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 3niz_1_A DATA FIRST_RESID 15 DATA SEQUENCE YFQGLMEKYQ KLEKVGEGTY GVVYKAKDSQ GRIVALKRIR XXXXXXGIPS DATA SEQUENCE TAIREISLLK ELHHPNIVSL IDVIHSERCL TLVFEFMEKD LKKVLDENKT DATA SEQUENCE GLQDSQIKIY LYQLLRGVAH CHQHRILHRD LKPQNLLINS DGALKLADFG DATA SEQUENCE LARAFGIPVR XXXHEVVTLW YRAPDVLMGS KKYSTSVDIW SIGCIFAEMI DATA SEQUENCE TGKPLFPGVT DDDQLPKIFS ILGTPNPREW PQVQELPLWK QRTFQVFEKK DATA SEQUENCE PWSSIIPGFC QEGIDLLSNM LCFDPNKRIS ARDAMNHPYF KDLDPQI 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.512 175.900 -0.646 0.000 1.272 15 Y CA 0.000 57.865 58.100 -0.391 0.000 1.940 15 Y CB 0.000 38.332 38.460 -0.213 0.000 1.050 16 F N 1.932 121.986 119.950 0.174 0.000 2.561 16 F HA 0.461 4.989 4.527 0.001 0.000 0.313 16 F C -0.424 175.473 175.800 0.163 0.000 1.126 16 F CA -0.920 57.170 58.000 0.150 0.000 0.918 16 F CB 2.175 41.252 39.000 0.128 0.000 1.199 16 F HN 0.282 nan 8.300 nan 0.000 0.444 17 Q N 2.216 122.184 119.800 0.280 0.000 2.303 17 Q HA 0.616 4.956 4.340 0.001 0.000 0.257 17 Q C 0.005 176.122 176.000 0.194 0.000 0.941 17 Q CA -0.210 55.692 55.803 0.166 0.000 0.931 17 Q CB 1.509 30.305 28.738 0.096 0.000 1.215 17 Q HN 0.833 nan 8.270 nan 0.000 0.437 18 G N 2.071 110.982 108.800 0.185 0.000 2.641 18 G HA2 0.289 4.249 3.960 0.001 0.000 0.239 18 G HA3 0.289 4.249 3.960 0.001 0.000 0.239 18 G C -0.124 174.860 174.900 0.139 0.000 1.402 18 G CA -0.524 44.704 45.100 0.214 0.000 1.046 18 G HN 0.603 nan 8.290 nan 0.000 0.565 19 L N -1.445 119.859 121.223 0.135 0.000 2.463 19 L HA 0.376 4.716 4.340 0.001 0.000 0.219 19 L C 2.455 179.366 176.870 0.068 0.000 1.088 19 L CA 0.715 55.614 54.840 0.098 0.000 0.849 19 L CB 0.058 42.179 42.059 0.104 0.000 1.012 19 L HN 0.410 nan 8.230 nan 0.000 0.468 20 M N -2.135 117.514 119.600 0.083 0.000 2.691 20 M HA 0.213 4.694 4.480 0.001 0.000 0.261 20 M C 0.293 176.595 176.300 0.003 0.000 1.227 20 M CA 0.906 56.242 55.300 0.060 0.000 1.197 20 M CB 0.682 33.346 32.600 0.107 0.000 1.294 20 M HN -0.084 nan 8.290 nan 0.000 0.508 21 E N -1.006 119.149 120.200 -0.075 0.000 2.449 21 E HA 0.477 4.828 4.350 0.001 0.000 0.278 21 E C -1.491 174.764 176.600 -0.574 0.000 1.059 21 E CA -0.299 55.917 56.400 -0.308 0.000 0.854 21 E CB 1.466 30.944 29.700 -0.371 0.000 1.465 21 E HN -0.108 nan 8.360 nan 0.000 0.462 22 K N 0.932 120.995 120.400 -0.562 0.000 2.182 22 K HA 0.631 4.952 4.320 0.001 0.000 0.262 22 K C -1.126 175.174 176.600 -0.499 0.000 0.957 22 K CA -0.435 55.628 56.287 -0.374 0.000 0.842 22 K CB 0.621 33.078 32.500 -0.073 0.000 1.099 22 K HN 0.374 nan 8.250 nan 0.000 0.438 23 Y N 0.515 120.907 120.300 0.152 0.000 2.376 23 Y HA 0.367 4.917 4.550 0.001 0.000 0.340 23 Y C 0.514 176.365 175.900 -0.081 0.000 0.965 23 Y CA -0.815 57.327 58.100 0.071 0.000 1.078 23 Y CB 2.542 41.059 38.460 0.096 0.000 1.193 23 Y HN 0.686 nan 8.280 nan 0.000 0.452 24 Q N 4.108 123.822 119.800 -0.144 0.000 2.331 24 Q HA 0.210 4.550 4.340 0.001 0.000 0.257 24 Q C -0.668 175.205 176.000 -0.212 0.000 0.957 24 Q CA -0.809 54.660 55.803 -0.557 0.000 0.923 24 Q CB 0.908 29.241 28.738 -0.674 0.000 1.212 24 Q HN 0.643 nan 8.270 nan 0.000 0.443 25 K N 4.351 124.651 120.400 -0.166 0.000 2.447 25 K HA 0.097 4.417 4.320 0.001 0.000 0.281 25 K C -0.437 176.114 176.600 -0.081 0.000 1.031 25 K CA 0.179 56.424 56.287 -0.069 0.000 1.019 25 K CB 0.391 32.845 32.500 -0.077 0.000 0.918 25 K HN 0.609 nan 8.250 nan 0.000 0.476 26 L N 2.046 123.263 121.223 -0.009 0.000 2.760 26 L HA 0.302 4.643 4.340 0.001 0.000 0.213 26 L C 0.449 177.381 176.870 0.105 0.000 2.003 26 L CA -0.945 53.902 54.840 0.011 0.000 2.737 26 L CB -0.074 41.969 42.059 -0.026 0.000 2.794 26 L HN 0.673 nan 8.230 nan 0.000 0.633 27 E N 1.727 121.988 120.200 0.101 0.000 2.373 27 E HA 0.056 4.407 4.350 0.001 0.000 0.263 27 E C -0.835 175.884 176.600 0.200 0.000 1.073 27 E CA -0.563 55.921 56.400 0.141 0.000 0.894 27 E CB 1.124 30.868 29.700 0.073 0.000 1.008 27 E HN 0.307 nan 8.360 nan 0.000 0.420 28 K N 2.141 122.623 120.400 0.136 0.000 2.378 28 K HA 0.137 4.457 4.320 0.001 0.000 0.288 28 K C -0.106 176.473 176.600 -0.035 0.000 1.057 28 K CA -0.258 55.971 56.287 -0.095 0.000 0.971 28 K CB 0.513 32.896 32.500 -0.194 0.000 0.975 28 K HN 0.384 nan 8.250 nan 0.000 0.475 29 V N 3.125 123.033 119.914 -0.011 0.000 3.578 29 V HA 0.265 4.386 4.120 0.001 0.000 0.290 29 V C 0.711 176.791 176.094 -0.023 0.000 1.376 29 V CA 0.373 62.705 62.300 0.053 0.000 1.083 29 V CB 0.380 32.341 31.823 0.230 0.000 0.911 29 V HN 0.960 nan 8.190 nan 0.000 0.433 30 G N -0.824 107.923 108.800 -0.089 0.000 2.550 30 G HA2 0.587 4.547 3.960 0.001 0.000 0.293 30 G HA3 0.587 4.547 3.960 0.001 0.000 0.293 30 G C -1.881 172.934 174.900 -0.143 0.000 1.402 30 G CA -0.264 44.773 45.100 -0.104 0.000 0.784 30 G HN -0.042 nan 8.290 nan 0.000 0.482 31 E N -1.500 118.631 120.200 -0.114 0.000 2.429 31 E HA 0.687 5.037 4.350 0.001 0.000 0.276 31 E C -0.661 175.889 176.600 -0.083 0.000 0.953 31 E CA -0.672 55.662 56.400 -0.110 0.000 0.787 31 E CB 2.644 32.286 29.700 -0.098 0.000 1.307 31 E HN 1.057 nan 8.360 nan 0.000 0.458 32 G N -0.565 108.192 108.800 -0.071 0.000 2.649 32 G HA2 0.241 4.201 3.960 0.001 0.000 0.290 32 G HA3 0.241 4.201 3.960 0.001 0.000 0.290 32 G C 0.288 175.136 174.900 -0.087 0.000 1.426 32 G CA -0.139 44.928 45.100 -0.055 0.000 0.794 32 G HN 0.411 nan 8.290 nan 0.000 0.483 33 T N -0.234 114.244 114.554 -0.126 0.000 2.720 33 T HA -0.141 4.209 4.350 0.001 0.000 0.268 33 T C 1.492 175.865 174.700 -0.545 0.000 1.037 33 T CA 2.074 63.964 62.100 -0.349 0.000 1.144 33 T CB -0.271 68.351 68.868 -0.411 0.000 0.864 33 T HN 0.443 nan 8.240 nan 0.000 0.444 34 Y N 0.548 120.843 120.300 -0.009 0.000 2.444 34 Y HA 0.525 5.076 4.550 0.001 0.000 0.249 34 Y C 1.389 177.292 175.900 0.004 0.000 1.134 34 Y CA -0.348 57.753 58.100 0.001 0.000 1.261 34 Y CB 0.828 39.291 38.460 0.005 0.000 1.143 34 Y HN 0.346 nan 8.280 nan 0.000 0.523 35 G N -0.778 108.074 108.800 0.088 0.000 2.428 35 G HA2 0.453 4.413 3.960 0.001 0.000 0.304 35 G HA3 0.453 4.413 3.960 0.001 0.000 0.304 35 G C -2.083 172.820 174.900 0.004 0.000 1.303 35 G CA -0.738 44.398 45.100 0.060 0.000 0.825 35 G HN -0.244 nan 8.290 nan 0.000 0.484 36 V N 0.015 119.922 119.914 -0.013 0.000 2.513 36 V HA 0.601 4.721 4.120 0.001 0.000 0.299 36 V C 0.087 176.063 176.094 -0.197 0.000 1.035 36 V CA -0.712 61.483 62.300 -0.175 0.000 0.889 36 V CB 1.603 33.231 31.823 -0.325 0.000 0.988 36 V HN 0.622 nan 8.190 nan 0.000 0.440 37 V N 5.054 124.829 119.914 -0.232 0.000 2.407 37 V HA 0.445 4.566 4.120 0.001 0.000 0.278 37 V C -0.803 175.165 176.094 -0.210 0.000 1.037 37 V CA -0.442 61.794 62.300 -0.107 0.000 0.900 37 V CB 0.774 32.570 31.823 -0.045 0.000 0.983 37 V HN 0.728 nan 8.190 nan 0.000 0.459 38 Y N 2.535 122.869 120.300 0.057 0.000 2.524 38 Y HA 0.509 5.059 4.550 0.001 0.000 0.344 38 Y C 0.289 176.246 175.900 0.095 0.000 1.012 38 Y CA -0.944 57.195 58.100 0.065 0.000 1.068 38 Y CB 1.767 40.254 38.460 0.045 0.000 1.249 38 Y HN 0.482 nan 8.280 nan 0.000 0.468 39 K N 1.468 122.014 120.400 0.243 0.000 2.185 39 K HA 0.795 5.116 4.320 0.001 0.000 0.271 39 K C -1.025 175.602 176.600 0.045 0.000 1.013 39 K CA -0.197 56.133 56.287 0.072 0.000 0.943 39 K CB 0.597 33.022 32.500 -0.125 0.000 0.998 39 K HN 0.819 nan 8.250 nan 0.000 0.468 40 A N 2.985 125.795 122.820 -0.017 0.000 2.609 40 A HA 0.506 4.826 4.320 0.001 0.000 0.291 40 A C -1.667 175.923 177.584 0.009 0.000 1.096 40 A CA -0.832 51.212 52.037 0.012 0.000 0.684 40 A CB 1.540 20.579 19.000 0.066 0.000 1.282 40 A HN 0.686 nan 8.150 nan 0.000 0.412 41 K N 0.454 120.878 120.400 0.041 0.000 2.316 41 K HA 0.495 4.815 4.320 0.001 0.000 0.251 41 K C -1.236 175.444 176.600 0.134 0.000 0.934 41 K CA -0.598 55.721 56.287 0.053 0.000 0.802 41 K CB 1.607 34.101 32.500 -0.009 0.000 1.171 41 K HN 0.757 nan 8.250 nan 0.000 0.426 42 D N 0.234 120.716 120.400 0.136 0.000 2.358 42 D HA 0.020 4.661 4.640 0.001 0.000 0.244 42 D C 1.009 177.330 176.300 0.035 0.000 1.163 42 D CA 0.251 54.307 54.000 0.092 0.000 0.945 42 D CB 1.351 42.207 40.800 0.093 0.000 1.152 42 D HN 0.534 nan 8.370 nan 0.000 0.451 43 S N -0.151 115.545 115.700 -0.007 0.000 2.383 43 S HA -0.189 4.282 4.470 0.001 0.000 0.227 43 S C 1.647 176.257 174.600 0.018 0.000 1.026 43 S CA 0.762 58.973 58.200 0.018 0.000 0.981 43 S CB -0.190 63.002 63.200 -0.014 0.000 0.818 43 S HN 0.365 nan 8.310 nan 0.000 0.472 44 Q N 0.373 120.179 119.800 0.011 0.000 2.444 44 Q HA 0.414 4.755 4.340 0.001 0.000 0.206 44 Q C 1.759 177.773 176.000 0.023 0.000 0.948 44 Q CA 0.569 56.381 55.803 0.015 0.000 0.946 44 Q CB -0.446 28.300 28.738 0.012 0.000 1.027 44 Q HN 1.100 nan 8.270 nan 0.000 0.513 45 G N -0.953 107.864 108.800 0.029 0.000 2.258 45 G HA2 -0.286 3.674 3.960 0.001 0.000 0.233 45 G HA3 -0.286 3.674 3.960 0.001 0.000 0.233 45 G C 0.533 175.452 174.900 0.032 0.000 1.006 45 G CA -0.012 45.103 45.100 0.026 0.000 0.620 45 G HN 0.816 nan 8.290 nan 0.000 0.511 46 R N 0.318 120.847 120.500 0.049 0.000 2.484 46 R HA 0.599 4.939 4.340 0.001 0.000 0.293 46 R C 0.483 176.826 176.300 0.072 0.000 1.023 46 R CA 0.824 56.962 56.100 0.062 0.000 1.037 46 R CB -0.422 29.924 30.300 0.077 0.000 0.951 46 R HN 0.739 nan 8.270 nan 0.000 0.418 47 I N 2.015 122.609 120.570 0.040 0.000 2.575 47 I HA 0.442 4.612 4.170 0.001 0.000 0.285 47 I C 0.868 177.031 176.117 0.077 0.000 1.085 47 I CA 0.145 61.442 61.300 -0.006 0.000 1.403 47 I CB 1.501 39.421 38.000 -0.134 0.000 1.409 47 I HN 0.689 nan 8.210 nan 0.000 0.557 48 V N 1.919 121.878 119.914 0.076 0.000 3.181 48 V HA 0.999 5.119 4.120 0.001 0.000 0.307 48 V C -0.907 175.312 176.094 0.210 0.000 1.310 48 V CA -0.973 61.413 62.300 0.144 0.000 1.067 48 V CB 1.625 33.461 31.823 0.021 0.000 1.081 48 V HN 0.890 nan 8.190 nan 0.000 0.453 49 A N 1.267 124.229 122.820 0.236 0.000 2.365 