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 2r8b_1_B DATA FIRST_RESID 43 DATA SEQUENCE PXTKDSYFHK SRAGVAGAPL FVLLHGTGGD ENQFFDFGAR LLPQATILSP DATA SEQUENCE VGDVSEHGAA RFFRRTGEGV YDXVDLERAT GKXADFIKAN REHYQAGPVI DATA SEQUENCE GLGFSNGANI LANVLIEQPE LFDAAVLXHP LIPFEPKISP AKPTRRVLIT DATA SEQUENCE AGERDPICPV QLTKALEESL KAQGGTVETV WHPGGHEIRS GEIDAVRGFL DATA SEQUENCE AAYG 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.323 177.300 0.039 0.000 1.155 43 P CA 0.000 63.122 63.100 0.037 0.000 0.800 43 P CB 0.000 31.723 31.700 0.038 0.000 0.726 46 K N 1.142 121.562 120.400 0.034 0.000 2.305 46 K HA 0.260 4.581 4.320 0.000 0.000 0.199 46 K C 0.819 177.523 176.600 0.173 0.000 1.047 46 K CA 1.285 57.560 56.287 -0.019 0.000 0.976 46 K CB 0.043 32.441 32.500 -0.170 0.000 0.765 46 K HN 0.235 nan 8.250 nan 0.000 0.474 47 D N 1.010 121.552 120.400 0.236 0.000 2.336 47 D HA 0.024 4.664 4.640 0.000 0.000 0.228 47 D C 0.971 177.472 176.300 0.334 0.000 1.120 47 D CA 0.128 54.357 54.000 0.381 0.000 0.839 47 D CB 0.505 41.440 40.800 0.224 0.000 0.932 47 D HN 0.193 nan 8.370 nan 0.000 0.509 48 S N -0.027 115.872 115.700 0.333 0.000 2.390 48 S HA -0.224 4.246 4.470 0.000 0.000 0.234 48 S C 0.497 175.059 174.600 -0.065 0.000 1.063 48 S CA 1.442 59.725 58.200 0.139 0.000 1.108 48 S CB -0.071 63.285 63.200 0.260 0.000 0.975 48 S HN 0.279 nan 8.310 nan 0.000 0.442 49 Y N -0.655 119.636 120.300 -0.015 0.000 2.457 49 Y HA 0.511 5.061 4.550 0.000 0.000 0.333 49 Y C -0.113 175.939 175.900 0.252 0.000 1.119 49 Y CA -1.341 56.724 58.100 -0.057 0.000 1.143 49 Y CB 0.578 38.769 38.460 -0.448 0.000 1.230 49 Y HN 0.170 nan 8.280 nan 0.000 0.469 50 F N 5.520 125.644 119.950 0.290 0.000 2.578 50 F HA 0.144 4.671 4.527 0.000 0.000 0.376 50 F C 0.214 176.208 175.800 0.323 0.000 1.085 50 F CA 0.162 58.308 58.000 0.244 0.000 1.260 50 F CB -0.037 39.032 39.000 0.115 0.000 1.095 50 F HN 0.510 nan 8.300 nan 0.000 0.573 51 H N 3.954 122.732 119.070 -0.488 0.000 3.037 51 H HA 0.411 4.967 4.556 0.000 0.000 0.355 51 H C -1.476 173.652 175.328 -0.333 0.000 1.263 51 H CA -1.308 54.635 56.048 -0.174 0.000 1.129 51 H CB 1.029 30.905 29.762 0.191 0.000 1.861 51 H HN 0.494 nan 8.280 nan 0.000 0.546 52 K N 0.657 120.954 120.400 -0.171 0.000 2.107 52 K HA 0.458 4.778 4.320 0.000 0.000 0.251 52 K C -0.484 176.064 176.600 -0.087 0.000 1.012 52 K CA -0.677 55.373 56.287 -0.394 0.000 0.920 52 K CB 1.267 33.283 32.500 -0.806 0.000 1.033 52 K HN 0.527 nan 8.250 nan 0.000 0.478 53 S N 0.808 116.434 115.700 -0.123 0.000 2.652 53 S HA 0.253 4.723 4.470 0.000 0.000 0.273 53 S C -1.666 173.102 174.600 0.279 0.000 1.172 53 S CA -0.740 57.575 58.200 0.191 0.000 1.009 53 S CB 0.808 64.081 63.200 0.122 0.000 1.094 53 S HN 0.591 nan 8.310 nan 0.000 0.471 54 R N 3.350 124.052 120.500 0.336 0.000 2.409 54 R HA 0.717 5.057 4.340 0.000 0.000 0.313 54 R C -0.388 175.859 176.300 -0.088 0.000 0.953 54 R CA -0.511 55.692 56.100 0.172 0.000 0.849 54 R CB 1.181 31.565 30.300 0.140 0.000 1.171 54 R HN 0.656 nan 8.270 nan 0.000 0.458 55 A N 3.209 125.960 122.820 -0.114 0.000 2.491 55 A HA 0.419 4.739 4.320 0.000 0.000 0.261 55 A C 0.356 177.850 177.584 -0.150 0.000 1.101 55 A CA 0.241 52.126 52.037 -0.253 0.000 0.772 55 A CB 0.444 19.450 19.000 0.010 0.000 1.043 55 A HN 0.876 nan 8.150 nan 0.000 0.501 56 G N 0.728 109.413 108.800 -0.191 0.000 2.531 56 G HA2 0.488 4.448 3.960 0.000 0.000 0.313 56 G HA3 0.488 4.448 3.960 0.000 0.000 0.313 56 G C -0.141 174.736 174.900 -0.037 0.000 1.238 56 G CA -0.672 44.377 45.100 -0.086 0.000 0.994 56 G HN 0.789 nan 8.290 nan 0.000 0.493 57 V N 0.876 120.777 119.914 -0.023 0.000 2.694 57 V HA 0.299 4.419 4.120 0.000 0.000 0.306 57 V C 1.289 177.382 176.094 -0.002 0.000 1.054 57 V CA -0.008 62.287 62.300 -0.009 0.000 1.161 57 V CB 0.444 32.260 31.823 -0.011 0.000 0.916 57 V HN 0.956 nan 8.190 nan 0.000 0.490 58 A N 4.506 127.329 122.820 0.004 0.000 2.545 58 A HA 0.471 4.791 4.320 0.000 0.000 0.253 58 A C 1.551 179.135 177.584 -0.000 0.000 1.074 58 A CA 0.667 52.708 52.037 0.006 0.000 0.760 58 A CB -0.662 18.339 19.000 0.002 0.000 1.005 58 A HN 2.117 nan 8.150 nan 0.000 0.506 59 G N 1.213 110.013 108.800 0.000 0.000 2.284 59 G HA2 0.157 4.117 3.960 0.000 0.000 0.216 59 G HA3 0.157 4.117 3.960 0.000 0.000 0.216 59 G C 0.723 175.621 174.900 -0.005 0.000 1.009 59 G CA 0.364 45.462 45.100 -0.004 0.000 0.625 59 G HN 2.175 nan 8.290 nan 0.000 0.501 60 A N 1.616 124.433 122.820 -0.006 0.000 2.346 60 A HA 0.682 5.002 4.320 0.000 0.000 0.252 60 A C -1.496 176.082 177.584 -0.010 0.000 1.089 60 A CA -0.287 51.744 52.037 -0.009 0.000 0.797 60 A CB -0.033 18.959 19.000 -0.014 0.000 1.047 60 A HN 0.255 nan 8.150 nan 0.000 0.494 61 P HA 0.194 nan 4.420 nan 0.000 0.269 61 P C -0.718 176.576 177.300 -0.010 0.000 1.217 61 P CA -0.088 62.992 63.100 -0.033 0.000 0.783 61 P CB 0.317 31.963 31.700 -0.090 0.000 0.898 62 L N 3.125 124.344 121.223 -0.005 0.000 2.272 62 L HA 0.518 4.858 4.340 0.000 0.000 0.289 62 L C -1.200 175.750 176.870 0.132 0.000 1.032 62 L CA -0.300 54.562 54.840 0.036 0.000 0.810 62 L CB -0.066 41.992 42.059 -0.001 0.000 1.205 62 L HN 0.128 nan 8.230 nan 0.000 0.422 63 F N 6.678 126.612 119.950 -0.025 0.000 2.366 63 F HA 0.443 4.970 4.527 0.000 0.000 0.366 63 F C -0.886 174.950 175.800 0.060 0.000 1.096 63 F CA -1.135 56.869 58.000 0.006 0.000 1.060 63 F CB 1.438 40.422 39.000 -0.026 0.000 1.282 63 F HN 0.227 nan 8.300 nan 0.000 0.450 64 V N 8.075 128.179 119.914 0.316 0.000 2.394 64 V HA 0.656 4.776 4.120 0.000 0.000 0.282 64 V C -1.343 174.755 176.094 0.006 0.000 1.031 64 V CA -0.399 61.986 62.300 0.142 0.000 0.881 64 V CB 1.356 33.310 31.823 0.219 0.000 0.982 64 V HN 0.574 nan 8.190 nan 0.000 0.451 65 L N 7.166 128.329 121.223 -0.099 0.000 2.365 65 L HA 0.649 4.989 4.340 0.000 0.000 0.273 65 L C -0.665 176.156 176.870 -0.080 0.000 1.000 65 L CA -0.314 54.427 54.840 -0.165 0.000 0.819 65 L CB 1.936 43.881 42.059 -0.190 0.000 1.284 65 L HN 0.501 nan 8.230 nan 0.000 0.418 66 L N 2.503 123.599 121.223 -0.211 0.000 2.372 66 L HA 0.465 4.805 4.340 0.000 0.000 0.273 66 L C -0.274 176.554 176.870 -0.070 0.000 0.989 66 L CA -0.933 53.764 54.840 -0.238 0.000 0.841 66 L CB 1.277 42.978 42.059 -0.598 0.000 1.225 66 L HN 0.720 nan 8.230 nan 0.000 0.414 67 H N 1.064 120.365 119.070 0.384 0.000 2.801 67 H HA 0.490 5.046 4.556 0.000 0.000 0.377 67 H C 0.538 176.134 175.328 0.446 0.000 1.304 67 H CA -0.095 56.248 56.048 0.492 0.000 1.451 67 H CB 0.402 30.439 29.762 0.457 0.000 1.474 67 H HN 0.549 nan 8.280 nan 0.000 0.620 68 G N -0.567 108.642 108.800 0.681 0.000 2.557 68 G HA2 0.328 4.288 3.960 0.000 0.000 0.292 68 G HA3 0.328 4.288 