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 3i1k_1_C 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 0.000 176.618 176.600 0.030 0.000 0.988 25 K CA 0.000 56.290 56.287 0.005 0.000 0.838 25 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 26 P HA 0.181 nan 4.420 nan 0.000 0.271 26 P C -0.559 176.750 177.300 0.015 0.000 1.220 26 P CA -0.455 62.668 63.100 0.037 0.000 0.768 26 P CB 0.044 31.694 31.700 -0.083 0.000 0.848 27 I N -0.584 120.013 120.570 0.046 0.000 2.532 27 I HA 0.409 4.579 4.170 0.000 0.000 0.292 27 I C 0.151 176.293 176.117 0.043 0.000 1.014 27 I CA -0.353 60.963 61.300 0.027 0.000 1.340 27 I CB 0.109 38.117 38.000 0.015 0.000 1.422 27 I HN 0.099 nan 8.210 nan 0.000 0.528 28 T N 5.966 120.538 114.554 0.031 0.000 2.744 28 T HA 0.459 4.810 4.350 0.000 0.000 0.291 28 T C -2.302 172.422 174.700 0.039 0.000 0.957 28 T CA -0.852 61.271 62.100 0.038 0.000 1.002 28 T CB 0.664 69.546 68.868 0.024 0.000 0.919 28 T HN 0.510 nan 8.240 nan 0.000 0.468 29 P HA 0.054 nan 4.420 nan 0.000 0.266 29 P C -0.550 176.782 177.300 0.053 0.000 1.195 29 P CA -0.167 62.962 63.100 0.047 0.000 0.768 29 P CB 0.239 31.971 31.700 0.053 0.000 0.838 30 H N 2.322 121.372 119.070 -0.034 0.000 2.846 30 H HA 0.166 4.722 4.556 0.001 0.000 0.278 30 H C -0.624 174.667 175.328 -0.062 0.000 1.117 30 H CA -0.442 55.577 56.048 -0.048 0.000 1.406 30 H CB -0.453 29.251 29.762 -0.097 0.000 1.445 30 H HN 0.347 nan 8.280 nan 0.000 0.469 31 Y N 5.331 125.374 120.300 -0.428 0.000 2.650 31 Y HA 0.300 4.850 4.550 0.001 0.000 0.331 31 Y C 0.738 176.416 175.900 -0.369 0.000 1.165 31 Y CA 1.594 59.514 58.100 -0.300 0.000 1.473 31 Y CB -0.148 38.174 38.460 -0.229 0.000 1.224 31 Y HN 1.006 nan 8.280 nan 0.000 0.533 32 G N 5.884 114.002 108.800 -1.137 0.000 2.347 32 G HA2 0.008 3.969 3.960 0.000 0.000 0.477 32 G HA3 0.008 3.969 3.960 0.000 0.000 0.477 32 G C -3.362 170.737 174.900 -1.335 0.000 1.349 32 G CA -1.023 43.381 45.100 -1.159 0.000 1.000 32 G HN 0.511 nan 8.290 nan 0.000 0.605 33 P HA 0.581 nan 4.420 nan 0.000 0.276 33 P C 0.407 177.486 177.300 -0.370 0.000 1.261 33 P CA 0.542 63.278 63.100 -0.607 0.000 0.800 33 P CB 1.739 33.289 31.700 -0.251 0.000 1.066 34 G N -0.261 108.387 108.800 -0.254 0.000 2.645 34 G HA2 0.654 4.614 3.960 0.000 0.000 0.292 34 G HA3 0.654 4.614 3.960 0.000 0.000 0.292 34 G C -1.966 172.776 174.900 -0.262 0.000 1.415 34 G CA -0.708 44.202 45.100 -0.318 0.000 0.785 34 G HN 0.893 nan 8.290 nan 0.000 0.483 35 H N -2.204 116.650 119.070 -0.361 0.000 2.974 35 H HA 0.597 5.153 4.556 0.001 0.000 0.366 35 H C 0.338 175.590 175.328 -0.127 0.000 1.155 35 H CA -0.774 55.113 56.048 -0.269 0.000 1.186 35 H CB 1.543 30.914 29.762 -0.652 0.000 1.799 35 H HN 0.646 nan 8.280 nan 0.000 0.541 36 I N -0.414 120.232 120.570 0.127 0.000 4.070 36 I HA 0.284 4.454 4.170 0.000 0.000 0.328 36 I C -0.132 176.099 176.117 0.190 0.000 1.298 36 I CA 0.430 61.791 61.300 0.100 0.000 1.173 36 I CB 0.590 38.662 38.000 0.120 0.000 1.051 36 I HN 0.698 nan 8.210 nan 0.000 0.409 37 T N -2.651 112.078 114.554 0.293 0.000 2.864 37 T HA 0.561 4.911 4.350 0.000 0.000 0.289 37 T C -2.442 172.455 174.700 0.328 0.000 1.082 37 T CA -1.550 60.703 62.100 0.255 0.000 1.009 37 T CB 1.633 70.612 68.868 0.186 0.000 1.234 37 T HN -0.262 nan 8.240 nan 0.000 0.526 38 P HA 0.144 nan 4.420 nan 0.000 0.233 38 P C 0.076 177.455 177.300 0.132 0.000 1.167 38 P CA 0.504 63.718 63.100 0.191 0.000 0.770 38 P CB -0.053 31.709 31.700 0.104 0.000 0.837 39 D N 0.934 121.415 120.400 0.135 0.000 2.619 39 D HA 0.033 4.673 4.640 0.000 0.000 0.224 39 D C -0.620 175.761 176.300 0.135 0.000 1.133 39 D CA -0.593 53.444 54.000 0.062 0.000 1.017 39 D CB -0.414 40.422 40.800 0.061 0.000 1.077 39 D HN 0.161 nan 8.370 nan 0.000 0.503 40 W N 2.287 123.522 121.300 -0.109 0.000 2.962 40 W HA 0.622 5.283 4.660 0.001 0.000 0.341 40 W C -1.099 175.306 176.519 -0.190 0.000 1.155 40 W CA -1.325 55.951 57.345 -0.115 0.000 1.165 40 W CB 0.078 29.470 29.460 -0.114 0.000 1.435 40 W HN 0.216 nan 8.180 nan 0.000 0.546 41 C N 0.169 119.350 119.300 -0.198 0.000 3.291 41 C HA 0.997 5.457 4.460 0.000 0.000 0.316 41 C C 0.008 174.665 174.990 -0.556 0.000 1.391 41 C CA -0.166 58.482 59.018 -0.616 0.000 1.394 41 C CB 1.526 28.944 27.740 -0.537 0.000 1.744 41 C HN 1.163 nan 8.230 nan 0.000 0.461 42 G N 0.051 108.226 108.800 -1.041 0.000 2.481 42 G HA2 0.813 4.773 3.960 0.000 0.000 0.315 42 G HA3 0.813 4.773 3.960 0.000 0.000 0.315 42 G C -1.733 172.586 174.900 -0.969 0.000 1.231 42 G CA -0.541 43.773 45.100 -1.311 0.000 0.968 42 G HN 0.669 nan 8.290 nan 0.000 0.482 43 F N 0.146 120.014 119.950 -0.138 0.000 2.529 43 F HA 0.774 5.301 4.527 0.000 0.000 0.320 43 F C 0.693 176.821 175.800 0.547 0.000 1.118 43 F CA -0.229 57.923 58.000 0.252 0.000 0.915 43 F CB 2.827 41.858 39.000 0.053 0.000 1.161 43 F HN 0.847 nan 8.300 nan 0.000 0.445 44 G N 1.368 110.650 108.800 0.802 0.000 2.650 44 G HA2 0.566 4.526 3.960 0.000 0.000 0.310 44 G HA3 0.566 4.526 3.960 0.000 0.000 0.310 44 G C -2.013 173.162 174.900 0.459 0.000 1.270 44 G CA -0.618 44.829 45.100 0.579 0.000 0.810 44 G HN 0.533 nan 8.290 nan 0.000 0.493 45 D N -2.110 118.423 120.400 0.223 0.000 2.898 45 D HA 0.611 5.251 4.640 0.000 0.000 0.266 45 D C 1.713 178.055 176.300 0.070 0.000 1.173 45 D CA 0.399 54.483 54.000 0.139 0.000 1.078 45 D CB 0.407 41.263 40.800 0.093 0.000 1.326 45 D HN 0.840 nan 8.370 nan 0.000 0.622 46 A N -0.318 122.554 122.820 0.086 0.000 1.940 46 A HA -0.267 4.053 4.320 0.000 0.000 0.221 46 A C 1.993 179.648 177.584 0.119 0.000 1.190 46 A CA 2.037 54.133 52.037 0.098 0.000 0.647 46 A CB -0.969 18.142 19.000 0.184 0.000 0.821 46 A HN 0.488 nan 8.150 nan 0.000 0.457 47 R N -0.007 120.584 120.500 0.152 0.000 2.339 47 R HA 0.009 4.349 4.340 0.000 0.000 0.199 47 R C 0.854 177.211 176.300 0.094 0.000 1.018 47 R CA 0.959 57.173 56.100 0.191 0.000 1.036 47 R CB -0.102 30.359 30.300 0.269 0.000 0.899 47 R HN 0.646 nan 8.270 nan 0.000 0.473 48 S N -1.353 114.344 115.700 -0.004 0.000 3.021 48 S HA 0.089 4.559 4.470 0.000 0.000 0.252 48 S C -0.672 173.869 174.600 -0.098 0.000 0.996 48 S CA -0.813 57.276 58.200 -0.184 0.000 1.084 48 S CB 0.493 63.333 63.200 -0.600 0.000 1.021 48 S HN 0.004 nan 8.310 nan 0.000 0.566 49 D N 0.849 121.228 120.400 -0.035 0.000 2.460 49 D HA 0.387 5.027 4.640 0.000 0.000 0.232 49 D C 0.436 176.718 176.300 -0.030 0.000 1.079 49 D CA -0.590 53.386 54.000 -0.040 0.000 0.864 49 D CB 0.875 41.635 40.800 -0.067 0.000 1.048 49 D HN 0.158 nan 8.370 nan 0.000 0.523 50 c N 2.761 121.349 118.600 -0.020 0.000 2.511 50 c HA 0.196 4.767 4.570 0.000 0.000 0.277 50 c C 2.182 176.259 174.090 -0.021 0.000 1.451 50 c CA 0.622 56.944 56.329 -0.011 0.000 1.735 50 c CB -1.125 41.386 42.510 0.001 0.000 1.704 50 c HN 0.776 nan 8.230 nan 0.000 0.571 51 G N 0.053 108.831 108.800 -0.037 0.000 2.880 51 G HA2 -0.044 3.917 3.960 0.000 0.000 0.209 51 G HA3 -0.044 3.917 3.960 0.000 0.000 0.209 51 G C 0.591 175.455 174.900 -0.060 0.000 1.157 51 G CA -0.036 45.037 45.100 -0.044 0.000 0.779 51 G HN 0.537 nan 8.290 nan 0.000 0.539 52 N N 0.803 119.466 118.700 -0.062 0.000 2.492 52 N HA 0.054 4.794 4.740 0.000 0.000 0.260 52 N C 1.080 176.525 175.510 -0.107 0.000 1.215 52 N CA 0.024 53.023 53.050 -0.086 0.000 0.923 52 N CB 0.811 39.259 38.487 -0.065 0.000 1.092 52 N HN 0.061 nan 8.380 nan 0.000 0.448 53 K N 1.622 121.903 120.400 -0.198 0.000 2.280 53 K HA -0.108 4.212 4.320 0.000 0.000 0.202 53 K C 0.575 177.046 176.600 -0.216 0.000 1.047 53 K CA 0.986 57.127 56.287 -0.242 0.000 0.942 53 K CB 0.057 32.351 32.500 -0.344 0.000 0.739 53 K HN 0.544 nan 8.250 nan 0.000 0.457 54 H N -0.112 118.933 119.070 -0.042 0.000 2.551 54 H HA 0.107 4.664 4.556 0.000 0.000 0.271 54 H C 0.072 175.390 175.328 -0.017 0.000 0.984 54 H CA 0.136 56.165 56.048 -0.032 0.000 1.164 54 H CB 0.017 29.749 29.762 -0.050 0.000 1.437 54 H HN -0.040 nan 8.280 nan 0.000 0.550 55 T N 4.333 118.928 114.554 0.068 0.000 2.934 55 T HA 0.010 4.360 4.350 0.000 0.000 0.306 55 T C -1.115 173.614 174.700 0.049 0.000 1.042 55 T CA -0.645 61.484 62.100 0.048 0.000 1.145 55 T CB 1.323 70.202 68.868 0.018 0.000 0.982 55 T HN 0.306 nan 8.240 nan 0.000 0.544 56 P HA 0.217 nan 4.420 nan 0.000 0.261 56 P C 0.655 177.988 177.300 0.056 0.000 1.268 56 P CA 0.099 63.226 63.100 0.044 0.000 0.833 56 P CB 0.333 32.052 31.700 0.033 0.000 1.231 57 K N 0.552 120.991 120.400 0.064 0.000 2.288 57 K HA -0.009 4.311 4.320 0.000 0.000 0.201 57 K C 1.777 178.433 176.600 0.092 0.000 1.048 57 K CA 1.510 57.834 56.287 0.061 0.000 0.956 57 K CB -0.135 32.386 32.500 0.036 0.000 0.746 57 K HN 0.196 nan 8.250 nan 0.000 0.461 58 S N 0.272 116.040 115.700 0.113 0.000 2.575 58 S HA 0.146 4.616 4.470 0.000 0.000 0.215 58 S C 0.564 175.278 174.600 0.190 0.000 0.966 58 S CA -0.296 58.000 58.200 0.161 0.000 0.911 58 S CB -0.147 63.105 63.200 0.086 0.000 0.780 58 S HN 0.055 nan 8.310 nan 0.000 0.514 59 L N 1.776 123.077 121.223 0.130 0.000 2.334 59 L HA 0.420 4.760 4.340 0.000 0.000 0.277 59 L C 0.218 177.158 176.870 0.117 0.000 1.075 59 L CA -0.486 54.418 54.840 0.106 0.000 0.804 59 L CB 1.064 43.154 42.059 0.052 0.000 1.174 59 L HN 0.054 nan 8.230 nan 0.000 0.438 60 D N 1.789 122.268 120.400 0.132 0.000 2.398 60 D HA 0.210 4.851 4.640 0.000 0.000 0.210 60 D C 0.178 176.484 176.300 0.011 0.000 1.094 60 D CA 0.239 54.302 54.000 0.104 0.000 0.839 60 D CB 0.503 41.450 40.800 0.245 0.000 0.963 60 D HN 0.393 nan 8.370 nan 0.000 0.506 61 I N -2.588 117.975 120.570 -0.012 0.000 2.863 61 I HA 0.614 4.784 4.170 0.000 0.000 0.311 61 I C -2.621 173.494 176.117 -0.004 0.000 1.026 61 I CA -2.669 58.608 61.300 -0.039 0.000 1.077 61 I CB 1.638 39.554 38.000 -0.139 0.000 1.262 61 I HN -0.392 nan 8.210 nan 0.000 0.461 62 P HA 0.112 nan 4.420 nan 0.000 0.271 62 P C -0.067 177.259 177.300 0.044 0.000 1.216 62 P CA -0.139 62.982 63.100 0.035 0.000 0.776 62 P CB 0.918 32.647 31.700 0.047 0.000 0.881 63 Q N 2.119 121.941 119.800 0.036 0.000 2.061 63 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 63 Q C 1.589 177.619 176.000 0.049 0.000 0.984 63 Q CA 1.886 57.709 55.803 0.033 0.000 0.846 63 Q CB -0.106 28.649 28.738 0.028 0.000 0.902 63 Q HN 0.564 nan 8.270 nan 0.000 0.421 64 E N -0.388 119.846 120.200 0.057 0.000 2.333 64 E HA -0.206 4.145 4.350 0.000 0.000 0.200 64 E C 1.261 177.921 176.600 0.099 0.000 1.010 64 E CA 0.779 57.220 56.400 0.068 0.000 0.841 64 E CB -0.048 29.692 29.700 0.066 0.000 0.757 64 E HN 0.267 nan 8.360 nan 0.000 0.508 65 L N 0.230 121.535 121.223 0.137 0.000 2.554 65 L HA 0.126 4.467 4.340 0.000 0.000 0.225 65 L C 1.800 178.808 176.870 0.230 0.000 1.104 65 L CA 0.151 55.128 54.840 0.228 0.000 0.866 65 L CB -0.179 42.098 42.059 0.364 0.000 1.047 65 L HN 0.299 nan 8.230 nan 0.000 0.468 66 c N 1.091 119.769 118.600 0.130 0.000 2.385 66 c HA -0.184 4.386 4.570 0.000 0.000 0.275 66 c C 0.064 174.227 174.090 0.121 0.000 1.199 66 c CA 1.176 57.569 56.329 0.107 0.000 1.782 66 c CB -1.384 41.153 42.510 0.044 0.000 2.068 66 c HN 0.371 nan 8.230 nan 0.000 0.471 67 P HA -0.091 nan 4.420 nan 0.000 0.223 67 P C 1.236 178.489 177.300 -0.078 0.000 1.144 67 P CA 1.316 64.415 63.100 -0.001 0.000 0.783 67 P CB -0.176 31.511 31.700 -0.020 0.000 0.771 68 K N -1.712 118.618 120.400 -0.117 0.000 2.418 68 K HA 0.119 4.439 4.320 0.000 0.000 0.195 68 K C 0.351 176.692 176.600 -0.432 0.000 1.035 68 K CA 0.245 56.268 56.287 -0.440 0.000 1.003 68 K CB -0.170 31.779 32.500 -0.917 0.000 0.793 68 K HN 0.244 nan 8.250 nan 0.000 0.494 69 F N 0.408 120.241 119.950 -0.194 0.000 2.443 69 F HA 0.197 4.724 4.527 0.000 0.000 0.335 69 F C 0.680 176.447 175.800 -0.056 0.000 1.104 69 F CA -0.803 57.128 58.000 -0.115 0.000 1.013 69 F CB 1.776 40.789 39.000 0.022 0.000 1.136 69 F HN -0.332 nan 8.300 nan 0.000 0.470 70 S N 2.685 118.450 115.700 0.108 0.000 2.434 70 S HA 0.630 5.100 4.470 0.000 0.000 0.318 70 S C -0.799 174.123 174.600 0.536 0.000 1.062 70 S CA -0.210 58.178 58.200 0.315 0.000 1.116 70 S CB -0.238 63.126 63.200 0.273 0.000 0.977 70 S HN 0.585 nan 8.310 nan 0.000 0.480 71 S N 3.735 119.594 115.700 0.265 0.000 2.569 71 S HA 0.667 5.137 4.470 0.000 0.000 0.280 71 S C -0.847 173.384 174.600 -0.616 0.000 1.111 71 S CA -0.924 57.309 58.200 0.056 0.000 0.887 71 S CB 1.920 65.218 63.200 0.163 0.000 1.095 71 S HN 0.786 nan 8.310 nan 0.000 0.476 72 R N 0.827 120.967 120.500 -0.600 0.000 2.548 72 R HA 0.419 4.760 4.340 0.000 0.000 0.280 72 R C -1.096 175.091 