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_B 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 0.000 176.630 176.600 0.050 0.000 0.988 25 K CA 0.000 56.300 56.287 0.021 0.000 0.838 25 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 26 P HA 0.262 nan 4.420 nan 0.000 0.272 26 P C -0.450 176.870 177.300 0.033 0.000 1.223 26 P CA -0.503 62.644 63.100 0.077 0.000 0.784 26 P CB 0.261 31.977 31.700 0.027 0.000 0.923 27 I N -1.926 118.677 120.570 0.055 0.000 3.062 27 I HA 0.638 4.808 4.170 0.001 0.000 0.316 27 I C -0.075 176.070 176.117 0.046 0.000 1.041 27 I CA -0.515 60.805 61.300 0.034 0.000 1.069 27 I CB 0.636 38.650 38.000 0.023 0.000 1.300 27 I HN 0.095 nan 8.210 nan 0.000 0.518 28 T N 2.413 116.989 114.554 0.036 0.000 2.809 28 T HA 0.525 4.876 4.350 0.001 0.000 0.284 28 T C -2.533 172.194 174.700 0.044 0.000 0.992 28 T CA -0.968 61.157 62.100 0.042 0.000 0.957 28 T CB 1.140 70.024 68.868 0.027 0.000 0.942 28 T HN 0.453 nan 8.240 nan 0.000 0.439 29 P HA 0.053 nan 4.420 nan 0.000 0.265 29 P C -0.530 176.808 177.300 0.063 0.000 1.187 29 P CA -0.161 62.969 63.100 0.050 0.000 0.766 29 P CB 0.209 31.940 31.700 0.052 0.000 0.820 30 H N 2.561 121.611 119.070 -0.033 0.000 2.934 30 H HA 0.149 4.706 4.556 0.001 0.000 0.273 30 H C -0.441 174.853 175.328 -0.056 0.000 1.121 30 H CA -0.386 55.636 56.048 -0.044 0.000 1.451 30 H CB -0.559 29.149 29.762 -0.090 0.000 1.469 30 H HN 0.351 nan 8.280 nan 0.000 0.476 31 Y N 5.112 125.168 120.300 -0.407 0.000 2.811 31 Y HA 0.219 4.770 4.550 0.001 0.000 0.334 31 Y C 0.995 176.643 175.900 -0.421 0.000 1.247 31 Y CA 1.777 59.685 58.100 -0.320 0.000 1.526 31 Y CB -0.022 38.283 38.460 -0.258 0.000 1.284 31 Y HN 1.056 nan 8.280 nan 0.000 0.586 32 G N 5.198 113.239 108.800 -1.266 0.000 2.434 32 G HA2 -0.097 3.864 3.960 0.001 0.000 0.671 32 G HA3 -0.097 3.864 3.960 0.001 0.000 0.671 32 G C -3.201 170.755 174.900 -1.573 0.000 1.280 32 G CA -0.865 43.380 45.100 -1.427 0.000 0.975 32 G HN 0.616 nan 8.290 nan 0.000 0.510 33 P HA 0.541 nan 4.420 nan 0.000 0.272 33 P C 0.496 177.571 177.300 -0.375 0.000 1.240 33 P CA 0.872 63.610 63.100 -0.604 0.000 0.791 33 P CB 1.489 33.040 31.700 -0.249 0.000 0.978 34 G N -0.042 108.603 108.800 -0.259 0.000 2.645 34 G HA2 0.655 4.616 3.960 0.001 0.000 0.292 34 G HA3 0.655 4.616 3.960 0.001 0.000 0.292 34 G C -1.952 172.795 174.900 -0.255 0.000 1.415 34 G CA -0.747 44.169 45.100 -0.307 0.000 0.785 34 G HN 0.889 nan 8.290 nan 0.000 0.483 35 H N -2.410 116.452 119.070 -0.347 0.000 2.974 35 H HA 0.581 5.138 4.556 0.001 0.000 0.366 35 H C 0.277 175.549 175.328 -0.092 0.000 1.155 35 H CA -0.825 55.078 56.048 -0.242 0.000 1.186 35 H CB 1.557 30.962 29.762 -0.594 0.000 1.799 35 H HN 0.655 nan 8.280 nan 0.000 0.541 36 I N -0.442 120.200 120.570 0.120 0.000 3.956 36 I HA 0.327 4.497 4.170 0.001 0.000 0.333 36 I C -0.476 175.753 176.117 0.186 0.000 1.302 36 I CA 0.225 61.580 61.300 0.092 0.000 1.122 36 I CB 0.417 38.494 38.000 0.129 0.000 1.013 36 I HN 0.691 nan 8.210 nan 0.000 0.405 37 T N -3.320 111.429 114.554 0.326 0.000 2.894 37 T HA 0.485 4.835 4.350 0.001 0.000 0.309 37 T C -2.481 172.444 174.700 0.375 0.000 1.208 37 T CA -1.454 60.819 62.100 0.288 0.000 1.016 37 T CB 1.684 70.676 68.868 0.207 0.000 1.192 37 T HN -0.306 nan 8.240 nan 0.000 0.491 38 P HA 0.035 nan 4.420 nan 0.000 0.222 38 P C 0.219 177.573 177.300 0.089 0.000 1.147 38 P CA 0.819 64.025 63.100 0.176 0.000 0.790 38 P CB -0.053 31.704 31.700 0.094 0.000 0.780 39 D N 0.438 120.906 120.400 0.113 0.000 2.713 39 D HA 0.048 4.689 4.640 0.001 0.000 0.229 39 D C -0.427 175.944 176.300 0.117 0.000 1.136 39 D CA -0.652 53.374 54.000 0.043 0.000 1.010 39 D CB -0.383 40.445 40.800 0.047 0.000 1.084 39 D HN 0.162 nan 8.370 nan 0.000 0.495 40 W N 1.951 123.187 121.300 -0.107 0.000 2.967 40 W HA 0.670 5.331 4.660 0.001 0.000 0.342 40 W C -1.010 175.386 176.519 -0.204 0.000 1.162 40 W CA -1.262 56.009 57.345 -0.123 0.000 1.085 40 W CB 0.149 29.538 29.460 -0.118 0.000 1.460 40 W HN 0.230 nan 8.180 nan 0.000 0.584 41 C N -0.187 119.016 119.300 -0.163 0.000 3.311 41 C HA 0.949 5.410 4.460 0.001 0.000 0.325 41 C C -0.158 174.497 174.990 -0.559 0.000 1.352 41 C CA -0.086 58.560 59.018 -0.618 0.000 1.308 41 C CB 1.424 28.830 27.740 -0.557 0.000 1.619 41 C HN 1.201 nan 8.230 nan 0.000 0.469 42 G N 0.107 108.265 108.800 -1.071 0.000 2.533 42 G HA2 0.830 4.791 3.960 0.001 0.000 0.304 42 G HA3 0.830 4.791 3.960 0.001 0.000 0.304 42 G C -1.778 172.530 174.900 -0.988 0.000 1.263 42 G CA -0.598 43.709 45.100 -1.322 0.000 0.964 42 G HN 0.691 nan 8.290 nan 0.000 0.479 43 F N 0.134 120.009 119.950 -0.126 0.000 2.529 43 F HA 0.765 5.293 4.527 0.001 0.000 0.320 43 F C 0.708 176.843 175.800 0.559 0.000 1.118 43 F CA -0.204 57.962 58.000 0.276 0.000 0.915 43 F CB 2.749 41.822 39.000 0.122 0.000 1.161 43 F HN 0.842 nan 8.300 nan 0.000 0.445 44 G N 1.493 110.792 108.800 0.831 0.000 2.753 44 G HA2 0.572 4.533 3.960 0.001 0.000 0.303 44 G HA3 0.572 4.533 3.960 0.001 0.000 0.303 44 G C -1.868 173.311 174.900 0.465 0.000 1.242 44 G CA -0.613 44.852 45.100 0.609 0.000 0.810 44 G HN 0.500 nan 8.290 nan 0.000 0.515 45 D N -1.629 118.909 120.400 0.230 0.000 2.961 45 D HA 0.615 5.256 4.640 0.001 0.000 0.257 45 D C 1.759 178.102 176.300 0.072 0.000 1.211 45 D CA 0.347 54.430 54.000 0.138 0.000 1.066 45 D CB 0.216 41.082 40.800 0.110 0.000 1.291 45 D HN 0.735 nan 8.370 nan 0.000 0.629 46 A N -0.165 122.706 122.820 0.086 0.000 1.915 46 A HA -0.287 4.034 4.320 0.001 0.000 0.220 46 A C 1.967 179.622 177.584 0.118 0.000 1.198 46 A CA 2.200 54.296 52.037 0.097 0.000 0.647 46 A CB -1.109 17.986 19.000 0.160 0.000 0.825 46 A HN 0.491 nan 8.150 nan 0.000 0.456 47 R N 0.207 120.808 120.500 0.168 0.000 2.397 47 R HA -0.044 4.297 4.340 0.001 0.000 0.213 47 R C 0.629 176.985 176.300 0.094 0.000 1.102 47 R CA 1.055 57.271 56.100 0.193 0.000 1.040 47 R CB -0.285 30.176 30.300 0.269 0.000 0.844 47 R HN 0.644 nan 8.270 nan 0.000 0.478 48 S N -1.409 114.293 115.700 0.003 0.000 3.073 48 S HA 0.087 4.558 4.470 0.001 0.000 0.252 48 S C -0.786 173.757 174.600 -0.095 0.000 0.953 48 S CA -0.849 57.240 58.200 -0.185 0.000 1.105 48 S CB 0.524 63.403 63.200 -0.535 0.000 1.070 48 S HN 0.010 nan 8.310 nan 0.000 0.574 49 D N 0.869 121.251 120.400 -0.031 0.000 2.441 49 D HA 0.381 5.022 4.640 0.001 0.000 0.231 49 D C 0.351 176.639 176.300 -0.019 0.000 1.073 49 D CA -0.599 53.381 54.000 -0.033 0.000 0.850 49 D CB 0.980 41.746 40.800 -0.057 0.000 1.062 49 D HN 0.158 nan 8.370 nan 0.000 0.524 50 c N 2.894 121.485 118.600 -0.014 0.000 2.511 50 c HA 0.200 4.771 4.570 0.001 0.000 0.277 50 c C 2.145 176.228 174.090 -0.011 0.000 1.451 50 c CA 0.583 56.909 56.329 -0.006 0.000 1.735 50 c CB -1.247 41.264 42.510 0.002 0.000 1.704 50 c HN 0.766 nan 8.230 nan 0.000 0.571 51 G N -0.109 108.678 108.800 -0.021 0.000 2.683 51 G HA2 -0.044 3.916 3.960 0.001 0.000 0.213 51 G HA3 -0.044 3.916 3.960 0.001 0.000 0.213 51 G C 0.633 175.515 174.900 -0.030 0.000 1.142 51 G CA -0.001 45.083 45.100 -0.026 0.000 0.793 51 G HN 0.501 nan 8.290 nan 0.000 0.534 52 N N 1.249 119.936 118.700 -0.022 0.000 2.492 52 N HA 0.035 4.775 4.740 0.001 0.000 0.262 52 N C 1.354 176.839 175.510 -0.042 0.000 1.202 52 N CA -0.022 53.020 53.050 -0.014 0.000 0.926 52 N CB 0.971 39.468 38.487 0.017 0.000 1.078 52 N HN 0.346 nan 8.380 nan 0.000 0.454 53 K N 2.475 122.808 120.400 -0.113 0.000 2.589 53 K HA -0.011 4.310 4.320 0.001 0.000 0.192 53 K C 0.336 176.717 176.600 -0.366 0.000 1.029 53 K CA 1.111 57.261 56.287 -0.230 0.000 1.031 53 K CB 0.071 32.407 32.500 -0.273 0.000 0.821 53 K HN 0.509 nan 8.250 nan 0.000 0.502 54 H N 0.415 119.465 119.070 -0.033 0.000 2.672 54 H HA 0.127 4.684 4.556 0.001 0.000 0.277 54 H C -0.225 175.098 175.328 -0.009 0.000 1.074 54 H CA -0.195 55.838 56.048 -0.025 0.000 1.173 54 H CB 0.641 30.375 29.762 -0.046 0.000 1.558 54 H HN 0.076 nan 8.280 nan 0.000 0.539 55 T N 3.731 118.323 114.554 0.063 0.000 2.928 55 T HA 0.028 4.378 4.350 0.001 0.000 0.305 55 T C -1.207 173.513 174.700 0.034 0.000 1.035 55 T CA -0.693 61.433 62.100 0.043 0.000 1.145 55 T CB 1.377 70.255 68.868 0.017 0.000 0.963 55 T HN 0.265 nan 8.240 nan 0.000 0.545 56 P HA 0.193 nan 4.420 nan 0.000 0.245 56 P C 1.114 178.452 177.300 0.063 0.000 1.203 56 P CA 0.243 63.369 63.100 0.044 0.000 0.792 56 P CB 0.261 31.980 31.700 0.033 0.000 0.997 57 K N 0.385 120.830 120.400 0.076 0.000 2.281 57 K HA -0.085 4.236 4.320 0.001 0.000 0.203 57 K C 1.704 178.370 176.600 0.110 0.000 1.046 57 K CA 1.697 58.036 56.287 0.086 0.000 0.938 57 K CB -0.256 32.298 32.500 0.090 0.000 0.737 57 K HN 0.225 nan 8.250 nan 0.000 0.458 58 S N -0.291 115.483 115.700 0.123 0.000 2.556 58 S HA 0.162 4.632 4.470 0.001 0.000 0.216 58 S C 0.551 175.254 174.600 0.172 0.000 0.970 58 S CA -0.448 57.844 58.200 0.153 0.000 0.912 58 S CB -0.079 63.172 63.200 0.084 0.000 0.790 58 S HN 0.034 nan 8.310 nan 0.000 0.504 59 L N 1.599 122.893 121.223 0.118 0.000 2.453 59 L HA 0.369 4.709 4.340 0.001 0.000 0.261 59 L C 0.427 177.366 176.870 0.114 0.000 1.179 59 L CA -0.367 54.529 54.840 0.094 0.000 0.813 59 L CB 0.486 42.570 42.059 0.042 0.000 1.110 59 L HN 0.093 nan 8.230 nan 0.000 0.466 60 D N 1.205 121.671 120.400 0.110 0.000 2.479 60 D HA 0.265 4.905 4.640 0.001 0.000 0.218 60 D C -0.272 176.028 176.300 -0.001 0.000 1.177 60 D CA 0.178 54.229 54.000 0.085 0.000 0.830 60 D CB 0.479 41.398 40.800 0.198 0.000 1.014 60 D HN 0.361 nan 8.370 nan 0.000 0.503 61 I N -3.428 117.132 120.570 -0.017 0.000 2.730 61 I HA 0.603 4.774 4.170 0.001 0.000 0.298 61 I C -2.827 173.288 176.117 -0.002 0.000 1.089 61 I CA -2.694 58.584 61.300 -0.036 0.000 1.041 61 I CB 2.417 40.333 38.000 -0.140 0.000 1.235 61 I HN -0.409 nan 8.210 nan 0.000 0.423 62 P HA 0.015 nan 4.420 nan 0.000 0.265 62 P C 0.120 177.447 177.300 0.045 0.000 1.193 62 P CA 0.108 63.230 63.100 0.037 0.000 0.765 62 P CB 0.712 32.445 31.700 0.054 0.000 0.823 63 Q N 3.441 123.262 119.800 0.035 0.000 2.124 63 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 63 Q C 1.575 177.603 176.000 0.046 0.000 0.977 63 Q CA 1.423 57.245 55.803 0.032 0.000 0.850 63 Q CB -0.045 28.708 28.738 0.025 0.000 0.901 63 Q HN 0.508 nan 8.270 nan 0.000 0.429 64 E N -0.149 120.085 120.200 0.057 0.000 2.396 64 E HA -0.188 4.162 4.350 0.001 0.000 0.200 64 E C 1.198 177.856 176.600 0.097 0.000 1.023 64 E CA 0.672 57.111 56.400 0.066 0.000 0.857 64 E CB 0.018 29.758 29.700 0.066 0.000 0.775 64 E HN 0.344 nan 8.360 nan 0.000 0.525 65 L N 0.336 121.640 121.223 0.135 0.000 2.585 65 L HA 0.133 4.474 4.340 0.001 0.000 0.226 65 L C 2.024 179.035 176.870 0.235 0.000 1.113 65 L CA 0.062 55.045 54.840 0.237 0.000 0.876 65 L CB -0.426 41.855 42.059 0.370 0.000 1.072 65 L HN 0.198 nan 8.230 nan 0.000 0.468 66 c N 1.042 119.711 118.600 0.116 0.000 2.401 66 c HA -0.131 4.440 4.570 0.001 0.000 0.276 66 c C 0.105 174.260 174.090 0.108 0.000 1.233 66 c CA 0.903 57.286 56.329 0.091 0.000 1.753 66 c CB -1.183 41.348 42.510 0.034 0.000 2.029 66 c HN 0.356 nan 8.230 nan 0.000 0.478 67 P HA -0.099 nan 4.420 nan 0.000 0.223 67 P C 1.232 178.477 177.300 -0.091 0.000 1.144 67 P CA 1.334 64.427 63.100 -0.013 0.000 0.783 67 P CB -0.161 31.521 31.700 -0.031 0.000 0.771 68 K N -1.865 118.457 120.400 -0.129 0.000 2.400 68 K HA 0.128 4.449 4.320 0.001 0.000 0.194 68 K C 0.418 176.767 176.600 -0.419 0.000 1.033 68 K CA 0.253 56.259 56.287 -0.467 0.000 1.021 68 K CB -0.132 31.760 32.500 -1.014 0.000 0.808 68 K HN 0.239 nan 8.250 nan 0.000 0.505 69 F N 0.452 120.280 119.950 -0.205 0.000 2.425 69 F HA 0.218 4.746 4.527 0.001 0.000 0.331 69 F C 0.677 176.437 175.800 -0.066 0.000 1.085 69 F CA -0.817 57.111 58.000 -0.120 0.000 1.028 69 F CB 1.718 40.730 39.000 0.020 0.000 1.177 69 F HN -0.333 nan 8.300 nan 0.000 0.487 70 S N 2.178 117.951 115.700 0.123 0.000 2.520 70 S HA 0.720 5.191 4.470 0.001 0.000 0.324 70 S C -1.009 173.901 174.600 0.517 0.000 1.069 70 S CA -0.185 58.203 58.200 0.314 0.000 1.121 70 S CB 0.034 63.412 63.200 0.297 0.000 0.971 70 S HN 0.585 nan 8.310 nan 0.000 0.463 71 S N 3.783 119.613 115.700 0.216 0.000 2.537 71 S HA 0.598 5.069 4.470 0.001 0.000 0.270 71 S C -1.069 173.129 174.600 -0.671 0.000 1.142 71 S CA -0.887 57.305 58.200 -0.014 0.000 0.870 71 S CB 1.879 65.169 63.200 0.149 0.000 1.112 71 S HN 0.791 nan 8.310 nan 0.000 0.466 72 R N 1.041 121.131 120.500 -0.683 0.000 2.564 72 R HA 0.432 4.772 4.340 0.001 0.000 0.284 72 