3.960 0.000 0.000 0.292 68 G C -0.534 174.621 174.900 0.425 0.000 1.237 68 G CA -0.540 44.838 45.100 0.463 0.000 0.978 68 G HN 0.840 nan 8.290 nan 0.000 0.498 69 T N -0.193 114.489 114.554 0.213 0.000 2.933 69 T HA 0.337 4.687 4.350 0.000 0.000 0.306 69 T C 1.675 176.473 174.700 0.163 0.000 1.045 69 T CA 1.453 63.637 62.100 0.139 0.000 1.143 69 T CB 0.665 69.560 68.868 0.046 0.000 1.003 69 T HN 1.877 nan 8.240 nan 0.000 0.540 70 G N 1.963 110.820 108.800 0.094 0.000 2.320 70 G HA2 -0.211 3.749 3.960 0.000 0.000 0.242 70 G HA3 -0.211 3.749 3.960 0.000 0.000 0.242 70 G C 0.662 175.557 174.900 -0.008 0.000 1.033 70 G CA 0.292 45.415 45.100 0.038 0.000 0.620 70 G HN 1.159 nan 8.290 nan 0.000 0.517 71 G N 0.310 109.133 108.800 0.040 0.000 2.525 71 G HA2 0.552 4.512 3.960 0.000 0.000 0.276 71 G HA3 0.552 4.512 3.960 0.000 0.000 0.276 71 G C 0.072 174.655 174.900 -0.527 0.000 1.388 71 G CA 1.158 46.203 45.100 -0.091 0.000 1.050 71 G HN 1.249 nan 8.290 nan 0.000 0.520 72 D N -3.886 116.208 120.400 -0.510 0.000 2.921 72 D HA 0.198 4.838 4.640 0.000 0.000 0.329 72 D C 0.531 176.777 176.300 -0.089 0.000 1.293 72 D CA -0.460 53.228 54.000 -0.519 0.000 0.964 72 D CB -0.073 40.600 40.800 -0.211 0.000 1.435 72 D HN 0.324 nan 8.370 nan 0.000 0.548 73 E N -0.499 119.740 120.200 0.065 0.000 2.482 73 E HA 0.102 4.452 4.350 0.000 0.000 0.196 73 E C 0.803 177.488 176.600 0.143 0.000 1.047 73 E CA 0.751 57.266 56.400 0.192 0.000 0.869 73 E CB -0.534 29.273 29.700 0.178 0.000 0.836 73 E HN 0.429 nan 8.360 nan 0.000 0.520 74 N N 0.074 118.826 118.700 0.087 0.000 2.405 74 N HA -0.006 4.734 4.740 0.000 0.000 0.175 74 N C 1.473 177.041 175.510 0.096 0.000 1.051 74 N CA 0.072 53.176 53.050 0.089 0.000 0.899 74 N CB 0.175 38.682 38.487 0.034 0.000 1.000 74 N HN 0.105 nan 8.380 nan 0.000 0.451 75 Q N -0.161 119.680 119.800 0.068 0.000 2.014 75 Q HA -0.162 4.178 4.340 0.000 0.000 0.207 75 Q C 0.633 176.533 176.000 -0.168 0.000 0.993 75 Q CA 1.596 57.343 55.803 -0.093 0.000 0.850 75 Q CB -0.095 28.626 28.738 -0.029 0.000 0.916 75 Q HN 0.435 nan 8.270 nan 0.000 0.417 76 F N -1.631 118.427 119.950 0.180 0.000 2.695 76 F HA 0.068 4.595 4.527 0.000 0.000 0.303 76 F C 1.410 177.350 175.800 0.234 0.000 1.091 76 F CA -0.441 57.688 58.000 0.215 0.000 1.300 76 F CB 0.126 39.244 39.000 0.197 0.000 1.071 76 F HN 0.036 nan 8.300 nan 0.000 0.578 77 F N 1.673 121.741 119.950 0.196 0.000 2.014 77 F HA -0.230 4.297 4.527 0.000 0.000 0.295 77 F C 2.052 177.905 175.800 0.087 0.000 1.145 77 F CA 2.040 60.105 58.000 0.108 0.000 1.178 77 F CB -0.616 38.435 39.000 0.085 0.000 0.972 77 F HN -0.129 nan 8.300 nan 0.000 0.476 78 D N -0.297 120.180 120.400 0.128 0.000 2.133 78 D HA -0.256 4.384 4.640 0.000 0.000 0.195 78 D C 2.063 178.383 176.300 0.034 0.000 0.997 78 D CA 1.745 55.748 54.000 0.006 0.000 0.840 78 D CB -0.615 40.245 40.800 0.100 0.000 0.947 78 D HN 0.309 nan 8.370 nan 0.000 0.452 79 F N 1.080 121.019 119.950 -0.018 0.000 2.065 79 F HA -0.128 4.399 4.527 0.000 0.000 0.298 79 F C 2.265 178.091 175.800 0.043 0.000 1.112 79 F CA 2.076 60.088 58.000 0.019 0.000 1.212 79 F CB -0.809 38.226 39.000 0.058 0.000 0.975 79 F HN -0.013 nan 8.300 nan 0.000 0.476 80 G N -0.489 108.214 108.800 -0.162 0.000 2.421 80 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 80 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 80 G C 1.866 176.669 174.900 -0.162 0.000 1.171 80 G CA 1.041 45.976 45.100 -0.274 0.000 0.775 80 G HN 0.670 nan 8.290 nan 0.000 0.543 81 A N 1.651 124.307 122.820 -0.273 0.000 1.892 81 A HA -0.153 4.167 4.320 0.000 0.000 0.218 81 A C 2.323 179.824 177.584 -0.139 0.000 1.188 81 A CA 2.131 54.013 52.037 -0.260 0.000 0.631 81 A CB -0.441 18.285 19.000 -0.456 0.000 0.822 81 A HN 0.542 nan 8.150 nan 0.000 0.447 82 R N -1.276 119.147 120.500 -0.129 0.000 2.313 82 R HA 0.206 4.546 4.340 0.000 0.000 0.199 82 R C 1.248 177.493 176.300 -0.091 0.000 0.958 82 R CA 0.541 56.591 56.100 -0.084 0.000 1.047 82 R CB -0.201 30.069 30.300 -0.049 0.000 0.955 82 R HN 0.339 nan 8.270 nan 0.000 0.481 83 L N 0.248 121.400 121.223 -0.117 0.000 2.298 83 L HA 0.333 4.674 4.340 0.000 0.000 0.209 83 L C 0.440 177.290 176.870 -0.034 0.000 1.084 83 L CA 1.033 55.814 54.840 -0.098 0.000 0.816 83 L CB 0.270 42.234 42.059 -0.158 0.000 0.967 83 L HN 0.211 nan 8.230 nan 0.000 0.460 84 L N 0.417 121.645 121.223 0.008 0.000 2.470 84 L HA 0.280 4.620 4.340 0.000 0.000 0.253 84 L C -1.727 175.138 176.870 -0.009 0.000 1.163 84 L CA -1.029 53.806 54.840 -0.010 0.000 0.932 84 L CB 1.451 43.490 42.059 -0.034 0.000 1.213 84 L HN -0.090 nan 8.230 nan 0.000 0.485 85 P HA -0.110 nan 4.420 nan 0.000 0.231 85 P C 0.718 177.998 177.300 -0.032 0.000 1.158 85 P CA 1.075 64.154 63.100 -0.034 0.000 0.763 85 P CB 0.239 31.921 31.700 -0.030 0.000 0.805 86 Q N -2.139 117.646 119.800 -0.026 0.000 2.211 86 Q HA 0.277 4.617 4.340 0.000 0.000 0.242 86 Q C 0.726 176.711 176.000 -0.025 0.000 0.825 86 Q CA -0.185 55.603 55.803 -0.025 0.000 0.951 86 Q CB 0.537 29.262 28.738 -0.022 0.000 1.130 86 Q HN 0.091 nan 8.270 nan 0.000 0.496 87 A N 1.614 124.426 122.820 -0.013 0.000 2.425 87 A HA 0.242 4.562 4.320 0.000 0.000 0.242 87 A C 0.243 177.811 177.584 -0.026 0.000 1.077 87 A CA 0.116 52.153 52.037 0.000 0.000 0.781 87 A CB 0.240 19.273 19.000 0.055 0.000 1.020 87 A HN 0.046 nan 8.150 nan 0.000 0.494 88 T N 3.157 117.676 114.554 -0.059 0.000 2.853 88 T HA 0.302 4.652 4.350 0.000 0.000 0.298 88 T C 0.179 174.844 174.700 -0.057 0.000 0.978 88 T CA 0.469 62.472 62.100 -0.161 0.000 1.152 88 T CB -0.248 68.457 68.868 -0.271 0.000 0.914 88 T HN 0.329 nan 8.240 nan 0.000 0.539 89 I N 4.535 125.074 120.570 -0.052 0.000 2.339 89 I HA 0.370 4.540 4.170 0.000 0.000 0.290 89 I C -0.394 175.819 176.117 0.160 0.000 0.994 89 I CA -0.816 60.502 61.300 0.030 0.000 1.191 89 I CB 1.265 39.199 38.000 -0.110 0.000 1.343 89 I HN 0.386 nan 8.210 nan 0.000 0.458 90 L N 5.483 126.801 121.223 0.159 0.000 2.349 90 L HA 0.448 4.788 4.340 0.000 0.000 0.278 90 L C -0.027 177.011 176.870 0.280 0.000 0.996 90 L CA -0.049 54.939 54.840 0.247 0.000 0.825 90 L CB 1.661 43.813 42.059 0.156 0.000 1.243 90 L HN 0.628 nan 8.230 nan 0.000 0.412 91 S N 6.529 122.443 115.700 0.357 0.000 2.652 91 S HA 0.683 5.153 4.470 0.000 0.000 0.252 91 S C -2.893 171.899 174.600 0.319 0.000 1.219 91 S CA -1.017 57.374 58.200 0.318 0.000 1.151 91 S CB 1.012 64.443 63.200 0.386 0.000 1.080 91 S HN 0.350 nan 8.310 nan 0.000 0.481 92 P HA 0.413 nan 4.420 nan 0.000 0.285 92 P C -0.458 177.074 177.300 0.386 0.000 1.269 92 P CA -0.624 62.643 63.100 0.279 0.000 0.844 92 P CB 1.131 32.796 31.700 -0.059 0.000 1.094 93 V N -0.035 120.076 119.914 