176.300 -0.189 0.000 1.061 72 R CA -0.327 55.408 56.100 -0.608 0.000 0.915 72 R CB 1.204 30.881 30.300 -1.038 0.000 1.210 72 R HN 0.664 nan 8.270 nan 0.000 0.442 73 T N 2.486 116.969 114.554 -0.118 0.000 2.819 73 T HA 0.130 4.480 4.350 0.000 0.000 0.282 73 T C 1.269 175.990 174.700 0.035 0.000 1.013 73 T CA 1.992 64.084 62.100 -0.012 0.000 1.159 73 T CB 0.556 69.403 68.868 -0.034 0.000 1.007 73 T HN 0.915 nan 8.240 nan 0.000 0.514 74 G N 2.624 111.490 108.800 0.110 0.000 2.234 74 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 74 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 74 G C 0.433 175.442 174.900 0.181 0.000 0.987 74 G CA 0.369 45.554 45.100 0.143 0.000 0.625 74 G HN 0.920 nan 8.290 nan 0.000 0.532 75 S N -0.628 115.194 115.700 0.202 0.000 2.747 75 S HA 0.889 5.359 4.470 0.000 0.000 0.300 75 S C 0.242 175.094 174.600 0.421 0.000 1.121 75 S CA 0.844 59.236 58.200 0.320 0.000 0.995 75 S CB 1.685 65.095 63.200 0.350 0.000 1.113 75 S HN 1.827 nan 8.310 nan 0.000 0.547 76 S N 0.824 116.842 115.700 0.530 0.000 2.625 76 S HA 0.399 4.869 4.470 0.000 0.000 0.271 76 S C 0.679 175.593 174.600 0.523 0.000 1.161 76 S CA -0.808 57.719 58.200 0.545 0.000 0.820 76 S CB 0.644 64.133 63.200 0.483 0.000 1.137 76 S HN 0.638 nan 8.310 nan 0.000 0.470 77 M N 0.201 119.953 119.600 0.253 0.000 2.213 77 M HA 0.054 4.534 4.480 0.000 0.000 0.263 77 M C 1.634 177.943 176.300 0.015 0.000 1.062 77 M CA 1.625 56.981 55.300 0.094 0.000 1.105 77 M CB -0.555 32.001 32.600 -0.074 0.000 1.385 77 M HN 0.758 nan 8.290 nan 0.000 0.417 78 F N 1.349 121.122 119.950 -0.296 0.000 2.163 78 F HA -0.096 4.432 4.527 0.001 0.000 0.297 78 F C 1.924 177.629 175.800 -0.159 0.000 1.094 78 F CA 1.302 58.843 58.000 -0.764 0.000 1.290 78 F CB -0.199 38.545 39.000 -0.426 0.000 1.017 78 F HN -0.059 nan 8.300 nan 0.000 0.483 79 I N -0.556 120.095 120.570 0.134 0.000 2.179 79 I HA -0.315 3.855 4.170 0.000 0.000 0.242 79 I C 2.362 178.563 176.117 0.141 0.000 1.088 79 I CA 1.580 63.011 61.300 0.217 0.000 1.357 79 I CB -0.641 37.576 38.000 0.362 0.000 1.051 79 I HN 0.037 nan 8.210 nan 0.000 0.409 80 S N 0.303 116.116 115.700 0.188 0.000 2.428 80 S HA -0.167 4.304 4.470 0.000 0.000 0.230 80 S C 1.884 176.454 174.600 -0.050 0.000 1.014 80 S CA 1.092 59.393 58.200 0.169 0.000 0.957 80 S CB -0.242 63.201 63.200 0.406 0.000 0.784 80 S HN 0.353 nan 8.310 nan 0.000 0.499 81 M N 0.998 120.484 119.600 -0.190 0.000 2.149 81 M HA -0.142 4.339 4.480 0.000 0.000 0.261 81 M C 1.548 177.493 176.300 -0.591 0.000 1.064 81 M CA 1.759 56.806 55.300 -0.421 0.000 1.102 81 M CB -0.162 32.026 32.600 -0.686 0.000 1.369 81 M HN 0.242 nan 8.290 nan 0.000 0.408 82 H N -2.659 116.113 119.070 -0.496 0.000 2.788 82 H HA 0.194 4.750 4.556 0.000 0.000 0.262 82 H C -0.409 174.387 175.328 -0.887 0.000 0.968 82 H CA 0.341 55.881 56.048 -0.846 0.000 1.218 82 H CB 0.397 29.252 29.762 -1.512 0.000 1.443 82 H HN 0.319 nan 8.280 nan 0.000 0.478 83 W N 2.007 123.159 121.300 -0.245 0.000 2.883 83 W HA 0.264 4.924 4.660 0.000 0.000 0.335 83 W C -0.171 176.282 176.519 -0.110 0.000 1.083 83 W CA -0.825 56.375 57.345 -0.241 0.000 1.233 83 W CB 1.166 30.311 29.460 -0.526 0.000 1.412 83 W HN -0.077 nan 8.180 nan 0.000 0.490 84 N N 1.651 120.449 118.700 0.162 0.000 2.347 84 N HA 0.052 4.792 4.740 0.000 0.000 0.253 84 N C 0.110 175.733 175.510 0.188 0.000 1.274 84 N CA -0.109 53.022 53.050 0.134 0.000 0.941 84 N CB 0.296 38.836 38.487 0.088 0.000 1.200 84 N HN 0.241 nan 8.380 nan 0.000 0.514 85 N N 0.031 118.818 118.700 0.144 0.000 2.458 85 N HA 0.298 5.038 4.740 0.000 0.000 0.258 85 N C 0.626 176.215 175.510 0.132 0.000 1.219 85 N CA 0.798 53.931 53.050 0.140 0.000 0.902 85 N CB 0.249 38.795 38.487 0.098 0.000 1.076 85 N HN 0.691 nan 8.380 nan 0.000 0.455 86 G N -0.159 108.715 108.800 0.125 0.000 2.357 86 G HA2 -0.014 3.946 3.960 0.000 0.000 0.643 86 G HA3 -0.014 3.946 3.960 0.000 0.000 0.643 86 G C -0.434 174.507 174.900 0.068 0.000 1.358 86 G CA -0.278 44.872 45.100 0.083 0.000 0.986 86 G HN 0.640 nan 8.290 nan 0.000 0.620 87 S N -1.075 114.627 115.700 0.004 0.000 3.486 87 S HA 0.118 4.589 4.470 0.000 0.000 0.371 87 S C 2.433 176.861 174.600 -0.286 0.000 1.001 87 S CA 2.514 60.669 58.200 -0.074 0.000 1.164 87 S CB -1.356 61.852 63.200 0.013 0.000 0.911 87 S HN 2.891 nan 8.310 nan 0.000 0.472 88 G N -1.128 107.494 108.800 -0.298 0.000 2.195 88 G HA2 -0.280 3.681 3.960 0.000 0.000 0.246 88 G HA3 -0.280 3.681 3.960 0.000 0.000 0.246 88 G C -0.081 174.446 174.900 -0.622 0.000 0.984 88 G CA 0.012 44.824 45.100 -0.480 0.000 0.633 88 G HN 0.634 nan 8.290 nan 0.000 0.525 89 F N 1.812 121.644 119.950 -0.197 0.000 2.420 89 F HA 0.498 5.025 4.527 0.000 0.000 0.342 89 F C 0.034 175.813 175.800 -0.035 0.000 1.113 89 F CA -0.851 57.046 58.000 -0.171 0.000 1.059 89 F CB 1.378 40.221 39.000 -0.262 0.000 1.128 89 F HN -0.118 nan 8.300 nan 0.000 0.475 90 D N 3.175 123.699 120.400 0.206 0.000 2.392 90 D HA 0.442 5.082 4.640 0.000 0.000 0.228 90 D C -0.459 175.982 176.300 0.236 0.000 1.074 90 D CA -0.040 54.065 54.000 0.175 0.000 0.838 90 D CB 1.818 42.692 40.800 0.123 0.000 1.067 90 D HN 0.547 nan 8.370 nan 0.000 0.511 91 A N 2.768 125.723 122.820 0.226 0.000 2.295 91 A HA 0.759 5.080 4.320 0.000 0.000 0.318 91 A C -0.985 176.769 177.584 0.283 0.000 1.134 91 A CA -0.620 51.566 52.037 0.247 0.000 0.827 91 A CB 1.029 20.142 19.000 0.188 0.000 1.136 91 A HN 0.567 nan 8.150 nan 0.000 0.493 92 F N 0.496 120.484 119.950 0.062 0.000 2.596 92 F HA 0.346 4.873 4.527 0.000 0.000 0.311 92 F C -1.138 174.629 175.800 -0.055 0.000 1.116 92 F CA -0.832 57.121 58.000 -0.079 0.000 0.957 92 F CB 1.932 40.755 39.000 -0.295 0.000 1.250 92 F HN 0.520 nan 8.300 nan 0.000 0.444 93 D N 5.763 125.688 120.400 -0.790 0.000 2.558 93 D HA 0.060 4.700 4.640 0.000 0.000 0.221 93 D C -0.539 175.254 176.300 -0.845 0.000 1.143 93 D CA 0.341 53.990 54.000 -0.585 0.000 1.010 93 D CB -0.247 40.335 40.800 -0.363 0.000 1.068 93 D HN 0.332 nan 8.370 nan 0.000 0.511 94 Y N 1.041 121.082 120.300 -0.431 0.000 2.811 94 Y HA -0.000 4.550 4.550 0.001 0.000 0.334 94 Y C 1.311 177.281 175.900 0.116 0.000 1.247 94 Y CA 0.520 58.630 58.100 0.015 0.000 1.526 94 Y CB 0.565 39.316 38.460 0.485 0.000 1.284 94 Y HN 0.037 nan 8.280 nan 0.000 0.586 95 S N 3.747 119.633 115.700 0.310 0.000 2.599 95 S HA 0.475 4.945 4.470 0.000 0.000 0.269 95 S C -1.603 173.093 174.600 0.161 0.000 1.135 95 S CA -0.685 57.644 58.200 0.215 0.000 1.027 95 S CB 0.306 63.539 63.200 0.055 0.000 1.129 95 S HN 0.722 nan 8.310 nan 0.000 0.458 96 N N 1.882 120.698 118.700 0.194 0.000 2.859 96 N HA 0.570 5.310 4.740 0.000 0.000 0.250 96 N C -1.870 173.679 175.510 0.064 0.000 1.341 96 N CA -0.194 52.846 53.050 -0.016 0.000 0.881 96 N CB 1.918 40.136 38.487 -0.448 0.000 1.516 96 N HN 0.624 nan 8.380 nan 0.000 0.503 97 c N 0.419 118.996 118.600 -0.037 0.000 2.441 97 c HA 1.008 5.578 4.570 0.000 0.000 0.318 97 c C 0.343 174.401 174.090 -0.054 0.000 1.222 97 c CA -0.619 55.711 56.329 0.000 0.000 1.474 97 c CB 0.618 43.124 42.510 -0.006 0.000 2.125 97 c HN 0.749 nan 8.230 nan 0.000 0.479 98 G N 1.623 110.428 108.800 0.007 0.000 2.633 98 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 98 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 98 G C -0.086 174.859 174.900 0.075 0.000 1.501 98 G CA -0.308 44.799 45.100 0.011 0.000 0.887 98 G HN 0.464 nan 8.290 nan 0.000 0.561 99 V N 0.372 120.336 119.914 0.083 0.000 2.515 99 V HA 0.018 4.138 4.120 0.000 0.000 0.250 99 V C 1.231 177.380 176.094 0.091 0.000 1.058 99 V CA 1.737 64.087 62.300 0.084 0.000 1.064 99 V CB -0.452 31.420 31.823 0.082 0.000 0.675 99 V HN 0.663 nan 8.190 nan 0.000 0.461 100 E N -0.064 120.230 120.200 0.155 0.000 2.204 100 E HA 0.562 4.912 4.350 0.000 0.000 0.276 100 E C -0.743 176.007 176.600 0.250 0.000 0.974 100 E CA -0.460 56.067 56.400 0.212 0.000 0.815 100 E CB 1.501 31.391 29.700 0.317 0.000 1.119 100 E HN 0.340 nan 8.360 nan 0.000 0.393 101 K N 1.238 121.788 120.400 0.249 0.000 2.468 101 K HA 0.503 4.823 4.320 0.000 0.000 0.252 101 K C -1.403 175.323 176.600 0.210 0.000 0.932 101 K CA -0.768 55.638 56.287 0.198 0.000 0.794 101 K CB 2.462 35.099 32.500 0.227 0.000 1.241 101 K HN 0.153 nan 8.250 nan 0.000 0.428 102 V N 3.643 123.622 119.914 0.109 0.000 2.407 102 V HA 0.431 4.551 4.120 0.000 0.000 0.291 102 V C -1.097 175.101 176.094 0.173 0.000 1.018 102 V CA -0.777 61.645 62.300 0.203 0.000 0.842 102 V CB 0.604 32.566 31.823 0.231 0.000 0.996 102 V HN 0.580 nan 8.190 nan 0.000 0.426 103 F N 4.648 124.834 119.950 0.393 0.000 2.415 103 F HA 0.524 5.051 4.527 0.000 0.000 0.348 103 F C -0.323 175.791 175.800 0.523 0.000 1.119 103 F CA -0.459 57.825 58.000 0.474 0.000 1.069 103 F CB 1.407 40.649 39.000 0.404 0.000 1.124 103 F HN 0.519 nan 8.300 nan 0.000 0.472 104 Y N 4.012 124.644 120.300 0.553 0.000 2.544 104 Y HA 0.439 4.989 4.550 0.000 0.000 0.347 104 Y C -1.262 174.851 175.900 0.356 0.000 1.089 104 Y CA -1.141 57.201 58.100 0.404 0.000 1.230 104 Y CB 0.032 38.711 38.460 0.364 0.000 1.101 104 Y HN 0.719 nan 8.280 nan 0.000 0.641 105 E N 0.323 120.625 120.200 0.170 0.000 2.439 105 E HA 0.810 5.160 4.350 0.000 0.000 0.279 105 E C 0.187 176.814 176.600 0.045 0.000 1.077 105 E CA -0.633 55.802 56.400 0.058 0.000 0.849 105 E CB 1.105 30.971 29.700 0.277 0.000 1.408 105 E HN 0.456 nan 8.360 nan 0.000 0.457 106 G N -0.666 108.169 108.800 0.060 0.000 2.705 106 G HA2 -0.233 3.728 3.960 0.000 0.000 0.193 106 G HA3 -0.233 3.728 3.960 0.000 0.000 0.193 106 G C 0.847 175.754 174.900 0.012 0.000 1.015 106 G CA 0.071 45.208 45.100 0.062 0.000 0.743 106 G HN 0.855 nan 8.290 nan 0.000 0.476 107 V N 1.934 121.727 119.914 -0.201 0.000 2.490 107 V HA -0.090 4.031 4.120 0.000 0.000 0.250 107 V C 2.288 178.190 176.094 -0.319 0.000 1.061 107 V CA 2.719 64.727 62.300 -0.485 0.000 1.064 107 V CB -0.413 30.798 31.823 -1.020 0.000 0.670 107 V HN 0.464 nan 8.190 nan 0.000 0.461 108 N N -0.607 118.044 118.700 -0.082 0.000 2.519 108 N HA -0.091 4.649 4.740 0.000 0.000 0.186 108 N C 0.334 176.005 175.510 0.268 0.000 1.062 108 N CA 0.941 54.089 53.050 0.164 0.000 0.910 108 N CB -0.189 38.421 38.487 0.204 0.000 0.958 108 N HN 0.591 nan 8.380 nan 0.000 0.445 109 F N 1.158 121.257 119.950 0.248 0.000 2.371 109 F HA 0.242 4.769 4.527 0.000 0.000 0.343 109 F C -0.032 175.918 175.800 0.250 0.000 1.150 109 F CA -0.517 57.667 58.000 0.306 0.000 1.220 109 F CB 0.431 39.734 39.000 0.505 0.000 1.475 109 F HN -0.268 nan 8.300 nan 0.000 0.521 110 S N 2.822 118.767 115.700 0.409 0.000 2.739 110 S HA 0.380 4.850 4.470 0.000 0.000 0.306 110 S C -1.859 172.970 174.600 0.381 0.000 1.115 110 S CA -1.272 57.156 58.200 0.379 0.000 0.985 110 S CB 1.598 64.982 63.200 0.306 0.000 1.133 110 S HN 0.190 nan 8.310 nan 0.000 0.541 111 P HA -0.137 nan 4.420 nan 0.000 0.221 111 P C 1.116 178.547 177.300 0.218 0.000 1.145 111 P CA 1.148 64.414 63.100 0.277 0.000 0.795 111 P CB -0.078 31.761 31.700 0.232 0.000 0.775 112 H N 0.251 119.426 119.070 0.175 0.000 2.390 112 H HA -0.149 4.407 4.556 0.000 0.000 0.298 112 H C 2.146 177.475 175.328 0.001 0.000 1.106 112 H CA 1.796 57.892 56.048 0.080 0.000 1.297 112 H CB -0.312 29.497 29.762 0.079 0.000 1.375 112 H HN -0.098 nan 8.280 nan 0.000 0.509 113 R N 0.158 120.612 120.500 -0.077 0.000 2.159 113 R HA -0.143 4.197 4.340 0.000 0.000 0.237 113 R C -0.004 176.166 176.300 -0.216 0.000 1.131 113 R CA 1.111 57.052 56.100 -0.264 0.000 0.982 113 R CB 0.004 30.042 30.300 -0.438 0.000 0.868 113 R HN 0.496 nan 8.270 nan 0.000 0.453 114 N N -1.042 117.610 118.700 -0.081 0.000 2.725 114 N HA -0.297 4.444 4.740 0.000 0.000 0.251 114 N C -1.311 174.195 175.510 -0.007 0.000 1.031 114 N CA 1.264 54.295 53.050 -0.031 0.000 0.720 114 N CB -1.785 36.641 38.487 -0.101 0.000 0.930 114 N HN 0.425 nan 8.380 nan 0.000 0.543 115 Y N 0.112 120.359 120.300 -0.089 0.000 2.342 115 Y HA 0.545 5.095 4.550 0.000 0.000 0.334 115 Y C 0.433 176.341 175.900 0.014 0.000 1.067 115 Y CA -0.188 57.844 58.100 -0.114 0.000 1.128 115 Y CB 1.595 39.916 38.460 -0.232 0.000 1.200 115 Y HN 0.089 nan 8.280 nan 0.000 0.464 116 T N 4.637 118.920 114.554 -0.452 0.000 2.889 116 T HA 0.246 4.596 4.350 0.000 0.000 0.315 116 T C -0.629 173.801 174.700 -0.450 0.000 1.291 116 T CA -0.417 61.606 62.100 -0.129 0.000 1.028 116 T CB 1.112 70.031 68.868 0.084 0.000 1.235 116 T HN 0.935 nan 8.240 nan 0.000 0.491 117 c N 3.095 121.687 118.600 -0.014 0.000 2.393 117 c HA 0.525 5.096 4.570 