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 2c1e_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIETD 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 30 G N -0.186 108.612 108.800 -0.003 0.000 2.553 30 G HA2 0.563 4.523 3.960 0.000 0.000 0.278 30 G HA3 0.563 4.523 3.960 0.000 0.000 0.278 30 G C -0.030 174.868 174.900 -0.003 0.000 1.349 30 G CA -1.136 43.962 45.100 -0.003 0.000 1.037 30 G HN 0.823 nan 8.290 nan 0.000 0.508 31 I N 0.319 120.888 120.570 -0.003 0.000 2.752 31 I HA 0.054 4.224 4.170 0.000 0.000 0.289 31 I C 0.753 176.868 176.117 -0.004 0.000 1.197 31 I CA 0.648 61.947 61.300 -0.003 0.000 1.432 31 I CB 0.871 38.869 38.000 -0.003 0.000 1.359 31 I HN 0.237 nan 8.210 nan 0.000 0.571 32 S N 6.312 122.010 115.700 -0.004 0.000 2.478 32 S HA 0.540 5.010 4.470 0.000 0.000 0.312 32 S C 0.545 175.142 174.600 -0.006 0.000 1.094 32 S CA -0.783 57.415 58.200 -0.004 0.000 1.081 32 S CB 1.015 64.213 63.200 -0.004 0.000 1.007 32 S HN 0.573 nan 8.310 nan 0.000 0.475 33 L N 2.457 123.676 121.223 -0.008 0.000 2.470 33 L HA 0.327 4.667 4.340 0.000 0.000 0.219 33 L C 0.053 176.913 176.870 -0.017 0.000 1.071 33 L CA -0.035 54.798 54.840 -0.011 0.000 0.850 33 L CB -0.234 41.818 42.059 -0.012 0.000 1.040 33 L HN 0.613 nan 8.230 nan 0.000 0.475 34 D N 1.317 121.707 120.400 -0.016 0.000 2.689 34 D HA -0.184 4.456 4.640 0.000 0.000 0.237 34 D C 0.400 176.670 176.300 -0.050 0.000 1.148 34 D CA 0.473 54.459 54.000 -0.024 0.000 0.656 34 D CB -0.918 39.871 40.800 -0.017 0.000 1.050 34 D HN 0.385 nan 8.370 nan 0.000 0.426 35 N N -0.473 118.199 118.700 -0.048 0.000 2.353 35 N HA -0.027 4.713 4.740 0.000 0.000 0.185 35 N C 0.551 176.002 175.510 -0.099 0.000 1.098 35 N CA 0.438 53.447 53.050 -0.068 0.000 0.872 35 N CB 0.556 39.018 38.487 -0.041 0.000 0.970 35 N HN 0.415 nan 8.380 nan 0.000 0.467 36 S N -0.607 115.045 115.700 -0.079 0.000 2.548 36 S HA 0.449 4.919 4.470 0.000 0.000 0.286 36 S C -0.668 173.914 174.600 -0.030 0.000 1.098 36 S CA -0.832 57.327 58.200 -0.067 0.000 0.930 36 S CB 1.238 64.445 63.200 0.012 0.000 1.070 36 S HN -0.017 nan 8.310 nan 0.000 0.480 37 Y N 1.863 122.199 120.300 0.060 0.000 2.702 37 Y HA 0.165 4.715 4.550 0.000 0.000 0.336 37 Y C 1.207 177.162 175.900 0.092 0.000 1.235 37 Y CA 0.241 58.390 58.100 0.081 0.000 1.492 37 Y CB 0.566 39.080 38.460 0.090 0.000 1.308 37 Y HN 0.711 nan 8.280 nan 0.000 0.589 38 K N 3.929 124.514 120.400 0.308 0.000 2.336 38 K HA 0.075 4.395 4.320 0.000 0.000 0.290 38 K C -0.176 176.590 176.600 0.276 0.000 1.067 38 K CA -0.076 56.339 56.287 0.212 0.000 0.962 38 K CB 0.099 32.699 32.500 0.167 0.000 1.008 38 K HN 0.663 nan 8.250 nan 0.000 0.467 39 M N 3.708 123.419 119.600 0.185 0.000 2.576 39 M HA 0.034 4.514 4.480 0.000 0.000 0.322 39 M C -0.268 176.104 176.300 0.120 0.000 1.184 39 M CA 0.048 55.452 55.300 0.174 0.000 0.967 39 M CB 0.253 32.931 32.600 0.130 0.000 1.372 39 M HN 0.550 nan 8.290 nan 0.000 0.509 40 D N -0.975 119.472 120.400 0.078 0.000 2.525 40 D HA 0.056 4.696 4.640 0.000 0.000 0.229 40 D C -0.011 176.284 176.300 -0.009 0.000 1.202 40 D CA -0.326 53.683 54.000 0.014 0.000 0.828 40 D CB -0.450 40.332 40.800 -0.029 0.000 1.008 40 D HN 0.074 nan 8.370 nan 0.000 0.493 41 Y N 0.859 121.159 120.300 0.001 0.000 2.335 41 Y HA 0.177 4.727 4.550 -0.000 0.000 0.348 41 Y C -0.780 175.112 175.900 -0.013 0.000 1.280 41 Y CA -1.507 56.594 58.100 0.002 0.000 1.504 41 Y CB -0.002 38.463 38.460 0.008 0.000 1.366 41 Y HN -0.137 nan 8.280 nan 0.000 0.621 42 P HA -0.162 nan 4.420 nan 0.000 0.216 42 P C -0.789 176.541 177.300 0.050 0.000 1.150 42 P CA 1.722 64.868 63.100 0.078 0.000 0.843 42 P CB 0.272 32.016 31.700 0.074 0.000 0.787 43 E N -2.126 118.109 120.200 0.058 0.000 2.238 43 E HA 0.254 4.604 4.350 0.000 0.000 0.267 43 E C 0.721 177.287 176.600 -0.057 0.000 0.887 43 E CA -0.720 55.675 56.400 -0.009 0.000 0.769 43 E CB 1.179 30.873 29.700 -0.009 0.000 1.187 43 E HN -0.166 nan 8.360 nan 0.000 0.416 44 M N 0.905 120.390 119.600 -0.191 0.000 2.254 44 M HA 0.084 4.564 4.480 0.000 0.000 0.265 44 M C 0.882 176.955 176.300 -0.378 0.000 1.066 44 M CA 1.312 56.373 55.300 -0.398 0.000 1.123 44 M CB -0.824 31.274 32.600 -0.836 0.000 1.388 44 M HN 0.835 nan 8.290 nan 0.000 0.425 45 G N -0.231 108.432 108.800 -0.228 0.000 2.343 45 G HA2 0.020 3.980 3.960 0.000 0.000 0.465 45 G HA3 0.020 3.980 3.960 0.000 0.000 0.465 45 G C -1.174 173.825 174.900 0.166 0.000 1.282 45 G CA -1.033 44.083 45.100 0.026 0.000 0.996 45 G HN 0.225 nan 8.290 nan 0.000 0.521 46 L N -0.764 120.612 121.223 0.255 0.000 2.399 46 L HA 0.625 4.965 4.340 0.000 0.000 0.266 46 L C 0.529 177.368 176.870 -0.051 0.000 1.114 46 L CA -0.689 54.258 54.840 0.178 0.000 0.804 46 L CB 1.643 43.875 42.059 0.289 0.000 1.146 46 L HN 0.766 nan 8.230 nan 0.000 0.451 47 C N 4.730 123.931 119.300 -0.164 0.000 2.534 47 C HA 0.472 4.932 4.460 0.000 0.000 0.309 47 C C -0.231 174.536 174.990 -0.371 0.000 1.072 47 C CA -0.663 58.052 59.018 -0.505 0.000 1.441 47 C CB -0.570 26.817 27.740 -0.590 0.000 1.906 47 C HN 0.536 nan 8.230 nan 0.000 0.429 