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 1eas_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 0.000 176.115 176.094 0.034 0.000 1.182 16 V CA 0.000 62.316 62.300 0.027 0.000 1.235 16 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 17 V N 3.011 122.949 119.914 0.041 0.000 2.509 17 V HA 0.743 4.863 4.120 -0.001 0.000 0.284 17 V C 1.315 177.435 176.094 0.044 0.000 1.047 17 V CA 0.771 63.096 62.300 0.042 0.000 0.952 17 V CB 1.198 33.047 31.823 0.042 0.000 0.988 17 V HN 1.651 nan 8.190 nan 0.000 0.469 18 G N 3.255 112.082 108.800 0.044 0.000 2.198 18 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.260 18 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.260 18 G C 0.441 175.377 174.900 0.060 0.000 1.025 18 G CA 0.210 45.340 45.100 0.050 0.000 0.769 18 G HN 1.330 nan 8.290 nan 0.000 0.507 19 G N -1.300 107.532 108.800 0.055 0.000 2.671 19 G HA2 0.941 4.901 3.960 -0.001 0.000 0.275 19 G HA3 0.941 4.901 3.960 -0.001 0.000 0.275 19 G C 0.094 175.032 174.900 0.063 0.000 1.368 19 G CA 0.550 45.690 45.100 0.065 0.000 1.044 19 G HN 1.459 nan 8.290 nan 0.000 0.543 20 T N -2.767 111.830 114.554 0.071 0.000 2.903 20 T HA 0.528 4.878 4.350 -0.001 0.000 0.299 20 T C -0.596 174.140 174.700 0.060 0.000 1.093 20 T CA -0.682 61.458 62.100 0.067 0.000 1.002 20 T CB 2.219 71.135 68.868 0.080 0.000 1.127 20 T HN 0.606 nan 8.240 nan 0.000 0.488 21 E N 1.017 121.251 120.200 0.057 0.000 2.415 21 E HA 0.432 4.781 4.350 -0.001 0.000 0.263 21 E C 0.323 176.990 176.600 0.112 0.000 0.995 21 E CA -0.577 55.863 56.400 0.066 0.000 0.915 21 E CB 0.443 30.197 29.700 0.090 0.000 0.951 21 E HN 0.869 nan 8.360 nan 0.000 0.449 22 A N 4.495 127.404 122.820 0.148 0.000 2.332 22 A HA 0.147 4.466 4.320 -0.001 0.000 0.258 22 A C -0.064 177.633 177.584 0.188 0.000 1.087 22 A CA -0.370 51.788 52.037 0.201 0.000 0.802 22 A CB 0.549 19.743 19.000 0.324 0.000 1.042 22 A HN 0.783 nan 8.150 nan 0.000 0.489 23 Q N -0.189 119.624 119.800 0.022 0.000 2.373 23 Q HA 0.145 4.484 4.340 -0.001 0.000 0.255 23 Q C 1.077 177.002 176.000 -0.124 0.000 0.980 23 Q CA -0.339 55.419 55.803 -0.076 0.000 0.882 23 Q CB 0.827 29.477 28.738 -0.146 0.000 1.249 23 Q HN 0.782 nan 8.270 nan 0.000 0.438 24 R N 1.929 122.256 120.500 -0.287 0.000 2.226 24 R HA -0.212 4.127 4.340 -0.001 0.000 0.246 24 R C 0.568 176.863 176.300 -0.009 0.000 1.161 24 R CA 1.946 57.849 56.100 -0.329 0.000 0.997 24 R CB 0.117 30.261 30.300 -0.259 0.000 0.870 24 R HN 0.688 nan 8.270 nan 0.000 0.465 25 N N -1.513 117.144 118.700 -0.073 0.000 2.377 25 N HA 0.052 4.791 4.740 -0.001 0.000 0.259 25 N C -0.044 175.331 175.510 -0.225 0.000 1.332 25 N CA -0.220 52.771 53.050 -0.099 0.000 0.877 25 N CB 0.768 39.122 38.487 -0.222 0.000 1.299 25 N HN -0.089 nan 8.380 nan 0.000 0.501 26 S N -0.177 115.332 115.700 -0.318 0.000 2.371 26 S HA 0.037 4.507 4.470 -0.001 0.000 0.224 26 S C -0.283 173.747 174.600 -0.949 0.000 1.029 26 S CA 0.715 58.465 58.200 -0.751 0.000 0.978 26 S CB -0.161 62.448 63.200 -0.986 0.000 0.833 26 S HN 0.597 nan 8.310 nan 0.000 0.466 27 W N 1.004 122.204 121.300 -0.167 0.000 2.291 27 W HA 0.431 5.091 4.660 -0.001 0.000 0.288 27 W C -2.663 173.844 176.519 -0.019 0.000 0.976 27 W CA -1.700 55.536 57.345 -0.180 0.000 1.744 27 W CB 0.221 29.521 29.460 -0.267 0.000 1.815 27 W HN 0.053 nan 8.180 nan 0.000 0.396 28 P HA -0.182 nan 4.420 nan 0.000 0.228 28 P C 1.615 179.019 177.300 0.174 0.000 1.151 28 P CA 1.636 64.820 63.100 0.141 0.000 0.770 28 P CB 0.251 31.987 31.700 0.060 0.000 0.786 29 S N -2.432 113.397 115.700 0.216 0.000 2.524 29 S HA 0.029 4.499 4.470 -0.001 0.000 0.216 29 S C 1.051 175.784 174.600 0.222 0.000 0.987 29 S CA -0.301 58.025 58.200 0.208 0.000 0.909 29 S CB -0.713 62.620 63.200 0.222 0.000 0.781 29 S HN 0.045 nan 8.310 nan 0.000 0.521 30 Q N 1.967 121.925 119.800 0.264 0.000 2.313 30 Q HA 0.493 4.832 4.340 -0.001 0.000 0.266 30 Q C -0.415 175.757 176.000 0.287 0.000 0.989 30 Q CA -0.247 55.706 55.803 0.250 0.000 0.890 30 Q CB 0.314 29.177 28.738 0.207 0.000 1.200 30 Q HN 0.625 nan 8.270 nan 0.000 0.396 31 I N -0.232 120.509 120.570 0.284 0.000 2.957 31 I HA 0.675 4.844 4.170 -0.001 0.000 0.310 31 I C -0.693 175.629 176.117 0.342 0.000 1.063 31 I CA -0.828 60.627 61.300 0.259 0.000 1.033 31 I CB 2.445 40.526 38.000 0.134 0.000 1.230 31 I HN 0.444 nan 8.210 nan 0.000 0.447 32 S N 3.545 119.342 115.700 0.162 0.000 2.438 32 S HA 0.633 5.102 4.470 -0.001 0.000 0.316 32 S C -0.850 173.762 174.600 0.019 0.000 1.084 32 S CA -0.573 57.683 58.200 0.094 0.000 1.107 32 S CB 0.580 63.619 63.200 -0.269 0.000 0.981 32 S HN 0.707 nan 8.310 nan 0.000 0.466 33 L N 6.235 127.459 121.223 0.000 0.000 2.260 33 L HA 0.512 4.852 4.340 -0.001 0.000 0.289 33 L C -0.432 176.413 176.870 -0.042 0.000 1.057 33 L CA 0.501 55.325 54.840 -0.026 0.000 0.811 33 L CB 0.804 42.850 42.059 -0.022 0.000 1.184 33 L HN 0.731 nan 8.230 nan 0.000 0.429 34 Q N 4.568 124.397 119.800 0.049 0.000 2.387 34 Q HA 0.481 4.820 4.340 -0.001 0.000 0.273 34 Q C -1.531 174.717 176.000 0.412 0.000 1.089 34 Q CA -0.780 55.126 55.803 0.170 0.000 0.824 34 Q CB 2.426 31.242 28.738 0.130 0.000 1.367 34 Q HN 0.660 nan 8.270 nan 0.000 0.443 35 Y N -1.905 118.583 120.300 0.314 0.000 2.630 35 Y HA 0.424 4.973 4.550 -0.002 0.000 0.337 35 Y C 1.157 177.098 175.900 0.068 0.000 1.051 35 Y CA -0.822 57.434 58.100 0.260 0.000 1.121 35 Y CB 0.634 39.144 38.460 0.083 0.000 1.299 35 Y HN 0.695 nan 8.280 nan 0.000 0.498 36 S N -0.319 115.259 115.700 -0.204 0.000 2.461 36 S HA -0.154 4.316 4.470 -0.001 0.000 0.249 36 S C 0.477 174.918 174.600 -0.265 0.000 1.012 36 S CA 0.918 58.996 58.200 -0.205 0.000 0.982 36 S CB -1.519 61.615 63.200 -0.110 0.000 0.764 36 S HN 0.739 nan 8.310 nan 0.000 0.506 37 S N -0.307 115.236 115.700 -0.261 0.000 2.652 37 S HA 0.627 5.097 4.470 -0.001 0.000 0.270 37 S C -0.667 173.694 174.600 -0.398 0.000 1.243 37 S CA -1.047 57.027 58.200 -0.211 0.000 0.999 37 S CB 0.215 63.346 63.200 -0.116 0.000 0.973 37 S HN 0.532 nan 8.310 nan 0.000 0.544 38 W N -0.103 121.098 121.300 -0.164 0.000 2.639 38 W HA 0.683 5.344 4.660 0.001 0.000 0.347 38 W C -0.173 176.192 176.519 -0.257 0.000 1.067 38 W CA -0.615 56.597 57.345 -0.221 0.000 1.218 38 W CB 1.820 31.203 29.460 -0.128 0.000 1.393 38 W HN 0.926 nan 8.180 nan 0.000 0.557 39 A N 1.522 124.255 122.820 -0.146 0.000 2.427 39 A HA 0.404 4.723 4.320 -0.001 0.000 0.298 39 A C -1.602 175.999 177.584 0.029 0.000 1.036 39 A CA -0.829 51.135 52.037 -0.122 0.000 0.701 39 A CB 0.573 19.416 19.000 -0.262 0.000 1.250 39 A HN 0.761 nan 8.150 nan 0.000 0.412 40 H N 1.160 120.247 119.070 0.028 0.000 2.964 40 H HA 0.377 4.932 4.556 -0.001 0.000 0.328 40 H C 0.919 176.350 175.328 0.170 0.000 1.030 40 H CA 1.929 58.007 56.048 0.050 0.000 1.445 40 H CB 1.108 30.833 29.762 -0.061 0.000 1.449 40 H HN 0.588 nan 8.280 nan 0.000 0.581 41 T N 2.829 117.145 114.554 -0.397 0.000 3.010 41 T HA 0.249 4.598 4.350 -0.001 0.000 0.252 41 T C -0.420 174.131 174.700 -0.249 0.000 0.963 41 T CA 0.542 62.566 62.100 -0.126 0.000 0.952 41 T CB 0.160 69.089 68.868 0.101 0.000 1.182 41 T HN 0.622 nan 8.240 nan 0.000 0.495 42 c N -0.116 118.206 118.600 -0.463 0.000 3.320 42 c HA 0.803 5.372 4.570 -0.001 0.000 0.335 42 c C 0.711 174.786 174.090 -0.025 0.000 1.430 42 c CA -0.901 55.335 56.329 -0.155 0.000 1.271 42 c CB 1.224 43.675 42.510 -0.098 0.000 1.609 42 c HN 0.559 nan 8.230 nan 0.000 0.457 43 G N -0.443 108.447 108.800 0.150 0.000 2.613 43 G HA2 0.822 4.781 3.960 -0.001 0.000 0.303 43 G HA3 0.822 4.781 3.960 -0.001 0.000 0.303 43 G C -0.350 174.623 174.900 0.121 0.000 1.312 43 G CA 0.150 45.399 45.100 0.248 0.000 1.036 43 G HN 1.477 nan 8.290 nan 0.000 0.513 44 G N -2.326 106.555 108.800 0.135 0.000 2.506 44 G HA2 0.528 4.487 3.960 -0.001 0.000 0.292 44 G HA3 0.528 4.487 3.960 -0.001 0.000 0.292 44 G C -1.414 173.547 174.900 0.101 0.000 1.425 44 G CA -0.382 44.770 45.100 0.086 0.000 0.788 44 G HN 0.708 nan 8.290 