49 A HA 0.921 5.242 4.320 0.001 0.000 0.318 49 A C -0.965 176.707 177.584 0.146 0.000 1.091 49 A CA -0.751 51.449 52.037 0.271 0.000 0.763 49 A CB 1.305 20.484 19.000 0.298 0.000 1.248 49 A HN 1.060 nan 8.150 nan 0.000 0.442 50 L N 2.097 123.401 121.223 0.134 0.000 2.319 50 L HA 0.483 4.823 4.340 0.001 0.000 0.281 50 L C 0.067 177.014 176.870 0.128 0.000 1.005 50 L CA -0.441 54.429 54.840 0.050 0.000 0.828 50 L CB 1.672 43.716 42.059 -0.025 0.000 1.227 50 L HN 0.783 nan 8.230 nan 0.000 0.415 51 K N 4.736 125.215 120.400 0.131 0.000 2.292 51 K HA 0.408 4.729 4.320 0.001 0.000 0.270 51 K C -0.503 176.135 176.600 0.062 0.000 1.062 51 K CA -0.596 55.776 56.287 0.143 0.000 0.916 51 K CB 0.747 33.415 32.500 0.280 0.000 1.166 51 K HN 0.543 nan 8.250 nan 0.000 0.458 52 R N 4.429 124.964 120.500 0.059 0.000 2.265 52 R HA 0.314 4.654 4.340 0.001 0.000 0.314 52 R C -0.250 176.081 176.300 0.052 0.000 1.053 52 R CA -0.562 55.552 56.100 0.023 0.000 0.931 52 R CB 0.741 31.074 30.300 0.056 0.000 1.024 52 R HN 0.489 nan 8.270 nan 0.000 0.457 53 I N 3.089 123.678 120.570 0.033 0.000 2.389 53 I HA 0.265 4.435 4.170 0.001 0.000 0.288 53 I C 1.295 177.448 176.117 0.060 0.000 0.999 53 I CA -0.567 60.770 61.300 0.061 0.000 1.129 53 I CB 0.902 38.908 38.000 0.012 0.000 1.288 53 I HN 0.682 nan 8.210 nan 0.000 0.444 62 I N 1.923 122.438 120.570 -0.091 0.000 2.315 62 I HA 0.164 4.334 4.170 0.001 0.000 0.248 62 I C 1.051 177.067 176.117 -0.169 0.000 1.117 62 I CA 2.369 63.535 61.300 -0.222 0.000 1.404 62 I CB -2.114 35.711 38.000 -0.290 0.000 1.071 62 I HN 0.234 nan 8.210 nan 0.000 0.419 63 P HA -0.147 nan 4.420 nan 0.000 0.218 63 P C 1.918 179.189 177.300 -0.047 0.000 1.148 63 P CA 1.972 65.040 63.100 -0.052 0.000 0.822 63 P CB -0.154 31.537 31.700 -0.016 0.000 0.784 64 S N -0.410 115.262 115.700 -0.047 0.000 2.368 64 S HA -0.147 4.324 4.470 0.001 0.000 0.225 64 S C 2.475 177.049 174.600 -0.044 0.000 1.030 64 S CA 2.179 60.359 58.200 -0.034 0.000 0.999 64 S CB -1.603 61.580 63.200 -0.028 0.000 0.844 64 S HN 0.407 nan 8.310 nan 0.000 0.459 65 T N 1.448 115.955 114.554 -0.079 0.000 2.746 65 T HA 0.092 4.443 4.350 0.001 0.000 0.267 65 T C 1.964 176.626 174.700 -0.064 0.000 1.039 65 T CA 1.925 63.973 62.100 -0.085 0.000 1.142 65 T CB -0.675 68.099 68.868 -0.157 0.000 0.866 65 T HN 0.397 nan 8.240 nan 0.000 0.444 66 A N 0.826 123.599 122.820 -0.078 0.000 1.930 66 A HA 0.131 4.452 4.320 0.001 0.000 0.217 66 A C 2.360 179.931 177.584 -0.022 0.000 1.175 66 A CA 1.355 53.365 52.037 -0.046 0.000 0.627 66 A CB -0.369 18.596 19.000 -0.057 0.000 0.815 66 A HN 0.486 nan 8.150 nan 0.000 0.443 67 I N -0.218 120.341 120.570 -0.018 0.000 2.179 67 I HA -0.197 3.974 4.170 0.001 0.000 0.242 67 I C 2.510 178.628 176.117 0.002 0.000 1.088 67 I CA 1.746 63.045 61.300 -0.001 0.000 1.357 67 I CB -1.277 36.727 38.000 0.007 0.000 1.051 67 I HN 0.459 nan 8.210 nan 0.000 0.409 68 R N 1.079 121.580 120.500 0.001 0.000 2.080 68 R HA -0.241 4.100 4.340 0.001 0.000 0.236 68 R C 2.304 178.617 176.300 0.021 0.000 1.137 68 R CA 2.108 58.215 56.100 0.012 0.000 0.943 68 R CB -0.317 29.991 30.300 0.013 0.000 0.846 68 R HN 0.369 nan 8.270 nan 0.000 0.431 69 E N 0.202 120.419 120.200 0.029 0.000 2.070 69 E HA -0.241 4.109 4.350 0.001 0.000 0.197 69 E C 1.979 178.597 176.600 0.030 0.000 1.004 69 E CA 2.045 58.482 56.400 0.063 0.000 0.805 69 E CB -0.163 29.587 29.700 0.084 0.000 0.744 69 E HN 0.478 nan 8.360 nan 0.000 0.451 70 I N 0.882 121.451 120.570 -0.002 0.000 2.179 70 I HA -0.288 3.882 4.170 0.001 0.000 0.242 70 I C 2.750 178.842 176.117 -0.041 0.000 1.088 70 I CA 1.368 62.645 61.300 -0.038 0.000 1.357 70 I CB -0.442 37.530 38.000 -0.047 0.000 1.051 70 I HN 0.210 nan 8.210 nan 0.000 0.409 71 S N 1.316 117.004 115.700 -0.019 0.000 2.382 71 S HA -0.126 4.345 4.470 0.001 0.000 0.228 71 S C 1.988 176.565 174.600 -0.039 0.000 1.027 71 S CA 0.991 59.182 58.200 -0.015 0.000 0.991 71 S CB -0.817 62.385 63.200 0.004 0.000 0.823 71 S HN 0.417 nan 8.310 nan 0.000 0.469 72 L N 0.440 121.633 121.223 -0.050 0.000 2.072 72 L HA 0.086 4.426 4.340 0.001 0.000 0.205 72 L C 2.651 179.370 176.870 -0.252 0.000 1.079 72 L CA 0.896 55.678 54.840 -0.098 0.000 0.752 72 L CB -0.581 41.461 42.059 -0.029 0.000 0.906 72 L HN 0.280 nan 8.230 nan 0.000 0.436 73 L N 0.333 121.397 121.223 -0.266 0.000 2.083 73 L HA -0.208 4.132 4.340 0.001 0.000 0.209 73 L C 2.542 179.220 176.870 -0.319 0.000 1.083 73 L CA 1.388 56.023 54.840 -0.340 0.000 0.752 73 L CB -0.426 41.542 42.059 -0.151 0.000 0.899 73 L HN 0.331 nan 8.230 nan 0.000 0.433 74 K N -0.955 119.330 120.400 -0.191 0.000 2.365 74 K HA -0.093 4.227 4.320 0.001 0.000 0.199 74 K C 1.605 178.101 176.600 -0.173 0.000 1.045 74 K CA 0.934 57.149 56.287 -0.120 0.000 0.962 74 K CB -0.090 32.417 32.500 0.013 0.000 0.759 74 K HN 0.137 nan 8.250 nan 0.000 0.469 75 E N 0.621 120.696 120.200 -0.208 0.000 2.385 75 E HA 0.104 4.455 4.350 0.001 0.000 0.194 75 E C -0.068 176.363 176.600 -0.282 0.000 1.013 75 E CA 0.351 56.672 56.400 -0.131 0.000 0.866 75 E CB 0.280 29.959 29.700 -0.035 0.000 0.832 75 E HN 0.354 nan 8.360 nan 0.000 0.500 76 L N 2.651 123.586 121.223 -0.480 0.000 2.321 76 L HA 0.227 4.567 4.340 0.001 0.000 0.272 76 L C -0.403 176.150 176.870 -0.528 0.000 1.050 76 L CA -0.278 54.318 54.840 -0.407 0.000 0.893 76 L CB 0.462 42.294 42.059 -0.379 0.000 1.272 76 L HN -0.113 nan 8.230 nan 0.000 0.435 77 H N 3.272 122.302 119.070 -0.067 0.000 2.673 77 H HA 0.457 5.014 4.556 0.001 0.000 0.293 77 H C -0.989 174.229 175.328 -0.184 0.000 1.065 77 H CA -0.245 55.752 56.048 -0.085 0.000 1.236 77 H CB 0.989 30.727 29.762 -0.041 0.000 1.389 77 H HN 0.500 nan 8.280 nan 0.000 0.481 78 H N 2.940 121.873 119.070 -0.227 0.000 3.079 78 H HA 0.137 4.693 4.556 0.001 0.000 0.356 78 H C -2.333 172.901 175.328 -0.158 0.000 1.221 78 H CA -1.581 54.266 56.048 -0.336 0.000 1.185 78 H CB 2.955 32.328 29.762 -0.648 0.000 1.882 78 H HN 0.189 nan 8.280 nan 0.000 0.543 79 P HA -0.035 nan 4.420 nan 0.000 0.221 79 P C 0.095 177.395 177.300 0.001 0.000 1.145 79 P CA 1.223 64.215 63.100 -0.181 0.000 0.795 79 P CB 0.263 31.819 31.700 -0.240 0.000 0.775 80 N N -1.129 117.715 118.700 0.240 0.000 2.268 80 N HA 0.190 4.930 4.740 0.001 0.000 0.204 80 N C -0.114 175.467 175.510 0.118 0.000 1.124 80 N CA 0.048 53.208 53.050 0.184 0.000 0.838 80 N CB 0.107 38.688 38.487 0.157 0.000 0.994 80 N HN 0.153 nan 8.380 nan 0.000 0.489 81 I N 0.277 120.919 120.570 0.119 0.000 2.466 81 I HA 0.190 4.360 4.170 0.001 0.000 0.289 81 I C -0.215 175.950 176.117 0.079 0.000 1.026 81 I CA -1.183 60.183 61.300 0.109 0.000 1.078 81 I CB 2.243 40.282 38.000 0.065 0.000 1.249 81 I HN -0.220 nan 8.210 nan 0.000 0.429 82 V N 5.579 125.550 119.914 0.095 0.000 2.584 82 V HA -0.071 4.050 4.120 0.001 0.000 0.303 82 V C 0.676 176.869 176.094 0.165 0.000 1.035 82 V CA 0.796 63.143 62.300 0.078 0.000 1.172 82 V CB 1.176 32.971 31.823 -0.047 0.000 0.896 82 V HN 0.836 nan 8.190 nan 0.000 0.486 83 S N 6.172 121.980 115.700 0.180 0.000 2.499 83 S HA 0.416 4.886 4.470 0.001 0.000 0.275 83 S C -0.557 174.184 174.600 0.236 0.000 1.257 83 S CA -0.665 57.642 58.200 0.179 0.000 1.050 83 S CB 0.677 63.958 63.200 0.135 0.000 0.937 83 S HN 0.706 nan 8.310 nan 0.000 0.490 84 L N 7.692 128.978 121.223 0.105 0.000 2.264 84 L HA 0.500 4.840 4.340 0.001 0.000 0.289 84 L C 0.672 177.496 176.870 -0.077 0.000 1.044 84 L CA 0.079 54.829 54.840 -0.149 0.000 0.807 84 L CB 0.766 42.676 42.059 -0.249 0.000 1.192 84 L HN 0.804 nan 8.230 nan 0.000 0.425 85 I N -0.037 120.462 120.570 -0.118 0.000 4.035 85 I HA 0.477 4.647 4.170 0.001 0.000 0.321 85 I C -0.227 175.873 176.117 -0.029 0.000 1.289 85 I CA 0.131 61.411 61.300 -0.033 0.000 1.236 85 I CB 0.426 38.438 38.000 0.020 0.000 1.076 85 I HN 0.514 nan 8.210 nan 0.000 0.418 86 D N -0.092 120.244 120.400 -0.107 0.000 2.710 86 D HA 0.505 5.145 4.640 0.001 0.000 0.276 86 D C -1.579 174.627 176.300 -0.157 0.000 1.267 86 D CA -0.147 53.820 54.000 -0.056 0.000 0.772 86 D CB 2.997 43.847 40.800 0.082 0.000 1.299 86 D HN -0.138 nan 8.370 nan 0.000 0.421 87 V N 1.652 121.496 119.914 -0.117 0.000 2.760 87 V HA 0.556 4.677 4.120 0.001 0.000 0.309 87 V C -0.311 175.647 176.094 -0.227 0.000 1.077 87 V CA -0.622 61.532 62.300 -0.242 0.000 0.910 87 V CB 1.829 33.469 31.823 -0.304 0.000 1.008 87 V HN 0.433 nan 8.190 nan 0.000 0.424 88 I N 4.017 124.435 120.570 -0.252 0.000 2.362 88 I HA 0.471 4.641 4.170 0.001 0.000 0.289 88 I C -0.619 175.366 176.117 -0.219 0.000 0.994 88 I CA -0.385 60.847 61.300 -0.114 0.000 1.158 88 I CB 1.241 39.242 38.000 0.003 0.000 1.315 88 I HN 0.642 nan 8.210 nan 0.000 0.451 89 H N 3.757 122.846 119.070 0.032 0.000 2.489 89 H HA 0.660 5.217 4.556 0.001 0.000 0.322 89 H C -0.593 174.762 175.328 0.044 0.000 1.091 89 H CA -0.429 55.633 56.048 0.024 0.000 1.291 89 H CB 1.382 31.156 29.762 0.020 0.000 1.436 89 H HN 0.425 nan 8.280 nan 0.000 0.480 90 S N 0.915 116.698 115.700 0.140 0.000 2.546 90 S HA 0.377 4.847 4.470 0.001 0.000 0.274 90 S C 1.290 175.945 174.600 0.092 0.000 1.121 90 S CA -0.200 58.068 58.200 0.114 0.000 0.887 90 S CB 1.575 64.839 63.200 0.108 0.000 1.094 90 S HN 0.861 nan 8.310 nan 0.000 0.474 91 E N 1.632 121.879 120.200 0.079 0.000 2.085 91 E HA -0.195 4.155 4.350 0.001 0.000 0.194 91 E C 2.201 178.835 176.600 0.057 0.000 0.994 91 E CA 2.195 58.632 56.400 0.061 0.000 0.801 91 E CB -1.018 28.713 29.700 0.051 0.000 0.743 91 E HN 0.740 nan 8.360 nan 0.000 0.453 92 R N -0.248 120.289 120.500 0.063 0.000 2.055 92 R HA 0.279 4.620 4.340 0.001 0.000 0.228 92 R C 2.055 178.387 176.300 0.053 0.000 1.143 92 R CA 1.393 57.529 56.100 0.060 0.000 0.945 92 R CB -1.288 29.054 30.300 0.070 0.000 0.841 92 R HN 1.166 nan 8.270 nan 0.000 0.429 93 C N -1.344 117.984 119.300 0.047 0.000 2.698 93 C HA 0.787 5.248 4.460 0.001 0.000 0.309 93 C C -0.987 173.997 