R C -1.056 175.133 176.300 -0.184 0.000 1.031 72 R CA -0.398 55.330 56.100 -0.620 0.000 0.904 72 R CB 1.256 30.931 30.300 -1.042 0.000 1.199 72 R HN 0.691 nan 8.270 nan 0.000 0.443 73 T N 2.372 116.865 114.554 -0.101 0.000 2.765 73 T HA 0.082 4.433 4.350 0.001 0.000 0.275 73 T C 1.175 175.907 174.700 0.054 0.000 1.007 73 T CA 1.871 63.976 62.100 0.008 0.000 1.175 73 T CB 0.370 69.237 68.868 -0.001 0.000 0.993 73 T HN 0.922 nan 8.240 nan 0.000 0.510 74 G N 2.462 111.339 108.800 0.128 0.000 2.143 74 G HA2 -0.225 3.736 3.960 0.001 0.000 0.249 74 G HA3 -0.225 3.736 3.960 0.001 0.000 0.249 74 G C 0.272 175.295 174.900 0.204 0.000 0.981 74 G CA 0.201 45.402 45.100 0.168 0.000 0.665 74 G HN 0.925 nan 8.290 nan 0.000 0.528 75 S N -0.859 114.975 115.700 0.222 0.000 2.689 75 S HA 0.914 5.385 4.470 0.001 0.000 0.306 75 S C 0.064 174.932 174.600 0.447 0.000 1.104 75 S CA 0.676 59.079 58.200 0.339 0.000 0.973 75 S CB 1.851 65.247 63.200 0.327 0.000 1.121 75 S HN 1.787 nan 8.310 nan 0.000 0.523 76 S N 1.456 117.490 115.700 0.557 0.000 2.570 76 S HA 0.394 4.864 4.470 0.001 0.000 0.270 76 S C 0.696 175.590 174.600 0.490 0.000 1.149 76 S CA -0.814 57.720 58.200 0.555 0.000 0.837 76 S CB 0.853 64.351 63.200 0.497 0.000 1.124 76 S HN 0.658 nan 8.310 nan 0.000 0.465 77 M N 0.598 120.304 119.600 0.177 0.000 2.202 77 M HA 0.011 4.491 4.480 0.001 0.000 0.262 77 M C 1.676 177.923 176.300 -0.088 0.000 1.063 77 M CA 1.785 57.094 55.300 0.015 0.000 1.097 77 M CB -0.578 31.942 32.600 -0.133 0.000 1.382 77 M HN 0.777 nan 8.290 nan 0.000 0.413 78 F N 1.503 121.161 119.950 -0.485 0.000 2.075 78 F HA -0.172 4.355 4.527 0.001 0.000 0.297 78 F C 1.976 177.598 175.800 -0.296 0.000 1.113 78 F CA 1.524 58.922 58.000 -1.004 0.000 1.218 78 F CB -0.314 38.369 39.000 -0.528 0.000 0.984 78 F HN -0.053 nan 8.300 nan 0.000 0.472 79 I N -0.344 120.254 120.570 0.046 0.000 2.127 79 I HA -0.358 3.812 4.170 0.001 0.000 0.241 79 I C 2.382 178.534 176.117 0.059 0.000 1.075 79 I CA 1.783 63.169 61.300 0.143 0.000 1.334 79 I CB -0.771 37.445 38.000 0.361 0.000 1.040 79 I HN 0.067 nan 8.210 nan 0.000 0.405 80 S N 0.293 116.076 115.700 0.140 0.000 2.474 80 S HA -0.179 4.291 4.470 0.001 0.000 0.235 80 S C 1.808 176.348 174.600 -0.100 0.000 0.997 80 S CA 1.191 59.472 58.200 0.136 0.000 0.949 80 S CB -0.269 63.170 63.200 0.399 0.000 0.766 80 S HN 0.370 nan 8.310 nan 0.000 0.517 81 M N 1.251 120.681 119.600 -0.283 0.000 2.086 81 M HA -0.106 4.375 4.480 0.001 0.000 0.261 81 M C 1.659 177.570 176.300 -0.649 0.000 1.067 81 M CA 1.812 56.802 55.300 -0.518 0.000 1.116 81 M CB -0.206 31.911 32.600 -0.805 0.000 1.348 81 M HN 0.232 nan 8.290 nan 0.000 0.407 82 H N -2.312 116.421 119.070 -0.562 0.000 2.604 82 H HA 0.152 4.709 4.556 0.001 0.000 0.273 82 H C -0.263 174.532 175.328 -0.888 0.000 0.971 82 H CA 0.312 55.843 56.048 -0.861 0.000 1.249 82 H CB 0.222 29.086 29.762 -1.496 0.000 1.449 82 H HN 0.355 nan 8.280 nan 0.000 0.512 83 W N 1.822 122.950 121.300 -0.288 0.000 2.761 83 W HA 0.270 4.930 4.660 0.001 0.000 0.340 83 W C -0.105 176.342 176.519 -0.120 0.000 1.072 83 W CA -0.767 56.422 57.345 -0.261 0.000 1.215 83 W CB 1.123 30.256 29.460 -0.546 0.000 1.420 83 W HN -0.080 nan 8.180 nan 0.000 0.519 84 N N 1.571 120.376 118.700 0.175 0.000 2.434 84 N HA 0.083 4.824 4.740 0.001 0.000 0.266 84 N C 0.059 175.677 175.510 0.179 0.000 1.223 84 N CA -0.405 52.722 53.050 0.129 0.000 0.972 84 N CB 0.266 38.806 38.487 0.088 0.000 1.207 84 N HN 0.252 nan 8.380 nan 0.000 0.525 85 N N 0.029 118.812 118.700 0.139 0.000 2.329 85 N HA 0.190 4.931 4.740 0.001 0.000 0.237 85 N C 0.821 176.406 175.510 0.124 0.000 1.258 85 N CA 1.422 54.553 53.050 0.135 0.000 0.866 85 N CB -0.043 38.504 38.487 0.101 0.000 1.102 85 N HN 0.728 nan 8.380 nan 0.000 0.440 86 G N 0.336 109.200 108.800 0.106 0.000 2.796 86 G HA2 -0.158 3.803 3.960 0.001 0.000 0.571 86 G HA3 -0.158 3.803 3.960 0.001 0.000 0.571 86 G C -0.111 174.841 174.900 0.087 0.000 1.370 86 G CA -0.034 45.109 45.100 0.072 0.000 0.856 86 G HN 1.202 nan 8.290 nan 0.000 0.538 87 S N -1.399 114.323 115.700 0.037 0.000 3.641 87 S HA 0.130 4.601 4.470 0.001 0.000 0.346 87 S C 2.630 177.142 174.600 -0.147 0.000 1.074 87 S CA 2.083 60.288 58.200 0.008 0.000 1.026 87 S CB -1.442 61.828 63.200 0.115 0.000 0.908 87 S HN 2.923 nan 8.310 nan 0.000 0.479 88 G N -0.769 107.909 108.800 -0.204 0.000 2.160 88 G HA2 -0.301 3.660 3.960 0.001 0.000 0.251 88 G HA3 -0.301 3.660 3.960 0.001 0.000 0.251 88 G C -0.166 174.347 174.900 -0.646 0.000 1.008 88 G CA 0.423 45.276 45.100 -0.412 0.000 0.724 88 G HN 0.725 nan 8.290 nan 0.000 0.514 89 F N 0.243 120.109 119.950 -0.141 0.000 2.518 89 F HA 0.391 4.919 4.527 0.001 0.000 0.323 89 F C -0.227 175.574 175.800 0.001 0.000 1.129 89 F CA -1.076 56.852 58.000 -0.118 0.000 0.920 89 F CB 1.889 40.779 39.000 -0.182 0.000 1.160 89 F HN -0.122 nan 8.300 nan 0.000 0.440 90 D N 3.692 124.233 120.400 0.235 0.000 2.494 90 D HA 0.323 4.964 4.640 0.001 0.000 0.217 90 D C -0.050 176.402 176.300 0.253 0.000 1.153 90 D CA 0.168 54.285 54.000 0.195 0.000 0.954 90 D CB 1.144 42.030 40.800 0.144 0.000 1.034 90 D HN 0.519 nan 8.370 nan 0.000 0.518 91 A N 2.653 125.620 122.820 0.245 0.000 2.371 91 A HA 0.504 4.825 4.320 0.001 0.000 0.257 91 A C -0.545 177.211 177.584 0.286 0.000 1.089 91 A CA -0.300 51.889 52.037 0.254 0.000 0.794 91 A CB 0.435 19.548 19.000 0.188 0.000 1.029 91 A HN 0.533 nan 8.150 nan 0.000 0.488 92 F N 0.856 120.856 119.950 0.083 0.000 2.561 92 F HA 0.354 4.881 4.527 0.001 0.000 0.313 92 F C -0.770 175.024 175.800 -0.010 0.000 1.126 92 F CA -0.917 57.049 58.000 -0.056 0.000 0.918 92 F CB 1.884 40.699 39.000 -0.307 0.000 1.199 92 F HN 0.519 nan 8.300 nan 0.000 0.444 93 D N 5.700 125.672 120.400 -0.714 0.000 2.600 93 D HA 0.023 4.664 4.640 0.001 0.000 0.226 93 D C -0.530 175.228 176.300 -0.903 0.000 1.119 93 D CA 0.552 54.203 54.000 -0.582 0.000 1.051 93 D CB -0.548 40.044 40.800 -0.347 0.000 1.106 93 D HN 0.324 nan 8.370 nan 0.000 0.491 94 Y N 0.869 120.853 120.300 -0.527 0.000 2.810 94 Y HA 0.035 4.586 4.550 0.001 0.000 0.332 94 Y C 1.215 177.178 175.900 0.104 0.000 1.243 94 Y CA 0.614 58.687 58.100 -0.045 0.000 1.537 94 Y CB 0.621 39.351 38.460 0.450 0.000 1.265 94 Y HN -0.013 nan 8.280 nan 0.000 0.572 95 S N 3.738 119.638 115.700 0.334 0.000 2.605 95 S HA 0.479 4.950 4.470 0.001 0.000 0.279 95 S C -1.606 173.125 174.600 0.218 0.000 1.166 95 S CA -0.760 57.602 58.200 0.269 0.000 0.975 95 S CB 0.506 63.766 63.200 0.099 0.000 1.111 95 S HN 0.719 nan 8.310 nan 0.000 0.465 96 N N 1.844 120.691 118.700 0.244 0.000 2.745 96 N HA 0.537 5.278 4.740 0.001 0.000 0.256 96 N C -1.789 173.760 175.510 0.066 0.000 1.268 96 N CA -0.195 52.862 53.050 0.012 0.000 0.887 96 N CB 1.886 40.116 38.487 -0.429 0.000 1.575 96 N HN 0.625 nan 8.380 nan 0.000 0.496 97 c N 0.336 118.914 118.600 -0.037 0.000 2.507 97 c HA 1.017 5.587 4.570 0.001 0.000 0.319 97 c C 0.420 174.472 174.090 -0.063 0.000 1.208 97 c CA -0.550 55.776 56.329 -0.006 0.000 1.619 97 c CB 0.625 43.131 42.510 -0.007 0.000 2.230 97 c HN 0.756 nan 8.230 nan 0.000 0.492 98 G N 1.710 110.508 108.800 -0.003 0.000 2.433 98 G HA2 0.396 4.357 3.960 0.001 0.000 0.306 98 G HA3 0.396 4.357 3.960 0.001 0.000 0.306 98 G C -0.125 174.813 174.900 0.064 0.000 1.627 98 G CA -0.315 44.784 45.100 -0.001 0.000 0.893 98 G HN 0.496 nan 8.290 nan 0.000 0.648 99 V N 0.777 120.736 119.914 0.074 0.000 2.261 99 V HA -0.045 4.076 4.120 0.001 0.000 0.246 99 V C 1.387 177.534 176.094 0.088 0.000 1.047 99 V CA 1.913 64.260 62.300 0.079 0.000 1.015 99 V CB -0.536 31.335 31.823 0.080 0.000 0.642 99 V HN 0.698 nan 8.190 nan 0.000 0.446 100 E N 0.497 120.787 120.200 0.150 0.000 2.266 100 E HA 0.494 4.845 4.350 0.001 0.000 0.277 100 E C -0.756 175.979 176.600 0.225 0.000 1.018 100 E CA -0.376 56.145 56.400 0.200 0.000 0.840 100 E CB 1.095 30.980 29.700 0.308 0.000 1.082 100 E HN 0.409 nan 8.360 nan 0.000 0.395 101 K N 1.482 122.006 120.400 0.207 0.000 2.507 101 K HA 0.411 4.732 4.320 0.001 0.000 0.251 101 K C -1.301 175.380 176.600 0.134 0.000 0.943 101 K CA -0.695 55.676 56.287 0.140 0.000 0.794 101 K CB 2.337 34.934 32.500 0.162 0.000 1.188 101 K HN 0.180 nan 8.250 nan 0.000 0.428 102 V N 3.972 123.918 119.914 0.054 0.000 2.357 102 V HA 0.405 4.526 4.120 0.001 0.000 0.284 102 V C -0.903 175.269 176.094 0.129 0.000 1.018 102 V CA -0.742 61.645 62.300 0.144 0.000 0.841 102 V CB 0.375 32.300 31.823 0.169 0.000 0.991 102 V HN 0.572 nan 8.190 nan 0.000 0.437 103 F N 4.806 124.970 119.950 0.356 0.000 2.404 103 F HA 0.502 5.030 4.527 0.001 0.000 0.354 103 F C -0.258 175.843 175.800 0.502 0.000 1.122 103 F CA -0.433 57.832 58.000 0.441 0.000 1.080 103 F CB 1.329 40.527 39.000 0.331 0.000 1.131 103 F HN 0.526 nan 8.300 nan 0.000 0.471 104 Y N 4.057 124.691 120.300 0.557 0.000 2.513 104 Y HA 0.411 4.961 4.550 0.001 0.000 0.341 104 Y C -1.148 174.980 175.900 0.380 0.000 1.075 104 Y CA -1.054 57.298 58.100 0.420 0.000 1.190 104 Y CB -0.049 38.640 38.460 0.381 0.000 1.111 104 Y HN 0.711 nan 8.280 nan 0.000 0.644 105 E N -0.315 120.005 120.200 0.200 0.000 2.425 105 E HA 0.842 5.193 4.350 0.001 0.000 0.272 105 E C 0.389 177.032 176.600 0.071 0.000 1.061 105 E CA -0.711 55.750 56.400 0.102 0.000 0.877 105 E CB 0.951 30.854 29.700 0.338 0.000 1.590 105 E HN 0.424 nan 8.360 nan 0.000 0.462 106 G N -0.784 108.083 108.800 0.110 0.000 2.428 106 G HA2 -0.283 3.678 3.960 0.001 0.000 0.199 106 G HA3 -0.283 3.678 3.960 0.001 0.000 0.199 106 G C 0.960 175.874 174.900 0.022 0.000 1.005 106 G CA 0.219 45.361 45.100 0.070 0.000 0.671 106 G HN 0.932 nan 8.290 nan 0.000 0.485 107 V N 2.008 121.819 119.914 -0.173 0.000 2.392 107 V HA -0.118 4.002 4.120 0.001 0.000 0.249 107 V C 2.265 178.197 176.094 -0.269 0.000 1.059 107 V CA 2.825 64.862 62.300 -0.438 0.000 1.051 107 V CB -0.457 30.800 31.823 -0.943 0.000 0.658 107 V HN 0.505 nan 8.190 nan 0.000 0.455 108 N N -0.719 117.966 118.700 -0.026 0.000 2.585 108 N HA -0.082 4.659 4.740 0.001 0.000 0.188 108 N C 0.090 175.806 175.510 0.342 0.000 1.102 108 N CA 0.913 54.101 53.050 0.230 0.000 0.920 108 N CB -0.120 38.523 38.487 0.260 0.000 0.963 108 N HN 0.607 nan 8.380 nan 0.000 0.447 109 F N 0.840 120.944 119.950 0.257 0.000 2.552 109 F HA 0.251 4.779 4.527 0.001 0.000 0.369 109 F C -0.347 175.599 175.800 0.244 0.000 1.112 109 F CA -0.486 57.699 58.000 0.308 0.000 1.129 109 F CB 0.713 39.995 39.000 0.469 0.000 1.360 109 F HN -0.289 nan 8.300 nan 0.000 0.473 110 S N 4.115 120.079 115.700 0.440 0.000 2.704 110 S HA 0.400 4.871 4.470 0.001 0.000 0.296 110 S C -2.047 172.769 174.600 0.361 0.000 1.138 110 S CA -1.290 57.147 58.200 0.395 0.000 0.875 110 S CB 1.958 65.356 63.200 0.329 0.000 1.151 110 S HN 0.236 nan 8.310 nan 0.000 0.500 111 P HA -0.179 nan 4.420 nan 0.000 0.218 111 P C 1.127 178.536 177.300 0.183 0.000 1.146 111 P CA 1.303 64.552 63.100 0.249 0.000 0.820 111 P CB -0.110 31.717 31.700 0.212 0.000 0.778 112 H N -0.110 119.045 119.070 0.142 0.000 2.492 112 H HA -0.104 4.453 4.556 0.001 0.000 0.296 112 H C 1.969 177.277 175.328 -0.033 0.000 1.095 112 H CA 1.321 57.398 56.048 0.048 0.000 1.281 112 H CB -0.134 29.654 29.762 0.043 0.000 1.374 112 H HN -0.107 nan 8.280 nan 0.000 0.545 113 R N 0.368 120.797 120.500 -0.118 0.000 2.115 113 R HA -0.082 4.259 4.340 0.001 0.000 0.230 113 R C 0.214 176.358 176.300 -0.260 0.000 1.111 113 R CA 0.956 56.871 56.100 -0.307 0.000 0.976 113 R CB -0.260 29.721 30.300 -0.532 0.000 0.870 113 R HN 0.528 nan 8.270 nan 0.000 0.445 114 N N -0.564 118.059 118.700 -0.128 0.000 2.727 114 N HA -0.281 4.460 4.740 0.001 0.000 0.249 114 N C -0.766 174.714 175.510 -0.050 0.000 1.048 114 N CA 0.922 53.928 53.050 -0.073 0.000 0.714 114 N CB -1.968 36.442 38.487 -0.128 0.000 0.959 114 N HN 0.385 nan 8.380 nan 0.000 0.544 115 Y N 0.294 120.512 120.300 -0.137 0.000 2.342 115 Y HA 0.513 5.063 4.550 0.001 0.000 0.334 115 Y C 0.323 176.208 175.900 -0.026 0.000 1.067 115 Y CA -0.219 57.788 58.100 -0.156 0.000 1.128 115 Y CB 1.569 39.855 38.460 -0.291 0.000 1.200 115 Y HN 0.079 nan 8.280 nan 0.000 0.464 116 T N 5.282 119.505 114.554 -0.552 0.000 2.982 116 T HA 0.196 4.547 4.350 0.001 0.000 0.321 116 T C -0.381 174.002 174.700 -0.528 0.000 1.229 116 T CA -0.455 61.513 62.100 -0.220 0.000 1.044 116 T CB 0.946 69.869 68.868 0.091 0.000 1.184 116 T HN 0.964 nan 8.240 nan 0.000 0.477 117 c N 4.273 122.833 118.600 -0.067 0.000 2.568 117 c HA 0.481 5.052 4.570 0.001 