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 2o2y_1_C DATA FIRST_RESID 13 DATA SEQUENCE NEDICFIAGI GDTNGYGWGI AKELSKRNVK IIFGIWPPVY NIFMKNYKNG DATA SEQUENCE KFDNDMIIDK DKKMNILDML PFDASFDTAN DIDEETKNNK RYNMLQNYTI DATA SEQUENCE EDVANLIHQK YGKINMLVHS LANAKEVQKD LLNTSRKGYL DALSKSSYSL DATA SEQUENCE ISLCKYFVNI MKPQSSIISL TYHASQKVVP GYGGGMSSAK AALESDTRVL DATA SEQUENCE AYHLGRNYNI RINTISAGPL KSRAATAINX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX YTFIDYAIEY SEKYAPLRQK LLSTDIGSVA DATA SEQUENCE SFLLSRESRA ITGQTIYVDN GLNIMFLPDD IYRN 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.523 175.510 0.022 0.000 1.280 13 N CA 0.000 53.066 53.050 0.027 0.000 0.885 13 N CB 0.000 38.503 38.487 0.027 0.000 1.341 14 E N -1.876 118.336 120.200 0.021 0.000 2.418 14 E HA 0.203 4.552 4.350 -0.002 0.000 0.283 14 E C -2.173 174.435 176.600 0.012 0.000 1.178 14 E CA -0.857 55.552 56.400 0.015 0.000 0.929 14 E CB 0.111 29.820 29.700 0.014 0.000 1.177 14 E HN 0.412 nan 8.360 nan 0.000 0.429 15 D N 1.946 122.348 120.400 0.005 0.000 2.317 15 D HA 0.413 5.052 4.640 -0.002 0.000 0.252 15 D C -0.261 176.036 176.300 -0.005 0.000 1.174 15 D CA 0.283 54.285 54.000 0.003 0.000 0.866 15 D CB 0.712 41.511 40.800 -0.001 0.000 1.127 15 D HN 0.308 nan 8.370 nan 0.000 0.467 16 I N 1.782 122.354 120.570 0.003 0.000 2.466 16 I HA 0.231 4.399 4.170 -0.002 0.000 0.289 16 I C -0.498 175.636 176.117 0.028 0.000 1.026 16 I CA -0.820 60.475 61.300 -0.008 0.000 1.078 16 I CB 2.256 40.246 38.000 -0.018 0.000 1.249 16 I HN 0.261 nan 8.210 nan 0.000 0.429 17 C N 7.008 126.327 119.300 0.032 0.000 2.379 17 C HA 0.555 5.013 4.460 -0.002 0.000 0.323 17 C C -0.503 174.577 174.990 0.150 0.000 1.262 17 C CA -0.564 58.495 59.018 0.068 0.000 1.581 17 C CB 0.745 28.500 27.740 0.024 0.000 2.221 17 C HN 0.627 nan 8.230 nan 0.000 0.497 18 F N 6.959 126.905 119.950 -0.007 0.000 2.411 18 F HA 0.676 5.202 4.527 -0.002 0.000 0.355 18 F C -0.278 175.472 175.800 -0.084 0.000 1.117 18 F CA -1.185 56.804 58.000 -0.019 0.000 1.139 18 F CB 0.593 39.596 39.000 0.006 0.000 1.120 18 F HN 0.482 nan 8.300 nan 0.000 0.493 19 I N 6.621 126.905 120.570 -0.476 0.000 2.359 19 I HA 0.394 4.563 4.170 -0.002 0.000 0.284 19 I C -0.299 175.322 176.117 -0.827 0.000 1.018 19 I CA -0.668 60.318 61.300 -0.522 0.000 1.173 19 I CB 1.165 39.023 38.000 -0.237 0.000 1.326 19 I HN 0.738 nan 8.210 nan 0.000 0.462 20 A N 4.820 127.075 122.820 -0.941 0.000 2.269 20 A HA 0.709 5.027 4.320 -0.002 0.000 0.302 20 A C 0.791 178.136 177.584 -0.398 0.000 1.266 20 A CA 0.110 51.688 52.037 -0.766 0.000 0.894 20 A CB 0.262 18.752 19.000 -0.851 0.000 1.147 20 A HN 1.071 nan 8.150 nan 0.000 0.537 21 G N 1.995 110.644 108.800 -0.250 0.000 2.245 21 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.116 21 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.116 21 G C -0.426 174.345 174.900 -0.215 0.000 1.054 21 G CA -0.376 44.601 45.100 -0.205 0.000 0.728 21 G HN 0.681 nan 8.290 nan 0.000 0.483 22 I N 1.392 121.798 120.570 -0.273 0.000 2.354 22 I HA 0.536 4.705 4.170 -0.002 0.000 0.286 22 I C 1.294 177.177 176.117 -0.390 0.000 1.007 22 I CA 0.071 61.141 61.300 -0.383 0.000 1.167 22 I CB 1.666 39.240 38.000 -0.710 0.000 1.320 22 I HN 0.145 nan 8.210 nan 0.000 0.458 23 G N 4.218 112.880 108.800 -0.230 0.000 2.944 23 G HA2 0.214 4.173 3.960 -0.002 0.000 0.223 23 G HA3 0.214 4.173 3.960 -0.002 0.000 0.223 23 G C -0.184 174.769 174.900 0.088 0.000 1.071 23 G CA 0.183 45.227 45.100 -0.094 0.000 0.806 23 G HN 0.659 nan 8.290 nan 0.000 0.538 24 D N -2.201 118.213 120.400 0.024 0.000 2.992 24 D HA 0.143 4.782 4.640 -0.002 0.000 0.349 24 D C 0.602 176.657 176.300 -0.409 0.000 1.393 24 D CA 0.380 54.367 54.000 -0.022 0.000 0.887 24 D CB -0.045 40.736 40.800 -0.033 0.000 1.447 24 D HN -0.031 nan 8.370 nan 0.000 0.524 25 T N -3.306 110.763 114.554 -0.807 0.000 3.122 25 T HA 0.247 4.596 4.350 -0.002 0.000 0.250 25 T C 0.043 174.376 174.700 -0.611 0.000 1.067 25 T CA 0.100 61.412 62.100 -1.314 0.000 0.966 25 T CB -1.041 66.750 68.868 -1.795 0.000 1.002 25 T HN 0.395 nan 8.240 nan 0.000 0.542 26 N N 0.513 119.023 118.700 -0.316 0.000 2.230 26 N HA 0.380 5.118 4.740 -0.002 0.000 0.202 26 N C 0.738 176.152 175.510 -0.160 0.000 1.119 26 N CA -0.387 52.552 53.050 -0.186 0.000 0.851 26 N CB 0.733 39.137 38.487 -0.137 0.000 0.990 26 N HN 0.509 nan 8.380 nan 0.000 0.497 27 G N -0.961 107.758 108.800 -0.134 0.000 2.932 27 G HA2 0.203 4.162 3.960 -0.002 0.000 0.283 27 G HA3 0.203 4.162 3.960 -0.002 0.000 0.283 27 G C -0.422 174.414 174.900 -0.108 0.000 1.336 27 G CA -0.391 44.616 45.100 -0.155 0.000 1.056 27 G HN -0.000 nan 8.290 nan 0.000 0.522 28 Y N 0.654 120.951 120.300 -0.005 0.000 2.263 28 Y HA 0.017 4.565 4.550 -0.003 0.000 0.292 28 Y C 2.910 178.792 175.900 -0.030 0.000 1.130 28 Y CA 1.451 59.548 58.100 -0.006 0.000 1.179 28 Y CB -0.516 37.934 38.460 -0.016 0.000 0.998 28 Y HN 0.550 nan 8.280 nan 0.000 0.532 29 G N -0.153 108.691 108.800 0.075 0.000 2.513 29 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.219 29 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.219 29 G C 1.694 176.549 174.900 -0.076 0.000 1.160 29 G CA 0.947 46.008 45.100 -0.065 0.000 0.767 29 G HN 0.583 nan 8.290 nan 0.000 0.571 30 W N 1.868 123.037 121.300 -0.218 0.000 2.381 30 W HA -0.056 4.602 4.660 -0.003 0.000 0.301 30 W C 2.375 178.851 176.519 -0.072 0.000 1.205 30 W CA 1.393 58.621 57.345 -0.193 0.000 1.285 30 W CB -0.390 28.959 29.460 -0.184 0.000 1.133 30 W HN 0.241 nan 8.180 nan 0.000 0.521 31 G N 1.151 110.021 108.800 0.117 0.000 2.418 31 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.217 31 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.217 31 G C 1.535 176.431 174.900 -0.006 0.000 1.158 31 G CA 1.342 46.483 45.100 0.068 0.000 0.771 31 G HN 0.281 nan 8.290 nan 0.000 0.545 32 I N 1.385 121.956 120.570 0.001 0.000 2.226 32 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 32 I C 3.305 179.373 176.117 -0.082 0.000 1.100 32 I CA 0.913 62.194 61.300 -0.032 0.000 1.374 32 I CB -0.252 37.728 38.000 -0.034 0.000 1.057 32 I HN 0.237 nan 8.210 nan 0.000 0.413 33 A N 0.873 123.606 122.820 -0.144 0.000 1.883 33 A HA -0.303 4.015 4.320 -0.002 0.000 0.217 33 A C 2.354 179.811 177.584 -0.212 0.000 1.186 33 A CA 2.292 54.236 52.037 -0.155 0.000 0.624 33 A CB -0.589 18.277 19.000 -0.222 0.000 0.822 33 A HN 0.346 nan 8.150 nan 0.000 0.444 34 K N -0.659 119.545 120.400 -0.326 0.000 2.057 34 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 34 K C 1.951 178.478 176.600 -0.122 0.000 1.049 34 K CA 1.539 57.663 56.287 -0.272 0.000 0.931 34 K CB -0.083 32.249 32.500 -0.279 0.000 0.714 34 K HN 0.394 nan 8.250 nan 0.000 0.440 35 E N 0.563 120.715 120.200 -0.080 0.000 2.150 35 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 35 E C 2.068 178.651 176.600 -0.028 0.000 0.985 35 E CA 0.864 57.245 56.400 -0.033 0.000 0.814 35 E CB -0.039 29.657 29.700 -0.006 0.000 0.752 35 E HN 0.367 nan 8.360 nan 0.000 0.466 36 L N 1.138 122.337 121.223 -0.040 0.000 2.056 36 L HA -0.161 4.177 4.340 -0.002 0.000 0.207 36 L C 2.638 179.489 176.870 -0.031 0.000 1.078 36 L CA 1.462 56.286 54.840 -0.028 0.000 0.749 36 L CB -0.431 41.612 42.059 -0.027 0.000 0.901 36 L HN 0.131 nan 8.230 nan 0.000 0.433 37 S N -0.428 115.242 115.700 -0.050 0.000 2.402 37 S HA -0.243 4.225 4.470 -0.002 0.000 0.229 37 S C 1.961 176.542 174.600 -0.031 0.000 1.021 37 S CA 1.113 59.285 58.200 -0.047 0.000 0.974 37 S CB -0.319 62.839 63.200 -0.070 0.000 0.800 37 S HN 0.311 nan 8.310 nan 0.000 0.484 38 K N 1.509 121.891 120.400 -0.030 0.000 2.089 38 K HA -0.097 4.221 4.320 -0.002 0.000 0.210 38 K C 1.798 178.395 176.600 -0.006 0.000 1.048 38 K CA 1.393 57.671 56.287 -0.014 0.000 0.926 38 K CB -0.130 32.364 32.500 -0.011 0.000 0.714 38 K HN 0.350 nan 8.250 nan 0.000 0.448 39 R N 0.693 121.190 120.500 -0.006 0.000 2.449 39 R HA 0.143 4.481 4.340 -0.002 0.000 0.262 39 R C -0.327 175.971 176.300 -0.003 0.000 1.006 39 R CA 0.142 56.242 56.100 0.001 0.000 1.104 39 R CB -0.083 30.221 30.300 0.007 0.000 1.206 39 R HN 0.313 nan 8.270 nan 0.000 0.538 40 N N -0.121 118.574 118.700 -0.008 0.000 2.708 40 N HA -0.162 4.577 4.740 -0.002 0.000 0.249 40 N C -0.833 174.669 175.510 -0.013 0.000 1.097 40 N CA 0.795 53.839 53.050 -0.010 0.000 0.710 40 N CB -1.184 37.301 38.487 -0.003 0.000 1.032 40 N HN 0.021 nan 8.380 nan 0.000 0.551 41 V N 0.982 120.885 119.914 -0.017 0.000 2.432 41 V HA 0.113 4.231 4.120 -0.002 0.000 0.275 41 V C 0.968 177.042 176.094 -0.034 0.000 1.043 41 V CA -0.485 61.803 62.300 -0.020 0.000 0.925 41 V CB 1.412 33.226 31.823 -0.015 0.000 0.985 41 V HN 0.065 nan 8.190 nan 0.000 0.466 42 K N 5.628 126.001 120.400 -0.044 0.000 2.436 42 K HA 0.418 4.737 4.320 -0.002 0.000 0.275 42 K C -0.325 176.231 176.600 -0.073 0.000 0.999 42 K CA 0.198 56.439 56.287 -0.077 0.000 0.980 42 K CB 0.458 32.894 32.500 -0.107 0.000 0.919 42 K HN 0.716 nan 8.250 nan 0.000 0.484 43 I N 0.270 120.781 120.570 -0.098 0.000 2.499 43 I HA 0.453 4.622 4.170 -0.002 0.000 0.288 43 I C -0.796 175.252 176.117 -0.115 0.000 1.048 43 I CA -0.995 60.275 61.300 -0.051 0.000 1.062 43 I CB 1.411 39.415 38.000 0.007 0.000 1.238 43 I HN 0.385 nan 8.210 nan 0.000 0.426 44 I N 5.614 126.204 120.570 0.033 0.000 2.378 44 I HA 0.416 4.585 4.170 -0.002 0.000 0.291 44 I C -0.736 175.598 176.117 0.363 0.000 0.992 44 I CA -0.536 60.833 61.300 0.114 0.000 1.154 44 I CB 1.269 39.410 38.000 0.236 0.000 1.315 44 I HN 0.370 nan 8.210 nan 0.000 0.448 45 F N 3.330 123.350 119.950 0.117 0.000 2.396 45 F HA 0.466 4.991 4.527 -0.003 0.000 0.343 45 F C 1.041 176.940 175.800 0.165 0.000 1.104 45 F CA -1.516 56.497 58.000 0.022 0.000 1.161 45 F CB 1.050 40.025 39.000 -0.041 0.000 1.146 45 F HN 0.403 nan 8.300 nan 0.000 0.522 46 G N 4.550 113.434 108.800 0.139 0.000 2.377 46 G HA2 0.585 4.544 3.960 -0.002 0.000 0.316 46 G HA3 0.585 4.544 3.960 -0.002 0.000 0.316 46 G C -0.681 174.362 174.900 0.240 0.000 1.115 46 G CA -0.433 44.830 45.100 0.272 0.000 0.952 46 G HN 0.536 nan 8.290 nan 0.000 0.441 47 I N 2.203 122.984 120.570 0.351 0.000 2.406 47 I HA 0.210 4.379 4.170 -0.002 0.000 0.290 47 I C -0.441 175.893 176.117 0.361 0.000 0.999 47 I CA -1.001 60.450 61.300 0.251 0.000 1.124 47 I CB 2.079 40.185 38.000 0.177 0.000 1.289 47 I HN 0.456 nan 8.210 nan 