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 2xvo_1_B DATA FIRST_RESID 12 DATA SEQUENCE VEWVFIPVIK DVTYEFKVDN NDNITELYVN GNKLGPASSL EMDFYFDVDV DATA SEQUENCE SNNQVRKFNN VFVLFGVIAT KDSNKIKMQL TLNPCDFVRG FVFPSQDPSQ DATA SEQUENCE LNNIFASNNK VSVSEKAFAI LNRKKEGAVS STINVYITQN TYTGNTKIEK DATA SEQUENCE IQQNTIIIEK NTGIVFKIPN DMLNIFRYST T 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.165 176.094 0.118 0.000 1.182 12 V CA 0.000 62.316 62.300 0.026 0.000 1.235 12 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 13 E N 4.178 124.445 120.200 0.112 0.000 2.194 13 E HA 0.297 4.646 4.350 -0.002 0.000 0.284 13 E C -0.758 175.969 176.600 0.212 0.000 1.035 13 E CA -0.523 55.996 56.400 0.198 0.000 0.836 13 E CB 0.656 30.443 29.700 0.145 0.000 1.070 13 E HN 0.536 nan 8.360 nan 0.000 0.401 14 W N 3.277 124.592 121.300 0.024 0.000 2.137 14 W HA 0.216 4.875 4.660 -0.002 0.000 0.344 14 W C 0.045 176.625 176.519 0.101 0.000 1.286 14 W CA -0.198 57.167 57.345 0.033 0.000 1.240 14 W CB 0.492 29.933 29.460 -0.031 0.000 1.141 14 W HN 0.214 nan 8.180 nan 0.000 0.579 15 V N 4.988 125.120 119.914 0.364 0.000 2.628 15 V HA 0.476 4.595 4.120 -0.002 0.000 0.306 15 V C -1.085 175.261 176.094 0.420 0.000 1.045 15 V CA -1.362 61.163 62.300 0.374 0.000 0.905 15 V CB 1.262 33.308 31.823 0.372 0.000 0.997 15 V HN 0.268 nan 8.190 nan 0.000 0.436 16 F N 7.267 127.367 119.950 0.251 0.000 2.438 16 F HA 0.589 5.115 4.527 -0.002 0.000 0.356 16 F C -0.033 175.990 175.800 0.371 0.000 1.099 16 F CA -0.933 57.215 58.000 0.246 0.000 1.185 16 F CB 0.616 39.792 39.000 0.293 0.000 1.115 16 F HN 0.368 nan 8.300 nan 0.000 0.526 17 I N 8.709 129.168 120.570 -0.185 0.000 2.405 17 I HA 0.266 4.435 4.170 -0.002 0.000 0.280 17 I C -2.397 173.394 176.117 -0.543 0.000 1.027 17 I CA -2.136 59.087 61.300 -0.128 0.000 1.161 17 I CB 1.283 39.343 38.000 0.100 0.000 1.300 17 I HN 0.400 nan 8.210 nan 0.000 0.463 18 P HA 0.027 nan 4.420 nan 0.000 0.268 18 P C -0.446 176.610 177.300 -0.406 0.000 1.205 18 P CA -0.042 62.776 63.100 -0.469 0.000 0.771 18 P CB 0.753 32.330 31.700 -0.205 0.000 0.858 19 V N 5.427 125.001 119.914 -0.568 0.000 2.311 19 V HA 0.373 4.492 4.120 -0.002 0.000 0.275 19 V C 0.513 176.288 176.094 -0.531 0.000 1.022 19 V CA -0.205 61.602 62.300 -0.823 0.000 0.830 19 V CB -0.006 31.034 31.823 -1.305 0.000 1.012 19 V HN 0.413 nan 8.190 nan 0.000 0.452 20 I N 1.196 121.571 120.570 -0.325 0.000 3.002 20 I HA 0.583 4.752 4.170 -0.002 0.000 0.310 20 I C 1.138 177.250 176.117 -0.008 0.000 1.087 20 I CA -0.962 60.061 61.300 -0.462 0.000 1.017 20 I CB 2.021 39.585 38.000 -0.726 0.000 1.226 20 I HN 0.360 nan 8.210 nan 0.000 0.443 21 K N 1.041 121.535 120.400 0.157 0.000 2.015 21 K HA -0.185 4.134 4.320 -0.002 0.000 0.220 21 K C 0.533 177.184 176.600 0.086 0.000 1.055 21 K CA 2.512 58.901 56.287 0.170 0.000 0.951 21 K CB -0.066 32.564 32.500 0.217 0.000 0.725 21 K HN 0.769 nan 8.250 nan 0.000 0.449 22 D N 0.674 121.100 120.400 0.044 0.000 2.587 22 D HA 0.116 4.754 4.640 -0.002 0.000 0.233 22 D C -0.948 175.316 176.300 -0.061 0.000 1.213 22 D CA 0.018 54.017 54.000 -0.001 0.000 0.827 22 D CB 0.719 41.518 40.800 -0.000 0.000 1.006 22 D HN -0.077 nan 8.370 nan 0.000 0.490 23 V N 0.887 120.753 119.914 -0.081 0.000 2.581 23 V HA 0.358 4.477 4.120 -0.002 0.000 0.303 23 V C 0.649 176.553 176.094 -0.316 0.000 1.041 23 V CA -0.765 61.381 62.300 -0.257 0.000 0.907 23 V CB 2.019 33.632 31.823 -0.349 0.000 0.994 23 V HN 0.165 nan 8.190 nan 0.000 0.442 24 T N 1.054 115.347 114.554 -0.434 0.000 2.875 24 T HA 0.705 5.053 4.350 -0.002 0.000 0.284 24 T C -1.104 173.232 174.700 -0.608 0.000 0.995 24 T CA -0.447 61.463 62.100 -0.317 0.000 1.060 24 T CB 0.834 69.586 68.868 -0.194 0.000 0.967 24 T HN 0.392 nan 8.240 nan 0.000 0.476 25 Y N 0.458 120.715 120.300 -0.072 0.000 2.326 25 Y HA 0.529 5.078 4.550 -0.002 0.000 0.329 25 Y C 0.218 176.085 175.900 -0.056 0.000 0.973 25 Y CA -1.025 57.011 58.100 -0.108 0.000 1.162 25 Y CB 1.783 40.241 38.460 -0.003 0.000 1.147 25 Y HN 0.804 nan 8.280 nan 0.000 0.456 26 E N 4.062 124.233 120.200 -0.047 0.000 2.185 26 E HA 0.437 4.785 4.350 -0.002 0.000 0.261 26 E C -1.824 174.755 176.600 -0.034 0.000 0.879 26 E CA -0.664 55.760 56.400 0.040 0.000 0.756 26 E CB 0.906 30.612 29.700 0.010 0.000 1.152 26 E HN 0.489 nan 8.360 nan 0.000 0.416 27 F N 3.518 123.532 119.950 0.107 0.000 2.410 27 F HA 0.356 4.882 4.527 -0.002 0.000 0.349 27 F C 0.572 176.467 175.800 0.157 0.000 1.117 27 F CA -0.710 57.369 58.000 0.133 0.000 1.104 27 F CB 1.121 40.263 39.000 0.236 0.000 1.122 27 F HN 0.097 nan 8.300 nan 0.000 0.483 28 K N 3.691 124.278 120.400 0.312 0.000 2.234 28 K HA 0.540 4.859 4.320 -0.002 0.000 0.277 28 K C -0.881 175.875 176.600 0.259 0.000 1.038 28 K CA -0.494 55.940 56.287 0.244 0.000 0.888 28 K CB 2.061 34.687 32.500 0.211 0.000 1.091 28 K HN 0.334 nan 8.250 nan 0.000 0.467 29 V N 3.593 123.649 119.914 0.238 0.000 2.495 29 V HA 0.100 4.219 4.120 -0.002 0.000 0.298 29 V C 0.084 176.277 176.094 0.165 0.000 1.031 29 V CA -1.002 61.444 62.300 0.244 0.000 0.871 29 V CB 1.735 33.755 31.823 0.328 0.000 0.988 29 V HN 0.786 nan 8.190 nan 0.000 0.432 30 D N 3.577 124.062 120.400 0.142 0.000 2.478 30 D HA 0.098 4.737 4.640 -0.002 0.000 0.269 30 D C 1.098 177.456 176.300 0.096 0.000 1.232 30 D CA -0.601 53.459 54.000 0.100 0.000 1.059 30 D CB 0.323 41.172 40.800 0.081 0.000 1.104 30 D HN 0.407 nan 8.370 nan 0.000 0.566 31 N N -0.004 118.738 118.700 0.071 0.000 2.453 31 N HA -0.173 4.565 4.740 -0.002 0.000 0.183 31 N C 0.149 175.701 175.510 0.069 0.000 1.041 31 N CA 0.615 53.704 53.050 0.064 0.000 0.900 31 N CB -0.607 37.907 38.487 0.045 0.000 0.961 31 N HN 0.309 nan 8.380 nan 0.000 0.443 32 N N 0.901 119.642 118.700 0.070 0.000 2.322 32 N HA -0.010 4.729 4.740 -0.002 0.000 0.194 32 N C -0.587 174.973 175.510 0.083 0.000 1.126 32 N CA 0.110 53.200 53.050 0.066 0.000 0.845 32 N CB -0.007 38.512 38.487 0.053 0.000 0.976 32 N HN 0.112 nan 8.380 nan 0.000 0.475 33 D N 0.266 120.733 120.400 0.111 0.000 2.870 33 D HA -0.154 4.485 4.640 -0.002 0.000 0.228 33 D C -0.687 175.697 176.300 0.140 0.000 1.147 33 D CA 0.834 54.918 54.000 0.140 0.000 0.757 33 D CB -1.461 39.411 40.800 0.120 0.000 1.091 33 D HN 0.287 nan 8.370 nan 0.000 0.429 34 N N 0.065 118.843 118.700 0.129 0.000 2.417 34 N HA 0.452 5.191 