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 3g01_1_A DATA FIRST_RESID 21 DATA SEQUENCE IIGGNEISPH SRPYMAYYEF LKVGGKKMFc GGFLVRDKFV LTAAHcKGRS DATA SEQUENCE MTVTLGAHNI KAKEETQQII PVAKAIPHPD YNPDDRSNDI MLLKLVRNAK DATA SEQUENCE RTRAVRPLNL PRRNAHVKPG DEcYVAGWGK VXXXXXXXKT LHEVKLTVQK DATA SEQUENCE DQVcESQFQS SYNRANEIcV GDXXXXXXXX XGDSGGPLVc KRAAAGIVSY DATA SEQUENCE GQTDGSAPQV FTRVLSFVSW IKKTMKH 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.142 176.117 0.041 0.000 1.063 21 I CA 0.000 61.347 61.300 0.078 0.000 1.566 21 I CB 0.000 38.057 38.000 0.096 0.000 1.214 22 I N 2.848 123.448 120.570 0.050 0.000 2.342 22 I HA 0.856 5.027 4.170 0.000 0.000 0.291 22 I C 1.691 177.834 176.117 0.043 0.000 1.010 22 I CA 0.581 61.902 61.300 0.036 0.000 1.308 22 I CB 0.557 38.580 38.000 0.038 0.000 1.400 22 I HN 2.070 nan 8.210 nan 0.000 0.488 23 G N 3.684 112.507 108.800 0.038 0.000 2.256 23 G HA2 -0.034 3.926 3.960 0.000 0.000 0.272 23 G HA3 -0.034 3.926 3.960 0.000 0.000 0.272 23 G C 0.259 175.196 174.900 0.063 0.000 1.076 23 G CA -0.024 45.102 45.100 0.044 0.000 0.882 23 G HN 1.487 nan 8.290 nan 0.000 0.497 24 G N -1.464 107.389 108.800 0.089 0.000 2.533 24 G HA2 0.897 4.857 3.960 0.000 0.000 0.304 24 G HA3 0.897 4.857 3.960 0.000 0.000 0.304 24 G C -0.393 174.615 174.900 0.181 0.000 1.263 24 G CA 0.486 45.663 45.100 0.129 0.000 0.964 24 G HN 1.215 nan 8.290 nan 0.000 0.479 25 N N -0.323 118.465 118.700 0.146 0.000 2.495 25 N HA 0.537 5.277 4.740 0.000 0.000 0.280 25 N C 0.143 175.651 175.510 -0.003 0.000 1.168 25 N CA -0.316 52.795 53.050 0.101 0.000 0.978 25 N CB 1.153 39.671 38.487 0.051 0.000 1.191 25 N HN 0.827 nan 8.380 nan 0.000 0.497 26 E N 0.304 120.392 120.200 -0.186 0.000 2.344 26 E HA 0.294 4.644 4.350 0.000 0.000 0.270 26 E C 0.604 177.087 176.600 -0.196 0.000 1.021 26 E CA -0.355 55.754 56.400 -0.484 0.000 0.887 26 E CB 0.325 29.780 29.700 -0.409 0.000 0.997 26 E HN 0.682 nan 8.360 nan 0.000 0.429 27 I N 1.560 122.035 120.570 -0.157 0.000 2.882 27 I HA 0.210 4.380 4.170 0.000 0.000 0.286 27 I C 0.302 176.339 176.117 -0.134 0.000 1.139 27 I CA -0.730 60.505 61.300 -0.107 0.000 1.379 27 I CB 1.031 38.962 38.000 -0.116 0.000 1.410 27 I HN 0.531 nan 8.210 nan 0.000 0.594 28 S N 5.773 121.372 115.700 -0.169 0.000 2.544 28 S HA 0.237 4.707 4.470 0.000 0.000 0.290 28 S C -2.208 172.167 174.600 -0.375 0.000 1.276 28 S CA -0.222 57.839 58.200 -0.231 0.000 1.075 28 S CB -0.476 62.630 63.200 -0.155 0.000 0.849 28 S HN 0.823 nan 8.310 nan 0.000 0.494 29 P HA 0.012 nan 4.420 nan 0.000 0.264 29 P C 0.158 177.128 177.300 -0.550 0.000 1.183 29 P CA 0.411 62.914 63.100 -0.996 0.000 0.763 29 P CB 0.106 31.153 31.700 -1.089 0.000 0.807 30 H N -0.089 118.891 119.070 -0.150 0.000 2.958 30 H HA -0.142 4.414 4.556 0.000 0.000 0.274 30 H C 0.922 176.182 175.328 -0.113 0.000 1.184 30 H CA 1.229 57.220 56.048 -0.094 0.000 1.143 30 H CB -2.239 27.484 29.762 -0.064 0.000 1.297 30 H HN 0.542 nan 8.280 nan 0.000 0.356 31 S N -0.321 115.323 115.700 -0.094 0.000 2.593 31 S HA 0.147 4.617 4.470 0.000 0.000 0.217 31 S C 1.003 175.517 174.600 -0.144 0.000 0.966 31 S CA -0.102 58.040 58.200 -0.097 0.000 0.914 31 S CB 0.429 63.558 63.200 -0.117 0.000 0.776 31 S HN 0.408 nan 8.310 nan 0.000 0.523 32 R N 1.558 121.913 120.500 -0.242 0.000 2.681 32 R HA 0.283 4.623 4.340 0.000 0.000 0.277 32 R C -2.428 173.467 176.300 -0.676 0.000 1.563 32 R CA -1.496 54.250 56.100 -0.590 0.000 1.673 32 R CB 0.982 30.922 30.300 -0.601 0.000 1.258 32 R HN 0.251 nan 8.270 nan 0.000 0.650 33 P HA -0.153 nan 4.420 nan 0.000 0.236 33 P C 0.290 177.590 177.300 -0.001 0.000 1.172 33 P CA 1.004 64.058 63.100 -0.077 0.000 0.759 33 P CB 0.044 31.761 31.700 0.027 0.000 0.843 34 Y N -3.632 116.758 120.300 0.149 0.000 2.497 34 Y HA 0.325 4.875 4.550 0.000 0.000 0.265 34 Y C 1.177 177.234 175.900 0.261 0.000 1.111 34 Y CA -0.918 57.298 58.100 0.193 0.000 1.288 34 Y CB -1.106 37.465 38.460 0.185 0.000 1.082 34 Y HN -0.270 nan 8.280 nan 0.000 0.536 35 M N 2.084 121.753 119.600 0.115 0.000 2.249 35 M HA 0.329 4.809 4.480 0.000 0.000 0.340 35 M C -0.023 176.565 176.300 0.480 0.000 1.166 35 M CA -0.250 55.245 55.300 0.325 0.000 1.115 35 M CB 0.251 32.911 32.600 0.100 0.000 1.606 35 M HN 0.406 nan 8.290 nan 0.000 0.448 36 A N 4.261 127.427 122.820 0.577 0.000 2.356 36 A HA 0.526 4.847 4.320 0.000 0.000 0.310 36 A C -1.559 176.357 177.584 0.553 0.000 1.075 36 A CA -0.610 51.716 52.037 0.483 0.000 0.746 36 A CB 0.854 20.049 19.000 0.326 0.000 1.221 36 A HN 0.722 nan 8.150 nan 0.000 0.443 37 Y N 2.561 122.922 120.300 0.101 0.000 2.404 37 Y HA 0.436 4.986 4.550 -0.000 0.000 0.344 37 Y C -0.719 175.231 175.900 0.082 0.000 0.970 37 Y CA -0.221 57.749 58.100 -0.216 0.000 1.180 37 Y CB 0.507 38.474 38.460 -0.821 0.000 1.138 37 Y HN 0.623 nan 8.280 nan 0.000 0.510 38 Y N 6.464 126.685 120.300 -0.132 0.000 2.369 38 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 38 Y C -0.660 175.231 175.900 -0.015 0.000 0.961 38 Y CA -0.718 57.389 58.100 0.011 0.000 1.186 38 Y CB 0.602 39.121 38.460 0.099 0.000 1.139 38 Y HN 0.631 nan 8.280 nan 0.000 0.494 39 E N 6.953 127.150 120.200 -0.004 0.000 2.179 39 E HA 0.445 4.796 4.350 0.000 0.000 0.275 39 E C -1.565 174.995 176.600 -0.067 0.000 0.945 39 E CA -0.796 55.493 56.400 -0.184 0.000 0.792 39 E CB 1.313 31.000 29.700 -0.022 0.000 1.125 39 E HN 0.625 nan 8.360 nan 0.000 0.397 40 F N 1.185 120.979 119.950 -0.260 0.000 2.686 40 F HA 0.533 5.059 4.527 -0.000 0.000 0.311 40 F C -1.798 173.937 175.800 -0.107 0.000 1.128 40 F CA -1.304 56.591 58.000 -0.174 0.000 0.946 40 F CB 0.885 39.730 39.000 -0.258 0.000 1.336 40 F HN 0.143 nan 8.300 nan 0.000 0.457 41 L N 2.150 123.452 121.223 0.132 0.000 2.313 41 L HA 0.711 5.051 4.340 0.000 0.000 0.283 41 L C 0.322 177.271 176.870 0.132 0.000 1.013 41 L CA -0.960 53.912 54.840 0.054 0.000 0.816 41 L CB 1.143 43.225 42.059 0.038 0.000 1.236 41 L HN 1.019 nan 8.230 nan 0.000 0.419 42 K N 2.156 122.608 120.400 0.087 0.000 2.149 42 K HA 0.467 4.787 4.320 0.000 0.000 0.245 42 K C 0.195 176.829 176.600 0.057 0.000 1.024 42 K CA -0.522 55.823 56.287 0.097 0.000 0.899 42 K CB 0.189 32.730 32.500 0.068 0.000 1.038 42 K HN 0.424 nan 8.250 nan 0.000 0.496 43 V N 0.843 120.788 119.914 0.051 0.000 2.678 43 V HA 0.277 4.397 4.120 0.000 0.000 0.304 43 V C 1.490 177.599 176.094 0.024 0.000 1.086 43 V CA 0.499 62.819 62.300 0.035 0.000 1.246 43 V CB -0.877 30.964 31.823 0.029 0.000 0.861 43 V HN 1.788 nan 8.190 nan 0.000 0.491 44 G N 3.337 112.149 108.800 0.021 0.000 2.363 44 G HA2 0.183 4.143 3.960 0.000 0.000 0.286 44 G HA3 0.183 4.143 3.960 0.000 0.000 0.286 44 G C 1.049 175.955 174.900 0.010 0.000 0.975 44 G CA 0.678 45.786 45.100 0.014 0.000 1.309 44 G HN 2.376 nan 8.290 nan 0.000 0.491 45 G N 0.530 109.335 108.800 0.010 0.000 3.700 45 G HA2 -0.190 3.771 3.960 0.000 0.000 0.211 45 G HA3 -0.190 3.771 3.960 0.000 0.000 0.211 45 G C 0.626 175.522 174.900 -0.007 0.000 1.777 45 G CA 0.604 45.705 45.100 0.002 0.000 1.460 45 G HN 1.352 nan 8.290 nan 0.000 0.615 46 K N 2.828 123.221 120.400 -0.012 0.000 2.441 46 K HA 0.382 4.702 4.320 0.000 0.000 0.273 46 K C 0.746 177.307 