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 3i1l_1_A DATA FIRST_RESID 25 DATA SEQUENCE KPITPHYGPG HITPDWCGFG DARSDcGNKH TPKSLDIPQE LcPKFSSRTG DATA SEQUENCE SSMFISMHWN NGSGFDAFDY SNcGVEKVFY EGVNFSPHRN YTcYQEGSSG DATA SEQUENCE WVSNKVGFYS KLYSMASTSR cIKLINLDPP TNFTNYRNGT cVGNGGTAKM DATA SEQUENCE PDNPQLVIFD AVTKLSTQFV LPNSSDGVSc TKHLVPFcYI DGGcFEMSGV DATA SEQUENCE cHPFGYYYES PSFYHGFYTN GTAGLHSYIc DYLEMKPGVY NATTFGKFLI DATA SEQUENCE YPTKSYcMDT MNYTVPVQAV QSIWSENRQS DDAIGQAcKS PYcIFYNKTK DATA SEQUENCE PYLAPNGADE NHGDEEVRQM MQGLLVNSSc VSPQGSTPLA LYSSEMIYIP DATA SEQUENCE NYGScPQYYK LF 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.617 176.600 0.028 0.000 0.988 25 K CA 0.000 56.294 56.287 0.012 0.000 0.838 25 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 26 P HA 0.262 nan 4.420 nan 0.000 0.276 26 P C -0.537 176.779 177.300 0.027 0.000 1.235 26 P CA -0.628 62.500 63.100 0.047 0.000 0.772 26 P CB 0.434 32.102 31.700 -0.053 0.000 0.871 27 I N 2.058 122.662 120.570 0.056 0.000 2.440 27 I HA 0.203 4.307 4.170 -0.109 0.000 0.294 27 I C -0.095 176.058 176.117 0.059 0.000 0.995 27 I CA 0.163 61.485 61.300 0.038 0.000 1.306 27 I CB 1.042 39.055 38.000 0.020 0.000 1.407 27 I HN 0.264 nan 8.210 nan 0.000 0.501 28 T N 8.851 123.433 114.554 0.048 0.000 2.780 28 T HA 0.374 4.658 4.350 -0.109 0.000 0.294 28 T C -2.382 172.353 174.700 0.058 0.000 0.949 28 T CA -0.803 61.333 62.100 0.059 0.000 1.074 28 T CB 0.596 69.491 68.868 0.045 0.000 0.910 28 T HN 0.418 nan 8.240 nan 0.000 0.501 29 P HA 0.132 nan 4.420 nan 0.000 0.271 29 P C -0.654 176.691 177.300 0.075 0.000 1.216 29 P CA -0.317 62.820 63.100 0.063 0.000 0.771 29 P CB 0.242 31.981 31.700 0.065 0.000 0.864 30 H N 2.495 121.550 119.070 -0.025 0.000 2.782 30 H HA 0.168 4.658 4.556 -0.109 0.000 0.285 30 H C -0.714 174.579 175.328 -0.060 0.000 1.093 30 H CA -0.484 55.541 56.048 -0.039 0.000 1.410 30 H CB -0.345 29.366 29.762 -0.085 0.000 1.439 30 H HN 0.360 nan 8.280 nan 0.000 0.469 31 Y N 5.681 125.707 120.300 -0.456 0.000 2.677 31 Y HA 0.306 4.791 4.550 -0.109 0.000 0.335 31 Y C 0.684 176.306 175.900 -0.463 0.000 1.162 31 Y CA 1.554 59.443 58.100 -0.352 0.000 1.483 31 Y CB -0.339 37.965 38.460 -0.260 0.000 1.209 31 Y HN 1.000 nan 8.280 nan 0.000 0.528 32 G N 5.887 113.987 108.800 -1.167 0.000 2.359 32 G HA2 0.016 3.910 3.960 -0.109 0.000 0.303 32 G HA3 0.016 3.910 3.960 -0.109 0.000 0.303 32 G C -3.379 170.669 174.900 -1.420 0.000 1.293 32 G CA -1.091 43.206 45.100 -1.338 0.000 0.964 32 G HN 0.459 nan 8.290 nan 0.000 0.531 33 P HA 0.532 nan 4.420 nan 0.000 0.274 33 P C 0.334 177.434 177.300 -0.333 0.000 1.231 33 P CA 0.547 63.341 63.100 -0.510 0.000 0.790 33 P CB 1.691 33.273 31.700 -0.196 0.000 0.951 34 G N 0.652 109.313 108.800 -0.231 0.000 2.766 34 G HA2 0.711 4.606 3.960 -0.109 0.000 0.288 34 G HA3 0.711 4.606 3.960 -0.109 0.000 0.288 34 G C -1.777 172.978 174.900 -0.243 0.000 1.408 34 G CA -0.775 44.160 45.100 -0.276 0.000 0.852 34 G HN 0.846 nan 8.290 nan 0.000 0.487 35 H N -2.344 116.525 119.070 -0.335 0.000 2.974 35 H HA 0.540 5.030 4.556 -0.109 0.000 0.366 35 H C 0.393 175.671 175.328 -0.082 0.000 1.155 35 H CA -0.766 55.140 56.048 -0.236 0.000 1.186 35 H CB 1.526 30.952 29.762 -0.560 0.000 1.799 35 H HN 0.586 nan 8.280 nan 0.000 0.541 36 I N -0.208 120.429 120.570 0.112 0.000 3.462 36 I HA 0.263 4.367 4.170 -0.109 0.000 0.290 36 I C -0.164 176.065 176.117 0.187 0.000 1.236 36 I CA 0.539 61.890 61.300 0.085 0.000 1.418 36 I CB 0.531 38.602 38.000 0.118 0.000 1.102 36 I HN 0.700 nan 8.210 nan 0.000 0.441 37 T N -3.139 111.612 114.554 0.329 0.000 2.903 37 T HA 0.505 4.790 4.350 -0.109 0.000 0.299 37 T C -2.317 172.613 174.700 0.384 0.000 1.093 37 T CA -1.727 60.551 62.100 0.298 0.000 1.002 37 T CB 1.577 70.569 68.868 0.207 0.000 1.127 37 T HN -0.286 nan 8.240 nan 0.000 0.488 38 P HA -0.054 nan 4.420 nan 0.000 0.221 38 P C 0.294 177.635 177.300 0.069 0.000 1.141 38 P CA 1.065 64.265 63.100 0.168 0.000 0.794 38 P CB -0.034 31.720 31.700 0.089 0.000 0.764 39 D N 0.105 120.577 120.400 0.120 0.000 2.741 39 D HA 0.036 4.610 4.640 -0.109 0.000 0.233 39 D C -0.518 175.854 176.300 0.121 0.000 1.160 39 D CA -0.655 53.375 54.000 0.050 0.000 1.003 39 D CB -0.474 40.365 40.800 0.064 0.000 1.064 39 D HN 0.181 nan 8.370 nan 0.000 0.503 40 W N 1.851 123.091 121.300 -0.100 0.000 2.882 40 W HA 0.619 5.213 4.660 -0.110 0.000 0.345 40 W C -1.056 175.349 176.519 -0.190 0.000 1.125 40 W CA -1.284 55.994 57.345 -0.112 0.000 1.167 40 W CB 0.126 29.519 29.460 -0.111 0.000 1.431 40 W HN 0.184 nan 8.180 nan 0.000 0.543 41 C N 0.320 119.566 119.300 -0.089 0.000 3.171 41 C HA 1.002 5.397 4.460 -0.109 0.000 0.308 41 C C 0.125 174.891 174.990 -0.373 0.000 1.334 41 C CA -0.135 58.590 59.018 -0.487 0.000 1.473 41 C CB 1.501 28.956 27.740 -0.475 0.000 1.866 41 C HN 1.132 nan 8.230 nan 0.000 0.465 42 G N -0.144 108.126 108.800 -0.883 0.000 2.537 42 G HA2 0.836 4.730 3.960 -0.109 0.000 0.308 42 G HA3 0.836 4.730 3.960 -0.109 0.000 0.308 42 G C -1.811 172.592 174.900 -0.829 0.000 1.237 42 G CA -0.610 43.822 45.100 -1.114 0.000 0.968 42 G HN 0.686 nan 8.290 nan 0.000 0.481 43 F N -0.381 119.536 119.950 -0.054 0.000 2.547 43 F HA 0.733 5.196 4.527 -0.106 0.000 0.316 43 F C 0.647 176.801 175.800 0.590 0.000 1.121 43 F CA -0.102 58.074 58.000 0.295 0.000 0.911 43 F CB 2.787 41.824 39.000 0.061 0.000 1.179 43 F HN 0.879 nan 8.300 nan 0.000 0.443 44 G N 1.522 110.820 108.800 0.830 0.000 2.664 44 G HA2 0.540 4.434 3.960 -0.109 0.000 0.303 44 G HA3 0.540 4.434 3.960 -0.109 0.000 0.303 44 G C -1.911 173.273 174.900 0.474 0.000 1.243 44 G CA -0.574 44.885 45.100 0.597 0.000 0.826 44 G HN 0.500 nan 8.290 nan 0.000 0.498 45 D N -1.744 118.797 120.400 0.234 0.000 2.831 45 D HA 0.600 5.175 4.640 -0.109 0.000 0.240 45 D C 1.701 178.053 176.300 0.086 0.000 1.183 45 D CA 0.411 54.502 54.000 0.152 0.000 1.079 45 D CB 0.271 41.128 40.800 0.094 0.000 1.262 45 D HN 0.784 nan 8.370 nan 0.000 0.634 46 A N -0.608 122.276 122.820 0.108 0.000 1.978 46 A HA -0.170 4.085 4.320 -0.109 0.000 0.220 46 A C 1.945 179.625 177.584 0.160 0.000 1.170 46 A CA 1.409 53.530 52.037 0.138 0.000 0.636 46 A CB -0.828 18.316 19.000 0.239 0.000 0.810 46 A HN 0.430 nan 8.150 nan 0.000 0.448 47 R N 0.115 120.713 120.500 0.163 0.000 2.323 47 R HA 0.032 4.307 4.340 -0.109 0.000 0.198 47 R C 0.592 176.953 176.300 0.101 0.000 0.988 47 R CA 0.874 57.090 56.100 0.194 0.000 1.041 47 R CB -0.016 30.445 30.300 0.267 0.000 0.926 47 R HN 0.600 nan 8.270 nan 0.000 0.476 48 S N -1.486 114.222 115.700 0.013 0.000 3.082 48 S HA 0.093 4.497 4.470 -0.109 0.000 0.253 48 S C -0.671 173.893 174.600 -0.059 0.000 0.961 48 S CA -0.791 57.314 58.200 -0.159 0.000 1.129 48 S CB 0.499 63.411 63.200 -0.480 0.000 1.083 48 S HN -0.011 nan 8.310 nan 0.000 0.605 49 D N 0.910 121.306 120.400 -0.006 0.000 2.460 49 D HA 0.390 4.965 4.640 -0.109 0.000 0.232 49 D C 0.262 176.563 176.300 0.002 0.000 1.079 49 D CA -0.574 53.419 54.000 -0.013 0.000 0.864 49 D CB 0.922 41.700 40.800 -0.036 0.000 1.048 49 D HN 0.162 nan 8.370 nan 0.000 0.523 50 c N 2.801 121.404 118.600 0.004 0.000 2.546 50 c HA 0.241 4.745 4.570 -0.109 0.000 0.275 50 c C 2.091 176.184 174.090 0.004 0.000 1.393 50 c CA 0.523 56.859 56.329 0.011 0.000 1.703 50 c CB -1.160 41.360 42.510 0.017 0.000 1.710 50 c HN 0.760 nan 8.230 nan 0.000 0.581 51 G N -0.137 108.659 108.800 -0.008 0.000 2.719 51 G HA2 -0.033 3.862 3.960 -0.109 0.000 0.211 51 G HA3 -0.033 3.862 3.960 -0.109 0.000 0.211 51 G C 0.659 175.553 174.900 -0.011 0.000 1.140 51 G CA -0.044 45.048 45.100 -0.013 0.000 0.790 51 G HN 0.523 nan 8.290 nan 0.000 0.529 52 N N 1.464 120.162 118.700 -0.003 0.000 2.412 52 N HA -0.030 4.644 4.740 -0.109 0.000 0.254 52 N C 1.683 177.202 175.510 0.014 0.000 1.232 52 N CA 0.224 53.283 53.050 0.015 0.000 0.880 52 N CB 0.872 39.380 38.487 0.035 0.000 1.076 52 N HN 0.425 nan 8.380 nan 0.000 0.458 53 K N 3.309 123.706 120.400 -0.006 0.000 2.362 53 K HA -0.102 4.153 4.320 -0.109 0.000 0.200 53 K C 0.699 177.212 176.600 -0.144 0.000 1.046 53 K CA 1.149 57.384 56.287 -0.086 0.000 0.952 53 K CB -0.083 32.333 32.500 -0.141 0.000 0.753 53 K HN 0.576 nan 8.250 nan 0.000 0.466 54 H N 1.218 120.268 119.070 -0.033 0.000 2.547 54 H HA 0.086 4.576 4.556 -0.109 0.000 0.266 54 H C -0.021 175.304 175.328 -0.006 0.000 0.988 54 H CA 0.332 56.365 56.048 -0.026 0.000 1.147 54 H CB 0.219 29.950 29.762 -0.050 0.000 1.365 54 H HN 0.129 nan 8.280 nan 0.000 0.589 55 T N 3.801 118.400 114.554 0.075 0.000 2.928 55 T HA 0.023 4.308 4.350 -0.109 0.000 0.305 55 T C -1.203 173.520 174.700 0.038 0.000 1.035 55 T CA -0.783 61.350 62.100 0.054 0.000 1.145 55 T CB 1.285 70.172 68.868 0.033 0.000 0.963 55 T HN 0.336 nan 8.240 nan 0.000 0.545 56 P HA 0.264 nan 4.420 nan 0.000 0.261 56 P C 0.792 178.131 177.300 0.066 0.000 1.352 56 P CA -0.022 63.108 63.100 0.049 0.000 0.891 56 P CB 0.339 32.061 31.700 0.037 0.000 1.383 57 K N 0.557 121.007 120.400 0.082 0.000 2.148 57 K HA -0.034 4.220 4.320 -0.109 0.000 0.204 57 K C 1.803 178.471 176.600 0.114 0.000 1.050 57 K CA 1.695 58.039 56.287 0.094 0.000 0.942 57 K CB -0.108 32.456 32.500 0.107 0.000 0.724 57 K HN 0.218 nan 8.250 nan 0.000 0.446 58 S N 0.420 116.196 115.700 0.128 0.000 2.593 58 S HA 0.106 4.511 4.470 -0.109 0.000 0.217 58 S C 0.761 175.474 174.600 0.187 0.000 0.966 58 S CA -0.266 58.029 58.200 0.159 0.000 0.914 58 S CB -0.259 62.991 63.200 0.083 0.000 0.776 58 S HN 0.053 nan 8.310 nan 0.000 0.523 59 L N 1.714 123.013 121.223 0.127 0.000 2.417 59 L HA 0.336 4.610 4.340 -0.109 0.000 0.268 59 L C 0.421 177.354 176.870 0.106 0.000 1.158 59 L CA -0.379 54.521 54.840 0.100 0.000 0.819 59 L CB 0.533 42.622 42.059 0.051 0.000 1.112 59 L HN 0.087 nan 8.230 nan 0.000 0.458 60 D N 1.324 121.786 120.400 0.102 0.000 2.433 60 D HA 0.237 4.812 4.640 -0.109 0.000 0.211 60 D C 0.044 176.319 176.300 -0.042 0.000 1.114 60 D CA 0.184 54.218 54.000 0.058 0.000 0.837 60 D CB 0.403 41.299 40.800 0.159 0.000 0.984 60 D HN 0.377 nan 8.370 nan 0.000 0.505 61 I N -3.278 117.266 120.570 -0.044 0.000 3.067 61 I HA 0.627 4.732 4.170 -0.109 0.000 0.312 61 I C -2.627 173.486 176.117 -0.006 0.000 1.073 61 I CA -2.818 58.447 61.300 -0.058 0.000 1.016 61 I CB 1.536 39.447 38.000 -0.148 0.000 1.227 61 I HN -0.415 nan 8.210 nan 0.000 0.456 62 P HA 0.073 nan 4.420 nan 0.000 0.268 62 P C -0.041 177.292 177.300 0.056 0.000 1.204 62 P CA -0.046 63.081 63.100 0.045 0.000 0.768 62 P CB 0.763 32.502 31.700 0.066 0.000 0.842 63 Q N 2.668 122.495 119.800 0.044 0.000 2.124 63 Q HA -0.206 4.069 4.340 -0.109 0.000 0.202 63 Q C 1.521 177.554 176.000 0.055 0.000 0.977 63 Q CA 1.311 57.139 55.803 0.042 0.000 0.850 63 Q CB 0.022 28.780 28.738 0.033 0.000 0.901 63 Q HN 0.503 nan 8.270 nan 0.000 0.429 64 E N 0.087 120.325 120.200 0.063 0.000 2.516 64 E HA -0.142 4.142 4.350 -0.109 0.000 0.199 64 E C 1.303 177.961 176.600 0.098 0.000 1.069 64 E CA 0.532 56.972 56.400 0.067 0.000 0.876 64 E CB -0.006 29.730 29.700 0.061 0.000 0.843 64 E HN 0.484 nan 8.360 nan 0.000 0.530 65 L N -0.224 121.084 121.223 0.141 0.000 2.590 65 L HA 0.108 4.383 4.340 -0.109 0.000 0.227 65 L C 2.186 179.204 176.870 0.247 0.000 1.099 65 L CA -0.239 54.742 54.840 0.235 0.000 0.872 65 L CB -0.111 42.181 42.059 0.388 0.000 1.088 65 L HN 0.131 nan 8.230 nan 0.000 0.479 66 c N 1.506 120.196 118.600 0.150 0.000 2.385 66 c HA -0.143 4.362 4.570 -0.109 0.000 0.275 66 c C 0.143 174.305 174.090 0.119 0.000 1.199 66 c CA 1.165 57.569 56.329 0.125 0.000 1.782 66 c CB -1.384 41.161 42.510 0.058 0.000 2.068 66 c HN 0.373 nan 8.230 nan 0.000 0.471 67 P HA -0.073 nan 4.420 nan 0.000 0.228 67 P C 1.352 178.596 177.300 -0.092 0.000 1.151 67 P CA 1.258 64.352 63.100 -0.011 0.000 0.770 67 P CB -0.165 31.518 31.700 -0.029 0.000 0.786 68 K N -1.562 118.758 120.400 -0.132 0.000 2.314 68 K HA 0.117 4.371 4.320 -0.109 0.000 0.198 68 K C 0.603 176.955 176.600 -0.413 0.000 1.045 68 K CA 0.310 56.327 56.287 -0.451 0.000 0.988 68 K CB -0.227 31.708 32.500 -0.942 0.000 0.783 68 K HN 0.232 nan 8.250 nan 0.000 0.484 69 F N 0.693 120.536 119.950 -0.178 0.000 2.371 69 F HA 0.133 4.594 4.527 -0.109 0.000 0.329 69 F C 0.904 176.660 175.800 -0.073 0.000 1.107 69 F CA -0.438 57.504 58.000 -0.098 0.000 1.137 69 F CB 1.365 40.392 39.000 0.045 0.000 1.214 69 F HN -0.310 nan 8.300 nan 0.000 0.536 70 S N 2.190 117.959 115.700 0.115 0.000 2.532 70 S HA 0.655 5.059 4.470 -0.109 0.000 0.318 70 S C -1.022 173.848 174.600 0.449 0.000 1.083 70 S CA -0.259 58.096 58.200 0.257 0.000 1.131 70 S CB -0.087 63.232 63.200 0.199 0.000 0.973 70 S HN 0.567 nan 8.310 nan 0.000 0.468 71 S N 3.671 119.460 115.700 0.148 0.000 2.540 71 S HA 0.616 5.021 4.470 -0.109 0.000 0.275 71 S C -0.914 173.304 174.600 -0.638 0.000 1.123 71 S CA -0.914 57.259 58.200 -0.045 0.000 0.907 71 S CB 1.868 65.145 63.200 0.129 0.000 1.081 71 S HN 0.819 nan 8.310 nan 0.000 0.476 72 R N 1.064 121.145 120.500 -0.698 0.000 2.574 72 R HA 0.473 4.747 4.340 -0.109 0.000 0.288 72 R C -0.992 175.206 176.300 -0.171 0.000 1.004 72 R CA -0.339 55.391 56.100 -0.617 0.000 0.895 72 R CB 1.135 30.835 30.300 -0.999 0.000 1.191 72 R HN 0.616 nan 8.270 nan 0.000 0.444 73 T N 2.760 117.264 114.554 -0.085 0.000 2.866 73 T HA 0.180 4.465 4.350 -0.109 0.000 0.293 73 T C 1.218 175.961 174.700 0.072 0.000 1.005 73 T CA 1.831 63.949 62.100 0.029 0.000 1.162 73 T CB 0.659 69.542 68.868 0.024 0.000 0.968 73 T HN 0.913 nan 8.240 nan 0.000 0.530 74 G N 2.817 111.701 108.800 0.140 0.000 2.225 74 G HA2 -0.259 3.636 3.960 -0.109 0.000 0.254 74 G HA3 -0.259 3.636 3.960 -0.109 0.000 0.254 74 G C 0.465 175.485 174.900 0.201 0.000 0.988 74 G CA 0.280 45.479 45.100 0.165 0.000 0.625 74 G HN 0.877 nan 8.290 nan 0.000 0.527 75 S N -0.460 115.374 115.700 0.223 0.000 2.730 75 S HA 0.866 5.270 4.470 -0.109 0.000 0.284 75 S C 0.267 175.141 174.600 0.457 0.000 1.153 75 S CA 0.871 59.281 58.200 0.349 0.000 0.995 75 S CB 1.508 64.930 63.200 0.370 0.000 1.058 75 S HN 1.915 nan 8.310 nan 0.000 0.552 76 S N 0.906 116.960 115.700 0.589 0.000 2.567 76 S HA 0.348 4.752 4.470 -0.109 0.000 0.270 76 S C 0.502 175.383 174.600 0.469 0.000 1.152 76 S CA -0.785 57.746 58.200 0.551 0.000 0.835 76 S CB 0.619 64.117 63.200 0.498 0.000 1.115 76 S HN 0.635 nan 8.310 nan 0.000 0.459 77 M N 0.711 120.406 119.600 0.159 0.000 2.279 77 M HA 0.047 4.461 4.480 -0.109 0.000 0.264 77 M C 1.506 177.799 176.300 -0.011 0.000 1.062 77 M CA 1.517 56.835 55.300 0.030 0.000 1.099 77 M CB -0.521 32.050 32.600 -0.048 0.000 1.394 77 M HN 0.764 nan 8.290 nan 0.000 0.426 78 F N 1.390 121.133 119.950 -0.345 0.000 2.128 78 F HA -0.100 4.359 4.527 -0.113 0.000 0.295 78 F C 1.894 177.570 175.800 -0.207 0.000 1.100 78 F CA 1.284 58.773 58.000 -0.850 0.000 1.260 78 F CB -0.313 38.433 39.000 -0.424 0.000 1.009 78 F HN -0.056 nan 8.300 nan 0.000 0.476 79 I N -0.550 120.080 120.570 0.099 0.000 2.127 79 I HA -0.340 3.764 4.170 -0.109 0.000 0.241 79 I C 2.469 178.666 176.117 0.134 0.000 1.075 79 I CA 1.673 63.098 61.300 0.209 0.000 1.334 79 I CB -0.826 37.406 38.000 0.387 0.000 1.040 79 I HN 0.010 nan 8.210 nan 0.000 0.405 80 S N 0.350 116.172 115.700 0.203 0.000 2.419 80 S HA -0.227 4.178 4.470 -0.109 0.000 0.233 80 S C 1.907 176.477 174.600 -0.051 0.000 1.016 80 S CA 1.526 59.838 58.200 0.188 0.000 0.974 80 S CB -0.330 63.139 63.200 0.448 0.000 0.786 80 S HN 0.362 nan 8.310 nan 0.000 0.492 81 M N 0.926 120.420 119.600 -0.177 0.000 2.117 81 M HA -0.130 4.285 4.480 -0.109 0.000 0.262 81 M C 1.649 177.597 176.300 -0.588 0.000 1.065 81 M CA 1.775 56.837 55.300 -0.397 0.000 1.114 81 M CB -0.194 32.080 32.600 -0.544 0.000 1.361 81 M HN 0.267 nan 8.290 nan 0.000 0.408 82 H N -2.426 116.349 119.070 -0.492 0.000 2.557 82 H HA 0.149 4.637 4.556 -0.113 0.000 0.281 82 H C -0.223 174.555 175.328 -0.917 0.000 0.990 82 H CA 0.412 55.950 56.048 -0.849 0.000 1.278 82 H CB 0.241 29.113 29.762 -1.483 0.000 1.451 82 H HN 0.340 nan 8.280 nan 0.000 0.516 83 W N 1.778 122.921 121.300 -0.262 0.000 2.781 83 W HA 0.278 4.876 4.660 -0.103 0.000 0.345 83 W C -0.096 176.358 176.519 -0.109 0.000 1.085 83 W CA -0.746 56.447 57.345 -0.254 0.000 1.198 83 W CB 1.162 30.309 29.460 -0.521 0.000 1.423 83 W HN -0.072 nan 8.180 nan 0.000 0.532 84 N N 1.499 120.308 118.700 0.183 0.000 2.434 84 N HA 0.108 4.783 4.740 -0.109 0.000 0.266 84 N C -0.056 175.574 175.510 0.200 0.000 1.223 84 N CA -0.424 52.715 53.050 0.148 0.000 0.972 84 N CB 0.290 38.837 38.487 0.099 0.000 1.207 84 N HN 0.228 nan 8.380 nan 0.000 0.525 85 N N 0.185 118.979 118.700 0.156 0.000 2.293 85 N HA 0.224 4.898 4.740 -0.109 0.000 0.253 85 N C 0.680 176.272 175.510 0.136 0.000 1.248 85 N CA 1.022 54.159 53.050 0.144 0.000 0.845 85 N CB 0.007 38.556 38.487 0.105 0.000 1.073 85 N HN 0.723 nan 8.380 nan 0.000 0.464 86 G N -0.415 108.458 108.800 0.122 0.000 2.362 86 G HA2 0.099 3.994 3.960 -0.109 0.000 0.656 86 G HA3 0.099 3.994 3.960 -0.109 0.000 0.656 86 G C -0.297 174.646 174.900 0.073 0.000 1.376 86 G CA -0.265 44.888 45.100 0.088 0.000 0.971 86 G HN 0.783 nan 8.290 nan 0.000 0.636 87 S N -1.203 114.502 115.700 0.009 0.000 3.521 87 S HA 0.095 4.500 4.470 -0.109 0.000 0.362 87 S C 2.548 176.993 174.600 -0.259 0.000 1.044 87 S CA 2.525 60.686 58.200 -0.065 0.000 1.091 87 S CB -1.353 61.857 63.200 0.017 0.000 0.908 87 S HN 2.918 nan 8.310 nan 0.000 0.473 88 G N -0.976 107.672 108.800 -0.254 0.000 2.217 88 G HA2 -0.286 3.609 3.960 -0.109 0.000 0.246 88 G HA3 -0.286 3.609 3.960 -0.109 0.000 0.246 88 G C -0.054 174.542 174.900 -0.508 0.000 0.990 88 G CA 0.006 44.864 45.100 -0.402 0.000 0.627 88 G HN 0.644 nan 8.290 nan 0.000 0.522 89 F N 2.272 122.085 119.950 -0.228 0.000 2.404 89 F HA 0.467 4.931 4.527 -0.107 0.000 0.345 89 F C 0.135 175.909 175.800 -0.045 0.000 1.110 89 F CA -0.691 57.186 58.000 -0.205 0.000 1.130 89 F CB 1.086 39.886 39.000 -0.333 0.000 1.129 89 F HN -0.098 nan 8.300 nan 0.000 0.500 90 D N 3.413 123.929 120.400 0.193 0.000 2.412 90 D HA 0.404 4.979 4.640 -0.109 0.000 0.224 90 D C -0.210 176.238 176.300 0.247 0.000 1.093 90 D CA -0.052 54.054 54.000 0.177 0.000 0.850 90 D CB 1.651 42.528 40.800 0.129 0.000 1.046 90 D HN 0.543 nan 8.370 nan 0.000 0.507 91 A N 2.650 125.616 122.820 0.242 0.000 2.279 91 A HA 0.719 4.973 4.320 -0.109 0.000 0.303 91 A C -0.805 176.966 177.584 0.313 0.000 1.108 91 A CA -0.540 51.660 52.037 0.271 0.000 0.830 91 A CB 0.828 19.953 19.000 0.208 0.000 1.106 91 A HN 0.570 nan 8.150 nan 0.000 0.493 92 F N 0.243 120.259 119.950 0.110 0.000 2.604 92 F HA 0.320 4.781 4.527 -0.109 0.000 0.316 92 F C -0.974 174.831 175.800 0.008 0.000 1.136 92 F CA -0.840 57.141 58.000 -0.032 0.000 0.989 92 F CB 1.850 40.688 39.000 -0.270 0.000 1.258 92 F HN 0.525 nan 8.300 nan 0.000 0.451 93 D N 5.763 125.688 120.400 -0.792 0.000 2.671 93 D HA 0.016 4.590 4.640 -0.109 0.000 0.228 93 D C -0.447 175.286 176.300 -0.944 0.000 1.102 93 D CA 0.511 54.124 54.000 -0.645 0.000 1.044 93 D CB -0.539 40.035 40.800 -0.377 0.000 1.113 93 D HN 0.329 nan 8.370 nan 0.000 0.480 94 Y N 0.997 120.937 120.300 -0.601 0.000 2.881 94 Y HA -0.048 4.437 4.550 -0.108 0.000 0.335 94 Y C 1.306 177.282 175.900 0.127 0.000 1.263 94 Y CA 0.543 58.629 58.100 -0.024 0.000 1.572 94 Y CB 0.439 39.195 38.460 0.494 0.000 1.237 94 Y HN -0.026 nan 8.280 nan 0.000 0.568 95 S N 4.028 119.917 115.700 0.315 0.000 2.626 95 S HA 0.526 4.931 4.470 -0.109 0.000 0.275 95 S C -1.430 173.280 174.600 0.182 0.000 1.175 95 S CA -0.726 57.627 58.200 0.254 0.000 0.982 95 S CB 0.630 63.883 63.200 0.089 0.000 1.093 95 S HN 0.726 nan 8.310 nan 0.000 0.472 96 N N 1.641 120.474 118.700 0.222 0.000 3.020 96 N HA 0.631 5.306 4.740 -0.109 0.000 0.248 96 N C -1.895 173.670 175.510 0.091 0.000 1.480 96 N CA -0.220 52.824 53.050 -0.010 0.000 0.874 96 N CB 2.000 40.188 38.487 -0.498 0.000 1.433 96 N HN 0.681 nan 8.380 nan 0.000 0.530 97 c N -0.046 118.543 118.600 -0.018 0.000 2.609 97 c HA 0.968 5.472 4.570 -0.109 0.000 0.313 97 c C 0.111 174.188 174.090 -0.022 0.000 1.175 97 c CA -0.686 55.657 56.329 0.023 0.000 1.434 97 c CB 0.740 43.255 42.510 0.007 0.000 2.005 97 c HN 0.768 nan 8.230 nan 0.000 0.471 98 G N 1.587 110.410 108.800 0.039 0.000 2.503 98 G HA2 0.426 4.321 3.960 -0.109 0.000 0.305 98 G HA3 0.426 4.321 3.960 -0.109 0.000 0.305 98 G C -0.076 174.880 174.900 0.093 0.000 1.575 98 G CA -0.305 44.823 45.100 0.046 0.000 0.890 98 G HN 0.515 nan 8.290 nan 0.000 0.612 99 V N 0.652 120.623 119.914 0.094 0.000 2.343 99 V HA -0.037 4.017 4.120 -0.109 0.000 0.247 99 V C 1.261 177.403 176.094 0.080 0.000 1.051 99 V CA 1.927 64.278 62.300 0.085 0.000 1.036 99 V CB -0.469 31.412 31.823 0.097 0.000 0.654 99 V HN 0.687 nan 8.190 nan 0.000 0.451 100 E N -0.160 120.133 120.200 0.156 0.000 2.179 100 E HA 0.570 4.855 4.350 -0.109 0.000 0.275 100 E C -0.802 175.947 176.600 0.249 0.000 0.945 100 E CA -0.466 56.054 56.400 0.201 0.000 0.792 100 E CB 1.553 31.441 29.700 0.312 0.000 1.125 100 E HN 0.370 nan 8.360 nan 0.000 0.397 101 K N 1.279 121.817 120.400 0.230 0.000 2.427 101 K HA 0.515 4.770 4.320 -0.109 0.000 0.252 101 K C -1.320 175.393 176.600 0.189 0.000 0.931 101 K CA -0.799 55.605 56.287 0.195 0.000 0.793 101 K CB 2.500 35.117 32.500 0.196 0.000 1.211 101 K HN 0.150 nan 8.250 nan 0.000 0.426 102 V N 3.765 123.739 119.914 0.101 0.000 2.376 102 V HA 0.383 4.438 4.120 -0.109 0.000 0.287 102 V C -1.159 175.058 176.094 0.205 0.000 1.015 102 V CA -0.734 61.676 62.300 0.184 0.000 0.834 102 V CB 0.353 32.276 31.823 0.166 0.000 1.001 102 V HN 0.589 nan 8.190 nan 0.000 0.428 103 F N 4.864 125.041 119.950 0.378 0.000 2.405 103 F HA 0.490 4.953 4.527 -0.107 0.000 0.355 103 F C -0.238 175.873 175.800 0.517 0.000 1.121 103 F CA -0.381 57.898 58.000 0.464 0.000 1.112 103 F CB 1.186 40.413 39.000 0.377 0.000 1.126 103 F HN 0.530 nan 8.300 nan 0.000 0.481 104 Y N 4.092 124.728 120.300 0.560 0.000 2.544 104 Y HA 0.444 4.929 4.550 -0.109 0.000 0.347 104 Y C -1.311 174.794 175.900 0.342 0.000 1.089 104 Y CA -1.000 57.339 58.100 0.399 0.000 1.230 104 Y CB 0.057 38.727 38.460 0.350 0.000 1.101 104 Y HN 0.704 nan 8.280 nan 0.000 0.641 105 E N 0.579 120.850 120.200 0.118 0.000 2.429 105 E HA 0.819 5.104 4.350 -0.109 0.000 0.280 105 E C 0.123 176.720 176.600 -0.004 0.000 1.068 105 E CA -0.608 55.802 56.400 0.016 0.000 0.837 105 E CB 1.156 31.009 29.700 0.255 0.000 1.357 105 E HN 0.475 nan 8.360 nan 0.000 0.455 106 G N -0.526 108.288 108.800 0.023 0.000 3.345 106 G HA2 -0.221 3.674 3.960 -0.109 0.000 0.199 106 G HA3 -0.221 3.674 3.960 -0.109 0.000 0.199 106 G C 0.920 175.832 174.900 0.020 0.000 1.057 106 G CA -0.010 45.115 45.100 0.043 0.000 0.865 106 G HN 0.801 nan 8.290 nan 0.000 0.449 107 V N 2.139 121.918 119.914 -0.224 0.000 2.546 107 V HA -0.152 3.902 4.120 -0.109 0.000 0.254 107 V C 2.257 178.184 176.094 -0.278 0.000 1.076 107 V CA 2.725 64.731 62.300 -0.491 0.000 1.087 107 V CB -0.404 30.734 31.823 -1.142 0.000 0.674 107 V HN 0.507 nan 8.190 nan 0.000 0.470 108 N N -1.025 117.662 118.700 -0.021 0.000 2.512 108 N HA -0.028 4.646 4.740 -0.109 0.000 0.183 108 N C 0.290 175.971 175.510 0.285 0.000 1.073 108 N CA 0.681 53.859 53.050 0.214 0.000 0.911 108 N CB -0.005 38.621 38.487 0.230 0.000 0.964 108 N HN 0.578 nan 8.380 nan 0.000 0.447 109 F N 1.138 121.240 119.950 0.253 0.000 2.453 109 F HA 0.279 4.743 4.527 -0.105 0.000 0.358 109 F C -0.133 175.828 175.800 0.269 0.000 1.129 109 F CA -0.457 57.729 58.000 0.310 0.000 1.200 109 F CB 0.551 39.853 39.000 0.504 0.000 1.431 109 F HN -0.286 nan 8.300 nan 0.000 0.503 110 S N 3.798 119.757 115.700 0.432 0.000 2.715 110 S HA 0.391 4.795 4.470 -0.109 0.000 0.307 110 S C -1.875 172.952 174.600 0.378 0.000 1.119 110 S CA -1.237 57.200 58.200 0.396 0.000 0.937 110 S CB 1.880 65.280 63.200 0.334 0.000 1.150 110 S HN 0.241 nan 8.310 nan 0.000 0.521 111 P HA -0.146 nan 4.420 nan 0.000 0.219 111 P C 1.147 178.570 177.300 0.206 0.000 1.146 111 P CA 1.204 64.467 63.100 0.272 0.000 0.808 111 P CB -0.055 31.783 31.700 0.230 0.000 0.779 112 H N 0.154 119.323 119.070 0.165 0.000 2.431 112 H HA -0.153 4.338 4.556 -0.109 0.000 0.297 112 H C 2.077 177.403 175.328 -0.004 0.000 1.115 112 H CA 1.721 57.817 56.048 0.079 0.000 1.277 112 H CB -0.353 29.466 29.762 0.095 0.000 1.372 112 H HN -0.086 nan 8.280 nan 0.000 0.516 113 R N 0.111 120.557 120.500 -0.090 0.000 2.241 113 R HA -0.127 4.147 4.340 -0.109 0.000 0.224 113 R C 0.087 176.230 176.300 -0.262 0.000 1.101 113 R CA 0.988 56.916 56.100 -0.287 0.000 0.995 113 R CB 0.018 30.036 30.300 -0.469 0.000 0.870 113 R HN 0.484 nan 8.270 nan 0.000 0.463 114 N N -1.003 117.616 118.700 -0.134 0.000 2.721 114 N HA -0.304 4.370 4.740 -0.109 0.000 0.249 114 N C -1.032 174.445 175.510 -0.055 0.000 1.072 114 N CA 1.266 54.268 53.050 -0.079 0.000 0.710 114 N CB -1.741 36.659 38.487 -0.145 0.000 0.993 114 N HN 0.400 nan 8.380 nan 0.000 0.547 115 Y N 0.344 120.555 120.300 -0.150 0.000 2.301 115 Y HA 0.496 4.980 4.550 -0.111 0.000 0.325 115 Y C 0.703 176.605 175.900 0.003 0.000 1.203 115 Y CA 0.187 58.185 58.100 -0.171 0.000 1.255 115 Y CB 1.411 39.667 38.460 -0.341 0.000 1.232 115 Y HN 0.083 nan 