4.740 -0.002 0.000 0.300 34 N C 0.486 176.096 175.510 0.166 0.000 1.102 34 N CA -0.474 52.651 53.050 0.126 0.000 0.886 34 N CB 1.002 39.537 38.487 0.080 0.000 1.203 34 N HN 0.100 nan 8.380 nan 0.000 0.496 35 I N 1.211 121.899 120.570 0.196 0.000 2.436 35 I HA 0.002 4.170 4.170 -0.002 0.000 0.289 35 I C 1.685 177.901 176.117 0.164 0.000 1.083 35 I CA 0.054 61.503 61.300 0.249 0.000 1.372 35 I CB 0.602 38.821 38.000 0.365 0.000 1.408 35 I HN 0.641 nan 8.210 nan 0.000 0.516 36 T N 1.344 115.989 114.554 0.150 0.000 3.044 36 T HA 0.248 4.596 4.350 -0.002 0.000 0.255 36 T C 0.466 175.210 174.700 0.073 0.000 1.073 36 T CA 0.196 62.353 62.100 0.094 0.000 1.125 36 T CB 0.209 69.127 68.868 0.084 0.000 0.908 36 T HN 0.513 nan 8.240 nan 0.000 0.480 37 E N -0.305 119.946 120.200 0.084 0.000 2.390 37 E HA 0.664 5.013 4.350 -0.002 0.000 0.280 37 E C -2.208 174.321 176.600 -0.119 0.000 0.992 37 E CA -0.782 55.583 56.400 -0.057 0.000 0.790 37 E CB 2.339 31.913 29.700 -0.210 0.000 1.248 37 E HN 0.156 nan 8.360 nan 0.000 0.447 38 L N 2.032 123.015 121.223 -0.400 0.000 2.356 38 L HA 0.558 4.897 4.340 -0.002 0.000 0.277 38 L C -1.902 174.561 176.870 -0.678 0.000 0.996 38 L CA -0.451 54.002 54.840 -0.646 0.000 0.822 38 L CB 0.749 42.186 42.059 -1.037 0.000 1.256 38 L HN 0.534 nan 8.230 nan 0.000 0.413 39 Y N 4.303 124.345 120.300 -0.430 0.000 2.331 39 Y HA 0.606 5.154 4.550 -0.002 0.000 0.338 39 Y C -0.211 175.441 175.900 -0.413 0.000 0.976 39 Y CA -0.654 57.236 58.100 -0.350 0.000 1.137 39 Y CB 1.905 40.219 38.460 -0.244 0.000 1.172 39 Y HN 0.307 nan 8.280 nan 0.000 0.478 40 V N 4.036 123.753 119.914 -0.328 0.000 2.357 40 V HA 0.200 4.319 4.120 -0.002 0.000 0.284 40 V C -0.048 175.799 176.094 -0.410 0.000 1.018 40 V CA -1.158 60.856 62.300 -0.477 0.000 0.841 40 V CB 1.020 32.536 31.823 -0.512 0.000 0.991 40 V HN 0.888 nan 8.190 nan 0.000 0.437 41 N N 4.136 122.575 118.700 -0.435 0.000 2.716 41 N HA -0.227 4.512 4.740 -0.002 0.000 0.250 41 N C 1.252 176.645 175.510 -0.195 0.000 1.033 41 N CA 1.764 54.634 53.050 -0.301 0.000 0.727 41 N CB -0.970 37.340 38.487 -0.295 0.000 0.950 41 N HN 1.452 nan 8.380 nan 0.000 0.541 42 G N -1.792 106.923 108.800 -0.141 0.000 2.179 42 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.260 42 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.260 42 G C -0.048 174.877 174.900 0.041 0.000 0.977 42 G CA 0.286 45.353 45.100 -0.055 0.000 0.641 42 G HN 0.521 nan 8.290 nan 0.000 0.533 43 N N 0.865 119.528 118.700 -0.061 0.000 2.419 43 N HA 0.318 5.057 4.740 -0.002 0.000 0.264 43 N C 0.102 175.492 175.510 -0.199 0.000 1.031 43 N CA -0.156 52.828 53.050 -0.110 0.000 0.951 43 N CB 1.553 39.926 38.487 -0.190 0.000 1.101 43 N HN 0.510 nan 8.380 nan 0.000 0.488 44 K N 2.244 122.500 120.400 -0.241 0.000 2.368 44 K HA 0.187 4.506 4.320 -0.002 0.000 0.282 44 K C -0.945 175.382 176.600 -0.454 0.000 1.035 44 K CA -0.324 55.609 56.287 -0.589 0.000 0.973 44 K CB 0.475 32.703 32.500 -0.453 0.000 0.957 44 K HN 0.279 nan 8.250 nan 0.000 0.474 45 L N 4.121 125.008 121.223 -0.560 0.000 2.372 45 L HA 0.428 4.767 4.340 -0.002 0.000 0.273 45 L C -0.430 176.291 176.870 -0.248 0.000 0.989 45 L CA 0.004 54.590 54.840 -0.424 0.000 0.841 45 L CB 1.524 43.170 42.059 -0.689 0.000 1.225 45 L HN 0.762 nan 8.230 nan 0.000 0.414 46 G N 5.050 113.809 108.800 -0.068 0.000 2.372 46 G HA2 0.569 4.528 3.960 -0.002 0.000 0.283 46 G HA3 0.569 4.528 3.960 -0.002 0.000 0.283 46 G C -2.689 172.303 174.900 0.154 0.000 1.177 46 G CA -0.996 44.119 45.100 0.025 0.000 0.842 46 G HN 0.448 nan 8.290 nan 0.000 0.503 47 P HA 0.238 nan 4.420 nan 0.000 0.281 47 P C 0.427 177.584 177.300 -0.238 0.000 1.252 47 P CA -0.193 62.741 63.100 -0.277 0.000 0.778 47 P CB 1.894 33.395 31.700 -0.331 0.000 0.895 48 A N 3.103 125.728 122.820 -0.325 0.000 2.132 48 A HA 0.125 4.444 4.320 -0.002 0.000 0.213 48 A C 0.977 178.431 177.584 -0.216 0.000 1.154 48 A CA 0.805 52.706 52.037 -0.226 0.000 0.753 48 A CB -0.361 18.508 19.000 -0.218 0.000 0.826 48 A HN 0.661 nan 8.150 nan 0.000 0.469 49 S N -1.432 114.092 115.700 -0.293 0.000 2.671 49 S HA 0.564 5.033 4.470 -0.002 0.000 0.299 49 S C -0.019 174.467 174.600 -0.189 0.000 1.116 49 S CA -0.224 57.857 58.200 -0.199 0.000 0.912 49 S CB 1.163 64.266 63.200 -0.160 0.000 1.130 49 S HN 0.317 nan 8.310 nan 0.000 0.501 50 S N 0.042 115.676 115.700 -0.110 0.000 2.549 50 S HA 0.385 4.854 4.470 -0.002 0.000 0.286 50 S C -0.741 173.802 174.600 -0.096 0.000 1.314 50 S CA -0.434 57.719 58.200 -0.078 0.000 1.062 50 S CB -0.433 62.745 63.200 -0.036 0.000 0.865 50 S HN 0.695 nan 8.310 nan 0.000 0.498 51 L N 5.077 126.258 121.223 -0.071 0.000 2.457 51 L HA 0.493 4.832 4.340 -0.002 0.000 0.266 51 L C -0.539 176.349 176.870 0.031 0.000 0.979 51 L CA -0.087 54.705 54.840 -0.079 0.000 0.857 51 L CB 1.706 43.683 42.059 -0.137 0.000 1.213 51 L HN 0.752 nan 8.230 nan 0.000 0.418 52 E N 4.225 124.447 120.200 0.036 0.000 2.373 52 E HA 0.036 4.385 4.350 -0.002 0.000 0.267 52 E C 0.906 177.590 176.600 0.140 0.000 1.032 52 E CA -0.030 56.422 56.400 0.088 0.000 0.889 52 E CB 1.316 31.062 29.700 0.076 0.000 0.984 52 E HN 0.756 nan 8.360 nan 0.000 0.425 53 M N 3.368 123.066 119.600 0.162 0.000 2.149 53 M HA -0.199 4.280 4.480 -0.002 0.000 0.261 53 M C 1.338 177.684 176.300 0.076 0.000 1.064 53 M CA 1.995 57.412 55.300 0.195 0.000 1.102 53 M CB -0.034 32.714 32.600 0.246 0.000 1.369 53 M HN 0.535 nan 8.290 nan 0.000 0.408 54 D N -0.508 119.931 120.400 0.065 0.000 2.371 54 D HA -0.191 4.448 4.640 -0.002 0.000 0.221 54 D C 1.667 177.947 176.300 -0.034 0.000 0.986 54 D CA 0.503 54.509 54.000 0.010 0.000 0.899 54 D CB -1.092 39.718 40.800 0.016 0.000 0.902 54 D HN 0.511 nan 8.370 nan 0.000 0.530 55 F N 0.368 120.198 119.950 -0.200 0.000 2.216 55 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 55 F C 1.174 176.672 175.800 -0.504 0.000 1.085 55 F CA 1.322 59.115 58.000 -0.344 0.000 1.326 55 F CB 0.039 38.770 39.000 -0.448 0.000 1.027 55 F HN -0.127 nan 8.300 nan 0.000 0.497 56 Y N -2.074 118.060 120.300 -0.277 0.000 2.558 56 Y HA 0.261 4.810 4.550 -0.002 0.000 0.273 56 Y C -0.335 175.208 175.900 -0.596 0.000 1.100 56 Y CA -0.222 57.508 58.100 -0.616 0.000 1.276 56 Y CB 0.061 37.671 38.460 -1.416 0.000 1.196 56 Y HN -0.209 nan 8.280 nan 0.000 0.527 57 F N -0.756 119.249 119.950 0.091 0.000 