0.329 0.000 2.649 93 V HA 0.544 4.664 4.120 0.000 0.000 0.292 93 V C 1.283 177.404 176.094 0.044 0.000 1.055 93 V CA -0.527 61.932 62.300 0.265 0.000 1.023 93 V CB -0.027 31.884 31.823 0.146 0.000 0.992 93 V HN 0.739 nan 8.190 nan 0.000 0.480 94 G N 2.101 110.651 108.800 -0.418 0.000 2.594 94 G HA2 0.269 4.229 3.960 0.000 0.000 0.243 94 G HA3 0.269 4.229 3.960 0.000 0.000 0.243 94 G C 0.356 175.172 174.900 -0.139 0.000 1.229 94 G CA 0.197 44.826 45.100 -0.785 0.000 0.843 94 G HN 1.015 nan 8.290 nan 0.000 0.578 95 D N -0.841 119.583 120.400 0.041 0.000 2.328 95 D HA 0.032 4.672 4.640 0.000 0.000 0.221 95 D C 0.545 176.850 176.300 0.008 0.000 1.072 95 D CA -0.178 53.860 54.000 0.062 0.000 0.850 95 D CB 0.220 41.072 40.800 0.086 0.000 0.922 95 D HN 0.117 nan 8.370 nan 0.000 0.516 96 V N 0.219 120.113 119.914 -0.032 0.000 2.581 96 V HA 0.496 4.616 4.120 0.000 0.000 0.303 96 V C -0.124 175.936 176.094 -0.056 0.000 1.041 96 V CA -0.928 61.350 62.300 -0.036 0.000 0.907 96 V CB 1.826 33.627 31.823 -0.037 0.000 0.994 96 V HN 0.152 nan 8.190 nan 0.000 0.442 97 S N 3.418 119.095 115.700 -0.038 0.000 2.259 97 S HA 0.270 4.740 4.470 0.000 0.000 0.181 97 S C -0.168 174.424 174.600 -0.014 0.000 1.589 97 S CA -0.735 57.447 58.200 -0.030 0.000 1.234 97 S CB 0.073 63.259 63.200 -0.024 0.000 1.119 97 S HN 0.918 nan 8.310 nan 0.000 0.458 98 E N 2.777 122.968 120.200 -0.016 0.000 2.180 98 E HA 0.161 4.511 4.350 0.000 0.000 0.283 98 E C -0.294 176.349 176.600 0.073 0.000 1.061 98 E CA -0.454 55.950 56.400 0.006 0.000 0.861 98 E CB -0.036 29.657 29.700 -0.012 0.000 1.056 98 E HN 0.713 nan 8.360 nan 0.000 0.407 99 H N 2.954 122.008 119.070 -0.026 0.000 1.931 99 H HA -0.298 4.258 4.556 -0.000 0.000 0.301 99 H C 1.365 176.676 175.328 -0.028 0.000 0.787 99 H CA 0.629 56.662 56.048 -0.024 0.000 1.003 99 H CB -0.701 29.050 29.762 -0.018 0.000 1.514 99 H HN 1.090 nan 8.280 nan 0.000 0.265 100 G N 1.883 110.763 108.800 0.132 0.000 2.934 100 G HA2 -0.414 3.546 3.960 0.000 0.000 0.231 100 G HA3 -0.414 3.546 3.960 0.000 0.000 0.231 100 G C 0.557 175.454 174.900 -0.005 0.000 1.235 100 G CA 0.317 45.432 45.100 0.025 0.000 0.812 100 G HN 1.230 nan 8.290 nan 0.000 0.521 101 A N 0.910 123.731 122.820 0.002 0.000 2.450 101 A HA 0.749 5.069 4.320 0.000 0.000 0.255 101 A C 0.720 178.289 177.584 -0.025 0.000 1.096 101 A CA 1.159 53.188 52.037 -0.014 0.000 0.778 101 A CB 0.476 19.476 19.000 -0.000 0.000 1.031 101 A HN 2.128 nan 8.150 nan 0.000 0.494 102 A N 3.566 126.363 122.820 -0.039 0.000 2.331 102 A HA 0.684 5.004 4.320 0.000 0.000 0.283 102 A C 0.529 178.101 177.584 -0.020 0.000 1.142 102 A CA -0.380 51.627 52.037 -0.049 0.000 0.812 102 A CB 0.420 19.368 19.000 -0.088 0.000 1.074 102 A HN 0.909 nan 8.150 nan 0.000 0.497 103 R N 0.651 121.070 120.500 -0.135 0.000 2.836 103 R HA 0.476 4.816 4.340 0.000 0.000 0.269 103 R C -0.745 175.322 176.300 -0.389 0.000 1.010 103 R CA -0.678 55.282 56.100 -0.233 0.000 0.930 103 R CB 1.068 31.229 30.300 -0.233 0.000 1.218 103 R HN 0.650 nan 8.270 nan 0.000 0.473 104 F N 0.512 120.370 119.950 -0.153 0.000 2.743 104 F HA 0.196 4.723 4.527 0.000 0.000 0.297 104 F C 0.326 176.223 175.800 0.162 0.000 1.131 104 F CA 0.279 58.278 58.000 -0.003 0.000 1.426 104 F CB 0.337 39.341 39.000 0.006 0.000 1.116 104 F HN 0.320 nan 8.300 nan 0.000 0.583 105 F N -2.824 117.168 119.950 0.070 0.000 2.703 105 F HA 0.599 5.126 4.527 0.000 0.000 0.308 105 F C -0.587 175.202 175.800 -0.020 0.000 1.126 105 F CA -2.205 55.806 58.000 0.019 0.000 0.959 105 F CB 0.733 39.727 39.000 -0.010 0.000 1.297 105 F HN -0.488 nan 8.300 nan 0.000 0.441 106 R N 1.445 122.026 120.500 0.135 0.000 2.594 106 R HA 0.603 4.944 4.340 0.000 0.000 0.272 106 R C -0.717 175.644 176.300 0.101 0.000 1.074 106 R CA -0.423 55.708 56.100 0.051 0.000 1.105 106 R CB 0.748 31.092 30.300 0.073 0.000 1.008 106 R HN 0.855 nan 8.270 nan 0.000 0.472 107 R N -0.381 120.143 120.500 0.040 0.000 2.686 107 R HA 0.394 4.734 4.340 0.000 0.000 0.283 107 R C -0.618 175.733 176.300 0.085 0.000 0.978 107 R CA -0.996 55.180 56.100 0.126 0.000 0.897 107 R CB 1.108 31.488 30.300 0.133 0.000 1.192 107 R HN 0.654 nan 8.270 nan 0.000 0.457 108 T N -0.941 113.674 114.554 0.101 0.000 2.701 108 T HA 0.159 4.509 4.350 0.000 0.000 0.303 108 T C 1.560 176.288 174.700 0.048 0.000 1.030 108 T CA -0.135 62.003 62.100 0.064 0.000 1.010 108 T CB 0.742 69.648 68.868 0.064 0.000 1.007 108 T HN 0.695 nan 8.240 nan 0.000 0.532 109 G N 0.770 109.589 108.800 0.031 0.000 2.556 109 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 109 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 109 G C 1.241 176.157 174.900 0.027 0.000 1.156 109 G CA 0.804 45.918 45.100 0.023 0.000 0.766 109 G HN 0.868 nan 8.290 nan 0.000 0.583 110 E N 0.786 121.005 120.200 0.031 0.000 2.516 110 E HA 0.123 4.474 4.350 0.000 0.000 0.199 110 E C 1.788 178.410 176.600 0.037 0.000 1.069 110 E CA 0.669 57.086 56.400 0.028 0.000 0.876 110 E CB -0.553 29.161 29.700 0.024 0.000 0.843 110 E HN 0.653 nan 8.360 nan 0.000 0.530 111 G N 1.354 110.186 108.800 0.054 0.000 2.136 111 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 111 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 111 G C 0.272 175.250 174.900 0.130 0.000 0.989 111 G CA 0.368 45.516 45.100 0.079 0.000 0.682 111 G HN 0.382 nan 8.290 nan 0.000 0.522 112 V N 0.659 120.646 119.914 0.122 0.000 2.546 112 V HA 0.608 4.729 4.120 0.000 0.000 0.284 112 V C 0.753 177.028 176.094 0.302 0.000 1.050 112 V CA -1.302 61.084 62.300 0.143 0.000 0.981 112 V CB 0.523 32.388 31.823 0.071 0.000 0.990 112 V HN 0.279 nan 8.190 nan 0.000 0.474 113 Y N 4.651 125.047 120.300 0.161 0.000 2.632 113 Y HA 0.060 4.610 4.550 0.000 0.000 0.329 113 Y C 1.048 177.050 175.900 0.170 0.000 1.174 113 Y CA -0.295 57.951 58.100 0.243 0.000 1.469 113 Y CB 0.518 39.150 38.460 0.286 0.000 1.242 113 Y HN 0.788 nan 8.280 nan 0.000 0.540 117 D N 0.569 121.000 120.400 0.052 0.000 2.144 117 D HA -0.108 4.532 4.640 0.000 0.000 0.200 117 D C 2.091 178.437 176.300 0.076 0.000 0.978 117 D CA 1.522 55.571 54.000 0.081 0.000 0.833 117 D CB 0.181 41.055 40.800 0.124 0.000 0.961 117 D HN 0.352 nan 8.370 nan 0.000 0.470 118 L N 0.530 121.758 121.223 0.009 0.000 2.046 118 L HA -0.145 4.195 4.340 0.000 0.000 0.208 118 L C 2.158 178.961 176.870 -0.111 0.000 1.077 118 L CA 1.610 56.344 54.840 -0.176 0.000 0.747 118 L CB -0.396 41.444 42.059 -0.366 0.000 0.896 118 L HN 0.216 nan 8.230 nan 0.000 0.432 119 E N -0.186 119.971 120.200 -0.072 0.000 2.072 119 E HA -0.276 4.074 4.350 0.000 0.000 0.191 119 E C 2.237 178.832 176.600 -0.007 0.000 0.985 119 E CA 0.906 57.276 56.400 -0.049 0.000 0.801 119 E