48 I N 6.842 127.160 120.570 -0.419 0.000 2.312 48 I HA 0.365 4.535 4.170 0.000 0.000 0.291 48 I C 0.230 176.208 176.117 -0.232 0.000 1.031 48 I CA -0.244 60.928 61.300 -0.213 0.000 1.293 48 I CB 0.981 38.942 38.000 -0.066 0.000 1.403 48 I HN 0.558 nan 8.210 nan 0.000 0.484 49 I N 7.394 127.872 120.570 -0.153 0.000 2.355 49 I HA 0.389 4.559 4.170 0.000 0.000 0.288 49 I C -0.012 176.067 176.117 -0.063 0.000 0.999 49 I CA -0.431 60.794 61.300 -0.126 0.000 1.163 49 I CB 1.542 39.476 38.000 -0.109 0.000 1.316 49 I HN 0.321 nan 8.210 nan 0.000 0.454 50 I N 5.784 126.328 120.570 -0.044 0.000 2.328 50 I HA 0.204 4.375 4.170 0.000 0.000 0.287 50 I C -0.218 175.887 176.117 -0.020 0.000 1.012 50 I CA -0.322 60.968 61.300 -0.017 0.000 1.195 50 I CB 1.042 39.051 38.000 0.015 0.000 1.350 50 I HN 0.523 nan 8.210 nan 0.000 0.464 51 N N 5.769 124.450 118.700 -0.032 0.000 2.609 51 N HA 0.231 4.971 4.740 0.000 0.000 0.234 51 N C -0.978 174.489 175.510 -0.071 0.000 1.001 51 N CA -0.428 52.600 53.050 -0.038 0.000 0.926 51 N CB 0.474 38.941 38.487 -0.034 0.000 1.130 51 N HN 0.339 nan 8.380 nan 0.000 0.510 52 N N 2.449 121.100 118.700 -0.081 0.000 2.462 52 N HA 0.147 4.887 4.740 0.000 0.000 0.242 52 N C 0.490 175.870 175.510 -0.217 0.000 1.010 52 N CA -0.159 52.756 53.050 -0.225 0.000 0.939 52 N CB 1.628 39.968 38.487 -0.245 0.000 1.127 52 N HN 0.602 nan 8.380 nan 0.000 0.509 53 K N 1.717 121.978 120.400 -0.231 0.000 2.262 53 K HA 0.214 4.534 4.320 0.000 0.000 0.200 53 K C -0.361 176.202 176.600 -0.061 0.000 1.058 53 K CA 0.380 56.619 56.287 -0.080 0.000 0.974 53 K CB 0.425 32.900 32.500 -0.042 0.000 0.910 53 K HN 0.338 nan 8.250 nan 0.000 0.484 54 N N 0.723 119.292 118.700 -0.218 0.000 2.400 54 N HA 0.230 4.970 4.740 0.000 0.000 0.288 54 N C -1.298 174.033 175.510 -0.298 0.000 1.024 54 N CA -0.236 52.761 53.050 -0.088 0.000 0.894 54 N CB 1.233 39.706 38.487 -0.022 0.000 1.173 54 N HN -0.064 nan 8.380 nan 0.000 0.487 55 F N 0.017 120.018 119.950 0.086 0.000 2.507 55 F HA 0.326 4.854 4.527 0.000 0.000 0.327 55 F C 1.214 177.121 175.800 0.178 0.000 1.068 55 F CA -0.758 57.298 58.000 0.094 0.000 0.965 55 F CB 0.816 39.860 39.000 0.074 0.000 1.192 55 F HN 0.270 nan 8.300 nan 0.000 0.476 56 H N 1.493 120.678 119.070 0.191 0.000 2.928 56 H HA -0.000 4.555 4.556 -0.000 0.000 0.338 56 H C 1.172 176.565 175.328 0.109 0.000 1.047 56 H CA -0.078 56.039 56.048 0.115 0.000 1.435 56 H CB 1.116 30.935 29.762 0.094 0.000 1.428 56 H HN 0.645 nan 8.280 nan 0.000 0.590 57 K N 2.177 122.682 120.400 0.175 0.000 2.160 57 K HA -0.209 4.111 4.320 0.000 0.000 0.206 57 K C 2.044 178.699 176.600 0.092 0.000 1.047 57 K CA 1.625 57.974 56.287 0.103 0.000 0.930 57 K CB -0.024 32.510 32.500 0.055 0.000 0.720 57 K HN 0.675 nan 8.250 nan 0.000 0.450 58 S N -0.192 115.576 115.700 0.114 0.000 2.419 58 S HA -0.167 4.303 4.470 0.000 0.000 0.235 58 S C 1.931 176.581 174.600 0.085 0.000 1.019 58 S CA 1.747 60.004 58.200 0.095 0.000 0.982 58 S CB -0.838 62.433 63.200 0.119 0.000 0.789 58 S HN 0.569 nan 8.310 nan 0.000 0.490 59 T N -2.871 111.745 114.554 0.103 0.000 3.054 59 T HA 0.435 4.785 4.350 0.000 0.000 0.259 59 T C 1.763 176.449 174.700 -0.024 0.000 1.092 59 T CA 0.846 62.975 62.100 0.049 0.000 1.121 59 T CB -0.600 68.308 68.868 0.066 0.000 0.912 59 T HN 1.254 nan 8.240 nan 0.000 0.489 60 G N 1.566 110.362 108.800 -0.006 0.000 2.162 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 60 G C 0.053 174.882 174.900 -0.118 0.000 0.976 60 G CA 0.364 45.434 45.100 -0.049 0.000 0.655 60 G HN 0.591 nan 8.290 nan 0.000 0.533 61 M N 1.887 121.397 119.600 -0.149 0.000 2.235 61 M HA 0.388 4.868 4.480 0.000 0.000 0.351 61 M C 1.221 177.443 176.300 -0.129 0.000 1.178 61 M CA 0.268 55.375 55.300 -0.322 0.000 1.143 61 M CB 0.919 33.156 32.600 -0.606 0.000 1.530 61 M HN 0.382 nan 8.290 nan 0.000 0.461 62 T N -0.291 114.175 114.554 -0.147 0.000 2.913 62 T HA 0.379 4.729 4.350 0.000 0.000 0.287 62 T C 0.401 175.246 174.700 0.242 0.000 1.008 62 T CA -1.101 61.026 62.100 0.044 0.000 1.067 62 T CB 0.898 69.766 68.868 0.000 0.000 0.996 62 T HN 0.733 nan 8.240 nan 0.000 0.513 63 S N 1.707 117.542 115.700 0.225 0.000 2.573 63 S HA 0.228 4.698 4.470 0.000 0.000 0.277 63 S C 0.062 174.780 174.600 0.197 0.000 1.346 63 S CA -0.888 57.468 58.200 0.259 0.000 1.034 63 S CB 0.081 63.373 63.200 0.154 0.000 0.879 63 S HN 0.758 nan 8.310 nan 0.000 0.528 64 R N 1.907 122.505 120.500 0.163 0.000 2.937 64 R HA 0.236 4.576 4.340 0.000 0.000 0.264 64 R C 0.081 176.411 176.300 0.050 0.000 1.334 64 R CA -0.180 55.961 56.100 0.069 0.000 1.516 64 R CB 0.396 30.690 30.300 -0.009 0.000 1.187 64 R HN 0.857 nan 8.270 nan 0.000 0.609 65 S N -0.066 115.665 115.700 0.052 0.000 2.552 65 S HA 0.197 4.667 4.470 0.000 0.000 0.289 65 S C 1.380 175.996 174.600 0.025 0.000 1.304 65 S CA 0.368 58.590 58.200 0.036 0.000 1.063 65 S CB 1.172 64.392 63.200 0.034 0.000 0.848 65 S HN 0.830 nan 8.310 nan 0.000 0.499 66 G N 1.654 110.465 108.800 0.019 0.000 2.217 66 G HA2 -0.338 3.622 3.960 0.000 0.000 0.246 66 G HA3 -0.338 3.622 3.960 0.000 0.000 