0.000 0.000 0.332 117 c C 0.532 174.534 174.090 -0.147 0.000 1.423 117 c CA 0.189 56.468 56.329 -0.084 0.000 2.097 117 c CB -0.728 41.864 42.510 0.137 0.000 2.274 117 c HN 0.861 nan 8.230 nan 0.000 0.570 118 Y N 0.561 120.961 120.300 0.166 0.000 3.203 118 Y HA 0.379 4.929 4.550 0.000 0.000 0.371 118 Y C 1.597 177.580 175.900 0.139 0.000 1.249 118 Y CA 0.069 58.262 58.100 0.154 0.000 1.040 118 Y CB -0.193 38.385 38.460 0.197 0.000 1.244 118 Y HN -0.058 nan 8.280 nan 0.000 0.875 119 Q N 0.647 120.623 119.800 0.293 0.000 2.220 119 Q HA 0.023 4.363 4.340 0.000 0.000 0.205 119 Q C 1.421 177.518 176.000 0.162 0.000 0.865 119 Q CA -0.058 55.850 55.803 0.175 0.000 0.960 119 Q CB 0.231 29.054 28.738 0.143 0.000 1.097 119 Q HN 0.496 nan 8.270 nan 0.000 0.493 120 E N 0.088 120.411 120.200 0.205 0.000 2.204 120 E HA -0.077 4.273 4.350 0.000 0.000 0.195 120 E C 0.881 177.597 176.600 0.192 0.000 0.990 120 E CA 1.115 57.610 56.400 0.159 0.000 0.821 120 E CB -0.332 29.437 29.700 0.115 0.000 0.750 120 E HN 0.161 nan 8.360 nan 0.000 0.477 121 G N 0.522 109.474 108.800 0.253 0.000 2.804 121 G HA2 -0.325 3.635 3.960 0.000 0.000 0.230 121 G HA3 -0.325 3.635 3.960 0.000 0.000 0.230 121 G C 0.660 175.792 174.900 0.388 0.000 1.386 121 G CA 0.370 45.621 45.100 0.252 0.000 0.875 121 G HN 0.196 nan 8.290 nan 0.000 0.557 122 S N -0.034 115.864 115.700 0.330 0.000 2.374 122 S HA -0.205 4.266 4.470 0.000 0.000 0.227 122 S C 2.834 177.641 174.600 0.344 0.000 1.037 122 S CA 2.801 61.231 58.200 0.383 0.000 1.024 122 S CB -0.495 62.864 63.200 0.265 0.000 0.861 122 S HN 1.774 nan 8.310 nan 0.000 0.456 123 S N 1.217 117.053 115.700 0.226 0.000 2.402 123 S HA 0.004 4.474 4.470 0.000 0.000 0.229 123 S C 2.075 176.748 174.600 0.121 0.000 1.021 123 S CA 1.013 59.307 58.200 0.157 0.000 0.974 123 S CB -1.007 62.257 63.200 0.108 0.000 0.800 123 S HN 0.518 nan 8.310 nan 0.000 0.484 124 G N 0.268 109.138 108.800 0.116 0.000 2.422 124 G HA2 -0.136 3.825 3.960 0.000 0.000 0.218 124 G HA3 -0.136 3.825 3.960 0.000 0.000 0.218 124 G C 1.017 175.800 174.900 -0.195 0.000 1.146 124 G CA 0.574 45.653 45.100 -0.035 0.000 0.769 124 G HN 0.639 nan 8.290 nan 0.000 0.547 125 W N 0.256 121.666 121.300 0.184 0.000 2.436 125 W HA 0.087 4.748 4.660 0.000 0.000 0.284 125 W C 2.589 179.135 176.519 0.044 0.000 1.225 125 W CA 0.391 57.830 57.345 0.158 0.000 1.271 125 W CB -0.439 29.199 29.460 0.297 0.000 1.114 125 W HN -0.006 nan 8.180 nan 0.000 0.559 126 V N -0.028 120.020 119.914 0.223 0.000 2.287 126 V HA -0.355 3.765 4.120 0.000 0.000 0.248 126 V C 2.197 178.289 176.094 -0.003 0.000 1.053 126 V CA 2.323 64.684 62.300 0.102 0.000 1.027 126 V CB -1.299 30.594 31.823 0.117 0.000 0.646 126 V HN 0.093 nan 8.190 nan 0.000 0.447 127 S N 0.571 116.261 115.700 -0.016 0.000 2.359 127 S HA -0.216 4.254 4.470 0.000 0.000 0.224 127 S C 1.867 176.428 174.600 -0.065 0.000 1.035 127 S CA 1.661 59.834 58.200 -0.046 0.000 1.018 127 S CB -0.570 62.596 63.200 -0.057 0.000 0.876 127 S HN 0.626 nan 8.310 nan 0.000 0.448 128 N N 1.433 120.061 118.700 -0.120 0.000 2.094 128 N HA -0.129 4.611 4.740 0.000 0.000 0.191 128 N C 1.598 177.078 175.510 -0.049 0.000 1.023 128 N CA 1.130 54.175 53.050 -0.009 0.000 0.857 128 N CB -0.372 38.034 38.487 -0.135 0.000 1.013 128 N HN 0.473 nan 8.380 nan 0.000 0.426 129 K N 0.921 121.092 120.400 -0.381 0.000 2.026 129 K HA -0.063 4.257 4.320 0.000 0.000 0.208 129 K C 1.823 178.271 176.600 -0.254 0.000 1.048 129 K CA 0.913 56.730 56.287 -0.783 0.000 0.929 129 K CB -0.014 32.126 32.500 -0.600 0.000 0.713 129 K HN -0.089 nan 8.250 nan 0.000 0.439 130 V N 0.779 120.616 119.914 -0.127 0.000 2.343 130 V HA -0.200 3.920 4.120 0.000 0.000 0.247 130 V C 2.413 178.454 176.094 -0.089 0.000 1.051 130 V CA 2.167 64.427 62.300 -0.066 0.000 1.036 130 V CB -0.948 30.850 31.823 -0.041 0.000 0.654 130 V HN 0.638 nan 8.190 nan 0.000 0.451 131 G N -0.805 107.964 108.800 -0.053 0.000 2.446 131 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 131 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 131 G C 1.551 176.294 174.900 -0.261 0.000 1.168 131 G CA 1.149 46.250 45.100 0.002 0.000 0.771 131 G HN 0.502 nan 8.290 nan 0.000 0.551 132 F N 0.484 119.951 119.950 -0.806 0.000 2.075 132 F HA -0.026 4.501 4.527 0.000 0.000 0.297 132 F C 2.517 177.822 175.800 -0.825 0.000 1.113 132 F CA 1.270 58.523 58.000 -1.246 0.000 1.218 132 F CB -0.339 37.983 39.000 -1.131 0.000 0.984 132 F HN 0.161 nan 8.300 nan 0.000 0.472 133 Y N 0.653 120.502 120.300 -0.751 0.000 2.224 133 Y HA -0.185 4.365 4.550 0.001 0.000 0.289 133 Y C 2.807 178.102 175.900 -1.008 0.000 1.146 133 Y CA 1.572 59.021 58.100 -1.084 0.000 1.182 133 Y CB -1.123 36.863 38.460 -0.790 0.000 0.983 133 Y HN 0.065 nan 8.280 nan 0.000 0.524 134 S N -0.165 115.298 115.700 -0.395 0.000 2.359 134 S HA -0.242 4.228 4.470 0.000 0.000 0.224 134 S C 1.995 176.354 174.600 -0.402 0.000 1.035 134 S CA 1.745 59.816 58.200 -0.215 0.000 1.018 134 S CB -0.277 62.874 63.200 -0.081 0.000 0.876 134 S HN 0.250 nan 8.310 nan 0.000 0.448 135 K N 1.304 121.426 120.400 -0.463 0.000 2.062 135 K HA 0.074 4.394 4.320 0.000 0.000 0.205 135 K C 1.965 178.239 176.600 -0.545 0.000 1.051 135 K CA 0.707 56.737 56.287 -0.428 0.000 0.941 135 K CB -0.675 31.658 32.500 -0.278 0.000 0.719 135 K HN 0.238 nan 8.250 nan 0.000 0.440 136 L N -0.001 120.710 121.223 -0.853 0.000 1.989 136 L HA -0.181 4.159 4.340 0.000 0.000 0.211 136 L C 1.796 178.319 176.870 -0.578 0.000 1.071 136 L CA 1.825 56.133 54.840 -0.887 0.000 0.749 136 L CB -0.748 40.443 42.059 -1.447 0.000 0.890 136 L HN 0.229 nan 8.230 nan 0.000 0.431 137 Y N 0.007 120.004 120.300 -0.505 0.000 2.181 137 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 137 Y C 3.031 178.792 175.900 -0.232 0.000 1.146 137 Y CA 1.102 59.011 58.100 -0.319 0.000 1.164 137 Y CB -1.625 36.791 38.460 -0.074 0.000 0.982 137 Y HN 0.485 nan 8.280 nan 0.000 0.515 138 S N -0.539 114.919 115.700 -0.404 0.000 2.368 138 S HA -0.202 4.268 4.470 0.000 0.000 0.224 138 S C 2.014 176.464 174.600 -0.249 0.000 1.029 138 S CA 1.310 59.166 58.200 -0.572 0.000 0.988 138 S CB -0.758 61.842 63.200 -1.000 0.000 0.838 138 S HN 0.409 nan 8.310 nan 0.000 0.462 139 M N 1.855 121.314 119.600 -0.235 0.000 2.086 139 M HA -0.026 4.454 4.480 0.000 0.000 0.261 139 M C 2.777 179.032 176.300 -0.075 0.000 1.067 139 M CA 1.635 56.850 55.300 -0.141 0.000 1.116 139 M CB -0.857 31.651 32.600 -0.153 0.000 1.348 139 M HN 0.553 nan 8.290 nan 0.000 0.407 140 A N 0.495 123.279 122.820 -0.061 0.000 1.978 140 A HA -0.185 4.135 4.320 0.000 0.000 0.220 140 A C 2.258 179.896 177.584 0.090 0.000 1.170 140 A CA 2.186 54.254 52.037 0.052 0.000 0.636 140 A CB -0.966 18.131 19.000 0.163 0.000 0.810 140 A HN 0.624 nan 8.150 nan 0.000 0.448 141 S N -0.553 115.190 115.700 0.071 0.000 2.447 141 S HA -0.109 4.361 4.470 0.000 0.000 0.233 141 S C 1.525 176.135 174.600 0.016 0.000 1.006 141 S CA 1.690 59.928 58.200 0.064 0.000 0.957 141 S CB -0.970 62.281 63.200 0.086 0.000 0.773 141 S HN 0.855 nan 8.310 nan 0.000 0.507 142 T N -1.326 113.232 114.554 0.005 0.000 3.176 142 T HA 0.481 4.831 4.350 0.000 0.000 0.263 142 T C 0.184 174.893 174.700 0.015 0.000 1.021 142 T CA -0.478 61.621 62.100 -0.000 0.000 0.905 142 T CB -0.018 68.844 68.868 -0.010 0.000 1.057 142 T HN 0.209 nan 8.240 nan 0.000 0.558 143 S N 0.258 115.976 115.700 0.030 0.000 2.599 143 S HA 0.610 5.081 4.470 0.000 0.000 0.294 143 S C 0.492 175.129 174.600 0.062 0.000 1.094 143 S CA -1.066 57.158 58.200 0.039 0.000 0.931 143 S CB 2.970 66.191 63.200 0.035 0.000 1.093 143 S HN 0.345 nan 8.310 nan 0.000 0.488 144 R N -0.088 120.448 120.500 0.060 0.000 2.121 144 R HA 0.311 4.651 4.340 0.000 0.000 0.206 144 R C -0.200 176.152 176.300 0.087 0.000 1.094 144 R CA 0.607 56.749 56.100 0.070 0.000 1.055 144 R CB -0.095 30.237 30.300 0.052 0.000 0.964 144 R HN 0.659 nan 8.270 nan 0.000 0.473 145 c N 1.476 120.122 118.600 0.077 0.000 2.358 145 c HA 0.606 5.176 4.570 0.000 0.000 0.342 145 c C -0.288 173.873 174.090 0.119 0.000 1.234 145 c CA -0.679 55.707 56.329 0.095 0.000 1.969 145 c CB 0.713 43.260 42.510 0.062 0.000 2.346 145 c HN 0.408 nan 8.230 nan 0.000 0.525 146 I N 3.625 124.308 120.570 0.188 0.000 2.534 146 I HA 0.505 4.676 4.170 0.000 0.000 0.288 146 I C -0.622 175.663 176.117 0.279 0.000 1.077 146 I CA -0.381 61.043 61.300 0.206 0.000 1.051 146 I CB 1.676 39.783 38.000 0.179 0.000 1.234 146 I HN 0.744 nan 8.210 nan 0.000 0.425 147 K N 5.718 126.277 120.400 0.265 0.000 2.557 147 K HA 0.491 4.811 4.320 0.000 0.000 0.261 147 K C -1.966 174.744 176.600 0.184 0.000 0.932 147 K CA -0.909 55.532 56.287 0.256 0.000 0.829 147 K CB 2.617 35.198 32.500 0.135 0.000 1.358 147 K HN 0.421 nan 8.250 nan 0.000 0.430 148 L N 4.849 126.126 121.223 0.089 0.000 2.367 148 L HA 0.407 4.747 4.340 0.000 0.000 0.275 148 L C -0.399 176.388 176.870 -0.140 0.000 1.129 148 L CA 0.057 54.742 54.840 -0.257 0.000 0.839 148 L CB 0.428 42.314 42.059 -0.287 0.000 1.133 148 L HN 0.702 nan 8.230 nan 0.000 0.453 149 I N 1.410 121.894 120.570 -0.143 0.000 2.785 149 I HA 0.573 4.743 4.170 0.000 0.000 0.302 149 I C -0.908 175.159 176.117 -0.083 0.000 1.069 149 I CA -1.001 60.259 61.300 -0.066 0.000 1.045 149 I CB 2.063 40.067 38.000 0.006 0.000 1.236 149 I HN 0.425 nan 8.210 nan 0.000 0.429 150 N N 4.229 122.895 118.700 -0.057 0.000 2.455 150 N HA 0.434 5.174 4.740 0.000 0.000 0.280 150 N C -0.746 174.745 175.510 -0.032 0.000 1.055 150 N CA -0.411 52.607 53.050 -0.053 0.000 0.961 150 N CB 1.732 40.195 38.487 -0.039 0.000 1.121 150 N HN 0.402 nan 8.380 nan 0.000 0.476 151 L N 1.716 122.917 121.223 -0.038 0.000 2.399 151 L HA 0.243 4.583 4.340 0.000 0.000 0.266 151 L C 0.636 177.507 176.870 0.001 0.000 1.114 151 L CA -0.294 54.535 54.840 -0.019 0.000 0.804 151 L CB 0.319 42.356 42.059 -0.036 0.000 1.146 151 L HN 0.377 nan 8.230 nan 0.000 0.451 152 D N 2.919 123.326 120.400 0.012 0.000 2.399 152 D HA 0.148 4.788 4.640 0.000 0.000 0.241 152 D C -1.939 174.372 176.300 0.019 0.000 1.133 152 D CA -0.670 53.337 54.000 0.012 0.000 0.890 152 D CB 0.162 40.967 40.800 0.009 0.000 1.201 152 D HN 0.319 nan 8.370 nan 0.000 0.432 153 P HA 0.117 nan 4.420 nan 0.000 0.268 153 P C -2.348 174.914 177.300 -0.063 0.000 1.208 153 P CA -0.827 62.259 63.100 -0.023 0.000 0.777 153 P CB -0.334 31.336 31.700 -0.050 0.000 0.875 154 P HA 0.069 nan 4.420 nan 0.000 0.277 154 P C -0.230 177.005 177.300 -0.109 0.000 1.271 154 P CA -0.161 62.864 63.100 -0.125 0.000 0.795 154 P CB -0.069 31.455 31.700 -0.292 0.000 1.101 155 T N -1.568 112.967 114.554 -0.033 0.000 2.946 155 T HA 0.014 4.364 4.350 0.000 0.000 0.311 155 T C 0.666 175.353 174.700 -0.021 0.000 1.063 155 T CA -0.563 61.525 62.100 -0.020 0.000 1.139 155 T CB -0.232 68.641 68.868 0.008 0.000 0.994 155 T HN 0.445 nan 8.240 nan 0.000 0.547 156 N N 1.733 120.396 118.700 -0.062 0.000 2.441 156 N HA 0.263 5.003 4.740 0.000 0.000 0.251 156 N C -0.714 174.796 175.510 -0.000 0.000 1.242 156 N CA -0.153 52.815 53.050 -0.138 0.000 0.898 156 N CB 0.201 38.630 38.487 -0.095 0.000 1.100 156 N HN 0.707 nan 8.380 nan 0.000 0.443 157 F N -1.412 118.493 119.950 -0.074 0.000 2.713 157 F HA 0.531 5.058 4.527 0.000 0.000 0.311 157 F C -0.685 175.165 175.800 0.085 0.000 1.141 157 F CA -0.995 56.988 58.000 -0.028 0.000 0.939 157 F CB 1.088 40.056 39.000 -0.053 0.000 1.325 157 F HN 0.380 nan 8.300 nan 0.000 0.453 158 T N -2.092 112.718 114.554 0.426 0.000 2.831 158 T HA 0.452 4.802 4.350 0.000 0.000 0.287 158 T C -0.803 174.229 174.700 0.553 0.000 1.070 158 T CA -1.085 61.273 62.100 0.430 0.000 1.010 158 T CB 1.302 70.295 68.868 0.208 0.000 1.264 158 T HN 0.941 nan 8.240 nan 0.000 0.532 159 N N 0.979 119.898 118.700 0.365 0.000 2.671 159 N HA -0.147 4.593 4.740 0.000 0.000 0.261 159 N C -0.785 174.969 175.510 0.407 0.000 1.053 159 N CA 1.322 54.536 53.050 0.272 0.000 0.732 159 N CB -1.810 36.800 38.487 0.206 0.000 0.887 159 N HN 0.933 nan 8.380 nan 0.000 0.546 160 Y N -2.147 118.257 120.300 0.174 0.000 2.705 160 Y HA 0.767 5.317 4.550 0.000 0.000 0.332 160 Y C -0.374 175.558 175.900 0.053 0.000 1.221 160 Y CA -1.464 56.702 58.100 0.110 0.000 1.059 160 Y CB 1.281 39.829 38.460 0.147 0.000 1.298 160 Y HN 0.184 nan 8.280 nan 0.000 0.459 161 R N 0.893 121.403 120.500 0.016 0.000 2.836 161 R HA 0.559 4.899 4.340 0.000 0.000 0.269 161 R C -1.622 174.780 176.300 0.170 0.000 1.010 161 R CA -1.029 55.037 56.100 -0.056 0.000 0.930 161 R CB 1.393 31.669 30.300 -0.040 