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 2vbp_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.021 0.000 1.055 3 S CA 0.000 58.210 58.200 0.017 0.000 1.107 3 S CB 0.000 63.209 63.200 0.014 0.000 0.593 4 V N 2.616 122.545 119.914 0.026 0.000 2.452 4 V HA 0.325 8.493 4.120 6.746 0.000 0.286 4 V C 1.168 177.277 176.094 0.026 0.000 0.995 4 V CA 0.690 63.010 62.300 0.034 0.000 1.116 4 V CB -0.102 31.743 31.823 0.037 0.000 0.954 4 V HN 0.850 nan 8.190 nan 0.000 0.473 5 S N 4.749 120.465 115.700 0.027 0.000 2.671 5 S HA 0.530 9.047 4.470 6.746 0.000 0.272 5 S C -0.107 174.504 174.600 0.019 0.000 1.174 5 S CA -0.705 57.507 58.200 0.019 0.000 1.004 5 S CB 0.845 64.054 63.200 0.015 0.000 1.077 5 S HN 0.762 nan 8.310 nan 0.000 0.553 6 K N 0.835 121.243 120.400 0.014 0.000 2.270 6 K HA 0.601 8.968 4.320 6.746 0.000 0.255 6 K C -0.802 175.806 176.600 0.012 0.000 0.936 6 K CA -0.704 55.589 56.287 0.011 0.000 0.809 6 K CB 1.737 34.243 32.500 0.010 0.000 1.131 6 K HN 0.645 nan 8.250 nan 0.000 0.427 7 A N 2.304 125.127 122.820 0.006 0.000 2.440 7 A HA 0.055 8.423 4.320 6.746 0.000 0.251 7 A C -0.006 177.593 177.584 0.025 0.000 1.089 7 A CA -0.199 51.843 52.037 0.008 0.000 0.779 7 A CB -0.120 18.864 19.000 -0.026 0.000 1.022 7 A HN 0.776 nan 8.150 nan 0.000 0.492 8 N N 1.695 120.416 118.700 0.035 0.000 2.401 8 N HA 0.352 9.140 4.740 6.746 0.000 0.255 8 N C -1.141 174.413 175.510 0.073 0.000 1.110 8 N CA 0.080 53.158 53.050 0.047 0.000 0.949 8 N CB 0.546 39.054 38.487 0.036 0.000 1.110 8 N HN 0.229 nan 8.380 nan 0.000 0.490 9 V N 6.353 126.325 119.914 0.098 0.000 2.327 9 V HA 0.376 8.544 4.120 6.746 0.000 0.272 9 V C -1.952 174.260 176.094 0.197 0.000 1.019 9 V CA -1.365 61.020 62.300 0.142 0.000 0.814 9 V CB 0.853 32.744 31.823 0.114 0.000 1.040 9 V HN 0.681 nan 8.190 nan 0.000 0.440 10 P HA 0.270 nan 4.420 nan 0.000 0.272 10 P C -0.641 176.806 177.300 0.245 0.000 1.230 10 P CA -0.376 62.819 63.100 0.158 0.000 0.788 10 P CB 1.094 32.842 31.700 0.081 0.000 0.949 11 K N 2.072 122.591 120.400 0.198 0.000 2.253 11 K HA 0.471 8.839 4.320 6.746 0.000 0.277 11 K C -0.188 176.507 176.600 0.159 0.000 1.053 11 K CA -0.398 56.025 56.287 0.226 0.000 0.892 11 K CB 0.598 33.186 32.500 0.147 0.000 1.102 11 K HN 0.424 nan 8.250 nan 0.000 0.469 12 I N 2.331 123.023 120.570 0.203 0.000 2.362 12 I HA 0.059 8.277 4.170 6.746 0.000 0.289 12 I C -0.086 176.105 176.117 0.124 0.000 0.994 12 I CA -0.814 60.540 61.300 0.090 0.000 1.158 12 I CB 1.398 39.364 38.000 -0.057 0.000 1.315 12 I HN 0.509 nan 8.210 nan 0.000 0.451 13 D N 6.513 126.955 120.400 0.069 0.000 2.342 13 D HA 0.046 8.734 4.640 6.746 0.000 0.260 13 D C 0.920 177.249 176.300 0.048 0.000 1.278 13 D CA -0.060 53.985 54.000 0.075 0.000 0.910 13 D CB 1.439 42.270 40.800 0.052 0.000 1.079 13 D HN 0.407 nan 8.370 nan 0.000 0.496 14 V N 1.853 121.814 119.914 0.077 0.000 3.649 14 V HA -0.019 8.149 4.120 6.746 0.000 0.275 14 V C 1.943 177.982 176.094 -0.091 0.000 1.281 14 V CA 0.779 63.072 62.300 -0.013 0.000 1.143 14 V CB -0.609 31.226 31.823 0.020 0.000 0.892 14 V HN 0.487 nan 8.190 nan 0.000 0.441 15 S N 1.495 117.229 115.700 0.056 0.000 2.383 15 S HA -0.072 8.446 4.470 6.746 0.000 0.229 15 S C 0.024 174.681 174.600 0.095 0.000 1.030 15 S CA 1.633 59.937 58.200 0.173 0.000 1.002 15 S CB -2.000 61.331 63.200 0.219 0.000 0.829 15 S HN 0.581 nan 8.310 nan 0.000 0.467 16 P HA 0.010 nan 4.420 nan 0.000 0.219 16 P C 1.251 178.533 177.300 -0.029 0.000 1.146 16 P CA 0.781 63.889 63.100 0.015 0.000 0.808 16 P CB -0.255 31.444 31.700 -0.002 0.000 0.779 17 L N -2.915 118.214 121.223 -0.157 0.000 2.456 17 L HA -0.091 8.297 4.340 6.746 0.000 0.224 17 L C 1.534 178.303 176.870 -0.168 0.000 1.148 17 L CA 0.927 55.644 54.840 -0.204 0.000 0.825 17 L CB -0.715 41.160 42.059 -0.308 0.000 0.937 17 L HN -0.039 nan 8.230 nan 0.000 0.450 18 F N -0.425 119.565 119.950 0.067 0.000 2.743 18 F HA 0.203 8.778 4.527 6.746 0.000 0.297 18 F C 1.685 177.518 175.800 0.054 0.000 1.131 18 F CA -0.155 57.885 58.000 0.066 0.000 1.426 18 F CB -0.587 38.454 39.000 0.067 0.000 1.116 18 F HN -0.084 nan 8.300 nan 0.000 0.583 19 G N -0.853 108.058 108.800 0.186 0.000 2.828 19 G HA2 0.272 8.280 3.960 6.746 0.000 0.244 19 G HA3 0.272 8.280 3.960 6.746 0.000 0.244 19 G C -0.275 174.676 174.900 0.085 0.000 1.365 19 G CA -0.357 44.818 45.100 0.126 0.000 1.041 19 G HN 0.006 nan 8.290 nan 0.000 0.560 20 D N -0.409 120.029 120.400 0.064 0.000 2.571 20 D HA 0.108 8.796 4.640 6.746 0.000 0.239 20 D C -0.614 175.708 176.300 0.037 0.000 1.267 20 D CA -0.087 53.942 54.000 0.049 0.000 0.823 20 D CB 1.011 41.838 40.800 0.044 0.000 1.056 20 D HN 0.237 nan 8.370 nan 0.000 0.494 21 D N 1.679 122.100 120.400 0.035 0.000 2.456 21 D HA 0.047 8.735 4.640 6.746 0.000 0.219 21 D C 1.311 177.623 176.300 0.019 0.000 1.126 21 D CA -0.161 53.854 54.000 0.025 0.000 0.890 21 D CB 1.037 41.852 40.800 0.025 0.000 1.025 21 D HN -0.206 nan 8.370 nan 0.000 0.511 22 Q N 2.666 122.476 119.800 0.017 0.000 2.119 22 Q HA -0.075 8.313 4.340 6.746 0.000 0.201 22 Q C 1.787 177.792 176.000 0.007 0.000 0.972 22 Q CA 1.189 57.000 55.803 0.014 0.000 0.847 22 Q CB -0.393 28.353 28.738 0.013 0.000 0.903 22 Q HN 0.627 nan 8.270 nan 0.000 0.433 23 A N 1.213 124.037 122.820 0.006 0.000 1.930 23 A HA -0.016 8.352 4.320 6.746 0.000 0.217 23 A C 2.344 179.926 177.584 -0.002 0.000 1.175 23 A CA 1.698 53.736 52.037 0.001 0.000 0.627 23 A CB -0.594 18.406 19.000 0.001 0.000 0.815 23 A HN 0.346 nan 8.150 nan 0.000 0.443 24 A N 0.021 122.842 122.820 0.001 0.000 1.933 24 A HA -0.162 8.206 4.320 6.746 0.000 0.218 24 A C 2.088 179.665 177.584 -0.012 0.000 1.175 24 A CA 1.767 53.803 52.037 -0.002 0.000 0.628 24 A CB -0.410 18.594 19.000 0.006 0.000 0.814 24 A HN 0.552 nan 8.150 nan 0.000 0.444 25 K N -0.950 119.445 120.400 -0.008 0.000 2.057 25 K HA -0.104 8.264 4.320 6.746 0.000 0.207 25 K C 2.031 178.616 176.600 -0.024 0.000 1.049 25 K CA 1.469 57.745 56.287 -0.018 0.000 0.931 25 K CB -0.276 32.222 32.500 -0.005 0.000 0.714 25 K HN 0.360 nan 8.250 nan 0.000 0.440 26 M N 0.632 120.224 119.600 -0.014 0.000 2.159 26 M HA -0.138 8.390 4.480 6.746 0.000 0.263 26 M C 1.941 178.224 176.300 -0.028 0.000 1.063 26 M CA 1.602 56.893 55.300 -0.015 0.000 1.110 26 M CB -0.805 31.791 32.600 -0.007 0.000 1.374 26 M HN 0.121 nan 8.290 nan 0.000 0.411 27 R N -0.583 119.899 120.500 -0.029 0.000 2.115 27 R HA -0.058 8.330 4.340 6.746 0.000 0.230 27 R C 2.217 178.479 176.300 -0.063 0.000 1.111 27 R CA 0.953 57.031 56.100 -0.037 0.000 0.976 27 R CB -0.392 29.892 30.300 -0.027 0.000 0.870 27 R HN 0.221 nan 8.270 nan 0.000 0.445 28 V N 0.898 120.768 119.914 -0.072 0.000 2.358 28 V HA -0.192 7.976 4.120 6.746 0.000 0.246 28 V C 2.447 178.444 176.094 -0.162 0.000 1.047 28 V CA 1.876 64.106 62.300 -0.117 0.000 1.035 28 V CB -0.656 31.101 31.823 -0.109 0.000 0.658 28 V HN 0.364 nan 8.190 nan 0.000 0.452 29 A N -0.582 122.170 122.820 -0.113 0.000 1.940 29 A HA -0.288 8.080 4.320 6.746 0.000 0.219 29 A C 2.262 179.782 177.584 -0.107 0.000 1.176 29 A CA 1.967 53.940 52.037 -0.107 0.000 0.631 29 A CB -0.550 18.433 19.000 -0.028 0.000 0.814 29 A HN 0.514 nan 8.150 nan 0.000 0.446 30 Q N -0.116 119.636 119.800 -0.080 0.000 2.096 30 Q HA -0.254 8.134 4.340 6.746 0.000 0.204 30 Q C 2.125 178.052 176.000 -0.121 0.000 0.982 30 Q CA 2.238 58.002 55.803 -0.065 0.000 0.850 30 Q CB -0.303 28.408 28.738 -0.045 0.000 0.901 30 Q HN 0.827 nan 8.270 nan 0.000 0.422 31 Q N -0.152 119.547 119.800 -0.168 0.000 2.084 31 Q HA -0.117 8.271 4.340 6.746 0.000 0.202 31 Q C 2.281 178.054 176.000 -0.378 0.000 0.978 31 Q CA 1.463 57.128 55.803 -0.229 0.000 0.844 31 Q CB -0.082 28.522 28.738 -0.224 0.000 0.898 31 Q HN 0.433 nan 8.270 nan 0.000 0.426 32 I N 0.629 120.900 120.570 -0.497 0.000 2.252 32 I HA -0.256 7.962 4.170 6.746 0.000 0.245 32 I C 2.037 177.856 176.117 -0.497 0.000 1.102 32 I CA 1.274 62.140 61.300 -0.722 0.000 1.385 32 I CB -0.291 37.231 38.000 -0.796 0.000 1.064 32 I HN 0.238 nan 8.210 nan 0.000 0.414 33 D N 1.172 121.409 120.400 -0.271 0.000 2.106 33 D HA -0.243 8.445 4.640 6.746 0.000 0.191 33 D C 2.189 178.379 176.300 -0.184 0.000 0.997 33 D CA 1.948 55.876 54.000 -0.120 0.000 0.834 33 D CB 0.043 40.894 40.800 0.085 0.000 0.956 33 D HN 0.302 nan 8.370 nan 0.000 0.448 34 A N 0.331 123.061 122.820 -0.150 0.000 1.877 34 A HA 0.001 8.369 4.320 6.746 0.000 0.216 34 A C 2.394 179.893 177.584 -0.141 0.000 1.186 34 A CA 2.417 54.384 52.037 -0.117 0.000 0.620 34 A CB -1.203 17.745 19.000 -0.087 0.000 0.822 34 A HN 0.373 nan 8.150 nan 0.000 0.443 35 A N -0.713 121.999 122.820 -0.180 0.000 1.933 35 A HA -0.049 8.319 4.320 6.746 0.000 0.218 35 A C 2.409 179.910 177.584 -0.137 0.000 1.175 35 A CA 2.011 53.981 52.037 -0.111 0.000 0.628 35 A CB -0.779 18.178 19.000 -0.071 0.000 0.814 35 A HN 0.452 nan 8.150 nan 0.000 0.444 36 S N -0.527 114.996 115.700 -0.296 0.000 2.402 36 S HA -0.063 8.455 4.470 6.746 0.000 0.229 36 S C 1.918 176.320 174.600 -0.329 0.000 1.021 36 S CA 0.764 58.708 58.200 -0.428 0.000 0.974 36 S CB -0.180 62.367 63.200 -1.087 0.000 0.800 36 S HN 0.489 nan 8.310 nan 0.000 0.484 37 R N 0.934 121.274 120.500 -0.266 0.000 2.275 37 R HA 0.198 8.586 4.340 6.746 0.000 0.199 37 R C 1.089 177.327 176.300 -0.105 0.000 0.989 37 R CA 0.425 56.419 56.100 -0.178 0.000 1.016 37 R CB -0.351 29.846 30.300 -0.172 0.000 0.918 37 R HN 0.413 nan 8.270 nan 0.000 0.473 38 D N -0.146 120.204 120.400 -0.082 0.000 2.626 38 D HA -0.058 8.629 4.640 6.746 0.000 0.260 38 D C 1.527 177.819 176.300 -0.012 0.000 1.281 38 D CA 1.625 55.603 54.000 -0.037 0.000 1.098 38 D CB -0.132 40.655 40.800 -0.022 0.000 0.923 38 D HN 0.037 nan 8.370 nan 0.000 0.233 39 T N -3.143 111.427 114.554 0.027 0.000 3.067 39 T HA 0.281 8.679 4.350 6.746 0.000 0.261 39 T C 1.560 176.326 174.700 0.111 0.000 1.110 39 T CA 1.142 63.292 62.100 0.083 0.000 1.113 39 T CB 0.068 69.017 68.868 0.135 0.000 0.917 39 T HN 0.594 nan 8.240 nan 0.000 0.499 40 G N 0.377 109.194 108.800 0.028 0.000 2.176 40 G HA2 -0.137 7.871 3.960 6.746 0.000 0.232 40 G HA3 -0.137 7.871 3.960 6.746 0.000 0.232 40 G C -0.149 174.610 174.900 -0.236 0.000 0.986 40 G CA -0.152 44.887 45.100 -0.101 0.000 0.643 40 G HN 0.547 nan 8.290 nan 0.000 0.522 41 F N 0.211 120.144 119.950 -0.028 0.000 2.546 41 F HA 0.823 9.403 4.527 6.756 0.000 0.320 41 F C 0.223 176.044 175.800 0.036 0.000 1.076 41 F CA -1.054 56.897 58.000 -0.082 0.000 0.928 41 F CB 1.763 40.666 39.000 -0.161 0.000 1.189 41 F HN 0.239 nan 8.300 nan 0.000 0.465 42 F N -0.178 119.775 119.950 0.005 0.000 2.662 42 F HA 0.678 9.253 4.527 6.746 0.000 0.312 42 F C -2.285 173.465 175.800 -0.084 0.000 1.113 42 F CA -1.730 56.257 58.000 -0.022 0.000 0.951 42 F CB 1.060 40.045 39.000 -0.025 0.000 1.344 42 F HN 0.272 nan 8.300 nan 0.000 0.462 43 Y N 1.739 122.196 120.300 0.262 0.000 2.328 43 Y HA 0.673 9.274 4.550 6.752 0.000 0.337 43 Y C 0.235 176.329 175.900 0.323 0.000 1.008 43 Y CA -0.832 57.368 58.100 0.168 0.000 1.129 43 Y CB 1.775 40.318 38.460 0.139 0.000 1.185 43 Y HN 0.945 nan 8.280 nan 0.000 0.476 44 A N 4.343 127.414 122.820 0.420 0.000 2.302 44 A HA 0.625 8.993 4.320 6.746 0.000 0.295 44 A C -0.401 177.484 177.584 0.500 0.000 1.235 44 A CA -0.437 51.878 52.037 0.462 0.000 0.876 44 A CB -0.415 18.805 19.000 0.366 0.000 