0.000 0.284 117 c C 0.471 174.499 174.090 -0.104 0.000 1.338 117 c CA 0.344 56.623 56.329 -0.084 0.000 1.724 117 c CB -0.791 41.833 42.510 0.191 0.000 2.131 117 c HN 0.837 nan 8.230 nan 0.000 0.513 118 Y N 0.201 120.626 120.300 0.207 0.000 3.042 118 Y HA 0.379 4.930 4.550 0.001 0.000 0.339 118 Y C 1.436 177.430 175.900 0.157 0.000 1.299 118 Y CA -0.235 57.975 58.100 0.184 0.000 1.059 118 Y CB 0.012 38.611 38.460 0.230 0.000 1.361 118 Y HN -0.048 nan 8.280 nan 0.000 0.755 119 Q N 0.962 120.956 119.800 0.324 0.000 2.431 119 Q HA -0.049 4.291 4.340 0.001 0.000 0.210 119 Q C 1.405 177.509 176.000 0.172 0.000 0.958 119 Q CA 0.232 56.149 55.803 0.191 0.000 0.957 119 Q CB -0.042 28.785 28.738 0.149 0.000 1.007 119 Q HN 0.485 nan 8.270 nan 0.000 0.511 120 E N 0.200 120.529 120.200 0.216 0.000 2.204 120 E HA -0.071 4.280 4.350 0.001 0.000 0.194 120 E C 0.945 177.662 176.600 0.194 0.000 0.989 120 E CA 1.075 57.572 56.400 0.163 0.000 0.824 120 E CB -0.350 29.414 29.700 0.107 0.000 0.756 120 E HN 0.173 nan 8.360 nan 0.000 0.477 121 G N 0.367 109.326 108.800 0.266 0.000 2.782 121 G HA2 -0.299 3.662 3.960 0.001 0.000 0.228 121 G HA3 -0.299 3.662 3.960 0.001 0.000 0.228 121 G C 0.633 175.766 174.900 0.388 0.000 1.372 121 G CA 0.250 45.504 45.100 0.258 0.000 0.862 121 G HN 0.176 nan 8.290 nan 0.000 0.547 122 S N -0.053 115.834 115.700 0.311 0.000 2.359 122 S HA -0.181 4.290 4.470 0.001 0.000 0.224 122 S C 2.887 177.697 174.600 0.349 0.000 1.035 122 S CA 2.838 61.255 58.200 0.361 0.000 1.018 122 S CB -0.536 62.812 63.200 0.246 0.000 0.876 122 S HN 1.920 nan 8.310 nan 0.000 0.448 123 S N 1.496 117.335 115.700 0.231 0.000 2.402 123 S HA -0.014 4.457 4.470 0.001 0.000 0.229 123 S C 2.019 176.702 174.600 0.138 0.000 1.021 123 S CA 1.140 59.439 58.200 0.166 0.000 0.974 123 S CB -0.922 62.346 63.200 0.112 0.000 0.800 123 S HN 0.514 nan 8.310 nan 0.000 0.484 124 G N -0.358 108.528 108.800 0.144 0.000 2.471 124 G HA2 -0.081 3.880 3.960 0.001 0.000 0.219 124 G HA3 -0.081 3.880 3.960 0.001 0.000 0.219 124 G C 0.943 175.775 174.900 -0.114 0.000 1.125 124 G CA 0.352 45.456 45.100 0.007 0.000 0.775 124 G HN 0.660 nan 8.290 nan 0.000 0.548 125 W N -0.288 121.130 121.300 0.197 0.000 2.863 125 W HA 0.237 4.898 4.660 0.001 0.000 0.258 125 W C 2.268 178.828 176.519 0.068 0.000 1.298 125 W CA -0.253 57.214 57.345 0.204 0.000 1.451 125 W CB 0.189 29.894 29.460 0.408 0.000 1.107 125 W HN -0.028 nan 8.180 nan 0.000 0.641 126 V N -0.687 119.366 119.914 0.232 0.000 2.453 126 V HA -0.258 3.863 4.120 0.001 0.000 0.247 126 V C 2.182 178.277 176.094 0.002 0.000 1.048 126 V CA 2.083 64.443 62.300 0.101 0.000 1.049 126 V CB -0.858 31.034 31.823 0.115 0.000 0.672 126 V HN 0.026 nan 8.190 nan 0.000 0.457 127 S N 0.576 116.275 115.700 -0.002 0.000 2.348 127 S HA -0.197 4.274 4.470 0.001 0.000 0.221 127 S C 1.914 176.490 174.600 -0.041 0.000 1.033 127 S CA 1.683 59.864 58.200 -0.032 0.000 1.010 127 S CB -0.450 62.722 63.200 -0.046 0.000 0.891 127 S HN 0.612 nan 8.310 nan 0.000 0.442 128 N N 1.329 119.982 118.700 -0.079 0.000 2.104 128 N HA -0.107 4.634 4.740 0.001 0.000 0.190 128 N C 1.607 177.120 175.510 0.006 0.000 1.024 128 N CA 1.020 54.093 53.050 0.038 0.000 0.853 128 N CB -0.344 38.057 38.487 -0.144 0.000 1.008 128 N HN 0.410 nan 8.380 nan 0.000 0.424 129 K N 0.862 121.049 120.400 -0.356 0.000 2.026 129 K HA -0.064 4.257 4.320 0.001 0.000 0.208 129 K C 1.808 178.257 176.600 -0.252 0.000 1.048 129 K CA 0.892 56.681 56.287 -0.830 0.000 0.929 129 K CB -0.033 32.026 32.500 -0.735 0.000 0.713 129 K HN -0.077 nan 8.250 nan 0.000 0.439 130 V N 0.739 120.575 119.914 -0.130 0.000 2.287 130 V HA -0.217 3.904 4.120 0.001 0.000 0.248 130 V C 2.437 178.478 176.094 -0.088 0.000 1.053 130 V CA 2.222 64.478 62.300 -0.074 0.000 1.027 130 V CB -1.004 30.789 31.823 -0.049 0.000 0.646 130 V HN 0.619 nan 8.190 nan 0.000 0.447 131 G N -0.917 107.859 108.800 -0.040 0.000 2.440 131 G HA2 -0.332 3.629 3.960 0.001 0.000 0.218 131 G HA3 -0.332 3.629 3.960 0.001 0.000 0.218 131 G C 1.550 176.318 174.900 -0.221 0.000 1.154 131 G CA 1.129 46.238 45.100 0.016 0.000 0.767 131 G HN 0.511 nan 8.290 nan 0.000 0.552 132 F N 0.450 119.941 119.950 -0.766 0.000 2.075 132 F HA -0.033 4.495 4.527 0.001 0.000 0.297 132 F C 2.494 177.799 175.800 -0.825 0.000 1.113 132 F CA 1.309 58.544 58.000 -1.276 0.000 1.218 132 F CB -0.297 38.022 39.000 -1.134 0.000 0.984 132 F HN 0.156 nan 8.300 nan 0.000 0.472 133 Y N 0.431 120.309 120.300 -0.703 0.000 2.293 133 Y HA -0.167 4.383 4.550 0.001 0.000 0.291 133 Y C 2.852 178.091 175.900 -1.101 0.000 1.137 133 Y CA 1.555 59.000 58.100 -1.092 0.000 1.202 133 Y CB -1.092 36.871 38.460 -0.828 0.000 0.990 133 Y HN 0.070 nan 8.280 nan 0.000 0.537 134 S N -0.197 115.232 115.700 -0.453 0.000 2.365 134 S HA -0.250 4.221 4.470 0.001 0.000 0.225 134 S C 2.049 176.391 174.600 -0.430 0.000 1.039 134 S CA 1.809 59.847 58.200 -0.270 0.000 1.033 134 S CB -0.259 62.863 63.200 -0.130 0.000 0.887 134 S HN 0.231 nan 8.310 nan 0.000 0.447 135 K N 1.223 121.333 120.400 -0.484 0.000 2.031 135 K HA 0.084 4.405 4.320 0.001 0.000 0.205 135 K C 1.929 178.198 176.600 -0.551 0.000 1.049 135 K CA 0.681 56.707 56.287 -0.434 0.000 0.939 135 K CB -0.806 31.524 32.500 -0.284 0.000 0.717 135 K HN 0.222 nan 8.250 nan 0.000 0.438 136 L N 0.283 120.975 121.223 -0.885 0.000 1.990 136 L HA -0.212 4.129 4.340 0.001 0.000 0.213 136 L C 1.815 178.357 176.870 -0.546 0.000 1.072 136 L CA 1.947 56.234 54.840 -0.922 0.000 0.755 136 L CB -1.042 40.122 42.059 -1.491 0.000 0.889 136 L HN 0.231 nan 8.230 nan 0.000 0.432 137 Y N 0.173 120.170 120.300 -0.504 0.000 2.097 137 Y HA -0.211 4.340 4.550 0.001 0.000 0.282 137 Y C 3.120 178.914 175.900 -0.177 0.000 1.152 137 Y CA 1.374 59.297 58.100 -0.295 0.000 1.136 137 Y CB -1.711 36.717 38.460 -0.054 0.000 0.975 137 Y HN 0.507 nan 8.280 nan 0.000 0.498 138 S N -0.467 115.077 115.700 -0.261 0.000 2.383 138 S HA -0.202 4.269 4.470 0.001 0.000 0.227 138 S C 2.034 176.533 174.600 -0.169 0.000 1.026 138 S CA 1.278 59.267 58.200 -0.352 0.000 0.981 138 S CB -0.704 61.994 63.200 -0.838 0.000 0.818 138 S HN 0.415 nan 8.310 nan 0.000 0.472 139 M N 1.768 121.254 119.600 -0.191 0.000 2.080 139 M HA -0.080 4.400 4.480 0.001 0.000 0.260 139 M C 2.791 179.056 176.300 -0.059 0.000 1.068 139 M CA 1.795 57.022 55.300 -0.122 0.000 1.109 139 M CB -0.907 31.603 32.600 -0.150 0.000 1.342 139 M HN 0.574 nan 8.290 nan 0.000 0.405 140 A N 0.294 123.089 122.820 -0.042 0.000 1.948 140 A HA -0.201 4.119 4.320 0.001 0.000 0.220 140 A C 2.220 179.861 177.584 0.094 0.000 1.177 140 A CA 2.263 54.339 52.037 0.065 0.000 0.636 140 A CB -1.031 18.084 19.000 0.190 0.000 0.815 140 A HN 0.630 nan 8.150 nan 0.000 0.449 141 S N -0.522 115.224 115.700 0.077 0.000 2.507 141 S HA -0.088 4.383 4.470 0.001 0.000 0.235 141 S C 1.375 175.984 174.600 0.014 0.000 0.988 141 S CA 1.723 59.962 58.200 0.064 0.000 0.944 141 S CB -0.836 62.415 63.200 0.085 0.000 0.762 141 S HN 0.842 nan 8.310 nan 0.000 0.526 142 T N -1.797 112.763 114.554 0.010 0.000 3.182 142 T HA 0.505 4.855 4.350 0.001 0.000 0.277 142 T C 0.183 174.894 174.700 0.017 0.000 1.013 142 T CA -0.470 61.631 62.100 0.001 0.000 0.900 142 T CB 0.205 69.068 68.868 -0.009 0.000 1.098 142 T HN 0.210 nan 8.240 nan 0.000 0.543 143 S N 0.323 116.042 115.700 0.032 0.000 2.634 143 S HA 0.652 5.122 4.470 0.001 0.000 0.296 143 S C 0.452 175.090 174.600 0.063 0.000 1.104 143 S CA -1.089 57.135 58.200 0.041 0.000 0.920 143 S CB 3.105 66.326 63.200 0.036 0.000 1.111 143 S HN 0.301 nan 8.310 nan 0.000 0.493 144 R N -0.608 119.929 120.500 0.063 0.000 2.243 144 R HA 0.332 4.673 4.340 0.001 0.000 0.193 144 R C -0.409 175.946 176.300 0.091 0.000 0.933 144 R CA 0.469 56.613 56.100 0.072 0.000 1.105 144 R CB 0.013 30.344 30.300 0.052 0.000 1.169 144 R HN 0.672 nan 8.270 nan 0.000 0.599 145 c N 1.819 120.469 118.600 0.083 0.000 2.341 145 c HA 0.592 5.162 4.570 0.001 0.000 0.338 145 c C -0.185 173.983 174.090 0.131 0.000 1.257 145 c CA -0.808 55.585 56.329 0.108 0.000 1.883 145 c CB 0.631 43.184 42.510 0.072 0.000 2.334 145 c HN 0.366 nan 8.230 nan 0.000 0.524 146 I N 3.169 123.866 120.570 0.212 0.000 2.447 146 I HA 0.486 4.657 4.170 0.001 0.000 0.287 146 I C -0.258 176.033 176.117 0.291 0.000 1.023 146 I CA -0.256 61.164 61.300 0.199 0.000 1.083 146 I CB 1.257 39.309 38.000 0.088 0.000 1.245 146 I HN 0.580 nan 8.210 nan 0.000 0.434 147 K N 6.847 127.415 120.400 0.279 0.000 2.565 147 K HA 0.397 4.717 4.320 0.001 0.000 0.249 147 K C -1.567 175.166 176.600 0.223 0.000 0.958 147 K CA -0.794 55.645 56.287 0.253 0.000 0.806 147 K CB 2.273 34.856 32.500 0.139 0.000 1.194 147 K HN 0.510 nan 8.250 nan 0.000 0.434 148 L N 6.897 128.227 121.223 0.178 0.000 2.462 148 L HA 0.313 4.654 4.340 0.001 0.000 0.272 148 L C -0.470 176.346 176.870 -0.090 0.000 1.166 148 L CA 0.351 55.100 54.840 -0.153 0.000 0.880 148 L CB 0.262 42.209 42.059 -0.187 0.000 1.142 148 L HN 0.589 nan 8.230 nan 0.000 0.473 149 I N 1.645 122.149 120.570 -0.110 0.000 2.785 149 I HA 0.573 4.744 4.170 0.001 0.000 0.302 149 I C -0.979 175.093 176.117 -0.075 0.000 1.069 149 I CA -0.975 60.295 61.300 -0.049 0.000 1.045 149 I CB 2.035 40.048 38.000 0.023 0.000 1.236 149 I HN 0.425 nan 8.210 nan 0.000 0.429 150 N N 4.750 123.419 118.700 -0.050 0.000 2.434 150 N HA 0.404 5.144 4.740 0.001 0.000 0.272 150 N C -0.788 174.703 175.510 -0.031 0.000 1.040 150 N CA -0.406 52.614 53.050 -0.050 0.000 0.956 150 N CB 1.665 40.131 38.487 -0.035 0.000 1.108 150 N HN 0.421 nan 8.380 nan 0.000 0.481 151 L N 1.857 123.055 121.223 -0.042 0.000 2.395 151 L HA 0.168 4.508 4.340 0.001 0.000 0.269 151 L C 0.807 177.681 176.870 0.005 0.000 1.133 151 L CA -0.103 54.724 54.840 -0.022 0.000 0.812 151 L CB 0.198 42.229 42.059 -0.047 0.000 1.125 151 L HN 0.366 nan 8.230 nan 0.000 0.452 152 D N 4.243 124.654 120.400 0.018 0.000 2.455 152 D HA 0.078 4.719 4.640 0.001 0.000 0.241 152 D C -1.937 174.383 176.300 0.034 0.000 1.138 152 D CA -0.551 53.462 54.000 0.022 0.000 0.877 152 D CB 0.422 41.234 40.800 0.019 0.000 1.187 152 D HN 0.324 nan 8.370 nan 0.000 0.451 153 P HA 0.083 nan 4.420 nan 0.000 0.267 153 P C -2.270 175.008 177.300 -0.037 0.000 1.200 153 P CA -0.836 62.264 63.100 -0.001 0.000 0.772 153 P CB -0.283 31.404 31.700 -0.022 0.000 0.855 154 P HA 0.036 nan 4.420 nan 0.000 0.274 154 P C -0.226 177.041 177.300 -0.056 0.000 1.260 154 P CA -0.078 62.973 63.100 -0.081 0.000 0.793 154 P CB -0.153 31.409 31.700 -0.229 0.000 1.048 155 T N -1.342 113.208 114.554 -0.007 0.000 2.908 155 T HA -0.006 4.345 4.350 0.001 0.000 0.301 155 T C 0.686 175.412 174.700 0.044 0.000 1.019 155 T CA -0.552 61.552 62.100 0.007 0.000 1.152 155 T CB -0.481 68.394 68.868 0.011 0.000 0.966 155 T HN 0.461 nan 8.240 nan 0.000 0.540 156 N N 2.456 121.158 118.700 0.004 0.000 2.345 156 N HA 0.164 4.904 4.740 0.001 0.000 0.243 156 N C -0.612 174.953 175.510 0.092 0.000 1.246 156 N CA -0.037 52.991 53.050 -0.037 0.000 0.863 156 N CB 0.171 38.630 38.487 -0.047 0.000 1.096 156 N HN 0.702 nan 8.380 nan 0.000 0.446 157 F N -0.948 118.967 119.950 -0.058 0.000 2.645 157 F HA 0.551 5.079 4.527 0.001 0.000 0.310 157 F C -0.637 175.239 175.800 0.127 0.000 1.102 157 F CA -0.966 57.035 58.000 0.002 0.000 0.952 157 F CB 1.078 40.069 39.000 -0.014 0.000 1.326 157 F HN 0.363 nan 8.300 nan 0.000 0.456 158 T N -1.637 113.150 114.554 0.388 0.000 2.888 158 T HA 0.452 4.803 4.350 0.001 0.000 0.288 158 T C -0.668 174.331 174.700 0.498 0.000 1.063 158 T CA -1.071 61.250 62.100 0.369 0.000 1.010 158 T CB 1.327 70.306 68.868 0.185 0.000 1.214 158 T HN 0.916 nan 8.240 nan 0.000 0.533 159 N N 1.318 120.202 118.700 0.307 0.000 2.641 159 N HA -0.154 4.587 4.740 0.001 0.000 0.267 159 N C -1.117 174.612 175.510 0.364 0.000 1.087 159 N CA 1.151 54.341 53.050 0.233 0.000 0.731 159 N CB -1.466 37.138 38.487 0.195 0.000 0.886 159 N HN 0.921 nan 8.380 nan 0.000 0.547 160 Y N -1.928 118.443 120.300 0.118 0.000 2.592 160 Y HA 0.669 5.219 4.550 0.001 0.000 0.334 160 Y C -0.645 175.257 175.900 0.003 0.000 1.136 160 Y CA -1.479 56.650 58.100 0.048 0.000 1.042 160 Y CB 1.115 39.609 38.460 0.057 0.000 1.325 160 Y HN 0.224 nan 8.280 nan 0.000 0.457 161 R N 1.618 122.120 120.500 0.004 0.000 2.750 161 R HA 0.598 4.939 4.340 0.001 0.000 0.281 161 R C -1.297 175.082 176.300 0.132 0.000 0.972 161 R CA -0.990 55.089 56.100 -0.034 0.000 0.912 161 R CB 1.333 31.620 30.300 -0.022 0.000 1.187 161 R HN 0.630 