2.591 57 F HA 0.448 4.974 4.527 -0.002 0.000 0.309 57 F C -0.990 174.724 175.800 -0.144 0.000 1.098 57 F CA -1.830 56.112 58.000 -0.097 0.000 0.937 57 F CB 1.093 39.955 39.000 -0.230 0.000 1.250 57 F HN -0.325 nan 8.300 nan 0.000 0.447 58 D N 1.756 122.152 120.400 -0.007 0.000 2.217 58 D HA 0.557 5.196 4.640 -0.002 0.000 0.243 58 D C -0.978 175.230 176.300 -0.154 0.000 1.054 58 D CA -0.119 53.840 54.000 -0.069 0.000 0.838 58 D CB 2.705 43.468 40.800 -0.061 0.000 1.162 58 D HN 0.265 nan 8.370 nan 0.000 0.472 59 V N 2.660 122.461 119.914 -0.189 0.000 2.448 59 V HA 0.086 4.205 4.120 -0.002 0.000 0.295 59 V C -0.092 175.906 176.094 -0.161 0.000 1.025 59 V CA -0.881 61.244 62.300 -0.292 0.000 0.859 59 V CB 1.984 33.464 31.823 -0.571 0.000 0.988 59 V HN 0.416 nan 8.190 nan 0.000 0.431 60 D N 4.164 124.493 120.400 -0.118 0.000 2.359 60 D HA 0.115 4.754 4.640 -0.002 0.000 0.250 60 D C 1.025 177.317 176.300 -0.013 0.000 1.264 60 D CA 0.130 54.099 54.000 -0.051 0.000 0.911 60 D CB 1.595 42.374 40.800 -0.035 0.000 1.056 60 D HN 0.254 nan 8.370 nan 0.000 0.499 61 V N 3.497 123.414 119.914 0.003 0.000 2.392 61 V HA -0.234 3.885 4.120 -0.002 0.000 0.249 61 V C 2.521 178.647 176.094 0.053 0.000 1.059 61 V CA 1.907 64.237 62.300 0.049 0.000 1.051 61 V CB -0.595 31.256 31.823 0.047 0.000 0.658 61 V HN 0.599 nan 8.190 nan 0.000 0.455 62 S N 1.969 117.688 115.700 0.031 0.000 2.370 62 S HA -0.194 4.275 4.470 -0.002 0.000 0.226 62 S C 1.515 176.135 174.600 0.033 0.000 1.033 62 S CA 2.007 60.224 58.200 0.028 0.000 1.011 62 S CB -0.416 62.795 63.200 0.017 0.000 0.852 62 S HN 0.874 nan 8.310 nan 0.000 0.457 63 N N 0.129 118.849 118.700 0.034 0.000 2.235 63 N HA 0.168 4.907 4.740 -0.002 0.000 0.231 63 N C 0.002 175.550 175.510 0.063 0.000 1.177 63 N CA 0.269 53.343 53.050 0.039 0.000 0.874 63 N CB -0.904 37.599 38.487 0.026 0.000 1.097 63 N HN 0.344 nan 8.380 nan 0.000 0.518 64 N N 0.237 118.995 118.700 0.097 0.000 2.735 64 N HA -0.230 4.508 4.740 -0.002 0.000 0.248 64 N C -1.409 174.224 175.510 0.205 0.000 1.083 64 N CA 0.780 53.948 53.050 0.197 0.000 0.703 64 N CB -1.128 37.449 38.487 0.150 0.000 1.005 64 N HN 0.680 nan 8.380 nan 0.000 0.550 65 Q N -0.659 119.186 119.800 0.074 0.000 2.365 65 Q HA 0.508 4.847 4.340 -0.002 0.000 0.269 65 Q C -0.421 175.513 176.000 -0.110 0.000 1.061 65 Q CA -1.050 54.760 55.803 0.011 0.000 0.816 65 Q CB 2.112 30.851 28.738 0.003 0.000 1.325 65 Q HN 0.087 nan 8.270 nan 0.000 0.446 66 V N 3.421 123.238 119.914 -0.162 0.000 2.599 66 V HA -0.037 4.082 4.120 -0.002 0.000 0.300 66 V C 1.189 177.165 176.094 -0.197 0.000 1.034 66 V CA 0.842 62.977 62.300 -0.276 0.000 1.115 66 V CB 0.553 32.132 31.823 -0.407 0.000 0.934 66 V HN 0.763 nan 8.190 nan 0.000 0.485 67 R N 3.080 123.467 120.500 -0.189 0.000 2.105 67 R HA 0.173 4.511 4.340 -0.002 0.000 0.214 67 R C 0.246 176.477 176.300 -0.116 0.000 1.091 67 R CA 0.664 56.693 56.100 -0.118 0.000 1.007 67 R CB 0.268 30.514 30.300 -0.092 0.000 0.912 67 R HN 0.838 nan 8.270 nan 0.000 0.450 68 K N -0.824 119.474 120.400 -0.170 0.000 2.625 68 K HA 0.232 4.550 4.320 -0.002 0.000 0.284 68 K C -1.451 175.035 176.600 -0.191 0.000 0.984 68 K CA -0.781 55.430 56.287 -0.128 0.000 0.865 68 K CB 0.850 33.329 32.500 -0.035 0.000 1.468 68 K HN -0.260 nan 8.250 nan 0.000 0.407 69 F N 1.268 121.276 119.950 0.096 0.000 2.394 69 F HA 0.398 4.924 4.527 -0.002 0.000 0.340 69 F C 0.415 176.246 175.800 0.051 0.000 1.105 69 F CA -0.320 57.781 58.000 0.168 0.000 1.124 69 F CB 1.180 40.298 39.000 0.197 0.000 1.145 69 F HN 0.412 nan 8.300 nan 0.000 0.505 70 N N 2.200 121.022 118.700 0.202 0.000 2.443 70 N HA 0.239 4.977 4.740 -0.002 0.000 0.293 70 N C -0.582 174.916 175.510 -0.020 0.000 1.159 70 N CA -0.601 52.451 53.050 0.003 0.000 0.904 70 N CB 0.942 39.352 38.487 -0.128 0.000 1.214 70 N HN 0.494 nan 8.380 nan 0.000 0.513 71 N N -0.702 117.926 118.700 -0.119 0.000 2.714 71 N HA -0.149 4.590 4.740 -0.002 0.000 0.253 71 N C -1.003 174.648 175.510 0.235 0.000 1.024 71 N CA 0.369 53.360 53.050 -0.098 0.000 0.726 71 N CB -1.183 36.981 38.487 -0.537 0.000 0.908 71 N HN 0.231 nan 8.380 nan 0.000 0.542 72 V N 1.779 121.790 119.914 0.161 0.000 2.405 72 V HA 0.213 4.331 4.120 -0.002 0.000 0.264 72 V C 0.700 176.938 176.094 0.241 0.000 1.048 72 V CA -0.175 62.257 62.300 0.220 0.000 0.966 72 V CB -0.130 31.666 31.823 -0.046 0.000 1.015 72 V HN 0.088 nan 8.190 nan 0.000 0.477 73 F N 4.234 124.308 119.950 0.206 0.000 2.384 73 F HA 0.508 5.034 4.527 -0.002 0.000 0.338 73 F C 0.321 176.293 175.800 0.286 0.000 1.103 73 F CA -0.353 57.779 58.000 0.220 0.000 1.157 73 F CB 1.594 40.709 39.000 0.192 0.000 1.167 73 F HN 0.167 nan 8.300 nan 0.000 0.529 74 V N 5.354 125.430 119.914 0.270 0.000 2.444 74 V HA 0.372 4.491 4.120 -0.002 0.000 0.294 74 V C -0.905 175.105 176.094 -0.140 0.000 1.022 74 V CA -0.796 61.519 62.300 0.025 0.000 0.850 74 V CB 1.667 33.340 31.823 -0.249 0.000 0.992 74 V HN 0.473 nan 8.190 nan 0.000 0.426 75 L N 5.731 126.810 121.223 -0.241 0.000 2.296 75 L HA 0.698 5.037 4.340 -0.002 0.000 0.286 75 L C -0.835 175.836 176.870 -0.332 0.000 1.023 75 L CA 0.124 54.714 54.840 -0.418 0.000 0.812 75 L CB 0.973 42.736 42.059 -0.494 0.000 1.223 75 L HN 0.445 nan 8.230 nan 0.000 0.421 76 F N 3.171 123.099 119.950 -0.038 0.000 2.399 76 F HA 0.607 5.134 4.527 -0.001 0.000 0.328 76 F C 1.393 177.208 175.800 0.025 0.000 1.084 76 F CA 0.184 58.220 58.000 0.061 0.000 1.053 76 F CB 1.737 40.758 39.000 0.035 0.000 1.209 76 F HN 0.644 nan 8.300 nan 0.000 0.502 77 G N 0.702 109.651 108.800 0.248 0.000 2.136 77 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.242 77 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.242 77 G C -0.679 174.285 174.900 0.108 0.000 0.989 77 G CA -0.009 45.181 45.100 0.149 0.000 0.682 77 G HN 1.211 nan 8.290 nan 0.000 0.522 78 V N -2.094 117.884 119.914 0.106 0.000 3.078 78 V HA 0.931 5.050 4.120 -0.002 0.000 0.311 78 V C 0.102 176.249 176.094 0.087 0.000 1.138 78 V CA -0.981 61.377 62.300 0.097 0.000 1.007 78 V CB 2.196 34.077 31.823 0.098 0.000 1.045 78 V HN 1.205 nan 8.190 nan 0.000 0.432 79 I N -0.094 120.525 120.570 0.080 0.000 3.002 79 I HA 1.086 5.254 4.170 -0.002 0.000 0.310 79 I C -0.208 175.954 176.117 0.074 0.000 1.087 79 I CA -1.043 60.289 61.300 0.053 0.000 1.017 79 I CB 2.146 40.136 38.000 -0.016 0.000 