -0.475 0.000 1.011 125 R N 0.486 120.961 120.500 -0.042 0.000 2.594 125 R HA 0.504 4.843 4.340 -0.001 0.000 0.272 125 R C 0.818 177.104 176.300 -0.022 0.000 1.074 125 R CA 0.075 56.163 56.100 -0.020 0.000 1.105 125 R CB -1.058 29.240 30.300 -0.002 0.000 1.008 125 R HN 0.770 nan 8.270 nan 0.000 0.472 126 A N 0.492 123.303 122.820 -0.014 0.000 2.567 126 A HA 0.457 4.777 4.320 -0.001 0.000 0.240 126 A C 1.843 179.417 177.584 -0.016 0.000 1.053 126 A CA 1.041 53.070 52.037 -0.013 0.000 0.755 126 A CB -0.545 18.451 19.000 -0.006 0.000 0.978 126 A HN 2.581 nan 8.150 nan 0.000 0.507 127 G N 1.652 110.436 108.800 -0.026 0.000 2.199 127 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.254 127 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.254 127 G C 0.625 175.519 174.900 -0.010 0.000 0.982 127 G CA 1.020 46.104 45.100 -0.028 0.000 0.632 127 G HN 2.234 nan 8.290 nan 0.000 0.529 128 T N 0.340 114.899 114.554 0.009 0.000 2.867 128 T HA 0.555 4.904 4.350 -0.001 0.000 0.297 128 T C 0.298 175.037 174.700 0.066 0.000 0.989 128 T CA -0.210 61.918 62.100 0.045 0.000 1.159 128 T CB 1.387 70.308 68.868 0.089 0.000 0.928 128 T HN 0.404 nan 8.240 nan 0.000 0.538 129 I N 3.530 124.127 120.570 0.046 0.000 2.474 129 I HA 0.392 4.562 4.170 -0.001 0.000 0.294 129 I C 0.338 176.466 176.117 0.018 0.000 1.005 129 I CA -1.242 60.077 61.300 0.032 0.000 1.113 129 I CB 1.638 39.640 38.000 0.004 0.000 1.289 129 I HN 0.711 nan 8.210 nan 0.000 0.436 130 L N 3.990 125.205 121.223 -0.013 0.000 2.379 130 L HA 0.577 4.917 4.340 -0.001 0.000 0.269 130 L C 0.815 177.658 176.870 -0.046 0.000 1.084 130 L CA -0.652 54.148 54.840 -0.066 0.000 0.802 130 L CB 1.315 43.279 42.059 -0.157 0.000 1.175 130 L HN 0.691 nan 8.230 nan 0.000 0.448 131 A N 1.898 124.690 122.820 -0.047 0.000 2.406 131 A HA 0.107 4.426 4.320 -0.001 0.000 0.243 131 A C 0.053 177.612 177.584 -0.043 0.000 1.082 131 A CA -0.283 51.734 52.037 -0.034 0.000 0.786 131 A CB -0.026 18.957 19.000 -0.028 0.000 1.029 131 A HN 0.796 nan 8.150 nan 0.000 0.495 132 N N 0.439 119.118 118.700 -0.034 0.000 2.407 132 N HA -0.024 4.715 4.740 -0.001 0.000 0.250 132 N C 0.450 175.933 175.510 -0.043 0.000 1.236 132 N CA 1.406 54.432 53.050 -0.041 0.000 0.879 132 N CB -0.051 38.413 38.487 -0.038 0.000 1.088 132 N HN 0.749 nan 8.380 nan 0.000 0.450 133 N N 0.292 118.959 118.700 -0.055 0.000 2.776 133 N HA -0.210 4.529 4.740 -0.001 0.000 0.249 133 N C -1.382 174.092 175.510 -0.060 0.000 1.111 133 N CA 0.891 53.908 53.050 -0.055 0.000 0.711 133 N CB -1.239 37.234 38.487 -0.023 0.000 1.065 133 N HN 0.435 nan 8.380 nan 0.000 0.556 134 S N 1.017 116.665 115.700 -0.087 0.000 2.565 134 S HA 0.338 4.807 4.470 -0.001 0.000 0.276 134 S C -2.257 172.279 174.600 -0.106 0.000 1.326 134 S CA -0.724 57.425 58.200 -0.086 0.000 1.045 134 S CB 1.150 64.276 63.200 -0.123 0.000 0.918 134 S HN 0.183 nan 8.310 nan 0.000 0.505 135 P HA 0.322 nan 4.420 nan 0.000 0.276 135 P C -0.978 176.344 177.300 0.037 0.000 1.264 135 P CA -0.168 62.967 63.100 0.058 0.000 0.769 135 P CB -0.064 31.777 31.700 0.235 0.000 0.840 136 c N 3.827 122.337 118.600 -0.150 0.000 3.171 136 c HA 0.579 5.148 4.570 -0.001 0.000 0.308 136 c C -0.853 173.101 174.090 -0.226 0.000 1.334 136 c CA -0.435 55.867 56.329 -0.045 0.000 1.473 136 c CB 1.546 43.944 42.510 -0.186 0.000 1.866 136 c HN 0.494 nan 8.230 nan 0.000 0.465 137 Y N 0.714 121.026 120.300 0.019 0.000 2.462 137 Y HA 0.682 5.231 4.550 -0.001 0.000 0.346 137 Y C -0.005 175.786 175.900 -0.182 0.000 0.976 137 Y CA -0.580 57.483 58.100 -0.063 0.000 1.044 137 Y CB 1.405 39.770 38.460 -0.157 0.000 1.230 137 Y HN 0.646 nan 8.280 nan 0.000 0.455 138 I N 3.269 123.836 120.570 -0.004 0.000 2.437 138 I HA 0.586 4.755 4.170 -0.001 0.000 0.298 138 I C -0.581 175.478 176.117 -0.097 0.000 0.984 138 I CA -0.166 61.114 61.300 -0.034 0.000 1.214 138 I CB 1.029 39.082 38.000 0.088 0.000 1.365 138 I HN 0.786 nan 8.210 nan 0.000 0.469 139 T N 2.761 117.215 114.554 -0.167 0.000 2.907 139 T HA 0.943 5.293 4.350 -0.001 0.000 0.292 139 T C -0.360 174.227 174.700 -0.189 0.000 1.043 139 T CA -0.604 61.349 62.100 -0.246 0.000 1.003 139 T CB 1.868 70.482 68.868 -0.424 