nan 8.270 nan 0.000 0.464 162 N N 0.486 119.264 118.700 0.131 0.000 2.416 162 N HA 0.105 4.846 4.740 0.001 0.000 0.246 162 N C 0.043 175.636 175.510 0.139 0.000 1.260 162 N CA 0.535 53.681 53.050 0.159 0.000 0.897 162 N CB 0.755 39.322 38.487 0.132 0.000 1.110 162 N HN 0.788 nan 8.380 nan 0.000 0.439 163 G N -0.628 108.260 108.800 0.146 0.000 2.503 163 G HA2 0.449 4.410 3.960 0.001 0.000 0.257 163 G HA3 0.449 4.410 3.960 0.001 0.000 0.257 163 G C -0.306 174.712 174.900 0.196 0.000 1.214 163 G CA -0.268 44.946 45.100 0.191 0.000 0.839 163 G HN 0.571 nan 8.290 nan 0.000 0.559 164 T N -2.131 112.571 114.554 0.246 0.000 2.906 164 T HA 0.520 4.871 4.350 0.001 0.000 0.295 164 T C -0.129 174.694 174.700 0.205 0.000 1.075 164 T CA -0.806 61.411 62.100 0.195 0.000 1.005 164 T CB 1.189 70.142 68.868 0.143 0.000 1.136 164 T HN 0.592 nan 8.240 nan 0.000 0.498 165 c N 1.161 119.780 118.600 0.032 0.000 2.347 165 c HA 0.642 5.213 4.570 0.001 0.000 0.366 165 c C 2.176 176.053 174.090 -0.355 0.000 1.241 165 c CA -0.179 55.992 56.329 -0.263 0.000 2.360 165 c CB 0.785 43.179 42.510 -0.194 0.000 2.290 165 c HN 0.897 nan 8.230 nan 0.000 0.587 166 V N -0.936 118.617 119.914 -0.601 0.000 3.604 166 V HA 0.337 4.458 4.120 0.001 0.000 0.277 166 V C 1.013 176.968 176.094 -0.231 0.000 1.399 166 V CA 0.576 62.685 62.300 -0.318 0.000 1.034 166 V CB -1.192 30.481 31.823 -0.249 0.000 0.824 166 V HN 0.965 nan 8.190 nan 0.000 0.439 167 G N 1.623 110.254 108.800 -0.281 0.000 2.414 167 G HA2 0.176 4.137 3.960 0.001 0.000 0.236 167 G HA3 0.176 4.137 3.960 0.001 0.000 0.236 167 G C 0.357 175.142 174.900 -0.192 0.000 1.293 167 G CA 0.675 45.642 45.100 -0.223 0.000 0.869 167 G HN 0.723 nan 8.290 nan 0.000 0.556 168 N N 0.074 118.684 118.700 -0.150 0.000 2.650 168 N HA -0.129 4.611 4.740 0.001 0.000 0.272 168 N C 1.420 176.872 175.510 -0.096 0.000 1.058 168 N CA 2.095 55.074 53.050 -0.119 0.000 0.765 168 N CB -1.130 37.276 38.487 -0.134 0.000 0.902 168 N HN 2.055 nan 8.380 nan 0.000 0.551 169 G N 0.123 108.876 108.800 -0.078 0.000 2.180 169 G HA2 -0.046 3.915 3.960 0.001 0.000 0.263 169 G HA3 -0.046 3.915 3.960 0.001 0.000 0.263 169 G C 1.342 176.208 174.900 -0.058 0.000 0.989 169 G CA 1.156 46.221 45.100 -0.058 0.000 0.692 169 G HN 2.008 nan 8.290 nan 0.000 0.526 170 G N -1.924 106.827 108.800 -0.083 0.000 2.142 170 G HA2 0.047 4.008 3.960 0.001 0.000 0.225 170 G HA3 0.047 4.008 3.960 0.001 0.000 0.225 170 G C 1.011 175.875 174.900 -0.060 0.000 1.015 170 G CA 1.544 46.597 45.100 -0.078 0.000 0.716 170 G HN 2.212 nan 8.290 nan 0.000 0.508 171 T N -3.026 111.483 114.554 -0.075 0.000 3.023 171 T HA 0.665 5.016 4.350 0.001 0.000 0.253 171 T C 1.294 175.960 174.700 -0.057 0.000 1.038 171 T CA 1.303 63.369 62.100 -0.057 0.000 0.962 171 T CB 0.661 69.492 68.868 -0.062 0.000 1.018 171 T HN 1.665 nan 8.240 nan 0.000 0.521 172 A N 1.718 124.481 122.820 -0.096 0.000 2.440 172 A HA 0.539 4.860 4.320 0.001 0.000 0.251 172 A C 0.324 177.954 177.584 0.077 0.000 1.089 172 A CA -0.495 51.489 52.037 -0.087 0.000 0.779 172 A CB 0.149 18.948 19.000 -0.335 0.000 1.022 172 A HN 0.337 nan 8.150 nan 0.000 0.492 173 K N 2.889 123.436 120.400 0.245 0.000 2.338 173 K HA 0.224 4.545 4.320 0.001 0.000 0.290 173 K C 0.111 177.057 176.600 0.576 0.000 1.069 173 K CA 0.247 56.755 56.287 0.368 0.000 0.941 173 K CB -0.052 32.675 32.500 0.379 0.000 1.023 173 K HN 0.732 nan 8.250 nan 0.000 0.477 174 M N 6.843 126.650 119.600 0.346 0.000 2.239 174 M HA 0.199 4.680 4.480 0.001 0.000 0.348 174 M C -1.958 174.430 176.300 0.148 0.000 1.239 174 M CA -1.398 54.041 55.300 0.231 0.000 1.114 174 M CB 0.596 33.282 32.600 0.144 0.000 1.641 174 M HN 0.433 nan 8.290 nan 0.000 0.453 175 P HA -0.111 nan 4.420 nan 0.000 0.263 175 P C -0.576 176.515 177.300 -0.349 0.000 1.168 175 P CA 0.461 63.082 63.100 -0.799 0.000 0.759 175 P CB 0.351 31.597 31.700 -0.755 0.000 0.782 176 D N 0.984 121.189 120.400 -0.325 0.000 2.277 176 D HA -0.071 4.570 4.640 0.001 0.000 0.208 176 D C 0.471 176.616 176.300 -0.257 0.000 0.962 176 D CA 1.471 55.362 54.000 -0.180 0.000 0.865 176 D CB 0.079 40.830 40.800 -0.083 0.000 0.939 176 D HN 0.351 nan 8.370 nan 0.000 0.510 177 N N 0.680 119.190 118.700 -0.316 0.000 2.448 177 N HA 0.191 4.932 4.740 0.001 0.000 0.279 177 N C -2.828 172.549 175.510 -0.221 0.000 1.025 177 N CA -1.804 51.063 53.050 -0.304 0.000 0.898 177 N CB 2.362 40.664 38.487 -0.308 0.000 1.303 177 N HN -0.247 nan 8.380 nan 0.000 0.495 178 P HA 0.134 nan 4.420 nan 0.000 0.277 178 P C -1.024 176.062 177.300 -0.357 0.000 1.240 178 P CA -0.341 62.573 63.100 -0.311 0.000 0.798 178 P CB 0.916 32.449 31.700 -0.278 0.000 0.979 179 Q N 1.635 121.083 119.800 -0.587 0.000 2.322 179 Q HA 0.400 4.741 4.340 0.001 0.000 0.256 179 Q C -1.261 174.467 176.000 -0.454 0.000 0.960 179 Q CA -0.443 55.026 55.803 -0.558 0.000 0.934 179 Q CB 0.076 28.299 28.738 -0.858 0.000 1.200 179 Q HN 0.331 nan 8.270 nan 0.000 0.435 180 L N 6.004 127.106 121.223 -0.202 0.000 2.275 180 L HA 0.675 5.016 4.340 0.001 0.000 0.288 180 L C -1.132 175.721 176.870 -0.029 0.000 1.046 180 L CA -0.679 54.082 54.840 -0.132 0.000 0.805 180 L CB 1.347 43.406 42.059 -0.000 0.000 1.193 180 L HN 0.532 nan 8.230 nan 0.000 0.426 181 V N 3.168 123.037 119.914 -0.075 0.000 2.715 181 V HA 0.682 4.803 4.120 0.001 0.000 0.310 181 V C -0.281 175.687 176.094 -0.210 0.000 1.054 181 V CA -0.708 61.551 62.300 -0.068 0.000 0.928 181 V CB 1.710 33.459 31.823 -0.123 0.000 1.007 181 V HN 0.697 nan 8.190 nan 0.000 0.437 182 I N 3.426 123.904 120.570 -0.154 0.000 2.406 182 I HA 0.504 4.675 4.170 0.001 0.000 0.290 182 I C -0.677 175.280 176.117 -0.266 0.000 0.999 182 I CA -0.239 60.907 61.300 -0.257 0.000 1.124 182 I CB 1.506 39.459 38.000 -0.079 0.000 1.289 182 I HN 0.521 nan 8.210 nan 0.000 0.441 183 F N 3.804 123.697 119.950 -0.096 0.000 2.399 183 F HA 0.185 4.713 4.527 0.001 0.000 0.342 183 F C 1.412 177.174 175.800 -0.063 0.000 1.106 183 F CA -0.245 57.745 58.000 -0.017 0.000 1.196 183 F CB 0.538 39.502 39.000 -0.060 0.000 1.163 183 F HN 0.506 nan 8.300 nan 0.000 0.547 184 D N 1.533 122.048 120.400 0.192 0.000 2.106 184 D HA -0.106 4.535 4.640 0.001 0.000 0.191 184 D C 0.652 176.987 176.300 0.059 0.000 0.997 184 D CA 1.661 55.717 54.000 0.094 0.000 0.834 184 D CB -0.094 40.763 40.800 0.095 0.000 0.956 184 D HN 0.480 nan 8.370 nan 0.000 0.448 185 A N -0.460 122.403 122.820 0.072 0.000 2.384 185 A HA 0.544 4.865 4.320 0.001 0.000 0.312 185 A C -0.512 177.076 177.584 0.006 0.000 1.113 185 A CA -0.669 51.389 52.037 0.035 0.000 0.779 185 A CB 1.558 20.581 19.000 0.038 0.000 1.307 185 A HN -0.079 nan 8.150 nan 0.000 0.436 186 V N 1.451 121.365 119.914 -0.000 0.000 2.509 186 V HA 0.366 4.487 4.120 0.001 0.000 0.297 186 V C 0.762 176.819 176.094 -0.061 0.000 1.014 186 V CA 1.122 63.413 62.300 -0.015 0.000 1.127 186 V CB 0.401 32.254 31.823 0.050 0.000 0.925 186 V HN 0.975 nan 8.190 nan 0.000 0.480 187 T N 4.645 119.107 114.554 -0.153 0.000 2.916 187 T HA 0.573 4.924 4.350 0.001 0.000 0.305 187 T C -0.711 173.838 174.700 -0.251 0.000 1.119 187 T CA -1.089 60.874 62.100 -0.229 0.000 1.008 187 T CB 1.464 70.105 68.868 -0.379 0.000 1.129 187 T HN 0.809 nan 8.240 nan 0.000 0.480 188 K N 4.295 124.585 120.400 -0.183 0.000 2.258 188 K HA 0.751 5.072 4.320 0.001 0.000 0.284 188 K C -0.819 175.634 176.600 -0.244 0.000 1.051 188 K CA -0.744 55.438 56.287 -0.175 0.000 0.923 188 K CB 1.133 33.578 32.500 -0.091 0.000 1.046 188 K HN 0.378 nan 8.250 nan 0.000 0.474 189 L N 1.643 122.688 121.223 -0.296 0.000 2.549 189 L HA 0.499 4.839 4.340 0.001 0.000 0.259 189 L C -1.733 174.983 176.870 -0.256 0.000 0.934 189 L CA -0.177 54.475 54.840 -0.314 0.000 0.865 189 L CB 2.225 43.964 42.059 -0.534 0.000 1.352 189 L HN 0.850 nan 8.230 nan 0.000 0.410 190 S N 2.405 117.993 115.700 -0.185 0.000 2.672 190 S HA 0.642 5.113 4.470 0.001 0.000 0.291 190 S C -0.844 173.693 174.600 -0.105 0.000 1.145 190 S CA -0.161 57.952 58.200 -0.146 0.000 1.013 190 S CB 1.384 64.519 63.200 -0.109 0.000 1.017 190 S HN 0.795 nan 8.310 nan 0.000 0.487 191 T N 3.414 117.912 114.554 -0.092 0.000 2.856 191 T HA 0.469 4.820 4.350 0.001 0.000 0.283 191 T C -0.903 173.801 174.700 0.007 0.000 1.008 191 T CA -0.443 61.631 62.100 -0.043 0.000 0.997 191 T CB 1.307 70.137 68.868 -0.062 0.000 0.992 191 T HN 0.649 nan 8.240 nan 0.000 0.454 192 Q N 3.055 122.850 119.800 -0.007 0.000 2.274 192 Q HA 0.497 4.838 4.340 0.001 0.000 0.256 192 Q C -0.826 175.195 176.000 0.035 0.000 0.927 192 Q CA -0.524 55.252 55.803 -0.045 0.000 0.939 192 Q CB 0.686 29.384 28.738 -0.066 0.000 1.201 192 Q HN 0.657 nan 8.270 nan 0.000 0.426 193 F N 0.086 120.023 119.950 -0.022 0.000 2.575 193 F HA 0.830 5.357 4.527 0.001 0.000 0.330 193 F C -1.020 174.778 175.800 -0.003 0.000 1.056 193 F CA -1.238 56.743 58.000 -0.031 0.000 0.964 193 F CB 0.907 39.875 39.000 -0.052 0.000 1.258 193 F HN 0.084 nan 8.300 nan 0.000 0.484 194 V N 3.016 123.052 119.914 0.204 0.000 2.531 194 V HA 0.377 4.498 4.120 0.001 0.000 0.301 194 V C -0.488 175.656 176.094 0.083 0.000 1.034 194 V CA -0.763 61.583 62.300 0.075 0.000 0.865 194 V CB 1.611 33.448 31.823 0.024 0.000 0.995 194 V HN 0.717 nan 8.190 nan 0.000 0.424 195 L N 7.636 128.879 121.223 0.034 0.000 2.272 195 L HA 0.435 4.776 4.340 0.001 0.000 0.284 195 L C -2.164 174.664 176.870 -0.070 0.000 1.045 195 L CA -1.628 53.087 54.840 -0.208 0.000 0.842 195 L CB 1.694 43.499 42.059 -0.423 0.000 1.224 195 L HN 0.403 nan 8.230 nan 0.000 0.430 196 P HA 0.039 nan 4.420 nan 0.000 0.269 196 P C -0.284 177.143 177.300 0.212 0.000 1.215 196 P CA -0.220 62.942 63.100 0.102 0.000 0.780 196 P CB 0.718 32.472 31.700 0.090 0.000 0.898 197 N N -0.674 118.102 118.700 0.127 0.000 2.373 197 N HA -0.007 4.734 4.740 0.001 0.000 0.181 197 N C 0.245 175.798 175.510 0.071 0.000 1.082 197 N CA -0.060 53.056 53.050 0.110 0.000 0.885 197 N CB 0.003 38.529 38.487 0.065 0.000 0.977 197 N HN 0.433 nan 8.380 nan 0.000 0.462 198 S N -1.930 113.812 115.700 0.070 0.000 2.638 198 S HA 0.677 5.148 4.470 0.001 0.000 0.274 198 S C -1.150 173.484 174.600 0.057 0.000 1.157 198 S CA -0.779 57.450 58.200 0.047 0.000 0.826 198 S CB 1.611 64.831 63.200 0.032 0.000 1.139 198 S HN 0.078 nan 8.310 nan 0.000 0.474 199 S N 0.905 116.631 115.700 0.043 0.000 2.609 199 S HA 0.336 4.807 4.470 0.001 0.000 0.250 199 S C -1.242 173.376 174.600 0.030 0.000 1.112 199 S CA -0.380 57.846 58.200 0.042 0.000 1.102 199 S CB -0.037 63.196 63.200 0.054 0.000 1.124 199 S HN 0.831 nan 8.310 nan 0.000 0.460 200 D N 3.372 123.786 120.400 0.024 0.000 2.971 200 D HA -0.185 4.456 4.640 0.001 0.000 0.212 200 D C 1.214 177.524 176.300 0.017 0.000 1.243 200 D CA 2.488 56.499 54.000 0.018 0.000 0.781 200 D CB -0.953 39.856 40.800 0.015 0.000 0.894 200 D HN 1.407 nan 8.370 nan 0.000 0.392 201 G N -0.304 108.506 108.800 0.017 0.000 2.579 201 G HA2 -0.353 3.608 3.960 0.001 0.000 0.222 201 G HA3 -0.353 3.608 3.960 0.001 0.000 0.222 201 G C 0.454 175.364 174.900 0.017 0.000 1.201 201 G CA 0.126 45.235 45.100 0.015 0.000 0.710 201 G HN 0.631 nan 8.290 nan 0.000 0.516 202 V N 2.703 122.630 119.914 0.021 0.000 2.508 202 V HA 0.517 4.638 4.120 0.001 0.000 0.281 202 V C 0.857 176.961 176.094 0.016 0.000 1.041 202 V CA 0.314 62.627 62.300 0.022 0.000 1.016 202 V CB 1.454 33.295 31.823 0.031 0.000 0.984 202 V HN 0.452 nan 8.190 nan 0.000 0.478 203 S N 3.677 119.382 115.700 0.010 0.000 2.528 203 S HA 0.138 4.609 4.470 0.001 0.000 0.277 203 S C 0.107 174.691 174.600 -0.027 0.000 1.297 203 S CA -0.458 57.743 58.200 0.002 0.000 1.052 203 S CB 0.263 63.466 63.200 0.004 0.000 0.917 203 S HN 0.845 nan 8.310 nan 0.000 0.492 204 c N 3.638 122.211 118.600 -0.046 0.000 2.125 204 c HA 0.261 4.832 4.570 0.001 0.000 0.355 204 c C 2.102 176.113 174.090 -0.131 0.000 1.047 204 c CA -0.872 55.351 56.329 -0.177 0.000 1.501 204 c CB -1.510 40.824 42.510 -0.294 0.000 1.783 204 c HN 1.040 nan 8.230 nan 0.000 0.455 205 T N -1.495 113.005 114.554 -0.090 0.000 3.067 205 T HA 0.017 4.367 4.350 0.001 0.000 0.261 205 T C 0.504 175.181 174.700 -0.038 0.000 1.110 205 T CA 0.579 62.657 62.100 -0.036 0.000 1.113 205 T CB 0.113 68.972 68.868 -0.014 0.000 0.917 205 T HN 0.799 nan 8.240 nan 0.000 0.499 206 K N -0.151 120.180 120.400 -0.116 0.000 2.551 206 K HA 0.378 4.699 4.320 0.001 0.000 0.269 206 K C -1.862 174.603 176.600 -0.225 0.000 0.949 206 K CA -0.956 55.286 56.287 -0.074 0.000 0.849 206 K CB 1.397 33.885 32.500 -0.021 