1.226 79 I HN 1.096 nan 8.210 nan 0.000 0.443 80 A N 1.826 124.708 122.820 0.102 0.000 2.414 80 A HA 0.922 5.241 4.320 -0.002 0.000 0.306 80 A C -0.449 177.178 177.584 0.072 0.000 1.054 80 A CA -0.243 51.835 52.037 0.068 0.000 0.724 80 A CB 1.564 20.553 19.000 -0.018 0.000 1.267 80 A HN 0.982 nan 8.150 nan 0.000 0.418 81 T N -1.099 113.468 114.554 0.022 0.000 2.841 81 T HA 0.624 4.972 4.350 -0.002 0.000 0.296 81 T C -0.717 173.981 174.700 -0.004 0.000 1.166 81 T CA -0.876 61.236 62.100 0.021 0.000 1.007 81 T CB 1.568 70.425 68.868 -0.018 0.000 1.253 81 T HN 0.659 nan 8.240 nan 0.000 0.511 82 K N 0.757 121.155 120.400 -0.005 0.000 2.248 82 K HA 0.415 4.734 4.320 -0.002 0.000 0.281 82 K C -1.460 175.129 176.600 -0.019 0.000 1.054 82 K CA -0.412 55.859 56.287 -0.027 0.000 0.903 82 K CB 0.620 33.102 32.500 -0.029 0.000 1.077 82 K HN 0.739 nan 8.250 nan 0.000 0.474 83 D N 3.128 123.516 120.400 -0.021 0.000 2.505 83 D HA 0.273 4.912 4.640 -0.002 0.000 0.250 83 D C -0.449 175.839 176.300 -0.020 0.000 1.164 83 D CA 0.082 54.075 54.000 -0.011 0.000 0.870 83 D CB 1.065 41.869 40.800 0.007 0.000 1.160 83 D HN 0.672 nan 8.370 nan 0.000 0.549 84 S N 3.287 118.974 115.700 -0.021 0.000 4.114 84 S HA -0.305 4.164 4.470 -0.002 0.000 0.618 84 S C 0.738 175.309 174.600 -0.049 0.000 1.937 84 S CA 0.791 58.973 58.200 -0.030 0.000 4.228 84 S CB -1.015 62.170 63.200 -0.025 0.000 0.216 84 S HN 0.707 nan 8.310 nan 0.000 0.528 85 N N 2.771 121.432 118.700 -0.064 0.000 2.251 85 N HA 0.337 5.076 4.740 -0.002 0.000 0.217 85 N C -0.424 175.010 175.510 -0.128 0.000 1.124 85 N CA 0.311 53.304 53.050 -0.093 0.000 0.843 85 N CB 0.196 38.626 38.487 -0.095 0.000 1.024 85 N HN 0.369 nan 8.380 nan 0.000 0.501 86 K N -0.178 120.158 120.400 -0.107 0.000 2.295 86 K HA 0.484 4.803 4.320 -0.002 0.000 0.239 86 K C -0.347 176.185 176.600 -0.112 0.000 0.991 86 K CA -0.793 55.413 56.287 -0.134 0.000 0.845 86 K CB 2.197 34.649 32.500 -0.079 0.000 1.197 86 K HN -0.113 nan 8.250 nan 0.000 0.441 87 I N 2.015 122.492 120.570 -0.155 0.000 2.371 87 I HA 0.134 4.303 4.170 -0.002 0.000 0.290 87 I C 0.040 176.229 176.117 0.120 0.000 1.028 87 I CA -0.169 61.094 61.300 -0.061 0.000 1.345 87 I CB 0.658 38.568 38.000 -0.151 0.000 1.407 87 I HN 0.335 nan 8.210 nan 0.000 0.501 88 K N 8.090 128.544 120.400 0.090 0.000 2.339 88 K HA 0.545 4.863 4.320 -0.002 0.000 0.264 88 K C -1.135 175.533 176.600 0.113 0.000 0.986 88 K CA -0.591 55.766 56.287 0.116 0.000 0.866 88 K CB 1.304 33.840 32.500 0.061 0.000 1.103 88 K HN 0.592 nan 8.250 nan 0.000 0.441 89 M N 3.357 123.047 119.600 0.149 0.000 2.436 89 M HA 0.286 4.765 4.480 -0.002 0.000 0.331 89 M C -1.193 175.169 176.300 0.102 0.000 1.135 89 M CA -0.495 54.884 55.300 0.132 0.000 0.987 89 M CB 1.961 34.670 32.600 0.183 0.000 1.687 89 M HN 0.618 nan 8.290 nan 0.000 0.445 90 Q N 2.435 122.287 119.800 0.087 0.000 2.372 90 Q HA 0.468 4.807 4.340 -0.002 0.000 0.273 90 Q C -1.500 174.560 176.000 0.102 0.000 1.078 90 Q CA -1.010 54.848 55.803 0.091 0.000 0.806 90 Q CB 3.188 31.981 28.738 0.091 0.000 1.332 90 Q HN 0.597 nan 8.270 nan 0.000 0.435 91 L N 1.767 123.048 121.223 0.096 0.000 2.367 91 L HA 0.174 4.513 4.340 -0.002 0.000 0.275 91 L C 0.828 177.766 176.870 0.115 0.000 1.129 91 L CA 1.029 55.922 54.840 0.089 0.000 0.839 91 L CB 0.882 42.979 42.059 0.063 0.000 1.133 91 L HN 0.927 nan 8.230 nan 0.000 0.453 92 T N 0.931 115.553 114.554 0.114 0.000 2.964 92 T HA 0.204 4.553 4.350 -0.002 0.000 0.249 92 T C 1.118 175.865 174.700 0.078 0.000 1.000 92 T CA 0.553 62.722 62.100 0.116 0.000 0.992 92 T CB -0.231 68.728 68.868 0.151 0.000 1.087 92 T HN 0.531 nan 8.240 nan 0.000 0.489 93 L N 0.522 121.789 121.223 0.074 0.000 4.813 93 L HA -0.160 4.179 4.340 -0.002 0.000 0.434 93 L C 0.005 176.914 176.870 0.064 0.000 1.106 93 L CA 0.533 55.408 54.840 0.059 0.000 0.991 93 L CB -1.763 40.319 42.059 0.038 0.000 2.005 93 L HN 0.437 nan 8.230 nan 0.000 0.817 94 N N 1.121 119.870 118.700 0.083 0.000 2.408 94 N HA 0.223 4.961 4.740 -0.002 0.000 0.257 94 N C -1.293 174.292 175.510 0.125 0.000 1.064 94 N CA -1.954 51.148 53.050 0.087 0.000 0.952 94 N CB 1.203 39.742 38.487 0.087 0.000 1.093 94 N HN -0.073 nan 8.380 nan 0.000 0.490 95 P HA 0.020 nan 4.420 nan 0.000 0.226 95 P C 0.774 178.208 177.300 0.223 0.000 1.153 95 P CA 0.638 63.816 63.100 0.130 0.000 0.777 95 P CB 0.114 31.823 31.700 0.015 0.000 0.794 96 C N -1.090 118.326 119.300 0.193 0.000 2.481 96 C HA 0.090 4.549 4.460 -0.002 0.000 0.275 96 C C 0.890 176.068 174.990 0.313 0.000 1.419 96 C CA -0.143 59.025 59.018 0.249 0.000 1.773 96 C CB -1.373 26.460 27.740 0.154 0.000 1.862 96 C HN 0.208 nan 8.230 nan 0.000 0.530 97 D N 1.069 121.610 120.400 0.236 0.000 2.302 97 D HA 0.496 5.135 4.640 -0.002 0.000 0.248 97 D C -0.383 176.065 176.300 0.248 0.000 1.094 97 D CA 0.359 54.434 54.000 0.124 0.000 0.897 97 D CB 0.738 41.592 40.800 0.089 0.000 1.200 97 D HN 0.457 nan 8.370 nan 0.000 0.429 98 F N -1.186 118.805 119.950 0.069 0.000 2.668 98 F HA 0.662 5.187 4.527 -0.003 0.000 0.309 98 F C -1.536 174.284 175.800 0.033 0.000 1.117 98 F CA -1.189 56.765 58.000 -0.078 0.000 0.951 98 F CB 0.994 39.796 39.000 -0.330 0.000 1.323 98 F HN 0.027 nan 8.300 nan 0.000 0.451 99 V N 2.310 122.370 119.914 0.244 0.000 2.588 99 V HA 0.595 4.714 4.120 -0.002 0.000 0.304 99 V C -0.467 175.913 176.094 0.478 0.000 1.042 99 V CA -0.839 61.665 62.300 0.340 0.000 0.877 99 V CB 2.031 34.050 31.823 0.327 0.000 0.996 99 V HN 0.831 nan 8.190 nan 0.000 0.425 100 R N 2.199 122.970 120.500 0.450 0.000 2.598 100 R HA 0.893 5.232 4.340 -0.002 0.000 0.279 100 R C 0.231 176.699 176.300 0.280 0.000 0.984 100 R CA -0.333 56.019 56.100 0.419 0.000 0.999 100 R CB 2.077 32.559 30.300 0.302 0.000 1.114 100 R HN 0.963 nan 8.270 nan 0.000 0.493 101 G N 0.832 109.808 108.800 0.293 0.000 2.348 101 G HA2 0.356 4.314 3.960 -0.002 0.000 0.296 101 G HA3 0.356 4.314 3.960 -0.002 0.000 0.296 101 G C -1.743 173.190 174.900 0.056 0.000 1.258 101 G CA -0.750 44.253 45.100 -0.162 0.000 0.868 101 G HN 0.273 nan 8.290 nan 0.000 0.488 102 F N -0.025 120.048 119.950 0.205 0.000 2.497 102 F HA 0.706 5.232 4.527 -0.002 0.000 0.331 102 F C 0.803 176.793 175.800 0.318 0.000 1.060 102 F CA -0.933 57.309 58.000 0.404 0.000 0.989 102 F CB 1.952 41.226 39.000 0.456 0.000 1.245 102 F HN 0.399 nan 8.300 