0.000 0.441 48 W N 9.915 131.253 121.300 0.064 0.000 2.417 48 W HA 0.144 4.802 4.660 -0.002 0.000 0.332 48 W C -1.898 174.583 176.519 -0.063 0.000 1.413 48 W CA -1.568 55.774 57.345 -0.006 0.000 1.299 48 W CB 0.293 29.739 29.460 -0.024 0.000 1.304 48 W HN 0.381 nan 8.180 nan 0.000 0.565 49 P HA -0.219 nan 4.420 nan 0.000 0.216 49 P C -1.195 175.699 177.300 -0.677 0.000 1.154 49 P CA 2.590 65.288 63.100 -0.670 0.000 0.865 49 P CB -0.725 30.091 31.700 -1.473 0.000 0.789 50 P HA -0.124 nan 4.420 nan 0.000 0.218 50 P C 1.012 178.121 177.300 -0.320 0.000 1.146 50 P CA 1.401 64.101 63.100 -0.666 0.000 0.813 50 P CB -0.356 30.702 31.700 -1.070 0.000 0.778 51 V N -6.634 113.172 119.914 -0.179 0.000 3.159 51 V HA 0.250 4.368 4.120 -0.002 0.000 0.333 51 V C 1.583 177.750 176.094 0.123 0.000 1.424 51 V CA -0.438 61.875 62.300 0.020 0.000 1.125 51 V CB -1.304 30.582 31.823 0.104 0.000 1.075 51 V HN -0.036 nan 8.190 nan 0.000 0.482 52 Y N 2.267 122.552 120.300 -0.026 0.000 2.133 52 Y HA -0.088 4.460 4.550 -0.002 0.000 0.287 52 Y C 2.389 178.376 175.900 0.144 0.000 1.134 52 Y CA 2.480 60.616 58.100 0.060 0.000 1.133 52 Y CB -0.026 38.423 38.460 -0.019 0.000 0.987 52 Y HN 0.340 nan 8.280 nan 0.000 0.502 53 N N 0.801 119.595 118.700 0.157 0.000 2.058 53 N HA -0.208 4.531 4.740 -0.002 0.000 0.191 53 N C 1.947 177.480 175.510 0.038 0.000 1.037 53 N CA 2.094 55.191 53.050 0.080 0.000 0.848 53 N CB -0.620 37.929 38.487 0.103 0.000 1.021 53 N HN 0.456 nan 8.380 nan 0.000 0.422 54 I N -0.029 120.578 120.570 0.061 0.000 2.248 54 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 54 I C 2.073 178.248 176.117 0.097 0.000 1.107 54 I CA 1.139 62.475 61.300 0.060 0.000 1.373 54 I CB -0.387 37.657 38.000 0.073 0.000 1.055 54 I HN 0.019 nan 8.210 nan 0.000 0.418 55 F N 1.262 121.230 119.950 0.030 0.000 2.113 55 F HA -0.218 4.307 4.527 -0.003 0.000 0.297 55 F C 2.596 178.454 175.800 0.097 0.000 1.103 55 F CA 1.547 59.633 58.000 0.143 0.000 1.248 55 F CB -0.038 39.029 39.000 0.111 0.000 0.999 55 F HN -0.096 nan 8.300 nan 0.000 0.475 56 M N 0.182 119.833 119.600 0.086 0.000 2.229 56 M HA -0.154 4.325 4.480 -0.002 0.000 0.264 56 M C 1.924 178.219 176.300 -0.009 0.000 1.063 56 M CA 1.495 56.816 55.300 0.035 0.000 1.114 56 M CB -1.120 31.422 32.600 -0.097 0.000 1.387 56 M HN 0.138 nan 8.290 nan 0.000 0.420 57 K N 0.059 120.424 120.400 -0.059 0.000 2.025 57 K HA -0.093 4.225 4.320 -0.002 0.000 0.207 57 K C 1.838 178.311 176.600 -0.212 0.000 1.049 57 K CA 1.069 57.297 56.287 -0.099 0.000 0.933 57 K CB -0.163 32.293 32.500 -0.074 0.000 0.714 57 K HN 0.265 nan 8.250 nan 0.000 0.438 58 N N 0.380 118.874 118.700 -0.344 0.000 2.166 58 N HA -0.182 4.556 4.740 -0.002 0.000 0.186 58 N C 1.687 176.691 175.510 -0.843 0.000 1.019 58 N CA 1.047 53.702 53.050 -0.658 0.000 0.856 58 N CB -0.319 37.598 38.487 -0.950 0.000 0.993 58 N HN 0.210 nan 8.380 nan 0.000 0.426 59 Y N 1.842 121.633 120.300 -0.848 0.000 2.274 59 Y HA -0.102 4.446 4.550 -0.003 0.000 0.290 59 Y C 1.824 177.581 175.900 -0.240 0.000 1.145 59 Y CA 1.429 59.244 58.100 -0.475 0.000 1.203 59 Y CB 0.103 38.489 38.460 -0.124 0.000 0.984 59 Y HN -0.130 nan 8.280 nan 0.000 0.533 60 K N -0.147 120.064 120.400 -0.316 0.000 2.211 60 K HA 0.024 4.343 4.320 -0.002 0.000 0.201 60 K C 1.327 177.780 176.600 -0.246 0.000 1.052 60 K CA 0.594 56.699 56.287 -0.303 0.000 0.973 60 K CB -0.322 32.082 32.500 -0.160 0.000 0.766 60 K HN 0.346 nan 8.250 nan 0.000 0.466 61 N N 0.757 119.314 118.700 -0.238 0.000 2.573 61 N HA -0.077 4.661 4.740 -0.002 0.000 0.187 61 N C 1.017 176.404 175.510 -0.204 0.000 1.107 61 N CA 1.122 54.052 53.050 -0.199 0.000 0.918 61 N CB 0.067 38.438 38.487 -0.195 0.000 0.966 61 N HN 0.411 nan 8.380 nan 0.000 0.448 62 G N 0.918 109.565 108.800 -0.254 0.000 2.143 62 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.249 62 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.249 62 G C 0.864 175.660 174.900 -0.173 0.000 0.981 62 G CA 0.675 45.660 45.100 -0.192 0.000 0.665 62 G HN 0.470 nan 8.290 nan 0.000 0.528 63 K N -0.555 119.659 120.400 -0.311 0.000 2.439 63 K HA 0.233 4.552 4.320 -0.002 0.000 0.197 63 K C 1.350 177.872 176.600 -0.131 0.000 1.041 63 K CA 1.144 57.260 56.287 -0.286 0.000 0.970 63 K CB -0.177 32.078 32.500 -0.409 0.000 0.773 63 K HN 0.314 nan 8.250 nan 0.000 0.479 64 F N 0.675 120.593 119.950 -0.053 0.000 2.695 64 F HA 0.166 4.692 4.527 -0.002 0.000 0.303 64 F C 1.030 176.907 175.800 0.130 0.000 1.091 64 F CA -0.456 57.536 58.000 -0.014 0.000 1.300 64 F CB 0.040 39.045 39.000 0.009 0.000 1.071 64 F HN -0.021 nan 8.300 nan 0.000 0.578 65 D N 0.263 120.795 120.400 0.220 0.000 2.123 65 D HA -0.203 4.436 4.640 -0.002 0.000 0.196 65 D C 2.118 178.526 176.300 0.180 0.000 0.992 65 D CA 1.218 55.324 54.000 0.177 0.000 0.833 65 D CB -0.211 40.629 40.800 0.067 0.000 0.954 65 D HN 0.133 nan 8.370 nan 0.000 0.455 66 N N 0.670 119.459 118.700 0.148 0.000 2.216 66 N HA -0.113 4.626 4.740 -0.002 0.000 0.183 66 N C 0.853 176.470 175.510 0.179 0.000 1.017 66 N CA 0.878 54.005 53.050 0.129 0.000 0.861 66 N CB -0.019 38.519 38.487 0.084 0.000 0.986 66 N HN -0.002 nan 8.380 nan 0.000 0.428 67 D N -0.261 120.280 120.400 0.235 0.000 2.312 67 D HA -0.025 4.614 4.640 -0.002 0.000 0.211 67 D C 1.409 178.045 176.300 0.561 0.000 0.964 67 D CA 0.486 54.689 54.000 0.339 0.000 0.877 67 D CB -0.014 40.882 40.800 0.160 0.000 0.924 67 D HN 0.443 nan 8.370 nan 0.000 0.515 68 M N 0.006 119.896 119.600 0.482 0.000 2.556 68 M HA 0.118 4.596 4.480 -0.002 0.000 0.245 68 M C 0.565 176.979 176.300 0.190 0.000 1.128 68 M CA 0.149 55.674 55.300 0.375 0.000 1.069 68 M CB 0.720 33.552 32.600 0.387 0.000 1.469 68 M HN -0.173 nan 8.290 nan 0.000 0.494 69 I N 1.004 121.676 120.570 0.170 0.000 2.471 69 I HA -0.018 4.150 4.170 -0.002 0.000 0.286 69 I C 0.977 177.145 176.117 0.084 0.000 1.079 69 I CA -0.076 61.289 61.300 0.107 0.000 1.398 69 I CB 1.012 39.067 38.000 0.092 0.000 1.403 69 I HN 0.192 nan 8.210 nan 0.000 0.530 70 I N 4.654 125.256 120.570 0.054 0.000 2.385 70 I HA -0.049 4.120 4.170 -0.002 0.000 0.244 70 I C 0.101 176.239 176.117 0.035 0.000 1.089 70 I CA 0.898 62.219 61.300 0.035 0.000 1.410 70 I CB 0.009 38.019 38.000 0.016 0.000 1.117 70 I HN 0.685 nan 8.210 nan 0.000 0.429 71 D N -1.462 118.958 120.400 0.033 0.000 2.692 71 D HA 0.105 4.743 4.640 -0.002 0.000 0.303 71 D C 0.411 176.729 176.300 0.029 0.000 1.278 71 D CA -0.806 53.212 54.000 0.030 0.000 0.852 71 D CB 0.336 41.149 40.800 0.023 0.000 1.375 71 D HN -0.024 nan 8.370 nan 0.000 0.453 72 K N -0.641 119.774 120.400 0.025 0.000 2.227 72 K HA -0.285 4.034 4.320 -0.002 0.000 0.208 72 K C -0.269 176.344 176.600 0.021 0.000 1.045 72 K CA 2.033 58.334 56.287 0.023 0.000 0.931 72 K CB -0.442 32.069 32.500 0.018 0.000 0.721 72 K HN 0.369 nan 8.250 nan 0.000 0.469 73 D N 0.028 120.441 120.400 0.020 0.000 2.527 73 D HA 0.141 4.780 4.640 -0.002 0.000 0.224 73 D C -0.631 175.681 176.300 0.020 0.000 1.217 73 D CA 0.040 54.051 54.000 0.019 0.000 0.819 73 D CB 0.743 41.552 40.800 0.015 0.000 1.061 73 D HN 0.106 nan 8.370 nan 0.000 0.515 74 K N 1.588 122.001 120.400 0.023 0.000 2.378 74 K HA 0.381 4.699 4.320 -0.002 0.000 0.252 74 K C -1.036 175.582 176.600 0.031 0.000 0.931 74 K CA -0.733 55.568 56.287 0.022 0.000 0.794 74 K CB 1.908 34.417 32.500 0.016 0.000 1.181 74 K HN -0.200 nan 8.250 nan 0.000 0.425 75 K N 5.092 125.511 120.400 0.032 0.000 2.426 75 K HA 0.391 4.710 4.320 -0.002 0.000 0.251 75 K C -0.655 175.964 176.600 0.032 0.000 0.941 75 K CA -0.713 55.602 56.287 0.047 0.000 0.808 75 K CB 1.445 33.980 32.500 0.059 0.000 1.265 75 K HN 0.617 nan 8.250 nan 0.000 0.432 76 M N 1.871 121.489 119.600 0.029 0.000 2.252 76 M HA 0.025 4.504 4.480 -0.002 0.000 0.321 76 M C -0.334 175.975 176.300 0.015 0.000 1.070 76 M CA 0.636 55.928 55.300 -0.013 0.000 1.143 76 M CB -0.015 32.539 32.600 -0.078 0.000 1.498 76 M HN 0.639 nan 8.290 nan 0.000 0.445 77 N N 1.695 120.383 118.700 -0.020 0.000 2.461 77 N HA 0.484 5.223 4.740 -0.002 0.000 0.284 77 N C -1.633 173.832 175.510 -0.075 0.000 1.049 77 N CA -0.303 52.739 53.050 -0.014 0.000 0.889 77 N CB 1.340 39.821 38.487 -0.011 0.000 1.365 77 N HN 0.463 nan 8.380 nan 0.000 0.499 78 I N 3.372 123.886 120.570 -0.094 0.000 2.330 78 I HA 0.171 4.340 4.170 -0.002 0.000 0.289 78 I C 0.682 176.689 176.117 -0.182 0.000 1.001 78 I CA -0.533 60.610 61.300 -0.262 0.000 1.193 78 I CB 1.585 39.310 38.000 -0.459 0.000 1.345 78 I HN 0.484 nan 8.210 nan 0.000 0.461 79 L N 4.977 126.076 121.223 -0.207 0.000 2.131 79 L HA 0.247 4.585 4.340 -0.002 0.000 0.206 79 L C 0.199 177.017 176.870 -0.088 0.000 1.087 79 L CA 1.960 56.706 54.840 -0.156 0.000 0.767 79 L CB -0.081 41.807 42.059 -0.284 0.000 0.917 79 L HN 0.603 nan 8.230 nan 0.000 0.441 80 D N -1.637 118.689 120.400 -0.123 0.000 2.648 80 D HA 0.428 5.067 4.640 -0.002 0.000 0.244 80 D C -1.394 174.899 176.300 -0.012 0.000 1.244 80 D CA -0.258 53.755 54.000 0.021 0.000 0.772 80 D CB 1.492 42.400 40.800 0.181 0.000 1.379 80 D HN -0.033 nan 8.370 nan 0.000 0.428 81 M N 2.174 121.851 119.600 0.129 0.000 2.165 81 M HA 0.461 4.940 4.480 -0.002 0.000 0.283 81 M C -1.106 175.445 176.300 0.419 0.000 0.978 81 M CA -0.535 54.909 55.300 0.240 0.000 0.948 81 M CB 2.032 34.752 32.600 0.200 0.000 1.599 81 M HN 0.124 nan 8.290 nan 0.000 0.450 82 L N 4.155 125.657 121.223 0.465 0.000 2.370 82 L HA 0.703 5.042 4.340 -0.002 0.000 0.266 82 L C -2.331 174.778 176.870 0.398 0.000 1.002 82 L CA -2.137 52.946 54.840 0.404 0.000 0.818 82 L CB 2.198 44.448 42.059 0.318 0.000 1.325 82 L HN 0.365 nan 8.230 nan 0.000 0.418 83 P HA 0.087 nan 4.420 nan 0.000 0.271 83 P C -1.191 176.329 177.300 0.365 0.000 1.226 83 P CA 0.208 63.306 63.100 -0.003 0.000 0.765 83 P CB 0.507 31.991 31.700 -0.360 0.000 0.835 84 F N 3.400 123.510 119.950 0.268 0.000 2.562 84 F HA 0.395 4.921 4.527 -0.002 0.000 0.319 84 F C -1.269 174.764 175.800 0.389 0.000 1.154 84 F CA -0.889 57.329 58.000 0.364 0.000 0.931 84 F CB 1.701 40.938 39.000 0.396 0.000 1.198 84 F HN 0.101 nan 8.300 nan 0.000 0.444 85 D N 4.745 124.985 120.400 -0.268 0.000 2.453 85 D HA 0.415 5.054 4.640 -0.002 0.000 0.238 85 D C 0.267 176.168 176.300 -0.664 0.000 1.088 85 D CA -0.071 53.814 54.000 -0.192 0.000 0.854 85 D CB 2.043 43.125 40.800 0.470 0.000 1.076 85 D HN 0.718 nan 8.370 nan 0.000 