174.990 -0.010 0.000 1.186 93 C CA -1.536 57.495 59.018 0.022 0.000 1.474 93 C CB 1.035 28.786 27.740 0.019 0.000 2.020 93 C HN 0.576 nan 8.230 nan 0.000 0.474 94 L N 4.132 125.339 121.223 -0.027 0.000 2.278 94 L HA 0.515 4.855 4.340 0.001 0.000 0.287 94 L C 0.552 177.355 176.870 -0.112 0.000 1.072 94 L CA 0.937 55.731 54.840 -0.077 0.000 0.819 94 L CB 1.137 43.161 42.059 -0.059 0.000 1.176 94 L HN 0.952 nan 8.230 nan 0.000 0.435 95 T N 5.916 120.365 114.554 -0.174 0.000 2.758 95 T HA 0.488 4.839 4.350 0.001 0.000 0.285 95 T C -0.067 174.501 174.700 -0.221 0.000 0.981 95 T CA -0.480 61.504 62.100 -0.193 0.000 0.965 95 T CB 0.708 69.408 68.868 -0.281 0.000 0.927 95 T HN 0.263 nan 8.240 nan 0.000 0.448 96 L N 3.713 124.822 121.223 -0.190 0.000 2.292 96 L HA 0.518 4.858 4.340 0.001 0.000 0.284 96 L C -0.271 176.355 176.870 -0.406 0.000 1.065 96 L CA -0.922 53.713 54.840 -0.341 0.000 0.806 96 L CB 1.393 43.258 42.059 -0.322 0.000 1.175 96 L HN 0.350 nan 8.230 nan 0.000 0.431 97 V N 4.316 123.914 119.914 -0.527 0.000 2.328 97 V HA 0.397 4.517 4.120 0.001 0.000 0.278 97 V C -0.195 175.628 176.094 -0.450 0.000 1.021 97 V CA -0.304 61.733 62.300 -0.439 0.000 0.838 97 V CB 0.929 32.447 31.823 -0.508 0.000 0.999 97 V HN 0.416 nan 8.190 nan 0.000 0.447 98 F N 2.009 121.908 119.950 -0.084 0.000 2.541 98 F HA 0.506 5.033 4.527 0.001 0.000 0.331 98 F C 0.850 176.654 175.800 0.006 0.000 1.057 98 F CA -1.075 56.908 58.000 -0.029 0.000 0.975 98 F CB 1.225 40.215 39.000 -0.017 0.000 1.246 98 F HN 0.585 nan 8.300 nan 0.000 0.484 99 E N 0.760 121.109 120.200 0.248 0.000 2.398 99 E HA 0.086 4.437 4.350 0.001 0.000 0.263 99 E C -1.087 175.627 176.600 0.189 0.000 1.046 99 E CA -0.417 56.090 56.400 0.179 0.000 0.908 99 E CB 0.692 30.468 29.700 0.128 0.000 0.963 99 E HN 0.443 nan 8.360 nan 0.000 0.431 100 F N 3.038 123.022 119.950 0.057 0.000 2.429 100 F HA 0.257 4.784 4.527 0.001 0.000 0.348 100 F C -0.371 175.438 175.800 0.015 0.000 1.109 100 F CA -0.438 57.584 58.000 0.036 0.000 1.232 100 F CB 0.867 39.888 39.000 0.035 0.000 1.157 100 F HN 0.388 nan 8.300 nan 0.000 0.564 101 M N 4.929 123.943 119.600 -0.977 0.000 2.204 101 M HA 0.250 4.731 4.480 0.001 0.000 0.293 101 M C 0.786 176.493 176.300 -0.988 0.000 0.994 101 M CA -0.423 54.468 55.300 -0.682 0.000 0.925 101 M CB 0.658 33.018 32.600 -0.400 0.000 1.577 101 M HN 0.785 nan 8.290 nan 0.000 0.439 102 E N 3.586 123.478 120.200 -0.514 0.000 2.085 102 E HA -0.119 4.232 4.350 0.001 0.000 0.194 102 E C 0.494 176.990 176.600 -0.175 0.000 0.994 102 E CA 1.726 57.999 56.400 -0.212 0.000 0.801 102 E CB 0.216 29.928 29.700 0.021 0.000 0.743 102 E HN 0.712 nan 8.360 nan 0.000 0.453 103 K N -0.885 119.407 120.400 -0.179 0.000 2.283 103 K HA 0.512 4.832 4.320 0.001 0.000 0.257 103 K C -1.556 174.941 176.600 -0.171 0.000 1.066 103 K CA -0.211 55.995 56.287 -0.135 0.000 0.891 103 K CB 1.917 34.371 32.500 -0.077 0.000 1.438 103 K HN 0.380 nan 8.250 nan 0.000 0.464 104 D N -0.774 119.537 120.400 -0.147 0.000 2.531 104 D HA 0.161 4.801 4.640 0.001 0.000 0.244 104 D C 0.205 176.411 176.300 -0.157 0.000 1.090 104 D CA -0.796 53.102 54.000 -0.169 0.000 0.989 104 D CB 0.821 41.523 40.800 -0.163 0.000 1.433 104 D HN 0.289 nan 8.370 nan 0.000 0.492 105 L N 0.481 121.590 121.223 -0.190 0.000 2.201 105 L HA 0.044 4.385 4.340 0.001 0.000 0.212 105 L C 2.034 178.848 176.870 -0.092 0.000 1.105 105 L CA 1.693 56.430 54.840 -0.172 0.000 0.775 105 L CB -0.564 41.364 42.059 -0.218 0.000 0.913 105 L HN 0.649 nan 8.230 nan 0.000 0.440 106 K N -0.523 119.824 120.400 -0.088 0.000 2.057 106 K HA -0.204 4.116 4.320 0.001 0.000 0.207 106 K C 2.098 178.682 176.600 -0.027 0.000 1.049 106 K CA 1.500 57.760 56.287 -0.046 0.000 0.931 106 K CB -0.000 32.467 32.500 -0.054 0.000 0.714 106 K HN 0.272 nan 8.250 nan 0.000 0.440 107 K N 0.011 120.385 120.400 -0.042 0.000 2.097 107 K HA -0.078 4.242 4.320 0.001 0.000 0.205 107 K C 1.948 178.542 176.600 -0.009 0.000 1.050 107 K CA 1.205 57.476 56.287 -0.026 0.000 0.938 107 K CB 0.086 32.563 32.500 -0.038 0.000 0.718 107 K HN -0.012 nan 8.250 nan 0.000 0.442 108 V N 1.664 121.572 119.914 -0.011 0.000 2.358 108 V HA -0.203 3.917 4.120 0.001 0.000 0.246 108 V C 2.109 178.226 176.094 0.039 0.000 1.047 108 V CA 1.485 63.800 62.300 0.026 0.000 1.035 108 V CB -0.342 31.509 31.823 0.046 0.000 0.658 108 V HN 0.259 nan 8.190 nan 0.000 0.452 109 L N -0.309 120.931 121.223 0.028 0.000 2.141 109 L HA -0.145 4.195 4.340 0.001 0.000 0.209 109 L C 2.251 179.139 176.870 0.029 0.000 1.094 109 L CA 1.234 56.095 54.840 0.035 0.000 0.763 109 L CB -0.654 41.427 42.059 0.036 0.000 0.908 109 L HN 0.330 nan 8.230 nan 0.000 0.437 110 D N 0.201 120.614 120.400 0.022 0.000 2.219 110 D HA -0.165 4.475 4.640 0.001 0.000 0.205 110 D C 1.817 178.129 176.300 0.019 0.000 0.970 110 D CA 1.111 55.122 54.000 0.020 0.000 0.851 110 D CB 0.077 40.885 40.800 0.013 0.000 0.943 110 D HN 0.458 nan 8.370 nan 0.000 0.488 111 E N -0.052 120.161 120.200 0.022 0.000 2.478 111 E HA 0.075 4.425 4.350 0.001 0.000 0.194 111 E C 0.122 176.737 176.600 0.025 0.000 1.045 111 E CA 0.132 56.545 56.400 0.023 0.000 0.868 111 E CB 0.331 30.047 29.700 0.026 0.000 0.885 111 E HN 0.187 nan 8.360 nan 0.000 0.505 112 N N 0.898 119.615 118.700 0.027 0.000 2.733 112 N HA 0.107 4.847 4.740 0.001 0.000 0.271 112 N C -0.172 175.349 175.510 0.019 0.000 1.720 112 N CA -0.013 53.053 53.050 0.026 0.000 0.803 112 N CB 0.948 39.457 38.487 0.037 0.000 1.208 112 N HN -0.053 nan 8.380 nan 0.000 0.498 113 K N -0.042 120.367 120.400 0.014 0.000 2.442 113 K HA -0.087 4.233 4.320 0.001 0.000 0.199 113 K C 1.490 178.089 176.600 -0.001 0.000 1.044 113 K CA 1.179 57.471 56.287 0.008 0.000 0.941 113 K CB 0.034 32.538 32.500 0.008 0.000 0.759 113 K HN 0.323 nan 8.250 nan 0.000 0.472 114 T N -2.566 111.988 114.554 -0.001 0.000 3.228 114 T HA 0.394 4.744 4.350 0.001 0.000 0.278 114 T C 0.412 175.107 174.700 -0.008 0.000 1.014 114 T CA -0.106 61.988 62.100 -0.009 0.000 0.904 114 T CB 0.630 69.494 68.868 -0.007 0.000 1.110 114 T HN 0.284 nan 8.240 nan 0.000 0.541 115 G N 1.072 109.871 108.800 -0.003 0.000 2.661 115 G HA2 0.012 3.972 3.960 0.001 0.000 0.685 115 G HA3 0.012 3.972 3.960 0.001 0.000 0.685 115 G C -0.975 173.940 174.900 0.026 0.000 1.298 115 G CA -0.727 44.374 45.100 0.002 0.000 0.855 115 G HN 0.551 nan 8.290 nan 0.000 0.560 116 L N 0.017 121.265 121.223 0.042 0.000 2.400 116 L HA 0.561 4.901 4.340 0.001 0.000 0.264 116 L C 0.824 177.726 176.870 0.053 0.000 1.061 116 L CA -1.108 53.764 54.840 0.053 0.000 0.799 116 L CB 1.074 43.179 42.059 0.077 0.000 1.240 116 L HN 0.659 nan 8.230 nan 0.000 0.461 117 Q N 0.215 120.036 119.800 0.034 0.000 2.364 117 Q HA 0.016 4.357 4.340 0.001 0.000 0.267 117 Q C 0.191 176.226 176.000 0.059 0.000 0.999 117 Q CA -0.076 55.746 55.803 0.032 0.000 0.886 117 Q CB 0.388 29.125 28.738 -0.002 0.000 1.243 117 Q HN 0.342 nan 8.270 nan 0.000 0.415 118 D N 0.488 120.944 120.400 0.094 0.000 2.133 118 D HA -0.199 4.441 4.640 0.001 0.000 0.195 118 D C 1.542 177.901 176.300 0.098 0.000 0.997 118 D CA 1.943 56.037 54.000 0.156 0.000 0.840 118 D CB -0.155 40.716 40.800 0.118 0.000 0.947 118 D HN 0.642 nan 8.370 nan 0.000 0.452 119 S N -0.300 115.409 115.700 0.015 0.000 2.383 119 S HA -0.185 4.285 4.470 0.001 0.000 0.227 119 S C 1.961 176.522 174.600 -0.064 0.000 1.026 119 S CA 0.863 59.044 58.200 -0.032 0.000 0.981 119 S CB -0.233 62.936 63.200 -0.051 0.000 0.818 119 S HN 0.035 nan 8.310 nan 0.000 0.472 120 Q N 1.438 121.173 119.800 -0.108 0.000 2.083 120 Q HA 0.205 4.545 4.340 0.001 0.000 0.198 120 Q C 1.950 177.806 176.000 -0.240 0.000 0.969 120 Q CA 1.418 57.043 55.803 -0.297 0.000 0.838 120 Q CB -0.656 27.874 28.738 -0.347 0.000 0.900 120 Q HN 0.706 nan 8.270 nan 0.000 0.436 121 I N 0.175 120.759 120.570 0.023 0.000 2.163 121 I HA -0.331 3.839 4.170 0.001 0.000 0.243 121 I C 2.346 178.620 176.117 0.262 0.000 1.085 121 I CA 1.487 62.911 61.300 0.207 0.000 1.347 121 I CB -0.338 37.861 38.000 0.331 0.000 1.044 121 I HN 0.199 nan 8.210 nan 0.000 0.408 122 K N 1.240 121.782 120.400 0.238 0.000 2.057 122 K HA -0.171 4.149 4.320 0.001 0.000 0.207 122 K C 2.094 178.850 176.600 0.261 0.000 1.049 122 K CA 1.488 57.919 56.287 0.241 0.000 0.931 122 K CB -0.056 32.428 32.500 -0.027 0.000 0.714 122 K HN 0.225 nan 8.250 nan 0.000 0.440 123 I N 0.001 120.620 120.570 0.081 0.000 2.163 123 I HA -0.280 3.891 4.170 0.001 0.000 0.240 123 I C 1.965 178.201 176.117 0.199 0.000 1.081 123 I CA 1.006 62.341 61.300 0.058 0.000 1.353 123 I CB -0.304 37.647 38.000 -0.082 0.000 1.054 123 I HN 0.154 nan 8.210 nan 0.000 0.407 124 Y N 0.117 120.472 120.300 0.091 0.000 2.181 124 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 124 Y C 2.348 178.276 175.900 0.046 0.000 1.146 124 Y CA 0.879 59.011 58.100 0.054 0.000 1.164 124 Y CB -0.963 37.523 38.460 0.043 0.000 0.982 124 Y HN 0.111 nan 8.280 nan 0.000 0.515 125 L N -1.116 120.261 121.223 0.257 0.000 2.046 125 L HA -0.236 4.104 4.340 0.001 0.000 0.208 125 L C 2.277 179.210 176.870 0.106 0.000 1.077 125 L CA 1.620 56.546 54.840 0.143 0.000 0.747 125 L CB -1.056 41.045 42.059 0.070 0.000 0.896 125 L HN 0.226 nan 8.230 nan 0.000 0.432 126 Y N -0.046 120.228 120.300 -0.044 0.000 2.224 126 Y HA -0.290 4.260 4.550 0.000 0.000 0.289 126 Y C 2.554 178.329 175.900 -0.209 0.000 1.146 126 Y CA 2.068 59.920 58.100 -0.412 0.000 1.182 126 Y CB -0.067 38.046 38.460 -0.578 0.000 0.983 126 Y HN 0.363 nan 8.280 nan 0.000 0.524 127 Q N -0.982 118.819 119.800 0.001 0.000 2.123 127 Q HA -0.136 4.204 4.340 0.001 0.000 0.199 127 Q C 2.154 178.099 176.000 -0.091 0.000 0.966 127 Q CA 1.235 57.026 55.803 -0.019 0.000 0.845 127 Q CB -0.267 28.520 28.738 0.081 0.000 0.907 127 Q HN 0.467 nan 8.270 nan 0.000 0.439 128 L N 0.774 121.945 121.223 -0.085 0.000 2.017 128 L HA -0.160 4.180 4.340 0.001 0.000 0.208 