nan 0.000 0.486 103 V N -0.199 120.034 119.914 0.531 0.000 2.630 103 V HA 0.699 4.818 4.120 -0.002 0.000 0.305 103 V C -1.349 175.226 176.094 0.801 0.000 1.046 103 V CA -0.945 61.604 62.300 0.414 0.000 0.934 103 V CB 1.775 33.495 31.823 -0.172 0.000 1.003 103 V HN 0.674 nan 8.190 nan 0.000 0.451 104 F N 4.483 124.691 119.950 0.430 0.000 2.581 104 F HA 0.785 5.311 4.527 -0.002 0.000 0.311 104 F C -2.749 172.845 175.800 -0.344 0.000 1.113 104 F CA -2.212 55.858 58.000 0.116 0.000 0.935 104 F CB 3.264 42.309 39.000 0.076 0.000 1.232 104 F HN 0.445 nan 8.300 nan 0.000 0.445 105 P HA 0.186 nan 4.420 nan 0.000 0.262 105 P C -1.219 175.639 177.300 -0.737 0.000 1.620 105 P CA 0.054 62.241 63.100 -1.522 0.000 1.089 105 P CB 1.057 31.551 31.700 -2.010 0.000 1.601 106 S N 2.402 117.951 115.700 -0.251 0.000 2.572 106 S HA 0.237 4.706 4.470 -0.002 0.000 0.274 106 S C 0.259 174.866 174.600 0.011 0.000 1.150 106 S CA -0.442 57.732 58.200 -0.043 0.000 0.944 106 S CB 1.859 65.157 63.200 0.164 0.000 1.071 106 S HN 0.319 nan 8.310 nan 0.000 0.479 107 Q N 2.000 121.801 119.800 0.002 0.000 2.282 107 Q HA 0.169 4.508 4.340 -0.002 0.000 0.206 107 Q C -0.449 175.588 176.000 0.061 0.000 0.878 107 Q CA -0.061 55.770 55.803 0.047 0.000 0.944 107 Q CB 0.291 29.045 28.738 0.026 0.000 1.100 107 Q HN 0.720 nan 8.270 nan 0.000 0.509 108 D N 1.073 121.501 120.400 0.046 0.000 2.383 108 D HA 0.056 4.695 4.640 -0.002 0.000 0.245 108 D C -1.871 174.457 176.300 0.048 0.000 1.263 108 D CA -2.088 51.931 54.000 0.031 0.000 0.936 108 D CB 1.439 42.243 40.800 0.007 0.000 1.053 108 D HN 0.107 nan 8.370 nan 0.000 0.507 109 P HA -0.113 nan 4.420 nan 0.000 0.218 109 P C 1.460 178.793 177.300 0.054 0.000 1.148 109 P CA 0.689 63.844 63.100 0.092 0.000 0.822 109 P CB 0.327 32.080 31.700 0.088 0.000 0.784 110 S N -0.300 115.414 115.700 0.024 0.000 2.359 110 S HA -0.267 4.202 4.470 -0.002 0.000 0.222 110 S C 1.993 176.579 174.600 -0.024 0.000 1.038 110 S CA 1.529 59.730 58.200 0.001 0.000 1.051 110 S CB -0.903 62.291 63.200 -0.010 0.000 0.944 110 S HN 0.339 nan 8.310 nan 0.000 0.433 111 Q N 0.218 119.994 119.800 -0.040 0.000 2.079 111 Q HA 0.012 4.351 4.340 -0.002 0.000 0.200 111 Q C 2.236 178.172 176.000 -0.107 0.000 0.974 111 Q CA 1.031 56.782 55.803 -0.086 0.000 0.840 111 Q CB -0.294 28.381 28.738 -0.104 0.000 0.898 111 Q HN 0.477 nan 8.270 nan 0.000 0.430 112 L N 0.624 121.806 121.223 -0.069 0.000 2.156 112 L HA -0.144 4.194 4.340 -0.002 0.000 0.208 112 L C 1.721 178.529 176.870 -0.104 0.000 1.095 112 L CA 0.470 55.247 54.840 -0.105 0.000 0.770 112 L CB -0.358 41.649 42.059 -0.087 0.000 0.914 112 L HN 0.212 nan 8.230 nan 0.000 0.439 113 N N 0.228 118.910 118.700 -0.030 0.000 2.289 113 N HA -0.144 4.595 4.740 -0.002 0.000 0.184 113 N C 1.500 176.992 175.510 -0.031 0.000 1.016 113 N CA 0.901 53.960 53.050 0.014 0.000 0.872 113 N CB -0.364 38.150 38.487 0.045 0.000 0.973 113 N HN 0.309 nan 8.380 nan 0.000 0.433 114 N N 0.326 118.978 118.700 -0.080 0.000 2.396 114 N HA 0.036 4.774 4.740 -0.002 0.000 0.180 114 N C 1.510 176.912 175.510 -0.180 0.000 1.028 114 N CA 0.422 53.406 53.050 -0.109 0.000 0.893 114 N CB 0.190 38.609 38.487 -0.113 0.000 0.967 114 N HN 0.371 nan 8.380 nan 0.000 0.440 115 I N -1.083 119.325 120.570 -0.270 0.000 2.867 115 I HA 0.032 4.201 4.170 -0.002 0.000 0.265 115 I C -0.159 175.611 176.117 -0.579 0.000 1.162 115 I CA 0.338 61.343 61.300 -0.491 0.000 1.471 115 I CB 0.210 37.791 38.000 -0.698 0.000 1.123 115 I HN -0.160 nan 8.210 nan 0.000 0.440 116 F N -0.073 119.755 119.950 -0.202 0.000 2.458 116 F HA 0.472 4.998 4.527 -0.002 0.000 0.330 116 F C 1.151 176.922 175.800 -0.048 0.000 1.082 116 F CA -0.706 57.212 58.000 -0.137 0.000 0.995 116 F CB 1.377 40.248 39.000 -0.215 0.000 1.170 116 F HN -0.217 nan 8.300 nan 0.000 0.478 117 A N 1.155 124.097 122.820 0.203 0.000 2.015 117 A HA 0.012 4.331 4.320 -0.002 0.000 0.219 117 A C 0.867 178.535 177.584 0.140 0.000 1.163 117 A CA 1.209 53.319 52.037 0.121 0.000 0.646 117 A CB -0.663 18.392 19.000 0.092 0.000 0.806 117 A HN 0.597 nan 8.150 nan 0.000 0.448 118 S N -1.117 114.704 115.700 0.201 0.000 2.501 118 S HA 0.417 4.886 4.470 -0.002 0.000 0.301 118 S C 0.245 174.992 174.600 0.245 0.000 1.096 118 S CA -0.757 57.548 58.200 0.175 0.000 1.063 118 S CB 1.242 64.526 63.200 0.140 0.000 1.042 118 S HN 0.247 nan 8.310 nan 0.000 0.494 119 N N 1.766 120.571 118.700 0.175 0.000 2.331 119 N HA -0.050 4.689 4.740 -0.002 0.000 0.180 119 N C 0.205 175.781 175.510 0.109 0.000 1.019 119 N CA 0.577 53.742 53.050 0.191 0.000 0.881 119 N CB -0.818 37.736 38.487 0.112 0.000 0.972 119 N HN 0.775 nan 8.380 nan 0.000 0.435 120 N N 1.748 120.477 118.700 0.048 0.000 2.434 120 N HA -0.035 4.704 4.740 -0.002 0.000 0.268 120 N C -0.588 174.801 175.510 -0.202 0.000 1.256 120 N CA 0.183 53.204 53.050 -0.049 0.000 0.914 120 N CB 0.277 38.757 38.487 -0.011 0.000 1.088 120 N HN 0.225 nan 8.380 nan 0.000 0.478 121 K N 0.884 121.083 120.400 -0.335 0.000 2.435 121 K HA 0.710 5.029 4.320 -0.002 0.000 0.251 121 K C -1.178 175.266 176.600 -0.260 0.000 0.954 121 K CA -1.065 54.907 56.287 -0.525 0.000 0.820 121 K CB 1.550 33.428 32.500 -1.038 0.000 1.292 121 K HN 0.145 nan 8.250 nan 0.000 0.436 122 V N -1.811 117.989 119.914 -0.190 0.000 2.962 122 V HA 0.557 4.676 4.120 -0.002 0.000 0.313 122 V C -0.578 175.490 176.094 -0.044 0.000 1.099 122 V CA -0.922 61.325 62.300 -0.089 0.000 0.971 122 V CB 1.797 33.591 31.823 -0.048 0.000 1.028 122 V HN 0.825 nan 8.190 nan 0.000 0.430 123 S N 1.731 117.426 115.700 -0.007 0.000 2.523 123 S HA 0.687 5.156 4.470 -0.002 0.000 0.275 123 S C -0.264 174.372 174.600 0.059 0.000 1.281 123 S CA -0.403 57.822 58.200 0.041 0.000 1.050 123 S CB 1.165 64.389 63.200 0.041 0.000 0.937 123 S HN 0.764 nan 8.310 nan 0.000 0.492 124 V N 2.610 122.594 119.914 0.117 0.000 2.656 124 V HA 0.407 4.526 4.120 -0.002 0.000 0.307 124 V C 0.367 176.577 176.094 0.194 0.000 1.051 124 V CA -0.883 61.488 62.300 0.119 0.000 0.893 124 V CB 2.022 33.898 31.823 0.089 0.000 0.999 124 V HN 0.874 nan 8.190 nan 0.000 0.426 125 S N 2.309 118.089 115.700 0.133 0.000 2.552 125 S HA -0.008 4.460 4.470 -0.002 0.000 0.289 125 S C 1.288 176.051 174.600 0.272 0.000 1.304 125 S CA 0.104 58.393 58.200 0.149 0.000 1.063 125 S CB 0.569 63.822 63.200 0.088 0.000 0.848 125 S HN 0.915 