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 1fel_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDCRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVC ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSC RLLNLDGTCA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELC LARQYRLIPH NGYCD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.016 0.000 1.382 1 E CA 0.000 56.406 56.400 0.011 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 R N 2.728 123.239 120.500 0.019 0.000 2.370 2 R HA 0.151 4.492 4.340 0.000 0.000 0.309 2 R C -0.041 176.287 176.300 0.048 0.000 1.059 2 R CA -0.025 56.092 56.100 0.029 0.000 0.981 2 R CB 0.103 30.415 30.300 0.020 0.000 0.972 2 R HN 0.204 nan 8.270 nan 0.000 0.437 3 D N 1.431 121.867 120.400 0.061 0.000 2.423 3 D HA -0.039 4.601 4.640 0.000 0.000 0.238 3 D C 0.052 176.435 176.300 0.139 0.000 1.142 3 D CA 0.072 54.115 54.000 0.073 0.000 0.884 3 D CB 0.915 41.754 40.800 0.065 0.000 1.199 3 D HN 0.488 nan 8.370 nan 0.000 0.438 4 C N 3.543 122.912 119.300 0.114 0.000 3.125 4 C HA 0.224 4.684 4.460 0.000 0.000 0.284 4 C C 0.702 175.679 174.990 -0.021 0.000 1.386 4 C CA -0.461 58.671 59.018 0.190 0.000 1.763 4 C CB -0.802 27.019 27.740 0.135 0.000 2.377 4 C HN 0.379 nan 8.230 nan 0.000 0.620 5 R N 0.860 121.291 120.500 -0.115 0.000 2.370 5 R HA 0.149 4.489 4.340 0.000 0.000 0.309 5 R C 1.103 177.033 176.300 -0.616 0.000 1.059 5 R CA -0.127 55.827 56.100 -0.244 0.000 0.981 5 R CB 0.768 30.993 30.300 -0.125 0.000 0.972 5 R HN 0.156 nan 8.270 nan 0.000 0.437 6 V N 2.242 121.773 119.914 -0.638 0.000 2.453 6 V HA -0.296 3.825 4.120 0.000 0.000 0.252 6 V C 2.060 177.932 176.094 -0.371 0.000 1.068 6 V CA 2.433 64.228 62.300 -0.841 0.000 1.070 6 V CB -0.467 31.166 31.823 -0.318 0.000 0.664 6 V HN 0.877 nan 8.190 nan 0.000 0.461 7 S N 0.450 116.046 115.700 -0.173 0.000 2.507 7 S HA -0.105 4.365 4.470 0.000 0.000 0.235 7 S C 1.796 176.368 174.600 -0.048 0.000 0.988 7 S CA 1.002 59.184 58.200 -0.030 0.000 0.944 7 S CB -0.351 62.833 63.200 -0.027 0.000 0.762 7 S HN 0.751 nan 8.310 nan 0.000 0.526 8 S N 0.133 115.767 115.700 -0.109 0.000 2.556 8 S HA 0.338 4.808 4.470 0.000 0.000 0.216 8 S C 0.048 174.748 174.600 0.166 0.000 0.970 8 S CA -0.750 57.458 58.200 0.014 0.000 0.912 8 S CB -0.548 62.662 63.200 0.016 0.000 0.790 8 S HN 0.219 nan 8.310 nan 0.000 0.504 9 F N 3.012 122.983 119.950 0.034 0.000 2.529 9 F HA 0.538 5.065 4.527 0.000 0.000 0.365 9 F C 1.101 176.878 175.800 -0.038 0.000 1.102 9 F CA -1.211 56.790 58.000 0.001 0.000 1.271 9 F CB 0.158 39.182 39.000 0.040 0.000 1.120 9 F HN 0.107 nan 8.300 nan 0.000 0.579 10 R N 1.290 121.857 120.500 0.112 0.000 2.500 10 R HA 0.640 4.980 4.340 0.000 0.000 0.275 10 R C -0.902 175.383 176.300 -0.025 0.000 1.051 10 R CA -0.452 55.654 56.100 0.009 0.000 1.088 10 R CB 1.123 31.413 30.300 -0.017 0.000 1.063 10 R HN 0.500 nan 8.270 nan 0.000 0.511 11 V N -0.539 119.326 119.914 -0.082 0.000 3.155 11 V HA 0.618 4.738 4.120 0.000 0.000 0.313 11 V C -0.708 175.322 176.094 -0.107 0.000 1.162 11 V CA -1.311 60.915 62.300 -0.123 0.000 1.048 11 V CB 1.673 33.352 31.823 -0.240 0.000 1.092 11 V HN 0.516 nan 8.190 nan 0.000 0.447 12 K N 2.900 123.227 120.400 -0.122 0.000 2.382 12 K HA 0.138 4.458 4.320 0.000 0.000 0.286 12 K C 0.378 176.985 176.600 0.011 0.000 1.062 12 K CA 0.275 56.529 56.287 -0.055 0.000 1.000 12 K CB -0.177 32.294 32.500 -0.049 0.000 0.954 12 K HN 0.910 nan 8.250 nan 0.000 0.470 13 E N 5.238 125.449 120.200 0.018 0.000 2.417 13 E HA -0.092 4.258 4.350 0.000 0.000 0.261 13 E C -0.605 176.046 176.600 0.086 0.000 1.000 13 E CA 0.110 56.531 56.400 0.033 0.000 0.919 13 E CB -0.124 29.588 29.700 0.021 0.000 0.955 13 E HN 0.682 nan 8.360 nan 0.000 0.455 14 N N 1.706 120.451 118.700 0.077 0.000 2.735 14 N HA -0.259 4.481 4.740 0.000 0.000 0.248 14 N C -0.403 175.182 175.510 0.125 0.000 1.083 14 N CA 0.660 53.757 53.050 0.079 0.000 0.703 14 N CB -2.100 36.414 38.487 0.046 0.000 1.005 14 N HN 0.569 nan 8.380 nan 0.000 0.550 15 F N 2.230 122.194 119.950 0.024 0.000 2.537 15 F HA -0.094 4.434 4.527 0.000 0.000 0.402 15 F C 0.752 176.617 175.800 0.107 0.000 1.005 15 F CA 0.301 58.343 58.000 0.070 0.000 1.203 15 F CB 0.357 39.341 39.000 -0.027 0.000 0.955 15 F HN 0.081 nan 8.300 nan 0.000 0.547 16 D N 6.684 126.696 120.400 -0.646 0.000 2.427 16 D HA 0.156 4.796 4.640 0.000 0.000 0.226 16 D C 0.706 176.565 176.300 -0.735 0.000 1.076 16 D CA -0.365 53.300 54.000 -0.559 0.000 0.849 16 D CB 1.092 41.608 40.800 -0.473 0.000 1.052 16 D HN 0.660 nan 8.370 nan 0.000 0.515 17 K N 2.038 122.145 120.400 -0.488 0.000 2.152 17 K HA -0.148 4.172 4.320 0.000 0.000 0.206 17 K C 1.602 178.167 176.600 -0.058 0.000 1.048 17 K CA 1.376 57.542 56.287 -0.201 0.000 0.933 17 K CB 0.146 32.669 32.500 0.039 0.000 0.721 17 K HN 0.407 nan 8.250 nan 0.000 0.447 18 A N 0.859 123.616 122.820 -0.106 0.000 2.067 18 A HA -0.035 4.285 4.320 0.000 0.000 0.217 18 A C 1.916 179.450 177.584 -0.082 0.000 1.156 18 A CA 0.764 52.763 52.037 -0.063 0.000 0.683 18 A CB -0.080 18.889 19.000 -0.053 0.000 0.808 18 A HN 0.115 nan 8.150 nan 0.000 0.455 19 R N -2.247 118.137 120.500 -0.194 0.000 2.297 19 R HA 0.186 4.526 4.340 0.000 0.000 0.197 19 R C 1.154 177.495 176.300 0.067 0.000 0.943 19 R CA 0.333 56.302 56.100 -0.219 0.000 1.038 19 R CB -0.219 29.660 30.300 -0.703 0.000 0.957 19 R HN 0.532 nan 8.270 nan 0.000 0.484 20 F N 0.407 120.355 119.950 -0.004 0.000 2.743 20 F HA 0.366 4.893 4.527 0.000 0.000 0.297 20 F C 0.833 176.760 175.800 0.211 0.000 1.131 20 F CA -0.482 57.659 58.000 0.234 0.000 1.426 20 F CB 0.042 39.147 39.000 0.174 0.000 1.116 20 F HN -0.099 nan 8.300 nan 0.000 0.583 21 A N 0.421 123.314 122.820 0.122 0.000 2.366 21 A HA 0.542 4.862 4.320 0.000 0.000 0.250 21 A C 0.886 178.422 177.584 -0.081 0.000 1.099 21 A CA 0.569 52.647 52.037 0.068 0.000 0.794 21 A CB -0.817 18.223 19.000 0.067 0.000 1.056 21 A HN 0.969 nan 8.150 nan 0.000 0.499 22 G N -1.300 107.465 108.800 -0.059 0.000 2.409 22 G HA2 0.199 4.159 3.960 0.000 0.000 0.421 22 G HA3 