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 2bmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGAIKVGAW GGNGGSAFDM GPAYRIISVK IFSGDVVDGV DVTFTYYGKT DATA SEQUENCE ETRHYGGSGG TPHEIVLQEG EYLVGMAGEV ANYHGAVVLG KLGFSTNKKA DATA SEQUENCE YGPFGNTGGT PFSLPIAAGK ISGFFGRGGK FLDAIGVYLE P 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 0.164 118.879 118.700 0.025 0.000 2.747 2 N HA -0.139 4.604 4.740 0.004 0.000 0.249 2 N C 0.676 176.205 175.510 0.032 0.000 1.107 2 N CA 1.070 54.141 53.050 0.034 0.000 0.707 2 N CB -1.030 37.490 38.487 0.054 0.000 1.054 2 N HN 1.536 nan 8.380 nan 0.000 0.555 3 G N -1.412 107.399 108.800 0.018 0.000 2.160 3 G HA2 -0.191 3.772 3.960 0.004 0.000 0.251 3 G HA3 -0.191 3.772 3.960 0.004 0.000 0.251 3 G C 0.211 175.124 174.900 0.023 0.000 1.008 3 G CA 0.520 45.628 45.100 0.012 0.000 0.724 3 G HN 0.874 nan 8.290 nan 0.000 0.514 4 A N -0.506 122.337 122.820 0.038 0.000 2.322 4 A HA 0.771 5.093 4.320 0.004 0.000 0.269 4 A C 0.340 177.923 177.584 -0.002 0.000 1.094 4 A CA -0.112 51.971 52.037 0.076 0.000 0.807 4 A CB 0.580 19.689 19.000 0.181 0.000 1.047 4 A HN 0.800 nan 8.150 nan 0.000 0.487 5 I N 1.668 122.237 120.570 -0.001 0.000 2.410 5 I HA 0.274 4.447 4.170 0.004 0.000 0.286 5 I C -0.421 175.607 176.117 -0.148 0.000 1.009 5 I CA -0.217 61.044 61.300 -0.066 0.000 1.111 5 I CB 1.708 39.694 38.000 -0.022 0.000 1.262 5 I HN 0.611 nan 8.210 nan 0.000 0.443 6 K N 6.427 126.666 120.400 -0.269 0.000 2.394 6 K HA 0.567 4.889 4.320 0.004 0.000 0.260 6 K C -0.809 175.706 176.600 -0.142 0.000 0.967 6 K CA -0.642 55.428 56.287 -0.361 0.000 0.855 6 K CB 2.477 34.441 32.500 -0.893 0.000 1.101 6 K HN 0.442 nan 8.250 nan 0.000 0.433 7 V N -0.193 119.733 119.914 0.020 0.000 2.667 7 V HA 0.913 5.035 4.120 0.004 0.000 0.308 7 V C 0.578 176.533 176.094 -0.232 0.000 1.048 7 V CA 0.119 62.385 62.300 -0.056 0.000 0.928 7 V CB 0.808 32.653 31.823 0.037 0.000 1.004 7 V HN 0.967 nan 8.190 nan 0.000 0.444 8 G N 2.396 110.787 108.800 -0.680 0.000 2.498 8 G HA2 0.348 4.311 3.960 0.004 0.000 0.251 8 G HA3 0.348 4.311 3.960 0.004 0.000 0.251 8 G C 0.382 174.804 174.900 -0.796 0.000 1.170 8 G CA 0.697 44.876 45.100 -1.536 0.000 0.944 8 G HN 3.118 nan 8.290 nan 0.000 0.567 9 A N -2.883 119.425 122.820 -0.853 0.000 4.176 9 A HA 0.199 4.521 4.320 0.004 0.000 0.267 9 A C -0.360 176.935 177.584 -0.482 0.000 1.048 9 A CA 0.872 52.601 52.037 -0.513 0.000 0.862 9 A CB -1.646 17.239 19.000 -0.192 0.000 1.318 9 A HN 1.902 nan 8.150 nan 0.000 0.427 10 W N 1.038 122.085 121.300 -0.423 0.000 2.361 10 W HA 0.562 5.224 4.660 0.004 0.000 0.309 10 W C 0.740 177.098 176.519 -0.268 0.000 1.122 10 W CA 0.979 58.042 57.345 -0.471 0.000 1.208 10 W CB 1.824 30.609 29.460 -1.124 0.000 1.246 10 W HN 1.793 nan 8.180 nan 0.000 0.490 11 G N 1.403 110.235 108.800 0.054 0.000 2.291 11 G HA2 0.248 4.211 3.960 0.004 0.000 0.249 11 G HA3 0.248 4.211 3.960 0.004 0.000 0.249 11 G C -0.719 174.213 174.900 0.053 0.000 1.340 11 G CA -0.436 44.711 45.100 0.078 0.000 1.017 11 G HN 0.644 nan 8.290 nan 0.000 0.470 12 G N -1.096 107.744 108.800 0.067 0.000 2.511 12 G HA2 0.497 4.460 3.960 0.004 0.000 0.316 12 G HA3 0.497 4.460 3.960 0.004 0.000 0.316 12 G C 0.349 175.278 174.900 0.047 0.000 1.210 12 G CA -0.140 44.995 45.100 0.059 0.000 0.969 12 G HN 0.558 nan 8.290 nan 0.000 0.492 13 N N 0.052 118.777 118.700 0.041 0.000 2.383 13 N HA 0.041 4.784 4.740 0.004 0.000 0.192 13 N C 1.248 176.788 175.510 0.051 0.000 1.141 13 N CA 0.243 53.313 53.050 0.033 0.000 0.851 13 N CB 0.750 39.249 38.487 0.020 0.000 0.976 13 N HN 0.505 nan 8.380 nan 0.000 0.465 14 G N -0.287 108.557 108.800 0.072 0.000 2.516 14 G HA2 0.455 4.417 3.960 0.004 0.000 0.276 14 G HA3 0.455 4.417 3.960 0.004 0.000 0.276 14 G C 0.731 175.689 174.900 0.096 0.000 1.390 14 G CA 0.228 45.379 45.100 0.086 0.000 1.050 14 G HN 0.313 nan 8.290 nan 0.000 0.519 15 G N -1.340 107.522 108.800 0.103 0.000 2.598 15 G HA2 0.023 3.985 3.960 0.004 0.000 0.269 15 G HA3 0.023 3.985 3.960 0.004 0.000 0.269 15 G C 0.078 175.039 174.900 0.102 0.000 1.289 15 G CA 0.368 45.535 45.100 0.111 0.000 0.926 15 G HN 1.537 nan 8.290 nan 0.000 0.567 16 S N -0.411 115.367 115.700 0.129 0.000 2.536 16 S HA 0.753 5.226 4.470 0.004 0.000 0.287 16 S C 0.505 175.206 174.600 0.169 0.000 1.101 16 S CA 0.293 58.566 58.200 0.123 0.000 0.950 16 S CB 1.712 64.979 63.200 0.111 0.000 1.056 16 S HN 1.928 nan 8.310 nan 0.000 0.481 17 A N 2.492 125.380 122.820 0.114 0.000 2.511 17 A HA 0.540 4.862 4.320 0.004 0.000 0.242 17 A C -0.268 177.424 177.584 0.180 0.000 1.069 17 A CA 0.208 52.293 52.037 0.080 0.000 0.763 17 A CB -0.605 18.408 19.000 0.023 0.000 1.001 17 A HN 0.791 nan 8.150 nan 0.000 0.498 18 F N 0.089 120.082 119.950 0.072 0.000 2.603 18 F HA 0.826 5.355 4.527 0.004 0.000 0.317 18 F C -0.829 174.987 175.800 