176.600 -0.065 0.000 1.090 46 K CA 1.029 57.297 56.287 -0.031 0.000 1.158 46 K CB -0.040 32.443 32.500 -0.029 0.000 0.847 46 K HN 0.847 nan 8.250 nan 0.000 0.483 47 K N 5.474 125.829 120.400 -0.075 0.000 2.368 47 K HA 0.142 4.462 4.320 0.000 0.000 0.282 47 K C 0.120 176.592 176.600 -0.213 0.000 1.035 47 K CA 0.108 56.320 56.287 -0.126 0.000 0.973 47 K CB 0.392 32.847 32.500 -0.075 0.000 0.957 47 K HN 0.498 nan 8.250 nan 0.000 0.474 48 M N 1.558 120.883 119.600 -0.459 0.000 2.690 48 M HA 0.729 5.209 4.480 0.000 0.000 0.302 48 M C -0.695 175.067 176.300 -0.896 0.000 1.234 48 M CA -1.168 53.708 55.300 -0.707 0.000 0.853 48 M CB 1.749 33.736 32.600 -1.022 0.000 1.748 48 M HN 0.792 nan 8.290 nan 0.000 0.469 49 F N -0.590 118.857 119.950 -0.840 0.000 2.613 49 F HA 0.831 5.358 4.527 -0.000 0.000 0.310 49 F C -1.590 173.956 175.800 -0.423 0.000 1.085 49 F CA -0.868 56.656 58.000 -0.793 0.000 0.945 49 F CB 1.207 39.677 39.000 -0.884 0.000 1.298 49 F HN 0.531 nan 8.300 nan 0.000 0.455 50 c N 1.325 119.835 118.600 -0.149 0.000 2.971 50 c HA 0.923 5.494 4.570 0.000 0.000 0.310 50 c C 0.795 175.069 174.090 0.306 0.000 1.285 50 c CA -0.283 56.083 56.329 0.062 0.000 1.593 50 c CB 1.700 44.328 42.510 0.197 0.000 2.076 50 c HN 1.263 nan 8.230 nan 0.000 0.472 51 G N -0.241 108.784 108.800 0.374 0.000 2.588 51 G HA2 0.681 4.642 3.960 0.000 0.000 0.281 51 G HA3 0.681 4.642 3.960 0.000 0.000 0.281 51 G C -0.121 175.028 174.900 0.415 0.000 1.236 51 G CA 0.400 45.798 45.100 0.498 0.000 0.969 51 G HN 1.374 nan 8.290 nan 0.000 0.504 52 G N -1.848 107.220 108.800 0.446 0.000 2.428 52 G HA2 0.660 4.620 3.960 0.000 0.000 0.304 52 G HA3 0.660 4.620 3.960 0.000 0.000 0.304 52 G C -1.555 173.641 174.900 0.493 0.000 1.303 52 G CA -0.326 44.977 45.100 0.337 0.000 0.825 52 G HN 1.415 nan 8.290 nan 0.000 0.484 53 F N -1.705 118.372 119.950 0.212 0.000 2.641 53 F HA 0.757 5.285 4.527 0.001 0.000 0.308 53 F C -1.181 174.730 175.800 0.185 0.000 1.105 53 F CA -1.534 56.617 58.000 0.252 0.000 0.964 53 F CB 1.462 40.615 39.000 0.255 0.000 1.294 53 F HN 0.520 nan 8.300 nan 0.000 0.442 54 L N 3.527 124.948 121.223 0.329 0.000 2.410 54 L HA 0.415 4.755 4.340 0.000 0.000 0.273 54 L C 0.630 177.638 176.870 0.230 0.000 1.144 54 L CA 0.147 55.108 54.840 0.202 0.000 0.863 54 L CB 1.281 43.473 42.059 0.221 0.000 1.140 54 L HN 0.779 nan 8.230 nan 0.000 0.463 55 V N 1.506 121.492 119.914 0.119 0.000 3.212 55 V HA 0.478 4.598 4.120 0.000 0.000 0.244 55 V C 0.934 177.093 176.094 0.108 0.000 1.151 55 V CA -0.079 62.301 62.300 0.134 0.000 1.119 55 V CB -0.109 31.750 31.823 0.061 0.000 0.838 55 V HN 0.733 nan 8.190 nan 0.000 0.470 56 R N -0.191 120.385 120.500 0.126 0.000 2.831 56 R HA 0.496 4.836 4.340 0.000 0.000 0.266 56 R C 0.386 176.774 176.300 0.146 0.000 1.051 56 R CA -0.333 55.846 56.100 0.132 0.000 0.943 56 R CB 0.919 31.307 30.300 0.147 0.000 1.228 56 R HN -0.023 nan 8.270 nan 0.000 0.467 57 D N 0.509 120.980 120.400 0.118 0.000 2.133 57 D HA -0.156 4.484 4.640 0.000 0.000 0.195 57 D C 0.674 176.995 176.300 0.034 0.000 0.997 57 D CA 1.573 55.617 54.000 0.074 0.000 0.840 57 D CB 0.277 41.111 40.800 0.057 0.000 0.947 57 D HN 0.248 nan 8.370 nan 0.000 0.452 58 K N -1.497 118.921 120.400 0.029 0.000 2.358 58 K HA 0.137 4.457 4.320 0.000 0.000 0.197 58 K C -0.530 175.785 176.600 -0.475 0.000 1.025 58 K CA -0.148 56.008 56.287 -0.218 0.000 1.104 58 K CB 0.418 32.730 32.500 -0.315 0.000 0.855 58 K HN -0.065 nan 8.250 nan 0.000 0.531 59 F N 0.180 120.094 119.950 -0.060 0.000 2.518 59 F HA 0.349 4.876 4.527 0.001 0.000 0.323 59 F C -0.514 175.216 175.800 -0.117 0.000 1.129 59 F CA -1.027 56.912 58.000 -0.101 0.000 0.920 59 F CB 1.801 40.724 39.000 -0.127 0.000 1.160 59 F HN -0.416 nan 8.300 nan 0.000 0.440 60 V N 4.920 124.827 119.914 -0.013 0.000 2.495 60 V HA 0.427 4.547 4.120 0.000 0.000 0.298 60 V C -0.425 175.535 176.094 -0.225 0.000 1.031 60 V CA -0.761 61.466 62.300 -0.121 0.000 0.871 60 V CB 1.960 33.711 31.823 -0.120 0.000 0.988 60 V HN 0.505 nan 8.190 nan 0.000 0.432 61 L N 4.089 125.029 121.223 -0.471 0.000 2.334 61 L HA 0.764 5.104 4.340 0.000 0.000 0.277 61 L C 0.353 176.970 176.870 -0.423 0.000 1.075 61 L CA 0.920 55.445 54.840 -0.525 0.000 0.804 61 L CB 1.885 43.426 42.059 -0.864 0.000 1.174 61 L HN 0.886 nan 8.230 nan 0.000 0.438 62 T N 1.572 115.991 114.554 -0.224 0.000 2.626 62 T HA 0.767 5.118 4.350 0.000 0.000 0.299 62 T C -1.586 173.045 174.700 -0.114 0.000 1.181 62 T CA -0.077 61.961 62.100 -0.103 0.000 1.053 62 T CB 0.991 69.796 68.868 -0.106 0.000 1.566 62 T HN 0.640 nan 8.240 nan 0.000 0.486 63 A N 0.554 123.282 122.820 -0.152 0.000 2.309 63 A HA 0.738 5.058 4.320 0.000 0.000 0.298 63 A C 1.454 178.799 177.584 -0.398 0.000 1.165 63 A CA 0.237 52.111 52.037 -0.271 0.000 0.821 63 A CB 0.443 19.216 19.000 -0.378 0.000 1.102 63 A HN 1.251 nan 8.150 nan 0.000 0.500 64 A N 1.414 123.953 122.820 -0.467 0.000 2.024 64 A HA -0.185 4.135 4.320 0.000 0.000 0.220 64 A C 1.702 178.868 177.584 -0.698 0.000 1.164 64 A CA 1.835 53.462 52.037 -0.682 0.000 0.643 64 A CB -0.968 17.367 19.000 -1.108 0.000 0.806 64 A HN 1.079 nan 8.150 nan 0.000 0.451 65 H N -2.436 116.339 119.070 -0.491 0.000 2.556 65 H HA 0.051 4.607 4.556 0.000 0.000 0.268 65 H C 0.122 175.362 175.328 -0.146 0.000 0.996 65 H CA 0.813 56.749 56.048 -0.188 0.000 1.157 65 H CB -0.678 29.101 29.762 0.029 0.000 1.355 65 H HN 0.345 nan 8.280 nan 0.000 0.597 66 c N 3.766 122.074 118.600 -0.486 0.000 2.700 66 c HA 0.309 4.879 4.570 0.000 0.000 0.529 66 c C 0.387 174.019 174.090 -0.764 0.000 1.093 66 c CA -0.734 55.269 56.329 -0.544 0.000 1.320 66 c CB -1.433 40.856 42.510 -0.368 0.000 1.478 66 c HN 0.263 nan 8.230 nan 0.000 0.598 67 K N 1.437 121.526 120.400 -0.519 0.000 2.159 67 K HA 0.762 5.082 4.320 0.000 0.000 0.266 67 K C 0.307 176.693 176.600 -0.357 0.000 0.975 67 K CA 0.274 56.335 56.287 -0.377 0.000 0.865 67 K CB 2.106 34.518 32.500 -0.147 0.000 1.087 67 K HN 0.687 nan 8.250 nan 0.000 0.446 68 G N -0.124 108.542 108.800 -0.223 0.000 2.430 68 G HA2 0.491 4.451 3.960 0.000 0.000 0.300 68 G HA3 0.491 4.451 3.960 0.000 0.000 0.300 68 G C -1.309 173.642 174.900 0.085 0.000 1.330 68 G CA -0.678 44.444 45.100 0.038 0.000 0.813 68 G HN 0.659 nan 8.290 nan 0.000 0.487 69 R N -1.184 119.391 120.500 0.126 0.000 2.553 69 R HA 0.949 5.289 4.340 0.000 0.000 0.263 69 R C 1.161 177.531 176.300 0.117 0.000 1.066 69 R CA 0.945 57.103 56.100 0.095 0.000 1.135 69 R CB -0.776 29.565 30.300 0.068 0.000 1.148 69 R HN 2.845 nan 8.270 nan 0.000 0.558 70 S N 0.213 115.965 115.700 0.087 0.000 3.484 70 S HA -0.120 4.350 4.470 0.000 0.000 0.384 70 S C 0.454 175.128 174.600 0.124 0.000 0.932 70 S CA 1.296 59.545 58.200 0.082 0.000 1.293 70 S CB -1.799 61.436 63.200 0.059 0.000 0.919 70 S HN 0.743 nan 8.310 nan 0.000 0.540 71 M N 1.495 121.185 119.600 0.150 0.000 2.233 71 M HA 0.470 4.950 4.480 0.000 0.000 0.350 71 M C 0.575 176.991 176.300 0.194 0.000 1.176 71 M CA 0.395 55.842 55.300 0.246 0.000 1.150 71 M CB 1.190 33.942 32.600 0.253 0.000 1.530 71 M HN 0.527 nan 8.290 nan 0.000 0.459 72 T N 1.732 116.445 114.554 0.264 0.000 2.932 72 T HA 0.525 4.875 4.350 0.000 