nan 8.310 nan 0.000 0.499 126 E N 3.739 124.086 120.200 0.245 0.000 2.160 126 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 126 E C 1.278 178.058 176.600 0.300 0.000 0.991 126 E CA 1.273 57.854 56.400 0.301 0.000 0.810 126 E CB -0.031 29.754 29.700 0.142 0.000 0.742 126 E HN 0.719 nan 8.360 nan 0.000 0.466 127 K N -0.239 120.265 120.400 0.174 0.000 2.365 127 K HA -0.008 4.311 4.320 -0.002 0.000 0.199 127 K C 1.924 178.588 176.600 0.107 0.000 1.045 127 K CA 0.652 57.004 56.287 0.108 0.000 0.962 127 K CB 0.042 32.575 32.500 0.056 0.000 0.759 127 K HN 0.066 nan 8.250 nan 0.000 0.469 128 A N 0.906 123.799 122.820 0.122 0.000 2.066 128 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 128 A C 0.466 178.040 177.584 -0.018 0.000 1.157 128 A CA 0.583 52.621 52.037 0.002 0.000 0.670 128 A CB -0.191 18.742 19.000 -0.112 0.000 0.804 128 A HN 0.080 nan 8.150 nan 0.000 0.453 129 F N -0.091 119.881 119.950 0.036 0.000 2.375 129 F HA 0.538 5.064 4.527 -0.001 0.000 0.333 129 F C 0.859 176.640 175.800 -0.032 0.000 1.104 129 F CA -0.410 57.595 58.000 0.008 0.000 1.149 129 F CB 0.964 39.976 39.000 0.019 0.000 1.190 129 F HN 0.139 nan 8.300 nan 0.000 0.533 130 A N 3.875 126.817 122.820 0.203 0.000 2.340 130 A HA 0.704 5.023 4.320 -0.002 0.000 0.268 130 A C -0.536 176.972 177.584 -0.127 0.000 1.100 130 A CA -0.436 51.648 52.037 0.077 0.000 0.803 130 A CB 0.130 19.252 19.000 0.204 0.000 1.043 130 A HN 0.712 nan 8.150 nan 0.000 0.488 131 I N 2.572 122.997 120.570 -0.242 0.000 2.410 131 I HA 0.262 4.431 4.170 -0.002 0.000 0.286 131 I C -0.715 175.274 176.117 -0.213 0.000 1.009 131 I CA -0.159 60.897 61.300 -0.408 0.000 1.111 131 I CB 1.474 39.097 38.000 -0.627 0.000 1.262 131 I HN 0.484 nan 8.210 nan 0.000 0.443 132 L N 6.252 127.385 121.223 -0.150 0.000 2.334 132 L HA 0.429 4.768 4.340 -0.002 0.000 0.277 132 L C 0.362 177.175 176.870 -0.095 0.000 1.075 132 L CA -0.706 54.071 54.840 -0.105 0.000 0.804 132 L CB 0.432 42.434 42.059 -0.094 0.000 1.174 132 L HN 0.629 nan 8.230 nan 0.000 0.438 133 N N 1.479 120.130 118.700 -0.080 0.000 2.714 133 N HA -0.209 4.529 4.740 -0.002 0.000 0.252 133 N C 0.110 175.559 175.510 -0.102 0.000 1.014 133 N CA 0.681 53.689 53.050 -0.071 0.000 0.735 133 N CB -0.968 37.495 38.487 -0.039 0.000 0.924 133 N HN 0.606 nan 8.380 nan 0.000 0.540 134 R N 1.160 121.587 120.500 -0.122 0.000 2.585 134 R HA 0.131 4.470 4.340 -0.002 0.000 0.275 134 R C 0.147 176.373 176.300 -0.125 0.000 1.018 134 R CA 0.514 56.525 56.100 -0.148 0.000 1.072 134 R CB 0.517 30.730 30.300 -0.145 0.000 0.953 134 R HN 0.235 nan 8.270 nan 0.000 0.419 135 K N 3.712 124.021 120.400 -0.152 0.000 2.616 135 K HA 0.075 4.394 4.320 -0.002 0.000 0.255 135 K C -1.175 175.378 176.600 -0.079 0.000 0.995 135 K CA -0.568 55.654 56.287 -0.108 0.000 0.860 135 K CB 0.878 33.313 32.500 -0.107 0.000 1.264 135 K HN 0.626 nan 8.250 nan 0.000 0.451 136 K N 2.245 122.632 120.400 -0.021 0.000 3.278 136 K HA -0.195 4.124 4.320 -0.002 0.000 0.270 136 K C 0.251 176.916 176.600 0.108 0.000 0.955 136 K CA 0.923 57.231 56.287 0.036 0.000 0.723 136 K CB -0.461 32.072 32.500 0.054 0.000 1.382 136 K HN 0.630 nan 8.250 nan 0.000 0.461 137 E N -0.039 120.197 120.200 0.061 0.000 2.476 137 E HA 0.036 4.384 4.350 -0.002 0.000 0.196 137 E C 1.604 178.224 176.600 0.033 0.000 1.029 137 E CA 0.704 57.176 56.400 0.121 0.000 0.896 137 E CB 0.281 29.989 29.700 0.014 0.000 1.012 137 E HN 0.543 nan 8.360 nan 0.000 0.475 138 G N 0.857 109.661 108.800 0.007 0.000 2.470 138 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.220 138 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.220 138 G C 1.534 176.395 174.900 -0.065 0.000 1.121 138 G CA 0.750 45.833 45.100 -0.028 0.000 0.766 138 G HN 0.329 nan 8.290 nan 0.000 0.553 139 A N 0.063 122.838 122.820 -0.074 0.000 2.015 139 A HA 0.284 4.603 4.320 -0.002 0.000 0.219 139 A C 1.333 178.717 177.584 -0.333 0.000 1.163 139 A CA 0.409 52.387 52.037 -0.098 0.000 0.646 139 A CB -0.276 18.717 19.000 -0.012 0.000 0.806 139 A HN 0.200 nan 8.150 nan 0.000 0.448 140 V N 2.036 121.546 119.914 -0.674 0.000 2.763 140 V HA 0.184 4.303 4.120 -0.002 0.000 0.306 140 V C 1.083 176.789 176.094 -0.647 0.000 1.059 140 V CA 0.103 61.630 62.300 -1.288 0.000 1.138 140 V CB 0.654 31.946 31.823 -0.886 0.000 0.940 140 V HN 0.600 nan 8.190 nan 0.000 0.489 141 S N 3.017 118.348 115.700 -0.616 0.000 2.600 141 S HA 0.096 4.564 4.470 -0.002 0.000 0.265 141 S C 1.338 175.892 174.600 -0.077 0.000 1.325 141 S CA -0.035 58.091 58.200 -0.123 0.000 1.002 141 S CB 0.960 64.230 63.200 0.116 0.000 0.921 141 S HN 1.065 nan 8.310 nan 0.000 0.554 142 S N -0.294 115.404 115.700 -0.003 0.000 2.481 142 S HA 0.067 4.536 4.470 -0.002 0.000 0.231 142 S C 0.873 175.510 174.600 0.062 0.000 0.996 142 S CA 0.453 58.666 58.200 0.023 0.000 0.942 142 S CB -0.977 62.239 63.200 0.027 0.000 0.768 142 S HN 1.136 nan 8.310 nan 0.000 0.520 143 T N -0.056 114.544 114.554 0.077 0.000 2.893 143 T HA 0.740 5.089 4.350 -0.002 0.000 0.291 143 T C -0.756 174.026 174.700 0.136 0.000 1.028 143 T CA -1.035 61.134 62.100 0.115 0.000 0.995 143 T CB 1.449 70.376 68.868 0.098 0.000 1.051 143 T HN 0.061 nan 8.240 nan 0.000 0.470 144 I N 2.474 123.154 120.570 0.183 0.000 2.509 144 I HA 0.405 4.574 4.170 -0.002 0.000 0.293 144 I C -0.250 175.998 176.117 0.218 0.000 1.020 144 I CA -1.063 60.355 61.300 0.196 0.000 1.088 144 I CB 1.774 39.848 38.000 0.123 0.000 1.267 144 I HN 0.701 nan 8.210 nan 0.000 0.430 145 N N 4.543 123.368 118.700 0.208 0.000 2.470 145 N HA 0.300 5.039 4.740 -0.002 0.000 0.268 145 N C -0.653 174.977 175.510 0.200 0.000 1.136 145 N CA -0.041 53.095 53.050 0.143 0.000 0.961 145 N CB 1.635 40.200 38.487 0.129 0.000 1.067 145 N HN 0.256 nan 8.380 nan 0.000 0.468 146 V N 3.977 123.944 119.914 0.089 0.000 2.444 146 V HA 0.243 4.361 4.120 -0.002 0.000 0.294 146 V C -0.780 175.245 176.094 -0.116 0.000 1.022 146 V CA -0.764 61.617 62.300 0.135 0.000 0.850 146 V CB 0.739 32.672 31.823 0.184 0.000 0.992 146 V HN 0.458 nan 8.190 nan 0.000 0.426 147 Y N 5.485 125.605 120.300 -0.299 0.000 2.504 147 Y HA 0.590 5.139 4.550 -0.002 0.000 0.351 147 Y C 0.123 175.911 175.900 -0.188 0.000 0.988 147 Y CA -0.097 57.750 58.100 -0.421 0.000 1.239 147 Y CB 0.938 38.714 38.460 -1.140 0.000 1.128 147 Y HN 0.543 nan 8.280 nan 0.000 0.525 148 I N 3.074 