1.133 44 A HN 0.665 nan 8.150 nan 0.000 0.533 45 V N 0.909 121.049 119.914 0.378 0.000 3.019 45 V HA 0.728 8.895 4.120 6.746 0.000 0.317 45 V C 0.398 176.597 176.094 0.176 0.000 1.094 45 V CA -0.796 61.672 62.300 0.280 0.000 1.000 45 V CB 1.436 33.361 31.823 0.170 0.000 1.060 45 V HN 0.983 nan 8.190 nan 0.000 0.443 46 N N 1.283 119.987 118.700 0.007 0.000 2.727 46 N HA -0.212 8.576 4.740 6.746 0.000 0.251 46 N C 0.400 175.990 175.510 0.133 0.000 1.040 46 N CA 1.339 54.390 53.050 0.002 0.000 0.712 46 N CB -1.332 37.196 38.487 0.068 0.000 0.912 46 N HN 1.278 nan 8.380 nan 0.000 0.545 47 H N -2.355 116.891 119.070 0.292 0.000 2.592 47 H HA 0.439 9.044 4.556 6.749 0.000 0.265 47 H C 1.689 177.184 175.328 0.279 0.000 0.955 47 H CA 0.895 57.171 56.048 0.380 0.000 1.175 47 H CB -0.027 29.962 29.762 0.378 0.000 1.433 47 H HN 0.336 nan 8.280 nan 0.000 0.537 48 G N 0.658 109.580 108.800 0.204 0.000 2.162 48 G HA2 -0.289 7.719 3.960 6.746 0.000 0.260 48 G HA3 -0.289 7.719 3.960 6.746 0.000 0.260 48 G C 0.078 175.122 174.900 0.240 0.000 0.976 48 G CA 0.379 45.561 45.100 0.136 0.000 0.655 48 G HN 0.459 nan 8.290 nan 0.000 0.533 49 I N 0.654 121.548 120.570 0.539 0.000 2.396 49 I HA 0.196 8.414 4.170 6.746 0.000 0.292 49 I C 0.415 176.751 176.117 0.366 0.000 0.999 49 I CA -0.901 60.641 61.300 0.402 0.000 1.310 49 I CB 1.261 39.498 38.000 0.396 0.000 1.404 49 I HN 0.001 nan 8.210 nan 0.000 0.496 50 N N 5.702 124.547 118.700 0.242 0.000 2.671 50 N HA 0.016 8.804 4.740 6.746 0.000 0.274 50 N C 0.850 176.442 175.510 0.138 0.000 1.188 50 N CA -0.115 53.038 53.050 0.172 0.000 1.065 50 N CB 0.636 39.199 38.487 0.127 0.000 1.415 50 N HN 0.554 nan 8.380 nan 0.000 0.511 51 V N 1.026 121.019 119.914 0.132 0.000 2.871 51 V HA -0.101 8.067 4.120 6.746 0.000 0.256 51 V C 2.065 178.060 176.094 -0.165 0.000 1.082 51 V CA 1.053 63.309 62.300 -0.073 0.000 1.105 51 V CB -0.574 31.220 31.823 -0.049 0.000 0.713 51 V HN 0.401 nan 8.190 nan 0.000 0.473 52 Q N 1.571 121.356 119.800 -0.026 0.000 2.079 52 Q HA -0.152 8.236 4.340 6.746 0.000 0.200 52 Q C 2.464 178.420 176.000 -0.073 0.000 0.974 52 Q CA 2.297 58.081 55.803 -0.031 0.000 0.840 52 Q CB -0.532 28.214 28.738 0.013 0.000 0.898 52 Q HN 0.691 nan 8.270 nan 0.000 0.430 53 R N -0.435 120.034 120.500 -0.052 0.000 2.096 53 R HA -0.149 8.239 4.340 6.746 0.000 0.235 53 R C 2.158 178.347 176.300 -0.184 0.000 1.127 53 R CA 1.386 57.434 56.100 -0.087 0.000 0.968 53 R CB -0.435 29.858 30.300 -0.011 0.000 0.861 53 R HN 0.412 nan 8.270 nan 0.000 0.440 54 L N 0.369 121.513 121.223 -0.131 0.000 2.042 54 L HA -0.149 8.239 4.340 6.746 0.000 0.210 54 L C 2.297 179.009 176.870 -0.263 0.000 1.076 54 L CA 2.371 57.114 54.840 -0.162 0.000 0.749 54 L CB -0.788 41.056 42.059 -0.359 0.000 0.893 54 L HN 0.164 nan 8.230 nan 0.000 0.432 55 S N -1.347 114.171 115.700 -0.302 0.000 2.368 55 S HA -0.212 8.306 4.470 6.746 0.000 0.224 55 S C 1.947 176.496 174.600 -0.086 0.000 1.029 55 S CA 1.477 59.583 58.200 -0.156 0.000 0.988 55 S CB -0.216 62.954 63.200 -0.050 0.000 0.838 55 S HN 0.707 nan 8.310 nan 0.000 0.462 56 Q N 0.410 120.132 119.800 -0.129 0.000 2.046 56 Q HA -0.019 8.369 4.340 6.746 0.000 0.200 56 Q C 2.416 178.317 176.000 -0.165 0.000 0.975 56 Q CA 1.234 56.971 55.803 -0.109 0.000 0.836 56 Q CB -0.109 28.567 28.738 -0.104 0.000 0.896 56 Q HN 0.377 nan 8.270 nan 0.000 0.428 57 K N 0.008 120.195 120.400 -0.356 0.000 2.097 57 K HA -0.087 8.281 4.320 6.746 0.000 0.206 57 K C 2.150 178.613 176.600 -0.229 0.000 1.049 57 K CA 1.449 57.433 56.287 -0.504 0.000 0.933 57 K CB -0.381 31.253 32.500 -1.443 0.000 0.717 57 K HN 0.218 nan 8.250 nan 0.000 0.442 58 T N 1.635 116.094 114.554 -0.158 0.000 2.708 58 T HA -0.138 8.260 4.350 6.746 0.000 0.266 58 T C 1.921 176.642 174.700 0.035 0.000 1.037 58 T CA 1.323 63.451 62.100 0.047 0.000 1.146 58 T CB -0.033 68.891 68.868 0.095 0.000 0.865 58 T HN 0.286 nan 8.240 nan 0.000 0.435 59 K N 1.022 121.462 120.400 0.067 0.000 2.063 59 K HA -0.169 8.199 4.320 6.746 0.000 0.208 59 K C 2.179 178.824 176.600 0.074 0.000 1.048 59 K CA 1.548 57.906 56.287 0.118 0.000 0.928 59 K CB -0.088 32.462 32.500 0.083 0.000 0.713 59 K HN 0.420 nan 8.250 nan 0.000 0.442 60 E N -0.276 119.943 120.200 0.031 0.000 2.085 60 E HA -0.219 8.178 4.350 6.746 0.000 0.194 60 E C 1.838 178.468 176.600 0.050 0.000 0.994 60 E CA 1.526 57.940 56.400 0.025 0.000 0.801 60 E CB -0.246 29.458 29.700 0.006 0.000 0.743 60 E HN 0.327 nan 8.360 nan 0.000 0.453 61 F N 1.054 120.927 119.950 -0.129 0.000 2.084 61 F HA -0.173 8.402 4.527 6.746 0.000 0.296 61 F C 2.045 177.761 175.800 -0.140 0.000 1.111 61 F CA 1.951 59.785 58.000 -0.277 0.000 1.224 61 F CB -0.502 38.081 39.000 -0.696 0.000 0.991 61 F HN 0.026 nan 8.300 nan 0.000 0.471 62 H N -0.993 117.951 119.070 -0.210 0.000 2.387 62 H HA -0.152 8.451 4.556 6.745 0.000 0.299 62 H C 1.850 177.050 175.328 -0.213 0.000 1.099 62 H CA 1.473 57.363 56.048 -0.263 0.000 1.315 62 H CB 0.009 29.765 29.762 -0.010 0.000 1.380 62 H HN 0.208 nan 8.280 nan 0.000 0.513 63 M N -0.024 119.581 119.600 0.009 0.000 2.556 63 M HA 0.018 8.546 4.480 6.746 0.000 0.245 63 M C 1.862 178.122 176.300 -0.067 0.000 1.128 63 M CA 0.611 55.899 55.300 -0.020 0.000 1.069 63 M CB -0.133 32.472 32.600 0.009 0.000 1.469 63 M HN 0.243 nan 8.290 nan 0.000 0.494 64 S N -0.919 114.724 115.700 -0.095 0.000 2.505 64 S HA 0.233 8.751 4.470 6.746 0.000 0.216 64 S C 0.760 175.299 174.600 -0.102 0.000 1.018 64 S CA -0.514 57.627 58.200 -0.098 0.000 0.911 64 S CB 0.189 63.322 63.200 -0.112 0.000 0.818 64 S HN 0.413 nan 8.310 nan 0.000 0.497 65 I N 4.144 124.604 120.570 -0.183 0.000 2.648 65 I HA 0.172 8.390 4.170 6.746 0.000 0.284 65 I C 0.459 176.437 176.117 -0.232 0.000 1.153 65 I CA 0.087 61.245 61.300 -0.237 0.000 1.426 65 I CB 1.118 38.703 38.000 -0.691 0.000 1.381 65 I HN 0.405 nan 8.210 nan 0.000 0.571 66 T N 4.013 118.467 114.554 -0.166 0.000 2.927 66 T HA 0.436 8.834 4.350 6.746 0.000 0.281 66 T C -1.873 172.705 174.700 -0.205 0.000 0.998 66 T CA -1.636 60.376 62.100 -0.147 0.000 1.019 66 T CB 1.331 70.156 68.868 -0.073 0.000 1.061 66 T HN 0.389 nan 8.240 nan 0.000 0.518 67 P HA -0.110 nan 4.420 nan 0.000 0.216 67 P C 1.425 178.654 177.300 -0.118 0.000 1.150 67 P CA 1.066 64.039 63.100 -0.211 0.000 0.843 67 P CB 0.092 31.735 31.700 -0.095 0.000 0.787 68 E N 0.289 120.498 120.200 0.015 0.000 2.058 68 E HA -0.236 8.162 4.350 6.746 0.000 0.194 68 E C 1.803 178.450 176.600 0.078 0.000 0.997 68 E CA 1.244 57.714 56.400 0.118 0.000 0.801 68 E CB -0.251 29.498 29.700 0.082 0.000 0.746 68 E HN 0.290 nan 8.360 nan 0.000 0.450 69 E N 0.168 120.355 120.200 -0.020 0.000 2.150 69 E HA -0.163 8.234 4.350 6.746 0.000 0.193 69 E C 2.085 178.617 176.600 -0.114 0.000 0.985 69 E CA 0.910 57.291 56.400 -0.033 0.000 0.814 69 E CB 0.074 29.739 29.700 -0.058 0.000 0.752 69 E HN 0.217 nan 8.360 nan 0.000 0.466 70 K N 0.045 120.258 120.400 -0.311 0.000 2.057 70 K HA -0.150 8.218 4.320 6.746 0.000 0.207 70 K C 1.817 178.321 176.600 -0.161 0.000 1.049 70 K CA 1.351 57.345 56.287 -0.488 0.000 0.931 70 K CB -0.173 31.840 32.500 -0.813 0.000 0.714 70 K HN 0.222 nan 8.250 nan 0.000 0.440 71 W N 1.911 123.194 121.300 -0.029 0.000 2.355 71 W HA -0.181 8.527 4.660 6.746 0.000 0.309 71 W C 1.852 178.452 176.519 0.135 0.000 1.206 71 W CA 0.351 57.719 57.345 0.038 0.000 1.284 71 W CB -0.215 29.250 29.460 0.009 0.000 1.145 71 W HN 0.081 nan 8.180 nan 0.000 0.502 72 D N 0.070 120.681 120.400 0.350 0.000 2.182 72 D HA -0.141 8.546 4.640 6.746 0.000 0.201 72 D C 1.875 178.383 176.300 0.346 0.000 0.986 72 D CA 1.301 55.500 54.000 0.332 0.000 0.847 72 D CB -0.437 40.485 40.800 0.203 0.000 0.942 72 D HN 0.201 nan 8.370 nan 0.000 0.467 73 L N -0.144 121.246 121.223 0.279 0.000 2.640 73 L HA 0.291 8.679 4.340 6.746 0.000 0.230 73 L C 0.817 177.894 176.870 0.344 0.000 1.123 73 L CA -0.413 54.589 54.840 0.270 0.000 0.900 73 L CB 0.087 42.334 42.059 0.313 0.000 1.146 73 L HN -0.140 nan 8.230 nan 0.000 0.484 74 A N 1.526 124.604 122.820 0.430 0.000 2.462 74 A HA 0.298 8.666 4.320 6.746 0.000 0.243 74 A C 0.541 178.360 177.584 0.393 0.000 1.076 74 A CA -0.412 51.865 52.037 0.399 0.000 0.773 74 A CB -0.048 19.194 19.000 0.403 0.000 1.010 74 A HN 0.332 nan 8.150 nan 0.000 0.493 75 I N 0.274 120.972 120.570 0.213 0.000 3.194 75 I HA 0.169 8.387 4.170 6.746 0.000 0.283 75 I C 1.626 177.830 176.117 0.145 0.000 1.199 75 I CA -0.304 61.051 61.300 0.092 0.000 1.328 75 I CB 0.464 38.351 38.000 -0.189 0.000 1.404 75 I HN 0.913 nan 8.210 nan 0.000 0.618 76 R N 3.109 123.653 120.500 0.074 0.000 2.193 76 R HA -0.092 8.296 4.340 6.746 0.000 0.229 76 R C 1.663 177.949 176.300 -0.022 0.000 1.110 76 R CA 1.373 57.504 56.100 0.051 0.000 0.988 76 R CB -0.782 29.536 30.300 0.030 0.000 0.871 76 R HN 0.842 nan 8.270 nan 0.000 0.458 77 A N 0.534 123.286 122.820 -0.112 0.000 2.070 77 A HA -0.115 8.253 4.320 6.746 0.000 0.220 77 A C 0.954 178.296 177.584 -0.402 0.000 1.159 77 A CA 0.883 52.743 52.037 -0.294 0.000 0.656 77 A CB -0.373 18.355 19.000 -0.452 0.000 0.800 77 A HN 0.522 nan 8.150 nan 0.000 0.453 78 Y N -2.169 118.156 120.300 0.041 0.000 2.444 78 Y HA 0.285 8.882 4.550 6.744 0.000 0.252 78 Y C 0.603 176.634 175.900 0.218 0.000 1.091 78 Y CA -0.159 58.035 58.100 0.158 0.000 1.276 78 Y CB 0.645 39.205 38.460 0.167 0.000 1.170 78 Y HN 0.302 nan 8.280 nan 0.000 0.517 79 N N 0.459 119.289 118.700 0.216 0.000 2.581 79 N HA 0.137 8.925 4.740 6.746 0.000 0.279 79 N C -0.067 175.407 175.510 -0.060 0.000 1.124 79 N CA -0.116 52.958 53.050 0.040 0.000 0.833 79 N CB 1.008 39.468 38.487 -0.045 0.000 1.338 79 N HN 0.037 nan 8.380 nan 0.000 0.533 80 K N 1.113 121.474 120.400 -0.064 0.000 2.281 80 K HA -0.089 8.279 4.320 6.746 0.000 0.203 80 K C 0.663 177.232 176.600 -0.051 0.000 1.046 80 K CA 1.119 57.377 56.287 -0.049 0.000 0.938 80 K CB 0.351 32.821 32.500 -0.051 0.000 0.737 80 K HN 0.602 nan 8.250 nan 0.000 0.458 81 E N -0.236 119.887 120.200 -0.128 0.000 2.338 81 E HA -0.122 8.276 4.350 6.746 0.000 0.197 81 E C 0.070 176.733 176.600 0.106 0.000 1.007 81 E CA 0.687 57.045 56.400 -0.070 0.000 0.849 81 E CB -0.014 29.604 29.700 -0.137 0.000 0.774 81 E HN 0.514 nan 8.360 nan 0.000 0.506 82 H N 0.546 119.642 119.070 0.043 0.000 2.423 82 H HA 0.159 8.763 4.556 6.746 0.000 0.227 82 H C 0.803 176.147 175.328 0.027 0.000 1.596 82 H CA -0.700 55.375 56.048 0.046 0.000 1.207 82 H CB 0.503 30.308 29.762 0.071 0.000 1.595 82 H HN -0.016 nan 8.280 nan 0.000 0.534 83 Q N 0.480 120.355 119.800 0.125 0.000 2.291 83 Q HA -0.117 8.271 4.340 6.746 0.000 0.206 83 Q C 0.841 176.870 176.000 0.049 0.000 0.976 83 Q CA 0.985 56.827 55.803 0.065 0.000 0.875 83 Q CB 0.187 28.948 28.738 0.039 0.000 0.927 83 Q HN 0.661 nan 8.270 nan 0.000 0.450 84 D N 0.408 120.840 120.400 0.053 0.000 2.347 84 D HA -0.051 8.637 4.640 6.746 0.000 0.215 84 D C 0.088 176.402 176.300 0.023 0.000 0.976 84 D CA 0.458 54.475 54.000 0.028 0.000 0.884 84 D CB 0.160 40.971 40.800 0.019 0.000 0.915 84 D HN 0.315 nan 8.370 nan 0.000 0.526 85 Q N 0.807 120.631 119.800 0.039 0.000 2.673 85 Q HA 0.202 8.590 4.340 6.746 0.000 0.224 85 Q C 0.858 176.867 176.000 0.015 0.000 1.226 85 Q CA -0.279 55.540 55.803 0.028 0.000 1.019 85 Q CB 1.485 30.250 28.738 0.045 0.000 1.312 85 Q HN -0.028 nan 8.270 nan 0.000 0.566 86 V N 1.176 121.093 