CB -0.003 29.667 29.700 -0.049 0.000 0.750 119 E HN 0.394 nan 8.360 nan 0.000 0.452 120 R N 0.299 120.806 120.500 0.011 0.000 2.080 120 R HA -0.168 4.172 4.340 0.000 0.000 0.236 120 R C 2.140 178.475 176.300 0.058 0.000 1.137 120 R CA 1.596 57.715 56.100 0.031 0.000 0.943 120 R CB -0.286 30.035 30.300 0.036 0.000 0.846 120 R HN 0.111 nan 8.270 nan 0.000 0.431 121 A N -0.320 122.553 122.820 0.088 0.000 2.014 121 A HA -0.059 4.261 4.320 0.000 0.000 0.218 121 A C 2.059 179.733 177.584 0.150 0.000 1.163 121 A CA 1.643 53.780 52.037 0.166 0.000 0.652 121 A CB -0.436 18.714 19.000 0.251 0.000 0.808 121 A HN 0.459 nan 8.150 nan 0.000 0.449 122 T N -0.447 114.148 114.554 0.068 0.000 2.904 122 T HA 0.008 4.358 4.350 0.000 0.000 0.267 122 T C 1.895 176.646 174.700 0.086 0.000 1.059 122 T CA 1.233 63.366 62.100 0.056 0.000 1.137 122 T CB -0.290 68.578 68.868 0.001 0.000 0.879 122 T HN 0.556 nan 8.240 nan 0.000 0.467 123 G N 1.184 110.029 108.800 0.074 0.000 2.403 123 G HA2 -0.022 3.938 3.960 0.000 0.000 0.216 123 G HA3 -0.022 3.938 3.960 0.000 0.000 0.216 123 G C 0.833 175.796 174.900 0.104 0.000 1.154 123 G CA 0.152 45.296 45.100 0.073 0.000 0.784 123 G HN 0.359 nan 8.290 nan 0.000 0.538 127 D N -0.209 120.286 120.400 0.159 0.000 2.103 127 D HA 0.009 4.649 4.640 0.000 0.000 0.199 127 D C 1.592 177.984 176.300 0.154 0.000 0.978 127 D CA 1.596 55.672 54.000 0.126 0.000 0.829 127 D CB -0.372 40.496 40.800 0.113 0.000 0.981 127 D HN 0.389 nan 8.370 nan 0.000 0.464 128 F N 1.634 121.640 119.950 0.093 0.000 2.065 128 F HA -0.208 4.320 4.527 0.000 0.000 0.298 128 F C 2.136 177.972 175.800 0.060 0.000 1.112 128 F CA 1.406 59.471 58.000 0.108 0.000 1.212 128 F CB -0.459 38.704 39.000 0.272 0.000 0.975 128 F HN -0.125 nan 8.300 nan 0.000 0.476 129 I N 0.453 121.068 120.570 0.074 0.000 2.142 129 I HA -0.336 3.834 4.170 0.000 0.000 0.240 129 I C 2.470 178.518 176.117 -0.114 0.000 1.078 129 I CA 1.679 62.929 61.300 -0.083 0.000 1.343 129 I CB -0.586 37.423 38.000 0.016 0.000 1.046 129 I HN 0.110 nan 8.210 nan 0.000 0.405 130 K N 0.805 121.172 120.400 -0.055 0.000 2.063 130 K HA -0.174 4.146 4.320 0.000 0.000 0.208 130 K C 2.250 178.813 176.600 -0.062 0.000 1.048 130 K CA 1.601 57.854 56.287 -0.056 0.000 0.928 130 K CB -0.325 32.160 32.500 -0.025 0.000 0.713 130 K HN 0.345 nan 8.250 nan 0.000 0.442 131 A N 2.000 124.779 122.820 -0.068 0.000 1.933 131 A HA -0.171 4.149 4.320 0.000 0.000 0.218 131 A C 1.874 179.395 177.584 -0.106 0.000 1.175 131 A CA 1.462 53.454 52.037 -0.075 0.000 0.628 131 A CB -0.338 18.625 19.000 -0.061 0.000 0.814 131 A HN 0.259 nan 8.150 nan 0.000 0.444 132 N N -0.674 117.921 118.700 -0.175 0.000 2.207 132 N HA -0.125 4.615 4.740 0.000 0.000 0.182 132 N C 1.908 177.436 175.510 0.030 0.000 1.020 132 N CA 1.244 54.228 53.050 -0.110 0.000 0.858 132 N CB -0.347 38.019 38.487 -0.203 0.000 0.991 132 N HN 0.600 nan 8.380 nan 0.000 0.427 133 R N 1.726 122.218 120.500 -0.014 0.000 2.133 133 R HA -0.196 4.144 4.340 0.000 0.000 0.245 133 R C 2.035 178.341 176.300 0.010 0.000 1.137 133 R CA 1.738 57.840 56.100 0.004 0.000 0.947 133 R CB -0.240 30.030 30.300 -0.050 0.000 0.865 133 R HN 0.167 nan 8.270 nan 0.000 0.437 134 E N -0.151 120.040 120.200 -0.016 0.000 2.031 134 E HA -0.262 4.088 4.350 0.000 0.000 0.193 134 E C 1.920 178.503 176.600 -0.027 0.000 0.994 134 E CA 1.758 58.148 56.400 -0.018 0.000 0.800 134 E CB -0.502 29.186 29.700 -0.019 0.000 0.752 134 E HN 0.617 nan 8.360 nan 0.000 0.447 135 H N -0.903 118.064 119.070 -0.173 0.000 2.319 135 H HA -0.176 4.380 4.556 0.000 0.000 0.299 135 H C 1.539 176.674 175.328 -0.321 0.000 1.092 135 H CA 1.897 57.765 56.048 -0.300 0.000 1.302 135 H CB -0.151 29.325 29.762 -0.478 0.000 1.373 135 H HN 0.261 nan 8.280 nan 0.000 0.497 136 Y N 0.881 121.085 120.300 -0.160 0.000 2.546 136 Y HA -0.006 4.544 4.550 0.000 0.000 0.287 136 Y C 0.812 176.644 175.900 -0.113 0.000 1.158 136 Y CA 0.314 58.306 58.100 -0.181 0.000 1.307 136 Y CB 0.261 38.677 38.460 -0.073 0.000 1.036 136 Y HN 0.276 nan 8.280 nan 0.000 0.532 137 Q N -0.757 119.055 119.800 0.019 0.000 2.463 137 Q HA -0.217 4.123 4.340 0.000 0.000 0.299 137 Q C 0.205 176.220 176.000 0.025 0.000 1.353 137 Q CA 0.141 55.947 55.803 0.006 0.000 0.828 137 Q CB -1.964 26.765 28.738 -0.015 0.000 1.157 137 Q HN 0.462 nan 8.270 nan 0.000 0.436 138 A N -0.058 122.788 122.820 0.043 0.000 2.280 138 A HA 0.764 5.084 4.320 0.000 0.000 0.268 138 A C 1.041 178.624 177.584 -0.001 0.000 1.111 138 A CA 0.398 52.451 52.037 0.027 0.000 0.814 138 A CB 0.625 19.648 19.000 0.039 0.000 1.093 138 A HN 0.483 nan 8.150 nan 0.000 0.498 139 G N -1.226 107.568 108.800 -0.010 0.000 3.157 139 G HA2 0.525 4.485 3.960 0.000 0.000 0.206 139 G HA3 0.525 4.485 3.960 0.000 0.000 0.206 139 G C -2.552 172.330 174.900 -0.029 0.000 1.903 139 G CA -0.645 44.446 45.100 -0.015 0.000 0.771 139 G HN 0.573 nan 8.290 nan 0.000 0.750 140 P HA 0.350 nan 4.420 nan 0.000 0.268 140 P C -0.661 176.584 177.300 -0.091 0.000 1.205 140 P CA -0.161 62.918 63.100 -0.034 0.000 0.771 140 P CB 1.488 33.203 31.700 0.024 0.000 0.858 141 V N 5.340 125.167 119.914 -0.145 0.000 2.370 141 V HA 0.357 4.477 4.120 0.000 0.000 0.279 141 V C 0.386 176.399 176.094 -0.134 0.000 1.029 141 V CA -0.191 61.965 62.300 -0.239 0.000 0.870 141 V CB 0.585 32.112 31.823 -0.494 0.000 0.984 141 V HN 0.402 nan 8.190 nan 0.000 0.451 142 I N 3.816 124.397 120.570 0.017 0.000 2.509 142 I HA 0.720 4.890 4.170 0.000 0.000 0.293 142 I C 0.509 176.940 176.117 0.522 0.000 1.020 142 I CA -0.388 60.992 61.300 0.133 0.000 1.088 142 I CB 2.243 40.040 38.000 -0.339 0.000 1.267 142 I HN 0.706 nan 8.210 nan 0.000 0.430 143 G N 5.573 114.661 108.800 0.480 0.000 2.481 143 G HA2 0.771 4.732 3.960 0.000 0.000 0.315 143 G HA3 0.771 4.732 3.960 0.000 0.000 0.315 143 G C -1.800 173.199 174.900 0.165 0.000 1.231 143 G CA -0.549 44.725 45.100 0.291 0.000 0.968 143 G HN 0.528 nan 8.290 nan 0.000 0.482 144 L N 1.183 122.475 121.223 0.115 0.000 2.464 144 L HA 0.841 5.181 4.340 0.000 0.000 0.266 144 L C -0.110 176.645 176.870 -0.191 0.000 0.965 144 L CA -0.443 54.403 54.840 0.010 0.000 0.833 144 L CB 2.116 44.270 42.059 0.157 0.000 1.296 144 L HN 0.824 nan 8.230 nan 0.000 0.405 145 G N 2.760 111.434 108.800 -0.210 0.000 2.620 145 G HA2 0.541 4.501 3.960 0.000 0.000 0.301 145 G HA3 0.541 4.501 3.960 0.000 0.000 0.301 145 G C -2.278 172.546 174.900 -0.126 0.000 1.347 145 G CA -0.480 44.468 45.100 -0.252 0.000 0.971 145 G HN 0.427 nan 8.290 nan 0.000 0.488 146 F N 2.444 122.231 119.950 -0.273 0.000 2.444 146 F HA 0.624 5.151 4.527 0.000 0.000 0.342 146 F C 0.969 176.773 175.800 0.005 0.000 1.121 146 F CA 0.378 58.323 