8.280 nan 0.000 0.501 116 T N 4.428 118.685 114.554 -0.497 0.000 2.957 116 T HA 0.173 4.458 4.350 -0.109 0.000 0.336 116 T C -0.583 173.876 174.700 -0.401 0.000 1.462 116 T CA -0.457 61.594 62.100 -0.081 0.000 1.073 116 T CB 0.668 69.615 68.868 0.132 0.000 1.319 116 T HN 0.934 nan 8.240 nan 0.000 0.485 117 c N 3.541 122.197 118.600 0.093 0.000 2.543 117 c HA 0.509 5.014 4.570 -0.109 0.000 0.289 117 c C 0.609 174.585 174.090 -0.190 0.000 1.368 117 c CA 0.335 56.639 56.329 -0.042 0.000 1.778 117 c CB -0.779 41.834 42.510 0.170 0.000 2.155 117 c HN 0.840 nan 8.230 nan 0.000 0.529 118 Y N 0.162 120.564 120.300 0.169 0.000 3.303 118 Y HA 0.371 4.859 4.550 -0.104 0.000 0.326 118 Y C 1.398 177.372 175.900 0.124 0.000 1.476 118 Y CA -0.147 58.039 58.100 0.143 0.000 0.816 118 Y CB -0.144 38.426 38.460 0.183 0.000 1.213 118 Y HN -0.106 nan 8.280 nan 0.000 0.806 119 Q N 0.973 120.954 119.800 0.301 0.000 2.222 119 Q HA 0.019 4.293 4.340 -0.109 0.000 0.206 119 Q C 1.309 177.396 176.000 0.145 0.000 0.877 119 Q CA -0.063 55.841 55.803 0.168 0.000 0.958 119 Q CB 0.113 28.921 28.738 0.117 0.000 1.075 119 Q HN 0.486 nan 8.270 nan 0.000 0.483 120 E N 0.032 120.342 120.200 0.183 0.000 2.204 120 E HA -0.062 4.223 4.350 -0.109 0.000 0.194 120 E C 0.904 177.600 176.600 0.161 0.000 0.989 120 E CA 1.070 57.544 56.400 0.124 0.000 0.824 120 E CB -0.309 29.426 29.700 0.059 0.000 0.756 120 E HN 0.170 nan 8.360 nan 0.000 0.477 121 G N 0.524 109.467 108.800 0.237 0.000 2.804 121 G HA2 -0.319 3.576 3.960 -0.109 0.000 0.230 121 G HA3 -0.319 3.576 3.960 -0.109 0.000 0.230 121 G C 0.651 175.777 174.900 0.377 0.000 1.386 121 G CA 0.351 45.599 45.100 0.247 0.000 0.875 121 G HN 0.211 nan 8.290 nan 0.000 0.557 122 S N -0.060 115.830 115.700 0.317 0.000 2.356 122 S HA -0.164 4.241 4.470 -0.109 0.000 0.223 122 S C 2.893 177.704 174.600 0.352 0.000 1.032 122 S CA 2.720 61.148 58.200 0.381 0.000 1.005 122 S CB -0.529 62.829 63.200 0.263 0.000 0.867 122 S HN 1.867 nan 8.310 nan 0.000 0.449 123 S N 1.678 117.514 115.700 0.227 0.000 2.382 123 S HA -0.052 4.353 4.470 -0.109 0.000 0.228 123 S C 2.119 176.798 174.600 0.132 0.000 1.027 123 S CA 1.303 59.600 58.200 0.161 0.000 0.991 123 S CB -1.157 62.108 63.200 0.108 0.000 0.823 123 S HN 0.506 nan 8.310 nan 0.000 0.469 124 G N 0.114 108.987 108.800 0.122 0.000 2.442 124 G HA2 -0.194 3.700 3.960 -0.109 0.000 0.219 124 G HA3 -0.194 3.700 3.960 -0.109 0.000 0.219 124 G C 1.034 175.869 174.900 -0.109 0.000 1.141 124 G CA 0.781 45.875 45.100 -0.011 0.000 0.763 124 G HN 0.684 nan 8.290 nan 0.000 0.554 125 W N -0.091 121.335 121.300 0.211 0.000 2.658 125 W HA 0.195 4.795 4.660 -0.101 0.000 0.263 125 W C 2.428 179.007 176.519 0.101 0.000 1.274 125 W CA -0.015 57.462 57.345 0.221 0.000 1.343 125 W CB 0.045 29.761 29.460 0.428 0.000 1.106 125 W HN -0.001 nan 8.180 nan 0.000 0.615 126 V N -0.889 119.186 119.914 0.268 0.000 2.548 126 V HA -0.254 3.801 4.120 -0.109 0.000 0.249 126 V C 2.174 178.284 176.094 0.027 0.000 1.055 126 V CA 1.982 64.363 62.300 0.134 0.000 1.065 126 V CB -0.946 30.959 31.823 0.137 0.000 0.681 126 V HN 0.037 nan 8.190 nan 0.000 0.462 127 S N 0.517 116.224 115.700 0.011 0.000 2.356 127 S HA -0.176 4.229 4.470 -0.109 0.000 0.223 127 S C 1.955 176.527 174.600 -0.045 0.000 1.032 127 S CA 1.504 59.686 58.200 -0.031 0.000 1.005 127 S CB -0.399 62.769 63.200 -0.052 0.000 0.867 127 S HN 0.617 nan 8.310 nan 0.000 0.449 128 N N 1.377 120.028 118.700 -0.081 0.000 2.120 128 N HA -0.098 4.576 4.740 -0.109 0.000 0.188 128 N C 1.630 177.102 175.510 -0.064 0.000 1.024 128 N CA 0.974 54.044 53.050 0.032 0.000 0.852 128 N CB -0.343 38.117 38.487 -0.046 0.000 1.003 128 N HN 0.420 nan 8.380 nan 0.000 0.424 129 K N 0.915 121.086 120.400 -0.382 0.000 2.057 129 K HA -0.053 4.201 4.320 -0.109 0.000 0.207 129 K C 1.794 178.192 176.600 -0.338 0.000 1.049 129 K CA 0.822 56.585 56.287 -0.873 0.000 0.931 129 K CB 0.022 32.182 32.500 -0.567 0.000 0.714 129 K HN -0.087 nan 8.250 nan 0.000 0.440 130 V N 0.697 120.519 119.914 -0.153 0.000 2.343 130 V HA -0.177 3.878 4.120 -0.109 0.000 0.247 130 V C 2.406 178.437 176.094 -0.105 0.000 1.051 130 V CA 2.129 64.378 62.300 -0.084 0.000 1.036 130 V CB -0.840 30.955 31.823 -0.047 0.000 0.654 130 V HN 0.620 nan 8.190 nan 0.000 0.451 131 G N -0.705 108.063 108.800 -0.052 0.000 2.446 131 G HA2 -0.343 3.552 3.960 -0.109 0.000 0.217 131 G HA3 -0.343 3.552 3.960 -0.109 0.000 0.217 131 G C 1.537 176.295 174.900 -0.237 0.000 1.168 131 G CA 1.241 46.359 45.100 0.030 0.000 0.771 131 G HN 0.504 nan 8.290 nan 0.000 0.551 132 F N 0.456 119.912 119.950 -0.822 0.000 2.039 132 F HA -0.011 4.448 4.527 -0.113 0.000 0.294 132 F C 2.547 177.842 175.800 -0.843 0.000 1.130 132 F CA 1.268 58.500 58.000 -1.279 0.000 1.189 132 F CB -0.472 37.807 39.000 -1.201 0.000 0.983 132 F HN 0.141 nan 8.300 nan 0.000 0.471 133 Y N 0.846 120.707 120.300 -0.731 0.000 2.256 133 Y HA -0.216 4.269 4.550 -0.107 0.000 0.288 133 Y C 2.842 178.124 175.900 -1.031 0.000 1.155 133 Y CA 1.640 59.105 58.100 -1.059 0.000 1.203 133 Y CB -1.210 36.801 38.460 -0.748 0.000 0.980 133 Y HN 0.110 nan 8.280 nan 0.000 0.530 134 S N -0.459 114.985 115.700 -0.427 0.000 2.356 134 S HA -0.203 4.202 4.470 -0.109 0.000 0.223 134 S C 2.028 176.398 174.600 -0.383 0.000 1.032 134 S CA 1.552 59.612 58.200 -0.234 0.000 1.005 134 S CB -0.220 62.917 63.200 -0.105 0.000 0.867 134 S HN 0.231 nan 8.310 nan 0.000 0.449 135 K N 1.513 121.641 120.400 -0.454 0.000 2.025 135 K HA 0.073 4.327 4.320 -0.109 0.000 0.207 135 K C 1.972 178.257 176.600 -0.525 0.000 1.049 135 K CA 0.848 56.886 56.287 -0.414 0.000 0.933 135 K CB -0.852 31.484 32.500 -0.274 0.000 0.714 135 K HN 0.226 nan 8.250 nan 0.000 0.438 136 L N 0.078 120.800 121.223 -0.835 0.000 2.013 136 L HA -0.217 4.057 4.340 -0.109 0.000 0.212 136 L C 1.882 178.427 176.870 -0.541 0.000 1.073 136 L CA 1.839 56.169 54.840 -0.851 0.000 0.753 136 L CB -0.713 40.529 42.059 -1.362 0.000 0.890 136 L HN 0.243 nan 8.230 nan 0.000 0.432 137 Y N -0.170 119.815 120.300 -0.525 0.000 2.145 137 Y HA -0.218 4.268 4.550 -0.107 0.000 0.286 137 Y C 3.107 178.900 175.900 -0.179 0.000 1.145 137 Y CA 1.217 59.109 58.100 -0.346 0.000 1.148 137 Y CB -1.609 36.784 38.460 -0.113 0.000 0.981 137 Y HN 0.505 nan 8.280 nan 0.000 0.507 138 S N -0.507 115.040 115.700 -0.255 0.000 2.383 138 S HA -0.203 4.202 4.470 -0.109 0.000 0.227 138 S C 2.003 176.480 174.600 -0.206 0.000 1.026 138 S CA 1.306 59.246 58.200 -0.432 0.000 0.981 138 S CB -0.607 62.017 63.200 -0.959 0.000 0.818 138 S HN 0.438 nan 8.310 nan 0.000 0.472 139 M N 1.432 120.909 119.600 -0.206 0.000 2.132 139 M HA 0.050 4.465 4.480 -0.109 0.000 0.263 139 M C 2.748 179.006 176.300 -0.070 0.000 1.065 139 M CA 1.449 56.670 55.300 -0.132 0.000 1.122 139 M CB -0.702 31.809 32.600 -0.149 0.000 1.365 139 M HN 0.565 nan 8.290 nan 0.000 0.411 140 A N 0.347 123.135 122.820 -0.054 0.000 1.978 140 A HA -0.183 4.072 4.320 -0.109 0.000 0.220 140 A C 2.235 179.861 177.584 0.071 0.000 1.170 140 A CA 2.135 54.200 52.037 0.047 0.000 0.636 140 A CB -0.973 18.125 19.000 0.163 0.000 0.810 140 A HN 0.602 nan 8.150 nan 0.000 0.448 141 S N -0.465 115.266 115.700 0.051 0.000 2.469 141 S HA -0.119 4.286 4.470 -0.109 0.000 0.238 141 S C 1.567 176.159 174.600 -0.013 0.000 0.998 141 S CA 1.842 60.062 58.200 0.032 0.000 0.957 141 S CB -0.900 62.333 63.200 0.055 0.000 0.764 141 S HN 0.856 nan 8.310 nan 0.000 0.514 142 T N -2.097 112.450 114.554 -0.011 0.000 3.054 142 T HA 0.435 4.719 4.350 -0.109 0.000 0.255 142 T C 0.412 175.115 174.700 0.004 0.000 1.035 142 T CA -0.353 61.738 62.100 -0.014 0.000 0.941 142 T CB 0.139 68.996 68.868 -0.018 0.000 1.026 142 T HN 0.216 nan 8.240 nan 0.000 0.533 143 S N 0.415 116.125 115.700 0.017 0.000 2.704 143 S HA 0.640 5.045 4.470 -0.109 0.000 0.305 143 S C 0.641 175.273 174.600 0.053 0.000 1.107 143 S CA -1.018 57.201 58.200 0.031 0.000 0.993 143 S CB 2.784 66.003 63.200 0.031 0.000 1.110 143 S HN 0.373 nan 8.310 nan 0.000 0.534 144 R N -0.553 119.982 120.500 0.058 0.000 2.167 144 R HA 0.315 4.590 4.340 -0.109 0.000 0.195 144 R C -0.292 176.066 176.300 0.097 0.000 1.027 144 R CA 0.474 56.618 56.100 0.073 0.000 1.114 144 R CB -0.093 30.241 30.300 0.056 0.000 1.075 144 R HN 0.649 nan 8.270 nan 0.000 0.538 145 c N 1.504 120.156 118.600 0.086 0.000 2.358 145 c HA 0.588 5.092 4.570 -0.109 0.000 0.342 145 c C -0.200 173.974 174.090 0.139 0.000 1.234 145 c CA -0.736 55.662 56.329 0.115 0.000 1.969 145 c CB 0.735 43.293 42.510 0.080 0.000 2.346 145 c HN 0.390 nan 8.230 nan 0.000 0.525 146 I N 2.735 123.439 120.570 0.224 0.000 2.447 146 I HA 0.431 4.536 4.170 -0.109 0.000 0.287 146 I C -0.317 175.987 176.117 0.312 0.000 1.023 146 I CA -0.210 61.224 61.300 0.223 0.000 1.083 146 I CB 1.169 39.247 38.000 0.130 0.000 1.245 146 I HN 0.574 nan 8.210 nan 0.000 0.434 147 K N 6.673 127.239 120.400 0.276 0.000 2.545 147 K HA 0.472 4.726 4.320 -0.109 0.000 0.252 147 K C -1.374 175.354 176.600 0.215 0.000 0.948 147 K CA -0.772 55.657 56.287 0.236 0.000 0.827 147 K CB 1.870 34.446 32.500 0.127 0.000 1.128 147 K HN 0.503 nan 8.250 nan 0.000 0.429 148 L N 6.864 128.188 121.223 0.168 0.000 2.410 148 L HA 0.376 4.651 4.340 -0.109 0.000 0.273 148 L C -0.712 176.101 176.870 -0.094 0.000 1.152 148 L CA 0.392 55.133 54.840 -0.165 0.000 0.855 148 L CB 0.292 42.208 42.059 -0.239 0.000 1.129 148 L HN 0.627 nan 8.230 nan 0.000 0.463 149 I N 1.254 121.757 120.570 -0.112 0.000 2.865 149 I HA 0.570 4.674 4.170 -0.109 0.000 0.302 149 I C -1.015 175.061 176.117 -0.069 0.000 1.140 149 I CA -1.026 60.243 61.300 -0.051 0.000 1.021 149 I CB 2.034 40.044 38.000 0.016 0.000 1.233 149 I HN 0.404 nan 8.210 nan 0.000 0.427 150 N N 3.998 122.670 118.700 -0.047 0.000 2.455 150 N HA 0.435 5.109 4.740 -0.109 0.000 0.280 150 N C -0.820 174.674 175.510 -0.027 0.000 1.055 150 N CA -0.418 52.605 53.050 -0.044 0.000 0.961 150 N CB 1.661 40.128 38.487 -0.032 0.000 1.121 150 N HN 0.397 nan 8.380 nan 0.000 0.476 151 L N 1.829 123.032 121.223 -0.033 0.000 2.395 151 L HA 0.212 4.487 4.340 -0.109 0.000 0.269 151 L C 0.606 177.473 176.870 -0.005 0.000 1.133 151 L CA -0.247 54.583 54.840 -0.017 0.000 0.812 151 L CB 0.218 42.261 42.059 -0.027 0.000 1.125 151 L HN 0.372 nan 8.230 nan 0.000 0.452 152 D N 3.434 123.834 120.400 -0.002 0.000 2.443 152 D HA 0.135 4.710 4.640 -0.109 0.000 0.239 152 D C -1.971 174.315 176.300 -0.025 0.000 1.136 152 D CA -0.720 53.272 54.000 -0.013 0.000 0.879 152 D CB 0.142 40.932 40.800 -0.016 0.000 1.195 152 D HN 0.303 nan 8.370 nan 0.000 0.443 153 P HA 0.119 nan 4.420 nan 0.000 0.269 153 P C -2.357 174.828 177.300 -0.193 0.000 1.209 153 P CA -0.907 62.112 63.100 -0.134 0.000 0.776 153 P CB -0.371 31.245 31.700 -0.139 0.000 0.876 154 P HA 0.029 nan 4.420 nan 0.000 0.272 154 P C -0.213 176.928 177.300 -0.265 0.000 1.240 154 P CA -0.032 62.903 63.100 -0.274 0.000 0.791 154 P CB -0.129 31.320 31.700 -0.419 0.000 0.978 155 T N -0.943 113.522 114.554 -0.148 0.000 2.905 155 T HA -0.027 4.258 4.350 -0.109 0.000 0.299 155 T C 0.725 175.305 174.700 -0.200 0.000 1.024 155 T CA -0.483 61.541 62.100 -0.127 0.000 1.151 155 T CB -0.510 68.325 68.868 -0.055 0.000 0.987 155 T HN 0.395 nan 8.240 nan 0.000 0.535 156 N N 2.399 120.970 118.700 -0.216 0.000 2.294 156 N HA 0.086 4.760 4.740 -0.109 0.000 0.248 156 N C -0.458 174.940 175.510 -0.186 0.000 1.242 156 N CA 0.339 53.212 53.050 -0.295 0.000 0.848 156 N CB 0.124 38.519 38.487 -0.152 0.000 1.084 156 N HN 0.698 nan 8.380 nan 0.000 0.457 157 F N -0.788 119.118 119.950 -0.074 0.000 2.650 157 F HA 0.621 5.084 4.527 -0.107 0.000 0.320 157 F C -0.012 175.858 175.800 0.117 0.000 1.091 157 F CA -0.980 57.014 58.000 -0.012 0.000 0.962 157 F CB 1.627 40.618 39.000 -0.015 0.000 1.363 157 F HN 0.183 nan 8.300 nan 0.000 0.482 158 T N -0.801 114.077 114.554 0.540 0.000 2.838 158 T HA 0.428 4.713 4.350 -0.109 0.000 0.292 158 T C -1.132 173.877 174.700 0.515 0.000 1.113 158 T CA -0.705 61.702 62.100 0.510 0.000 1.008 158 T CB 1.070 70.093 68.868 0.258 0.000 1.259 158 T HN 0.888 nan 8.240 nan 0.000 0.520 159 N N 0.716 119.624 118.700 0.346 0.000 2.727 159 N HA -0.151 4.524 4.740 -0.109 0.000 0.251 159 N C -1.324 174.366 175.510 0.299 0.000 1.040 159 N CA 1.402 54.590 53.050 0.230 0.000 0.712 159 N CB -1.735 36.863 38.487 0.184 0.000 0.912 159 N HN 0.651 nan 8.380 nan 0.000 0.545 160 Y N -2.369 118.019 120.300 0.146 0.000 2.581 160 Y HA 0.749 5.235 4.550 -0.107 0.000 0.345 160 Y C -0.267 175.654 175.900 0.035 0.000 1.036 160 Y CA -1.398 56.740 58.100 0.063 0.000 1.042 160 