119.914 0.005 0.000 2.500 86 V HA -0.130 8.038 4.120 6.746 0.000 0.243 86 V C 1.784 177.878 176.094 -0.001 0.000 1.039 86 V CA 1.496 63.791 62.300 -0.009 0.000 1.053 86 V CB -0.032 31.789 31.823 -0.003 0.000 0.695 86 V HN 0.558 nan 8.190 nan 0.000 0.463 87 R N 0.155 120.674 120.500 0.031 0.000 2.102 87 R HA 0.436 8.824 4.340 6.746 0.000 0.208 87 R C 0.970 177.343 176.300 0.123 0.000 1.131 87 R CA 0.702 56.856 56.100 0.089 0.000 1.054 87 R CB 0.007 30.340 30.300 0.055 0.000 0.954 87 R HN 0.392 nan 8.270 nan 0.000 0.465 88 A N 1.025 123.867 122.820 0.036 0.000 2.309 88 A HA 0.646 9.014 4.320 6.746 0.000 0.298 88 A C 0.215 177.772 177.584 -0.044 0.000 1.165 88 A CA 0.325 52.336 52.037 -0.044 0.000 0.821 88 A CB 0.790 19.741 19.000 -0.083 0.000 1.102 88 A HN 0.459 nan 8.150 nan 0.000 0.500 89 G N -0.038 108.691 108.800 -0.119 0.000 2.293 89 G HA2 0.200 8.207 3.960 6.746 0.000 0.282 89 G HA3 0.200 8.207 3.960 6.746 0.000 0.282 89 G C -1.261 173.809 174.900 0.284 0.000 1.299 89 G CA -0.603 44.536 45.100 0.064 0.000 1.018 89 G HN 1.058 nan 8.290 nan 0.000 0.478 90 Y N 0.369 120.867 120.300 0.330 0.000 2.323 90 Y HA 0.679 9.279 4.550 6.750 0.000 0.331 90 Y C -0.542 175.484 175.900 0.210 0.000 1.092 90 Y CA -0.313 58.010 58.100 0.371 0.000 1.150 90 Y CB 1.157 39.764 38.460 0.245 0.000 1.200 90 Y HN 0.441 nan 8.280 nan 0.000 0.472 91 Y N 6.078 126.208 120.300 -0.282 0.000 2.402 91 Y HA 0.350 8.947 4.550 6.743 0.000 0.332 91 Y C -0.815 174.802 175.900 -0.472 0.000 0.960 91 Y CA -1.226 56.730 58.100 -0.240 0.000 1.228 91 Y CB 0.350 38.752 38.460 -0.097 0.000 1.120 91 Y HN 0.426 nan 8.280 nan 0.000 0.491 92 L N 2.628 123.329 121.223 -0.871 0.000 2.395 92 L HA 0.348 8.736 4.340 6.746 0.000 0.269 92 L C 0.777 177.430 176.870 -0.361 0.000 1.133 92 L CA -0.011 54.496 54.840 -0.556 0.000 0.812 92 L CB 0.812 42.382 42.059 -0.815 0.000 1.125 92 L HN 0.679 nan 8.230 nan 0.000 0.452 93 S N 2.492 118.087 115.700 -0.175 0.000 2.600 93 S HA 0.591 9.108 4.470 6.746 0.000 0.265 93 S C -0.166 174.389 174.600 -0.075 0.000 1.325 93 S CA -0.545 57.595 58.200 -0.099 0.000 1.002 93 S CB 0.488 63.633 63.200 -0.091 0.000 0.921 93 S HN 0.403 nan 8.310 nan 0.000 0.554 94 I N 1.513 122.077 120.570 -0.010 0.000 2.563 94 I HA 0.320 8.538 4.170 6.746 0.000 0.276 94 I C -2.716 173.398 176.117 -0.004 0.000 1.074 94 I CA -2.355 58.957 61.300 0.020 0.000 1.124 94 I CB 1.562 39.612 38.000 0.083 0.000 1.225 94 I HN 0.395 nan 8.210 nan 0.000 0.482 95 P HA 0.029 nan 4.420 nan 0.000 0.262 95 P C 1.062 178.345 177.300 -0.028 0.000 1.182 95 P CA 1.007 64.081 63.100 -0.043 0.000 0.761 95 P CB 0.636 32.311 31.700 -0.041 0.000 0.795 96 G N 2.577 111.348 108.800 -0.048 0.000 2.241 96 G HA2 -0.248 7.760 3.960 6.746 0.000 0.244 96 G HA3 -0.248 7.760 3.960 6.746 0.000 0.244 96 G C 1.008 175.899 174.900 -0.015 0.000 0.998 96 G CA 0.243 45.324 45.100 -0.032 0.000 0.621 96 G HN 0.513 nan 8.290 nan 0.000 0.519 97 K N -0.717 119.681 120.400 -0.003 0.000 2.556 97 K HA 0.241 8.608 4.320 6.746 0.000 0.201 97 K C 0.600 177.224 176.600 0.041 0.000 1.423 97 K CA 0.635 56.935 56.287 0.022 0.000 1.010 97 K CB 1.015 33.536 32.500 0.035 0.000 1.409 97 K HN 0.366 nan 8.250 nan 0.000 0.538 98 K N 0.765 121.187 120.400 0.036 0.000 2.637 98 K HA 0.459 8.827 4.320 6.746 0.000 0.248 98 K C -0.003 176.608 176.600 0.019 0.000 0.971 98 K CA -0.063 56.260 56.287 0.061 0.000 0.858 98 K CB 1.673 34.226 32.500 0.088 0.000 1.170 98 K HN -0.045 nan 8.250 nan 0.000 0.443 99 A N 3.889 126.732 122.820 0.038 0.000 1.898 99 A HA 0.035 8.403 4.320 6.746 0.000 0.214 99 A C 0.696 178.254 177.584 -0.043 0.000 1.183 99 A CA 0.566 52.595 52.037 -0.015 0.000 0.622 99 A CB 0.018 19.068 19.000 0.082 0.000 0.824 99 A HN 0.447 nan 8.150 nan 0.000 0.444 100 V N 1.580 121.457 119.914 -0.061 0.000 2.843 100 V HA 0.326 8.494 4.120 6.746 0.000 0.305 100 V C -0.112 175.857 176.094 -0.208 0.000 1.065 100 V CA 0.184 62.313 62.300 -0.285 0.000 1.116 100 V CB 0.834 32.381 31.823 -0.460 0.000 0.968 100 V HN 0.725 nan 8.190 nan 0.000 0.487 101 E N 4.620 124.657 120.200 -0.272 0.000 2.408 101 E HA 0.798 9.196 4.350 6.746 0.000 0.275 101 E C -1.296 175.124 176.600 -0.299 0.000 0.935 101 E CA -0.781 55.486 56.400 -0.222 0.000 0.775 101 E CB 2.291 31.923 29.700 -0.113 0.000 1.277 101 E HN 0.744 nan 8.360 nan 0.000 0.455 102 S N 0.575 116.048 115.700 -0.378 0.000 2.643 102 S HA 0.690 9.208 4.470 6.746 0.000 0.270 102 S C -1.581 172.795 174.600 -0.373 0.000 1.166 102 S CA -0.995 57.040 58.200 -0.275 0.000 0.815 102 S CB 1.350 64.362 63.200 -0.312 0.000 1.139 102 S HN 0.607 nan 8.310 nan 0.000 0.472 103 F N 1.033 120.894 119.950 -0.149 0.000 2.536 103 F HA 0.702 9.280 4.527 6.752 0.000 0.322 103 F C -0.632 175.220 175.800 0.087 0.000 1.144 103 F CA -0.806 57.208 58.000 0.024 0.000 0.924 103 F CB 1.497 40.705 39.000 0.346 0.000 1.181 103 F HN 1.067 nan 8.300 nan 0.000 0.438 104 C N 8.054 127.068 119.300 -0.476 0.000 2.382 104 C HA 0.861 9.368 4.460 6.746 0.000 0.327 104 C C -1.235 173.434 174.990 -0.536 0.000 1.250 104 C CA -0.371 58.416 59.018 -0.386 0.000 1.707 104 C CB -0.251 27.369 27.740 -0.200 0.000 2.272 104 C HN 0.844 nan 8.230 nan 0.000 0.506 105 Y N 4.148 124.199 120.300 -0.415 0.000 2.581 105 Y HA 0.832 9.435 4.550 6.755 0.000 0.345 105 Y C -1.086 174.770 175.900 -0.073 0.000 1.036 105 Y CA -1.485 56.405 58.100 -0.350 0.000 1.042 105 Y CB 0.498 38.691 38.460 -0.445 0.000 1.289 105 Y HN 0.611 nan 8.280 nan 0.000 0.471 106 L N 1.117 122.345 121.223 0.009 0.000 2.391 106 L HA 0.437 8.824 4.340 6.746 0.000 0.266 106 L C 0.037 176.691 176.870 -0.361 0.000 1.035 106 L CA -1.561 53.257 54.840 -0.036 0.000 0.877 106 L CB 0.686 42.793 42.059 0.080 0.000 1.504 106 L HN 0.734 nan 8.230 nan 0.000 0.503 107 N N 1.369 119.692 118.700 -0.629 0.000 2.374 107 N HA -0.036 8.752 4.740 6.746 0.000 0.269 107 N C -1.968 173.107 175.510 -0.723 0.000 1.310 107 N CA -0.806 51.605 53.050 -1.065 0.000 0.877 107 N CB 0.974 38.680 38.487 -1.300 0.000 1.096 107 N HN 0.236 nan 8.380 nan 0.000 0.484 108 P HA -0.055 nan 4.420 nan 0.000 0.223 108 P C 0.390 177.701 177.300 0.018 0.000 1.144 108 P CA 0.872 63.892 63.100 -0.133 0.000 0.783 108 P CB 0.270 31.938 31.700 -0.052 0.000 0.771 109 N N -1.393 117.307 118.700 -0.000 0.000 2.515 109 N HA -0.016 8.772 4.740 6.746 0.000 0.185 109 N C -0.064 175.612 175.510 0.277 0.000 1.109 109 N CA 0.498 53.628 53.050 0.135 0.000 0.903 109 N CB -0.286 38.303 38.487 0.170 0.000 0.969 109 N HN 0.118 nan 8.380 nan 0.000 0.450 110 F N 1.809 121.783 119.950 0.039 0.000 2.509 110 F HA 0.173 8.742 4.527 6.738 0.000 0.350 110 F C 1.413 177.247 175.800 0.057 0.000 1.220 110 F CA -1.009 56.971 58.000 -0.034 0.000 1.151 110 F CB -0.847 38.105 39.000 -0.081 0.000 1.379 110 F HN -0.201 nan 8.300 nan 0.000 0.610 111 T N -0.095 114.635 114.554 0.293 0.000 2.905 111 T HA 0.469 8.867 4.350 6.746 0.000 0.283 111 T C -2.048 172.750 174.700 0.164 0.000 1.031 111 T CA -2.276 59.942 62.100 0.197 0.000 1.002 111 T CB 2.186 71.152 68.868 0.163 0.000 1.200 111 T HN 0.011 nan 8.240 nan 0.000 0.560 112 P HA -0.022 nan 4.420 nan 0.000 0.221 112 P C 0.729 178.077 177.300 0.079 0.000 1.145 112 P CA 0.900 64.049 63.100 0.081 0.000 0.795 112 P CB -0.019 31.718 31.700 0.063 0.000 0.775 113 D N -2.951 117.505 120.400 0.093 0.000 2.277 113 D HA -0.091 8.597 4.640 6.746 0.000 0.208 113 D C 0.851 177.195 176.300 0.075 0.000 0.962 113 D CA 0.710 54.749 54.000 0.066 0.000 0.865 113 D CB -0.597 40.235 40.800 0.053 0.000 0.939 113 D HN 0.280 nan 8.370 nan 0.000 0.510 114 H N 2.180 121.275 119.070 0.041 0.000 2.886 114 H HA 0.010 8.615 4.556 6.748 0.000 0.329 114 H C -1.434 173.875 175.328 -0.031 0.000 1.044 114 H CA -1.144 54.926 56.048 0.037 0.000 1.456 114 H CB 1.752 31.579 29.762 0.109 0.000 1.464 114 H HN -0.105 nan 8.280 nan 0.000 0.573 115 P HA -0.122 nan 4.420 nan 0.000 0.220 115 P C 1.274 178.569 177.300 -0.010 0.000 1.148 115 P CA 0.856 63.930 63.100 -0.043 0.000 0.803 115 P CB 0.447 32.081 31.700 -0.110 0.000 0.782 116 R N -0.573 119.999 120.500 0.120 0.000 2.148 116 R HA 0.050 8.438 4.340 6.746 0.000 0.223 116 R C 2.241 178.344 176.300 -0.329 0.000 1.088 116 R CA 0.656 56.563 56.100 -0.321 0.000 0.985 116 R CB -0.874 28.907 30.300 -0.866 0.000 0.880 116 R HN 0.266 nan 8.270 nan 0.000 0.451 117 I N 1.193 121.665 120.570 -0.163 0.000 2.286 117 I HA -0.203 8.015 4.170 6.746 0.000 0.245 117 I C 2.146 178.223 176.117 -0.066 0.000 1.104 117 I CA 1.223 62.456 61.300 -0.112 0.000 1.397 117 I CB -1.003 36.980 38.000 -0.030 0.000 1.072 117 I HN 0.163 nan 8.210 nan 0.000 0.417 118 Q N 0.726 120.505 119.800 -0.035 0.000 2.096 118 Q HA -0.129 8.259 4.340 6.746 0.000 0.204 118 Q C 2.210 178.176 176.000 -0.056 0.000 0.982 118 Q CA 1.911 57.694 55.803 -0.033 0.000 0.850 118 Q CB -0.243 28.481 28.738 -0.023 0.000 0.901 118 Q HN 0.536 nan 8.270 nan 0.000 0.422 119 A N 0.339 123.106 122.820 -0.089 0.000 2.206 119 A HA -0.045 8.323 4.320 6.746 0.000 0.211 119 A C 0.204 177.721 177.584 -0.112 0.000 1.158 119 A CA 0.259 52.236 52.037 -0.100 0.000 0.761 119 A CB 0.207 19.132 19.000 -0.124 0.000 0.801 119 A HN 0.127 nan 8.150 nan 0.000 0.473 120 K N 0.018 120.345 120.400 -0.122 0.000 3.117 120 K HA -0.112 8.256 4.320 6.746 0.000 0.269 120 K C -0.134 176.383 176.600 -0.138 0.000 1.098 120 K CA 1.233 57.456 56.287 -0.106 0.000 0.785 120 K CB -3.278 29.186 32.500 -0.061 0.000 1.242 120 K HN 0.503 nan 8.250 nan 0.000 0.491 121 T N 2.541 116.948 114.554 -0.246 0.000 2.888 121 T HA 0.245 8.643 4.350 6.746 0.000 0.301 121 T C -2.051 172.558 174.700 -0.152 0.000 1.001 121 T CA -0.883 61.026 62.100 -0.317 0.000 1.147 121 T CB 0.760 69.213 68.868 -0.692 0.000 0.931 121 T HN -0.012 nan 8.240 nan 0.000 0.541 122 P HA 0.058 nan 4.420 nan 0.000 0.267 122 P C 1.012 178.370 177.300 0.096 0.000 1.201 122 P CA 0.577 63.696 63.100 0.033 0.000 0.775 122 P CB 0.207 31.964 31.700 0.095 0.000 0.854 123 T N -2.180 112.402 114.554 0.047 0.000 7.013 123 T HA -0.251 8.147 4.350 6.746 0.000 0.288 123 T C 0.052 174.650 174.700 -0.170 0.000 2.146 123 T CA 1.045 63.131 62.100 -0.023 0.000 3.498 123 T CB -2.891 65.992 68.868 0.024 0.000 1.517 123 T HN 0.623 nan 8.240 nan 0.000 1.113 124 H N 2.024 120.984 119.070 -0.183 0.000 2.467 124 H HA 0.846 9.455 4.556 6.755 0.000 0.326 124 H C 0.190 175.379 175.328 -0.233 0.000 1.094 124 H CA -0.331 55.477 56.048 -0.400 0.000 1.253 124 H CB 1.219 30.524 29.762 -0.762 0.000 1.439 124 H HN 0.625 nan 8.280 nan 0.000 0.479 125 E N 1.217 121.419 120.200 0.004 0.000 2.390 125 E HA 0.354 8.752 4.350 6.746 0.000 0.277 125 E C -1.060 175.622 176.600 0.136 0.000 0.939 125 E CA -1.014 55.415 56.400 0.048 0.000 0.769 125 E CB 2.770 32.496 29.700 0.044 0.000 1.251 125 E HN 0.189 nan 8.360 nan 0.000 0.450 126 V N 2.743 122.714 119.914 0.095 0.000 2.488 126 V HA 0.106 8.274 4.120 6.746 0.000 0.277 126 V C 0.205 176.341 176.094 0.070 0.000 1.046 126 V CA -0.745 61.630 62.300 0.125 0.000 0.986 126 V CB 0.599 32.484 31.823 0.104 0.000 0.989 126 V HN 0.570 nan 8.190 nan 0.000 0.475 127 N N 2.724 121.467 118.700 0.071 0.000 2.395 127 N HA 0.167 8.955 4.740 6.746 0.000 0.246 127 N C -0.225 175.175 175.510 -0.183 0.000 1.246 127 N CA -0.030 52.953 53.050 -0.112 0.000 0.879 127 N CB 1.280 39.699 38.487 -0.113 0.000 1.098 127 N HN 0.636 nan 8.380 nan 0.000 