0.000 0.318 72 T C -1.349 173.498 174.700 0.245 0.000 1.265 72 T CA -0.646 61.564 62.100 0.182 0.000 1.036 72 T CB 2.006 70.948 68.868 0.123 0.000 1.209 72 T HN 0.379 nan 8.240 nan 0.000 0.484 73 V N 2.572 122.580 119.914 0.157 0.000 2.487 73 V HA 0.580 4.700 4.120 0.000 0.000 0.298 73 V C -0.147 176.021 176.094 0.125 0.000 1.028 73 V CA -0.627 61.768 62.300 0.159 0.000 0.860 73 V CB 2.154 34.030 31.823 0.089 0.000 0.991 73 V HN 1.014 nan 8.190 nan 0.000 0.427 74 T N 6.747 121.389 114.554 0.146 0.000 2.771 74 T HA 0.708 5.058 4.350 0.000 0.000 0.281 74 T C -0.336 174.442 174.700 0.131 0.000 0.982 74 T CA -0.222 61.934 62.100 0.092 0.000 0.978 74 T CB 0.809 69.684 68.868 0.011 0.000 0.930 74 T HN 0.337 nan 8.240 nan 0.000 0.447 75 L N 1.380 122.673 121.223 0.117 0.000 2.322 75 L HA 0.722 5.062 4.340 0.000 0.000 0.269 75 L C 1.307 178.261 176.870 0.141 0.000 1.012 75 L CA -0.996 53.936 54.840 0.154 0.000 0.815 75 L CB 1.306 43.441 42.059 0.127 0.000 1.295 75 L HN 0.872 nan 8.230 nan 0.000 0.438 76 G N 0.840 109.746 108.800 0.177 0.000 2.160 76 G HA2 -0.181 3.779 3.960 0.000 0.000 0.251 76 G HA3 -0.181 3.779 3.960 0.000 0.000 0.251 76 G C 0.120 175.191 174.900 0.285 0.000 1.008 76 G CA 0.170 45.373 45.100 0.171 0.000 0.724 76 G HN 0.926 nan 8.290 nan 0.000 0.514 77 A N -1.208 121.802 122.820 0.315 0.000 2.293 77 A HA 0.820 5.140 4.320 0.000 0.000 0.302 77 A C 0.562 178.371 177.584 0.374 0.000 1.119 77 A CA 0.751 52.971 52.037 0.305 0.000 0.823 77 A CB 1.034 20.125 19.000 0.152 0.000 1.097 77 A HN 0.789 nan 8.150 nan 0.000 0.491 78 H N 1.055 120.206 119.070 0.135 0.000 2.249 78 H HA 0.187 4.743 4.556 0.001 0.000 0.261 78 H C 0.358 175.769 175.328 0.138 0.000 0.976 78 H CA 0.857 56.920 56.048 0.025 0.000 1.322 78 H CB 0.134 29.764 29.762 -0.220 0.000 1.418 78 H HN 0.606 nan 8.280 nan 0.000 0.561 79 N N 0.953 119.656 118.700 0.005 0.000 2.415 79 N HA 0.005 4.745 4.740 0.000 0.000 0.246 79 N C 0.737 176.187 175.510 -0.099 0.000 1.078 79 N CA 0.147 53.163 53.050 -0.057 0.000 0.942 79 N CB 0.254 38.721 38.487 -0.033 0.000 1.140 79 N HN 0.310 nan 8.380 nan 0.000 0.501 80 I N 3.215 123.638 120.570 -0.245 0.000 2.756 80 I HA 0.006 4.176 4.170 0.000 0.000 0.262 80 I C 1.483 177.347 176.117 -0.421 0.000 1.225 80 I CA 1.050 62.029 61.300 -0.535 0.000 1.472 80 I CB -0.774 36.412 38.000 -1.357 0.000 1.094 80 I HN 0.586 nan 8.210 nan 0.000 0.454 81 K N 0.542 120.774 120.400 -0.281 0.000 2.437 81 K HA 0.416 4.736 4.320 0.000 0.000 0.198 81 K C 0.289 176.818 176.600 -0.118 0.000 1.024 81 K CA 0.301 56.471 56.287 -0.195 0.000 1.148 81 K CB 0.328 32.737 32.500 -0.152 0.000 0.860 81 K HN 0.505 nan 8.250 nan 0.000 0.515 82 A N 0.721 123.479 122.820 -0.102 0.000 2.374 82 A HA 0.580 4.900 4.320 0.000 0.000 0.317 82 A C -0.504 177.052 177.584 -0.048 0.000 1.094 82 A CA -0.837 51.167 52.037 -0.055 0.000 0.765 82 A CB 0.850 19.835 19.000 -0.024 0.000 1.268 82 A HN 0.153 nan 8.150 nan 0.000 0.438 83 K N 2.175 122.555 120.400 -0.032 0.000 2.237 83 K HA 0.402 4.722 4.320 0.000 0.000 0.283 83 K C -0.290 176.308 176.600 -0.004 0.000 1.080 83 K CA 0.325 56.599 56.287 -0.022 0.000 0.965 83 K CB -0.677 31.812 32.500 -0.018 0.000 1.098 83 K HN 0.771 nan 8.250 nan 0.000 0.434 84 E N 1.630 121.834 120.200 0.006 0.000 2.179 84 E HA 0.343 4.693 4.350 0.000 0.000 0.275 84 E C 1.504 178.115 176.600 0.019 0.000 0.945 84 E CA 0.118 56.537 56.400 0.032 0.000 0.792 84 E CB 1.555 31.301 29.700 0.077 0.000 1.125 84 E HN 0.687 nan 8.360 nan 0.000 0.397 85 E N 1.609 121.816 120.200 0.013 0.000 2.118 85 E HA -0.208 4.143 4.350 0.000 0.000 0.195 85 E C 1.857 178.447 176.600 -0.017 0.000 0.992 85 E CA 2.118 58.516 56.400 -0.004 0.000 0.804 85 E CB -1.106 28.589 29.700 -0.008 0.000 0.741 85 E HN 0.684 nan 8.360 nan 0.000 0.458 86 T N -1.470 113.066 114.554 -0.030 0.000 2.977 86 T HA -0.064 4.286 4.350 0.000 0.000 0.271 86 T C 1.180 175.865 174.700 -0.025 0.000 1.105 86 T CA 0.682 62.732 62.100 -0.083 0.000 1.116 86 T CB -0.221 68.497 68.868 -0.249 0.000 0.878 86 T HN 0.550 nan 8.240 nan 0.000 0.509 87 Q N 1.183 120.992 119.800 0.016 0.000 2.373 87 Q HA 0.302 4.642 4.340 0.000 0.000 0.255 87 Q C -0.434 175.576 176.000 0.017 0.000 0.980 87 Q CA 0.238 56.059 55.803 0.029 0.000 0.882 87 Q CB 0.501 29.250 28.738 0.018 0.000 1.249 87 Q HN 0.522 nan 8.270 nan 0.000 0.438 88 Q N 1.508 121.325 119.800 0.028 0.000 2.533 88 Q HA 0.288 4.629 4.340 0.000 0.000 0.251 88 Q C -1.258 174.760 176.000 0.029 0.000 0.966 88 Q CA -0.256 55.560 55.803 0.023 0.000 0.714 88 Q CB 1.413 30.167 28.738 0.026 0.000 1.284 88 Q HN 0.432 nan 8.270 nan 0.000 0.478 89 I N 2.736 123.317 120.570 0.018 0.000 2.278 89 I HA 0.221 4.391 4.170 0.000 0.000 0.296 89 I C 0.107 176.238 176.117 0.023 0.000 1.121 89 I CA -0.382 60.931 61.300 0.023 0.000 1.267 89 I CB -0.384 37.622 38.000 0.010 0.000 1.447 89 I HN 0.398 nan 8.210 nan 0.000 0.509 90 I N 6.942 127.530 120.570 0.029 0.000 2.339 90 I HA 0.461 4.632 4.170 0.000 0.000 0.290 90 I C -2.251 173.878 176.117 0.020 0.000 0.994 90 I CA -2.607 58.701 61.300 0.014 0.000 1.191 90 I CB 1.086 39.086 38.000 -0.000 0.000 1.343 90 I HN 0.458 nan 8.210 nan 0.000 0.458 91 P HA 0.253 nan 4.420 nan 0.000 0.272 91 P C -0.359 176.940 177.300 -0.002 0.000 1.230 91 P CA -0.231 62.883 63.100 0.023 0.000 0.788 91 P CB 0.574 32.284 31.700 0.017 0.000 0.949 92 V N 1.742 121.660 119.914 0.007 0.000 2.546 92 V HA 0.299 4.419 4.120 0.000 0.000 0.284 92 V C 1.349 177.421 176.094 -0.037 0.000 1.050 92 V CA 0.419 62.697 62.300 -0.036 0.000 0.981 92 V CB 0.566 32.367 31.823 -0.037 0.000 0.990 92 V HN 0.710 nan 8.190 nan 0.000 0.474 93 A N 4.597 127.376 122.820 -0.068 0.000 1.911 93 A HA 0.221 4.541 4.320 0.000 0.000 0.212 93 A C 0.990 178.548 177.584 -0.044 0.000 1.189 93 A CA 0.707 52.711 52.037 -0.055 0.000 0.639 93 A CB 0.194 19.149 19.000 -0.074 0.000 0.839 93 A HN 0.645 nan 8.150 nan 0.000 0.449 94 K N -0.532 119.834 120.400 -0.057 0.000 2.553 94 K HA 0.572 4.893 4.320 0.000 0.000 0.250 94 K C -1.530 175.049 176.600 -0.036 0.000 0.953 94 K CA -0.395 55.875 56.287 -0.029 0.000 0.800 94 K CB 1.875 34.373 32.500 -0.003 0.000 1.243 94 K HN 0.236 nan 8.250 nan 0.000 0.435 95 A N 3.513 126.317 122.820 -0.028 0.000 2.276 95 A HA 0.499 4.820 4.320 0.000 0.000 0.300 95 A C -0.377 177.213 177.584 0.011 0.000 1.235 95 A CA -0.577 51.435 52.037 -0.041 0.000 0.867 95 A CB 0.161 19.126 19.000 -0.059 0.000 1.137 95 A HN 0.488 nan 8.150 nan 0.000 0.527 96 I N 4.888 125.486 120.570 0.046 0.000 2.557 96 I HA 0.277 4.448 4.170 0.000 0.000 0.277 96 I C -2.289 173.944 176.117 0.194 0.000 1.106 96 I CA -2.099 59.276 61.300 0.124 0.000 1.180 96 I CB 0.052 38.138 38.000 0.143 0.000 1.392 96 I HN 0.709 nan 8.210 nan 0.000 0.506 97 P HA 0.057 nan 4.420 nan 0.000 0.272 97 P C 0.052 177.404 177.300 0.088 0.000 1.223 97 P CA -0.111 63.011 63.100 0.038 0.000 0.784 97 P CB 0.496 32.172 31.700 -0.041 0.000 0.923 98 H N 4.156 123.093 119.070 -0.221 0.000 3.034 98 H HA 0.002 4.559 4.556 0.000 0.000 0.324 98 H C -1.121 174.114 175.328 -0.155 0.000 1.015 98 H CA -0.726 55.022 56.048 -0.500 0.000 1.429 98 H CB 0.578 29.869 29.762 -0.784 0.000 1.429 98 H HN 0.254 nan 