0.533 86 A N 2.580 124.871 122.820 -0.881 0.000 2.261 86 A HA 0.017 4.335 4.320 -0.002 0.000 0.208 86 A C 1.769 179.222 177.584 -0.218 0.000 1.223 86 A CA 0.315 52.099 52.037 -0.421 0.000 0.833 86 A CB 0.002 18.925 19.000 -0.129 0.000 0.830 86 A HN 0.429 nan 8.150 nan 0.000 0.483 87 S N -0.606 114.862 115.700 -0.387 0.000 2.436 87 S HA 0.156 4.625 4.470 -0.002 0.000 0.228 87 S C 0.025 174.289 174.600 -0.560 0.000 1.014 87 S CA 0.442 58.299 58.200 -0.572 0.000 0.950 87 S CB -0.192 62.413 63.200 -0.992 0.000 0.784 87 S HN 0.561 nan 8.310 nan 0.000 0.504 88 F N 1.464 121.458 119.950 0.073 0.000 2.449 88 F HA 0.404 4.930 4.527 -0.002 0.000 0.342 88 F C 0.722 176.575 175.800 0.087 0.000 1.127 88 F CA -1.052 56.998 58.000 0.085 0.000 0.975 88 F CB 1.355 40.414 39.000 0.099 0.000 1.146 88 F HN -0.102 nan 8.300 nan 0.000 0.444 89 D N 0.520 121.086 120.400 0.276 0.000 2.162 89 D HA -0.018 4.621 4.640 -0.002 0.000 0.205 89 D C 1.072 177.383 176.300 0.019 0.000 0.964 89 D CA 1.330 55.459 54.000 0.216 0.000 0.847 89 D CB 0.292 41.315 40.800 0.372 0.000 0.988 89 D HN 0.591 nan 8.370 nan 0.000 0.480 90 T N -3.637 110.963 114.554 0.077 0.000 2.838 90 T HA 0.612 4.960 4.350 -0.002 0.000 0.292 90 T C 1.031 175.716 174.700 -0.024 0.000 1.113 90 T CA -0.225 61.869 62.100 -0.010 0.000 1.008 90 T CB 1.975 70.862 68.868 0.032 0.000 1.259 90 T HN -0.116 nan 8.240 nan 0.000 0.520 91 A N 0.999 123.767 122.820 -0.087 0.000 1.978 91 A HA -0.094 4.225 4.320 -0.002 0.000 0.220 91 A C 1.809 179.326 177.584 -0.110 0.000 1.170 91 A CA 2.063 54.014 52.037 -0.143 0.000 0.636 91 A CB -1.423 17.495 19.000 -0.136 0.000 0.810 91 A HN 0.908 nan 8.150 nan 0.000 0.448 92 N N 0.245 118.917 118.700 -0.046 0.000 2.494 92 N HA -0.024 4.714 4.740 -0.002 0.000 0.182 92 N C 0.415 175.924 175.510 -0.001 0.000 1.076 92 N CA 0.931 53.966 53.050 -0.026 0.000 0.908 92 N CB 0.039 38.526 38.487 -0.000 0.000 0.967 92 N HN 0.425 nan 8.380 nan 0.000 0.449 93 D N 0.563 120.982 120.400 0.033 0.000 2.355 93 D HA 0.050 4.688 4.640 -0.002 0.000 0.218 93 D C 0.286 176.648 176.300 0.104 0.000 1.004 93 D CA 0.247 54.324 54.000 0.127 0.000 0.880 93 D CB 0.368 41.318 40.800 0.250 0.000 0.911 93 D HN 0.335 nan 8.370 nan 0.000 0.528 94 I N 3.827 124.279 120.570 -0.196 0.000 2.505 94 I HA -0.045 4.124 4.170 -0.002 0.000 0.287 94 I C 1.027 177.005 176.117 -0.233 0.000 1.104 94 I CA -0.279 60.680 61.300 -0.568 0.000 1.387 94 I CB 0.415 38.052 38.000 -0.605 0.000 1.404 94 I HN -0.060 nan 8.210 nan 0.000 0.528 95 D N 5.230 125.560 120.400 -0.117 0.000 2.398 95 D HA -0.040 4.598 4.640 -0.002 0.000 0.247 95 D C 0.777 177.036 176.300 -0.068 0.000 1.227 95 D CA -0.385 53.603 54.000 -0.020 0.000 0.980 95 D CB 1.194 42.037 40.800 0.070 0.000 1.106 95 D HN 0.485 nan 8.370 nan 0.000 0.493 96 E N 0.068 120.246 120.200 -0.036 0.000 2.077 96 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 96 E C 1.813 178.383 176.600 -0.049 0.000 0.989 96 E CA 1.554 57.930 56.400 -0.041 0.000 0.800 96 E CB -0.125 29.562 29.700 -0.022 0.000 0.746 96 E HN 0.617 nan 8.360 nan 0.000 0.452 97 E N -1.024 119.150 120.200 -0.042 0.000 2.047 97 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 97 E C 1.815 178.357 176.600 -0.098 0.000 0.987 97 E CA 1.662 58.034 56.400 -0.047 0.000 0.799 97 E CB -0.028 29.657 29.700 -0.025 0.000 0.752 97 E HN 0.312 nan 8.360 nan 0.000 0.449 98 T N 1.074 115.531 114.554 -0.161 0.000 2.720 98 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 98 T C 1.709 176.238 174.700 -0.285 0.000 1.037 98 T CA 1.430 63.307 62.100 -0.371 0.000 1.144 98 T CB -0.145 68.435 68.868 -0.479 0.000 0.864 98 T HN 0.129 nan 8.240 nan 0.000 0.444 99 K N 1.173 121.469 120.400 -0.174 0.000 2.063 99 K HA -0.052 4.266 4.320 -0.002 0.000 0.208 99 K C 2.111 178.687 176.600 -0.040 0.000 1.048 99 K CA 1.237 57.473 56.287 -0.085 0.000 0.928 99 K CB -0.109 32.347 32.500 -0.074 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 N N 1.099 119.773 118.700 -0.045 0.000 2.494 100 N HA -0.086 4.652 4.740 -0.002 0.000 0.182 100 N C 0.185 175.692 175.510 -0.004 0.000 1.076 100 N CA 0.333 53.372 53.050 -0.019 0.000 0.908 100 N CB -0.200 38.275 38.487 -0.019 0.000 0.967 100 N HN 0.147 nan 8.380 nan 0.000 0.449 101 N N 2.114 120.807 118.700 -0.012 0.000 2.470 101 N HA -0.049 4.689 4.740 -0.002 0.000 0.268 101 N C 1.027 176.594 175.510 0.095 0.000 1.136 101 N CA 0.033 53.107 53.050 0.041 0.000 0.961 101 N CB 0.876 39.389 38.487 0.043 0.000 1.067 101 N HN -0.039 nan 8.380 nan 0.000 0.468 102 K N 4.281 124.721 120.400 0.067 0.000 2.418 102 K HA 0.040 4.359 4.320 -0.002 0.000 0.195 102 K C 0.644 177.266 176.600 0.038 0.000 1.035 102 K CA 0.793 57.109 56.287 0.049 0.000 1.003 102 K CB 0.108 32.624 32.500 0.028 0.000 0.793 102 K HN 0.546 nan 8.250 nan 0.000 0.494 103 R N -0.777 119.744 120.500 0.036 0.000 2.189 103 R HA -0.036 4.303 4.340 -0.002 0.000 0.218 103 R C 1.303 177.481 176.300 -0.202 0.000 1.074 103 R CA 1.075 57.124 56.100 -0.085 0.000 0.991 103 R CB -0.148 30.052 30.300 -0.166 0.000 0.883 103 R HN 0.198 nan 8.270 nan 0.000 0.457 104 Y N -0.608 119.610 120.300 -0.138 0.000 2.503 104 Y HA 0.085 4.633 4.550 -0.002 0.000 0.277 104 Y C 2.642 178.520 175.900 -0.037 0.000 1.102 104 Y CA 0.836 58.823 58.100 -0.187 0.000 1.261 104 Y CB -0.431 37.897 38.460 -0.220 0.000 1.096 104 Y HN 0.225 nan 8.280 nan 0.000 0.546 105 N N 0.617 119.397 118.700 0.133 0.000 2.331 105 N HA -0.106 4.632 4.740 -0.002 0.000 0.180 105 N C 1.756 177.313 175.510 0.078 0.000 1.019 105 N CA 1.828 54.942 53.050 0.106 0.000 0.881 105 N CB -0.757 37.771 38.487 0.069 0.000 0.972 105 N HN 0.330 nan 8.380 nan 0.000 0.435 106 M N -0.158 119.474 119.600 0.054 0.000 2.561 106 M HA 0.578 5.056 4.480 -0.002 0.000 0.238 106 M C 0.665 176.988 176.300 0.038 0.000 1.131 106 M CA 0.333 55.659 55.300 0.044 0.000 1.046 106 M CB -0.812 31.814 32.600 0.042 0.000 1.532 106 M HN 0.369 nan 8.290 nan 0.000 0.497 107 L N 1.228 122.473 121.223 0.037 0.000 2.329 107 L HA 0.580 4.918 4.340 -0.002 0.000 0.279 107 L C -0.422 176.553 176.870 0.175 0.000 1.014 107 L CA -1.010 53.840 54.840 0.017 0.000 0.814 107 L CB 1.752 43.718 42.059 -0.156 0.000 1.257 107 L HN 0.364 nan 8.230 nan 0.000 0.424 108 Q N 1.422 121.295 119.800 0.121 0.000 2.416 108 Q HA 0.363 4.702 4.340 -0.002 0.000 0.279 108 Q C -0.455 175.571 176.000 0.044 0.000 1.101 108 Q CA -0.888 54.959 55.803 0.074 0.000 0.830 108 Q CB 1.857 30.603 28.738 0.012 0.000 1.402 108 Q HN 0.586 nan 8.270 nan 0.000 0.445 109 N N 0.118 118.750 118.700 -0.114 0.000 2.758 109 N HA -0.236 4.502 4.740 -0.002 0.000 0.248 109 N C -0.332 175.186 175.510 0.014 0.000 1.076 109 N CA 1.027 54.021 53.050 -0.093 0.000 0.696 109 N CB -1.492 36.980 38.487 -0.026 0.000 0.979 109 N HN 0.627 nan 8.380 nan 0.000 0.550 110 Y N -3.096 117.259 120.300 0.093 0.000 2.467 110 Y HA 0.316 4.864 4.550 -0.003 0.000 0.250 110 Y C 1.132 177.159 175.900 0.211 0.000 1.155 110 Y CA -0.154 58.052 58.100 0.177 0.000 1.249 110 Y CB -0.233 38.309 38.460 0.136 0.000 1.146 110 Y HN 0.120 nan 8.280 nan 0.000 0.524 111 T N -1.749 112.828 114.554 0.039 0.000 2.828 111 T HA 0.230 4.579 4.350 -0.002 0.000 0.290 111 T C 1.197 176.024 174.700 0.211 0.000 1.019 111 T CA -0.423 61.758 62.100 0.135 0.000 1.031 111 T CB 1.202 70.062 68.868 -0.013 0.000 1.001 111 T HN 0.326 nan 8.240 nan 0.000 0.531 112 I N 0.436 121.146 120.570 0.233 0.000 2.226 112 I HA -0.123 4.045 4.170 -0.002 0.000 0.245 112 I C 2.891 178.996 176.117 -0.020 0.000 1.100 112 I CA 1.770 63.294 61.300 0.373 0.000 1.374 112 I CB -0.419 37.809 38.000 0.379 0.000 1.057 112 I HN 0.903 nan 8.210 nan 0.000 0.413 113 E N 1.053 120.962 120.200 -0.485 0.000 2.058 113 E HA -0.270 4.078 4.350 -0.002 0.000 0.194 113 E C 1.663 178.115 176.600 -0.247 0.000 0.997 113 E CA 1.711 57.720 56.400 -0.651 0.000 0.801 113 E CB 0.072 29.377 29.700 -0.659 0.000 0.746 113 E HN 0.412 nan 8.360 nan 0.000 0.450 114 D N 0.152 120.464 120.400 -0.146 0.000 2.117 114 D HA -0.141 4.498 4.640 -0.002 0.000 0.198 114 D C 1.983 178.245 176.300 -0.063 0.000 0.982 114 D CA 0.862 54.803 54.000 -0.097 0.000 0.828 114 D CB -0.326 40.412 40.800 -0.103 0.000 0.967 114 D HN 0.131 nan 8.370 nan 0.000 0.464 115 V N 0.869 120.793 119.914 0.017 0.000 2.515 115 V HA -0.168 3.951 4.120 -0.002 0.000 0.250 115 V C 2.172 178.142 176.094 -0.207 0.000 1.058 115 V CA 1.939 64.242 62.300 0.006 0.000 1.064 115 V CB -0.340 31.607 31.823 0.207 0.000 0.675 115 V HN 0.156 nan 8.190 nan 0.000 0.461 116 A N 0.260 122.880 122.820 -0.334 0.000 1.858 116 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 116 A C 2.046 179.405 177.584 -0.375 0.000 1.190 116 A CA 1.954 53.545 52.037 -0.744 0.000 0.617 116 A CB -0.874 17.612 19.000 -0.856 0.000 0.827 116 A HN 0.621 nan 8.150 nan 0.000 0.443 117 N N -0.194 118.382 118.700 -0.207 0.000 2.094 117 N HA -0.173 4.566 4.740 -0.002 0.000 0.191 117 N C 1.641 177.104 175.510 -0.078 0.000 1.023 117 N CA 1.669 54.669 53.050 -0.083 0.000 0.857 117 N CB -0.582 37.867 38.487 -0.064 0.000 1.013 117 N HN 0.419 nan 8.380 nan 0.000 0.426 118 L N 1.315 122.478 121.223 -0.101 0.000 2.017 118 L HA -0.008 4.330 4.340 -0.002 0.000 0.208 118 L C 2.101 178.914 176.870 -0.096 0.000 1.073 118 L CA 1.183 55.968 54.840 -0.091 0.000 0.745 118 L CB -0.471 41.552 42.059 -0.060 0.000 0.894 118 L HN 0.085 nan 8.230 nan 0.000 0.432 119 I N -1.023 119.494 120.570 -0.089 0.000 2.208 119 I HA -0.351 3.817 4.170 -0.002 0.000 0.245 119 I C 2.516 178.662 176.117 0.049 0.000 1.097 119 I CA 1.610 62.915 61.300 0.007 0.000 1.363 119 I CB -0.446 37.498 38.000 -0.094 0.000 1.051 119 I HN 0.452 nan 8.210 nan 0.000 0.413 120 H N 0.623 119.621 119.070 -0.120 0.000 2.423 120 H HA -0.123 4.431 4.556 -0.002 0.000 0.297 120 H C 2.158 177.433 175.328 -0.089 0.000 1.075 120 H CA 1.445 57.438 56.048 -0.093 0.000 1.342 120 H CB 0.114 29.798 29.762 -0.130 0.000 1.395 120 H HN 0.231 nan 8.280 nan 0.000 0.530 121 Q N 0.794 120.435 119.800 -0.265 0.000 2.020 121 Q HA -0.075 4.263 4.340 -0.002 0.000 0.198 121 Q C 2.260 178.081 176.000 -0.298 0.000 0.974 121 Q CA 1.153 56.770 55.803 -0.309 0.000 0.829 121 Q CB -0.155 28.454 28.738 -0.214 0.000 0.894 121 Q HN 0.498 nan 8.270 nan 0.000 0.433 122 K N -0.339 119.840 120.400 -0.369 0.000 2.057 122 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 122 K