0.000 1.218 161 R HN 0.671 nan 8.270 nan 0.000 0.473 162 N N -0.119 118.664 118.700 0.138 0.000 2.530 162 N HA 0.203 4.943 4.740 0.000 0.000 0.277 162 N C -0.041 175.542 175.510 0.122 0.000 1.168 162 N CA 0.161 53.306 53.050 0.158 0.000 0.979 162 N CB 1.249 39.814 38.487 0.131 0.000 1.141 162 N HN 0.733 nan 8.380 nan 0.000 0.459 163 G N -0.391 108.482 108.800 0.121 0.000 2.569 163 G HA2 0.398 4.358 3.960 0.000 0.000 0.249 163 G HA3 0.398 4.358 3.960 0.000 0.000 0.249 163 G C -0.015 174.975 174.900 0.150 0.000 1.216 163 G CA -0.134 45.058 45.100 0.153 0.000 0.845 163 G HN 0.590 nan 8.290 nan 0.000 0.568 164 T N -2.757 111.909 114.554 0.187 0.000 2.883 164 T HA 0.502 4.852 4.350 0.000 0.000 0.296 164 T C -0.307 174.497 174.700 0.173 0.000 1.117 164 T CA -0.853 61.336 62.100 0.148 0.000 1.006 164 T CB 1.211 70.143 68.868 0.108 0.000 1.191 164 T HN 0.589 nan 8.240 nan 0.000 0.508 165 c N 1.844 120.473 118.600 0.048 0.000 2.405 165 c HA 0.536 5.107 4.570 0.000 0.000 0.365 165 c C 2.374 176.314 174.090 -0.250 0.000 1.233 165 c CA -0.256 55.989 56.329 -0.140 0.000 2.230 165 c CB 0.626 43.037 42.510 -0.164 0.000 2.443 165 c HN 0.871 nan 8.230 nan 0.000 0.556 166 V N 1.078 120.664 119.914 -0.546 0.000 3.129 166 V HA 0.218 4.339 4.120 0.000 0.000 0.259 166 V C 1.175 177.102 176.094 -0.279 0.000 1.116 166 V CA 0.952 63.046 62.300 -0.343 0.000 1.127 166 V CB -1.392 30.233 31.823 -0.330 0.000 0.742 166 V HN 0.951 nan 8.190 nan 0.000 0.474 167 G N 0.788 109.387 108.800 -0.336 0.000 2.554 167 G HA2 0.242 4.203 3.960 0.000 0.000 0.238 167 G HA3 0.242 4.203 3.960 0.000 0.000 0.238 167 G C 0.203 174.970 174.900 -0.223 0.000 1.259 167 G CA 0.193 45.136 45.100 -0.261 0.000 0.843 167 G HN 0.547 nan 8.290 nan 0.000 0.582 168 N N -0.467 118.127 118.700 -0.178 0.000 2.705 168 N HA -0.178 4.562 4.740 0.000 0.000 0.255 168 N C 1.356 176.792 175.510 -0.123 0.000 1.008 168 N CA 2.013 54.973 53.050 -0.150 0.000 0.742 168 N CB -1.275 37.099 38.487 -0.188 0.000 0.906 168 N HN 1.940 nan 8.380 nan 0.000 0.541 169 G N -1.618 107.120 108.800 -0.103 0.000 2.225 169 G HA2 0.007 3.967 3.960 0.000 0.000 0.267 169 G HA3 0.007 3.967 3.960 0.000 0.000 0.267 169 G C 1.182 176.036 174.900 -0.076 0.000 1.024 169 G CA 1.166 46.219 45.100 -0.078 0.000 0.784 169 G HN 1.732 nan 8.290 nan 0.000 0.507 170 G N -1.958 106.782 108.800 -0.099 0.000 2.179 170 G HA2 -0.097 3.864 3.960 0.000 0.000 0.260 170 G HA3 -0.097 3.864 3.960 0.000 0.000 0.260 170 G C 1.453 176.308 174.900 -0.075 0.000 0.977 170 G CA 1.758 46.807 45.100 -0.084 0.000 0.641 170 G HN 2.261 nan 8.290 nan 0.000 0.533 171 T N -2.019 112.479 114.554 -0.093 0.000 3.081 171 T HA 0.594 4.944 4.350 0.000 0.000 0.255 171 T C 1.377 176.020 174.700 -0.095 0.000 1.113 171 T CA 1.378 63.428 62.100 -0.083 0.000 1.082 171 T CB 0.287 69.100 68.868 -0.092 0.000 0.939 171 T HN 1.671 nan 8.240 nan 0.000 0.506 172 A N 1.793 124.519 122.820 -0.156 0.000 2.492 172 A HA 0.376 4.697 4.320 0.000 0.000 0.254 172 A C 0.366 177.956 177.584 0.009 0.000 1.091 172 A CA -0.436 51.484 52.037 -0.196 0.000 0.768 172 A CB -0.034 18.635 19.000 -0.552 0.000 1.028 172 A HN 0.508 nan 8.150 nan 0.000 0.498 173 K N 3.864 124.394 120.400 0.216 0.000 2.312 173 K HA 0.297 4.617 4.320 0.000 0.000 0.287 173 K C 0.193 177.094 176.600 0.501 0.000 1.062 173 K CA -0.293 56.179 56.287 0.310 0.000 0.934 173 K CB 0.378 33.077 32.500 0.331 0.000 1.027 173 K HN 0.865 nan 8.250 nan 0.000 0.478 174 M N 6.011 125.783 119.600 0.286 0.000 2.248 174 M HA 0.138 4.618 4.480 0.000 0.000 0.337 174 M C -2.111 174.259 176.300 0.116 0.000 1.121 174 M CA -1.104 54.298 55.300 0.171 0.000 1.155 174 M CB 0.653 33.297 32.600 0.074 0.000 1.514 174 M HN 0.410 nan 8.290 nan 0.000 0.452 175 P HA -0.059 nan 4.420 nan 0.000 0.265 175 P C -0.607 176.472 177.300 -0.368 0.000 1.187 175 P CA 0.234 62.861 63.100 -0.788 0.000 0.766 175 P CB 0.410 31.648 31.700 -0.769 0.000 0.820 176 D N 0.620 120.801 120.400 -0.364 0.000 2.277 176 D HA -0.060 4.580 4.640 0.000 0.000 0.208 176 D C 0.397 176.544 176.300 -0.255 0.000 0.962 176 D CA 1.512 55.395 54.000 -0.196 0.000 0.865 176 D CB 0.004 40.745 40.800 -0.100 0.000 0.939 176 D HN 0.325 nan 8.370 nan 0.000 0.510 177 N N 0.578 119.094 118.700 -0.306 0.000 2.461 177 N HA 0.200 4.940 4.740 0.000 0.000 0.284 177 N C -2.853 172.553 175.510 -0.174 0.000 1.049 177 N CA -1.807 51.081 53.050 -0.270 0.000 0.889 177 N CB 2.376 40.696 38.487 -0.278 0.000 1.365 177 N HN -0.253 nan 8.380 nan 0.000 0.499 178 P HA 0.160 nan 4.420 nan 0.000 0.276 178 P C -1.005 176.093 177.300 -0.337 0.000 1.244 178 P CA -0.361 62.571 63.100 -0.280 0.000 0.801 178 P CB 0.829 32.383 31.700 -0.243 0.000 1.006 179 Q N 1.454 120.915 119.800 -0.564 0.000 2.322 179 Q HA 0.384 4.724 4.340 0.000 0.000 0.256 179 Q C -1.263 174.464 176.000 -0.455 0.000 0.960 179 Q CA -0.435 55.034 55.803 -0.557 0.000 0.934 179 Q CB -0.039 28.166 28.738 -0.888 0.000 1.200 179 Q HN 0.310 nan 8.270 nan 0.000 0.435 180 L N 5.984 127.080 121.223 -0.212 0.000 2.292 180 L HA 0.629 4.969 4.340 0.000 0.000 0.284 180 L C -0.951 175.891 176.870 -0.048 0.000 1.065 180 L CA -0.417 54.340 54.840 -0.138 0.000 0.806 180 L CB 1.198 43.258 42.059 0.002 0.000 1.175 180 L HN 0.578 nan 8.230 nan 0.000 0.431 181 V N 3.118 122.979 119.914 -0.088 0.000 2.960 181 V HA 0.693 4.813 4.120 0.000 0.000 0.315 181 V C -0.459 175.491 176.094 -0.240 0.000 1.087 181 V CA -0.766 61.489 62.300 -0.075 0.000 0.982 181 V CB 2.002 33.768 31.823 -0.095 0.000 1.039 181 V HN 0.662 nan 8.190 nan 0.000 0.437 182 I N 2.316 122.751 120.570 -0.225 0.000 2.468 182 I HA 0.463 4.633 4.170 0.000 0.000 0.285 182 I C -0.891 175.028 176.117 -0.330 0.000 1.039 182 I CA -0.194 60.920 61.300 -0.311 0.000 1.074 182 I CB 1.769 39.736 38.000 -0.055 0.000 1.228 182 I HN 0.558 nan 8.210 nan 0.000 0.436 183 F N 4.026 123.923 119.950 -0.090 0.000 2.429 183 F HA 0.126 4.653 4.527 0.000 0.000 0.348 183 F C 1.482 177.251 175.800 -0.052 0.000 1.109 183 F CA -0.225 57.759 58.000 -0.026 0.000 1.232 183 F CB 0.542 39.489 39.000 -0.088 0.000 1.157 183 F HN 0.502 nan 8.300 nan 0.000 0.564 184 D N 1.410 121.928 120.400 0.198 0.000 2.144 184 D HA -0.028 4.612 4.640 0.000 0.000 0.199 184 D C 0.564 176.909 176.300 0.074 0.000 0.984 184 D CA 1.175 55.237 54.000 0.103 0.000 0.834 184 D CB -0.014 40.846 40.800 0.101 0.000 0.955 184 D HN 0.443 nan 8.370 nan 0.000 0.465 185 A N -0.193 122.680 122.820 0.088 0.000 2.454 185 A HA 0.515 4.835 4.320 0.000 0.000 0.302 185 A C -0.380 177.221 177.584 0.028 0.000 1.079 185 A CA -0.658 51.410 52.037 0.052 0.000 0.731 185 A CB 1.637 20.665 19.000 0.048 0.000 1.299 185 A HN -0.100 nan 8.150 nan 0.000 0.413 186 V N 1.433 121.358 119.914 0.018 0.000 2.644 186 V HA 0.360 4.480 4.120 0.000 0.000 0.305 186 V C 0.905 176.978 176.094 -0.035 0.000 1.053 186 V CA 1.334 63.637 62.300 0.005 0.000 1.186 186 V CB 0.676 32.539 31.823 0.067 0.000 0.895 186 V HN 1.090 nan 8.190 nan 0.000 0.490 187 T N 4.713 119.205 114.554 -0.103 0.000 2.787 187 T HA 0.465 4.815 4.350 0.000 0.000 0.297 187 T C -1.116 173.464 174.700 -0.201 0.000 1.221 187 T CA -0.862 61.121 62.100 -0.195 0.000 1.006 187 T CB 1.762 70.399 68.868 -0.385 0.000 1.328 187 T HN 0.698 nan 8.240 nan 0.000 0.509 188 K N 2.631 122.906 120.400 -0.207 0.000 2.394 188 K HA 0.680 5.000 4.320 0.000 0.000 0.260 188 K C -1.769 174.679 176.600 -0.253 0.000 0.967 188 K CA -0.837 55.343 56.287 -0.178 0.000 0.855 188 K CB 0.857 33.296 32.500 -0.102 0.000 1.101 188 K HN 0.461 nan 8.250 nan 0.000 0.433 189 L N 2.632 123.680 121.223 -0.292 0.000 2.588 189 L HA 0.383 4.723 4.340 0.000 0.000 0.263 189 L C -1.737 174.980 176.870 -0.256 0.000 0.935 189 L CA -0.210 54.434 54.840 -0.325 0.000 0.891 189 L CB 2.308 44.013 42.059 -0.589 0.000 1.318 189 L HN 0.628 nan 8.230 nan 0.000 0.409 190 S N 2.102 117.694 115.700 -0.181 0.000 2.500 190 S HA 0.709 5.179 4.470 0.000 0.000 0.301 190 S C -0.525 174.020 174.600 -0.092 0.000 1.092 190 S CA -0.312 57.808 58.200 -0.134 0.000 1.030 190 S CB 2.065 65.212 63.200 -0.089 0.000 1.031 190 S HN 0.673 nan 8.310 nan 0.000 0.483 191 T N 2.378 116.898 114.554 -0.056 0.000 2.893 191 T HA 0.450 4.800 4.350 0.000 0.000 0.291 191 T C -1.256 173.480 174.700 0.060 0.000 1.028 191 T CA -0.564 61.539 62.100 0.006 0.000 0.995 191 T CB 1.162 70.043 68.868 0.023 0.000 1.051 191 T HN 0.567 nan 8.240 nan 0.000 0.470 192 Q N 2.630 122.455 119.800 0.042 0.000 2.241 192 Q HA 0.592 4.933 4.340 0.000 0.000 0.254 192 Q C -0.954 175.107 176.000 0.102 0.000 0.917 192 Q CA -0.653 55.157 55.803 0.012 0.000 0.919 192 Q CB 1.208 29.920 28.738 -0.043 0.000 1.237 192 Q HN 0.663 nan 8.270 nan 0.000 0.434 193 F N -0.847 119.088 119.950 -0.025 0.000 2.611 193 F HA 0.823 5.350 4.527 0.000 0.000 0.324 193 F C -1.189 174.606 175.800 -0.009 0.000 1.061 193 F CA -1.252 56.724 58.000 -0.040 0.000 0.954 193 F CB 0.897 39.857 39.000 -0.067 0.000 1.301 193 F HN 0.127 nan 8.300 nan 0.000 0.482 194 V N 3.018 123.015 119.914 0.139 0.000 2.487 194 V HA 0.404 4.524 4.120 0.000 0.000 0.298 194 V C -0.456 175.665 176.094 0.046 0.000 1.028 194 V CA -0.791 61.527 62.300 0.031 0.000 0.860 194 V CB 1.683 33.508 31.823 0.002 0.000 0.991 194 V HN 0.724 nan 8.190 nan 0.000 0.427 195 L N 7.627 128.839 121.223 -0.017 0.000 2.255 195 L HA 0.447 4.787 4.340 0.000 0.000 0.289 195 L C -2.135 174.675 176.870 -0.100 0.000 1.046 195 L CA -1.637 53.052 54.840 -0.251 0.000 0.816 195 L CB 1.637 43.388 42.059 -0.514 0.000 1.197 195 L HN 0.403 nan 8.230 nan 0.000 0.427 196 P HA 0.053 nan 4.420 nan 0.000 0.272 196 P C -0.309 177.111 177.300 0.200 0.000 1.230 196 P CA -0.326 62.831 63.100 0.095 0.000 0.788 196 P CB 0.655 32.409 31.700 0.090 0.000 0.949 197 N N -0.737 118.035 118.700 0.119 0.000 2.398 197 N HA -0.008 4.732 4.740 0.000 0.000 0.188 197 N C 0.028 175.583 175.510 0.075 0.000 1.122 197 N CA -0.051 53.065 53.050 0.109 0.000 0.866 197 N CB -0.157 38.368 38.487 0.064 0.000 0.970 197 N HN 0.438 nan 8.380 nan 0.000 0.462 198 S N -2.387 113.357 115.700 0.073 0.000 2.615 198 S HA 0.659 5.130 4.470 0.000 0.000 0.269 198 S C -1.279 173.353 174.600 0.054 0.000 1.161 198 S CA -0.829 57.400 58.200 0.047 0.000 0.817 198 S CB 1.573 64.791 63.200 0.030 0.000 1.131 198 S HN 0.158 nan 8.310 nan 0.000 0.467 199 S N 0.809 116.531 115.700 0.038 0.000 2.649 199 S HA 0.558 5.028 4.470 0.000 0.000 0.274 199 S C -0.345 174.269 174.600 0.023 0.000 1.176 199 S CA -0.145 58.076 58.200 0.035 0.000 0.988 199 S CB 0.335 63.562 63.200 0.044 0.000 1.071 199 S HN 0.895 nan 8.310 nan 0.000 0.478 200 D N 3.515 123.925 120.400 0.018 0.000 3.740 200 D HA -0.222 4.419 4.640 0.000 0.000 0.147 200 D C 1.185 177.493 176.300 0.013 0.000 0.885 200 D CA 2.090 56.098 54.000 0.013 0.000 1.051 200 D CB -1.327 39.479 40.800 0.010 0.000 0.480 200 D HN 0.875 nan 8.370 nan 0.000 0.469 201 G N -0.251 108.556 108.800 0.012 0.000 3.088 201 G HA2 0.358 4.318 3.960 0.000 0.000 0.212 201 G HA3 0.358 4.318 3.960 0.000 0.000 0.212 201 G C 0.293 175.201 174.900 0.013 0.000 1.173 201 G CA 0.297 45.404 45.100 0.011 0.000 0.779 201 G HN 0.293 nan 8.290 nan 0.000 0.540 202 V N 1.369 121.293 119.914 0.016 0.000 2.427 202 V HA 0.314 4.434 4.120 0.000 0.000 0.286 202 V C 0.103 176.202 176.094 0.009 0.000 1.034 202 V CA -0.732 61.577 62.300 0.014 0.000 0.893 202 V CB 1.574 33.409 31.823 0.020 0.000 0.982 202 V HN 0.158 nan 8.190 nan 0.000 0.452 203 S N 3.286 118.989 115.700 0.005 0.000 2.481 203 S HA 0.111 4.581 4.470 0.000 0.000 0.276 203 S C 0.154 174.738 174.600 -0.026 0.000 1.247 203 S CA -0.483 57.717 58.200 0.001 0.000 1.053 203 S CB 0.135 63.338 63.200 0.006 0.000 0.925 203 S HN 0.816 nan 8.310 nan 0.000 0.491 204 c N 3.866 122.439 118.600 -0.045 0.000 2.262 204 c HA 0.194 4.764 4.570 0.000 0.000 0.413 204 c C 2.255 176.276 174.090 -0.114 0.000 1.019 204 c CA -0.788 55.440 56.329 -0.168 0.000 1.320 204 c CB -2.015 40.301 42.510 -0.324 0.000 1.657 204 c HN 1.034 nan 8.230 nan 0.000 0.510 205 T N -1.356 113.158 114.554 -0.068 0.000 2.995 205 T HA -0.053 4.297 4.350 0.000 0.000 0.269 205 T C 0.618 175.306 174.700 -0.020 0.000 1.091 205 T CA 0.950 63.038 62.100 -0.020 0.000 1.128 205 T CB 0.175 69.040 68.868 -0.005 0.000 0.891 205 T HN 0.763 nan 8.240 nan 0.000 0.492 206 K N -0.123 120.222 120.400 -0.092 0.000 2.555 206 K HA 0.360 4.680 4.320 0.000 0.000 0.279 206 K C -1.889 174.578 176.600 -0.222 0.000 0.986 206 K CA -0.862 55.388 56.287 -0.062 0.000 0.880 206 K CB 1.405 33.902 32.500 -0.006 