0.199 4.159 3.960 0.000 0.000 0.421 22 G C -0.314 174.445 174.900 -0.235 0.000 1.259 22 G CA -0.251 44.740 45.100 -0.182 0.000 1.011 22 G HN 1.279 nan 8.290 nan 0.000 0.497 23 T N 0.902 115.253 114.554 -0.337 0.000 2.749 23 T HA 0.514 4.864 4.350 0.000 0.000 0.295 23 T C -0.760 173.630 174.700 -0.517 0.000 0.936 23 T CA 0.486 62.372 62.100 -0.356 0.000 1.060 23 T CB 0.490 69.177 68.868 -0.300 0.000 0.904 23 T HN 0.467 nan 8.240 nan 0.000 0.500 24 W N 2.839 123.963 121.300 -0.294 0.000 2.471 24 W HA 0.507 5.167 4.660 -0.000 0.000 0.318 24 W C -0.833 175.603 176.519 -0.138 0.000 1.034 24 W CA -1.028 56.182 57.345 -0.225 0.000 1.224 24 W CB 0.929 30.084 29.460 -0.508 0.000 1.335 24 W HN 0.597 nan 8.180 nan 0.000 0.452 25 Y N 2.193 122.745 120.300 0.420 0.000 2.323 25 Y HA 0.547 5.097 4.550 0.000 0.000 0.331 25 Y C 0.681 176.909 175.900 0.547 0.000 1.092 25 Y CA -1.165 57.148 58.100 0.356 0.000 1.150 25 Y CB 1.139 39.654 38.460 0.091 0.000 1.200 25 Y HN 0.474 nan 8.280 nan 0.000 0.472 26 A N 4.962 128.151 122.820 0.615 0.000 2.404 26 A HA 0.256 4.577 4.320 0.000 0.000 0.273 26 A C 0.793 178.581 177.584 0.341 0.000 1.144 26 A CA -0.399 51.898 52.037 0.434 0.000 0.806 26 A CB 0.203 19.369 19.000 0.277 0.000 1.080 26 A HN 1.083 nan 8.150 nan 0.000 0.509 27 M N 2.222 121.986 119.600 0.274 0.000 2.571 27 M HA 0.430 4.910 4.480 0.000 0.000 0.259 27 M C 0.359 176.766 176.300 0.179 0.000 1.205 27 M CA 1.092 56.496 55.300 0.173 0.000 1.138 27 M CB 0.258 32.883 32.600 0.043 0.000 1.329 27 M HN 0.793 nan 8.290 nan 0.000 0.503 28 A N 1.158 124.113 122.820 0.225 0.000 2.606 28 A HA 0.700 5.020 4.320 0.000 0.000 0.293 28 A C -1.359 176.399 177.584 0.290 0.000 1.082 28 A CA -0.728 51.450 52.037 0.235 0.000 0.685 28 A CB 1.608 20.724 19.000 0.193 0.000 1.284 28 A HN 0.271 nan 8.150 nan 0.000 0.408 29 K N 0.976 121.533 120.400 0.262 0.000 2.587 29 K HA 0.451 4.771 4.320 0.000 0.000 0.276 29 K C -1.992 174.510 176.600 -0.164 0.000 0.956 29 K CA -0.709 55.604 56.287 0.044 0.000 0.857 29 K CB 1.902 34.312 32.500 -0.149 0.000 1.431 29 K HN 0.565 nan 8.250 nan 0.000 0.420 30 K N 3.069 123.167 120.400 -0.503 0.000 2.394 30 K HA 0.238 4.558 4.320 0.000 0.000 0.260 30 K C -1.250 175.100 176.600 -0.417 0.000 0.967 30 K CA -0.294 55.647 56.287 -0.577 0.000 0.855 30 K CB 1.134 33.035 32.500 -0.997 0.000 1.101 30 K HN 0.695 nan 8.250 nan 0.000 0.433 31 D N 4.635 124.842 120.400 -0.322 0.000 2.348 31 D HA 0.381 5.021 4.640 0.000 0.000 0.249 31 D C -1.969 174.068 176.300 -0.439 0.000 1.110 31 D CA -1.204 52.526 54.000 -0.451 0.000 0.967 31 D CB 1.361 42.013 40.800 -0.246 0.000 1.139 31 D HN 0.360 nan 8.370 nan 0.000 0.466 32 P HA 0.269 nan 4.420 nan 0.000 0.310 32 P C -0.655 176.485 177.300 -0.268 0.000 1.309 32 P CA -0.522 62.346 63.100 -0.386 0.000 0.769 32 P CB 1.049 32.485 31.700 -0.440 0.000 1.327 33 E N -1.015 119.081 120.200 -0.172 0.000 2.366 33 E HA 0.435 4.786 4.350 0.000 0.000 0.266 33 E C 0.744 177.292 176.600 -0.086 0.000 1.051 33 E CA 0.802 57.138 56.400 -0.108 0.000 0.884 33 E CB -0.105 29.553 29.700 -0.070 0.000 1.006 33 E HN 0.776 nan 8.360 nan 0.000 0.417 34 G N 1.385 110.156 108.800 -0.049 0.000 2.542 34 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 34 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 34 G C -1.018 173.895 174.900 0.022 0.000 1.286 34 G CA -0.776 44.318 45.100 -0.010 0.000 0.904 34 G HN 0.347 nan 8.290 nan 0.000 0.577 35 L N 0.344 121.602 121.223 0.058 0.000 2.455 35 L HA 0.766 5.107 4.340 0.000 0.000 0.272 35 L C 0.471 177.462 176.870 0.202 0.000 1.174 35 L CA 0.255 55.158 54.840 0.106 0.000 0.869 35 L CB 0.167 42.286 42.059 0.100 0.000 1.130 35 L HN 0.627 nan 8.230 nan 0.000 0.474 36 F N 2.188 122.118 119.950 -0.033 0.000 3.049 36 F HA 0.554 5.081 4.527 0.000 0.000 0.329 36 F C -0.804 174.988 175.800 -0.013 0.000 1.208 36 F CA -1.063 56.900 58.000 -0.062 0.000 0.956 36 F CB 0.976 39.908 39.000 -0.113 0.000 1.469 36 F HN 0.119 nan 8.300 nan 0.000 0.516 37 L N 1.986 122.951 121.223 -0.430 0.000 2.312 37 L HA 0.272 4.612 4.340 0.000 0.000 0.281 37 L C 0.205 177.024 176.870 -0.084 0.000 1.070 37 L CA -0.295 54.363 54.840 -0.304 0.000 0.805 37 L CB 1.675 43.434 42.059 -0.500 0.000 1.174 37 L HN 0.653 nan 8.230 nan 0.000 0.434 38 Q N 1.351 121.136 119.800 -0.024 0.000 1.994 38 Q HA 0.032 4.372 4.340 0.000 0.000 0.197 38 Q C -0.417 175.608 176.000 0.043 0.000 0.981 38 Q CA 1.053 56.868 55.803 0.020 0.000 0.838 38 Q CB 0.337 29.067 28.738 -0.012 0.000 0.904 38 Q HN 0.836 nan 8.270 nan 0.000 0.460 39 D N -2.873 117.536 120.400 0.014 0.000 2.812 39 D HA 0.234 4.874 4.640 0.000 0.000 0.318 39 D C -0.906 175.411 176.300 0.027 0.000 1.234 39 D CA -0.667 53.362 54.000 0.048 0.000 0.989 39 D CB 0.067 40.891 40.800 0.041 0.000 1.442 39 D HN 0.147 nan 8.370 nan 0.000 0.537 40 N N -0.997 117.720 118.700 0.028 0.000 2.735 40 N HA -0.163 4.578 4.740 0.000 0.000 0.248 40 N C -0.738 174.760 175.510 -0.020 0.000 1.083 40 N CA 0.541 53.518 53.050 -0.122 0.000 0.703 40 N CB -1.166 37.256 38.487 -0.107 0.000 1.005 40 N HN 0.457 nan 8.380 nan 0.000 0.550 41 I N 0.800 121.446 120.570 0.126 0.000 2.353 41 I HA 0.362 4.532 4.170 0.000 0.000 0.293 41 I C 0.460 176.699 176.117 0.204 0.000 0.992 41 I CA -0.663 60.701 61.300 0.108 0.000 1.268 41 I CB 1.737 39.789 38.000 0.086 0.000 1.387 41 I HN -0.258 nan 8.210 nan 0.000 0.478 42 V N 5.024 124.996 119.914 0.097 0.000 2.686 42 V HA 0.773 4.893 4.120 0.000 0.000 0.306 42 V C -0.153 175.902 176.094 -0.065 0.000 1.065 42 V CA -0.589 61.728 62.300 0.027 0.000 0.894 42 V CB 1.621 33.407 31.823 -0.061 0.000 1.004 42 V HN 0.845 nan 8.190 nan 0.000 0.424 43 A N 3.006 125.778 122.820 -0.081 0.000 2.350 43 A HA 0.919 5.239 4.320 0.000 0.000 0.318 43 A C -0.624 176.877 177.584 -0.139 0.000 1.132 43 A CA -0.620 51.330 52.037 -0.146 0.000 0.811 43 A CB 1.744 20.649 19.000 -0.158 0.000 1.313 43 A HN 0.795 nan 8.150 nan 0.000 0.454 44 E N 0.620 120.696 120.200 -0.207 0.000 2.255 44 E HA 0.452 4.802 4.350 0.000 0.000 0.256 44 E C -1.887 174.611 176.600 -0.171 0.000 0.887 