Y CB 1.470 39.983 38.460 0.088 0.000 1.289 160 Y HN -0.060 nan 8.280 nan 0.000 0.471 161 R N 2.043 122.565 120.500 0.036 0.000 2.637 161 R HA 0.388 4.662 4.340 -0.109 0.000 0.291 161 R C -1.051 175.327 176.300 0.129 0.000 0.963 161 R CA -1.094 55.008 56.100 0.004 0.000 0.901 161 R CB 1.185 31.498 30.300 0.021 0.000 1.160 161 R HN 0.778 nan 8.270 nan 0.000 0.457 162 N N 0.360 119.135 118.700 0.124 0.000 2.492 162 N HA 0.063 4.737 4.740 -0.109 0.000 0.260 162 N C 0.105 175.685 175.510 0.116 0.000 1.215 162 N CA 0.289 53.427 53.050 0.146 0.000 0.923 162 N CB 1.023 39.586 38.487 0.127 0.000 1.092 162 N HN 0.699 nan 8.380 nan 0.000 0.448 163 G N 0.001 108.871 108.800 0.117 0.000 2.594 163 G HA2 0.379 4.274 3.960 -0.109 0.000 0.243 163 G HA3 0.379 4.274 3.960 -0.109 0.000 0.243 163 G C -0.138 174.851 174.900 0.147 0.000 1.229 163 G CA -0.121 45.071 45.100 0.154 0.000 0.843 163 G HN 0.594 nan 8.290 nan 0.000 0.578 164 T N -2.650 112.015 114.554 0.186 0.000 2.883 164 T HA 0.479 4.764 4.350 -0.109 0.000 0.301 164 T C -0.447 174.320 174.700 0.112 0.000 1.158 164 T CA -0.859 61.320 62.100 0.132 0.000 1.007 164 T CB 1.223 70.155 68.868 0.107 0.000 1.186 164 T HN 0.589 nan 8.240 nan 0.000 0.499 165 c N 1.998 120.585 118.600 -0.021 0.000 2.405 165 c HA 0.558 5.062 4.570 -0.109 0.000 0.365 165 c C 2.338 176.238 174.090 -0.317 0.000 1.233 165 c CA -0.228 55.949 56.329 -0.253 0.000 2.230 165 c CB 0.607 42.986 42.510 -0.217 0.000 2.443 165 c HN 0.891 nan 8.230 nan 0.000 0.556 166 V N 1.366 120.920 119.914 -0.601 0.000 3.174 166 V HA 0.244 4.299 4.120 -0.109 0.000 0.254 166 V C 1.214 177.143 176.094 -0.276 0.000 1.120 166 V CA 0.958 63.053 62.300 -0.343 0.000 1.114 166 V CB -1.346 30.319 31.823 -0.263 0.000 0.756 166 V HN 0.962 nan 8.190 nan 0.000 0.467 167 G N 1.304 109.895 108.800 -0.348 0.000 2.474 167 G HA2 0.154 4.048 3.960 -0.109 0.000 0.233 167 G HA3 0.154 4.048 3.960 -0.109 0.000 0.233 167 G C 0.292 175.048 174.900 -0.240 0.000 1.278 167 G CA 0.469 45.413 45.100 -0.260 0.000 0.861 167 G HN 0.621 nan 8.290 nan 0.000 0.567 168 N N -0.126 118.460 118.700 -0.190 0.000 2.725 168 N HA -0.199 4.476 4.740 -0.109 0.000 0.251 168 N C 1.400 176.830 175.510 -0.133 0.000 1.031 168 N CA 1.992 54.943 53.050 -0.165 0.000 0.720 168 N CB -1.293 37.067 38.487 -0.211 0.000 0.930 168 N HN 1.981 nan 8.380 nan 0.000 0.543 169 G N -1.311 107.423 108.800 -0.110 0.000 2.225 169 G HA2 -0.022 3.873 3.960 -0.109 0.000 0.267 169 G HA3 -0.022 3.873 3.960 -0.109 0.000 0.267 169 G C 1.042 175.894 174.900 -0.080 0.000 1.024 169 G CA 1.156 46.207 45.100 -0.083 0.000 0.784 169 G HN 1.714 nan 8.290 nan 0.000 0.507 170 G N -1.931 106.806 108.800 -0.105 0.000 2.147 170 G HA2 -0.004 3.890 3.960 -0.109 0.000 0.244 170 G HA3 -0.004 3.890 3.960 -0.109 0.000 0.244 170 G C 1.113 175.968 174.900 -0.075 0.000 1.005 170 G CA 1.644 46.692 45.100 -0.087 0.000 0.713 170 G HN 2.236 nan 8.290 nan 0.000 0.515 171 T N -3.162 111.332 114.554 -0.099 0.000 3.040 171 T HA 0.645 4.930 4.350 -0.109 0.000 0.250 171 T C 1.222 175.866 174.700 -0.094 0.000 1.058 171 T CA 1.259 63.307 62.100 -0.086 0.000 0.988 171 T CB 0.700 69.509 68.868 -0.097 0.000 0.993 171 T HN 1.617 nan 8.240 nan 0.000 0.519 172 A N 1.864 124.597 122.820 -0.146 0.000 2.404 172 A HA 0.547 4.801 4.320 -0.109 0.000 0.273 172 A C 0.252 177.866 177.584 0.050 0.000 1.144 172 A CA -0.587 51.352 52.037 -0.163 0.000 0.806 172 A CB 0.084 18.765 19.000 -0.530 0.000 1.080 172 A HN 0.449 nan 8.150 nan 0.000 0.509 173 K N 3.734 124.294 120.400 0.267 0.000 2.349 173 K HA 0.273 4.528 4.320 -0.109 0.000 0.289 173 K C 0.231 177.158 176.600 0.544 0.000 1.064 173 K CA -0.020 56.481 56.287 0.357 0.000 0.947 173 K CB 0.195 32.929 32.500 0.391 0.000 1.007 173 K HN 0.789 nan 8.250 nan 0.000 0.478 174 M N 6.648 126.422 119.600 0.290 0.000 2.248 174 M HA 0.151 4.565 4.480 -0.109 0.000 0.345 174 M C -2.003 174.356 176.300 0.097 0.000 1.243 174 M CA -1.318 54.073 55.300 0.152 0.000 1.090 174 M CB 0.565 33.189 32.600 0.040 0.000 1.683 174 M HN 0.498 nan 8.290 nan 0.000 0.450 175 P HA -0.063 nan 4.420 nan 0.000 0.266 175 P C -0.542 176.519 177.300 -0.399 0.000 1.186 175 P CA 0.221 62.820 63.100 -0.835 0.000 0.767 175 P CB 0.398 31.600 31.700 -0.830 0.000 0.820 176 D N 0.269 120.424 120.400 -0.409 0.000 2.317 176 D HA -0.041 4.534 4.640 -0.109 0.000 0.211 176 D C 0.319 176.461 176.300 -0.263 0.000 0.966 176 D CA 1.416 55.286 54.000 -0.217 0.000 0.876 176 D CB 0.001 40.732 40.800 -0.115 0.000 0.927 176 D HN 0.321 nan 8.370 nan 0.000 0.519 177 N N 0.405 118.910 118.700 -0.326 0.000 2.454 177 N HA 0.170 4.845 4.740 -0.109 0.000 0.291 177 N C -2.901 172.481 175.510 -0.213 0.000 1.079 177 N CA -1.638 51.237 53.050 -0.292 0.000 0.893 177 N CB 2.537 40.844 38.487 -0.299 0.000 1.512 177 N HN -0.272 nan 8.380 nan 0.000 0.497 178 P HA 0.134 nan 4.420 nan 0.000 0.274 178 P C -0.915 176.183 177.300 -0.336 0.000 1.231 178 P CA -0.295 62.642 63.100 -0.272 0.000 0.790 178 P CB 0.924 32.479 31.700 -0.241 0.000 0.951 179 Q N 1.521 120.983 119.800 -0.564 0.000 2.295 179 Q HA 0.346 4.621 4.340 -0.109 0.000 0.259 179 Q C -1.027 174.678 176.000 -0.492 0.000 0.976 179 Q CA -0.346 55.106 55.803 -0.585 0.000 0.923 179 Q CB 0.045 28.220 28.738 -0.938 0.000 1.185 179 Q HN 0.307 nan 8.270 nan 0.000 0.410 180 L N 5.638 126.723 121.223 -0.229 0.000 2.350 180 L HA 0.680 4.955 4.340 -0.109 0.000 0.275 180 L C -1.037 175.793 176.870 -0.067 0.000 1.099 180 L CA -0.376 54.381 54.840 -0.138 0.000 0.808 180 L CB 1.426 43.502 42.059 0.029 0.000 1.149 180 L HN 0.594 nan 8.230 nan 0.000 0.442 181 V N 2.313 122.159 119.914 -0.113 0.000 3.078 181 V HA 0.682 4.736 4.120 -0.109 0.000 0.311 181 V C -0.674 175.230 176.094 -0.317 0.000 1.138 181 V CA -0.792 61.425 62.300 -0.138 0.000 1.007 181 V CB 1.966 33.670 31.823 -0.198 0.000 1.045 181 V HN 0.646 nan 8.190 nan 0.000 0.432 182 I N 2.398 122.780 120.570 -0.313 0.000 2.478 182 I HA 0.509 4.613 4.170 -0.109 0.000 0.287 182 I C -0.943 174.925 176.117 -0.416 0.000 1.042 182 I CA -0.196 60.868 61.300 -0.393 0.000 1.067 182 I CB 1.736 39.665 38.000 -0.119 0.000 1.233 182 I HN 0.544 nan 8.210 nan 0.000 0.431 183 F N 4.119 123.967 119.950 -0.170 0.000 2.427 183 F HA 0.180 4.638 4.527 -0.115 0.000 0.352 183 F C 1.517 177.247 175.800 -0.116 0.000 1.100 183 F CA -0.344 57.592 58.000 -0.108 0.000 1.191 183 F CB 0.441 39.348 39.000 -0.154 0.000 1.128 183 F HN 0.507 nan 8.300 nan 0.000 0.533 184 D N 1.746 122.223 120.400 0.129 0.000 2.172 184 D HA -0.129 4.445 4.640 -0.109 0.000 0.196 184 D C 0.690 177.011 176.300 0.034 0.000 0.999 184 D CA 1.462 55.498 54.000 0.061 0.000 0.856 184 D CB 0.035 40.880 40.800 0.074 0.000 0.934 184 D HN 0.497 nan 8.370 nan 0.000 0.453 185 A N -0.489 122.358 122.820 0.045 0.000 2.469 185 A HA 0.518 4.773 4.320 -0.109 0.000 0.299 185 A C -0.440 177.136 177.584 -0.014 0.000 1.098 185 A CA -0.710 51.334 52.037 0.013 0.000 0.737 185 A CB 1.515 20.530 19.000 0.025 0.000 1.312 185 A HN -0.105 nan 8.150 nan 0.000 0.414 186 V N 1.049 120.949 119.914 -0.023 0.000 2.644 186 V HA 0.397 4.452 4.120 -0.109 0.000 0.305 186 V C 0.794 176.848 176.094 -0.066 0.000 1.053 186 V CA 1.091 63.373 62.300 -0.031 0.000 1.186 186 V CB 0.422 32.262 31.823 0.029 0.000 0.895 186 V HN 1.061 nan 8.190 nan 0.000 0.490 187 T N 3.815 118.288 114.554 -0.134 0.000 2.894 187 T HA 0.511 4.795 4.350 -0.109 0.000 0.309 187 T C -0.871 173.685 174.700 -0.241 0.000 1.208 187 T CA -0.985 60.976 62.100 -0.232 0.000 1.016 187 T CB 1.694 70.311 68.868 -0.419 0.000 1.192 187 T HN 0.829 nan 8.240 nan 0.000 0.491 188 K N 3.389 123.668 120.400 -0.202 0.000 2.248 188 K HA 0.768 5.022 4.320 -0.109 0.000 0.281 188 K C -1.417 175.040 176.600 -0.239 0.000 1.054 188 K CA -0.511 55.674 56.287 -0.170 0.000 0.903 188 K CB 0.554 32.996 32.500 -0.097 0.000 1.077 188 K HN 0.527 nan 8.250 nan 0.000 0.474 189 L N 2.482 123.549 121.223 -0.261 0.000 2.592 189 L HA 0.458 4.733 4.340 -0.109 0.000 0.258 189 L C -1.670 175.087 176.870 -0.188 0.000 0.926 189 L CA -0.037 54.642 54.840 -0.268 0.000 0.885 189 L CB 2.393 44.158 42.059 -0.491 0.000 1.380 189 L HN 0.673 nan 8.230 nan 0.000 0.415 190 S N 1.602 117.235 115.700 -0.111 0.000 2.571 190 S HA 0.783 5.188 4.470 -0.109 0.000 0.284 190 S C -1.170 173.429 174.600 -0.001 0.000 1.128 190 S CA -0.297 57.866 58.200 -0.061 0.000 0.970 190 S CB 1.688 64.860 63.200 -0.047 0.000 1.039 190 S HN 0.720 nan 8.310 nan 0.000 0.485 191 T N 2.791 117.378 114.554 0.056 0.000 2.900 191 T HA 0.486 4.771 4.350 -0.109 0.000 0.295 191 T C -1.259 173.504 174.700 0.106 0.000 1.044 191 T CA -0.423 61.740 62.100 0.105 0.000 0.995 191 T CB 1.674 70.675 68.868 0.221 0.000 1.072 191 T HN 0.628 nan 8.240 nan 0.000 0.473 192 Q N 3.066 122.895 119.800 0.047 0.000 2.303 192 Q HA 0.607 4.881 4.340 -0.109 0.000 0.257 192 Q C -1.132 174.891 176.000 0.039 0.000 0.941 192 Q CA -0.740 55.052 55.803 -0.018 0.000 0.931 192 Q CB 0.487 29.192 28.738 -0.056 0.000 1.215 192 Q HN 0.615 nan 8.270 nan 0.000 0.437 193 F N 1.156 121.085 119.950 -0.035 0.000 2.579 193 F HA 0.834 5.289 4.527 -0.121 0.000 0.324 193 F C -1.317 174.466 175.800 -0.029 0.000 1.058 193 F CA -1.261 56.703 58.000 -0.060 0.000 0.944 193 F CB 1.035 39.989 39.000 -0.077 0.000 1.245 193 F HN 0.100 nan 8.300 nan 0.000 0.477 194 V N 3.488 123.484 119.914 0.137 0.000 2.444 194 V HA 0.378 4.433 4.120 -0.109 0.000 0.294 194 V C -0.391 175.725 176.094 0.038 0.000 1.022 194 V CA -0.759 61.559 62.300 0.029 0.000 0.850 194 V CB 1.456 33.275 31.823 -0.007 0.000 0.992 194 V HN 0.746 nan 8.190 nan 0.000 0.426 195 L N 7.855 129.068 121.223 -0.017 0.000 2.272 195 L HA 0.429 4.703 4.340 -0.109 0.000 0.284 195 L C -2.094 174.707 176.870 -0.115 0.000 1.045 195 L CA -1.568 53.119 54.840 -0.255 0.000 0.842 195 L CB 1.618 43.382 42.059 -0.493 0.000 1.224 195 L HN 0.420 nan 8.230 nan 0.000 0.430 196 P HA 0.073 nan 4.420 nan 0.000 0.272 196 P C -0.120 177.310 177.300 0.216 0.000 1.240 196 P CA -0.354 62.808 63.100 0.103 0.000 0.791 196 P CB 0.656 32.406 31.700 0.084 0.000 0.978 197 N N -0.761 118.013 118.700 0.123 0.000 2.446 197 N HA -0.028 4.646 4.740 -0.109 0.000 0.179 197 N C 0.057 175.606 175.510 0.066 0.000 1.054 197 N CA 0.178 53.287 53.050 0.098 0.000 0.905 197 N CB -0.293 38.226 38.487 0.054 0.000 0.973 197 N HN 0.477 nan 8.380 nan 0.000 0.448 198 S N -2.055 113.685 115.700 0.067 0.000 2.550 198 S HA 0.538 4.943 4.470 -0.109 0.000 0.270 198 S C -1.309 173.322 174.600 0.051 0.000 1.145 198 S CA -0.887 57.340 58.200 0.044 0.000 0.852 198 S CB 1.998 65.216 63.200 0.029 0.000 1.119 198 S HN 0.019 nan 8.310 nan 0.000 0.465 199 S N 1.297 117.021 115.700 0.040 0.000 2.746 199 S HA 0.423 4.828 4.470 -0.109 0.000 0.273 199 S C -0.971 173.644 174.600 0.025 0.000 1.172 199 S CA -0.323 57.899 58.200 0.036 0.000 1.116 199 S CB -0.004 63.222 63.200 0.044 0.000 1.057 199 S HN 0.843 nan 8.310 nan 0.000 0.483 200 D N 3.372 123.784 120.400 0.020 0.000 3.003 200 D HA -0.179 4.396 4.640 -0.109 0.000 0.223 200 D C 1.077 177.386 176.300 0.015 0.000 1.204 200 D CA 2.251 56.260 54.000 0.015 0.000 0.828 200 D CB -0.961 39.846 40.800 0.012 0.000 0.918 200 D HN 1.265 nan 8.370 nan 0.000 0.401 201 G N -0.446 108.363 108.800 0.014 0.000 2.490 201 G HA2 -0.328 3.567 3.960 -0.109 0.000 0.214 201 G HA3 -0.328 3.567 3.960 -0.109 0.000 0.214 201 G C 0.423 175.333 174.900 0.016 0.000 1.151 201 G CA 0.129 45.237 45.100 0.013 0.000 0.684 201 G HN 0.680 nan 8.290 nan 0.000 0.518 202 V N 2.146 122.072 119.914 0.020 0.000 2.775 202 V HA 0.571 4.626 4.120 -0.109 0.000 0.299 202 V C 0.732 176.836 176.094 0.016 0.000 1.062 202 V CA 0.256 62.569 62.300 0.021 0.000 1.063 202 V CB 1.632 33.473 31.823 0.030 0.000 0.994 202 V HN 0.448 nan 8.190 nan 0.000 0.483 203 S N 2.089 117.795 115.700 0.009 0.000 2.475 203 S HA 0.241 4.646 4.470 -0.109 0.000 0.281 203 S C -0.108 174.475 174.600 -0.028 0.000 1.198 203 S CA -0.506 57.694 58.200 0.000 0.000 1.063 203 S CB 0.560 63.762 63.200 0.003 0.000 0.972 203 S HN 0.824 nan 8.310 nan 0.000 0.486 204 c N 3.424 121.994 118.600 -0.049 0.000 2.138 204 c HA 0.237 4.741 4.570 -0.109 0.000 0.398 204 c C 2.165 176.171 174.090 -0.139 0.000 1.029 204 c CA -0.885 55.338 56.329 -0.176 0.000 1.426 204 c CB -1.787 40.533 42.510 -0.317 0.000 1.652 204 c HN 1.029 nan 8.230 nan 0.000 0.486 205 T N -1.590 112.911 114.554 -0.088 0.000 3.035 205 T HA -0.034 4.251 4.350 -0.109 0.000 0.268 205 T C 0.574 175.247 174.700 -0.045 0.000 1.109 205 T CA 0.868 62.944 62.100 -0.039 0.000 1.119 205 T CB 0.137 68.996 68.868 -0.015 0.000 