8.280 nan 0.000 0.585 99 P HA -0.075 nan 4.420 nan 0.000 0.228 99 P C 0.110 177.435 177.300 0.041 0.000 1.151 99 P CA 0.862 63.914 63.100 -0.080 0.000 0.770 99 P CB 0.453 32.097 31.700 -0.094 0.000 0.786 100 D N -1.744 118.780 120.400 0.208 0.000 2.424 100 D HA 0.024 4.664 4.640 0.000 0.000 0.220 100 D C 0.264 176.662 176.300 0.164 0.000 1.150 100 D CA -0.525 53.593 54.000 0.197 0.000 0.831 100 D CB -0.564 40.367 40.800 0.218 0.000 0.981 100 D HN 0.172 nan 8.370 nan 0.000 0.500 101 Y N 2.372 122.704 120.300 0.052 0.000 2.620 101 Y HA 0.133 4.683 4.550 0.000 0.000 0.330 101 Y C -0.006 175.888 175.900 -0.010 0.000 1.186 101 Y CA -0.179 57.914 58.100 -0.012 0.000 1.467 101 Y CB 0.312 38.756 38.460 -0.027 0.000 1.262 101 Y HN -0.234 nan 8.280 nan 0.000 0.550 102 N N 8.173 126.439 118.700 -0.723 0.000 2.483 102 N HA 0.355 5.095 4.740 0.000 0.000 0.267 102 N C -2.401 172.551 175.510 -0.930 0.000 0.998 102 N CA -2.622 50.035 53.050 -0.655 0.000 0.918 102 N CB 1.891 40.196 38.487 -0.303 0.000 1.215 102 N HN 0.293 nan 8.380 nan 0.000 0.500 103 P HA -0.074 nan 4.420 nan 0.000 0.218 103 P C 0.339 177.479 177.300 -0.267 0.000 1.148 103 P CA 1.054 63.874 63.100 -0.467 0.000 0.822 103 P CB 0.449 32.038 31.700 -0.185 0.000 0.784 104 D N -0.138 120.119 120.400 -0.239 0.000 2.144 104 D HA -0.143 4.498 4.640 0.000 0.000 0.199 104 D C 0.984 177.164 176.300 -0.201 0.000 0.984 104 D CA 1.550 55.444 54.000 -0.176 0.000 0.834 104 D CB -0.452 40.267 40.800 -0.135 0.000 0.955 104 D HN 0.401 nan 8.370 nan 0.000 0.465 105 D N -1.493 118.777 120.400 -0.217 0.000 2.500 105 D HA 0.059 4.699 4.640 0.000 0.000 0.217 105 D C 0.071 176.250 176.300 -0.202 0.000 1.159 105 D CA -0.345 53.522 54.000 -0.222 0.000 0.828 105 D CB -0.117 40.604 40.800 -0.133 0.000 1.039 105 D HN -0.083 nan 8.370 nan 0.000 0.512 106 R N 0.239 120.636 120.500 -0.172 0.000 3.333 106 R HA -0.131 4.210 4.340 0.000 0.000 0.256 106 R C -0.553 175.808 176.300 0.103 0.000 1.010 106 R CA 0.541 56.667 56.100 0.044 0.000 0.680 106 R CB -2.624 27.763 30.300 0.144 0.000 1.102 106 R HN 0.113 nan 8.270 nan 0.000 0.440 107 S N 0.955 116.648 115.700 -0.011 0.000 2.562 107 S HA 0.093 4.564 4.470 0.000 0.000 0.281 107 S C 0.656 175.303 174.600 0.079 0.000 1.333 107 S CA -0.004 58.209 58.200 0.022 0.000 1.052 107 S CB 0.533 63.712 63.200 -0.035 0.000 0.884 107 S HN 0.557 nan 8.310 nan 0.000 0.506 108 N N 1.243 119.977 118.700 0.056 0.000 2.688 108 N HA -0.187 4.553 4.740 0.000 0.000 0.258 108 N C -1.256 174.150 175.510 -0.174 0.000 1.016 108 N CA 0.363 53.319 53.050 -0.156 0.000 0.747 108 N CB -0.847 37.462 38.487 -0.298 0.000 0.895 108 N HN 0.511 nan 8.380 nan 0.000 0.543 109 D N 1.049 121.409 120.400 -0.066 0.000 2.551 109 D HA 0.407 5.047 4.640 0.000 0.000 0.223 109 D C -0.423 175.723 176.300 -0.256 0.000 1.144 109 D CA 0.090 54.065 54.000 -0.043 0.000 1.025 109 D CB 0.016 40.916 40.800 0.168 0.000 1.085 109 D HN 0.506 nan 8.370 nan 0.000 0.506 110 I N 2.097 122.430 120.570 -0.395 0.000 2.775 110 I HA 0.426 4.596 4.170 0.000 0.000 0.295 110 I C -1.846 174.130 176.117 -0.235 0.000 1.287 110 I CA -0.809 60.283 61.300 -0.348 0.000 1.029 110 I CB 1.776 39.437 38.000 -0.565 0.000 1.282 110 I HN 0.151 nan 8.210 nan 0.000 0.426 111 M N 7.495 127.033 119.600 -0.103 0.000 2.371 111 M HA 0.519 4.999 4.480 0.000 0.000 0.287 111 M C -2.188 174.122 176.300 0.017 0.000 1.149 111 M CA -0.518 54.775 55.300 -0.012 0.000 0.929 111 M CB 2.123 34.632 32.600 -0.152 0.000 1.683 111 M HN 0.517 nan 8.290 nan 0.000 0.470 112 L N 4.733 126.017 121.223 0.103 0.000 2.325 112 L HA 0.581 4.921 4.340 0.000 0.000 0.279 112 L C -1.220 175.634 176.870 -0.025 0.000 1.054 112 L CA -0.676 54.178 54.840 0.023 0.000 0.804 112 L CB 1.636 43.708 42.059 0.023 0.000 1.200 112 L HN 0.666 nan 8.230 nan 0.000 0.436 113 L N 2.642 123.818 121.223 -0.079 0.000 2.316 113 L HA 0.315 4.655 4.340 0.000 0.000 0.280 113 L C -0.207 176.549 176.870 -0.191 0.000 1.006 113 L CA -0.552 54.189 54.840 -0.164 0.000 0.836 113 L CB 1.495 43.368 42.059 -0.310 0.000 1.221 113 L HN 0.321 nan 8.230 nan 0.000 0.418 114 K N 4.831 125.094 120.400 -0.228 0.000 2.312 114 K HA 0.478 4.798 4.320 0.000 0.000 0.287 114 K C -0.151 176.242 176.600 -0.345 0.000 1.062 114 K CA -0.307 55.673 56.287 -0.511 0.000 0.934 114 K CB 0.191 32.486 32.500 -0.343 0.000 1.027 114 K HN 0.471 nan 8.250 nan 0.000 0.478 115 L N 3.920 124.916 121.223 -0.378 0.000 2.439 115 L HA 0.253 4.593 4.340 0.000 0.000 0.261 115 L C 2.199 178.966 176.870 -0.171 0.000 1.153 115 L CA -0.464 54.249 54.840 -0.213 0.000 0.808 115 L CB 1.169 43.126 42.059 -0.170 0.000 1.126 115 L HN 0.629 nan 8.230 nan 0.000 0.460 116 V N -0.352 119.500 119.914 -0.102 0.000 2.759 116 V HA -0.058 4.062 4.120 0.000 0.000 0.256 116 V C 0.721 176.775 176.094 -0.066 0.000 1.080 116 V CA 0.854 63.110 62.300 -0.073 0.000 1.101 116 V CB -1.084 30.713 31.823 -0.044 0.000 0.698 116 V HN 0.995 nan 8.190 nan 0.000 0.477 117 R N -0.807 119.652 120.500 -0.068 0.000 2.680 117 R HA 0.460 4.801 4.340 0.000 0.000 0.269 117 R C -1.096 175.170 176.300 -0.057 0.000 1.026 117 R CA -0.937 55.131 56.100 -0.052 0.000 0.889 117 R CB 0.392 30.673 30.300 -0.031 0.000 1.241 117 R HN 0.080 nan 8.270 nan 0.000 0.463 118 N N 0.508 119.183 118.700 -0.042 0.000 2.345 118 N HA 0.065 4.806 4.740 0.000 0.000 0.243 118 N C -0.302 175.199 175.510 -0.014 0.000 1.246 118 N CA 0.602 53.635 53.050 -0.029 0.000 0.863 118 N CB 0.679 39.162 38.487 -0.007 0.000 1.096 118 N HN 0.707 nan 8.380 nan 0.000 0.446 119 A N 0.876 123.696 122.820 -0.001 0.000 2.388 119 A HA 0.483 4.803 4.320 0.000 0.000 0.257 119 A C 0.665 178.260 177.584 0.019 0.000 1.095 119 A CA -0.506 51.541 52.037 0.015 0.000 0.791 119 A CB -0.113 18.908 19.000 0.035 0.000 1.029 119 A HN 0.718 nan 8.150 nan 0.000 0.489 120 K N 0.972 121.382 120.400 0.016 0.000 2.234 120 K HA 0.625 4.945 4.320 0.000 0.000 0.282 120 K C 0.438 177.050 176.600 0.019 0.000 1.039 120 K CA 0.103 56.398 56.287 0.014 0.000 0.928 120 K CB -0.026 32.478 32.500 0.006 0.000 1.039 120 K HN 1.650 nan 8.250 nan 0.000 0.470 121 R N 1.676 122.189 120.500 0.021 0.000 2.351 121 R HA 0.505 4.845 4.340 0.000 0.000 0.318 121 R C 0.777 177.084 176.300 0.011 0.000 1.055 121 R CA 0.422 56.537 56.100 0.024 0.000 0.968 121 R CB -0.891 29.425 30.300 0.027 0.000 0.974 121 R HN 1.390 nan 8.270 nan 0.000 0.439 122 T N -2.837 111.721 114.554 0.007 0.000 2.742 122 T HA 0.615 4.965 4.350 0.000 0.000 0.282 122 T C 1.556 176.247 174.700 -0.015 0.000 1.025 122 T CA 0.142 62.234 62.100 -0.012 0.000 1.020 122 T CB 1.194 70.042 68.868 -0.033 0.000 1.317 122 T HN 0.797 nan 8.240 nan 0.000 0.538 123 R N -0.417 120.062 120.500 -0.035 0.000 2.241 123 R HA 0.459 4.800 4.340 0.000 0.000 0.224 123 R C 2.089 178.363 176.300 -0.044 0.000 1.101 123 R CA 1.800 57.880 56.100 -0.033 0.000 0.995 123 R CB -1.662 28.613 30.300 -0.043 0.000 0.870 123 R HN 1.038 nan 8.270 nan 0.000 0.463 124 A N -1.040 121.730 122.820 -0.083 0.000 2.382 124 A HA 0.519 4.839 4.320 0.000 0.000 0.228 124 A C 0.070 177.658 177.584 0.007 0.000 1.217 124 A CA 0.498 52.471 52.037 -0.106 0.000 0.923 124 A CB 0.767 19.541 19.000 -0.376 0.000 0.979 