0.000 1.474 206 K HN 0.257 nan 8.250 nan 0.000 0.433 207 H N 0.867 119.943 119.070 0.011 0.000 2.679 207 H HA 0.320 4.876 4.556 0.000 0.000 0.360 207 H C -1.107 174.230 175.328 0.016 0.000 1.105 207 H CA -0.946 55.112 56.048 0.016 0.000 1.196 207 H CB 2.256 32.012 29.762 -0.010 0.000 1.636 207 H HN 0.391 nan 8.280 nan 0.000 0.531 208 L N 4.254 125.580 121.223 0.171 0.000 2.257 208 L HA 0.345 4.686 4.340 0.000 0.000 0.290 208 L C -1.094 175.885 176.870 0.181 0.000 1.044 208 L CA -0.535 54.397 54.840 0.154 0.000 0.810 208 L CB 0.309 42.447 42.059 0.131 0.000 1.193 208 L HN 0.297 nan 8.230 nan 0.000 0.425 209 V N 7.558 127.554 119.914 0.136 0.000 2.577 209 V HA 0.573 4.693 4.120 0.000 0.000 0.303 209 V C -2.255 173.907 176.094 0.112 0.000 1.042 209 V CA -1.239 61.112 62.300 0.086 0.000 0.872 209 V CB 2.023 33.854 31.823 0.013 0.000 0.998 209 V HN 0.712 nan 8.190 nan 0.000 0.423 210 P HA 0.386 nan 4.420 nan 0.000 0.281 210 P C -1.229 176.100 177.300 0.047 0.000 1.249 210 P CA -0.356 62.712 63.100 -0.053 0.000 0.810 210 P CB 1.071 32.717 31.700 -0.090 0.000 1.008 211 F N 2.623 122.437 119.950 -0.227 0.000 2.659 211 F HA 0.419 4.946 4.527 0.000 0.000 0.342 211 F C -1.176 174.517 175.800 -0.179 0.000 1.168 211 F CA -0.314 57.569 58.000 -0.195 0.000 1.003 211 F CB 0.722 39.567 39.000 -0.259 0.000 1.267 211 F HN 0.292 nan 8.300 nan 0.000 0.463 212 c N 5.136 123.467 118.600 -0.449 0.000 2.493 212 c HA 0.845 5.415 4.570 0.000 0.000 0.326 212 c C -0.833 172.961 174.090 -0.494 0.000 1.200 212 c CA -0.744 55.239 56.329 -0.578 0.000 1.739 212 c CB 0.790 42.889 42.510 -0.684 0.000 2.300 212 c HN 0.839 nan 8.230 nan 0.000 0.500 213 Y N -1.110 118.784 120.300 -0.677 0.000 2.705 213 Y HA 0.837 5.387 4.550 0.000 0.000 0.332 213 Y C -1.280 174.142 175.900 -0.796 0.000 1.221 213 Y CA -1.729 56.055 58.100 -0.527 0.000 1.059 213 Y CB 0.660 38.772 38.460 -0.580 0.000 1.298 213 Y HN 0.459 nan 8.280 nan 0.000 0.459 214 I N 3.199 123.295 120.570 -0.791 0.000 2.411 214 I HA 0.249 4.419 4.170 0.000 0.000 0.284 214 I C -0.942 174.758 176.117 -0.694 0.000 1.012 214 I CA -0.627 60.140 61.300 -0.889 0.000 1.119 214 I CB 1.075 38.342 38.000 -1.223 0.000 1.261 214 I HN 0.726 nan 8.210 nan 0.000 0.448 215 D N 4.753 124.983 120.400 -0.283 0.000 2.506 215 D HA 0.511 5.151 4.640 0.000 0.000 0.272 215 D C 0.766 177.135 176.300 0.114 0.000 1.214 215 D CA -0.369 53.652 54.000 0.034 0.000 1.067 215 D CB 1.449 42.315 40.800 0.111 0.000 1.117 215 D HN 0.718 nan 8.370 nan 0.000 0.578 216 G N -1.631 107.242 108.800 0.121 0.000 2.226 216 G HA2 0.423 4.383 3.960 0.000 0.000 0.176 216 G HA3 0.423 4.383 3.960 0.000 0.000 0.176 216 G C 0.724 175.627 174.900 0.005 0.000 1.042 216 G CA 0.375 45.470 45.100 -0.009 0.000 0.732 216 G HN 1.608 nan 8.290 nan 0.000 0.494 217 G N -1.492 107.358 108.800 0.082 0.000 2.642 217 G HA2 0.161 4.121 3.960 0.000 0.000 0.231 217 G HA3 0.161 4.121 3.960 0.000 0.000 0.231 217 G C 1.245 176.243 174.900 0.164 0.000 1.338 217 G CA 0.709 45.852 45.100 0.071 0.000 0.883 217 G HN 2.328 nan 8.290 nan 0.000 0.570 218 c N -1.655 117.031 118.600 0.143 0.000 2.727 218 c HA 0.665 5.235 4.570 0.000 0.000 0.401 218 c C 0.577 174.877 174.090 0.349 0.000 1.294 218 c CA -0.431 56.033 56.329 0.224 0.000 2.134 218 c CB 0.022 42.626 42.510 0.156 0.000 2.724 218 c HN 1.242 nan 8.230 nan 0.000 0.677 219 F N 1.497 121.591 119.950 0.240 0.000 2.403 219 F HA 0.414 4.941 4.527 0.000 0.000 0.355 219 F C 0.267 176.229 175.800 0.270 0.000 1.119 219 F CA -0.362 57.745 58.000 0.177 0.000 1.007 219 F CB 0.509 39.590 39.000 0.135 0.000 1.194 219 F HN 0.878 nan 8.300 nan 0.000 0.443 220 E N 7.097 127.252 120.200 -0.075 0.000 2.259 220 E HA 0.450 4.800 4.350 0.000 0.000 0.281 220 E C -1.187 175.453 176.600 0.068 0.000 1.027 220 E CA -0.414 56.013 56.400 0.045 0.000 0.838 220 E CB 0.867 30.569 29.700 0.003 0.000 1.066 220 E HN 0.721 nan 8.360 nan 0.000 0.401 221 M N 2.214 121.954 119.600 0.232 0.000 2.324 221 M HA 0.182 4.662 4.480 0.000 0.000 0.288 221 M C -0.294 176.119 176.300 0.189 0.000 1.097 221 M CA -0.784 54.660 55.300 0.240 0.000 0.928 221 M CB 2.189 35.015 32.600 0.377 0.000 1.648 221 M HN 0.485 nan 8.290 nan 0.000 0.460 222 S N 1.061 116.841 115.700 0.132 0.000 3.491 222 S HA -0.183 4.287 4.470 0.000 0.000 0.371 222 S C 1.087 175.737 174.600 0.083 0.000 0.980 222 S CA 0.961 59.222 58.200 0.102 0.000 1.204 222 S CB -1.701 61.566 63.200 0.112 0.000 0.915 222 S HN 1.478 nan 8.310 nan 0.000 0.482 223 G N -1.988 106.851 108.800 0.065 0.000 2.212 223 G HA2 -0.293 3.667 3.960 0.000 0.000 0.266 223 G HA3 -0.293 3.667 3.960 0.000 0.000 0.266 223 G C 0.110 175.022 174.900 0.019 0.000 0.978 223 G CA 0.071 45.195 45.100 0.039 0.000 0.632 223 G HN 1.382 nan 8.290 nan 0.000 0.537 224 V N 0.528 120.452 119.914 0.017 0.000 2.398 224 V HA 0.544 4.664 4.120 0.000 0.000 0.286 224 V C 0.604 176.602 176.094 -0.159 0.000 1.026 224 V CA -0.636 61.601 62.300 -0.106 0.000 0.868 224 V CB 1.670 33.383 31.823 -0.183 0.000 0.982 224 V HN 0.408 nan 8.190 nan 0.000 0.443 225 c N 6.563 125.076 118.600 -0.145 0.000 2.225 225 c HA 0.442 5.012 4.570 0.000 0.000 0.328 225 c C 0.313 174.385 174.090 -0.030 0.000 1.187 225 c CA -0.434 55.884 56.329 -0.018 0.000 1.665 225 c CB -1.487 41.039 42.510 0.027 0.000 2.253 225 c HN 0.849 nan 8.230 nan 0.000 0.497 226 H N 4.960 124.189 119.070 0.264 0.000 2.472 226 H HA 0.331 4.887 4.556 0.000 0.000 0.335 226 H C -2.211 173.292 175.328 0.292 0.000 1.136 226 H CA -1.620 54.590 56.048 0.270 0.000 1.264 226 H CB 1.248 31.189 29.762 0.299 0.000 1.486 226 H HN 0.425 nan 8.280 nan 0.000 0.517 227 P HA -0.010 nan 4.420 nan 0.000 0.268 227 P C -0.687 176.734 177.300 0.202 0.000 1.205 227 P CA 0.247 63.393 63.100 0.075 0.000 0.771 227 P CB 0.250 31.927 31.700 -0.037 0.000 0.858 228 F N 2.833 122.700 119.950 -0.138 0.000 2.426 228 F HA 0.684 5.211 4.527 0.000 0.000 0.348 228 F C 0.371 176.033 175.800 -0.231 0.000 1.124 228 F CA 0.466 58.411 58.000 -0.092 0.000 1.008 228 F CB 1.120 39.979 39.000 -0.235 0.000 1.139 228 F HN 0.526 nan 8.300 nan 0.000 0.452 229 G N 4.052 112.633 108.800 -0.365 0.000 2.325 229 G HA2 0.445 4.405 3.960 0.000 0.000 0.297 229 G HA3 0.445 4.405 3.960 0.000 0.000 0.297 229 G C -2.335 172.661 174.900 0.160 0.000 1.448 229 G CA -0.341 44.637 45.100 -0.204 0.000 0.838 229 G HN 0.917 nan 8.290 nan 0.000 0.579 230 Y N -2.406 118.280 120.300 0.643 0.000 2.852 230 Y HA 0.782 5.332 4.550 0.000 0.000 0.350 230 Y C -1.109 175.126 175.900 0.558 0.000 1.272 230 Y CA -2.218 56.115 58.100 0.388 0.000 1.086 230 Y CB 0.460 38.986 38.460 0.110 0.000 1.408 230 Y HN 1.528 nan 8.280 nan 0.000 0.447 231 Y N -1.937 118.642 120.300 0.464 0.000 2.656 231 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 231 Y C -2.162 173.972 175.900 0.389 0.000 1.179 231 Y CA -2.166 56.103 58.100 0.283 0.000 1.050 231 Y CB 0.895 39.262 38.460 -0.155 0.000 1.308 231 Y HN 0.548 nan 8.280 nan 0.000 0.456 232 Y N 1.258 121.798 120.300 0.400 0.000 2.361 232 Y HA 0.609 5.159 4.550 0.000 0.000 0.332 232 Y C -0.101 176.012 175.900 0.355 0.000 1.101 232 Y CA -1.790 56.570 58.100 0.433 0.000 1.137 232 Y CB 1.695 40.491 38.460 0.561 0.000 1.207 232 Y HN 0.736 nan 8.280 nan 0.000 0.463 233 E N 0.141 120.693 120.200 0.586 0.000 2.392 233 E HA 0.755 5.105 4.350 0.000 0.000 0.279 233 E C -1.406 175.443 176.600 0.415 0.000 0.964 233 E CA -1.027 55.677 56.400 0.506 0.000 0.777 233 E CB 2.277 32.256 29.700 0.466 0.000 1.249 233 E HN 0.464 nan 8.360 nan 0.000 0.449 234 S N 0.350 116.256 115.700 0.344 0.000 2.705 234 S HA 0.529 4.999 4.470 0.000 0.000 0.280 234 S C -2.321 172.336 174.600 0.095 0.000 1.174 234 S CA -1.147 57.097 58.200 0.074 0.000 0.823 234 S CB 1.094 64.151 63.200 -0.239 0.000 1.162 234 S HN 0.380 nan 8.310 nan 0.000 0.487 235 P HA 0.079 nan 4.420 nan 0.000 0.226 235 P C 0.746 178.084 177.300 0.063 0.000 1.153 235 P CA 1.027 64.145 63.100 0.031 0.000 0.777 235 P CB -0.059 31.636 31.700 -0.009 0.000 0.794 236 S N -2.766 112.989 115.700 0.092 0.000 2.664 236 S HA 0.384 4.854 4.470 0.000 0.000 0.245 236 S C -0.209 174.575 174.600 0.308 0.000 1.019 236 S CA -0.568 57.718 58.200 0.144 0.000 0.996 236 S CB -0.684 62.575 63.200 0.099 0.000 0.878 236 S HN -0.002 nan 8.310 nan 0.000 0.493 237 F N 0.833 120.873 119.950 0.151 0.000 2.654 237 F HA 0.604 5.131 4.527 0.000 0.000 0.314 237 F C -2.080 173.905 175.800 0.307 0.000 1.116 237 F CA -1.049 57.098 58.000 0.244 0.000 1.017 237 F CB 1.312 40.536 39.000 0.373 0.000 1.285 237 F HN 0.181 nan 8.300 nan 0.000 0.448 238 Y N 4.910 124.870 120.300 -0.567 0.000 2.433 238 Y HA 0.550 5.100 4.550 0.000 0.000 0.337 238 Y C -1.803 173.745 175.900 -0.588 0.000 1.026 238 Y CA -0.632 57.253 58.100 -0.358 0.000 1.037 238 Y CB 1.279 39.612 38.460 -0.212 0.000 1.245 238 Y HN 0.762 nan 8.280 nan 0.000 0.443 239 H N 3.540 122.113 119.070 -0.828 0.000 2.934 239 H HA 0.704 5.261 4.556 0.000 0.000 0.340 239 H C -0.849 173.935 175.328 -0.907 0.000 1.008 239 H CA -0.160 55.471 56.048 -0.695 0.000 1.317 239 H CB 1.603 31.052 29.762 -0.522 0.000 1.670 239 H HN 0.935 nan 8.280 nan 0.000 0.516 240 G N 2.695 110.947 108.800 -0.913 0.000 2.733 240 G HA2 0.505 4.465 3.960 0.000 0.000 0.288 240 G HA3 0.505 4.465 3.960 0.000 0.000 0.288 240 G C -2.099 172.722 174.900 -0.132 0.000 1.373 240 G CA -0.766 44.144 45.100 -0.317 0.000 0.895 240 G HN 0.450 nan 8.290 nan 0.000 0.479 241 F N -0.280 119.719 119.950 0.082 0.000 2.619 241 F HA 0.763 5.290 4.527 0.000 0.000 0.308 241 F C -2.046 173.770 175.800 0.027 0.000 1.097 241 F CA -1.222 56.703 58.000 -0.126 0.000 0.953 241 F CB 2.325 41.046 39.000 -0.465 0.000 1.287 241 F HN 0.607 nan 8.300 nan 0.000 0.446 242 Y N 3.028 122.583 120.300 -1.241 0.000 2.436 242 Y HA 0.529 5.079 4.550 0.000 0.000 0.327 242 Y C -1.465 173.804 175.900 -1.051 0.000 1.138 242 Y CA -0.392 57.145 58.100 -0.939 0.000 1.042 242 Y CB 1.964 39.940 38.460 -0.807 0.000 1.302 242 Y HN 0.791 nan 8.280 nan 0.000 0.439 243 T N 4.323 118.246 114.554 -1.053 0.000 2.952 243 T HA 0.318 4.668 4.350 0.000 0.000 0.305 243 T C -1.223 173.087 174.700 -0.650 0.000 1.064 243 T CA -0.479 61.238 62.100 -0.638 0.000 1.008 243 T CB 0.952 69.667 68.868 -0.255 0.000 1.078 243 T HN 0.696 nan 8.240 nan 0.000 0.459 244 N N 2.392 120.870 118.700 -0.371 0.000 2.377 244 N HA 0.313 5.053 4.740 0.000 0.000 0.259 244 N C 0.575 176.059 175.510 -0.043 0.000 1.332 244 N CA -0.085 52.863 53.050 -0.171 0.000 0.877 244 N CB 0.546 38.995 38.487 -0.064 0.000 1.299 244 N HN 0.759 nan 8.380 nan 0.000 0.501 245 G N -0.686 108.090 108.800 -0.040 0.000 2.683 245 G HA2 0.144 4.104 3.960 0.000 0.000 0.260 245 G HA3 0.144 4.104 3.960 0.000 0.000 0.260 245 G C -0.201 174.702 174.900 0.006 0.000 1.238 245 G CA -0.175 44.918 45.100 -0.011 0.000 0.934 245 G HN 0.230 nan 8.290 nan 0.000 0.534 246 T N 0.622 115.177 114.554 0.002 0.000 2.928 246 T HA 0.423 4.773 4.350 0.000 0.000 0.305 246 T C 0.829 175.525 174.700 -0.007 0.000 1.035 246 T CA 0.290 62.392 62.100 0.002 0.000 1.145 246 T CB 0.960 69.824 68.868 -0.006 0.000 0.963 246 T HN 0.838 nan 8.240 nan 0.000 0.545 247 A N 2.037 124.856 122.820 -0.002 0.000 2.445 247 A HA 0.583 4.903 4.320 0.000 0.000 0.242 247 A C 1.080 178.611 177.584 -0.087 0.000 1.075 247 A CA 0.091 52.100 52.037 -0.046 0.000 0.777 247 A CB -0.292 18.709 19.000 0.002 0.000 1.013 247 A HN 1.615 nan 8.150 nan 0.000 0.493 248 G N 1.160 109.863 108.800 -0.161 0.000 2.243 248 G HA2 0.257 4.217 3.960 0.000 0.000 0.231 248 G HA3 0.257 4.217 3.960 0.000 0.000 0.231 248 G C -0.547 174.038 174.900 -0.526 0.000 2.559 248 G CA -0.333 44.565 45.100 -0.338 0.000 1.110 248 G HN 1.463 nan 8.290 nan 0.000 0.618 249 L N 3.501 124.558 121.223 -0.278 0.000 2.615 249 L HA 0.324 4.664 4.340 0.000 0.000 0.271 249 L C 0.136 176.867 176.870 -0.231 0.000 1.183 249 L CA -0.156 54.563 54.840 -0.201 0.000 0.933 249 L CB 0.087 42.103 42.059 -0.072 0.000 1.199 249 L HN 0.495 nan 8.230 nan 0.000 0.487 250 H N 3.816 122.919 119.070 0.056 0.000 2.489 250 H HA 0.405 4.961 4.556 0.000 0.000 0.322 250 H C -0.535 174.842 175.328 0.081 0.000 1.091 250 H CA -0.607 55.463 56.048 0.036 0.000 1.291 250 H CB 1.575 31.365 29.762 0.046 0.000 1.436 250 H HN 0.610 nan 8.280 nan 0.000 0.480 251 S N 2.567 118.335 115.700 0.113 0.000 2.500 251 S HA 0.145 4.616 4.470 0.000 0.000 0.301 251 S C -0.795 173.781 174.600 -0.040 0.000 1.092 251 S CA -0.724 57.521 58.200 0.075 0.000 1.030 251 S CB 1.464 64.660 63.200 -0.008 0.000 