0.000 1.411 206 K HN 0.196 nan 8.250 nan 0.000 0.432 207 H N 1.319 120.395 119.070 0.011 0.000 2.538 207 H HA 0.273 4.830 4.556 0.001 0.000 0.353 207 H C -1.023 174.317 175.328 0.020 0.000 1.109 207 H CA -0.992 55.068 56.048 0.020 0.000 1.192 207 H CB 2.248 32.008 29.762 -0.003 0.000 1.555 207 H HN 0.377 nan 8.280 nan 0.000 0.518 208 L N 4.408 125.732 121.223 0.168 0.000 2.278 208 L HA 0.251 4.591 4.340 0.001 0.000 0.287 208 L C -0.926 176.053 176.870 0.181 0.000 1.072 208 L CA -0.345 54.588 54.840 0.154 0.000 0.819 208 L CB 0.115 42.255 42.059 0.135 0.000 1.176 208 L HN 0.304 nan 8.230 nan 0.000 0.435 209 V N 7.554 127.550 119.914 0.137 0.000 2.638 209 V HA 0.540 4.661 4.120 0.001 0.000 0.306 209 V C -2.277 173.883 176.094 0.109 0.000 1.052 209 V CA -1.308 61.039 62.300 0.079 0.000 0.885 209 V CB 1.986 33.813 31.823 0.007 0.000 0.999 209 V HN 0.702 nan 8.190 nan 0.000 0.424 210 P HA 0.308 nan 4.420 nan 0.000 0.280 210 P C -1.177 176.135 177.300 0.020 0.000 1.244 210 P CA -0.182 62.881 63.100 -0.063 0.000 0.784 210 P CB 0.900 32.543 31.700 -0.095 0.000 0.913 211 F N 4.134 123.948 119.950 -0.227 0.000 2.496 211 F HA 0.421 4.949 4.527 0.001 0.000 0.341 211 F C -0.984 174.714 175.800 -0.170 0.000 1.134 211 F CA -0.306 57.579 58.000 -0.192 0.000 0.968 211 F CB 0.700 39.551 39.000 -0.249 0.000 1.205 211 F HN 0.298 nan 8.300 nan 0.000 0.436 212 c N 5.072 123.397 118.600 -0.459 0.000 2.529 212 c HA 0.831 5.402 4.570 0.001 0.000 0.329 212 c C -0.939 172.874 174.090 -0.463 0.000 1.194 212 c CA -0.829 55.175 56.329 -0.542 0.000 1.779 212 c CB 0.849 43.002 42.510 -0.595 0.000 2.322 212 c HN 0.835 nan 8.230 nan 0.000 0.500 213 Y N -1.288 118.609 120.300 -0.672 0.000 2.638 213 Y HA 0.812 5.362 4.550 0.001 0.000 0.335 213 Y C -1.267 174.142 175.900 -0.818 0.000 1.155 213 Y CA -1.629 56.172 58.100 -0.497 0.000 1.046 213 Y CB 0.561 38.693 38.460 -0.547 0.000 1.303 213 Y HN 0.489 nan 8.280 nan 0.000 0.460 214 I N 3.578 123.643 120.570 -0.842 0.000 2.354 214 I HA 0.264 4.434 4.170 0.001 0.000 0.286 214 I C -0.672 175.024 176.117 -0.701 0.000 1.007 214 I CA -0.568 60.161 61.300 -0.952 0.000 1.167 214 I CB 0.887 38.119 38.000 -1.280 0.000 1.320 214 I HN 0.737 nan 8.210 nan 0.000 0.458 215 D N 4.655 124.887 120.400 -0.280 0.000 2.469 215 D HA 0.483 5.124 4.640 0.001 0.000 0.278 215 D C 0.786 177.179 176.300 0.155 0.000 1.231 215 D CA -0.389 53.656 54.000 0.076 0.000 1.075 215 D CB 0.767 41.657 40.800 0.150 0.000 1.121 215 D HN 0.738 nan 8.370 nan 0.000 0.571 216 G N -1.554 107.331 108.800 0.141 0.000 2.392 216 G HA2 0.416 4.376 3.960 0.001 0.000 0.215 216 G HA3 0.416 4.376 3.960 0.001 0.000 0.215 216 G C 0.755 175.665 174.900 0.017 0.000 1.097 216 G CA 0.380 45.484 45.100 0.006 0.000 0.840 216 G HN 1.581 nan 8.290 nan 0.000 0.492 217 G N -1.338 107.504 108.800 0.070 0.000 2.645 217 G HA2 0.106 4.067 3.960 0.001 0.000 0.246 217 G HA3 0.106 4.067 3.960 0.001 0.000 0.246 217 G C 1.309 176.297 174.900 0.147 0.000 1.322 217 G CA 0.900 46.037 45.100 0.061 0.000 0.898 217 G HN 2.419 nan 8.290 nan 0.000 0.573 218 c N -1.744 116.932 118.600 0.127 0.000 2.679 218 c HA 0.600 5.171 4.570 0.001 0.000 0.417 218 c C 0.674 174.943 174.090 0.299 0.000 1.302 218 c CA -0.617 55.824 56.329 0.187 0.000 1.973 218 c CB -0.358 42.229 42.510 0.129 0.000 2.715 218 c HN 1.073 nan 8.230 nan 0.000 0.628 219 F N 2.154 122.204 119.950 0.167 0.000 2.361 219 F HA 0.362 4.890 4.527 0.001 0.000 0.364 219 F C 0.600 176.550 175.800 0.249 0.000 1.120 219 F CA -0.240 57.808 58.000 0.081 0.000 1.102 219 F CB 0.281 39.272 39.000 -0.015 0.000 1.183 219 F HN 0.852 nan 8.300 nan 0.000 0.476 220 E N 6.753 126.890 120.200 -0.106 0.000 2.316 220 E HA 0.308 4.659 4.350 0.001 0.000 0.275 220 E C -1.018 175.617 176.600 0.058 0.000 1.029 220 E CA -0.137 56.270 56.400 0.013 0.000 0.871 220 E CB 0.680 30.365 29.700 -0.025 0.000 1.022 220 E HN 0.684 nan 8.360 nan 0.000 0.418 221 M N 2.510 122.270 119.600 0.266 0.000 2.271 221 M HA 0.150 4.631 4.480 0.001 0.000 0.285 221 M C -0.317 176.116 176.300 0.223 0.000 1.059 221 M CA -0.625 54.846 55.300 0.284 0.000 0.940 221 M CB 2.181 35.038 32.600 0.428 0.000 1.636 221 M HN 0.424 nan 8.290 nan 0.000 0.460 222 S N 2.235 118.028 115.700 0.154 0.000 3.447 222 S HA -0.166 4.305 4.470 0.001 0.000 0.371 222 S C 1.054 175.711 174.600 0.095 0.000 0.951 222 S CA 1.251 59.520 58.200 0.116 0.000 1.269 222 S CB -1.131 62.142 63.200 0.120 0.000 0.919 222 S HN 1.375 nan 8.310 nan 0.000 0.516 223 G N -1.566 107.277 108.800 0.072 0.000 2.155 223 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 223 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 223 G C 0.072 174.987 174.900 0.025 0.000 0.983 223 G CA 0.213 45.339 45.100 0.044 0.000 0.676 223 G HN 1.310 nan 8.290 nan 0.000 0.528 224 V N -0.193 119.735 119.914 0.024 0.000 2.588 224 V HA 0.532 4.652 4.120 0.001 0.000 0.304 224 V C 0.387 176.399 176.094 -0.137 0.000 1.042 224 V CA -0.796 61.452 62.300 -0.087 0.000 0.877 224 V CB 1.919 33.661 31.823 -0.136 0.000 0.996 224 V HN 0.353 nan 8.190 nan 0.000 0.425 225 c N 5.930 124.444 118.600 -0.144 0.000 2.200 225 c HA 0.435 5.006 4.570 0.001 0.000 0.328 225 c C 0.334 174.391 174.090 -0.055 0.000 1.148 225 c CA -0.437 55.871 56.329 -0.036 0.000 1.624 225 c CB -1.486 41.034 42.510 0.017 0.000 2.167 225 c HN 0.822 nan 8.230 nan 0.000 0.484 226 H N 4.821 124.061 119.070 0.283 0.000 2.502 226 H HA 0.272 4.829 4.556 0.001 0.000 0.327 226 H C -2.190 173.341 175.328 0.338 0.000 1.099 226 H CA -1.733 54.511 56.048 0.327 0.000 1.323 226 H CB 1.016 31.032 29.762 0.423 0.000 1.450 226 H HN 0.394 nan 8.280 nan 0.000 0.502 227 P HA -0.043 nan 4.420 nan 0.000 0.263 227 P C -0.537 176.866 177.300 0.171 0.000 1.195 227 P CA 0.453 63.602 63.100 0.083 0.000 0.762 227 P CB -0.117 31.608 31.700 0.041 0.000 0.799 228 F N 4.236 124.053 119.950 -0.222 0.000 2.385 228 F HA 0.655 5.182 4.527 0.001 0.000 0.360 228 F C 0.453 176.007 175.800 -0.410 0.000 1.122 228 F CA 0.456 58.284 58.000 -0.288 0.000 1.090 228 F CB 0.897 39.625 39.000 -0.454 0.000 1.150 228 F HN 0.429 nan 8.300 nan 0.000 0.472 229 G N 4.743 113.332 108.800 -0.352 0.000 2.532 229 G HA2 0.477 4.438 3.960 0.001 0.000 0.297 229 G HA3 0.477 4.438 3.960 0.001 0.000 0.297 229 G C -2.368 172.693 174.900 0.268 0.000 1.545 229 G CA -0.609 44.410 45.100 -0.135 0.000 0.842 229 G HN 0.757 nan 8.290 nan 0.000 0.562 230 Y N -1.296 119.367 120.300 0.605 0.000 2.779 230 Y HA 0.823 5.373 4.550 0.001 0.000 0.340 230 Y C -1.105 175.081 175.900 0.477 0.000 1.252 230 Y CA -2.473 55.824 58.100 0.329 0.000 1.072 230 Y CB 0.699 39.208 38.460 0.081 0.000 1.343 230 Y HN 1.252 nan 8.280 nan 0.000 0.450 231 Y N -1.869 118.700 120.300 0.448 0.000 2.638 231 Y HA 0.783 5.334 4.550 0.001 0.000 0.335 231 Y C -2.001 174.143 175.900 0.407 0.000 1.155 231 Y CA -2.219 56.045 58.100 0.273 0.000 1.046 231 Y CB 0.895 39.238 38.460 -0.195 0.000 1.303 231 Y HN 0.544 nan 8.280 nan 0.000 0.460 232 Y N 1.363 121.908 120.300 0.409 0.000 2.310 232 Y HA 0.558 5.109 4.550 0.001 0.000 0.326 232 Y C -0.018 176.097 175.900 0.359 0.000 1.151 232 Y CA -1.721 56.634 58.100 0.424 0.000 1.195 232 Y CB 1.514 40.304 38.460 0.550 0.000 1.210 232 Y HN 0.749 nan 8.280 nan 0.000 0.483 233 E N 0.130 120.676 120.200 0.578 0.000 2.390 233 E HA 0.739 5.089 4.350 0.001 0.000 0.277 233 E C -1.388 175.465 176.600 0.421 0.000 0.939 233 E CA -1.036 55.670 56.400 0.511 0.000 0.769 233 E CB 2.340 32.337 29.700 0.496 0.000 1.251 233 E HN 0.449 nan 8.360 nan 0.000 0.450 234 S N 0.719 116.643 115.700 0.373 0.000 2.656 234 S HA 0.501 4.972 4.470 0.001 0.000 0.273 234 S C -2.265 172.420 174.600 0.141 0.000 1.168 234 S CA -1.066 57.214 58.200 0.133 0.000 0.817 234 S CB 1.104 64.245 63.200 -0.099 0.000 1.146 234 S HN 0.350 nan 8.310 nan 0.000 0.475 235 P HA -0.052 nan 4.420 nan 0.000 0.216 235 P C 0.997 178.353 177.300 0.093 0.000 1.153 235 P CA 1.846 64.979 63.100 0.054 0.000 0.858 235 P CB -0.094 31.610 31.700 0.008 0.000 0.789 236 S N -2.762 113.010 115.700 0.120 0.000 2.561 236 S HA 0.358 4.829 4.470 0.001 0.000 0.245 236 S C -0.188 174.606 174.600 0.324 0.000 1.001 236 S CA -0.588 57.711 58.200 0.164 0.000 1.002 236 S CB -0.973 62.298 63.200 0.119 0.000 0.805 236 S HN 0.022 nan 8.310 nan 0.000 0.458 237 F N 0.812 120.860 119.950 0.163 0.000 2.654 237 F HA 0.589 5.117 4.527 0.001 0.000 0.314 237 F C -1.907 174.080 175.800 0.312 0.000 1.116 237 F CA -1.073 57.073 58.000 0.244 0.000 1.017 237 F CB 1.268 40.474 39.000 0.344 0.000 1.285 237 F HN 0.197 nan 8.300 nan 0.000 0.448 238 Y N 4.984 124.977 120.300 -0.513 0.000 2.470 238 Y HA 0.583 5.134 4.550 0.001 0.000 0.341 238 Y C -1.810 173.749 175.900 -0.567 0.000 1.021 238 Y CA -0.680 57.219 58.100 -0.334 0.000 1.025 238 Y CB 1.415 39.753 38.460 -0.204 0.000 1.266 238 Y HN 0.762 nan 8.280 nan 0.000 0.448 239 H N 3.367 121.881 119.070 -0.928 0.000 3.083 239 H HA 0.675 5.232 4.556 0.001 0.000 0.339 239 H C -0.948 173.775 175.328 -1.008 0.000 1.020 239 H CA -0.127 55.433 56.048 -0.813 0.000 1.360 239 H CB 1.510 30.899 29.762 -0.621 0.000 1.811 239 H HN 0.964 nan 8.280 nan 0.000 0.493 240 G N 2.629 110.804 108.800 -1.041 0.000 2.725 240 G HA2 0.495 4.456 3.960 0.001 0.000 0.288 240 G HA3 0.495 4.456 3.960 0.001 0.000 0.288 240 G C -2.124 172.650 174.900 -0.209 0.000 1.399 240 G CA -0.775 44.079 45.100 -0.409 0.000 0.859 240 G HN 0.431 nan 8.290 nan 0.000 0.479 241 F N -0.133 119.831 119.950 0.023 0.000 2.601 241 F HA 0.782 5.310 4.527 0.001 0.000 0.309 241 F C -1.954 173.849 175.800 0.005 0.000 1.089 241 F CA -1.337 56.561 58.000 -0.171 0.000 0.940 241 F CB 2.297 40.998 39.000 -0.499 0.000 1.273 241 F HN 0.596 nan 8.300 nan 0.000 0.450 242 Y N 3.184 122.740 120.300 -1.240 0.000 2.482 242 Y HA 0.528 5.079 4.550 0.001 0.000 0.334 242 Y C -1.452 173.782 175.900 -1.110 0.000 1.091 242 Y CA -0.387 57.098 58.100 -1.025 0.000 1.027 242 Y CB 1.985 39.930 38.460 -0.858 0.000 1.306 242 Y HN 0.800 nan 8.280 nan 0.000 0.446 243 T N 4.331 118.227 114.554 -1.098 0.000 2.971 243 T HA 0.316 4.666 4.350 0.001 0.000 0.304 243 T C -1.420 172.952 174.700 -0.548 0.000 1.038 243 T CA -0.507 61.237 62.100 -0.594 0.000 1.007 243 T CB 0.869 69.560 68.868 -0.295 0.000 1.055 243 T HN 0.696 nan 8.240 nan 0.000 0.451 244 N N 2.766 121.311 118.700 -0.259 0.000 2.536 244 N HA 0.344 5.085 4.740 0.001 0.000 0.286 244 N C 0.586 176.085 175.510 -0.019 0.000 1.577 244 N CA -0.018 52.962 53.050 -0.117 0.000 0.883 244 N CB 0.486 38.970 38.487 -0.004 0.000 1.390 244 N HN 0.741 nan 8.380 nan 0.000 0.491 245 G N -0.888 107.898 108.800 -0.023 0.000 2.485 245 G HA2 0.225 4.186 3.960 0.001 0.000 0.260 245 G HA3 0.225 4.186 3.960 0.001 0.000 0.260 245 G C -0.378 174.525 174.900 0.006 0.000 1.459 245 G CA -0.185 44.912 45.100 -0.005 0.000 1.060 245 G HN 0.242 nan 8.290 nan 0.000 0.546 246 T N 0.400 114.953 114.554 -0.001 0.000 2.845 246 T HA 0.555 4.906 4.350 0.001 0.000 0.288 246 T C 0.435 175.124 174.700 -0.018 0.000 0.980 246 T CA -0.027 62.071 62.100 -0.004 0.000 1.071 246 T CB 1.467 70.328 68.868 -0.011 0.000 0.941 246 T HN 0.762 nan 8.240 nan 0.000 0.487 247 A N 2.152 124.961 122.820 -0.017 0.000 2.450 247 A HA 0.645 4.966 4.320 0.001 0.000 0.255 247 A C 0.964 178.484 177.584 -0.106 0.000 1.096 247 A CA 0.183 52.166 52.037 -0.089 0.000 0.778 247 A CB -0.698 18.279 19.000 -0.038 0.000 1.031 247 A HN 1.711 nan 8.150 nan 0.000 0.494 248 G N 0.686 109.393 108.800 -0.155 0.000 3.326 248 G HA2 0.267 4.228 3.960 0.001 0.000 0.681 248 G HA3 0.267 4.228 3.960 0.001 0.000 0.681 248 G C -1.086 173.565 174.900 -0.415 0.000 1.255 248 G CA -0.640 44.301 45.100 -0.265 0.000 0.976 248 G HN 1.288 nan 8.290 nan 0.000 0.563 249 L N 4.490 125.556 121.223 -0.261 0.000 2.278 249 L HA 0.495 4.836 4.340 0.001 0.000 0.287 249 L C 0.493 177.252 176.870 -0.184 0.000 1.072 249 L CA -0.686 54.039 54.840 -0.193 0.000 0.819 249 L CB 0.297 42.316 42.059 -0.067 0.000 1.176 249 L HN 0.621 nan 8.230 nan 0.000 0.435 250 H N 3.208 122.299 119.070 0.035 0.000 2.620 250 H HA 0.340 4.897 4.556 0.001 0.000 0.313 250 H C -0.431 174.924 175.328 0.045 0.000 1.075 250 H CA -0.265 55.788 56.048 0.008 0.000 1.397 250 H CB 1.165 30.929 29.762 0.003 0.000 1.446 250 H HN 0.497 nan 8.280 nan 0.000 0.493 251 S N 3.099 118.846 115.700 0.079 0.000 2.519 251 S HA 0.121 4.592 4.470 0.001 0.000 0.309 251 S C -0.640 173.903 174.600 -0.095 0.000 1.100 251 S CA -0.686 57.533 58.200 0.031 0.000 1.059 251 S CB 1.089 