0.444 128 V N -1.098 118.608 119.914 -0.348 0.000 2.547 128 V HA 0.766 8.934 4.120 6.746 0.000 0.299 128 V C -0.864 175.005 176.094 -0.375 0.000 1.040 128 V CA -0.896 61.286 62.300 -0.198 0.000 0.913 128 V CB 1.083 32.876 31.823 -0.049 0.000 0.992 128 V HN 0.581 nan 8.190 nan 0.000 0.449 129 W N 2.417 123.846 121.300 0.214 0.000 3.033 129 W HA 0.719 9.428 4.660 6.747 0.000 0.336 129 W C -2.258 174.342 176.519 0.134 0.000 1.173 129 W CA -1.670 55.791 57.345 0.194 0.000 1.185 129 W CB 1.680 31.210 29.460 0.116 0.000 1.425 129 W HN 0.526 nan 8.180 nan 0.000 0.536 130 P HA -0.000 nan 4.420 nan 0.000 0.273 130 P C -0.503 176.955 177.300 0.263 0.000 1.250 130 P CA -0.062 63.163 63.100 0.208 0.000 0.793 130 P CB 0.786 32.482 31.700 -0.007 0.000 1.011 131 D N -0.309 120.230 120.400 0.232 0.000 2.458 131 D HA -0.056 8.632 4.640 6.746 0.000 0.243 131 D C 1.275 177.699 176.300 0.207 0.000 1.146 131 D CA 0.121 54.236 54.000 0.192 0.000 0.877 131 D CB 0.594 41.483 40.800 0.148 0.000 1.176 131 D HN 0.325 nan 8.370 nan 0.000 0.461 132 E N 1.855 122.144 120.200 0.149 0.000 2.085 132 E HA -0.225 8.173 4.350 6.746 0.000 0.194 132 E C 1.747 178.410 176.600 0.105 0.000 0.994 132 E CA 2.357 58.831 56.400 0.124 0.000 0.801 132 E CB -0.400 29.337 29.700 0.062 0.000 0.743 132 E HN 0.640 nan 8.360 nan 0.000 0.453 133 T N -1.745 112.853 114.554 0.074 0.000 2.951 133 T HA -0.051 8.347 4.350 6.746 0.000 0.268 133 T C 1.749 176.458 174.700 0.015 0.000 1.073 133 T CA 1.070 63.193 62.100 0.039 0.000 1.134 133 T CB -0.198 68.687 68.868 0.027 0.000 0.884 133 T HN 0.091 nan 8.240 nan 0.000 0.479 134 K N 0.311 120.727 120.400 0.027 0.000 2.155 134 K HA -0.020 8.348 4.320 6.746 0.000 0.203 134 K C 0.554 176.972 176.600 -0.304 0.000 1.052 134 K CA 0.837 57.073 56.287 -0.084 0.000 0.948 134 K CB -0.004 32.497 32.500 0.002 0.000 0.728 134 K HN 0.573 nan 8.250 nan 0.000 0.448 135 H N 0.538 119.644 119.070 0.061 0.000 2.336 135 H HA 0.212 8.817 4.556 6.748 0.000 0.230 135 H C -2.556 172.844 175.328 0.119 0.000 1.426 135 H CA -2.011 54.091 56.048 0.090 0.000 1.359 135 H CB 0.744 30.580 29.762 0.124 0.000 1.555 135 H HN 0.055 nan 8.280 nan 0.000 0.512 136 P HA 0.014 nan 4.420 nan 0.000 0.268 136 P C 1.237 178.607 177.300 0.118 0.000 1.204 136 P CA 1.016 64.172 63.100 0.092 0.000 0.768 136 P CB 0.987 32.711 31.700 0.039 0.000 0.842 137 G N 2.610 111.465 108.800 0.092 0.000 2.212 137 G HA2 -0.389 7.619 3.960 6.746 0.000 0.266 137 G HA3 -0.389 7.619 3.960 6.746 0.000 0.266 137 G C 0.617 175.597 174.900 0.133 0.000 0.978 137 G CA 0.361 45.511 45.100 0.082 0.000 0.632 137 G HN 0.500 nan 8.290 nan 0.000 0.537 138 F N 1.145 121.125 119.950 0.049 0.000 2.113 138 F HA 0.049 8.623 4.527 6.745 0.000 0.297 138 F C 2.630 178.399 175.800 -0.052 0.000 1.103 138 F CA 2.553 60.601 58.000 0.081 0.000 1.248 138 F CB -0.405 38.636 39.000 0.068 0.000 0.999 138 F HN 0.338 nan 8.300 nan 0.000 0.475 139 Q N 0.129 119.658 119.800 -0.452 0.000 2.084 139 Q HA -0.226 8.162 4.340 6.746 0.000 0.202 139 Q C 1.853 177.371 176.000 -0.805 0.000 0.978 139 Q CA 2.113 57.291 55.803 -1.043 0.000 0.844 139 Q CB -0.292 27.805 28.738 -1.068 0.000 0.898 139 Q HN 0.383 nan 8.270 nan 0.000 0.426 140 D N 0.007 120.156 120.400 -0.419 0.000 2.104 140 D HA -0.179 8.509 4.640 6.746 0.000 0.194 140 D C 1.617 177.786 176.300 -0.220 0.000 0.994 140 D CA 1.234 55.076 54.000 -0.264 0.000 0.830 140 D CB -0.514 40.217 40.800 -0.115 0.000 0.959 140 D HN 0.338 nan 8.370 nan 0.000 0.452 141 F N 1.790 121.588 119.950 -0.252 0.000 2.065 141 F HA -0.214 8.362 4.527 6.748 0.000 0.298 141 F C 2.126 177.812 175.800 -0.190 0.000 1.112 141 F CA 2.014 59.909 58.000 -0.176 0.000 1.212 141 F CB -0.552 38.364 39.000 -0.140 0.000 0.975 141 F HN -0.053 nan 8.300 nan 0.000 0.476 142 A N 0.131 122.293 122.820 -1.098 0.000 1.930 142 A HA -0.128 8.240 4.320 6.746 0.000 0.217 142 A C 2.158 179.436 177.584 -0.511 0.000 1.175 142 A CA 1.584 52.946 52.037 -1.124 0.000 0.627 142 A CB -0.878 17.415 19.000 -1.178 0.000 0.815 142 A HN 0.608 nan 8.150 nan 0.000 0.443 143 E N -0.916 118.981 120.200 -0.505 0.000 2.051 143 E HA -0.258 8.140 4.350 6.746 0.000 0.192 143 E C 2.252 178.763 176.600 -0.148 0.000 0.991 143 E CA 1.450 57.685 56.400 -0.275 0.000 0.799 143 E CB -0.148 29.391 29.700 -0.268 0.000 0.748 143 E HN 0.661 nan 8.360 nan 0.000 0.449 144 Q N 0.273 120.013 119.800 -0.101 0.000 2.124 144 Q HA -0.213 8.175 4.340 6.746 0.000 0.202 144 Q C 1.844 177.834 176.000 -0.016 0.000 0.977 144 Q CA 1.361 57.186 55.803 0.037 0.000 0.850 144 Q CB -0.444 28.314 28.738 0.033 0.000 0.901 144 Q HN 0.364 nan 8.270 nan 0.000 0.429 145 Y N -0.373 119.779 120.300 -0.247 0.000 2.165 145 Y HA -0.310 8.287 4.550 6.745 0.000 0.286 145 Y C 1.952 177.722 175.900 -0.217 0.000 1.155 145 Y CA 2.023 59.981 58.100 -0.236 0.000 1.164 145 Y CB -0.796 37.408 38.460 -0.428 0.000 0.978 145 Y HN 0.320 nan 8.280 nan 0.000 0.513 146 Y N -0.895 119.120 120.300 -0.474 0.000 2.114 146 Y HA -0.347 8.250 4.550 6.745 0.000 0.282 146 Y C 1.932 177.393 175.900 -0.732 0.000 1.165 146 Y CA 2.294 59.984 58.100 -0.683 0.000 1.148 146 Y CB -0.853 37.209 38.460 -0.663 0.000 0.972 146 Y HN 0.234 nan 8.280 nan 0.000 0.504 147 W N 0.054 121.346 121.300 -0.013 0.000 2.436 147 W HA -0.110 8.599 4.660 6.748 0.000 0.284 147 W C 2.112 178.558 176.519 -0.122 0.000 1.225 147 W CA 0.488 57.800 57.345 -0.056 0.000 1.271 147 W CB -0.230 29.188 29.460 -0.070 0.000 1.114 147 W HN 0.009 nan 8.180 nan 0.000 0.559 148 D N 0.046 120.421 120.400 -0.041 0.000 2.084 148 D HA -0.189 8.499 4.640 6.746 0.000 0.194 148 D C 2.239 178.388 176.300 -0.252 0.000 0.990 148 D CA 1.380 55.320 54.000 -0.101 0.000 0.826 148 D CB -0.924 39.825 40.800 -0.086 0.000 0.971 148 D HN -0.011 nan 8.370 nan 0.000 0.453 149 V N 0.245 119.762 119.914 -0.662 0.000 2.667 149 V HA -0.161 8.007 4.120 6.746 0.000 0.252 149 V C 1.955 177.652 176.094 -0.663 0.000 1.065 149 V CA 0.929 62.725 62.300 -0.839 0.000 1.083 149 V CB -0.442 30.573 31.823 -1.347 0.000 0.692 149 V HN 0.059 nan 8.190 nan 0.000 0.468 150 F N 1.783 121.332 119.950 -0.668 0.000 2.095 150 F HA -0.057 8.520 4.527 6.749 0.000 0.298 150 F C 2.136 178.026 175.800 0.149 0.000 1.104 150 F CA 2.095 60.048 58.000 -0.078 0.000 1.232 150 F CB -0.922 38.106 39.000 0.047 0.000 0.987 150 F HN 0.201 nan 8.300 nan 0.000 0.475 151 G N 0.385 109.394 108.800 0.348 0.000 2.418 151 G HA2 -0.281 7.726 3.960 6.746 0.000 0.217 151 G HA3 -0.281 7.726 3.960 6.746 0.000 0.217 151 G C 1.594 176.661 174.900 0.279 0.000 1.158 151 G CA 0.907 46.197 45.100 0.316 0.000 0.771 151 G HN 0.451 nan 8.290 nan 0.000 0.545 152 L N 1.255 122.583 121.223 0.176 0.000 2.012 152 L HA -0.052 8.336 4.340 6.746 0.000 0.210 152 L C 2.812 179.745 176.870 0.105 0.000 1.073 152 L CA 2.616 57.591 54.840 0.226 0.000 0.748 152 L CB -0.736 41.326 42.059 0.006 0.000 0.891 152 L HN 0.162 nan 8.230 nan 0.000 0.431 153 S N -1.133 114.579 115.700 0.020 0.000 2.383 153 S HA -0.187 8.330 4.470 6.746 0.000 0.227 153 S C 2.094 176.680 174.600 -0.023 0.000 1.026 153 S CA 1.309 59.491 58.200 -0.029 0.000 0.981 153 S CB -0.460 62.741 63.200 0.002 0.000 0.818 153 S HN 0.660 nan 8.310 nan 0.000 0.472 154 S N 1.480 117.236 115.700 0.094 0.000 2.368 154 S HA -0.098 8.420 4.470 6.746 0.000 0.225 154 S C 2.058 176.740 174.600 0.135 0.000 1.030 154 S CA 1.229 59.523 58.200 0.156 0.000 0.999 154 S CB -0.454 62.883 63.200 0.228 0.000 0.844 154 S HN 0.537 nan 8.310 nan 0.000 0.459 155 A N 1.424 124.321 122.820 0.128 0.000 1.902 155 A HA 0.058 8.426 4.320 6.746 0.000 0.217 155 A C 2.211 179.790 177.584 -0.008 0.000 1.181 155 A CA 1.408 53.451 52.037 0.010 0.000 0.623 155 A CB -0.815 18.040 19.000 -0.242 0.000 0.818 155 A HN 0.574 nan 8.150 nan 0.000 0.443 156 L N -0.576 120.661 121.223 0.024 0.000 2.046 156 L HA -0.189 8.199 4.340 6.746 0.000 0.208 156 L C 2.508 179.525 176.870 0.246 0.000 1.077 156 L CA 1.050 55.959 54.840 0.116 0.000 0.747 156 L CB -0.576 41.573 42.059 0.151 0.000 0.896 156 L HN 0.378 nan 8.230 nan 0.000 0.432 157 L N -0.372 120.958 121.223 0.178 0.000 2.131 157 L HA -0.224 8.164 4.340 6.746 0.000 0.210 157 L C 2.601 179.685 176.870 0.356 0.000 1.092 157 L CA 1.257 56.244 54.840 0.244 0.000 0.759 157 L CB -0.463 41.669 42.059 0.121 0.000 0.903 157 L HN 0.262 nan 8.230 nan 0.000 0.435 158 K N 0.039 120.578 120.400 0.232 0.000 2.026 158 K HA -0.125 8.243 4.320 6.746 0.000 0.208 158 K C 2.189 178.899 176.600 0.184 0.000 1.048 158 K CA 1.303 57.708 56.287 0.196 0.000 0.929 158 K CB -0.549 32.020 32.500 0.114 0.000 0.713 158 K HN 0.386 nan 8.250 nan 0.000 0.439 159 G N 0.724 109.598 108.800 0.124 0.000 2.491 159 G HA2 -0.282 7.726 3.960 6.746 0.000 0.218 159 G HA3 -0.282 7.726 3.960 6.746 0.000 0.218 159 G C 1.266 176.228 174.900 0.105 0.000 1.180 159 G CA 1.071 46.192 45.100 0.035 0.000 0.774 159 G HN 0.229 nan 8.290 nan 0.000 0.562 160 Y N 1.311 121.731 120.300 0.200 0.000 2.181 160 Y HA 0.005 8.618 4.550 6.770 0.000 0.288 160 Y C 3.206 179.394 175.900 0.480 0.000 1.146 160 Y CA 1.109 59.403 58.100 0.323 0.000 1.164 160 Y CB -0.428 38.170 38.460 0.231 0.000 0.982 160 Y HN 0.277 nan 8.280 nan 0.000 0.515 161 A N 0.100 123.326 122.820 0.677 0.000 1.883 161 A HA -0.187 8.181 4.320 6.746 0.000 0.217 161 A C 2.252 179.947 177.584 0.185 0.000 1.186 161 A CA 1.807 54.095 52.037 0.418 0.000 0.624 161 A CB -1.155 18.031 19.000 0.310 0.000 0.822 161 A HN 0.471 nan 8.150 nan 0.000 0.444 162 L N -0.808 120.512 121.223 0.162 0.000 2.046 162 L HA -0.209 8.179 4.340 6.746 0.000 0.208 162 L C 3.101 180.025 176.870 0.090 0.000 1.077 162 L CA 1.020 55.908 54.840 0.079 0.000 0.747 162 L CB -0.630 41.462 42.059 0.056 0.000 0.896 162 L HN 0.454 nan 8.230 nan 0.000 0.432 163 A N 0.042 122.952 122.820 0.149 0.000 1.948 163 A HA -0.174 8.194 4.320 6.746 0.000 0.220 163 A C 2.080 179.806 177.584 0.237 0.000 1.177 163 A CA 1.540 53.692 52.037 0.192 0.000 0.636 163 A CB -0.631 18.514 19.000 0.241 0.000 0.815 163 A HN 0.428 nan 8.150 nan 0.000 0.449 164 L N -1.320 120.038 121.223 0.225 0.000 2.611 164 L HA 0.254 8.642 4.340 6.746 0.000 0.229 164 L C 1.517 178.379 176.870 -0.013 0.000 1.137 164 L CA 0.474 55.400 54.840 0.143 0.000 0.901 164 L CB 0.003 42.211 42.059 0.249 0.000 1.098 164 L HN 0.584 nan 8.230 nan 0.000 0.456 165 G N -0.500 108.278 108.800 -0.037 0.000 2.141 165 G HA2 -0.212 7.795 3.960 6.746 0.000 0.242 165 G HA3 -0.212 7.795 3.960 6.746 0.000 0.242 165 G C 0.331 175.105 174.900 -0.210 0.000 0.982 165 G CA -0.114 44.919 45.100 -0.111 0.000 0.662 165 G HN 0.184 nan 8.290 nan 0.000 0.527 166 K N 0.241 120.489 120.400 -0.253 0.000 2.267 166 K HA 0.516 8.884 4.320 6.746 0.000 0.236 166 K C 0.432 176.952 176.600 -0.133 0.000 1.030 166 K CA -0.837 55.250 56.287 -0.332 0.000 0.930 166 K CB 0.970 33.072 32.500 -0.664 0.000 1.182 166 K HN 0.365 nan 8.250 nan 0.000 0.474 167 E N 1.350 121.502 120.200 -0.080 0.000 2.398 167 E HA -0.084 8.314 4.350 6.746 0.000 0.263 167 E C 0.849 177.481 176.600 0.053 0.000 1.046 167 E CA 0.198 56.598 56.400 -0.000 0.000 0.908 167 E CB 0.642 30.353 29.700 0.018 0.000 0.963 167 E HN 0.561 nan 8.360 nan 0.000 0.431 168 E N 2.816 123.054 120.200 0.064 0.000 2.333 168 E HA -0.235 8.163 4.350 6.746 0.000 0.198 168 E C 0.705 177.389 176.600 0.140 0.000 1.007 168 E CA 1.189 57.651 56.400 0.104 0.000 