124 A HN 0.284 nan 8.150 nan 0.000 0.515 125 V N 2.266 122.194 119.914 0.023 0.000 2.445 125 V HA 0.519 4.639 4.120 0.000 0.000 0.283 125 V C -1.067 175.076 176.094 0.082 0.000 1.014 125 V CA -0.709 61.631 62.300 0.067 0.000 0.852 125 V CB 1.074 32.930 31.823 0.055 0.000 1.021 125 V HN 0.379 nan 8.190 nan 0.000 0.435 126 R N 3.982 124.557 120.500 0.125 0.000 2.698 126 R HA 0.617 4.957 4.340 0.000 0.000 0.275 126 R C -3.089 173.339 176.300 0.213 0.000 1.001 126 R CA -2.193 53.992 56.100 0.141 0.000 0.896 126 R CB 2.718 33.097 30.300 0.133 0.000 1.218 126 R HN 0.288 nan 8.270 nan 0.000 0.462 127 P HA 0.229 nan 4.420 nan 0.000 0.276 127 P C -0.647 176.771 177.300 0.198 0.000 1.244 127 P CA -0.742 62.481 63.100 0.204 0.000 0.801 127 P CB 0.606 32.390 31.700 0.139 0.000 1.006 128 L N 2.457 123.788 121.223 0.179 0.000 2.275 128 L HA 0.322 4.662 4.340 0.000 0.000 0.288 128 L C -0.012 176.868 176.870 0.016 0.000 1.046 128 L CA -0.306 54.499 54.840 -0.057 0.000 0.805 128 L CB -0.290 41.516 42.059 -0.421 0.000 1.193 128 L HN 0.291 nan 8.230 nan 0.000 0.426 129 N N 4.427 123.105 118.700 -0.036 0.000 2.407 129 N HA 0.144 4.885 4.740 0.000 0.000 0.250 129 N C -0.641 174.869 175.510 0.000 0.000 1.236 129 N CA -0.286 52.760 53.050 -0.007 0.000 0.879 129 N CB 0.473 38.946 38.487 -0.024 0.000 1.088 129 N HN 0.522 nan 8.380 nan 0.000 0.450 130 L N 3.044 124.293 121.223 0.043 0.000 2.453 130 L HA 0.316 4.656 4.340 0.000 0.000 0.261 130 L C -1.710 175.170 176.870 0.017 0.000 1.179 130 L CA -1.739 53.136 54.840 0.058 0.000 0.813 130 L CB 0.008 42.109 42.059 0.071 0.000 1.110 130 L HN 0.374 nan 8.230 nan 0.000 0.466 131 P HA 0.131 nan 4.420 nan 0.000 0.274 131 P C -0.953 176.339 177.300 -0.013 0.000 1.231 131 P CA -0.559 62.536 63.100 -0.008 0.000 0.790 131 P CB 0.501 32.198 31.700 -0.006 0.000 0.951 132 R N 1.200 121.682 120.500 -0.030 0.000 2.570 132 R HA 0.067 4.407 4.340 0.000 0.000 0.277 132 R C 2.024 178.290 176.300 -0.056 0.000 1.039 132 R CA 0.254 56.331 56.100 -0.039 0.000 1.065 132 R CB -0.316 29.956 30.300 -0.047 0.000 0.964 132 R HN 0.590 nan 8.270 nan 0.000 0.428 133 R N 3.121 123.593 120.500 -0.047 0.000 2.153 133 R HA -0.242 4.099 4.340 0.000 0.000 0.252 133 R C 1.358 177.596 176.300 -0.104 0.000 1.158 133 R CA 2.464 58.531 56.100 -0.055 0.000 0.975 133 R CB -1.476 28.801 30.300 -0.038 0.000 0.871 133 R HN 0.945 nan 8.270 nan 0.000 0.450 134 N N -0.917 117.702 118.700 -0.136 0.000 2.279 134 N HA 0.413 5.153 4.740 0.000 0.000 0.226 134 N C 0.181 175.431 175.510 -0.433 0.000 1.126 134 N CA 0.223 53.119 53.050 -0.257 0.000 0.846 134 N CB 0.759 39.158 38.487 -0.146 0.000 1.050 134 N HN 0.503 nan 8.380 nan 0.000 0.502 135 A N 1.124 123.779 122.820 -0.275 0.000 2.444 135 A HA 0.109 4.429 4.320 0.000 0.000 0.273 135 A C -0.864 176.564 177.584 -0.259 0.000 1.136 135 A CA -0.210 51.700 52.037 -0.213 0.000 0.799 135 A CB -0.364 18.581 19.000 -0.092 0.000 1.081 135 A HN 0.564 nan 8.150 nan 0.000 0.509 136 H N 1.959 121.027 119.070 -0.003 0.000 2.821 136 H HA 0.325 4.881 4.556 0.000 0.000 0.262 136 H C -0.068 175.257 175.328 -0.006 0.000 1.402 136 H CA -0.346 55.700 56.048 -0.003 0.000 1.293 136 H CB 0.842 30.602 29.762 -0.003 0.000 1.533 136 H HN 0.441 nan 8.280 nan 0.000 0.528 137 V N 3.406 123.363 119.914 0.071 0.000 2.439 137 V HA 0.188 4.309 4.120 0.000 0.000 0.271 137 V C -0.334 175.788 176.094 0.046 0.000 1.040 137 V CA 0.139 62.461 62.300 0.038 0.000 1.002 137 V CB 0.162 31.988 31.823 0.005 0.000 1.000 137 V HN 0.477 nan 8.190 nan 0.000 0.477 138 K N 5.417 125.836 120.400 0.031 0.000 2.477 138 K HA 0.584 4.905 4.320 0.000 0.000 0.255 138 K C -2.822 173.780 176.600 0.004 0.000 0.952 138 K CA -1.576 54.726 56.287 0.025 0.000 0.826 138 K CB 2.228 34.743 32.500 0.025 0.000 1.331 138 K HN 0.652 nan 8.250 nan 0.000 0.437 139 P HA 0.070 nan 4.420 nan 0.000 0.261 139 P C 0.814 178.105 177.300 -0.015 0.000 1.173 139 P CA 1.696 64.792 63.100 -0.008 0.000 0.760 139 P CB 0.255 31.954 31.700 -0.002 0.000 0.783 140 G N 2.418 111.203 108.800 -0.025 0.000 2.284 140 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 140 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 140 G C -0.071 174.809 174.900 -0.033 0.000 1.009 140 G CA -0.387 44.696 45.100 -0.027 0.000 0.625 140 G HN 0.502 nan 8.290 nan 0.000 0.501 141 D N 2.273 122.655 120.400 -0.032 0.000 2.488 141 D HA 0.383 5.023 4.640 0.000 0.000 0.238 141 D C 0.550 176.813 176.300 -0.062 0.000 1.138 141 D CA 0.632 54.611 54.000 -0.035 0.000 0.873 141 D CB 0.586 41.370 40.800 -0.026 0.000 1.183 141 D HN 0.576 nan 8.370 nan 0.000 0.458 142 E N 1.265 121.427 120.200 -0.064 0.000 2.156 142 E HA 0.404 4.755 4.350 0.000 0.000 0.279 142 E C -0.603 175.924 176.600 -0.122 0.000 0.965 142 E CA -0.594 55.737 56.400 -0.114 0.000 0.789 142 E CB 1.222 30.855 29.700 -0.112 0.000 1.098 142 E HN 0.361 nan 8.360 nan 0.000 0.397 143 c N 2.088 120.571 118.600 -0.194 0.000 3.028 143 c HA 0.558 5.128 4.570 0.000 0.000 0.338 143 c C -0.948 172.985 174.090 -0.261 0.000 1.366 143 c CA -0.814 55.437 56.329 -0.131 0.000 1.610 143 c CB 0.729 43.161 42.510 -0.130 0.000 2.063 143 c HN 0.714 nan 8.230 nan 0.000 0.463 144 Y N -0.119 120.154 120.300 -0.044 0.000 2.425 144 Y HA 0.633 5.183 4.550 0.000 0.000 0.344 144 Y C -0.063 175.851 175.900 0.023 0.000 0.969 144 Y CA -0.591 57.507 58.100 -0.003 0.000 1.052 144 Y CB 1.578 40.047 38.460 0.016 0.000 1.215 144 Y HN 0.362 nan 8.280 nan 0.000 0.451 145 V N 2.528 122.564 119.914 0.204 0.000 2.581 145 V HA 0.920 5.040 4.120 0.000 0.000 0.303 145 V C -0.340 175.873 176.094 0.197 0.000 1.041 145 V CA -0.848 61.582 62.300 0.216 0.000 0.907 145 V CB 1.469 33.444 31.823 0.253 0.000 0.994 145 V HN 0.857 nan 8.190 nan 0.000 0.442 146 A N 2.192 125.112 122.820 0.167 0.000 2.454 146 A HA 1.065 5.386 4.320 0.000 0.000 0.302 146 A C -0.069 177.541 177.584 0.042 0.000 1.079 146 A CA -0.044 52.038 52.037 0.074 0.000 0.731 146 A CB 2.116 21.123 19.000 0.012 0.000 1.299 146 A HN 1.617 nan 8.150 nan 0.000 0.413 147 G N -0.983 107.775 108.800 -0.071 0.000 2.349 147 G HA2 0.419 4.379 3.960 0.000 0.000 0.294 147 G HA3 0.419 4.379 3.960 0.000 0.000 0.294 147 G C -0.696 174.156 174.900 -0.081 0.000 1.380 147 G CA -0.463 44.628 45.100 -0.015 0.000 0.811 147 G HN 0.713 nan 8.290 nan 0.000 0.519 148 W N 0.752 122.235 121.300 0.304 0.000 3.127 148 W HA 0.326 4.987 4.660 0.002 0.000 0.344 148 W C 1.277 177.968 176.519 0.286 0.000 1.151 148 W CA -0.063 57.419 57.345 0.228 0.000 1.765 148 W CB 0.754 30.274 29.460 0.100 0.000 1.085 148 W HN 0.808 nan 8.180 nan 0.000 0.596 149 G N 2.005 111.122 108.800 0.528 0.000 2.732 149 G HA2 0.072 4.032 3.960 0.000 0.000 0.244 149 G HA3 0.072 4.032 3.960 0.000 0.000 0.244 149 G C -0.109 174.912 174.900 0.201 0.000 1.226 149 G CA -0.272 45.069 45.100 0.402 0.000 0.860 149 G HN -0.075 nan 8.290 nan 0.000 0.583 150 K N -0.628 119.861 120.400 0.148 0.000 2.295 150 K HA 0.484 4.804 4.320 0.000 0.000 0.270 150 K C 0.854 177.459 176.600 0.008 0.000 1.011 150 K CA 0.058 56.386 56.287 0.069 0.000 0.953 150 K CB 0.426 32.967 32.500 0.069 0.000 0.956 150 K HN 0.544 nan 8.250 nan 0.000 0.477 160 T N -0.626 113.998 114.554 