64.265 63.200 -0.040 0.000 1.008 251 S HN 0.514 nan 8.310 nan 0.000 0.478 252 Y N 4.600 124.841 120.300 -0.098 0.000 2.436 252 Y HA 0.512 5.063 4.550 0.001 0.000 0.343 252 Y C -0.537 175.076 175.900 -0.478 0.000 1.008 252 Y CA 0.078 58.049 58.100 -0.215 0.000 1.241 252 Y CB 0.089 38.619 38.460 0.116 0.000 1.153 252 Y HN 0.508 nan 8.280 nan 0.000 0.521 253 I N 6.049 126.055 120.570 -0.941 0.000 2.533 253 I HA 0.301 4.472 4.170 0.001 0.000 0.290 253 I C -1.074 174.394 176.117 -1.082 0.000 1.056 253 I CA -0.690 60.046 61.300 -0.939 0.000 1.057 253 I CB 1.673 39.083 38.000 -0.983 0.000 1.240 253 I HN 0.519 nan 8.210 nan 0.000 0.423 254 c N 3.755 121.966 118.600 -0.649 0.000 2.351 254 c HA 0.449 5.019 4.570 0.001 0.000 0.326 254 c C -0.321 173.537 174.090 -0.386 0.000 1.272 254 c CA -0.721 55.291 56.329 -0.529 0.000 1.650 254 c CB 0.908 43.156 42.510 -0.436 0.000 2.257 254 c HN 0.592 nan 8.230 nan 0.000 0.505 255 D N 1.151 121.397 120.400 -0.257 0.000 2.225 255 D HA 0.349 4.990 4.640 0.001 0.000 0.249 255 D C -0.984 175.040 176.300 -0.461 0.000 1.052 255 D CA 0.043 53.955 54.000 -0.146 0.000 0.909 255 D CB 0.894 41.744 40.800 0.083 0.000 1.186 255 D HN 0.496 nan 8.370 nan 0.000 0.431 256 Y N 0.837 121.163 120.300 0.043 0.000 2.356 256 Y HA 0.353 4.903 4.550 0.001 0.000 0.334 256 Y C 0.133 176.021 175.900 -0.020 0.000 0.958 256 Y CA -0.727 57.394 58.100 0.036 0.000 1.196 256 Y CB 0.934 39.418 38.460 0.040 0.000 1.137 256 Y HN 0.016 nan 8.280 nan 0.000 0.485 257 L N 2.917 124.185 121.223 0.075 0.000 2.322 257 L HA 0.477 4.817 4.340 0.001 0.000 0.279 257 L C 0.085 176.998 176.870 0.071 0.000 1.036 257 L CA -0.878 53.990 54.840 0.047 0.000 0.807 257 L CB 1.734 43.826 42.059 0.055 0.000 1.226 257 L HN 0.567 nan 8.230 nan 0.000 0.433 258 E N 3.453 123.695 120.200 0.070 0.000 2.130 258 E HA 0.446 4.797 4.350 0.001 0.000 0.284 258 E C -1.219 175.400 176.600 0.032 0.000 1.018 258 E CA -0.418 56.013 56.400 0.051 0.000 0.817 258 E CB 0.909 30.631 29.700 0.038 0.000 1.078 258 E HN 0.494 nan 8.360 nan 0.000 0.396 259 M N 3.650 123.235 119.600 -0.025 0.000 2.393 259 M HA 0.363 4.844 4.480 0.001 0.000 0.316 259 M C -0.348 175.970 176.300 0.031 0.000 1.087 259 M CA -0.821 54.376 55.300 -0.172 0.000 0.937 259 M CB 2.280 34.620 32.600 -0.433 0.000 1.668 259 M HN 0.224 nan 8.290 nan 0.000 0.438 260 K N 2.764 123.200 120.400 0.061 0.000 2.219 260 K HA 0.339 4.660 4.320 0.001 0.000 0.258 260 K C -2.274 174.474 176.600 0.245 0.000 1.008 260 K CA -1.334 55.038 56.287 0.141 0.000 0.928 260 K CB 0.217 32.776 32.500 0.098 0.000 0.983 260 K HN 0.310 nan 8.250 nan 0.000 0.484 261 P HA 0.070 nan 4.420 nan 0.000 0.269 261 P C -0.161 177.186 177.300 0.078 0.000 1.209 261 P CA 0.108 63.340 63.100 0.219 0.000 0.776 261 P CB 0.965 32.772 31.700 0.178 0.000 0.876 262 G N 0.324 109.134 108.800 0.016 0.000 2.345 262 G HA2 0.248 4.209 3.960 0.001 0.000 0.285 262 G HA3 0.248 4.209 3.960 0.001 0.000 0.285 262 G C -1.899 172.822 174.900 -0.299 0.000 1.297 262 G CA -0.620 44.360 45.100 -0.200 0.000 0.875 262 G HN 0.383 nan 8.290 nan 0.000 0.506 263 V N 0.909 120.535 119.914 -0.479 0.000 2.384 263 V HA 0.687 4.808 4.120 0.001 0.000 0.287 263 V C -0.936 174.764 176.094 -0.658 0.000 1.020 263 V CA -0.421 61.631 62.300 -0.413 0.000 0.850 263 V CB 0.740 32.411 31.823 -0.254 0.000 0.987 263 V HN 0.604 nan 8.190 nan 0.000 0.436 264 Y N 2.567 122.503 120.300 -0.606 0.000 2.562 264 Y HA 0.547 5.097 4.550 0.001 0.000 0.343 264 Y C 0.340 175.823 175.900 -0.694 0.000 1.025 264 Y CA -1.006 56.646 58.100 -0.747 0.000 1.082 264 Y CB 1.792 39.502 38.460 -1.251 0.000 1.264 264 Y HN 0.474 nan 8.280 nan 0.000 0.478 265 N N 0.869 119.468 118.700 -0.167 0.000 2.399 265 N HA 0.628 5.368 4.740 0.001 0.000 0.295 265 N C -1.225 174.362 175.510 0.129 0.000 1.048 265 N CA -0.587 52.434 53.050 -0.049 0.000 0.886 265 N CB 1.826 40.313 38.487 0.000 0.000 1.185 265 N HN 0.724 nan 8.380 nan 0.000 0.487 266 A N 1.599 124.530 122.820 0.186 0.000 2.249 266 A HA 0.603 4.924 4.320 0.001 0.000 0.314 266 A C -0.308 177.256 177.584 -0.032 0.000 1.290 266 A CA -0.363 51.822 52.037 0.247 0.000 0.893 266 A CB 0.082 19.267 19.000 0.309 0.000 1.165 266 A HN 0.510 nan 8.150 nan 0.000 0.530 267 T N 1.574 115.980 114.554 -0.247 0.000 2.856 267 T HA 0.549 4.899 4.350 0.001 0.000 0.283 267 T C 0.168 174.551 174.700 -0.529 0.000 1.008 267 T CA -0.322 61.473 62.100 -0.507 0.000 0.997 267 T CB 1.605 69.992 68.868 -0.802 0.000 0.992 267 T HN 0.651 nan 8.240 nan 0.000 0.454 268 T N 0.577 114.943 114.554 -0.313 0.000 2.934 268 T HA 0.506 4.857 4.350 0.001 0.000 0.283 268 T C 0.202 174.805 174.700 -0.161 0.000 1.005 268 T CA -0.663 61.375 62.100 -0.104 0.000 1.041 268 T CB 0.292 69.173 68.868 0.022 0.000 1.042 268 T HN 0.496 nan 8.240 nan 0.000 0.505 269 F N 1.469 121.525 119.950 0.176 0.000 2.776 269 F HA 0.373 4.901 4.527 0.001 0.000 0.300 269 F C 1.858 177.752 175.800 0.157 0.000 1.116 269 F CA 0.488 58.624 58.000 0.226 0.000 1.375 269 F CB 0.728 39.969 39.000 0.402 0.000 1.109 269 F HN 0.829 nan 8.300 nan 0.000 0.585 270 G N -0.347 108.595 108.800 0.236 0.000 4.444 270 G HA2 -0.132 3.828 3.960 0.001 0.000 0.158 270 G HA3 -0.132 3.828 3.960 0.001 0.000 0.158 270 G C 0.841 175.766 174.900 0.043 0.000 1.789 270 G CA -0.014 45.157 45.100 0.117 0.000 0.886 270 G HN 0.032 nan 8.290 nan 0.000 0.284 271 K N -0.330 120.087 120.400 0.028 0.000 2.365 271 K HA 0.540 4.861 4.320 0.001 0.000 0.195 271 K C -0.201 176.155 176.600 -0.407 0.000 1.079 271 K CA 0.101 56.213 56.287 -0.291 0.000 0.979 271 K CB 0.145 32.202 32.500 -0.739 0.000 0.929 271 K HN 0.242 nan 8.250 nan 0.000 0.523 272 F N 0.118 120.129 119.950 0.102 0.000 2.556 272 F HA 0.600 5.127 4.527 0.001 0.000 0.327 272 F C -0.635 175.241 175.800 0.127 0.000 1.059 272 F CA -1.132 56.843 58.000 -0.042 0.000 0.953 272 F CB 1.750 40.490 39.000 -0.432 0.000 1.227 272 F HN -0.272 nan 8.300 nan 0.000 0.478 273 L N 2.970 124.214 121.223 0.036 0.000 2.591 273 L HA 0.634 4.975 4.340 0.001 0.000 0.257 273 L C -1.596 174.930 176.870 -0.572 0.000 0.935 273 L CA -0.604 54.088 54.840 -0.248 0.000 0.873 273 L CB 2.035 44.066 42.059 -0.046 0.000 1.397 273 L HN 0.681 nan 8.230 nan 0.000 0.414 274 I N 0.838 120.892 120.570 -0.860 0.000 2.797 274 I HA 0.759 4.930 4.170 0.001 0.000 0.307 274 I C -1.543 174.478 176.117 -0.160 0.000 1.033 274 I CA -0.679 60.279 61.300 -0.569 0.000 1.071 274 I CB 2.159 39.683 38.000 -0.792 0.000 1.255 274 I HN 0.649 nan 8.210 nan 0.000 0.445 275 Y N 1.544 121.696 120.300 -0.246 0.000 2.513 275 Y HA 0.828 5.378 4.550 0.001 0.000 0.340 275 Y C -3.197 172.456 175.900 -0.411 0.000 1.055 275 Y CA -2.689 55.213 58.100 -0.330 0.000 1.020 275 Y CB 1.299 39.623 38.460 -0.227 0.000 1.301 275 Y HN 0.378 nan 8.280 nan 0.000 0.453 276 P HA 0.252 nan 4.420 nan 0.000 0.279 276 P C 0.099 177.187 177.300 -0.354 0.000 1.252 276 P CA -0.237 62.552 63.100 -0.519 0.000 0.811 276 P CB 2.162 33.493 31.700 -0.615 0.000 1.035 277 T N -2.382 112.007 114.554 -0.276 0.000 2.993 277 T HA 0.311 4.662 4.350 0.001 0.000 0.260 277 T C 0.313 174.924 174.700 -0.148 0.000 0.939 277 T CA 0.013 62.019 62.100 -0.158 0.000 0.886 277 T CB 0.180 68.956 68.868 -0.154 0.000 1.209 277 T HN 0.296 nan 8.240 nan 0.000 0.518 278 K N 1.382 121.665 120.400 -0.195 0.000 2.502 278 K HA 0.702 5.023 4.320 0.001 0.000 0.257 278 K C -1.230 175.248 176.600 -0.202 0.000 0.938 278 K CA -0.589 55.581 56.287 -0.195 0.000 0.819 278 K CB 2.569 34.926 32.500 -0.239 0.000 1.333 278 K HN 0.295 nan 8.250 nan 0.000 0.434 279 S N 0.352 115.953 115.700 -0.165 0.000 2.618 279 S HA 0.476 4.946 4.470 0.001 0.000 0.277 279 S C -1.414 173.116 174.600 -0.117 0.000 1.138 279 S CA -0.848 57.301 58.200 -0.085 0.000 0.844 279 S CB 0.579 63.806 63.200 0.045 0.000 1.127 279 S HN 0.487 nan 8.310 nan 0.000 0.474 280 Y N 0.757 121.107 120.300 0.084 0.000 2.425 280 Y HA 0.394 4.944 4.550 0.001 0.000 0.347 280 Y C 0.864 176.782 175.900 0.029 0.000 0.976 280 Y CA -0.528 57.606 58.100 0.057 0.000 1.190 280 Y CB 0.777 39.249 38.460 0.021 0.000 1.136 280 Y HN 0.899 nan 8.280 nan 0.000 0.517 281 c N 7.525 126.213 118.600 0.148 0.000 2.482 281 c HA 0.585 5.156 4.570 0.001 0.000 0.378 281 c C -0.283 173.790 174.090 -0.027 0.000 1.284 281 c CA -0.669 55.629 56.329 -0.051 0.000 1.826 281 c CB -1.686 40.826 42.510 0.003 0.000 2.473 281 c HN 0.824 nan 8.230 nan 0.000 0.562 282 M N 5.791 125.320 119.600 -0.119 0.000 2.530 282 M HA 0.424 4.905 4.480 0.001 0.000 0.307 282 M C -0.751 175.511 176.300 -0.064 0.000 1.161 282 M CA -0.452 54.820 55.300 -0.046 0.000 0.903 282 M CB 2.169 34.752 32.600 -0.029 0.000 1.711 282 M HN 0.772 nan 8.290 nan 0.000 0.451 283 D N 0.416 120.806 120.400 -0.017 0.000 2.549 283 D HA 0.568 5.209 4.640 0.001 0.000 0.270 283 D C -0.814 175.487 176.300 0.002 0.000 1.181 283 D CA -0.429 53.564 54.000 -0.011 0.000 1.070 283 D CB 0.777 41.581 40.800 0.006 0.000 1.154 283 D HN 0.395 nan 8.370 nan 0.000 0.602 284 T N -0.161 114.399 114.554 0.009 0.000 2.841 284 T HA 0.548 4.899 4.350 0.001 0.000 0.283 284 T C -0.294 174.423 174.700 0.028 0.000 1.000 284 T CA -0.796 61.315 62.100 0.017 0.000 0.977 284 T CB 0.899 69.776 68.868 0.015 0.000 0.979 284 T HN 0.487 nan 8.240 nan 0.000 0.446 285 M N 1.865 121.488 119.600 0.037 0.000 2.456 285 M HA 0.619 5.100 4.480 0.001 0.000 0.324 285 M C 0.234 176.573 176.300 0.066 0.000 1.124 285 M CA -0.876 54.456 55.300 0.053 0.000 0.959 285 M CB 1.371 34.009 32.600 0.064 0.000 1.692 285 M HN 0.119 nan 8.290 nan 0.000 0.444 286 N N 0.870 119.618 118.700 0.080 0.000 2.443 286 N HA -0.039 4.701 4.740 0.001 0.000 0.184 286 N C -0.987 174.612 175.510 0.149 0.000 1.037 286 N CA 1.020 54.125 53.050 0.092 0.000 0.896 286 N CB -0.076 38.459 38.487 0.080 0.000 0.959 286 N HN 0.710 nan 8.380 nan 0.000 0.442 287 Y N 0.339 120.643 120.300 0.006 0.000 2.328 287 Y HA 0.250 4.802 4.550 0.002 0.000 0.337 287 Y C -0.320 175.576 175.900 -0.007 0.000 0.966 287 Y CA -0.836 57.265 58.100 0.002 0.000 1.136 287 Y CB 0.999 39.458 38.460 -0.001 0.000 1.170 287 Y HN -0.226 nan 8.280 nan 0.000 0.470 288 T N 6.002 120.347 114.554 -0.349 0.000 2.814 288 T HA 0.341 4.692 4.350 0.001 0.000 0.297 288 T C -0.727 173.699 174.700 -0.457 0.000 0.956 288 T CA -0.236 61.685 62.100 -0.297 0.000 1.123 288 T CB 0.465 69.214 68.868 -0.198 0.000 0.902 288 T HN 0.391 nan 8.240 nan 0.000 0.528 289 V N 7.588 127.346 119.914 -0.260 0.000 2.443 289 V HA 0.348 4.468 4.120 0.001 0.000 0.293 289 V C -2.108 173.880 176.094 -0.177 0.000 1.021 289 V CA -2.115 59.988 62.300 -0.328 0.000 0.848 289 V CB 1.746 33.355 31.823 -0.357 0.000 0.998 289 V HN 0.720 nan 8.190 nan 0.000 0.424 290 P HA 0.149 nan 4.420 nan 0.000 0.268 290 P C -0.116 177.255 177.300 0.118 0.000 1.205 290 P CA 0.231 63.364 63.100 0.056 0.000 0.771 290 P CB 1.162 32.924 31.700 0.103 0.000 0.858 291 V N 1.192 121.190 119.914 0.140 0.000 3.214 291 V HA 0.372 4.493 4.120 0.001 0.000 0.306 291 V C 0.003 176.179 176.094 0.137 0.000 1.078 291 V CA -0.448 61.971 62.300 0.197 0.000 1.077 291 V CB 0.043 32.051 31.823 0.309 0.000 1.121 291 V HN 0.472 nan 8.190 nan 0.000 0.468 292 Q N 1.027 120.951 119.800 0.208 0.000 2.340 292 Q HA 0.792 5.133 4.340 0.001 0.000 0.268 292 Q C -0.754 175.375 176.000 0.214 0.000 1.031 292 Q CA -0.522 55.386 55.803 0.175 0.000 0.804 292 Q CB 2.174 31.108 28.738 0.328 0.000 1.286 292 Q HN 1.190 nan 8.270 nan 0.000 0.448 293 A N 1.963 124.856 122.820 0.121 0.000 2.356 293 A HA 0.706 5.027 4.320 0.001 0.000 0.310 293 A C -0.978 176.823 177.584 0.362 0.000 1.075 293 A CA -0.586 51.585 52.037 0.223 0.000 0.746 293 A CB 1.369 20.325 19.000 -0.073 0.000 1.221 293 A HN 0.478 nan 8.150 nan 0.000 0.443 294 V N 2.719 122.877 119.914 0.407 0.000 2.394 294 V HA 0.281 4.402 4.120 0.001 0.000 0.282 294 V C 0.378 176.750 176.094 0.463 0.000 1.031 294 V CA -0.629 61.855 62.300 0.308 0.000 0.881 294 V CB 1.443 33.303 31.823 0.062 0.000 0.982 294 V HN 1.032 nan 8.190 nan 0.000 0.451 295 Q N 3.374 123.390 119.800 0.361 0.000 2.436 295 Q HA -0.075 4.266 4.340 0.001 0.000 0.326 295 Q C 0.099 176.357 176.000 0.430 0.000 1.079 295 Q CA 0.947 57.010 55.803 0.433 0.000 1.049 295 Q CB 0.399 29.308 28.738 0.286 0.000 1.047 295 Q HN 0.847 nan 8.270 nan 0.000 0.386 296 S N 6.145 122.009 115.700 0.275 0.000 2.577 296 S HA 0.635 5.105 4.470 0.001 0.000 0.294 296 S C -0.490 174.051 174.600 -0.098 0.000 1.161 296 S CA -0.781 57.464 58.200 0.075 0.000 1.143 296 S CB -0.668 62.476 63.200 -0.094 0.000 0.991 296 S HN 0.577 nan 8.310 nan 0.000 0.475 297 I N 0.432 120.946 120.570 -0.092 0.000 3.264 297 I HA 0.777 4.948 4.170 0.001 0.000 0.315 297 I C -0.988 174.898 176.117 -0.385 0.000 1.154 297 I CA -1.725 59.455 61.300 -0.200 0.000 0.962 297 I CB 1.313 39.336 38.000 0.039 0.000 1.265 297 I HN 0.483 nan 8.210 nan 0.000 0.463 298 W N 1.354 122.563 121.300 -0.151 0.000 2.332 298 W HA 0.549 5.210 4.660 0.002 0.000 0.351 298 W C 0.846 177.282 176.519 -0.138 0.000 1.195 298 W CA -0.600 56.579 57.345 -0.277 0.000 1.334 298 W CB 1.311 30.621 29.460 -0.250 0.000 1.206 298 W HN 0.667 nan 8.180 nan 0.000 0.637 299 S N -0.160 115.638 115.700 0.164 0.000 2.580 299 S HA -0.068 4.403 4.470 0.001 0.000 0.261 299 S C 0.607 175.284 174.600 0.129 0.000 1.366 299 S CA -0.161 58.141 58.200 0.170 0.000 0.996 299 S CB 0.585 63.855 63.200 0.117 0.000 0.902 299 S HN 0.651 nan 8.310 nan 0.000 0.566 300 E N 0.602 120.866 120.200 0.107 0.000 2.515 300 E HA -0.082 4.268 4.350 0.001 0.000 0.201 300 E C 0.834 177.461 176.600 0.045 0.000 1.071 300 E CA 0.457 56.906 56.400 0.082 0.000 0.880 300 E CB -0.455 29.288 29.700 0.073 0.000 0.828 300 E HN 0.644 nan 8.360 nan 0.000 0.540 301 N N 0.283 118.992 118.700 0.014 0.000 2.494 301 N HA -0.006 4.735 4.740 0.001 0.000 0.182 301 N C -0.064 175.402 175.510 -0.074 0.000 1.076 301 N CA 0.632 53.663 53.050 -0.031 0.000 0.908 301 N CB 0.325 38.777 38.487 -0.059 0.000 0.967 301 N HN -0.009 nan 8.380 nan 0.000 0.449 302 R N -0.379 120.072 120.500 -0.082 0.000 2.837 302 R HA 0.327 4.668 4.340 0.001 0.000 0.271 302 R C -0.819 175.525 176.300 0.074 0.000 0.993 302 R CA -0.855 55.167 56.100 -0.130 0.000 0.931 302 R CB 1.213 31.094 30.300 -0.698 0.000 1.206 302 R HN -0.038 nan 8.270 nan 0.000 0.474 303 Q N 1.082 120.981 119.800 0.165 0.000 2.288 303 Q HA 0.278 4.619 4.340 0.001 0.000 0.258 303 Q C -0.444 175.738 176.000 0.304 0.000 0.957 303 Q CA 0.291 56.219 55.803 0.209 0.000 0.919 303 Q CB 1.750 30.599 28.738 0.185 0.000 1.185 303 Q HN 0.518 nan 8.270 nan 0.000 0.408 304 S N 1.657 117.499 115.700 0.238 0.000 2.767 304 S HA 0.570 5.041 4.470 0.001 0.000 0.300 304 S C -0.431 174.266 174.600 0.160 0.000 1.123 304 S CA -0.769 57.556 58.200 0.209 0.000 0.992 304 S CB 1.118 64.408 63.200 0.150 0.000 1.138 304 S HN 0.688 nan 8.310 nan 0.000 0.550 305 D N -1.443 119.030 120.400 0.121 0.000 2.559 305 D HA 0.436 5.077 4.640 0.001 0.000 0.250 305 D C -1.117 175.221 176.300 0.063 0.000 1.135 305 D CA -0.570 53.490 54.000 0.099 0.000 0.955 305 D CB 0.739 41.607 40.800 0.113 0.000 1.442 305 D HN 0.269 nan 8.370 nan 0.000 0.471 306 D N -0.930 119.496 120.400 0.043 0.000 2.615 306 D HA 0.368 5.009 4.640 0.001 0.000 0.236 306 D C 1.287 177.553 176.300 -0.056 0.000 1.233 306 D CA -0.082 53.928 54.000 0.016 0.000 0.829 306 D CB 0.176 40.996 40.800 0.034 0.000 1.024 306 D HN 0.470 nan 8.370 nan 0.000 0.490 307 A N 0.466 123.249 122.820 -0.061 0.000 1.883 307 A HA -0.169 4.152 4.320 0.001 0.000 0.217 307 A C 2.002 179.478 177.584 -0.180 0.000 1.186 307 A CA 0.868 52.843 52.037 -0.104 0.000 0.624 307 A CB -0.412 18.527 19.000 -0.102 0.000 0.822 307 A HN 0.367 nan 8.150 nan 0.000 0.444 308 I N 0.204 120.639 120.570 -0.225 0.000 2.151 308 I HA -0.240 3.931 4.170 0.001 0.000 0.243 308 I C 2.669 178.476 176.117 -0.517 0.000 1.080 308 I CA 1.648 62.793 61.300 -0.258 0.000 1.339 308 I CB -2.119 35.811 38.000 -0.117 0.000 1.039 308 I HN 0.355 nan 8.210 nan 0.000 0.409 309 G N -0.064 108.336 108.800 -0.667 0.000 2.422 309 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 309 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 309 G C 1.603 176.179 174.900 -0.540 0.000 1.146 309 G CA 0.294 44.747 45.100 -1.078 0.000 0.769 309 G HN 0.461 nan 8.290 nan 0.000 0.547 310 Q N -0.134 119.498 119.800 -0.280 0.000 2.137 310 Q HA 0.132 4.473 4.340 0.001 0.000 0.198 310 Q C 2.956 178.891 176.000 -0.108 0.000 0.960 310 Q CA 1.017 56.731 55.803 -0.148 0.000 0.847 310 Q CB -0.095 28.592 28.738 -0.085 0.000 0.915 310 Q HN 0.484 nan 8.270 nan 0.000 0.448 311 A N 0.182 122.942 122.820 -0.100 0.000 1.935 311 A HA -0.072 4.249 4.320 0.001 0.000 0.214 311 A C 1.360 179.045 177.584 0.170 0.000 1.178 311 A CA 0.297 52.344 52.037 0.018 0.000 0.640 311 A CB -0.313 18.659 19.000 -0.047 0.000 0.825 311 A HN 0.453 nan 8.150 nan 0.000 0.447 312 c N 2.964 121.587 118.600 0.038 0.000 2.305 312 c HA 0.439 5.009 4.570 0.001 0.000 0.378 312 c C -0.173 173.779 174.090 -0.230 0.000 1.047 312 c CA -0.877 55.425 56.329 -0.046 0.000 1.385 312 c CB -2.048 40.337 42.510 -0.207 0.000 1.825 312 c HN 0.263 nan 8.230 nan 0.000 0.508 313 K N 2.872 123.043 120.400 -0.383 0.000 2.267 313 K HA 0.369 4.690 4.320 0.001 0.000 0.246 313 K C 0.048 176.235 176.600 -0.689 0.000 0.954 313 K CA -0.203 55.818 56.287 -0.443 0.000 0.824 313 K CB 1.843 34.179 32.500 -0.274 0.000 1.167 313 K HN 0.552 nan 8.250 nan 0.000 0.431 314 S N 1.956 117.435 115.700 -0.368 0.000 2.560 314 S HA 0.141 4.612 4.470 0.001 0.000 0.284 314 S C -1.579 172.863 174.600 -0.263 0.000 1.327 314 S CA -0.701 57.333 58.200 -0.277 0.000 1.055 314 S CB 0.206 63.326 63.200 -0.134 0.000 0.868 314 S HN 0.363 nan 8.310 nan 0.000 0.506 315 P HA 0.215 nan 4.420 nan 0.000 0.272 315 P C 0.020 177.295 177.300 -0.042 0.000 1.408 315 P CA -0.071 62.981 63.100 -0.081 0.000 0.996 315 P CB -0.274 31.430 31.700 0.006 0.000 1.481 316 Y N -2.155 118.146 120.300 0.000 0.000 2.510 316 Y HA 0.422 4.972 4.550 0.001 0.000 0.273 316 Y C 0.729 176.630 175.900 0.001 0.000 1.119 316 Y CA -0.987 57.113 58.100 -0.000 0.000 1.286 316 Y CB -0.697 37.765 38.460 0.002 0.000 1.061 316 Y HN -0.070 nan 8.280 nan 0.000 0.542 317 c N 1.634 120.070 118.600 -0.273 0.000 2.686 317 c HA 0.643 5.214 4.570 0.001 0.000 0.318 317 c C -0.681 173.287 174.090 -0.203 0.000 1.160 317 c CA -1.358 54.858 56.329 -0.188 0.000 1.396 317 c CB 0.366 42.738 42.510 -0.231 0.000 1.924 317 c HN 0.341 nan 8.230 nan 0.000 0.471 318 I N 5.642 126.118 120.570 -0.156 0.000 2.306 318 I HA 0.281 4.452 4.170 0.001 0.000 0.288 318 I C -0.491 175.394 176.117 -0.387 0.000 1.036 318 I CA -0.206 60.938 61.300 -0.260 0.000 1.221 318 I CB 0.611 38.452 38.000 -0.265 0.000 1.385 318 I HN 0.508 nan 8.210 nan 0.000 0.472 319 F N 8.039 127.710 119.950 -0.464 0.000 2.424 319 F HA 0.356 4.884 4.527 0.001 0.000 0.356 319 F C -0.821 174.729 175.800 -0.417 0.000 1.110 319 F CA -0.836 56.949 58.000 -0.358 0.000 1.161 319 F CB 0.296 39.190 39.000 -0.177 0.000 1.115 319 F HN 0.224 nan 8.300 nan 0.000 0.507 320 Y N 5.287 125.268 120.300 -0.531 0.000 2.593 320 Y HA 0.254 4.805 4.550 0.001 0.000 0.331 320 Y C 0.533 175.945 175.900 -0.814 0.000 0.986 320 Y CA -0.917 56.810 58.100 -0.622 0.000 1.262 320 Y CB -0.077 38.043 38.460 -0.565 0.000 1.098 320 Y HN 0.523 nan 8.280 nan 0.000 0.506 321 N N 2.440 120.700 118.700 -0.733 0.000 2.424 321 N HA 0.143 4.884 4.740 0.001 0.000 0.257 321 N C -0.635 174.841 175.510 -0.057 0.000 1.250 321 N CA -0.308 52.412 53.050 -0.550 0.000 0.946 321 N CB 0.693 38.998 38.487 -0.303 0.000 1.175 321 N HN 0.441 nan 8.380 nan 0.000 0.477 322 K N 0.288 120.698 120.400 0.016 0.000 2.253 322 K HA 0.133 4.454 4.320 0.001 0.000 0.277 322 K C 0.821 177.440 176.600 0.032 0.000 1.053 322 K CA -0.272 56.048 56.287 0.055 0.000 0.892 322 K CB 0.732 33.286 32.500 0.091 0.000 1.102 322 K HN 0.679 nan 8.250 nan 0.000 0.469 323 T N 0.153 114.703 114.554 -0.007 0.000 2.951 323 T HA -0.099 4.252 4.350 0.001 0.000 0.268 323 T C 0.660 175.354 174.700 -0.009 0.000 1.073 323 T CA 0.688 62.768 62.100 -0.034 0.000 1.134 323 T CB -0.100 68.711 68.868 -0.094 0.000 0.884 323 T HN 0.552 nan 8.240 nan 0.000 0.479 324 K N 0.885 121.285 120.400 0.001 0.000 2.352 324 K HA 0.642 4.963 4.320 0.001 0.000 0.240 324 K C -3.174 173.451 176.600 0.043 0.000 1.017 324 K CA -2.559 53.736 56.287 0.013 0.000 0.851 324 K CB 1.146 33.642 32.500 -0.006 0.000 1.261 324 K HN -0.144 nan 8.250 nan 0.000 0.451 325 P HA -0.081 nan 4.420 nan 0.000 0.271 325 P C -0.923 176.446 177.300 0.115 0.000 1.244 325 P CA -0.080 63.081 63.100 0.102 0.000 0.793 325 P CB 0.170 31.927 31.700 0.094 0.000 0.984 326 Y N 0.742 121.079 120.300 0.062 0.000 2.480 326 Y HA 0.271 4.821 4.550 0.001 0.000 0.341 326 Y C -0.046 175.886 175.900 0.053 0.000 1.031 326 Y CA 0.448 58.586 58.100 0.063 0.000 1.295 326 Y CB -0.180 38.327 38.460 0.077 0.000 1.162 326 Y HN 0.070 nan 8.280 nan 0.000 0.523 327 L N 6.025 127.220 121.223 -0.046 0.000 2.441 327 L HA 0.604 4.945 4.340 0.001 0.000 0.270 327 L C -0.653 176.198 176.870 -0.030 0.000 0.973 327 L CA -0.858 53.994 54.840 0.020 0.000 0.842 327 L CB 1.868 43.926 42.059 -0.002 0.000 1.239 327 L HN 0.677 nan 8.230 nan 0.000 0.406 328 A N 3.747 126.610 122.820 0.072 0.000 2.938 328 A HA 0.642 4.963 4.320 0.001 0.000 0.344 328 A C -2.104 175.517 177.584 0.062 0.000 1.142 328 A CA -1.080 50.999 52.037 0.070 0.000 0.841 328 A CB 0.165 19.271 19.000 0.176 0.000 1.083 328 A HN 0.521 nan 8.150 nan 0.000 0.479 329 P HA -0.006 nan 4.420 nan 0.000 0.225 329 P C 0.735 178.053 177.300 0.030 0.000 1.156 329 P CA 0.960 64.078 63.100 0.029 0.000 0.787 329 P CB 0.387 32.097 31.700 0.016 0.000 0.802 330 N N -1.059 117.660 118.700 0.031 0.000 2.197 330 N HA 0.093 4.834 4.740 0.001 0.000 0.201 330 N C 1.073 176.611 175.510 0.048 0.000 1.148 330 N CA 0.214 53.283 53.050 0.033 0.000 0.883 330 N CB 0.543 39.044 38.487 0.023 0.000 1.012 330 N HN 0.081 nan 8.380 nan 0.000 0.507 331 G N -0.061 108.778 108.800 0.065 0.000 2.616 331 G HA2 0.391 4.352 3.960 0.001 0.000 0.268 331 G HA3 0.391 4.352 3.960 0.001 0.000 0.268 331 G C 1.073 176.023 174.900 0.083 0.000 1.213 331 G CA 0.155 45.312 45.100 0.094 0.000 0.926 331 G HN 0.094 nan 8.290 nan 0.000 0.523 332 A N -0.292 122.577 122.820 0.082 0.000 1.978 332 A HA 0.147 4.468 4.320 0.001 0.000 0.220 332 A C 1.074 178.644 177.584 -0.024 0.000 1.170 332 A CA 2.317 54.355 52.037 0.003 0.000 0.636 332 A CB -0.575 18.362 19.000 -0.104 0.000 0.810 332 A HN 0.913 nan 8.150 nan 0.000 0.448 333 D N -4.456 115.980 120.400 0.060 0.000 2.779 333 D HA 0.213 4.853 4.640 0.001 0.000 0.331 333 D C 0.377 176.758 176.300 0.135 0.000 1.331 333 D CA -0.034 54.009 54.000 0.071 0.000 0.866 333 D CB -0.204 40.622 40.800 0.043 0.000 1.409 333 D HN 0.131 nan 8.370 nan 0.000 0.486 334 E N -0.634 119.628 120.200 0.103 0.000 2.409 334 E HA -0.122 4.228 4.350 0.001 0.000 0.198 334 E C 0.092 176.791 176.600 0.165 0.000 1.024 334 E CA 0.621 57.095 56.400 0.122 0.000 0.861 334 E CB -0.363 29.377 29.700 0.066 0.000 0.788 334 E HN 0.294 nan 8.360 nan 0.000 0.521 335 N N 0.168 118.923 118.700 0.090 0.000 2.204 335 N HA 0.094 4.835 4.740 0.001 0.000 0.219 335 N C -1.041 174.182 175.510 -0.477 0.000 1.151 335 N CA 0.086 53.020 53.050 -0.193 0.000 0.867 335 N CB 0.656 39.056 38.487 -0.146 0.000 1.043 335 N HN 0.242 nan 8.380 nan 0.000 0.516 336 H N -0.979 118.247 119.070 0.259 0.000 3.162 336 H HA 0.470 5.026 4.556 0.001 0.000 0.309 336 H C 0.205 175.689 175.328 0.260 0.000 1.156 336 H CA -0.331 55.870 56.048 0.254 0.000 1.586 336 H CB 1.062 30.891 29.762 0.111 0.000 1.740 336 H HN 0.109 nan 8.280 nan 0.000 0.525 337 G N 2.521 111.552 108.800 0.386 0.000 2.321 337 G HA2 -0.186 3.775 3.960 0.001 0.000 0.177 337 G HA3 -0.186 3.775 3.960 0.001 0.000 0.177 337 G C -0.677 174.228 174.900 0.007 0.000 1.072 337 G CA -0.755 44.452 45.100 0.178 0.000 0.768 337 G HN 0.623 nan 8.290 nan 0.000 0.481 338 D N 0.187 120.444 120.400 -0.238 0.000 2.443 338 D HA 0.300 4.941 4.640 0.001 0.000 0.239 338 D C 1.616 177.755 176.300 -0.269 0.000 1.136 338 D CA -0.019 53.625 54.000 -0.594 0.000 0.879 338 D CB 0.815 40.801 40.800 -1.357 0.000 1.195 338 D HN 0.206 nan 8.370 nan 0.000 0.443 339 E N 2.618 122.695 120.200 -0.206 0.000 2.031 339 E HA -0.198 4.152 4.350 0.001 0.000 0.193 339 E C 1.451 177.985 176.600 -0.110 0.000 0.994 339 E CA 0.870 57.201 56.400 -0.115 0.000 0.800 339 E CB -0.046 29.605 29.700 -0.081 0.000 0.752 339 E HN 0.707 nan 8.360 nan 0.000 0.447 340 E N 0.651 120.773 120.200 -0.130 0.000 2.072 340 E HA -0.128 4.223 4.350 0.001 0.000 0.191 340 E C 2.220 178.759 176.600 -0.102 0.000 0.985 340 E CA 0.828 57.172 56.400 -0.093 0.000 0.801 340 E CB 0.257 29.913 29.700 -0.073 0.000 0.750 340 E HN -0.014 nan 8.360 nan 0.000 0.452 341 V N 1.003 120.828 119.914 -0.149 0.000 2.358 341 V HA -0.218 3.903 4.120 0.001 0.000 0.246 341 V C 2.421 178.421 176.094 -0.157 0.000 1.047 341 V CA 1.655 