nan 0.000 0.490 45 T N 0.693 115.299 114.554 0.086 0.000 2.841 45 T HA 0.464 4.813 4.350 -0.001 0.000 0.285 45 T C -0.595 174.172 174.700 0.111 0.000 0.991 45 T CA -0.380 61.779 62.100 0.098 0.000 0.966 45 T CB 1.671 70.578 68.868 0.065 0.000 0.962 45 T HN 0.574 nan 8.240 nan 0.000 0.438 46 L N 5.475 126.772 121.223 0.123 0.000 2.418 46 L HA 0.402 4.742 4.340 -0.001 0.000 0.274 46 L C 0.859 177.800 176.870 0.119 0.000 1.135 46 L CA 0.237 55.148 54.840 0.119 0.000 0.870 46 L CB -0.103 42.023 42.059 0.110 0.000 1.154 46 L HN 0.783 nan 8.230 nan 0.000 0.462 47 I N 0.839 121.487 120.570 0.130 0.000 4.181 47 I HA 0.425 4.595 4.170 -0.001 0.000 0.331 47 I C 0.375 176.559 176.117 0.112 0.000 1.312 47 I CA -0.183 61.181 61.300 0.107 0.000 1.146 47 I CB 0.032 38.081 38.000 0.082 0.000 1.074 47 I HN 0.399 nan 8.210 nan 0.000 0.402 48 R N 0.950 121.546 120.500 0.161 0.000 2.764 48 R HA 0.350 4.690 4.340 -0.001 0.000 0.270 48 R C -0.064 176.325 176.300 0.148 0.000 1.014 48 R CA -0.587 55.615 56.100 0.170 0.000 0.904 48 R CB 1.108 31.580 30.300 0.286 0.000 1.236 48 R HN 0.047 nan 8.270 nan 0.000 0.466 49 Q N 0.475 120.343 119.800 0.112 0.000 2.364 49 Q HA -0.131 4.209 4.340 -0.001 0.000 0.209 49 Q C 0.500 176.525 176.000 0.043 0.000 0.977 49 Q CA 1.802 57.647 55.803 0.070 0.000 0.885 49 Q CB 0.032 28.801 28.738 0.052 0.000 0.941 49 Q HN 0.574 nan 8.270 nan 0.000 0.464 50 N N -2.714 116.018 118.700 0.053 0.000 2.305 50 N HA 0.131 4.871 4.740 -0.001 0.000 0.248 50 N C -1.148 174.217 175.510 -0.242 0.000 1.290 50 N CA -0.447 52.547 53.050 -0.093 0.000 0.873 50 N CB 0.531 38.930 38.487 -0.147 0.000 1.261 50 N HN -0.012 nan 8.380 nan 0.000 0.504 51 W N 1.011 122.312 121.300 0.001 0.000 2.957 51 W HA 0.595 5.254 4.660 -0.001 0.000 0.336 51 W C -1.061 175.463 176.519 0.009 0.000 1.087 51 W CA -0.718 56.626 57.345 -0.002 0.000 1.235 51 W CB 1.940 31.391 29.460 -0.015 0.000 1.399 51 W HN -0.296 nan 8.180 nan 0.000 0.480 52 V N 4.672 124.749 119.914 0.271 0.000 2.604 52 V HA 0.469 4.589 4.120 -0.001 0.000 0.305 52 V C -0.270 175.937 176.094 0.189 0.000 1.043 52 V CA -1.141 61.265 62.300 0.177 0.000 0.888 52 V CB 1.873 33.756 31.823 0.099 0.000 0.995 52 V HN 0.601 nan 8.190 nan 0.000 0.429 53 M N 4.176 123.859 119.600 0.138 0.000 2.238 53 M HA 0.661 5.141 4.480 -0.001 0.000 0.350 53 M C -0.430 175.906 176.300 0.061 0.000 1.138 53 M CA 0.379 55.746 55.300 0.111 0.000 1.040 53 M CB 1.578 34.233 32.600 0.092 0.000 1.639 53 M HN 0.826 nan 8.290 nan 0.000 0.451 54 T N 2.625 117.195 114.554 0.027 0.000 2.647 54 T HA 0.806 5.155 4.350 -0.001 0.000 0.295 54 T C -1.534 173.090 174.700 -0.127 0.000 1.126 54 T CA -0.434 61.642 62.100 -0.040 0.000 1.040 54 T CB 1.427 70.271 68.868 -0.040 0.000 1.472 54 T HN 0.830 nan 8.240 nan 0.000 0.500 55 A N 0.552 123.230 122.820 -0.236 0.000 2.327 55 A HA 0.723 5.043 4.320 -0.001 0.000 0.283 55 A C 1.510 178.795 177.584 -0.498 0.000 1.127 55 A CA 0.248 52.048 52.037 -0.395 0.000 0.810 55 A CB 0.277 18.954 19.000 -0.538 0.000 1.066 55 A HN 1.200 nan 8.150 nan 0.000 0.492 56 A N 1.208 123.627 122.820 -0.670 0.000 1.940 56 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 56 A C 1.769 178.924 177.584 -0.715 0.000 1.176 56 A CA 1.852 53.384 52.037 -0.841 0.000 0.631 56 A CB -1.084 16.987 19.000 -1.548 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.446 57 H N -2.063 116.596 119.070 -0.686 0.000 2.567 57 H HA -0.026 4.529 4.556 -0.001 0.000 0.276 57 H C 1.546 176.836 175.328 -0.063 0.000 1.016 57 H CA 1.177 57.135 56.048 -0.151 0.000 1.186 57 H CB -0.499 29.291 29.762 0.046 0.000 1.351 57 H HN 0.441 nan 8.280 nan 0.000 0.605 58 c N 1.042 119.436 118.600 -0.343 0.000 2.551 58 c HA 0.085 4.654 4.570 -0.001 0.000 0.277 58 c C 2.008 176.045 174.090 -0.087 0.000 1.349 58 c CA 0.420 56.632 56.329 -0.195 0.000 1.750 58 c CB -0.086 42.276 42.510 -0.246 0.000 2.058 58 c HN 0.632 nan 8.230 nan 0.000 0.518 59 V N -2.638 117.226 119.914 -0.084 0.000 2.804 59 V HA 0.388 4.507 4.120 -0.001 0.000 0.360 59 V C 0.189 176.298 176.094 0.025 0.000 1.282 59 V CA 0.345 62.633 62.300 -0.020 0.000 1.274 59 V CB -0.429 31.386 31.823 -0.013 0.000 1.415 59 V HN 0.109 nan 8.190 nan 0.000 0.610 60 D N 1.302 121.737 120.400 0.057 0.000 2.333 60 D HA 0.147 4.787 4.640 -0.001 0.000 0.208 60 D C 1.114 177.471 176.300 0.095 0.000 0.984 60 D CA 0.538 54.619 54.000 0.134 0.000 0.873 60 D CB 0.517 41.462 40.800 0.241 0.000 0.935 60 D HN 0.586 nan 8.370 nan 0.000 0.521 61 R N 0.425 120.954 120.500 0.049 0.000 2.674 61 R HA 0.240 4.580 4.340 -0.001 0.000 0.266 61 R C -0.534 175.782 176.300 0.026 0.000 1.016 61 R CA -0.502 55.614 56.100 0.026 0.000 1.062 61 R CB 0.787 31.080 30.300 -0.012 0.000 1.142 61 R HN -0.284 nan 8.270 nan 0.000 0.517 62 E N 2.067 122.281 120.200 0.023 0.000 2.148 62 E HA 0.123 4.472 4.350 -0.001 0.000 0.308 62 E C -0.889 175.728 176.600 0.027 0.000 1.278 62 E CA -0.049 56.367 56.400 0.028 0.000 1.368 62 E CB 0.062 29.776 29.700 0.023 0.000 1.229 62 E HN 0.148 nan 8.360 nan 0.000 0.494 63 L N 0.389 121.633 121.223 0.035 0.000 2.358 63 L HA 0.435 4.775 4.340 -0.001 0.000 0.268 63 L C 0.687 177.612 176.870 0.092 0.000 1.032 63 L CA -0.425 54.449 54.840 0.056 0.000 0.805 63 L CB 1.626 43.709 42.059 0.040 0.000 1.253 63 L HN 0.128 nan 8.230 nan 0.000 0.452 64 T N 2.195 116.813 114.554 0.106 0.000 2.918 64 T HA 0.817 5.166 4.350 -0.001 0.000 0.283 64 T C -0.380 174.492 174.700 0.288 0.000 1.001 64 T CA -0.524 61.656 62.100 0.134 0.000 1.041 64 T CB 1.158 70.051 68.868 0.041 0.000 1.028 64 T HN 0.709 nan 8.240 nan 0.000 0.511 65 R N -0.948 119.602 120.500 0.084 0.000 3.112 65 R HA 0.531 4.870 4.340 -0.001 0.000 0.271 65 R C -2.543 173.675 176.300 -0.137 0.000 1.008 65 R CA -0.880 55.102 56.100 -0.196 0.000 0.903 65 R CB 0.342 30.202 30.300 -0.733 0.000 1.267 65 R HN 0.395 nan 8.270 nan 0.000 0.514 66 V N 2.036 121.874 119.914 -0.126 0.000 2.513 66 V HA 0.563 4.682 4.120 -0.001 0.000 0.299 66 V C -0.632 175.378 176.094 -0.141 0.000 1.035 66 V CA -0.703 61.543 62.300 -0.091 0.000 0.889 66 V CB 1.972 33.766 31.823 -0.049 0.000 0.988 66 V HN 0.543 nan 8.190 nan 0.000 0.440 67 V N 5.761 125.577 119.914 -0.164 0.000 2.378 67 V HA 0.518 4.637 4.120 -0.001 0.000 0.288 67 V C -0.106 175.875 176.094 -0.188 0.000 1.016 67 V CA -0.595 61.522 62.300 -0.305 0.000 0.840 67 V CB 1.705 33.273 31.823 -0.425 0.000 0.994 67 V HN 0.727 nan 8.190 nan 0.000 0.431 68 V N 1.723 121.532 119.914 -0.176 0.000 2.850 68 V HA 0.992 5.112 4.120 -0.001 0.000 0.315 68 V C 0.979 177.037 176.094 -0.059 0.000 1.064 68 V CA 0.087 62.359 62.300 -0.047 0.000 0.979 68 V CB 1.173 32.993 31.823 -0.004 0.000 1.039 68 V HN 1.539 nan 8.190 nan 0.000 0.452 69 G N 1.323 110.155 108.800 0.053 0.000 2.198 69 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.260 69 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.260 69 G C -0.071 174.844 174.900 0.025 0.000 1.025 69 G CA 0.706 45.845 45.100 0.065 0.000 0.769 69 G HN 1.441 nan 8.290 nan 0.000 0.507 70 E N -1.132 119.126 120.200 0.096 0.000 2.231 70 E HA 0.683 5.032 4.350 -0.001 0.000 0.277 70 E C 0.752 177.595 176.600 0.405 0.000 0.999 70 E CA -0.675 55.792 56.400 0.111 0.000 0.827 70 E CB 0.863 30.528 29.700 -0.059 0.000 1.101 70 E HN 0.402 nan 8.360 nan 0.000 0.393 71 H N 2.584 121.801 119.070 0.245 0.000 2.089 71 H HA 0.326 4.882 4.556 -0.001 0.000 0.206 71 H C -0.544 175.021 175.328 0.395 0.000 0.872 71 H CA -0.049 56.201 56.048 0.336 0.000 0.979 71 H CB 0.539 30.401 29.762 0.168 0.000 1.266 71 H HN 0.395 nan 8.280 nan 0.000 0.389 72 N N 1.474 120.290 118.700 0.194 0.000 2.476 72 N HA 0.095 4.835 4.740 -0.001 0.000 0.257 72 N C 0.811 176.324 175.510 0.006 0.000 0.970 72 N CA -0.070 53.042 53.050 0.104 0.000 0.938 72 N CB 1.032 39.591 38.487 0.120 0.000 1.144 72 N HN 0.401 nan 8.380 nan 0.000 0.500 73 L N 3.052 124.214 121.223 -0.102 0.000 2.081 73 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 73 L C 1.285 178.098 