123.635 120.570 -0.015 0.000 2.686 148 I HA 0.367 4.536 4.170 -0.002 0.000 0.295 148 I C 0.067 176.208 176.117 0.040 0.000 1.114 148 I CA -0.633 60.692 61.300 0.042 0.000 1.038 148 I CB 1.773 39.794 38.000 0.034 0.000 1.238 148 I HN 0.599 nan 8.210 nan 0.000 0.420 149 T N 2.225 116.819 114.554 0.065 0.000 2.766 149 T HA 0.178 4.527 4.350 -0.002 0.000 0.295 149 T C 0.582 175.309 174.700 0.045 0.000 1.024 149 T CA -0.165 61.970 62.100 0.060 0.000 1.018 149 T CB 0.988 69.898 68.868 0.070 0.000 1.002 149 T HN 0.730 nan 8.240 nan 0.000 0.532 150 Q N 0.340 120.164 119.800 0.040 0.000 2.451 150 Q HA 0.105 4.444 4.340 -0.002 0.000 0.206 150 Q C -0.106 175.917 176.000 0.039 0.000 0.947 150 Q CA 0.238 56.060 55.803 0.031 0.000 0.937 150 Q CB 0.088 28.841 28.738 0.025 0.000 1.025 150 Q HN 0.529 nan 8.270 nan 0.000 0.511 151 N N 1.234 119.965 118.700 0.052 0.000 2.417 151 N HA 0.108 4.847 4.740 -0.002 0.000 0.274 151 N C -0.677 174.882 175.510 0.082 0.000 0.987 151 N CA 0.000 53.086 53.050 0.059 0.000 0.912 151 N CB 1.888 40.412 38.487 0.062 0.000 1.177 151 N HN -0.082 nan 8.380 nan 0.000 0.490 152 T N 1.323 115.921 114.554 0.074 0.000 2.856 152 T HA 0.072 4.420 4.350 -0.002 0.000 0.306 152 T C -0.769 174.018 174.700 0.145 0.000 1.062 152 T CA 0.206 62.362 62.100 0.094 0.000 1.083 152 T CB 0.137 69.038 68.868 0.055 0.000 0.984 152 T HN 0.335 nan 8.240 nan 0.000 0.542 153 Y N 2.284 122.601 120.300 0.029 0.000 2.335 153 Y HA 0.449 4.998 4.550 -0.001 0.000 0.338 153 Y C 1.087 177.001 175.900 0.023 0.000 0.977 153 Y CA -0.526 57.590 58.100 0.027 0.000 1.114 153 Y CB 1.574 40.053 38.460 0.032 0.000 1.182 153 Y HN 0.739 nan 8.280 nan 0.000 0.463 154 T N 0.968 115.179 114.554 -0.572 0.000 3.040 154 T HA 0.391 4.740 4.350 -0.002 0.000 0.266 154 T C 0.765 175.134 174.700 -0.551 0.000 1.005 154 T CA 0.177 62.034 62.100 -0.406 0.000 0.906 154 T CB -0.248 68.493 68.868 -0.211 0.000 1.082 154 T HN 0.737 nan 8.240 nan 0.000 0.531 155 G N 1.457 109.555 108.800 -1.170 0.000 2.553 155 G HA2 0.422 4.380 3.960 -0.002 0.000 0.278 155 G HA3 0.422 4.380 3.960 -0.002 0.000 0.278 155 G C -0.254 174.535 174.900 -0.186 0.000 1.349 155 G CA -0.775 43.949 45.100 -0.627 0.000 1.037 155 G HN 0.322 nan 8.290 nan 0.000 0.508 156 N N -0.163 118.563 118.700 0.044 0.000 2.503 156 N HA 0.336 5.075 4.740 -0.002 0.000 0.267 156 N C 0.488 176.135 175.510 0.228 0.000 1.214 156 N CA 0.221 53.339 53.050 0.113 0.000 0.959 156 N CB 1.349 39.876 38.487 0.066 0.000 1.142 156 N HN 0.683 nan 8.380 nan 0.000 0.455 157 T N -2.388 112.254 114.554 0.147 0.000 2.916 157 T HA 0.725 5.074 4.350 -0.002 0.000 0.292 157 T C -0.428 174.282 174.700 0.016 0.000 1.064 157 T CA -0.925 61.231 62.100 0.094 0.000 1.011 157 T CB 2.303 71.221 68.868 0.085 0.000 1.152 157 T HN 0.587 nan 8.240 nan 0.000 0.510 158 K N 0.570 120.944 120.400 -0.043 0.000 2.536 158 K HA 0.643 4.962 4.320 -0.002 0.000 0.269 158 K C -1.400 175.101 176.600 -0.166 0.000 0.965 158 K CA -1.156 55.086 56.287 -0.076 0.000 0.860 158 K CB 1.829 34.295 32.500 -0.058 0.000 1.423 158 K HN 0.616 nan 8.250 nan 0.000 0.438 159 I N 1.400 121.868 120.570 -0.170 0.000 2.365 159 I HA 0.235 4.404 4.170 -0.002 0.000 0.291 159 I C -0.127 175.825 176.117 -0.276 0.000 1.004 159 I CA -0.372 60.776 61.300 -0.255 0.000 1.311 159 I CB 1.406 39.328 38.000 -0.131 0.000 1.401 159 I HN 0.697 nan 8.210 nan 0.000 0.491 160 E N 6.007 125.909 120.200 -0.497 0.000 2.277 160 E HA 0.495 4.844 4.350 -0.002 0.000 0.266 160 E C -1.207 175.158 176.600 -0.391 0.000 0.901 160 E CA -0.827 55.290 56.400 -0.472 0.000 0.782 160 E CB 1.962 31.270 29.700 -0.655 0.000 1.228 160 E HN 0.432 nan 8.360 nan 0.000 0.424 161 K N 2.267 122.591 120.400 -0.126 0.000 2.238 161 K HA 0.465 4.784 4.320 -0.002 0.000 0.239 161 K C 0.014 176.691 176.600 0.129 0.000 0.987 161 K CA -0.777 55.532 56.287 0.038 0.000 0.857 161 K CB 1.366 33.898 32.500 0.052 0.000 1.154 161 K HN 0.481 nan 8.250 nan 0.000 0.439 162 I N -1.835 118.849 120.570 0.190 0.000 3.110 162 I HA 0.256 4.425 4.170 -0.002 0.000 0.314 162 I C -0.404 175.787 176.117 0.122 0.000 1.020 162 I CA -0.718 60.683 61.300 0.169 0.000 1.169 162 I CB 0.872 38.953 38.000 0.135 0.000 1.437 162 I HN 0.472 nan 8.210 nan 0.000 0.595 163 Q N 0.930 120.794 119.800 0.106 0.000 2.333 163 Q HA 0.324 4.662 4.340 -0.002 0.000 0.266 163 Q C -0.929 175.127 176.000 0.094 0.000 1.053 163 Q CA -0.886 54.970 55.803 0.088 0.000 0.890 163 Q CB 1.410 30.190 28.738 0.070 0.000 1.337 163 Q HN 0.618 nan 8.270 nan 0.000 0.474 164 Q N 0.912 120.762 119.800 0.084 0.000 2.361 164 Q HA -0.091 4.247 4.340 -0.002 0.000 0.276 164 Q C -0.490 175.555 176.000 0.075 0.000 1.022 164 Q CA 0.554 56.407 55.803 0.085 0.000 0.898 164 Q CB 0.258 29.038 28.738 0.069 0.000 1.246 164 Q HN 0.634 nan 8.270 nan 0.000 0.410 165 N N 1.667 120.417 118.700 0.082 0.000 2.925 165 N HA -0.170 4.568 4.740 -0.002 0.000 0.244 165 N C 0.092 175.648 175.510 0.076 0.000 1.000 165 N CA 1.284 54.375 53.050 0.069 0.000 0.895 165 N CB -1.374 37.139 38.487 0.042 0.000 1.119 165 N HN 0.622 nan 8.380 nan 0.000 0.569 166 T N 0.362 114.977 114.554 0.102 0.000 2.851 166 T HA 0.167 4.516 4.350 -0.002 0.000 0.262 166 T C 1.156 175.978 174.700 0.203 0.000 1.043 166 T CA 0.642 62.821 62.100 0.132 0.000 1.140 166 T CB 0.508 69.451 68.868 0.124 0.000 0.872 166 T HN 0.231 nan 8.240 nan 0.000 0.446 167 I N 2.045 122.729 120.570 0.190 0.000 2.354 167 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 167 I C -0.806 175.440 176.117 0.215 0.000 0.989 167 I CA -0.739 60.718 61.300 0.261 0.000 1.188 167 I CB 1.622 39.783 38.000 0.268 0.000 1.342 167 I HN 0.047 nan 8.210 nan 0.000 0.457 168 I N 7.286 127.989 120.570 0.222 0.000 2.465 168 I HA 0.454 4.623 4.170 -0.002 0.000 0.291 168 I C -0.322 175.912 176.117 0.196 0.000 1.014 168 I CA -0.475 60.917 61.300 0.153 0.000 1.093 168 I CB 2.078 40.128 38.000 0.085 0.000 1.267 168 I HN 0.428 nan 8.210 nan 0.000 0.431 169 I N 5.279 125.921 120.570 0.121 0.000 2.382 169 I HA 0.341 4.510 4.170 -0.002 0.000 0.286 169 I C 0.035 176.212 176.117 0.100 0.000 1.002 169 I CA -0.381 60.997 61.300 0.130 0.000 1.135 169 I CB 1.682 39.656 38.000 -0.044 0.000 1.288 169 I HN 0.483 nan 8.210 nan 0.000 0.448 170 E N 6.538 126.802 120.200 0.106 0.000 2.185 170 E HA 0.339 4.688 4.350 -0.002 0.000 0.261 170 E C -0.832 