58.000 -0.091 0.000 0.997 146 F CB 1.797 40.814 39.000 0.028 0.000 1.130 146 F HN 0.867 nan 8.300 nan 0.000 0.454 147 S N 3.777 119.118 115.700 -0.598 0.000 4.150 147 S HA -0.415 4.056 4.470 0.000 0.000 0.551 147 S C 1.873 176.371 174.600 -0.170 0.000 1.874 147 S CA 1.788 59.690 58.200 -0.496 0.000 4.241 147 S CB -1.736 60.922 63.200 -0.902 0.000 0.292 147 S HN 1.016 nan 8.310 nan 0.000 0.469 148 N N 1.627 120.257 118.700 -0.117 0.000 2.137 148 N HA -0.136 4.605 4.740 0.000 0.000 0.190 148 N C 1.753 177.290 175.510 0.044 0.000 1.017 148 N CA 2.040 55.072 53.050 -0.029 0.000 0.859 148 N CB -0.986 37.457 38.487 -0.074 0.000 1.002 148 N HN 0.645 nan 8.380 nan 0.000 0.428 149 G N -0.036 108.757 108.800 -0.012 0.000 2.430 149 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 149 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 149 G C 1.613 176.396 174.900 -0.195 0.000 1.146 149 G CA 0.724 45.724 45.100 -0.166 0.000 0.793 149 G HN 0.470 nan 8.290 nan 0.000 0.537 150 A N 1.258 124.000 122.820 -0.131 0.000 2.015 150 A HA -0.038 4.282 4.320 0.000 0.000 0.219 150 A C 2.220 179.744 177.584 -0.100 0.000 1.163 150 A CA 1.641 53.599 52.037 -0.133 0.000 0.646 150 A CB -0.281 18.659 19.000 -0.101 0.000 0.806 150 A HN 0.335 nan 8.150 nan 0.000 0.448 151 N N 0.026 118.714 118.700 -0.020 0.000 2.171 151 N HA -0.059 4.681 4.740 0.000 0.000 0.184 151 N C 1.555 177.057 175.510 -0.014 0.000 1.021 151 N CA 0.992 54.072 53.050 0.050 0.000 0.854 151 N CB -0.331 38.284 38.487 0.214 0.000 0.994 151 N HN 0.403 nan 8.380 nan 0.000 0.426 152 I N 0.996 121.573 120.570 0.011 0.000 2.546 152 I HA -0.100 4.070 4.170 0.000 0.000 0.255 152 I C 1.827 177.851 176.117 -0.154 0.000 1.163 152 I CA 0.534 61.781 61.300 -0.089 0.000 1.457 152 I CB -0.220 37.770 38.000 -0.016 0.000 1.092 152 I HN 0.012 nan 8.210 nan 0.000 0.434 153 L N 1.540 122.638 121.223 -0.208 0.000 2.027 153 L HA -0.034 4.307 4.340 0.000 0.000 0.206 153 L C 2.591 179.320 176.870 -0.235 0.000 1.074 153 L CA 2.264 56.936 54.840 -0.280 0.000 0.745 153 L CB -1.047 40.801 42.059 -0.352 0.000 0.898 153 L HN 0.186 nan 8.230 nan 0.000 0.433 154 A N -0.404 122.314 122.820 -0.170 0.000 1.908 154 A HA -0.292 4.029 4.320 0.000 0.000 0.218 154 A C 2.200 179.745 177.584 -0.065 0.000 1.181 154 A CA 2.020 53.981 52.037 -0.126 0.000 0.627 154 A CB -1.045 17.893 19.000 -0.102 0.000 0.818 154 A HN 0.620 nan 8.150 nan 0.000 0.445 155 N N -0.163 118.510 118.700 -0.045 0.000 2.188 155 N HA -0.118 4.623 4.740 0.000 0.000 0.184 155 N C 1.448 176.966 175.510 0.012 0.000 1.018 155 N CA 1.584 54.643 53.050 0.015 0.000 0.858 155 N CB -0.291 38.188 38.487 -0.014 0.000 0.989 155 N HN 0.186 nan 8.380 nan 0.000 0.426 156 V N 1.020 120.930 119.914 -0.006 0.000 2.343 156 V HA -0.224 3.896 4.120 0.000 0.000 0.247 156 V C 2.258 178.398 176.094 0.077 0.000 1.051 156 V CA 1.365 63.701 62.300 0.059 0.000 1.036 156 V CB -0.695 31.206 31.823 0.131 0.000 0.654 156 V HN 0.344 nan 8.190 nan 0.000 0.451 157 L N -0.741 120.485 121.223 0.005 0.000 2.127 157 L HA -0.208 4.132 4.340 0.000 0.000 0.211 157 L C 2.331 179.228 176.870 0.045 0.000 1.089 157 L CA 1.653 56.508 54.840 0.025 0.000 0.757 157 L CB -0.585 41.444 42.059 -0.050 0.000 0.899 157 L HN 0.292 nan 8.230 nan 0.000 0.434 158 I N -1.014 119.581 120.570 0.040 0.000 2.400 158 I HA -0.143 4.027 4.170 0.000 0.000 0.248 158 I C 2.466 178.617 176.117 0.057 0.000 1.109 158 I CA 0.891 62.226 61.300 0.057 0.000 1.425 158 I CB -0.074 37.981 38.000 0.091 0.000 1.094 158 I HN 0.176 nan 8.210 nan 0.000 0.425 159 E N 0.279 120.511 120.200 0.054 0.000 2.250 159 E HA 0.020 4.370 4.350 0.000 0.000 0.192 159 E C 0.492 177.122 176.600 0.049 0.000 0.986 159 E CA 0.595 57.020 56.400 0.042 0.000 0.849 159 E CB 0.227 29.945 29.700 0.031 0.000 0.797 159 E HN 0.439 nan 8.360 nan 0.000 0.482 160 Q N 0.927 120.769 119.800 0.070 0.000 2.851 160 Q HA 0.189 4.529 4.340 0.000 0.000 0.331 160 Q C -2.008 174.046 176.000 0.090 0.000 0.979 160 Q CA -1.502 54.347 55.803 0.076 0.000 0.955 160 Q CB 1.313 30.108 28.738 0.096 0.000 1.298 160 Q HN 0.084 nan 8.270 nan 0.000 0.432 161 P HA -0.144 nan 4.420 nan 0.000 0.219 161 P C 0.488 177.838 177.300 0.082 0.000 1.146 161 P CA 1.144 64.288 63.100 0.075 0.000 0.808 161 P CB 0.523 32.255 31.700 0.054 0.000 0.779 162 E N -1.326 118.913 120.200 0.064 0.000 2.463 162 E HA 0.047 4.397 4.350 0.000 0.000 0.193 162 E C 1.537 178.158 176.600 0.035 0.000 1.041 162 E CA -0.255 56.174 56.400 0.049 0.000 0.879 162 E CB -0.100 29.618 29.700 0.030 0.000 0.997 162 E HN 0.127 nan 8.360 nan 0.000 0.478 163 L N -0.104 121.148 121.223 0.048 0.000 2.062 163 L HA 0.121 4.461 4.340 0.000 0.000 0.202 163 L C 0.355 177.160 176.870 -0.109 0.000 1.079 163 L CA 1.295 56.109 54.840 -0.043 0.000 0.755 163 L CB -0.075 41.955 42.059 -0.049 0.000 0.913 163 L HN -0.134 nan 8.230 nan 0.000 0.445 164 F N 1.259 121.212 119.950 0.006 0.000 2.495 164 F HA 0.067 4.594 4.527 0.000 0.000 0.365 164 F C 1.644 177.443 175.800 -0.001 0.000 1.090 164 F CA 0.426 58.424 58.000 -0.003 0.000 1.235 164 F CB 0.417 39.415 39.000 -0.004 0.000 1.119 164 F HN 0.207 nan 8.300 nan 0.000 0.562 165 D N 2.009 122.493 120.400 0.140 0.000 2.324 165 D HA 0.205 4.846 4.640 0.000 0.000 0.212 165 D C 0.303 176.672 176.300 0.114 0.000 0.984 165 D CA 0.598 54.660 54.000 0.103 0.000 0.885 165 D CB 0.535 41.370 40.800 0.059 0.000 0.996 165 D HN 0.436 nan 8.370 nan 0.000 0.505 166 A N 0.215 123.079 122.820 0.074 0.000 2.572 166 A HA 0.730 5.051 4.320 0.000 0.000 0.295 166 A C -1.620 176.037 177.584 0.122 0.000 1.072 166 A CA -0.358 51.711 52.037 0.053 0.000 0.691 166 A CB 2.214 21.004 19.000 -0.350 0.000 1.291 166 A HN 0.064 nan 8.150 nan 0.000 0.404 167 A N 0.114 123.010 122.820 0.127 0.000 2.517 167 A HA 0.711 5.032 4.320 0.000 0.000 0.297 167 A C -0.936 176.598 177.584 -0.083 0.000 1.050 167 A CA 0.095 52.102 52.037 -0.049 0.000 0.694 167 A CB 1.167 20.025 19.000 -0.236 0.000 1.277 167 A HN 2.358 nan 8.150 nan 0.000 0.400 168 V N 2.575 122.430 119.914 -0.098 0.000 2.448 168 V HA 0.864 4.984 4.120 0.000 0.000 0.295 168 V C -0.727 175.272 176.094 -0.158 0.000 1.025 168 V CA -0.523 61.660 62.300 -0.195 0.000 0.859 168 V CB 0.833 32.547 31.823 -0.183 0.000 0.988 168 V HN 0.832 nan 8.190 nan 0.000 0.431 172 P HA 0.243 nan 4.420 nan 0.000 0.276 172 P C -0.068 177.238 177.300 0.010 0.000 1.261 172 P CA -0.552 62.531 63.100 -0.028 0.000 0.800 172 P CB 2.164 33.814 31.700 -0.083 0.000 1.066 173 L N 1.589 122.840 121.223 0.048 0.000 2.555 173 L HA 0.422 4.762 4.340 0.000 0.000 0.264 173 L C -1.488 175.400 176.870 0.030 0.000 0.972 173 L CA -0.556 54.311 54.840 0.045 0.000 0.876 173 L CB 0.946 43.077 