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 3bnk_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKIKINNNV FIYPMPVTLL GANVKGKANL MALGWVSRVN ANPPMLGVGV DATA SEQUENCE NKSHYTPEGI AENGSFSVNF PYSGMVKKTD YCGLVSGEKV DKSGLFEVFY DATA SEQUENCE GELKTAPMIK ECTLNLECRV VETLEFPTNY FFVGEIIAAY SEEQYLIQGK DATA SEQUENCE PDIKKMDPLL LTMPDNSYWT VGDYAGAALK TGKSLM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 E N 1.455 121.646 120.200 -0.014 0.000 2.404 3 E HA 0.280 4.597 4.350 -0.056 0.000 0.261 3 E C -0.674 175.916 176.600 -0.016 0.000 1.074 3 E CA -0.385 56.007 56.400 -0.014 0.000 0.917 3 E CB 0.365 30.058 29.700 -0.012 0.000 0.965 3 E HN 0.243 nan 8.360 nan 0.000 0.433 4 K N 2.241 122.630 120.400 -0.017 0.000 2.350 4 K HA 0.220 4.507 4.320 -0.056 0.000 0.279 4 K C 0.114 176.704 176.600 -0.017 0.000 1.027 4 K CA 0.015 56.290 56.287 -0.019 0.000 0.969 4 K CB 0.127 32.615 32.500 -0.020 0.000 0.954 4 K HN 0.459 nan 8.250 nan 0.000 0.474 5 I N -1.193 119.366 120.570 -0.018 0.000 2.509 5 I HA 0.397 4.533 4.170 -0.056 0.000 0.293 5 I C -0.307 175.802 176.117 -0.014 0.000 1.020 5 I CA -1.014 60.278 61.300 -0.014 0.000 1.088 5 I CB 1.854 39.846 38.000 -0.013 0.000 1.267 5 I HN 0.181 nan 8.210 nan 0.000 0.430 6 K N 6.429 126.822 120.400 -0.011 0.000 2.368 6 K HA 0.423 4.710 4.320 -0.056 0.000 0.282 6 K C -0.149 176.448 176.600 -0.005 0.000 1.035 6 K CA -0.334 55.946 56.287 -0.010 0.000 0.973 6 K CB 0.892 33.386 32.500 -0.010 0.000 0.957 6 K HN 0.630 nan 8.250 nan 0.000 0.474 7 I N -0.680 119.888 120.570 -0.003 0.000 3.436 7 I HA 0.351 4.487 4.170 -0.056 0.000 0.300 7 I C -0.251 175.873 176.117 0.012 0.000 1.131 7 I CA -0.904 60.400 61.300 0.007 0.000 1.001 7 I CB 1.420 39.427 38.000 0.011 0.000 1.305 7 I HN 0.541 nan 8.210 nan 0.000 0.494 8 N N 2.025 120.740 118.700 0.026 0.000 2.458 8 N HA 0.026 4.732 4.740 -0.056 0.000 0.258 8 N C 0.461 175.984 175.510 0.020 0.000 1.219 8 N CA 0.389 53.456 53.050 0.027 0.000 0.902 8 N CB 0.518 39.033 38.487 0.046 0.000 1.076 8 N HN 0.613 nan 8.380 nan 0.000 0.455 9 N N 2.053 120.753 118.700 -0.001 0.000 2.381 9 N HA -0.134 4.573 4.740 -0.056 0.000 0.182 9 N C 0.285 175.764 175.510 -0.051 0.000 1.025 9 N CA 0.318 53.352 53.050 -0.027 0.000 0.888 9 N CB -0.019 38.445 38.487 -0.039 0.000 0.965 9 N HN 0.587 nan 8.380 nan 0.000 0.438 10 N N 1.435 120.117 118.700 -0.031 0.000 2.971 10 N HA 0.046 4.753 4.740 -0.056 0.000 0.294 10 N C -1.049 174.432 175.510 -0.049 0.000 1.210 10 N CA -0.433 52.573 53.050 -0.073 0.000 1.157 10 N CB 0.154 38.641 38.487 -0.000 0.000 1.450 10 N HN -0.057 nan 8.380 nan 0.000 0.527 11 V N 0.094 119.944 119.914 -0.107 0.000 2.435 11 V HA 0.574 4.661 4.120 -0.056 0.000 0.290 11 V C -0.219 175.795 176.094 -0.134 0.000 1.030 11 V CA -0.949 61.370 62.300 0.032 0.000 0.881 11 V CB 0.542 32.420 31.823 0.091 0.000 0.983 11 V HN 0.091 nan 8.190 nan 0.000 0.445 12 F N 2.939 122.879 119.950 -0.017 0.000 2.380 12 F HA 0.608 5.094 4.527 -0.068 0.000 0.321 12 F C 0.645 176.332 175.800 -0.189 0.000 1.103 12 F CA -1.175 56.742 58.000 -0.138 0.000 1.067 12 F CB 0.794 39.709 39.000 -0.142 0.000 1.265 12 F HN 0.308 nan 8.300 nan 0.000 0.517 13 I N 1.584 122.156 120.570 0.004 0.000 2.588 13 I HA -0.063 4.074 4.170 -0.056 0.000 0.283 13 I C -0.621 175.437 176.117 -0.099 0.000 1.119 13 I CA -0.365 60.937 61.300 0.005 0.000 1.419 13 I CB -0.283 37.717 38.000 0.001 0.000 1.394 13 I HN 0.427 nan 8.210 nan 0.000 0.562 14 Y N 6.445 126.780 120.300 0.059 0.000 2.491 14 Y HA 0.376 4.847 4.550 -0.131 0.000 0.334 14 Y C -1.390 174.515 175.900 0.009 0.000 0.969 14 Y CA -1.469 56.652 58.100 0.035 0.000 1.241 14 Y CB 0.362 38.825 38.460 0.005 0.000 1.105 14 Y HN 0.494 nan 8.280 nan 0.000 0.503 15 P HA 0.487 nan 4.420 nan 0.000 0.301 15 P C -0.870 176.469 177.300 0.065 0.000 1.309 15 P CA -0.845 62.286 63.100 0.052 0.000 0.782 15 P CB 1.441 33.197 31.700 0.094 0.000 1.282 16 M N 0.603 120.252 119.600 0.083 0.000 2.444 16 M HA 0.383 4.830 4.480 -0.056 0.000 0.319 16 M C -2.107 174.292 176.300 0.164 0.000 1.183 16 M CA -1.926 53.454 55.300 0.133 0.000 1.032 16 M CB 1.687 34.389 32.600 0.170 0.000 1.569 16 M HN 0.286 nan 8.290 nan 0.000 0.468 17 P HA 0.220 nan 4.420 nan 0.000 0.276 17 P C -1.230 176.164 177.300 0.156 0.000 1.261 17 P CA -0.393 62.822 63.100 0.191 0.000 0.800 17 P CB 0.749 32.578 31.700 0.214 0.000 1.066 18 V N 0.868 120.864 119.914 0.137 0.000 2.407 18 V HA 0.415 4.502 4.120 -0.056 0.000 0.291 18 V C 0.213 176.261 176.094 -0.078 0.000 1.018 18 V CA -0.010 62.338 62.300 0.079 0.000 0.842 18 V CB 1.354 33.263 31.823 0.143 0.000 0.996 18 V HN 0.608 nan 8.190 nan 0.000 0.426 19 T N 5.691 120.155 114.554 -0.149 0.000 2.906 19 T HA 0.610 4.927 4.350 -0.056 0.000 0.295 19 T C -1.297 173.280 174.700 -0.204 0.000 1.061 19 T CA -0.472 61.432 62.100 -0.327 0.000 1.000 19 T CB 1.637 70.248 68.868 -0.429 0.000 1.103 19 T HN 0.187 nan 8.240 nan 0.000 0.486 20 L N 3.325 124.408 121.223 -0.232 0.000 2.287 20 L HA 0.526 4.833 4.340 -0.056 0.000 0.287 20 L C -0.463 176.321 176.870 -0.144 0.000 1.022 20 L CA -0.724 54.013 54.840 -0.170 0.000 0.814 20 L CB 0.949 42.880 42.059 -0.214 0.000 1.217 20 L HN 0.517 nan 8.230 nan 0.000 0.420 21 L N 3.837 125.002 121.223 -0.097 0.000 2.278 21 L HA 0.659 4.965 4.340 -0.056 0.000 0.287 21 L C 0.387 177.225 176.870 -0.054 0.000 1.072 21 L CA 0.140 54.943 54.840 -0.061 0.000 0.819 21 L CB 1.061 43.078 42.059 -0.070 0.000 1.176 21 L HN 0.631 nan 8.230 nan 0.000 0.435 22 G N 4.230 113.005 108.800 -0.040 0.000 2.372 22 G HA2 0.760 4.686 3.960 -0.056 0.000 0.323 22 G HA3 0.760 4.686 3.960 -0.056 0.000 0.323 22 G C -1.263 173.618 174.900 -0.032 0.000 1.152 22 G CA -0.027 45.036 45.100 -0.062 0.000 0.906 22 G HN 1.014 nan 8.290 nan 0.000 0.460 23 A N 2.532 125.328 122.820 -0.040 0.000 2.515 23 A HA 0.712 4.999 4.320 -0.056 0.000 0.298 23 A C -0.616 176.958 177.584 -0.016 0.000 1.059 23 A CA -0.911 51.103 52.037 -0.039 0.000 0.698 23 A CB 1.530 20.474 19.000 -0.094 0.000 1.289 23 A HN 0.542 nan 8.150 nan 0.000 0.404 24 N N 0.157 118.863 118.700 0.009 0.000 2.497 24 N HA 0.481 5.188 4.740 -0.056 0.000 0.271 24 N C -0.867 174.616 175.510 -0.045 0.000 1.142 24 N CA 0.090 53.156 53.050 0.027 0.000 0.965 24 N CB 1.326 39.848 38.487 0.057 0.000 1.077 24 N HN 0.365 nan 8.380 nan 0.000 0.462 25 V N 3.219 123.110 119.914 -0.038 0.000 2.443 25 V HA 0.283 4.369 4.120 -0.056 0.000 0.293 25 