176.870 -0.096 0.000 1.080 73 L CA 1.485 56.178 54.840 -0.245 0.000 0.754 73 L CB -0.191 41.657 42.059 -0.352 0.000 0.893 73 L HN 0.552 nan 8.230 nan 0.000 0.433 74 N N -1.268 117.412 118.700 -0.033 0.000 2.182 74 N HA -0.060 4.679 4.740 -0.001 0.000 0.186 74 N C 0.628 176.146 175.510 0.013 0.000 1.036 74 N CA 0.311 53.359 53.050 -0.003 0.000 0.850 74 N CB -0.014 38.479 38.487 0.010 0.000 1.010 74 N HN 0.149 nan 8.380 nan 0.000 0.432 75 Q N 0.685 120.500 119.800 0.025 0.000 2.454 75 Q HA 0.148 4.488 4.340 -0.001 0.000 0.247 75 Q C -0.565 175.456 176.000 0.035 0.000 1.028 75 Q CA 0.188 56.011 55.803 0.033 0.000 0.910 75 Q CB 0.398 29.163 28.738 0.045 0.000 1.276 75 Q HN 0.195 nan 8.270 nan 0.000 0.489 76 N N 0.553 119.273 118.700 0.033 0.000 2.439 76 N HA 0.121 4.860 4.740 -0.001 0.000 0.249 76 N C -0.429 175.093 175.510 0.020 0.000 1.003 76 N CA -0.016 53.057 53.050 0.038 0.000 0.942 76 N CB 0.451 38.962 38.487 0.040 0.000 1.115 76 N HN 0.490 nan 8.380 nan 0.000 0.505 77 N N 2.643 121.350 118.700 0.011 0.000 2.381 77 N HA 0.064 4.803 4.740 -0.001 0.000 0.182 77 N C 1.017 176.486 175.510 -0.068 0.000 1.025 77 N CA 0.888 53.927 53.050 -0.018 0.000 0.888 77 N CB 0.165 38.645 38.487 -0.013 0.000 0.965 77 N HN 0.744 nan 8.380 nan 0.000 0.438 78 G N -0.532 108.233 108.800 -0.059 0.000 2.157 78 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.248 78 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.248 78 G C 0.763 175.580 174.900 -0.138 0.000 0.979 78 G CA 0.839 45.896 45.100 -0.071 0.000 0.650 78 G HN 0.481 nan 8.290 nan 0.000 0.529 79 T N -2.107 112.321 114.554 -0.208 0.000 3.091 79 T HA 0.496 4.846 4.350 -0.001 0.000 0.277 79 T C 0.347 174.937 174.700 -0.183 0.000 0.996 79 T CA 0.455 62.372 62.100 -0.306 0.000 0.897 79 T CB 0.867 69.294 68.868 -0.735 0.000 1.109 79 T HN 0.348 nan 8.240 nan 0.000 0.534 80 E N 1.896 122.003 120.200 -0.155 0.000 2.366 80 E HA 0.513 4.863 4.350 -0.001 0.000 0.266 80 E C -0.318 176.155 176.600 -0.210 0.000 1.051 80 E CA -0.143 56.104 56.400 -0.256 0.000 0.884 80 E CB 0.610 30.049 29.700 -0.434 0.000 1.006 80 E HN 0.412 nan 8.360 nan 0.000 0.417 81 Q N 1.593 121.211 119.800 -0.303 0.000 2.274 81 Q HA 0.338 4.677 4.340 -0.001 0.000 0.268 81 Q C -1.441 174.412 176.000 -0.245 0.000 1.015 81 Q CA -0.635 55.088 55.803 -0.134 0.000 0.775 81 Q CB 1.414 30.115 28.738 -0.060 0.000 1.256 81 Q HN 0.497 nan 8.270 nan 0.000 0.442 82 Y N 1.152 121.385 120.300 -0.111 0.000 2.331 82 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 82 Y C 0.122 175.929 175.900 -0.155 0.000 0.976 82 Y CA -1.001 56.996 58.100 -0.172 0.000 1.137 82 Y CB 1.378 39.695 38.460 -0.238 0.000 1.172 82 Y HN 0.361 nan 8.280 nan 0.000 0.478 83 V N 0.045 119.939 119.914 -0.033 0.000 2.789 83 V HA 1.009 5.129 4.120 -0.001 0.000 0.311 83 V C 0.135 176.180 176.094 -0.081 0.000 1.073 83 V CA -0.953 61.317 62.300 -0.050 0.000 0.921 83 V CB 1.526 33.320 31.823 -0.048 0.000 1.009 83 V HN 0.867 nan 8.190 nan 0.000 0.426 84 G N 1.756 110.518 108.800 -0.064 0.000 2.572 84 G HA2 0.527 4.486 3.960 -0.001 0.000 0.261 84 G HA3 0.527 4.486 3.960 -0.001 0.000 0.261 84 G C -0.555 174.317 174.900 -0.047 0.000 1.197 84 G CA -0.610 44.463 45.100 -0.045 0.000 0.870 84 G HN 1.112 nan 8.290 nan 0.000 0.548 85 V N 0.854 120.756 119.914 -0.020 0.000 2.407 85 V HA 0.204 4.323 4.120 -0.001 0.000 0.278 85 V C 1.044 177.115 176.094 -0.039 0.000 1.037 85 V CA -0.199 62.079 62.300 -0.037 0.000 0.900 85 V CB 1.253 33.076 31.823 -0.001 0.000 0.983 85 V HN 0.998 nan 8.190 nan 0.000 0.459 86 Q N 4.278 124.024 119.800 -0.090 0.000 2.304 86 Q HA 0.215 4.555 4.340 -0.001 0.000 0.204 86 Q C 0.685 176.639 176.000 -0.076 0.000 0.936 86 Q CA 0.676 56.428 55.803 -0.084 0.000 0.878 86 Q CB 0.589 29.253 28.738 -0.124 0.000 0.983 86 Q HN 0.649 nan 8.270 nan 0.000 0.516 87 K N 0.578 120.908 120.400 -0.115 0.000 2.468 87 K HA 0.471 4.790 4.320 -0.001 0.000 0.252 87 K C -1.672 174.916 176.600 -0.020 0.000 0.932 87 K CA -0.516 55.733 56.287 -0.063 0.000 0.794 87 K CB 1.732 34.179 32.500 -0.089 0.000 1.241 87 K HN 0.091 nan 8.250 nan 0.000 0.428 88 I N 3.897 124.494 120.570 0.046 0.000 2.382 88 I HA 0.271 4.440 4.170 -0.001 0.000 0.286 88 I C -0.807 175.395 176.117 0.141 0.000 1.002 88 I CA -1.069 60.286 61.300 0.092 0.000 1.135 88 I CB 1.949 39.992 38.000 0.072 0.000 1.288 88 I HN 0.180 nan 8.210 nan 0.000 0.448 89 V N 7.414 127.454 119.914 0.210 0.000 2.304 89 V HA 0.308 4.427 4.120 -0.001 0.000 0.278 89 V C 0.190 176.481 176.094 0.327 0.000 1.018 89 V CA -0.659 61.786 62.300 0.242 0.000 0.814 89 V CB 1.408 33.362 31.823 0.219 0.000 1.021 89 V HN 0.390 nan 8.190 nan 0.000 0.440 90 V N 3.701 123.769 119.914 0.257 0.000 2.686 90 V HA 0.256 4.375 4.120 -0.001 0.000 0.295 90 V C 0.678 176.936 176.094 0.275 0.000 1.057 90 V CA -0.654 61.776 62.300 0.217 0.000 1.012 90 V CB 1.268 33.182 31.823 0.152 0.000 1.006 90 V HN 0.813 nan 8.190 nan 0.000 0.477 91 H N 5.584 124.655 119.070 0.001 0.000 3.001 91 H HA 0.033 4.588 4.556 -0.001 0.000 0.334 91 H C -1.760 173.582 175.328 0.023 0.000 1.034 91 H CA -0.970 54.941 56.048 -0.228 0.000 1.420 91 H CB 1.626 31.074 29.762 -0.523 0.000 1.405 91 H HN 0.379 nan 8.280 nan 0.000 0.593 92 P HA -0.147 nan 4.420 nan 0.000 0.219 92 P C 0.448 177.620 177.300 -0.214 0.000 1.146 92 P CA 1.307 64.280 63.100 -0.211 0.000 0.808 92 P CB -0.012 31.484 31.700 -0.341 0.000 0.779 93 Y N -3.030 117.275 120.300 0.008 0.000 2.466 93 Y HA 0.086 4.635 4.550 -0.001 0.000 0.272 93 Y C 1.089 176.920 175.900 -0.114 0.000 1.169 93 Y CA -0.820 57.126 58.100 -0.257 0.000 1.285 93 Y CB -0.492 37.369 38.460 -0.999 0.000 1.078 93 Y HN 0.069 nan 8.280 nan 0.000 0.523 94 W N 2.448 123.804 121.300 0.092 0.000 2.251 94 W HA 0.075 4.734 4.660 -0.001 0.000 0.327 94 W C -0.669 175.896 176.519 0.076 0.000 1.361 94 W CA 0.014 57.432 57.345 0.122 0.000 1.234 94 W CB 0.530 30.055 29.460 0.107 0.000 1.212 94 W HN 0.009 nan 8.180 nan 0.000 0.557 95 N N 3.823 121.980 118.700 -0.904 0.000 2.446 95 N HA 0.143 4.883 4.740 -0.001 0.000 0.265 95 N C 0.884 175.618 175.510 -1.293 0.000 0.975 95 N CA -0.115 52.461 53.050 -0.790 0.000 0.928 95 N CB 1.563 39.791 38.487 -0.431 0.000 1.160 95 N HN 0.364 nan 8.380 nan 0.000 0.495 96 T N 1.823 115.916 114.554 -0.769 0.000 2.649 96 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 96 T C 0.928 175.442 174.700 -0.310 0.000 1.036 96 T CA 2.020 63.890 62.100 -0.383 0.000 1.157 96 T CB -0.328 68.500 68.868 -0.066 0.000 0.861 96 T HN 0.644 nan 8.240 nan 0.000 0.445 97 D N 0.750 120.968 120.400 -0.304 0.000 2.095 97 D HA -0.069 4.571 4.640 -0.001 0.000 0.192 97 D C 1.154 177.301 176.300 -0.256 0.000 0.990 97 D CA 0.976 54.852 54.000 -0.206 0.000 0.836 97 D CB -0.230 40.465 40.800 -0.174 0.000 0.979 97 D HN 0.240 nan 8.370 nan 0.000 0.447 98 D N -1.538 118.637 120.400 -0.374 0.000 2.192 98 D HA 0.130 4.769 4.640 -0.001 0.000 0.238 98 D C 1.167 177.336 176.300 -0.219 0.000 1.348 98 D CA 1.566 55.368 54.000 -0.330 0.000 0.938 98 D CB 0.271 40.892 40.800 -0.299 0.000 1.256 98 D HN 0.374 nan 8.370 nan 0.000 0.529 99 A N -1.693 121.100 122.820 -0.045 0.000 3.891 99 A HA -0.048 4.271 4.320 -0.001 0.000 0.247 99 A C 1.150 178.769 177.584 0.059 0.000 0.892 99 A CA 1.721 53.769 52.037 0.018 0.000 1.522 99 A CB -1.940 17.073 19.000 0.021 0.000 0.963 99 A HN 1.814 nan 8.150 nan 0.000 0.773 100 G N -3.267 105.598 108.800 0.110 0.000 2.500 100 G HA2 0.268 4.227 3.960 -0.001 0.000 0.209 100 G HA3 0.268 4.227 3.960 -0.001 0.000 0.209 100 G C 0.313 175.349 174.900 0.226 0.000 1.283 100 G CA 0.535 45.652 45.100 0.029 0.000 0.960 100 G HN 1.911 nan 8.290 nan 0.000 0.528 101 Y N -1.620 118.744 120.300 0.107 0.000 4.409 101 Y HA -0.169 4.381 4.550 -0.001 0.000 0.228 101 Y C 0.937 176.797 175.900 -0.067 0.000 1.108 101 Y CA 1.067 59.125 58.100 -0.070 0.000 1.955 101 Y CB -1.651 36.830 38.460 0.035 0.000 1.615 101 Y HN 0.737 nan 8.280 nan 0.000 0.665 102 D N 1.680 122.067 120.400 -0.023 0.000 2.545 102 D HA 0.441 5.080 4.640 -0.001 0.000 0.227 102 D C -0.064 175.974 176.300 -0.437 0.000 1.150 102 D CA 0.478 54.267 54.000 -0.353 0.000 1.046 102 D CB -0.358 40.360 40.800 -0.136 0.000 1.098 102 D HN 0.469 nan 8.370 nan 0.000 0.502 103 I N 0.820 121.103 120.570 -0.478 0.000 2.775 103 I HA 0.627 4.797 4.170 -0.001 0.000 0.295 103 I C -1.854 174.138 176.117 -0.208 0.000 1.287 103 I CA -0.567 60.506 61.300 -0.378 0.000 1.029 103 I CB 1.731 39.397 38.000 -0.555 0.000 1.282 103 I HN 0.231 nan 8.210 nan 0.000 0.426 104 A N 7.101 129.914 122.820 -0.011 0.000 2.594 104 A HA 0.832 5.151 4.320 -0.001 0.000 0.295 104 A C -2.148 175.586 177.584 0.251 0.000 1.071 104 A CA -0.537 51.603 52.037 0.173 0.000 0.685 104 A CB 1.832 20.843 19.000 0.019 0.000 1.285 104 A HN 0.601 nan 8.150 nan 0.000 0.405 105 L N 1.512 122.928 121.223 0.322 0.000 2.362 105 L HA 0.570 4.910 4.340 -0.001 0.000 0.275 105 L C -1.100 176.001 176.870 0.386 0.000 0.998 105 L CA -0.490 54.548 54.840 0.329 0.000 0.820 105 L CB 1.742 43.915 42.059 0.189 0.000 1.270 105 L HN 0.605 nan 8.230 nan 0.000 0.415 106 L N 3.221 124.633 121.223 0.315 0.000 2.305 106 L HA 0.547 4.887 4.340 -0.001 0.000 0.284 106 L C -0.134 176.641 176.870 -0.157 0.000 1.013 106 L CA -0.656 54.244 54.840 0.100 0.000 0.819 106 L CB 1.683 43.769 42.059 0.044 0.000 1.227 106 L HN 0.552 nan 8.230 nan 0.000 0.417 107 R N 3.718 123.877 120.500 -0.567 0.000 2.267 107 R HA 0.479 4.818 4.340 -0.001 0.000 0.319 107 R C -0.816 175.163 176.300 -0.535 0.000 1.067 107 R CA -0.231 55.188 56.100 -1.134 0.000 0.936 107 R CB 0.467 30.025 30.300 -1.236 0.000 1.006 107 R HN 0.588 nan 8.270 nan 0.000 0.452 108 L N 4.299 125.250 121.223 -0.452 0.000 2.417 108 L HA 0.257 4.597 4.340 -0.001 0.000 0.268 108 L C 1.414 178.159 176.870 -0.208 0.000 1.158 108 L CA -0.128 54.568 54.840 -0.241 0.000 0.819 108 L CB 1.201 43.163 42.059 -0.163 0.000 1.112 108 L HN 0.916 nan 8.230 nan 0.000 0.458 109 A N 2.451 125.191 122.820 -0.132 0.000 2.015 109 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 109 A C 0.693 178.228 177.584 -0.082 0.000 1.163 109 A CA 0.991 52.969 52.037 -0.097 0.000 0.646 109 A CB -0.143 18.820 19.000 -0.060 0.000 0.806 109 A HN 0.788 nan 8.150 nan 0.000 0.448 110 Q N -1.076 118.678 119.800 -0.078 0.000 2.340 110 Q HA 0.534 4.873 4.340 -0.001 0.000 0.276 110 Q C -1.295 174.672 176.000 -0.054 0.000 1.048 110 Q CA -0.654 55.115 55.803 -0.056 0.000 0.832 110 Q CB 1.122 29.839 28.738 -0.035 0.000 1.373 110 Q HN 0.016 nan 8.270 nan 0.000 0.409 111 S N 1.278 116.955 115.700 -0.039 0.000 2.562 111 S HA 0.271 4.741 4.470 -0.001 0.000 0.281 111 S C 0.575 175.169 174.600 -0.010 0.000 1.333 111 S CA -0.535 57.652 58.200 -0.022 0.000 1.052 111 S CB 0.651 63.847 63.200 -0.005 0.000 0.884 111 S HN 0.479 nan 8.310 nan 0.000 0.506 112 V N 1.845 121.758 119.914 -0.000 0.000 2.997 112 V HA 0.610 4.729 4.120 -0.001 0.000 0.311 112 V C 0.270 176.375 176.094 0.018 0.000 1.066 112 V CA -0.722 61.582 62.300 0.006 0.000 1.039 112 V CB 1.081 32.909 31.823 0.009 0.000 1.081 112 V HN 0.696 nan 8.190 nan 0.000 0.467 113 T N 4.547 119.114 114.554 0.021 0.000 2.771 113 T HA 0.569 4.919 4.350 -0.001 0.000 0.291 113 T C -0.078 174.644 174.700 0.038 0.000 0.954 113 T CA -0.193 61.923 62.100 0.027 0.000 1.045 113 T CB 0.590 69.475 68.868 0.027 0.000 0.917 113 T HN 0.584 nan 8.240 nan 0.000 0.484 114 L N 4.519 125.763 121.223 0.036 0.000 2.350 114 L HA 0.533 4.873 4.340 -0.001 0.000 0.275 114 L C 0.572 177.463 176.870 0.036 0.000 1.099 114 L CA -0.582 54.281 54.840 0.039 0.000 0.808 114 L CB 0.525 42.604 42.059 0.032 0.000 1.149 114 L HN 0.807 nan 8.230 nan 0.000 0.442 115 N N -1.193 117.529 118.700 0.037 0.000 3.588 115 N HA 0.118 4.858 4.740 -0.001 0.000 0.340 115 N C 0.156 175.638 175.510 -0.046 0.000 1.609 115 N CA -0.177 52.884 53.050 0.018 0.000 0.811 115 N CB 0.285 38.819 38.487 0.078 0.000 2.184 115 N HN 0.306 nan 8.380 nan 0.000 0.577 116 S N -2.160 113.436 115.700 -0.174 0.000 2.522 116 S HA 0.031 4.500 4.470 -0.001 0.000 0.227 116 S C 0.521 174.890 174.600 -0.385 0.000 0.986 116 S CA 0.451 58.448 58.200 -0.339 0.000 0.929 116 S CB -0.752 62.154 63.200 -0.490 0.000 0.769 116 S HN 0.534 nan 8.310 nan 0.000 0.529 117 Y N 0.863 121.158 120.300 -0.007 0.000 2.458 117 Y HA 0.500 5.049 4.550 -0.001 0.000 0.254 117 Y C 0.352 176.270 175.900 0.031 0.000 1.120 117 Y CA -0.494 57.610 58.100 0.007 0.000 1.282 117 Y CB 0.551 39.016 38.460 0.008 0.000 1.109 117 Y HN 0.101 nan 8.280 nan 0.000 0.526 118 V N 1.984 121.988 119.914 0.151 0.000 2.419 118 V HA 0.399 4.519 4.120 -0.001 0.000 0.287 118 V C -0.662 175.476 176.094 0.073 0.000 1.017 118 V CA -0.754 61.613 62.300 0.112 0.000 0.844 118 V CB 1.326 33.208 31.823 0.098 0.000 1.011 118 V HN 0.004 nan 8.190 nan 0.000 0.429 119 Q N 3.110 122.957 119.800 0.078 0.000 2.495 119 Q HA 0.639 4.979 4.340 -0.001 0.000 0.287 119 Q C -0.974 175.078 176.000 0.086 0.000 1.078 119 Q CA -0.777 55.065 55.803 0.065 0.000 0.793 119 Q CB 3.295 32.061 28.738 0.046 0.000 1.459 119 Q HN 0.586 nan 8.270 nan 0.000 0.422 120 L N 0.521 121.791 121.223 0.079 0.000 2.395 120 L HA 0.494 4.833 4.340 -0.001 0.000 0.269 120 L C 0.970 177.903 176.870 0.105 0.000 1.133 120 L CA -0.575 54.318 54.840 0.090 0.000 0.812 120 L CB 0.650 42.754 42.059 0.075 0.000 1.125 120 L HN 0.634 nan 8.230 nan 0.000 0.452 121 G N 1.164 110.035 108.800 0.119 0.000 2.444 121 G HA2 0.390 4.349 3.960 -0.001 0.000 0.268 121 G HA3 0.390 4.349 3.960 -0.001 0.000 0.268 121 G C -0.512 174.454 174.900 0.109 0.000 1.203 121 G CA -0.364 44.820 45.100 0.141 0.000 0.835 121 G HN 0.478 nan 8.290 nan 0.000 0.543 122 V N 3.444 123.431 119.914 0.122 0.000 2.407 122 V HA 0.626 4.745 4.120 -0.001 0.000 0.278 122 V C 0.017 176.144 176.094 0.056 0.000 1.037 122 V CA -0.887 61.464 62.300 0.084 0.000 0.900 122 V CB 0.537 32.413 31.823 0.089 0.000 0.983 122 V HN 0.523 nan 8.190 nan 0.000 0.459 123 L N 7.099 128.333 121.223 0.019 0.000 2.379 123 L HA 0.567 4.907 4.340 -0.001 0.000 0.269 123 L C -1.955 174.875 176.870 -0.067 0.000 1.084 123 L CA -1.775 53.048 54.840 -0.028 0.000 0.802 123 L CB 1.324 43.374 42.059 -0.015 0.000 1.175 123 L HN 0.518 nan 8.230 nan 0.000 0.448 124 P HA 0.185 nan 4.420 nan 0.000 0.276 124 P C -0.835 176.413 177.300 -0.086 0.000 1.252 124 P CA -0.720 62.264 63.100 -0.192 0.000 0.802 124 P CB 0.526 31.937 31.700 -0.481 0.000 1.035 125 R N 1.262 121.736 120.500 -0.044 0.000 2.594 125 R HA 0.412 4.751 4.340 -0.001 0.000 0.272 125 R C -0.228 176.058 176.300 -0.023 0.000 1.074 125 R CA -0.416 55.672 56.100 -0.020 0.000 1.105 125 R CB 0.151 30.448 30.300 -0.004 0.000 1.008 125 R HN 0.592 nan 8.270 nan 0.000 0.472 126 A N 2.268 125.079 122.820 -0.015 0.000 2.565 126 A HA 0.295 4.614 4.320 -0.001 0.000 0.237 126 A C 1.295 178.869 177.584 -0.018 0.000 1.053 126 A CA 0.832 52.860 52.037 -0.015 0.000 0.755 126 A CB -0.368 18.627 19.000 -0.007 0.000 0.980 126 A HN 1.145 nan 8.150 nan 0.000 0.506 127 G N 1.887 110.670 108.800 -0.028 0.000 2.205 127 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.261 127 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.261 127 G C 0.532 175.425 174.900 -0.012 0.000 0.980 127 G CA 0.586 45.668 45.100 -0.030 0.000 0.632 127 G HN 1.317 nan 8.290 nan 0.000 0.533 128 T N 2.574 117.132 114.554 0.006 0.000 2.831 128 T HA 0.433 4.783 4.350 -0.001 0.000 0.291 128 T C 0.471 175.210 174.700 0.066 0.000 0.981 128 T CA 0.468 62.595 62.100 0.045 0.000 1.174 128 T CB 0.837 69.753 68.868 0.081 0.000 0.929 128 T HN 0.266 nan 8.240 nan 0.000 0.532 129 I N 4.194 124.790 120.570 0.044 0.000 2.433 129 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 129 I C 0.240 176.366 176.117 0.015 0.000 1.001 129 I CA -0.811 60.507 61.300 0.029 0.000 1.119 129 I CB 1.604 39.604 38.000 -0.001 0.000 1.289 129 I HN 0.481 nan 8.210 nan 0.000 0.438 130 L N 4.218 125.433 121.223 -0.014 0.000 2.399 130 L HA 0.561 4.900 4.340 -0.001 