42.059 0.121 0.000 1.216 173 L HN 0.229 nan 8.230 nan 0.000 0.415 174 I N 7.082 127.576 120.570 -0.126 0.000 2.439 174 I HA 0.325 4.495 4.170 0.000 0.000 0.283 174 I C -1.670 174.199 176.117 -0.414 0.000 1.023 174 I CA -1.340 59.764 61.300 -0.327 0.000 1.100 174 I CB 2.125 39.864 38.000 -0.434 0.000 1.238 174 I HN 0.410 nan 8.210 nan 0.000 0.445 175 P HA 0.026 nan 4.420 nan 0.000 0.235 175 P C 0.048 177.261 177.300 -0.145 0.000 1.177 175 P CA 0.779 63.715 63.100 -0.273 0.000 0.785 175 P CB 0.179 31.706 31.700 -0.289 0.000 0.885 176 F N -0.498 119.419 119.950 -0.056 0.000 2.557 176 F HA 0.649 5.176 4.527 -0.000 0.000 0.336 176 F C -0.092 175.698 175.800 -0.018 0.000 1.058 176 F CA -1.997 55.984 58.000 -0.032 0.000 0.988 176 F CB 0.419 39.407 39.000 -0.019 0.000 1.275 176 F HN -0.364 nan 8.300 nan 0.000 0.488 177 E N 1.777 122.139 120.200 0.269 0.000 2.081 177 E HA 0.332 4.683 4.350 0.000 0.000 0.281 177 E C -2.538 174.221 176.600 0.264 0.000 0.986 177 E CA -1.916 54.580 56.400 0.160 0.000 0.796 177 E CB 0.513 30.266 29.700 0.089 0.000 1.085 177 E HN 0.356 nan 8.360 nan 0.000 0.398 178 P HA -0.030 nan 4.420 nan 0.000 0.268 178 P C -1.174 176.205 177.300 0.131 0.000 1.205 178 P CA -0.335 62.917 63.100 0.253 0.000 0.771 178 P CB 0.442 32.237 31.700 0.158 0.000 0.858 179 K N 3.476 123.937 120.400 0.101 0.000 2.316 179 K HA 0.316 4.636 4.320 0.000 0.000 0.289 179 K C 0.003 176.633 176.600 0.051 0.000 1.070 179 K CA -0.223 56.098 56.287 0.057 0.000 0.928 179 K CB -0.078 32.442 32.500 0.033 0.000 1.039 179 K HN 0.215 nan 8.250 nan 0.000 0.480 180 I N 1.754 122.349 120.570 0.042 0.000 2.588 180 I HA 0.137 4.308 4.170 0.000 0.000 0.283 180 I C 0.256 176.391 176.117 0.031 0.000 1.119 180 I CA 0.260 61.582 61.300 0.036 0.000 1.419 180 I CB 0.716 38.734 38.000 0.030 0.000 1.394 180 I HN 0.697 nan 8.210 nan 0.000 0.562 181 S N 6.920 122.639 115.700 0.032 0.000 2.536 181 S HA 0.605 5.075 4.470 0.000 0.000 0.271 181 S C -2.744 171.875 174.600 0.030 0.000 1.134 181 S CA -1.131 57.086 58.200 0.029 0.000 0.897 181 S CB 2.102 65.320 63.200 0.030 0.000 1.094 181 S HN 0.259 nan 8.310 nan 0.000 0.473 182 P HA 0.360 nan 4.420 nan 0.000 0.271 182 P C -0.880 176.440 177.300 0.034 0.000 1.220 182 P CA -0.122 62.995 63.100 0.028 0.000 0.768 182 P CB 0.658 32.372 31.700 0.024 0.000 0.848 183 A N 4.143 126.986 122.820 0.038 0.000 2.274 183 A HA 0.431 4.751 4.320 0.000 0.000 0.297 183 A C -0.029 177.581 177.584 0.043 0.000 1.191 183 A CA -0.587 51.479 52.037 0.047 0.000 0.889 183 A CB 0.361 19.395 19.000 0.056 0.000 1.294 183 A HN 0.438 nan 8.150 nan 0.000 0.506 184 K N 0.305 120.734 120.400 0.049 0.000 2.249 184 K HA 0.268 4.588 4.320 0.000 0.000 0.280 184 K C -2.043 174.583 176.600 0.043 0.000 1.033 184 K CA -1.485 54.827 56.287 0.041 0.000 0.946 184 K CB 0.640 33.165 32.500 0.041 0.000 1.005 184 K HN 0.259 nan 8.250 nan 0.000 0.469 185 P HA -0.219 nan 4.420 nan 0.000 0.217 185 P C 0.975 178.296 177.300 0.036 0.000 1.148 185 P CA 1.418 64.536 63.100 0.030 0.000 0.834 185 P CB 0.039 31.752 31.700 0.020 0.000 0.783 186 T N -4.991 109.587 114.554 0.040 0.000 3.113 186 T HA 0.067 4.417 4.350 0.000 0.000 0.256 186 T C 0.989 175.738 174.700 0.081 0.000 1.131 186 T CA -0.177 61.951 62.100 0.046 0.000 1.074 186 T CB -0.358 68.532 68.868 0.037 0.000 0.944 186 T HN -0.032 nan 8.240 nan 0.000 0.516 187 R N 1.835 122.388 120.500 0.088 0.000 2.583 187 R HA 0.194 4.535 4.340 0.000 0.000 0.274 187 R C -0.212 176.171 176.300 0.139 0.000 0.998 187 R CA 0.518 56.689 56.100 0.118 0.000 1.081 187 R CB 0.325 30.688 30.300 0.104 0.000 0.940 187 R HN 0.414 nan 8.270 nan 0.000 0.413 188 R N 1.725 122.345 120.500 0.200 0.000 2.532 188 R HA 0.353 4.693 4.340 0.000 0.000 0.297 188 R C -1.024 175.499 176.300 0.373 0.000 0.984 188 R CA -0.651 55.617 56.100 0.280 0.000 0.884 188 R CB 2.247 32.715 30.300 0.278 0.000 1.182 188 R HN 0.387 nan 8.270 nan 0.000 0.442 189 V N 3.852 123.915 119.914 0.249 0.000 2.769 189 V HA 0.697 4.817 4.120 0.000 0.000 0.312 189 V C -1.655 174.337 176.094 -0.171 0.000 1.061 189 V CA -0.912 61.434 62.300 0.076 0.000 0.931 189 V CB 2.012 33.822 31.823 -0.022 0.000 1.010 189 V HN 0.638 nan 8.190 nan 0.000 0.433 190 L N 6.351 127.253 121.223 -0.536 0.000 2.349 190 L HA 0.733 5.073 4.340 0.000 0.000 0.278 190 L C -0.988 175.631 176.870 -0.418 0.000 0.996 190 L CA -0.037 54.411 54.840 -0.654 0.000 0.825 190 L CB 1.449 42.735 42.059 -1.289 0.000 1.243 190 L HN 0.723 nan 8.230 nan 0.000 0.412 191 I N 3.811 124.177 120.570 -0.339 0.000 2.441 191 I HA 0.559 4.729 4.170 0.000 0.000 0.295 191 I C -0.091 175.796 176.117 -0.383 0.000 0.994 191 I CA -0.394 60.708 61.300 -0.331 0.000 1.144 191 I CB 2.174 39.973 38.000 -0.335 0.000 1.314 191 I HN 0.729 nan 8.210 nan 0.000 0.445 192 T N 2.798 117.138 114.554 -0.356 0.000 2.841 192 T HA 0.919 5.269 4.350 0.000 0.000 0.283 192 T C -0.639 173.685 174.700 -0.626 0.000 1.000 192 T CA -0.667 61.209 62.100 -0.373 0.000 0.977 192 T CB 1.912 70.700 68.868 -0.133 0.000 0.979 192 T HN 0.794 nan 8.240 nan 0.000 0.446 193 A N 1.834 124.191 122.820 -0.771 0.000 2.594 193 A HA 0.966 5.286 4.320 0.000 0.000 0.291 193 A C -0.088 177.089 177.584 -0.679 0.000 1.105 193 A CA -0.696 50.787 52.037 -0.922 0.000 0.694 193 A CB 1.376 19.770 19.000 -1.010 0.000 1.291 193 A HN 1.388 nan 8.150 nan 0.000 0.410 194 G N -0.868 107.697 108.800 -0.392 0.000 2.400 194 G HA2 0.524 4.484 3.960 0.000 0.000 0.333 194 G HA3 0.524 4.484 3.960 0.000 0.000 0.333 194 G C -0.069 174.921 174.900 0.150 0.000 1.143 194 G CA -0.304 44.643 45.100 -0.255 0.000 0.914 194 G HN 0.745 nan 8.290 nan 0.000 0.480 195 E N 0.615 120.899 120.200 0.139 0.000 2.285 195 E HA -0.017 4.333 4.350 0.000 0.000 0.194 195 E C 1.290 177.930 176.600 0.067 0.000 0.997 195 E CA 0.577 57.026 56.400 0.082 0.000 0.845 195 E CB 0.287 29.961 29.700 -0.044 0.000 0.782 195 E HN 0.362 nan 8.360 nan 0.000 0.491 196 R N 1.202 121.761 120.500 0.097 0.000 2.865 196 R HA 0.085 4.425 4.340 0.000 0.000 0.370 196 R C -0.701 175.672 176.300 0.122 0.000 1.168 196 R CA -0.200 55.955 56.100 0.091 0.000 1.058 196 R CB 0.438 30.786 30.300 0.079 0.000 1.419 196 R HN -0.051 nan 8.270 nan 0.000 0.580 197 D N 1.355 121.845 120.400 0.149 0.000 2.339 197 D HA 0.073 4.714 4.640 0.000 0.000 0.241 197 D C -1.447 174.922 176.300 0.116 0.000 1.183 197 D CA -2.281 51.834 54.000 0.192 0.000 0.859 197 D CB 1.546 42.516 40.800 0.283 0.000 1.067 197 D HN 0.054 nan 8.370 nan 0.000 0.484 198 P HA 0.052 nan 4.420 nan 0.000 0.236 198 P C 1.398 178.692 177.300 -0.011 0.000 1.177 198 P CA 0.365 63.482 63.100 0.028 0.000 0.773 198 P CB 0.501 32.212 31.700 0.019 0.000 0.878 199 I N -1.203 