0.117 0.000 2.942 160 T HA 0.710 5.061 4.350 0.000 0.000 0.289 160 T C -0.327 174.328 174.700 -0.076 0.000 1.044 160 T CA -0.470 61.567 62.100 -0.105 0.000 1.023 160 T CB 1.479 70.035 68.868 -0.520 0.000 1.123 160 T HN 0.694 nan 8.240 nan 0.000 0.512 161 L N 2.333 123.259 121.223 -0.496 0.000 2.410 161 L HA 0.402 4.742 4.340 0.000 0.000 0.273 161 L C -0.575 176.096 176.870 -0.333 0.000 1.152 161 L CA 0.562 55.025 54.840 -0.629 0.000 0.855 161 L CB -0.569 41.084 42.059 -0.676 0.000 1.129 161 L HN 0.786 nan 8.230 nan 0.000 0.463 162 H N 2.269 121.190 119.070 -0.248 0.000 2.771 162 H HA 0.688 5.244 4.556 0.000 0.000 0.367 162 H C -0.792 174.504 175.328 -0.054 0.000 1.172 162 H CA -0.805 55.188 56.048 -0.091 0.000 1.186 162 H CB 1.580 31.323 29.762 -0.032 0.000 1.790 162 H HN 0.611 nan 8.280 nan 0.000 0.556 163 E N 0.591 120.866 120.200 0.126 0.000 2.356 163 E HA 0.571 4.922 4.350 0.000 0.000 0.275 163 E C -1.428 175.286 176.600 0.191 0.000 0.904 163 E CA -1.156 55.334 56.400 0.149 0.000 0.757 163 E CB 2.276 32.053 29.700 0.127 0.000 1.232 163 E HN 0.368 nan 8.360 nan 0.000 0.442 164 V N -0.744 119.286 119.914 0.193 0.000 2.914 164 V HA 0.605 4.725 4.120 0.000 0.000 0.314 164 V C -0.478 175.612 176.094 -0.007 0.000 1.084 164 V CA -1.144 61.226 62.300 0.117 0.000 0.963 164 V CB 1.752 33.618 31.823 0.073 0.000 1.025 164 V HN 0.786 nan 8.190 nan 0.000 0.432 165 K N 2.933 123.216 120.400 -0.195 0.000 2.234 165 K HA 0.699 5.020 4.320 0.000 0.000 0.277 165 K C -1.335 175.084 176.600 -0.302 0.000 1.038 165 K CA -0.542 55.395 56.287 -0.584 0.000 0.888 165 K CB 0.912 33.059 32.500 -0.589 0.000 1.091 165 K HN 0.786 nan 8.250 nan 0.000 0.467 166 L N 2.511 123.559 121.223 -0.293 0.000 2.333 166 L HA 0.453 4.794 4.340 0.000 0.000 0.269 166 L C -0.238 176.528 176.870 -0.175 0.000 1.010 166 L CA -1.039 53.698 54.840 -0.171 0.000 0.818 166 L CB 2.277 44.267 42.059 -0.115 0.000 1.306 166 L HN 0.547 nan 8.230 nan 0.000 0.430 167 T N 1.154 115.636 114.554 -0.120 0.000 2.758 167 T HA 0.346 4.697 4.350 0.000 0.000 0.285 167 T C -0.001 174.645 174.700 -0.090 0.000 0.981 167 T CA -0.462 61.577 62.100 -0.101 0.000 0.965 167 T CB 1.541 70.365 68.868 -0.073 0.000 0.927 167 T HN 0.194 nan 8.240 nan 0.000 0.448 168 V N 4.991 124.848 119.914 -0.095 0.000 2.617 168 V HA 0.056 4.176 4.120 0.000 0.000 0.304 168 V C 0.522 176.589 176.094 -0.046 0.000 1.040 168 V CA -0.004 62.248 62.300 -0.078 0.000 1.149 168 V CB 0.317 32.099 31.823 -0.068 0.000 0.914 168 V HN 0.739 nan 8.190 nan 0.000 0.487 169 Q N 2.663 122.442 119.800 -0.034 0.000 2.204 169 Q HA 0.481 4.821 4.340 0.000 0.000 0.254 169 Q C 0.316 176.308 176.000 -0.013 0.000 0.981 169 Q CA -0.622 55.165 55.803 -0.028 0.000 0.897 169 Q CB 1.061 29.776 28.738 -0.038 0.000 1.273 169 Q HN 0.796 nan 8.270 nan 0.000 0.464 170 K N 1.202 121.594 120.400 -0.012 0.000 2.469 170 K HA -0.034 4.286 4.320 0.000 0.000 0.274 170 K C 0.542 177.142 176.600 0.000 0.000 0.983 170 K CA 0.158 56.447 56.287 0.003 0.000 0.974 170 K CB -0.202 32.298 32.500 -0.001 0.000 0.913 170 K HN 0.510 nan 8.250 nan 0.000 0.493 171 D N 1.322 121.754 120.400 0.053 0.000 2.158 171 D HA -0.176 4.464 4.640 0.000 0.000 0.197 171 D C 1.838 178.144 176.300 0.010 0.000 0.995 171 D CA 1.736 55.799 54.000 0.104 0.000 0.846 171 D CB 0.114 41.053 40.800 0.232 0.000 0.941 171 D HN 0.694 nan 8.370 nan 0.000 0.456 172 Q N 0.302 120.112 119.800 0.018 0.000 2.197 172 Q HA -0.109 4.231 4.340 0.000 0.000 0.207 172 Q C 2.376 178.348 176.000 -0.047 0.000 0.984 172 Q CA 0.479 56.284 55.803 0.002 0.000 0.869 172 Q CB -0.358 28.384 28.738 0.007 0.000 0.906 172 Q HN 0.177 nan 8.270 nan 0.000 0.426 173 V N -0.696 119.173 119.914 -0.075 0.000 2.255 173 V HA -0.346 3.774 4.120 0.000 0.000 0.247 173 V C 2.113 178.117 176.094 -0.150 0.000 1.051 173 V CA 1.876 64.116 62.300 -0.099 0.000 1.018 173 V CB -0.603 31.169 31.823 -0.084 0.000 0.641 173 V HN 0.480 nan 8.190 nan 0.000 0.445 174 c N -0.463 117.984 118.600 -0.254 0.000 2.456 174 c HA -0.038 4.532 4.570 0.000 0.000 0.279 174 c C 2.571 176.573 174.090 -0.147 0.000 1.427 174 c CA 0.326 56.483 56.329 -0.286 0.000 1.778 174 c CB -1.118 40.927 42.510 -0.774 0.000 1.842 174 c HN 0.618 nan 8.230 nan 0.000 0.531 175 E N 1.304 121.445 120.200 -0.098 0.000 2.106 175 E HA -0.153 4.197 4.350 0.000 0.000 0.192 175 E C 2.273 178.905 176.600 0.054 0.000 0.984 175 E CA 1.719 58.178 56.400 0.098 0.000 0.806 175 E CB -0.055 29.723 29.700 0.130 0.000 0.750 175 E HN 0.794 nan 8.360 nan 0.000 0.458 176 S N 0.334 116.023 115.700 -0.018 0.000 2.425 176 S HA -0.126 4.344 4.470 0.000 0.000 0.225 176 S C 2.037 176.579 174.600 -0.097 0.000 1.024 176 S CA 0.651 58.827 58.200 -0.039 0.000 0.951 176 S CB 0.077 63.248 63.200 -0.048 0.000 0.796 176 S HN 0.022 nan 8.310 nan 0.000 0.498 177 Q N 0.622 120.305 119.800 -0.194 0.000 2.245 177 Q HA 0.257 4.598 4.340 0.000 0.000 0.201 177 Q C 0.423 176.061 176.000 -0.603 0.000 0.955 177 Q CA 1.219 56.750 55.803 -0.453 0.000 0.870 177 Q CB -0.193 28.154 28.738 -0.652 0.000 0.945 177 Q HN 0.718 nan 8.270 nan 0.000 0.461 178 F N -0.934 119.052 119.950 0.059 0.000 2.817 178 F HA 0.343 4.870 4.527 0.001 0.000 0.319 178 F C 0.484 176.358 175.800 0.124 0.000 1.136 178 F CA -0.204 57.870 58.000 0.124 0.000 1.177 178 F CB -0.340 38.810 39.000 0.250 0.000 1.088 178 F HN -0.083 nan 8.300 nan 0.000 0.520 179 Q N 0.927 120.851 119.800 0.208 0.000 3.834 179 Q HA 0.100 4.440 4.340 0.000 0.000 0.400 179 Q C 1.047 177.143 176.000 0.161 0.000 1.021 179 Q CA 1.223 57.124 55.803 0.162 0.000 1.277 179 Q CB -0.594 28.197 28.738 0.087 0.000 1.112 179 Q HN 0.642 nan 8.270 nan 0.000 0.497 180 S N -0.184 115.616 115.700 0.167 0.000 1.418 180 S HA -0.205 4.265 4.470 0.000 0.000 0.249 180 S C 1.820 176.485 174.600 0.108 0.000 0.734 180 S CA 1.614 59.880 58.200 0.110 0.000 1.154 180 S CB -1.579 61.662 63.200 0.069 0.000 1.302 180 S HN 1.399 nan 8.310 nan 0.000 0.500 181 S N -0.375 115.417 115.700 0.154 0.000 2.428 181 S HA 0.164 4.634 4.470 0.000 0.000 0.230 181 S C 0.354 175.106 174.600 0.253 0.000 1.014 181 S CA 0.811 59.085 58.200 0.123 0.000 0.957 181 S CB -0.116 63.104 63.200 0.034 0.000 0.784 181 S HN 0.651 nan 8.310 nan 0.000 0.499 182 Y N 3.396 123.820 120.300 0.206 0.000 2.336 182 Y HA 0.440 4.990 4.550 0.000 0.000 0.335 182 Y C -0.083 175.889 175.900 0.120 0.000 1.046 182 Y CA -1.058 57.156 58.100 0.189 0.000 1.198 182 Y CB 0.354 38.950 38.460 0.227 0.000 1.182 182 Y HN -0.035 nan 8.280 nan 0.000 0.502 183 N N 5.661 124.021 118.700 -0.566 0.000 2.524 183 N HA 0.149 4.890 4.740 0.000 0.000 0.261 183 N C 0.410 175.533 175.510 -0.645 0.000 0.998 183 N CA -0.649 52.145 53.050 -0.427 0.000 0.915 183 N CB 0.796 39.168 38.487 -0.190 0.000 1.187 183 N HN 0.900 nan 8.380 nan 0.000 0.507 184 R N 2.571 122.779 120.500 -0.486 0.000 2.237 184 R HA 0.049 4.389 4.340 0.000 0.000 0.219 184 R C 1.312 177.524 176.300 -0.147 0.000 1.080 184 R CA 1.383 57.311 56.100 -0.286 0.000 0.995 184 R CB -0.113 30.195 30.300 0.013 0.000 0.875 184 R HN 0.332 nan 8.270 nan 0.000 0.462 185 A N 2.297 125.032 122.820 -0.141 0.000 1.929 185 A HA -0.143 4.177 4.320 0.000 0.000 0.216 185 A C 1.463 