0.000 1.084 139 T HN 1.056 nan 8.240 nan 0.000 0.483 140 G N -0.147 108.482 108.800 -0.285 0.000 2.316 140 G HA2 0.374 4.333 3.960 -0.001 0.000 0.296 140 G HA3 0.374 4.333 3.960 -0.001 0.000 0.296 140 G C -1.203 173.497 174.900 -0.334 0.000 1.399 140 G CA -0.865 44.097 45.100 -0.229 0.000 0.833 140 G HN 0.667 nan 8.290 nan 0.000 0.565 141 W N 1.189 122.445 121.300 -0.073 0.000 3.223 141 W HA 0.372 5.032 4.660 -0.000 0.000 0.389 141 W C 1.154 177.614 176.519 -0.097 0.000 1.118 141 W CA -0.095 57.140 57.345 -0.183 0.000 1.902 141 W CB 0.756 29.911 29.460 -0.508 0.000 1.094 141 W HN 0.813 nan 8.180 nan 0.000 0.666 142 G N 0.894 109.799 108.800 0.175 0.000 2.684 142 G HA2 0.276 4.235 3.960 -0.001 0.000 0.255 142 G HA3 0.276 4.235 3.960 -0.001 0.000 0.255 142 G C 0.141 175.114 174.900 0.122 0.000 1.219 142 G CA -0.695 44.512 45.100 0.178 0.000 0.901 142 G HN -0.045 nan 8.290 nan 0.000 0.548 143 L N -0.058 121.236 121.223 0.119 0.000 2.543 143 L HA 0.005 4.344 4.340 -0.001 0.000 0.285 143 L C 1.996 178.909 176.870 0.072 0.000 1.236 143 L CA 0.548 55.443 54.840 0.092 0.000 0.871 143 L CB 0.417 42.528 42.059 0.085 0.000 1.121 143 L HN 0.796 nan 8.230 nan 0.000 0.501 144 T N -0.523 114.068 114.554 0.061 0.000 3.081 144 T HA 0.177 4.526 4.350 -0.001 0.000 0.250 144 T C 0.740 175.467 174.700 0.046 0.000 1.100 144 T CA 0.003 62.133 62.100 0.050 0.000 1.038 144 T CB 0.381 69.276 68.868 0.045 0.000 0.962 144 T HN 0.618 nan 8.240 nan 0.000 0.516 148 N N 0.388 119.115 118.700 0.045 0.000 2.714 148 N HA -0.160 4.580 4.740 -0.001 0.000 0.250 148 N C 0.573 176.108 175.510 0.043 0.000 1.117 148 N CA 1.516 54.591 53.050 0.043 0.000 0.719 148 N CB -0.878 37.630 38.487 0.034 0.000 1.081 148 N HN 0.931 nan 8.380 nan 0.000 0.557 149 G N -0.352 108.477 108.800 0.048 0.000 2.882 149 G HA2 0.530 4.489 3.960 -0.001 0.000 0.164 149 G HA3 0.530 4.489 3.960 -0.001 0.000 0.164 149 G C 0.046 174.978 174.900 0.055 0.000 1.429 149 G CA -0.065 45.063 45.100 0.047 0.000 1.059 149 G HN 0.329 nan 8.290 nan 0.000 0.581 150 Q N -1.128 118.706 119.800 0.056 0.000 2.458 150 Q HA 0.653 4.993 4.340 -0.001 0.000 0.282 150 Q C -0.822 175.223 176.000 0.074 0.000 1.106 150 Q CA -0.937 54.904 55.803 0.063 0.000 0.814 150 Q CB 1.997 30.767 28.738 0.053 0.000 1.425 150 Q HN 0.342 nan 8.270 nan 0.000 0.437 151 L N 1.184 122.458 121.223 0.085 0.000 2.467 151 L HA 0.370 4.709 4.340 -0.001 0.000 0.270 151 L C 0.325 177.246 176.870 0.085 0.000 1.205 151 L CA -0.384 54.516 54.840 0.099 0.000 0.828 151 L CB 0.476 42.597 42.059 0.103 0.000 1.101 151 L HN 0.847 nan 8.230 nan 0.000 0.479 152 A N 1.883 124.765 122.820 0.103 0.000 2.371 152 A HA 0.235 4.554 4.320 -0.001 0.000 0.257 152 A C 0.676 178.344 177.584 0.140 0.000 1.089 152 A CA -0.292 51.805 52.037 0.100 0.000 0.794 152 A CB 0.644 19.691 19.000 0.078 0.000 1.029 152 A HN 0.895 nan 8.150 nan 0.000 0.488 153 Q N 0.046 119.907 119.800 0.102 0.000 2.212 153 Q HA 0.015 4.355 4.340 -0.001 0.000 0.199 153 Q C 0.560 176.655 176.000 0.159 0.000 0.950 153 Q CA 1.331 57.188 55.803 0.091 0.000 0.863 153 Q CB -0.104 28.661 28.738 0.046 0.000 0.944 153 Q HN 0.904 nan 8.270 nan 0.000 0.465 154 T N -1.442 113.171 114.554 0.099 0.000 2.888 154 T HA 0.464 4.814 4.350 -0.001 0.000 0.284 154 T C -0.272 174.318 174.700 -0.182 0.000 1.017 154 T CA -0.996 61.071 62.100 -0.055 0.000 1.022 154 T CB 1.572 70.338 68.868 -0.169 0.000 1.013 154 T HN 0.012 nan 8.240 nan 0.000 0.465 155 L N 2.663 123.617 121.223 -0.449 0.000 2.540 155 L HA 0.211 4.550 4.340 -0.001 0.000 0.276 155 L C 0.080 176.736 176.870 -0.356 0.000 1.212 155 L CA 0.812 55.174 54.840 -0.797 0.000 0.893 155 L CB -0.009 41.661 42.059 -0.649 0.000 1.138 155 L HN 0.646 nan 8.230 nan 0.000 0.491 156 Q N 4.586 124.195 119.800 -0.319 0.000 2.297 156 Q HA 0.440 4.780 4.340 -0.001 0.000 0.268 156 Q C -1.070 174.867 176.000 -0.104 0.000 1.045 156 Q CA -0.578 55.149 55.803 -0.126 0.000 0.861 156 Q CB 2.021 30.713 28.738 -0.076 0.000 1.344 156 Q HN 0.751 nan 8.270 nan 0.000 0.452 157 Q N -0.713 119.090 119.800 0.005 0.000 2.397 157 Q HA 0.873 5.213 4.340 -0.001 0.000 0.275 157 Q C -1.740 174.362 176.000 0.170 0.000 1.090 157 Q CA -1.076 54.762 55.803 0.059 0.000 0.809 157 Q CB 2.303 31.116 28.738 0.125 0.000 1.362 157 Q HN 0.543 nan 8.270 nan 0.000 0.431 158 A N 1.870 124.820 122.820 0.217 0.000 2.486 158 A HA 0.484 4.803 4.320 -0.001 0.000 0.300 158 A C -2.045 175.636 177.584 0.160 0.000 1.048 158 A CA -0.667 51.496 52.037 0.210 0.000 0.696 158 A CB 1.302 20.368 19.000 0.111 0.000 1.278 158 A HN 0.720 nan 8.150 nan 0.000 0.405 159 Y N 2.315 122.565 120.300 -0.084 0.000 2.465 159 Y HA 0.543 5.092 4.550 -0.001 0.000 0.331 159 Y C -0.663 175.088 175.900 -0.247 0.000 1.102 159 Y CA -0.250 57.560 58.100 -0.484 0.000 1.358 159 Y CB 0.370 38.624 38.460 -0.343 0.000 1.213 159 Y HN 0.483 nan 8.280 nan 0.000 0.525 160 L N 10.257 131.087 121.223 -0.654 0.000 2.529 160 L HA 0.316 4.656 4.340 -0.001 0.000 0.258 160 L C -2.487 174.068 176.870 -0.525 0.000 1.032 160 L CA -1.989 52.589 54.840 -0.436 0.000 0.899 160 L CB 1.826 43.776 42.059 -0.182 0.000 1.174 160 L HN 0.548 nan 8.230 nan 0.000 0.458 161 P HA 0.086 nan 4.420 nan 0.000 0.271 161 P C 0.019 177.182 177.300 -0.229 0.000 1.218 161 P CA -0.059 62.779 63.100 -0.438 0.000 0.780 161 P CB 0.754 32.230 31.700 -0.375 0.000 0.901 162 T N -0.890 113.554 114.554 -0.182 0.000 2.856 162 T HA 0.279 4.628 4.350 -0.001 0.000 0.306 162 T C 0.165 174.822 174.700 -0.071 0.000 1.062 162 T CA -0.497 61.532 62.100 -0.119 0.000 1.083 162 T CB 0.175 68.973 68.868 -0.117 0.000 0.984 162 T HN 0.173 nan 8.240 nan 0.000 0.542 163 V N 3.480 123.372 119.914 -0.037 0.000 2.376 163 V HA 0.303 4.423 4.120 -0.001 0.000 0.287 163 V C 0.001 176.068 176.094 -0.045 0.000 1.015 163 V CA -1.117 61.154 62.300 -0.048 0.000 0.834 163 V CB 0.958 32.765 31.823 -0.025 0.000 1.001 163 V HN 1.147 nan 8.190 nan 0.000 0.428 164 D N 2.859 123.224 120.400 -0.058 0.000 2.354 164 D HA -0.093 4.546 4.640 -0.001 0.000 0.238 164 D C 1.084 177.387 176.300 0.005 0.000 1.250 164 D CA -0.124 53.870 54.000 -0.010 0.000 0.911 164 D CB 0.661 41.457 40.800 -0.007 0.000 1.163 164 D HN 0.446 nan 8.370 nan 0.000 0.456 165 Y N 0.932 121.206 120.300 -0.045 0.000 2.114 165 Y HA -0.238 4.312 4.550 -0.001 0.000 0.282 165 Y C 2.474 178.352 175.900 -0.037 0.000 1.165 165 Y CA 2.701 60.783 58.100 -0.031 0.000 1.148 165 Y CB -0.761 37.686 38.460 -0.021 0.000 0.972 165 Y HN 0.500 nan 8.280 nan 0.000 0.504 166 A N 0.253 122.979 122.820 -0.157 0.000 1.908 166 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 166 A C 2.336 179.767 177.584 -0.256 0.000 1.181 166 A CA 2.186 54.093 52.037 -0.216 0.000 0.627 166 A CB -1.103 17.854 19.000 -0.071 0.000 0.818 166 A HN 0.582 nan 8.150 nan 0.000 0.445 167 I N -1.444 118.976 120.570 -0.251 0.000 2.333 167 I HA -0.213 3.957 4.170 -0.001 0.000 0.246 167 I C 2.616 178.438 176.117 -0.491 0.000 1.106 167 I CA 0.949 62.025 61.300 -0.374 0.000 1.411 167 I CB -0.431 37.307 38.000 -0.436 0.000 1.082 167 I HN 0.498 nan 8.210 nan 0.000 0.420 168 c N 1.159 119.548 118.600 -0.351 0.000 2.422 168 c HA -0.064 4.505 4.570 -0.001 0.000 0.279 168 c C 2.330 176.408 174.090 -0.021 0.000 1.305 168 c CA 1.096 57.334 56.329 -0.151 0.000 1.757 168 c CB -1.129 41.389 42.510 0.014 0.000 1.962 168 c HN 0.557 nan 8.230 nan 0.000 0.499 169 S N 0.745 116.304 115.700 -0.236 0.000 3.983 169 S HA 0.222 4.692 4.470 -0.001 0.000 0.194 169 S C 1.062 175.604 174.600 -0.096 0.000 1.464 169 S CA 0.679 58.759 58.200 -0.201 0.000 1.021 169 S CB -0.392 62.477 63.200 -0.551 0.000 1.424 169 S HN 1.008 nan 8.310 nan 0.000 0.473 170 S N -0.036 115.709 115.700 0.075 0.000 2.602 170 S HA -0.378 4.092 4.470 -0.001 0.000 0.338 170 S C 0.732 175.247 174.600 -0.141 0.000 1.389 170 S CA 1.959 60.144 58.200 -0.025 0.000 1.191 170 S CB -1.520 61.666 63.200 -0.023 0.000 0.636 170 S HN 0.763 nan 8.310 nan 0.000 0.528 171 Y N -0.864 119.387 120.300 -0.082 0.000 3.115 171 Y HA 0.475 5.025 4.550 -0.001 0.000 0.252 171 Y C 2.000 177.796 175.900 -0.174 0.000 0.907 171 Y CA 0.090 58.115 58.100 -0.124 0.000 1.261 171 Y CB -0.713 37.740 38.460 -0.012 0.000 1.128 171 Y HN 0.204 nan 8.280 nan 0.000 0.541 172 W N 0.275 121.698 121.300 0.205 0.000 3.211 172 W HA 0.348 5.007 4.660 -0.001 0.000 0.292 172 W C 1.178 177.750 176.519 0.088 0.000 