44 E CA -0.152 56.169 56.400 -0.132 0.000 0.782 44 E CB 1.115 30.737 29.700 -0.130 0.000 1.214 44 E HN 0.485 nan 8.360 nan 0.000 0.417 45 F N 1.158 121.069 119.950 -0.065 0.000 2.421 45 F HA 0.393 4.920 4.527 0.000 0.000 0.337 45 F C 0.699 176.488 175.800 -0.018 0.000 1.105 45 F CA -0.211 57.775 58.000 -0.022 0.000 1.049 45 F CB 1.968 40.977 39.000 0.015 0.000 1.139 45 F HN 0.158 nan 8.300 nan 0.000 0.479 46 S N 1.416 117.204 115.700 0.147 0.000 2.599 46 S HA 0.769 5.240 4.470 0.000 0.000 0.287 46 S C -1.585 173.085 174.600 0.117 0.000 1.105 46 S CA -0.711 57.549 58.200 0.100 0.000 0.899 46 S CB 2.201 65.430 63.200 0.049 0.000 1.100 46 S HN 0.431 nan 8.310 nan 0.000 0.482 47 V N 3.318 123.287 119.914 0.092 0.000 2.623 47 V HA 0.521 4.641 4.120 0.000 0.000 0.304 47 V C -1.147 174.988 176.094 0.068 0.000 1.054 47 V CA -0.769 61.587 62.300 0.093 0.000 0.882 47 V CB 1.744 33.614 31.823 0.078 0.000 1.002 47 V HN 1.057 nan 8.190 nan 0.000 0.424 48 D N 4.140 124.587 120.400 0.078 0.000 2.469 48 D HA 0.172 4.813 4.640 0.000 0.000 0.278 48 D C 0.953 177.247 176.300 -0.011 0.000 1.231 48 D CA 0.358 54.381 54.000 0.038 0.000 1.075 48 D CB 0.561 41.397 40.800 0.059 0.000 1.121 48 D HN 0.649 nan 8.370 nan 0.000 0.571 49 E N -0.769 119.413 120.200 -0.029 0.000 2.208 49 E HA -0.148 4.202 4.350 0.000 0.000 0.193 49 E C 0.711 177.260 176.600 -0.085 0.000 0.988 49 E CA 1.181 57.554 56.400 -0.045 0.000 0.828 49 E CB -0.828 28.856 29.700 -0.026 0.000 0.763 49 E HN 0.525 nan 8.360 nan 0.000 0.478 50 N N 0.421 119.016 118.700 -0.175 0.000 2.434 50 N HA 0.123 4.863 4.740 0.000 0.000 0.196 50 N C 0.454 175.799 175.510 -0.275 0.000 1.183 50 N CA 0.130 53.013 53.050 -0.279 0.000 0.849 50 N CB 0.410 38.608 38.487 -0.481 0.000 0.992 50 N HN 0.398 nan 8.380 nan 0.000 0.460 51 G N 1.001 109.720 108.800 -0.134 0.000 2.153 51 G HA2 -0.286 3.675 3.960 0.000 0.000 0.252 51 G HA3 -0.286 3.675 3.960 0.000 0.000 0.252 51 G C 0.312 175.277 174.900 0.108 0.000 0.994 51 G CA 0.128 45.220 45.100 -0.013 0.000 0.698 51 G HN 0.401 nan 8.290 nan 0.000 0.521 52 H N -1.046 118.085 119.070 0.102 0.000 1.758 52 H HA 0.653 5.210 4.556 0.001 0.000 0.283 52 H C 1.121 176.518 175.328 0.115 0.000 1.843 52 H CA 0.517 56.641 56.048 0.127 0.000 1.369 52 H CB 0.118 29.951 29.762 0.119 0.000 1.738 52 H HN 0.648 nan 8.280 nan 0.000 0.541 53 M N -0.208 119.569 119.600 0.295 0.000 2.462 53 M HA 0.251 4.731 4.480 0.000 0.000 0.275 53 M C -1.655 174.806 176.300 0.269 0.000 0.978 53 M CA -0.089 55.307 55.300 0.159 0.000 0.852 53 M CB 0.912 33.452 32.600 -0.100 0.000 1.925 53 M HN 0.684 nan 8.290 nan 0.000 0.545 54 S N 2.904 118.741 115.700 0.228 0.000 2.651 54 S HA 1.079 5.549 4.470 0.000 0.000 0.279 54 S C -1.103 173.566 174.600 0.114 0.000 1.148 54 S CA -0.179 58.162 58.200 0.235 0.000 0.837 54 S CB 2.271 65.530 63.200 0.100 0.000 1.138 54 S HN 1.496 nan 8.310 nan 0.000 0.478 55 A N 0.600 123.406 122.820 -0.024 0.000 2.610 55 A HA 0.911 5.231 4.320 0.000 0.000 0.291 55 A C -0.591 176.798 177.584 -0.324 0.000 1.086 55 A CA -0.402 51.455 52.037 -0.301 0.000 0.677 55 A CB 1.210 19.760 19.000 -0.750 0.000 1.278 55 A HN 1.871 nan 8.150 nan 0.000 0.414 56 T N -1.298 113.053 114.554 -0.339 0.000 2.886 56 T HA 0.860 5.210 4.350 0.000 0.000 0.292 56 T C -0.445 174.095 174.700 -0.266 0.000 1.012 56 T CA 0.022 61.954 62.100 -0.280 0.000 0.982 56 T CB 1.584 70.330 68.868 -0.204 0.000 1.018 56 T HN 2.187 nan 8.240 nan 0.000 0.451 57 A N 2.425 125.105 122.820 -0.233 0.000 2.401 57 A HA 0.872 5.192 4.320 0.000 0.000 0.310 57 A C -0.634 176.865 177.584 -0.141 0.000 1.075 57 A CA -0.989 50.936 52.037 -0.187 0.000 0.746 57 A CB 1.781 20.664 19.000 -0.196 0.000 1.277 57 A HN 0.942 nan 8.150 nan 0.000 0.425 58 K N 0.682 121.021 120.400 -0.103 0.000 2.427 58 K HA 0.692 5.013 4.320 0.000 0.000 0.252 58 K C -0.380 176.192 176.600 -0.046 0.000 0.931 58 K CA -0.228 56.020 56.287 -0.066 0.000 0.793 58 K CB 2.264 34.734 32.500 -0.050 0.000 1.211 58 K HN 1.323 nan 8.250 nan 0.000 0.426 59 G N 1.950 110.731 108.800 -0.031 0.000 2.523 59 G HA2 0.232 4.193 3.960 0.000 0.000 0.291 59 G HA3 0.232 4.193 3.960 0.000 0.000 0.291 59 G C -1.918 172.983 174.900 0.002 0.000 1.450 59 G CA -0.906 44.182 45.100 -0.021 0.000 0.790 59 G HN 0.536 nan 8.290 nan 0.000 0.496 60 R N -0.128 120.366 120.500 -0.009 0.000 2.410 60 R HA 0.644 4.984 4.340 0.000 0.000 0.288 60 R C -0.865 175.416 176.300 -0.033 0.000 1.051 60 R CA -0.320 55.762 56.100 -0.031 0.000 1.021 60 R CB 1.202 31.397 30.300 -0.174 0.000 1.032 60 R HN 0.316 nan 8.270 nan 0.000 0.481 61 V N 4.206 124.124 119.914 0.006 0.000 2.656 61 V HA 0.400 4.520 4.120 0.000 0.000 0.307 61 V C -0.487 175.638 176.094 0.052 0.000 1.051 61 V CA -0.984 61.340 62.300 0.038 0.000 0.893 61 V CB 1.696 33.568 31.823 0.082 0.000 0.999 61 V HN 0.701 nan 8.190 nan 0.000 0.426 62 R N 3.377 123.905 120.500 0.046 0.000 2.233 62 R HA 0.589 4.930 4.340 0.000 0.000 0.334 62 R C -0.885 175.464 176.300 0.081 0.000 1.037 62 R CA -0.409 55.725 56.100 0.058 0.000 0.920 62 R CB 0.240 30.557 30.300 0.029 0.000 1.137 62 R HN 0.618 nan 8.270 nan 0.000 0.492 63 L N 4.354 125.650 121.223 0.121 0.000 2.483 63 L HA -0.005 4.336 4.340 0.000 0.000 0.275 63 L C 1.502 178.368 176.870 -0.008 0.000 1.220 63 L CA 0.230 55.099 54.840 0.049 0.000 0.833 63 L CB 0.082 42.124 42.059 -0.027 0.000 1.102 63 L HN 0.624 nan 8.230 nan 0.000 0.490 64 L N 2.691 123.895 121.223 -0.032 0.000 2.103 64 L HA -0.270 4.071 4.340 0.000 0.000 0.215 64 L C 1.947 178.769 176.870 -0.080 0.000 1.080 64 L CA 2.206 57.021 54.840 -0.043 0.000 0.764 64 L CB -1.039 40.999 42.059 -0.035 0.000 0.890 64 L HN 0.973 nan 8.230 nan 0.000 0.435 65 N N -1.780 116.820 118.700 -0.167 0.000 2.501 65 N HA -0.148 4.592 4.740 0.000 0.000 0.195 65 N C 0.374 175.828 175.510 -0.094 0.000 1.213 65 N CA 0.631 53.548 53.050 -0.223 0.000 0.864 65 N CB -0.340 37.855 38.487 -0.486 0.000 0.999 65 N HN 0.432 nan 8.380 nan 0.000 0.454 66 N N -0.558 118.143 118.700 0.002 0.000 2.780 66 N HA -0.168 4.572 4.740 0.000 0.000 0.248 66 N C -1.620 