0.027 0.000 1.066 18 F CA -1.559 56.479 58.000 0.064 0.000 0.941 18 F CB 2.008 41.049 39.000 0.068 0.000 1.291 18 F HN 0.390 nan 8.300 nan 0.000 0.472 19 D N 3.283 123.833 120.400 0.250 0.000 2.452 19 D HA 0.120 4.763 4.640 0.004 0.000 0.226 19 D C -0.028 176.402 176.300 0.217 0.000 1.366 19 D CA -0.295 53.805 54.000 0.166 0.000 0.986 19 D CB 1.667 42.532 40.800 0.109 0.000 1.420 19 D HN 0.868 nan 8.370 nan 0.000 0.583 20 M N 2.333 122.054 119.600 0.202 0.000 2.296 20 M HA 0.136 4.618 4.480 0.004 0.000 0.265 20 M C 0.877 177.110 176.300 -0.111 0.000 1.064 20 M CA 1.823 57.227 55.300 0.173 0.000 1.109 20 M CB -0.210 32.499 32.600 0.182 0.000 1.396 20 M HN 0.610 nan 8.290 nan 0.000 0.430 21 G N 1.043 109.741 108.800 -0.171 0.000 2.829 21 G HA2 -0.183 3.780 3.960 0.004 0.000 0.628 21 G HA3 -0.183 3.780 3.960 0.004 0.000 0.628 21 G C -2.998 171.320 174.900 -0.969 0.000 1.412 21 G CA -0.565 44.208 45.100 -0.544 0.000 0.864 21 G HN 0.321 nan 8.290 nan 0.000 0.544 22 P HA 0.550 nan 4.420 nan 0.000 0.277 22 P C -0.092 177.012 177.300 -0.326 0.000 1.240 22 P CA 0.495 63.173 63.100 -0.703 0.000 0.798 22 P CB 1.481 32.906 31.700 -0.458 0.000 0.979 23 A N 2.027 124.716 122.820 -0.218 0.000 2.320 23 A HA 0.288 4.611 4.320 0.004 0.000 0.334 23 A C 0.402 178.128 177.584 0.237 0.000 1.147 23 A CA -0.559 51.501 52.037 0.039 0.000 0.820 23 A CB 0.291 19.229 19.000 -0.103 0.000 1.218 23 A HN 0.618 nan 8.150 nan 0.000 0.482 24 Y N 0.824 121.301 120.300 0.295 0.000 2.457 24 Y HA 0.157 4.709 4.550 0.004 0.000 0.292 24 Y C 0.928 176.933 175.900 0.175 0.000 1.125 24 Y CA 1.736 59.955 58.100 0.198 0.000 1.254 24 Y CB 0.113 38.680 38.460 0.179 0.000 1.012 24 Y HN 0.660 nan 8.280 nan 0.000 0.555 25 R N 0.491 121.245 120.500 0.423 0.000 2.868 25 R HA 0.249 4.591 4.340 0.004 0.000 0.262 25 R C -2.130 174.359 176.300 0.314 0.000 1.163 25 R CA -0.461 55.840 56.100 0.334 0.000 1.105 25 R CB 0.233 30.769 30.300 0.392 0.000 1.270 25 R HN 0.121 nan 8.270 nan 0.000 0.437 26 I N 6.475 127.190 120.570 0.242 0.000 2.371 26 I HA 0.133 4.305 4.170 0.004 0.000 0.290 26 I C 1.371 177.593 176.117 0.175 0.000 1.028 26 I CA -0.239 61.204 61.300 0.238 0.000 1.345 26 I CB 1.356 39.466 38.000 0.184 0.000 1.407 26 I HN 0.668 nan 8.210 nan 0.000 0.501 27 I N 3.931 124.604 120.570 0.172 0.000 2.494 27 I HA -0.031 4.141 4.170 0.004 0.000 0.250 27 I C 0.710 176.856 176.117 0.048 0.000 1.112 27 I CA 0.692 62.048 61.300 0.093 0.000 1.438 27 I CB 0.135 38.180 38.000 0.076 0.000 1.111 27 I HN 0.705 nan 8.210 nan 0.000 0.431 28 S N -0.690 115.042 115.700 0.052 0.000 2.552 28 S HA 0.623 5.096 4.470 0.004 0.000 0.272 28 S C -1.019 173.570 174.600 -0.018 0.000 1.150 28 S CA -0.806 57.391 58.200 -0.005 0.000 0.849 28 S CB 2.326 65.517 63.200 -0.015 0.000 1.113 28 S HN -0.174 nan 8.310 nan 0.000 0.458 29 V N 1.581 121.438 119.914 -0.095 0.000 2.531 29 V HA 0.613 4.736 4.120 0.004 0.000 0.301 29 V C -0.525 175.501 176.094 -0.114 0.000 1.034 29 V CA -0.556 61.657 62.300 -0.146 0.000 0.865 29 V CB 1.784 33.417 31.823 -0.316 0.000 0.995 29 V HN 0.960 nan 8.190 nan 0.000 0.424 30 K N 4.646 125.016 120.400 -0.050 0.000 2.425 30 K HA 0.631 4.954 4.320 0.004 0.000 0.259 30 K C -1.348 175.294 176.600 0.071 0.000 0.978 30 K CA -0.654 55.620 56.287 -0.021 0.000 0.883 30 K CB 1.085 33.613 32.500 0.047 0.000 1.110 30 K HN 0.548 nan 8.250 nan 0.000 0.436 31 I N 4.716 125.301 120.570 0.026 0.000 2.342 31 I HA 0.253 4.425 4.170 0.004 0.000 0.291 31 I C -0.545 175.577 176.117 0.008 0.000 1.010 31 I CA -0.207 61.193 61.300 0.167 0.000 1.308 31 I CB 0.535 38.743 38.000 0.347 0.000 1.400 31 I HN 0.390 nan 8.210 nan 0.000 0.488 32 F N 5.036 125.022 119.950 0.060 0.000 2.385 32 F HA 0.572 5.102 4.527 0.004 0.000 0.360 32 F C 0.547 176.406 175.800 0.098 0.000 1.122 32 F CA -0.326 57.690 58.000 0.026 0.000 1.090 32 F CB 1.291 40.297 39.000 0.010 0.000 1.150 32 F HN 0.505 nan 8.300 nan 0.000 0.472 33 S N 1.056 116.874 115.700 0.196 0.000 2.632 33 S HA 0.981 5.454 4.470 0.004 0.000 0.289 33 S C -0.265 174.425 174.600 0.150 0.000 1.115 33 S CA -0.268 58.052 58.200 0.200 0.000 0.889 33 S CB 2.139 65.490 63.200 0.251 0.000 1.116 33 S HN 0.765 nan 8.310 nan 0.000 0.486 34 G N 0.305 109.166 108.800 0.102 0.000 3.481 34 G HA2 0.314 4.276 3.960 0.004 0.000 0.180 34 G HA3 0.314 4.276 3.960 0.004 0.000 0.180 34 G C -0.365 174.549 174.900 0.023 0.000 1.345 34 G CA -0.123 45.025 45.100 0.081 0.000 1.104 34 G HN 0.574 nan 8.290 nan 0.000 0.749 35 D N 0.196 120.579 120.400 -0.029 0.000 2.149 35 D HA 0.056 4.698 4.640 0.004 0.000 0.201 35 D C 1.601 177.763 176.300 -0.230 0.000 0.972 35 D CA 1.768 55.723 54.000 -0.074 0.000 0.835 35 D CB 0.222 41.033 40.800 0.019 0.000 0.966 35 D HN 0.377 nan 8.370 nan 0.000 0.476 36 V N -2.713 116.965 119.914 -0.394 0.000 3.165 36 V HA 0.550 4.673 4.120 0.004 