0.246 66 G C 0.923 175.830 174.900 0.011 0.000 0.990 66 G CA 0.714 45.822 45.100 0.014 0.000 0.627 66 G HN 1.120 nan 8.290 nan 0.000 0.522 67 T N 0.309 114.869 114.554 0.010 0.000 2.833 67 T HA -0.040 4.310 4.350 0.000 0.000 0.269 67 T C 1.971 176.671 174.700 0.001 0.000 1.054 67 T CA 2.158 64.261 62.100 0.005 0.000 1.135 67 T CB -0.353 68.516 68.868 0.001 0.000 0.869 67 T HN 0.373 nan 8.240 nan 0.000 0.466 68 D N 0.567 120.967 120.400 0.001 0.000 2.178 68 D HA -0.046 4.594 4.640 0.000 0.000 0.201 68 D C 2.173 178.474 176.300 0.002 0.000 0.980 68 D CA 0.691 54.690 54.000 -0.001 0.000 0.842 68 D CB -0.346 40.454 40.800 -0.001 0.000 0.948 68 D HN 0.331 nan 8.370 nan 0.000 0.472 69 V N 1.359 121.276 119.914 0.004 0.000 2.343 69 V HA -0.208 3.912 4.120 0.000 0.000 0.247 69 V C 1.892 177.990 176.094 0.006 0.000 1.051 69 V CA 1.617 63.920 62.300 0.005 0.000 1.036 69 V CB -0.358 31.469 31.823 0.006 0.000 0.654 69 V HN 0.039 nan 8.190 nan 0.000 0.451 70 D N 0.514 120.918 120.400 0.007 0.000 2.097 70 D HA -0.104 4.536 4.640 0.000 0.000 0.195 70 D C 2.267 178.573 176.300 0.011 0.000 0.989 70 D CA 1.684 55.690 54.000 0.010 0.000 0.827 70 D CB -0.436 40.369 40.800 0.009 0.000 0.966 70 D HN 0.401 nan 8.370 nan 0.000 0.456 71 A N 0.948 123.771 122.820 0.004 0.000 1.883 71 A HA -0.115 4.205 4.320 0.000 0.000 0.217 71 A C 2.292 179.881 177.584 0.009 0.000 1.186 71 A CA 2.536 54.574 52.037 0.000 0.000 0.624 71 A CB -0.808 18.187 19.000 -0.008 0.000 0.822 71 A HN 0.250 nan 8.150 nan 0.000 0.444 72 A N -0.226 122.599 122.820 0.008 0.000 1.898 72 A HA -0.172 4.148 4.320 0.000 0.000 0.216 72 A C 2.039 179.633 177.584 0.017 0.000 1.181 72 A CA 1.853 53.897 52.037 0.011 0.000 0.620 72 A CB -0.628 18.376 19.000 0.007 0.000 0.819 72 A HN 0.544 nan 8.150 nan 0.000 0.442 73 N N 0.337 119.046 118.700 0.015 0.000 2.120 73 N HA -0.100 4.640 4.740 0.000 0.000 0.188 73 N C 1.610 177.137 175.510 0.030 0.000 1.024 73 N CA 1.573 54.630 53.050 0.013 0.000 0.852 73 N CB -0.449 38.043 38.487 0.007 0.000 1.003 73 N HN 0.485 nan 8.380 nan 0.000 0.424 74 L N 0.389 121.647 121.223 0.058 0.000 2.046 74 L HA -0.087 4.253 4.340 0.000 0.000 0.208 74 L C 2.692 179.666 176.870 0.174 0.000 1.077 74 L CA 0.995 55.921 54.840 0.143 0.000 0.747 74 L CB -0.369 41.761 42.059 0.117 0.000 0.896 74 L HN 0.194 nan 8.230 nan 0.000 0.432 75 R N 0.236 120.788 120.500 0.087 0.000 2.083 75 R HA -0.248 4.092 4.340 0.000 0.000 0.237 75 R C 2.265 178.614 176.300 0.082 0.000 1.137 75 R CA 1.961 58.107 56.100 0.077 0.000 0.951 75 R CB -0.062 30.260 30.300 0.037 0.000 0.851 75 R HN 0.229 nan 8.270 nan 0.000 0.434 76 E N -0.352 119.877 120.200 0.048 0.000 2.072 76 E HA -0.107 4.243 4.350 0.000 0.000 0.191 76 E C 1.658 178.263 176.600 0.007 0.000 0.985 76 E CA 2.166 58.582 56.400 0.026 0.000 0.801 76 E CB -0.234 29.470 29.700 0.008 0.000 0.750 76 E HN 0.280 nan 8.360 nan 0.000 0.452 77 T N -0.100 114.440 114.554 -0.024 0.000 2.674 77 T HA -0.128 4.222 4.350 0.000 0.000 0.265 77 T C 1.403 175.976 174.700 -0.212 0.000 1.039 77 T CA 1.565 63.577 62.100 -0.146 0.000 1.150 77 T CB -0.490 68.235 68.868 -0.238 0.000 0.864 77 T HN 0.153 nan 8.240 nan 0.000 0.427 78 F N 1.034 120.962 119.950 -0.037 0.000 2.407 78 F HA 0.173 4.700 4.527 -0.000 0.000 0.299 78 F C 2.467 178.318 175.800 0.084 0.000 1.097 78 F CA 0.325 58.314 58.000 -0.018 0.000 1.422 78 F CB -0.255 38.654 39.000 -0.150 0.000 1.067 78 F HN -0.019 nan 8.300 nan 0.000 0.539 79 R N 0.869 121.475 120.500 0.176 0.000 2.075 79 R HA -0.156 4.184 4.340 0.000 0.000 0.232 79 R C 1.601 177.956 176.300 0.091 0.000 1.126 79 R CA 1.977 58.153 56.100 0.128 0.000 0.963 79 R CB -0.530 29.816 30.300 0.076 0.000 0.858 79 R HN 0.300 nan 8.270 nan 0.000 0.435 80 N N -0.030 118.699 118.700 0.048 0.000 2.520 80 N HA -0.069 4.671 4.740 0.000 0.000 0.185 80 N C 1.069 176.597 175.510 0.031 0.000 1.068 80 N CA 0.408 53.470 53.050 0.021 0.000 0.911 80 N CB 0.125 38.605 38.487 -0.013 0.000 0.961 80 N HN 0.251 nan 8.380 nan 0.000 0.446 81 L N 0.477 121.747 121.223 0.079 0.000 2.592 81 L HA 0.163 4.503 4.340 0.000 0.000 0.227 81 L C 0.132 177.084 176.870 0.137 0.000 1.127 81 L CA 0.038 54.956 54.840 0.130 0.000 0.884 81 L CB 0.202 42.389 42.059 0.215 0.000 1.065 81 L HN 0.031 nan 8.230 nan 0.000 0.457 82 K N -1.751 118.716 120.400 0.111 0.000 3.338 82 K HA -0.197 4.123 4.320 0.000 0.000 0.292 82 K C -0.754 175.836 176.600 -0.017 0.000 1.268 82 K CA 0.754 57.059 56.287 0.030 0.000 0.853 82 K CB -2.639 29.841 32.500 -0.033 0.000 1.342 82 K HN 0.197 nan 8.250 nan 0.000 0.501 83 Y N 1.203 121.549 120.300 0.077 0.000 2.307 83 Y HA 0.226 4.776 4.550 -0.000 0.000 0.324 83 Y C 1.278 177.198 175.900 0.033 0.000 1.238 83 Y CA -0.467 57.670 58.100 0.061 0.000 1.280 83 Y CB 0.836 39.350 38.460 0.091 0.000 1.248 83 Y HN 0.051 nan 8.280 nan 0.000 0.508 84 E N 2.340 122.635 120.200 0.158 0.000 1.941 84 E HA 0.275 4.625 4.350 0.000 0.000 0.275 84 E C -1.389 175.260 176.600 0.082 0.000 1.113 84 E CA -0.313 56.141 56.400 0.091 0.000 0.878 84 E CB 0.220 29.957 29.700 0.062 0.000 1.070 84 E HN 