V C 0.096 176.179 176.094 -0.018 0.000 1.021 25 V CA -0.919 61.312 62.300 -0.115 0.000 0.848 25 V CB 1.196 32.835 31.823 -0.307 0.000 0.998 25 V HN 0.740 nan 8.190 nan 0.000 0.424 26 K N 3.512 123.893 120.400 -0.031 0.000 3.071 26 K HA -0.223 4.063 4.320 -0.056 0.000 0.265 26 K C 1.105 177.712 176.600 0.012 0.000 1.060 26 K CA 0.745 57.034 56.287 0.003 0.000 0.767 26 K CB -1.571 30.953 32.500 0.041 0.000 1.241 26 K HN 1.647 nan 8.250 nan 0.000 0.486 27 G N -0.090 108.709 108.800 -0.000 0.000 2.184 27 G HA2 -0.400 3.527 3.960 -0.056 0.000 0.264 27 G HA3 -0.400 3.527 3.960 -0.056 0.000 0.264 27 G C -0.029 174.889 174.900 0.030 0.000 0.975 27 G CA 0.820 45.919 45.100 -0.003 0.000 0.642 27 G HN 0.421 nan 8.290 nan 0.000 0.536 28 K N 0.565 121.000 120.400 0.058 0.000 2.292 28 K HA 0.739 5.026 4.320 -0.056 0.000 0.257 28 K C 0.597 177.261 176.600 0.107 0.000 0.940 28 K CA -0.201 56.139 56.287 0.088 0.000 0.811 28 K CB 1.265 33.817 32.500 0.088 0.000 1.120 28 K HN 0.630 nan 8.250 nan 0.000 0.428 29 A N 3.481 126.377 122.820 0.127 0.000 2.511 29 A HA 0.107 4.394 4.320 -0.056 0.000 0.242 29 A C -0.378 177.255 177.584 0.083 0.000 1.069 29 A CA 0.097 52.193 52.037 0.097 0.000 0.763 29 A CB -0.059 18.982 19.000 0.067 0.000 1.001 29 A HN 0.836 nan 8.150 nan 0.000 0.498 30 N N 0.634 119.371 118.700 0.061 0.000 2.229 30 N HA 0.709 5.416 4.740 -0.056 0.000 0.298 30 N C -1.459 174.072 175.510 0.036 0.000 1.114 30 N CA -0.468 52.628 53.050 0.077 0.000 0.776 30 N CB 1.206 39.767 38.487 0.123 0.000 1.501 30 N HN 0.501 nan 8.380 nan 0.000 0.474 31 L N 2.159 123.410 121.223 0.046 0.000 2.408 31 L HA 0.669 4.976 4.340 -0.056 0.000 0.268 31 L C -0.529 176.339 176.870 -0.005 0.000 0.986 31 L CA -0.724 54.128 54.840 0.021 0.000 0.820 31 L CB 1.828 43.932 42.059 0.074 0.000 1.303 31 L HN 0.572 nan 8.230 nan 0.000 0.411 32 M N 1.319 120.893 119.600 -0.043 0.000 2.572 32 M HA 0.924 5.370 4.480 -0.056 0.000 0.299 32 M C -0.672 175.581 176.300 -0.078 0.000 1.205 32 M CA -0.749 54.500 55.300 -0.084 0.000 0.876 32 M CB 2.144 34.663 32.600 -0.135 0.000 1.728 32 M HN 0.503 nan 8.290 nan 0.000 0.458 33 A N 2.240 125.012 122.820 -0.080 0.000 2.425 33 A HA 0.676 4.963 4.320 -0.056 0.000 0.249 33 A C -0.914 176.629 177.584 -0.069 0.000 1.084 33 A CA -0.381 51.622 52.037 -0.057 0.000 0.781 33 A CB 0.338 19.326 19.000 -0.018 0.000 1.019 33 A HN 0.912 nan 8.150 nan 0.000 0.490 34 L N 2.492 123.686 121.223 -0.048 0.000 2.528 34 L HA 0.646 4.953 4.340 -0.056 0.000 0.267 34 L C 0.587 177.478 176.870 0.035 0.000 0.961 34 L CA 0.483 55.306 54.840 -0.028 0.000 0.866 34 L CB 1.835 43.874 42.059 -0.034 0.000 1.248 34 L HN 0.690 nan 8.230 nan 0.000 0.404 35 G N 2.783 111.650 108.800 0.111 0.000 2.939 35 G HA2 0.025 3.952 3.960 -0.056 0.000 0.216 35 G HA3 0.025 3.952 3.960 -0.056 0.000 0.216 35 G C -0.480 174.697 174.900 0.462 0.000 1.125 35 G CA -0.043 45.211 45.100 0.257 0.000 0.766 35 G HN 0.511 nan 8.290 nan 0.000 0.541 36 W N 1.378 122.737 121.300 0.097 0.000 1.828 36 W HA 0.672 5.296 4.660 -0.059 0.000 0.369 36 W C -0.397 176.200 176.519 0.129 0.000 0.764 36 W CA -1.566 55.850 57.345 0.119 0.000 1.660 36 W CB -0.037 29.501 29.460 0.130 0.000 1.843 36 W HN -0.117 nan 8.180 nan 0.000 0.286 37 V N 2.014 122.105 119.914 0.294 0.000 2.760 37 V HA 0.807 4.893 4.120 -0.056 0.000 0.309 37 V C -0.885 175.330 176.094 0.202 0.000 1.077 37 V CA -0.569 61.862 62.300 0.219 0.000 0.910 37 V CB 2.213 34.121 31.823 0.142 0.000 1.008 37 V HN 0.053 nan 8.190 nan 0.000 0.424 38 S N 6.002 121.826 115.700 0.208 0.000 2.537 38 S HA 0.651 5.087 4.470 -0.056 0.000 0.270 38 S C -0.888 173.819 174.600 0.178 0.000 1.142 38 S CA -0.913 57.397 58.200 0.182 0.000 0.870 38 S CB 1.818 65.117 63.200 0.165 0.000 1.112 38 S HN 0.860 nan 8.310 nan 0.000 0.466 39 R N 2.074 122.664 120.500 0.150 0.000 2.698 39 R HA 0.237 4.543 4.340 -0.056 0.000 0.266 39 R C 0.400 176.782 176.300 0.136 0.000 1.026 39 R CA 0.111 56.290 56.100 0.132 0.000 1.102 39 R CB 0.378 30.741 30.300 0.106 0.000 0.978 39 R HN 0.576 nan 8.270 nan 0.000 0.436 40 V N 0.994 120.987 119.914 0.132 0.000 3.408 40 V HA 0.124 4.210 4.120 -0.056 0.000 0.263 40 V C 0.118 176.277 176.094 0.109 0.000 1.503 40 V CA 0.194 62.582 62.300 0.146 0.000 1.046 40 V CB 0.288 32.229 31.823 0.197 0.000 0.851 40 V HN 0.722 nan 8.190 nan 0.000 0.435 41 N N -0.737 118.017 118.700 0.091 0.000 2.371 41 N HA 0.414 5.120 4.740 -0.056 0.000 0.280 41 N C 0.491 176.036 175.510 0.059 0.000 1.084 41 N CA 0.614 53.706 53.050 0.071 0.000 0.892 41 N CB 2.471 40.999 38.487 0.069 0.000 1.653 41 N HN 0.022 nan 8.380 nan 0.000 0.480 42 A N 2.924 125.773 122.820 0.048 0.000 1.840 42 A HA -0.013 4.274 4.320 -0.056 0.000 0.214 42 A C 0.716 178.321 177.584 0.034 0.000 1.198 42 A CA 1.351 53.412 52.037 0.040 0.000 0.608 42 A CB -0.295 18.726 19.000 0.034 0.000 0.839 42 A HN 0.704 nan 8.150 nan 0.000 0.443 43 N N -0.143 118.576 118.700 0.032 0.000 2.500 43 N HA 0.425 5.132 4.740 -0.056 0.000 0.291 43 N C -3.082 172.444 175.510 0.027 0.000 1.092 43 N CA -1.662 51.404 53.050 0.026 0.000 0.890 43 N CB 1.821 40.320 38.487 0.021 0.000 1.466 43 N HN 0.106 nan 8.380 nan 0.000 0.507 44 P HA 0.341 nan 4.420 nan 0.000 0.274 44 P C -2.811 174.507 177.300 0.030 0.000 1.246 44 P CA -1.187 61.927 63.100 0.023 0.000 0.795 44 P CB -0.006 31.706 31.700 0.019 0.000 1.006 45 P HA 0.181 nan 4.420 nan 0.000 0.270 45 P C -0.599 176.726 177.300 0.042 0.000 1.242 45 P CA 0.616 63.737 63.100 0.036 0.000 0.768 45 P CB 0.280 31.997 31.700 0.028 0.000 0.820 46 M N 3.669 123.304 119.600 0.059 0.000 2.464 46 M HA 0.484 4.931 4.480 -0.056 0.000 0.308 46 M C -0.327 176.033 176.300 0.100 0.000 1.127 46 M CA -0.823 54.522 55.300 0.074 0.000 0.913 46 M CB 2.477 35.123 32.600 0.078 0.000 1.689 46 M HN 0.129 nan 8.290 nan 0.000 0.445 47 L N 0.469 121.764 121.223 0.120 0.000 2.301 47 L HA 0.977 5.283 4.340 -0.056 0.000 0.264 47 L C 0.112 177.042 176.870 0.100 0.000 1.016 47 L CA -0.908 54.016 54.840 0.141 0.000 0.821 47 L CB 2.287 44.452 42.059 0.178 0.000 1.346 47 L HN 0.810 nan 8.230 nan 0.000 0.429 48 G N 0.225 109.041 108.800 0.027 0.000 2.495 48 G HA2 0.635 4.562 3.960 -0.056 0.000 0.318 48 G HA3 0.635 4.562 3.960 -0.056 0.000 0.318 48 G C -1.575 173.113 174.900 -0.353 0.000 1.257 48 G CA -0.402 44.442 45.100 -0.428 0.000 0.962 48 G HN 0.256 nan 8.290 nan 0.000 0.483 49 V N 1.082 120.681 119.914 -0.525 0.000 