178.976 177.584 -0.118 0.000 1.176 185 A CA 1.269 53.244 52.037 -0.103 0.000 0.628 185 A CB -0.309 18.633 19.000 -0.097 0.000 0.816 185 A HN 0.651 nan 8.150 nan 0.000 0.444 186 N N -0.842 117.786 118.700 -0.121 0.000 2.197 186 N HA 0.186 4.926 4.740 0.000 0.000 0.228 186 N C -0.490 175.050 175.510 0.050 0.000 1.212 186 N CA -0.105 52.908 53.050 -0.061 0.000 0.883 186 N CB 0.210 38.665 38.487 -0.053 0.000 1.107 186 N HN 0.482 nan 8.380 nan 0.000 0.519 187 E N -0.164 120.009 120.200 -0.045 0.000 2.408 187 E HA 0.519 4.869 4.350 0.000 0.000 0.275 187 E C -1.078 175.592 176.600 0.117 0.000 0.935 187 E CA -0.738 55.672 56.400 0.016 0.000 0.775 187 E CB 2.466 32.098 29.700 -0.113 0.000 1.277 187 E HN 0.032 nan 8.360 nan 0.000 0.455 188 I N 0.793 121.521 120.570 0.263 0.000 2.646 188 I HA 0.359 4.529 4.170 0.000 0.000 0.299 188 I C -0.749 175.567 176.117 0.332 0.000 1.036 188 I CA -0.992 60.472 61.300 0.274 0.000 1.074 188 I CB 1.828 39.905 38.000 0.129 0.000 1.258 188 I HN 0.467 nan 8.210 nan 0.000 0.430 189 c N 7.168 125.891 118.600 0.205 0.000 2.264 189 c HA 0.754 5.325 4.570 0.000 0.000 0.324 189 c C -0.137 173.969 174.090 0.025 0.000 1.267 189 c CA -0.327 56.031 56.329 0.047 0.000 1.618 189 c CB -0.188 42.231 42.510 -0.152 0.000 2.278 189 c HN 0.582 nan 8.230 nan 0.000 0.499 190 V N 5.973 125.922 119.914 0.058 0.000 2.823 190 V HA 1.079 5.199 4.120 0.000 0.000 0.312 190 V C -0.014 176.106 176.094 0.044 0.000 1.072 190 V CA 0.720 63.010 62.300 -0.016 0.000 0.937 190 V CB 1.503 33.199 31.823 -0.211 0.000 1.013 190 V HN 1.249 nan 8.190 nan 0.000 0.430 191 G N 2.047 110.849 108.800 0.003 0.000 2.667 191 G HA2 0.624 4.584 3.960 0.000 0.000 0.081 191 G HA3 0.624 4.584 3.960 0.000 0.000 0.081 191 G C 0.145 175.042 174.900 -0.005 0.000 1.105 191 G CA 0.925 46.036 45.100 0.019 0.000 1.326 191 G HN 2.268 nan 8.290 nan 0.000 0.603 203 D N -2.147 118.355 120.400 0.171 0.000 2.845 203 D HA -0.183 4.457 4.640 0.000 0.000 0.167 203 D C 1.560 177.937 176.300 0.128 0.000 1.672 203 D CA 3.083 57.188 54.000 0.175 0.000 1.924 203 D CB -2.089 38.790 40.800 0.132 0.000 1.372 203 D HN 2.201 nan 8.370 nan 0.000 0.423 204 S N -0.970 114.775 115.700 0.075 0.000 2.579 204 S HA 0.487 4.957 4.470 0.000 0.000 0.275 204 S C 2.119 176.772 174.600 0.088 0.000 1.345 204 S CA 1.125 59.376 58.200 0.086 0.000 1.031 204 S CB 1.300 64.624 63.200 0.207 0.000 0.892 204 S HN 2.409 nan 8.310 nan 0.000 0.529 205 G N 1.196 110.028 108.800 0.053 0.000 2.228 205 G HA2 -0.174 3.786 3.960 0.000 0.000 0.270 205 G HA3 -0.174 3.786 3.960 0.000 0.000 0.270 205 G C 0.562 175.599 174.900 0.229 0.000 0.976 205 G CA 0.258 45.412 45.100 0.090 0.000 0.636 205 G HN 1.447 nan 8.290 nan 0.000 0.542 206 G N 0.580 109.528 108.800 0.247 0.000 2.539 206 G HA2 0.599 4.559 3.960 0.000 0.000 0.258 206 G HA3 0.599 4.559 3.960 0.000 0.000 0.258 206 G C -1.948 173.155 174.900 0.338 0.000 1.202 206 G CA -0.369 44.931 45.100 0.333 0.000 0.851 206 G HN 0.315 nan 8.290 nan 0.000 0.556 207 P HA 0.239 nan 4.420 nan 0.000 0.284 207 P C -0.748 176.639 177.300 0.145 0.000 1.253 207 P CA -0.648 62.490 63.100 0.063 0.000 0.800 207 P CB 1.885 33.303 31.700 -0.469 0.000 0.961 208 L N 4.444 125.758 121.223 0.152 0.000 2.265 208 L HA 0.266 4.606 4.340 0.000 0.000 0.288 208 L C -0.639 176.182 176.870 -0.082 0.000 1.058 208 L CA -0.375 54.471 54.840 0.010 0.000 0.809 208 L CB 0.870 42.757 42.059 -0.286 0.000 1.179 208 L HN 0.074 nan 8.230 nan 0.000 0.429 209 V N 5.158 125.046 119.914 -0.044 0.000 2.350 209 V HA 0.361 4.481 4.120 0.000 0.000 0.276 209 V C -0.370 175.714 176.094 -0.016 0.000 1.028 209 V CA -0.428 61.830 62.300 -0.069 0.000 0.860 209 V CB 0.777 32.583 31.823 -0.028 0.000 0.990 209 V HN 0.897 nan 8.190 nan 0.000 0.453 210 c N 2.926 121.495 118.600 -0.050 0.000 2.455 210 c HA 0.503 5.073 4.570 0.000 0.000 0.320 210 c C 0.753 174.830 174.090 -0.022 0.000 1.226 210 c CA -1.309 55.008 56.329 -0.020 0.000 1.569 210 c CB 1.200 43.689 42.510 -0.035 0.000 2.200 210 c HN 0.813 nan 8.230 nan 0.000 0.491 211 K N 2.250 122.651 120.400 0.002 0.000 3.311 211 K HA -0.202 4.118 4.320 0.000 0.000 0.270 211 K C 0.686 177.273 176.600 -0.022 0.000 0.927 211 K CA 0.978 57.264 56.287 -0.002 0.000 0.706 211 K CB -1.561 30.939 32.500 -0.001 0.000 1.418 211 K HN 0.936 nan 8.250 nan 0.000 0.459 212 R N -5.227 115.255 120.500 -0.031 0.000 3.953 212 R HA -0.244 4.097 4.340 0.000 0.000 0.340 212 R C 0.181 176.418 176.300 -0.104 0.000 1.195 212 R CA 1.478 57.545 56.100 -0.056 0.000 0.929 212 R CB -2.751 27.534 30.300 -0.025 0.000 1.402 212 R HN 1.073 nan 8.270 nan 0.000 0.540 213 A N -0.101 122.649 122.820 -0.117 0.000 2.469 213 A HA 0.836 5.156 4.320 0.000 0.000 0.299 213 A C -0.354 177.109 177.584 -0.202 0.000 1.098 213 A CA -0.023 51.928 52.037 -0.144 0.000 0.737 213 A CB 1.639 20.593 19.000 -0.076 0.000 1.312 213 A HN 0.375 nan 8.150 nan 0.000 0.414 214 A N 0.487 123.159 122.820 -0.247 0.000 2.444 214 A HA 0.524 4.844 4.320 0.000 0.000 0.287 214 A C 1.038 178.565 177.584 -0.095 0.000 1.195 214 A CA 0.420 52.275 52.037 -0.304 0.000 0.858 214 A CB -0.519 18.212 19.000 -0.448 0.000 1.117 214 A HN 1.887 nan 8.150 nan 0.000 0.521 215 A N 2.904 125.677 122.820 -0.079 0.000 1.924 215 A HA 0.531 4.851 4.320 0.000 0.000 0.211 215 A C 1.246 178.861 177.584 0.051 0.000 1.198 215 A CA 1.200 53.228 52.037 -0.016 0.000 0.657 215 A CB -0.191 18.779 19.000 -0.050 0.000 0.852 215 A HN 1.277 nan 8.150 nan 0.000 0.454 216 G N -1.436 107.406 108.800 0.069 0.000 2.730 216 G HA2 0.586 4.546 3.960 0.000 0.000 0.289 216 G HA3 0.586 4.546 3.960 0.000 0.000 0.289 216 G C -1.294 173.832 174.900 0.376 0.000 1.341 216 G CA -0.609 44.642 45.100 0.252 0.000 0.932 216 G HN 0.135 nan 8.290 nan 0.000 0.481 217 I N 0.579 121.413 120.570 0.440 0.000 2.478 217 I HA 0.211 4.381 4.170 0.000 0.000 0.287 217 I C -0.095 176.048 176.117 0.043 0.000 1.042 217 I CA -0.896 60.586 61.300 0.302 0.000 1.067 217 I CB 2.363 40.495 38.000 0.220 0.000 1.233 217 I HN 0.149 nan 8.210 nan 0.000 0.431 218 V N 5.118 124.920 119.914 -0.186 0.000 2.539 218 V HA -0.073 4.047 4.120 0.000 0.000 0.300 218 V C 0.910 176.840 176.094 -0.274 0.000 1.019 218 V CA 0.946 62.838 62.300 -0.680 0.000 1.160 218 V CB 0.796 32.423 31.823 -0.328 0.000 0.901 218 V HN 0.979 nan 8.190 nan 0.000 0.481 219 S N 3.987 119.485 115.700 -0.337 0.000 3.249 219 S HA 0.327 4.797 4.470 0.000 0.000 0.237 219 S C -0.152 174.428 174.600 -0.033 0.000 1.007 219 S CA 0.308 58.490 58.200 -0.030 0.000 0.811 219 S CB 0.471 63.664 63.200 -0.011 0.000 0.832 219 S HN 0.845 nan 8.310 nan 0.000 0.573 220 Y N -1.220 118.939 120.300 -0.235 0.000 2.638 220 Y HA 0.816 5.366 4.550 0.000 0.000 0.335 220 Y C -0.173 175.595 175.900 -0.220 0.000 1.155 220 Y CA -0.662 57.288 58.100 -0.249 0.000 1.046 220 Y CB 0.705 38.989 38.460 -0.294 0.000 1.303 220 Y HN 0.267 nan 8.280 nan 0.000 0.460 221 G N 0.494 109.319 108.800 0.042 0.000 3.085 221 G HA2 0.530 4.490 3.960 0.000 0.000 0.264 221 G HA3 0.530 4.490 3.960 0.000 0.000 0.264 221 G C -1.801 173.295 174.900 0.327 0.000 1.206 221 G CA -1.261 43.917 45.100 0.131 0.000 0.809 221 G HN 0.646 nan 8.290 nan 0.000 0.592 222 Q N 