0.900 205 T HN 0.764 nan 8.240 nan 0.000 0.503 206 K N -0.099 120.225 120.400 -0.127 0.000 2.575 206 K HA 0.321 4.576 4.320 -0.109 0.000 0.279 206 K C -1.978 174.469 176.600 -0.255 0.000 0.969 206 K CA -0.817 55.415 56.287 -0.092 0.000 0.868 206 K CB 1.292 33.780 32.500 -0.020 0.000 1.457 206 K HN 0.275 nan 8.250 nan 0.000 0.426 207 H N 0.949 120.027 119.070 0.013 0.000 2.637 207 H HA 0.377 4.868 4.556 -0.109 0.000 0.363 207 H C -1.068 174.275 175.328 0.024 0.000 1.131 207 H CA -0.958 55.103 56.048 0.022 0.000 1.183 207 H CB 2.371 32.131 29.762 -0.003 0.000 1.637 207 H HN 0.404 nan 8.280 nan 0.000 0.531 208 L N 3.733 125.071 121.223 0.192 0.000 2.264 208 L HA 0.310 4.584 4.340 -0.109 0.000 0.287 208 L C -1.132 175.859 176.870 0.201 0.000 1.039 208 L CA -0.508 54.434 54.840 0.170 0.000 0.829 208 L CB 0.367 42.508 42.059 0.136 0.000 1.211 208 L HN 0.288 nan 8.230 nan 0.000 0.427 209 V N 7.270 127.275 119.914 0.151 0.000 2.487 209 V HA 0.592 4.646 4.120 -0.109 0.000 0.298 209 V C -2.223 173.959 176.094 0.147 0.000 1.028 209 V CA -1.360 61.000 62.300 0.100 0.000 0.860 209 V CB 1.748 33.579 31.823 0.013 0.000 0.991 209 V HN 0.684 nan 8.190 nan 0.000 0.427 210 P HA 0.351 nan 4.420 nan 0.000 0.284 210 P C -1.206 176.121 177.300 0.046 0.000 1.253 210 P CA -0.296 62.795 63.100 -0.015 0.000 0.800 210 P CB 1.046 32.700 31.700 -0.077 0.000 0.961 211 F N 3.956 123.770 119.950 -0.226 0.000 2.500 211 F HA 0.392 4.903 4.527 -0.026 0.000 0.349 211 F C -0.929 174.766 175.800 -0.175 0.000 1.127 211 F CA -0.316 57.545 58.000 -0.232 0.000 0.998 211 F CB 0.609 39.415 39.000 -0.323 0.000 1.237 211 F HN 0.295 nan 8.300 nan 0.000 0.439 212 c N 4.961 123.294 118.600 -0.444 0.000 2.454 212 c HA 0.816 5.320 4.570 -0.109 0.000 0.336 212 c C -0.767 173.069 174.090 -0.423 0.000 1.189 212 c CA -0.786 55.218 56.329 -0.541 0.000 1.877 212 c CB 0.677 42.743 42.510 -0.739 0.000 2.348 212 c HN 0.830 nan 8.230 nan 0.000 0.508 213 Y N -1.306 118.613 120.300 -0.634 0.000 2.655 213 Y HA 0.827 5.363 4.550 -0.024 0.000 0.336 213 Y C -1.158 174.335 175.900 -0.680 0.000 1.154 213 Y CA -1.586 56.264 58.100 -0.417 0.000 1.055 213 Y CB 0.631 38.778 38.460 -0.521 0.000 1.295 213 Y HN 0.468 nan 8.280 nan 0.000 0.465 214 I N 3.384 123.513 120.570 -0.735 0.000 2.355 214 I HA 0.240 4.345 4.170 -0.109 0.000 0.288 214 I C -0.599 175.124 176.117 -0.658 0.000 0.999 214 I CA -0.564 60.206 61.300 -0.883 0.000 1.163 214 I CB 1.002 38.266 38.000 -1.226 0.000 1.316 214 I HN 0.756 nan 8.210 nan 0.000 0.454 215 D N 4.741 124.963 120.400 -0.296 0.000 2.496 215 D HA 0.383 4.958 4.640 -0.109 0.000 0.283 215 D C 0.782 177.166 176.300 0.139 0.000 1.214 215 D CA -0.258 53.769 54.000 0.044 0.000 1.089 215 D CB 0.581 41.432 40.800 0.085 0.000 1.141 215 D HN 0.733 nan 8.370 nan 0.000 0.580 216 G N -1.283 107.606 108.800 0.148 0.000 2.303 216 G HA2 0.376 4.271 3.960 -0.109 0.000 0.260 216 G HA3 0.376 4.271 3.960 -0.109 0.000 0.260 216 G C 0.779 175.731 174.900 0.086 0.000 1.106 216 G CA 0.488 45.626 45.100 0.063 0.000 0.900 216 G HN 1.585 nan 8.290 nan 0.000 0.495 217 G N -1.578 107.281 108.800 0.098 0.000 2.804 217 G HA2 0.143 4.038 3.960 -0.109 0.000 0.230 217 G HA3 0.143 4.038 3.960 -0.109 0.000 0.230 217 G C 1.310 176.300 174.900 0.149 0.000 1.386 217 G CA 0.659 45.803 45.100 0.073 0.000 0.875 217 G HN 2.480 nan 8.290 nan 0.000 0.557 218 c N -1.634 117.032 118.600 0.109 0.000 2.641 218 c HA 0.516 5.021 4.570 -0.109 0.000 0.412 218 c C 0.769 175.012 174.090 0.255 0.000 1.312 218 c CA -0.570 55.858 56.329 0.164 0.000 1.838 218 c CB -0.639 41.938 42.510 0.112 0.000 2.682 218 c HN 1.087 nan 8.230 nan 0.000 0.627 219 F N 1.793 121.825 119.950 0.135 0.000 2.405 219 F HA 0.425 4.888 4.527 -0.107 0.000 0.355 219 F C 0.448 176.368 175.800 0.201 0.000 1.121 219 F CA -0.288 57.747 58.000 0.058 0.000 1.112 219 F CB 0.666 39.675 39.000 0.016 0.000 1.126 219 F HN 0.852 nan 8.300 nan 0.000 0.481 220 E N 6.633 126.761 120.200 -0.119 0.000 2.180 220 E HA 0.311 4.596 4.350 -0.109 0.000 0.283 220 E C -1.236 175.436 176.600 0.119 0.000 1.061 220 E CA 0.115 56.522 56.400 0.011 0.000 0.861 220 E CB 0.409 30.081 29.700 -0.047 0.000 1.056 220 E HN 0.617 nan 8.360 nan 0.000 0.407 221 M N 3.330 123.094 119.600 0.274 0.000 2.213 221 M HA 0.243 4.658 4.480 -0.109 0.000 0.286 221 M C -0.387 176.048 176.300 0.226 0.000 1.008 221 M CA -0.817 54.672 55.300 0.315 0.000 0.937 221 M CB 2.094 34.983 32.600 0.481 0.000 1.600 221 M HN 0.486 nan 8.290 nan 0.000 0.450 222 S N 1.710 117.505 115.700 0.160 0.000 3.559 222 S HA -0.183 4.222 4.470 -0.109 0.000 0.369 222 S C 1.052 175.703 174.600 0.086 0.000 0.987 222 S CA 1.020 59.290 58.200 0.116 0.000 1.187 222 S CB -1.473 61.801 63.200 0.124 0.000 0.914 222 S HN 1.384 nan 8.310 nan 0.000 0.480 223 G N -1.940 106.899 108.800 0.065 0.000 2.168 223 G HA2 -0.278 3.616 3.960 -0.109 0.000 0.263 223 G HA3 -0.278 3.616 3.960 -0.109 0.000 0.263 223 G C 0.069 174.974 174.900 0.007 0.000 0.977 223 G CA 0.131 45.251 45.100 0.034 0.000 0.659 223 G HN 1.365 nan 8.290 nan 0.000 0.533 224 V N -0.241 119.668 119.914 -0.009 0.000 2.555 224 V HA 0.577 4.632 4.120 -0.109 0.000 0.302 224 V C 0.517 176.482 176.094 -0.215 0.000 1.038 224 V CA -0.780 61.432 62.300 -0.147 0.000 0.887 224 V CB 1.914 33.584 31.823 -0.255 0.000 0.991 224 V HN 0.349 nan 8.190 nan 0.000 0.434 225 c N 5.657 124.143 118.600 -0.190 0.000 2.176 225 c HA 0.439 4.943 4.570 -0.109 0.000 0.329 225 c C 0.359 174.414 174.090 -0.059 0.000 1.113 225 c CA -0.486 55.805 56.329 -0.063 0.000 1.562 225 c CB -1.630 40.881 42.510 0.003 0.000 2.040 225 c HN 0.843 nan 8.230 nan 0.000 0.460 226 H N 4.386 123.613 119.070 0.261 0.000 2.525 226 H HA 0.274 4.764 4.556 -0.111 0.000 0.339 226 H C -2.207 173.300 175.328 0.299 0.000 1.109 226 H CA -1.714 54.502 56.048 0.280 0.000 1.352 226 H CB 0.836 30.795 29.762 0.328 0.000 1.461 226 H HN 0.394 nan 8.280 nan 0.000 0.533 227 P HA -0.006 nan 4.420 nan 0.000 0.267 227 P C -0.547 176.859 177.300 0.177 0.000 1.205 227 P CA 0.231 63.378 63.100 0.078 0.000 0.765 227 P CB 0.047 31.764 31.700 0.028 0.000 0.828 228 F N 3.705 123.548 119.950 -0.178 0.000 2.415 228 F HA 0.677 5.129 4.527 -0.124 0.000 0.348 228 F C 0.515 176.099 175.800 -0.360 0.000 1.119 228 F CA 0.604 58.473 58.000 -0.218 0.000 1.069 228 F CB 0.968 39.746 39.000 -0.370 0.000 1.124 228 F HN 0.527 nan 8.300 nan 0.000 0.472 229 G N 4.183 112.658 108.800 -0.542 0.000 2.340 229 G HA2 0.430 4.324 3.960 -0.109 0.000 0.300 229 G HA3 0.430 4.324 3.960 -0.109 0.000 0.300 229 G C -2.341 172.667 174.900 0.180 0.000 1.488 229 G CA -0.334 44.577 45.100 -0.315 0.000 0.878 229 G HN 0.985 nan 8.290 nan 0.000 0.618 230 Y N -2.301 118.379 120.300 0.633 0.000 2.852 230 Y HA 0.792 5.274 4.550 -0.114 0.000 0.350 230 Y C -1.198 175.000 175.900 0.498 0.000 1.272 230 Y CA -2.400 55.903 58.100 0.339 0.000 1.086 230 Y CB 0.367 38.873 38.460 0.076 0.000 1.408 230 Y HN 1.567 nan 8.280 nan 0.000 0.447 231 Y N -1.799 118.775 120.300 0.456 0.000 2.624 231 Y HA 0.755 5.251 4.550 -0.091 0.000 0.334 231 Y C -2.127 174.010 175.900 0.396 0.000 1.155 231 Y CA -2.218 56.051 58.100 0.282 0.000 1.046 231 Y CB 0.832 39.186 38.460 -0.176 0.000 1.316 231 Y HN 0.554 nan 8.280 nan 0.000 0.457 232 Y N 1.874 122.391 120.300 0.361 0.000 2.313 232 Y HA 0.503 5.004 4.550 -0.082 0.000 0.332 232 Y C 0.093 176.178 175.900 0.308 0.000 1.071 232 Y CA -1.588 56.762 58.100 0.416 0.000 1.169 232 Y CB 1.330 40.125 38.460 0.558 0.000 1.192 232 Y HN 0.750 nan 8.280 nan 0.000 0.487 233 E N 0.809 121.339 120.200 0.551 0.000 2.383 233 E HA 0.779 5.064 4.350 -0.109 0.000 0.275 233 E C -1.303 175.546 176.600 0.416 0.000 0.918 233 E CA -1.010 55.683 56.400 0.489 0.000 0.764 233 E CB 2.447 32.439 29.700 0.486 0.000 1.252 233 E HN 0.439 nan 8.360 nan 0.000 0.449 234 S N 0.752 116.671 115.700 0.365 0.000 2.672 234 S HA 0.463 4.868 4.470 -0.109 0.000 0.271 234 S C -2.315 172.360 174.600 0.125 0.000 1.171 234 S CA -1.048 57.226 58.200 0.123 0.000 0.817 234 S CB 1.087 64.206 63.200 -0.136 0.000 1.150 234 S HN 0.365 nan 8.310 nan 0.000 0.478 235 P HA 0.010 nan 4.420 nan 0.000 0.219 235 P C 0.840 178.182 177.300 0.071 0.000 1.146 235 P CA 1.525 64.648 63.100 0.038 0.000 0.808 235 P CB -0.034 31.661 31.700 -0.008 0.000 0.779 236 S N -2.672 113.088 115.700 0.100 0.000 2.624 236 S HA 0.417 4.822 4.470 -0.109 0.000 0.246 236 S C -0.315 174.476 174.600 0.319 0.000 1.072 236 S CA -0.658 57.631 58.200 0.148 0.000 1.045 236 S CB -0.879 62.378 63.200 0.096 0.000 0.851 236 S HN 0.002 nan 8.310 nan 0.000 0.480 237 F N 0.536 120.578 119.950 0.154 0.000 2.708 237 F HA 0.605 5.098 4.527 -0.056 0.000 0.309 237 F C -2.249 173.740 175.800 0.315 0.000 1.120 237 F CA -0.984 57.162 58.000 0.244 0.000 0.978 237 F CB 1.190 40.409 39.000 0.365 0.000 1.283 237 F HN 0.203 nan 8.300 nan 0.000 0.439 238 Y N 4.548 124.435 120.300 -0.688 0.000 2.390 238 Y HA 0.503 4.827 4.550 -0.377 0.000 0.324 238 Y C -1.935 173.562 175.900 -0.672 0.000 1.151 238 Y CA -0.582 57.250 58.100 -0.446 0.000 1.053 238 Y CB 1.204 39.531 38.460 -0.221 0.000 1.277 238 Y HN 0.789 nan 8.280 nan 0.000 0.432 239 H N 3.632 122.120 119.070 -0.971 0.000 2.934 239 H HA 0.728 5.367 4.556 0.137 0.000 0.340 239 H C -0.842 173.864 175.328 -1.036 0.000 1.008 239 H CA -0.105 55.445 56.048 -0.830 0.000 1.317 239 H CB 1.620 30.979 29.762 -0.673 0.000 1.670 239 H HN 0.940 nan 8.280 nan 0.000 0.516 240 G N 2.821 111.028 108.800 -0.988 0.000 2.694 240 G HA2 0.486 4.380 3.960 -0.109 0.000 0.290 240 G HA3 0.486 4.380 3.960 -0.109 0.000 0.290 240 G C -2.151 172.694 174.900 -0.091 0.000 1.386 240 G CA -0.756 44.135 45.100 -0.348 0.000 0.872 240 G HN 0.433 nan 8.290 nan 0.000 0.475 241 F N 0.149 120.168 119.950 0.114 0.000 2.591 241 F HA 0.783 5.211 4.527 -0.164 0.000 0.309 241 F C -1.911 173.942 175.800 0.088 0.000 1.098 241 F CA -1.326 56.629 58.000 -0.075 0.000 0.937 241 F CB 2.272 41.041 39.000 -0.385 0.000 1.250 241 F HN 0.590 nan 8.300 nan 0.000 0.447 242 Y N 2.942 122.472 120.300 -1.284 0.000 2.544 242 Y HA 0.600 5.067 4.550 -0.138 0.000 0.342 242 Y C -1.320 173.892 175.900 -1.147 0.000 1.062 242 Y CA -0.398 57.068 58.100 -1.056 0.000 1.023 242 Y CB 2.184 40.156 38.460 -0.813 0.000 1.308 242 Y HN 0.804 nan 8.280 nan 0.000 0.457 243 T N 3.986 117.741 114.554 -1.332 0.000 3.012 243 T HA 0.296 4.580 4.350 -0.109 0.000 0.330 243 T C -1.810 172.460 174.700 -0.717 0.000 1.321 243 T CA -0.576 61.065 62.100 -0.765 0.000 1.067 243 T CB 0.915 69.595 68.868 -0.313 0.000 1.235 243 T HN 0.693 nan 8.240 nan 0.000 0.479 244 N N 2.232 120.707 118.700 -0.374 0.000 2.598 244 N HA 0.360 5.035 4.740 -0.109 0.000 0.295 244 N C 0.277 175.760 175.510 -0.045 0.000 1.729 244 N CA 0.016 52.967 53.050 -0.166 0.000 0.877 244 N CB 0.536 38.975 38.487 -0.080 0.000 1.405 244 N HN 0.758 nan 8.380 nan 0.000 0.491 245 G N -0.952 107.824 108.800 -0.040 0.000 2.525 245 G HA2 0.287 4.181 3.960 -0.109 0.000 0.287 245 G HA3 0.287 4.181 3.960 -0.109 0.000 0.287 245 G C -0.395 174.506 174.900 0.001 0.000 1.350 245 G CA -0.337 44.756 45.100 -0.011 0.000 1.039 245 G HN 0.215 nan 8.290 nan 0.000 0.513 246 T N 0.806 115.359 114.554 -0.003 0.000 2.902 246 T HA 0.430 4.714 4.350 -0.109 0.000 0.301 246 T C 0.755 175.446 174.700 -0.015 0.000 1.012 246 T CA 0.219 62.315 62.100 -0.007 0.000 1.151 246 T CB 0.927 69.787 68.868 -0.013 0.000 0.946 246 T HN 0.813 nan 8.240 nan 0.000 0.542 247 A N 3.030 125.842 122.820 -0.013 0.000 2.511 247 A HA 0.593 4.848 4.320 -0.109 0.000 0.242 247 A C 0.952 178.456 177.584 -0.133 0.000 1.069 247 A CA 0.192 52.202 52.037 -0.046 0.000 0.763 247 A CB -0.070 18.925 19.000 -0.007 0.000 1.001 247 A HN 1.084 nan 8.150 nan 0.000 0.498 248 G N 0.065 108.708 108.800 -0.261 0.000 3.003 248 G HA2 0.486 4.380 3.960 -0.109 0.000 0.243 248 G HA3 0.486 4.380 3.960 -0.109 0.000 0.243 248 G C -0.900 173.752 174.900 -0.414 0.000 1.176 248 G CA -0.860 44.094 45.100 -0.244 0.000 0.812 248 G HN 0.751 nan 8.290 nan 0.000 0.584 249 L N 2.065 123.141 121.223 -0.245 0.000 2.500 249 L HA 0.261 4.535 4.340 -0.109 0.000 0.272 249 L C -0.111 176.637 176.870 -0.204 0.000 1.149 249 L CA -0.276 54.447 54.840 -0.195 0.000 0.897 249 L CB 0.033 42.047 42.059 -0.075 0.000 1.178 249 L HN 0.366 nan 8.230 nan 0.000 0.473 250 H N 2.988 122.052 119.070 -0.010 0.000 2.548 250 H HA 0.375 4.864 4.556 -0.111 0.000 0.331 250 H C -0.446 174.885 175.328 0.005 0.000 1.093 250 H CA -0.396 55.621 56.048 -0.051 0.000 1.367 250 H CB 1.352 31.041 29.762 -0.122 0.000 1.455 250 H HN 0.491 nan 8.280 nan 0.000 0.519 251 S N 