1.031 251 S HN 0.530 nan 8.310 nan 0.000 0.483 252 Y N 3.976 124.230 120.300 -0.076 0.000 2.452 252 Y HA 0.553 5.104 4.550 0.000 0.000 0.348 252 Y C -0.648 174.993 175.900 -0.432 0.000 0.985 252 Y CA -0.169 57.813 58.100 -0.196 0.000 1.214 252 Y CB 0.067 38.595 38.460 0.113 0.000 1.136 252 Y HN 0.516 nan 8.280 nan 0.000 0.523 253 I N 5.753 125.815 120.570 -0.846 0.000 2.569 253 I HA 0.369 4.539 4.170 0.000 0.000 0.296 253 I C -0.943 174.558 176.117 -1.027 0.000 1.028 253 I CA -0.710 60.056 61.300 -0.890 0.000 1.082 253 I CB 1.650 39.081 38.000 -0.949 0.000 1.264 253 I HN 0.527 nan 8.210 nan 0.000 0.429 254 c N 3.401 121.620 118.600 -0.635 0.000 2.455 254 c HA 0.482 5.052 4.570 0.000 0.000 0.320 254 c C -0.507 173.340 174.090 -0.405 0.000 1.226 254 c CA -0.713 55.299 56.329 -0.529 0.000 1.569 254 c CB 1.244 43.503 42.510 -0.419 0.000 2.200 254 c HN 0.607 nan 8.230 nan 0.000 0.491 255 D N 0.713 120.910 120.400 -0.339 0.000 2.181 255 D HA 0.438 5.078 4.640 0.000 0.000 0.248 255 D C -1.113 174.855 176.300 -0.554 0.000 1.020 255 D CA -0.019 53.855 54.000 -0.210 0.000 0.891 255 D CB 1.082 41.905 40.800 0.038 0.000 1.187 255 D HN 0.500 nan 8.370 nan 0.000 0.443 256 Y N 0.682 121.001 120.300 0.032 0.000 2.326 256 Y HA 0.378 4.928 4.550 0.000 0.000 0.331 256 Y C -0.008 175.880 175.900 -0.019 0.000 0.962 256 Y CA -0.736 57.384 58.100 0.033 0.000 1.167 256 Y CB 1.121 39.603 38.460 0.038 0.000 1.148 256 Y HN 0.012 nan 8.280 nan 0.000 0.463 257 L N 2.740 124.004 121.223 0.068 0.000 2.334 257 L HA 0.523 4.863 4.340 0.000 0.000 0.275 257 L C -0.089 176.822 176.870 0.068 0.000 1.036 257 L CA -0.983 53.885 54.840 0.046 0.000 0.807 257 L CB 1.935 44.026 42.059 0.054 0.000 1.231 257 L HN 0.567 nan 8.230 nan 0.000 0.438 258 E N 3.017 123.259 120.200 0.070 0.000 2.146 258 E HA 0.517 4.867 4.350 0.000 0.000 0.282 258 E C -1.254 175.366 176.600 0.034 0.000 0.989 258 E CA -0.416 56.015 56.400 0.053 0.000 0.799 258 E CB 0.982 30.707 29.700 0.042 0.000 1.088 258 E HN 0.478 nan 8.360 nan 0.000 0.397 259 M N 3.523 123.112 119.600 -0.019 0.000 2.457 259 M HA 0.374 4.854 4.480 0.000 0.000 0.300 259 M C -0.613 175.710 176.300 0.039 0.000 1.141 259 M CA -0.908 54.298 55.300 -0.156 0.000 0.901 259 M CB 2.408 34.739 32.600 -0.449 0.000 1.687 259 M HN 0.258 nan 8.290 nan 0.000 0.449 260 K N 2.662 123.113 120.400 0.085 0.000 2.202 260 K HA 0.366 4.687 4.320 0.000 0.000 0.264 260 K C -2.278 174.466 176.600 0.240 0.000 1.010 260 K CA -1.360 55.023 56.287 0.160 0.000 0.940 260 K CB 0.209 32.781 32.500 0.119 0.000 0.983 260 K HN 0.293 nan 8.250 nan 0.000 0.475 261 P HA 0.023 nan 4.420 nan 0.000 0.268 261 P C 0.001 177.359 177.300 0.098 0.000 1.208 261 P CA 0.185 63.413 63.100 0.214 0.000 0.777 261 P CB 0.752 32.572 31.700 0.200 0.000 0.875 262 G N -0.178 108.648 108.800 0.044 0.000 2.357 262 G HA2 0.178 4.138 3.960 0.000 0.000 0.289 262 G HA3 0.178 4.138 3.960 0.000 0.000 0.289 262 G C -1.754 173.030 174.900 -0.194 0.000 1.302 262 G CA -0.690 44.338 45.100 -0.120 0.000 0.936 262 G HN 0.414 nan 8.290 nan 0.000 0.513 263 V N 0.807 120.494 119.914 -0.379 0.000 2.427 263 V HA 0.721 4.841 4.120 0.000 0.000 0.286 263 V C -0.677 175.025 176.094 -0.655 0.000 1.034 263 V CA -0.295 61.787 62.300 -0.364 0.000 0.893 263 V CB 0.758 32.436 31.823 -0.242 0.000 0.982 263 V HN 0.632 nan 8.190 nan 0.000 0.452 264 Y N 2.298 122.224 120.300 -0.624 0.000 2.605 264 Y HA 0.535 5.086 4.550 0.000 0.000 0.343 264 Y C 0.198 175.712 175.900 -0.643 0.000 1.036 264 Y CA -1.059 56.621 58.100 -0.700 0.000 1.065 264 Y CB 1.884 39.654 38.460 -1.151 0.000 1.288 264 Y HN 0.498 nan 8.280 nan 0.000 0.481 265 N N 0.607 119.240 118.700 -0.111 0.000 2.443 265 N HA 0.683 5.424 4.740 0.000 0.000 0.295 265 N C -1.246 174.415 175.510 0.251 0.000 1.076 265 N CA -0.618 52.446 53.050 0.023 0.000 0.919 265 N CB 1.727 40.239 38.487 0.041 0.000 1.176 265 N HN 0.710 nan 8.380 nan 0.000 0.487 266 A N 1.061 124.068 122.820 0.313 0.000 2.288 266 A HA 0.705 5.025 4.320 0.000 0.000 0.320 266 A C -0.544 177.048 177.584 0.014 0.000 1.217 266 A CA -0.343 51.880 52.037 0.310 0.000 0.840 266 A CB 0.348 19.543 19.000 0.325 0.000 1.179 266 A HN 0.524 nan 8.150 nan 0.000 0.504 267 T N 1.485 115.923 114.554 -0.193 0.000 2.886 267 T HA 0.502 4.853 4.350 0.000 0.000 0.292 267 T C -0.063 174.327 174.700 -0.518 0.000 1.012 267 T CA -0.295 61.527 62.100 -0.463 0.000 0.982 267 T CB 1.589 69.989 68.868 -0.781 0.000 1.018 267 T HN 0.688 nan 8.240 nan 0.000 0.451 268 T N 1.016 115.396 114.554 -0.291 0.000 2.922 268 T HA 0.473 4.823 4.350 0.000 0.000 0.285 268 T C 0.477 175.086 174.700 -0.152 0.000 1.005 268 T CA -0.594 61.458 62.100 -0.079 0.000 1.061 268 T CB 0.195 69.115 68.868 0.088 0.000 1.007 268 T HN 0.470 nan 8.240 nan 0.000 0.502 269 F N 1.844 121.902 119.950 0.181 0.000 2.710 269 F HA 0.314 4.842 4.527 0.000 0.000 0.298 269 F C 2.007 177.898 175.800 0.152 0.000 1.137 269 F CA 0.597 58.730 58.000 0.222 0.000 1.444 269 F CB 0.479 39.708 39.000 0.383 0.000 1.111 269 F HN 0.811 nan 8.300 nan 0.000 0.580 270 G N -0.792 108.153 108.800 0.241 0.000 4.040 270 G HA2 -0.121 3.840 3.960 0.000 0.000 0.192 270 G HA3 -0.121 3.840 3.960 0.000 0.000 0.192 270 G C 0.976 175.904 174.900 0.047 0.000 0.963 270 G CA -0.035 45.133 45.100 0.112 0.000 0.886 270 G HN 0.059 nan 8.290 nan 0.000 0.333 271 K N -0.240 120.124 120.400 -0.059 0.000 2.387 271 K HA 0.541 4.861 4.320 0.000 0.000 0.197 271 K C -0.294 175.910 176.600 -0.660 0.000 1.127 271 K CA 0.055 56.070 56.287 -0.454 0.000 0.950 271 K CB 0.175 32.099 32.500 -0.961 0.000 1.017 271 K HN 0.248 nan 8.250 nan 0.000 0.519 272 F N 0.365 120.318 119.950 0.004 0.000 2.561 272 F HA 0.564 5.091 4.527 0.001 0.000 0.321 272 F C -0.622 175.187 175.800 0.014 0.000 1.065 272 F CA -1.177 56.740 58.000 -0.139 0.000 0.934 272 F CB 1.895 40.645 39.000 -0.418 0.000 1.215 272 F HN -0.253 nan 8.300 nan 0.000 0.471 273 L N 3.975 125.156 121.223 -0.070 0.000 2.505 273 L HA 0.710 5.051 4.340 0.000 0.000 0.259 273 L C -1.595 174.921 176.870 -0.590 0.000 0.952 273 L CA -0.736 53.921 54.840 -0.306 0.000 0.840 273 L CB 2.243 44.239 42.059 -0.104 0.000 1.358 273 L HN 0.691 nan 8.230 nan 0.000 0.409 274 I N 1.050 121.100 120.570 -0.866 0.000 2.603 274 I HA 0.683 4.854 4.170 0.000 0.000 0.300 274 I C -1.475 174.542 176.117 -0.166 0.000 1.017 274 I CA -0.646 60.316 61.300 -0.562 0.000 1.098 274 I CB 1.985 39.543 38.000 -0.738 0.000 1.279 274 I HN 0.680 nan 8.210 nan 0.000 0.437 275 Y N 2.689 122.845 120.300 -0.241 0.000 2.512 275 Y HA 0.858 5.408 4.550 0.000 0.000 0.348 275 Y C -3.089 172.569 175.900 -0.403 0.000 0.990 275 Y CA -3.025 54.864 58.100 -0.351 0.000 1.033 275 Y CB 1.334 39.640 38.460 -0.257 0.000 1.259 275 Y HN 0.371 nan 8.280 nan 0.000 0.461 276 P HA 0.175 nan 4.420 nan 0.000 0.282 276 P C 0.144 177.259 177.300 -0.309 0.000 1.249 276 P CA -0.294 62.530 63.100 -0.460 0.000 0.806 276 P CB 1.977 33.346 31.700 -0.553 0.000 0.984 277 T N -1.568 112.839 114.554 -0.246 0.000 3.003 277 T HA 0.295 4.645 4.350 0.000 0.000 0.261 277 T C 0.361 174.980 174.700 -0.135 0.000 1.003 277 T CA 0.004 62.019 62.100 -0.143 0.000 0.917 277 T CB 0.127 68.910 68.868 -0.141 0.000 1.084 277 T HN 0.358 nan 8.240 nan 0.000 0.522 278 K N 1.001 121.298 120.400 -0.172 0.000 2.536 278 K HA 0.687 5.008 4.320 0.000 0.000 0.269 278 K C -1.306 175.198 176.600 -0.161 0.000 0.965 278 K CA -0.814 55.372 56.287 -0.168 0.000 0.860 278 K CB 2.385 34.757 32.500 -0.214 0.000 1.423 278 K HN 0.224 nan 8.250 nan 0.000 0.438 279 S N -0.179 115.441 115.700 -0.134 0.000 2.638 279 S HA 0.476 4.947 4.470 0.000 0.000 0.274 279 S C -1.581 172.944 174.600 -0.124 0.000 1.157 279 S CA -0.892 57.278 58.200 -0.050 0.000 0.826 279 S CB 0.552 63.819 63.200 0.111 0.000 1.139 279 S HN 0.499 nan 8.310 nan 0.000 0.474 280 Y N 0.763 121.114 120.300 0.085 0.000 2.425 280 Y HA 0.431 4.982 4.550 0.001 0.000 0.347 280 Y C 0.937 176.850 175.900 0.021 0.000 0.976 280 Y CA -0.472 57.663 58.100 0.058 0.000 1.190 280 Y CB 0.835 39.315 38.460 0.032 0.000 1.136 280 Y HN 0.916 nan 8.280 nan 0.000 0.517 281 c N 7.283 125.945 118.600 0.103 0.000 2.499 281 c HA 0.649 5.219 4.570 0.000 0.000 0.386 281 c C -0.337 173.726 174.090 -0.045 0.000 1.293 281 c CA -0.681 55.587 56.329 -0.102 0.000 1.884 281 c CB -1.558 40.922 42.510 -0.049 0.000 2.509 281 c HN 0.846 nan 8.230 nan 0.000 0.566 282 M N 5.887 125.412 119.600 -0.125 0.000 2.446 282 M HA 0.386 4.866 4.480 0.000 0.000 0.294 282 M C -0.735 175.530 176.300 -0.059 0.000 1.158 282 M CA -0.482 54.791 55.300 -0.046 0.000 0.899 282 M CB 2.088 34.675 32.600 -0.022 0.000 1.687 282 M HN 0.799 nan 8.290 nan 0.000 0.455 283 D N 0.692 121.083 120.400 -0.015 0.000 2.511 283 D HA 0.475 5.116 4.640 0.000 0.000 0.276 283 D C -0.716 175.586 176.300 0.004 0.000 1.220 283 D CA -0.320 53.675 54.000 -0.008 0.000 1.077 283 D CB 0.638 41.442 40.800 0.007 0.000 1.126 283 D HN 0.434 nan 8.370 nan 0.000 0.583 284 T N -0.086 114.475 114.554 0.012 0.000 2.824 284 T HA 0.453 4.803 4.350 0.000 0.000 0.282 284 T C -0.136 174.581 174.700 0.029 0.000 0.993 284 T CA -0.678 61.433 62.100 0.018 0.000 0.967 284 T CB 0.894 69.772 68.868 0.016 0.000 0.960 284 T HN 0.281 nan 8.240 nan 0.000 0.441 285 M N 2.462 122.083 119.600 0.036 0.000 2.444 285 M HA 0.419 4.899 4.480 0.000 0.000 0.319 285 M C 0.993 177.329 176.300 0.060 0.000 1.183 285 M CA -0.990 54.341 55.300 0.052 0.000 1.032 285 M CB 0.728 33.367 32.600 0.064 0.000 1.569 285 M HN 0.355 nan 8.290 nan 0.000 0.468 286 N N 0.516 119.264 118.700 0.080 0.000 2.106 286 N HA -0.085 4.656 4.740 0.000 0.000 0.188 286 N C -0.283 175.313 175.510 0.143 0.000 1.029 286 N CA 1.316 54.423 53.050 0.096 0.000 0.848 286 N CB -0.053 38.490 38.487 0.093 0.000 1.007 286 N HN 0.590 nan 8.380 nan 0.000 0.423 287 Y N 1.606 121.910 120.300 0.007 0.000 2.385 287 Y HA 0.188 4.738 4.550 0.000 0.000 0.341 287 Y C -0.222 175.673 175.900 -0.008 0.000 0.965 287 Y CA -0.722 57.380 58.100 0.002 0.000 1.180 287 Y CB 0.572 39.031 38.460 -0.001 0.000 1.139 287 Y HN -0.163 nan 8.280 nan 0.000 0.502 288 T N 5.872 120.271 114.554 -0.257 0.000 2.867 288 T HA 0.187 4.537 4.350 0.000 0.000 0.297 288 T C -0.477 173.971 174.700 -0.421 0.000 0.989 288 T CA 0.063 62.009 62.100 -0.257 0.000 1.159 288 T CB 0.121 68.875 68.868 -0.190 0.000 0.928 288 T HN 0.392 nan 8.240 nan 0.000 0.538 289 V N 7.671 127.435 119.914 -0.249 0.000 2.443 289 V HA 0.322 4.443 4.120 0.000 0.000 0.293 289 V C -2.166 173.838 176.094 -0.151 0.000 1.021 289 V CA -2.207 59.904 62.300 -0.315 0.000 0.848 289 V CB 1.708 33.325 31.823 -0.343 0.000 0.998 289 V HN 0.680 nan 8.190 nan 0.000 0.424 290 P HA 0.073 nan 4.420 nan 0.000 0.265 290 P C -0.041 177.340 177.300 0.134 0.000 1.193 290 P CA 0.361 63.502 63.100 0.068 0.000 0.765 290 P CB 0.668 32.439 31.700 0.117 0.000 0.823 291 V N 1.464 121.479 119.914 0.168 0.000 3.214 291 V HA 0.334 4.454 4.120 0.000 0.000 0.306 291 V C -0.047 176.155 176.094 0.179 0.000 1.078 291 V CA -0.364 62.083 62.300 0.244 0.000 1.077 291 V CB 0.246 32.296 31.823 0.378 0.000 1.121 291 V HN 0.431 nan 8.190 nan 0.000 0.468 292 Q N 1.051 121.007 119.800 0.259 0.000 2.353 292 Q HA 0.785 5.126 4.340 0.000 0.000 0.268 292 Q C -0.767 175.382 176.000 0.248 0.000 1.045 292 Q CA -0.555 55.383 55.803 0.224 0.000 0.811 292 Q CB 2.127 31.076 28.738 0.351 0.000 1.305 292 Q HN 1.204 nan 8.270 nan 0.000 0.447 293 A N 2.026 124.923 122.820 0.129 0.000 2.398 293 A HA 0.683 5.003 4.320 0.000 0.000 0.301 293 A C -1.062 176.702 177.584 0.300 0.000 1.041 293 A CA -0.530 51.619 52.037 0.187 0.000 0.711 293 A CB 1.335 20.230 19.000 -0.177 0.000 1.240 293 A HN 0.465 nan 8.150 nan 0.000 0.420 294 V N 2.427 122.558 119.914 0.361 0.000 2.483 294 V HA 0.353 4.473 4.120 0.000 0.000 0.295 294 V C 0.365 176.694 176.094 0.391 0.000 1.035 294 V CA -0.665 61.791 62.300 0.260 0.000 0.896 294 V CB 1.577 33.425 31.823 0.042 0.000 0.986 294 V HN 1.034 nan 8.190 nan 0.000 0.447 295 Q N 3.015 122.974 119.800 0.266 0.000 2.269 295 Q HA 0.031 4.371 4.340 0.000 0.000 0.300 295 Q C -0.017 176.226 176.000 0.404 0.000 1.070 295 Q CA 0.911 56.937 55.803 0.371 0.000 0.957 295 Q CB 0.679 29.566 28.738 0.249 0.000 1.131 295 Q HN 0.845 nan 8.270 nan 0.000 0.377 296 S N 5.917 121.774 115.700 0.261 0.000 2.601 296 S HA 0.662 5.132 4.470 0.000 0.000 0.312 296 S C -0.672 173.869 174.600 -0.098 0.000 1.107 296 S CA -0.766 57.471 58.200 0.062 0.000 1.129 296 S CB -0.602 62.533 63.200 -0.108 0.000 0.982 296 S