2.448 49 V HA 0.697 4.783 4.120 -0.056 0.000 0.295 49 V C 0.655 176.780 176.094 0.052 0.000 1.025 49 V CA -0.507 61.699 62.300 -0.157 0.000 0.859 49 V CB 1.818 33.461 31.823 -0.301 0.000 0.988 49 V HN 0.955 nan 8.190 nan 0.000 0.431 50 G N 4.231 113.265 108.800 0.390 0.000 2.356 50 G HA2 0.553 4.480 3.960 -0.056 0.000 0.312 50 G HA3 0.553 4.480 3.960 -0.056 0.000 0.312 50 G C -0.876 174.232 174.900 0.348 0.000 1.096 50 G CA -0.207 45.239 45.100 0.577 0.000 0.950 50 G HN 0.552 nan 8.290 nan 0.000 0.428 51 V N 3.777 123.858 119.914 0.278 0.000 2.483 51 V HA 0.272 4.359 4.120 -0.056 0.000 0.297 51 V C 0.132 176.296 176.094 0.118 0.000 1.027 51 V CA -1.526 60.900 62.300 0.209 0.000 0.855 51 V CB 1.600 33.634 31.823 0.352 0.000 0.995 51 V HN 0.755 nan 8.190 nan 0.000 0.424 52 N N 3.356 121.985 118.700 -0.117 0.000 2.412 52 N HA 0.045 4.751 4.740 -0.056 0.000 0.258 52 N C 1.068 176.457 175.510 -0.201 0.000 1.236 52 N CA 0.173 53.021 53.050 -0.338 0.000 0.882 52 N CB 1.009 39.049 38.487 -0.744 0.000 1.066 52 N HN 0.617 nan 8.380 nan 0.000 0.465 53 K N 0.826 121.128 120.400 -0.163 0.000 2.281 53 K HA -0.117 4.170 4.320 -0.056 0.000 0.203 53 K C 1.668 178.275 176.600 0.012 0.000 1.046 53 K CA 1.218 57.475 56.287 -0.051 0.000 0.938 53 K CB 0.036 32.387 32.500 -0.248 0.000 0.737 53 K HN 0.584 nan 8.250 nan 0.000 0.458 54 S N 0.208 115.836 115.700 -0.120 0.000 2.607 54 S HA -0.028 4.409 4.470 -0.056 0.000 0.224 54 S C 0.490 175.149 174.600 0.098 0.000 0.969 54 S CA -0.179 57.997 58.200 -0.040 0.000 0.927 54 S CB -0.210 62.947 63.200 -0.072 0.000 0.772 54 S HN 0.142 nan 8.310 nan 0.000 0.533 55 H N -0.255 118.873 119.070 0.098 0.000 2.495 55 H HA 0.337 4.859 4.556 -0.057 0.000 0.350 55 H C 0.400 175.826 175.328 0.163 0.000 1.202 55 H CA -0.973 55.139 56.048 0.106 0.000 1.322 55 H CB 0.223 30.029 29.762 0.073 0.000 1.544 55 H HN 0.180 nan 8.280 nan 0.000 0.565 56 Y N 0.834 121.222 120.300 0.147 0.000 2.420 56 Y HA -0.117 4.399 4.550 -0.056 0.000 0.292 56 Y C 2.066 177.995 175.900 0.049 0.000 1.119 56 Y CA 1.291 59.432 58.100 0.069 0.000 1.229 56 Y CB -0.032 38.440 38.460 0.020 0.000 1.026 56 Y HN 0.555 nan 8.280 nan 0.000 0.554 57 T N 1.933 116.533 114.554 0.077 0.000 2.720 57 T HA -0.122 4.195 4.350 -0.056 0.000 0.268 57 T C -0.583 174.038 174.700 -0.132 0.000 1.037 57 T CA 1.861 63.931 62.100 -0.051 0.000 1.144 57 T CB -1.218 67.645 68.868 -0.008 0.000 0.864 57 T HN 0.265 nan 8.240 nan 0.000 0.444 58 P HA -0.062 nan 4.420 nan 0.000 0.218 58 P C 1.279 178.466 177.300 -0.187 0.000 1.148 58 P CA 1.043 64.112 63.100 -0.052 0.000 0.822 58 P CB -0.107 31.679 31.700 0.143 0.000 0.784 59 E N -0.630 119.463 120.200 -0.179 0.000 2.118 59 E HA -0.133 4.184 4.350 -0.056 0.000 0.195 59 E C 2.297 178.752 176.600 -0.241 0.000 0.992 59 E CA 1.374 57.648 56.400 -0.209 0.000 0.804 59 E CB -0.911 28.630 29.700 -0.264 0.000 0.741 59 E HN 0.299 nan 8.360 nan 0.000 0.458 60 G N 1.268 109.893 108.800 -0.292 0.000 2.394 60 G HA2 -0.181 3.746 3.960 -0.056 0.000 0.215 60 G HA3 -0.181 3.746 3.960 -0.056 0.000 0.215 60 G C 1.618 176.383 174.900 -0.225 0.000 1.165 60 G CA 0.333 45.290 45.100 -0.238 0.000 0.784 60 G HN 0.098 nan 8.290 nan 0.000 0.535 61 I N 1.467 121.835 120.570 -0.338 0.000 2.286 61 I HA -0.144 3.993 4.170 -0.056 0.000 0.248 61 I C 3.233 179.150 176.117 -0.333 0.000 1.115 61 I CA 0.899 61.926 61.300 -0.454 0.000 1.392 61 I CB -0.134 37.231 38.000 -1.058 0.000 1.065 61 I HN 0.230 nan 8.210 nan 0.000 0.418 62 A N 0.739 123.400 122.820 -0.265 0.000 1.930 62 A HA -0.203 4.084 4.320 -0.056 0.000 0.217 62 A C 2.180 179.713 177.584 -0.084 0.000 1.175 62 A CA 1.602 53.572 52.037 -0.112 0.000 0.627 62 A CB -0.491 18.447 19.000 -0.103 0.000 0.815 62 A HN 0.483 nan 8.150 nan 0.000 0.443 63 E N -0.095 120.043 120.200 -0.104 0.000 2.047 63 E HA -0.114 4.203 4.350 -0.056 0.000 0.191 63 E C 1.388 177.951 176.600 -0.061 0.000 0.987 63 E CA 1.176 57.532 56.400 -0.075 0.000 0.799 63 E CB -0.168 29.483 29.700 -0.082 0.000 0.752 63 E HN 0.567 nan 8.360 nan 0.000 0.449 64 N N -0.303 118.352 118.700 -0.075 0.000 2.356 64 N HA 0.003 4.710 4.740 -0.056 0.000 0.178 64 N C 0.872 176.356 175.510 -0.043 0.000 1.075 64 N CA 0.800 53.817 53.050 -0.056 0.000 0.889 64 N CB 1.090 39.544 38.487 -0.054 0.000 0.999 64 N HN 0.232 nan 8.380 nan 0.000 0.464 65 G N 1.827 110.601 108.800 -0.045 0.000 2.283 65 G HA2 -0.268 3.659 3.960 -0.056 0.000 0.280 65 G HA3 -0.268 3.659 3.960 -0.056 0.000 0.280 65 G C -0.041 174.851 174.900 -0.014 0.000 1.029 65 G CA 1.071 46.163 45.100 -0.012 0.000 0.840 65 G HN 0.575 nan 8.290 nan 0.000 0.505 66 S N -1.334 114.351 115.700 -0.025 0.000 2.588 66 S HA 0.938 5.374 4.470 -0.056 0.000 0.269 66 S C -0.753 173.859 174.600 0.020 0.000 1.157 66 S CA -0.196 57.966 58.200 -0.063 0.000 0.824 66 S CB 2.615 65.764 63.200 -0.084 0.000 1.126 66 S HN 1.850 nan 8.310 nan 0.000 0.464 67 F N -1.326 118.543 119.950 -0.135 0.000 2.770 67 F HA 0.836 5.330 4.527 -0.056 0.000 0.313 67 F C -0.963 174.768 175.800 -0.115 0.000 1.154 67 F CA -0.461 57.448 58.000 -0.153 0.000 0.923 67 F CB 0.860 39.734 39.000 -0.210 0.000 1.301 67 F HN 0.957 nan 8.300 nan 0.000 0.449 68 S N 0.682 116.410 115.700 0.047 0.000 2.566 68 S HA 0.887 5.324 4.470 -0.056 0.000 0.298 68 S C -1.597 173.062 174.600 0.098 0.000 1.083 68 S CA -0.729 57.445 58.200 -0.043 0.000 0.978 68 S CB 1.806 64.915 63.200 -0.151 0.000 1.073 68 S HN 0.881 nan 8.310 nan 0.000 0.491 69 V N 3.167 123.114 119.914 0.056 0.000 2.409 69 V HA 0.506 4.593 4.120 -0.056 0.000 0.291 69 V C -0.675 175.386 176.094 -0.056 0.000 1.020 69 V CA -0.723 61.583 62.300 0.010 0.000 0.848 69 V CB 1.133 32.997 31.823 0.069 0.000 0.990 69 V HN 0.945 nan 8.190 nan 0.000 0.430 70 N N 4.197 122.794 118.700 -0.171 0.000 2.314 70 N HA 0.523 5.230 4.740 -0.056 0.000 0.294 70 N C -1.454 173.913 175.510 -0.238 0.000 1.029 70 N CA -0.414 52.562 53.050 -0.123 0.000 0.845 70 N CB 2.546 40.939 38.487 -0.157 0.000 1.321 70 N HN 0.419 nan 8.380 nan 0.000 0.481 71 F N 2.870 122.782 119.950 -0.063 0.000 2.334 71 F HA 0.328 4.819 4.527 -0.061 0.000 0.367 71 F C -1.681 174.054 175.800 -0.108 0.000 1.115 71 F CA -1.774 56.187 58.000 -0.065 0.000 1.116 71 F CB 1.220 40.194 39.000 -0.042 0.000 1.230 71 F HN 0.196 nan 8.300 nan 0.000 0.484 72 P HA 0.059 nan 4.420 nan 0.000 0.274 72 P C -1.026 176.244 177.300 -0.049 0.000 1.237 72 P CA -0.137 62.877 63.100 -0.144 