128 L C 1.895 178.661 176.870 -0.174 0.000 1.073 128 L CA 1.662 56.428 54.840 -0.123 0.000 0.745 128 L CB -0.557 41.444 42.059 -0.097 0.000 0.894 128 L HN 0.172 nan 8.230 nan 0.000 0.432 129 L N -0.703 120.395 121.223 -0.209 0.000 2.046 129 L HA -0.200 4.140 4.340 0.001 0.000 0.208 129 L C 2.844 179.536 176.870 -0.297 0.000 1.077 129 L CA 1.608 56.299 54.840 -0.249 0.000 0.747 129 L CB -0.499 41.392 42.059 -0.281 0.000 0.896 129 L HN 0.294 nan 8.230 nan 0.000 0.432 130 R N -0.057 120.222 120.500 -0.368 0.000 2.081 130 R HA -0.138 4.202 4.340 0.001 0.000 0.235 130 R C 2.249 178.373 176.300 -0.295 0.000 1.131 130 R CA 1.424 57.340 56.100 -0.307 0.000 0.960 130 R CB -0.448 29.692 30.300 -0.266 0.000 0.856 130 R HN 0.412 nan 8.270 nan 0.000 0.436 131 G N -0.335 108.318 108.800 -0.246 0.000 2.402 131 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 131 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 131 G C 1.363 176.134 174.900 -0.215 0.000 1.162 131 G CA 0.788 45.731 45.100 -0.261 0.000 0.777 131 G HN 0.213 nan 8.290 nan 0.000 0.539 132 V N 1.537 121.309 119.914 -0.236 0.000 2.358 132 V HA -0.092 4.028 4.120 0.001 0.000 0.246 132 V C 3.327 179.155 176.094 -0.445 0.000 1.047 132 V CA 1.894 63.980 62.300 -0.357 0.000 1.035 132 V CB -0.799 30.800 31.823 -0.372 0.000 0.658 132 V HN 0.465 nan 8.190 nan 0.000 0.452 133 A N -0.474 122.178 122.820 -0.280 0.000 1.908 133 A HA -0.333 3.987 4.320 0.001 0.000 0.218 133 A C 2.089 179.628 177.584 -0.075 0.000 1.181 133 A CA 2.487 54.435 52.037 -0.148 0.000 0.627 133 A CB -0.876 18.058 19.000 -0.110 0.000 0.818 133 A HN 0.740 nan 8.150 nan 0.000 0.445 134 H N -0.856 118.080 119.070 -0.223 0.000 2.321 134 H HA -0.165 4.391 4.556 0.000 0.000 0.300 134 H C 2.134 177.466 175.328 0.007 0.000 1.087 134 H CA 2.171 58.125 56.048 -0.158 0.000 1.319 134 H CB -0.590 28.867 29.762 -0.509 0.000 1.379 134 H HN 0.461 nan 8.280 nan 0.000 0.501 135 C N 0.180 119.481 119.300 0.002 0.000 2.388 135 C HA -0.212 4.249 4.460 0.001 0.000 0.277 135 C C 2.557 177.667 174.990 0.200 0.000 1.210 135 C CA 1.608 60.685 59.018 0.100 0.000 1.743 135 C CB -1.277 26.541 27.740 0.130 0.000 2.047 135 C HN 0.733 nan 8.230 nan 0.000 0.458 136 H N -0.528 118.577 119.070 0.059 0.000 2.353 136 H HA -0.231 4.325 4.556 0.000 0.000 0.298 136 H C 2.420 177.755 175.328 0.012 0.000 1.103 136 H CA 1.597 57.674 56.048 0.049 0.000 1.293 136 H CB -0.253 29.522 29.762 0.022 0.000 1.372 136 H HN 0.598 nan 8.280 nan 0.000 0.501 137 Q N 0.582 120.441 119.800 0.097 0.000 2.170 137 Q HA -0.157 4.183 4.340 0.001 0.000 0.203 137 Q C 0.992 176.900 176.000 -0.152 0.000 0.976 137 Q CA 1.185 56.969 55.803 -0.031 0.000 0.858 137 Q CB 0.177 28.890 28.738 -0.041 0.000 0.907 137 Q HN 0.685 nan 8.270 nan 0.000 0.433 138 H N -0.067 118.930 119.070 -0.122 0.000 2.519 138 H HA 0.208 4.765 4.556 0.001 0.000 0.289 138 H C -0.133 175.201 175.328 0.011 0.000 1.040 138 H CA -0.018 55.975 56.048 -0.092 0.000 1.165 138 H CB 0.323 29.986 29.762 -0.165 0.000 1.462 138 H HN 0.239 nan 8.280 nan 0.000 0.555 139 R N 0.329 120.894 120.500 0.108 0.000 3.422 139 R HA -0.150 4.190 4.340 0.001 0.000 0.267 139 R C -0.844 175.643 176.300 0.311 0.000 1.074 139 R CA 0.447 56.642 56.100 0.159 0.000 0.718 139 R CB -2.064 28.250 30.300 0.023 0.000 1.157 139 R HN 0.272 nan 8.270 nan 0.000 0.440 140 I N 0.986 121.754 120.570 0.329 0.000 2.498 140 I HA 0.373 4.544 4.170 0.001 0.000 0.290 140 I C 0.178 176.513 176.117 0.364 0.000 1.032 140 I CA -0.871 60.630 61.300 0.335 0.000 1.073 140 I CB 1.848 39.998 38.000 0.251 0.000 1.251 140 I HN -0.028 nan 8.210 nan 0.000 0.426 141 L N 4.884 126.273 121.223 0.276 0.000 2.317 141 L HA 0.383 4.724 4.340 0.001 0.000 0.281 141 L C 1.200 178.190 176.870 0.201 0.000 1.024 141 L CA -0.690 54.273 54.840 0.206 0.000 0.810 141 L CB 1.469 43.493 42.059 -0.058 0.000 1.240 141 L HN 0.685 nan 8.230 nan 0.000 0.427 142 H N 4.209 123.341 119.070 0.104 0.000 2.299 142 H HA -0.036 4.520 4.556 0.001 0.000 0.302 142 H C 0.841 176.132 175.328 -0.061 0.000 1.078 142 H CA 1.914 57.923 56.048 -0.066 0.000 1.323 142 H CB 0.516 30.149 29.762 -0.214 0.000 1.381 142 H HN 0.637 nan 8.280 nan 0.000 0.498 143 R N -0.744 119.868 120.500 0.187 0.000 3.884 143 R HA -0.197 4.143 4.340 0.001 0.000 0.464 143 R C -0.364 176.029 176.300 0.155 0.000 0.963 143 R CA 1.292 57.468 56.100 0.127 0.000 1.408 143 R CB -1.728 28.605 30.300 0.055 0.000 2.054 143 R HN 0.355 nan 8.270 nan 0.000 0.522 144 D N 0.438 121.019 120.400 0.301 0.000 2.952 144 D HA 0.276 4.917 4.640 0.001 0.000 0.373 144 D C -0.683 175.649 176.300 0.053 0.000 1.360 144 D CA -0.208 53.897 54.000 0.174 0.000 0.788 144 D CB 0.371 41.223 40.800 0.088 0.000 1.192 144 D HN 0.096 nan 8.370 nan 0.000 0.462 145 L N 1.914 123.072 121.223 -0.107 0.000 2.360 145 L HA 0.378 4.718 4.340 0.001 0.000 0.276 145 L C 0.374 177.023 176.870 -0.367 0.000 1.121 145 L CA 0.214 54.829 54.840 -0.375 0.000 0.845 145 L CB 0.453 42.309 42.059 -0.338 0.000 1.143 145 L HN 0.103 nan 8.230 nan 0.000 0.452 146 K N 2.158 122.254 120.400 -0.507 0.000 2.587 146 K HA 0.402 4.723 4.320 0.001 0.000 0.276 146 K C -2.854 173.445 176.600 -0.501 0.000 0.956 146 K CA -1.526 54.256 56.287 -0.842 0.000 0.857 146 K CB 1.523 33.481 32.500 -0.903 0.000 1.431 146 K HN -0.088 nan 8.250 nan 0.000 0.420 147 P HA -0.314 nan 4.420 nan 0.000 0.216 147 P C 1.193 178.370 177.300 -0.205 0.000 1.153 147 P CA 1.828 64.790 63.100 -0.230 0.000 0.858 147 P CB 0.068 31.697 31.700 -0.117 0.000 0.789 148 Q N -1.041 118.646 119.800 -0.188 0.000 2.226 148 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 148 Q C 1.090 176.984 176.000 -0.177 0.000 0.975 148 Q CA 1.360 57.068 55.803 -0.159 0.000 0.866 148 Q CB -0.837 27.824 28.738 -0.128 0.000 0.915 148 Q HN 0.206 nan 8.270 nan 0.000 0.440 149 N N 0.311 118.886 118.700 -0.210 0.000 2.322 149 N HA 0.192 4.932 4.740 0.001 0.000 0.194 149 N C -0.633 174.735 175.510 -0.236 0.000 1.126 149 N CA 0.284 53.213 53.050 -0.202 0.000 0.845 149 N CB 0.528 38.909 38.487 -0.176 0.000 0.976 149 N HN 0.272 nan 8.380 nan 0.000 0.475 150 L N 1.764 122.840 121.223 -0.245 0.000 2.283 150 L HA 0.404 4.744 4.340 0.001 0.000 0.281 150 L C -0.183 176.545 176.870 -0.236 0.000 1.033 150 L CA -0.415 54.277 54.840 -0.248 0.000 0.848 150 L CB 0.999 42.899 42.059 -0.265 0.000 1.226 150 L HN -0.198 nan 8.230 nan 0.000 0.429 151 L N 4.574 125.667 121.223 -0.216 0.000 2.371 151 L HA 0.491 4.831 4.340 0.001 0.000 0.272 151 L C -0.319 176.423 176.870 -0.214 0.000 1.124 151 L CA -0.337 54.372 54.840 -0.217 0.000 0.816 151 L CB 1.306 43.233 42.059 -0.221 0.000 1.129 151 L HN 0.477 nan 8.230 nan 0.000 0.448 152 I N 2.295 122.738 120.570 -0.211 0.000 2.499 152 I HA 0.255 4.425 4.170 0.001 0.000 0.288 152 I C -0.163 175.875 176.117 -0.133 0.000 1.048 152 I CA -0.663 60.533 61.300 -0.174 0.000 1.062 152 I CB 1.745 39.618 38.000 -0.213 0.000 1.238 152 I HN 0.641 nan 8.210 nan 0.000 0.426 153 N N 3.050 121.698 118.700 -0.088 0.000 2.443 153 N HA 0.191 4.932 4.740 0.001 0.000 0.294 153 N C 0.517 176.022 175.510 -0.008 0.000 1.289 153 N CA -0.707 52.303 53.050 -0.067 0.000 0.966 153 N CB 0.167 38.633 38.487 -0.035 0.000 1.122 153 N HN 0.424 nan 8.380 nan 0.000 0.569 154 S N -1.342 114.375 115.700 0.028 0.000 2.607 154 S HA 0.016 4.487 4.470 0.001 0.000 0.224 154 S C -0.326 174.303 174.600 0.047 0.000 0.969 154 S CA 0.243 58.474 58.200 0.052 0.000 0.927 154 S CB -0.326 62.922 63.200 0.081 0.000 0.772 154 S HN 0.557 nan 8.310 nan 0.000 0.533 155 D N 0.048 120.474 120.400 0.043 0.000 2.469 155 D HA 0.249 4.889 4.640 0.001 0.000 0.213 155 D C 1.271 177.606 176.300 0.058 0.000 1.135 155 D CA 0.414 54.440 54.000 0.043 0.000 0.834 155 D CB 0.424 41.245 40.800 0.035 0.000 1.009 155 D HN 0.379 nan 8.370 nan 0.000 0.507 156 G N 1.213 110.061 108.800 0.080 0.000 2.136 156 G HA2 -0.186 3.775 3.960 0.001 0.000 0.242 156 G HA3 -0.186 3.775 3.960 0.001 0.000 0.242 156 G C 0.454 175.462 174.900 0.180 0.000 0.989 156 G CA 0.051 45.246 45.100 0.159 0.000 0.682 156 G HN 0.598 nan 8.290 nan 0.000 0.522 157 A N 0.648 123.517 122.820 0.083 0.000 2.354 157 A HA 0.668 4.988 4.320 0.001 0.000 0.281 157 A C 0.481 178.067 177.584 0.003 0.000 1.174 157 A CA -0.336 51.736 52.037 0.057 0.000 0.828 157 A CB 0.745 19.760 19.000 0.025 0.000 1.099 157 A HN 1.179 nan 8.150 nan 0.000 0.516 158 L N 2.884 124.107 121.223 0.001 0.000 2.292 158 L HA 0.533 4.874 4.340 0.001 0.000 0.284 158 L C -0.367 176.462 176.870 -0.068 0.000 1.065 158 L CA 0.394 55.169 54.840 -0.108 0.000 0.806 158 L CB 0.697 42.683 42.059 -0.122 0.000 1.175 158 L HN 0.764 nan 8.230 nan 0.000 0.431 159 K N 5.736 126.078 120.400 -0.096 0.000 2.464 159 K HA 0.528 4.848 4.320 0.001 0.000 0.253 159 K C -1.024 175.532 176.600 -0.074 0.000 0.933 159 K CA -0.829 55.425 56.287 -0.054 0.000 0.801 159 K CB 2.504 34.982 32.500 -0.035 0.000 1.271 159 K HN 0.527 nan 8.250 nan 0.000 0.430 160 L N 1.918 123.131 121.223 -0.015 0.000 2.397 160 L HA 0.582 4.923 4.340 0.001 0.000 0.271 160 L C 0.212 177.144 176.870 0.103 0.000 1.148 160 L CA -0.236 54.592 54.840 -0.021 0.000 0.825 160 L CB 0.734 42.830 42.059 0.062 0.000 1.117 160 L HN 0.767 nan 8.230 nan 0.000 0.456 161 A N 1.427 124.247 122.820 -0.001 0.000 2.583 161 A HA 0.563 4.884 4.320 0.001 0.000 0.289 161 A C -0.798 176.771 177.584 -0.025 0.000 1.151 161 A CA -0.385 51.666 52.037 0.023 0.000 0.695 161 A CB 1.383 20.287 19.000 -0.161 0.000 1.290 161 A HN 0.739 nan 8.150 nan 0.000 0.419 162 D N -1.337 119.052 120.400 -0.018 0.000 3.437 162 D HA -0.150 4.490 4.640 0.001 0.000 0.243 162 D C -0.709 175.433 176.300 -0.264 0.000 1.104 162 D CA 0.732 54.700 54.000 -0.054 0.000 1.009 162 D CB -1.406 39.355 40.800 -0.065 0.000 0.937 162 D HN 0.474 nan 8.370 nan 0.000 0.417 163 F N 0.170 120.042 119.950 -0.130 0.000 2.701 163 F HA 0.328 4.855 4.527 0.001 