0.389 nan 8.360 nan 0.000 0.399 85 V N 5.626 125.581 119.914 0.069 0.000 2.488 85 V HA 0.268 4.388 4.120 0.000 0.000 0.277 85 V C 0.339 176.434 176.094 0.002 0.000 1.046 85 V CA -0.092 62.217 62.300 0.016 0.000 0.986 85 V CB 0.971 32.813 31.823 0.033 0.000 0.989 85 V HN 0.611 nan 8.190 nan 0.000 0.475 86 R N 3.627 124.113 120.500 -0.024 0.000 2.476 86 R HA 0.433 4.773 4.340 0.000 0.000 0.305 86 R C -0.787 175.497 176.300 -0.028 0.000 0.965 86 R CA -0.655 55.438 56.100 -0.011 0.000 0.867 86 R CB 1.786 32.090 30.300 0.006 0.000 1.176 86 R HN 0.756 nan 8.270 nan 0.000 0.447 87 N N 1.334 120.022 118.700 -0.019 0.000 2.417 87 N HA 0.310 5.050 4.740 0.000 0.000 0.300 87 N C -1.228 174.273 175.510 -0.016 0.000 1.102 87 N CA -0.497 52.538 53.050 -0.024 0.000 0.886 87 N CB 1.004 39.479 38.487 -0.020 0.000 1.203 87 N HN 0.181 nan 8.380 nan 0.000 0.496 88 K N 1.954 122.342 120.400 -0.020 0.000 2.513 88 K HA 0.416 4.736 4.320 0.000 0.000 0.251 88 K C -1.406 175.178 176.600 -0.027 0.000 0.939 88 K CA -0.745 55.533 56.287 -0.016 0.000 0.793 88 K CB 1.492 33.988 32.500 -0.007 0.000 1.241 88 K HN 0.642 nan 8.250 nan 0.000 0.431 89 N N 1.674 120.355 118.700 -0.031 0.000 2.370 89 N HA 0.203 4.943 4.740 0.000 0.000 0.303 89 N C -1.095 174.375 175.510 -0.067 0.000 1.103 89 N CA -0.393 52.627 53.050 -0.050 0.000 0.848 89 N CB 1.088 39.549 38.487 -0.043 0.000 1.235 89 N HN 0.454 nan 8.380 nan 0.000 0.496 90 D N 0.831 121.161 120.400 -0.117 0.000 2.890 90 D HA -0.182 4.458 4.640 0.000 0.000 0.226 90 D C -0.436 175.796 176.300 -0.113 0.000 1.207 90 D CA 0.856 54.754 54.000 -0.169 0.000 0.764 90 D CB -0.805 39.912 40.800 -0.139 0.000 0.948 90 D HN 0.378 nan 8.370 nan 0.000 0.404 91 L N 0.517 121.681 121.223 -0.098 0.000 2.325 91 L HA 0.353 4.693 4.340 0.000 0.000 0.279 91 L C 1.644 178.478 176.870 -0.060 0.000 1.054 91 L CA -0.736 54.074 54.840 -0.050 0.000 0.804 91 L CB 1.359 43.408 42.059 -0.017 0.000 1.200 91 L HN 0.163 nan 8.230 nan 0.000 0.436 92 T N -1.288 113.243 114.554 -0.039 0.000 2.788 92 T HA 0.152 4.502 4.350 0.000 0.000 0.287 92 T C 1.274 175.976 174.700 0.004 0.000 1.007 92 T CA -0.608 61.464 62.100 -0.046 0.000 1.005 92 T CB 0.767 69.629 68.868 -0.010 0.000 1.012 92 T HN 0.766 nan 8.240 nan 0.000 0.530 93 R N 0.624 121.137 120.500 0.021 0.000 2.096 93 R HA -0.127 4.213 4.340 0.000 0.000 0.235 93 R C 1.647 177.974 176.300 0.046 0.000 1.127 93 R CA 1.581 57.707 56.100 0.043 0.000 0.968 93 R CB -0.620 29.707 30.300 0.045 0.000 0.861 93 R HN 0.654 nan 8.270 nan 0.000 0.440 94 E N 1.354 121.579 120.200 0.041 0.000 2.072 94 E HA -0.128 4.222 4.350 0.000 0.000 0.191 94 E C 1.863 178.486 176.600 0.038 0.000 0.985 94 E CA 1.600 58.026 56.400 0.043 0.000 0.801 94 E CB -0.047 29.676 29.700 0.039 0.000 0.750 94 E HN 0.540 nan 8.360 nan 0.000 0.452 95 E N 0.123 120.341 120.200 0.030 0.000 2.150 95 E HA -0.115 4.235 4.350 0.000 0.000 0.193 95 E C 2.039 178.658 176.600 0.031 0.000 0.985 95 E CA 0.615 57.029 56.400 0.023 0.000 0.814 95 E CB -0.082 29.627 29.700 0.016 0.000 0.752 95 E HN 0.277 nan 8.360 nan 0.000 0.466 96 I N 0.578 121.175 120.570 0.046 0.000 2.202 96 I HA -0.249 3.921 4.170 0.000 0.000 0.242 96 I C 2.304 178.478 176.117 0.095 0.000 1.091 96 I CA 0.843 62.186 61.300 0.071 0.000 1.368 96 I CB -0.149 37.899 38.000 0.080 0.000 1.058 96 I HN -0.006 nan 8.210 nan 0.000 0.410 97 V N 0.604 120.582 119.914 0.105 0.000 2.343 97 V HA -0.288 3.832 4.120 0.000 0.000 0.247 97 V C 2.454 178.555 176.094 0.012 0.000 1.051 97 V CA 1.998 64.391 62.300 0.156 0.000 1.036 97 V CB -0.659 31.274 31.823 0.182 0.000 0.654 97 V HN 0.483 nan 8.190 nan 0.000 0.451 98 E N -0.074 120.122 120.200 -0.008 0.000 2.077 98 E HA -0.253 4.097 4.350 0.000 0.000 0.193 98 E C 2.199 178.739 176.600 -0.100 0.000 0.989 98 E CA 1.435 57.795 56.400 -0.067 0.000 0.800 98 E CB -0.090 29.595 29.700 -0.027 0.000 0.746 98 E HN 0.457 nan 8.360 nan 0.000 0.452 99 L N 0.665 121.865 121.223 -0.037 0.000 2.017 99 L HA -0.197 4.143 4.340 0.000 0.000 0.208 99 L C 2.264 179.123 176.870 -0.018 0.000 1.073 99 L CA 1.718 56.552 54.840 -0.010 0.000 0.745 99 L CB -0.403 41.679 42.059 0.038 0.000 0.894 99 L HN 0.198 nan 8.230 nan 0.000 0.432 100 M N -0.721 118.876 119.600 -0.005 0.000 2.117 100 M HA -0.193 4.287 4.480 0.000 0.000 0.262 100 M C 2.493 178.508 176.300 -0.474 0.000 1.065 100 M CA 1.691 57.013 55.300 0.037 0.000 1.114 100 M CB -1.255 31.516 32.600 0.284 0.000 1.361 100 M HN 0.345 nan 8.290 nan 0.000 0.408 101 R N 0.531 120.473 120.500 -0.930 0.000 2.073 101 R HA -0.171 4.169 4.340 0.000 0.000 0.234 101 R C 1.690 177.662 176.300 -0.547 0.000 1.134 101 R CA 1.956 57.318 56.100 -1.230 0.000 0.952 101 R CB -0.092 29.618 30.300 -0.983 0.000 0.850 101 R HN 0.237 nan 8.270 nan 0.000 0.433 102 D N -0.135 120.076 120.400 -0.315 0.000 2.104 102 D HA -0.150 4.490 4.640 0.000 0.000 0.194 102 D C 1.958 178.185 176.300 -0.122 0.000 0.994 102 D CA 1.453 55.350 54.000 -0.172 0.000 0.830 102 D CB -0.325 40.415 40.800 -0.101 0.000 0.959 102 D HN 0.099 nan 8.370 nan 0.000 0.452 103 V N 1.328 121.205 119.914 -0.062 0.000 2.332 103 V HA -0.242 3.878 4.120 0.000 0.000 0.248 103 V C 2.563 178.695 176.094 0.062 0.000 1.055 103 V CA 2.034 64.375 62.300 0.068 0.000 1.038 103 V CB -0.745 31.224 31.823 0.244 0.000 0.651 103 V HN 0.290 nan 8.190 nan 0.000 0.450 104 S N -0.212 115.344 115.700 -0.240 0.000 2.447 104 S HA -0.166 4.304 4.470 0.000 0.000 0.233 104 S C 1.708 176.190 174.600 -0.196 0.000 1.006 104 S CA 1.105 59.006 58.200 -0.498 0.000 0.957 104 S CB -0.395 62.169 63.200 -1.061 0.000 0.773 104 S HN 0.656 nan 8.310 nan 0.000 0.507 105 K N 0.950 121.257 120.400 -0.155 0.000 2.404 105 K HA 0.243 4.563 4.320 0.000 0.000 0.194 105 K C 0.284 176.848 176.600 -0.061 0.000 1.023 105 K CA 0.036 56.264 56.287 -0.098 0.000 1.094 105 K CB 0.220 32.651 32.500 -0.116 0.000 0.841 105 K HN 0.573 nan 8.250 nan 0.000 0.523 106 E N 1.220 121.385 120.200 -0.058 0.000 2.345 106 E HA -0.003 4.347 4.350 0.000 0.000 0.259 106 E C -0.562 175.930 176.600 -0.180 0.000 1.117 106 E CA -0.322 55.980 56.400 -0.164 0.000 0.913 106 E CB 0.650 30.169 29.700 -0.300 0.000 1.057 106 E HN -0.037 nan 8.360 nan 0.000 0.432 107 D N 1.084 121.370 120.400 -0.191 0.000 2.393 107 D HA 0.020 4.660 4.640 0.000 0.000 0.232 107 D C -0.126 176.066 176.300 -0.180 0.000 1.192 107 D CA 0.048 53.982 54.000 -0.109 0.000 0.882 107 D CB 0.193 40.954 40.800 -0.064 0.000 1.038 107 D HN 0.453 nan 8.370 nan 0.000 0.499 108 H N 2.244 121.295 119.070 -0.032 0.000 2.538 108 H HA 0.082 4.638 4.556 0.000 0.000 0.286 108 H C 1.470 176.751 175.328 -0.079 0.000 1.035 108 H CA -0.133 55.890 56.048 -0.041 0.000 1.169 108 H CB 0.540 30.280 29.762 -0.037 0.000 1.417 108 H HN 0.306 nan 8.280 nan 0.000 0.567 109 S N 0.969 116.687 115.700 0.031 0.000 2.374 109 S HA -0.121 4.349 4.470 0.000 0.000 0.227 109 S C 1.879 176.483 174.600 0.007 0.000 1.037 109 S CA 1.244 59.453 58.200 0.016 0.000 1.024 109 S CB 0.095 63.321 63.200 0.042 0.000 0.861 109 S HN 0.395 nan 8.310 nan 0.000 0.456 110 K N 0.920 121.335 120.400 0.026 0.000 2.417 110 K HA 0.201 4.521 4.320 0.000 0.000 0.196 110 K C 0.131 176.751 176.600 0.032 0.000 1.023 110 K CA 0.128 56.472 56.287 0.094 0.000 1.122 110 K CB 0.175 32.721 32.500 0.075 0.000 0.850 110 K HN 0.322 nan 8.250 nan 0.000 0.521 111 R N 0.024 120.458 120.500 -0.109 0.000 2.460 111 R HA 0.247 4.587 4.340 0.000 0.000 0.303 111 R C 0.857 176.944 176.300 -0.355 0.000 0.968 111 R CA -0.245 55.787 56.100 -0.114 0.000 0.889 111 R CB 1.375 31.693 30.300 0.030 0.000 1.123 111 R HN -0.129 nan 8.270 nan 0.000 0.455 112 S N 0.385 115.970 115.700 -0.192 0.000 2.406 112 S HA -0.062 4.408 4.470 0.000 0.000 0.228 112 S C 0.675 175.205 174.600 -0.117 0.000 1.020 112 S CA 1.039 59.153 58.200 -0.142 0.000 0.965 112 S CB 0.091 63.348 63.200 0.096 0.000 0.798 112 S HN 0.801 nan 8.310 nan 0.000 0.488 113 S N -0.529 115.142 115.700 -0.049 0.000 2.757 113 S HA 0.727 5.197 4.470 0.000 0.000 0.285 113 S C -1.634 173.042 174.600 0.128 0.000 1.196 113 S CA -0.929 57.275 58.200 0.006 0.000 0.856 113 S CB 1.361 64.588 63.200 0.044 0.000 1.212 113 S HN 0.145 nan 8.310 nan 0.000 0.516 114 F N 0.528 120.413 119.950 -0.109 0.000 2.581 114 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 114 F C -1.791 173.794 175.800 -0.358 0.000 1.113 114 F CA -0.596 57.285 58.000 -0.199 0.000 0.935 114 F CB 1.886 40.680 39.000 -0.344 0.000 1.232 114 F HN 0.607 nan 8.300 nan 0.000 0.445 115 V N 4.965 124.056 119.914 -1.372 0.000 2.709 115 V HA 0.532 4.652 4.120 0.000 0.000 0.308 115 V C -1.126 174.013 176.094 -1.592 0.000 1.062 115 V CA -0.891 60.613 62.300 -1.326 0.000 0.901 115 V CB 1.680 32.814 31.823 -1.147 0.000 1.003 115 V HN 1.008 nan 8.190 nan 0.000 0.425 116 C N 5.561 124.074 119.300 -1.313 0.000 2.431 116 C HA 0.842 5.302 4.460 0.000 0.000 0.321 116 C C -0.733 173.946 174.990 -0.518 0.000 1.202 116 C CA -0.174 58.321 59.018 -0.871 0.000 1.398 116 C CB 0.780 28.072 27.740 -0.746 0.000 2.047 116 C HN 0.727 nan 8.230 nan 0.000 0.465 117 V N 7.281 126.981 119.914 -0.358 0.000 2.448 117 V HA 0.507 4.627 4.120 0.000 0.000 0.295 117 V C -0.314 175.727 176.094 -0.088 0.000 1.025 117 V CA -0.386 61.788 62.300 -0.210 0.000 0.859 117 V CB 1.556 33.243 31.823 -0.226 0.000 0.988 117 V HN 0.776 nan 8.190 nan 0.000 0.431 118 L N 6.172 127.385 121.223 -0.017 0.000 2.305 118 L HA 0.602 4.942 4.340 0.000 0.000 0.284 118 L C -0.817 176.071 176.870 0.030 0.000 1.013 118 L CA -0.367 54.490 54.840 0.028 0.000 0.819 118 L CB 1.455 43.558 42.059 0.073 0.000 1.227 118 L HN 0.439 nan 8.230 nan 0.000 0.417 119 L N 3.391 124.631 121.223 0.028 0.000 2.318 119 L HA 0.682 5.022 4.340 0.000 0.000 0.277 119 L C -0.095 176.809 176.870 0.057 0.000 1.008 119 L CA -0.004 54.854 54.840 0.030 0.000 0.846 119 L CB 1.546 43.609 42.059 0.007 0.000 1.220 119 L HN 0.684 nan 8.230 nan 0.000 0.423 120 S N 0.326 116.077 115.700 0.085 0.000 2.669 120 S HA 0.414 4.884 4.470 0.000 0.000 0.266 120 S C -1.248 173.423 174.600 0.118 0.000 1.149 120 S CA -0.742 57.550 58.200 0.153 0.000 0.842 120 S CB 1.042 64.407 63.200 0.274 0.000 1.160 120 S HN 0.584 nan 8.310 nan 0.000 