0.000 0.307 36 V C -0.104 175.900 176.094 -0.150 0.000 1.281 36 V CA -0.992 61.072 62.300 -0.394 0.000 1.056 36 V CB 1.657 32.990 31.823 -0.816 0.000 1.178 36 V HN -0.258 nan 8.190 nan 0.000 0.475 37 V N 1.786 121.661 119.914 -0.066 0.000 2.406 37 V HA 0.347 4.469 4.120 0.004 0.000 0.272 37 V C 0.640 176.836 176.094 0.170 0.000 1.043 37 V CA 0.084 62.443 62.300 0.098 0.000 0.915 37 V CB 0.529 32.435 31.823 0.138 0.000 0.988 37 V HN 0.953 nan 8.190 nan 0.000 0.466 38 D N 3.339 123.889 120.400 0.250 0.000 2.144 38 D HA 0.182 4.825 4.640 0.004 0.000 0.207 38 D C 0.805 177.229 176.300 0.208 0.000 0.970 38 D CA 1.447 55.638 54.000 0.319 0.000 0.853 38 D CB 0.842 41.821 40.800 0.297 0.000 1.007 38 D HN 0.712 nan 8.370 nan 0.000 0.469 39 G N -0.606 108.311 108.800 0.194 0.000 2.600 39 G HA2 0.468 4.430 3.960 0.004 0.000 0.293 39 G HA3 0.468 4.430 3.960 0.004 0.000 0.293 39 G C -1.843 173.159 174.900 0.169 0.000 1.408 39 G CA -0.425 44.736 45.100 0.102 0.000 0.782 39 G HN -0.016 nan 8.290 nan 0.000 0.482 40 V N 0.425 120.385 119.914 0.077 0.000 2.760 40 V HA 0.569 4.691 4.120 0.004 0.000 0.309 40 V C -1.517 174.562 176.094 -0.024 0.000 1.077 40 V CA -0.854 61.496 62.300 0.084 0.000 0.910 40 V CB 2.209 34.033 31.823 0.002 0.000 1.008 40 V HN 0.684 nan 8.190 nan 0.000 0.424 41 D N 2.364 122.761 120.400 -0.006 0.000 2.375 41 D HA 0.681 5.323 4.640 0.004 0.000 0.247 41 D C -0.843 175.387 176.300 -0.118 0.000 1.061 41 D CA -0.085 53.822 54.000 -0.156 0.000 0.834 41 D CB 2.312 43.069 40.800 -0.072 0.000 1.247 41 D HN 0.282 nan 8.370 nan 0.000 0.489 42 V N 1.818 121.659 119.914 -0.121 0.000 2.588 42 V HA 0.517 4.640 4.120 0.004 0.000 0.304 42 V C 0.048 176.231 176.094 0.148 0.000 1.042 42 V CA -0.622 61.717 62.300 0.065 0.000 0.877 42 V CB 2.136 34.090 31.823 0.217 0.000 0.996 42 V HN 0.477 nan 8.190 nan 0.000 0.425 43 T N 6.274 120.914 114.554 0.144 0.000 2.786 43 T HA 0.786 5.138 4.350 0.004 0.000 0.283 43 T C -0.661 174.159 174.700 0.200 0.000 0.992 43 T CA -0.173 61.958 62.100 0.050 0.000 0.954 43 T CB 0.531 69.385 68.868 -0.022 0.000 0.934 43 T HN 0.594 nan 8.240 nan 0.000 0.440 44 F N -0.390 119.586 119.950 0.043 0.000 2.869 44 F HA 0.837 5.366 4.527 0.004 0.000 0.325 44 F C -0.550 175.312 175.800 0.103 0.000 1.184 44 F CA -1.229 56.824 58.000 0.087 0.000 0.951 44 F CB 0.908 39.978 39.000 0.117 0.000 1.421 44 F HN 0.209 nan 8.300 nan 0.000 0.501 45 T N 0.602 115.384 114.554 0.379 0.000 2.855 45 T HA 0.530 4.883 4.350 0.004 0.000 0.281 45 T C -2.198 172.809 174.700 0.512 0.000 1.007 45 T CA -0.378 61.881 62.100 0.266 0.000 1.009 45 T CB 1.087 70.077 68.868 0.203 0.000 0.983 45 T HN 0.621 nan 8.240 nan 0.000 0.455 46 Y N 1.567 121.970 120.300 0.173 0.000 2.348 46 Y HA 0.275 4.827 4.550 0.004 0.000 0.321 46 Y C -0.388 175.619 175.900 0.179 0.000 1.163 46 Y CA -1.417 56.803 58.100 0.200 0.000 1.070 46 Y CB 0.648 39.211 38.460 0.172 0.000 1.250 46 Y HN 0.881 nan 8.280 nan 0.000 0.425 47 Y N 3.776 123.890 120.300 -0.310 0.000 3.929 47 Y HA -0.304 4.248 4.550 0.004 0.000 0.225 47 Y C 1.510 177.314 175.900 -0.160 0.000 1.200 47 Y CA 0.755 58.706 58.100 -0.249 0.000 1.791 47 Y CB -1.098 37.250 38.460 -0.186 0.000 1.561 47 Y HN 1.177 nan 8.280 nan 0.000 0.657 48 G N 0.273 109.042 108.800 -0.052 0.000 2.179 48 G HA2 -0.301 3.661 3.960 0.004 0.000 0.257 48 G HA3 -0.301 3.661 3.960 0.004 0.000 0.257 48 G C -0.204 174.683 174.900 -0.022 0.000 1.010 48 G CA 0.572 45.619 45.100 -0.090 0.000 0.736 48 G HN 0.289 nan 8.290 nan 0.000 0.513 49 K N 0.466 120.879 120.400 0.022 0.000 2.397 49 K HA 0.490 4.813 4.320 0.004 0.000 0.253 49 K C -0.134 176.448 176.600 -0.030 0.000 0.932 49 K CA -0.607 55.685 56.287 0.008 0.000 0.795 49 K CB 1.823 34.346 32.500 0.038 0.000 1.159 49 K HN 0.085 nan 8.250 nan 0.000 0.424 50 T N 2.704 117.217 114.554 -0.067 0.000 2.907 50 T HA 0.204 4.557 4.350 0.004 0.000 0.298 50 T C -0.064 174.496 174.700 -0.233 0.000 1.017 50 T CA -0.271 61.749 62.100 -0.133 0.000 1.118 50 T CB 0.676 69.488 68.868 -0.093 0.000 0.948 50 T HN 0.315 nan 8.240 nan 0.000 0.531 51 E N 1.304 121.222 120.200 -0.470 0.000 2.393 51 E HA 0.544 4.897 4.350 0.004 0.000 0.273 51 E C -0.936 175.292 176.600 -0.620 0.000 0.918 51 E CA -0.777 55.276 56.400 -0.580 0.000 0.773 51 E CB 2.435 31.641 29.700 -0.822 0.000 1.275 51 E HN 0.467 nan 8.360 nan 0.000 0.451 52 T N 1.272 115.603 114.554 -0.373 0.000 2.916 52 T HA 0.600 4.953 4.350 0.004 0.000 0.298 52 T C -0.785 173.755 174.700 -0.267 0.000 1.031 52 T CA -0.712 61.219 62.100 -0.281 0.000 0.993 52 T CB 1.584 70.318 68.868 -0.223 0.000 1.045 52 T HN 0.101 nan 8.240 nan 0.000 0.454 53 R N 1.324 121.628 120.500 -0.327 0.000 2.750 53 R HA 0.528 4.871 4.340 0.004 0.000 0.281 53 R C -1.115 174.623 176.300 -0.937 0.000 0.972 53 R CA -0.775 55.020 56.100 -0.508 0.000 0.912 53 R CB 0.908 