174.045 175.510 0.259 0.000 1.102 66 N CA 0.503 53.612 53.050 0.098 0.000 0.697 66 N CB -1.457 37.081 38.487 0.085 0.000 1.028 66 N HN 0.519 nan 8.380 nan 0.000 0.554 67 W N 0.050 121.337 121.300 -0.022 0.000 2.315 67 W HA 0.272 4.933 4.660 0.000 0.000 0.316 67 W C 0.248 176.762 176.519 -0.009 0.000 1.211 67 W CA -0.778 56.555 57.345 -0.021 0.000 1.201 67 W CB 0.781 30.212 29.460 -0.049 0.000 1.184 67 W HN 0.002 nan 8.180 nan 0.000 0.544 68 D N 3.376 123.889 120.400 0.189 0.000 2.427 68 D HA 0.291 4.932 4.640 0.000 0.000 0.226 68 D C -0.442 175.944 176.300 0.144 0.000 1.076 68 D CA 0.067 54.123 54.000 0.094 0.000 0.849 68 D CB 1.205 42.027 40.800 0.036 0.000 1.052 68 D HN 0.163 nan 8.370 nan 0.000 0.515 69 V N 0.463 120.476 119.914 0.165 0.000 3.156 69 V HA 0.722 4.842 4.120 0.000 0.000 0.311 69 V C -0.963 175.271 176.094 0.234 0.000 1.208 69 V CA -0.769 61.658 62.300 0.212 0.000 1.063 69 V CB 2.183 34.124 31.823 0.196 0.000 1.098 69 V HN 0.524 nan 8.190 nan 0.000 0.452 70 C N 2.311 121.740 119.300 0.214 0.000 2.386 70 C HA 0.876 5.337 4.460 0.000 0.000 0.318 70 C C 0.664 175.719 174.990 0.108 0.000 1.128 70 C CA -0.364 58.752 59.018 0.163 0.000 1.438 70 C CB -0.469 27.362 27.740 0.153 0.000 1.987 70 C HN 1.295 nan 8.230 nan 0.000 0.426 71 A N 2.378 125.243 122.820 0.075 0.000 2.462 71 A HA 0.488 4.809 4.320 0.000 0.000 0.243 71 A C -0.256 177.311 177.584 -0.028 0.000 1.076 71 A CA 0.339 52.390 52.037 0.022 0.000 0.773 71 A CB 0.212 19.210 19.000 -0.004 0.000 1.010 71 A HN 0.799 nan 8.150 nan 0.000 0.493 72 D N 2.705 123.071 120.400 -0.056 0.000 2.414 72 D HA 0.476 5.116 4.640 0.000 0.000 0.232 72 D C -0.300 175.923 176.300 -0.129 0.000 1.070 72 D CA 0.089 54.039 54.000 -0.083 0.000 0.839 72 D CB 1.171 41.930 40.800 -0.067 0.000 1.079 72 D HN 0.364 nan 8.370 nan 0.000 0.521 73 M N 1.350 120.848 119.600 -0.170 0.000 2.664 73 M HA 0.543 5.023 4.480 0.000 0.000 0.314 73 M C -0.376 175.706 176.300 -0.364 0.000 1.200 73 M CA -1.082 54.080 55.300 -0.231 0.000 0.916 73 M CB 2.131 34.618 32.600 -0.189 0.000 1.717 73 M HN -0.036 nan 8.290 nan 0.000 0.470 74 V N -0.058 119.487 119.914 -0.615 0.000 2.823 74 V HA 0.987 5.107 4.120 0.000 0.000 0.312 74 V C 0.014 175.522 176.094 -0.977 0.000 1.072 74 V CA -0.789 61.001 62.300 -0.851 0.000 0.937 74 V CB 1.959 33.042 31.823 -1.233 0.000 1.013 74 V HN 1.022 nan 8.190 nan 0.000 0.430 75 G N 0.901 109.269 108.800 -0.720 0.000 2.731 75 G HA2 0.694 4.655 3.960 0.000 0.000 0.298 75 G HA3 0.694 4.655 3.960 0.000 0.000 0.298 75 G C -0.731 173.875 174.900 -0.490 0.000 1.424 75 G CA -0.337 44.398 45.100 -0.607 0.000 1.029 75 G HN 0.897 nan 8.290 nan 0.000 0.518 76 T N -0.921 113.423 114.554 -0.350 0.000 2.807 76 T HA 0.747 5.097 4.350 0.000 0.000 0.279 76 T C -0.941 173.633 174.700 -0.209 0.000 0.993 76 T CA -0.698 61.340 62.100 -0.104 0.000 0.970 76 T CB 1.395 70.323 68.868 0.101 0.000 0.950 76 T HN 0.218 nan 8.240 nan 0.000 0.441 77 F N 0.917 120.862 119.950 -0.008 0.000 2.469 77 F HA 0.578 5.105 4.527 0.000 0.000 0.332 77 F C 0.847 176.721 175.800 0.124 0.000 1.103 77 F CA -0.803 57.216 58.000 0.032 0.000 0.979 77 F CB 2.273 41.148 39.000 -0.208 0.000 1.137 77 F HN 0.524 nan 8.300 nan 0.000 0.463 78 T N 2.177 116.979 114.554 0.413 0.000 2.794 78 T HA 0.314 4.664 4.350 0.000 0.000 0.280 78 T C -0.774 174.218 174.700 0.488 0.000 0.987 78 T CA -0.794 61.515 62.100 0.348 0.000 0.993 78 T CB 0.723 69.728 68.868 0.230 0.000 0.939 78 T HN 0.385 nan 8.240 nan 0.000 0.449 79 D N 2.019 122.666 120.400 0.411 0.000 2.357 79 D HA 0.429 5.069 4.640 0.000 0.000 0.242 79 D C 1.006 177.376 176.300 0.117 0.000 1.153 79 D CA -0.100 54.073 54.000 0.289 0.000 0.918 79 D CB 0.659 41.608 40.800 0.249 0.000 1.181 79 D HN 0.578 nan 8.370 nan 0.000 0.435 80 T N -2.773 111.764 114.554 -0.030 0.000 2.633 80 T HA 0.277 4.627 4.350 0.000 0.000 0.262 80 T C 0.670 175.335 174.700 -0.059 0.000 0.920 80 T CA -0.810 61.272 62.100 -0.030 0.000 1.062 80 T CB 0.968 69.806 68.868 -0.049 0.000 1.390 80 T HN 0.428 nan 8.240 nan 0.000 0.549 81 E N 0.600 120.763 120.200 -0.061 0.000 2.445 81 E HA 0.025 4.376 4.350 0.000 0.000 0.189 81 E C -0.486 176.051 176.600 -0.105 0.000 1.069 81 E CA 0.092 56.456 56.400 -0.060 0.000 0.871 81 E CB -0.109 29.565 29.700 -0.043 0.000 0.991 81 E HN 0.650 nan 8.360 nan 0.000 0.481 82 D N 1.133 121.433 120.400 -0.167 0.000 2.696 82 D HA 0.171 4.811 4.640 0.000 0.000 0.251 82 D C -2.031 174.109 176.300 -0.267 0.000 1.188 82 D CA -2.150 51.725 54.000 -0.209 0.000 0.876 82 D CB 2.267 42.891 40.800 -0.292 0.000 1.334 82 D HN -0.223 nan 8.370 nan 0.000 0.540 83 P HA -0.068 nan 4.420 nan 0.000 0.222 83 P C 0.689 177.868 177.300 -0.202 0.000 1.142 83 P CA 0.705 63.732 63.100 -0.123 0.000 0.788 83 P CB 0.289 32.005 31.700 0.027 0.000 0.767 84 A N -1.349 121.256 122.820 -0.359 0.000 2.343 84 A HA 0.145 4.465 4.320 0.000 0.000 0.223 84 A C 0.773 177.975 177.584 -0.636 0.000 1.214 84 A CA 0.098 51.812 52.037 -0.538 0.000 0.900 84 A CB -0.059 18.723 19.000 -0.363 0.000 0.942 84 A HN 0.108 nan 8.150 nan 0.000 0.507 85 K N 0.124 120.100 120.400 -0.707 0.000 2.394 85 K HA 0.615 4.936 4.320 0.000 0.000 0.260 85 K C -1.680 174.671 176.600 -0.415 0.000 0.967 85 K CA -0.212 55.762 56.287 -0.521 0.000 0.855 85 K CB 1.360 33.401 32.500 -0.765 0.000 1.101 85 K HN 0.201 nan 8.250 nan 0.000 0.433 86 F N 1.187 121.319 119.950 0.303 0.000 2.598 86 F HA 0.420 4.947 4.527 0.000 0.000 0.327 86 F C 0.340 176.395 175.800 0.425 0.000 1.057 86 F CA -1.101 57.115 58.000 0.360 0.000 0.957 86 F CB 1.400 40.680 39.000 0.467 0.000 1.278 86 F HN 0.031 nan 8.300 nan 0.000 0.484 87 K N 2.767 123.497 120.400 0.550 0.000 2.316 87 K HA 0.387 4.707 4.320 0.000 0.000 0.267 87 K C -0.982 175.805 176.600 0.312 0.000 1.025 87 K CA -0.301 56.206 56.287 0.365 0.000 0.896 87 K CB 1.906 34.560 32.500 0.256 0.000 1.124 87 K HN 0.708 nan 8.250 nan 0.000 0.451 88 M N 3.469 123.212 119.600 0.238 0.000 2.101 88 M HA 0.197 4.677 4.480 0.000 0.000 0.340 88 M C -0.723 175.629 176.300 0.086 0.000 1.057 88 M CA -0.534 54.753 55.300 -0.021 0.000 0.984 88 M CB 0.855 33.347 32.600 -0.180 0.000 1.560 88 M HN 0.389 nan 8.290 nan 0.000 0.435 89 K N 5.069 125.485 120.400 0.027 0.000 2.156 89 K HA 0.462 4.783 4.320 0.000 0.000 0.271 89 K C -1.821 174.889 176.600 0.183 0.000 0.995 89 K CA -0.397 55.970 56.287 0.133 0.000 0.890 89 K CB 0.927 33.528 32.500 0.168 0.000 1.073 89 K HN 0.654 nan 8.250 nan 0.000 0.454 90 Y N 1.040 121.423 120.300 0.138 0.000 2.615 90 Y HA 0.761 5.312 4.550 0.000 0.000 0.341 90 Y C -1.584 174.469 175.900 0.255 0.000 1.089 90 Y CA -1.340 56.746 58.100 -0.023 0.000 1.049 90 Y CB 0.882 39.249 38.460 -0.155 0.000 1.296 90 Y HN 0.757 nan 8.280 nan 0.000 0.470 91 W N 0.242 121.539 121.300 -0.005 0.000 2.937 91 W HA 0.842 5.502 4.660 0.000 0.000 0.360 91 W C -1.326 175.180 176.519 -0.022 0.000 1.215 91 W CA -1.615 55.684 57.345 -0.076 0.000 1.183 91 W CB 0.948 30.332 29.460 -0.126 0.000 1.458 91 W HN 0.886 nan 8.180 nan 0.000 0.574 92 G N 0.131 109.012 108.800 0.134 0.000 2.489 92 G HA2 0.475 4.435 3.960 0.000 0.000 0.327 92 G HA3 0.475 4.435 3.960 0.000 0.000 0.327 92 G C 0.286 175.193 174.900 0.012 0.000 1.189 92 G CA -0.402 44.676 45.100 -0.035 0.000 0.962 92 G HN 1.493 nan 8.290 nan 0.000 0.486 93 V N -0.976 118.902 119.914 -0.060 0.000 2.427 93 V HA 0.274 4.395 4.120 0.000 0.000 0.248 93 V C 1.403 177.458 176.094 -0.065 0.000 1.051 93 V CA 1.704 63.996 62.300 -0.012 0.000 1.048 93 V CB -0.873 30.939 31.823 -0.019 0.000 0.666 93 V HN 0.995 nan 8.190 nan 0.000 0.456 94 A N 0.997 123.682 122.820 -0.226 0.000 2.328 94 A HA 0.575 4.896 4.320 0.000 0.000 0.284 94 A C 1.557 178.871 177.584 -0.450 0.000 1.160 94 A CA 0.332 52.139 52.037 -0.383 0.000 0.818 94 A CB 0.887 19.347 19.000 -0.901 0.000 1.087 94 A HN 0.876 nan 8.150 nan 0.000 0.504 95 S N 1.970 117.562 115.700 -0.180 0.000 2.400 95 S HA -0.221 4.250 4.470 0.000 0.000 0.232 95 S C 1.284 175.852 174.600 -0.052 0.000 1.025 95 S CA 1.779 59.939 58.200 -0.066 0.000 0.993 95 S CB -0.897 62.323 63.200 0.032 0.000 0.808 95 S HN 1.115 nan 8.310 nan 0.000 0.478 96 F N 1.272 121.257 119.950 0.059 0.000 2.722 96 F HA 0.440 4.967 4.527 0.001 0.000 0.298 96 F C 0.502 176.340 175.800 0.063 0.000 1.175 96 F CA -0.731 57.302 58.000 0.054 0.000 1.462 96 F CB -0.922 38.113 39.000 0.059 0.000 1.111 96 F HN 0.058 nan 8.300 nan 0.000 0.592 97 L N 1.507 122.554 121.223 -0.294 0.000 2.418 97 L HA 0.195 4.535 4.340 0.000 0.000 0.265 97 L C 0.689 177.572 176.870 0.022 0.000 1.143 97 L CA -0.680 54.087 54.840 -0.120 0.000 0.809 97 L CB 0.827 42.746 42.059 -0.234 0.000 1.124 97 L HN 0.220 nan 8.230 nan 0.000 0.456 98 Q N 2.508 122.369 119.800 0.103 0.000 2.361 98 Q HA 0.135 4.475 4.340 0.000 0.000 0.276 98 Q C -1.150 174.910 176.000 0.100 0.000 1.022 98 Q CA 0.116 55.999 55.803 0.134 0.000 0.898 98 Q CB 0.837 29.695 28.738 0.200 0.000 1.246 98 Q HN 0.476 nan 8.270 nan 0.000 0.410 99 K N 1.438 121.808 120.400 -0.049 0.000 2.208 99 K HA 0.860 5.181 4.320 0.000 0.000 0.247 99 K C -0.588 175.712 176.600 -0.501 0.000 0.953 99 K CA -0.257 55.874 56.287 -0.259 0.000 0.837 99 K CB 2.169 34.589 32.500 -0.133 0.000 1.131 99 K HN 0.871 nan 8.250 nan 0.000 0.431 100 G N 0.707 108.957 108.800 -0.917 0.000 2.321 100 G HA2 0.271 4.231 3.960 0.000 0.000 0.296 100 G HA3 0.271 4.231 3.960 0.000 0.000 0.296 100 G C -1.855 172.795 174.900 -0.417 0.000 1.287 100 G CA -0.775 43.989 45.100 -0.558 0.000 0.846 100 G HN 0.487 nan 8.290 nan 0.000 0.508 101 N N 0.063 118.794 118.700 0.052 0.000 2.519 101 N HA 0.523 5.263 4.740 0.000 0.000 0.291 101 N C -2.109 173.562 175.510 0.269 0.000 1.107 101 N CA -0.487 52.673 53.050 0.183 0.000 0.904 101 N CB 2.100 40.637 38.487 0.083 0.000 1.500 101 N HN 0.388 nan 8.380 nan 0.000 0.510 102 D N 0.589 121.190 120.400 0.334 0.000 2.575 102 D HA 0.259 4.899 4.640 0.000 0.000 0.236 102 D C -0.842 175.592 176.300 0.223 0.000 1.075 102 D CA -0.355 53.800 54.000 0.258 0.000 0.860 102 D CB 1.464 42.459 40.800 0.324 0.000 1.475 102 D HN 0.335 nan 8.370 nan 0.000 0.474 103 D N 0.197 120.663 120.400 0.110 0.000 2.399 103 D HA 0.092 4.733 4.640 0.000 0.000 0.241 103 D C -0.329 176.081 176.300 0.183 0.000 1.133 103 D CA 0.585 54.664 54.000 0.132 0.000 0.890 103 D CB 0.391 41.076 40.800 -0.191 0.000 1.201 103 D HN 0.324 nan 8.370 nan 0.000 0.432 104 H N 1.870 121.173 119.070 0.388 0.000 3.036 104 H HA 0.267 4.823 4.556 0.000 0.000 0.295 104 H C -1.267 174.451 175.328 0.650 0.000 1.124 104 H CA -0.789 55.527 56.048 0.446 0.000 1.507 104 H CB 0.220 30.375 29.762 0.656 0.000 1.591 104 H HN 0.204 nan 8.280 nan 0.000 0.510 105 W N 5.536 126.856 121.300 0.034 0.000 2.496 105 W HA 0.351 5.011 4.660 0.001 0.000 0.327 105 W C -0.562 175.873 176.519 -0.139 0.000 1.086 105 W CA -1.165 56.178 57.345 -0.004 0.000 1.222 105 W CB 0.851 30.360 29.460 0.081 0.000 1.304 105 W HN 0.435 nan 8.180 nan 0.000 0.547 106 I N 5.949 126.459 120.570 -0.100 0.000 2.291 106 I HA 0.009 4.179 4.170 0.000 0.000 0.290 106 I C 1.032 177.019 176.117 -0.217 0.000 1.050 106 I CA -0.589 60.504 61.300 -0.344 0.000 1.245 106 I CB 0.454 37.876 38.000 -0.964 0.000 1.405 106 I HN 0.310 nan 8.210 nan 0.000 0.478 107 I N 3.491 124.006 120.570 -0.092 0.000 2.133 107 I HA -0.066 4.104 4.170 0.000 0.000 0.238 107 I C 0.806 176.864 176.117 -0.100 0.000 1.074 107 I CA 1.511 62.773 61.300 -0.065 0.000 1.342 107 I CB -0.512 37.463 38.000 -0.042 0.000 1.053 107 I HN 0.517 nan 8.210 nan 0.000 0.404 108 D N -1.394 118.935 120.400 -0.119 0.000 2.654 108 D HA 0.482 5.122 4.640 0.000 0.000 0.231 108 D C -0.995 175.065 176.300 -0.400 0.000 1.239 108 D CA -0.123 53.793 54.000 -0.140 0.000 0.790 108 D CB 2.301 43.134 40.800 0.055 0.000 1.480 108 D HN 0.044 nan 8.370 nan 0.000 0.442 109 T N 0.090 114.279 114.554 -0.608 0.000 2.907 109 T HA 0.337 4.687 4.350 0.000 0.000 0.344 109 T C -1.405 172.790 174.700 -0.842 0.000 1.675 109 T CA -0.481 60.991 62.100 -1.047 0.000 1.076 109 T CB 1.026 69.517 68.868 -0.628 0.000 1.483 109 T HN 0.401 nan 8.240 nan 0.000 0.487 110 D N 1.297 121.259 120.400 -0.729 0.000 2.469 110 D HA 0.106 4.746 4.640 