C 1.513 177.702 176.600 -0.685 0.000 1.049 122 K CA 1.384 57.279 56.287 -0.654 0.000 0.931 122 K CB 0.034 31.875 32.500 -1.099 0.000 0.714 122 K HN 0.237 nan 8.250 nan 0.000 0.440 123 Y N -1.073 119.203 120.300 -0.040 0.000 2.471 123 Y HA 0.246 4.795 4.550 -0.002 0.000 0.249 123 Y C 0.999 176.903 175.900 0.006 0.000 1.116 123 Y CA 0.098 58.191 58.100 -0.011 0.000 1.240 123 Y CB 0.840 39.305 38.460 0.008 0.000 1.251 123 Y HN 0.210 nan 8.280 nan 0.000 0.527 124 G N 1.282 110.141 108.800 0.098 0.000 2.642 124 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.231 124 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.231 124 G C -0.491 174.576 174.900 0.278 0.000 1.338 124 G CA -0.776 44.419 45.100 0.159 0.000 0.883 124 G HN 0.147 nan 8.290 nan 0.000 0.570 125 K N 0.383 120.917 120.400 0.224 0.000 2.326 125 K HA 0.482 4.801 4.320 -0.002 0.000 0.275 125 K C 1.095 177.751 176.600 0.093 0.000 1.018 125 K CA 0.342 56.697 56.287 0.113 0.000 0.962 125 K CB 0.866 33.392 32.500 0.042 0.000 0.953 125 K HN 0.670 nan 8.250 nan 0.000 0.475 126 I N -1.148 119.471 120.570 0.082 0.000 3.062 126 I HA 0.270 4.438 4.170 -0.002 0.000 0.316 126 I C 0.058 176.215 176.117 0.067 0.000 1.041 126 I CA -0.782 60.571 61.300 0.088 0.000 1.069 126 I CB 1.429 39.508 38.000 0.132 0.000 1.300 126 I HN 0.410 nan 8.210 nan 0.000 0.518 127 N N 1.316 120.049 118.700 0.056 0.000 2.463 127 N HA 0.355 5.094 4.740 -0.002 0.000 0.183 127 N C -0.495 175.033 175.510 0.029 0.000 1.064 127 N CA 0.643 53.713 53.050 0.034 0.000 0.879 127 N CB 0.378 38.877 38.487 0.020 0.000 1.148 127 N HN 0.568 nan 8.380 nan 0.000 0.451 128 M N 0.351 119.976 119.600 0.042 0.000 2.518 128 M HA 0.452 4.931 4.480 -0.002 0.000 0.300 128 M C -1.778 174.544 176.300 0.037 0.000 1.175 128 M CA -0.951 54.362 55.300 0.021 0.000 0.890 128 M CB 3.261 35.865 32.600 0.005 0.000 1.710 128 M HN -0.157 nan 8.290 nan 0.000 0.453 129 L N 2.369 123.584 121.223 -0.012 0.000 2.505 129 L HA 0.745 5.084 4.340 -0.002 0.000 0.266 129 L C -1.998 174.809 176.870 -0.106 0.000 0.954 129 L CA -0.446 54.356 54.840 -0.064 0.000 0.852 129 L CB 2.152 44.147 42.059 -0.107 0.000 1.282 129 L HN 0.507 nan 8.230 nan 0.000 0.403 130 V N 4.342 124.159 119.914 -0.162 0.000 2.444 130 V HA 0.375 4.494 4.120 -0.002 0.000 0.294 130 V C -0.851 175.127 176.094 -0.193 0.000 1.022 130 V CA -0.523 61.686 62.300 -0.151 0.000 0.850 130 V CB 1.464 33.198 31.823 -0.149 0.000 0.992 130 V HN 0.877 nan 8.190 nan 0.000 0.426 131 H N 3.154 122.101 119.070 -0.204 0.000 2.690 131 H HA 0.467 5.021 4.556 -0.003 0.000 0.289 131 H C 0.217 175.462 175.328 -0.137 0.000 1.089 131 H CA 0.124 56.063 56.048 -0.181 0.000 1.299 131 H CB 1.143 30.824 29.762 -0.135 0.000 1.405 131 H HN 0.608 nan 8.280 nan 0.000 0.463 132 S N 6.507 122.051 115.700 -0.259 0.000 2.272 132 S HA 0.311 4.780 4.470 -0.002 0.000 0.207 132 S C -1.477 173.007 174.600 -0.193 0.000 1.336 132 S CA -0.702 57.408 58.200 -0.149 0.000 1.259 132 S CB -0.913 62.209 63.200 -0.129 0.000 1.130 132 S HN 0.625 nan 8.310 nan 0.000 0.444 133 L N -0.332 120.736 121.223 -0.258 0.000 2.506 133 L HA 1.091 5.429 4.340 -0.002 0.000 0.257 133 L C -1.052 175.727 176.870 -0.151 0.000 0.964 133 L CA -0.761 53.922 54.840 -0.262 0.000 0.836 133 L CB 1.405 43.238 42.059 -0.377 0.000 1.384 133 L HN 0.148 nan 8.230 nan 0.000 0.410 134 A N 1.799 124.525 122.820 -0.157 0.000 2.605 134 A HA 0.847 5.166 4.320 -0.002 0.000 0.294 134 A C -1.694 175.770 177.584 -0.201 0.000 1.062 134 A CA -0.457 51.509 52.037 -0.119 0.000 0.682 134 A CB 1.635 20.608 19.000 -0.045 0.000 1.278 134 A HN 0.980 nan 8.150 nan 0.000 0.410 135 N N -1.045 117.538 118.700 -0.194 0.000 2.484 135 N HA 0.720 5.458 4.740 -0.002 0.000 0.269 135 N C -1.310 174.103 175.510 -0.163 0.000 1.237 135 N CA 0.037 52.962 53.050 -0.209 0.000 0.838 135 N CB 2.154 40.464 38.487 -0.296 0.000 1.593 135 N HN 1.522 nan 8.380 nan 0.000 0.485 136 A N 1.814 124.549 122.820 -0.143 0.000 2.512 136 A HA 0.244 4.562 4.320 -0.002 0.000 0.290 136 A C -0.138 177.389 177.584 -0.094 0.000 1.041 136 A CA -0.516 51.443 52.037 -0.130 0.000 0.911 136 A CB 1.289 20.182 19.000 -0.178 0.000 1.407 136 A HN 0.686 nan 8.150 nan 0.000 0.398 137 K N 1.179 121.544 120.400 -0.058 0.000 2.211 137 K HA -0.008 4.311 4.320 -0.002 0.000 0.203 137 K C 0.806 177.386 176.600 -0.032 0.000 1.050 137 K CA 2.180 58.450 56.287 -0.028 0.000 0.945 137 K CB 0.164 32.661 32.500 -0.005 0.000 0.732 137 K HN 0.751 nan 8.250 nan 0.000 0.451 138 E N -0.334 119.840 120.200 -0.044 0.000 2.499 138 E HA 0.008 4.357 4.350 -0.002 0.000 0.199 138 E C 0.971 177.531 176.600 -0.066 0.000 1.016 138 E CA -0.108 56.269 56.400 -0.037 0.000 0.933 138 E CB 0.515 30.206 29.700 -0.015 0.000 1.050 138 E HN 0.032 nan 8.360 nan 0.000 0.462 139 V N 1.230 121.082 119.914 -0.104 0.000 2.439 139 V HA -0.366 3.753 4.120 -0.002 0.000 0.253 139 V C 1.830 177.846 176.094 -0.130 0.000 1.074 139 V CA 2.109 64.312 62.300 -0.161 0.000 1.076 139 V CB -0.128 31.571 31.823 -0.207 0.000 0.664 139 V HN 0.391 nan 8.190 nan 0.000 0.461 140 Q N -0.446 119.305 119.800 -0.081 0.000 2.369 140 Q HA -0.020 4.318 4.340 -0.002 0.000 0.206 140 Q C 0.524 176.501 176.000 -0.038 0.000 0.963 140 Q CA 0.612 56.383 55.803 -0.054 0.000 0.894 140 Q CB 0.037 28.758 28.738 -0.028 0.000 0.965 140 Q HN 0.613 nan 8.270 nan 0.000 0.475 141 K N 2.294 122.672 120.400 -0.037 0.000 2.130 141 K HA 0.108 4.427 4.320 -0.002 0.000 0.268 141 K C -0.524 176.066 176.600 -0.018 0.000 0.983 141 K CA -0.626 55.649 56.287 -0.019 0.000 0.893 141 K CB 0.889 33.383 32.500 -0.010 0.000 1.066 141 K HN 0.005 nan 8.250 nan 0.000 0.450 142 D N 1.527 121.925 120.400 -0.004 0.000 2.382 142 D HA -0.086 4.553 4.640 -0.002 0.000 0.240 142 D C 0.961 177.270 176.300 0.016 0.000 1.146 142 D CA -0.432 53.571 54.000 0.006 0.000 0.897 142 D CB 0.677 41.483 40.800 0.011 0.000 1.197 142 D HN 0.307 nan 8.370 nan 0.000 0.432 143 L N 1.902 123.143 121.223 0.030 0.000 2.042 143 L HA -0.114 4.225 4.340 -0.002 0.000 0.210 143 L C 2.036 178.928 176.870 0.036 0.000 1.076 143 L CA 1.517 56.389 54.840 0.053 0.000 0.749 143 L CB -1.014 41.088 42.059 0.071 0.000 0.893 143 L HN 0.662 nan 8.230 nan 0.000 0.432 144 L N -0.263 120.972 121.223 0.020 0.000 2.127 144 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 144 L C 1.609 178.478 176.870 -0.001 0.000 1.089 144 L CA 1.756 56.598 54.840 0.004 0.000 0.757 144 L CB -0.678 41.383 42.059 0.003 0.000 0.899 144 L HN 0.431 nan 8.230 nan 0.000 0.434 145 N N -0.998 117.705 118.700 0.005 0.000 2.273 145 N HA 0.098 4.836 4.740 -0.002 0.000 0.231 145 N C -0.317 175.198 175.510 0.008 0.000 1.134 145 N CA 0.094 53.146 53.050 0.003 0.000 0.856 145 N CB 0.271 38.759 38.487 0.003 0.000 1.068 145 N HN 0.263 nan 8.380 nan 0.000 0.510 146 T N 0.866 115.432 114.554 0.019 0.000 2.806 146 T HA 0.188 4.537 4.350 -0.002 0.000 0.290 146 T C 0.877 175.597 174.700 0.032 0.000 0.966 146 T CA -0.445 61.677 62.100 0.036 0.000 1.060 146 T CB 1.492 70.405 68.868 0.075 0.000 0.927 146 T HN 0.169 nan 8.240 nan 0.000 0.485 147 S N 3.073 118.793 115.700 0.032 0.000 2.624 147 S HA 0.283 4.752 4.470 -0.002 0.000 0.263 147 S C 1.408 176.033 174.600 0.042 0.000 1.287 147 S CA -0.767 57.446 58.200 0.022 0.000 0.990 147 S CB 0.964 64.175 63.200 0.017 0.000 0.950 147 S HN 0.761 nan 8.310 nan 0.000 0.561 148 R N 0.888 121.399 120.500 0.019 0.000 2.073 148 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 148 R C 2.191 178.534 176.300 0.071 0.000 1.134 148 R CA 1.725 57.842 56.100 0.029 0.000 0.952 148 R CB -0.434 29.864 30.300 -0.002 0.000 0.850 148 R HN 0.778 nan 8.270 nan 0.000 0.433 149 K N -0.713 119.714 120.400 0.044 0.000 2.063 149 K HA -0.106 4.212 4.320 -0.002 0.000 0.208 149 K C 2.036 178.664 176.600 0.046 0.000 1.048 149 K CA 1.510 57.821 56.287 0.039 0.000 0.928 149 K CB -0.391 32.123 32.500 0.023 0.000 0.713 149 K HN 0.381 nan 8.250 nan 0.000 0.442 150 G N 0.404 109.234 108.800 0.050 0.000 2.459 150 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.217 150 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.217 150 G C 1.423 176.359 174.900 0.060 0.000 1.183 150 G CA 1.079 46.203 45.100 0.041 0.000 0.776 150 G HN 0.329 nan 8.290 nan 0.000 0.552 151 Y N 1.054 121.337 120.300 -0.029 0.000 2.128 151 Y HA -0.076 4.473 4.550 -0.002 0.000 0.284 151 Y C 2.641 178.527 175.900 -0.024 0.000 1.154 151 Y CA 1.582 59.665 58.100 -0.027 0.000 1.149 151 Y CB -0.147 38.301 38.460 -0.020 0.000 0.976 151 Y HN 0.112 nan 8.280 nan 0.000 0.505 152 L N -0.387 120.928 121.223 0.154 0.000 2.156 152 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 152 L C 2.063 178.922 176.870 -0.019 0.000 1.095 152 L CA 1.526 56.408 54.840 0.069 0.000 0.770 152 L CB -0.561 41.548 42.059 0.083 0.000 0.914 152 L HN 0.231 nan 8.230 nan 0.000 0.439 153 D N 0.297 120.684 120.400 -0.022 0.000 2.097 153 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 153 D C 2.210 178.459 176.300 -0.085 0.000 0.989 153 D CA 1.417 55.388 54.000 -0.048 0.000 0.827 153 D CB 0.166 40.945 40.800 -0.035 0.000 0.966 153 D HN 0.235 nan 8.370 nan 0.000 0.456 154 A N 0.400 123.147 122.820 -0.121 0.000 1.883 154 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 154 A C 2.244 179.737 177.584 -0.152 0.000 1.186 154 A CA 1.101 53.041 52.037 -0.163 0.000 0.624 154 A CB -0.805 18.059 19.000 -0.227 0.000 0.822 154 A HN 0.343 nan 8.150 nan 0.000 0.444 155 L N -0.447 120.666 121.223 -0.184 0.000 2.017 155 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 155 L C 2.853 179.714 176.870 -0.015 0.000 1.073 155 L CA 2.151 56.919 54.840 -0.120 0.000 0.745 155 L CB -1.517 40.460 42.059 -0.138 0.000 0.894 155 L HN 0.527 nan 8.230 nan 0.000 0.432 156 S N -0.341 115.349 115.700 -0.017 0.000 2.359 156 S HA -0.198 4.271 4.470 -0.002 0.000 0.223 156 S C 1.963 176.592 174.600 0.048 0.000 1.039 156 S CA 1.485 59.700 58.200 0.025 0.000 1.042 156 S CB 0.109 63.290 63.200 -0.031 0.000 0.915 156 S HN 0.317 nan 8.310 nan 0.000 0.439 157 K N 0.713 121.097 120.400 -0.027 0.000 2.137 157 K HA 0.223 4.542 4.320 -0.002 0.000 0.202 157 K C 2.255 178.851 176.600 -0.007 0.000 1.052 157 K CA 1.048 57.300 56.287 -0.059 0.000 0.961 157 K CB -0.702 31.712 32.500 -0.144 0.000 0.741 157 K HN 0.359 nan 8.250 nan 0.000 0.452 158 S N 0.356 116.054 115.700 -0.003 0.000 2.492 158 S HA 0.103 