119.339 120.570 -0.047 0.000 3.427 199 I HA 0.023 4.193 4.170 0.000 0.000 0.288 199 I C 0.307 176.416 176.117 -0.014 0.000 1.249 199 I CA 0.486 61.721 61.300 -0.108 0.000 1.421 199 I CB 0.159 37.921 38.000 -0.396 0.000 1.086 199 I HN -0.103 nan 8.210 nan 0.000 0.448 200 C N 1.948 121.281 119.300 0.054 0.000 2.801 200 C HA 0.348 4.808 4.460 0.000 0.000 0.296 200 C C -2.422 172.613 174.990 0.077 0.000 1.054 200 C CA -1.463 57.600 59.018 0.075 0.000 1.442 200 C CB 0.135 27.957 27.740 0.135 0.000 1.860 200 C HN 0.040 nan 8.230 nan 0.000 0.459 201 P HA 0.044 nan 4.420 nan 0.000 0.264 201 P C 1.155 178.503 177.300 0.080 0.000 1.193 201 P CA 0.507 63.633 63.100 0.044 0.000 0.763 201 P CB 0.688 32.395 31.700 0.012 0.000 0.810 202 V N 2.797 122.770 119.914 0.099 0.000 2.250 202 V HA -0.321 3.799 4.120 0.000 0.000 0.253 202 V C 2.379 178.558 176.094 0.141 0.000 1.065 202 V CA 1.923 64.314 62.300 0.151 0.000 1.039 202 V CB -0.878 30.931 31.823 -0.023 0.000 0.647 202 V HN 0.600 nan 8.190 nan 0.000 0.446 203 Q N -0.918 118.913 119.800 0.052 0.000 2.170 203 Q HA -0.095 4.246 4.340 0.000 0.000 0.203 203 Q C 2.216 178.235 176.000 0.032 0.000 0.976 203 Q CA 1.439 57.262 55.803 0.034 0.000 0.858 203 Q CB -0.380 28.360 28.738 0.004 0.000 0.907 203 Q HN 0.598 nan 8.270 nan 0.000 0.433 204 L N -0.033 121.201 121.223 0.019 0.000 2.093 204 L HA -0.141 4.199 4.340 0.000 0.000 0.208 204 L C 2.291 179.152 176.870 -0.014 0.000 1.085 204 L CA 1.250 56.078 54.840 -0.019 0.000 0.755 204 L CB -0.586 41.444 42.059 -0.048 0.000 0.904 204 L HN 0.185 nan 8.230 nan 0.000 0.435 205 T N -0.670 113.905 114.554 0.034 0.000 2.746 205 T HA -0.224 4.126 4.350 0.000 0.000 0.267 205 T C 1.954 176.677 174.700 0.040 0.000 1.039 205 T CA 1.364 63.467 62.100 0.005 0.000 1.142 205 T CB -0.053 68.825 68.868 0.017 0.000 0.866 205 T HN 0.119 nan 8.240 nan 0.000 0.444 206 K N 1.018 121.505 120.400 0.145 0.000 2.057 206 K HA 0.091 4.412 4.320 0.000 0.000 0.207 206 K C 2.398 179.030 176.600 0.055 0.000 1.049 206 K CA 1.151 57.528 56.287 0.151 0.000 0.931 206 K CB -0.381 32.205 32.500 0.143 0.000 0.714 206 K HN 0.280 nan 8.250 nan 0.000 0.440 207 A N 0.379 123.213 122.820 0.022 0.000 1.969 207 A HA -0.105 4.215 4.320 0.000 0.000 0.218 207 A C 1.991 179.556 177.584 -0.031 0.000 1.169 207 A CA 1.113 53.146 52.037 -0.007 0.000 0.635 207 A CB -0.511 18.477 19.000 -0.020 0.000 0.810 207 A HN 0.307 nan 8.150 nan 0.000 0.445 208 L N 0.166 121.357 121.223 -0.052 0.000 2.083 208 L HA -0.135 4.205 4.340 0.000 0.000 0.209 208 L C 2.187 179.021 176.870 -0.060 0.000 1.083 208 L CA 2.502 57.294 54.840 -0.080 0.000 0.752 208 L CB -0.612 41.381 42.059 -0.110 0.000 0.899 208 L HN 0.579 nan 8.230 nan 0.000 0.433 209 E N -0.452 119.720 120.200 -0.047 0.000 2.058 209 E HA -0.305 4.046 4.350 0.000 0.000 0.194 209 E C 2.012 178.603 176.600 -0.014 0.000 0.997 209 E CA 1.858 58.236 56.400 -0.037 0.000 0.801 209 E CB -0.002 29.692 29.700 -0.011 0.000 0.746 209 E HN 0.615 nan 8.360 nan 0.000 0.450 210 E N -0.282 119.917 120.200 -0.002 0.000 2.150 210 E HA -0.093 4.257 4.350 0.000 0.000 0.193 210 E C 2.124 178.726 176.600 0.002 0.000 0.985 210 E CA 1.019 57.422 56.400 0.006 0.000 0.814 210 E CB 0.095 29.802 29.700 0.012 0.000 0.752 210 E HN 0.054 nan 8.360 nan 0.000 0.466 211 S N 0.303 115.999 115.700 -0.007 0.000 2.338 211 S HA -0.098 4.372 4.470 0.000 0.000 0.218 211 S C 1.893 176.494 174.600 0.001 0.000 1.032 211 S CA 0.769 58.968 58.200 -0.002 0.000 0.999 211 S CB -0.266 62.927 63.200 -0.011 0.000 0.905 211 S HN 0.201 nan 8.310 nan 0.000 0.439 212 L N 1.339 122.555 121.223 -0.012 0.000 2.043 212 L HA -0.191 4.149 4.340 0.000 0.000 0.212 212 L C 2.587 179.461 176.870 0.006 0.000 1.075 212 L CA 1.353 56.189 54.840 -0.008 0.000 0.752 212 L CB -0.515 41.527 42.059 -0.029 0.000 0.891 212 L HN 0.288 nan 8.230 nan 0.000 0.432 213 K N -0.097 120.306 120.400 0.005 0.000 2.209 213 K HA -0.145 4.175 4.320 0.000 0.000 0.204 213 K C 2.039 178.650 176.600 0.018 0.000 1.048 213 K CA 1.196 57.491 56.287 0.014 0.000 0.940 213 K CB -0.005 32.504 32.500 0.015 0.000 0.729 213 K HN 0.313 nan 8.250 nan 0.000 0.451 214 A N 0.612 123.442 122.820 0.016 0.000 2.067 214 A HA -0.116 4.204 4.320 0.000 0.000 0.217 214 A C 1.776 179.373 177.584 0.021 0.000 1.156 214 A CA 0.824 52.872 52.037 0.018 0.000 0.683 214 A CB -0.150 18.860 19.000 0.017 0.000 0.808 214 A HN 0.329 nan 8.150 nan 0.000 0.455 215 Q N -1.100 118.714 119.800 0.023 0.000 2.297 215 Q HA 0.273 4.614 4.340 0.000 0.000 0.204 215 Q C 0.881 176.899 176.000 0.030 0.000 0.962 215 Q CA 0.496 56.315 55.803 0.028 0.000 0.879 215 Q CB -0.051 28.706 28.738 0.031 0.000 0.947 215 Q HN 0.803 nan 8.270 nan 0.000 0.462 216 G N -1.442 107.376 108.800 0.030 0.000 2.479 216 G HA2 0.243 4.204 3.960 0.000 0.000 0.686 216 G HA3 0.243 4.204 3.960 0.000 0.000 0.686 216 G C -0.068 174.856 174.900 0.040 0.000 1.295 216 G CA -0.723 44.396 45.100 0.032 0.000 0.922 216 G HN 0.668 nan 8.290 nan 0.000 0.582 217 G N -1.569 107.257 108.800 0.042 0.000 2.681 217 G HA2 0.312 4.272 3.960 0.000 0.000 0.220 217 G HA3 0.312 4.272 3.960 0.000 0.000 0.220 217 G C 0.241 175.176 174.900 0.057 0.000 1.353 217 G CA 0.642 45.774 45.100 0.054 0.000 0.872 217 G HN 2.027 nan 8.290 nan 0.000 0.557 218 T N -0.261 114.340 114.554 0.079 0.000 2.909 218 T HA 0.572 4.922 4.350 0.000 0.000 0.289 218 T C 0.073 174.825 174.700 0.087 0.000 1.005 218 T CA 0.340 62.493 62.100 0.089 0.000 1.084 218 T CB 1.126 70.067 68.868 0.121 0.000 0.975 218 T HN 1.267 nan 8.240 nan 0.000 0.509 219 V N 3.327 123.278 119.914 0.060 0.000 2.733 219 V HA 0.532 4.653 4.120 0.000 0.000 0.306 219 V C -0.488 175.612 176.094 0.011 0.000 1.084 219 V CA -0.849 61.465 62.300 0.024 0.000 0.905 219 V CB 1.983 33.806 31.823 -0.001 0.000 1.010 219 V HN 0.888 nan 8.190 nan 0.000 0.424 220 E N 2.036 122.216 120.200 -0.033 0.000 2.256 220 E HA 0.657 5.007 4.350 0.000 0.000 0.268 220 E C -1.312 175.210 176.600 -0.130 0.000 0.877 220 E CA -0.424 55.952 56.400 -0.039 0.000 0.757 220 E CB 2.179 31.881 29.700 0.004 0.000 1.183 220 E HN 0.709 nan 8.360 nan 0.000 0.418 221 T N 2.541 117.019 114.554 -0.127 0.000 2.797 221 T HA 0.425 4.775 4.350 0.000 0.000 0.279 221 T C -0.806 173.729 174.700 -0.274 0.000 0.991 221 T CA -0.562 61.363 62.100 -0.291 0.000 0.979 221 T CB 1.397 70.046 68.868 -0.366 0.000 0.943 221 T HN 0.209 nan 8.240 nan 0.000 0.444 222 V N 3.381 123.079 119.914 -0.361 0.000 2.407 222 V HA 0.434 4.554 4.120 0.000 0.000 0.291 222 V C -0.943 174.990 176.094 -0.267 0.000 1.018 222 V CA -1.079 61.110 62.300 -0.184 0.000 0.842 222 V CB 0.985 32.762 31.823 -0.077 0.000 0.996 222 V HN 0.851 nan 8.190 nan 0.000 