0.487 121 H N 0.122 119.328 119.070 0.227 0.000 2.603 121 H HA 0.643 5.199 4.556 0.000 0.000 0.370 121 H C 0.667 176.207 175.328 0.353 0.000 1.225 121 H CA 0.773 56.874 56.048 0.088 0.000 1.410 121 H CB 0.916 30.500 29.762 -0.296 0.000 1.495 121 H HN 0.920 nan 8.280 nan 0.000 0.602 122 G N 0.049 109.133 108.800 0.473 0.000 2.550 122 G HA2 0.440 4.400 3.960 0.000 0.000 0.293 122 G HA3 0.440 4.400 3.960 0.000 0.000 0.293 122 G C -1.315 173.763 174.900 0.297 0.000 1.402 122 G CA -0.688 44.655 45.100 0.406 0.000 0.784 122 G HN 0.515 nan 8.290 nan 0.000 0.482 123 E N -0.905 119.388 120.200 0.154 0.000 2.459 123 E HA 0.391 4.741 4.350 0.000 0.000 0.275 123 E C -1.193 175.425 176.600 0.030 0.000 0.987 123 E CA -1.018 55.443 56.400 0.101 0.000 0.828 123 E CB 2.204 31.972 29.700 0.113 0.000 1.428 123 E HN 0.419 nan 8.360 nan 0.000 0.457 124 E N 0.132 120.343 120.200 0.019 0.000 2.493 124 E HA 0.131 4.481 4.350 0.000 0.000 0.255 124 E C 0.669 177.255 176.600 -0.024 0.000 0.999 124 E CA 1.672 58.072 56.400 0.000 0.000 0.934 124 E CB -0.086 29.615 29.700 0.000 0.000 0.940 124 E HN 0.718 nan 8.360 nan 0.000 0.473 125 G N 3.905 112.687 108.800 -0.030 0.000 2.168 125 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 125 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 125 G C 0.243 175.095 174.900 -0.079 0.000 0.977 125 G CA 0.440 45.509 45.100 -0.052 0.000 0.659 125 G HN 0.500 nan 8.290 nan 0.000 0.533 126 I N -0.363 120.151 120.570 -0.094 0.000 2.730 126 I HA 0.689 4.859 4.170 0.000 0.000 0.298 126 I C -0.755 175.263 176.117 -0.166 0.000 1.089 126 I CA -1.291 59.902 61.300 -0.179 0.000 1.041 126 I CB 2.044 39.862 38.000 -0.302 0.000 1.235 126 I HN 0.033 nan 8.210 nan 0.000 0.423 127 I N 4.774 125.233 120.570 -0.184 0.000 2.545 127 I HA 0.462 4.632 4.170 0.000 0.000 0.292 127 I C -1.358 174.689 176.117 -0.116 0.000 1.040 127 I CA -0.245 61.023 61.300 -0.055 0.000 1.068 127 I CB 1.524 39.542 38.000 0.029 0.000 1.251 127 I HN 0.210 nan 8.210 nan 0.000 0.424 128 F N 5.620 125.651 119.950 0.136 0.000 2.411 128 F HA 0.621 5.148 4.527 -0.000 0.000 0.350 128 F C 1.179 177.122 175.800 0.238 0.000 1.114 128 F CA 0.051 58.160 58.000 0.182 0.000 1.135 128 F CB 1.253 40.374 39.000 0.202 0.000 1.120 128 F HN 0.563 nan 8.300 nan 0.000 0.495 129 G N 0.504 109.498 108.800 0.324 0.000 2.588 129 G HA2 0.300 4.260 3.960 0.000 0.000 0.281 129 G HA3 0.300 4.260 3.960 0.000 0.000 0.281 129 G C 0.876 175.915 174.900 0.232 0.000 1.236 129 G CA -0.091 45.120 45.100 0.184 0.000 0.969 129 G HN 0.691 nan 8.290 nan 0.000 0.504 130 T N -1.990 112.540 114.554 -0.039 0.000 3.051 130 T HA -0.115 4.235 4.350 0.000 0.000 0.269 130 T C 1.219 175.772 174.700 -0.245 0.000 1.127 130 T CA 1.354 63.343 62.100 -0.186 0.000 1.107 130 T CB -0.146 68.459 68.868 -0.437 0.000 0.898 130 T HN 0.580 nan 8.240 nan 0.000 0.517 131 N N 0.639 119.232 118.700 -0.179 0.000 2.241 131 N HA 0.403 5.143 4.740 0.000 0.000 0.238 131 N C 0.449 176.015 175.510 0.093 0.000 1.244 131 N CA 0.084 53.075 53.050 -0.098 0.000 0.880 131 N CB 0.810 39.223 38.487 -0.124 0.000 1.179 131 N HN 0.622 nan 8.380 nan 0.000 0.513 132 G N 0.529 109.448 108.800 0.199 0.000 2.352 132 G HA2 0.168 4.128 3.960 0.000 0.000 0.302 132 G HA3 0.168 4.128 3.960 0.000 0.000 0.302 132 G C -3.602 171.446 174.900 0.247 0.000 1.370 132 G CA -0.897 44.356 45.100 0.255 0.000 0.918 132 G HN 0.015 nan 8.290 nan 0.000 0.610 133 P HA 0.556 nan 4.420 nan 0.000 0.276 133 P C -0.659 176.547 177.300 -0.157 0.000 1.244 133 P CA -0.325 62.582 63.100 -0.322 0.000 0.801 133 P CB 1.900 33.277 31.700 -0.538 0.000 1.006 134 V N 1.768 121.570 119.914 -0.187 0.000 2.623 134 V HA 0.171 4.291 4.120 0.000 0.000 0.304 134 V C -0.311 175.717 176.094 -0.110 0.000 1.054 134 V CA -0.634 61.614 62.300 -0.087 0.000 0.882 134 V CB 1.666 33.480 31.823 -0.015 0.000 1.002 134 V HN 0.444 nan 8.190 nan 0.000 0.424 135 D N 3.399 123.744 120.400 -0.090 0.000 2.417 135 D HA 0.187 4.827 4.640 0.000 0.000 0.250 135 D C 1.265 177.516 176.300 -0.081 0.000 1.166 135 D CA 0.175 54.118 54.000 -0.094 0.000 0.881 135 D CB 1.521 42.269 40.800 -0.087 0.000 1.164 135 D HN 0.393 nan 8.370 nan 0.000 0.467 136 L N 2.457 123.628 121.223 -0.086 0.000 2.127 136 L HA -0.233 4.107 4.340 0.000 0.000 0.211 136 L C 2.208 179.002 176.870 -0.127 0.000 1.089 136 L CA 1.077 55.863 54.840 -0.090 0.000 0.757 136 L CB -0.259 41.744 42.059 -0.094 0.000 0.899 136 L HN 0.279 nan 8.230 nan 0.000 0.434 137 K N 0.824 121.150 120.400 -0.123 0.000 2.097 137 K HA -0.216 4.104 4.320 0.000 0.000 0.206 137 K C 2.074 178.573 176.600 -0.168 0.000 1.049 137 K CA 1.468 57.670 56.287 -0.140 0.000 0.933 137 K CB -0.118 32.312 32.500 -0.116 0.000 0.717 137 K HN 0.081 nan 8.250 nan 0.000 0.442 138 K N 0.046 120.353 120.400 -0.156 0.000 2.097 138 K HA -0.072 4.248 4.320 0.000 0.000 0.206 138 K C 1.931 178.381 176.600 -0.251 0.000 1.049 138 K CA 1.431 57.581 56.287 -0.228 0.000 0.933 138 K CB -0.086 32.334 32.500 -0.134 0.000 0.717 138 K HN 0.132 nan 8.250 nan 0.000 0.442 139 I N 0.831 121.382 120.570 -0.033 0.000 2.202 