0.845 168 E CB -0.165 29.586 29.700 0.086 0.000 0.766 168 E HN 0.498 nan 8.360 nan 0.000 0.507 169 N N 0.459 119.227 118.700 0.113 0.000 2.322 169 N HA -0.090 8.698 4.740 6.746 0.000 0.194 169 N C 1.104 176.670 175.510 0.093 0.000 1.126 169 N CA -0.149 52.965 53.050 0.107 0.000 0.845 169 N CB -0.623 37.900 38.487 0.059 0.000 0.976 169 N HN 0.238 nan 8.380 nan 0.000 0.475 170 F N 0.728 120.636 119.950 -0.071 0.000 2.126 170 F HA -0.067 8.505 4.527 6.742 0.000 0.299 170 F C 1.050 176.751 175.800 -0.165 0.000 1.096 170 F CA 1.552 59.430 58.000 -0.204 0.000 1.255 170 F CB -0.036 38.724 39.000 -0.399 0.000 0.997 170 F HN -0.046 nan 8.300 nan 0.000 0.479 171 F N -0.228 119.865 119.950 0.239 0.000 2.274 171 F HA 0.245 8.825 4.527 6.755 0.000 0.288 171 F C 2.502 178.393 175.800 0.151 0.000 1.069 171 F CA 0.781 58.890 58.000 0.181 0.000 1.343 171 F CB -1.496 37.613 39.000 0.181 0.000 1.089 171 F HN -0.045 nan 8.300 nan 0.000 0.517 172 A N 1.252 124.264 122.820 0.320 0.000 2.019 172 A HA -0.194 8.173 4.320 6.746 0.000 0.219 172 A C 2.284 179.987 177.584 0.199 0.000 1.164 172 A CA 1.598 53.796 52.037 0.268 0.000 0.644 172 A CB -0.920 18.219 19.000 0.231 0.000 0.805 172 A HN 0.473 nan 8.150 nan 0.000 0.449 173 R N -1.223 119.309 120.500 0.053 0.000 2.193 173 R HA -0.147 8.241 4.340 6.746 0.000 0.229 173 R C 1.023 177.234 176.300 -0.148 0.000 1.110 173 R CA 1.690 57.732 56.100 -0.096 0.000 0.988 173 R CB -0.679 29.475 30.300 -0.244 0.000 0.871 173 R HN 0.628 nan 8.270 nan 0.000 0.458 174 H N -0.914 118.227 119.070 0.119 0.000 2.551 174 H HA 0.106 8.715 4.556 6.756 0.000 0.271 174 H C -0.625 174.826 175.328 0.205 0.000 0.984 174 H CA -0.006 56.112 56.048 0.116 0.000 1.164 174 H CB 0.261 30.059 29.762 0.060 0.000 1.437 174 H HN 0.090 nan 8.280 nan 0.000 0.550 175 F N 2.442 122.478 119.950 0.143 0.000 2.366 175 F HA 0.359 8.937 4.527 6.753 0.000 0.366 175 F C -0.645 175.354 175.800 0.331 0.000 1.096 175 F CA -0.969 57.110 58.000 0.131 0.000 1.060 175 F CB 0.395 39.375 39.000 -0.034 0.000 1.282 175 F HN -0.287 nan 8.300 nan 0.000 0.450 176 K N 6.828 127.347 120.400 0.198 0.000 2.427 176 K HA 0.372 8.740 4.320 6.746 0.000 0.252 176 K C -2.262 174.406 176.600 0.113 0.000 0.931 176 K CA -1.849 54.557 56.287 0.197 0.000 0.793 176 K CB 2.321 34.912 32.500 0.152 0.000 1.211 176 K HN 0.133 nan 8.250 nan 0.000 0.426 177 P HA -0.170 nan 4.420 nan 0.000 0.218 177 P C 0.153 177.478 177.300 0.041 0.000 1.148 177 P CA 1.192 64.178 63.100 -0.190 0.000 0.822 177 P CB 0.287 31.637 31.700 -0.583 0.000 0.784 178 D N -0.855 119.583 120.400 0.065 0.000 2.264 178 D HA -0.110 8.578 4.640 6.746 0.000 0.208 178 D C 0.852 177.383 176.300 0.386 0.000 0.966 178 D CA 1.350 55.459 54.000 0.182 0.000 0.864 178 D CB -0.232 40.639 40.800 0.118 0.000 0.933 178 D HN 0.383 nan 8.370 nan 0.000 0.499 179 D N -2.437 118.168 120.400 0.342 0.000 2.497 179 D HA -0.025 8.663 4.640 6.746 0.000 0.256 179 D C 0.288 176.845 176.300 0.428 0.000 1.273 179 D CA -0.227 54.064 54.000 0.485 0.000 0.812 179 D CB -0.675 40.374 40.800 0.416 0.000 1.190 179 D HN -0.175 nan 8.370 nan 0.000 0.524 180 T N 0.776 115.502 114.554 0.287 0.000 2.916 180 T HA 0.188 8.586 4.350 6.746 0.000 0.303 180 T C 1.015 175.872 174.700 0.261 0.000 1.025 180 T CA -0.159 62.103 62.100 0.272 0.000 1.142 180 T CB 0.397 69.435 68.868 0.284 0.000 0.947 180 T HN 0.166 nan 8.240 nan 0.000 0.544 181 L N 3.862 125.228 121.223 0.237 0.000 2.627 181 L HA 0.327 8.714 4.340 6.746 0.000 0.232 181 L C 1.593 178.543 176.870 0.133 0.000 1.150 181 L CA -0.505 54.459 54.840 0.207 0.000 0.917 181 L CB -0.711 41.448 42.059 0.166 0.000 1.104 181 L HN 0.721 nan 8.230 nan 0.000 0.445 182 A N 0.424 123.315 122.820 0.120 0.000 2.520 182 A HA 0.351 8.719 4.320 6.746 0.000 0.235 182 A C 0.543 178.139 177.584 0.021 0.000 1.065 182 A CA 0.254 52.248 52.037 -0.072 0.000 0.764 182 A CB 0.173 19.017 19.000 -0.260 0.000 1.002 182 A HN 0.355 nan 8.150 nan 0.000 0.502 183 S N 0.214 115.859 115.700 -0.092 0.000 2.570 183 S HA 0.688 9.206 4.470 6.746 0.000 0.286 183 S C -0.820 173.772 174.600 -0.013 0.000 1.099 183 S CA -0.740 57.475 58.200 0.025 0.000 0.913 183 S CB 1.505 64.743 63.200 0.063 0.000 1.085 183 S HN 0.828 nan 8.310 nan 0.000 0.480 184 V N 1.941 121.766 119.914 -0.149 0.000 2.483 184 V HA 0.624 8.792 4.120 6.746 0.000 0.295 184 V C -0.676 175.288 176.094 -0.216 0.000 1.035 184 V CA -0.586 61.583 62.300 -0.218 0.000 0.896 184 V CB 1.570 33.062 31.823 -0.552 0.000 0.986 184 V HN 0.842 nan 8.190 nan 0.000 0.447 185 V N 6.038 125.924 119.914 -0.048 0.000 2.483 185 V HA 0.438 8.606 4.120 6.746 0.000 0.297 185 V C -0.341 175.815 176.094 0.103 0.000 1.027 185 V CA -0.518 61.776 62.300 -0.011 0.000 0.855 185 V CB 1.735 33.544 31.823 -0.023 0.000 0.995 185 V HN 0.645 nan 8.190 nan 0.000 0.424 186 L N 6.247 127.605 121.223 0.225 0.000 2.288 186 L HA 0.535 8.923 4.340 6.746 0.000 0.283 186 L C -0.431 176.665 176.870 0.377 0.000 1.072 186 L CA -0.052 54.997 54.840 0.348 0.000 0.862 186 L CB 0.450 42.777 42.059 0.446 0.000 1.245 186 L HN 0.499 nan 8.230 nan 0.000 0.432 187 I N 3.531 124.246 120.570 0.242 0.000 2.331 187 I HA 0.345 8.563 4.170 6.746 0.000 0.292 187 I C 0.349 176.478 176.117 0.021 0.000 0.998 187 I CA -0.348 60.983 61.300 0.050 0.000 1.267 187 I CB 1.404 39.389 38.000 -0.025 0.000 1.386 187 I HN 0.568 nan 8.210 nan 0.000 0.476 188 R N 6.140 126.453 120.500 -0.312 0.000 2.295 188 R HA 0.390 8.778 4.340 6.746 0.000 0.324 188 R C -1.778 174.344 176.300 -0.297 0.000 0.968 188 R CA -0.499 55.378 56.100 -0.372 0.000 0.837 188 R CB 0.852 30.688 30.300 -0.774 0.000 1.133 188 R HN 0.451 nan 8.270 nan 0.000 0.450 189 Y N 6.096 126.381 120.300 -0.026 0.000 2.342 189 Y HA 0.366 8.961 4.550 6.743 0.000 0.338 189 Y C -1.870 174.063 175.900 0.054 0.000 0.965 189 Y CA -2.108 56.014 58.100 0.036 0.000 1.159 189 Y CB 1.749 40.248 38.460 0.065 0.000 1.157 189 Y HN 0.520 nan 8.280 nan 0.000 0.486 190 P HA 0.094 nan 4.420 nan 0.000 0.282 190 P C -1.341 176.102 177.300 0.238 0.000 1.259 190 P CA -0.533 62.657 63.100 0.150 0.000 0.826 190 P CB 1.508 33.232 31.700 0.040 0.000 1.064 191 Y N 2.109 122.474 120.300 0.108 0.000 2.335 191 Y HA 0.454 9.052 4.550 6.746 0.000 0.331 191 Y C -0.809 175.150 175.900 0.097 0.000 1.094 191 Y CA 0.169 58.347 58.100 0.130 0.000 1.253 191 Y CB 0.289 38.795 38.460 0.077 0.000 1.203 191 Y HN 0.157 nan 8.280 nan 0.000 0.508 192 L N 6.128 127.038 121.223 -0.521 0.000 2.436 192 L HA 0.366 8.754 4.340 6.746 0.000 0.268 192 L C -1.584 175.007 176.870 -0.466 0.000 0.974 192 L CA -0.880 53.712 54.840 -0.413 0.000 0.826 192 L CB 2.144 43.938 42.059 -0.442 0.000 1.291 192 L HN 0.583 nan 8.230 nan 0.000 0.406 193 D N 3.954 124.185 120.400 -0.281 0.000 2.476 193 D HA 0.471 9.159 4.640 6.746 0.000 0.251 193 D C -2.232 174.053 176.300 -0.025 0.000 1.291 193 D CA -0.935 52.996 54.000 -0.115 0.000 0.939 193 D CB 1.626 42.427 40.800 0.002 0.000 1.221 193 D HN 0.239 nan 8.370 nan 0.000 0.567 194 P HA 0.218 nan 4.420 nan 0.000 0.274 194 P C -1.123 176.195 177.300 0.030 0.000 1.231 194 P CA -0.409 62.707 63.100 0.025 0.000 0.790 194 P CB 0.513 32.230 31.700 0.028 0.000 0.951 195 Y N 3.383 123.674 120.300 -0.014 0.000 2.327 195 Y HA 0.264 8.862 4.550 6.745 0.000 0.336 195 Y C -1.832 174.051 175.900 -0.028 0.000 1.035 195 Y CA -2.205 55.906 58.100 0.019 0.000 1.165 195 Y CB 0.668 39.234 38.460 0.177 0.000 1.181 195 Y HN 0.289 nan 8.280 nan 0.000 0.494 196 P HA 0.041 nan 4.420 nan 0.000 0.276 196 P C 0.060 177.406 177.300 0.077 0.000 1.243 196 P CA -0.019 63.103 63.100 0.038 0.000 0.768 196 P CB 1.320 33.003 31.700 -0.029 0.000 0.856 197 E N 2.708 122.903 120.200 -0.009 0.000 2.209 197 E HA -0.167 8.230 4.350 6.746 0.000 0.196 197 E C 1.871 178.443 176.600 -0.045 0.000 0.993 197 E CA 1.452 57.806 56.400 -0.077 0.000 0.819 197 E CB -0.458 29.187 29.700 -0.092 0.000 0.745 197 E HN 0.604 nan 8.360 nan 0.000 0.477 198 A N 0.912 123.725 122.820 -0.011 0.000 2.070 198 A HA -0.034 8.334 4.320 6.746 0.000 0.220 198 A C 2.146 179.747 177.584 0.028 0.000 1.159 198 A CA 1.517 53.555 52.037 0.002 0.000 0.656 198 A CB -0.179 18.825 19.000 0.006 0.000 0.800 198 A HN 0.203 nan 8.150 nan 0.000 0.453 199 A N -0.931 121.928 122.820 0.065 0.000 2.307 199 A HA 0.519 8.887 4.320 6.746 0.000 0.218 199 A C 0.495 178.174 177.584 0.159 0.000 1.228 199 A CA -0.092 52.028 52.037 0.138 0.000 0.857 199 A CB -0.208 18.906 19.000 0.190 0.000 0.897 199 A HN 0.393 nan 8.150 nan 0.000 0.495 200 I N 0.349 120.930 120.570 0.018 0.000 2.433 200 I HA 0.297 8.515 4.170 6.746 0.000 0.292 200 I C -0.602 175.477 176.117 -0.062 0.000 1.001 200 I CA -0.672 60.570 61.300 -0.097 0.000 1.119 200 I CB 2.089 39.842 38.000 -0.413 0.000 1.289 200 I HN 0.031 nan 8.210 nan 0.000 0.438 201 K N 3.557 123.942 120.400 -0.024 0.000 2.123 201 K HA 0.588 8.955 4.320 6.746 0.000 0.259 201 K C -0.688 175.891 176.600 -0.036 0.000 0.960 201 K CA -0.626 55.645 56.287 -0.026 0.000 0.872 201 K CB 1.751 34.243 32.500 -0.013 0.000 1.079 201 K HN 0.424 nan 8.250 nan 0.000 0.440 202 T N 1.554 116.088 114.554 -0.034 0.000 2.770 202 T HA 0.420 8.817 4.350 6.746 0.000 0.283 202 T C -0.211 174.481 174.700 -0.012 0.000 0.988 202 T CA -0.719 61.362 62.100 -0.031 0.000 0.957 202 T CB 1.339 70.184 68.868 -0.038 0.000 0.930 202 T HN 0.677 nan 8.240 nan 0.000 0.443 203 A N 2.457 125.270 122.820 -0.012 0.000 2.386 203 A HA 0.641 9.009 4.320 6.746 0.000 0.246 203 A C 1.819 179.409 177.584 0.010 0.000 1.089 203 A CA 0.054 52.091 52.037 0.001 0.000 0.790 203 A CB -0.271 18.706 19.000 -0.040 0.000 1.042 203 A HN 1.031 nan 8.150 nan 0.000 0.497 204 A N 0.633 123.471 122.820 0.029 0.000 1.948 204 A HA -0.205 8.163 4.320 6.746 0.000 0.220 204 A C 1.449 179.044 177.584 0.020 0.000 1.177 204 A CA 2.306 54.359 52.037 0.026 0.000 0.636 204 A CB -0.699 18.322 19.000 0.034 0.000 0.815 204 A HN 0.956 nan 8.150 nan 0.000 0.449 205 D N -2.450 117.963 120.400 0.022 0.000 2.328 205 D HA 0.294 8.981 4.640 6.746 0.000 0.226 205 D C 1.130 177.436 176.300 0.011 0.000 1.066 205 D CA 1.009 55.023 54.000 0.024 0.000 0.861 205 D CB -0.500 40.330 40.800 0.049 0.000 0.912 205 D HN 0.856 nan 8.370 nan 0.000 0.521 206 G N -0.616 108.186 108.800 0.002 0.000 2.195 206 G HA2 -0.257 7.751 3.960 6.746 0.000 0.246 206 G HA3 -0.257 7.751 3.960 6.746 0.000 0.246 206 G C 0.412 175.309 174.900 -0.006 0.000 0.984 206 G CA 0.246 45.345 45.100 -0.003 0.000 0.633 206 G HN 0.460 nan 8.290 nan 0.000 0.525 207 T N 2.167 116.714 114.554 -0.012 0.000 2.870 207 T HA 0.419 8.817 4.350 6.746 0.000 0.300 207 T C 0.543 175.241 174.700 -0.002 0.000 0.989 207 T CA 0.207 62.301 62.100 -0.009 0.000 1.139 207 T CB 1.148 69.989 68.868 -0.044 0.000 0.920 207 T HN 0.334 nan 8.240 nan 0.000 0.537 208 K N 3.112 123.532 120.400 0.033 0.000 2.276 208 K HA 0.431 8.798 4.320 6.746 0.000 0.283 208 K C -0.447 176.217 176.600 0.106 0.000 1.044 208 K CA -0.240 56.069 56.287 0.038 0.000 0.944 208 K CB 0.554 33.077 32.500 0.040 0.000 1.012 208 K HN 0.443 nan 8.250 nan 0.000 0.472 209 L N 1.278 122.547 121.223 0.077 0.000 2.354 209 L HA 0.269 8.657 4.340 6.746 0.000 0.269 209 L C 0.778 177.748 176.870 0.167 0.000 1.005 209 L CA -0.559 54.344 54.840 0.105 0.000 0.819 209 L CB 2.147 44.234 42.059 0.047 0.000 1.311 209 L HN 0.615 nan 8.230 nan 0.000 0.423 210 S N 