2.501 118.233 115.700 0.053 0.000 2.532 251 S HA 0.104 4.509 4.470 -0.109 0.000 0.299 251 S C -0.790 173.738 174.600 -0.121 0.000 1.105 251 S CA -0.722 57.481 58.200 0.005 0.000 1.018 251 S CB 1.271 64.430 63.200 -0.069 0.000 1.021 251 S HN 0.519 nan 8.310 nan 0.000 0.483 252 Y N 4.193 124.402 120.300 -0.152 0.000 2.585 252 Y HA 0.458 4.951 4.550 -0.094 0.000 0.354 252 Y C -0.552 175.023 175.900 -0.543 0.000 1.024 252 Y CA -0.182 57.759 58.100 -0.265 0.000 1.321 252 Y CB -0.200 38.298 38.460 0.063 0.000 1.151 252 Y HN 0.514 nan 8.280 nan 0.000 0.525 253 I N 5.196 125.168 120.570 -0.997 0.000 2.460 253 I HA 0.314 4.419 4.170 -0.109 0.000 0.298 253 I C -0.670 174.788 176.117 -1.098 0.000 0.989 253 I CA -0.529 60.154 61.300 -1.028 0.000 1.173 253 I CB 1.215 38.546 38.000 -1.116 0.000 1.338 253 I HN 0.480 nan 8.210 nan 0.000 0.456 254 c N 3.788 121.988 118.600 -0.666 0.000 2.382 254 c HA 0.465 4.969 4.570 -0.109 0.000 0.327 254 c C -0.467 173.387 174.090 -0.394 0.000 1.250 254 c CA -0.723 55.283 56.329 -0.539 0.000 1.707 254 c CB 0.988 43.213 42.510 -0.476 0.000 2.272 254 c HN 0.604 nan 8.230 nan 0.000 0.506 255 D N 0.902 121.134 120.400 -0.280 0.000 2.185 255 D HA 0.411 4.985 4.640 -0.109 0.000 0.247 255 D C -1.095 174.924 176.300 -0.469 0.000 1.027 255 D CA -0.030 53.868 54.000 -0.170 0.000 0.861 255 D CB 1.197 42.054 40.800 0.094 0.000 1.202 255 D HN 0.491 nan 8.370 nan 0.000 0.453 256 Y N 0.871 121.198 120.300 0.045 0.000 2.328 256 Y HA 0.422 4.914 4.550 -0.097 0.000 0.337 256 Y C 0.065 175.958 175.900 -0.011 0.000 0.966 256 Y CA -0.778 57.347 58.100 0.042 0.000 1.136 256 Y CB 1.234 39.727 38.460 0.055 0.000 1.170 256 Y HN 0.019 nan 8.280 nan 0.000 0.470 257 L N 2.820 124.113 121.223 0.116 0.000 2.346 257 L HA 0.517 4.791 4.340 -0.109 0.000 0.274 257 L C -0.277 176.642 176.870 0.081 0.000 1.007 257 L CA -0.993 53.891 54.840 0.074 0.000 0.818 257 L CB 2.151 44.259 42.059 0.081 0.000 1.284 257 L HN 0.573 nan 8.230 nan 0.000 0.424 258 E N 3.439 123.685 120.200 0.077 0.000 2.089 258 E HA 0.475 4.759 4.350 -0.109 0.000 0.284 258 E C -1.183 175.442 176.600 0.043 0.000 1.023 258 E CA -0.317 56.117 56.400 0.057 0.000 0.819 258 E CB 0.831 30.557 29.700 0.043 0.000 1.076 258 E HN 0.488 nan 8.360 nan 0.000 0.396 259 M N 3.705 123.294 119.600 -0.019 0.000 2.395 259 M HA 0.372 4.786 4.480 -0.109 0.000 0.307 259 M C -0.472 175.854 176.300 0.043 0.000 1.091 259 M CA -0.824 54.376 55.300 -0.167 0.000 0.919 259 M CB 2.274 34.579 32.600 -0.492 0.000 1.662 259 M HN 0.230 nan 8.290 nan 0.000 0.440 260 K N 3.056 123.512 120.400 0.095 0.000 2.154 260 K HA 0.404 4.659 4.320 -0.109 0.000 0.264 260 K C -2.298 174.451 176.600 0.248 0.000 1.008 260 K CA -1.482 54.902 56.287 0.163 0.000 0.937 260 K CB 0.368 32.933 32.500 0.108 0.000 1.002 260 K HN 0.313 nan 8.250 nan 0.000 0.469 261 P HA 0.038 nan 4.420 nan 0.000 0.267 261 P C -0.019 177.329 177.300 0.082 0.000 1.200 261 P CA 0.184 63.420 63.100 0.228 0.000 0.772 261 P CB 0.811 32.642 31.700 0.219 0.000 0.855 262 G N 0.086 108.897 108.800 0.018 0.000 2.362 262 G HA2 0.164 4.059 3.960 -0.109 0.000 0.288 262 G HA3 0.164 4.059 3.960 -0.109 0.000 0.288 262 G C -1.674 173.078 174.900 -0.247 0.000 1.305 262 G CA -0.708 44.301 45.100 -0.153 0.000 0.910 262 G HN 0.389 nan 8.290 nan 0.000 0.518 263 V N 0.907 120.583 119.914 -0.396 0.000 2.407 263 V HA 0.651 4.706 4.120 -0.109 0.000 0.278 263 V C -0.626 175.072 176.094 -0.659 0.000 1.037 263 V CA -0.232 61.838 62.300 -0.384 0.000 0.900 263 V CB 0.448 32.118 31.823 -0.255 0.000 0.983 263 V HN 0.594 nan 8.190 nan 0.000 0.459 264 Y N 2.568 122.504 120.300 -0.606 0.000 2.562 264 Y HA 0.551 5.034 4.550 -0.112 0.000 0.343 264 Y C 0.268 175.759 175.900 -0.682 0.000 1.025 264 Y CA -1.007 56.664 58.100 -0.715 0.000 1.082 264 Y CB 1.847 39.603 38.460 -1.173 0.000 1.264 264 Y HN 0.509 nan 8.280 nan 0.000 0.478 265 N N 0.627 119.244 118.700 -0.139 0.000 2.417 265 N HA 0.696 5.370 4.740 -0.109 0.000 0.300 265 N C -1.311 174.337 175.510 0.229 0.000 1.102 265 N CA -0.711 52.339 53.050 0.000 0.000 0.886 265 N CB 1.799 40.304 38.487 0.030 0.000 1.203 265 N HN 0.704 nan 8.380 nan 0.000 0.496 266 A N 0.965 123.971 122.820 0.310 0.000 2.287 266 A HA 0.658 4.913 4.320 -0.109 0.000 0.317 266 A C -0.528 177.087 177.584 0.052 0.000 1.220 266 A CA -0.423 51.817 52.037 0.339 0.000 0.835 266 A CB 0.217 19.466 19.000 0.415 0.000 1.180 266 A HN 0.521 nan 8.150 nan 0.000 0.500 267 T N 1.594 116.029 114.554 -0.199 0.000 2.829 267 T HA 0.555 4.840 4.350 -0.109 0.000 0.280 267 T C 0.219 174.613 174.700 -0.511 0.000 0.999 267 T CA -0.300 61.519 62.100 -0.469 0.000 0.983 267 T CB 1.567 69.933 68.868 -0.837 0.000 0.968 267 T HN 0.712 nan 8.240 nan 0.000 0.446 268 T N 0.537 114.922 114.554 -0.282 0.000 2.927 268 T HA 0.510 4.795 4.350 -0.109 0.000 0.281 268 T C 0.278 174.891 174.700 -0.145 0.000 0.998 268 T CA -0.629 61.423 62.100 -0.080 0.000 1.019 268 T CB 0.340 69.268 68.868 0.100 0.000 1.061 268 T HN 0.502 nan 8.240 nan 0.000 0.518 269 F N 0.852 120.900 119.950 0.163 0.000 2.746 269 F HA 0.374 4.800 4.527 -0.168 0.000 0.297 269 F C 1.924 177.804 175.800 0.134 0.000 1.113 269 F CA 0.512 58.634 58.000 0.204 0.000 1.367 269 F CB 0.798 40.004 39.000 0.343 0.000 1.111 269 F HN 0.818 nan 8.300 nan 0.000 0.590 270 G N -0.695 108.248 108.800 0.238 0.000 4.197 270 G HA2 -0.111 3.784 3.960 -0.109 0.000 0.197 270 G HA3 -0.111 3.784 3.960 -0.109 0.000 0.197 270 G C 0.873 175.796 174.900 0.038 0.000 1.033 270 G CA -0.083 45.079 45.100 0.104 0.000 0.876 270 G HN 0.024 nan 8.290 nan 0.000 0.314 271 K N -0.420 119.981 120.400 0.002 0.000 2.399 271 K HA 0.557 4.811 4.320 -0.109 0.000 0.196 271 K C -0.357 175.920 176.600 -0.538 0.000 1.117 271 K CA 0.034 56.112 56.287 -0.349 0.000 0.965 271 K CB 0.282 32.305 32.500 -0.795 0.000 0.983 271 K HN 0.248 nan 8.250 nan 0.000 0.531 272 F N -0.033 119.973 119.950 0.094 0.000 2.593 272 F HA 0.599 5.060 4.527 -0.111 0.000 0.320 272 F C -0.758 175.104 175.800 0.102 0.000 1.060 272 F CA -1.148 56.818 58.000 -0.056 0.000 0.940 272 F CB 1.890 40.703 39.000 -0.310 0.000 1.268 272 F HN -0.303 nan 8.300 nan 0.000 0.475 273 L N 3.004 124.251 121.223 0.040 0.000 2.591 273 L HA 0.658 4.933 4.340 -0.109 0.000 0.257 273 L C -1.710 174.859 176.870 -0.501 0.000 0.935 273 L CA -0.620 54.095 54.840 -0.209 0.000 0.873 273 L CB 2.159 44.193 42.059 -0.041 0.000 1.397 273 L HN 0.663 nan 8.230 nan 0.000 0.414 274 I N 0.978 121.085 120.570 -0.773 0.000 2.646 274 I HA 0.708 4.813 4.170 -0.109 0.000 0.299 274 I C -1.459 174.548 176.117 -0.184 0.000 1.036 274 I CA -0.617 60.345 61.300 -0.563 0.000 1.074 274 I CB 2.034 39.564 38.000 -0.783 0.000 1.258 274 I HN 0.600 nan 8.210 nan 0.000 0.430 275 Y N 2.651 122.823 120.300 -0.212 0.000 2.512 275 Y HA 0.871 5.354 4.550 -0.112 0.000 0.348 275 Y C -3.068 172.595 175.900 -0.394 0.000 0.990 275 Y CA -3.222 54.681 58.100 -0.328 0.000 1.033 275 Y CB 1.266 39.597 38.460 -0.215 0.000 1.259 275 Y HN 0.357 nan 8.280 nan 0.000 0.461 276 P HA 0.145 nan 4.420 nan 0.000 0.279 276 P C 0.261 177.429 177.300 -0.220 0.000 1.239 276 P CA -0.248 62.609 63.100 -0.405 0.000 0.789 276 P CB 1.906 33.298 31.700 -0.513 0.000 0.933 277 T N -0.719 113.726 114.554 -0.181 0.000 2.985 277 T HA 0.261 4.546 4.350 -0.109 0.000 0.254 277 T C 0.441 175.078 174.700 -0.104 0.000 1.021 277 T CA 0.201 62.255 62.100 -0.077 0.000 0.957 277 T CB 0.136 68.961 68.868 -0.072 0.000 1.047 277 T HN 0.318 nan 8.240 nan 0.000 0.511 278 K N 0.999 121.306 120.400 -0.156 0.000 2.512 278 K HA 0.692 4.946 4.320 -0.109 0.000 0.263 278 K C -1.201 175.303 176.600 -0.161 0.000 0.966 278 K CA -0.809 55.380 56.287 -0.162 0.000 0.851 278 K CB 2.435 34.808 32.500 -0.211 0.000 1.395 278 K HN 0.240 nan 8.250 nan 0.000 0.440 279 S N -0.118 115.500 115.700 -0.135 0.000 2.638 279 S HA 0.457 4.862 4.470 -0.109 0.000 0.274 279 S C -1.607 172.934 174.600 -0.099 0.000 1.157 279 S CA -0.852 57.317 58.200 -0.050 0.000 0.826 279 S CB 0.580 63.828 63.200 0.079 0.000 1.139 279 S HN 0.514 nan 8.310 nan 0.000 0.474 280 Y N 0.929 121.287 120.300 0.097 0.000 2.454 280 Y HA 0.406 4.889 4.550 -0.112 0.000 0.345 280 Y C 0.935 176.866 175.900 0.052 0.000 0.970 280 Y CA -0.556 57.590 58.100 0.076 0.000 1.204 280 Y CB 0.762 39.252 38.460 0.051 0.000 1.122 280 Y HN 0.918 nan 8.280 nan 0.000 0.514 281 c N 7.175 125.868 118.600 0.156 0.000 2.629 281 c HA 0.552 5.057 4.570 -0.109 0.000 0.410 281 c C -0.235 173.849 174.090 -0.010 0.000 1.339 281 c CA -0.566 55.746 56.329 -0.027 0.000 1.810 281 c CB -1.592 40.928 42.510 0.017 0.000 2.549 281 c HN 0.834 nan 8.230 nan 0.000 0.589 282 M N 5.984 125.521 119.600 -0.105 0.000 2.457 282 M HA 0.384 4.799 4.480 -0.109 0.000 0.300 282 M C -0.654 175.610 176.300 -0.060 0.000 1.141 282 M CA -0.491 54.786 55.300 -0.037 0.000 0.901 282 M CB 2.099 34.685 32.600 -0.023 0.000 1.687 282 M HN 0.807 nan 8.290 nan 0.000 0.449 283 D N 0.787 121.178 120.400 -0.015 0.000 2.511 283 D HA 0.499 5.074 4.640 -0.109 0.000 0.276 283 D C -0.761 175.538 176.300 -0.001 0.000 1.220 283 D CA -0.324 53.670 54.000 -0.011 0.000 1.077 283 D CB 0.694 41.498 40.800 0.007 0.000 1.126 283 D HN 0.435 nan 8.370 nan 0.000 0.583 284 T N -0.240 114.319 114.554 0.007 0.000 2.848 284 T HA 0.514 4.799 4.350 -0.109 0.000 0.285 284 T C -0.285 174.430 174.700 0.025 0.000 0.995 284 T CA -0.770 61.339 62.100 0.014 0.000 0.970 284 T CB 0.910 69.785 68.868 0.011 0.000 0.976 284 T HN 0.479 nan 8.240 nan 0.000 0.441 285 M N 2.148 121.767 119.600 0.032 0.000 2.508 285 M HA 0.621 5.035 4.480 -0.109 0.000 0.327 285 M C 0.403 176.737 176.300 0.056 0.000 1.160 285 M CA -0.892 54.436 55.300 0.047 0.000 0.980 285 M CB 1.360 33.994 32.600 0.057 0.000 1.693 285 M HN 0.130 nan 8.290 nan 0.000 0.452 286 N N 0.908 119.654 118.700 0.076 0.000 2.171 286 N HA -0.071 4.604 4.740 -0.109 0.000 0.184 286 N C -0.283 175.312 175.510 0.141 0.000 1.021 286 N CA 1.185 54.289 53.050 0.090 0.000 0.854 286 N CB -0.106 38.430 38.487 0.082 0.000 0.994 286 N HN 0.754 nan 8.380 nan 0.000 0.426 287 Y N 1.937 122.242 120.300 0.009 0.000 2.436 287 Y HA 0.032 4.518 4.550 -0.108 0.000 0.336 287 Y C 0.088 175.984 175.900 -0.007 0.000 1.049 287 Y CA -0.213 57.890 58.100 0.004 0.000 1.294 287 Y CB 0.524 38.986 38.460 0.004 0.000 1.179 287 Y HN -0.183 nan 8.280 nan 0.000 0.520 288 T N 6.138 120.508 114.554 -0.307 0.000 2.832 288 T HA 0.352 4.636 4.350 -0.109 0.000 0.296 288 T C -0.810 173.600 174.700 -0.483 0.000 0.968 288 T CA -0.333 61.595 62.100 -0.287 0.000 1.107 288 T CB 0.540 69.307 68.868 -0.168 0.000 0.916 288 T HN 0.399 nan 8.240 nan 0.000 0.517 289 V N 7.457 127.175 119.914 -0.326 0.000 2.482 289 V HA 0.322 4.376 4.120 -0.109 0.000 0.295 289 V C -2.314 173.632 176.094 -0.246 0.000 1.026 289 V CA -2.228 59.821 62.300 -0.419 0.000 0.856 289 V CB 1.694 33.231 31.823 -0.475 0.000 1.001 289 V HN 0.686 nan 8.190 nan 0.000 0.424 290 P HA 0.050 nan 4.420 nan 0.000 0.262 290 P C -0.053 177.278 177.300 0.051 0.000 1.182 290 P CA 0.353 63.453 63.100 -0.001 0.000 0.761 290 P CB 0.416 32.165 31.700 0.080 0.000 0.795 291 V N 1.600 121.570 119.914 0.092 0.000 3.214 291 V HA 0.345 4.400 4.120 -0.109 0.000 0.306 291 V C -0.105 176.057 176.094 0.112 0.000 1.078 291 V CA -0.394 62.010 62.300 0.173 0.000 1.077 291 V CB 0.388 32.397 31.823 0.310 0.000 1.121 291 V HN 0.416 nan 8.190 nan 0.000 0.468 292 Q N 1.118 121.041 119.800 0.204 0.000 2.340 292 Q HA 0.781 5.056 4.340 -0.109 0.000 0.268 292 Q C -0.727 175.392 176.000 0.198 0.000 1.031 292 Q CA -0.524 55.372 55.803 0.154 0.000 0.804 292 Q CB 2.108 31.040 28.738 0.322 0.000 1.286 292 Q HN 1.175 nan 8.270 nan 0.000 0.448 293 A N 2.164 125.016 122.820 0.053 0.000 2.356 293 A HA 0.693 4.947 4.320 -0.109 0.000 0.310 293 A C -0.805 176.954 177.584 0.292 0.000 1.075 293 A CA -0.572 51.563 52.037 0.162 0.000 0.746 293 A CB 1.235 20.136 19.000 -0.165 0.000 1.221 293 A HN 0.488 nan 8.150 nan 0.000 0.443 294 V N 2.200 122.342 119.914 0.381 0.000 2.532 294 V HA 0.322 4.377 4.120 -0.109 0.000 0.295 294 V C 0.431 176.791 176.094 0.444 0.000 1.041 294 V CA -0.655 61.830 62.300 0.309 0.000 0.926 294 V CB 1.596 33.496 31.823 0.129 0.000 0.992 294 V HN 1.017 nan 8.190 nan 0.000 0.457 295 Q N 2.601 122.595 119.800 0.322 0.000 2.263 295 Q HA 0.049 4.323 4.340 -0.109 0.000 0.289 295 Q C -0.012 176.220 176.000 0.387 0.000 1.061 295 Q CA 0.868 56.898 55.803 0.378 0.000 0.927 295 Q CB 0.719 29.614 28.738 0.261 0.000 1.154 295 Q HN 0.819 nan 8.270 nan 0.000 0.378 296 S N 5.817 121.638 115.700 0.201 0.000 2.577 296 S HA 0.604 