139 I HA -0.247 3.923 4.170 0.000 0.000 0.242 139 I C 2.419 178.677 176.117 0.235 0.000 1.091 139 I CA 1.710 63.133 61.300 0.205 0.000 1.368 139 I CB -0.549 37.562 38.000 0.184 0.000 1.058 139 I HN 0.377 nan 8.210 nan 0.000 0.410 140 T N -1.881 112.628 114.554 -0.074 0.000 2.951 140 T HA -0.065 4.285 4.350 0.000 0.000 0.268 140 T C 1.677 176.395 174.700 0.030 0.000 1.073 140 T CA 0.872 62.885 62.100 -0.145 0.000 1.134 140 T CB -0.425 68.161 68.868 -0.470 0.000 0.884 140 T HN 0.178 nan 8.240 nan 0.000 0.479 141 N N 1.136 119.757 118.700 -0.131 0.000 2.205 141 N HA -0.012 4.728 4.740 0.000 0.000 0.186 141 N C 1.243 176.650 175.510 -0.172 0.000 1.015 141 N CA 0.859 53.795 53.050 -0.189 0.000 0.862 141 N CB -0.630 37.666 38.487 -0.319 0.000 0.986 141 N HN 0.422 nan 8.380 nan 0.000 0.429 142 F N -0.289 119.600 119.950 -0.102 0.000 2.307 142 F HA -0.068 4.459 4.527 0.000 0.000 0.301 142 F C 1.321 176.784 175.800 -0.562 0.000 1.076 142 F CA 0.712 58.498 58.000 -0.356 0.000 1.383 142 F CB -0.523 38.157 39.000 -0.535 0.000 1.055 142 F HN -0.012 nan 8.300 nan 0.000 0.526 143 F N -0.786 119.226 119.950 0.104 0.000 2.664 143 F HA 0.234 4.761 4.527 -0.000 0.000 0.303 143 F C 1.113 176.915 175.800 0.003 0.000 1.092 143 F CA -0.605 57.404 58.000 0.016 0.000 1.305 143 F CB -0.445 38.594 39.000 0.065 0.000 1.054 143 F HN -0.390 nan 8.300 nan 0.000 0.565 144 R N 0.218 120.775 120.500 0.094 0.000 2.758 144 R HA 0.021 4.361 4.340 0.000 0.000 0.263 144 R C 1.804 178.129 176.300 0.042 0.000 1.010 144 R CA 0.535 56.665 56.100 0.051 0.000 1.114 144 R CB 0.131 30.430 30.300 -0.001 0.000 0.985 144 R HN 0.366 nan 8.270 nan 0.000 0.439 145 G N 1.476 110.302 108.800 0.042 0.000 2.485 145 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 145 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 145 G C 0.794 175.706 174.900 0.020 0.000 1.115 145 G CA 1.189 46.311 45.100 0.037 0.000 0.751 145 G HN 0.826 nan 8.290 nan 0.000 0.567 146 D N -0.436 119.970 120.400 0.010 0.000 2.367 146 D HA 0.031 4.671 4.640 0.000 0.000 0.207 146 D C 2.165 178.460 176.300 -0.007 0.000 1.034 146 D CA 0.026 54.028 54.000 0.002 0.000 0.861 146 D CB -0.273 40.527 40.800 -0.001 0.000 0.943 146 D HN 0.325 nan 8.370 nan 0.000 0.515 147 R N -0.727 119.764 120.500 -0.015 0.000 2.254 147 R HA 0.222 4.562 4.340 0.000 0.000 0.193 147 R C 0.200 176.472 176.300 -0.047 0.000 0.929 147 R CA 0.135 56.218 56.100 -0.028 0.000 1.038 147 R CB 0.585 30.863 30.300 -0.036 0.000 1.009 147 R HN 0.100 nan 8.270 nan 0.000 0.512 148 C N 2.212 121.485 119.300 -0.045 0.000 3.002 148 C HA 0.367 4.827 4.460 0.000 0.000 0.248 148 C C 1.282 176.261 174.990 -0.020 0.000 1.153 148 C CA -0.864 58.118 59.018 -0.061 0.000 1.502 148 C CB 0.052 27.718 27.740 -0.124 0.000 1.805 148 C HN 0.338 nan 8.230 nan 0.000 0.450 149 R N 1.755 122.252 120.500 -0.004 0.000 2.120 149 R HA -0.077 4.263 4.340 0.000 0.000 0.234 149 R C 2.149 178.460 176.300 0.018 0.000 1.123 149 R CA 1.648 57.754 56.100 0.011 0.000 0.975 149 R CB -0.787 29.521 30.300 0.013 0.000 0.866 149 R HN 0.841 nan 8.270 nan 0.000 0.446 150 S N -0.072 115.645 115.700 0.028 0.000 2.603 150 S HA 0.060 4.530 4.470 0.000 0.000 0.229 150 S C 1.695 176.299 174.600 0.007 0.000 0.972 150 S CA 0.448 58.673 58.200 0.042 0.000 0.935 150 S CB -0.088 63.169 63.200 0.095 0.000 0.769 150 S HN 0.230 nan 8.310 nan 0.000 0.536 151 L N 0.932 122.139 121.223 -0.027 0.000 2.858 151 L HA 0.219 4.559 4.340 0.000 0.000 0.251 151 L C -0.007 176.854 176.870 -0.014 0.000 1.149 151 L CA -0.154 54.648 54.840 -0.062 0.000 0.955 151 L CB 0.214 42.195 42.059 -0.129 0.000 1.289 151 L HN 0.162 nan 8.230 nan 0.000 0.542 152 T N 0.589 115.150 114.554 0.012 0.000 2.908 152 T HA 0.249 4.599 4.350 0.000 0.000 0.301 152 T C 1.235 175.971 174.700 0.059 0.000 1.019 152 T CA 1.048 63.171 62.100 0.038 0.000 1.152 152 T CB 0.889 69.781 68.868 0.040 0.000 0.966 152 T HN 0.556 nan 8.240 nan 0.000 0.540 153 G N 2.889 111.741 108.800 0.088 0.000 2.179 153 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 153 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 153 G C 0.031 175.030 174.900 0.166 0.000 0.977 153 G CA 0.115 45.303 45.100 0.146 0.000 0.641 153 G HN 0.667 nan 8.290 nan 0.000 0.533 154 K N 1.396 121.815 120.400 0.032 0.000 2.203 154 K HA 0.523 4.843 4.320 0.000 0.000 0.251 154 K C -2.480 173.964 176.600 -0.259 0.000 0.944 154 K CA -2.063 54.154 56.287 -0.118 0.000 0.829 154 K CB 2.360 34.790 32.500 -0.116 0.000 1.125 154 K HN 0.020 nan 8.250 nan 0.000 0.430 155 P HA 0.041 nan 4.420 nan 0.000 0.271 155 P C -1.299 175.898 177.300 -0.172 0.000 1.220 155 P CA -0.052 62.764 63.100 -0.475 0.000 0.768 155 P CB 0.532 31.814 31.700 -0.696 0.000 0.848 156 K N 3.775 124.141 120.400 -0.056 0.000 2.449 156 K HA 0.448 4.768 4.320 0.000 0.000 0.257 156 K C -0.348 176.241 176.600 -0.020 0.000 0.989 156 K CA -0.531 55.766 56.287 0.016 0.000 0.916 156 K CB 1.134 33.747 32.500 0.188 0.000 1.136 156 K HN 0.429 nan 8.250 nan 0.000 0.439 157 L N 3.741 124.803 121.223 -0.270 0.000 2.282 157 L HA 0.529 4.869 4.340 0.000 