HN 0.581 nan 8.310 nan 0.000 0.469 297 I N 0.561 121.063 120.570 -0.114 0.000 3.174 297 I HA 0.764 4.934 4.170 0.000 0.000 0.313 297 I C -1.032 174.887 176.117 -0.329 0.000 1.155 297 I CA -1.642 59.552 61.300 -0.176 0.000 0.977 297 I CB 1.331 39.362 38.000 0.051 0.000 1.248 297 I HN 0.501 nan 8.210 nan 0.000 0.453 298 W N 1.448 122.661 121.300 -0.144 0.000 2.332 298 W HA 0.566 5.226 4.660 0.000 0.000 0.351 298 W C 0.865 177.300 176.519 -0.141 0.000 1.195 298 W CA -0.642 56.546 57.345 -0.262 0.000 1.334 298 W CB 1.468 30.791 29.460 -0.228 0.000 1.206 298 W HN 0.685 nan 8.180 nan 0.000 0.637 299 S N -0.138 115.656 115.700 0.156 0.000 2.580 299 S HA -0.064 4.406 4.470 0.000 0.000 0.261 299 S C 0.643 175.319 174.600 0.125 0.000 1.366 299 S CA -0.089 58.215 58.200 0.172 0.000 0.996 299 S CB 0.653 63.933 63.200 0.133 0.000 0.902 299 S HN 0.655 nan 8.310 nan 0.000 0.566 300 E N 0.536 120.800 120.200 0.107 0.000 2.478 300 E HA -0.076 4.274 4.350 0.000 0.000 0.198 300 E C 1.142 177.769 176.600 0.046 0.000 1.046 300 E CA 0.323 56.772 56.400 0.082 0.000 0.870 300 E CB -0.224 29.520 29.700 0.074 0.000 0.818 300 E HN 0.521 nan 8.360 nan 0.000 0.527 301 N N 0.837 119.544 118.700 0.013 0.000 2.453 301 N HA -0.064 4.677 4.740 0.000 0.000 0.183 301 N C 0.183 175.665 175.510 -0.046 0.000 1.041 301 N CA 0.880 53.916 53.050 -0.023 0.000 0.900 301 N CB 0.172 38.625 38.487 -0.056 0.000 0.961 301 N HN 0.139 nan 8.380 nan 0.000 0.443 302 R N 0.132 120.596 120.500 -0.060 0.000 2.854 302 R HA 0.336 4.676 4.340 0.000 0.000 0.271 302 R C -0.340 176.020 176.300 0.100 0.000 0.996 302 R CA -0.656 55.401 56.100 -0.072 0.000 0.961 302 R CB 1.511 31.498 30.300 -0.521 0.000 1.182 302 R HN 0.022 nan 8.270 nan 0.000 0.479 303 Q N 1.021 120.928 119.800 0.179 0.000 2.293 303 Q HA 0.220 4.560 4.340 0.000 0.000 0.263 303 Q C -0.503 175.678 176.000 0.303 0.000 1.002 303 Q CA 0.166 56.095 55.803 0.211 0.000 0.910 303 Q CB 1.453 30.304 28.738 0.189 0.000 1.185 303 Q HN 0.464 nan 8.270 nan 0.000 0.401 304 S N 1.621 117.465 115.700 0.239 0.000 2.767 304 S HA 0.472 4.942 4.470 0.000 0.000 0.300 304 S C -0.702 173.992 174.600 0.158 0.000 1.123 304 S CA -0.893 57.431 58.200 0.206 0.000 0.992 304 S CB 1.076 64.363 63.200 0.146 0.000 1.138 304 S HN 0.711 nan 8.310 nan 0.000 0.550 305 D N -1.288 119.185 120.400 0.122 0.000 2.566 305 D HA 0.432 5.072 4.640 0.000 0.000 0.254 305 D C -1.039 175.304 176.300 0.072 0.000 1.090 305 D CA -0.596 53.466 54.000 0.103 0.000 1.034 305 D CB 0.569 41.438 40.800 0.115 0.000 1.434 305 D HN 0.296 nan 8.370 nan 0.000 0.509 306 D N -1.125 119.306 120.400 0.053 0.000 2.738 306 D HA 0.358 4.999 4.640 0.000 0.000 0.246 306 D C 1.282 177.560 176.300 -0.038 0.000 1.270 306 D CA -0.161 53.854 54.000 0.025 0.000 0.833 306 D CB 0.024 40.843 40.800 0.031 0.000 1.040 306 D HN 0.466 nan 8.370 nan 0.000 0.487 307 A N 0.409 123.211 122.820 -0.031 0.000 1.917 307 A HA -0.180 4.140 4.320 0.000 0.000 0.219 307 A C 1.964 179.474 177.584 -0.123 0.000 1.182 307 A CA 0.933 52.931 52.037 -0.064 0.000 0.633 307 A CB -0.382 18.587 19.000 -0.051 0.000 0.819 307 A HN 0.400 nan 8.150 nan 0.000 0.448 308 I N -0.077 120.406 120.570 -0.145 0.000 2.252 308 I HA -0.162 4.009 4.170 0.000 0.000 0.245 308 I C 2.697 178.566 176.117 -0.414 0.000 1.102 308 I CA 1.432 62.638 61.300 -0.157 0.000 1.385 308 I CB -2.078 35.914 38.000 -0.012 0.000 1.064 308 I HN 0.339 nan 8.210 nan 0.000 0.414 309 G N 0.182 108.596 108.800 -0.642 0.000 2.422 309 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 309 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 309 G C 1.574 176.121 174.900 -0.589 0.000 1.146 309 G CA 0.292 44.679 45.100 -1.188 0.000 0.769 309 G HN 0.451 nan 8.290 nan 0.000 0.547 310 Q N -0.098 119.526 119.800 -0.294 0.000 2.172 310 Q HA 0.135 4.475 4.340 0.000 0.000 0.200 310 Q C 2.875 178.808 176.000 -0.112 0.000 0.964 310 Q CA 0.994 56.700 55.803 -0.161 0.000 0.855 310 Q CB -0.077 28.610 28.738 -0.086 0.000 0.918 310 Q HN 0.501 nan 8.270 nan 0.000 0.444 311 A N 0.044 122.812 122.820 -0.086 0.000 1.943 311 A HA -0.041 4.279 4.320 0.000 0.000 0.213 311 A C 1.221 178.916 177.584 0.186 0.000 1.181 311 A CA 0.163 52.237 52.037 0.063 0.000 0.653 311 A CB -0.106 18.939 19.000 0.075 0.000 0.833 311 A HN 0.433 nan 8.150 nan 0.000 0.451 312 c N 2.851 121.447 118.600 -0.007 0.000 2.218 312 c HA 0.514 5.084 4.570 0.000 0.000 0.353 312 c C -0.395 173.512 174.090 -0.306 0.000 1.070 312 c CA -0.900 55.341 56.329 -0.147 0.000 1.497 312 c CB -1.808 40.523 42.510 -0.299 0.000 1.951 312 c HN 0.257 nan 8.230 nan 0.000 0.493 313 K N 3.196 123.301 120.400 -0.493 0.000 2.259 313 K HA 0.366 4.686 4.320 0.000 0.000 0.249 313 K C 0.041 176.220 176.600 -0.702 0.000 0.942 313 K CA -0.182 55.809 56.287 -0.493 0.000 0.816 313 K CB 1.931 34.233 32.500 -0.331 0.000 1.155 313 K HN 0.597 nan 8.250 nan 0.000 0.428 314 S N 2.143 117.618 115.700 -0.376 0.000 2.558 314 S HA 0.083 4.554 4.470 0.000 0.000 0.288 314 S C -1.494 172.941 174.600 -0.274 0.000 1.318 314 S CA -0.643 57.390 58.200 -0.278 0.000 1.056 314 S CB 0.241 63.359 63.200 -0.137 0.000 0.853 314 S HN 0.343 nan 8.310 nan 0.000 0.505 315 P HA 0.190 nan 4.420 nan 0.000 0.268 315 P C 0.043 177.312 177.300 -0.051 0.000 1.329 315 P CA 0.105 63.156 63.100 -0.080 0.000 0.899 315 P CB -0.198 31.507 31.700 0.008 0.000 1.378 316 Y N -2.299 117.995 120.300 -0.010 0.000 2.478 316 Y HA 0.482 5.032 4.550 0.001 0.000 0.261 316 Y C 0.565 176.458 175.900 -0.011 0.000 1.127 316 Y CA -1.226 56.868 58.100 -0.011 0.000 1.288 316 Y CB -0.667 37.788 38.460 -0.009 0.000 1.084 316 Y HN -0.084 nan 8.280 nan 0.000 0.530 317 c N 1.496 119.937 118.600 -0.265 0.000 2.782 317 c HA 0.640 5.210 4.570 0.000 0.000 0.328 317 c C -0.849 173.110 174.090 -0.219 0.000 1.145 317 c CA -1.308 54.905 56.329 -0.194 0.000 1.358 317 c CB 0.393 42.745 42.510 -0.264 0.000 1.841 317 c HN 0.337 nan 8.230 nan 0.000 0.477 318 I N 5.600 126.071 120.570 -0.165 0.000 2.307 318 I HA 0.301 4.472 4.170 0.000 0.000 0.289 318 I C -0.429 175.448 176.117 -0.401 0.000 1.021 318 I CA -0.203 60.940 61.300 -0.262 0.000 1.224 318 I CB 0.678 38.527 38.000 -0.251 0.000 1.376 318 I HN 0.525 nan 8.210 nan 0.000 0.470 319 F N 8.093 127.743 119.950 -0.499 0.000 2.411 319 F HA 0.388 4.915 4.527 -0.000 0.000 0.350 319 F C -0.919 174.573 175.800 -0.513 0.000 1.114 319 F CA -0.795 56.959 58.000 -0.409 0.000 1.135 319 F CB 0.406 39.275 39.000 -0.219 0.000 1.120 319 F HN 0.220 nan 8.300 nan 0.000 0.495 320 Y N 5.194 125.186 120.300 -0.514 0.000 2.491 320 Y HA 0.270 4.820 4.550 0.000 0.000 0.334 320 Y C 0.423 175.818 175.900 -0.843 0.000 0.969 320 Y CA -1.005 56.737 58.100 -0.596 0.000 1.241 320 Y CB 0.039 38.175 38.460 -0.541 0.000 1.105 320 Y HN 0.523 nan 8.280 nan 0.000 0.503 321 N N 2.684 120.897 118.700 -0.811 0.000 2.467 321 N HA 0.130 4.870 4.740 0.000 0.000 0.262 321 N C -0.497 174.972 175.510 -0.068 0.000 1.234 321 N CA -0.300 52.405 53.050 -0.575 0.000 0.952 321 N CB 0.729 39.053 38.487 -0.273 0.000 1.158 321 N HN 0.495 nan 8.380 nan 0.000 0.463 322 K N -0.032 120.375 120.400 0.011 0.000 2.249 322 K HA 0.123 4.443 4.320 0.000 0.000 0.280 322 K C 0.849 177.470 176.600 0.035 0.000 1.033 322 K CA -0.161 56.160 56.287 0.058 0.000 0.946 322 K CB 0.747 33.304 32.500 0.094 0.000 1.005 322 K HN 0.682 nan 8.250 nan 0.000 0.469 323 T N -0.620 113.935 114.554 0.001 0.000 3.037 323 T HA 0.113 4.463 4.350 0.000 0.000 0.251 323 T C 0.419 175.116 174.700 -0.006 0.000 1.079 323 T CA 0.161 62.246 62.100 -0.025 0.000 1.067 323 T CB 0.260 69.075 68.868 -0.088 0.000 0.948 323 T HN 0.339 nan 8.240 nan 0.000 0.496 324 K N 1.431 121.834 120.400 0.006 0.000 2.306 324 K HA 0.580 4.900 4.320 0.000 0.000 0.236 324 K C -2.970 173.657 176.600 0.046 0.000 1.013 324 K CA -2.586 53.709 56.287 0.014 0.000 0.857 324 K CB 1.057 33.553 32.500 -0.006 0.000 1.214 324 K HN -0.059 nan 8.250 nan 0.000 0.449 325 P HA -0.048 nan 4.420 nan 0.000 0.271 325 P C -0.998 176.371 177.300 0.114 0.000 1.233 325 P CA -0.077 63.082 63.100 0.099 0.000 0.789 325 P CB 0.216 31.969 31.700 0.088 0.000 0.951 326 Y N 1.513 121.853 120.300 0.066 0.000 2.537 326 Y HA 0.273 4.823 4.550 0.000 0.000 0.339 326 Y C -0.246 175.688 175.900 0.056 0.000 1.066 326 Y CA 0.613 58.755 58.100 0.070 0.000 1.357 326 Y CB -0.281 38.234 38.460 0.090 0.000 1.175 326 Y HN 0.098 nan 8.280 nan 0.000 0.525 327 L N 6.048 127.208 121.223 -0.105 0.000 2.491 327 L HA 0.527 4.867 4.340 0.000 0.000 0.267 327 L C -0.620 176.190 176.870 -0.099 0.000 0.971 327 L CA -0.679 54.145 54.840 -0.026 0.000 0.857 327 L CB 1.842 43.888 42.059 -0.020 0.000 1.226 327 L HN 0.693 nan 8.230 nan 0.000 0.408 328 A N 3.842 126.663 122.820 0.002 0.000 3.218 328 A HA 0.520 4.840 4.320 0.000 0.000 0.321 328 A C -1.733 175.869 177.584 0.030 0.000 1.012 328 A CA -0.964 51.081 52.037 0.013 0.000 0.948 328 A CB -0.109 18.959 19.000 0.114 0.000 1.050 328 A HN 0.496 nan 8.150 nan 0.000 0.492 329 P HA -0.090 nan 4.420 nan 0.000 0.226 329 P C 0.375 177.681 177.300 0.009 0.000 1.153 329 P CA 0.958 64.065 63.100 0.011 0.000 0.777 329 P CB 0.227 31.929 31.700 0.003 0.000 0.794 330 N N -0.395 118.309 118.700 0.008 0.000 2.203 330 N HA 0.091 4.832 4.740 0.000 0.000 0.207 330 N C 1.121 176.643 175.510 0.019 0.000 1.130 330 N CA 0.093 53.148 53.050 0.009 0.000 0.861 330 N CB 0.847 39.336 38.487 0.004 0.000 1.005 330 N HN 0.145 nan 8.380 nan 0.000 0.507 331 G N -0.020 108.800 108.800 0.034 0.000 2.525 331 G HA2 0.446 4.406 3.960 0.000 0.000 0.287 331 G HA3 0.446 4.406 3.960 0.000 0.000 0.287 331 G C 0.904 175.827 174.900 0.038 0.000 1.350 331 G CA 0.046 45.184 45.100 0.062 0.000 1.039 331 G HN 0.080 nan 8.290 nan 0.000 0.513 332 A N -0.981 121.867 122.820 0.047 0.000 1.929 332 A HA 0.299 4.619 4.320 0.000 0.000 0.216 332 A C 0.918 178.460 177.584 -0.070 0.000 1.176 332 A CA 2.085 54.077 52.037 -0.075 0.000 0.628 332 A CB -0.438 18.486 19.000 -0.127 0.000 0.816 332 A HN 0.836 nan 8.150 nan 0.000 0.444 333 D N -3.926 116.514 120.400 0.066 0.000 2.779 333 D HA 0.171 4.811 4.640 0.000 0.000 0.331 333 D C 0.322 176.708 176.300 0.143 0.000 1.331 333 D CA 0.000 54.048 54.000 0.080 0.000 0.866 333 D CB -0.207 40.643 40.800 0.084 0.000 1.409 333 D HN 0.134 nan 8.370 nan 0.000 0.486 334 E N -0.576 119.688 120.200 0.107 0.000 2.338 334 E HA -0.147 4.203 4.350 0.000 0.000 0.197 334 E C 0.108 176.822 176.600 0.190 0.000 1.007 334 E CA 0.731 57.205 56.400 0.123 0.000 0.849 334 E CB -0.383 29.356 29.700 0.065 0.000 0.774 334 E HN 0.319 nan 8.360 nan 0.000 0.506 335 N N 0.172 118.941 118.700 0.116 0.000 2.204 335 N HA 0.087 4.828 4.740 0.000 0.000 0.219 335 N C -0.979 174.344 175.510 -0.312 0.000 1.151 335 N CA 0.077 53.059 53.050 -0.113 0.000 0.867 335 N CB 0.618 38.994 38.487 -0.185 0.000 1.043 335 N HN 0.256 nan 8.380 nan 0.000 0.516 336 H N -0.811 118.458 119.070 0.333 0.000 3.172 336 H HA 0.496 5.052 4.556 0.001 0.000 0.322 336 H C 0.289 175.781 175.328 0.273 0.000 1.003 336 H CA -0.403 55.835 56.048 0.317 0.000 1.466 336 H CB 1.387 31.261 29.762 0.187 0.000 1.673 336 H HN 0.119 nan 8.280 nan 0.000 0.512 337 G N 2.768 111.781 108.800 0.355 0.000 2.462 337 G HA2 -0.188 3.772 3.960 0.000 0.000 0.124 337 G HA3 -0.188 3.772 3.960 0.000 0.000 0.124 337 G C -0.802 174.075 174.900 -0.038 0.000 1.062 337 G CA -0.728 44.458 45.100 0.145 0.000 0.764 337 G HN 0.668 nan 8.290 nan 0.000 0.485 338 D N 0.193 120.432 120.400 -0.267 0.000 2.383 338 D HA 0.390 5.031 4.640 0.000 0.000 0.252 338 D C 1.590 177.735 176.300 -0.258 0.000 1.166 338 D CA -0.254 53.401 54.000 -0.575 0.000 0.879 338 D CB 0.831 40.909 40.800 -1.204 0.000 1.164 338 D HN 0.141 nan 8.370 nan 0.000 0.462 339 E N 2.966 123.051 120.200 -0.192 0.000 2.058 339 E HA -0.221 4.130 4.350 0.000 0.000 0.194 339 E C 1.405 177.945 176.600 -0.102 0.000 0.997 339 E CA 0.924 57.259 56.400 -0.108 0.000 0.801 339 E CB -0.026 29.627 29.700 -0.078 0.000 0.746 339 E HN 0.768 nan 8.360 nan 0.000 0.450 340 E N 0.603 120.730 120.200 -0.120 0.000 2.031 340 E HA -0.137 4.213 4.350 0.000 0.000 0.193 340 E C 2.212 178.759 176.600 -0.088 0.000 0.994 340 E CA 1.205 57.555 56.400 -0.083 0.000 0.800 340 E CB 0.178 29.838 29.700 -0.066 0.000 0.752 340 E HN -0.007 nan 8.360 nan 0.000 0.447 341 V N 1.267 121.105 119.914 -0.127 0.000 2.343 341 V HA -0.254 3.866 4.120 0.000 0.000 0.247 341 V C 2.492 178.504 176.094 -0.137 0.000 1.051 341 V CA 1.995 64.200 62.300 -0.159 0.000 1.036 341 V CB -0.597 31.115 31.823 -0.184 0.000 0.654 341 V HN 0.266 nan 8.190 nan 0.000 0.451 342 R N -0.295 120.146 120.500 -0.099 0.000 2.096 342 R HA -0.284 4.056 4.340 0.000 0.000 0.240 342 R C 2.448 178.725 176.300 -0.038 0.000 1.139 342 R CA 2.169 58.234 56.100 -0.059 0.000 0.952 342 R CB -0.383 29.892 30.300 -0.042 0.000 0.854 342 R HN 0.473 nan 8.270 nan 0.000 0.436 343 Q N 0.649 120.431 119.800 -0.029 0.000 2.084 343 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 343 Q C 1.979 178.025 176.000 0.078 0.000 0.978 343 Q CA 1.749 57.565 55.803 0.021 0.000 0.844 343 Q CB -0.099 28.639 28.738 -0.001 0.000 0.898 343 Q HN 0.293 nan 8.270 nan 0.000 0.426 344 M N -0.912 118.675 119.600 -0.021 0.000 2.108 344 M HA -0.186 4.294 4.480 0.000 0.000 0.261 344 M C 1.816 178.085 176.300 -0.053 0.000 1.066 344 M CA 1.353 56.608 55.300 -0.076 0.000 1.107 344 M CB -0.263 32.198 32.600 -0.230 0.000 1.356 344 M HN 0.276 nan 8.290 nan 0.000 0.406 345 M N -0.221 119.325 119.600 -0.091 0.000 2.476 345 M HA -0.107 4.373 4.480 0.000 0.000 0.262 345 M C 1.888 178.141 176.300 -0.079 0.000 1.079 345 M CA 1.077 56.321 55.300 -0.092 0.000 1.104 345 M CB -0.999 31.555 32.600 -0.078 0.000 1.409 345 M HN 0.303 nan 8.290 nan 0.000 0.467 346 Q N -0.021 119.737 119.800 -0.069 0.000 2.248 346 Q HA -0.107 4.233 4.340 0.000 0.000 0.208 346 Q C 2.124 177.935 176.000 -0.315 0.000 0.984 346 Q CA 1.751 57.467 55.803 -0.146 0.000 0.875 346 Q CB -0.848 27.814 28.738 -0.127 0.000 0.910 346 Q HN 0.644 nan 8.270 nan 0.000 0.433 347 G N 0.686 109.230 108.800 -0.426 0.000 2.470 347 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 347 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 347 G C 1.390 176.078 174.900 -0.352 0.000 1.121 347 G CA 0.248 45.051 45.100 -0.496 0.000 0.766 347 G HN 0.295 nan 8.290 nan 0.000 0.553 348 L N -0.032 121.037 121.223 -0.257 0.000 2.551 348 L HA 0.182 4.522 4.340 0.000 0.000 0.228 348 L C 2.309 179.125 176.870 -0.090 0.000 1.153 348 L CA -0.012 54.685 54.840 -0.239 0.000 0.851 348 L CB -0.066 41.881 42.059 -0.187 0.000 0.959 348 L HN 0.211 nan 8.230 nan 0.000 0.451 349 L N -1.078 120.086 121.223 -0.099 0.000 2.418 349 L HA 0.054 4.394 4.340 0.000 0.000 0.218 349 L C 0.684 177.509 176.870 -0.075 0.000 1.125 349 L CA -0.081 54.746 54.840 -0.021 0.000 0.835 349 L CB 0.125 42.161 42.059 -0.039 0.000 0.953 349 L HN -0.030 nan 8.230 nan 0.000 0.454 350 V N 0.548 120.336 119.914 -0.211 0.000 2.607 350 V HA 0.099 4.219 4.120 0.000 0.000 0.289 350 V C 0.175 176.069 176.094 -0.333 0.000 1.053 350 V CA -0.673 61.488 62.300 -0.232 0.000 0.996 350 V CB 1.274 32.941 31.823 -0.260 0.000 0.995 350 V HN 0.198 nan 8.190 nan 0.000 0.476 351 N N 2.860 121.444 118.700 -0.193 0.000 2.482 351 N HA 0.239 4.979 4.740 0.000 0.000 0.242 351 N C -0.150 175.252 175.510 -0.181 0.000 1.100 351 N CA 0.102 53.052 53.050 -0.168 0.000 0.946 351 N CB 0.945 39.417 38.487 -0.024 0.000 1.227 351 N HN 0.651 nan 8.380 nan 0.000 0.508 352 S N -0.139 115.401 115.700 -0.268 0.000 2.693 352 S HA 0.263 4.733 4.470 0.000 0.000 0.276 352 S C 1.391 175.919 174.600 -0.119 0.000 1.192 352 S CA -0.687 57.393 58.200 -0.199 0.000 0.994 352 S CB 1.447 64.494 63.200 -0.255 0.000 1.012 352 S HN 0.611 nan 8.310 nan 0.000 0.550 353 S N -1.075 114.568 115.700 -0.095 0.000 2.526 353 S HA 0.180 4.650 4.470 0.000 0.000 0.220 353 S C 0.224 174.783 174.600 -0.068 0.000 1.017 353 S CA -0.354 57.813 58.200 -0.056 0.000 0.930 353 S CB -0.007 63.168 63.200 -0.041 0.000 0.856 353 S HN 0.702 nan 8.310 nan 0.000 0.497 354 c N 1.600 120.131 118.600 -0.113 0.000 2.535 354 c HA 0.825 5.395 4.570 0.000 0.000 0.319 354 c C -1.040 172.914 174.090 -0.228 0.000 1.171 354 c CA -0.332 55.907 56.329 -0.149 0.000 1.394 354 c CB 0.938 43.394 42.510 -0.090 0.000 1.990 354 c HN 0.318 nan 8.230 nan 0.000 0.466 355 V N 5.897 125.573 119.914 -0.397 0.000 2.495 355 V HA 0.878 4.999 4.120 0.000 0.000 0.298 355 V C 0.128 176.063 176.094 -0.266 0.000 1.031 355 V CA 0.143 62.204 62.300 -0.399 0.000 0.871 355 V CB 1.795 33.201 31.823 -0.696 0.000 0.988 355 V HN 1.150 nan 8.190 nan 0.000 0.432 356 S N 4.518 120.180 115.700 -0.062 0.000 2.625 356 S HA 0.601 5.071 4.470 0.000 0.000 0.271 356 S C -2.694 171.967 174.600 0.102 0.000 1.161 356 S CA -1.226 56.980 58.200 0.011 0.000 0.820 356 S CB 2.114 65.320 63.200 0.012 0.000 1.137 356 S HN 0.349 nan 8.310 nan 0.000 0.470 357 P HA 0.023 nan 4.420 nan 0.000 0.222 357 P C 0.756 178.194 177.300 0.230 0.000 1.147 357 P CA 1.116 64.245 63.100 0.048 0.000 0.790 357 P CB -0.023 31.701 31.700 0.041 0.000 0.780 358 Q N -0.949 118.981 119.800 0.216 0.000 2.425 358 Q HA 0.330 4.670 4.340 0.000 0.000 0.204 358 Q C 1.191 177.336 176.000 0.243 0.000 0.933 358 Q CA 0.694 56.643 55.803 0.243 0.000 0.939 358 Q CB -0.259 28.563 28.738 0.141 0.000 1.044 358 Q HN 0.227 nan 8.270 nan 0.000 0.513 359 G N -0.297 108.618 108.800 0.192 0.000 2.447 359 G HA2 -0.102 3.858 3.960 0.000 0.000 0.220 359 G HA3 -0.102 3.858 3.960 0.000 0.000 0.220 359 G C -0.675 174.217 174.900 -0.013 0.000 1.261 359 G CA -0.479 44.633 45.100 0.021 0.000 1.000 359 G HN 0.439 nan 8.290 nan 0.000 0.515 360 S N -1.211 114.455 115.700 -0.056 0.000 2.593 360 S HA 0.895 5.365 4.470 0.000 0.000 0.297 360 S C 0.023 174.589 174.600 -0.056 0.000 1.112 360 S CA 0.684 58.828 58.200 -0.093 0.000 1.043 360 S CB 1.981 65.079 63.200 -0.169 0.000 1.054 360 S HN 2.349 nan 8.310 nan 0.000 0.516 361 T N -0.782 113.725 114.554 -0.078 0.000 2.909 361 T HA 0.720 5.070 4.350 0.000 0.000 0.299 361 T C -3.148 171.503 174.700 -0.081 0.000 1.073 361 T CA -1.959 60.106 62.100 -0.058 0.000 0.999 361 T CB 1.710 70.558 68.868 -0.032 0.000 1.098 361 T HN 0.488 nan 8.240 nan 0.000 0.477 362 P HA 0.278 nan 4.420 nan 0.000 0.286 362 P C -0.179 177.086 177.300 -0.058 0.000 1.293 362 P CA -0.785 62.272 63.100 -0.072 0.000 0.770 362 P CB 0.436 32.097 31.700 -0.065 0.000 1.206 363 L N -0.193 120.997 121.223 -0.054 0.000 2.477 363 L HA 0.414 4.754 4.340 0.000 0.000 0.272 363 L C -0.130 176.704 176.870 -0.060 0.000 1.157 363 L CA 0.622 55.430 54.840 -0.053 0.000 0.889 363 L CB -1.166 40.865 42.059 -0.047 0.000 1.158 363 L HN 0.584 nan 8.230 nan 0.000 0.473 364 A N 4.215 126.991 122.820 -0.073 0.000 2.610 364 A HA 0.533 4.853 4.320 0.000 0.000 0.291 364 A C -0.279 177.210 177.584 -0.158 0.000 1.086 364 A CA -0.591 51.391 52.037 -0.093 0.000 0.677 364 A CB 0.791 19.758 19.000 -0.056 0.000 1.278 364 A HN 0.599 nan 8.150 nan 0.000 0.414 365 L N -0.295 120.771 121.223 -0.261 0.000 2.084 365 L HA 0.307 4.647 4.340 0.000 0.000 0.202 365 L C 0.038 176.542 176.870 -0.611 0.000 1.074 365 L CA 1.771 56.279 54.840 -0.552 0.000 0.757 365 L CB -0.519 41.040 42.059 -0.832 0.000 0.918 365 L HN 0.677 nan 8.230 nan 0.000 0.444 366 Y N -2.001 118.264 120.300 -0.059 0.000 2.509 366 Y HA 0.525 5.075 4.550 0.001 0.000 0.341 366 Y C 0.240 176.172 175.900 0.053 0.000 1.038 366 Y CA -0.852 57.249 58.100 0.002 0.000 1.089 366 Y CB 1.704 40.175 38.460 0.018 0.000 1.241 366 Y HN -0.247 nan 8.280 nan 0.000 0.468 367 S N 0.023 115.915 115.700 0.319 0.000 2.501 367 S HA 0.241 4.712 4.470 0.000 0.000 0.301 367 S C 0.732 175.557 174.600 0.375 0.000 1.096 367 S CA -0.318 58.036 58.200 0.257 0.000 1.063 367 S CB 0.928 64.256 63.200 0.213 0.000 1.042 367 S HN 0.783 nan 8.310 nan 0.000 0.494 368 S N 2.391 118.246 115.700 0.259 0.000 2.515 368 S HA 0.068 4.538 4.470 0.000 0.000 0.231 368 S C 0.345 175.234 174.600 0.481 0.000 0.987 368 S CA 0.347 58.725 58.200 0.296 0.000 0.936 368 S CB -0.593 62.673 63.200 0.110 0.000 0.766 368 S HN 0.851 nan 8.310 nan 0.000 0.528 369 E N -0.411 119.991 120.200 0.337 0.000 2.408 369 E HA 0.560 4.910 4.350 0.000 0.000 0.275 369 E C -1.161 175.323 176.600 -0.192 0.000 0.935 369 E CA -1.181 55.259 56.400 0.067 0.000 0.775 369 E CB 0.839 30.554 29.700 0.025 0.000 1.277 369 E HN 0.057 nan 8.360 nan 0.000 0.455 370 M N 1.794 121.001 119.600 -0.656 0.000 2.239 370 M HA 0.216 4.696 4.480 0.000 0.000 0.348 370 M C -0.446 175.536 176.300 -0.530 0.000 1.239 370 M CA 0.312 55.210 55.300 -0.670 0.000 1.114 370 M CB 0.366 32.442 32.600 -0.872 0.000 1.641 370 M HN 0.421 nan 8.290 nan 0.000 0.453 371 I N 3.805 124.108 120.570 -0.445 0.000 2.339 371 I HA 0.283 4.454 4.170 0.000 0.000 0.290 371 I C -0.823 175.067 176.117 -0.378 0.000 0.994 371 I CA -0.642 60.489 61.300 -0.281 0.000 1.191 371 I CB 0.708 38.650 38.000 -0.098 0.000 1.343 371 I HN 0.563 nan 8.210 nan 0.000 0.458 372 Y N 5.551 125.847 120.300 -0.008 0.000 2.565 372 Y HA 0.532 5.082 4.550 -0.000 0.000 0.325 372 Y C 0.618 176.517 175.900 -0.001 0.000 1.221 372 Y CA -0.819 57.276 58.100 -0.008 0.000 1.316 372 Y CB 0.998 39.447 38.460 -0.019 0.000 1.404 372 Y HN 0.386 nan 8.280 nan 0.000 0.527 373 I N 0.373 121.057 120.570 0.190 0.000 2.664 373 I HA 0.556 4.726 4.170 0.000 0.000 0.308 373 I C -2.627 173.526 176.117 0.061 0.000 0.984 373 I CA -2.423 58.937 61.300 0.099 0.000 1.213 373 I CB 1.436 39.483 38.000 0.079 0.000 1.379 373 I HN 0.275 nan 8.210 nan 0.000 0.501 374 P HA 0.246 nan 4.420 nan 0.000 0.276 374 P C -1.593 175.749 177.300 0.070 0.000 1.235 374 P CA -0.050 63.078 63.100 0.046 0.000 0.772 374 P CB 0.412 32.126 31.700 0.022 0.000 0.871 375 N N 1.373 120.131 118.700 0.097 0.000 2.455 375 N HA 0.672 5.412 4.740 0.000 0.000 0.278 375 N C -1.356 174.262 175.510 0.179 0.000 1.291 375 N CA -0.903 52.188 53.050 0.069 0.000 0.780 375 N CB 1.376 39.875 38.487 0.020 0.000 1.520 375 N HN 0.468 nan 8.380 nan 0.000 0.486 376 Y N -3.380 116.958 120.300 0.063 0.000 2.670 376 Y HA 0.839 5.389 4.550 0.000 0.000 0.334 376 Y C 0.472 176.420 175.900 0.079 0.000 1.185 376 Y CA -0.533 57.618 58.100 0.086 0.000 1.053 376 Y CB 0.711 39.236 38.460 0.109 0.000 1.298 376 Y HN 1.108 nan 8.280 nan 0.000 0.459 377 G N 0.529 109.501 108.800 0.287 0.000 2.466 377 G HA2 0.055 4.015 3.960 0.000 0.000 0.218 377 G HA3 0.055 4.015 3.960 0.000 0.000 0.218 377 G C -1.003 173.947 174.900 0.084 0.000 1.237 377 G CA -0.389 44.804 45.100 0.155 0.000 0.954 377 G HN 1.361 nan 8.290 nan 0.000 0.580 378 S N -0.647 115.072 115.700 0.031 0.000 2.498 378 S HA 0.579 5.049 4.470 0.000 0.000 0.324 378 S C -0.062 174.531 174.600 -0.012 0.000 1.071 378 S CA 0.012 58.220 58.200 0.013 0.000 1.113 378 S CB -0.129 63.073 63.200 0.004 0.000 0.976 378 S HN 1.109 nan 8.310 nan 0.000 0.462 379 c N 7.087 125.683 118.600 -0.006 0.000 2.355 379 c HA 0.658 5.228 4.570 0.000 0.000 0.332 379 c C -1.928 172.155 174.090 -0.011 0.000 1.255 379 c CA -1.323 54.997 56.329 -0.014 0.000 1.792 379 c CB 0.753 43.259 42.510 -0.008 0.000 2.300 379 c HN 0.701 nan 8.230 nan 0.000 0.515 380 P HA 0.184 nan 4.420 nan 0.000 0.272 380 P C -1.007 176.327 177.300 0.056 0.000 1.223 380 P CA 0.096 63.188 63.100 -0.013 0.000 0.784 380 P CB 0.555 32.254 31.700 -0.001 0.000 0.923 381 Q N 0.209 120.071 119.800 0.103 0.000 2.257 381 Q HA 0.276 4.616 4.340 0.000 0.000 0.262 381 Q C -0.534 175.699 176.000 0.389 0.000 0.997 381 Q CA -0.845 55.104 55.803 0.242 0.000 0.873 381 Q CB 1.560 30.508 28.738 0.351 0.000 1.312 381 Q HN 0.489 nan 8.270 nan 0.000 0.450 382 Y N 2.309 122.730 120.300 0.201 0.000 2.650 382 Y HA -0.198 4.351 4.550 -0.001 0.000 0.331 382 Y C 0.972 177.021 175.900 0.248 0.000 1.165 382 Y CA -0.410 57.789 58.100 0.165 0.000 1.473 382 Y CB 0.393 38.864 38.460 0.019 0.000 1.224 382 Y HN 0.791 nan 8.280 nan 0.000 0.533 383 Y N 3.606 123.917 120.300 0.018 0.000 2.151 383 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 383 Y C 1.640 177.355 175.900 -0.310 0.000 1.166 383 Y CA 1.697 59.684 58.100 -0.187 0.000 1.163 383 Y CB -0.444 37.852 38.460 -0.273 0.000 0.974 383 Y HN 0.479 nan 8.280 nan 0.000 0.511 384 K N 0.617 120.048 120.400 -1.615 0.000 2.281 384 K HA -0.100 4.220 4.320 0.000 0.000 0.203 384 K C 1.794 178.082 176.600 -0.519 0.000 1.046 384 K CA 1.470 57.041 56.287 -1.192 0.000 0.938 384 K CB -0.304 31.398 32.500 -1.330 0.000 0.737 384 K HN 0.470 nan 8.250 nan 0.000 0.458 385 L N -0.312 120.717 121.223 -0.323 0.000 2.395 385 L HA -0.008 4.333 4.340 0.000 0.000 0.218 385 L C 0.689 177.330 176.870 -0.382 0.000 1.130 385 L CA 0.343 55.025 54.840 -0.263 0.000 0.826 385 L CB -0.083 41.844 42.059 -0.220 0.000 0.941 385 L HN -0.021 nan 8.230 nan 0.000 0.451 386 F N 0.000 119.877 119.950 -0.121 0.000 2.286 386 F HA 0.000 4.527 4.527 0.001 0.000 0.279 386 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 386 F CB 0.000 39.014 39.000 0.023 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574