1.011 116.841 115.700 0.217 0.000 2.470 210 S HA 0.202 8.719 4.470 6.746 0.000 0.222 210 S C -0.334 174.488 174.600 0.371 0.000 1.024 210 S CA 0.455 58.840 58.200 0.308 0.000 0.931 210 S CB 0.201 63.595 63.200 0.323 0.000 0.791 210 S HN 0.423 nan 8.310 nan 0.000 0.513 211 F N 1.772 121.795 119.950 0.122 0.000 2.605 211 F HA 0.389 8.958 4.527 6.736 0.000 0.320 211 F C -0.471 175.373 175.800 0.074 0.000 1.159 211 F CA -0.915 57.141 58.000 0.094 0.000 0.999 211 F CB 1.131 40.202 39.000 0.118 0.000 1.258 211 F HN -0.217 nan 8.300 nan 0.000 0.464 212 E N 4.163 124.067 120.200 -0.494 0.000 2.397 212 E HA 0.013 8.411 4.350 6.746 0.000 0.254 212 E C -0.372 176.145 176.600 -0.138 0.000 1.231 212 E CA -0.250 55.977 56.400 -0.288 0.000 0.954 212 E CB 0.515 29.994 29.700 -0.368 0.000 1.024 212 E HN 0.688 nan 8.360 nan 0.000 0.481 213 W N 3.076 124.367 121.300 -0.015 0.000 2.293 213 W HA 0.042 8.747 4.660 6.741 0.000 0.342 213 W C -0.180 176.398 176.519 0.099 0.000 1.274 213 W CA 0.132 57.517 57.345 0.067 0.000 1.290 213 W CB -0.277 29.254 29.460 0.118 0.000 1.176 213 W HN 0.506 nan 8.180 nan 0.000 0.570 214 H N -0.064 119.050 119.070 0.073 0.000 2.950 214 H HA 0.313 8.908 4.556 6.732 0.000 0.307 214 H C -1.559 173.817 175.328 0.080 0.000 1.403 214 H CA -0.841 55.150 56.048 -0.095 0.000 1.145 214 H CB 0.754 30.420 29.762 -0.160 0.000 1.844 214 H HN 0.602 nan 8.280 nan 0.000 0.515 215 E N 1.237 121.505 120.200 0.115 0.000 2.202 215 E HA 0.335 8.733 4.350 6.746 0.000 0.272 215 E C -1.132 175.631 176.600 0.272 0.000 0.951 215 E CA -0.897 55.593 56.400 0.151 0.000 0.813 215 E CB 1.536 31.355 29.700 0.197 0.000 1.151 215 E HN 0.356 nan 8.360 nan 0.000 0.398 216 D N 1.410 122.016 120.400 0.342 0.000 2.372 216 D HA 0.125 8.813 4.640 6.746 0.000 0.243 216 D C -0.509 175.909 176.300 0.196 0.000 1.121 216 D CA -0.363 53.840 54.000 0.339 0.000 0.898 216 D CB 1.554 42.586 40.800 0.387 0.000 1.202 216 D HN 0.200 nan 8.370 nan 0.000 0.428 217 V N 2.504 122.455 119.914 0.061 0.000 2.299 217 V HA 0.416 8.584 4.120 6.746 0.000 0.255 217 V C 0.187 176.320 176.094 0.065 0.000 1.100 217 V CA -0.044 62.256 62.300 0.000 0.000 0.938 217 V CB -0.457 31.229 31.823 -0.229 0.000 1.139 217 V HN 0.709 nan 8.190 nan 0.000 0.490 218 S N 3.527 119.393 115.700 0.276 0.000 2.645 218 S HA 0.428 8.946 4.470 6.746 0.000 0.268 218 S C -0.261 174.489 174.600 0.250 0.000 1.110 218 S CA -0.605 57.757 58.200 0.269 0.000 0.823 218 S CB 1.619 64.945 63.200 0.211 0.000 1.091 218 S HN 0.276 nan 8.310 nan 0.000 0.466 219 L N 1.226 122.524 121.223 0.126 0.000 2.034 219 L HA 0.539 8.927 4.340 6.746 0.000 0.203 219 L C 0.631 177.379 176.870 -0.203 0.000 1.074 219 L CA 1.861 56.682 54.840 -0.033 0.000 0.748 219 L CB -0.562 41.382 42.059 -0.191 0.000 0.905 219 L HN 0.857 nan 8.230 nan 0.000 0.439 220 I N -4.808 115.602 120.570 -0.265 0.000 3.074 220 I HA 0.505 8.723 4.170 6.746 0.000 0.310 220 I C -0.985 175.037 176.117 -0.159 0.000 1.153 220 I CA -0.609 60.529 61.300 -0.271 0.000 0.993 220 I CB 2.098 39.843 38.000 -0.424 0.000 1.237 220 I HN -0.220 nan 8.210 nan 0.000 0.443 221 T N 2.788 117.267 114.554 -0.126 0.000 2.824 221 T HA 0.592 8.989 4.350 6.746 0.000 0.282 221 T C -0.711 173.911 174.700 -0.131 0.000 0.993 221 T CA -0.469 61.571 62.100 -0.100 0.000 0.967 221 T CB 1.905 70.780 68.868 0.013 0.000 0.960 221 T HN 0.433 nan 8.240 nan 0.000 0.441 222 V N 4.552 124.405 119.914 -0.102 0.000 2.325 222 V HA 0.495 8.663 4.120 6.746 0.000 0.280 222 V C -0.856 175.311 176.094 0.123 0.000 1.016 222 V CA -0.743 61.543 62.300 -0.024 0.000 0.818 222 V CB 1.149 32.940 31.823 -0.053 0.000 1.019 222 V HN 0.665 nan 8.190 nan 0.000 0.434 223 L N 5.763 127.107 121.223 0.203 0.000 2.356 223 L HA 0.619 9.007 4.340 6.746 0.000 0.277 223 L C -1.071 175.941 176.870 0.237 0.000 0.996 223 L CA -0.467 54.487 54.840 0.189 0.000 0.822 223 L CB 1.566 43.657 42.059 0.053 0.000 1.256 223 L HN 0.606 nan 8.230 nan 0.000 0.413 224 Y N 4.375 124.725 120.300 0.083 0.000 2.323 224 Y HA 0.626 9.222 4.550 6.744 0.000 0.331 224 Y C -0.703 175.195 175.900 -0.003 0.000 1.092 224 Y CA -0.104 57.927 58.100 -0.116 0.000 1.150 224 Y CB 1.050 39.400 38.460 -0.183 0.000 1.200 224 Y HN 0.658 nan 8.280 nan 0.000 0.472 225 Q N 3.529 122.860 119.800 -0.781 0.000 2.359 225 Q HA 0.349 8.737 4.340 6.746 0.000 0.274 225 Q C -0.608 174.933 176.000 -0.766 0.000 1.074 225 Q CA -1.151 54.346 55.803 -0.509 0.000 0.810 225 Q CB 2.368 30.987 28.738 -0.199 0.000 1.342 225 Q HN 0.735 nan 8.270 nan 0.000 0.427 226 S N 1.370 116.886 115.700 -0.307 0.000 2.553 226 S HA -0.081 8.437 4.470 6.746 0.000 0.271 226 S C 0.521 175.037 174.600 -0.138 0.000 1.362 226 S CA 0.043 58.172 58.200 -0.120 0.000 1.010 226 S CB 0.090 63.307 63.200 0.028 0.000 0.865 226 S HN 0.562 nan 8.310 nan 0.000 0.543 227 N N 1.788 120.439 118.700 -0.081 0.000 3.193 227 N HA 0.175 8.963 4.740 6.746 0.000 0.312 227 N C -1.432 174.041 175.510 -0.063 0.000 1.261 227 N CA 0.011 53.015 53.050 -0.076 0.000 1.208 227 N CB -0.452 38.004 38.487 -0.053 0.000 1.471 227 N HN 0.216 nan 8.380 nan 0.000 0.548 228 V N 1.848 121.719 119.914 -0.072 0.000 2.524 228 V HA 0.236 8.404 4.120 6.746 0.000 0.297 228 V C -0.167 175.874 176.094 -0.088 0.000 1.035 228 V CA -1.029 61.225 62.300 -0.077 0.000 0.867 228 V CB 1.701 33.479 31.823 -0.074 0.000 1.004 228 V HN 0.322 nan 8.190 nan 0.000 0.426 229 Q N 3.663 123.412 119.800 -0.085 0.000 2.332 229 Q HA 0.197 8.585 4.340 6.746 0.000 0.263 229 Q C 0.376 176.315 176.000 -0.101 0.000 0.979 229 Q CA 0.850 56.606 55.803 -0.078 0.000 0.885 229 Q CB 1.128 29.827 28.738 -0.064 0.000 1.218 229 Q HN 1.070 nan 8.270 nan 0.000 0.405 230 N N 2.421 121.065 118.700 -0.094 0.000 1.963 230 N HA 0.101 8.889 4.740 6.746 0.000 0.244 230 N C -0.476 174.995 175.510 -0.065 0.000 1.288 230 N CA -0.241 52.744 53.050 -0.107 0.000 0.800 230 N CB 0.009 38.397 38.487 -0.164 0.000 1.293 230 N HN 0.316 nan 8.380 nan 0.000 0.483 231 L N 1.519 122.708 121.223 -0.058 0.000 2.371 231 L HA 0.408 8.796 4.340 6.746 0.000 0.272 231 L C -0.324 176.520 176.870 -0.043 0.000 1.124 231 L CA -0.278 54.541 54.840 -0.035 0.000 0.816 231 L CB 1.335 43.334 42.059 -0.100 0.000 1.129 231 L HN 0.282 nan 8.230 nan 0.000 0.448 232 Q N 1.826 121.643 119.800 0.029 0.000 2.372 232 Q HA 0.530 8.918 4.340 6.746 0.000 0.273 232 Q C -1.313 174.807 176.000 0.199 0.000 1.078 232 Q CA -0.686 55.168 55.803 0.085 0.000 0.806 232 Q CB 3.451 32.271 28.738 0.137 0.000 1.332 232 Q HN 0.400 nan 8.270 nan 0.000 0.435 233 V N 1.512 121.512 119.914 0.143 0.000 2.483 233 V HA 0.280 8.448 4.120 6.746 0.000 0.295 233 V C -0.650 175.497 176.094 0.088 0.000 1.035 233 V CA -0.403 62.004 62.300 0.177 0.000 0.896 233 V CB 1.737 33.609 31.823 0.082 0.000 0.986 233 V HN 0.818 nan 8.190 nan 0.000 0.447 234 E N 3.862 124.007 120.200 -0.091 0.000 2.316 234 E HA 0.451 8.849 4.350 6.746 0.000 0.275 234 E C -0.159 176.304 176.600 -0.229 0.000 1.029 234 E CA -0.039 56.042 56.400 -0.532 0.000 0.871 234 E CB 0.920 30.206 29.700 -0.690 0.000 1.022 234 E HN 0.963 nan 8.360 nan 0.000 0.418 235 T N 0.196 114.612 114.554 -0.230 0.000 2.888 235 T HA 0.554 8.952 4.350 6.746 0.000 0.288 235 T C 0.889 175.506 174.700 -0.138 0.000 1.063 235 T CA -0.210 61.815 62.100 -0.125 0.000 1.010 235 T CB 1.393 70.222 68.868 -0.066 0.000 1.214 235 T HN 0.341 nan 8.240 nan 0.000 0.533 236 A N 0.234 123.000 122.820 -0.091 0.000 2.019 236 A HA 0.331 8.699 4.320 6.746 0.000 0.219 236 A C 2.219 179.761 177.584 -0.071 0.000 1.164 236 A CA 1.545 53.533 52.037 -0.081 0.000 0.644 236 A CB -1.275 17.691 19.000 -0.056 0.000 0.805 236 A HN 1.344 nan 8.150 nan 0.000 0.449 237 A N -1.465 121.319 122.820 -0.059 0.000 2.337 237 A HA 0.504 8.872 4.320 6.746 0.000 0.227 237 A C 1.246 178.807 177.584 -0.038 0.000 1.259 237 A CA 1.083 53.096 52.037 -0.039 0.000 0.870 237 A CB -1.014 17.972 19.000 -0.023 0.000 0.927 237 A HN 2.022 nan 8.150 nan 0.000 0.497 238 G N -1.590 107.162 108.800 -0.079 0.000 2.466 238 G HA2 -0.070 7.938 3.960 6.746 0.000 0.316 238 G HA3 -0.070 7.938 3.960 6.746 0.000 0.316 238 G C -0.647 174.193 174.900 -0.100 0.000 1.270 238 G CA -0.686 44.368 45.100 -0.076 0.000 0.982 238 G HN 0.277 nan 8.290 nan 0.000 0.506 239 Y N 1.541 121.842 120.300 0.001 0.000 2.319 239 Y HA 0.535 9.131 4.550 6.743 0.000 0.328 239 Y C 1.258 177.160 175.900 0.003 0.000 1.133 239 Y CA 0.424 58.530 58.100 0.010 0.000 1.265 239 Y CB 1.142 39.614 38.460 0.019 0.000 1.218 239 Y HN 0.498 nan 8.280 nan 0.000 0.508 240 Q N 2.368 122.259 119.800 0.152 0.000 2.353 240 Q HA 0.249 8.637 4.340 6.746 0.000 0.268 240 Q C -1.423 174.607 176.000 0.050 0.000 1.045 240 Q CA -1.192 54.654 55.803 0.073 0.000 0.811 240 Q CB 2.047 30.803 28.738 0.031 0.000 1.305 240 Q HN 0.574 nan 8.270 nan 0.000 0.447 241 D N 2.247 122.661 120.400 0.024 0.000 2.389 241 D HA 0.184 8.871 4.640 6.746 0.000 0.247 241 D C -0.303 175.974 176.300 -0.038 0.000 1.128 241 D CA 0.402 54.397 54.000 -0.007 0.000 0.884 241 D CB 0.898 41.693 40.800 -0.008 0.000 1.194 241 D HN 0.357 nan 8.370 nan 0.000 0.441 242 I N 1.861 122.381 120.570 -0.083 0.000 2.315 242 I HA 0.092 8.310 4.170 6.746 0.000 0.291 242 I C 0.912 177.012 176.117 -0.028 0.000 1.006 242 I CA -0.591 60.646 61.300 -0.105 0.000 1.265 242 I CB 1.155 38.989 38.000 -0.278 0.000 1.387 242 I HN 0.235 nan 8.210 nan 0.000 0.475 243 E N 5.030 125.252 120.200 0.036 0.000 2.383 243 E HA 0.417 8.815 4.350 6.746 0.000 0.264 243 E C -0.267 176.384 176.600 0.086 0.000 1.050 243 E CA -0.537 55.887 56.400 0.040 0.000 0.896 243 E CB 1.057 30.777 29.700 0.033 0.000 0.982 243 E HN 0.705 nan 8.360 nan 0.000 0.424 244 A N 3.644 126.469 122.820 0.008 0.000 2.351 244 A HA 0.241 8.608 4.320 6.746 0.000 0.257 244 A C -0.392 177.109 177.584 -0.138 0.000 1.087 244 A CA -0.148 51.879 52.037 -0.017 0.000 0.798 244 A CB 0.643 19.604 19.000 -0.065 0.000 1.033 244 A HN 0.682 nan 8.150 nan 0.000 0.488 245 D N 0.613 120.870 120.400 -0.238 0.000 2.354 245 D HA 0.152 8.840 4.640 6.746 0.000 0.230 245 D C -0.725 175.408 176.300 -0.279 0.000 1.361 245 D CA -0.364 53.398 54.000 -0.397 0.000 0.992 245 D CB 0.900 41.132 40.800 -0.946 0.000 1.409 245 D HN 0.478 nan 8.370 nan 0.000 0.573 246 D N 1.534 121.818 120.400 -0.194 0.000 2.324 246 D HA -0.047 8.641 4.640 6.746 0.000 0.235 246 D C 1.153 177.467 176.300 0.023 0.000 1.095 246 D CA 0.341 54.234 54.000 -0.179 0.000 0.871 246 D CB -0.046 40.696 40.800 -0.097 0.000 0.906 246 D HN 0.303 nan 8.370 nan 0.000 0.522 247 T N -4.753 109.801 114.554 -0.001 0.000 2.975 247 T HA 0.363 8.761 4.350 6.746 0.000 0.257 247 T C 0.995 175.827 174.700 0.219 0.000 1.003 247 T CA -0.028 62.144 62.100 0.121 0.000 0.932 247 T CB 0.438 69.348 68.868 0.070 0.000 1.087 247 T HN 0.108 nan 8.240 nan 0.000 0.512 248 G N -0.229 108.631 108.800 0.100 0.000 2.509 248 G HA2 0.595 8.603 3.960 6.746 0.000 0.328 248 G HA3 0.595 8.603 3.960 6.746 0.000 0.328 248 G C -1.685 173.336 174.900 0.201 0.000 1.194 248 G CA -0.944 44.313 45.100 0.263 0.000 0.967 248 G HN 0.293 nan 8.290 nan 0.000 0.488 249 Y N -0.501 119.985 120.300 0.311 0.000 2.330 249 Y HA 0.404 9.001 4.550 6.746 0.000 0.336 249 Y C 0.235 176.200 175.900 0.109 0.000 1.036 249 Y CA -0.541 57.659 58.100 0.168 0.000 1.125 249 Y CB 2.012 40.481 38.460 0.015 0.000 1.194 249 Y HN 0.368 nan 8.280 nan 0.000 0.469 