1.268 172 W CA 0.802 58.226 57.345 0.131 0.000 1.702 172 W CB -0.063 29.488 29.460 0.152 0.000 1.092 172 W HN 0.651 nan 8.180 nan 0.000 0.643 173 G N 0.739 109.693 108.800 0.256 0.000 2.564 173 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.273 173 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.273 173 G C 0.995 175.986 174.900 0.153 0.000 1.242 173 G CA 0.406 45.599 45.100 0.155 0.000 0.951 173 G HN 0.039 nan 8.290 nan 0.000 0.564 174 S N 0.080 115.855 115.700 0.125 0.000 2.515 174 S HA 0.022 4.491 4.470 -0.001 0.000 0.231 174 S C 2.455 177.131 174.600 0.127 0.000 0.987 174 S CA 1.837 60.103 58.200 0.110 0.000 0.936 174 S CB -0.368 62.879 63.200 0.078 0.000 0.766 174 S HN 0.757 nan 8.310 nan 0.000 0.528 175 T N 1.169 115.828 114.554 0.174 0.000 2.788 175 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 175 T C 0.837 175.616 174.700 0.132 0.000 1.044 175 T CA 0.743 62.932 62.100 0.149 0.000 1.139 175 T CB -0.127 68.898 68.868 0.262 0.000 0.867 175 T HN 0.288 nan 8.240 nan 0.000 0.454 176 V N 2.252 122.266 119.914 0.167 0.000 2.607 176 V HA 0.401 4.521 4.120 -0.001 0.000 0.289 176 V C -0.460 175.762 176.094 0.212 0.000 1.053 176 V CA -0.601 61.779 62.300 0.133 0.000 0.996 176 V CB 0.948 32.828 31.823 0.095 0.000 0.995 176 V HN 0.085 nan 8.190 nan 0.000 0.476 177 K N 4.162 124.664 120.400 0.170 0.000 2.306 177 K HA 0.362 4.682 4.320 -0.001 0.000 0.236 177 K C 0.497 177.106 176.600 0.016 0.000 1.013 177 K CA -0.789 55.575 56.287 0.128 0.000 0.857 177 K CB 0.946 33.446 32.500 0.000 0.000 1.214 177 K HN 0.653 nan 8.250 nan 0.000 0.449 178 N N 0.466 118.988 118.700 -0.297 0.000 2.453 178 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 178 N C 0.793 176.142 175.510 -0.269 0.000 1.041 178 N CA 1.017 53.724 53.050 -0.571 0.000 0.900 178 N CB 0.102 38.180 38.487 -0.681 0.000 0.961 178 N HN 0.519 nan 8.380 nan 0.000 0.443 179 S N -1.232 114.358 115.700 -0.183 0.000 2.701 179 S HA 0.216 4.686 4.470 -0.001 0.000 0.220 179 S C 0.431 175.013 174.600 -0.030 0.000 0.954 179 S CA -0.253 57.862 58.200 -0.141 0.000 0.936 179 S CB -0.296 62.778 63.200 -0.211 0.000 0.777 179 S HN 0.146 nan 8.310 nan 0.000 0.518 180 M N 0.737 120.327 119.600 -0.017 0.000 2.690 180 M HA 0.567 5.046 4.480 -0.001 0.000 0.302 180 M C -1.322 175.006 176.300 0.048 0.000 1.234 180 M CA -0.830 54.483 55.300 0.022 0.000 0.853 180 M CB 2.511 35.105 32.600 -0.010 0.000 1.748 180 M HN -0.124 nan 8.290 nan 0.000 0.469 181 V N 0.627 120.589 119.914 0.081 0.000 2.555 181 V HA 0.445 4.564 4.120 -0.001 0.000 0.302 181 V C -0.882 175.296 176.094 0.142 0.000 1.038 181 V CA -0.754 61.598 62.300 0.087 0.000 0.887 181 V CB 1.888 33.734 31.823 0.038 0.000 0.991 181 V HN 0.957 nan 8.190 nan 0.000 0.434 182 c N 3.716 122.382 118.600 0.109 0.000 2.358 182 c HA 0.951 5.520 4.570 -0.001 0.000 0.342 182 c C 0.482 174.652 174.090 0.133 0.000 1.234 182 c CA -0.499 55.919 56.329 0.149 0.000 1.969 182 c CB 0.603 43.197 42.510 0.139 0.000 2.346 182 c HN 1.043 nan 8.230 nan 0.000 0.525 183 A N 2.248 125.196 122.820 0.213 0.000 2.520 183 A HA 0.915 5.234 4.320 -0.001 0.000 0.298 183 A C 0.079 177.736 177.584 0.122 0.000 1.051 183 A CA 0.492 52.583 52.037 0.089 0.000 0.690 183 A CB 0.932 19.895 19.000 -0.061 0.000 1.281 183 A HN 2.400 nan 8.150 nan 0.000 0.402 184 G N 0.899 109.716 108.800 0.029 0.000 2.545 184 G HA2 0.426 4.386 3.960 -0.001 0.000 0.240 184 G HA3 0.426 4.386 3.960 -0.001 0.000 0.240 184 G C 1.389 176.339 174.900 0.084 0.000 1.172 184 G CA 1.380 46.502 45.100 0.037 0.000 0.949 184 G HN 2.869 nan 8.290 nan 0.000 0.574 185 G N -0.489 108.364 108.800 0.089 0.000 2.132 185 G HA2 0.002 3.962 3.960 -0.001 0.000 0.234 185 G HA3 0.002 3.962 3.960 -0.001 0.000 0.234 185 G C 0.726 175.644 174.900 0.031 0.000 0.989 185 G CA 1.396 46.542 45.100 0.077 0.000 0.676 185 G HN 2.256 nan 8.290 nan 0.000 0.522 186 D N -0.087 120.331 120.400 0.029 0.000 2.349 186 D HA 0.362 5.001 4.640 -0.001 0.000 0.224 186 D C 1.767 178.069 176.300 0.004 0.000 1.029 186 D CA 0.594 54.605 54.000 0.018 0.000 0.879 186 D CB -0.597 40.220 40.800 0.029 0.000 0.906 186 D HN 1.610 nan 8.370 nan 0.000 0.528 187 G N 0.842 109.641 