0.000 0.793 72 P CB 0.721 32.276 31.700 -0.241 0.000 0.977 73 Y N -1.400 118.880 120.300 -0.033 0.000 2.458 73 Y HA 0.396 4.912 4.550 -0.057 0.000 0.322 73 Y C 1.828 177.721 175.900 -0.011 0.000 1.259 73 Y CA -0.655 57.436 58.100 -0.016 0.000 1.302 73 Y CB -0.437 38.020 38.460 -0.005 0.000 1.314 73 Y HN 0.409 nan 8.280 nan 0.000 0.509 74 S N -0.081 115.724 115.700 0.175 0.000 2.400 74 S HA -0.153 4.284 4.470 -0.056 0.000 0.232 74 S C 1.851 176.443 174.600 -0.014 0.000 1.025 74 S CA 0.985 59.211 58.200 0.043 0.000 0.993 74 S CB -1.443 61.813 63.200 0.092 0.000 0.808 74 S HN 1.054 nan 8.310 nan 0.000 0.478 75 G N 0.819 109.695 108.800 0.126 0.000 2.535 75 G HA2 0.030 3.956 3.960 -0.056 0.000 0.218 75 G HA3 0.030 3.956 3.960 -0.056 0.000 0.218 75 G C 1.203 176.031 174.900 -0.119 0.000 1.122 75 G CA 0.514 45.666 45.100 0.086 0.000 0.769 75 G HN 0.595 nan 8.290 nan 0.000 0.549 76 M N 1.180 120.558 119.600 -0.371 0.000 2.453 76 M HA 0.109 4.556 4.480 -0.056 0.000 0.239 76 M C 2.297 178.471 176.300 -0.210 0.000 1.151 76 M CA -0.186 54.921 55.300 -0.323 0.000 0.989 76 M CB 0.623 32.913 32.600 -0.516 0.000 1.548 76 M HN 0.163 nan 8.290 nan 0.000 0.479 77 V N -1.257 118.516 119.914 -0.235 0.000 2.380 77 V HA -0.282 3.805 4.120 -0.056 0.000 0.251 77 V C 2.153 178.124 176.094 -0.204 0.000 1.063 77 V CA 2.044 64.142 62.300 -0.336 0.000 1.055 77 V CB -0.941 30.646 31.823 -0.394 0.000 0.657 77 V HN 0.512 nan 8.190 nan 0.000 0.455 78 K N 0.580 120.919 120.400 -0.102 0.000 2.001 78 K HA -0.159 4.127 4.320 -0.056 0.000 0.208 78 K C 2.380 178.988 176.600 0.014 0.000 1.048 78 K CA 1.753 58.017 56.287 -0.037 0.000 0.932 78 K CB -0.194 32.278 32.500 -0.046 0.000 0.715 78 K HN 0.486 nan 8.250 nan 0.000 0.437 79 K N -0.214 120.191 120.400 0.009 0.000 2.097 79 K HA -0.079 4.208 4.320 -0.056 0.000 0.206 79 K C 2.053 178.785 176.600 0.220 0.000 1.049 79 K CA 1.800 58.130 56.287 0.071 0.000 0.933 79 K CB -0.065 32.424 32.500 -0.019 0.000 0.717 79 K HN 0.205 nan 8.250 nan 0.000 0.442 80 T N 0.981 115.621 114.554 0.145 0.000 2.684 80 T HA -0.184 4.133 4.350 -0.056 0.000 0.267 80 T C 1.463 176.216 174.700 0.088 0.000 1.036 80 T CA 1.867 64.016 62.100 0.083 0.000 1.148 80 T CB -0.338 68.480 68.868 -0.083 0.000 0.863 80 T HN 0.271 nan 8.240 nan 0.000 0.436 81 D N -0.340 120.113 120.400 0.089 0.000 2.144 81 D HA -0.102 4.505 4.640 -0.056 0.000 0.199 81 D C 1.774 178.150 176.300 0.125 0.000 0.984 81 D CA 0.653 54.749 54.000 0.160 0.000 0.834 81 D CB -0.247 40.682 40.800 0.215 0.000 0.955 81 D HN 0.377 nan 8.370 nan 0.000 0.465 82 Y N 0.725 121.030 120.300 0.008 0.000 2.114 82 Y HA -0.319 4.197 4.550 -0.057 0.000 0.282 82 Y C 2.293 178.183 175.900 -0.016 0.000 1.165 82 Y CA 1.471 59.561 58.100 -0.017 0.000 1.148 82 Y CB -0.707 37.726 38.460 -0.044 0.000 0.972 82 Y HN 0.117 nan 8.280 nan 0.000 0.504 83 C N 0.057 119.356 119.300 -0.001 0.000 2.419 83 C HA -0.073 4.354 4.460 -0.056 0.000 0.283 83 C C 2.651 177.565 174.990 -0.126 0.000 1.373 83 C CA 1.281 60.254 59.018 -0.075 0.000 1.781 83 C CB -1.790 26.002 27.740 0.086 0.000 1.886 83 C HN 0.786 nan 8.230 nan 0.000 0.520 84 G N -1.119 107.629 108.800 -0.087 0.000 3.141 84 G HA2 0.275 4.202 3.960 -0.056 0.000 0.218 84 G HA3 0.275 4.202 3.960 -0.056 0.000 0.218 84 G C 1.190 176.005 174.900 -0.141 0.000 1.170 84 G CA 0.172 45.206 45.100 -0.110 0.000 0.769 84 G HN 0.515 nan 8.290 nan 0.000 0.546 85 L N -0.805 120.309 121.223 -0.181 0.000 2.694 85 L HA 0.327 4.634 4.340 -0.056 0.000 0.228 85 L C 0.468 177.204 176.870 -0.223 0.000 1.048 85 L CA 0.206 54.947 54.840 -0.166 0.000 0.887 85 L CB 0.769 42.762 42.059 -0.109 0.000 1.265 85 L HN -0.097 nan 8.230 nan 0.000 0.492 86 V N -0.104 119.592 119.914 -0.364 0.000 2.539 86 V HA 0.311 4.398 4.120 -0.056 0.000 0.292 86 V C 0.043 175.969 176.094 -0.279 0.000 1.045 86 V CA -0.330 61.753 62.300 -0.361 0.000 0.945 86 V CB 1.808 33.255 31.823 -0.626 0.000 0.993 86 V HN 0.144 nan 8.190 nan 0.000 0.464 87 S N 2.773 118.350 115.700 -0.204 0.000 2.525 87 S HA 0.480 4.916 4.470 -0.056 0.000 0.290 87 S C 1.263 175.739 174.600 -0.206 0.000 1.152 87 S CA 0.033 58.134 58.200 -0.165 0.000 1.072 87 S CB 1.506 64.643 63.200 -0.105 0.000 1.027 87 S HN 1.009 nan 8.310 nan 0.000 0.500 88 G N 2.317 111.010 108.800 -0.178 0.000 2.535 88 G HA2 -0.152 3.775 3.960 -0.056 0.000 0.218 88 G HA3 -0.152 3.775 3.960 -0.056 0.000 0.218 88 G C 1.076 175.445 174.900 -0.885 0.000 1.122 88 G CA 0.726 45.653 45.100 -0.289 0.000 0.769 88 G HN 0.870 nan 8.290 nan 0.000 0.549 89 E N 0.488 120.104 120.200 -0.973 0.000 2.085 89 E HA -0.163 4.153 4.350 -0.056 0.000 0.194 89 E C 2.015 178.363 176.600 -0.420 0.000 0.994 89 E CA 1.194 57.091 56.400 -0.838 0.000 0.801 89 E CB -0.015 29.480 29.700 -0.341 0.000 0.743 89 E HN 0.454 nan 8.360 nan 0.000 0.453 90 K N -0.762 119.469 120.400 -0.282 0.000 2.424 90 K HA 0.182 4.469 4.320 -0.056 0.000 0.198 90 K C -0.132 176.389 176.600 -0.132 0.000 1.190 90 K CA 0.106 56.294 56.287 -0.165 0.000 0.935 90 K CB 1.850 34.281 32.500 -0.114 0.000 1.087 90 K HN -0.088 nan 8.250 nan 0.000 0.524 91 V N 3.209 123.036 119.914 -0.146 0.000 2.407 91 V HA 0.112 4.198 4.120 -0.056 0.000 0.291 91 V C -0.856 175.189 176.094 -0.081 0.000 1.018 91 V CA -1.148 61.099 62.300 -0.088 0.000 0.842 91 V CB 1.558 33.337 31.823 -0.074 0.000 0.996 91 V HN 0.114 nan 8.190 nan 0.000 0.426 92 D N 4.122 124.497 120.400 -0.041 0.000 2.417 92 D HA 0.122 4.728 4.640 -0.056 0.000 0.250 92 D C 0.636 176.946 176.300 0.017 0.000 1.166 92 D CA 0.405 54.398 54.000 -0.012 0.000 0.881 92 D CB 1.043 41.843 40.800 0.001 0.000 1.164 92 D HN 0.528 nan 8.370 nan 0.000 0.467 93 K N 1.390 121.808 120.400 0.030 0.000 2.387 93 K HA 0.030 4.316 4.320 -0.056 0.000 0.203 93 K C 1.693 178.333 176.600 0.067 0.000 1.030 93 K CA 0.049 56.367 56.287 0.053 0.000 1.099 93 K CB 0.429 32.958 32.500 0.048 0.000 0.863 93 K HN 0.419 nan 8.250 nan 0.000 0.529 94 S N -0.271 115.467 115.700 0.062 0.000 2.419 94 S HA -0.093 4.344 4.470 -0.056 0.000 0.233 94 S C 1.834 176.472 174.600 0.064 0.000 1.016 94 S CA 1.126 59.370 58.200 0.073 0.000 0.974 94 S CB -0.143 63.102 63.200 0.074 0.000 0.786 94 S HN 0.323 nan 8.310 nan 0.000 0.492 95 G N 0.401 109.220 108.800 0.031 0.000 2.986 95 G HA2 0.302 4.229 3.960 -0.056 0.000 0.213 95 G HA3 0.302 4.229 3.960 -0.056 0.000 0.213 95 G C 1.119 175.988 174.900 -0.052 0.000 1.156 95 G CA -0.149 44.955 45.100 