0.000 0.295 163 F C 2.272 177.980 175.800 -0.154 0.000 1.165 163 F CA 0.252 58.111 58.000 -0.236 0.000 1.399 163 F CB 0.422 39.352 39.000 -0.117 0.000 0.996 163 F HN 0.368 nan 8.300 nan 0.000 0.513 164 G N -0.095 108.681 108.800 -0.039 0.000 2.448 164 G HA2 -0.157 3.803 3.960 0.001 0.000 0.219 164 G HA3 -0.157 3.803 3.960 0.001 0.000 0.219 164 G C 1.333 176.217 174.900 -0.026 0.000 1.127 164 G CA 0.610 45.703 45.100 -0.011 0.000 0.766 164 G HN 0.430 nan 8.290 nan 0.000 0.552 165 L N 0.345 121.522 121.223 -0.077 0.000 2.906 165 L HA 0.435 4.776 4.340 0.001 0.000 0.255 165 L C 1.386 178.227 176.870 -0.047 0.000 1.166 165 L CA -0.568 54.245 54.840 -0.045 0.000 0.977 165 L CB 0.465 42.505 42.059 -0.031 0.000 1.313 165 L HN 0.163 nan 8.230 nan 0.000 0.549 166 A N 1.169 123.949 122.820 -0.067 0.000 2.483 166 A HA 0.283 4.603 4.320 0.001 0.000 0.238 166 A C 0.282 177.918 177.584 0.087 0.000 1.070 166 A CA 0.224 52.269 52.037 0.014 0.000 0.770 166 A CB 0.167 19.258 19.000 0.151 0.000 1.008 166 A HN 0.380 nan 8.150 nan 0.000 0.497 167 R N 1.642 122.222 120.500 0.133 0.000 2.435 167 R HA 0.539 4.880 4.340 0.001 0.000 0.308 167 R C -0.431 176.039 176.300 0.284 0.000 0.975 167 R CA -0.195 56.013 56.100 0.180 0.000 0.867 167 R CB 1.139 31.543 30.300 0.172 0.000 1.171 167 R HN 0.918 nan 8.270 nan 0.000 0.470 168 A N 4.392 127.348 122.820 0.227 0.000 2.363 168 A HA 0.260 4.581 4.320 0.001 0.000 0.270 168 A C -0.603 177.120 177.584 0.231 0.000 1.121 168 A CA -0.473 51.706 52.037 0.236 0.000 0.800 168 A CB 0.220 19.302 19.000 0.138 0.000 1.052 168 A HN 0.740 nan 8.150 nan 0.000 0.493 169 F N 2.544 122.494 119.950 -0.001 0.000 2.578 169 F HA 0.409 4.937 4.527 0.001 0.000 0.381 169 F C 1.399 177.081 175.800 -0.197 0.000 1.069 169 F CA 1.395 59.176 58.000 -0.364 0.000 1.231 169 F CB 0.297 38.940 39.000 -0.596 0.000 1.086 169 F HN 1.138 nan 8.300 nan 0.000 0.564 170 G N 5.461 113.826 108.800 -0.726 0.000 2.217 170 G HA2 -0.216 3.744 3.960 0.001 0.000 0.246 170 G HA3 -0.216 3.744 3.960 0.001 0.000 0.246 170 G C -0.124 174.634 174.900 -0.236 0.000 0.990 170 G CA 0.022 44.798 45.100 -0.539 0.000 0.627 170 G HN 0.570 nan 8.290 nan 0.000 0.522 171 I N 2.194 122.687 120.570 -0.127 0.000 2.336 171 I HA 0.366 4.536 4.170 0.001 0.000 0.292 171 I C -1.891 174.211 176.117 -0.026 0.000 0.991 171 I CA -2.679 58.591 61.300 -0.049 0.000 1.227 171 I CB 0.654 38.653 38.000 -0.002 0.000 1.366 171 I HN -0.124 nan 8.210 nan 0.000 0.466 172 P HA 0.147 nan 4.420 nan 0.000 0.271 172 P C -0.248 177.060 177.300 0.013 0.000 1.216 172 P CA -0.304 62.791 63.100 -0.008 0.000 0.776 172 P CB 0.622 32.314 31.700 -0.014 0.000 0.881 173 V N 2.317 122.246 119.914 0.025 0.000 2.637 173 V HA 0.429 4.550 4.120 0.001 0.000 0.296 173 V C 1.220 177.326 176.094 0.021 0.000 1.046 173 V CA 0.252 62.571 62.300 0.031 0.000 1.066 173 V CB 0.056 31.903 31.823 0.040 0.000 0.968 173 V HN 0.748 nan 8.190 nan 0.000 0.483 179 E N 0.730 120.976 120.200 0.077 0.000 2.212 179 E HA 0.908 5.259 4.350 0.001 0.000 0.268 179 E C 0.376 176.988 176.600 0.020 0.000 0.902 179 E CA -0.458 55.974 56.400 0.053 0.000 0.779 179 E CB 1.369 31.116 29.700 0.079 0.000 1.172 179 E HN 2.282 nan 8.360 nan 0.000 0.409 180 V N 1.519 121.430 119.914 -0.006 0.000 2.397 180 V HA 0.527 4.647 4.120 0.001 0.000 0.262 180 V C 0.631 176.704 176.094 -0.035 0.000 1.047 180 V CA 0.388 62.678 62.300 -0.017 0.000 1.003 180 V CB -0.340 31.469 31.823 -0.024 0.000 1.037 180 V HN 1.126 nan 8.190 nan 0.000 0.480 181 V N 1.908 121.805 119.914 -0.028 0.000 2.960 181 V HA 0.797 4.917 4.120 0.001 0.000 0.315 181 V C 0.303 176.356 176.094 -0.068 0.000 1.087 181 V CA -0.567 61.706 62.300 -0.046 0.000 0.982 181 V CB 1.417 33.230 31.823 -0.018 0.000 1.039 181 V HN 0.830 nan 8.190 nan 0.000 0.437 182 T N 1.801 116.278 114.554 -0.128 0.000 2.928 182 T HA 0.313 4.663 4.350 0.001 0.000 0.305 182 T C 0.557 175.239 174.700 -0.029 0.000 1.035 182 T CA 0.213 62.177 62.100 -0.227 0.000 1.145 182 T CB -0.136 68.444 68.868 -0.480 0.000 0.963 182 T HN 0.660 nan 8.240 nan 0.000 0.545 183 L N 4.386 125.625 121.223 0.027 0.000 2.700 183 L HA 0.217 4.557 4.340 0.001 0.000 0.234 183 L C 1.161 178.218 176.870 0.313 0.000 1.156 183 L CA -0.428 54.511 54.840 0.165 0.000 0.946 183 L CB -0.013 42.126 42.059 0.134 0.000 1.216 183 L HN 0.708 nan 8.230 nan 0.000 0.493 184 W N -0.520 120.812 121.300 0.053 0.000 2.468 184 W HA -0.112 4.548 4.660 0.001 0.000 0.262 184 W C 1.309 177.634 176.519 -0.323 0.000 1.241 184 W CA 0.500 57.749 57.345 -0.161 0.000 1.232 184 W CB -0.643 28.610 29.460 -0.345 0.000 1.124 184 W HN 0.241 nan 8.180 nan 0.000 0.597 185 Y N -1.326 119.224 120.300 0.416 0.000 2.557 185 Y HA 0.293 4.843 4.550 0.001 0.000 0.247 185 Y C 1.054 177.223 175.900 0.448 0.000 1.164 185 Y CA -0.724 57.609 58.100 0.389 0.000 1.218 185 Y CB -0.172 38.427 38.460 0.231 0.000 1.210 185 Y HN -0.380 nan 8.280 nan 0.000 0.529 186 R N 1.812 122.562 120.500 0.417 0.000 2.308 186 R HA 0.605 4.945 4.340 0.001 0.000 0.305 186 R C 0.153 176.408 176.300 -0.076 0.000 1.053 186 R CA -0.334 55.894 56.100 0.212 0.000 0.957 186 R CB 0.551 30.926 30.300 0.126 0.000 1.022 186 R HN 0.226 nan 8.270 nan 0.000 0.461 187 A N 6.496 129.140 122.820 -0.293 0.000 2.540 187 A HA 0.137 4.458 4.320 0.001 0.000 0.239 187 A C -1.526 175.658 177.584 -0.666 0.000 1.061 187 A CA -1.106 50.400 52.037 -0.885 0.000 0.758 187 A CB 0.087 18.864 19.000 -0.370 0.000 0.991 187 A HN 0.731 nan 8.150 nan 0.000 0.502 188 P HA -0.204 nan 4.420 nan 0.000 0.216 188 P C 0.700 177.930 177.300 -0.117 0.000 1.150 188 P CA 1.659 64.526 63.100 -0.389 0.000 0.837 188 P CB -0.059 31.477 31.700 -0.273 0.000 0.786 189 D N 0.085 120.461 120.400 -0.039 0.000 2.178 189 D HA -0.098 4.542 4.640 0.001 0.000 0.202 189 D C 1.886 178.208 176.300 0.037 0.000 0.974 189 D CA 0.851 54.920 54.000 0.114 0.000 0.841 189 D CB -1.283 39.646 40.800 0.215 0.000 0.953 189 D HN 0.069 nan 8.370 nan 0.000 0.478 190 V N 0.953 120.850 119.914 -0.028 0.000 2.358 190 V HA -0.167 3.953 4.120 0.001 0.000 0.246 190 V C 2.792 178.888 176.094 0.003 0.000 1.047 190 V CA 1.048 63.344 62.300 -0.007 0.000 1.035 190 V CB -0.569 31.245 31.823 -0.015 0.000 0.658 190 V HN 0.155 nan 8.190 nan 0.000 0.452 191 L N -0.940 120.266 121.223 -0.028 0.000 2.265 191 L HA -0.102 4.238 4.340 0.001 0.000 0.215 191 L C 2.132 179.031 176.870 0.047 0.000 1.117 191 L CA 1.325 56.162 54.840 -0.004 0.000 0.782 191 L CB -0.330 41.696 42.059 -0.055 0.000 0.914 191 L HN 0.323 nan 8.230 nan 0.000 0.441 192 M N -0.920 118.717 119.600 0.062 0.000 2.505 192 M HA 0.181 4.661 4.480 0.001 0.000 0.230 192 M C 1.203 177.563 176.300 0.101 0.000 1.153 192 M CA 0.556 55.930 55.300 0.123 0.000 0.997 192 M CB 0.407 33.093 32.600 0.143 0.000 1.606 192 M HN 0.366 nan 8.290 nan 0.000 0.481 193 G N 0.319 109.162 108.800 0.072 0.000 2.175 193 G HA2 -0.225 3.735 3.960 0.001 0.000 0.244 193 G HA3 -0.225 3.735 3.960 0.001 0.000 0.244 193 G C 0.254 175.186 174.900 0.053 0.000 0.982 193 G CA 0.326 45.462 45.100 0.061 0.000 0.641 193 G HN 0.480 nan 8.290 nan 0.000 0.527 194 S N -0.414 115.319 115.700 0.055 0.000 2.549 194 S HA 0.512 4.983 4.470 0.001 0.000 0.286 194 S C 1.124 175.754 174.600 0.051 0.000 1.314 194 S CA 0.902 59.136 58.200 0.057 0.000 1.062 194 S CB 0.985 64.227 63.200 0.070 0.000 0.865 194 S HN 0.359 nan 8.310 nan 0.000 0.498 195 K N 2.087 122.519 120.400 0.054 0.000 2.438 195 K HA 0.275 4.596 4.320 0.001 0.000 0.206 195 K C 0.254 176.896 176.600 0.071 0.000 1.081 195 K CA -0.102 56.218 56.287 0.055 0.000 1.053 195 K CB 0.395 32.923 32.500 0.046 0.000 0.908 195 K HN 0.527 nan 8.250 nan 0.000 0.556 196 K N 0.469 120.918 120.400 0.081 0.000 2.355 196 K HA -0.014 4.307 4.320 0.001 0.000 0.270 196 K C -0.826 175.865 176.600 0.152 0.000 1.003 196 K CA -0.256 56.100 56.287 0.116 0.000 0.957 196 K CB 0.293 32.858 32.500 0.109 0.000 0.939 196 K HN -0.006 nan 8.250 nan 0.000 0.482 197 Y N 2.171 122.520 120.300 0.083 0.000 2.436 197 Y HA 0.099 4.649 4.550 0.001 0.000 0.336 197 Y C -0.502 175.456 175.900 0.096 0.000 1.049 197 Y CA 0.661 58.830 58.100 0.116 0.000 1.294 197 Y CB 0.719 39.308 38.460 0.214 0.000 1.179 197 Y HN 0.435 nan 8.280 nan 0.000 0.520 198 S N 3.598 119.156 115.700 -0.236 0.000 2.614 198 S HA 0.156 4.626 4.470 0.001 0.000 0.275 198 S C 0.581 174.968 174.600 -0.355 0.000 1.161 198 S CA -0.167 57.932 58.200 -0.167 0.000 0.969 198 S CB 0.915 64.089 63.200 -0.043 0.000 1.059 198 S HN 0.876 nan 8.310 nan 0.000 0.482 199 T N 1.268 115.601 114.554 -0.368 0.000 2.929 199 T HA -0.106 4.244 4.350 0.001 0.000 0.271 199 T C 2.077 176.647 174.700 -0.217 0.000 1.085 199 T CA 1.615 63.367 62.100 -0.580 0.000 1.125 199 T CB -0.600 67.850 68.868 -0.697 0.000 0.874 199 T HN 0.752 nan 8.240 nan 0.000 0.494 200 S N 2.305 117.952 115.700 -0.089 0.000 2.400 200 S HA -0.152 4.319 4.470 0.001 0.000 0.232 200 S C 2.227 176.876 174.600 0.083 0.000 1.025 200 S CA 1.169 59.381 58.200 0.020 0.000 0.993 200 S CB -1.185 62.020 63.200 0.009 0.000 0.808 200 S HN 0.764 nan 8.310 nan 0.000 0.478 201 V N 0.140 120.077 119.914 0.039 0.000 2.469 201 V HA -0.138 3.982 4.120 0.001 0.000 0.251 201 V C 1.961 178.163 176.094 0.180 0.000 1.064 201 V CA 2.255 64.608 62.300 0.088 0.000 1.066 201 V CB -0.970 30.866 31.823 0.021 0.000 0.667 201 V HN 0.284 nan 8.190 nan 0.000 0.461 202 D N 0.509 121.015 120.400 0.177 0.000 2.162 202 D HA 0.018 4.659 4.640 0.001 0.000 0.203 202 D C 2.198 178.606 176.300 0.180 0.000 0.967 202 D CA 1.298 55.418 54.000 0.199 0.000 0.840 202 D CB -0.034 40.932 40.800 0.277 0.000 0.972 202 D HN 0.448 nan 8.370 nan 0.000 0.482 203 I N 0.486 121.173 120.570 0.195 0.000 2.394 203 I HA -0.202 3.968 4.170 0.001 0.000 0.251 203 I C 2.363 178.576 176.117 0.159 0.000 1.136 203 I CA 0.614 62.000 61.300 0.144 0.000 1.425 203 I CB -1.206 36.871 38.000 0.129 0.000 