0.324 120.319 119.800 0.325 0.000 2.256 222 Q HA 0.578 4.918 4.340 0.000 0.000 0.257 222 Q C -0.078 176.003 176.000 0.136 0.000 0.936 222 Q CA -0.333 55.623 55.803 0.255 0.000 0.903 222 Q CB 1.582 30.433 28.738 0.189 0.000 1.263 222 Q HN 0.745 nan 8.270 nan 0.000 0.440 223 T N 0.498 115.114 114.554 0.103 0.000 2.779 223 T HA 0.445 4.796 4.350 0.000 0.000 0.296 223 T C -0.088 174.645 174.700 0.054 0.000 0.938 223 T CA 0.126 62.264 62.100 0.063 0.000 1.119 223 T CB -0.225 68.670 68.868 0.044 0.000 0.891 223 T HN 0.658 nan 8.240 nan 0.000 0.526 224 D N 0.747 121.172 120.400 0.042 0.000 2.340 224 D HA 0.750 5.391 4.640 0.000 0.000 0.240 224 D C 1.209 177.535 176.300 0.042 0.000 1.001 224 D CA -0.107 53.917 54.000 0.039 0.000 0.888 224 D CB 0.999 41.816 40.800 0.028 0.000 1.310 224 D HN 1.528 nan 8.370 nan 0.000 0.474 225 G N -0.554 108.272 108.800 0.043 0.000 5.155 225 G HA2 0.146 4.106 3.960 0.000 0.000 0.239 225 G HA3 0.146 4.106 3.960 0.000 0.000 0.239 225 G C 1.312 176.245 174.900 0.056 0.000 1.409 225 G CA 1.233 46.358 45.100 0.043 0.000 0.927 225 G HN 2.004 nan 8.290 nan 0.000 0.710 226 S N 0.557 116.293 115.700 0.060 0.000 2.713 226 S HA 0.953 5.423 4.470 0.000 0.000 0.277 226 S C 0.587 175.230 174.600 0.070 0.000 1.168 226 S CA 0.845 59.076 58.200 0.052 0.000 0.994 226 S CB 0.730 63.949 63.200 0.032 0.000 1.054 226 S HN 2.194 nan 8.310 nan 0.000 0.555 227 A N 1.261 124.113 122.820 0.052 0.000 2.366 227 A HA 0.668 4.988 4.320 0.000 0.000 0.249 227 A C -2.244 175.363 177.584 0.039 0.000 1.084 227 A CA -1.082 50.989 52.037 0.057 0.000 0.794 227 A CB -0.513 18.506 19.000 0.031 0.000 1.034 227 A HN 0.619 nan 8.150 nan 0.000 0.491 228 P HA 0.327 nan 4.420 nan 0.000 0.278 228 P C -1.163 176.267 177.300 0.217 0.000 1.258 228 P CA -0.277 62.885 63.100 0.103 0.000 0.811 228 P CB 0.865 32.602 31.700 0.063 0.000 1.063 229 Q N -0.536 119.370 119.800 0.176 0.000 2.416 229 Q HA 0.689 5.029 4.340 0.000 0.000 0.279 229 Q C -1.266 174.748 176.000 0.024 0.000 1.101 229 Q CA -1.261 54.599 55.803 0.095 0.000 0.830 229 Q CB 1.437 30.224 28.738 0.082 0.000 1.402 229 Q HN 0.103 nan 8.270 nan 0.000 0.445 230 V N 1.666 121.377 119.914 -0.338 0.000 2.459 230 V HA 0.484 4.604 4.120 0.000 0.000 0.295 230 V C -1.120 174.845 176.094 -0.214 0.000 1.029 230 V CA -0.524 61.576 62.300 -0.333 0.000 0.874 230 V CB 0.777 31.991 31.823 -1.015 0.000 0.985 230 V HN 0.595 nan 8.190 nan 0.000 0.438 231 F N 1.213 121.121 119.950 -0.070 0.000 2.508 231 F HA 0.493 5.021 4.527 0.001 0.000 0.325 231 F C 0.931 176.758 175.800 0.045 0.000 1.090 231 F CA -0.634 57.367 58.000 0.002 0.000 0.945 231 F CB 1.893 40.913 39.000 0.033 0.000 1.156 231 F HN 0.381 nan 8.300 nan 0.000 0.463 232 T N 2.794 117.469 114.554 0.201 0.000 2.902 232 T HA 0.068 4.419 4.350 0.000 0.000 0.301 232 T C 0.381 175.236 174.700 0.260 0.000 1.012 232 T CA -0.260 61.954 62.100 0.189 0.000 1.151 232 T CB 0.139 69.051 68.868 0.074 0.000 0.946 232 T HN 0.431 nan 8.240 nan 0.000 0.542 233 R N 3.580 124.246 120.500 0.277 0.000 2.272 233 R HA 0.215 4.555 4.340 0.000 0.000 0.334 233 R C 0.964 177.449 176.300 0.308 0.000 1.117 233 R CA -0.283 55.951 56.100 0.223 0.000 0.966 233 R CB -0.082 30.294 30.300 0.127 0.000 1.049 233 R HN 0.536 nan 8.270 nan 0.000 0.477 234 V N 5.425 125.500 119.914 0.268 0.000 2.407 234 V HA -0.268 3.852 4.120 0.000 0.000 0.248 234 V C 2.055 178.305 176.094 0.260 0.000 1.055 234 V CA 1.523 64.011 62.300 0.313 0.000 1.049 234 V CB -0.512 31.461 31.823 0.249 0.000 0.662 234 V HN 0.713 nan 8.190 nan 0.000 0.455 235 L N 0.286 121.591 121.223 0.138 0.000 2.187 235 L HA -0.149 4.192 4.340 0.000 0.000 0.213 235 L C 2.378 179.254 176.870 0.010 0.000 1.100 235 L CA 2.001 56.878 54.840 0.063 0.000 0.765 235 L CB -0.645 41.422 42.059 0.013 0.000 0.904 235 L HN 0.283 nan 8.230 nan 0.000 0.437 236 S N -1.111 114.555 115.700 -0.056 0.000 2.474 236 S HA -0.024 4.446 4.470 0.000 0.000 0.235 236 S C 1.184 175.476 174.600 -0.513 0.000 0.997 236 S CA 1.126 59.114 58.200 -0.353 0.000 0.949 236 S CB -0.323 62.516 63.200 -0.602 0.000 0.766 236 S HN 0.512 nan 8.310 nan 0.000 0.517 237 F N -0.831 119.170 119.950 0.086 0.000 2.706 237 F HA 0.303 4.831 4.527 0.001 0.000 0.313 237 F C 1.682 177.627 175.800 0.243 0.000 1.096 237 F CA -0.341 57.767 58.000 0.180 0.000 1.219 237 F CB -0.183 38.921 39.000 0.175 0.000 1.051 237 F HN -0.088 nan 8.300 nan 0.000 0.568 238 V N -0.228 119.840 119.914 0.258 0.000 2.324 238 V HA -0.344 3.776 4.120 0.000 0.000 0.250 238 V C 2.601 178.775 176.094 0.134 0.000 1.060 238 V CA 2.431 64.833 62.300 0.171 0.000 1.042 238 V CB -0.776 31.103 31.823 0.093 0.000 0.650 238 V HN 0.515 nan 8.190 nan 0.000 0.450 239 S N -1.181 114.600 115.700 0.135 0.000 2.356 239 S HA -0.291 4.179 4.470 0.000 0.000 0.223 239 S C 1.728 176.418 174.600 0.150 0.000 1.032 239 S CA 1.897 60.160 58.200 0.106 0.000 1.005 239 S CB -0.603 62.650 63.200 0.089 0.000 0.867 239 S HN 0.741 nan 8.310 nan 0.000 0.449 240 W N 1.637 122.986 121.300 0.082 0.000 2.363 240 W HA 0.052 4.712 4.660 -0.000 0.000 0.296 240 W C 1.709 178.249 176.519 0.036 0.000 1.212 240 W CA 1.260 58.662 57.345 0.094 0.000 1.260 240 W CB -0.348 29.259 29.460 0.246 0.000 1.131 240 W HN 0.332 nan 8.180 nan 0.000 0.530 241 I N 0.893 121.485 120.570 0.036 0.000 2.179 241 I HA -0.319 3.851 4.170 0.000 0.000 0.242 241 I C 2.310 178.178 176.117 -0.414 0.000 1.088 241 I CA 1.700 62.830 61.300 -0.283 0.000 1.357 241 I CB -0.542 37.463 38.000 0.007 0.000 1.051 241 I HN -0.113 nan 8.210 nan 0.000 0.409 242 K N 1.044 121.298 120.400 -0.242 0.000 2.057 242 K HA -0.185 4.136 4.320 0.000 0.000 0.207 242 K C 2.509 178.916 176.600 -0.321 0.000 1.049 242 K CA 1.952 58.087 56.287 -0.254 0.000 0.931 242 K CB -0.340 32.078 32.500 -0.136 0.000 0.714 242 K HN 0.284 nan 8.250 nan 0.000 0.440 243 K N 0.703 120.926 120.400 -0.294 0.000 2.155 243 K HA -0.057 4.263 4.320 0.000 0.000 0.203 243 K C 2.080 178.443 176.600 -0.395 0.000 1.052 243 K CA 1.891 58.017 56.287 -0.270 0.000 0.948 243 K CB -1.247 31.158 32.500 -0.160 0.000 0.728 243 K HN 0.214 nan 8.250 nan 0.000 0.448 244 T N 0.961 115.140 114.554 -0.625 0.000 2.904 244 T HA 0.002 4.352 4.350 0.000 0.000 0.267 244 T C 2.101 176.325 174.700 -0.793 0.000 1.059 244 T CA 1.395 63.081 62.100 -0.690 0.000 1.137 244 T CB -0.200 68.045 68.868 -1.038 0.000 0.879 244 T HN 0.435 nan 8.240 nan 0.000 0.467 245 M N 0.969 120.040 119.600 -0.881 0.000 2.288 245 M HA 0.021 4.501 4.480 0.000 0.000 0.266 245 M C 2.880 178.756 176.300 -0.706 0.000 1.072 245 M CA 1.297 55.901 55.300 -1.159 0.000 1.132 245 M CB -0.330 31.530 32.600 -1.233 0.000 1.386 245 M HN 0.287 nan 8.290 nan 0.000 0.432 246 K N -0.747 119.362 120.400 -0.485 0.000 2.243 246 K HA 0.025 4.345 4.320 0.000 0.000 0.201 246 K C 0.570 177.075 176.600 -0.158 0.000 1.051 246 K CA 0.868 57.000 56.287 -0.258 0.000 0.970 246 K CB -0.629 31.770 32.500 -0.169 0.000 0.755 246 K HN 0.499 nan 8.250 nan 0.000 0.465 247 H N 0.000 119.001 119.070 -0.115 0.000 2.539 247 H HA 0.000 4.556 4.556 0.000 0.000 0.296 247 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 247 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496