0.000 0.288 157 L C -0.727 175.805 176.870 -0.563 0.000 1.033 157 L CA -0.796 53.886 54.840 -0.263 0.000 0.807 157 L CB 0.429 42.339 42.059 -0.249 0.000 1.209 157 L HN 0.409 nan 8.230 nan 0.000 0.423 158 F N 3.752 123.617 119.950 -0.141 0.000 2.445 158 F HA 0.505 5.033 4.527 0.000 0.000 0.348 158 F C 0.108 175.846 175.800 -0.103 0.000 1.125 158 F CA -0.400 57.516 58.000 -0.139 0.000 0.983 158 F CB 1.486 40.438 39.000 -0.079 0.000 1.198 158 F HN 0.256 nan 8.300 nan 0.000 0.436 159 I N 5.412 125.960 120.570 -0.037 0.000 2.312 159 I HA 0.389 4.559 4.170 0.000 0.000 0.290 159 I C -0.537 175.589 176.117 0.015 0.000 1.008 159 I CA -0.350 60.940 61.300 -0.018 0.000 1.226 159 I CB 1.034 38.993 38.000 -0.068 0.000 1.371 159 I HN 0.420 nan 8.210 nan 0.000 0.468 160 I N 6.172 126.767 120.570 0.041 0.000 2.411 160 I HA 0.229 4.399 4.170 0.000 0.000 0.284 160 I C -0.400 175.742 176.117 0.041 0.000 1.012 160 I CA -0.709 60.620 61.300 0.047 0.000 1.119 160 I CB 1.653 39.689 38.000 0.059 0.000 1.261 160 I HN 0.474 nan 8.210 nan 0.000 0.448 161 Q N 6.529 126.353 119.800 0.040 0.000 2.430 161 Q HA 0.798 5.138 4.340 0.000 0.000 0.245 161 Q C -1.189 174.845 176.000 0.058 0.000 1.021 161 Q CA -0.354 55.474 55.803 0.041 0.000 0.867 161 Q CB 1.257 30.014 28.738 0.031 0.000 1.210 161 Q HN 0.789 nan 8.270 nan 0.000 0.487 162 A N 2.211 125.070 122.820 0.066 0.000 2.569 162 A HA 0.494 4.814 4.320 0.000 0.000 0.292 162 A C -0.846 176.790 177.584 0.087 0.000 1.032 162 A CA -0.751 51.343 52.037 0.095 0.000 0.669 162 A CB 0.344 19.414 19.000 0.118 0.000 1.290 162 A HN 0.662 nan 8.150 nan 0.000 0.422 163 C N 0.189 119.553 119.300 0.107 0.000 2.700 163 C HA 0.464 4.924 4.460 0.000 0.000 0.397 163 C C 1.600 176.634 174.990 0.073 0.000 1.301 163 C CA 0.073 59.140 59.018 0.082 0.000 2.219 163 C CB -0.099 27.689 27.740 0.081 0.000 2.699 163 C HN 0.811 nan 8.230 nan 0.000 0.669 164 R N 0.741 121.271 120.500 0.051 0.000 2.590 164 R HA 0.409 4.749 4.340 0.000 0.000 0.410 164 R C 0.414 176.732 176.300 0.031 0.000 1.010 164 R CA 0.336 56.459 56.100 0.038 0.000 1.155 164 R CB 0.646 30.962 30.300 0.027 0.000 1.455 164 R HN 1.008 nan 8.270 nan 0.000 0.567 165 G N -0.113 108.708 108.800 0.036 0.000 2.351 165 G HA2 -0.085 3.875 3.960 0.000 0.000 0.279 165 G HA3 -0.085 3.875 3.960 0.000 0.000 0.279 165 G C -0.161 174.751 174.900 0.021 0.000 1.297 165 G CA -0.123 44.993 45.100 0.026 0.000 0.886 165 G HN -0.032 nan 8.290 nan 0.000 0.493 166 T N -1.716 112.845 114.554 0.012 0.000 3.252 166 T HA 0.478 4.828 4.350 0.000 0.000 0.286 166 T C 0.174 174.877 174.700 0.004 0.000 1.013 166 T CA 0.146 62.249 62.100 0.005 0.000 0.914 166 T CB 0.285 69.153 68.868 -0.001 0.000 1.131 166 T HN 0.483 nan 8.240 nan 0.000 0.529 167 E N 1.209 121.413 120.200 0.007 0.000 2.313 167 E HA 0.573 4.923 4.350 0.000 0.000 0.272 167 E C -0.793 175.810 176.600 0.006 0.000 1.038 167 E CA -0.593 55.810 56.400 0.005 0.000 0.863 167 E CB 1.401 31.105 29.700 0.006 0.000 1.060 167 E HN 0.354 nan 8.360 nan 0.000 0.402 168 L N 1.719 122.945 121.223 0.004 0.000 2.346 168 L HA 0.303 4.643 4.340 0.000 0.000 0.274 168 L C -0.338 176.535 176.870 0.005 0.000 1.007 168 L CA -0.828 54.015 54.840 0.005 0.000 0.818 168 L CB 1.749 43.809 42.059 0.003 0.000 1.284 168 L HN 0.451 nan 8.230 nan 0.000 0.424 169 D N 1.512 121.915 120.400 0.006 0.000 2.359 169 D HA 0.114 4.754 4.640 0.000 0.000 0.230 169 D C 0.868 177.170 176.300 0.005 0.000 1.118 169 D CA -0.454 53.549 54.000 0.006 0.000 0.844 169 D CB 1.580 42.385 40.800 0.007 0.000 1.059 169 D HN 0.738 nan 8.370 nan 0.000 0.493 170 C N 2.684 121.986 119.300 0.004 0.000 2.456 170 C HA 0.428 4.888 4.460 0.000 0.000 0.279 170 C C 1.337 176.329 174.990 0.003 0.000 1.427 170 C CA 0.225 59.245 59.018 0.003 0.000 1.778 170 C CB -1.373 26.368 27.740 0.002 0.000 1.842 170 C HN 0.756 nan 8.230 nan 0.000 0.531 171 G N 0.541 109.343 108.800 0.004 0.000 2.888 171 G HA2 -0.134 3.826 3.960 0.000 0.000 0.441 171 G HA3 -0.134 3.826 3.960 0.000 0.000 0.441 171 G C -0.919 173.983 174.900 0.003 0.000 1.461 171 G CA 0.038 45.141 45.100 0.004 0.000 0.897 171 G HN 1.366 nan 8.290 nan 0.000 0.547 172 I N -0.664 119.908 120.570 0.003 0.000 2.607 172 I HA 0.575 4.745 4.170 0.000 0.000 0.290 172 I C -0.099 176.019 176.117 0.002 0.000 1.129 172 I CA -0.945 60.356 61.300 0.003 0.000 1.042 172 I CB 1.825 39.826 38.000 0.003 0.000 1.242 172 I HN 0.813 nan 8.210 nan 0.000 0.421 173 E N 4.631 124.832 120.200 0.002 0.000 2.414 173 E HA 0.262 4.612 4.350 0.000 0.000 0.263 173 E C -0.544 176.057 176.600 0.002 0.000 1.000 173 E CA 0.286 56.687 56.400 0.002 0.000 0.914 173 E CB 0.769 30.470 29.700 0.002 0.000 0.948 173 E HN 0.633 nan 8.360 nan 0.000 0.444 174 T N 0.430 114.985 114.554 0.002 0.000 2.883 174 T HA 0.890 5.240 4.350 0.000 0.000 0.284 174 T C -0.132 174.569 174.700 0.002 0.000 1.041 174 T CA -0.122 61.979 62.100 0.002 0.000 1.007 174 T CB 1.592 70.462 68.868 0.002 0.000 1.220 174 T HN 0.501 nan 8.240 nan 0.000 0.552 175 D N 0.000 120.401 120.400 0.002 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