108.800 -0.002 0.000 2.137 187 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.237 187 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.237 187 G C 0.141 175.046 174.900 0.007 0.000 1.002 187 G CA -0.114 44.981 45.100 -0.008 0.000 0.702 187 G HN 0.472 nan 8.290 nan 0.000 0.515 188 R N 0.183 120.708 120.500 0.041 0.000 2.545 188 R HA 0.282 4.621 4.340 -0.001 0.000 0.269 188 R C 0.894 177.223 176.300 0.050 0.000 0.970 188 R CA 1.572 57.701 56.100 0.048 0.000 1.096 188 R CB 0.147 30.479 30.300 0.054 0.000 0.889 188 R HN 1.292 nan 8.270 nan 0.000 0.422 189 S N -0.487 115.247 115.700 0.056 0.000 2.688 189 S HA 0.397 4.867 4.470 -0.001 0.000 0.269 189 S C -0.390 174.247 174.600 0.060 0.000 1.060 189 S CA -0.787 57.452 58.200 0.064 0.000 0.844 189 S CB 0.775 64.010 63.200 0.058 0.000 1.095 189 S HN 0.762 nan 8.310 nan 0.000 0.466 190 G N -0.638 108.192 108.800 0.049 0.000 2.562 190 G HA2 0.604 4.563 3.960 -0.001 0.000 0.275 190 G HA3 0.604 4.563 3.960 -0.001 0.000 0.275 190 G C -0.189 174.733 174.900 0.037 0.000 1.196 190 G CA -0.147 44.972 45.100 0.032 0.000 0.908 190 G HN 1.232 nan 8.290 nan 0.000 0.524 191 c N -1.296 117.337 118.600 0.054 0.000 3.336 191 c HA 0.552 5.122 4.570 -0.001 0.000 0.339 191 c C -0.371 173.775 174.090 0.092 0.000 1.468 191 c CA -0.672 55.699 56.329 0.069 0.000 1.287 191 c CB 1.067 43.619 42.510 0.070 0.000 1.682 191 c HN 0.829 nan 8.230 nan 0.000 0.451 192 Q N 0.583 120.444 119.800 0.102 0.000 2.304 192 Q HA 0.395 4.734 4.340 -0.001 0.000 0.301 192 Q C 1.049 177.149 176.000 0.166 0.000 1.063 192 Q CA 2.334 58.213 55.803 0.127 0.000 0.947 192 Q CB 0.253 29.060 28.738 0.115 0.000 1.201 192 Q HN 1.466 nan 8.270 nan 0.000 0.389 193 G N 2.393 111.312 108.800 0.197 0.000 2.234 193 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.235 193 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.235 193 G C 0.514 175.621 174.900 0.346 0.000 0.997 193 G CA 0.220 45.497 45.100 0.295 0.000 0.623 193 G HN 0.654 nan 8.290 nan 0.000 0.514 194 D N 0.920 121.450 120.400 0.218 0.000 2.271 194 D HA 0.174 4.814 4.640 -0.001 0.000 0.206 194 D C 1.489 177.865 176.300 0.126 0.000 0.967 194 D CA 0.806 54.910 54.000 0.174 0.000 0.867 194 D CB -0.071 40.789 40.800 0.100 0.000 0.960 194 D HN 0.356 nan 8.370 nan 0.000 0.509 195 S N -0.422 115.343 115.700 0.108 0.000 2.643 195 S HA 0.218 4.687 4.470 -0.001 0.000 0.310 195 S C 1.568 176.160 174.600 -0.013 0.000 1.253 195 S CA 1.012 59.250 58.200 0.063 0.000 1.047 195 S CB 0.646 63.930 63.200 0.140 0.000 0.767 195 S HN 0.513 nan 8.310 nan 0.000 0.498 196 G N 2.177 110.941 108.800 -0.059 0.000 2.268 196 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.240 196 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.240 196 G C 0.464 175.368 174.900 0.007 0.000 1.010 196 G CA 0.108 45.165 45.100 -0.072 0.000 0.618 196 G HN 1.152 nan 8.290 nan 0.000 0.516 197 G N 1.072 109.900 108.800 0.047 0.000 2.621 197 G HA2 0.601 4.561 3.960 -0.001 0.000 0.271 197 G HA3 0.601 4.561 3.960 -0.001 0.000 0.271 197 G C -1.912 172.996 174.900 0.014 0.000 1.236 197 G CA -0.147 44.984 45.100 0.053 0.000 0.958 197 G HN 0.412 nan 8.290 nan 0.000 0.512 198 P HA 0.322 nan 4.420 nan 0.000 0.279 198 P C -1.085 176.008 177.300 -0.344 0.000 1.252 198 P CA -0.579 62.358 63.100 -0.271 0.000 0.811 198 P CB 1.878 33.229 31.700 -0.582 0.000 1.035 199 L N 3.169 124.165 121.223 -0.379 0.000 2.316 199 L HA 0.383 4.723 4.340 -0.001 0.000 0.280 199 L C -0.428 176.231 176.870 -0.352 0.000 1.006 199 L CA -0.408 54.151 54.840 -0.468 0.000 0.836 199 L CB 0.282 41.842 42.059 -0.831 0.000 1.221 199 L HN 0.342 nan 8.230 nan 0.000 0.418 200 H N 4.340 123.340 119.070 -0.118 0.000 2.517 200 H HA 0.426 4.982 4.556 -0.001 0.000 0.317 200 H C -0.792 174.698 175.328 0.270 0.000 1.080 200 H CA -0.508 55.593 56.048 0.089 0.000 1.301 200 H CB 1.219 30.964 29.762 -0.028 0.000 1.425 200 H HN 0.599 nan 8.280 nan 0.000 0.471 201 c N 3.757 122.609 118.600 0.420 0.000 2.507 201 c HA 0.258 4.827 4.570 -0.001 0.000 0.319 201 c C 0.246 174.429 174.090 0.154 0.000 1.208 201 c CA -0.924 55.541 56.329 0.226 0.000 1.619 201 c CB 1.504 43.920 42.510 -0.156 0.000 2.230 201 