30.992 30.300 -0.359 0.000 1.187 53 R HN 0.640 nan 8.270 nan 0.000 0.464 54 H N 3.143 121.787 119.070 -0.710 0.000 2.638 54 H HA 0.314 4.872 4.556 0.004 0.000 0.317 54 H C -0.714 174.172 175.328 -0.738 0.000 1.006 54 H CA -0.223 55.471 56.048 -0.590 0.000 1.222 54 H CB 1.085 30.625 29.762 -0.371 0.000 1.419 54 H HN 0.498 nan 8.280 nan 0.000 0.489 55 Y N 0.667 120.805 120.300 -0.270 0.000 2.468 55 Y HA 0.457 5.009 4.550 0.004 0.000 0.342 55 Y C 1.205 176.885 175.900 -0.367 0.000 1.021 55 Y CA -0.167 57.618 58.100 -0.525 0.000 1.079 55 Y CB 2.147 39.969 38.460 -1.062 0.000 1.226 55 Y HN 0.962 nan 8.280 nan 0.000 0.460 56 G N 0.574 109.287 108.800 -0.146 0.000 2.632 56 G HA2 0.020 3.982 3.960 0.004 0.000 0.224 56 G HA3 0.020 3.982 3.960 0.004 0.000 0.224 56 G C 0.099 174.965 174.900 -0.055 0.000 1.341 56 G CA -0.605 44.477 45.100 -0.030 0.000 0.880 56 G HN 1.101 nan 8.290 nan 0.000 0.566 57 G N -1.422 107.351 108.800 -0.045 0.000 2.588 57 G HA2 0.609 4.571 3.960 0.004 0.000 0.281 57 G HA3 0.609 4.571 3.960 0.004 0.000 0.281 57 G C 1.316 176.129 174.900 -0.144 0.000 1.236 57 G CA 1.080 46.108 45.100 -0.119 0.000 0.969 57 G HN 1.960 nan 8.290 nan 0.000 0.504 58 S N -1.137 114.466 115.700 -0.162 0.000 2.535 58 S HA 0.257 4.729 4.470 0.004 0.000 0.214 58 S C 1.382 175.903 174.600 -0.131 0.000 0.980 58 S CA 0.290 58.369 58.200 -0.202 0.000 0.907 58 S CB 0.125 63.217 63.200 -0.179 0.000 0.790 58 S HN 0.862 nan 8.310 nan 0.000 0.510 59 G N 0.988 109.770 108.800 -0.029 0.000 2.486 59 G HA2 0.498 4.461 3.960 0.004 0.000 0.272 59 G HA3 0.498 4.461 3.960 0.004 0.000 0.272 59 G C 0.635 175.650 174.900 0.191 0.000 1.426 59 G CA -0.115 45.035 45.100 0.082 0.000 1.058 59 G HN 1.292 nan 8.290 nan 0.000 0.531 60 G N -2.578 106.352 108.800 0.216 0.000 2.888 60 G HA2 0.111 4.073 3.960 0.004 0.000 0.441 60 G HA3 0.111 4.073 3.960 0.004 0.000 0.441 60 G C -0.095 174.934 174.900 0.215 0.000 1.461 60 G CA 0.040 45.276 45.100 0.228 0.000 0.897 60 G HN 1.147 nan 8.290 nan 0.000 0.547 61 T N 3.626 118.193 114.554 0.022 0.000 2.902 61 T HA 0.699 5.051 4.350 0.004 0.000 0.283 61 T C -2.116 172.148 174.700 -0.726 0.000 1.009 61 T CA -0.548 61.406 62.100 -0.243 0.000 1.051 61 T CB 2.202 70.912 68.868 -0.264 0.000 0.999 61 T HN 0.663 nan 8.240 nan 0.000 0.474 62 P HA 0.317 nan 4.420 nan 0.000 0.288 62 P C -1.260 175.352 177.300 -1.147 0.000 1.267 62 P CA -0.547 61.697 63.100 -1.427 0.000 0.815 62 P CB 0.795 31.750 31.700 -1.241 0.000 0.989 63 H N 1.120 119.786 119.070 -0.673 0.000 2.906 63 H HA 0.314 4.873 4.556 0.004 0.000 0.324 63 H C -0.477 174.622 175.328 -0.382 0.000 0.973 63 H CA -0.291 55.371 56.048 -0.643 0.000 1.321 63 H CB 1.935 30.863 29.762 -1.389 0.000 1.535 63 H HN 0.533 nan 8.280 nan 0.000 0.518 64 E N 4.137 124.254 120.200 -0.137 0.000 2.179 64 E HA 0.422 4.774 4.350 0.004 0.000 0.275 64 E C -0.709 175.856 176.600 -0.059 0.000 0.945 64 E CA -0.746 55.600 56.400 -0.090 0.000 0.792 64 E CB 1.237 30.885 29.700 -0.087 0.000 1.125 64 E HN 0.505 nan 8.360 nan 0.000 0.397 65 I N 4.654 125.126 120.570 -0.163 0.000 2.355 65 I HA 0.240 4.413 4.170 0.004 0.000 0.288 65 I C -0.786 175.219 176.117 -0.186 0.000 0.999 65 I CA -0.952 60.136 61.300 -0.354 0.000 1.163 65 I CB 1.624 39.258 38.000 -0.610 0.000 1.316 65 I HN 0.250 nan 8.210 nan 0.000 0.454 66 V N 7.444 127.303 119.914 -0.092 0.000 2.347 66 V HA 0.338 4.460 4.120 0.004 0.000 0.280 66 V C 0.204 176.285 176.094 -0.022 0.000 1.021 66 V CA -0.584 61.695 62.300 -0.035 0.000 0.847 66 V CB 1.527 33.351 31.823 0.002 0.000 0.990 66 V HN 0.500 nan 8.190 nan 0.000 0.444 67 L N 5.792 126.996 121.223 -0.031 0.000 2.283 67 L HA 0.355 4.698 4.340 0.004 0.000 0.287 67 L C 0.748 177.594 176.870 -0.040 0.000 1.073 67 L CA -0.126 54.691 54.840 -0.037 0.000 0.822 67 L CB 0.538 42.570 42.059 -0.045 0.000 1.186 67 L HN 0.710 nan 8.230 nan 0.000 0.436 68 Q N 1.934 121.711 119.800 -0.039 0.000 2.700 68 Q HA 0.091 4.433 4.340 0.004 0.000 0.191 68 Q C -0.387 175.564 176.000 -0.082 0.000 1.134 68 Q CA -0.623 55.157 55.803 -0.038 0.000 1.193 68 Q CB 0.415 29.141 28.738 -0.019 0.000 1.250 68 Q HN 0.401 nan 8.270 nan 0.000 0.670 69 E N 0.171 120.336 120.200 -0.057 0.000 2.159 69 E HA 0.274 4.627 4.350 0.004 0.000 0.272 69 E C 0.358 176.894 176.600 -0.107 0.000 1.138 69 E CA 0.965 57.328 56.400 -0.062 0.000 0.915 69 E CB 0.020 29.710 29.700 -0.017 0.000 1.028 69 E HN 0.796 nan 8.360 nan 0.000 0.423 70 G N 2.864 111.527 108.800 -0.229 0.000 2.176 70 G HA2 -0.295 3.667 3.960 0.004 0.000 0.232 70 G HA3 -0.295 3.667 3.960 0.004 0.000 0.232 70 G C 0.166 174.729 174.900 -0.561 0.000 0.986 70 G CA -0.136 44.786 45.100 -0.296 0.000 0.643 70 G HN 0.484 nan 8.290 nan 0.000 0.522 71 E N -0.240 119.615 120.200 -0.575 0.000 2.231 71 E HA 0.685 5.037 4.350 0.004 0.000 0.277 71 E C -0.678 175.526 176.600 -0.660 0.000 0.999 71 E CA -0.746 55.413 56.400 -0.403 0.000 0.827 71 E CB 0.738 30.347 29.700 -0.152 0.000 1.101 71 E HN 0.335 nan 8.360 nan 0.000 0.393 72 Y N 1.366 121.704 120.300 0.063 0.000 2.588 72 Y HA 0.319 4.871 4.550 0.003 0.000 0.343 72 Y C -0.429 175.513 175.900 0.070 0.000 1.065 72 Y CA -1.066 57.069 58.100 0.057 0.000 1.038 72 Y CB 1.253 39.742 38.460 0.047 0.000 1.297 72 Y HN 0.329 nan 8.280 nan 0.000 0.467 73 L N 3.022 124.388 121.223 0.238 0.000 2.342 73 L HA 0.260 4.603 4.340 0.004 0.000 0.285 73 L C 0.514 177.498 176.870 0.190 0.000 1.095 73 L CA -0.469 54.487 54.840 0.193 0.000 0.843 73 L CB 0.416 42.569 42.059 0.155 0.000 1.201 73 L HN 0.654 nan 8.230 nan 0.000 0.445 74 V N -0.245 119.779 119.914 0.184 0.000 3.121 74 V HA 0.692 4.814 4.120 0.004 0.000 0.344 74 V C 0.419 176.587 176.094 0.124 0.000 1.390 74 V CA -0.012 62.371 62.300 0.139 0.000 1.177 74 V CB 0.131 32.027 31.823 0.122 0.000 1.163 74 V HN 0.745 nan 8.190 nan 0.000 0.484 75 G N 0.318 109.215 108.800 0.161 0.000 2.498 75 G HA2 0.556 4.519 3.960 0.004 0.000 0.301 75 G HA3 0.556 4.519 3.960 0.004 0.000 0.301 75 G C -1.694 173.281 174.900 0.124 0.000 1.577 75 G CA -0.466 44.700 45.100 0.110 0.000 0.868 75 G HN 0.387 nan 8.290 nan 0.000 0.599 76 M N 1.520 121.112 119.600 -0.013 0.000 2.322 76 M HA 0.763 5.245 4.480 0.004 0.000 0.286 76 M C -1.186 174.931 176.300 -0.305 0.000 1.111 76 M CA -0.587 54.583 55.300 -0.216 0.000 0.941 76 M CB 2.022 34.558 32.600 -0.107 0.000 1.671 76 M HN 1.474 nan 8.290 nan 0.000 0.470 77 A N 2.795 125.309 122.820 -0.510 0.000 2.594 77 A HA 1.054 5.377 4.320 0.004 0.000 0.291 77 A C -0.679 176.285 177.584 -1.033 0.000 1.105 77 A CA 0.009 51.584 52.037 -0.769 0.000 0.694 77 A CB 1.862 20.548 19.000 -0.524 0.000 1.291 77 A HN 1.207 nan 8.150 nan 0.000 0.410 78 G N -0.545 107.325 108.800 -1.550 0.000 2.364 78 G HA2 0.575 4.538 3.960 0.004 0.000 0.286 78 G HA3 0.575 4.538 3.960 0.004 0.000 0.286 78 G C -1.804 172.575 174.900 -0.870 0.000 1.241 78 G CA -0.417 44.048 45.100 -1.059 0.000 0.887 78 G HN 0.788 nan 8.290 nan 0.000 0.484 79 E N -1.210 118.778 120.200 -0.354 0.000 2.352 79 E HA 0.505 4.857 4.350 0.004 0.000 0.280 79 E C -1.198 175.448 176.600 0.078 0.000 0.930 79 E CA -0.904 55.434 56.400 -0.103 0.000 0.765 79 E CB 3.128 32.756 29.700 -0.121 0.000 1.219 79 E HN 0.933 nan 8.360 nan 0.000 0.434 80 V N -0.552 119.448 119.914 0.142 0.000 2.680 80 V HA 1.028 5.151 4.120 0.004 0.000 0.309 80 V C -0.769 175.373 176.094 0.079 0.000 1.052 80 V CA -0.089 62.292 62.300 0.136 0.000 0.908 80 V CB 1.208 33.143 31.823 0.186 0.000 1.001 80 V HN 0.915 nan 8.190 nan 0.000 0.431 81 A N 3.642 126.497 122.820 0.059 0.000 2.438 81 A HA 0.540 4.862 4.320 0.004 0.000 0.301 81 A C -0.921 176.696 177.584 0.055 0.000 1.101 81 A CA -0.623 51.442 52.037 0.048 0.000 0.621 81 A CB 0.838 19.855 19.000 0.028 0.000 1.350 81 A HN 1.128 nan 8.150 nan 0.000 0.496 82 N N -0.195 118.537 118.700 0.054 0.000 2.530 82 N HA 0.425 5.168 4.740 0.004 0.000 0.277 82 N C -1.761 173.801 175.510 0.088 0.000 1.168 82 N CA 0.401 53.491 53.050 0.066 0.000 0.979 82 N CB 0.865 39.380 38.487 0.047 0.000 1.141 82 N HN 0.664 nan 8.380 nan 0.000 0.459 83 Y N 3.115 123.352 120.300 -0.105 0.000 2.287 83 Y HA 0.178 4.731 4.550 0.004 0.000 0.325 83 Y C -0.674 175.126 175.900 -0.166 0.000 1.139 83 Y CA -0.424 57.509 58.100 -0.278 0.000 1.167 83 Y CB -0.093 38.152 38.460 -0.359 0.000 1.158 83 Y HN 0.722 nan 8.280 nan 0.000 0.434 84 H N 3.466 122.393 119.070 -0.239 0.000 2.692 84 H HA -0.168 4.390 4.556 0.004 0.000 0.316 84 H C 1.353 176.673 175.328 -0.013 0.000 1.176 84 H CA 1.304 57.254 56.048 -0.164 0.000 1.142 84 H CB -1.416 28.209 29.762 -0.229 0.000 1.475 84 H HN 1.298 nan 8.280 nan 0.000 0.423 85 G N -1.810 107.050 108.800 0.099 0.000 2.155 85 G HA2 -0.022 3.940 3.960 0.004 0.000 0.257 85 G HA3 -0.022 3.940 3.960 0.004 0.000 0.257 85 G C 0.298 175.265 174.900 0.111 0.000 0.983 85 G CA 0.499 45.654 45.100 0.092 0.000 0.676 85 G HN 1.458 nan 8.290 nan 0.000 0.528 86 A N -0.562 122.342 122.820 0.141 0.000 2.374 86 A HA 0.769 5.091 4.320 0.004 0.000 0.305 86 A C -0.190 177.483 177.584 0.148 0.000 1.053 86 A CA -0.239 51.895 52.037 0.160 0.000 0.726 86 A CB 2.043 21.182 19.000 0.231 0.000 1.229 86 A HN 1.161 nan 8.150 nan 0.000 0.431 87 V N 3.476 123.461 119.914 0.119 0.000 2.427 87 V HA 0.466 4.588 4.120 0.004 0.000 0.268 87 V C 0.495 176.656 176.094 0.112 0.000 1.046 87 V CA 0.312 62.672 62.300 0.101 0.000 0.970 87 V CB 0.243 32.115 31.823 0.082 0.000 1.001 87 V HN 1.213 nan 8.190 nan 0.000 0.476 88 V N 3.820 123.790 119.914 0.093 0.000 3.181 88 V HA 0.590 4.713 4.120 0.004 0.000 0.307 88 V C -0.816 175.314 176.094 0.060 0.000 1.310 88 V CA -1.233 61.123 62.300 0.094 0.000 1.067 88 V CB 2.318 34.199 31.823 0.097 0.000 1.081 88 V HN 0.396 nan 