250 L N 5.572 126.847 121.223 0.086 0.000 2.290 250 L HA 0.423 8.811 4.340 6.746 0.000 0.284 250 L C -1.079 175.661 176.870 -0.217 0.000 1.078 250 L CA -0.148 54.508 54.840 -0.307 0.000 0.815 250 L CB 0.001 41.866 42.059 -0.324 0.000 1.162 250 L HN 0.366 nan 8.230 nan 0.000 0.435 251 I N 5.639 125.934 120.570 -0.459 0.000 2.474 251 I HA 0.506 8.723 4.170 6.746 0.000 0.294 251 I C -0.453 175.346 176.117 -0.530 0.000 1.005 251 I CA -0.559 60.410 61.300 -0.551 0.000 1.113 251 I CB 1.525 38.904 38.000 -1.034 0.000 1.289 251 I HN 0.782 nan 8.210 nan 0.000 0.436 252 N N 3.910 122.350 118.700 -0.435 0.000 2.494 252 N HA 0.361 9.149 4.740 6.746 0.000 0.270 252 N C -1.382 173.934 175.510 -0.324 0.000 1.285 252 N CA -0.405 52.308 53.050 -0.563 0.000 0.812 252 N CB 1.803 39.611 38.487 -1.131 0.000 1.557 252 N HN 0.426 nan 8.380 nan 0.000 0.487 253 C N 0.177 119.311 119.300 -0.276 0.000 2.534 253 C HA 0.747 9.255 4.460 6.746 0.000 0.385 253 C C 1.459 176.390 174.990 -0.098 0.000 1.264 253 C CA 0.014 58.913 59.018 -0.199 0.000 2.342 253 C CB 0.419 28.084 27.740 -0.125 0.000 2.564 253 C HN 0.771 nan 8.230 nan 0.000 0.603 254 G N 0.649 109.432 108.800 -0.030 0.000 2.531 254 G HA2 0.430 8.438 3.960 6.746 0.000 0.313 254 G HA3 0.430 8.438 3.960 6.746 0.000 0.313 254 G C 0.848 175.817 174.900 0.115 0.000 1.238 254 G CA 0.279 45.434 45.100 0.090 0.000 0.994 254 G HN 0.873 nan 8.290 nan 0.000 0.493 255 S N -1.405 114.415 115.700 0.200 0.000 2.474 255 S HA -0.162 8.356 4.470 6.746 0.000 0.235 255 S C 1.842 176.504 174.600 0.103 0.000 0.997 255 S CA 0.998 59.310 58.200 0.187 0.000 0.949 255 S CB -0.435 62.916 63.200 0.252 0.000 0.766 255 S HN 0.582 nan 8.310 nan 0.000 0.517 256 Y N 1.562 121.780 120.300 -0.138 0.000 2.200 256 Y HA 0.035 8.551 4.550 6.609 0.000 0.290 256 Y C 2.402 178.233 175.900 -0.115 0.000 1.137 256 Y CA 1.585 59.434 58.100 -0.418 0.000 1.163 256 Y CB -0.373 37.715 38.460 -0.620 0.000 0.988 256 Y HN 0.325 nan 8.280 nan 0.000 0.518 257 M N 0.228 119.840 119.600 0.020 0.000 2.117 257 M HA -0.099 8.429 4.480 6.746 0.000 0.262 257 M C 2.241 178.523 176.300 -0.029 0.000 1.065 257 M CA 2.044 57.329 55.300 -0.025 0.000 1.114 257 M CB -0.724 31.824 32.600 -0.087 0.000 1.361 257 M HN 0.248 nan 8.290 nan 0.000 0.408 258 A N -1.312 121.507 122.820 -0.001 0.000 1.908 258 A HA -0.249 8.118 4.320 6.746 0.000 0.218 258 A C 2.087 179.640 177.584 -0.052 0.000 1.181 258 A CA 2.270 54.309 52.037 0.003 0.000 0.627 258 A CB -1.299 17.726 19.000 0.043 0.000 0.818 258 A HN 0.757 nan 8.150 nan 0.000 0.445 259 H N 0.419 119.387 119.070 -0.171 0.000 2.293 259 H HA -0.090 8.520 4.556 6.756 0.000 0.300 259 H C 1.791 176.967 175.328 -0.253 0.000 1.082 259 H CA 2.050 57.967 56.048 -0.219 0.000 1.308 259 H CB -0.274 29.291 29.762 -0.328 0.000 1.375 259 H HN 0.425 nan 8.280 nan 0.000 0.495 260 L N -0.637 120.417 121.223 -0.281 0.000 2.376 260 L HA 0.102 8.490 4.340 6.746 0.000 0.219 260 L C 1.800 178.440 176.870 -0.383 0.000 1.133 260 L CA 1.727 56.405 54.840 -0.269 0.000 0.816 260 L CB -0.934 41.059 42.059 -0.109 0.000 0.933 260 L HN 0.382 nan 8.230 nan 0.000 0.449 261 T N -4.304 110.024 114.554 -0.376 0.000 3.186 261 T HA 0.205 8.603 4.350 6.746 0.000 0.257 261 T C 0.841 175.328 174.700 -0.354 0.000 1.029 261 T CA 0.113 61.890 62.100 -0.538 0.000 0.916 261 T CB -0.840 67.802 68.868 -0.376 0.000 1.041 261 T HN 0.410 nan 8.240 nan 0.000 0.562 262 N N 2.307 120.821 118.700 -0.310 0.000 2.727 262 N HA -0.256 8.532 4.740 6.746 0.000 0.249 262 N C 0.169 175.616 175.510 -0.104 0.000 1.048 262 N CA 0.992 53.914 53.050 -0.213 0.000 0.714 262 N CB -2.111 36.261 38.487 -0.191 0.000 0.959 262 N HN 0.634 nan 8.380 nan 0.000 0.544 263 N N -2.491 116.164 118.700 -0.075 0.000 2.753 263 N HA -0.295 8.493 4.740 6.746 0.000 0.251 263 N C 0.489 176.034 175.510 0.058 0.000 1.097 263 N CA 1.291 54.340 53.050 -0.003 0.000 0.786 263 N CB -1.581 36.904 38.487 -0.004 0.000 1.137 263 N HN 0.652 nan 8.380 nan 0.000 0.566 264 Y N 0.054 120.298 120.300 -0.093 0.000 2.163 264 Y HA 0.012 8.608 4.550 6.742 0.000 0.288 264 Y C 0.158 176.148 175.900 0.151 0.000 1.136 264 Y CA 1.505 59.575 58.100 -0.049 0.000 1.147 264 Y CB 0.068 38.412 38.460 -0.194 0.000 0.987 264 Y HN 0.143 nan 8.280 nan 0.000 0.509 265 Y N 2.936 123.226 120.300 -0.016 0.000 2.595 265 Y HA 0.323 8.915 4.550 6.737 0.000 0.336 265 Y C 0.164 176.036 175.900 -0.046 0.000 0.996 265 Y CA -1.756 56.307 58.100 -0.063 0.000 1.260 265 Y CB -0.190 38.285 38.460 0.025 0.000 1.108 265 Y HN -0.022 nan 8.280 nan 0.000 0.509 266 K N 1.590 122.043 120.400 0.088 0.000 2.319 266 K HA 0.453 8.821 4.320 6.746 0.000 0.265 266 K C 0.162 176.778 176.600 0.028 0.000 1.000 266 K CA -0.305 56.008 56.287 0.044 0.000 0.943 266 K CB 0.672 33.182 32.500 0.018 0.000 0.950 266 K HN 0.664 nan 8.250 nan 0.000 0.485 267 A N 4.568 127.413 122.820 0.041 0.000 2.415 267 A HA 0.225 8.593 4.320 6.746 0.000 0.309 267 A C -2.145 175.478 177.584 0.065 0.000 1.356 267 A CA -1.518 50.545 52.037 0.043 0.000 0.998 267 A CB -0.445 18.612 19.000 0.095 0.000 1.145 267 A HN 0.393 nan 8.150 nan 0.000 0.545 268 P HA 0.105 nan 4.420 nan 0.000 0.268 268 P C -0.314 177.161 177.300 0.292 0.000 1.204 268 P CA 0.295 63.461 63.100 0.110 0.000 0.768 268 P CB 0.627 32.357 31.700 0.050 0.000 0.842 269 I N 5.398 126.108 120.570 0.233 0.000 2.471 269 I HA 0.124 8.342 4.170 6.746 0.000 0.286 269 I C 1.238 177.565 176.117 0.350 0.000 1.079 269 I CA 0.205 61.649 61.300 0.240 0.000 1.398 269 I CB -0.021 38.074 38.000 0.160 0.000 1.403 269 I HN 0.526 nan 8.210 nan 0.000 0.530 270 H N 6.486 125.664 119.070 0.179 0.000 2.985 270 H HA 0.771 9.368 4.556 6.735 0.000 0.360 270 H C -1.291 174.174 175.328 0.229 0.000 1.221 270 H CA -1.293 54.898 56.048 0.239 0.000 1.121 270 H CB 1.650 31.560 29.762 0.247 0.000 1.854 270 H HN 0.666 nan 8.280 nan 0.000 0.551 271 R N 0.102 120.780 120.500 0.296 0.000 2.781 271 R HA 0.653 9.041 4.340 6.746 0.000 0.269 271 R C -1.915 174.524 176.300 0.230 0.000 1.025 271 R CA -1.089 55.165 56.100 0.257 0.000 0.914 271 R CB 1.683 32.045 30.300 0.103 0.000 1.236 271 R HN 0.260 nan 8.270 nan 0.000 0.465 272 V N 2.206 122.258 119.914 0.230 0.000 2.326 272 V HA 0.302 8.469 4.120 6.746 0.000 0.281 272 V C -0.019 176.116 176.094 0.068 0.000 1.015 272 V CA -0.892 61.495 62.300 0.144 0.000 0.823 272 V CB 1.236 33.170 31.823 0.186 0.000 1.009 272 V HN 0.622 nan 8.190 nan 0.000 0.436 273 K N 2.958 123.361 120.400 0.005 0.000 2.380 273 K HA 0.040 8.408 4.320 6.746 0.000 0.267 273 K C -0.228 176.377 176.600 0.008 0.000 0.990 273 K CA -0.228 56.062 56.287 0.006 0.000 0.946 273 K CB 0.931 33.412 32.500 -0.031 0.000 0.937 273 K HN 0.691 nan 8.250 nan 0.000 0.491 274 W N 3.388 124.624 121.300 -0.107 0.000 2.303 274 W HA 0.262 8.969 4.660 6.744 0.000 0.318 274 W C -1.178 175.238 176.519 -0.172 0.000 1.362 274 W CA -0.280 56.971 57.345 -0.157 0.000 1.234 274 W CB 0.493 29.845 29.460 -0.180 0.000 1.248 274 W HN 0.105 nan 8.180 nan 0.000 0.546 275 V N 7.166 126.500 119.914 -0.968 0.000 2.623 275 V HA 0.116 8.284 4.120 6.746 0.000 0.304 275 V C -0.293 175.178 176.094 -1.038 0.000 1.054 275 V CA -1.200 60.507 62.300 -0.989 0.000 0.882 275 V CB 1.604 33.146 31.823 -0.468 0.000 1.002 275 V HN 0.523 nan 8.190 nan 0.000 0.424 276 N N 3.605 121.661 118.700 -1.073 0.000 2.739 276 N HA 0.593 9.381 4.740 6.746 0.000 0.266 276 N C -0.414 175.102 175.510 0.011 0.000 1.168 276 N CA 0.331 53.141 53.050 -0.401 0.000 1.055 276 N CB 0.599 38.960 38.487 -0.210 0.000 1.393 276 N HN 1.010 nan 8.380 nan 0.000 0.514 277 A N 1.760 124.624 122.820 0.073 0.000 2.577 277 A HA 0.365 8.733 4.320 6.746 0.000 0.297 277 A C -0.882 176.799 177.584 0.160 0.000 1.060 277 A CA -0.803 51.322 52.037 0.146 0.000 0.697 277 A CB 0.884 19.882 19.000 -0.003 0.000 1.281 277 A HN 0.416 nan 8.150 nan 0.000 0.402 278 E N 1.351 121.654 120.200 0.171 0.000 2.299 278 E HA 0.488 8.886 4.350 6.746 0.000 0.272 278 E C 0.270 176.935 176.600 0.108 0.000 1.043 278 E CA 0.362 56.852 56.400 0.149 0.000 0.895 278 E CB 0.209 29.980 29.700 0.119 0.000 1.011 278 E HN 0.647 nan 8.360 nan 0.000 0.432 279 R N 2.357 122.941 120.500 0.139 0.000 2.747 279 R HA 0.464 8.851 4.340 6.746 0.000 0.272 279 R C -1.000 175.414 176.300 0.189 0.000 1.032 279 R CA -1.044 55.133 56.100 0.129 0.000 0.896 279 R CB 1.034 31.376 30.300 0.071 0.000 1.253 279 R HN 0.424 nan 8.270 nan 0.000 0.461 280 Q N 0.438 120.350 119.800 0.188 0.000 2.365 280 Q HA 0.463 8.851 4.340 6.746 0.000 0.269 280 Q C -1.406 174.729 176.000 0.224 0.000 1.061 280 Q CA -0.986 54.967 55.803 0.250 0.000 0.816 280 Q CB 2.690 31.611 28.738 0.305 0.000 1.325 280 Q HN 0.560 nan 8.270 nan 0.000 0.446 281 S N 2.729 118.585 115.700 0.259 0.000 2.707 281 S HA 0.542 9.060 4.470 6.746 0.000 0.303 281 S C -1.252 173.471 174.600 0.205 0.000 1.132 281 S CA -0.536 57.791 58.200 0.211 0.000 1.046 281 S CB 0.301 63.648 63.200 0.245 0.000 1.004 281 S HN 0.525 nan 8.310 nan 0.000 0.483 282 L N 6.750 128.104 121.223 0.218 0.000 2.457 282 L HA 0.456 8.844 4.340 6.746 0.000 0.252 282 L C -2.403 174.560 176.870 0.155 0.000 1.132 282 L CA -1.702 53.265 54.840 0.212 0.000 0.938 282 L CB 1.340 43.556 42.059 0.261 0.000 1.246 282 L HN 0.411 nan 8.230 nan 0.000 0.476 283 P HA 0.166 nan 4.420 nan 0.000 0.278 283 P C -1.122 176.039 177.300 -0.231 0.000 1.238 283 P CA -0.266 62.691 63.100 -0.238 0.000 0.794 283 P CB 1.474 32.762 31.700 -0.686 0.000 0.955 284 F N 3.175 122.879 119.950 -0.409 0.000 2.427 284 F HA 0.467 9.058 4.527 6.772 0.000 0.348 284 F C -1.223 174.309 175.800 -0.447 0.000 1.125 284 F CA -1.368 56.405 58.000 -0.379 0.000 0.989 284 F CB 0.514 39.348 39.000 -0.278 0.000 1.165 284 F HN 0.042 nan 8.300 nan 0.000 0.442 285 F N 6.069 125.769 119.950 -0.418 0.000 2.390 285 F HA 0.358 8.943 4.527 6.764 0.000 0.361 285 F C 0.014 175.401 175.800 -0.688 0.000 1.124 285 F CA -0.884 56.882 58.000 -0.390 0.000 1.149 285 F CB 0.898 39.775 39.000 -0.205 0.000 1.160 285 F HN 0.067 nan 8.300 nan 0.000 0.501 286 V N 5.328 124.971 119.914 -0.452 0.000 2.370 286 V HA 0.148 8.315 4.120 6.746 0.000 0.257 286 V C -0.051 175.823 176.094 -0.367 0.000 1.064 286 V CA -0.283 61.659 62.300 -0.595 0.000 0.975 286 V CB -0.507 30.927 31.823 -0.648 0.000 1.067 286 V HN 0.616 nan 8.190 nan 0.000 0.485 287 N N 4.427 122.958 118.700 -0.280 0.000 2.335 287 N HA 0.643 9.431 4.740 6.746 0.000 0.304 287 N C -0.223 175.038 175.510 -0.415 0.000 1.135 287 N CA -0.628 52.226 53.050 -0.328 0.000 0.817 287 N CB 2.531 41.018 38.487 -0.001 0.000 1.294 287 N HN 0.337 nan 8.380 nan 0.000 0.497 288 L N -0.205 120.387 121.223 -1.051 0.000 2.891 288 L HA 0.575 8.962 4.340 6.746 0.000 0.216 288 L C 1.541 178.327 176.870 -0.140 0.000 1.209 288 L CA -0.889 53.656 54.840 -0.492 0.000 0.957 288 L CB -0.049 41.642 42.059 -0.612 0.000 1.876 288 L HN 0.439 nan 8.230 nan 0.000 0.532 289 G N -2.159 106.675 108.800 0.057 0.000 2.504 289 G HA2 0.148 8.156 3.960 6.746 0.000 0.288 289 G HA3 0.148 8.156 3.960 6.746 0.000 0.288 289 G C -0.052 175.013 174.900 0.277 0.000 1.182 289 G CA -0.208 45.029 45.100 0.229 0.000 0.894 289 G HN 0.526 nan 8.290 nan 0.000 0.521 290 Y N -0.267 120.186 120.300 0.255 0.000 2.207 290 Y HA -0.136 8.469 4.550 6.758 0.000 0.287 290 Y C 1.929 177.951 175.900 0.203 0.000 1.156 290 Y CA 2.299 60.551 58.100 0.253 