c HN 0.643 nan 8.230 nan 0.000 0.492 202 L N 3.554 124.748 121.223 -0.048 0.000 2.260 202 L HA 0.711 5.050 4.340 -0.001 0.000 0.289 202 L C -0.646 176.128 176.870 -0.161 0.000 1.057 202 L CA 0.492 55.124 54.840 -0.347 0.000 0.811 202 L CB 0.588 42.371 42.059 -0.459 0.000 1.184 202 L HN 0.558 nan 8.230 nan 0.000 0.429 203 V N 5.325 125.173 119.914 -0.109 0.000 2.569 203 V HA 0.353 4.472 4.120 -0.001 0.000 0.301 203 V C 0.179 176.254 176.094 -0.033 0.000 1.044 203 V CA -0.885 61.388 62.300 -0.045 0.000 0.874 203 V CB 1.455 33.297 31.823 0.032 0.000 1.002 203 V HN 0.871 nan 8.190 nan 0.000 0.424 204 N N 3.625 122.305 118.700 -0.033 0.000 2.727 204 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 204 N C 1.077 176.565 175.510 -0.036 0.000 1.048 204 N CA 0.760 53.796 53.050 -0.024 0.000 0.714 204 N CB -0.665 37.819 38.487 -0.005 0.000 0.959 204 N HN 1.499 nan 8.380 nan 0.000 0.544 205 G N -0.626 108.134 108.800 -0.066 0.000 2.162 205 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.260 205 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.260 205 G C -0.200 174.646 174.900 -0.090 0.000 0.976 205 G CA 0.776 45.830 45.100 -0.077 0.000 0.655 205 G HN 0.652 nan 8.290 nan 0.000 0.533 206 Q N -0.902 118.841 119.800 -0.094 0.000 2.372 206 Q HA 0.623 4.963 4.340 -0.001 0.000 0.273 206 Q C -1.101 174.862 176.000 -0.061 0.000 1.078 206 Q CA -1.105 54.674 55.803 -0.040 0.000 0.806 206 Q CB 1.368 30.120 28.738 0.022 0.000 1.332 206 Q HN 0.187 nan 8.270 nan 0.000 0.435 207 Y N 1.047 121.429 120.300 0.136 0.000 2.359 207 Y HA 0.515 5.064 4.550 -0.001 0.000 0.334 207 Y C 0.235 176.274 175.900 0.232 0.000 1.058 207 Y CA 0.292 58.525 58.100 0.223 0.000 1.244 207 Y CB 1.480 40.126 38.460 0.310 0.000 1.187 207 Y HN 0.642 nan 8.280 nan 0.000 0.510 208 A N 2.632 125.695 122.820 0.404 0.000 2.384 208 A HA 0.752 5.071 4.320 -0.001 0.000 0.312 208 A C -1.352 176.431 177.584 0.332 0.000 1.113 208 A CA -0.824 51.399 52.037 0.310 0.000 0.779 208 A CB 1.041 20.168 19.000 0.212 0.000 1.307 208 A HN 0.445 nan 8.150 nan 0.000 0.436 209 V N 2.982 122.995 119.914 0.164 0.000 2.339 209 V HA 0.178 4.297 4.120 -0.001 0.000 0.261 209 V C 0.731 176.813 176.094 -0.019 0.000 1.058 209 V CA 0.051 62.388 62.300 0.061 0.000 0.897 209 V CB -0.305 31.528 31.823 0.016 0.000 1.052 209 V HN 1.003 nan 8.190 nan 0.000 0.480 210 H N 3.087 122.127 119.070 -0.049 0.000 2.595 210 H HA 0.282 4.838 4.556 -0.001 0.000 0.265 210 H C 1.056 176.342 175.328 -0.070 0.000 0.953 210 H CA 0.686 56.705 56.048 -0.048 0.000 1.197 210 H CB 1.552 31.274 29.762 -0.068 0.000 1.438 210 H HN 0.692 nan 8.280 nan 0.000 0.531 211 G N 0.486 109.266 108.800 -0.033 0.000 2.574 211 G HA2 0.458 4.418 3.960 -0.001 0.000 0.299 211 G HA3 0.458 4.418 3.960 -0.001 0.000 0.299 211 G C -1.327 173.623 174.900 0.084 0.000 1.298 211 G CA -0.333 44.766 45.100 -0.001 0.000 0.952 211 G HN -0.019 nan 8.290 nan 0.000 0.477 212 V N 1.151 121.167 119.914 0.171 0.000 2.378 212 V HA 0.340 4.459 4.120 -0.001 0.000 0.288 212 V C 0.393 176.583 176.094 0.159 0.000 1.016 212 V CA -0.685 61.684 62.300 0.115 0.000 0.840 212 V CB 1.360 33.187 31.823 0.008 0.000 0.994 212 V HN 0.821 nan 8.190 nan 0.000 0.431 213 T N 3.476 118.119 114.554 0.147 0.000 2.871 213 T HA 0.078 4.428 4.350 -0.001 0.000 0.296 213 T C 0.999 175.611 174.700 -0.146 0.000 0.998 213 T CA 0.832 62.842 62.100 -0.151 0.000 1.162 213 T CB 1.027 69.847 68.868 -0.080 0.000 0.947 213 T HN 0.820 nan 8.240 nan 0.000 0.536 214 S N 2.251 117.783 115.700 -0.280 0.000 2.979 214 S HA 0.478 4.948 4.470 -0.001 0.000 0.243 214 S C -0.190 174.474 174.600 0.107 0.000 1.036 214 S CA -0.391 57.818 58.200 0.016 0.000 0.846 214 S CB 0.220 63.430 63.200 0.017 0.000 0.806 214 S HN 0.683 nan 8.310 nan 0.000 0.568 215 F N 0.254 120.084 119.950 -0.200 0.000 2.711 215 F HA 0.747 5.274 4.527 -0.001 0.000 0.313 215 F C -0.104 175.612 175.800 -0.140 0.000 1.141 215 F CA -0.560 57.342 58.000 -0.164 0.000 0.941 215 F CB 1.183 40.076 39.000 -0.179 0.000 1.349 215 F HN 0.063 nan 8.300 nan 0.000 0.464 216 V N -1.657 118.425 119.914 0.280 0.000 5.598 216 V HA 0.733 4.853 4.120 -0.001 0.000 0.109 216 V C 1.266 177.718 