0.426 223 W N 3.473 124.750 121.300 -0.038 0.000 2.436 223 W HA 0.701 5.361 4.660 -0.000 0.000 0.347 223 W C 0.299 176.820 176.519 0.003 0.000 1.136 223 W CA -0.109 57.187 57.345 -0.081 0.000 1.286 223 W CB 1.064 30.483 29.460 -0.069 0.000 1.253 223 W HN 0.801 nan 8.180 nan 0.000 0.617 224 H N -0.749 118.490 119.070 0.282 0.000 2.946 224 H HA 0.606 5.162 4.556 0.000 0.000 0.365 224 H C -2.737 172.711 175.328 0.200 0.000 1.197 224 H CA -2.681 53.484 56.048 0.196 0.000 1.131 224 H CB 0.980 30.826 29.762 0.140 0.000 1.849 224 H HN -0.003 nan 8.280 nan 0.000 0.555 225 P HA 0.370 nan 4.420 nan 0.000 0.286 225 P C 0.333 177.836 177.300 0.339 0.000 1.293 225 P CA 0.847 64.067 63.100 0.201 0.000 0.770 225 P CB 0.274 32.062 31.700 0.146 0.000 1.206 226 G N -2.118 106.827 108.800 0.243 0.000 2.712 226 G HA2 0.184 4.144 3.960 0.000 0.000 0.683 226 G HA3 0.184 4.144 3.960 0.000 0.000 0.683 226 G C 0.022 175.117 174.900 0.324 0.000 1.320 226 G CA -0.417 44.873 45.100 0.318 0.000 0.847 226 G HN 0.744 nan 8.290 nan 0.000 0.553 227 G N -2.097 106.914 108.800 0.352 0.000 3.227 227 G HA2 0.476 4.436 3.960 0.000 0.000 0.171 227 G HA3 0.476 4.436 3.960 0.000 0.000 0.171 227 G C 0.858 176.009 174.900 0.419 0.000 1.463 227 G CA 1.034 46.317 45.100 0.306 0.000 1.016 227 G HN 1.192 nan 8.290 nan 0.000 0.594 228 H N 0.527 119.711 119.070 0.190 0.000 2.535 228 H HA 0.137 4.693 4.556 0.000 0.000 0.273 228 H C 0.664 175.936 175.328 -0.094 0.000 0.983 228 H CA 0.564 56.658 56.048 0.077 0.000 1.238 228 H CB -0.245 29.563 29.762 0.077 0.000 1.412 228 H HN 0.526 nan 8.280 nan 0.000 0.562 229 E N 0.862 121.095 120.200 0.054 0.000 2.568 229 E HA -0.062 4.288 4.350 0.000 0.000 0.262 229 E C -0.299 176.256 176.600 -0.075 0.000 0.961 229 E CA 0.138 56.514 56.400 -0.041 0.000 0.945 229 E CB 0.363 30.069 29.700 0.010 0.000 0.924 229 E HN 0.174 nan 8.360 nan 0.000 0.467 230 I N 2.905 123.368 120.570 -0.179 0.000 2.517 230 I HA 0.068 4.238 4.170 0.000 0.000 0.285 230 I C 0.925 176.982 176.117 -0.100 0.000 1.106 230 I CA 0.244 61.494 61.300 -0.084 0.000 1.402 230 I CB 0.098 37.953 38.000 -0.242 0.000 1.399 230 I HN 0.550 nan 8.210 nan 0.000 0.535 231 R N 3.182 123.623 120.500 -0.098 0.000 2.573 231 R HA 0.266 4.606 4.340 0.000 0.000 0.272 231 R C 1.410 177.667 176.300 -0.072 0.000 1.009 231 R CA -0.459 55.533 56.100 -0.179 0.000 1.059 231 R CB 1.406 31.463 30.300 -0.405 0.000 1.112 231 R HN 0.590 nan 8.270 nan 0.000 0.517 232 S N 0.959 116.622 115.700 -0.062 0.000 2.393 232 S HA -0.255 4.215 4.470 0.000 0.000 0.234 232 S C 1.790 176.401 174.600 0.018 0.000 1.064 232 S CA 2.017 60.207 58.200 -0.017 0.000 1.088 232 S CB -0.388 62.803 63.200 -0.014 0.000 0.939 232 S HN 0.917 nan 8.310 nan 0.000 0.448 233 G N 0.805 109.617 108.800 0.020 0.000 2.422 233 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 233 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 233 G C 1.226 176.173 174.900 0.077 0.000 1.140 233 G CA 0.695 45.828 45.100 0.055 0.000 0.775 233 G HN 0.585 nan 8.290 nan 0.000 0.545 234 E N 0.358 120.611 120.200 0.089 0.000 2.051 234 E HA -0.125 4.225 4.350 0.000 0.000 0.192 234 E C 2.540 179.208 176.600 0.114 0.000 0.991 234 E CA 0.866 57.329 56.400 0.105 0.000 0.799 234 E CB -0.162 29.623 29.700 0.143 0.000 0.748 234 E HN 0.334 nan 8.360 nan 0.000 0.449 235 I N 2.202 122.841 120.570 0.114 0.000 2.163 235 I HA -0.254 3.916 4.170 0.000 0.000 0.243 235 I C 1.886 178.102 176.117 0.166 0.000 1.085 235 I CA 1.435 62.842 61.300 0.179 0.000 1.347 235 I CB -1.258 36.836 38.000 0.157 0.000 1.044 235 I HN 0.057 nan 8.210 nan 0.000 0.408 236 D N 1.391 121.860 120.400 0.116 0.000 2.106 236 D HA -0.168 4.473 4.640 0.000 0.000 0.191 236 D C 2.299 178.664 176.300 0.110 0.000 0.997 236 D CA 1.861 55.922 54.000 0.101 0.000 0.834 236 D CB -0.251 40.595 40.800 0.076 0.000 0.956 236 D HN 0.345 nan 8.370 nan 0.000 0.448 237 A N 0.762 123.643 122.820 0.102 0.000 1.917 237 A HA -0.183 4.137 4.320 0.000 0.000 0.219 237 A C 2.604 180.275 177.584 0.145 0.000 1.182 237 A CA 1.656 53.753 52.037 0.101 0.000 0.633 237 A CB -0.905 18.127 19.000 0.053 0.000 0.819 237 A HN 0.155 nan 8.150 nan 0.000 0.448 238 V N 0.005 120.008 119.914 0.149 0.000 2.233 238 V HA -0.324 3.796 4.120 0.000 0.000 0.247 238 V C 2.661 178.891 176.094 0.227 0.000 1.050 238 V CA 2.402 64.824 62.300 0.203 0.000 1.010 238 V CB -0.838 31.136 31.823 0.251 0.000 0.637 238 V HN 0.548 nan 8.190 nan 0.000 0.444 239 R N -0.108 120.496 120.500 0.173 0.000 2.113 239 R HA -0.197 4.143 4.340 0.000 0.000 0.244 239 R C 2.434 178.803 176.300 0.115 0.000 1.142 239 R CA 1.801 57.974 56.100 0.121 0.000 0.953 239 R CB -1.068 29.291 30.300 0.099 0.000 0.860 239 R HN 0.631 nan 8.270 nan 0.000 0.438 240 G N 0.383 109.261 108.800 0.130 0.000 2.418 240 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 240 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 240 G C 1.253 176.240 174.900 0.144 0.000 1.158 240 G CA 0.538 45.706 45.100 0.114 0.000 0.771 240 G HN 0.302 nan 8.290 nan 0.000 0.545 241 F N 1.035 121.012 119.950 0.046 0.000 2.102 241 F HA 0.101 4.628 4.527 0.000 0.000 0.298 241 F C 2.185 178.048 175.800 0.106 0.000 1.105 241 F CA 1.149 59.187 58.000 0.063 0.000 1.239 241 F CB -0.098 38.937 39.000 0.058 0.000 0.991 241 F HN 0.021 nan 8.300 nan 0.000 0.474 242 L N -0.137 121.160 121.223 0.123 0.000 2.599 242 L HA 0.121 4.461 4.340 0.000 0.000 0.230 242 L C 2.424 179.310 176.870 0.027 0.000 1.141 242 L CA 0.408 55.282 54.840 0.056 0.000 0.877 242 L CB -0.879 41.200 42.059 0.033 0.000 1.009 242 L HN 0.230 nan 8.230 nan 0.000 0.447 243 A N 0.802 123.613 122.820 -0.015 0.000 1.883 243 A HA -0.254 4.066 4.320 0.000 0.000 0.217 243 A C 2.616 180.130 177.584 -0.116 0.000 1.186 243 A CA 1.749 53.758 52.037 -0.047 0.000 0.624 243 A CB -0.690 18.287 19.000 -0.038 0.000 0.822 243 A HN 0.393 nan 8.150 nan 0.000 0.444 244 A N -1.701 120.987 122.820 -0.220 0.000 2.067 244 A HA -0.236 4.085 4.320 0.000 0.000 0.224 244 A C 1.886 179.149 177.584 -0.535 0.000 1.172 244 A CA 2.151 53.921 52.037 -0.446 0.000 0.662 244 A CB -0.826 17.738 19.000 -0.726 0.000 0.814 244 A HN 0.733 nan 8.150 nan 0.000 0.468 245 Y N -1.801 118.385 120.300 -0.189 0.000 2.442 245 Y HA 0.441 4.991 4.550 0.000 0.000 0.250 245 Y C 1.413 177.229 175.900 -0.141 0.000 1.113 245 Y CA 0.339 58.334 58.100 -0.176 0.000 1.273 245 Y CB 0.425 38.749 38.460 -0.227 0.000 1.138 245 Y HN 0.586 nan 8.280 nan 0.000 0.522 246 G N 0.000 108.790 108.800 -0.016 0.000 5.446 246 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 246 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 246 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925