0.000 0.266 130 L C 0.832 177.672 176.870 -0.050 0.000 1.114 130 L CA -0.519 54.279 54.840 -0.070 0.000 0.804 130 L CB 1.336 43.294 42.059 -0.168 0.000 1.146 130 L HN 0.700 nan 8.230 nan 0.000 0.451 131 A N 2.084 124.873 122.820 -0.051 0.000 2.346 131 A HA 0.157 4.476 4.320 -0.001 0.000 0.252 131 A C -0.005 177.551 177.584 -0.045 0.000 1.089 131 A CA -0.342 51.674 52.037 -0.036 0.000 0.797 131 A CB 0.065 19.048 19.000 -0.029 0.000 1.047 131 A HN 0.785 nan 8.150 nan 0.000 0.494 132 N N 0.041 118.719 118.700 -0.036 0.000 2.407 132 N HA 0.002 4.741 4.740 -0.001 0.000 0.250 132 N C 0.302 175.786 175.510 -0.044 0.000 1.236 132 N CA 1.289 54.313 53.050 -0.044 0.000 0.879 132 N CB -0.118 38.345 38.487 -0.040 0.000 1.088 132 N HN 0.713 nan 8.380 nan 0.000 0.450 133 N N -0.093 118.574 118.700 -0.055 0.000 2.747 133 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 133 N C -1.325 174.156 175.510 -0.047 0.000 1.107 133 N CA 0.890 53.912 53.050 -0.047 0.000 0.707 133 N CB -0.939 37.541 38.487 -0.012 0.000 1.054 133 N HN 0.402 nan 8.380 nan 0.000 0.555 134 S N 1.002 116.653 115.700 -0.081 0.000 2.565 134 S HA 0.279 4.749 4.470 -0.001 0.000 0.276 134 S C -2.168 172.372 174.600 -0.101 0.000 1.326 134 S CA -0.740 57.410 58.200 -0.084 0.000 1.045 134 S CB 1.002 64.126 63.200 -0.127 0.000 0.918 134 S HN 0.137 nan 8.310 nan 0.000 0.505 135 P HA 0.298 nan 4.420 nan 0.000 0.276 135 P C -0.989 176.313 177.300 0.003 0.000 1.264 135 P CA -0.165 62.972 63.100 0.062 0.000 0.769 135 P CB -0.079 31.774 31.700 0.255 0.000 0.840 136 c N 4.149 122.613 118.600 -0.226 0.000 3.090 136 c HA 0.603 5.173 4.570 -0.001 0.000 0.305 136 c C -0.873 172.998 174.090 -0.366 0.000 1.292 136 c CA -0.425 55.830 56.329 -0.123 0.000 1.482 136 c CB 1.491 43.861 42.510 -0.235 0.000 1.897 136 c HN 0.496 nan 8.230 nan 0.000 0.469 137 Y N 0.909 121.211 120.300 0.003 0.000 2.425 137 Y HA 0.680 5.229 4.550 -0.001 0.000 0.344 137 Y C -0.015 175.772 175.900 -0.188 0.000 0.969 137 Y CA -0.699 57.353 58.100 -0.081 0.000 1.052 137 Y CB 1.298 39.681 38.460 -0.128 0.000 1.215 137 Y HN 0.651 nan 8.280 nan 0.000 0.451 138 I N 3.371 123.918 120.570 -0.040 0.000 2.437 138 I HA 0.605 4.775 4.170 -0.001 0.000 0.298 138 I C -0.509 175.529 176.117 -0.131 0.000 0.984 138 I CA -0.183 61.086 61.300 -0.051 0.000 1.214 138 I CB 1.047 39.096 38.000 0.082 0.000 1.365 138 I HN 0.807 nan 8.210 nan 0.000 0.469 139 T N 2.790 117.230 114.554 -0.189 0.000 2.907 139 T HA 0.948 5.297 4.350 -0.001 0.000 0.292 139 T C -0.330 174.244 174.700 -0.209 0.000 1.043 139 T CA -0.589 61.339 62.100 -0.288 0.000 1.003 139 T CB 1.860 70.447 68.868 -0.468 0.000 1.084 139 T HN 1.075 nan 8.240 nan 0.000 0.483 140 G N -0.105 108.505 108.800 -0.316 0.000 2.328 140 G HA2 0.356 4.315 3.960 -0.001 0.000 0.299 140 G HA3 0.356 4.315 3.960 -0.001 0.000 0.299 140 G C -1.131 173.569 174.900 -0.334 0.000 1.435 140 G CA -0.877 44.070 45.100 -0.255 0.000 0.865 140 G HN 0.679 nan 8.290 nan 0.000 0.601 141 W N 1.087 122.338 121.300 -0.082 0.000 3.102 141 W HA 0.369 5.029 4.660 -0.000 0.000 0.401 141 W C 1.201 177.661 176.519 -0.098 0.000 1.070 141 W CA -0.125 57.111 57.345 -0.181 0.000 1.921 141 W CB 0.846 30.029 29.460 -0.461 0.000 1.118 141 W HN 0.848 nan 8.180 nan 0.000 0.647 142 G N 1.121 110.029 108.800 0.179 0.000 2.712 142 G HA2 0.234 4.194 3.960 -0.001 0.000 0.258 142 G HA3 0.234 4.194 3.960 -0.001 0.000 0.258 142 G C 0.161 175.133 174.900 0.121 0.000 1.241 142 G CA -0.637 44.569 45.100 0.176 0.000 0.923 142 G HN -0.037 nan 8.290 nan 0.000 0.548 143 L N -0.093 121.198 121.223 0.113 0.000 2.559 143 L HA 0.027 4.367 4.340 -0.001 0.000 0.282 143 L C 1.965 178.876 176.870 0.068 0.000 1.232 143 L CA 0.448 55.341 54.840 0.087 0.000 0.885 143 L CB 0.395 42.502 42.059 0.080 0.000 1.131 143 L HN 0.777 nan 8.230 nan 0.000 0.498 144 T N -0.430 114.159 114.554 0.059 0.000 3.107 144 T HA 0.160 4.510 4.350 -0.001 0.000 0.249 144 T C 0.602 175.328 174.700 0.044 0.000 1.096 144 T CA -0.046 62.082 62.100 0.047 0.000 1.012 144 T CB 0.287 69.181 68.868 0.043 0.000 0.977 144 T HN 0.675 nan 8.240 nan 0.000 0.527 148 N N 0.289 119.015 118.700 0.043 0.000 2.741 148 N HA -0.155 4.585 4.740 -0.001 0.000 0.250 148 N C 0.563 176.098 175.510 0.041 0.000 1.115 148 N CA 1.523 54.597 53.050 0.041 0.000 0.724 148 N CB -0.974 37.533 38.487 0.033 0.000 1.090 148 N HN 0.933 nan 8.380 nan 0.000 0.558 149 G N -0.274 108.553 108.800 0.046 0.000 2.849 149 G HA2 0.541 4.501 3.960 -0.001 0.000 0.174 149 G HA3 0.541 4.501 3.960 -0.001 0.000 0.174 149 G C 0.073 175.005 174.900 0.054 0.000 1.370 149 G CA 0.018 45.146 45.100 0.046 0.000 1.040 149 G HN 0.335 nan 8.290 nan 0.000 0.582 150 Q N -1.272 118.561 119.800 0.056 0.000 2.445 150 Q HA 0.648 4.988 4.340 -0.001 0.000 0.281 150 Q C -0.780 175.264 176.000 0.074 0.000 1.101 150 Q CA -0.925 54.916 55.803 0.064 0.000 0.833 150 Q CB 1.756 30.527 28.738 0.055 0.000 1.416 150 Q HN 0.348 nan 8.270 nan 0.000 0.451 151 L N 1.197 122.471 121.223 0.085 0.000 2.467 151 L HA 0.345 4.684 4.340 -0.001 0.000 0.270 151 L C 0.243 177.166 176.870 0.087 0.000 1.205 151 L CA -0.374 54.525 54.840 0.098 0.000 0.828 151 L CB 0.514 42.635 42.059 0.104 0.000 1.101 151 L HN 0.835 nan 8.230 nan 0.000 0.479 152 A N 2.008 124.892 122.820 0.106 0.000 2.401 152 A HA 0.239 4.558 4.320 -0.001 0.000 0.259 152 A C 0.574 178.250 177.584 0.155 0.000 1.103 152 A CA -0.413 51.687 52.037 0.105 0.000 0.789 152 A CB 0.949 19.994 19.000 0.075 0.000 1.035 152 A HN 0.825 nan 8.150 nan 0.000 0.491 153 Q N 0.393 120.259 119.800 0.110 0.000 2.083 153 Q HA 0.018 4.357 4.340 -0.001 0.000 0.198 153 Q C 1.063 177.167 176.000 0.173 0.000 0.969 153 Q CA 1.914 57.777 55.803 0.100 0.000 0.838 153 Q CB -0.012 28.763 28.738 0.061 0.000 0.900 153 Q HN 0.929 nan 8.270 nan 0.000 0.436 154 T N -2.207 112.419 114.554 0.120 0.000 2.888 154 T HA 0.480 4.829 4.350 -0.001 0.000 0.284 154 T C -0.257 174.319 174.700 -0.207 0.000 1.017 154 T CA -1.047 61.038 62.100 -0.025 0.000 1.022 154 T CB 1.109 69.909 68.868 -0.114 0.000 1.013 154 T HN 0.056 nan 8.240 nan 0.000 0.465 155 L N 2.862 123.750 121.223 -0.558 0.000 2.628 155 L HA 0.178 4.518 4.340 -0.001 0.000 0.274 155 L C 0.093 176.711 176.870 -0.420 0.000 1.209 155 L CA 0.846 55.138 54.840 -0.914 0.000 0.930 155 L CB -0.108 41.485 42.059 -0.777 0.000 1.183 155 L HN 0.628 nan 8.230 nan 0.000 0.492 156 Q N 4.735 124.306 119.800 -0.381 0.000 2.257 156 Q HA 0.457 4.796 4.340 -0.001 0.000 0.262 156 Q C -0.950 174.969 176.000 -0.135 0.000 0.997 156 Q CA -0.499 55.208 55.803 -0.161 0.000 0.873 156 Q CB 1.988 30.663 28.738 -0.104 0.000 1.312 156 Q HN 0.765 nan 8.270 nan 0.000 0.450 157 Q N -0.693 119.096 119.800 -0.019 0.000 2.421 157 Q HA 0.899 5.238 4.340 -0.001 0.000 0.280 157 Q C -1.703 174.365 176.000 0.114 0.000 1.085 157 Q CA -1.155 54.657 55.803 0.015 0.000 0.807 157 Q CB 2.270 31.081 28.738 0.123 0.000 1.405 157 Q HN 0.527 nan 8.270 nan 0.000 0.419 158 A N 1.492 124.401 122.820 0.148 0.000 2.520 158 A HA 0.488 4.807 4.320 -0.001 0.000 0.298 158 A C -2.154 175.518 177.584 0.148 0.000 1.051 158 A CA -0.672 51.464 52.037 0.166 0.000 0.690 158 A CB 1.318 20.368 19.000 0.083 0.000 1.281 158 A HN 0.716 nan 8.150 nan 0.000 0.402 159 Y N 2.122 122.410 120.300 -0.019 0.000 2.480 159 Y HA 0.538 5.088 4.550 -0.001 0.000 0.341 159 Y C -0.943 174.835 175.900 -0.203 0.000 1.031 159 Y CA -0.454 57.446 58.100 -0.332 0.000 1.295 159 Y CB 0.669 39.000 38.460 -0.215 0.000 1.162 159 Y HN 0.458 nan 8.280 nan 0.000 0.523 160 L N 10.519 131.304 121.223 -0.730 0.000 2.490 160 L HA 0.443 4.782 4.340 -0.001 0.000 0.256 160 L C -2.417 174.093 176.870 -0.600 0.000 1.089 160 L CA -2.077 52.466 54.840 -0.495 0.000 0.916 160 L CB 1.351 43.288 42.059 -0.203 0.000 1.188 160 L HN 0.518 nan 8.230 nan 0.000 0.476 161 P HA 0.177 nan 4.420 nan 0.000 0.272 161 P C -0.267 176.884 177.300 -0.248 0.000 1.223 161 P CA -0.243 62.573 63.100 -0.473 0.000 0.784 161 P CB 0.620 32.096 