8.190 nan 0.000 0.453 89 L N 2.307 123.578 121.223 0.079 0.000 2.385 89 L HA 0.371 4.714 4.340 0.004 0.000 0.281 89 L C 1.516 178.373 176.870 -0.022 0.000 1.106 89 L CA 1.327 56.216 54.840 0.081 0.000 0.856 89 L CB 0.166 42.312 42.059 0.144 0.000 1.186 89 L HN 1.118 nan 8.230 nan 0.000 0.453 90 G N 4.348 113.120 108.800 -0.046 0.000 2.603 90 G HA2 -0.001 3.962 3.960 0.004 0.000 0.214 90 G HA3 -0.001 3.962 3.960 0.004 0.000 0.214 90 G C 0.680 175.530 174.900 -0.084 0.000 1.140 90 G CA 0.125 45.157 45.100 -0.114 0.000 0.800 90 G HN 0.510 nan 8.290 nan 0.000 0.533 91 K N -1.055 119.306 120.400 -0.066 0.000 2.532 91 K HA 0.658 4.981 4.320 0.004 0.000 0.265 91 K C -2.155 174.376 176.600 -0.115 0.000 0.948 91 K CA -0.793 55.438 56.287 -0.093 0.000 0.842 91 K CB 2.809 35.219 32.500 -0.150 0.000 1.392 91 K HN 0.034 nan 8.250 nan 0.000 0.436 92 L N 0.043 121.189 121.223 -0.129 0.000 2.592 92 L HA 0.680 5.022 4.340 0.004 0.000 0.258 92 L C -1.388 175.318 176.870 -0.273 0.000 0.926 92 L CA 0.140 54.871 54.840 -0.180 0.000 0.885 92 L CB 2.281 44.350 42.059 0.015 0.000 1.380 92 L HN 0.810 nan 8.230 nan 0.000 0.415 93 G N 2.046 110.564 108.800 -0.471 0.000 2.695 93 G HA2 0.778 4.741 3.960 0.004 0.000 0.290 93 G HA3 0.778 4.741 3.960 0.004 0.000 0.290 93 G C -1.977 172.582 174.900 -0.569 0.000 1.410 93 G CA -0.493 44.350 45.100 -0.429 0.000 0.844 93 G HN 0.387 nan 8.290 nan 0.000 0.478 94 F N -0.720 119.231 119.950 0.003 0.000 2.664 94 F HA 0.761 5.290 4.527 0.003 0.000 0.317 94 F C 0.279 176.156 175.800 0.129 0.000 1.108 94 F CA -0.710 57.336 58.000 0.076 0.000 0.957 94 F CB 2.618 41.685 39.000 0.113 0.000 1.365 94 F HN 0.446 nan 8.300 nan 0.000 0.475 95 S N -0.390 115.511 115.700 0.335 0.000 2.570 95 S HA 0.787 5.259 4.470 0.004 0.000 0.286 95 S C -0.703 174.053 174.600 0.260 0.000 1.099 95 S CA -0.859 57.497 58.200 0.260 0.000 0.913 95 S CB 2.170 65.450 63.200 0.132 0.000 1.085 95 S HN 0.751 nan 8.310 nan 0.000 0.480 96 T N -1.114 113.588 114.554 0.247 0.000 2.907 96 T HA 0.416 4.769 4.350 0.004 0.000 0.290 96 T C 0.417 175.210 174.700 0.156 0.000 1.066 96 T CA -1.000 61.223 62.100 0.204 0.000 1.012 96 T CB 0.794 69.790 68.868 0.213 0.000 1.184 96 T HN 0.532 nan 8.240 nan 0.000 0.522 97 N N 0.481 119.268 118.700 0.146 0.000 2.617 97 N HA -0.016 4.727 4.740 0.004 0.000 0.198 97 N C 0.525 176.088 175.510 0.088 0.000 1.317 97 N CA -0.013 53.108 53.050 0.119 0.000 0.892 97 N CB -0.010 38.565 38.487 0.147 0.000 1.041 97 N HN 0.438 nan 8.380 nan 0.000 0.450 98 K N 0.038 120.494 120.400 0.093 0.000 2.493 98 K HA 0.147 4.470 4.320 0.004 0.000 0.201 98 K C 0.361 176.990 176.600 0.048 0.000 1.355 98 K CA 0.578 56.905 56.287 0.067 0.000 0.953 98 K CB 1.183 33.724 32.500 0.069 0.000 1.316 98 K HN 0.466 nan 8.250 nan 0.000 0.522 99 K N -0.634 119.809 120.400 0.072 0.000 2.642 99 K HA 0.629 4.952 4.320 0.004 0.000 0.290 99 K C -1.515 175.090 176.600 0.008 0.000 1.006 99 K CA -0.808 55.468 56.287 -0.018 0.000 0.869 99 K CB 1.546 33.965 32.500 -0.135 0.000 1.499 99 K HN -0.103 nan 8.250 nan 0.000 0.403 100 A N 1.062 123.825 122.820 -0.095 0.000 2.295 100 A HA 0.716 5.038 4.320 0.004 0.000 0.318 100 A C -1.596 175.880 177.584 -0.180 0.000 1.134 100 A CA -0.542 51.480 52.037 -0.025 0.000 0.827 100 A CB 0.274 19.241 19.000 -0.054 0.000 1.136 100 A HN 0.539 nan 8.150 nan 0.000 0.493 101 Y N 0.132 120.423 120.300 -0.015 0.000 2.462 101 Y HA 0.566 5.118 4.550 0.004 0.000 0.346 101 Y C 0.954 176.615 175.900 -0.400 0.000 0.976 101 Y CA 0.323 58.396 58.100 -0.045 0.000 1.044 101 Y CB 2.044 40.605 38.460 0.168 0.000 1.230 101 Y HN 1.542 nan 8.280 nan 0.000 0.455 102 G N 2.814 111.208 108.800 -0.676 0.000 2.562 102 G HA2 -0.196 3.767 3.960 0.004 0.000 0.250 102 G HA3 -0.196 3.767 3.960 0.004 0.000 0.250 102 G C -2.458 172.080 174.900 -0.604 0.000 1.269 102 G CA -0.750 43.523 45.100 -1.379 0.000 0.919 102 G HN 0.614 nan 8.290 nan 0.000 0.574 103 P HA 0.524 nan 4.420 nan 0.000 0.272 103 P C -0.798 176.114 177.300 -0.648 0.000 1.230 103 P CA 0.072 62.806 63.100 -0.610 0.000 0.788 103 P CB 0.305 31.782 31.700 -0.372 0.000 0.949 104 F N -0.012 119.853 119.950 -0.142 0.000 2.482 104 F HA 0.644 5.173 4.527 0.004 0.000 0.331 104 F C 1.058 176.805 175.800 -0.088 0.000 1.115 104 F CA -0.046 57.846 58.000 -0.180 0.000 0.955 104 F CB 2.280 41.146 39.000 -0.223 0.000 1.136 104 F HN 0.711 nan 8.300 nan 0.000 0.452 105 G N 2.623 111.494 108.800 0.119 0.000 2.355 105 G HA2 -0.078 3.885 3.960 0.004 0.000 0.619 105 G HA3 -0.078 3.885 3.960 0.004 0.000 0.619 105 G C -1.010 173.890 174.900 -0.001 0.000 1.337 105 G CA -0.913 44.212 45.100 0.043 0.000 0.993 105 G HN 0.719 nan 8.290 nan 0.000 0.599 106 N N -1.486 117.195 118.700 -0.030 0.000 2.082 106 N HA 0.214 4.956 4.740 0.004 0.000 0.228 106 N C -0.248 175.240 175.510 -0.037 0.000 1.341 106 N CA 