4.571 4.470 -0.002 0.000 0.218 158 S C 1.730 176.363 174.600 0.055 0.000 1.016 158 S CA 0.248 58.477 58.200 0.049 0.000 0.916 158 S CB 0.413 63.605 63.200 -0.013 0.000 0.791 158 S HN 0.149 nan 8.310 nan 0.000 0.513 159 S N 0.023 115.738 115.700 0.024 0.000 3.066 159 S HA 0.202 4.670 4.470 -0.002 0.000 0.235 159 S C 1.412 176.015 174.600 0.006 0.000 0.995 159 S CA -0.231 57.962 58.200 -0.012 0.000 0.835 159 S CB -0.659 62.540 63.200 -0.002 0.000 0.814 159 S HN 0.466 nan 8.310 nan 0.000 0.594 160 Y N 3.946 124.237 120.300 -0.016 0.000 2.274 160 Y HA -0.194 4.355 4.550 -0.002 0.000 0.290 160 Y C 2.553 178.481 175.900 0.048 0.000 1.145 160 Y CA 1.494 59.600 58.100 0.011 0.000 1.203 160 Y CB -0.569 37.902 38.460 0.019 0.000 0.984 160 Y HN 0.384 nan 8.280 nan 0.000 0.533 161 S N -0.005 115.761 115.700 0.110 0.000 2.387 161 S HA -0.285 4.184 4.470 -0.002 0.000 0.230 161 S C 1.950 176.602 174.600 0.087 0.000 1.035 161 S CA 1.506 59.798 58.200 0.155 0.000 1.014 161 S CB -1.192 62.171 63.200 0.272 0.000 0.836 161 S HN 0.501 nan 8.310 nan 0.000 0.466 162 L N 1.622 122.777 121.223 -0.113 0.000 2.017 162 L HA 0.097 4.436 4.340 -0.002 0.000 0.208 162 L C 2.263 179.016 176.870 -0.196 0.000 1.073 162 L CA 1.494 56.163 54.840 -0.285 0.000 0.745 162 L CB -0.596 41.128 42.059 -0.559 0.000 0.894 162 L HN 0.334 nan 8.230 nan 0.000 0.432 163 I N -1.154 119.240 120.570 -0.294 0.000 2.163 163 I HA -0.338 3.831 4.170 -0.002 0.000 0.243 163 I C 2.700 178.639 176.117 -0.297 0.000 1.085 163 I CA 1.667 62.771 61.300 -0.327 0.000 1.347 163 I CB -0.598 37.103 38.000 -0.497 0.000 1.044 163 I HN 0.362 nan 8.210 nan 0.000 0.408 164 S N 0.843 116.305 115.700 -0.396 0.000 2.356 164 S HA -0.140 4.328 4.470 -0.002 0.000 0.223 164 S C 2.096 176.839 174.600 0.238 0.000 1.032 164 S CA 1.247 59.428 58.200 -0.032 0.000 1.005 164 S CB -0.339 62.945 63.200 0.140 0.000 0.867 164 S HN 0.297 nan 8.310 nan 0.000 0.449 165 L N 0.774 122.123 121.223 0.209 0.000 2.013 165 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 165 L C 2.814 179.803 176.870 0.199 0.000 1.073 165 L CA 1.606 56.593 54.840 0.244 0.000 0.753 165 L CB -0.814 41.287 42.059 0.070 0.000 0.890 165 L HN 0.481 nan 8.230 nan 0.000 0.432 166 C N -0.493 118.836 119.300 0.049 0.000 2.413 166 C HA -0.213 4.245 4.460 -0.002 0.000 0.277 166 C C 2.898 177.900 174.990 0.021 0.000 1.228 166 C CA 1.013 60.041 59.018 0.017 0.000 1.731 166 C CB -0.825 26.889 27.740 -0.043 0.000 2.042 166 C HN 0.478 nan 8.230 nan 0.000 0.468 167 K N -0.270 120.111 120.400 -0.031 0.000 2.044 167 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 167 K C 1.820 178.326 176.600 -0.157 0.000 1.049 167 K CA 2.038 58.237 56.287 -0.146 0.000 0.927 167 K CB -0.445 31.900 32.500 -0.259 0.000 0.713 167 K HN 0.654 nan 8.250 nan 0.000 0.443 168 Y N -1.151 119.209 120.300 0.099 0.000 2.420 168 Y HA -0.050 4.499 4.550 -0.003 0.000 0.292 168 Y C 1.766 177.670 175.900 0.007 0.000 1.119 168 Y CA 0.547 58.692 58.100 0.075 0.000 1.229 168 Y CB 0.136 38.681 38.460 0.141 0.000 1.026 168 Y HN -0.003 nan 8.280 nan 0.000 0.554 169 F N -2.301 117.687 119.950 0.063 0.000 2.789 169 F HA -0.007 4.519 4.527 -0.002 0.000 0.300 169 F C 1.999 177.728 175.800 -0.117 0.000 1.132 169 F CA 0.088 58.078 58.000 -0.016 0.000 1.404 169 F CB -0.385 38.623 39.000 0.013 0.000 1.114 169 F HN -0.179 nan 8.300 nan 0.000 0.584 170 V N 0.618 120.499 119.914 -0.056 0.000 2.427 170 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 170 V C 1.827 177.727 176.094 -0.324 0.000 1.051 170 V CA 1.899 64.013 62.300 -0.310 0.000 1.048 170 V CB -0.270 31.196 31.823 -0.595 0.000 0.666 170 V HN 0.317 nan 8.190 nan 0.000 0.456 171 N N 0.364 118.925 118.700 -0.232 0.000 2.467 171 N HA 0.063 4.801 4.740 -0.002 0.000 0.184 171 N C 1.260 176.622 175.510 -0.247 0.000 1.106 171 N CA 1.196 54.132 53.050 -0.190 0.000 0.892 171 N CB 0.183 38.590 38.487 -0.132 0.000 0.969 171 N HN 0.753 nan 8.380 nan 0.000 0.454 172 I N -3.229 117.178 120.570 -0.271 0.000 3.877 172 I HA 0.371 4.540 4.170 -0.002 0.000 0.332 172 I C -0.088 175.940 176.117 -0.148 0.000 1.525 172 I CA -0.132 60.955 61.300 -0.355 0.000 1.146 172 I CB 0.124 37.858 38.000 -0.443 0.000 1.137 172 I HN -0.231 nan 8.210 nan 0.000 0.424 173 M N 1.214 120.759 119.600 -0.092 0.000 2.465 173 M HA 0.487 4.966 4.480 -0.002 0.000 0.316 173 M C -0.365 175.923 176.300 -0.019 0.000 1.121 173 M CA -0.630 54.658 55.300 -0.020 0.000 0.934 173 M CB 2.420 35.024 32.600 0.007 0.000 1.692 173 M HN 0.011 nan 8.290 nan 0.000 0.444 174 K N 2.488 122.893 120.400 0.008 0.000 2.258 174 K HA 0.316 4.634 4.320 -0.002 0.000 0.264 174 K C -2.283 174.331 176.600 0.023 0.000 1.007 174 K CA -1.202 55.095 56.287 0.017 0.000 0.941 174 K CB 0.103 32.616 32.500 0.022 0.000 0.966 174 K HN 0.259 nan 8.250 nan 0.000 0.480 175 P HA -0.135 nan 4.420 nan 0.000 0.270 175 P C -0.606 176.708 177.300 0.024 0.000 1.227 175 P CA 0.292 63.416 63.100 0.041 0.000 0.788 175 P CB 0.421 32.144 31.700 0.038 0.000 0.926 176 Q N -2.675 117.138 119.800 0.020 0.000 2.452 176 Q HA -0.165 4.173 4.340 -0.002 0.000 0.248 176 Q C -0.213 175.786 176.000 -0.002 0.000 0.874 176 Q CA 0.735 56.541 55.803 0.005 0.000 1.208 176 Q CB -1.744 26.994 28.738 0.000 0.000 1.569 176 Q HN 0.436 nan 8.270 nan 0.000 0.579 177 S N -0.406 115.297 115.700 0.005 0.000 2.614 177 S HA 0.452 4.920 4.470 -0.002 0.000 0.265 177 S C -0.033 174.559 174.600 -0.014 0.000 1.303 177 S CA -0.250 57.949 58.200 -0.001 0.000 1.000 177 S CB 1.842 65.047 63.200 0.009 0.000 0.935 177 S HN 0.302 nan 8.310 nan 0.000 0.551 178 S N 0.531 116.218 115.700 -0.023 0.000 2.548 178 S HA 0.749 5.218 4.470 -0.002 0.000 0.286 178 S C -1.258 173.318 174.600 -0.039 0.000 1.098 178 S CA -0.730 57.446 58.200 -0.041 0.000 0.930 178 S CB 0.390 63.550 63.200 -0.066 0.000 1.070 178 S HN 0.546 nan 8.310 nan 0.000 0.480 179 I N 4.617 125.159 120.570 -0.048 0.000 2.582 179 I HA 0.570 4.739 4.170 -0.002 0.000 0.292 179 I C -0.603 175.478 176.117 -0.061 0.000 1.066 179 I CA -0.904 60.363 61.300 -0.055 0.000 1.053 179 I CB 1.957 39.924 38.000 -0.055 0.000 1.241 179 I HN 0.661 nan 8.210 nan 0.000 0.421 180 I N 1.932 122.464 120.570 -0.063 0.000 2.785 180 I HA 0.828 4.996 4.170 -0.002 0.000 0.302 180 I C -0.290 175.799 176.117 -0.048 0.000 1.069 180 I CA -0.361 60.902 61.300 -0.060 0.000 1.045 180 I CB 2.293 40.257 38.000 -0.059 0.000 1.236 180 I HN 0.628 nan 8.210 nan 0.000 0.429 181 S N 4.991 120.660 115.700 -0.052 0.000 2.745 181 S HA 0.772 5.240 4.470 -0.002 0.000 0.306 181 S C -0.863 173.720 174.600 -0.028 0.000 1.137 181 S CA -0.938 57.253 58.200 -0.016 0.000 0.900 181 S CB 1.921 65.060 63.200 -0.102 0.000 1.176 181 S HN 0.697 nan 8.310 nan 0.000 0.520 182 L N 0.968 122.197 121.223 0.011 0.000 2.341 182 L HA 0.678 5.017 4.340 -0.002 0.000 0.278 182 L C 0.068 176.942 176.870 0.007 0.000 1.005 182 L CA -0.434 54.388 54.840 -0.032 0.000 0.818 182 L CB 2.073 44.106 42.059 -0.044 0.000 1.259 182 L HN 0.900 nan 8.230 nan 0.000 0.418 183 T N 0.824 115.366 114.554 -0.020 0.000 2.858 183 T HA 0.600 4.949 4.350 -0.002 0.000 0.285 183 T C -1.842 172.925 174.700 0.111 0.000 1.052 183 T CA -0.286 61.837 62.100 0.038 0.000 1.009 183 T CB 1.690 70.546 68.868 -0.020 0.000 1.241 183 T HN 0.373 nan 8.240 nan 0.000 0.542 184 Y N 0.234 120.516 120.300 -0.029 0.000 2.492 184 Y HA 0.417 4.965 4.550 -0.003 0.000 0.346 184 Y C 0.720 176.609 175.900 -0.020 0.000 0.997 184 Y CA -1.134 56.935 58.100 -0.052 0.000 1.025 184 Y CB 1.497 39.874 38.460 -0.139 0.000 1.263 184 Y HN 0.916 nan 8.280 nan 0.000 0.454 185 H N 3.721 122.388 119.070 -0.672 0.000 2.518 185 H HA -0.079 4.476 4.556 -0.001 0.000 0.294 185 H C 1.741 176.788 175.328 -0.467 0.000 1.083 185 H CA 1.736 57.536 56.048 -0.414 0.000 1.264 185 H CB 0.076 29.691 29.762 -0.246 0.000 1.370 185 H HN 0.747 nan 8.280 nan 0.000 0.560 186 A N -0.258 122.089 122.820 -0.789 0.000 2.032 186 A HA -0.237 4.082 4.320 -0.002 0.000 0.221 186 A C 2.628 180.109 177.584 -0.171 0.000 1.165 186 A CA 1.821 53.606 52.037 -0.421 0.000 0.645 186 A CB -0.936 17.796 19.000 -0.446 0.000 0.807 186 A HN 0.666 nan 8.150 nan 0.000 0.453 187 S N -1.074 114.551 115.700 -0.124 0.000 2.383 187 S HA -0.207 4.262 4.470 -0.002 0.000 0.229 187 S C 1.730 176.272 174.600 -0.097 0.000 1.030 187 S CA 1.511 59.683 58.200 -0.045 0.000 1.002 187 S CB -0.248 62.947 63.200 -0.010 0.000 0.829 187 S HN 0.603 nan 8.310 nan 0.000 0.467 188 Q N 0.301 119.967 119.800 -0.223 0.000 2.378 188 Q HA 0.398 4.736 4.340 -0.002 0.000 0.229 188 Q C -0.022 175.804 176.000 -0.291 0.000 0.882 188 Q CA 0.633 56.302 55.803 -0.223 0.000 0.936 188 Q CB 0.396 29.022 28.738 -0.187 0.000 1.092 188 Q HN 0.474 nan 8.270 nan 0.000 0.535 189 K N 0.430 120.571 120.400 -0.432 0.000 2.477 189 K HA 0.431 4.749 4.320 -0.002 0.000 0.255 189 K C -0.766 175.729 176.600 -0.176 0.000 0.952 189 K CA -0.846 55.276 56.287 -0.276 0.000 0.826 189 K CB 2.841 35.166 32.500 -0.293 0.000 1.331 189 K HN -0.238 nan 8.250 nan 0.000 0.437 190 V N 2.023 121.894 119.914 -0.073 0.000 2.470 190 V HA 0.134 4.253 4.120 -0.002 0.000 0.276 190 V C -0.060 176.038 176.094 0.008 0.000 1.040 190 V CA -0.519 61.771 62.300 -0.017 0.000 1.008 190 V CB 1.001 32.828 31.823 0.007 0.000 0.990 190 V HN 0.365 nan 8.190 nan 0.000 0.477 191 V N 8.168 128.114 119.914 0.055 0.000 2.284 191 V HA 0.315 4.433 4.120 -0.002 0.000 0.274 191 V C -2.224 173.989 176.094 0.199 0.000 1.023 191 V CA -1.725 60.666 62.300 0.152 0.000 0.808 191 V CB 1.397 33.356 31.823 0.228 0.000 1.035 191 V HN 0.770 nan 8.190 nan 0.000 0.445 192 P HA 0.367 nan 4.420 nan 0.000 0.268 192 P C 1.057 178.464 177.300 0.177 0.000 1.204 192 P CA 1.027 64.203 63.100 0.127 0.000 0.768 192 P CB 0.987 32.732 31.700 0.076 0.000 0.842 193 G N 1.790 110.645 108.800 0.091 0.000 2.279 193 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.223 193 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.223 193 G C 0.145 174.933 174.900 -0.187 0.000 1.015 193 G CA -0.377 44.719 45.100 -0.006 0.000 0.621 193 G HN 0.552 nan 8.290 nan 0.000 0.506 194 Y N 3.193 123.357 120.300 -0.227 0.000 2.724 194 Y HA 0.470 5.019 4.550 -0.002 0.000 0.354 194 Y C 1.411 177.251 175.900 -0.100 0.000 1.270 194 Y CA 0.165 58.136 58.100 -0.214 0.000 1.902 194 Y CB -0.396 38.061 38.460 -0.004 0.000 1.981 194 Y HN 0.400 nan 8.280 