0.000 0.000 0.215 110 D C 0.736 177.061 176.300 0.042 0.000 1.154 110 D CA -0.058 53.850 54.000 -0.153 0.000 0.832 110 D CB -0.299 40.639 40.800 0.231 0.000 1.008 110 D HN 0.695 nan 8.370 nan 0.000 0.506 111 Y N 0.065 120.486 120.300 0.202 0.000 3.666 111 Y HA -0.306 4.244 4.550 0.001 0.000 0.412 111 Y C 1.590 177.617 175.900 0.213 0.000 1.125 111 Y CA 1.715 60.007 58.100 0.319 0.000 2.428 111 Y CB -1.391 37.174 38.460 0.176 0.000 0.885 111 Y HN 0.172 nan 8.280 nan 0.000 0.504 112 E N -1.315 119.073 120.200 0.313 0.000 2.389 112 E HA 0.174 4.525 4.350 0.000 0.000 0.199 112 E C 1.603 178.313 176.600 0.183 0.000 0.978 112 E CA 1.273 57.779 56.400 0.177 0.000 0.912 112 E CB 0.360 30.159 29.700 0.165 0.000 0.907 112 E HN 0.635 nan 8.360 nan 0.000 0.494 113 T N -0.349 114.412 114.554 0.345 0.000 3.115 113 T HA 0.170 4.520 4.350 0.000 0.000 0.256 113 T C -0.045 175.085 174.700 0.716 0.000 0.970 113 T CA -0.004 62.360 62.100 0.441 0.000 1.010 113 T CB 0.598 69.706 68.868 0.400 0.000 1.151 113 T HN 0.130 nan 8.240 nan 0.000 0.479 114 F N 0.647 120.862 119.950 0.442 0.000 2.662 114 F HA 0.878 5.405 4.527 0.001 0.000 0.312 114 F C -1.842 174.073 175.800 0.191 0.000 1.113 114 F CA -2.152 56.087 58.000 0.398 0.000 0.951 114 F CB 0.978 39.881 39.000 -0.162 0.000 1.344 114 F HN 0.043 nan 8.300 nan 0.000 0.462 115 A N 1.539 124.268 122.820 -0.152 0.000 2.520 115 A HA 0.766 5.086 4.320 0.000 0.000 0.298 115 A C -2.197 175.425 177.584 0.064 0.000 1.051 115 A CA -0.784 51.038 52.037 -0.359 0.000 0.690 115 A CB 1.708 20.334 19.000 -0.624 0.000 1.281 115 A HN 1.064 nan 8.150 nan 0.000 0.402 116 V N 3.147 123.070 119.914 0.014 0.000 2.407 116 V HA 0.520 4.641 4.120 0.000 0.000 0.291 116 V C -0.102 176.041 176.094 0.082 0.000 1.018 116 V CA -0.477 61.886 62.300 0.105 0.000 0.842 116 V CB 1.349 33.233 31.823 0.101 0.000 0.996 116 V HN 0.950 nan 8.190 nan 0.000 0.426 117 Q N 3.855 123.756 119.800 0.168 0.000 2.297 117 Q HA 0.603 4.943 4.340 0.000 0.000 0.269 117 Q C -2.147 173.942 176.000 0.147 0.000 1.051 117 Q CA -0.623 55.260 55.803 0.134 0.000 0.869 117 Q CB 3.064 31.979 28.738 0.296 0.000 1.346 117 Q HN 0.723 nan 8.270 nan 0.000 0.457 118 Y N -0.447 119.769 120.300 -0.141 0.000 2.558 118 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 118 Y C -1.830 173.796 175.900 -0.456 0.000 1.125 118 Y CA -0.314 57.636 58.100 -0.251 0.000 1.039 118 Y CB 1.990 40.388 38.460 -0.104 0.000 1.331 118 Y HN 0.598 nan 8.280 nan 0.000 0.456 119 S N 3.156 118.024 115.700 -1.387 0.000 2.546 119 S HA 0.462 4.932 4.470 0.000 0.000 0.272 119 S C -1.830 171.959 174.600 -1.352 0.000 1.140 119 S CA -0.678 56.764 58.200 -1.262 0.000 0.920 119 S CB 1.324 63.956 63.200 -0.947 0.000 1.083 119 S HN 0.870 nan 8.310 nan 0.000 0.476 120 C N 4.538 123.247 119.300 -0.985 0.000 2.301 120 C HA 0.533 4.994 4.460 0.000 0.000 0.323 120 C C 1.233 176.011 174.990 -0.353 0.000 1.265 120 C CA -0.546 58.105 59.018 -0.613 0.000 1.503 120 C CB -0.305 27.170 27.740 -0.443 0.000 2.195 120 C HN 1.035 nan 8.230 nan 0.000 0.477 121 R N 2.666 123.036 120.500 -0.216 0.000 2.280 121 R HA 0.239 4.579 4.340 0.000 0.000 0.195 121 R C -0.528 175.730 176.300 -0.071 0.000 0.935 121 R CA 0.161 56.203 56.100 -0.096 0.000 1.033 121 R CB 0.228 30.513 30.300 -0.024 0.000 0.964 121 R HN 0.628 nan 8.270 nan 0.000 0.489 122 L N 0.604 121.772 121.223 -0.093 0.000 2.565 122 L HA 0.357 4.697 4.340 0.000 0.000 0.261 122 L C -1.808 175.022 176.870 -0.065 0.000 0.932 122 L CA -0.756 54.047 54.840 -0.061 0.000 0.878 122 L CB 1.878 43.912 42.059 -0.043 0.000 1.333 122 L HN -0.226 nan 8.230 nan 0.000 0.409 123 L N 4.479 125.672 121.223 -0.051 0.000 2.307 123 L HA 0.552 4.892 4.340 0.000 0.000 0.282 123 L C 0.126 176.976 176.870 -0.033 0.000 1.051 123 L CA 0.091 54.903 54.840 -0.047 0.000 0.804 123 L CB 1.108 43.143 42.059 -0.040 0.000 1.197 123 L HN 0.663 nan 8.230 nan 0.000 0.431 124 N N 2.253 120.934 118.700 -0.031 0.000 2.445 124 N HA 0.129 4.869 4.740 0.000 0.000 0.264 124 N C 0.889 176.387 175.510 -0.021 0.000 1.227 124 N CA -0.582 52.453 53.050 -0.023 0.000 0.963 124 N CB 0.872 39.347 38.487 -0.021 0.000 1.188 124 N HN 0.434 nan 8.380 nan 0.000 0.491 125 L N 1.019 122.232 121.223 -0.016 0.000 2.261 125 L HA -0.169 4.171 4.340 0.000 0.000 0.216 125 L C 1.418 178.279 176.870 -0.015 0.000 1.114 125 L CA 1.582 56.414 54.840 -0.014 0.000 0.777 125 L CB -1.296 40.757 42.059 -0.011 0.000 0.910 125 L HN 0.639 nan 8.230 nan 0.000 0.440 126 D N -1.707 118.683 120.400 -0.017 0.000 2.340 126 D HA 0.072 4.712 4.640 0.000 0.000 0.220 126 D C 1.599 177.882 176.300 -0.028 0.000 1.039 126 D CA 0.883 54.872 54.000 -0.018 0.000 0.866 126 D CB 0.045 40.837 40.800 -0.015 0.000 0.913 126 D HN 0.285 nan 8.370 nan 0.000 0.523 127 G N 0.035 108.814 108.800 -0.035 0.000 2.175 127 G HA2 -0.265 3.696 3.960 0.000 0.000 0.244 127 G HA3 -0.265 3.696 3.960 0.000 0.000 0.244 127 G C 0.554 175.406 174.900 -0.080 0.000 0.982 127 G CA 0.521 45.589 45.100 -0.053 0.000 0.641 127 G HN 0.770 nan 8.290 nan 0.000 0.527 128 T N -2.290 112.230 114.554 -0.057 0.000 2.810 128 T HA 0.568 4.918 4.350 0.000 0.000 0.277 128 T C 0.681 175.355 174.700 -0.043 0.000 0.973 128 T CA -0.055 62.012 62.100 -0.056 0.000 0.949 128 T CB 1.942 70.800 68.868 -0.016 0.000 1.075 128 T HN 1.114 nan 8.240 nan 0.000 0.537 129 C N 0.517 119.813 119.300 -0.006 0.000 2.341 129 C HA 0.791 5.251 4.460 0.000 0.000 0.338 129 C C 1.539 176.523 174.990 -0.011 0.000 1.257 129 C CA 0.014 59.028 59.018 -0.007 0.000 1.883 129 C CB -0.287 27.491 27.740 0.063 0.000 2.334 129 C HN 1.056 nan 8.230 nan 0.000 0.524 130 A N 2.855 125.653 122.820 -0.036 0.000 2.044 130 A HA 0.248 4.568 4.320 0.000 0.000 0.213 130 A C 0.331 177.884 177.584 -0.051 0.000 1.169 130 A CA 0.858 52.873 52.037 -0.037 0.000 0.724 130 A CB -0.060 18.919 19.000 -0.035 0.000 0.840 130 A HN 0.862 nan 8.150 nan 0.000 0.463 131 D N -0.321 120.035 120.400 -0.074 0.000 2.479 131 D HA 0.469 5.109 4.640 0.000 0.000 0.246 131 D C -0.686 175.527 176.300 -0.144 0.000 1.336 131 D CA 0.218 54.161 54.000 -0.095 0.000 0.967 131 D CB 1.276 42.031 40.800 -0.076 0.000 1.275 131 D HN 0.214 nan 8.370 nan 0.000 0.577 132 S N 2.071 117.668 115.700 -0.172 0.000 2.667 132 S HA 0.861 5.331 4.470 0.000 0.000 0.292 132 S C -1.143 173.295 174.600 -0.271 0.000 1.126 132 S CA -0.855 57.169 58.200 -0.293 0.000 0.881 132 S CB 1.539 64.590 63.200 -0.250 0.000 1.132 132 S HN 0.484 nan 8.310 nan 0.000 0.492 133 Y N -1.197 118.806 120.300 -0.494 0.000 2.504 133 Y HA 0.843 5.393 4.550 0.000 0.000 0.344 133 Y C -0.780 174.890 175.900 -0.383 0.000 1.023 133 Y CA -0.852 56.938 58.100 -0.516 0.000 1.020 133 Y CB 1.481 39.507 38.460 -0.723 0.000 1.282 133 Y HN 0.885 nan 8.280 nan 0.000 0.454 134 S N 3.709 119.239 115.700 -0.283 0.000 2.546 134 S HA 0.770 5.241 4.470 0.000 0.000 0.272 134 S C -2.071 172.426 174.600 -0.171 0.000 1.140 134 S CA -0.497 57.621 58.200 -0.135 0.000 0.920 134 S CB 0.568 63.801 63.200 0.054 0.000 1.083 134 S HN 0.556 nan 8.310 nan 0.000 0.476 135 F N 2.527 122.541 119.950 0.107 0.000 2.522 135 F HA 0.638 5.166 4.527 0.000 0.000 0.324 135 F C -0.086 175.619 175.800 -0.158 0.000 1.077 135 F CA -0.709 57.220 58.000 -0.119 0.000 0.944 135 F CB 2.156 40.707 39.000 -0.748 0.000 1.175 135 F HN 0.314 nan 8.300 nan 0.000 0.468 136 V N 4.210 124.179 119.914 0.092 0.000 2.357 136 V HA 0.384 4.505 4.120 0.000 0.000 0.284 136 V C -0.772 175.432 176.094 0.184 0.000 1.018 136 V CA -0.662 61.740 62.300 0.170 0.000 0.841 136 V CB 0.806 32.747 31.823 0.197 0.000 0.991 136 V HN 0.461 nan 8.190 nan 0.000 0.437 137 F N 2.671 122.865 119.950 0.406 0.000 2.538 137 F HA 0.858 5.386 4.527 0.001 0.000 0.325 137 F C 0.430 176.632 175.800 0.669 0.000 1.066 137 F CA -0.671 57.593 58.000 0.441 0.000 0.946 137 F CB 2.047 41.170 39.000 0.205 0.000 1.199 137 F HN 0.514 nan 8.300 nan 0.000 0.473 138 A N 2.194 125.567 122.820 0.921 0.000 2.401 138 A HA 0.680 5.000 4.320 0.000 0.000 0.310 138 A C 0.640 178.620 177.584 0.661 0.000 1.075 138 A CA -0.674 51.844 52.037 0.801 0.000 0.746 138 A CB 1.509 20.694 19.000 0.309 0.000 1.277 138 A HN 0.697 nan 8.150 nan 0.000 0.425 139 R N 0.455 121.186 120.500 0.386 0.000 2.090 139 R HA 0.041 4.381 4.340 0.000 0.000 0.228 139 R C -0.318 176.054 176.300 0.120 0.000 1.110 139 R CA 1.004 57.109 56.100 0.008 0.000 0.973 139 R CB 0.020 30.252 30.300 -0.115 0.000 0.869 139 R HN 0.787 nan 8.270 nan 0.000 0.440 140 D N 0.300 120.737 120.400 0.062 0.000 2.308 140 D HA 0.173 4.813 4.640 0.000 0.000 0.242 140 D C -2.048 174.095 176.300 -0.263 0.000 1.059 140 D CA -2.045 51.884 54.000 -0.119 0.000 0.830 140 D CB 2.344 43.110 40.800 -0.056 0.000 1.161 140 D HN -0.112 nan 8.370 nan 0.000 0.494 141 P HA 0.085 nan 4.420 nan 0.000 0.258 141 P C 0.419 177.517 177.300 -0.336 0.000 1.319 141 P CA 0.249 62.996 63.100 -0.589 0.000 0.785 141 P CB 0.292 31.486 31.700 -0.844 0.000 1.252 142 S N -1.664 113.887 115.700 -0.249 0.000 2.540 142 S HA 0.481 4.951 4.470 0.000 0.000 0.222 142 S C 1.083 175.571 174.600 -0.186 0.000 1.008 142 S CA 0.325 58.419 58.200 -0.175 0.000 0.939 142 S CB 0.420 63.546 63.200 -0.122 0.000 0.865 142 S HN 0.471 nan 8.310 nan 0.000 0.499 143 G N 1.597 110.240 108.800 -0.261 0.000 2.416 143 G HA2 -0.056 3.904 3.960 0.000 0.000 0.203 143 G HA3 -0.056 3.904 3.960 0.000 0.000 0.203 143 G C -1.361 173.366 174.900 -0.288 0.000 1.227 143 G CA -0.870 43.960 45.100 -0.449 0.000 1.041 143 G HN 0.195 nan 8.290 nan 0.000 0.546 144 F N 1.075 121.046 119.950 0.035 0.000 2.576 144 F HA 0.761 5.289 4.527 0.000 0.000 0.313 144 F C 1.029 176.827 175.800 -0.004 0.000 1.078 144 F CA -0.550 57.465 58.000 0.024 0.000 0.921 144 F CB 1.741 40.740 39.000 -0.003 0.000 1.232 144 F HN 0.890 nan 8.300 nan 0.000 0.459 145 S N 1.363 117.197 115.700 0.222 0.000 2.617 145 S HA 0.270 4.740 4.470 0.000 0.000 0.255 145 S C -2.030 172.626 174.600 0.094 0.000 1.318 145 S CA -0.809 57.457 58.200 0.109 0.000 0.978 145 S CB 0.475 63.718 63.200 0.071 0.000 0.961 145 S HN 0.421 nan 8.310 nan 0.000 0.582 146 P HA -0.011 nan 4.420 nan 0.000 0.220 146 P C 0.781 178.070 177.300 -0.018 0.000 1.148 146 P CA 1.139 64.251 63.100 0.019 0.000 0.803 146 P CB -0.076 31.629 31.700 0.008 0.000 0.782 147 E N -0.654 119.528 120.200 -0.029 0.000 2.170 147 E HA -0.071 4.280 4.350 0.000 0.000 0.191 147 E C 1.943 178.459 176.600 -0.140 0.000 0.981 147 E CA 0.477 56.837 56.400 -0.067 0.000 0.830 147 E CB -0.924 28.750 29.700 -0.044 0.000 0.775 147 E HN 0.073 nan 8.360 nan 0.000 0.470 148 V N 0.448 120.266 119.914 -0.160 0.000 2.719 148 V HA -0.210 3.910 4.120 0.000 0.000 0.252 148 V C 1.747 177.569 176.094 -0.453 0.000 1.065 148 V CA 1.471 63.535 62.300 -0.394 0.000 1.086 148 V CB -0.086 31.434 31.823 -0.504 0.000 0.700 148 V HN 0.215 nan 8.190 nan 0.000 0.467 149 Q N 0.457 120.140 119.800 -0.194 0.000 2.096 149 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 149 Q C 2.334 178.235 176.000 -0.165 0.000 0.982 149 Q CA 2.001 57.737 55.803 -0.112 0.000 0.850 149 Q CB -0.428 28.320 28.738 0.016 0.000 0.901 149 Q HN 0.666 nan 8.270 nan 0.000 0.422 150 K N 1.507 121.820 120.400 -0.145 0.000 2.147 150 K HA -0.152 4.168 4.320 0.000 0.000 0.205 150 K C 1.712 178.209 176.600 -0.172 0.000 1.049 150 K CA 1.246 57.457 56.287 -0.128 0.000 0.936 150 K CB -0.231 32.212 32.500 -0.094 0.000 0.722 150 K HN 0.255 nan 8.250 nan 0.000 0.446 151 I N 0.826 121.244 120.570 -0.254 0.000 2.353 151 I HA -0.200 3.970 4.170 0.000 0.000 0.248 151 I C 2.301 178.247 176.117 -0.285 0.000 1.119 151 I CA 0.421 61.556 61.300 -0.275 0.000 1.417 151 I CB 0.064 37.843 38.000 -0.368 0.000 1.078 151 I HN -0.121 nan 8.210 nan 0.000 0.421 152 V N 1.751 121.438 119.914 -0.379 0.000 2.358 152 V HA -0.257 3.863 4.120 0.000 0.000 0.246 152 V C 2.566 178.533 176.094 -0.212 0.000 1.047 152 V CA 2.131 64.256 62.300 -0.293 0.000 1.035 152 V CB -0.818 30.812 31.823 -0.322 0.000 0.658 152 V HN 0.507 nan 8.190 nan 0.000 0.452 153 R N 1.156 121.546 120.500 -0.183 0.000 2.091 153 R HA -0.252 4.088 4.340 0.000 0.000 0.238 153 R C 2.203 178.427 176.300 -0.126 0.000 1.136 153 R CA 2.126 58.140 56.100 -0.144 0.000 0.959 153 R CB -0.911 29.327 30.300 -0.103 0.000 0.856 153 R HN 0.581 nan 8.270 nan 0.000 0.437 154 Q N 0.738 120.466 119.800 -0.121 0.000 2.084 154 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 154 Q C 1.964 177.898 176.000 -0.110 0.000 0.978 154 Q CA 1.425 57.167 55.803 -0.101 0.000 0.844 154 Q CB 0.078 28.761 28.738 -0.091 0.000 0.898 154 Q HN 0.364 nan 8.270 nan 0.000 0.426 155 R N 0.222 120.651 120.500 -0.118 0.000 2.096 155 R HA -0.133 4.207 4.340 0.000 0.000 0.235 155 R C 2.235 178.440 176.300 -0.159 0.000 1.127 155 R CA 1.468 57.491 56.100 -0.127 0.000 0.968 155 R CB -0.420 29.829 30.300 -0.085 0.000 0.861 155 R HN 0.537 nan 8.270 nan 0.000 0.440 156 Q N 0.651 120.366 119.800 -0.142 0.000 2.061 156 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 156 Q C 2.026 177.980 176.000 -0.076 0.000 0.984 156 Q CA 1.608 57.352 55.803 -0.097 0.000 0.846 156 Q CB -0.115 28.520 28.738 -0.171 0.000 0.902 156 Q HN 0.273 nan 8.270 nan 0.000 0.421 157 E N 1.187 121.336 120.200 -0.084 0.000 2.085 157 E HA -0.212 4.138 4.350 0.000 0.000 0.194 157 E C 1.534 178.064 176.600 -0.116 0.000 0.994 157 E CA 1.332 57.690 56.400 -0.070 0.000 0.801 157 E CB 0.067 29.732 29.700 -0.060 0.000 0.743 157 E HN 0.276 nan 8.360 nan 0.000 0.453 158 E N -0.630 119.471 120.200 -0.165 0.000 2.265 158 E HA -0.100 4.251 4.350 0.000 0.000 0.196 158 E C 1.311 177.619 176.600 -0.486 0.000 0.996 158 E CA 0.693 56.953 56.400 -0.233 0.000 0.832 158 E CB 0.041 29.604 29.700 -0.228 0.000 0.756 158 E HN 0.308 nan 8.360 nan 0.000 0.491 159 L N -0.697 120.193 121.223 -0.555 0.000 2.607 159 L HA 0.107 4.447 4.340 0.000 0.000 0.228 159 L C 0.116 176.750 176.870 -0.394 0.000 1.123 159 L CA -0.374 53.879 54.840 -0.978 0.000 0.890 159 L CB 0.217 41.849 42.059 -0.713 0.000 1.103 159 L HN 0.213 nan 8.230 nan 0.000 0.468 160 C N 0.314 119.509 119.300 -0.175 0.000 4.454 160 C HA -0.164 4.296 4.460 0.000 0.000 0.298 160 C C 1.262 176.264 174.990 0.020 0.000 1.384 160 C CA 0.169 59.181 59.018 -0.009 0.000 2.002 160 C CB -2.851 24.935 27.740 0.077 0.000 1.249 160 C HN 0.532 nan 8.230 nan 0.000 0.783 161 L N -0.939 120.296 121.223 0.020 0.000 3.135 161 L HA 0.351 4.691 4.340 0.000 0.000 0.279 161 L C 1.455 178.436 176.870 0.185 0.000 1.200 161 L CA 0.438 55.326 54.840 0.080 0.000 1.016 161 L CB -0.032 42.088 42.059 0.101 0.000 1.391 161 L HN 0.515 nan 8.230 nan 0.000 0.588 162 A N 0.480 123.369 122.820 0.115 0.000 2.561 162 A HA 0.216 4.536 4.320 0.000 0.000 0.234 162 A C 1.098 178.750 177.584 0.114 0.000 1.055 162 A CA 0.440 52.543 52.037 0.110 0.000 0.756 162 A CB -0.026 18.993 19.000 0.031 0.000 0.986 162 A HN 0.615 nan 8.150 nan 0.000 0.505 163 R N -0.418 120.162 120.500 0.133 0.000 3.922 163 R HA -0.195 4.146 4.340 0.000 0.000 0.447 163 R C 0.796 177.160 176.300 0.107 0.000 1.035 163 R CA 1.901 58.061 56.100 0.100 0.000 1.289 163 R CB -1.582 28.749 30.300 0.051 0.000 1.906 163 R HN 0.878 nan 8.270 nan 0.000 0.540 164 Q N -0.843 119.042 119.800 0.142 0.000 2.219 164 Q HA 0.172 4.512 4.340 0.000 0.000 0.209 164 Q C -0.710 175.262 176.000 -0.048 0.000 0.854 164 Q CA 0.048 55.857 55.803 0.010 0.000 0.960 164 Q CB 0.568 29.250 28.738 -0.093 0.000 1.116 164 Q HN 0.239 nan 8.270 nan 0.000 0.500 165 Y N 0.122 120.415 120.300 -0.012 0.000 2.376 165 Y HA 0.416 4.966 4.550 0.000 0.000 0.325 165 Y C 0.323 176.228 175.900 0.007 0.000 1.199 165 Y CA -0.597 57.498 58.100 -0.009 0.000 1.206 165 Y CB 0.989 39.451 38.460 0.003 0.000 1.229 165 Y HN -0.173 nan 8.280 nan 0.000 0.480 166 R N 1.413 122.008 120.500 0.158 0.000 2.711 166 R HA 0.468 4.808 4.340 0.000 0.000 0.284 166 R C -1.404 174.975 176.300 0.131 0.000 0.968 166 R CA -1.119 55.049 56.100 0.113 0.000 0.924 166 R CB 1.138 31.481 30.300 0.072 0.000 1.162 166 R HN 0.421 nan 8.270 nan 0.000 0.465 167 L N 3.481 124.767 121.223 0.104 0.000 2.456 167 L HA 0.233 4.573 4.340 0.000 0.000 0.272 167 L C 0.291 177.229 176.870 0.113 0.000 1.189 167 L CA 0.517 55.418 54.840 0.102 0.000 0.846 167 L CB 0.239 42.341 42.059 0.071 0.000 1.111 167 L HN 0.513 nan 8.230 nan 0.000 0.475 168 I N 5.002 125.656 120.570 0.139 0.000 2.412 168 I HA 0.341 4.511 4.170 0.000 0.000 0.296 168 I C -1.957 174.254 176.117 0.156 0.000 0.987 168 I CA -1.694 59.701 61.300 0.158 0.000 1.180 168 I CB 2.029 40.161 38.000 0.219 0.000 1.340 168 I HN 0.462 nan 8.210 nan 0.000 0.455 169 P HA 0.371 nan 4.420 nan 0.000 0.287 169 P C -1.431 175.984 177.300 0.191 0.000 1.270 169 P CA -0.434 62.750 63.100 0.141 0.000 0.844 169 P CB 0.833 32.585 31.700 0.087 0.000 1.068 170 H N 1.322 120.438 119.070 0.078 0.000 2.727 170 H HA 0.383 4.939 4.556 0.000 0.000 0.330 170 H C 0.000 175.376 175.328 0.079 0.000 0.986 170 H CA -0.338 55.767 56.048 0.095 0.000 1.251 170 H CB 0.518 30.335 29.762 0.092 0.000 1.493 170 H HN 0.304 nan 8.280 nan 0.000 0.515 171 N N 2.089 120.814 118.700 0.042 0.000 2.167 171 N HA 0.183 4.923 4.740 0.000 0.000 0.234 171 N C 0.966 176.512 175.510 0.060 0.000 1.312 171 N CA 0.167 53.263 53.050 0.078 0.000 0.861 171 N CB 1.180 39.717 38.487 0.083 0.000 1.217 171 N HN 0.708 nan 8.380 nan 0.000 0.504 172 G N 0.086 108.893 108.800 0.011 0.000 2.143 172 G HA2 -0.435 3.525 3.960 0.000 0.000 0.249 172 G HA3 -0.435 3.525 3.960 0.000 0.000 0.249 172 G C 0.516 175.428 174.900 0.020 0.000 0.981 172 G CA 0.469 45.578 45.100 0.015 0.000 0.665 172 G HN 0.383 nan 8.290 nan 0.000 0.528 173 Y N 0.369 120.632 120.300 -0.062 0.000 2.128 173 Y HA -0.091 4.459 4.550 0.000 0.000 0.284 173 Y C 2.532 178.408 175.900 -0.040 0.000 1.154 173 Y CA 2.292 60.366 58.100 -0.044 0.000 1.149 173 Y CB -0.211 38.227 38.460 -0.037 0.000 0.976 173 Y HN 0.536 nan 8.280 nan 0.000 0.505 174 C N -0.515 118.857 119.300 0.120 0.000 1.860 174 C HA 0.806 5.266 4.460 0.000 0.000 0.305 174 C C 0.528 175.514 174.990 -0.008 0.000 2.992 174 C CA -0.081 58.972 59.018 0.058 0.000 1.874 174 C CB 0.191 27.984 27.740 0.089 0.000 2.420 174 C HN 0.567 nan 8.230 nan 0.000 0.313 175 D N 0.000 120.398 120.400 -0.003 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683