31.700 -0.374 0.000 0.923 162 T N -1.078 113.360 114.554 -0.193 0.000 2.900 162 T HA 0.267 4.616 4.350 -0.001 0.000 0.307 162 T C 0.168 174.813 174.700 -0.091 0.000 1.065 162 T CA -0.469 61.552 62.100 -0.131 0.000 1.105 162 T CB 0.140 68.932 68.868 -0.127 0.000 0.979 162 T HN 0.180 nan 8.240 nan 0.000 0.544 163 V N 3.760 123.632 119.914 -0.070 0.000 2.376 163 V HA 0.292 4.412 4.120 -0.001 0.000 0.287 163 V C -0.078 175.968 176.094 -0.080 0.000 1.015 163 V CA -1.121 61.117 62.300 -0.103 0.000 0.834 163 V CB 1.043 32.782 31.823 -0.140 0.000 1.001 163 V HN 1.145 nan 8.190 nan 0.000 0.428 164 D N 3.006 123.363 120.400 -0.072 0.000 2.378 164 D HA -0.098 4.542 4.640 -0.001 0.000 0.238 164 D C 1.073 177.377 176.300 0.006 0.000 1.180 164 D CA -0.161 53.830 54.000 -0.016 0.000 0.895 164 D CB 0.700 41.496 40.800 -0.007 0.000 1.192 164 D HN 0.469 nan 8.370 nan 0.000 0.438 165 Y N 1.698 121.966 120.300 -0.052 0.000 2.102 165 Y HA -0.314 4.236 4.550 -0.001 0.000 0.280 165 Y C 2.459 178.338 175.900 -0.034 0.000 1.178 165 Y CA 2.895 60.974 58.100 -0.034 0.000 1.146 165 Y CB -0.748 37.699 38.460 -0.022 0.000 0.968 165 Y HN 0.527 nan 8.280 nan 0.000 0.504 166 A N 0.186 122.941 122.820 -0.108 0.000 1.917 166 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 166 A C 2.330 179.785 177.584 -0.214 0.000 1.182 166 A CA 2.308 54.233 52.037 -0.187 0.000 0.633 166 A CB -1.123 17.843 19.000 -0.056 0.000 0.819 166 A HN 0.601 nan 8.150 nan 0.000 0.448 167 I N -1.658 118.789 120.570 -0.205 0.000 2.333 167 I HA -0.188 3.981 4.170 -0.001 0.000 0.246 167 I C 2.592 178.477 176.117 -0.387 0.000 1.106 167 I CA 0.791 61.924 61.300 -0.278 0.000 1.411 167 I CB -0.401 37.383 38.000 -0.360 0.000 1.082 167 I HN 0.491 nan 8.210 nan 0.000 0.420 168 c N 1.064 119.464 118.600 -0.334 0.000 2.425 168 c HA -0.075 4.494 4.570 -0.001 0.000 0.277 168 c C 2.391 176.486 174.090 0.007 0.000 1.280 168 c CA 1.198 57.428 56.329 -0.165 0.000 1.744 168 c CB -1.016 41.483 42.510 -0.019 0.000 1.989 168 c HN 0.566 nan 8.230 nan 0.000 0.491 169 S N 0.763 116.339 115.700 -0.206 0.000 3.983 169 S HA 0.199 4.668 4.470 -0.001 0.000 0.194 169 S C 0.949 175.497 174.600 -0.087 0.000 1.464 169 S CA 0.667 58.751 58.200 -0.192 0.000 1.021 169 S CB -0.540 62.276 63.200 -0.640 0.000 1.424 169 S HN 0.960 nan 8.310 nan 0.000 0.473 170 S N -0.425 115.280 115.700 0.007 0.000 2.529 170 S HA -0.347 4.123 4.470 -0.001 0.000 0.379 170 S C 0.554 174.996 174.600 -0.263 0.000 1.180 170 S CA 1.914 60.049 58.200 -0.108 0.000 1.096 170 S CB -1.609 61.522 63.200 -0.116 0.000 0.789 170 S HN 0.820 nan 8.310 nan 0.000 0.643 171 Y N -1.588 118.655 120.300 -0.094 0.000 2.710 171 Y HA 0.502 5.052 4.550 -0.001 0.000 0.117 171 Y C 1.736 177.517 175.900 -0.198 0.000 0.875 171 Y CA -0.269 57.747 58.100 -0.141 0.000 1.795 171 Y CB -0.387 38.060 38.460 -0.022 0.000 1.154 171 Y HN 0.186 nan 8.280 nan 0.000 0.308 172 W N 0.323 121.752 121.300 0.215 0.000 3.013 172 W HA 0.355 5.014 4.660 -0.001 0.000 0.280 172 W C 1.185 177.761 176.519 0.096 0.000 1.249 172 W CA 0.836 58.268 57.345 0.146 0.000 1.577 172 W CB 0.214 29.780 29.460 0.176 0.000 1.057 172 W HN 0.639 nan 8.180 nan 0.000 0.613 173 G N 1.177 110.135 108.800 0.264 0.000 2.547 173 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.271 173 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.271 173 G C 1.050 176.041 174.900 0.151 0.000 1.209 173 G CA 0.913 46.106 45.100 0.155 0.000 0.959 173 G HN 0.379 nan 8.290 nan 0.000 0.563 174 S N -0.976 114.800 115.700 0.127 0.000 2.522 174 S HA 0.056 4.526 4.470 -0.001 0.000 0.227 174 S C 2.084 176.767 174.600 0.137 0.000 0.986 174 S CA 1.954 60.224 58.200 0.117 0.000 0.929 174 S CB -0.283 62.965 63.200 0.081 0.000 0.769 174 S HN 1.007 nan 8.310 nan 0.000 0.529 175 T N 1.905 116.568 114.554 0.181 0.000 2.720 175 T HA -0.024 4.326 4.350 -0.001 0.000 0.268 175 T C 0.861 175.648 174.700 0.146 0.000 1.037 175 T CA 1.216 63.404 62.100 0.147 0.000 1.144 175 T CB -0.415 68.610 68.868 0.262 0.000 0.864 175 T HN 0.414 nan 8.240 nan 0.000 0.444 176 V N 2.774 122.811 119.914 0.206 0.000 2.498 176 V HA 0.365 4.485 4.120 -0.001 0.000 0.279 176 V C -0.358 175.902 176.094 0.275 0.000 1.048 176 V CA -0.641 61.773 62.300 0.191 0.000 0.967 176 V CB 0.796 32.713 31.823 0.156 0.000 0.988 176 V HN 0.100 nan 8.190 nan 0.000 0.473 177 K N 4.389 124.903 120.400 0.191 0.000 2.245 177 K HA 0.320 4.640 4.320 -0.001 0.000 0.234 177 K C 0.974 177.512 176.600 -0.103 0.000 1.021 177 K CA -0.709 55.642 56.287 0.106 0.000 0.898 177 K CB 0.657 33.143 32.500 -0.024 0.000 1.163 177 K HN 0.709 nan 8.250 nan 0.000 0.459 178 N N 0.607 119.056 118.700 -0.418 0.000 2.453 178 N HA -0.127 4.613 4.740 -0.001 0.000 0.183 178 N C 0.397 175.713 175.510 -0.324 0.000 1.041 178 N CA 0.819 53.472 53.050 -0.662 0.000 0.900 178 N CB 0.293 38.405 38.487 -0.625 0.000 0.961 178 N HN 0.492 nan 8.380 nan 0.000 0.443 179 S N -0.482 115.085 115.700 -0.222 0.000 2.660 179 S HA 0.267 4.737 4.470 -0.001 0.000 0.227 179 S C 0.448 175.026 174.600 -0.036 0.000 0.948 179 S CA -0.395 57.713 58.200 -0.153 0.000 0.948 179 S CB -0.021 63.046 63.200 -0.222 0.000 0.779 179 S HN 0.147 nan 8.310 nan 0.000 0.487 180 M N 0.840 120.417 119.600 -0.039 0.000 2.690 180 M HA 0.570 5.050 4.480 -0.001 0.000 0.302 180 M C -1.371 174.947 176.300 0.030 0.000 1.234 180 M CA -0.788 54.516 55.300 0.008 0.000 0.853 180 M CB 2.576 35.171 32.600 -0.009 0.000 1.748 180 M HN -0.097 nan 8.290 nan 0.000 0.469 181 V N 0.647 120.601 119.914 0.066 0.000 2.540 181 V HA 0.445 4.564 4.120 -0.001 0.000 0.302 181 V C -0.943 175.237 176.094 0.143 0.000 1.035 181 V CA -0.797 61.550 62.300 0.078 0.000 0.873 181 V CB 1.835 33.678 31.823 0.034 0.000 0.992 181 V HN 0.948 nan 8.190 nan 0.000 0.428 182 c N 3.857 122.516 118.600 0.097 0.000 2.358 182 c HA 0.946 5.515 4.570 -0.001 0.000 0.342 182 c C 0.480 174.639 174.090 0.114 0.000 1.234 182 c CA -0.444 55.958 56.329 0.122 0.000 1.969 182 c CB 0.549 43.115 42.510 0.093 0.000 2.346 182 c HN 1.050 nan 8.230 nan 0.000 0.525 183 A N 2.598 125.541 122.820 0.205 0.000 2.488 183 A HA 0.893 5.212 4.320 -0.001 0.000 0.298 183 A C 0.013 177.668 177.584 0.118 0.000 1.044 183 A CA 0.505 52.600 52.037 0.096 0.000 0.693 183 A CB 0.868 19.861 19.000 -0.012 0.000 1.272 183 A HN 2.374 nan 8.150 nan 0.000 0.402 184 G N 1.031 109.843 108.800 0.021 0.000 2.513 184 G HA2 0.454 4.414 3.960 -0.001 0.000 0.227 184 G HA3 0.454 4.414 3.960 -0.001 0.000 0.227 184 G C 1.315 176.267 174.900 0.087 0.000 1.176 184 G CA 1.343 46.463 45.100 0.034 0.000 0.967 184 G HN 2.849 nan 8.290 nan 0.000 0.587 185 G N -0.595 108.266 108.800 0.101 0.000 2.157 185 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.239 185 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.239 185 G C 0.778 175.721 174.900 0.072 0.000 0.982 185 G CA 1.372 46.542 45.100 0.117 0.000 0.650 185 G HN 2.265 nan 8.290 nan 0.000 0.527 186 D N 0.159 120.592 120.400 0.055 0.000 2.349 186 D HA 0.363 5.003 4.640 -0.001 0.000 0.224 186 D C 1.773 178.088 176.300 0.024 0.000 1.029 186 D CA 0.671 54.695 54.000 0.041 0.000 0.879 186 D CB -0.645 40.183 40.800 0.046 0.000 0.906 186 D HN 1.627 nan 8.370 nan 0.000 0.528 187 G N 0.751 109.562 108.800 0.018 0.000 2.160 187 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.244 187 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.244 187 G C 0.079 174.990 174.900 0.019 0.000 1.022 187 G CA -0.124 44.981 45.100 0.008 0.000 0.741 187 G HN 0.454 nan 8.290 nan 0.000 0.508 188 R N 0.254 120.781 120.500 0.045 0.000 2.465 188 R HA 0.287 4.627 4.340 -0.001 0.000 0.273 188 R C 1.025 177.353 176.300 0.047 0.000 0.952 188 R CA 1.657 57.786 56.100 0.048 0.000 1.103 188 R CB 0.197 30.528 30.300 0.052 0.000 0.861 188 R HN 1.377 nan 8.270 nan 0.000 0.425 189 S N -0.511 115.219 115.700 0.050 0.000 2.656 189 S HA 0.529 4.998 4.470 -0.001 0.000 0.265 189 S C -0.358 174.271 174.600 0.048 0.000 1.110 189 S CA -0.822 57.410 