1.079 203 I HN 0.269 nan 8.210 nan 0.000 0.425 204 W N 2.427 123.769 121.300 0.070 0.000 2.354 204 W HA -0.230 4.431 4.660 0.000 0.000 0.315 204 W C 2.497 179.099 176.519 0.138 0.000 1.206 204 W CA 1.937 59.339 57.345 0.094 0.000 1.290 204 W CB -0.284 29.231 29.460 0.092 0.000 1.152 204 W HN 0.113 nan 8.180 nan 0.000 0.489 205 S N 1.303 117.194 115.700 0.318 0.000 2.370 205 S HA -0.222 4.248 4.470 0.001 0.000 0.226 205 S C 1.815 176.486 174.600 0.119 0.000 1.033 205 S CA 1.802 60.168 58.200 0.276 0.000 1.011 205 S CB -0.625 62.716 63.200 0.236 0.000 0.852 205 S HN 0.284 nan 8.310 nan 0.000 0.457 206 I N 1.539 122.137 120.570 0.048 0.000 2.226 206 I HA -0.154 4.017 4.170 0.001 0.000 0.245 206 I C 2.758 178.879 176.117 0.007 0.000 1.100 206 I CA 1.193 62.495 61.300 0.003 0.000 1.374 206 I CB -1.055 36.933 38.000 -0.021 0.000 1.057 206 I HN 0.381 nan 8.210 nan 0.000 0.413 207 G N 0.376 109.139 108.800 -0.061 0.000 2.459 207 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 207 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 207 G C 1.721 176.516 174.900 -0.175 0.000 1.183 207 G CA 1.109 46.130 45.100 -0.132 0.000 0.776 207 G HN 0.420 nan 8.290 nan 0.000 0.552 208 C N 0.345 119.515 119.300 -0.216 0.000 2.413 208 C HA -0.009 4.452 4.460 0.001 0.000 0.276 208 C C 2.858 177.857 174.990 0.014 0.000 1.248 208 C CA 0.628 59.556 59.018 -0.150 0.000 1.742 208 C CB -1.066 26.669 27.740 -0.008 0.000 2.017 208 C HN 0.474 nan 8.230 nan 0.000 0.481 209 I N -0.201 120.442 120.570 0.122 0.000 2.202 209 I HA -0.164 4.006 4.170 0.001 0.000 0.242 209 I C 2.473 178.651 176.117 0.102 0.000 1.091 209 I CA 1.280 62.652 61.300 0.120 0.000 1.368 209 I CB -0.583 37.445 38.000 0.047 0.000 1.058 209 I HN 0.203 nan 8.210 nan 0.000 0.410 210 F N 2.266 122.150 119.950 -0.110 0.000 2.065 210 F HA -0.298 4.229 4.527 0.001 0.000 0.298 210 F C 2.494 178.139 175.800 -0.259 0.000 1.112 210 F CA 1.521 59.422 58.000 -0.166 0.000 1.212 210 F CB -0.936 37.934 39.000 -0.217 0.000 0.975 210 F HN 0.060 nan 8.300 nan 0.000 0.476 211 A N -0.402 122.258 122.820 -0.266 0.000 1.933 211 A HA -0.231 4.089 4.320 0.001 0.000 0.218 211 A C 2.251 179.667 177.584 -0.279 0.000 1.175 211 A CA 1.691 53.476 52.037 -0.421 0.000 0.628 211 A CB -0.957 17.792 19.000 -0.419 0.000 0.814 211 A HN 0.551 nan 8.150 nan 0.000 0.444 212 E N -0.676 119.435 120.200 -0.148 0.000 2.106 212 E HA -0.129 4.222 4.350 0.001 0.000 0.192 212 E C 1.989 178.562 176.600 -0.045 0.000 0.984 212 E CA 1.150 57.506 56.400 -0.074 0.000 0.806 212 E CB -0.174 29.548 29.700 0.037 0.000 0.750 212 E HN 0.645 nan 8.360 nan 0.000 0.458 213 M N -0.019 119.575 119.600 -0.010 0.000 2.394 213 M HA -0.077 4.403 4.480 0.001 0.000 0.264 213 M C 1.917 178.195 176.300 -0.035 0.000 1.073 213 M CA 0.902 56.223 55.300 0.035 0.000 1.111 213 M CB 0.023 32.706 32.600 0.137 0.000 1.401 213 M HN 0.209 nan 8.290 nan 0.000 0.448 214 I N -0.477 119.985 120.570 -0.180 0.000 2.277 214 I HA -0.197 3.973 4.170 0.001 0.000 0.243 214 I C 2.592 178.603 176.117 -0.177 0.000 1.094 214 I CA 1.664 62.787 61.300 -0.296 0.000 1.393 214 I CB -0.419 37.150 38.000 -0.720 0.000 1.078 214 I HN 0.342 nan 8.210 nan 0.000 0.417 215 T N -2.597 111.854 114.554 -0.172 0.000 3.051 215 T HA 0.272 4.622 4.350 0.001 0.000 0.255 215 T C 1.673 176.330 174.700 -0.072 0.000 1.085 215 T CA 0.605 62.634 62.100 -0.119 0.000 1.109 215 T CB 0.570 69.351 68.868 -0.145 0.000 0.921 215 T HN 0.508 nan 8.240 nan 0.000 0.488 216 G N 0.779 109.545 108.800 -0.057 0.000 2.199 216 G HA2 0.019 3.980 3.960 0.001 0.000 0.254 216 G HA3 0.019 3.980 3.960 0.001 0.000 0.254 216 G C 0.194 175.081 174.900 -0.022 0.000 0.982 216 G CA 0.488 45.575 45.100 -0.021 0.000 0.632 216 G HN 1.099 nan 8.290 nan 0.000 0.529 217 K N 0.457 120.822 120.400 -0.058 0.000 2.259 217 K HA 0.862 5.183 4.320 0.001 0.000 0.249 217 K C -2.799 173.732 176.600 -0.115 0.000 0.942 217 K CA -1.456 54.787 56.287 -0.072 0.000 0.816 217 K CB 1.132 33.574 32.500 -0.098 0.000 1.155 217 K HN 0.120 nan 8.250 nan 0.000 0.428 218 P HA 0.076 nan 4.420 nan 0.000 0.267 218 P C 0.622 177.691 177.300 -0.385 0.000 1.205 218 P CA -0.538 62.438 63.100 -0.207 0.000 0.765 218 P CB 0.791 32.352 31.700 -0.232 0.000 0.828 219 L N 3.954 124.887 121.223 -0.483 0.000 2.017 219 L HA 0.020 4.360 4.340 0.001 0.000 0.208 219 L C 0.548 176.899 176.870 -0.865 0.000 1.073 219 L CA 2.001 56.391 54.840 -0.750 0.000 0.745 219 L CB -0.619 40.838 42.059 -1.002 0.000 0.894 219 L HN 0.224 nan 8.230 nan 0.000 0.432 220 F N 0.838 120.573 119.950 -0.359 0.000 2.471 220 F HA 0.409 4.936 4.527 0.000 0.000 0.318 220 F C -2.126 173.238 175.800 -0.727 0.000 1.308 220 F CA -2.762 55.014 58.000 -0.374 0.000 1.162 220 F CB -0.116 38.786 39.000 -0.163 0.000 1.383 220 F HN 0.035 nan 8.300 nan 0.000 0.552 221 P HA 0.173 nan 4.420 nan 0.000 0.225 221 P C 0.639 177.512 177.300 -0.711 0.000 1.830 221 P CA 0.094 62.186 63.100 -1.680 0.000 1.051 221 P CB 0.501 31.231 31.700 -1.617 0.000 1.929 222 G N 1.469 110.056 108.800 -0.354 0.000 2.380 222 G HA2 0.165 4.125 3.960 0.001 0.000 0.242 222 G HA3 0.165 4.125 3.960 0.001 0.000 0.242 222 G C 1.326 176.340 174.900 0.190 0.000 1.298 222 G CA -0.409 44.694 45.100 0.006 0.000 0.878 222 G HN 0.280 nan 8.290 nan 0.000 0.542 223 V N 0.796 120.781 119.914 0.118 0.000 2.490 223 V HA 0.092 4.212 4.120 0.001 0.000 0.250 223 V C 1.266 177.449 176.094 0.149 0.000 1.061 223 V CA 1.810 64.194 62.300 0.140 0.000 1.064 223 V CB -1.521 30.350 31.823 0.081 0.000 0.670 223 V HN 0.946 nan 8.190 nan 0.000 0.461 224 T N -4.271 110.363 114.554 0.132 0.000 2.838 224 T HA 0.457 4.808 4.350 0.001 0.000 0.292 224 T C 0.133 174.903 174.700 0.118 0.000 1.113 224 T CA 0.009 62.173 62.100 0.106 0.000 1.008 224 T CB 1.774 70.685 68.868 0.071 0.000 1.259 224 T HN 0.058 nan 8.240 nan 0.000 0.520 225 D N 0.405 120.858 120.400 0.089 0.000 2.178 225 D HA -0.021 4.620 4.640 0.001 0.000 0.201 225 D C 1.317 177.663 176.300 0.076 0.000 0.980 225 D CA 1.313 55.363 54.000 0.083 0.000 0.842 225 D CB -0.284 40.551 40.800 0.058 0.000 0.948 225 D HN 0.689 nan 8.370 nan 0.000 0.472 226 D N -0.109 120.331 120.400 0.068 0.000 2.144 226 D HA -0.127 4.513 4.640 0.001 0.000 0.200 226 D C 1.443 177.789 176.300 0.076 0.000 0.978 226 D CA 0.887 54.927 54.000 0.066 0.000 0.833 226 D CB 0.009 40.838 40.800 0.048 0.000 0.961 226 D HN 0.077 nan 8.370 nan 0.000 0.470 227 D N -0.341 120.102 120.400 0.072 0.000 2.312 227 D HA -0.138 4.502 4.640 0.001 0.000 0.211 227 D C 1.812 178.129 176.300 0.028 0.000 0.964 227 D CA 0.516 54.554 54.000 0.064 0.000 0.877 227 D CB 0.090 40.927 40.800 0.062 0.000 0.924 227 D HN -0.065 nan 8.370 nan 0.000 0.515 228 Q N 0.125 119.944 119.800 0.032 0.000 2.029 228 Q HA -0.160 4.180 4.340 0.001 0.000 0.209 228 Q C 2.130 178.013 176.000 -0.195 0.000 0.999 228 Q CA 1.638 57.429 55.803 -0.020 0.000 0.857 228 Q CB -0.517 28.249 28.738 0.048 0.000 0.926 228 Q HN 0.397 nan 8.270 nan 0.000 0.415 229 L N -0.075 120.991 121.223 -0.261 0.000 2.017 229 L HA -0.134 4.207 4.340 0.001 0.000 0.208 229 L C -0.682 175.688 176.870 -0.833 0.000 1.073 229 L CA 1.367 55.763 54.840 -0.740 0.000 0.745 229 L CB -1.410 40.247 42.059 -0.669 0.000 0.894 229 L HN 0.245 nan 8.230 nan 0.000 0.432 230 P HA -0.201 nan 4.420 nan 0.000 0.218 230 P C 1.323 178.592 177.300 -0.051 0.000 1.148 230 P CA 1.231 64.398 63.100 0.112 0.000 0.822 230 P CB 0.093 31.942 31.700 0.250 0.000 0.784 231 K N 0.034 120.356 120.400 -0.131 0.000 2.025 231 K HA -0.069 4.252 4.320 0.001 0.000 0.207 231 K C 1.931 178.436 176.600 -0.158 0.000 1.049 231 K CA 1.256 57.469 56.287 -0.123 0.000 0.933 231 K CB -1.060 31.394 32.500 -0.077 0.000 0.714 231 K HN 0.016 nan 8.250 nan 0.000 0.438 232 I N 0.131 120.471 120.570 -0.383 0.000 2.127 232 I HA -0.271 3.899 4.170 0.001 0.000 0.241 232 I C 1.784 177.828 176.117 -0.122 0.000 1.075 232 I CA 1.201 62.116 61.300 -0.642 0.000 1.334 232 I CB -0.405 37.151 38.000 -0.739 0.000 1.040 232 I HN 0.070 nan 8.210 nan 0.000 0.405 233 F N 1.358 121.266 119.950 -0.070 0.000 2.161 233 F HA -0.228 4.299 4.527 0.001 0.000 0.300 233 F C 3.006 178.704 175.800 -0.170 0.000 1.089 233 F CA 1.335 59.361 58.000 0.044 0.000 1.282 233 F CB -1.822 37.269 39.000 0.151 0.000 1.010 233 F HN 0.203 nan 8.300 nan 0.000 0.485 234 S N -0.347 115.092 115.700 -0.436 0.000 2.442 234 S HA -0.118 4.352 4.470 0.001 0.000 0.236 234 S C 1.855 176.223 174.600 -0.386 0.000 1.007 234 S CA 1.177 58.760 58.200 -1.028 0.000 0.965 234 S CB -0.744 61.938 63.200 -0.863 0.000 0.773 234 S HN 0.411 nan 8.310 nan 0.000 0.504 235 I N -0.074 120.431 120.570 -0.107 0.000 2.947 235 I HA 0.239 4.409 4.170 0.001 0.000 0.263 235 I C 1.769 177.875 176.117 -0.018 0.000 1.130 235 I CA 0.457 61.750 61.300 -0.011 0.000 1.448 235 I CB 0.106 38.206 38.000 0.166 0.000 1.222 235 I HN 0.191 nan 8.210 nan 0.000 0.453 236 L N 0.524 121.807 121.223 0.101 0.000 2.607 236 L HA 0.386 4.726 4.340 0.001 0.000 0.228 236 L C 0.648 177.630 176.870 0.187 0.000 1.123 236 L CA 0.003 54.870 54.840 0.045 0.000 0.890 236 L CB -0.416 41.664 42.059 0.035 0.000 1.103 236 L HN 0.394 nan 8.230 nan 0.000 0.468 237 G N 0.200 109.154 108.800 0.256 0.000 2.690 237 G HA2 -0.190 3.770 3.960 0.001 0.000 0.686 237 G HA3 -0.190 3.770 3.960 0.001 0.000 0.686 237 G C -0.322 174.772 174.900 0.323 0.000 1.277 237 G CA -0.877 44.399 45.100 0.293 0.000 0.799 237 G HN -0.062 nan 8.290 nan 0.000 0.613 238 T N 4.281 118.934 114.554 0.164 0.000 2.851 238 T HA 0.525 4.876 4.350 0.001 0.000 0.298 238 T C -1.391 173.139 174.700 -0.284 0.000 0.977 238 T CA -0.001 61.947 62.100 -0.254 0.000 1.126 238 T CB 1.206 70.012 68.868 -0.103 0.000 0.916 238 T HN 0.651 nan 8.240 nan 0.000 0.529 239 P HA 0.047 nan 4.420 nan 0.000 0.269 239 P C -0.447 176.749 177.300 -0.175 0.000 1.209 239 P CA -0.369 62.509 63.100 -0.369 0.000 0.776 239 P CB 0.567 