63.843 62.300 -0.185 0.000 1.035 341 V CB -0.469 31.220 31.823 -0.224 0.000 0.658 341 V HN 0.236 nan 8.190 nan 0.000 0.452 342 R N -0.421 120.012 120.500 -0.112 0.000 2.091 342 R HA -0.257 4.084 4.340 0.001 0.000 0.238 342 R C 2.443 178.719 176.300 -0.040 0.000 1.136 342 R CA 2.074 58.136 56.100 -0.065 0.000 0.959 342 R CB -0.341 29.933 30.300 -0.043 0.000 0.856 342 R HN 0.576 nan 8.270 nan 0.000 0.437 343 Q N 0.289 120.068 119.800 -0.035 0.000 2.084 343 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 343 Q C 2.104 178.140 176.000 0.060 0.000 0.978 343 Q CA 1.640 57.451 55.803 0.013 0.000 0.844 343 Q CB 0.066 28.794 28.738 -0.017 0.000 0.898 343 Q HN 0.344 nan 8.270 nan 0.000 0.426 344 M N -0.713 118.861 119.600 -0.044 0.000 2.117 344 M HA -0.174 4.306 4.480 0.001 0.000 0.262 344 M C 2.068 178.328 176.300 -0.067 0.000 1.065 344 M CA 1.016 56.249 55.300 -0.112 0.000 1.114 344 M CB -0.159 32.291 32.600 -0.250 0.000 1.361 344 M HN 0.304 nan 8.290 nan 0.000 0.408 345 M N 0.099 119.646 119.600 -0.089 0.000 2.279 345 M HA -0.150 4.330 4.480 0.001 0.000 0.264 345 M C 2.008 178.268 176.300 -0.066 0.000 1.062 345 M CA 1.369 56.619 55.300 -0.083 0.000 1.099 345 M CB -1.245 31.314 32.600 -0.068 0.000 1.394 345 M HN 0.266 nan 8.290 nan 0.000 0.426 346 Q N -0.167 119.606 119.800 -0.045 0.000 2.242 346 Q HA -0.148 4.193 4.340 0.001 0.000 0.211 346 Q C 2.094 177.905 176.000 -0.315 0.000 0.992 346 Q CA 1.846 57.563 55.803 -0.143 0.000 0.889 346 Q CB -1.118 27.536 28.738 -0.139 0.000 0.913 346 Q HN 0.666 nan 8.270 nan 0.000 0.422 347 G N 0.353 108.941 108.800 -0.353 0.000 2.479 347 G HA2 -0.183 3.778 3.960 0.001 0.000 0.220 347 G HA3 -0.183 3.778 3.960 0.001 0.000 0.220 347 G C 1.415 176.135 174.900 -0.299 0.000 1.115 347 G CA 0.329 45.205 45.100 -0.372 0.000 0.757 347 G HN 0.319 nan 8.290 nan 0.000 0.560 348 L N -0.193 120.899 121.223 -0.219 0.000 2.478 348 L HA 0.192 4.532 4.340 0.001 0.000 0.223 348 L C 2.350 179.216 176.870 -0.007 0.000 1.140 348 L CA 0.023 54.755 54.840 -0.180 0.000 0.842 348 L CB -0.091 41.859 42.059 -0.182 0.000 0.953 348 L HN 0.191 nan 8.230 nan 0.000 0.452 349 L N -0.189 121.006 121.223 -0.046 0.000 2.552 349 L HA 0.012 4.352 4.340 0.001 0.000 0.227 349 L C 0.522 177.388 176.870 -0.008 0.000 1.146 349 L CA 0.013 54.865 54.840 0.020 0.000 0.858 349 L CB -0.154 41.891 42.059 -0.023 0.000 0.969 349 L HN 0.104 nan 8.230 nan 0.000 0.451 350 V N -4.182 115.652 119.914 -0.132 0.000 2.715 350 V HA 0.395 4.516 4.120 0.001 0.000 0.310 350 V C -0.085 175.815 176.094 -0.323 0.000 1.054 350 V CA -1.091 61.107 62.300 -0.170 0.000 0.928 350 V CB 1.617 33.330 31.823 -0.184 0.000 1.007 350 V HN 0.017 nan 8.190 nan 0.000 0.437 351 N N 2.705 121.300 118.700 -0.175 0.000 2.549 351 N HA 0.196 4.937 4.740 0.001 0.000 0.267 351 N C 0.215 175.610 175.510 -0.191 0.000 1.182 351 N CA 0.245 53.193 53.050 -0.170 0.000 1.019 351 N CB 0.710 39.196 38.487 -0.003 0.000 1.380 351 N HN 0.768 nan 8.380 nan 0.000 0.505 352 S N -0.082 115.434 115.700 -0.307 0.000 2.608 352 S HA 0.122 4.593 4.470 0.001 0.000 0.261 352 S C 1.396 175.919 174.600 -0.128 0.000 1.314 352 S CA -0.386 57.686 58.200 -0.214 0.000 0.992 352 S CB 1.396 64.439 63.200 -0.261 0.000 0.935 352 S HN 0.521 nan 8.310 nan 0.000 0.564 353 S N -0.975 114.666 115.700 -0.098 0.000 2.539 353 S HA 0.179 4.650 4.470 0.001 0.000 0.226 353 S C 0.186 174.748 174.600 -0.064 0.000 1.054 353 S CA -0.241 57.925 58.200 -0.057 0.000 0.910 353 S CB 0.158 63.331 63.200 -0.046 0.000 0.818 353 S HN 0.766 nan 8.310 nan 0.000 0.490 354 c N 1.704 120.241 118.600 -0.104 0.000 2.547 354 c HA 0.844 5.414 4.570 0.001 0.000 0.313 354 c C -0.991 172.968 174.090 -0.219 0.000 1.191 354 c CA -0.405 55.839 56.329 -0.141 0.000 1.474 354 c CB 0.961 43.421 42.510 -0.084 0.000 2.081 354 c HN 0.201 nan 8.230 nan 0.000 0.476 355 V N 5.797 125.478 119.914 -0.388 0.000 2.487 355 V HA 0.833 4.953 4.120 0.001 0.000 0.298 355 V C 0.060 175.977 176.094 -0.294 0.000 1.028 355 V CA 0.177 62.241 62.300 -0.394 0.000 0.860 355 V CB 1.808 33.259 31.823 -0.621 0.000 0.991 355 V HN 1.142 nan 8.190 nan 0.000 0.427 356 S N 5.052 120.705 115.700 -0.078 0.000 2.671 356 S HA 0.636 5.107 4.470 0.001 0.000 0.277 356 S C -2.650 171.994 174.600 0.073 0.000 1.165 356 S CA -1.262 56.932 58.200 -0.011 0.000 0.822 356 S CB 2.163 65.362 63.200 -0.001 0.000 1.150 356 S HN 0.328 nan 8.310 nan 0.000 0.479 357 P HA 0.038 nan 4.420 nan 0.000 0.220 357 P C 0.866 178.279 177.300 0.188 0.000 1.148 357 P CA 1.139 64.247 63.100 0.013 0.000 0.803 357 P CB 0.005 31.720 31.700 0.025 0.000 0.782 358 Q N -1.153 118.760 119.800 0.188 0.000 2.432 358 Q HA 0.320 4.661 4.340 0.001 0.000 0.205 358 Q C 1.122 177.261 176.000 0.231 0.000 0.945 358 Q CA 0.770 56.707 55.803 0.222 0.000 0.924 358 Q CB -0.094 28.720 28.738 0.128 0.000 1.016 358 Q HN 0.207 nan 8.270 nan 0.000 0.503 359 G N -0.638 108.265 108.800 0.172 0.000 2.316 359 G HA2 0.020 3.981 3.960 0.001 0.000 0.349 359 G HA3 0.020 3.981 3.960 0.001 0.000 0.349 359 G C -0.978 173.915 174.900 -0.012 0.000 1.274 359 G CA -0.505 44.613 45.100 0.030 0.000 1.018 359 G HN 0.305 nan 8.290 nan 0.000 0.486 360 S N -1.198 114.468 115.700 -0.055 0.000 2.608 360 S HA 0.896 5.367 4.470 0.001 0.000 0.291 360 S C 0.141 174.710 174.600 -0.052 0.000 1.146 360 S CA 0.679 58.826 58.200 -0.088 0.000 1.043 360 S CB 1.874 64.980 63.200 -0.158 0.000 1.037 360 S HN 2.277 nan 8.310 nan 0.000 0.520 361 T N -1.094 113.417 114.554 -0.072 0.000 2.896 361 T HA 0.756 5.107 4.350 0.001 0.000 0.297 361 T C -3.181 171.475 174.700 -0.074 0.000 1.108 361 T CA -1.966 60.103 62.100 -0.052 0.000 1.004 361 T CB 1.728 70.582 68.868 -0.024 0.000 1.159 361 T HN 0.496 nan 8.240 nan 0.000 0.499 362 P HA 0.340 nan 4.420 nan 0.000 0.293 362 P C -0.310 176.961 177.300 -0.049 0.000 1.304 362 P CA -0.840 62.222 63.100 -0.064 0.000 0.767 362 P CB 0.529 32.195 31.700 -0.057 0.000 1.247 363 L N -0.041 121.154 121.223 -0.046 0.000 2.500 363 L HA 0.395 4.736 4.340 0.001 0.000 0.272 363 L C -0.285 176.555 176.870 -0.049 0.000 1.149 363 L CA 0.612 55.425 54.840 -0.045 0.000 0.897 363 L CB -1.298 40.737 42.059 -0.040 0.000 1.178 363 L HN 0.510 nan 8.230 nan 0.000 0.473 364 A N 4.375 127.161 122.820 -0.056 0.000 2.594 364 A HA 0.484 4.805 4.320 0.001 0.000 0.295 364 A C -0.129 177.386 177.584 -0.115 0.000 1.071 364 A CA -0.612 51.385 52.037 -0.067 0.000 0.685 364 A CB 1.035 20.017 19.000 -0.031 0.000 1.285 364 A HN 0.660 nan 8.150 nan 0.000 0.405 365 L N 0.540 121.643 121.223 -0.201 0.000 2.068 365 L HA 0.241 4.582 4.340 0.001 0.000 0.204 365 L C 0.186 176.764 176.870 -0.486 0.000 1.076 365 L CA 1.903 56.477 54.840 -0.443 0.000 0.753 365 L CB -0.491 41.168 42.059 -0.666 0.000 0.910 365 L HN 0.698 nan 8.230 nan 0.000 0.439 366 Y N -2.200 118.092 120.300 -0.014 0.000 2.587 366 Y HA 0.542 5.093 4.550 0.002 0.000 0.337 366 Y C 0.139 176.096 175.900 0.095 0.000 1.065 366 Y CA -0.901 57.231 58.100 0.054 0.000 1.126 366 Y CB 1.710 40.211 38.460 0.068 0.000 1.279 366 Y HN -0.210 nan 8.280 nan 0.000 0.489 367 S N -0.448 115.482 115.700 0.383 0.000 2.549 367 S HA 0.262 4.732 4.470 0.001 0.000 0.280 367 S C 0.399 175.245 174.600 0.410 0.000 1.109 367 S CA -0.235 58.144 58.200 0.298 0.000 0.905 367 S CB 1.199 64.547 63.200 0.247 0.000 1.081 367 S HN 0.761 nan 8.310 nan 0.000 0.477 368 S N 2.060 117.922 115.700 0.269 0.000 2.489 368 S HA 0.126 4.597 4.470 0.001 0.000 0.228 368 S C 0.494 175.354 174.600 0.434 0.000 0.995 368 S CA 0.390 58.747 58.200 0.261 0.000 0.934 368 S CB -0.441 62.808 63.200 0.082 0.000 0.771 368 S HN 0.857 nan 8.310 nan 0.000 0.522 369 E N -0.268 120.105 120.200 0.288 0.000 2.446 369 E HA 0.517 4.868 4.350 0.001 0.000 0.276 369 E C -1.147 175.290 176.600 -0.271 0.000 0.969 369 E CA -1.211 55.183 56.400 -0.010 0.000 0.800 369 E CB 0.864 30.552 29.700 -0.020 0.000 1.341 369 E HN 0.099 nan 8.360 nan 0.000 0.460 370 M N 2.119 121.293 119.600 -0.710 0.000 2.200 370 M HA 0.261 4.741 4.480 0.001 0.000 0.355 370 M C -0.903 175.129 176.300 -0.446 0.000 1.283 370 M CA -0.266 54.625 55.300 -0.682 0.000 1.124 370 M CB 0.424 32.458 32.600 -0.944 0.000 1.625 370 M HN 0.435 nan 8.290 nan 0.000 0.463 371 I N 7.000 127.374 120.570 -0.326 0.000 2.301 371 I HA 0.134 4.305 4.170 0.001 0.000 0.292 371 I C -0.575 175.391 176.117 -0.250 0.000 1.046 371 I CA -0.293 60.900 61.300 -0.178 0.000 1.282 371 I CB -0.593 37.371 38.000 -0.060 0.000 1.409 371 I HN 0.670 nan 8.210 nan 0.000 0.484 372 Y N 6.105 126.396 120.300 -0.015 0.000 2.534 372 Y HA 0.529 5.080 4.550 0.001 0.000 0.338 372 Y C 0.761 176.658 175.900 -0.006 0.000 1.279 372 Y CA -0.610 57.482 58.100 -0.013 0.000 1.436 372 Y CB 0.915 39.360 38.460 -0.025 0.000 1.573 372 Y HN 0.451 nan 8.280 nan 0.000 0.567 373 I N -0.271 120.422 120.570 0.204 0.000 2.607 373 I HA 0.617 4.787 4.170 0.001 0.000 0.305 373 I C -2.729 173.421 176.117 0.054 0.000 0.995 373 I CA -2.553 58.807 61.300 0.100 0.000 1.148 373 I CB 1.462 39.511 38.000 0.082 0.000 1.323 373 I HN 0.234 nan 8.210 nan 0.000 0.461 374 P HA 0.308 nan 4.420 nan 0.000 0.276 374 P C -1.595 175.740 177.300 0.058 0.000 1.235 374 P CA -0.103 63.019 63.100 0.036 0.000 0.772 374 P CB 0.488 32.191 31.700 0.005 0.000 0.871 375 N N 1.061 119.816 118.700 0.093 0.000 2.708 375 N HA 0.631 5.372 4.740 0.001 0.000 0.257 375 N C -1.581 174.033 175.510 0.174 0.000 1.373 375 N CA -0.921 52.166 53.050 0.061 0.000 0.843 375 N CB 1.277 39.768 38.487 0.007 0.000 1.503 375 N HN 0.439 nan 8.380 nan 0.000 0.504 376 Y N -3.025 117.315 120.300 0.065 0.000 2.670 376 Y HA 0.860 5.410 4.550 0.001 0.000 0.334 376 Y C 0.527 176.478 175.900 0.086 0.000 1.185 376 Y CA -0.471 57.684 58.100 0.092 0.000 1.053 376 Y CB 0.854 39.386 38.460 0.120 0.000 1.298 376 Y HN 1.174 nan 8.280 nan 0.000 0.459 377 G N 0.485 109.463 108.800 0.297 0.000 2.475 377 G HA2 0.036 3.997 3.960 0.001 0.000 0.223 377 G HA3 0.036 3.997 3.960 0.001 0.000 0.223 377 G C -1.034 173.920 174.900 0.090 0.000 1.201 377 G CA -0.378 44.823 45.100 0.168 0.000 0.962 377 G HN 1.160 nan 8.290 nan 0.000 0.586 378 S N -0.651 115.071 115.700 0.037 0.000 2.530 378 S HA 0.591 5.062 4.470 0.001 0.000 0.322 378 S C -0.195 174.403 174.600 -0.004 0.000 1.085 378 S CA -0.084 58.128 58.200 0.019 0.000 1.096 378 S CB 0.209 63.414 63.200 0.007 0.000 0.988 378 S HN 1.051 nan 8.310 nan 0.000 0.466 379 c N 6.243 124.846 118.600 0.004 0.000 2.382 379 c HA 0.596 5.167 4.570 0.001 0.000 0.327 379 c C -2.148 171.949 174.090 0.012 0.000 1.250 379 c CA -1.416 54.912 56.329 -0.001 0.000 1.707 379 c CB 0.745 43.255 42.510 -0.000 0.000 2.272 379 c HN 0.658 nan 8.230 nan 0.000 0.506 380 P HA 0.151 nan 4.420 nan 0.000 0.267 380 P C -0.707 176.657 177.300 0.107 0.000 1.200 380 P CA 0.189 63.312 63.100 0.039 0.000 0.772 380 P CB 0.391 32.124 31.700 0.056 0.000 0.855 381 Q N 0.679 120.583 119.800 0.174 0.000 2.222 381 Q HA 0.243 4.584 4.340 0.001 0.000 0.252 381 Q C -0.515 175.738 176.000 0.421 0.000 0.926 381 Q CA -0.762 55.218 55.803 0.296 0.000 0.899 381 Q CB 1.099 30.098 28.738 0.434 0.000 1.250 381 Q HN 0.491 nan 8.270 nan 0.000 0.441 382 Y N 3.142 123.546 120.300 0.174 0.000 2.834 382 Y HA -0.233 4.318 4.550 0.001 0.000 0.355 382 Y C 0.934 176.922 175.900 0.146 0.000 1.287 382 Y CA -0.484 57.688 58.100 0.119 0.000 1.647 382 Y CB 0.216 38.652 38.460 -0.041 0.000 1.221 382 Y HN 0.809 nan 8.280 nan 0.000 0.519 383 Y N 3.660 124.000 120.300 0.067 0.000 2.173 383 Y HA -0.382 4.168 4.550 0.001 0.000 0.282 383 Y C 1.832 177.548 175.900 -0.307 0.000 1.192 383 Y CA 2.078 60.097 58.100 -0.135 0.000 1.176 383 Y CB -0.485 37.867 38.460 -0.180 0.000 0.969 383 Y HN 0.525 nan 8.280 nan 0.000 0.519 384 K N 0.658 120.037 120.400 -1.701 0.000 2.147 384 K HA -0.086 4.235 4.320 0.001 0.000 0.205 384 K C 1.859 178.044 176.600 -0.692 0.000 1.049 384 K CA 1.452 56.864 56.287 -1.458 0.000 0.936 384 K CB -0.257 31.176 32.500 -1.779 0.000 0.722 384 K HN 0.513 nan 8.250 nan 0.000 0.446 385 L N -0.001 120.890 121.223 -0.554 0.000 2.201 385 L HA -0.068 4.273 4.340 0.001 0.000 0.212 385 L C 0.646 177.195 176.870 -0.535 0.000 1.105 385 L CA 0.595 55.149 54.840 -0.476 0.000 0.775 385 L CB -0.215 41.544 42.059 -0.500 0.000 0.913 385 L HN 0.017 nan 8.230 nan 0.000 0.440 386 F N 0.000 119.843 119.950 -0.178 0.000 2.286 386 F HA 0.000 4.528 4.527 0.001 0.000 0.279 386 F CA 0.000 57.927 58.000 -0.121 0.000 1.383 386 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574