58.200 0.054 0.000 0.821 189 S CB 0.729 63.961 63.200 0.053 0.000 1.099 189 S HN 0.762 nan 8.310 nan 0.000 0.471 190 G N -0.814 108.005 108.800 0.031 0.000 2.547 190 G HA2 0.641 4.601 3.960 -0.001 0.000 0.291 190 G HA3 0.641 4.601 3.960 -0.001 0.000 0.291 190 G C -0.368 174.549 174.900 0.029 0.000 1.211 190 G CA -0.282 44.829 45.100 0.018 0.000 0.950 190 G HN 1.301 nan 8.290 nan 0.000 0.504 191 c N -1.594 117.034 118.600 0.046 0.000 3.295 191 c HA 0.478 5.048 4.570 -0.001 0.000 0.341 191 c C -0.752 173.390 174.090 0.087 0.000 1.418 191 c CA -0.762 55.605 56.329 0.063 0.000 1.240 191 c CB 1.050 43.598 42.510 0.064 0.000 1.562 191 c HN 0.825 nan 8.230 nan 0.000 0.457 192 Q N 1.021 120.878 119.800 0.095 0.000 2.436 192 Q HA 0.380 4.720 4.340 -0.001 0.000 0.326 192 Q C 1.045 177.139 176.000 0.157 0.000 1.079 192 Q CA 2.293 58.166 55.803 0.117 0.000 1.049 192 Q CB 0.003 28.802 28.738 0.102 0.000 1.047 192 Q HN 1.542 nan 8.270 nan 0.000 0.386 193 G N 2.621 111.533 108.800 0.188 0.000 2.218 193 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 193 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 193 G C 0.494 175.595 174.900 0.336 0.000 0.994 193 G CA 0.102 45.375 45.100 0.288 0.000 0.637 193 G HN 0.612 nan 8.290 nan 0.000 0.505 194 D N 0.959 121.484 120.400 0.209 0.000 2.327 194 D HA 0.201 4.840 4.640 -0.001 0.000 0.205 194 D C 1.451 177.822 176.300 0.118 0.000 0.989 194 D CA 0.726 54.825 54.000 0.164 0.000 0.873 194 D CB 0.054 40.909 40.800 0.093 0.000 0.955 194 D HN 0.334 nan 8.370 nan 0.000 0.515 195 S N -0.418 115.347 115.700 0.109 0.000 2.599 195 S HA 0.209 4.678 4.470 -0.001 0.000 0.303 195 S C 1.596 176.182 174.600 -0.024 0.000 1.267 195 S CA 1.013 59.253 58.200 0.065 0.000 1.055 195 S CB 0.612 63.911 63.200 0.166 0.000 0.790 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 2.315 111.064 108.800 -0.084 0.000 2.304 196 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.252 196 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.252 196 G C 0.513 175.409 174.900 -0.006 0.000 1.014 196 G CA 0.218 45.265 45.100 -0.090 0.000 0.619 196 G HN 1.171 nan 8.290 nan 0.000 0.525 197 G N 1.156 109.979 108.800 0.039 0.000 2.684 197 G HA2 0.541 4.500 3.960 -0.001 0.000 0.255 197 G HA3 0.541 4.500 3.960 -0.001 0.000 0.255 197 G C -1.739 173.162 174.900 0.003 0.000 1.219 197 G CA 0.001 45.129 45.100 0.046 0.000 0.901 197 G HN 0.443 nan 8.290 nan 0.000 0.548 198 P HA 0.296 nan 4.420 nan 0.000 0.281 198 P C -1.071 175.997 177.300 -0.387 0.000 1.249 198 P CA -0.565 62.353 63.100 -0.303 0.000 0.810 198 P CB 1.903 33.246 31.700 -0.595 0.000 1.008 199 L N 3.588 124.568 121.223 -0.404 0.000 2.318 199 L HA 0.361 4.700 4.340 -0.001 0.000 0.277 199 L C -0.377 176.303 176.870 -0.316 0.000 1.008 199 L CA -0.457 54.100 54.840 -0.471 0.000 0.846 199 L CB 0.067 41.599 42.059 -0.880 0.000 1.220 199 L HN 0.342 nan 8.230 nan 0.000 0.423 200 H N 4.324 123.343 119.070 -0.085 0.000 2.604 200 H HA 0.371 4.927 4.556 -0.001 0.000 0.306 200 H C -0.758 174.749 175.328 0.299 0.000 1.075 200 H CA -0.479 55.655 56.048 0.145 0.000 1.357 200 H CB 1.033 30.863 29.762 0.113 0.000 1.426 200 H HN 0.571 nan 8.280 nan 0.000 0.470 201 c N 4.321 123.164 118.600 0.404 0.000 2.408 201 c HA 0.177 4.747 4.570 -0.001 0.000 0.321 201 c C 0.436 174.577 174.090 0.085 0.000 1.245 201 c CA -0.959 55.484 56.329 0.190 0.000 1.523 201 c CB 1.097 43.493 42.510 -0.189 0.000 2.178 201 c HN 0.663 nan 8.230 nan 0.000 0.488 202 L N 4.755 125.917 121.223 -0.102 0.000 2.385 202 L HA 0.566 4.906 4.340 -0.001 0.000 0.281 202 L C -0.518 176.234 176.870 -0.197 0.000 1.106 202 L CA 0.780 55.366 54.840 -0.422 0.000 0.856 202 L CB 0.186 41.953 42.059 -0.487 0.000 1.186 202 L HN 0.566 nan 8.230 nan 0.000 0.453 203 V N 4.718 124.547 119.914 -0.141 0.000 2.525 203 V HA 0.365 4.485 4.120 -0.001 0.000 0.299 203 V C 0.261 176.328 176.094 -0.045 0.000 1.034 203 V CA -0.971 61.293 62.300 -0.061 0.000 0.863 203 V CB 1.396 33.234 31.823 0.025 0.000 0.999 203 V HN 0.838 nan 8.190 nan 0.000 0.423 204 N N 3.359 122.035 118.700 -0.041 0.000 2.727 204 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 204 N C 1.113 176.599 175.510 -0.039 0.000 1.048 204 N CA 1.019 54.052 53.050 -0.029 0.000 0.714 204 N CB -0.778 37.704 38.487 -0.008 0.000 0.959 204 N HN 1.580 nan 8.380 nan 0.000 0.544 205 G N -0.845 107.913 108.800 -0.070 0.000 2.162 205 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.260 205 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.260 205 G C -0.173 174.675 174.900 -0.087 0.000 0.976 205 G CA 0.706 45.761 45.100 -0.075 0.000 0.655 205 G HN 0.672 nan 8.290 nan 0.000 0.533 206 Q N -0.680 119.061 119.800 -0.099 0.000 2.356 206 Q HA 0.618 4.957 4.340 -0.001 0.000 0.270 206 Q C -1.072 174.876 176.000 -0.086 0.000 1.058 206 Q CA -1.103 54.673 55.803 -0.046 0.000 0.802 206 Q CB 1.249 29.997 28.738 0.017 0.000 1.303 206 Q HN 0.207 nan 8.270 nan 0.000 0.444 207 Y N 1.346 121.721 120.300 0.125 0.000 2.393 207 Y HA 0.483 5.032 4.550 -0.001 0.000 0.338 207 Y C 0.215 176.248 175.900 0.223 0.000 1.029 207 Y CA 0.184 58.408 58.100 0.208 0.000 1.239 207 Y CB 1.387 40.003 38.460 0.260 0.000 1.170 207 Y HN 0.629 nan 8.280 nan 0.000 0.515 208 A N 2.860 125.900 122.820 0.367 0.000 2.374 208 A HA 0.696 5.016 4.320 -0.001 0.000 0.317 208 A C -1.194 176.586 177.584 0.326 0.000 1.094 208 A CA -0.827 51.386 52.037 0.293 0.000 0.765 208 A CB 0.964 20.096 19.000 0.221 0.000 1.268 208 A HN 0.465 nan 8.150 nan 0.000 0.438 209 V N 3.838 123.852 119.914 0.168 0.000 2.370 209 V HA 0.101 4.220 4.120 -0.001 0.000 0.257 209 V C 0.880 176.961 176.094 -0.021 0.000 1.064 209 V CA 0.197 62.535 62.300 0.063 0.000 0.975 209 V CB -0.618 31.213 31.823 0.015 0.000 1.067 209 V HN 0.999 nan 8.190 nan 0.000 0.485 210 H N 3.168 122.203 119.070 -0.058 0.000 2.563 210 H HA 0.295 4.850 4.556 -0.001 0.000 0.264 210 H C 1.023 176.294 175.328 -0.096 0.000 0.957 210 H CA 0.737 56.743 56.048 -0.068 0.000 1.173 210 H CB 1.378 31.090 29.762 -0.084 0.000 1.420 210 H HN 0.706 nan 8.280 nan 0.000 0.551 211 G N 0.195 108.963 108.800 -0.053 0.000 2.704 211 G HA2 0.412 4.372 3.960 -0.001 0.000 0.293 211 G HA3 0.412 4.372 3.960 -0.001 0.000 0.293 211 G C -1.560 173.371 174.900 0.051 0.000 1.421 211 G CA -0.416 44.674 45.100 -0.017 0.000 0.870 211 G HN -0.020 nan 8.290 nan 0.000 0.492 212 V N 1.268 121.261 119.914 0.130 0.000 2.357 212 V HA 0.358 4.477 4.120 -0.001 0.000 0.284 212 V C 0.485 176.673 176.094 0.157 0.000 1.018 212 V CA -0.628 61.725 62.300 0.089 0.000 0.841 212 V CB 1.332 33.141 31.823 -0.024 0.000 0.991 212 V HN 0.829 nan 8.190 nan 0.000 0.437 213 T N 3.685 118.346 114.554 0.179 0.000 2.822 213 T HA 0.020 4.370 4.350 -0.001 0.000 0.288 213 T C 1.040 175.660 174.700 -0.134 0.000 0.991 213 T CA 0.892 62.929 62.100 -0.105 0.000 1.176 213 T CB 0.819 69.658 68.868 -0.048 0.000 0.951 213 T HN 0.821 nan 8.240 nan 0.000 0.526 214 S N 2.561 118.105 115.700 -0.259 0.000 2.877 214 S HA 0.485 4.955 4.470 -0.001 0.000 0.230 214 S C -0.048 174.615 174.600 0.104 0.000 0.999 214 S CA -0.342 57.866 58.200 0.013 0.000 0.866 214 S CB 0.186 63.406 63.200 0.033 0.000 0.819 214 S HN 0.682 nan 8.310 nan 0.000 0.607 215 F N 0.038 119.849 119.950 -0.233 0.000 2.685 215 F HA 0.732 5.258 4.527 -0.001 0.000 0.315 215 F C -0.028 175.667 175.800 -0.174 0.000 1.126 215 F CA -0.517 57.362 58.000 -0.202 0.000 0.950 215 F CB 1.382 40.245 39.000 -0.228 0.000 1.360 215 F HN 0.071 nan 8.300 nan 0.000 0.469 216 V N -0.231 119.834 119.914 0.252 0.000 5.259 216 V HA 0.479 4.599 4.120 -0.001 0.000 0.124 216 V C 0.957 177.375 176.094 0.541 0.000 0.982 216 V CA 0.393 62.890 62.300 0.328 0.000 1.320 216 V CB 0.394 32.316 31.823 0.166 0.000 2.066 216 V HN 0.953 nan 8.190 nan 0.000 0.512 217 R N 0.337 120.938 120.500 0.168 0.000 2.487 217 R HA 0.507 4.846 4.340 -0.001 0.000 0.272 217 R C 1.663 177.999 176.300 0.059 0.000 0.928 217 R CA 0.173 56.328 56.100 0.093 0.000 