0.095 53.130 53.050 -0.025 0.000 0.873 106 N CB 1.421 39.910 38.487 0.002 0.000 1.137 106 N HN 0.506 nan 8.380 nan 0.000 0.505 107 T N 0.873 115.386 114.554 -0.068 0.000 2.738 107 T HA 0.404 4.757 4.350 0.004 0.000 0.298 107 T C 0.747 175.415 174.700 -0.052 0.000 0.962 107 T CA -0.592 61.475 62.100 -0.055 0.000 0.972 107 T CB 1.057 69.868 68.868 -0.095 0.000 0.928 107 T HN 0.163 nan 8.240 nan 0.000 0.474 108 G N 1.685 110.464 108.800 -0.036 0.000 2.569 108 G HA2 0.613 4.575 3.960 0.004 0.000 0.249 108 G HA3 0.613 4.575 3.960 0.004 0.000 0.249 108 G C 0.225 175.110 174.900 -0.025 0.000 1.216 108 G CA -0.034 45.042 45.100 -0.040 0.000 0.845 108 G HN 0.994 nan 8.290 nan 0.000 0.568 109 G N -1.336 107.449 108.800 -0.026 0.000 2.348 109 G HA2 0.422 4.385 3.960 0.004 0.000 0.296 109 G HA3 0.422 4.385 3.960 0.004 0.000 0.296 109 G C -0.542 174.358 174.900 0.001 0.000 1.258 109 G CA -0.361 44.738 45.100 -0.002 0.000 0.868 109 G HN 0.699 nan 8.290 nan 0.000 0.488 110 T N 3.799 118.372 114.554 0.031 0.000 2.758 110 T HA 0.351 4.703 4.350 0.004 0.000 0.281 110 T C -1.861 172.871 174.700 0.053 0.000 0.963 110 T CA 0.079 62.208 62.100 0.049 0.000 1.201 110 T CB 0.657 69.574 68.868 0.082 0.000 0.906 110 T HN 0.417 nan 8.240 nan 0.000 0.528 111 P HA 0.405 nan 4.420 nan 0.000 0.274 111 P C -0.788 176.511 177.300 -0.003 0.000 1.246 111 P CA -0.464 62.584 63.100 -0.086 0.000 0.795 111 P CB 0.584 32.211 31.700 -0.122 0.000 1.006 112 F N -1.995 117.830 119.950 -0.209 0.000 2.665 112 F HA 0.670 5.199 4.527 0.004 0.000 0.308 112 F C -1.586 173.963 175.800 -0.418 0.000 1.112 112 F CA -1.060 56.740 58.000 -0.332 0.000 0.972 112 F CB 1.190 39.837 39.000 -0.587 0.000 1.295 112 F HN 0.434 nan 8.300 nan 0.000 0.440 113 S N 2.643 118.246 115.700 -0.161 0.000 2.536 113 S HA 0.759 5.231 4.470 0.004 0.000 0.271 113 S C -1.887 172.632 174.600 -0.134 0.000 1.134 113 S CA -0.698 57.363 58.200 -0.231 0.000 0.897 113 S CB 1.877 64.961 63.200 -0.193 0.000 1.094 113 S HN 1.365 nan 8.310 nan 0.000 0.473 114 L N 2.663 123.802 121.223 -0.139 0.000 2.529 114 L HA 0.517 4.859 4.340 0.004 0.000 0.246 114 L C -2.753 174.114 176.870 -0.006 0.000 1.394 114 L CA -1.537 53.277 54.840 -0.044 0.000 0.906 114 L CB 1.187 43.219 42.059 -0.046 0.000 1.170 114 L HN 0.537 nan 8.230 nan 0.000 0.501 115 P HA 0.267 nan 4.420 nan 0.000 0.280 115 P C -0.589 176.731 177.300 0.034 0.000 1.244 115 P CA 0.003 63.108 63.100 0.009 0.000 0.784 115 P CB 1.451 33.149 31.700 -0.004 0.000 0.913 116 I N 2.575 123.171 120.570 0.044 0.000 2.371 116 I HA 0.212 4.385 4.170 0.004 0.000 0.282 116 I C 1.490 177.629 176.117 0.037 0.000 1.031 116 I CA -0.653 60.675 61.300 0.047 0.000 1.180 116 I CB 1.493 39.528 38.000 0.058 0.000 1.336 116 I HN 0.339 nan 8.210 nan 0.000 0.467 117 A N 5.213 128.050 122.820 0.029 0.000 1.969 117 A HA 0.325 4.648 4.320 0.004 0.000 0.218 117 A C 1.122 178.717 177.584 0.018 0.000 1.169 117 A CA 1.306 53.356 52.037 0.022 0.000 0.635 117 A CB 0.038 19.048 19.000 0.018 0.000 0.810 117 A HN 0.731 nan 8.150 nan 0.000 0.445 118 A N -2.032 120.796 122.820 0.014 0.000 2.437 118 A HA 0.643 4.965 4.320 0.004 0.000 0.293 118 A C 0.197 177.779 177.584 -0.004 0.000 1.038 118 A CA 0.214 52.252 52.037 0.002 0.000 0.708 118 A CB 0.339 19.338 19.000 -0.001 0.000 1.251 118 A HN 2.118 nan 8.150 nan 0.000 0.409 119 G N 1.212 109.998 108.800 -0.023 0.000 2.384 119 G HA2 0.470 4.433 3.960 0.004 0.000 0.668 119 G HA3 0.470 4.433 3.960 0.004 0.000 0.668 119 G C -0.788 174.093 174.900 -0.033 0.000 1.280 119 G CA -0.050 45.027 45.100 -0.038 0.000 0.992 119 G HN 1.880 nan 8.290 nan 0.000 0.512 120 K N -1.658 118.721 120.400 -0.035 0.000 2.548 120 K HA 0.794 5.116 4.320 0.004 0.000 0.282 120 K C -0.801 175.809 176.600 0.017 0.000 1.006 120 K CA -1.241 55.046 56.287 0.000 0.000 0.892 120 K CB 1.597 34.066 32.500 -0.053 0.000 1.499 120 K HN 0.605 nan 8.250 nan 0.000 0.433 121 I N 2.078 122.673 120.570 0.041 0.000 2.428 121 I HA 0.072 4.245 4.170 0.004 0.000 0.289 121 I C 0.682 176.772 176.117 -0.044 0.000 1.019 121 I CA -0.267 61.026 61.300 -0.012 0.000 1.351 121 I CB 1.735 39.717 38.000 -0.030 0.000 1.412 121 I HN 0.971 nan 8.210 nan 0.000 0.513 122 S N 2.566 118.222 115.700 -0.074 0.000 2.632 122 S HA 0.479 4.951 4.470 0.004 0.000 0.237 122 S C 0.311 174.806 174.600 -0.174 0.000 1.037 122 S CA -0.012 58.143 58.200 -0.075 0.000 1.009 122 S CB 0.908 64.085 63.200 -0.038 0.000 0.974 122 S HN 0.848 nan 8.310 nan 0.000 0.544 123 G N 0.126 108.772 108.800 -0.257 0.000 2.495 123 G HA2 0.583 4.545 3.960 0.004 0.000 0.294 123 G HA3 0.583 4.545 3.960 0.004 0.000 0.294 123 G C -2.047 172.665 174.900 -0.313 0.000 1.397 123 G CA -0.810 44.123 45.100 -0.279 0.000 0.790 123 G HN 0.143 nan 8.290 nan 0.000 0.486 124 F N -0.477 119.608 119.950 0.224 0.000 2.603 124 F HA 0.861 5.391 4.527 