nan 0.000 0.428 195 G N 0.232 108.925 108.800 -0.178 0.000 2.531 195 G HA2 0.401 4.360 3.960 -0.002 0.000 0.281 195 G HA3 0.401 4.360 3.960 -0.002 0.000 0.281 195 G C 0.771 175.572 174.900 -0.165 0.000 1.382 195 G CA -0.371 44.661 45.100 -0.114 0.000 1.045 195 G HN 0.859 nan 8.290 nan 0.000 0.533 196 G N -2.156 106.592 108.800 -0.086 0.000 2.203 196 G HA2 0.214 4.173 3.960 -0.002 0.000 0.263 196 G HA3 0.214 4.173 3.960 -0.002 0.000 0.263 196 G C 1.477 176.326 174.900 -0.086 0.000 1.012 196 G CA 1.228 46.283 45.100 -0.076 0.000 0.749 196 G HN 2.508 nan 8.290 nan 0.000 0.512 197 G N -1.739 107.026 108.800 -0.059 0.000 2.179 197 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 197 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 197 G C 1.310 176.072 174.900 -0.231 0.000 0.977 197 G CA 1.170 46.175 45.100 -0.159 0.000 0.641 197 G HN 0.650 nan 8.290 nan 0.000 0.533 198 M N 1.532 120.976 119.600 -0.259 0.000 2.117 198 M HA -0.084 4.395 4.480 -0.002 0.000 0.262 198 M C 2.939 179.207 176.300 -0.052 0.000 1.065 198 M CA 2.370 57.472 55.300 -0.330 0.000 1.114 198 M CB -1.504 30.588 32.600 -0.846 0.000 1.361 198 M HN 0.753 nan 8.290 nan 0.000 0.408 199 S N 0.393 116.156 115.700 0.105 0.000 2.365 199 S HA -0.151 4.317 4.470 -0.002 0.000 0.225 199 S C 2.027 176.697 174.600 0.117 0.000 1.039 199 S CA 1.967 60.335 58.200 0.280 0.000 1.033 199 S CB -0.901 62.444 63.200 0.241 0.000 0.887 199 S HN 0.466 nan 8.310 nan 0.000 0.447 200 S N 2.841 118.563 115.700 0.036 0.000 2.382 200 S HA 0.096 4.565 4.470 -0.002 0.000 0.228 200 S C 2.308 176.874 174.600 -0.056 0.000 1.027 200 S CA 1.013 59.211 58.200 -0.003 0.000 0.991 200 S CB -0.900 62.267 63.200 -0.055 0.000 0.823 200 S HN 0.814 nan 8.310 nan 0.000 0.469 201 A N 1.934 124.692 122.820 -0.104 0.000 1.930 201 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 201 A C 2.087 179.668 177.584 -0.006 0.000 1.175 201 A CA 1.068 53.053 52.037 -0.085 0.000 0.627 201 A CB -0.235 18.695 19.000 -0.117 0.000 0.815 201 A HN 0.219 nan 8.150 nan 0.000 0.443 202 K N 0.044 120.479 120.400 0.058 0.000 2.103 202 K HA 0.088 4.406 4.320 -0.002 0.000 0.204 202 K C 2.251 178.874 176.600 0.039 0.000 1.052 202 K CA 1.181 57.515 56.287 0.079 0.000 0.945 202 K CB -0.920 31.682 32.500 0.170 0.000 0.722 202 K HN 0.411 nan 8.250 nan 0.000 0.443 203 A N 1.821 124.664 122.820 0.039 0.000 1.892 203 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 203 A C 2.450 180.044 177.584 0.017 0.000 1.188 203 A CA 2.472 54.523 52.037 0.025 0.000 0.631 203 A CB -0.741 18.277 19.000 0.031 0.000 0.822 203 A HN 0.308 nan 8.150 nan 0.000 0.447 204 A N -0.574 122.254 122.820 0.013 0.000 1.877 204 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 204 A C 2.228 179.810 177.584 -0.004 0.000 1.186 204 A CA 1.540 53.583 52.037 0.010 0.000 0.620 204 A CB -0.688 18.316 19.000 0.008 0.000 0.822 204 A HN 0.722 nan 8.150 nan 0.000 0.443 205 L N -0.356 120.856 121.223 -0.018 0.000 2.079 205 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 205 L C 2.363 179.209 176.870 -0.039 0.000 1.081 205 L CA 2.268 57.079 54.840 -0.047 0.000 0.752 205 L CB -0.307 41.718 42.059 -0.056 0.000 0.896 205 L HN 0.519 nan 8.230 nan 0.000 0.433 206 E N -1.157 119.032 120.200 -0.019 0.000 2.072 206 E HA -0.200 4.149 4.350 -0.002 0.000 0.190 206 E C 2.248 178.845 176.600 -0.005 0.000 0.982 206 E CA 1.195 57.586 56.400 -0.015 0.000 0.803 206 E CB -0.089 29.609 29.700 -0.003 0.000 0.755 206 E HN 0.492 nan 8.360 nan 0.000 0.453 207 S N 0.834 116.535 115.700 0.002 0.000 2.355 207 S HA -0.171 4.298 4.470 -0.002 0.000 0.222 207 S C 1.496 176.102 174.600 0.010 0.000 1.031 207 S CA 1.474 59.679 58.200 0.008 0.000 0.993 207 S CB -0.219 62.991 63.200 0.015 0.000 0.859 207 S HN 0.137 nan 8.310 nan 0.000 0.453 208 D N 0.778 121.181 120.400 0.005 0.000 2.178 208 D HA -0.048 4.591 4.640 -0.002 0.000 0.201 208 D C 2.014 178.314 176.300 0.000 0.000 0.980 208 D CA 1.322 55.327 54.000 0.007 0.000 0.842 208 D CB -0.951 39.842 40.800 -0.012 0.000 0.948 208 D HN 0.404 nan 8.370 nan 0.000 0.472 209 T N 0.816 115.359 114.554 -0.019 0.000 2.720 209 T HA -0.150 4.198 4.350 -0.002 0.000 0.268 209 T C 1.993 176.696 174.700 0.005 0.000 1.037 209 T CA 1.030 63.118 62.100 -0.020 0.000 1.144 209 T CB 0.013 68.861 68.868 -0.034 0.000 0.864 209 T HN 0.189 nan 8.240 nan 0.000 0.444 210 R N 0.193 120.700 120.500 0.011 0.000 2.073 210 R HA -0.033 4.305 4.340 -0.002 0.000 0.234 210 R C 2.556 178.880 176.300 0.040 0.000 1.134 210 R CA 1.151 57.263 56.100 0.019 0.000 0.952 210 R CB -0.716 29.587 30.300 0.006 0.000 0.850 210 R HN 0.253 nan 8.270 nan 0.000 0.433 211 V N 1.663 121.606 119.914 0.049 0.000 2.307 211 V HA -0.213 3.906 4.120 -0.002 0.000 0.245 211 V C 2.369 178.566 176.094 0.172 0.000 1.045 211 V CA 1.586 63.940 62.300 0.089 0.000 1.024 211 V CB -0.474 31.418 31.823 0.115 0.000 0.651 211 V HN 0.277 nan 8.190 nan 0.000 0.449 212 L N 0.266 121.575 121.223 0.143 0.000 2.079 212 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 212 L C 2.732 179.671 176.870 0.115 0.000 1.081 212 L CA 1.612 56.537 54.840 0.143 0.000 0.752 212 L CB -0.800 41.293 42.059 0.057 0.000 0.896 212 L HN 0.377 nan 8.230 nan 0.000 0.433 213 A N -0.773 122.092 122.820 0.076 0.000 1.972 213 A HA -0.278 4.040 4.320 -0.002 0.000 0.219 213 A C 2.161 179.783 177.584 0.063 0.000 1.169 213 A CA 1.553 53.623 52.037 0.055 0.000 0.635 213 A CB -0.793 18.229 19.000 0.037 0.000 0.810 213 A HN 0.525 nan 8.150 nan 0.000 0.446 214 Y N -0.137 120.120 120.300 -0.071 0.000 2.109 214 Y HA -0.255 4.293 4.550 -0.003 0.000 0.285 214 Y C 2.637 178.460 175.900 -0.128 0.000 1.131 214 Y CA 2.223 60.236 58.100 -0.146 0.000 1.121 214 Y CB -0.363 37.935 38.460 -0.270 0.000 0.987 214 Y HN 0.442 nan 8.280 nan 0.000 0.495 215 H N 0.312 119.340 119.070 -0.070 0.000 2.321 215 H HA -0.150 4.405 4.556 -0.002 0.000 0.300 215 H C 2.427 177.715 175.328 -0.066 0.000 1.087 215 H CA 2.021 57.978 56.048 -0.151 0.000 1.319 215 H CB -0.572 29.215 29.762 0.042 0.000 1.379 215 H HN 0.405 nan 8.280 nan 0.000 0.501 216 L N -0.134 121.181 121.223 0.153 0.000 2.046 216 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 216 L C 2.832 179.770 176.870 0.112 0.000 1.077 216 L CA 1.094 56.051 54.840 0.194 0.000 0.747 216 L CB -0.716 41.411 42.059 0.114 0.000 0.896 216 L HN 0.295 nan 8.230 nan 0.000 0.432 217 G N -0.402 108.401 108.800 0.004 0.000 2.433 217 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 217 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 217 G C 1.709 176.555 174.900 -0.091 0.000 1.186 217 G CA 0.221 45.300 45.100 -0.034 0.000 0.779 217 G HN 0.128 nan 8.290 nan 0.000 0.543 218 R N 0.583 120.960 120.500 -0.205 0.000 2.081 218 R HA 0.005 4.344 4.340 -0.002 0.000 0.235 218 R C 2.046 178.210 176.300 -0.228 0.000 1.131 218 R CA 1.067 57.021 56.100 -0.244 0.000 0.960 218 R CB -0.633 29.413 30.300 -0.423 0.000 0.856 218 R HN 0.336 nan 8.270 nan 0.000 0.436 219 N N -0.828 117.703 118.700 -0.282 0.000 2.388 219 N HA -0.012 4.726 4.740 -0.002 0.000 0.176 219 N C 0.536 175.620 175.510 -0.710 0.000 1.062 219 N CA 0.773 53.508 53.050 -0.526 0.000 0.895 219 N CB 0.324 38.394 38.487 -0.695 0.000 1.018 219 N HN 0.277 nan 8.380 nan 0.000 0.456 220 Y N -0.416 119.855 120.300 -0.049 0.000 2.666 220 Y HA 0.294 4.843 4.550 -0.003 0.000 0.260 220 Y C 0.252 176.133 175.900 -0.032 0.000 1.089 220 Y CA -0.819 57.261 58.100 -0.034 0.000 1.246 220 Y CB -0.214 38.230 38.460 -0.025 0.000 1.353 220 Y HN -0.076 nan 8.280 nan 0.000 0.558 221 N N 1.761 120.501 118.700 0.066 0.000 2.714 221 N HA -0.217 4.521 4.740 -0.002 0.000 0.252 221 N C -0.767 174.773 175.510 0.051 0.000 1.014 221 N CA 0.369 53.441 53.050 0.035 0.000 0.735 221 N CB -0.819 37.678 38.487 0.016 0.000 0.924 221 N HN 0.353 nan 8.380 nan 0.000 0.540 222 I N 1.058 121.672 120.570 0.074 0.000 2.493 222 I HA 0.374 4.542 4.170 -0.002 0.000 0.298 222 I C 0.586 176.715 176.117 0.021 0.000 0.998 222 I CA -0.702 60.625 61.300 0.045 0.000 1.137 222 I CB 1.727 39.755 38.000 0.047 0.000 1.310 222 I HN -0.005 nan 8.210 nan 0.000 0.445 223 R N 5.423 125.920 120.500 -0.004 0.000 2.598 223 R HA 0.775 5.113 4.340 -0.002 0.000 0.279 223 R C -0.951 175.334 176.300 -0.024 0.000 0.984 223 R CA -0.898 55.191 56.100 -0.018 0.000 0.999 223 R CB 2.507 32.783 30.300 -0.041 0.000 1.114 223 R HN 0.549 nan 8.270 nan 0.000 0.493 224 I N 1.202 121.757 120.570 -0.025 0.000 2.680 224 I HA 0.340 4.509 4.170 -0.002 0.000 0.291 224 I C -1.587 174.508 176.117 -0.036 0.000 1.244 224 I CA -0.515 60.764 61.300 -0.034 0.000 1.042 224 I CB 1.818 39.801 38.000 -0.028 0.000 1.277 224 I HN 0.667 nan 8.210 nan 0.000 0.423 225 N N 3.481 122.152 118.700 -0.048 0.000 2.697 225 N HA 0.472 5.210 4.740 -0.002 0.000 0.272 225 N C -1.494 173.981 175.510 -0.057 0.000 1.381 225 N CA -0.550 52.474 53.050 -0.045 0.000 0.797 225 N CB 2.424 40.886 38.487 -0.042 0.000 1.523 225 N HN 0.477 nan 8.380 nan 0.000 0.518 226 T N 0.326 114.844 114.554 -0.061 0.000 2.893 226 T HA 0.588 4.937 4.350 -0.002 0.000 0.293 226 T C -0.905 173.734 174.700 -0.102 0.000 1.027 226 T CA -0.518 61.534 62.100 -0.079 0.000 0.988 226 T CB 0.643 69.462 68.868 -0.081 0.000 1.043 226 T HN 0.275 nan 8.240 nan 0.000 0.461 227 I N 3.512 124.011 120.570 -0.118 0.000 2.315 227 I HA 0.298 4.466 4.170 -0.002 0.000 0.291 227 I C 0.568 176.554 176.117 -0.218 0.000 1.006 227 I CA -0.454 60.751 61.300 -0.158 0.000 1.265 227 I CB 1.690 39.600 38.000 -0.150 0.000 1.387 227 I HN 0.491 nan 8.210 nan 0.000 0.475 228 S N 6.107 121.596 115.700 -0.352 0.000 2.411 228 S HA 0.539 5.008 4.470 -0.002 0.000 0.304 228 S C 0.104 174.561 174.600 -0.239 0.000 1.098 228 S CA -0.676 57.273 58.200 -0.419 0.000 1.068 228 S CB -0.007 62.574 63.200 -1.033 0.000 1.032 228 S HN 0.641 nan 8.310 nan 0.000 0.511 229 A N 4.242 126.997 122.820 -0.108 0.000 2.316 229 A HA 0.738 5.056 4.320 -0.002 0.000 0.284 229 A C 0.903 178.580 177.584 0.154 0.000 1.115 229 A CA -0.255 51.731 52.037 -0.085 0.000 0.812 229 A CB 0.323 19.095 19.000 -0.380 0.000 1.064 229 A HN 0.875 nan 8.150 nan 0.000 0.489 230 G N 0.686 109.586 108.800 0.166 0.000 2.588 230 G HA2 0.514 4.473 3.960 -0.002 0.000 0.278 230 G HA3 0.514 4.473 3.960 -0.002 0.000 0.278 230 G C -2.432 172.621 174.900 0.255 0.000 1.307 230 G CA -1.127 44.117 45.100 0.239 0.000 