0.007 0.000 0.763 95 G HN 0.421 nan 8.290 nan 0.000 0.547 96 L N -0.641 120.515 121.223 -0.112 0.000 2.042 96 L HA 0.128 4.435 4.340 -0.056 0.000 0.210 96 L C 0.467 176.999 176.870 -0.564 0.000 1.076 96 L CA 1.175 55.788 54.840 -0.378 0.000 0.749 96 L CB -0.105 41.666 42.059 -0.480 0.000 0.893 96 L HN 0.152 nan 8.230 nan 0.000 0.432 97 F N -1.455 118.502 119.950 0.013 0.000 2.631 97 F HA 0.311 4.804 4.527 -0.056 0.000 0.328 97 F C 0.299 176.112 175.800 0.021 0.000 1.067 97 F CA -1.038 56.969 58.000 0.013 0.000 0.969 97 F CB 0.991 39.994 39.000 0.004 0.000 1.332 97 F HN -0.274 nan 8.300 nan 0.000 0.490 98 E N 1.183 121.536 120.200 0.255 0.000 2.257 98 E HA 0.321 4.638 4.350 -0.056 0.000 0.278 98 E C -1.107 175.592 176.600 0.165 0.000 1.049 98 E CA -0.310 56.192 56.400 0.169 0.000 0.876 98 E CB 1.354 31.139 29.700 0.143 0.000 1.035 98 E HN 0.196 nan 8.360 nan 0.000 0.419 99 V N 5.426 125.409 119.914 0.115 0.000 2.427 99 V HA 0.391 4.478 4.120 -0.056 0.000 0.286 99 V C -0.323 175.809 176.094 0.063 0.000 1.034 99 V CA -0.557 61.750 62.300 0.012 0.000 0.893 99 V CB 0.357 32.148 31.823 -0.054 0.000 0.982 99 V HN 0.496 nan 8.190 nan 0.000 0.452 100 F N 3.950 123.775 119.950 -0.208 0.000 2.577 100 F HA 0.850 5.343 4.527 -0.056 0.000 0.318 100 F C -1.349 174.233 175.800 -0.363 0.000 1.065 100 F CA -1.196 56.695 58.000 -0.182 0.000 0.929 100 F CB 1.358 40.273 39.000 -0.141 0.000 1.237 100 F HN 0.350 nan 8.300 nan 0.000 0.468 101 Y N 1.066 121.304 120.300 -0.103 0.000 2.567 101 Y HA 0.768 5.285 4.550 -0.055 0.000 0.333 101 Y C 0.718 176.568 175.900 -0.082 0.000 1.106 101 Y CA -0.436 57.552 58.100 -0.187 0.000 1.157 101 Y CB 1.999 40.412 38.460 -0.079 0.000 1.277 101 Y HN 0.963 nan 8.280 nan 0.000 0.490 102 G N -0.146 108.706 108.800 0.085 0.000 3.119 102 G HA2 0.249 4.176 3.960 -0.056 0.000 0.206 102 G HA3 0.249 4.176 3.960 -0.056 0.000 0.206 102 G C 0.091 175.080 174.900 0.149 0.000 1.313 102 G CA -0.638 44.549 45.100 0.146 0.000 1.010 102 G HN 0.678 nan 8.290 nan 0.000 0.578 103 E N -0.557 119.737 120.200 0.157 0.000 2.136 103 E HA -0.184 4.132 4.350 -0.056 0.000 0.202 103 E C 2.425 179.060 176.600 0.058 0.000 1.019 103 E CA 1.192 57.651 56.400 0.098 0.000 0.819 103 E CB -0.219 29.531 29.700 0.085 0.000 0.739 103 E HN 0.328 nan 8.360 nan 0.000 0.458 104 L N 0.201 121.454 121.223 0.050 0.000 2.217 104 L HA -0.085 4.222 4.340 -0.056 0.000 0.211 104 L C 0.989 177.869 176.870 0.016 0.000 1.107 104 L CA 0.743 55.595 54.840 0.020 0.000 0.783 104 L CB -0.349 41.709 42.059 -0.001 0.000 0.919 104 L HN 0.118 nan 8.230 nan 0.000 0.442 105 K N -1.734 118.695 120.400 0.049 0.000 3.529 105 K HA -0.289 3.998 4.320 -0.056 0.000 0.313 105 K C 1.237 177.782 176.600 -0.092 0.000 1.316 105 K CA 1.364 57.639 56.287 -0.020 0.000 0.988 105 K CB -2.055 30.394 32.500 -0.085 0.000 1.252 105 K HN 0.420 nan 8.250 nan 0.000 0.438 106 T N -1.262 113.326 114.554 0.057 0.000 2.959 106 T HA 0.368 4.685 4.350 -0.056 0.000 0.254 106 T C 0.044 174.847 174.700 0.173 0.000 1.003 106 T CA 0.536 62.666 62.100 0.049 0.000 0.950 106 T CB 0.325 69.187 68.868 -0.009 0.000 1.090 106 T HN 0.366 nan 8.240 nan 0.000 0.503 107 A N 3.970 126.889 122.820 0.166 0.000 2.277 107 A HA 0.696 4.983 4.320 -0.056 0.000 0.318 107 A C -2.815 174.653 177.584 -0.193 0.000 1.339 107 A CA -1.781 50.261 52.037 0.009 0.000 0.875 107 A CB 0.755 19.701 19.000 -0.090 0.000 1.158 107 A HN 0.293 nan 8.150 nan 0.000 0.514 108 P HA 0.300 nan 4.420 nan 0.000 0.276 108 P C -0.591 176.334 177.300 -0.625 0.000 1.235 108 P CA 0.238 62.831 63.100 -0.845 0.000 0.772 108 P CB 0.892 32.287 31.700 -0.507 0.000 0.871 109 M N 2.940 122.019 119.600 -0.868 0.000 2.664 109 M HA 0.475 4.922 4.480 -0.056 0.000 0.314 109 M C 0.138 176.113 176.300 -0.541 0.000 1.200 109 M CA -0.988 53.844 55.300 -0.780 0.000 0.916 109 M CB 2.045 33.916 32.600 -1.215 0.000 1.717 109 M HN 0.154 nan 8.290 nan 0.000 0.470 110 I N 1.541 121.958 120.570 -0.254 0.000 2.307 110 I HA 0.199 4.335 4.170 -0.056 0.000 0.289 110 I C 0.986 177.188 176.117 0.141 0.000 1.021 110 I CA -0.375 60.866 61.300 -0.099 0.000 1.224 110 I CB 1.063 38.859 38.000 -0.340 0.000 1.376 110 I HN 0.748 nan 8.210 nan 0.000 0.470 111 K N 3.605 124.166 120.400 0.269 0.000 2.074 111 K HA -0.226 4.061 4.320 -0.056 0.000 0.209 111 K C 1.348 178.043 176.600 0.158 0.000 1.048 111 K CA 1.881 58.299 56.287 0.218 0.000 0.926 111 K CB 0.126 32.714 32.500 0.145 0.000 0.713 111 K HN 0.568 nan 8.250 nan 0.000 0.444 112 E N -0.095 120.190 120.200 0.142 0.000 2.204 112 E HA -0.070 4.246 4.350 -0.056 0.000 0.194 112 E C 0.630 177.343 176.600 0.189 0.000 0.989 112 E CA 0.318 56.833 56.400 0.192 0.000 0.824 112 E CB -0.035 29.791 29.700 0.210 0.000 0.756 112 E HN 0.203 nan 8.360 nan 0.000 0.477 113 C N 0.592 119.921 119.300 0.048 0.000 2.700 113 C HA 0.032 4.459 4.460 -0.056 0.000 0.397 113 C C 2.092 177.122 174.990 0.066 0.000 1.301 113 C CA -0.030 59.003 59.018 0.026 0.000 2.219 113 C CB 0.795 28.504 27.740 -0.053 0.000 2.699 113 C HN 0.417 nan 8.230 nan 0.000 0.669 114 T N 1.113 115.634 114.554 -0.054 0.000 2.942 114 T HA 0.007 4.324 4.350 -0.056 0.000 0.265 114 T C 0.086 174.690 174.700 -0.161 0.000 1.062 114 T CA 0.977 62.810 62.100 -0.444 0.000 1.139 114 T CB -0.113 68.377 68.868 -0.631 0.000 0.883 114 T HN 0.524 nan 8.240 nan 0.000 0.468 115 L N 1.499 122.754 121.223 0.053 0.000 2.493 115 L HA 0.519 4.826 4.340 -0.056 0.000 0.265 115 L C -2.157 174.879 176.870 0.275 0.000 0.954 115 L CA -0.814 54.112 54.840 0.144 0.000 0.844 115 L CB 1.883 43.941 42.059 -0.002 0.000 1.302 115 L HN -0.105 nan 8.230 nan 0.000 0.405 116 N N 5.392 124.261 118.700 0.282 0.000 2.354 116 N HA 0.730 5.437 4.740 -0.056 0.000 0.287 116 N C -1.549 174.118 175.510 0.262 0.000 1.016 116 N CA -0.504 52.695 53.050 0.248 0.000 0.871 116 N CB 2.054 40.687 38.487 0.243 0.000 1.299 116 N HN 0.512 nan 8.380 nan 0.000 0.482 117 L N 1.026 122.353 121.223 0.173 0.000 2.298 117 L HA 0.439 4.746 4.340 -0.056 0.000 0.284 117 L C 0.025 176.905 176.870 0.017 0.000 1.013 117 L CA -0.620 54.294 54.840 0.123 0.000 0.824 117 L CB 1.445 43.586 42.059 0.137 0.000 1.221 117 L HN 0.550 nan 8.230 nan 0.000 0.418 118 E N 2.982 123.198 120.200 0.027 0.000 2.115 118 E HA 0.377 4.694 4.350 -0.056 0.000 0.282 118 E C -1.404 175.094 176.600 -0.170 0.000 0.987 118 E CA -0.525 55.834 56.400 -0.068 0.000 0.797 118 E CB 1.125 30.858 29.700 