5.009 4.470 -0.109 0.000 0.294 296 S C -0.564 173.959 174.600 -0.129 0.000 1.161 296 S CA -0.778 57.405 58.200 -0.028 0.000 1.143 296 S CB -0.669 62.403 63.200 -0.213 0.000 0.991 296 S HN 0.581 nan 8.310 nan 0.000 0.475 297 I N 0.414 120.928 120.570 -0.093 0.000 3.294 297 I HA 0.802 4.907 4.170 -0.109 0.000 0.311 297 I C -0.680 175.240 176.117 -0.329 0.000 1.111 297 I CA -1.597 59.608 61.300 -0.158 0.000 0.976 297 I CB 1.250 39.288 38.000 0.063 0.000 1.260 297 I HN 0.481 nan 8.210 nan 0.000 0.474 298 W N 0.879 122.096 121.300 -0.139 0.000 2.353 298 W HA 0.568 5.163 4.660 -0.109 0.000 0.377 298 W C 0.724 177.139 176.519 -0.175 0.000 1.375 298 W CA -0.648 56.519 57.345 -0.297 0.000 1.503 298 W CB 1.225 30.536 29.460 -0.248 0.000 1.345 298 W HN 0.675 nan 8.180 nan 0.000 0.683 299 S N -0.063 115.719 115.700 0.137 0.000 2.572 299 S HA -0.056 4.348 4.470 -0.109 0.000 0.267 299 S C 0.718 175.393 174.600 0.126 0.000 1.361 299 S CA -0.095 58.196 58.200 0.152 0.000 1.009 299 S CB 0.736 63.984 63.200 0.080 0.000 0.888 299 S HN 0.626 nan 8.310 nan 0.000 0.553 300 E N 1.066 121.333 120.200 0.112 0.000 2.268 300 E HA -0.153 4.132 4.350 -0.109 0.000 0.195 300 E C 0.492 177.126 176.600 0.056 0.000 0.995 300 E CA 1.153 57.606 56.400 0.089 0.000 0.836 300 E CB -0.447 29.301 29.700 0.080 0.000 0.763 300 E HN 0.912 nan 8.360 nan 0.000 0.491 301 N N 0.835 119.549 118.700 0.024 0.000 2.623 301 N HA 0.059 4.733 4.740 -0.109 0.000 0.263 301 N C -0.432 175.044 175.510 -0.056 0.000 1.218 301 N CA 0.081 53.126 53.050 -0.008 0.000 0.949 301 N CB 0.294 38.770 38.487 -0.019 0.000 1.270 301 N HN -0.111 nan 8.380 nan 0.000 0.507 302 R N -0.228 120.257 120.500 -0.025 0.000 2.604 302 R HA 0.146 4.420 4.340 -0.109 0.000 0.261 302 R C -1.257 175.108 176.300 0.109 0.000 1.080 302 R CA -0.688 55.375 56.100 -0.062 0.000 0.917 302 R CB 1.520 31.587 30.300 -0.389 0.000 1.252 302 R HN 0.373 nan 8.270 nan 0.000 0.456 303 Q N 1.593 121.505 119.800 0.188 0.000 2.324 303 Q HA 0.238 4.513 4.340 -0.109 0.000 0.257 303 Q C -0.305 175.866 176.000 0.284 0.000 1.080 303 Q CA 0.101 56.031 55.803 0.211 0.000 0.907 303 Q CB 1.192 30.048 28.738 0.198 0.000 1.274 303 Q HN 0.362 nan 8.270 nan 0.000 0.434 304 S N 1.895 117.733 115.700 0.229 0.000 2.694 304 S HA 0.422 4.826 4.470 -0.109 0.000 0.278 304 S C -0.318 174.376 174.600 0.156 0.000 1.152 304 S CA -0.760 57.557 58.200 0.194 0.000 1.010 304 S CB 0.771 64.054 63.200 0.138 0.000 1.104 304 S HN 0.744 nan 8.310 nan 0.000 0.547 305 D N -1.418 119.055 120.400 0.121 0.000 2.579 305 D HA 0.368 4.943 4.640 -0.109 0.000 0.257 305 D C -1.215 175.127 176.300 0.070 0.000 1.176 305 D CA -0.608 53.454 54.000 0.104 0.000 0.914 305 D CB 0.650 41.524 40.800 0.123 0.000 1.431 305 D HN 0.285 nan 8.370 nan 0.000 0.454 306 D N -0.839 119.592 120.400 0.051 0.000 2.738 306 D HA 0.409 4.983 4.640 -0.109 0.000 0.246 306 D C 1.210 177.485 176.300 -0.042 0.000 1.270 306 D CA -0.049 53.964 54.000 0.022 0.000 0.833 306 D CB 0.102 40.920 40.800 0.030 0.000 1.040 306 D HN 0.472 nan 8.370 nan 0.000 0.487 307 A N 0.441 123.239 122.820 -0.036 0.000 1.858 307 A HA -0.157 4.098 4.320 -0.109 0.000 0.216 307 A C 1.995 179.500 177.584 -0.132 0.000 1.190 307 A CA 0.862 52.858 52.037 -0.069 0.000 0.617 307 A CB -0.409 18.560 19.000 -0.052 0.000 0.827 307 A HN 0.377 nan 8.150 nan 0.000 0.443 308 I N 0.269 120.740 120.570 -0.165 0.000 2.118 308 I HA -0.241 3.864 4.170 -0.109 0.000 0.241 308 I C 2.716 178.575 176.117 -0.429 0.000 1.070 308 I CA 1.683 62.876 61.300 -0.180 0.000 1.327 308 I CB -2.131 35.841 38.000 -0.046 0.000 1.034 308 I HN 0.352 nan 8.210 nan 0.000 0.405 309 G N -0.169 108.253 108.800 -0.629 0.000 2.450 309 G HA2 -0.244 3.651 3.960 -0.109 0.000 0.220 309 G HA3 -0.244 3.651 3.960 -0.109 0.000 0.220 309 G C 1.610 176.145 174.900 -0.608 0.000 1.130 309 G CA 0.392 44.788 45.100 -1.172 0.000 0.760 309 G HN 0.483 nan 8.290 nan 0.000 0.557 310 Q N -0.336 119.281 119.800 -0.306 0.000 2.163 310 Q HA 0.197 4.471 4.340 -0.109 0.000 0.198 310 Q C 2.933 178.862 176.000 -0.118 0.000 0.954 310 Q CA 0.822 56.525 55.803 -0.167 0.000 0.851 310 Q CB -0.010 28.674 28.738 -0.091 0.000 0.928 310 Q HN 0.481 nan 8.270 nan 0.000 0.459 311 A N 0.141 122.902 122.820 -0.099 0.000 1.975 311 A HA -0.070 4.184 4.320 -0.109 0.000 0.215 311 A C 1.395 179.072 177.584 0.153 0.000 1.170 311 A CA 0.349 52.399 52.037 0.021 0.000 0.656 311 A CB -0.230 18.762 19.000 -0.012 0.000 0.821 311 A HN 0.441 nan 8.150 nan 0.000 0.449 312 c N 2.769 121.369 118.600 0.001 0.000 2.400 312 c HA 0.444 4.949 4.570 -0.109 0.000 0.457 312 c C -0.036 173.860 174.090 -0.323 0.000 1.020 312 c CA -1.008 55.243 56.329 -0.130 0.000 1.258 312 c CB -2.055 40.282 42.510 -0.289 0.000 1.532 312 c HN 0.267 nan 8.230 nan 0.000 0.537 313 K N 2.224 122.350 120.400 -0.457 0.000 2.166 313 K HA 0.345 4.600 4.320 -0.109 0.000 0.245 313 K C 0.143 176.331 176.600 -0.687 0.000 0.967 313 K CA -0.164 55.851 56.287 -0.453 0.000 0.863 313 K CB 1.864 34.219 32.500 -0.241 0.000 1.107 313 K HN 0.532 nan 8.250 nan 0.000 0.436 314 S N 1.939 117.424 115.700 -0.359 0.000 2.560 314 S HA 0.124 4.529 4.470 -0.109 0.000 0.284 314 S C -1.537 172.935 174.600 -0.214 0.000 1.327 314 S CA -0.773 57.270 58.200 -0.261 0.000 1.055 314 S CB 0.223 63.349 63.200 -0.124 0.000 0.868 314 S HN 0.373 nan 8.310 nan 0.000 0.506 315 P HA 0.204 nan 4.420 nan 0.000 0.282 315 P C 0.161 177.430 177.300 -0.050 0.000 1.373 315 P CA -0.032 63.026 63.100 -0.070 0.000 1.001 315 P CB -0.177 31.533 31.700 0.016 0.000 1.489 316 Y N -1.870 118.416 120.300 -0.023 0.000 2.510 316 Y HA 0.411 4.897 4.550 -0.106 0.000 0.273 316 Y C 0.750 176.625 175.900 -0.042 0.000 1.119 316 Y CA -0.943 57.138 58.100 -0.031 0.000 1.286 316 Y CB -0.758 37.685 38.460 -0.028 0.000 1.061 316 Y HN -0.082 nan 8.280 nan 0.000 0.542 317 c N 1.512 119.848 118.600 -0.440 0.000 2.698 317 c HA 0.667 5.171 4.570 -0.109 0.000 0.309 317 c C -0.597 173.320 174.090 -0.288 0.000 1.186 317 c CA -1.382 54.759 56.329 -0.314 0.000 1.474 317 c CB 0.340 42.604 42.510 -0.409 0.000 2.020 317 c HN 0.344 nan 8.230 nan 0.000 0.474 318 I N 5.290 125.725 120.570 -0.225 0.000 2.312 318 I HA 0.317 4.421 4.170 -0.109 0.000 0.290 318 I C -0.520 175.340 176.117 -0.428 0.000 1.008 318 I CA -0.186 60.934 61.300 -0.300 0.000 1.226 318 I CB 0.833 38.657 38.000 -0.293 0.000 1.371 318 I HN 0.520 nan 8.210 nan 0.000 0.468 319 F N 8.036 127.673 119.950 -0.521 0.000 2.405 319 F HA 0.410 4.873 4.527 -0.107 0.000 0.355 319 F C -0.954 174.563 175.800 -0.472 0.000 1.121 319 F CA -0.897 56.850 58.000 -0.422 0.000 1.112 319 F CB 0.457 39.329 39.000 -0.214 0.000 1.126 319 F HN 0.220 nan 8.300 nan 0.000 0.481 320 Y N 5.040 125.020 120.300 -0.534 0.000 2.593 320 Y HA 0.271 4.756 4.550 -0.108 0.000 0.331 320 Y C 0.388 175.759 175.900 -0.882 0.000 0.986 320 Y CA -1.098 56.631 58.100 -0.619 0.000 1.262 320 Y CB 0.015 38.136 38.460 -0.565 0.000 1.098 320 Y HN 0.498 nan 8.280 nan 0.000 0.506 321 N N 2.646 120.845 118.700 -0.835 0.000 2.513 321 N HA 0.129 4.803 4.740 -0.109 0.000 0.274 321 N C -0.537 174.924 175.510 -0.082 0.000 1.189 321 N CA -0.372 52.300 53.050 -0.629 0.000 0.975 321 N CB 0.762 39.049 38.487 -0.333 0.000 1.157 321 N HN 0.474 nan 8.380 nan 0.000 0.465 322 K N 0.510 120.910 120.400 0.001 0.000 2.297 322 K HA 0.075 4.330 4.320 -0.109 0.000 0.286 322 K C 1.035 177.657 176.600 0.036 0.000 1.053 322 K CA -0.108 56.209 56.287 0.050 0.000 0.940 322 K CB 0.659 33.209 32.500 0.083 0.000 1.019 322 K HN 0.701 nan 8.250 nan 0.000 0.475 323 T N 0.397 114.954 114.554 0.005 0.000 2.937 323 T HA 0.011 4.296 4.350 -0.109 0.000 0.260 323 T C 0.658 175.359 174.700 0.001 0.000 1.051 323 T CA 0.562 62.651 62.100 -0.018 0.000 1.141 323 T CB 0.194 69.019 68.868 -0.071 0.000 0.879 323 T HN 0.313 nan 8.240 nan 0.000 0.459 324 K N 1.888 122.289 120.400 0.003 0.000 2.098 324 K HA 0.505 4.760 4.320 -0.109 0.000 0.244 324 K C -2.690 173.934 176.600 0.040 0.000 1.014 324 K CA -2.370 53.922 56.287 0.010 0.000 0.917 324 K CB 0.476 32.969 32.500 -0.012 0.000 1.072 324 K HN 0.084 nan 8.250 nan 0.000 0.477 325 P HA -0.042 nan 4.420 nan 0.000 0.272 325 P C -1.180 176.185 177.300 0.108 0.000 1.240 325 P CA -0.129 63.027 63.100 0.094 0.000 0.791 325 P CB 0.251 32.002 31.700 0.085 0.000 0.978 326 Y N 1.719 122.058 120.300 0.064 0.000 2.674 326 Y HA 0.196 4.681 4.550 -0.109 0.000 0.354 326 Y C -0.409 175.526 175.900 0.058 0.000 1.089 326 Y CA 0.451 58.592 58.100 0.068 0.000 1.444 326 Y CB -0.588 37.925 38.460 0.089 0.000 1.187 326 Y HN 0.080 nan 8.280 nan 0.000 0.523 327 L N 6.246 127.420 121.223 -0.082 0.000 2.342 327 L HA 0.626 4.901 4.340 -0.109 0.000 0.276 327 L C -0.447 176.382 176.870 -0.067 0.000 0.997 327 L CA -0.870 53.965 54.840 -0.008 0.000 0.838 327 L CB 1.584 43.636 42.059 -0.011 0.000 1.224 327 L HN 0.646 nan 8.230 nan 0.000 0.416 328 A N 4.200 127.046 122.820 0.043 0.000 2.842 328 A HA 0.637 4.892 4.320 -0.109 0.000 0.339 328 A C -2.113 175.507 177.584 0.060 0.000 1.177 328 A CA -1.036 51.029 52.037 0.048 0.000 0.797 328 A CB 0.397 19.489 19.000 0.153 0.000 1.094 328 A HN 0.519 nan 8.150 nan 0.000 0.474 329 P HA 0.007 nan 4.420 nan 0.000 0.224 329 P C 0.567 177.887 177.300 0.034 0.000 1.157 329 P CA 0.926 64.045 63.100 0.031 0.000 0.799 329 P CB 0.370 32.081 31.700 0.018 0.000 0.809 330 N N -0.753 117.967 118.700 0.033 0.000 2.204 330 N HA 0.134 4.809 4.740 -0.109 0.000 0.219 330 N C 0.911 176.452 175.510 0.052 0.000 1.151 330 N CA 0.158 53.229 53.050 0.036 0.000 0.867 330 N CB 0.832 39.334 38.487 0.025 0.000 1.043 330 N HN 0.089 nan 8.380 nan 0.000 0.516 331 G N -0.248 108.594 108.800 0.070 0.000 2.537 331 G HA2 0.466 4.360 3.960 -0.109 0.000 0.297 331 G HA3 0.466 4.360 3.960 -0.109 0.000 0.297 331 G C 0.843 175.798 174.900 0.092 0.000 1.310 331 G CA -0.010 45.150 45.100 0.100 0.000 1.027 331 G HN 0.087 nan 8.290 nan 0.000 0.505 332 A N -1.065 121.810 122.820 0.091 0.000 2.066 332 A HA 0.339 4.594 4.320 -0.109 0.000 0.218 332 A C 0.742 178.318 177.584 -0.013 0.000 1.157 332 A CA 1.828 53.880 52.037 0.025 0.000 0.670 332 A CB -0.488 18.449 19.000 -0.105 0.000 0.804 332 A HN 0.868 nan 8.150 nan 0.000 0.453 333 D N -4.079 116.357 120.400 0.059 0.000 2.764 333 D HA 0.112 4.687 4.640 -0.109 0.000 0.293 333 D C 0.197 176.583 176.300 0.144 0.000 1.287 333 D CA -0.053 53.988 54.000 0.067 0.000 0.768 333 D CB -0.238 40.576 40.800 0.023 0.000 1.288 333 D HN 0.100 nan 8.370 nan 0.000 0.426 334 E N -0.473 119.794 120.200 0.111 0.000 2.463 334 E HA -0.164 4.121 4.350 -0.109 0.000 0.201 334 E C 0.086 176.814 176.600 0.213 0.000 1.045 334 E CA 0.764 57.251 56.400 0.145 0.000 0.872 334 E CB -0.360 29.386 29.700 0.076 0.000 0.797 334 E HN 0.318 nan 8.360 nan 0.000 0.538 335 N N -0.157 118.637 118.700 0.157 0.000 2.171 335 N HA 0.078 4.752 4.740 -0.109 0.000 0.212 335 N C -0.912 174.453 175.510 -0.242 0.000 1.184 335 N CA 0.104 53.085 53.050 -0.114 0.000 0.888 335 N CB 0.722 39.166 38.487 -0.073 0.000 1.038 335 N HN 0.224 nan 8.380 nan 0.000 0.517 336 H N -1.146 118.088 119.070 0.274 0.000 3.092 336 H HA 0.536 5.026 4.556 -0.109 0.000 0.308 336 H C 0.658 176.136 175.328 0.250 0.000 1.047 336 H CA -0.063 56.142 56.048 0.262 0.000 1.466 336 H CB 1.237 31.061 29.762 0.103 0.000 1.597 336 H HN 0.123 nan 8.280 nan 0.000 0.512 337 G N 2.542 111.553 108.800 0.352 0.000 2.559 337 G HA2 -0.218 3.676 3.960 -0.109 0.000 0.202 337 G HA3 -0.218 3.676 3.960 -0.109 0.000 0.202 337 G C -0.206 174.698 174.900 0.007 0.000 0.992 337 G CA -0.523 44.674 45.100 0.163 0.000 0.764 337 G HN 0.663 nan 8.290 nan 0.000 0.525 338 D N 0.838 121.118 120.400 -0.200 0.000 2.973 338 D HA 0.011 4.585 4.640 -0.109 0.000 0.214 338 D C 1.647 177.801 176.300 -0.243 0.000 1.079 338 D CA 0.701 54.392 54.000 -0.515 0.000 0.797 338 D CB 0.707 40.822 40.800 -1.142 0.000 1.168 338 D HN 0.195 nan 8.370 nan 0.000 0.515 339 E N 3.076 123.165 120.200 -0.184 0.000 2.051 339 E HA -0.205 4.080 4.350 -0.109 0.000 0.192 339 E C 1.555 178.091 176.600 -0.106 0.000 0.991 339 E CA 1.001 57.337 56.400 -0.106 0.000 0.799 339 E CB -0.133 29.523 29.700 -0.072 0.000 0.748 339 E HN 0.779 nan 8.360 nan 0.000 0.449 340 E N 0.388 120.511 120.200 -0.128 0.000 2.023 340 E HA -0.156 4.128 4.350 -0.109 0.000 0.196 340 E C 2.193 178.731 176.600 -0.103 0.000 1.003 340 E CA 1.478 57.822 56.400 -0.094 0.000 0.809 340 E CB 0.104 29.758 29.700 -0.077 0.000 0.755 340 E HN -0.009 nan 8.360 nan 0.000 0.449 341 V N 1.224 121.053 119.914 -0.142 0.000 2.332 341 V HA -0.271 3.783 4.120 -0.109 0.000 0.248 341 V C 2.501 