176.094 0.596 0.000 0.868 216 V CA 0.535 63.038 62.300 0.337 0.000 1.370 216 V CB -0.278 31.655 31.823 0.184 0.000 2.450 216 V HN 1.206 nan 8.190 nan 0.000 0.366 217 R N -0.315 120.274 120.500 0.149 0.000 2.279 217 R HA 0.561 4.900 4.340 -0.001 0.000 0.195 217 R C 1.894 178.220 176.300 0.043 0.000 0.905 217 R CA 0.881 57.028 56.100 0.079 0.000 1.044 217 R CB -1.190 29.142 30.300 0.053 0.000 1.056 217 R HN 0.707 nan 8.270 nan 0.000 0.535 218 L N -0.373 120.862 121.223 0.020 0.000 2.376 218 L HA 0.308 4.647 4.340 -0.001 0.000 0.219 218 L C 1.182 178.057 176.870 0.009 0.000 1.133 218 L CA 0.884 55.722 54.840 -0.003 0.000 0.816 218 L CB -0.092 41.943 42.059 -0.040 0.000 0.933 218 L HN 0.667 nan 8.230 nan 0.000 0.449 219 G N -2.512 106.306 108.800 0.031 0.000 2.361 219 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.305 219 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.305 219 G C -0.620 174.313 174.900 0.055 0.000 1.367 219 G CA -0.543 44.579 45.100 0.037 0.000 0.951 219 G HN -0.192 nan 8.290 nan 0.000 0.615 220 c N 0.225 118.857 118.600 0.054 0.000 2.511 220 c HA 0.527 5.096 4.570 -0.001 0.000 0.300 220 c C 0.673 174.796 174.090 0.055 0.000 1.393 220 c CA 0.586 56.954 56.329 0.064 0.000 1.637 220 c CB -2.463 40.082 42.510 0.058 0.000 1.637 220 c HN 1.093 nan 8.230 nan 0.000 0.595 221 V N -0.743 119.164 119.914 -0.011 0.000 2.369 221 V HA -0.012 4.108 4.120 -0.001 0.000 0.271 221 V C -0.061 175.981 176.094 -0.086 0.000 1.791 221 V CA -0.643 61.623 62.300 -0.056 0.000 0.742 221 V CB -0.212 31.563 31.823 -0.080 0.000 1.293 221 V HN 0.281 nan 8.190 nan 0.000 0.445 222 T N 5.991 120.486 114.554 -0.099 0.000 2.871 222 T HA 0.312 4.661 4.350 -0.001 0.000 0.296 222 T C 0.960 175.523 174.700 -0.228 0.000 0.998 222 T CA 0.874 62.898 62.100 -0.125 0.000 1.162 222 T CB 0.034 68.835 68.868 -0.111 0.000 0.947 222 T HN 0.847 nan 8.240 nan 0.000 0.536 223 R N 0.575 120.908 120.500 -0.277 0.000 3.878 223 R HA -0.128 4.211 4.340 -0.001 0.000 0.330 223 R C -0.410 175.605 176.300 -0.474 0.000 1.186 223 R CA 0.693 56.454 56.100 -0.565 0.000 0.885 223 R CB -0.903 28.873 30.300 -0.874 0.000 1.377 223 R HN 0.444 nan 8.270 nan 0.000 0.523 224 K N 0.425 120.654 120.400 -0.285 0.000 2.762 224 K HA 0.253 4.572 4.320 -0.001 0.000 0.180 224 K C -2.466 174.205 176.600 0.118 0.000 1.067 224 K CA -1.639 54.425 56.287 -0.373 0.000 0.973 224 K CB 1.568 33.738 32.500 -0.551 0.000 1.290 224 K HN 0.009 nan 8.250 nan 0.000 0.604 225 P HA -0.046 nan 4.420 nan 0.000 0.269 225 P C -0.034 177.487 177.300 0.367 0.000 1.211 225 P CA 0.142 63.436 63.100 0.323 0.000 0.781 225 P CB 0.379 32.276 31.700 0.328 0.000 0.877 226 T N 0.891 115.548 114.554 0.171 0.000 2.930 226 T HA 0.216 4.565 4.350 -0.001 0.000 0.306 226 T C 0.219 174.759 174.700 -0.268 0.000 1.045 226 T CA -0.057 62.001 62.100 -0.071 0.000 1.134 226 T CB 0.122 68.923 68.868 -0.111 0.000 0.961 226 T HN 0.096 nan 8.240 nan 0.000 0.545 227 V N 4.087 123.559 119.914 -0.736 0.000 2.459 227 V HA 0.576 4.695 4.120 -0.001 0.000 0.295 227 V C -0.698 174.840 176.094 -0.927 0.000 1.029 227 V CA -0.761 61.022 62.300 -0.862 0.000 0.874 227 V CB 0.945 31.764 31.823 -1.673 0.000 0.985 227 V HN 0.706 nan 8.190 nan 0.000 0.438 228 F N 0.706 120.470 119.950 -0.309 0.000 2.561 228 F HA 0.544 5.070 4.527 -0.001 0.000 0.321 228 F C 0.838 176.562 175.800 -0.127 0.000 1.065 228 F CA -0.794 57.097 58.000 -0.182 0.000 0.934 228 F CB 1.626 40.559 39.000 -0.112 0.000 1.215 228 F HN 0.314 nan 8.300 nan 0.000 0.471 229 T N 1.527 116.130 114.554 0.082 0.000 2.916 229 T HA 0.134 4.483 4.350 -0.001 0.000 0.303 229 T C 0.173 174.951 174.700 0.131 0.000 1.025 229 T CA -0.315 61.822 62.100 0.062 0.000 1.142 229 T CB 0.254 69.091 68.868 -0.052 0.000 0.947 229 T HN 0.436 nan 8.240 nan 0.000 0.544 230 R N 3.313 123.912 120.500 0.164 0.000 2.242 230 R HA 0.244 4.583 4.340 -0.001 0.000 0.334 230 R C 1.040 177.469 176.300 0.214 0.000 1.071 230 R CA -0.313 55.871 56.100 0.141 0.000 0.922 230 R CB 0.053 30.395 30.300 0.070 0.000 1.023 230 R HN 0.517 nan 8.270 nan 0.000 0.458 231 V N 3.047 123.050 119.914 0.148 0.000 2.332 231 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 