31.889 31.700 -0.629 0.000 0.876 240 N N 2.938 121.618 118.700 -0.032 0.000 2.424 240 N HA 0.181 4.921 4.740 0.001 0.000 0.271 240 N C -1.901 173.581 175.510 -0.047 0.000 0.985 240 N CA -2.123 50.925 53.050 -0.002 0.000 0.921 240 N CB 1.536 40.051 38.487 0.047 0.000 1.149 240 N HN 0.061 nan 8.380 nan 0.000 0.492 241 P HA -0.114 nan 4.420 nan 0.000 0.221 241 P C 1.276 178.540 177.300 -0.059 0.000 1.145 241 P CA 1.384 64.394 63.100 -0.150 0.000 0.795 241 P CB 0.283 31.937 31.700 -0.077 0.000 0.775 242 R N 0.608 121.107 120.500 -0.003 0.000 2.090 242 R HA -0.106 4.235 4.340 0.001 0.000 0.228 242 R C 1.976 178.304 176.300 0.046 0.000 1.110 242 R CA 1.360 57.471 56.100 0.019 0.000 0.973 242 R CB -1.706 28.609 30.300 0.025 0.000 0.869 242 R HN 0.290 nan 8.270 nan 0.000 0.440 243 E N -1.250 118.993 120.200 0.071 0.000 2.028 243 E HA -0.104 4.247 4.350 0.001 0.000 0.190 243 E C 0.297 177.007 176.600 0.182 0.000 0.984 243 E CA 0.704 57.173 56.400 0.114 0.000 0.800 243 E CB -0.170 29.609 29.700 0.132 0.000 0.758 243 E HN 0.675 nan 8.360 nan 0.000 0.448 244 W N 3.899 125.166 121.300 -0.055 0.000 2.374 244 W HA 0.310 4.970 4.660 0.000 0.000 0.302 244 W C -2.202 174.238 176.519 -0.131 0.000 0.942 244 W CA -3.227 54.069 57.345 -0.081 0.000 1.666 244 W CB 0.827 30.231 29.460 -0.094 0.000 1.593 244 W HN -0.098 nan 8.180 nan 0.000 0.412 245 P HA -0.261 nan 4.420 nan 0.000 0.218 245 P C 0.857 177.958 177.300 -0.333 0.000 1.148 245 P CA 1.909 64.919 63.100 -0.150 0.000 0.822 245 P CB 0.381 32.057 31.700 -0.040 0.000 0.784 246 Q N -0.258 119.332 119.800 -0.351 0.000 2.561 246 Q HA -0.056 4.285 4.340 0.001 0.000 0.217 246 Q C 1.973 177.474 176.000 -0.832 0.000 0.980 246 Q CA 0.707 56.275 55.803 -0.391 0.000 0.927 246 Q CB -0.958 27.775 28.738 -0.009 0.000 0.980 246 Q HN 0.201 nan 8.270 nan 0.000 0.525 247 V N -0.442 118.558 119.914 -1.523 0.000 2.295 247 V HA -0.316 3.804 4.120 0.001 0.000 0.246 247 V C 1.975 177.402 176.094 -1.110 0.000 1.049 247 V CA 1.852 63.088 62.300 -1.773 0.000 1.024 247 V CB -0.802 29.620 31.823 -2.335 0.000 0.648 247 V HN 0.343 nan 8.190 nan 0.000 0.447 248 Q N 0.239 119.579 119.800 -0.766 0.000 2.234 248 Q HA -0.177 4.163 4.340 0.001 0.000 0.206 248 Q C 2.395 178.352 176.000 -0.071 0.000 0.980 248 Q CA 1.861 57.559 55.803 -0.176 0.000 0.869 248 Q CB -0.206 28.504 28.738 -0.047 0.000 0.912 248 Q HN 0.728 nan 8.270 nan 0.000 0.436 249 E N 0.149 120.249 120.200 -0.167 0.000 2.347 249 E HA -0.008 4.342 4.350 0.001 0.000 0.196 249 E C 0.466 177.038 176.600 -0.046 0.000 1.008 249 E CA 0.163 56.515 56.400 -0.081 0.000 0.852 249 E CB -0.161 29.491 29.700 -0.080 0.000 0.783 249 E HN 0.353 nan 8.360 nan 0.000 0.505 250 L N 1.264 122.439 121.223 -0.080 0.000 2.416 250 L HA 0.139 4.479 4.340 0.001 0.000 0.272 250 L C -1.415 175.504 176.870 0.081 0.000 1.161 250 L CA -1.559 53.277 54.840 -0.006 0.000 0.845 250 L CB 0.518 42.550 42.059 -0.046 0.000 1.119 250 L HN 0.011 nan 8.230 nan 0.000 0.464 251 P HA -0.238 nan 4.420 nan 0.000 0.214 251 P C 1.550 178.916 177.300 0.109 0.000 1.169 251 P CA 1.042 64.189 63.100 0.078 0.000 0.908 251 P CB 0.170 31.905 31.700 0.059 0.000 0.791 252 L N -1.533 119.778 121.223 0.146 0.000 2.201 252 L HA -0.072 4.269 4.340 0.001 0.000 0.212 252 L C 2.104 179.126 176.870 0.253 0.000 1.105 252 L CA 1.455 56.402 54.840 0.179 0.000 0.775 252 L CB -1.277 40.911 42.059 0.215 0.000 0.913 252 L HN 0.111 nan 8.230 nan 0.000 0.440 253 W N 0.428 121.791 121.300 0.105 0.000 2.402 253 W HA -0.215 4.446 4.660 0.000 0.000 0.286 253 W C 2.055 178.590 176.519 0.026 0.000 1.221 253 W CA 1.477 58.892 57.345 0.117 0.000 1.257 253 W CB 0.115 29.564 29.460 -0.019 0.000 1.120 253 W HN 0.208 nan 8.180 nan 0.000 0.551 254 K N 0.085 120.557 120.400 0.120 0.000 2.062 254 K HA -0.220 4.100 4.320 0.001 0.000 0.205 254 K C 1.874 178.436 176.600 -0.063 0.000 1.051 254 K CA 1.873 58.170 56.287 0.017 0.000 0.941 254 K CB -0.379 32.150 32.500 0.048 0.000 0.719 254 K HN 0.183 nan 8.250 nan 0.000 0.440 255 Q N 0.459 120.230 119.800 -0.049 0.000 2.280 255 Q HA 0.129 4.470 4.340 0.001 0.000 0.202 255 Q C 0.059 175.965 176.000 -0.156 0.000 0.903 255 Q CA 0.082 55.836 55.803 -0.082 0.000 0.948 255 Q CB 0.488 29.201 28.738 -0.042 0.000 1.058 255 Q HN -0.036 nan 8.270 nan 0.000 0.493 256 R N -0.360 119.989 120.500 -0.252 0.000 2.668 256 R HA 0.447 4.788 4.340 0.001 0.000 0.272 256 R C -1.410 174.498 176.300 -0.652 0.000 1.019 256 R CA -0.421 55.407 56.100 -0.453 0.000 0.894 256 R CB 2.158 32.125 30.300 -0.556 0.000 1.228 256 R HN 0.103 nan 8.270 nan 0.000 0.460 257 T N 3.342 117.499 114.554 -0.661 0.000 2.779 257 T HA 0.509 4.859 4.350 0.001 0.000 0.280 257 T C -1.060 173.268 174.700 -0.621 0.000 0.987 257 T CA -0.260 61.500 62.100 -0.568 0.000 0.966 257 T CB 0.414 69.076 68.868 -0.344 0.000 0.933 257 T HN 0.220 nan 8.240 nan 0.000 0.442 258 F N 1.633 121.419 119.950 -0.274 0.000 2.469 258 F HA 0.411 4.938 4.527 0.000 0.000 0.332 258 F C 0.841 176.567 175.800 -0.123 0.000 1.103 258 F CA -1.142 56.801 58.000 -0.096 0.000 0.979 258 F CB 1.416 40.448 39.000 0.053 0.000 1.137 258 F HN 0.402 nan 8.300 nan 0.000 0.463 259 Q N 2.021 121.863 119.800 0.069 0.000 2.286 259 Q HA 0.142 4.482 4.340 0.001 0.000 0.290 259 Q C -0.815 174.978 176.000 -0.346 0.000 1.049 259 Q CA -0.142 55.529 55.803 -0.221 0.000 0.923 259 Q CB 0.786 29.287 28.738 -0.394 0.000 1.183 259 Q HN 0.529 nan 8.270 nan 0.000 0.383 260 V N 6.440 126.157 119.914 -0.327 0.000 2.455 260 V HA 0.213 4.334 4.120 0.001 0.000 0.273 260 V C -0.248 175.665 176.094 -0.301 0.000 1.045 260 V CA 0.262 62.437 62.300 -0.208 0.000 0.976 260 V CB -0.257 31.506 31.823 -0.099 0.000 0.993 260 V HN 0.550 nan 8.190 nan 0.000 0.475 261 F N 2.198 122.179 119.950 0.051 0.000 2.556 261 F HA 0.538 5.065 4.527 0.000 0.000 0.327 261 F C 0.579 176.408 175.800 0.048 0.000 1.059 261 F CA -0.835 57.202 58.000 0.061 0.000 0.953 261 F CB 1.700 40.761 39.000 0.103 0.000 1.227 261 F HN 0.369 nan 8.300 nan 0.000 0.478 262 E N 0.824 121.183 120.200 0.264 0.000 2.214 262 E HA 0.225 4.576 4.350 0.001 0.000 0.274 262 E C -0.903 175.760 176.600 0.105 0.000 0.977 262 E CA -1.145 55.339 56.400 0.140 0.000 0.827 262 E CB 1.716 31.469 29.700 0.089 0.000 1.130 262 E HN 0.350 nan 8.360 nan 0.000 0.394 263 K N 2.628 123.053 120.400 0.042 0.000 2.451 263 K HA 0.004 4.325 4.320 0.001 0.000 0.280 263 K C -0.528 176.003 176.600 -0.116 0.000 1.020 263 K CA 0.232 56.487 56.287 -0.054 0.000 1.008 263 K CB 0.474 32.909 32.500 -0.109 0.000 0.917 263 K HN 0.195 nan 8.250 nan 0.000 0.478 264 K N 5.691 125.989 120.400 -0.169 0.000 2.298 264 K HA 0.160 4.481 4.320 0.001 0.000 0.280 264 K C -2.244 174.187 176.600 -0.280 0.000 1.032 264 K CA -1.847 54.335 56.287 -0.175 0.000 0.958 264 K CB 0.651 33.056 32.500 -0.158 0.000 0.978 264 K HN 0.545 nan 8.250 nan 0.000 0.472 265 P HA -0.063 nan 4.420 nan 0.000 0.269 265 P C -0.173 177.031 177.300 -0.160 0.000 1.209 265 P CA -0.030 62.962 63.100 -0.180 0.000 0.776 265 P CB 0.357 32.022 31.700 -0.059 0.000 0.876 266 W N 1.107 122.379 121.300 -0.046 0.000 2.392 266 W HA -0.180 4.480 4.660 0.000 0.000 0.279 266 W C 2.406 178.886 176.519 -0.065 0.000 1.225 266 W CA 1.237 58.538 57.345 -0.072 0.000 1.233 266 W CB -0.820 28.595 29.460 -0.074 0.000 1.122 266 W HN 0.371 nan 8.180 nan 0.000 0.561 267 S N -0.413 115.379 115.700 0.155 0.000 2.442 267 S HA -0.200 4.271 4.470 0.001 0.000 0.236 267 S C 1.765 176.388 174.600 0.040 0.000 1.007 267 S CA 1.474 59.723 58.200 0.082 0.000 0.965 267 S CB -0.792 62.440 63.200 0.055 0.000 0.773 267 S HN 0.256 nan 8.310 nan 0.000 0.504 268 S N 0.932 116.641 115.700 0.015 0.000 2.475 268 S HA 0.288 4.758 4.470 0.001 0.000 0.224 268 S C 1.727 176.311 174.600 -0.028 0.000 1.042 268 S CA 0.092 58.283 58.200 -0.016 0.000 0.935 268 S CB -0.683 62.494 63.200 -0.037 0.000 0.801 268 S HN 0.475 nan 8.310 nan 0.000 0.509 269 I N 2.085 122.645 120.570 -0.016 0.000 2.133 269 I HA 0.051 4.222 4.170 0.001 0.000 0.238 269 I C 0.892 176.985 176.117 -0.040 0.000 1.074 269 I CA 1.184 62.467 61.300 -0.028 0.000 1.342 269 I CB -0.137 37.880 38.000 0.029 0.000 1.053 269 I HN 0.381 nan 8.210 nan 0.000 0.404 270 I N -0.678 119.892 120.570 0.001 0.000 2.697 270 I HA 0.380 4.550 4.170 0.001 0.000 0.279 270 I C -2.650 173.472 176.117 0.008 0.000 1.171 270 I CA -2.075 59.182 61.300 -0.070 0.000 1.135 270 I CB 0.445 38.307 38.000 -0.230 0.000 1.445 270 I HN -0.161 nan 8.210 nan 0.000 0.541 271 P HA 0.110 nan 4.420 nan 0.000 0.267 271 P C 1.038 178.367 177.300 0.048 0.000 1.209 271 P CA 0.934 64.050 63.100 0.027 0.000 0.763 271 P CB 1.113 32.818 31.700 0.007 0.000 0.816 272 G N 2.365 111.198 108.800 0.055 0.000 2.162 272 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 272 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 272 G C -0.099 174.848 174.900 0.078 0.000 0.976 272 G CA -0.273 44.857 45.100 0.050 0.000 0.655 272 G HN 0.523 nan 8.290 nan 0.000 0.533 273 F N 2.232 122.142 119.950 -0.067 0.000 2.459 273 F HA 0.487 5.015 4.527 0.000 0.000 0.346 273 F C 1.744 177.497 175.800 -0.079 0.000 1.128 273 F CA -0.799 57.147 58.000 -0.090 0.000 1.268 273 F CB 0.397 39.295 39.000 -0.171 0.000 1.161 273 F HN 0.697 nan 8.300 nan 0.000 0.583 274 C N 4.858 123.704 119.300 -0.757 0.000 2.641 274 C HA 0.067 4.527 4.460 0.001 0.000 0.412 274 C C 1.719 176.529 174.990 -0.301 0.000 1.312 274 C CA -0.669 58.068 59.018 -0.469 0.000 1.838 274 C CB 0.298 27.761 27.740 -0.462 0.000 2.682 274 C HN 0.982 nan 8.230 nan 0.000 0.627 275 Q N 1.618 121.326 119.800 -0.152 0.000 2.135 275 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 275 Q C 1.983 177.940 176.000 -0.073 0.000 0.981 275 Q CA 2.468 58.218 55.803 -0.089 0.000 0.856 275 Q CB -0.326 28.383 28.738 -0.048 0.000 0.902 275 Q HN 0.938 nan 8.270 nan 0.000 0.425 276 E N -1.424 118.752 120.200 -0.039 0.000 