175.768 176.600 0.000 0.000 0.879 170 E CA -0.764 55.634 56.400 -0.003 0.000 0.756 170 E CB 1.753 31.459 29.700 0.010 0.000 1.152 170 E HN 0.434 nan 8.360 nan 0.000 0.416 171 K N 1.946 122.263 120.400 -0.138 0.000 2.168 171 K HA 0.060 4.379 4.320 -0.002 0.000 0.258 171 K C 1.429 178.010 176.600 -0.032 0.000 1.010 171 K CA -0.253 55.992 56.287 -0.071 0.000 0.929 171 K CB 0.583 32.983 32.500 -0.165 0.000 0.998 171 K HN 0.565 nan 8.250 nan 0.000 0.479 172 N N 0.760 119.466 118.700 0.010 0.000 2.258 172 N HA -0.187 4.552 4.740 -0.002 0.000 0.187 172 N C 1.100 176.603 175.510 -0.012 0.000 1.012 172 N CA 2.073 55.130 53.050 0.012 0.000 0.870 172 N CB -0.780 37.725 38.487 0.029 0.000 0.977 172 N HN 0.648 nan 8.380 nan 0.000 0.434 173 T N -4.578 109.957 114.554 -0.031 0.000 3.072 173 T HA 0.301 4.650 4.350 -0.002 0.000 0.266 173 T C 1.564 176.232 174.700 -0.053 0.000 1.127 173 T CA 0.943 63.019 62.100 -0.039 0.000 1.107 173 T CB -0.307 68.531 68.868 -0.049 0.000 0.910 173 T HN 0.491 nan 8.240 nan 0.000 0.513 174 G N 0.638 109.399 108.800 -0.065 0.000 2.213 174 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.236 174 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.236 174 G C -0.063 174.776 174.900 -0.102 0.000 0.991 174 G CA -0.122 44.935 45.100 -0.071 0.000 0.629 174 G HN 0.623 nan 8.290 nan 0.000 0.517 175 I N 1.921 122.406 120.570 -0.143 0.000 2.588 175 I HA 0.506 4.675 4.170 -0.002 0.000 0.283 175 I C 0.531 176.469 176.117 -0.299 0.000 1.119 175 I CA -0.623 60.556 61.300 -0.201 0.000 1.419 175 I CB 1.420 39.280 38.000 -0.233 0.000 1.394 175 I HN 0.048 nan 8.210 nan 0.000 0.562 176 V N 8.325 128.093 119.914 -0.243 0.000 2.435 176 V HA 0.333 4.452 4.120 -0.002 0.000 0.290 176 V C -0.262 175.710 176.094 -0.205 0.000 1.030 176 V CA -0.670 61.504 62.300 -0.210 0.000 0.881 176 V CB 1.193 32.967 31.823 -0.082 0.000 0.983 176 V HN 0.394 nan 8.190 nan 0.000 0.445 177 F N 3.228 123.151 119.950 -0.045 0.000 2.443 177 F HA 0.349 4.875 4.527 -0.002 0.000 0.353 177 F C 0.962 176.732 175.800 -0.051 0.000 1.101 177 F CA -0.481 57.482 58.000 -0.062 0.000 1.226 177 F CB 0.539 39.467 39.000 -0.121 0.000 1.140 177 F HN 0.338 nan 8.300 nan 0.000 0.557 178 K N 4.030 124.531 120.400 0.170 0.000 2.368 178 K HA 0.398 4.717 4.320 -0.002 0.000 0.282 178 K C -0.682 175.962 176.600 0.073 0.000 1.035 178 K CA 0.035 56.378 56.287 0.095 0.000 0.973 178 K CB 0.643 33.186 32.500 0.071 0.000 0.957 178 K HN 0.482 nan 8.250 nan 0.000 0.474 179 I N 5.656 126.275 120.570 0.082 0.000 2.390 179 I HA 0.219 4.388 4.170 -0.002 0.000 0.283 179 I C -2.137 174.046 176.117 0.109 0.000 1.016 179 I CA -2.513 58.845 61.300 0.097 0.000 1.151 179 I CB 1.338 39.451 38.000 0.189 0.000 1.293 179 I HN 0.346 nan 8.210 nan 0.000 0.458 180 P HA 0.155 nan 4.420 nan 0.000 0.269 180 P C 0.250 177.622 177.300 0.119 0.000 1.209 180 P CA -0.255 62.896 63.100 0.084 0.000 0.776 180 P CB 0.637 32.373 31.700 0.061 0.000 0.876 181 N N 1.939 120.700 118.700 0.102 0.000 2.149 181 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 181 N C 1.055 176.636 175.510 0.119 0.000 1.019 181 N CA 1.551 54.668 53.050 0.111 0.000 0.857 181 N CB -0.553 37.984 38.487 0.084 0.000 0.997 181 N HN 0.597 nan 8.380 nan 0.000 0.426 182 D N 0.686 121.145 120.400 0.098 0.000 2.178 182 D HA -0.138 4.501 4.640 -0.002 0.000 0.201 182 D C 1.679 178.052 176.300 0.123 0.000 0.980 182 D CA 0.787 54.842 54.000 0.092 0.000 0.842 182 D CB -0.410 40.428 40.800 0.065 0.000 0.948 182 D HN 0.110 nan 8.370 nan 0.000 0.472 183 M N 0.100 119.799 119.600 0.165 0.000 2.213 183 M HA -0.008 4.471 4.480 -0.002 0.000 0.263 183 M C 2.265 178.790 176.300 0.374 0.000 1.062 183 M CA 0.810 56.267 55.300 0.261 0.000 1.105 183 M CB -0.751 32.021 32.600 0.287 0.000 1.385 183 M HN 0.134 nan 8.290 nan 0.000 0.417 184 L N 0.087 121.505 121.223 0.325 0.000 2.376 184 L HA -0.161 4.178 4.340 -0.002 0.000 0.219 184 L C 1.810 178.786 176.870 0.177 0.000 1.133 184 L CA 0.277 55.290 54.840 0.288 0.000 0.816 184 L CB -0.813 41.396 42.059 0.250 0.000 0.933 184 L HN 0.303 nan 8.230 nan 0.000 0.449 185 N N 0.515 119.288 118.700 0.123 0.000 2.348 185 N HA -0.199 4.540 4.740 -0.002 0.000 0.185 185 N C 1.788 177.307 175.510 0.015 0.000 1.019 185 N CA 1.123 54.219 53.050 0.076 0.000 0.880 185 N CB -0.183 38.342 38.487 0.063 0.000 0.965 185 N HN 0.398 nan 8.380 nan 0.000 0.437 186 I N -0.263 120.255 120.570 -0.087 0.000 2.614 186 I HA -0.148 4.021 4.170 -0.002 0.000 0.258 186 I C -0.420 175.462 176.117 -0.392 0.000 1.189 186 I CA 0.625 61.764 61.300 -0.270 0.000 1.462 186 I CB 0.087 37.845 38.000 -0.404 0.000 1.092 186 I HN -0.158 nan 8.210 nan 0.000 0.442 187 F N 2.667 122.590 119.950 -0.045 0.000 2.350 187 F HA 0.405 4.930 4.527 -0.002 0.000 0.365 187 F C 0.412 176.272 175.800 0.100 0.000 1.122 187 F CA -0.491 57.484 58.000 -0.042 0.000 1.139 187 F CB 0.315 39.205 39.000 -0.183 0.000 1.220 187 F HN -0.021 nan 8.300 nan 0.000 0.499 188 R N 2.582 123.289 120.500 0.346 0.000 2.739 188 R HA 0.834 5.173 4.340 -0.002 0.000 0.271 188 R C -1.971 174.592 176.300 0.439 0.000 1.010 188 R CA -1.144 55.148 56.100 0.321 0.000 0.897 188 R CB 2.280 32.720 30.300 0.233 0.000 1.236 188 R HN 0.494 nan 8.270 nan 0.000 0.466 189 Y N -2.380 117.930 120.300 0.017 0.000 2.641 189 Y HA 0.562 5.111 4.550 -0.002 0.000 0.333 189 Y C -1.526 174.162 175.900 -0.354 0.000 1.174 189 Y CA -1.285 56.701 58.100 -0.191 0.000 1.057 189 Y CB 1.186 39.627 38.460 -0.033 0.000 1.322 189 Y HN 0.585 nan 8.280 nan 0.000 0.457 190 S N 1.402 116.850 115.700 -0.420 0.000 2.537 190 S HA 0.669 5.138 4.470 -0.002 0.000 0.275 190 S C -0.298 174.244 174.600 -0.096 0.000 1.272 190 S CA -0.137 57.859 58.200 -0.340 0.000 1.050 190 S CB 1.423 64.424 63.200 -0.332 0.000 0.961 190 S HN 0.841 nan 8.310 nan 0.000 0.496 191 T N 0.841 115.315 114.554 -0.133 0.000 2.681 191 T HA 0.622 4.971 4.350 -0.002 0.000 0.296 191 T C -0.024 174.603 174.700 -0.121 0.000 1.157 191 T CA -0.541 61.520 62.100 -0.066 0.000 1.025 191 T CB 0.972 69.839 68.868 -0.001 0.000 1.441 191 T HN 0.707 nan 8.240 nan 0.000 0.504 192 T N 0.000 114.457 114.554 -0.162 0.000 3.816 192 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 192 T CA 0.000 61.997 62.100 -0.171 0.000 1.349 192 T CB 0.000 68.698 68.868 -0.284 0.000 0.612 192 T HN 0.000 nan 8.240 nan 0.000 0.658