231 V C 2.207 178.387 176.094 0.142 0.000 1.055 231 V CA 2.397 64.791 62.300 0.157 0.000 1.038 231 V CB -0.425 31.420 31.823 0.038 0.000 0.651 231 V HN 0.958 nan 8.190 nan 0.000 0.450 232 S N 0.880 116.599 115.700 0.032 0.000 2.465 232 S HA -0.101 4.368 4.470 -0.001 0.000 0.241 232 S C 1.857 176.440 174.600 -0.028 0.000 1.000 232 S CA 1.203 59.397 58.200 -0.010 0.000 0.964 232 S CB -0.425 62.755 63.200 -0.033 0.000 0.763 232 S HN 0.599 nan 8.310 nan 0.000 0.512 233 A N -0.266 122.508 122.820 -0.076 0.000 2.167 233 A HA 0.292 4.612 4.320 -0.001 0.000 0.214 233 A C 1.086 178.396 177.584 -0.457 0.000 1.151 233 A CA 0.381 52.229 52.037 -0.314 0.000 0.735 233 A CB -0.461 18.226 19.000 -0.523 0.000 0.802 233 A HN 0.665 nan 8.150 nan 0.000 0.467 234 Y N -1.228 119.119 120.300 0.077 0.000 2.641 234 Y HA 0.270 4.820 4.550 -0.001 0.000 0.248 234 Y C 1.503 177.526 175.900 0.204 0.000 1.170 234 Y CA -0.947 57.261 58.100 0.180 0.000 1.201 234 Y CB 0.333 38.916 38.460 0.206 0.000 1.232 234 Y HN 0.121 nan 8.280 nan 0.000 0.537 235 I N -0.697 119.986 120.570 0.188 0.000 2.208 235 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 235 I C 2.100 178.279 176.117 0.104 0.000 1.097 235 I CA 1.326 62.696 61.300 0.118 0.000 1.363 235 I CB -1.137 36.890 38.000 0.046 0.000 1.051 235 I HN 0.142 nan 8.210 nan 0.000 0.413 236 S N -0.112 115.655 115.700 0.112 0.000 2.370 236 S HA -0.240 4.229 4.470 -0.001 0.000 0.226 236 S C 1.696 176.371 174.600 0.125 0.000 1.033 236 S CA 1.479 59.733 58.200 0.090 0.000 1.011 236 S CB -0.481 62.770 63.200 0.085 0.000 0.852 236 S HN 0.612 nan 8.310 nan 0.000 0.457 237 W N 2.113 123.440 121.300 0.045 0.000 2.355 237 W HA -0.053 4.606 4.660 -0.001 0.000 0.309 237 W C 1.716 178.220 176.519 -0.024 0.000 1.206 237 W CA 1.034 58.399 57.345 0.033 0.000 1.284 237 W CB -0.512 29.042 29.460 0.157 0.000 1.145 237 W HN 0.197 nan 8.180 nan 0.000 0.502 238 I N 0.793 121.402 120.570 0.065 0.000 2.179 238 I HA -0.369 3.800 4.170 -0.001 0.000 0.242 238 I C 2.063 177.951 176.117 -0.382 0.000 1.088 238 I CA 2.066 63.201 61.300 -0.274 0.000 1.357 238 I CB -0.842 37.134 38.000 -0.039 0.000 1.051 238 I HN 0.091 nan 8.210 nan 0.000 0.409 239 N N 0.652 119.225 118.700 -0.212 0.000 2.166 239 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 239 N C 1.574 176.930 175.510 -0.257 0.000 1.019 239 N CA 0.966 53.886 53.050 -0.216 0.000 0.856 239 N CB -0.076 38.343 38.487 -0.113 0.000 0.993 239 N HN 0.320 nan 8.380 nan 0.000 0.426 240 N N 0.472 119.021 118.700 -0.252 0.000 2.188 240 N HA -0.079 4.660 4.740 -0.001 0.000 0.184 240 N C 1.751 177.054 175.510 -0.345 0.000 1.018 240 N CA 0.642 53.548 53.050 -0.239 0.000 0.858 240 N CB -0.405 37.978 38.487 -0.173 0.000 0.989 240 N HN 0.059 nan 8.380 nan 0.000 0.426 241 V N 1.813 121.385 119.914 -0.571 0.000 2.261 241 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 241 V C 2.280 178.029 176.094 -0.575 0.000 1.047 241 V CA 1.247 63.168 62.300 -0.632 0.000 1.015 241 V CB -0.409 30.826 31.823 -0.981 0.000 0.642 241 V HN 0.206 nan 8.190 nan 0.000 0.446 242 I N 0.560 120.672 120.570 -0.763 0.000 2.286 242 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 242 I C 2.596 178.538 176.117 -0.291 0.000 1.115 242 I CA 1.489 62.311 61.300 -0.797 0.000 1.392 242 I CB -0.577 36.889 38.000 -0.891 0.000 1.065 242 I HN 0.295 nan 8.210 nan 0.000 0.418 243 A N 0.386 123.065 122.820 -0.234 0.000 2.015 243 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 243 A C 2.270 179.814 177.584 -0.067 0.000 1.163 243 A CA 1.880 53.848 52.037 -0.116 0.000 0.646 243 A CB -0.473 18.459 19.000 -0.113 0.000 0.806 243 A HN 0.525 nan 8.150 nan 0.000 0.448 244 S N -1.389 114.263 115.700 -0.081 0.000 2.554 244 S HA 0.239 4.709 4.470 -0.001 0.000 0.226 244 S C 0.363 174.978 174.600 0.024 0.000 0.980 244 S CA -0.664 57.517 58.200 -0.032 0.000 0.939 244 S CB -0.053 63.114 63.200 -0.054 0.000 0.832 244 S HN 0.478 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.756 118.700 0.093 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.180 53.050 0.216 0.000 0.885 245 N CB 0.000 38.722 38.487 0.391 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667