2.110 276 E HA -0.068 4.282 4.350 0.001 0.000 0.193 276 E C 1.774 178.386 176.600 0.019 0.000 0.988 276 E CA 1.209 57.657 56.400 0.080 0.000 0.804 276 E CB -0.510 29.272 29.700 0.137 0.000 0.745 276 E HN 0.523 nan 8.360 nan 0.000 0.458 277 G N 0.419 109.120 108.800 -0.165 0.000 2.403 277 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 277 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 277 G C 1.586 176.330 174.900 -0.260 0.000 1.154 277 G CA 0.385 45.279 45.100 -0.342 0.000 0.784 277 G HN 0.141 nan 8.290 nan 0.000 0.538 278 I N 0.720 121.151 120.570 -0.232 0.000 2.202 278 I HA -0.114 4.057 4.170 0.001 0.000 0.242 278 I C 2.396 178.184 176.117 -0.547 0.000 1.091 278 I CA 1.513 62.531 61.300 -0.469 0.000 1.368 278 I CB -0.203 37.604 38.000 -0.322 0.000 1.058 278 I HN 0.159 nan 8.210 nan 0.000 0.410 279 D N 0.957 121.191 120.400 -0.277 0.000 2.092 279 D HA -0.244 4.396 4.640 0.001 0.000 0.193 279 D C 2.090 178.257 176.300 -0.221 0.000 0.994 279 D CA 1.262 55.172 54.000 -0.149 0.000 0.828 279 D CB 0.029 40.870 40.800 0.068 0.000 0.963 279 D HN 0.125 nan 8.370 nan 0.000 0.450 280 L N 0.136 121.114 121.223 -0.407 0.000 2.012 280 L HA -0.087 4.254 4.340 0.001 0.000 0.210 280 L C 2.131 178.824 176.870 -0.295 0.000 1.073 280 L CA 1.532 56.010 54.840 -0.602 0.000 0.748 280 L CB -1.027 40.537 42.059 -0.825 0.000 0.891 280 L HN 0.268 nan 8.230 nan 0.000 0.431 281 L N -0.461 120.573 121.223 -0.315 0.000 2.012 281 L HA -0.209 4.131 4.340 0.001 0.000 0.210 281 L C 2.814 179.412 176.870 -0.453 0.000 1.073 281 L CA 2.254 56.845 54.840 -0.415 0.000 0.748 281 L CB -1.038 40.495 42.059 -0.876 0.000 0.891 281 L HN 0.638 nan 8.230 nan 0.000 0.431 282 S N -0.989 114.364 115.700 -0.580 0.000 2.383 282 S HA -0.211 4.259 4.470 0.001 0.000 0.229 282 S C 1.832 176.396 174.600 -0.061 0.000 1.030 282 S CA 1.439 59.493 58.200 -0.242 0.000 1.002 282 S CB -0.908 62.196 63.200 -0.160 0.000 0.829 282 S HN 0.641 nan 8.310 nan 0.000 0.467 283 N N 0.676 119.323 118.700 -0.089 0.000 2.459 283 N HA 0.140 4.880 4.740 0.001 0.000 0.181 283 N C 1.542 177.039 175.510 -0.022 0.000 1.046 283 N CA 1.097 54.131 53.050 -0.027 0.000 0.904 283 N CB -0.176 38.309 38.487 -0.003 0.000 0.964 283 N HN 0.560 nan 8.380 nan 0.000 0.444 284 M N -0.230 119.334 119.600 -0.059 0.000 2.466 284 M HA 0.112 4.592 4.480 0.001 0.000 0.265 284 M C 1.277 177.544 176.300 -0.054 0.000 1.122 284 M CA 0.645 55.921 55.300 -0.041 0.000 1.157 284 M CB 0.344 32.904 32.600 -0.067 0.000 1.352 284 M HN -0.035 nan 8.290 nan 0.000 0.464 285 L N 0.663 121.819 121.223 -0.111 0.000 2.653 285 L HA 0.157 4.497 4.340 0.001 0.000 0.231 285 L C 0.724 177.606 176.870 0.020 0.000 1.153 285 L CA -0.714 54.018 54.840 -0.180 0.000 0.933 285 L CB -0.513 41.407 42.059 -0.232 0.000 1.175 285 L HN 0.405 nan 8.230 nan 0.000 0.473 286 C N -2.062 117.251 119.300 0.022 0.000 2.644 286 C HA 0.173 4.633 4.460 0.001 0.000 0.417 286 C C 1.685 176.627 174.990 -0.080 0.000 1.304 286 C CA -0.739 58.236 59.018 -0.072 0.000 2.035 286 C CB -0.287 27.432 27.740 -0.036 0.000 2.673 286 C HN 0.393 nan 8.230 nan 0.000 0.602 287 F N 0.230 120.135 119.950 -0.074 0.000 2.171 287 F HA -0.043 4.484 4.527 0.000 0.000 0.300 287 F C 1.820 176.989 175.800 -1.051 0.000 1.090 287 F CA 1.234 58.975 58.000 -0.431 0.000 1.293 287 F CB -0.152 38.654 39.000 -0.323 0.000 1.013 287 F HN 0.647 nan 8.300 nan 0.000 0.486 288 D N 1.792 121.737 120.400 -0.759 0.000 2.344 288 D HA 0.042 4.683 4.640 0.001 0.000 0.253 288 D C -1.568 174.467 176.300 -0.441 0.000 1.255 288 D CA -2.486 50.937 54.000 -0.963 0.000 0.894 288 D CB 0.954 41.412 40.800 -0.570 0.000 1.067 288 D HN -0.040 nan 8.370 nan 0.000 0.492 289 P HA -0.163 nan 4.420 nan 0.000 0.218 289 P C 0.651 177.911 177.300 -0.068 0.000 1.146 289 P CA 0.859 63.879 63.100 -0.133 0.000 0.813 289 P CB 0.379 32.039 31.700 -0.066 0.000 0.778 290 N N -0.097 118.564 118.700 -0.065 0.000 2.457 290 N HA -0.051 4.689 4.740 0.001 0.000 0.180 290 N C 1.486 176.985 175.510 -0.017 0.000 1.050 290 N CA 0.835 53.875 53.050 -0.017 0.000 0.906 290 N CB -0.084 38.410 38.487 0.012 0.000 0.968 290 N HN 0.340 nan 8.380 nan 0.000 0.445 291 K N 0.348 120.722 120.400 -0.044 0.000 2.352 291 K HA 0.119 4.439 4.320 0.001 0.000 0.194 291 K C 0.766 177.362 176.600 -0.006 0.000 1.038 291 K CA -0.226 56.048 56.287 -0.022 0.000 1.023 291 K CB 0.558 33.039 32.500 -0.032 0.000 0.840 291 K HN -0.004 nan 8.250 nan 0.000 0.519 292 R N 1.958 122.452 120.500 -0.010 0.000 2.570 292 R HA 0.081 4.422 4.340 0.001 0.000 0.277 292 R C -0.102 176.218 176.300 0.033 0.000 1.039 292 R CA -0.040 56.072 56.100 0.020 0.000 1.065 292 R CB 0.246 30.571 30.300 0.041 0.000 0.964 292 R HN 0.087 nan 8.270 nan 0.000 0.428 293 I N 3.105 123.699 120.570 0.041 0.000 2.813 293 I HA -0.089 4.081 4.170 0.001 0.000 0.287 293 I C 0.320 176.473 176.117 0.061 0.000 1.196 293 I CA 0.568 61.901 61.300 0.054 0.000 1.421 293 I CB 0.757 38.793 38.000 0.060 0.000 1.365 293 I HN 0.817 nan 8.210 nan 0.000 0.591 294 S N 5.571 121.311 115.700 0.066 0.000 2.652 294 S HA 0.471 4.941 4.470 0.001 0.000 0.270 294 S C 0.978 175.624 174.600 0.076 0.000 1.243 294 S CA -0.238 58.009 58.200 0.079 0.000 0.999 294 S CB 1.632 64.873 63.200 0.068 0.000 0.973 294 S HN 0.804 nan 8.310 nan 0.000 0.544 295 A N 2.091 124.962 122.820 0.085 0.000 1.883 295 A HA -0.149 4.171 4.320 0.001 0.000 0.217 295 A C 2.430 180.007 177.584 -0.012 0.000 1.186 295 A CA 1.504 53.548 52.037 0.011 0.000 0.624 295 A CB -0.894 18.079 19.000 -0.045 0.000 0.822 295 A HN 0.907 nan 8.150 nan 0.000 0.444 296 R N -0.089 120.417 120.500 0.011 0.000 2.081 296 R HA -0.141 4.200 4.340 0.001 0.000 0.235 296 R C 1.062 177.388 176.300 0.045 0.000 1.131 296 R CA 1.687 57.793 56.100 0.010 0.000 0.960 296 R CB -1.193 29.122 30.300 0.025 0.000 0.856 296 R HN 0.387 nan 8.270 nan 0.000 0.436 297 D N 1.416 121.857 120.400 0.069 0.000 2.149 297 D HA 0.023 4.664 4.640 0.001 0.000 0.201 297 D C 1.963 178.358 176.300 0.159 0.000 0.972 297 D CA 1.602 55.662 54.000 0.101 0.000 0.835 297 D CB -0.205 40.649 40.800 0.090 0.000 0.966 297 D HN 0.339 nan 8.370 nan 0.000 0.476 298 A N 0.558 123.466 122.820 0.147 0.000 1.972 298 A HA -0.148 4.172 4.320 0.001 0.000 0.219 298 A C 2.194 179.988 177.584 0.350 0.000 1.169 298 A CA 1.137 53.300 52.037 0.210 0.000 0.635 298 A CB -0.534 18.535 19.000 0.116 0.000 0.810 298 A HN 0.165 nan 8.150 nan 0.000 0.446 299 M N -0.327 119.371 119.600 0.163 0.000 2.296 299 M HA -0.069 4.412 4.480 0.001 0.000 0.265 299 M C 0.873 177.361 176.300 0.313 0.000 1.064 299 M CA 0.853 56.198 55.300 0.074 0.000 1.109 299 M CB -0.153 32.342 32.600 -0.175 0.000 1.396 299 M HN 0.313 nan 8.290 nan 0.000 0.430 300 N N -0.996 117.866 118.700 0.271 0.000 2.280 300 N HA -0.005 4.735 4.740 0.001 0.000 0.192 300 N C 0.078 175.735 175.510 0.245 0.000 1.109 300 N CA 0.187 53.373 53.050 0.227 0.000 0.855 300 N CB -0.095 38.474 38.487 0.136 0.000 0.974 300 N HN 0.347 nan 8.380 nan 0.000 0.482 301 H N 2.008 121.232 119.070 0.256 0.000 2.815 301 H HA 0.056 4.612 4.556 0.000 0.000 0.350 301 H C -1.415 174.011 175.328 0.163 0.000 1.080 301 H CA -0.857 55.305 56.048 0.191 0.000 1.433 301 H CB 1.555 31.432 29.762 0.191 0.000 1.432 301 H HN -0.104 nan 8.280 nan 0.000 0.592 302 P HA -0.207 nan 4.420 nan 0.000 0.219 302 P C 1.111 178.474 177.300 0.106 0.000 1.144 302 P CA 1.141 64.210 63.100 -0.052 0.000 0.806 302 P CB -0.272 31.327 31.700 -0.169 0.000 0.771 303 Y N -0.681 119.719 120.300 0.167 0.000 2.315 303 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 303 Y C 1.472 177.208 175.900 -0.273 0.000 1.154 303 Y CA 1.340 59.379 58.100 -0.102 0.000 1.229 303 Y CB -0.911 37.395 38.460 -0.257 0.000 0.980 303 Y HN -0.076 nan 8.280 nan 0.000 0.540 304 F N -0.309 119.623 119.950 -0.031 0.000 2.727 304 F HA 0.159 4.686 4.527 0.001 0.000 0.302 304 F C 2.124 177.837 175.800 -0.145 0.000 1.097 304 F CA -0.095 57.809 58.000 -0.161 0.000 1.330 304 F CB -0.088 38.917 39.000 0.008 0.000 1.084 304 F HN -0.148 nan 8.300 nan 0.000 0.578 305 K N 1.295 121.715 120.400 0.034 0.000 2.052 305 K HA -0.282 4.038 4.320 0.001 0.000 0.215 305 K C 1.706 178.283 176.600 -0.040 0.000 1.053 305 K CA 2.434 58.719 56.287 -0.002 0.000 0.934 305 K CB -0.247 32.239 32.500 -0.024 0.000 0.717 305 K HN 0.339 nan 8.250 nan 0.000 0.450 306 D N 0.297 120.653 120.400 -0.074 0.000 2.277 306 D HA -0.131 4.510 4.640 0.001 0.000 0.208 306 D C 0.852 177.091 176.300 -0.102 0.000 0.962 306 D CA 0.122 54.071 54.000 -0.085 0.000 0.865 306 D CB -0.407 40.334 40.800 -0.098 0.000 0.939 306 D HN 0.122 nan 8.370 nan 0.000 0.510 307 L N 2.130 123.281 121.223 -0.121 0.000 2.367 307 L HA 0.163 4.504 4.340 0.001 0.000 0.275 307 L C -0.311 176.419 176.870 -0.234 0.000 1.129 307 L CA -0.357 54.372 54.840 -0.185 0.000 0.839 307 L CB 0.857 42.783 42.059 -0.221 0.000 1.133 307 L HN -0.232 nan 8.230 nan 0.000 0.453 308 D N 6.853 127.127 120.400 -0.211 0.000 2.382 308 D HA 0.100 4.740 4.640 0.001 0.000 0.259 308 D C -1.657 174.476 176.300 -0.278 0.000 1.224 308 D CA -1.619 52.273 54.000 -0.181 0.000 0.894 308 D CB 1.159 41.887 40.800 -0.119 0.000 1.127 308 D HN 0.400 nan 8.370 nan 0.000 0.487 309 P HA -0.105 nan 4.420 nan 0.000 0.226 309 P C 0.504 177.796 177.300 -0.015 0.000 1.153 309 P CA 0.622 63.606 63.100 -0.193 0.000 0.777 309 P CB 0.390 32.080 31.700 -0.017 0.000 0.794 310 Q N 0.538 120.316 119.800 -0.037 0.000 2.239 310 Q HA 0.148 4.488 4.340 0.001 0.000 0.219 310 Q C 1.192 177.185 176.000 -0.011 0.000 0.901 310 Q CA -0.255 55.545 55.803 -0.006 0.000 0.949 310 Q CB -0.712 28.019 28.738 -0.012 0.000 1.038 310 Q HN 0.495 nan 8.270 nan 0.000 0.458 311 I N 0.000 120.561 120.570 -0.015 0.000 2.984 311 I HA 0.000 4.170 4.170 0.001 0.000 0.288 311 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 311 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494