0.054 0.000 1.086 118 E HN 0.628 nan 8.360 nan 0.000 0.397 119 C N 4.872 123.938 119.300 -0.389 0.000 2.408 119 C HA 0.473 4.900 4.460 -0.056 0.000 0.321 119 C C -0.019 174.674 174.990 -0.495 0.000 1.245 119 C CA -0.892 57.795 59.018 -0.551 0.000 1.523 119 C CB 0.997 28.081 27.740 -1.093 0.000 2.178 119 C HN 0.733 nan 8.230 nan 0.000 0.488 120 R N 2.274 122.612 120.500 -0.269 0.000 2.229 120 R HA 0.496 4.802 4.340 -0.056 0.000 0.328 120 R C -0.800 175.452 176.300 -0.080 0.000 1.009 120 R CA -0.223 55.790 56.100 -0.145 0.000 0.864 120 R CB 0.871 31.128 30.300 -0.072 0.000 1.085 120 R HN 0.685 nan 8.270 nan 0.000 0.453 121 V N 5.805 125.715 119.914 -0.005 0.000 2.529 121 V HA -0.038 4.049 4.120 -0.056 0.000 0.292 121 V C 1.130 177.275 176.094 0.087 0.000 1.028 121 V CA 0.239 62.614 62.300 0.125 0.000 1.074 121 V CB 1.402 33.336 31.823 0.185 0.000 0.958 121 V HN 0.703 nan 8.190 nan 0.000 0.481 122 V N 3.457 123.433 119.914 0.104 0.000 2.908 122 V HA 0.238 4.325 4.120 -0.056 0.000 0.240 122 V C 0.624 176.771 176.094 0.089 0.000 1.117 122 V CA 0.685 63.032 62.300 0.077 0.000 1.133 122 V CB 0.451 32.316 31.823 0.069 0.000 0.857 122 V HN 0.933 nan 8.190 nan 0.000 0.478 123 E N -0.649 119.621 120.200 0.117 0.000 2.321 123 E HA 0.411 4.727 4.350 -0.056 0.000 0.278 123 E C -1.497 175.182 176.600 0.132 0.000 0.902 123 E CA -0.303 56.163 56.400 0.110 0.000 0.758 123 E CB 2.294 32.054 29.700 0.100 0.000 1.213 123 E HN 0.176 nan 8.360 nan 0.000 0.426 124 T N 4.155 118.773 114.554 0.105 0.000 2.786 124 T HA 0.470 4.787 4.350 -0.056 0.000 0.283 124 T C -0.469 174.233 174.700 0.002 0.000 0.992 124 T CA -0.454 61.682 62.100 0.060 0.000 0.954 124 T CB 0.352 69.279 68.868 0.098 0.000 0.934 124 T HN 0.288 nan 8.240 nan 0.000 0.440 125 L N 2.541 123.758 121.223 -0.010 0.000 2.322 125 L HA 0.714 5.021 4.340 -0.056 0.000 0.269 125 L C 0.157 176.938 176.870 -0.149 0.000 1.012 125 L CA -0.945 53.847 54.840 -0.081 0.000 0.815 125 L CB 1.721 43.782 42.059 0.002 0.000 1.295 125 L HN 0.567 nan 8.230 nan 0.000 0.438 126 E N 0.900 120.876 120.200 -0.373 0.000 2.234 126 E HA 0.600 4.916 4.350 -0.056 0.000 0.266 126 E C -1.735 174.483 176.600 -0.635 0.000 0.877 126 E CA -0.427 55.780 56.400 -0.322 0.000 0.758 126 E CB 1.335 30.929 29.700 -0.177 0.000 1.170 126 E HN 0.319 nan 8.360 nan 0.000 0.415 127 F N 3.189 123.064 119.950 -0.125 0.000 2.618 127 F HA 0.431 4.927 4.527 -0.051 0.000 0.332 127 F C -1.584 174.130 175.800 -0.142 0.000 1.061 127 F CA -2.164 55.770 58.000 -0.111 0.000 0.974 127 F CB 1.348 40.291 39.000 -0.096 0.000 1.310 127 F HN 0.426 nan 8.300 nan 0.000 0.491 128 P HA -0.146 nan 4.420 nan 0.000 0.217 128 P C 0.877 178.144 177.300 -0.055 0.000 1.148 128 P CA 2.172 65.265 63.100 -0.011 0.000 0.828 128 P CB -0.008 31.697 31.700 0.007 0.000 0.783 129 T N -8.034 106.497 114.554 -0.039 0.000 3.004 129 T HA 0.263 4.580 4.350 -0.056 0.000 0.266 129 T C 0.330 174.956 174.700 -0.124 0.000 0.986 129 T CA -0.345 61.708 62.100 -0.079 0.000 0.902 129 T CB -0.225 68.622 68.868 -0.036 0.000 1.118 129 T HN -0.047 nan 8.240 nan 0.000 0.522 130 N N 0.308 118.952 118.700 -0.093 0.000 2.264 130 N HA 0.534 5.241 4.740 -0.056 0.000 0.288 130 N C -1.745 173.697 175.510 -0.113 0.000 1.094 130 N CA -0.731 52.283 53.050 -0.059 0.000 0.817 130 N CB 1.359 39.940 38.487 0.158 0.000 1.604 130 N HN 0.158 nan 8.380 nan 0.000 0.473 131 Y N 0.423 120.716 120.300 -0.012 0.000 2.326 131 Y HA 0.358 4.875 4.550 -0.056 0.000 0.333 131 Y C -0.206 175.661 175.900 -0.055 0.000 1.240 131 Y CA -0.130 57.840 58.100 -0.217 0.000 1.365 131 Y CB 0.599 38.634 38.460 -0.708 0.000 1.289 131 Y HN 0.452 nan 8.280 nan 0.000 0.548 132 F N 3.643 123.539 119.950 -0.089 0.000 2.532 132 F HA 0.459 4.951 4.527 -0.058 0.000 0.365 132 F C -1.610 174.125 175.800 -0.107 0.000 1.112 132 F CA -1.696 56.313 58.000 0.015 0.000 1.082 132 F CB -0.060 39.104 39.000 0.274 0.000 1.319 132 F HN 0.254 nan 8.300 nan 0.000 0.457 133 F N 5.194 125.004 119.950 -0.233 0.000 2.424 133 F HA 0.439 4.932 4.527 -0.057 0.000 0.356 133 F C 0.051 175.663 175.800 -0.314 0.000 1.110 133 F CA -0.817 57.046 58.000 -0.227 0.000 1.161 133 F CB 0.830 39.652 39.000 -0.297 0.000 1.115 133 F HN -0.019 nan 8.300 nan 0.000 0.507 134 V N 3.389 123.334 119.914 0.051 0.000 2.370 134 V HA 0.676 4.763 4.120 -0.056 0.000 0.279 134 V C 0.416 176.640 176.094 0.216 0.000 1.029 134 V CA -0.575 61.766 62.300 0.067 0.000 0.870 134 V CB 1.056 32.927 31.823 0.080 0.000 0.984 134 V HN 0.904 nan 8.190 nan 0.000 0.451 135 G N 3.083 112.042 108.800 0.266 0.000 2.482 135 G HA2 0.606 4.533 3.960 -0.056 0.000 0.317 135 G HA3 0.606 4.533 3.960 -0.056 0.000 0.317 135 G C -1.037 173.889 174.900 0.044 0.000 1.241 135 G CA -0.507 44.683 45.100 0.150 0.000 0.967 135 G HN 0.667 nan 8.290 nan 0.000 0.482 136 E N 1.455 121.646 120.200 -0.016 0.000 2.200 136 E HA 0.277 4.594 4.350 -0.056 0.000 0.283 136 E C -0.019 176.544 176.600 -0.061 0.000 1.015 136 E CA -0.601 55.789 56.400 -0.016 0.000 0.819 136 E CB 0.768 30.464 29.700 -0.007 0.000 1.081 136 E HN 0.341 nan 8.360 nan 0.000 0.397 137 I N 6.859 127.410 120.570 -0.032 0.000 2.483 137 I HA -0.006 4.131 4.170 -0.056 0.000 0.291 137 I C 0.964 177.063 176.117 -0.031 0.000 1.112 137 I CA 0.090 61.368 61.300 -0.037 0.000 1.350 137 I CB 0.002 38.004 38.000 0.003 0.000 1.419 137 I HN 0.620 nan 8.210 nan 0.000 0.523 138 I N 3.337 123.881 120.570 -0.043 0.000 3.854 138 I HA 0.523 4.660 4.170 -0.056 0.000 0.312 138 I C 0.805 176.909 176.117 -0.022 0.000 1.273 138 I CA 0.268 61.551 61.300 -0.028 0.000 1.298 138 I CB 0.113 38.096 38.000 -0.029 0.000 1.071 138 I HN 0.425 nan 8.210 nan 0.000 0.428 139 A N 0.837 123.648 122.820 -0.014 0.000 2.547 139 A HA 0.921 5.208 4.320 -0.056 0.000 0.297 139 A C -1.062 176.495 177.584 -0.046 0.000 1.056 139 A CA -0.037 51.967 52.037 -0.055 0.000 0.688 139 A CB 1.095 20.108 19.000 0.021 0.000 1.282 139 A HN 0.494 nan 8.150 nan 0.000 0.400 140 A N 1.118 123.821 122.820 -0.194 0.000 2.374 140 A HA 0.804 5.091 4.320 -0.056 0.000 0.305 140 A C -1.705 175.742 177.584 -0.229 0.000 1.053 140 A CA -0.354 51.641 52.037 -0.070 0.000 0.726 140 A CB 0.825 19.813 19.000 -0.020 0.000 1.229 140 A HN 0.904 nan 8.150 nan 0.000 0.431 141 Y N 0.779 121.149 120.300 0.117 0.000 2.391 141 Y HA 0.730 5.246 4.550 -0.057 0.000 0.341 141 Y C 0.752 176.727 175.900 0.125 0.000 0.965 141 Y CA -0.144 58.038 58.100 0.137 