1.016 230 G HN 0.615 nan 8.290 nan 0.000 0.503 231 P HA 0.303 nan 4.420 nan 0.000 0.276 231 P C -0.981 176.377 177.300 0.098 0.000 1.230 231 P CA -0.151 63.013 63.100 0.106 0.000 0.776 231 P CB 1.590 33.315 31.700 0.042 0.000 0.888 232 L N 2.152 123.393 121.223 0.030 0.000 2.455 232 L HA 0.420 4.758 4.340 -0.002 0.000 0.264 232 L C 0.121 176.938 176.870 -0.088 0.000 0.968 232 L CA -0.699 54.082 54.840 -0.099 0.000 0.827 232 L CB 2.196 43.996 42.059 -0.432 0.000 1.317 232 L HN 0.181 nan 8.230 nan 0.000 0.407 233 K N 3.029 123.386 120.400 -0.072 0.000 2.480 233 K HA 0.259 4.578 4.320 -0.002 0.000 0.241 233 K C -0.205 176.356 176.600 -0.066 0.000 1.261 233 K CA -0.040 56.224 56.287 -0.040 0.000 1.193 233 K CB -0.168 32.322 32.500 -0.018 0.000 1.598 233 K HN 0.763 nan 8.250 nan 0.000 0.278 234 S N 0.621 116.272 115.700 -0.081 0.000 2.645 234 S HA 0.149 4.618 4.470 -0.002 0.000 0.266 234 S C 1.209 175.790 174.600 -0.033 0.000 1.258 234 S CA -0.825 57.324 58.200 -0.086 0.000 0.990 234 S CB 1.693 64.828 63.200 -0.109 0.000 0.967 234 S HN 0.675 nan 8.310 nan 0.000 0.556 235 R N 0.649 121.132 120.500 -0.029 0.000 2.096 235 R HA -0.174 4.164 4.340 -0.002 0.000 0.240 235 R C 2.248 178.557 176.300 0.014 0.000 1.139 235 R CA 1.953 58.053 56.100 0.001 0.000 0.952 235 R CB -1.219 29.087 30.300 0.010 0.000 0.854 235 R HN 0.817 nan 8.270 nan 0.000 0.436 236 A N 0.603 123.425 122.820 0.005 0.000 1.877 236 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 236 A C 2.465 180.064 177.584 0.026 0.000 1.186 236 A CA 1.665 53.705 52.037 0.006 0.000 0.620 236 A CB -1.037 17.955 19.000 -0.014 0.000 0.822 236 A HN 0.594 nan 8.150 nan 0.000 0.443 237 A N -0.079 122.767 122.820 0.042 0.000 1.917 237 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 237 A C 2.375 180.037 177.584 0.131 0.000 1.182 237 A CA 2.712 54.811 52.037 0.103 0.000 0.633 237 A CB -1.549 17.504 19.000 0.088 0.000 0.819 237 A HN 0.810 nan 8.150 nan 0.000 0.448 238 T N -2.417 112.188 114.554 0.085 0.000 3.007 238 T HA 0.232 4.581 4.350 -0.002 0.000 0.270 238 T C 1.627 176.375 174.700 0.079 0.000 1.107 238 T CA 1.154 63.308 62.100 0.089 0.000 1.118 238 T CB -0.294 68.609 68.868 0.059 0.000 0.889 238 T HN 0.576 nan 8.240 nan 0.000 0.506 239 A N 0.843 123.697 122.820 0.056 0.000 2.206 239 A HA 0.396 4.714 4.320 -0.002 0.000 0.211 239 A C 1.012 178.605 177.584 0.015 0.000 1.158 239 A CA -0.193 51.865 52.037 0.035 0.000 0.761 239 A CB -0.632 18.383 19.000 0.024 0.000 0.801 239 A HN 0.628 nan 8.150 nan 0.000 0.473 240 I N 0.641 121.225 120.570 0.023 0.000 2.779 240 I HA 0.035 4.203 4.170 -0.002 0.000 0.285 240 I C 0.852 176.982 176.117 0.022 0.000 1.134 240 I CA -0.456 60.816 61.300 -0.048 0.000 1.398 240 I CB 0.289 38.184 38.000 -0.175 0.000 1.404 240 I HN 0.239 nan 8.210 nan 0.000 0.587 284 T N -1.875 112.876 114.554 0.328 0.000 2.901 284 T HA 0.369 4.718 4.350 -0.002 0.000 0.293 284 T C 0.225 175.102 174.700 0.295 0.000 1.084 284 T CA -0.599 61.655 62.100 0.257 0.000 1.008 284 T CB 1.304 70.288 68.868 0.193 0.000 1.170 284 T HN 0.568 nan 8.240 nan 0.000 0.509 285 F N 1.257 121.295 119.950 0.145 0.000 2.043 285 F HA -0.103 4.423 4.527 -0.002 0.000 0.297 285 F C 1.875 177.785 175.800 0.183 0.000 1.118 285 F CA 1.932 60.021 58.000 0.148 0.000 1.202 285 F CB -0.443 38.628 39.000 0.119 0.000 0.965 285 F HN 0.562 nan 8.300 nan 0.000 0.482 286 I N 0.727 121.369 120.570 0.120 0.000 2.394 286 I HA -0.230 3.939 4.170 -0.002 0.000 0.251 286 I C 1.956 178.077 176.117 0.007 0.000 1.136 286 I CA 1.601 62.897 61.300 -0.007 0.000 1.425 286 I CB -0.826 37.256 38.000 0.137 0.000 1.079 286 I HN 0.167 nan 8.210 nan 0.000 0.425 287 D N -0.652 119.821 120.400 0.123 0.000 2.117 287 D HA -0.246 4.393 4.640 -0.002 0.000 0.198 287 D C 1.974 178.437 176.300 0.271 0.000 0.982 287 D CA 1.355 55.465 54.000 0.183 0.000 0.828 287 D CB -0.435 40.490 40.800 0.209 0.000 0.967 287 D HN 0.426 nan 8.370 nan 0.000 0.464 288 Y N 1.931 122.325 120.300 0.158 0.000 2.181 288 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 288 Y C 2.289 178.170 175.900 -0.032 0.000 1.146 288 Y CA 1.600 59.685 58.100 -0.026 0.000 1.164 288 Y CB -0.394 37.865 38.460 -0.336 0.000 0.982 288 Y HN -0.061 nan 8.280 nan 0.000 0.515 289 A N 0.375 123.087 122.820 -0.180 0.000 1.877 289 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 289 A C 2.340 179.871 177.584 -0.087 0.000 1.186 289 A CA 2.071 53.969 52.037 -0.231 0.000 0.620 289 A CB -1.157 17.630 19.000 -0.354 0.000 0.822 289 A HN 0.557 nan 8.150 nan 0.000 0.443 290 I N -0.762 119.781 120.570 -0.045 0.000 2.179 290 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 290 I C 2.632 178.749 176.117 -0.001 0.000 1.088 290 I CA 1.865 63.165 61.300 0.000 0.000 1.357 290 I CB -0.297 37.711 38.000 0.012 0.000 1.051 290 I HN 0.552 nan 8.210 nan 0.000 0.409 291 E N 0.341 120.544 120.200 0.005 0.000 2.051 291 E HA -0.298 4.051 4.350 -0.002 0.000 0.192 291 E C 2.304 178.867 176.600 -0.062 0.000 0.991 291 E CA 1.435 57.836 56.400 0.002 0.000 0.799 291 E CB -0.218 29.547 29.700 0.107 0.000 0.748 291 E HN 0.471 nan 8.360 nan 0.000 0.449 292 Y N 0.848 120.989 120.300 -0.264 0.000 2.128 292 Y HA -0.251 4.299 4.550 -0.002 0.000 0.284 292 Y C 2.710 178.595 175.900 -0.025 0.000 1.154 292 Y CA 2.092 60.069 58.100 -0.204 0.000 1.149 292 Y CB -0.498 37.649 38.460 -0.522 0.000 0.976 292 Y HN 0.070 nan 8.280 nan 0.000 0.505 293 S N -0.262 115.509 115.700 0.117 0.000 2.368 293 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 293 S C 1.805 176.397 174.600 -0.013 0.000 1.029 293 S CA 1.615 59.875 58.200 0.099 0.000 0.988 293 S CB -0.402 62.864 63.200 0.110 0.000 0.838 293 S HN 0.664 nan 8.310 nan 0.000 0.462 294 E N 0.302 120.474 120.200 -0.047 0.000 2.268 294 E HA -0.102 4.246 4.350 -0.002 0.000 0.195 294 E C 2.023 178.525 176.600 -0.164 0.000 0.995 294 E CA 0.771 57.125 56.400 -0.077 0.000 0.836 294 E CB -0.003 29.663 29.700 -0.056 0.000 0.763 294 E HN 0.498 nan 8.360 nan 0.000 0.491 295 K N -0.387 119.841 120.400 -0.288 0.000 2.166 295 K HA -0.035 4.283 4.320 -0.002 0.000 0.201 295 K C 1.005 177.201 176.600 -0.673 0.000 1.052 295 K CA 0.826 56.785 56.287 -0.547 0.000 0.969 295 K CB 0.272 32.294 32.500 -0.798 0.000 0.761 295 K HN 0.106 nan 8.250 nan 0.000 0.459 296 Y N -0.257 119.851 120.300 -0.319 0.000 2.430 296 Y HA 0.388 4.936 4.550 -0.003 0.000 0.248 296 Y C 0.479 176.301 175.900 -0.131 0.000 1.108 296 Y CA -0.537 57.389 58.100 -0.289 0.000 1.264 296 Y CB 0.746 38.866 38.460 -0.566 0.000 1.172 296 Y HN -0.020 nan 8.280 nan 0.000 0.520 297 A N 1.569 124.404 122.820 0.025 0.000 2.483 297 A HA 0.111 4.430 4.320 -0.002 0.000 0.238 297 A C -1.477 176.115 177.584 0.013 0.000 1.070 297 A CA -0.981 51.076 52.037 0.034 0.000 0.770 297 A CB -0.097 18.920 19.000 0.029 0.000 1.008 297 A HN 0.108 nan 8.150 nan 0.000 0.497 298 P HA -0.103 nan 4.420 nan 0.000 0.216 298 P C -0.102 177.198 177.300 -0.001 0.000 1.153 298 P CA 1.186 64.290 63.100 0.008 0.000 0.858 298 P CB -0.056 31.646 31.700 0.003 0.000 0.789 299 L N -0.346 120.877 121.223 -0.001 0.000 2.272 299 L HA 0.305 4.643 4.340 -0.002 0.000 0.289 299 L C 1.402 178.266 176.870 -0.010 0.000 1.032 299 L CA -0.806 54.032 54.840 -0.004 0.000 0.810 299 L CB 1.406 43.465 42.059 0.001 0.000 1.205 299 L HN -0.225 nan 8.230 nan 0.000 0.422 300 R N 1.609 122.096 120.500 -0.021 0.000 2.299 300 R HA 0.006 4.345 4.340 -0.002 0.000 0.197 300 R C 0.608 176.894 176.300 -0.023 0.000 0.971 300 R CA 0.027 56.106 56.100 -0.035 0.000 1.030 300 R CB -0.168 30.104 30.300 -0.047 0.000 0.932 300 R HN 0.699 nan 8.270 nan 0.000 0.477 301 Q N 1.660 121.454 119.800 -0.010 0.000 2.428 301 Q HA -0.015 4.324 4.340 -0.002 0.000 0.276 301 Q C -0.303 175.699 176.000 0.004 0.000 1.059 301 Q CA 0.080 55.881 55.803 -0.002 0.000 0.923 301 Q CB 0.618 29.359 28.738 0.005 0.000 1.283 301 Q HN -0.119 nan 8.270 nan 0.000 0.447 302 K N 1.985 122.388 120.400 0.006 0.000 2.447 302 K HA 0.076 4.394 4.320 -0.002 0.000 0.281 302 K C -0.647 175.972 176.600 0.031 0.000 1.031 302 K CA -0.433 55.862 56.287 0.014 0.000 1.019 302 K CB 0.346 32.852 32.500 0.010 0.000 0.918 302 K HN 0.602 nan 8.250 nan 0.000 0.476 303 L N 6.400 127.651 121.223 0.047 0.000 2.360 303 L HA 0.258 4.596 4.340 -0.002 0.000 0.276 303 L C -1.125 175.796 176.870 0.084 0.000 1.121 303 L CA 0.242 55.128 54.840 0.078 0.000 0.845 303 L CB 0.354 42.479 42.059 0.110 0.000 1.143 303 L HN 0.601 nan 8.230 nan 0.000 0.452 304 L N 4.258 125.539 121.223 0.097 0.000 2.331 304 L HA 0.423 4.762 4.340 -0.002 0.000 0.275 304 L C 1.455 178.422 176.870 0.162 0.000 1.022 304 L CA -0.386 54.507 54.840 0.089 0.000 0.812 304 L CB 1.783 43.883 42.059 0.068 0.000 1.257 304 L HN 0.819 nan 8.230 nan 0.000 0.435 305 S N -0.872 114.896 115.700 0.114 0.000 2.402 305 S HA -0.215 4.254 4.470 -0.002 0.000 0.233 305 S C 1.694 176.436 174.600 0.237 0.000 1.030 305 S CA 1.702 60.028 58.200 0.210 0.000 1.003 305 S CB -0.838 62.383 63.200 0.035 0.000 0.813 305 S HN 0.894 nan 8.310 nan 0.000 0.477 306 T N -0.258 114.378 114.554 0.138 0.000 2.915 306 T HA -0.076 4.273 4.350 -0.002 0.000 0.269 306 T C 1.290 176.039 174.700 0.082 0.000 1.071 306 T CA 1.216 63.371 62.100 0.092 0.000 1.132 306 T CB -0.529 68.378 68.868 0.065 0.000 0.878 306 T HN 0.298 nan 8.240 nan 0.000 0.479 307 D N 1.287 121.746 120.400 0.097 0.000 2.117 307 D HA 0.020 4.658 4.640 -0.002 0.000 0.198 307 D C 1.929 178.263 176.300 0.056 0.000 0.982 307 D CA 0.678 54.720 54.000 0.070 0.000 0.828 307 D CB -0.235 40.611 40.800 0.076 0.000 0.967 307 D HN 0.340 nan 8.370 nan 0.000 0.464 308 I N 1.177 121.794 120.570 0.079 0.000 2.252 308 I HA -0.104 4.064 4.170 -0.002 0.000 0.245 308 I C 2.538 178.657 176.117 0.003 0.000 1.102 308 I CA 1.089 62.373 61.300 -0.026 0.000 1.385 308 I CB -0.792 37.062 38.000 -0.244 0.000 1.064 308 I HN -0.016 nan 8.210 nan 0.000 0.414 309 G N -1.307 107.527 108.800 0.057 0.000 2.422 309 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 309 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 309 G C 1.840 176.758 174.900 0.030 0.000 1.146 309 G CA 1.054 46.176 45.100 0.036 0.000 0.769 309 G HN 0.413 nan 8.290 nan 0.000 0.547 310 S N -0.440 115.282 115.700 0.035 0.000 2.368 310 S HA -0.091 4.378 4.470 -0.002 0.000 0.224 310 S C 2.516 177.155 174.600 0.066 0.000 1.029 310 S CA 1.454 