0.004 0.000 0.317 124 F C -0.159 175.808 175.800 0.278 0.000 1.066 124 F CA -0.805 57.345 58.000 0.249 0.000 0.941 124 F CB 2.504 41.621 39.000 0.195 0.000 1.291 124 F HN 0.662 nan 8.300 nan 0.000 0.472 125 F N -0.812 119.194 119.950 0.093 0.000 2.711 125 F HA 0.990 5.519 4.527 0.004 0.000 0.313 125 F C -0.302 174.954 175.800 -0.907 0.000 1.141 125 F CA -0.924 56.828 58.000 -0.413 0.000 0.941 125 F CB 1.616 40.465 39.000 -0.252 0.000 1.349 125 F HN 0.852 nan 8.300 nan 0.000 0.464 126 G N 1.031 108.980 108.800 -1.418 0.000 2.441 126 G HA2 0.437 4.399 3.960 0.004 0.000 0.222 126 G HA3 0.437 4.399 3.960 0.004 0.000 0.222 126 G C -2.068 172.344 174.900 -0.813 0.000 1.254 126 G CA -1.237 43.186 45.100 -1.128 0.000 0.959 126 G HN 0.795 nan 8.290 nan 0.000 0.474 127 R N -0.553 119.861 120.500 -0.143 0.000 2.574 127 R HA 0.616 4.959 4.340 0.004 0.000 0.288 127 R C -0.465 176.104 176.300 0.448 0.000 1.004 127 R CA -0.197 56.028 56.100 0.208 0.000 0.895 127 R CB 2.219 32.576 30.300 0.095 0.000 1.191 127 R HN 1.016 nan 8.270 nan 0.000 0.444 128 G N 0.153 109.212 108.800 0.433 0.000 2.563 128 G HA2 0.687 4.649 3.960 0.004 0.000 0.302 128 G HA3 0.687 4.649 3.960 0.004 0.000 0.302 128 G C -0.716 174.284 174.900 0.166 0.000 1.301 128 G CA -0.296 44.967 45.100 0.272 0.000 0.965 128 G HN 0.669 nan 8.290 nan 0.000 0.480 129 G N -0.303 108.560 108.800 0.105 0.000 3.508 129 G HA2 0.270 4.232 3.960 0.004 0.000 0.172 129 G HA3 0.270 4.232 3.960 0.004 0.000 0.172 129 G C 0.850 175.712 174.900 -0.063 0.000 1.231 129 G CA 0.429 45.555 45.100 0.043 0.000 1.218 129 G HN 0.695 nan 8.290 nan 0.000 0.709 130 K N -0.863 119.437 120.400 -0.167 0.000 2.217 130 K HA 0.246 4.569 4.320 0.004 0.000 0.202 130 K C -0.040 176.115 176.600 -0.741 0.000 1.051 130 K CA 0.767 56.756 56.287 -0.496 0.000 0.952 130 K CB -0.103 31.993 32.500 -0.674 0.000 0.736 130 K HN 0.263 nan 8.250 nan 0.000 0.453 131 F N -0.760 119.241 119.950 0.085 0.000 2.814 131 F HA 0.300 4.829 4.527 0.004 0.000 0.353 131 F C -0.700 175.150 175.800 0.084 0.000 1.177 131 F CA -1.455 56.586 58.000 0.068 0.000 1.036 131 F CB 0.433 39.462 39.000 0.049 0.000 1.455 131 F HN -0.351 nan 8.300 nan 0.000 0.520 132 L N 1.943 123.354 121.223 0.314 0.000 2.302 132 L HA 0.338 4.681 4.340 0.004 0.000 0.285 132 L C 0.132 177.144 176.870 0.236 0.000 1.090 132 L CA -0.110 54.880 54.840 0.249 0.000 0.866 132 L CB -0.541 41.653 42.059 0.226 0.000 1.244 132 L HN 0.443 nan 8.230 nan 0.000 0.435 133 D N 3.064 123.605 120.400 0.234 0.000 2.117 133 D HA 0.080 4.723 4.640 0.004 0.000 0.197 133 D C 0.439 176.829 176.300 0.150 0.000 0.987 133 D CA 1.606 55.718 54.000 0.186 0.000 0.829 133 D CB 0.109 41.010 40.800 0.168 0.000 0.961 133 D HN 0.566 nan 8.370 nan 0.000 0.460 134 A N -0.556 122.357 122.820 0.154 0.000 2.574 134 A HA 0.671 4.994 4.320 0.004 0.000 0.297 134 A C -1.495 176.127 177.584 0.063 0.000 1.062 134 A CA -0.626 51.458 52.037 0.078 0.000 0.686 134 A CB 1.359 20.356 19.000 -0.006 0.000 1.285 134 A HN 0.108 nan 8.150 nan 0.000 0.403 135 I N 1.041 121.619 120.570 0.013 0.000 2.686 135 I HA 0.786 4.958 4.170 0.004 0.000 0.295 135 I C -0.009 175.996 176.117 -0.186 0.000 1.114 135 I CA -0.323 60.969 61.300 -0.013 0.000 1.038 135 I CB 2.257 40.395 38.000 0.229 0.000 1.238 135 I HN 0.972 nan 8.210 nan 0.000 0.420 136 G N 5.403 113.851 108.800 -0.586 0.000 2.725 136 G HA2 0.700 4.663 3.960 0.004 0.000 0.288 136 G HA3 0.700 4.663 3.960 0.004 0.000 0.288 136 G C -1.481 173.055 174.900 -0.607 0.000 1.399 136 G CA -0.473 44.113 45.100 -0.858 0.000 0.859 136 G HN 0.760 nan 8.290 nan 0.000 0.479 137 V N -2.739 117.079 119.914 -0.159 0.000 3.102 137 V HA 0.780 4.903 4.120 0.004 0.000 0.312 137 V C -1.406 174.793 176.094 0.174 0.000 1.135 137 V CA -1.484 60.839 62.300 0.039 0.000 1.022 137 V CB 1.606 33.433 31.823 0.007 0.000 1.056 137 V HN 0.648 nan 8.190 nan 0.000 0.436 138 Y N 1.569 121.886 120.300 0.028 0.000 2.342 138 Y HA 0.774 5.327 4.550 0.004 0.000 0.334 138 Y C 0.135 176.017 175.900 -0.031 0.000 1.067 138 Y CA -0.427 57.679 58.100 0.010 0.000 1.128 138 Y CB 1.679 40.113 38.460 -0.043 0.000 1.200 138 Y HN 0.558 nan 8.280 nan 0.000 0.464 139 L N 3.513 124.805 121.223 0.116 0.000 2.333 139 L HA 0.689 5.032 4.340 0.004 0.000 0.269 139 L C -0.785 176.111 176.870 0.044 0.000 1.010 139 L CA -0.915 53.962 54.840 0.062 0.000 0.818 139 L CB 2.309 44.395 42.059 0.045 0.000 1.306 139 L HN 0.692 nan 8.230 nan 0.000 0.430 140 E N 1.303 121.508 120.200 0.007 0.000 2.388 140 E HA 0.471 4.823 4.350 0.004 0.000 0.280 140 E C -2.963 173.607 176.600 -0.050 0.000 1.019 140 E CA -1.667 54.721 56.400 -0.019 0.000 0.806 140 E CB 2.209 31.891 29.700 -0.030 0.000 1.246 140 E HN 0.183 nan 8.360 nan 0.000 0.443 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 141 P CB 0.000 31.665 31.700 -0.058 0.000 0.726