0.000 1.067 141 Y CB 2.605 41.216 38.460 0.252 0.000 1.199 141 Y HN 0.768 nan 8.280 nan 0.000 0.450 142 S N 1.115 116.954 115.700 0.232 0.000 3.144 142 S HA 0.663 5.100 4.470 -0.056 0.000 0.325 142 S C -1.551 173.175 174.600 0.209 0.000 1.161 142 S CA -0.718 57.615 58.200 0.223 0.000 0.920 142 S CB 1.466 64.768 63.200 0.171 0.000 1.340 142 S HN 0.686 nan 8.310 nan 0.000 0.681 143 E N 0.557 120.906 120.200 0.248 0.000 2.367 143 E HA 0.277 4.594 4.350 -0.056 0.000 0.273 143 E C -0.096 176.505 176.600 0.001 0.000 0.903 143 E CA -0.691 55.764 56.400 0.092 0.000 0.764 143 E CB 1.548 31.265 29.700 0.029 0.000 1.252 143 E HN 0.606 nan 8.360 nan 0.000 0.446 144 E N 1.906 122.073 120.200 -0.054 0.000 2.097 144 E HA -0.291 4.026 4.350 -0.056 0.000 0.196 144 E C 1.563 178.090 176.600 -0.121 0.000 1.000 144 E CA 2.052 58.413 56.400 -0.066 0.000 0.804 144 E CB 0.155 29.817 29.700 -0.064 0.000 0.740 144 E HN 0.682 nan 8.360 nan 0.000 0.454 145 Q N -1.320 118.325 119.800 -0.259 0.000 2.439 145 Q HA -0.142 4.165 4.340 -0.056 0.000 0.211 145 Q C 1.139 176.908 176.000 -0.385 0.000 0.978 145 Q CA 1.476 57.057 55.803 -0.369 0.000 0.897 145 Q CB -0.481 27.941 28.738 -0.527 0.000 0.956 145 Q HN 0.432 nan 8.270 nan 0.000 0.483 146 Y N 0.290 120.579 120.300 -0.018 0.000 2.458 146 Y HA 0.377 4.895 4.550 -0.054 0.000 0.256 146 Y C 0.174 176.065 175.900 -0.015 0.000 1.159 146 Y CA -0.792 57.299 58.100 -0.014 0.000 1.261 146 Y CB 0.833 39.292 38.460 -0.002 0.000 1.119 146 Y HN -0.010 nan 8.280 nan 0.000 0.524 147 L N 1.192 122.463 121.223 0.080 0.000 2.346 147 L HA 0.540 4.847 4.340 -0.056 0.000 0.274 147 L C -0.764 176.116 176.870 0.017 0.000 1.007 147 L CA -0.852 54.016 54.840 0.047 0.000 0.818 147 L CB 2.537 44.617 42.059 0.035 0.000 1.284 147 L HN -0.021 nan 8.230 nan 0.000 0.424 148 I N 2.555 123.134 120.570 0.014 0.000 2.410 148 I HA 0.201 4.337 4.170 -0.056 0.000 0.286 148 I C -0.292 175.826 176.117 0.001 0.000 1.009 148 I CA -0.401 60.900 61.300 0.003 0.000 1.111 148 I CB 1.516 39.517 38.000 0.002 0.000 1.262 148 I HN 0.748 nan 8.210 nan 0.000 0.443 149 Q N 4.320 124.118 119.800 -0.003 0.000 2.435 149 Q HA -0.244 4.062 4.340 -0.056 0.000 0.312 149 Q C 1.073 177.072 176.000 -0.002 0.000 1.333 149 Q CA 0.750 56.550 55.803 -0.004 0.000 0.883 149 Q CB -1.266 27.470 28.738 -0.004 0.000 1.170 149 Q HN 1.226 nan 8.270 nan 0.000 0.443 150 G N -0.367 108.432 108.800 -0.001 0.000 2.155 150 G HA2 -0.351 3.576 3.960 -0.056 0.000 0.257 150 G HA3 -0.351 3.576 3.960 -0.056 0.000 0.257 150 G C -0.137 174.765 174.900 0.003 0.000 0.983 150 G CA 0.830 45.930 45.100 0.000 0.000 0.676 150 G HN 0.360 nan 8.290 nan 0.000 0.528 151 K N 0.657 121.060 120.400 0.006 0.000 2.292 151 K HA 0.520 4.806 4.320 -0.056 0.000 0.257 151 K C -2.823 173.784 176.600 0.011 0.000 0.940 151 K CA -2.332 53.958 56.287 0.005 0.000 0.811 151 K CB 2.393 34.895 32.500 0.003 0.000 1.120 151 K HN -0.077 nan 8.250 nan 0.000 0.428 152 P HA -0.096 nan 4.420 nan 0.000 0.264 152 P C -1.084 176.218 177.300 0.003 0.000 1.183 152 P CA 0.198 63.298 63.100 0.001 0.000 0.763 152 P CB 0.395 32.060 31.700 -0.058 0.000 0.807 153 D N 2.379 122.796 120.400 0.028 0.000 2.408 153 D HA 0.184 4.790 4.640 -0.056 0.000 0.243 153 D C 0.957 177.275 176.300 0.031 0.000 1.075 153 D CA -0.503 53.516 54.000 0.030 0.000 0.832 153 D CB 0.478 41.302 40.800 0.040 0.000 1.162 153 D HN 0.195 nan 8.370 nan 0.000 0.515 154 I N 3.712 124.294 120.570 0.020 0.000 2.286 154 I HA -0.212 3.924 4.170 -0.056 0.000 0.248 154 I C 1.667 177.814 176.117 0.050 0.000 1.115 154 I CA 0.975 62.285 61.300 0.018 0.000 1.392 154 I CB 0.161 38.174 38.000 0.022 0.000 1.065 154 I HN 0.422 nan 8.210 nan 0.000 0.418 155 K N 0.900 121.337 120.400 0.061 0.000 2.057 155 K HA -0.197 4.090 4.320 -0.056 0.000 0.207 155 K C 2.008 178.656 176.600 0.079 0.000 1.049 155 K CA 1.406 57.735 56.287 0.069 0.000 0.931 155 K CB -0.292 32.245 32.500 0.060 0.000 0.714 155 K HN 0.438 nan 8.250 nan 0.000 0.440 156 K N 0.442 120.896 120.400 0.090 0.000 2.097 156 K HA -0.020 4.267 4.320 -0.056 0.000 0.206 156 K C 2.297 179.037 176.600 0.232 0.000 1.049 156 K CA 1.244 57.618 56.287 0.146 0.000 0.933 156 K CB -0.108 32.484 32.500 0.154 0.000 0.717 156 K HN 0.089 nan 8.250 nan 0.000 0.442 157 M N 0.471 120.148 119.600 0.129 0.000 2.132 157 M HA -0.131 4.316 4.480 -0.056 0.000 0.263 157 M C 0.204 176.535 176.300 0.051 0.000 1.065 157 M CA 1.041 56.333 55.300 -0.014 0.000 1.122 157 M CB -0.273 32.275 32.600 -0.086 0.000 1.365 157 M HN 0.115 nan 8.290 nan 0.000 0.411 158 D N 0.369 120.821 120.400 0.086 0.000 2.746 158 D HA -0.090 4.516 4.640 -0.056 0.000 0.241 158 D C -2.441 173.939 176.300 0.134 0.000 1.140 158 D CA 0.109 54.179 54.000 0.118 0.000 0.707 158 D CB -0.312 40.572 40.800 0.140 0.000 1.034 158 D HN 0.162 nan 8.370 nan 0.000 0.423 159 P HA 0.277 nan 4.420 nan 0.000 0.278 159 P C 0.212 177.597 177.300 0.143 0.000 1.258 159 P CA -0.620 62.566 63.100 0.144 0.000 0.811 159 P CB 0.776 32.582 31.700 0.176 0.000 1.063 160 L N 0.687 121.987 121.223 0.128 0.000 2.357 160 L HA 0.435 4.741 4.340 -0.056 0.000 0.273 160 L C 0.494 177.494 176.870 0.216 0.000 1.080 160 L CA -0.763 54.157 54.840 0.134 0.000 0.803 160 L CB 0.424 42.485 42.059 0.004 0.000 1.174 160 L HN 0.188 nan 8.230 nan 0.000 0.443 161 L N 2.813 124.210 121.223 0.290 0.000 2.319 161 L HA 0.689 4.996 4.340 -0.056 0.000 0.267 161 L C -0.907 176.201 176.870 0.396 0.000 1.011 161 L CA -0.850 54.183 54.840 0.322 0.000 0.818 161 L CB 2.069 44.325 42.059 0.328 0.000 1.316 161 L HN 0.369 nan 8.230 nan 0.000 0.432 162 L N 0.471 121.877 121.223 0.304 0.000 2.431 162 L HA 0.682 4.989 4.340 -0.056 0.000 0.266 162 L C -0.703 176.241 176.870 0.124 0.000 0.978 162 L CA 0.183 55.129 54.840 0.176 0.000 0.822 162 L CB 2.352 44.448 42.059 0.062 0.000 1.310 162 L HN 0.601 nan 8.230 nan 0.000 0.409 163 T N 5.371 119.988 114.554 0.104 0.000 2.861 163 T HA 0.766 5.082 4.350 -0.056 0.000 0.287 163 T C -0.767 173.822 174.700 -0.186 0.000 1.003 163 T CA -0.436 61.646 62.100 -0.029 0.000 0.977 163 T CB 0.740 69.733 68.868 0.209 0.000 0.996 163 T HN 0.668 nan 8.240 nan 0.000 0.448 164 M N 4.832 124.196 119.600 -0.394 0.000 2.593 164 M HA 0.415 4.861 4.480 -0.056 0.000 0.290 164 M C -1.869 174.220 176.300 -0.353 0.000 1.244 164 M CA -2.154 52.821 55.300 -0.541 0.000 0.857 164 M CB 2.902 34.822 32.600 -1.133 0.000 1.738 164 M HN 0.388 nan 