1.077 217 R CB 0.000 30.338 30.300 0.064 0.000 1.265 217 R HN 0.502 nan 8.270 nan 0.000 0.537 218 L N 0.885 122.138 121.223 0.049 0.000 2.395 218 L HA 0.313 4.652 4.340 -0.001 0.000 0.218 218 L C 0.565 177.446 176.870 0.019 0.000 1.130 218 L CA 0.637 55.488 54.840 0.018 0.000 0.826 218 L CB 0.006 42.059 42.059 -0.011 0.000 0.941 218 L HN 0.462 nan 8.230 nan 0.000 0.451 219 G N -2.358 106.464 108.800 0.037 0.000 2.402 219 G HA2 0.045 4.004 3.960 -0.001 0.000 0.301 219 G HA3 0.045 4.004 3.960 -0.001 0.000 0.301 219 G C -0.603 174.330 174.900 0.055 0.000 1.615 219 G CA -0.763 44.359 45.100 0.036 0.000 0.889 219 G HN -0.157 nan 8.290 nan 0.000 0.647 220 c N 0.614 119.247 118.600 0.055 0.000 2.493 220 c HA 0.465 5.035 4.570 -0.001 0.000 0.318 220 c C 0.789 174.914 174.090 0.057 0.000 1.411 220 c CA 0.328 56.695 56.329 0.064 0.000 1.589 220 c CB -2.606 39.938 42.510 0.057 0.000 1.595 220 c HN 0.936 nan 8.230 nan 0.000 0.600 221 V N -0.753 119.164 119.914 0.005 0.000 2.402 221 V HA -0.010 4.109 4.120 -0.001 0.000 0.262 221 V C -0.030 176.029 176.094 -0.059 0.000 1.828 221 V CA -0.591 61.687 62.300 -0.036 0.000 0.730 221 V CB -0.186 31.600 31.823 -0.062 0.000 1.288 221 V HN 0.304 nan 8.190 nan 0.000 0.484 222 T N 6.716 121.225 114.554 -0.074 0.000 2.928 222 T HA 0.342 4.691 4.350 -0.001 0.000 0.305 222 T C 0.962 175.550 174.700 -0.187 0.000 1.035 222 T CA 0.484 62.529 62.100 -0.092 0.000 1.145 222 T CB 0.245 69.063 68.868 -0.084 0.000 0.963 222 T HN 0.845 nan 8.240 nan 0.000 0.545 223 R N 0.073 120.445 120.500 -0.214 0.000 3.954 223 R HA -0.116 4.224 4.340 -0.001 0.000 0.422 223 R C -0.489 175.579 176.300 -0.388 0.000 1.091 223 R CA 0.767 56.557 56.100 -0.516 0.000 1.168 223 R CB -1.127 28.747 30.300 -0.709 0.000 1.752 223 R HN 0.475 nan 8.270 nan 0.000 0.547 224 K N 0.711 120.985 120.400 -0.210 0.000 2.762 224 K HA 0.300 4.620 4.320 -0.001 0.000 0.180 224 K C -2.295 174.404 176.600 0.164 0.000 1.067 224 K CA -1.712 54.408 56.287 -0.278 0.000 0.973 224 K CB 1.726 34.000 32.500 -0.376 0.000 1.290 224 K HN 0.073 nan 8.250 nan 0.000 0.604 225 P HA 0.005 nan 4.420 nan 0.000 0.270 225 P C -0.155 177.332 177.300 0.312 0.000 1.223 225 P CA -0.053 63.231 63.100 0.307 0.000 0.785 225 P CB 0.501 32.373 31.700 0.287 0.000 0.923 226 T N 0.765 115.393 114.554 0.123 0.000 2.916 226 T HA 0.217 4.567 4.350 -0.001 0.000 0.303 226 T C 0.246 174.733 174.700 -0.355 0.000 1.025 226 T CA -0.055 61.957 62.100 -0.146 0.000 1.142 226 T CB 0.077 68.827 68.868 -0.196 0.000 0.947 226 T HN 0.103 nan 8.240 nan 0.000 0.544 227 V N 4.248 123.673 119.914 -0.815 0.000 2.513 227 V HA 0.623 4.742 4.120 -0.001 0.000 0.299 227 V C -0.673 174.858 176.094 -0.939 0.000 1.035 227 V CA -0.789 60.978 62.300 -0.888 0.000 0.889 227 V CB 1.078 31.920 31.823 -1.634 0.000 0.988 227 V HN 0.715 nan 8.190 nan 0.000 0.440 228 F N 0.356 120.116 119.950 -0.317 0.000 2.593 228 F HA 0.540 5.066 4.527 -0.001 0.000 0.320 228 F C 0.690 176.407 175.800 -0.139 0.000 1.060 228 F CA -0.846 57.040 58.000 -0.189 0.000 0.940 228 F CB 1.703 40.626 39.000 -0.127 0.000 1.268 228 F HN 0.293 nan 8.300 nan 0.000 0.475 229 T N 1.528 116.126 114.554 0.073 0.000 2.870 229 T HA 0.161 4.510 4.350 -0.001 0.000 0.300 229 T C 0.190 174.940 174.700 0.084 0.000 0.989 229 T CA -0.375 61.738 62.100 0.022 0.000 1.139 229 T CB 0.203 69.002 68.868 -0.115 0.000 0.920 229 T HN 0.446 nan 8.240 nan 0.000 0.537 230 R N 3.718 124.289 120.500 0.119 0.000 2.291 230 R HA 0.175 4.514 4.340 -0.001 0.000 0.333 230 R C 1.058 177.470 176.300 0.187 0.000 1.082 230 R CA -0.245 55.925 56.100 0.115 0.000 0.948 230 R CB -0.128 30.208 30.300 0.060 0.000 1.009 230 R HN 0.521 nan 8.270 nan 0.000 0.460 231 V N 3.059 123.039 119.914 0.111 0.000 2.332 231 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 231 V C 2.166 178.328 176.094 0.114 0.000 1.055 231 V CA 2.341 64.710 62.300 0.115 0.000 1.038 231 V CB -0.455 31.375 31.823 0.010 0.000 0.651 231 V HN 0.946 nan 8.190 nan 0.000 0.450 232 S N 0.760 116.472 115.700 0.020 0.000 2.500 232 S HA -0.026 4.444 4.470 -0.001 0.000 0.239 232 S C 1.803 176.396 174.600 -0.012 0.000 0.989 232 S CA 1.064 59.257 58.200 -0.011 0.000 0.951 232 S CB -0.326 62.848 63.200 -0.042 0.000 0.759 232 S HN 0.591 nan 8.310 nan 0.000 0.523 233 A N -0.211 122.595 122.820 -0.024 0.000 2.178 233 A HA 0.360 4.680 4.320 -0.001 0.000 0.211 233 A C 0.967 178.317 177.584 -0.389 0.000 1.157 233 A CA 0.125 52.022 52.037 -0.234 0.000 0.780 233 A CB -0.394 18.381 19.000 -0.375 0.000 0.828 233 A HN 0.632 nan 8.150 nan 0.000 0.476 234 Y N -0.884 119.444 120.300 0.047 0.000 2.660 234 Y HA 0.260 4.809 4.550 -0.001 0.000 0.254 234 Y C 1.476 177.497 175.900 0.201 0.000 1.176 234 Y CA -0.848 57.346 58.100 0.156 0.000 1.195 234 Y CB 0.299 38.858 38.460 0.166 0.000 1.190 234 Y HN 0.133 nan 8.280 nan 0.000 0.535 235 I N -0.626 120.059 120.570 0.191 0.000 2.179 235 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 235 I C 2.083 178.266 176.117 0.109 0.000 1.088 235 I CA 1.371 62.743 61.300 0.120 0.000 1.357 235 I CB -1.190 36.839 38.000 0.048 0.000 1.051 235 I HN 0.141 nan 8.210 nan 0.000 0.409 236 S N -0.188 115.582 115.700 0.117 0.000 2.368 236 S HA -0.231 4.239 4.470 -0.001 0.000 0.225 236 S C 1.690 176.376 174.600 0.142 0.000 1.030 236 S CA 1.314 59.574 58.200 0.099 0.000 0.999 236 S CB -0.491 62.766 63.200 0.095 0.000 0.844 236 S HN 0.603 nan 8.310 nan 0.000 0.459 237 W N 2.269 123.626 121.300 0.094 0.000 2.355 237 W HA -0.036 4.624 4.660 -0.001 0.000 0.309 237 W C 1.713 178.258 176.519 0.044 0.000 1.206 237 W CA 0.942 58.361 57.345 0.123 0.000 1.284 237 W CB -0.546 29.105 29.460 0.317 0.000 1.145 237 W HN 0.173 nan 8.180 nan 0.000 0.502 238 I N 0.968 121.577 120.570 0.064 0.000 2.127 238 I HA -0.410 3.759 4.170 -0.001 0.000 0.241 238 I C 1.989 177.892 176.117 -0.356 0.000 1.075 238 I CA 2.270 63.431 61.300 -0.232 0.000 1.334 238 I CB -0.879 37.118 38.000 -0.004 0.000 1.040 238 I HN 0.105 nan 8.210 nan 0.000 0.405 239 N N 0.554 119.136 118.700 -0.196 0.000 2.166 239 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 239 N C 1.520 176.884 175.510 -0.243 0.000 1.019 239 N CA 1.334 54.263 53.050 -0.202 0.000 0.856 239 N CB -0.233 38.191 38.487 -0.105 0.000 0.993 239 N HN 0.408 nan 8.380 nan 0.000 0.426 240 N N 0.146 118.703 118.700 -0.238 0.000 2.084 240 N HA -0.105 4.634 4.740 -0.001 0.000 0.190 240 N C 1.647 176.956 175.510 -0.335 0.000 1.030 240 N CA 0.832 53.745 53.050 -0.227 0.000 0.849 240 N CB 0.034 38.420 38.487 -0.169 0.000 1.012 240 N HN -0.035 nan 8.380 nan 0.000 0.423 241 V N 1.868 121.445 119.914 -0.562 0.000 2.255 241 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 241 V C 2.146 177.903 176.094 -0.563 0.000 1.051 241 V CA 1.599 63.526 62.300 -0.622 0.000 1.018 241 V CB -0.527 30.715 31.823 -0.969 0.000 0.641 241 V HN 0.306 nan 8.190 nan 0.000 0.445 242 I N 0.364 120.493 120.570 -0.735 0.000 2.208 242 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 242 I C 2.623 178.561 176.117 -0.299 0.000 1.097 242 I CA 1.558 62.408 61.300 -0.750 0.000 1.363 242 I CB -0.575 36.934 38.000 -0.818 0.000 1.051 242 I HN 0.310 nan 8.210 nan 0.000 0.413 243 A N -0.318 122.362 122.820 -0.233 0.000 1.972 243 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 243 A C 2.398 179.938 177.584 -0.073 0.000 1.169 243 A CA 1.995 53.961 52.037 -0.119 0.000 0.635 243 A CB -0.501 18.435 19.000 -0.106 0.000 0.810 243 A HN 0.387 nan 8.150 nan 0.000 0.446 244 S N -0.049 115.593 115.700 -0.096 0.000 2.527 244 S HA 0.067 4.537 4.470 -0.001 0.000 0.222 244 S C 0.566 175.173 174.600 0.012 0.000 0.985 244 S CA 0.361 58.533 58.200 -0.046 0.000 0.921 244 S CB -0.379 62.781 63.200 -0.068 0.000 0.772 244 S HN 0.920 nan 8.310 nan 0.000 0.529 245 N N 0.000 118.741 118.700 0.069 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.152 53.050 0.170 0.000 0.885 245 N CB 0.000 38.587 38.487 0.167 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667