178.496 176.094 -0.164 0.000 1.055 341 V CA 1.993 64.185 62.300 -0.179 0.000 1.038 341 V CB -0.578 31.115 31.823 -0.216 0.000 0.651 341 V HN 0.283 nan 8.190 nan 0.000 0.450 342 R N -0.467 119.961 120.500 -0.120 0.000 2.103 342 R HA -0.266 4.009 4.340 -0.109 0.000 0.242 342 R C 2.423 178.693 176.300 -0.049 0.000 1.142 342 R CA 1.988 58.043 56.100 -0.076 0.000 0.960 342 R CB -0.322 29.948 30.300 -0.049 0.000 0.858 342 R HN 0.442 nan 8.270 nan 0.000 0.439 343 Q N 0.510 120.285 119.800 -0.041 0.000 2.119 343 Q HA -0.068 4.207 4.340 -0.109 0.000 0.201 343 Q C 1.953 177.986 176.000 0.054 0.000 0.972 343 Q CA 1.644 57.452 55.803 0.008 0.000 0.847 343 Q CB -0.020 28.712 28.738 -0.011 0.000 0.903 343 Q HN 0.302 nan 8.270 nan 0.000 0.433 344 M N -1.067 118.502 119.600 -0.052 0.000 2.086 344 M HA -0.136 4.279 4.480 -0.109 0.000 0.261 344 M C 1.768 178.027 176.300 -0.068 0.000 1.067 344 M CA 1.192 56.419 55.300 -0.123 0.000 1.116 344 M CB -0.319 32.117 32.600 -0.273 0.000 1.348 344 M HN 0.222 nan 8.290 nan 0.000 0.407 345 M N 0.236 119.770 119.600 -0.110 0.000 2.549 345 M HA -0.117 4.298 4.480 -0.109 0.000 0.260 345 M C 1.847 178.109 176.300 -0.063 0.000 1.076 345 M CA 1.088 56.328 55.300 -0.100 0.000 1.090 345 M CB -1.103 31.434 32.600 -0.105 0.000 1.418 345 M HN 0.315 nan 8.290 nan 0.000 0.486 346 Q N -0.263 119.512 119.800 -0.042 0.000 2.226 346 Q HA -0.066 4.208 4.340 -0.109 0.000 0.204 346 Q C 2.059 177.909 176.000 -0.249 0.000 0.975 346 Q CA 1.562 57.300 55.803 -0.109 0.000 0.866 346 Q CB -0.614 28.067 28.738 -0.094 0.000 0.915 346 Q HN 0.636 nan 8.270 nan 0.000 0.440 347 G N 0.169 108.784 108.800 -0.309 0.000 2.509 347 G HA2 -0.116 3.779 3.960 -0.109 0.000 0.218 347 G HA3 -0.116 3.779 3.960 -0.109 0.000 0.218 347 G C 1.282 176.022 174.900 -0.267 0.000 1.124 347 G CA 0.019 44.894 45.100 -0.375 0.000 0.776 347 G HN 0.269 nan 8.290 nan 0.000 0.547 348 L N 0.017 121.128 121.223 -0.185 0.000 2.599 348 L HA 0.256 4.531 4.340 -0.109 0.000 0.230 348 L C 2.159 179.066 176.870 0.061 0.000 1.141 348 L CA -0.077 54.677 54.840 -0.143 0.000 0.877 348 L CB 0.013 41.953 42.059 -0.198 0.000 1.009 348 L HN 0.217 nan 8.230 nan 0.000 0.447 349 L N -0.609 120.613 121.223 -0.003 0.000 2.307 349 L HA 0.050 4.325 4.340 -0.109 0.000 0.211 349 L C 0.766 177.646 176.870 0.016 0.000 1.099 349 L CA 0.051 54.925 54.840 0.056 0.000 0.816 349 L CB 0.166 42.225 42.059 0.001 0.000 0.952 349 L HN 0.073 nan 8.230 nan 0.000 0.455 350 V N -2.332 117.509 119.914 -0.121 0.000 2.439 350 V HA 0.318 4.373 4.120 -0.109 0.000 0.282 350 V C -0.057 175.825 176.094 -0.353 0.000 1.039 350 V CA -1.059 61.138 62.300 -0.171 0.000 0.913 350 V CB 0.988 32.704 31.823 -0.179 0.000 0.983 350 V HN 0.132 nan 8.190 nan 0.000 0.460 351 N N 3.596 122.152 118.700 -0.241 0.000 2.400 351 N HA 0.119 4.793 4.740 -0.109 0.000 0.278 351 N C 0.289 175.650 175.510 -0.249 0.000 1.247 351 N CA 0.237 53.117 53.050 -0.283 0.000 0.970 351 N CB 0.728 39.191 38.487 -0.039 0.000 1.312 351 N HN 0.801 nan 8.380 nan 0.000 0.488 352 S N 0.359 115.852 115.700 -0.346 0.000 2.661 352 S HA 0.176 4.581 4.470 -0.109 0.000 0.265 352 S C 1.322 175.838 174.600 -0.139 0.000 1.225 352 S CA -0.505 57.560 58.200 -0.226 0.000 0.986 352 S CB 1.387 64.434 63.200 -0.256 0.000 1.008 352 S HN 0.582 nan 8.310 nan 0.000 0.565 353 S N -1.192 114.442 115.700 -0.111 0.000 2.687 353 S HA 0.254 4.658 4.470 -0.109 0.000 0.247 353 S C -0.279 174.273 174.600 -0.080 0.000 1.050 353 S CA -0.359 57.800 58.200 -0.069 0.000 1.063 353 S CB 0.035 63.202 63.200 -0.054 0.000 1.039 353 S HN 0.741 nan 8.310 nan 0.000 0.580 354 c N 1.285 119.808 118.600 -0.128 0.000 2.811 354 c HA 0.772 5.277 4.570 -0.109 0.000 0.352 354 c C -1.484 172.463 174.090 -0.237 0.000 1.098 354 c CA -0.314 55.917 56.329 -0.164 0.000 1.295 354 c CB 0.882 43.335 42.510 -0.094 0.000 1.758 354 c HN 0.138 nan 8.230 nan 0.000 0.488 355 V N 6.038 125.710 119.914 -0.404 0.000 2.443 355 V HA 0.801 4.856 4.120 -0.109 0.000 0.293 355 V C 0.162 176.108 176.094 -0.247 0.000 1.021 355 V CA 0.165 62.231 62.300 -0.391 0.000 0.848 355 V CB 1.622 33.039 31.823 -0.676 0.000 0.998 355 V HN 1.118 nan 8.190 nan 0.000 0.424 356 S N 5.195 120.868 115.700 -0.044 0.000 2.697 356 S HA 0.679 5.084 4.470 -0.109 0.000 0.289 356 S C -2.527 172.149 174.600 0.126 0.000 1.149 356 S CA -1.508 56.710 58.200 0.030 0.000 0.850 356 S CB 2.396 65.614 63.200 0.030 0.000 1.151 356 S HN 0.330 nan 8.310 nan 0.000 0.491 357 P HA 0.057 nan 4.420 nan 0.000 0.221 357 P C 0.850 178.309 177.300 0.266 0.000 1.150 357 P CA 1.040 64.201 63.100 0.101 0.000 0.800 357 P CB 0.019 31.767 31.700 0.079 0.000 0.787 358 Q N -1.052 118.886 119.800 0.230 0.000 2.432 358 Q HA 0.318 4.593 4.340 -0.109 0.000 0.205 358 Q C 1.098 177.247 176.000 0.248 0.000 0.945 358 Q CA 0.735 56.687 55.803 0.247 0.000 0.924 358 Q CB -0.167 28.661 28.738 0.149 0.000 1.016 358 Q HN 0.199 nan 8.270 nan 0.000 0.503 359 G N -0.654 108.256 108.800 0.182 0.000 2.343 359 G HA2 -0.032 3.862 3.960 -0.109 0.000 0.562 359 G HA3 -0.032 3.862 3.960 -0.109 0.000 0.562 359 G C -0.790 174.103 174.900 -0.012 0.000 1.269 359 G CA -0.515 44.596 45.100 0.019 0.000 1.011 359 G HN 0.323 nan 8.290 nan 0.000 0.498 360 S N -1.239 114.425 115.700 -0.060 0.000 2.646 360 S HA 0.875 5.280 4.470 -0.109 0.000 0.276 360 S C 0.315 174.886 174.600 -0.049 0.000 1.222 360 S CA 0.834 58.982 58.200 -0.087 0.000 1.014 360 S CB 1.784 64.895 63.200 -0.148 0.000 0.991 360 S HN 2.366 nan 8.310 nan 0.000 0.533 361 T N -1.358 113.151 114.554 -0.074 0.000 2.883 361 T HA 0.741 5.025 4.350 -0.109 0.000 0.301 361 T C -3.237 171.416 174.700 -0.079 0.000 1.158 361 T CA -1.906 60.162 62.100 -0.053 0.000 1.007 361 T CB 1.647 70.499 68.868 -0.026 0.000 1.186 361 T HN 0.517 nan 8.240 nan 0.000 0.499 362 P HA 0.338 nan 4.420 nan 0.000 0.279 362 P C -0.348 176.916 177.300 -0.059 0.000 1.282 362 P CA -0.821 62.237 63.100 -0.071 0.000 0.788 362 P CB 0.488 32.151 31.700 -0.062 0.000 1.139 363 L N 0.091 121.281 121.223 -0.056 0.000 2.500 363 L HA 0.415 4.690 4.340 -0.109 0.000 0.272 363 L C -0.302 176.531 176.870 -0.061 0.000 1.149 363 L CA 0.566 55.373 54.840 -0.055 0.000 0.897 363 L CB -1.211 40.819 42.059 -0.049 0.000 1.178 363 L HN 0.525 nan 8.230 nan 0.000 0.473 364 A N 4.318 127.096 122.820 -0.070 0.000 2.594 364 A HA 0.545 4.800 4.320 -0.109 0.000 0.291 364 A C -0.116 177.381 177.584 -0.145 0.000 1.105 364 A CA -0.629 51.355 52.037 -0.089 0.000 0.694 364 A CB 1.015 19.984 19.000 -0.053 0.000 1.291 364 A HN 0.636 nan 8.150 nan 0.000 0.410 365 L N -0.169 120.908 121.223 -0.245 0.000 2.102 365 L HA 0.269 4.544 4.340 -0.109 0.000 0.202 365 L C 0.135 176.675 176.870 -0.550 0.000 1.076 365 L CA 1.811 56.354 54.840 -0.494 0.000 0.761 365 L CB -0.533 41.083 42.059 -0.738 0.000 0.921 365 L HN 0.688 nan 8.230 nan 0.000 0.444 366 Y N -2.223 118.046 120.300 -0.052 0.000 2.587 366 Y HA 0.523 5.008 4.550 -0.109 0.000 0.337 366 Y C 0.238 176.169 175.900 0.053 0.000 1.065 366 Y CA -0.949 57.151 58.100 0.001 0.000 1.126 366 Y CB 1.723 40.189 38.460 0.010 0.000 1.279 366 Y HN -0.222 nan 8.280 nan 0.000 0.489 367 S N -0.317 115.578 115.700 0.326 0.000 2.568 367 S HA 0.253 4.658 4.470 -0.109 0.000 0.293 367 S C 0.603 175.429 174.600 0.377 0.000 1.089 367 S CA -0.189 58.169 58.200 0.264 0.000 0.945 367 S CB 1.288 64.615 63.200 0.210 0.000 1.077 367 S HN 0.772 nan 8.310 nan 0.000 0.485 368 S N 1.832 117.706 115.700 0.289 0.000 2.522 368 S HA 0.145 4.549 4.470 -0.109 0.000 0.227 368 S C 0.246 175.139 174.600 0.489 0.000 0.986 368 S CA 0.418 58.826 58.200 0.347 0.000 0.929 368 S CB -0.628 62.671 63.200 0.165 0.000 0.769 368 S HN 0.842 nan 8.310 nan 0.000 0.529 369 E N -0.371 120.044 120.200 0.358 0.000 2.413 369 E HA 0.543 4.828 4.350 -0.109 0.000 0.277 369 E C -1.022 175.506 176.600 -0.119 0.000 0.958 369 E CA -1.206 55.262 56.400 0.112 0.000 0.779 369 E CB 0.603 30.330 29.700 0.045 0.000 1.278 369 E HN 0.079 nan 8.360 nan 0.000 0.456 370 M N 2.595 121.830 119.600 -0.608 0.000 2.284 370 M HA 0.132 4.546 4.480 -0.109 0.000 0.351 370 M C -0.923 175.071 176.300 -0.511 0.000 1.443 370 M CA 0.013 54.924 55.300 -0.648 0.000 1.031 370 M CB 0.290 32.320 32.600 -0.949 0.000 1.893 370 M HN 0.474 nan 8.290 nan 0.000 0.456 371 I N 6.778 127.135 120.570 -0.355 0.000 2.416 371 I HA 0.118 4.222 4.170 -0.109 0.000 0.288 371 I C -0.469 175.430 176.117 -0.364 0.000 1.051 371 I CA -0.169 60.997 61.300 -0.224 0.000 1.375 371 I CB -0.508 37.446 38.000 -0.077 0.000 1.407 371 I HN 0.625 nan 8.210 nan 0.000 0.516 372 Y N 5.354 125.652 120.300 -0.003 0.000 2.602 372 Y HA 0.576 5.060 4.550 -0.109 0.000 0.330 372 Y C 0.614 176.517 175.900 0.005 0.000 1.114 372 Y CA -0.943 57.154 58.100 -0.005 0.000 1.182 372 Y CB 1.403 39.853 38.460 -0.016 0.000 1.305 372 Y HN 0.455 nan 8.280 nan 0.000 0.502 373 I N 0.723 121.412 120.570 0.198 0.000 2.566 373 I HA 0.609 4.713 4.170 -0.109 0.000 0.303 373 I C -2.566 173.591 176.117 0.066 0.000 0.983 373 I CA -2.358 59.006 61.300 0.107 0.000 1.235 373 I CB 1.267 39.319 38.000 0.087 0.000 1.386 373 I HN 0.283 nan 8.210 nan 0.000 0.494 374 P HA 0.292 nan 4.420 nan 0.000 0.281 374 P C -1.622 175.727 177.300 0.082 0.000 1.252 374 P CA -0.169 62.962 63.100 0.051 0.000 0.778 374 P CB 0.885 32.596 31.700 0.018 0.000 0.895 375 N N 1.665 120.431 118.700 0.110 0.000 3.102 375 N HA 0.699 5.374 4.740 -0.109 0.000 0.299 375 N C -1.189 174.454 175.510 0.222 0.000 1.482 375 N CA -0.828 52.279 53.050 0.095 0.000 0.785 375 N CB 1.193 39.694 38.487 0.023 0.000 1.680 375 N HN 0.512 nan 8.380 nan 0.000 0.594 376 Y N -4.796 115.539 120.300 0.059 0.000 2.741 376 Y HA 0.717 5.202 4.550 -0.109 0.000 0.339 376 Y C 0.315 176.266 175.900 0.087 0.000 1.226 376 Y CA -0.618 57.534 58.100 0.086 0.000 1.072 376 Y CB 0.540 39.056 38.460 0.093 0.000 1.331 376 Y HN 1.148 nan 8.280 nan 0.000 0.453 377 G N 0.622 109.588 108.800 0.277 0.000 2.475 377 G HA2 0.101 3.996 3.960 -0.109 0.000 0.223 377 G HA3 0.101 3.996 3.960 -0.109 0.000 0.223 377 G C -0.960 173.990 174.900 0.083 0.000 1.201 377 G CA -0.347 44.840 45.100 0.145 0.000 0.962 377 G HN 1.400 nan 8.290 nan 0.000 0.586 378 S N -0.670 115.046 115.700 0.027 0.000 2.640 378 S HA 0.578 4.983 4.470 -0.109 0.000 0.320 378 S C -0.244 174.349 174.600 -0.012 0.000 1.097 378 S CA -0.013 58.194 58.200 0.013 0.000 1.092 378 S CB 0.065 63.267 63.200 0.004 0.000 0.988 378 S HN 1.103 nan 8.310 nan 0.000 0.470 379 c N 6.898 125.496 118.600 -0.004 0.000 2.329 379 c HA 0.630 5.135 4.570 -0.109 0.000 0.329 379 c C -1.989 172.102 174.090 0.001 0.000 1.275 379 c CA -1.408 54.915 56.329 -0.010 0.000 1.726 379 c CB 0.757 43.263 42.510 -0.007 0.000 2.291 379 c HN 0.681 nan 8.230 nan 0.000 0.514 380 P HA 0.117 nan 4.420 nan 0.000 0.267 380 P C -0.787 176.565 177.300 0.087 0.000 1.200 380 P CA 0.277 63.389 63.100 0.020 0.000 0.772 380 P CB 0.536 32.256 31.700 0.033 0.000 0.855 381 Q N 0.505 120.391 119.800 0.143 0.000 2.205 381 Q HA 0.276 4.551 4.340 -0.109 0.000 0.249 381 Q C -0.427 175.799 176.000 0.376 0.000 0.948 381 Q CA -0.731 55.223 55.803 0.252 0.000 0.895 381 Q CB 0.956 29.895 28.738 0.335 0.000 1.249 381 Q HN 0.468 nan 8.270 nan 0.000 0.458 382 Y N 2.015 122.421 120.300 0.176 0.000 2.569 382 Y HA -0.140 4.345 4.550 -0.108 0.000 0.332 382 Y C 0.885 176.867 175.900 0.138 0.000 1.120 382 Y CA -0.464 57.699 58.100 0.104 0.000 1.416 382 Y CB 0.396 38.832 38.460 -0.041 0.000 1.210 382 Y HN 0.779 nan 8.280 nan 0.000 0.528 383 Y N 3.402 123.567 120.300 -0.226 0.000 2.207 383 Y HA -0.227 4.257 4.550 -0.109 0.000 0.287 383 Y C 1.758 177.404 175.900 -0.424 0.000 1.156 383 Y CA 1.683 59.556 58.100 -0.378 0.000 1.182 383 Y CB -0.267 37.971 38.460 -0.371 0.000 0.979 383 Y HN 0.479 nan 8.280 nan 0.000 0.521 384 K N 0.778 120.257 120.400 -1.536 0.000 2.515 384 K HA -0.001 4.253 4.320 -0.109 0.000 0.196 384 K C 1.260 177.564 176.600 -0.493 0.000 1.038 384 K CA 0.625 56.258 56.287 -1.090 0.000 0.967 384 K CB -0.232 31.507 32.500 -1.268 0.000 0.780 384 K HN 0.502 nan 8.250 nan 0.000 0.483 385 L N 0.014 121.023 121.223 -0.356 0.000 2.591 385 L HA 0.127 4.401 4.340 -0.109 0.000 0.228 385 L C 0.142 176.658 176.870 -0.590 0.000 1.133 385 L CA 0.158 54.785 54.840 -0.356 0.000 0.880 385 L CB 0.083 41.964 42.059 -0.296 0.000 1.033 385 L HN -0.040 nan 8.230 nan 0.000 0.450 386 F N 0.000 119.835 119.950 -0.191 0.000 2.286 386 F HA 0.000 4.461 4.527 -0.109 0.000 0.279 386 F CA 0.000 57.910 58.000 -0.149 0.000 1.383 386 F CB 0.000 38.892 39.000 -0.179 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574