8.290 nan 0.000 0.461 165 P HA 0.002 nan 4.420 nan 0.000 0.255 165 P C 0.061 177.321 177.300 -0.067 0.000 1.301 165 P CA 0.584 63.603 63.100 -0.136 0.000 0.817 165 P CB -0.265 31.445 31.700 0.016 0.000 1.259 166 D N -0.356 120.033 120.400 -0.019 0.000 2.310 166 D HA -0.136 4.471 4.640 -0.056 0.000 0.212 166 D C -0.167 176.099 176.300 -0.057 0.000 0.965 166 D CA 0.218 54.226 54.000 0.013 0.000 0.879 166 D CB -0.808 40.056 40.800 0.107 0.000 0.921 166 D HN -0.037 nan 8.370 nan 0.000 0.510 167 N N 0.184 118.802 118.700 -0.137 0.000 2.708 167 N HA -0.138 4.568 4.740 -0.056 0.000 0.255 167 N C -1.218 174.115 175.510 -0.295 0.000 1.046 167 N CA 0.668 53.577 53.050 -0.234 0.000 0.715 167 N CB -1.665 36.704 38.487 -0.198 0.000 0.895 167 N HN 0.157 nan 8.380 nan 0.000 0.545 168 S N 0.368 115.897 115.700 -0.285 0.000 2.482 168 S HA 0.518 4.955 4.470 -0.056 0.000 0.303 168 S C -0.141 174.088 174.600 -0.619 0.000 1.091 168 S CA -0.617 57.307 58.200 -0.460 0.000 1.057 168 S CB 1.342 64.285 63.200 -0.428 0.000 1.031 168 S HN 0.224 nan 8.310 nan 0.000 0.485 169 Y N 0.869 120.862 120.300 -0.512 0.000 2.301 169 Y HA 0.468 4.985 4.550 -0.056 0.000 0.325 169 Y C -0.256 175.196 175.900 -0.748 0.000 1.203 169 Y CA -0.317 57.544 58.100 -0.399 0.000 1.255 169 Y CB 1.002 39.339 38.460 -0.205 0.000 1.232 169 Y HN 0.652 nan 8.280 nan 0.000 0.501 170 W N 0.123 121.553 121.300 0.217 0.000 3.031 170 W HA 0.546 5.264 4.660 0.096 0.000 0.337 170 W C -0.716 175.879 176.519 0.127 0.000 1.187 170 W CA -0.926 56.503 57.345 0.139 0.000 1.166 170 W CB 1.271 30.796 29.460 0.108 0.000 1.437 170 W HN 0.440 nan 8.180 nan 0.000 0.551 171 T N -2.232 112.526 114.554 0.340 0.000 2.922 171 T HA 0.715 5.031 4.350 -0.056 0.000 0.281 171 T C -0.492 174.337 174.700 0.214 0.000 1.005 171 T CA -0.803 61.434 62.100 0.230 0.000 0.982 171 T CB 0.920 69.887 68.868 0.165 0.000 1.158 171 T HN 0.240 nan 8.240 nan 0.000 0.566 172 V N 1.245 121.254 119.914 0.158 0.000 2.686 172 V HA 0.540 4.627 4.120 -0.056 0.000 0.295 172 V C 1.285 177.446 176.094 0.111 0.000 1.055 172 V CA 0.207 62.582 62.300 0.125 0.000 1.050 172 V CB 0.715 32.602 31.823 0.107 0.000 0.984 172 V HN 1.182 nan 8.190 nan 0.000 0.482 173 G N 2.844 111.697 108.800 0.090 0.000 3.022 173 G HA2 0.266 4.193 3.960 -0.056 0.000 0.157 173 G HA3 0.266 4.193 3.960 -0.056 0.000 0.157 173 G C -0.460 174.488 174.900 0.080 0.000 1.468 173 G CA -0.453 44.694 45.100 0.079 0.000 1.058 173 G HN 0.639 nan 8.290 nan 0.000 0.581 174 D N -0.648 119.795 120.400 0.071 0.000 2.253 174 D HA 0.232 4.838 4.640 -0.056 0.000 0.249 174 D C -0.645 175.724 176.300 0.116 0.000 1.049 174 D CA -0.262 53.796 54.000 0.096 0.000 0.929 174 D CB 1.662 42.511 40.800 0.082 0.000 1.176 174 D HN 0.201 nan 8.370 nan 0.000 0.437 175 Y N 0.707 121.020 120.300 0.021 0.000 2.811 175 Y HA 0.094 4.614 4.550 -0.050 0.000 0.334 175 Y C 0.568 176.476 175.900 0.013 0.000 1.247 175 Y CA 0.295 58.405 58.100 0.017 0.000 1.526 175 Y CB 0.573 39.042 38.460 0.015 0.000 1.284 175 Y HN 0.410 nan 8.280 nan 0.000 0.586 176 A N 4.042 126.578 122.820 -0.473 0.000 2.603 176 A HA 0.632 4.919 4.320 -0.056 0.000 0.277 176 A C 0.484 177.823 177.584 -0.409 0.000 1.158 176 A CA 0.425 52.280 52.037 -0.303 0.000 0.962 176 A CB -0.441 18.455 19.000 -0.173 0.000 1.189 176 A HN 1.552 nan 8.150 nan 0.000 0.552 177 G N -1.498 106.781 108.800 -0.868 0.000 2.339 177 G HA2 0.537 4.463 3.960 -0.056 0.000 0.381 177 G HA3 0.537 4.463 3.960 -0.056 0.000 0.381 177 G C -0.535 174.110 174.900 -0.425 0.000 1.400 177 G CA -0.241 44.581 45.100 -0.463 0.000 1.002 177 G HN 1.442 nan 8.290 nan 0.000 0.633 178 A N -0.097 122.691 122.820 -0.053 0.000 2.269 178 A HA 0.920 5.207 4.320 -0.056 0.000 0.302 178 A C 0.842 178.424 177.584 -0.004 0.000 1.266 178 A CA 0.869 52.937 52.037 0.052 0.000 0.894 178 A CB 0.433 19.505 19.000 0.120 0.000 1.147 178 A HN 2.457 nan 8.150 nan 0.000 0.537 179 A N 2.075 124.891 122.820 -0.007 0.000 2.351 179 A HA 0.556 4.842 4.320 -0.056 0.000 0.257 179 A C 0.778 178.368 177.584 0.009 0.000 1.087 179 A CA -0.086 51.945 52.037 -0.009 0.000 0.798 179 A CB -0.338 18.656 19.000 -0.010 0.000 1.033 179 A HN 1.764 nan 8.150 nan 0.000 0.488 180 L N -0.669 120.557 121.223 0.005 0.000 3.843 180 L HA -0.274 4.033 4.340 -0.056 0.000 0.411 180 L C 1.107 177.985 176.870 0.012 0.000 1.205 180 L CA 1.411 56.256 54.840 0.009 0.000 0.945 180 L CB -1.550 40.517 42.059 0.013 0.000 1.929 180 L HN 1.035 nan 8.230 nan 0.000 0.934 181 K N -1.813 118.594 120.400 0.011 0.000 3.105 181 K HA 0.054 4.340 4.320 -0.056 0.000 0.209 181 K C 1.551 178.158 176.600 0.012 0.000 1.828 181 K CA 0.555 56.852 56.287 0.016 0.000 1.382 181 K CB -0.029 32.489 32.500 0.029 0.000 2.153 181 K HN 0.077 nan 8.250 nan 0.000 0.588 182 T N 0.671 115.230 114.554 0.008 0.000 2.803 182 T HA -0.115 4.201 4.350 -0.056 0.000 0.269 182 T C 1.537 176.236 174.700 -0.001 0.000 1.052 182 T CA 1.620 63.722 62.100 0.003 0.000 1.136 182 T CB -0.384 68.479 68.868 -0.009 0.000 0.864 182 T HN 0.490 nan 8.240 nan 0.000 0.467 183 G N 1.196 109.994 108.800 -0.004 0.000 2.776 183 G HA2 -0.086 3.841 3.960 -0.056 0.000 0.209 183 G HA3 -0.086 3.841 3.960 -0.056 0.000 0.209 183 G C 1.519 176.418 174.900 -0.001 0.000 1.145 183 G CA 0.068 45.165 45.100 -0.004 0.000 0.791 183 G HN 0.367 nan 8.290 nan 0.000 0.530 184 K N 1.401 121.803 120.400 0.003 0.000 2.209 184 K HA -0.107 4.180 4.320 -0.056 0.000 0.204 184 K C 2.811 179.413 176.600 0.003 0.000 1.048 184 K CA 1.352 57.641 56.287 0.004 0.000 0.940 184 K CB -0.225 32.279 32.500 0.007 0.000 0.729 184 K HN 0.502 nan 8.250 nan 0.000 0.451 185 S N 1.435 117.136 115.700 0.003 0.000 2.399 185 S HA -0.084 4.353 4.470 -0.056 0.000 0.231 185 S C 1.952 176.552 174.600 0.001 0.000 1.022 185 S CA 0.813 59.015 58.200 0.002 0.000 0.983 185 S CB -0.484 62.717 63.200 0.002 0.000 0.803 185 S HN 0.226 nan 8.310 nan 0.000 0.480 186 L N 0.160 121.383 121.223 -0.001 0.000 2.610 186 L HA 0.204 4.511 4.340 -0.056 0.000 0.232 186 L C 1.193 178.063 176.870 -0.001 0.000 1.149 186 L CA 0.180 55.019 54.840 -0.002 0.000 0.872 186 L CB -0.722 41.335 42.059 -0.004 0.000 0.992 186 L HN 0.358 nan 8.230 nan 0.000 0.447 187 M N 0.000 119.600 119.600 -0.000 0.000 2.572 187 M HA 0.000 4.447 4.480 -0.056 0.000 0.227 187 M CA 0.000 55.300 55.300 0.000 0.000 0.988 187 M CB 0.000 32.601 32.600 0.001 0.000 1.302 187 M HN 0.000 nan 8.290 nan 0.000 0.411