0.000 1.182 290 Y CB 0.446 39.112 38.460 0.342 0.000 0.979 290 Y HN 0.406 nan 8.280 nan 0.000 0.521 291 D N -0.931 119.632 120.400 0.271 0.000 2.349 291 D HA 0.085 8.773 4.640 6.746 0.000 0.214 291 D C 0.167 176.544 176.300 0.128 0.000 1.063 291 D CA 0.222 54.323 54.000 0.167 0.000 0.847 291 D CB 0.062 40.979 40.800 0.196 0.000 0.933 291 D HN 0.041 nan 8.370 nan 0.000 0.513 292 S N 0.159 115.939 115.700 0.133 0.000 2.549 292 S HA 0.244 8.762 4.470 6.746 0.000 0.286 292 S C 0.202 174.819 174.600 0.029 0.000 1.314 292 S CA -0.232 58.014 58.200 0.076 0.000 1.062 292 S CB 1.567 64.776 63.200 0.015 0.000 0.865 292 S HN -0.098 nan 8.310 nan 0.000 0.498 293 V N 4.789 124.686 119.914 -0.028 0.000 2.577 293 V HA 0.424 8.592 4.120 6.746 0.000 0.303 293 V C -0.369 175.682 176.094 -0.073 0.000 1.042 293 V CA -0.547 61.776 62.300 0.038 0.000 0.872 293 V CB 1.559 33.423 31.823 0.068 0.000 0.998 293 V HN 0.764 nan 8.190 nan 0.000 0.423 294 I N 3.281 123.877 120.570 0.044 0.000 2.336 294 I HA 0.382 8.599 4.170 6.746 0.000 0.292 294 I C -0.466 175.716 176.117 0.109 0.000 0.991 294 I CA -0.585 60.721 61.300 0.009 0.000 1.227 294 I CB 1.700 39.774 38.000 0.122 0.000 1.366 294 I HN 0.517 nan 8.210 nan 0.000 0.466 295 D N 8.522 129.003 120.400 0.135 0.000 2.339 295 D HA 0.212 8.900 4.640 6.746 0.000 0.256 295 D C -2.204 174.251 176.300 0.258 0.000 1.214 295 D CA -1.089 53.009 54.000 0.163 0.000 0.877 295 D CB 0.745 41.632 40.800 0.145 0.000 1.111 295 D HN 0.167 nan 8.370 nan 0.000 0.478 296 P HA 0.229 nan 4.420 nan 0.000 0.269 296 P C -0.621 176.788 177.300 0.182 0.000 1.215 296 P CA -0.249 62.899 63.100 0.081 0.000 0.780 296 P CB 0.388 32.012 31.700 -0.127 0.000 0.898 297 F N -1.646 118.260 119.950 -0.072 0.000 2.686 297 F HA 0.662 9.238 4.527 6.749 0.000 0.311 297 F C -1.544 174.169 175.800 -0.146 0.000 1.128 297 F CA -1.206 56.731 58.000 -0.105 0.000 0.946 297 F CB 1.214 40.141 39.000 -0.122 0.000 1.336 297 F HN 0.043 nan 8.300 nan 0.000 0.457 298 D N 2.100 122.442 120.400 -0.097 0.000 2.421 298 D HA 0.404 9.092 4.640 6.746 0.000 0.254 298 D C -2.217 173.966 176.300 -0.194 0.000 1.238 298 D CA -2.345 51.515 54.000 -0.233 0.000 0.919 298 D CB 2.138 42.849 40.800 -0.150 0.000 1.152 298 D HN 0.289 nan 8.370 nan 0.000 0.552 299 P HA 0.034 nan 4.420 nan 0.000 0.242 299 P C 0.864 177.914 177.300 -0.418 0.000 1.197 299 P CA 0.244 63.115 63.100 -0.382 0.000 0.765 299 P CB 0.341 31.671 31.700 -0.616 0.000 0.936 300 R N -0.543 119.743 120.500 -0.357 0.000 2.240 300 R HA 0.086 8.474 4.340 6.746 0.000 0.203 300 R C 0.640 176.880 176.300 -0.099 0.000 1.011 300 R CA 0.396 56.392 56.100 -0.173 0.000 1.007 300 R CB 0.113 30.368 30.300 -0.076 0.000 0.911 300 R HN 0.230 nan 8.270 nan 0.000 0.468 301 E N 0.397 120.538 120.200 -0.100 0.000 2.216 301 E HA 0.127 8.525 4.350 6.746 0.000 0.279 301 E C -1.871 174.695 176.600 -0.056 0.000 0.997 301 E CA -2.253 54.109 56.400 -0.062 0.000 0.817 301 E CB 1.297 30.965 29.700 -0.053 0.000 1.096 301 E HN -0.162 nan 8.360 nan 0.000 0.393 302 P HA -0.193 nan 4.420 nan 0.000 0.216 302 P C 0.730 178.007 177.300 -0.039 0.000 1.154 302 P CA 1.468 64.545 63.100 -0.038 0.000 0.865 302 P CB 0.236 31.919 31.700 -0.028 0.000 0.789 303 N N -1.690 116.989 118.700 -0.034 0.000 2.322 303 N HA 0.088 8.876 4.740 6.746 0.000 0.194 303 N C 1.212 176.705 175.510 -0.029 0.000 1.126 303 N CA 0.666 53.698 53.050 -0.030 0.000 0.845 303 N CB -1.054 37.419 38.487 -0.023 0.000 0.976 303 N HN 0.181 nan 8.380 nan 0.000 0.475 304 G N 0.087 108.868 108.800 -0.032 0.000 2.186 304 G HA2 -0.364 7.644 3.960 6.746 0.000 0.266 304 G HA3 -0.364 7.644 3.960 6.746 0.000 0.266 304 G C -0.205 174.707 174.900 0.021 0.000 0.982 304 G CA 0.584 45.679 45.100 -0.009 0.000 0.670 304 G HN 0.507 nan 8.290 nan 0.000 0.533 305 K N 0.524 120.922 120.400 -0.003 0.000 2.249 305 K HA 0.509 8.877 4.320 6.746 0.000 0.280 305 K C 0.116 176.708 176.600 -0.014 0.000 1.033 305 K CA 0.097 56.386 56.287 0.003 0.000 0.946 305 K CB 1.460 33.957 32.500 -0.005 0.000 1.005 305 K HN 0.146 nan 8.250 nan 0.000 0.469 306 S N 1.080 116.773 115.700 -0.011 0.000 2.532 306 S HA 0.179 8.697 4.470 6.746 0.000 0.301 306 S C -0.099 174.479 174.600 -0.037 0.000 1.083 306 S CA -0.738 57.433 58.200 -0.048 0.000 1.025 306 S CB 1.184 64.336 63.200 -0.080 0.000 1.056 306 S HN 0.497 nan 8.310 nan 0.000 0.494 307 D N 1.452 121.823 120.400 -0.048 0.000 2.350 307 D HA 0.146 8.834 4.640 6.746 0.000 0.213 307 D C 0.356 176.632 176.300 -0.039 0.000 1.031 307 D CA 0.276 54.257 54.000 -0.032 0.000 0.861 307 D CB 0.209 40.993 40.800 -0.027 0.000 0.926 307 D HN 0.374 nan 8.370 nan 0.000 0.520 308 R N 1.370 121.815 120.500 -0.092 0.000 2.623 308 R HA 0.066 8.454 4.340 6.746 0.000 0.271 308 R C 0.433 176.721 176.300 -0.021 0.000 1.043 308 R CA 0.030 56.047 56.100 -0.138 0.000 1.083 308 R CB 0.420 30.462 30.300 -0.430 0.000 0.974 308 R HN 0.018 nan 8.270 nan 0.000 0.436 309 E N 3.578 123.842 120.200 0.107 0.000 2.289 309 E HA 0.173 8.571 4.350 6.746 0.000 0.278 309 E C -2.284 174.428 176.600 0.186 0.000 1.032 309 E CA -2.067 54.410 56.400 0.128 0.000 0.854 309 E CB 0.674 30.443 29.700 0.115 0.000 1.046 309 E HN 0.178 nan 8.360 nan 0.000 0.409 310 P HA 0.069 nan 4.420 nan 0.000 0.267 310 P C -0.938 176.411 177.300 0.081 0.000 1.205 310 P CA 0.346 63.505 63.100 0.099 0.000 0.765 310 P CB 0.407 32.154 31.700 0.079 0.000 0.828 311 L N 1.874 123.139 121.223 0.070 0.000 2.341 311 L HA 0.391 8.779 4.340 6.746 0.000 0.278 311 L C 0.640 177.598 176.870 0.147 0.000 1.005 311 L CA -0.877 53.993 54.840 0.049 0.000 0.818 311 L CB 1.976 43.984 42.059 -0.086 0.000 1.259 311 L HN 0.299 nan 8.230 nan 0.000 0.418 312 S N 1.111 116.853 115.700 0.071 0.000 2.531 312 S HA 0.027 8.545 4.470 6.746 0.000 0.279 312 S C 0.785 175.385 174.600 0.001 0.000 1.305 312 S CA -0.017 58.206 58.200 0.038 0.000 1.058 312 S CB 0.357 63.538 63.200 -0.032 0.000 0.899 312 S HN 0.518 nan 8.310 nan 0.000 0.493 313 Y N 4.816 125.042 120.300 -0.122 0.000 2.200 313 Y HA 0.068 8.750 4.550 6.888 0.000 0.290 313 Y C 2.207 178.018 175.900 -0.148 0.000 1.137 313 Y CA 2.126 60.084 58.100 -0.236 0.000 1.163 313 Y CB -0.806 37.415 38.460 -0.398 0.000 0.988 313 Y HN 0.828 nan 8.280 nan 0.000 0.518 314 G N -0.200 108.486 108.800 -0.190 0.000 2.418 314 G HA2 -0.259 7.749 3.960 6.746 0.000 0.217 314 G HA3 -0.259 7.749 3.960 6.746 0.000 0.217 314 G C 1.376 176.025 174.900 -0.418 0.000 1.158 314 G CA 1.206 46.015 45.100 -0.484 0.000 0.771 314 G HN 0.447 nan 8.290 nan 0.000 0.545 315 D N -0.308 119.838 120.400 -0.422 0.000 2.144 315 D HA -0.150 8.538 4.640 6.746 0.000 0.199 315 D C 1.998 178.216 176.300 -0.136 0.000 0.984 315 D CA 1.176 55.059 54.000 -0.196 0.000 0.834 315 D CB -0.203 40.518 40.800 -0.132 0.000 0.955 315 D HN 0.469 nan 8.370 nan 0.000 0.465 316 Y N 1.975 122.113 120.300 -0.269 0.000 2.128 316 Y HA -0.227 4.277 4.550 -0.075 0.000 0.284 316 Y C 2.248 177.971 175.900 -0.295 0.000 1.154 316 Y CA 1.072 59.002 58.100 -0.284 0.000 1.149 316 Y CB -0.470 37.774 38.460 -0.359 0.000 0.976 316 Y HN -0.107 nan 8.280 nan 0.000 0.505 317 L N 0.988 121.909 121.223 -0.503 0.000 2.017 317 L HA -0.203 8.185 4.340 6.746 0.000 0.208 317 L C 2.639 179.328 176.870 -0.301 0.000 1.073 317 L CA 2.392 56.958 54.840 -0.457 0.000 0.745 317 L CB -1.216 40.773 42.059 -0.117 0.000 0.894 317 L HN 0.504 nan 8.230 nan 0.000 0.432 318 Q N -0.616 119.085 119.800 -0.164 0.000 2.061 318 Q HA -0.308 8.080 4.340 6.746 0.000 0.204 318 Q C 2.101 178.015 176.000 -0.143 0.000 0.984 318 Q CA 2.311 58.059 55.803 -0.093 0.000 0.846 318 Q CB -0.251 28.488 28.738 0.002 0.000 0.902 318 Q HN 0.684 nan 8.270 nan 0.000 0.421 319 N N -0.807 117.783 118.700 -0.185 0.000 2.142 319 N HA -0.097 8.691 4.740 6.746 0.000 0.186 319 N C 1.675 177.054 175.510 -0.219 0.000 1.023 319 N CA 1.685 54.633 53.050 -0.170 0.000 0.852 319 N CB -0.488 37.906 38.487 -0.156 0.000 0.998 319 N HN 0.313 nan 8.380 nan 0.000 0.424 320 G N 0.296 108.876 108.800 -0.366 0.000 2.408 320 G HA2 -0.116 7.892 3.960 6.746 0.000 0.217 320 G HA3 -0.116 7.892 3.960 6.746 0.000 0.217 320 G C 1.492 176.241 174.900 -0.251 0.000 1.150 320 G CA 0.474 45.355 45.100 -0.366 0.000 0.776 320 G HN 0.295 nan 8.290 nan 0.000 0.542 321 L N 0.212 121.293 121.223 -0.237 0.000 2.109 321 L HA -0.039 8.349 4.340 6.746 0.000 0.207 321 L C 2.954 179.755 176.870 -0.116 0.000 1.086 321 L CA 0.359 55.097 54.840 -0.170 0.000 0.760 321 L CB -0.404 41.568 42.059 -0.145 0.000 0.910 321 L HN 0.080 nan 8.230 nan 0.000 0.437 322 V N -0.878 118.971 119.914 -0.108 0.000 2.358 322 V HA -0.249 7.919 4.120 6.746 0.000 0.246 322 V C 2.571 178.616 176.094 -0.081 0.000 1.047 322 V CA 1.951 64.204 62.300 -0.079 0.000 1.035 322 V CB -0.252 31.530 31.823 -0.068 0.000 0.658 322 V HN 0.362 nan 8.190 nan 0.000 0.452 323 S N -0.058 115.585 115.700 -0.097 0.000 2.382 323 S HA -0.152 8.366 4.470 6.746 0.000 0.228 323 S C 1.857 176.400 174.600 -0.096 0.000 1.027 323 S CA 1.446 59.593 58.200 -0.088 0.000 0.991 323 S CB -0.362 62.783 63.200 -0.091 0.000 0.823 323 S HN 0.414 nan 8.310 nan 0.000 0.469 324 L N 1.791 122.953 121.223 -0.102 0.000 2.046 324 L HA 0.043 8.431 4.340 6.746 0.000 0.208 324 L C 1.852 178.681 176.870 -0.069 0.000 1.077 324 L CA 1.488 56.272 54.840 -0.095 0.000 0.747 324 L CB -0.585 41.423 42.059 -0.085 0.000 0.896 324 L HN 0.269 nan 8.230 nan 0.000 0.432 325 I N -0.244 120.296 120.570 -0.050 0.000 2.226 325 I HA -0.304 7.914 4.170 6.746 0.000 0.245 325 I C 2.008 178.094 176.117 -0.052 0.000 1.100 325 I CA 1.121 62.404 61.300 -0.029 0.000 1.374 325 I CB -0.507 37.477 38.000 -0.026 0.000 1.057 325 I HN 0.350 nan 8.210 nan 0.000 0.413 326 N N 0.728 119.389 118.700 -0.065 0.000 2.188 326 N HA -0.195 8.593 4.740 6.746 0.000 0.184 326 N C 1.772 177.230 175.510 -0.087 0.000 1.018 326 N CA 1.111 54.121 53.050 -0.066 0.000 0.858 326 N CB -0.293 38.159 38.487 -0.059 0.000 0.989 326 N HN 0.379 nan 8.380 nan 0.000 0.426 327 K N 0.510 120.837 120.400 -0.122 0.000 2.044 327 K HA 0.032 8.400 4.320 6.746 0.000 0.204 327 K C 0.381 176.839 176.600 -0.238 0.000 1.049 327 K CA 1.053 57.230 56.287 -0.182 0.000 0.945 327 K CB 0.157 32.504 32.500 -0.254 0.000 0.724 327 K HN 0.017 nan 8.250 nan 0.000 0.440 328 N N -0.465 118.085 118.700 -0.251 0.000 2.184 328 N HA 0.160 8.948 4.740 6.746 0.000 0.206 328 N C -0.650 174.756 175.510 -0.174 0.000 1.151 328 N CA 0.727 53.562 53.050 -0.359 0.000 0.878 328 N CB 1.528 39.609 38.487 -0.676 0.000 1.014 328 N HN 0.417 nan 8.380 nan 0.000 0.512 329 G N 0.913 109.672 108.800 -0.068 0.000 2.690 329 G HA2 -0.181 7.827 3.960 6.746 0.000 0.686 329 G HA3 -0.181 7.827 3.960 6.746 0.000 0.686 329 G C -0.744 174.194 174.900 0.063 0.000 1.277 329 G CA -0.900 44.200 45.100 -0.002 0.000 0.799 329 G HN 0.254 nan 8.290 nan 0.000 0.613 330 Q N 0.419 120.244 119.800 0.042 0.000 2.289 330 Q HA 0.531 8.918 4.340 6.746 0.000 0.273 330 Q C 1.257 177.350 176.000 0.155 0.000 1.029 330 Q CA 0.882 56.720 55.803 0.058 0.000 0.896 330 Q CB 0.386 29.095 28.738 -0.049 0.000 1.182 330 Q HN 1.334 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.692 114.554 0.229 0.000 3.816 331 T HA 0.000 8.398 4.350 6.746 0.000 0.228 331 T CA 0.000 62.256 62.100 0.260 0.000 1.349 331 T CB 0.000 68.937 68.868 0.115 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658