59.677 58.200 0.038 0.000 0.988 310 S CB -0.245 62.968 63.200 0.021 0.000 0.838 310 S HN 0.122 nan 8.310 nan 0.000 0.462 311 V N 2.233 122.181 119.914 0.057 0.000 2.358 311 V HA -0.093 4.026 4.120 -0.002 0.000 0.246 311 V C 2.856 179.036 176.094 0.144 0.000 1.047 311 V CA 1.623 63.987 62.300 0.108 0.000 1.035 311 V CB -1.399 30.457 31.823 0.056 0.000 0.658 311 V HN 0.593 nan 8.190 nan 0.000 0.452 312 A N 0.187 123.041 122.820 0.056 0.000 1.892 312 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 312 A C 2.472 180.075 177.584 0.031 0.000 1.188 312 A CA 2.557 54.606 52.037 0.020 0.000 0.631 312 A CB -0.777 18.215 19.000 -0.014 0.000 0.822 312 A HN 0.545 nan 8.150 nan 0.000 0.447 313 S N -1.210 114.523 115.700 0.055 0.000 2.383 313 S HA -0.097 4.372 4.470 -0.002 0.000 0.227 313 S C 1.644 176.293 174.600 0.083 0.000 1.026 313 S CA 1.233 59.462 58.200 0.049 0.000 0.981 313 S CB -0.554 62.674 63.200 0.048 0.000 0.818 313 S HN 0.667 nan 8.310 nan 0.000 0.472 314 F N 2.429 122.369 119.950 -0.016 0.000 2.102 314 F HA -0.054 4.473 4.527 0.001 0.000 0.298 314 F C 1.759 177.551 175.800 -0.013 0.000 1.105 314 F CA 1.256 59.249 58.000 -0.012 0.000 1.239 314 F CB -0.243 38.750 39.000 -0.011 0.000 0.991 314 F HN 0.064 nan 8.300 nan 0.000 0.474 315 L N 0.072 121.143 121.223 -0.253 0.000 2.141 315 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 315 L C 2.258 178.988 176.870 -0.234 0.000 1.094 315 L CA 0.811 55.444 54.840 -0.346 0.000 0.763 315 L CB -0.548 41.436 42.059 -0.125 0.000 0.908 315 L HN 0.268 nan 8.230 nan 0.000 0.437 316 L N -0.835 120.307 121.223 -0.136 0.000 2.395 316 L HA -0.017 4.322 4.340 -0.002 0.000 0.218 316 L C 1.652 178.466 176.870 -0.092 0.000 1.130 316 L CA 0.009 54.794 54.840 -0.092 0.000 0.826 316 L CB -0.164 41.864 42.059 -0.051 0.000 0.941 316 L HN 0.311 nan 8.230 nan 0.000 0.451 317 S N -0.856 114.774 115.700 -0.117 0.000 2.713 317 S HA 0.111 4.579 4.470 -0.002 0.000 0.277 317 S C 1.254 175.781 174.600 -0.121 0.000 1.168 317 S CA -0.388 57.761 58.200 -0.086 0.000 0.994 317 S CB 1.422 64.598 63.200 -0.039 0.000 1.054 317 S HN 0.173 nan 8.310 nan 0.000 0.555 318 R N -0.354 120.103 120.500 -0.071 0.000 2.299 318 R HA 0.204 4.542 4.340 -0.002 0.000 0.197 318 R C 0.909 177.171 176.300 -0.064 0.000 0.971 318 R CA 0.588 56.650 56.100 -0.064 0.000 1.030 318 R CB -1.735 28.549 30.300 -0.028 0.000 0.932 318 R HN 0.759 nan 8.270 nan 0.000 0.477 319 E N 1.575 121.740 120.200 -0.058 0.000 2.409 319 E HA -0.016 4.332 4.350 -0.002 0.000 0.198 319 E C 0.954 177.508 176.600 -0.077 0.000 1.024 319 E CA 1.414 57.823 56.400 0.015 0.000 0.861 319 E CB 0.148 29.953 29.700 0.175 0.000 0.788 319 E HN 0.754 nan 8.360 nan 0.000 0.521 320 S N -0.100 115.395 115.700 -0.340 0.000 2.651 320 S HA 0.127 4.596 4.470 -0.002 0.000 0.246 320 S C 1.337 175.812 174.600 -0.209 0.000 1.039 320 S CA -0.633 57.302 58.200 -0.442 0.000 1.013 320 S CB 0.002 62.617 63.200 -0.976 0.000 0.861 320 S HN 0.231 nan 8.310 nan 0.000 0.485 321 R N 0.572 121.001 120.500 -0.118 0.000 2.293 321 R HA 0.164 4.503 4.340 -0.002 0.000 0.219 321 R C 1.311 177.583 176.300 -0.047 0.000 1.091 321 R CA 1.198 57.253 56.100 -0.074 0.000 1.004 321 R CB -0.446 29.827 30.300 -0.045 0.000 0.865 321 R HN 0.418 nan 8.270 nan 0.000 0.469 322 A N 1.083 123.882 122.820 -0.034 0.000 2.465 322 A HA 0.347 4.665 4.320 -0.002 0.000 0.255 322 A C 0.382 177.960 177.584 -0.011 0.000 1.274 322 A CA -0.492 51.537 52.037 -0.013 0.000 0.920 322 A CB 0.292 19.294 19.000 0.003 0.000 1.033 322 A HN 0.212 nan 8.150 nan 0.000 0.516 323 I N 0.325 120.875 120.570 -0.032 0.000 2.330 323 I HA 0.443 4.612 4.170 -0.002 0.000 0.289 323 I C -0.006 176.090 176.117 -0.035 0.000 1.001 323 I CA -0.163 61.123 61.300 -0.024 0.000 1.193 323 I CB 1.846 39.829 38.000 -0.029 0.000 1.345 323 I HN 0.049 nan 8.210 nan 0.000 0.461 324 T N 3.253 117.798 114.554 -0.014 0.000 2.853 324 T HA 0.548 4.896 4.350 -0.002 0.000 0.311 324 T C 0.398 175.099 174.700 0.001 0.000 1.307 324 T CA 0.319 62.412 62.100 -0.013 0.000 1.019 324 T CB 1.576 70.438 68.868 -0.010 0.000 1.264 324 T HN 0.954 nan 8.240 nan 0.000 0.497 325 G N 2.237 111.036 108.800 -0.000 0.000 2.148 325 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.254 325 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.254 325 G C -0.078 174.825 174.900 0.004 0.000 0.981 325 G CA 0.285 45.389 45.100 0.006 0.000 0.670 325 G HN 0.706 nan 8.290 nan 0.000 0.528 326 Q N 0.158 119.958 119.800 0.001 0.000 2.226 326 Q HA 0.614 4.953 4.340 -0.002 0.000 0.256 326 Q C -0.116 175.883 176.000 -0.002 0.000 0.962 326 Q CA -0.135 55.674 55.803 0.011 0.000 0.887 326 Q CB 1.533 30.285 28.738 0.023 0.000 1.282 326 Q HN 0.177 nan 8.270 nan 0.000 0.449 327 T N 2.801 117.361 114.554 0.010 0.000 2.753 327 T HA 0.489 4.838 4.350 -0.002 0.000 0.297 327 T C 0.073 174.767 174.700 -0.010 0.000 0.981 327 T CA -0.422 61.658 62.100 -0.033 0.000 0.956 327 T CB 0.267 69.117 68.868 -0.030 0.000 0.936 327 T HN 0.250 nan 8.240 nan 0.000 0.463 328 I N 3.923 124.453 120.570 -0.067 0.000 2.339 328 I HA 0.294 4.462 4.170 -0.002 0.000 0.290 328 I C -0.474 175.587 176.117 -0.093 0.000 0.994 328 I CA -0.902 60.399 61.300 0.001 0.000 1.191 328 I CB 0.963 38.979 38.000 0.027 0.000 1.343 328 I HN 0.612 nan 8.210 nan 0.000 0.458 329 Y N 5.077 125.368 120.300 -0.015 0.000 2.365 329 Y HA 0.291 4.840 4.550 -0.003 0.000 0.340 329 Y C 0.457 176.338 175.900 -0.031 0.000 1.016 329 Y CA -0.178 57.902 58.100 -0.034 0.000 1.196 329 Y CB 1.256 39.679 38.460 -0.062 0.000 1.167 329 Y HN 0.246 nan 8.280 nan 0.000 0.509 330 V N 4.223 124.165 119.914 0.046 0.000 2.383 330 V HA 0.213 4.332 4.120 -0.002 0.000 0.264 330 V C -0.669 175.453 176.094 0.046 0.000 1.001 330 V CA -0.608 61.706 62.300 0.025 0.000 0.828 330 V CB 0.664 32.466 31.823 -0.035 0.000 1.069 330 V HN 0.890 nan 8.190 nan 0.000 0.451 331 D N 1.444 121.894 120.400 0.084 0.000 2.783 331 D HA 0.057 4.696 4.640 -0.002 0.000 0.306 331 D C 0.430 176.776 176.300 0.077 0.000 1.633 331 D CA -0.458 53.604 54.000 0.103 0.000 0.796 331 D CB -0.327 40.562 40.800 0.149 0.000 1.230 331 D HN 0.227 nan 8.370 nan 0.000 0.441 332 N N 0.917 119.650 118.700 0.055 0.000 2.713 332 N HA -0.171 4.568 4.740 -0.002 0.000 0.251 332 N C 1.255 176.778 175.510 0.022 0.000 1.117 332 N CA 1.814 54.885 53.050 0.035 0.000 0.770 332 N CB -1.529 36.979 38.487 0.035 0.000 1.137 332 N HN 0.864 nan 8.380 nan 0.000 0.566 333 G N -1.036 107.774 108.800 0.017 0.000 2.136 333 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.242 333 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.242 333 G C 0.802 175.682 174.900 -0.033 0.000 0.989 333 G CA 0.549 45.639 45.100 -0.018 0.000 0.682 333 G HN 0.491 nan 8.290 nan 0.000 0.522 334 L N 1.697 122.916 121.223 -0.006 0.000 2.141 334 L HA 0.040 4.379 4.340 -0.002 0.000 0.209 334 L C 2.440 179.269 176.870 -0.069 0.000 1.094 334 L CA 2.823 57.671 54.840 0.012 0.000 0.763 334 L CB -0.726 41.380 42.059 0.079 0.000 0.908 334 L HN 0.615 nan 8.230 nan 0.000 0.437 335 N N 0.614 119.183 118.700 -0.218 0.000 2.334 335 N HA -0.264 4.475 4.740 -0.002 0.000 0.187 335 N C 1.802 177.117 175.510 -0.326 0.000 1.016 335 N CA 2.029 54.775 53.050 -0.506 0.000 0.879 335 N CB -0.950 36.925 38.487 -1.021 0.000 0.965 335 N HN 0.701 nan 8.380 nan 0.000 0.438 336 I N -3.688 116.760 120.570 -0.202 0.000 3.251 336 I HA 0.138 4.306 4.170 -0.002 0.000 0.277 336 I C 0.089 176.176 176.117 -0.050 0.000 1.268 336 I CA 0.005 61.225 61.300 -0.133 0.000 1.449 336 I CB -0.145 37.791 38.000 -0.107 0.000 1.083 336 I HN -0.006 nan 8.210 nan 0.000 0.464 337 M N 0.668 120.263 119.600 -0.008 0.000 2.235 337 M HA 0.165 4.644 4.480 -0.002 0.000 0.351 337 M C 0.357 176.742 176.300 0.142 0.000 1.178 337 M CA -0.213 55.121 55.300 0.057 0.000 1.143 337 M CB 0.926 33.565 32.600 0.064 0.000 1.530 337 M HN 0.131 nan 8.290 nan 0.000 0.461 338 F N 3.046 122.973 119.950 -0.039 0.000 2.202 338 F HA 0.347 4.872 4.527 -0.004 0.000 0.279 338 F C 0.223 176.004 175.800 -0.032 0.000 1.077 338 F CA 0.708 58.688 58.000 -0.034 0.000 1.193 338 F CB 0.169 39.144 39.000 -0.042 0.000 1.090 338 F HN 0.385 nan 8.300 nan 0.000 0.516 339 L N 0.988 122.125 121.223 -0.143 0.000 2.330 339 L HA 0.405 4.744 4.340 -0.002 0.000 0.271 339 L C -2.111 174.652 176.870 -0.177 0.000 1.013 339 L CA -2.189 52.478 54.840 -0.288 0.000 0.816 339 L CB 0.813 42.653 42.059 -0.365 0.000 1.287 339 L HN -0.052 nan 8.230 nan 0.000 0.435 340 P HA -0.042 nan 4.420 nan 0.000 0.267 340 P C -0.374 176.840 177.300 -0.144 0.000 1.201 340 P CA 0.042 62.876 63.100 -0.443 0.000 0.775 340 P CB 0.589 31.995 31.700 -0.490 0.000 0.854 341 D N 0.106 120.540 120.400 0.056 0.000 2.325 341 D HA -0.047 4.591 4.640 -0.002 0.000 0.225 341 D C 0.779 177.208 176.300 0.214 0.000 1.096 341 D CA 0.245 54.358 54.000 0.188 0.000 0.844 341 D CB -0.126 40.839 40.800 0.275 0.000 0.925 341 D HN 0.163 nan 8.370 nan 0.000 0.513 342 D N 0.246 120.761 120.400 0.191 0.000 2.087 342 D HA -0.175 4.464 4.640 -0.002 0.000 0.192 342 D C 2.232 178.601 176.300 0.115 0.000 0.993 342 D CA 1.373 55.467 54.000 0.156 0.000 0.828 342 D CB -0.090 40.789 40.800 0.131 0.000 0.968 342 D HN 0.451 nan 8.370 nan 0.000 0.448 343 I N -1.325 119.309 120.570 0.106 0.000 2.286 343 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 343 I C 2.472 178.659 176.117 0.118 0.000 1.115 343 I CA 1.338 62.693 61.300 0.093 0.000 1.392 343 I CB -0.765 37.284 38.000 0.082 0.000 1.065 343 I HN -0.061 nan 8.210 nan 0.000 0.418 344 Y N 3.066 123.377 120.300 0.020 0.000 2.243 344 Y HA 0.057 4.604 4.550 -0.005 0.000 0.293 344 Y C 2.032 177.940 175.900 0.014 0.000 1.124 344 Y CA 0.772 58.882 58.100 0.016 0.000 1.159 344 Y CB -0.134 38.337 38.460 0.019 0.000 1.008 344 Y HN 0.239 nan 8.280 nan 0.000 0.527 345 R N 1.634 122.179 120.500 0.074 0.000 2.747 345 R HA 0.140 4.479 4.340 -0.002 0.000 0.278 345 R C -0.647 175.612 176.300 -0.069 0.000 1.153 345 R CA -0.224 55.866 56.100 -0.017 0.000 1.206 345 R CB 0.119 30.454 30.300 0.060 0.000 1.161 345 R HN 0.198 nan 8.270 nan 0.000 0.589 346 N N 0.000 118.661 118.700 -0.066 0.000 1.763 346 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 346 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 346 N CB 0.000 38.438 38.487 -0.082 0.000 1.341 346 N HN 0.000 nan 8.380 nan 0.000 0.667