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 1z7q_1_A DATA FIRST_RESID 10 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQTN INSLAVRGKD CTVVISQKKV DATA SEQUENCE PDKLLDPTTV SYIFCISRTI GMVVNGPIPD ARNAALRAKA EAAEFRYKYG DATA SEQUENCE YDMPCDVLAK RMANLSQIYT QRAYMRPLGV ILTFVSVDEE LGPSIYKTDP DATA SEQUENCE AGYYVGYKAT ATGPKQQEIT TNLENHFKKS KIDHINEESW EKVVEFAITH DATA SEQUENCE MIDALGTEFS KNDLEVGVAT KDKFFTLSAE NIEERLVAIA EQD 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.434 177.584 -0.250 0.000 1.274 10 A CA 0.000 51.897 52.037 -0.233 0.000 0.836 10 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 11 G N -0.491 108.130 108.800 -0.298 0.000 4.142 11 G HA2 0.460 4.420 3.960 -0.000 0.000 0.310 11 G HA3 0.460 4.420 3.960 -0.000 0.000 0.310 11 G C 0.202 174.977 174.900 -0.210 0.000 1.384 11 G CA -0.170 44.798 45.100 -0.221 0.000 0.838 11 G HN 0.234 nan 8.290 nan 0.000 0.512 12 Y N 1.080 121.369 120.300 -0.019 0.000 2.163 12 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 12 Y C 2.352 178.240 175.900 -0.020 0.000 1.136 12 Y CA 1.629 59.744 58.100 0.025 0.000 1.147 12 Y CB 0.151 38.643 38.460 0.053 0.000 0.987 12 Y HN 0.506 nan 8.280 nan 0.000 0.509 13 D N -0.399 120.091 120.400 0.150 0.000 2.323 13 D HA -0.028 4.612 4.640 -0.000 0.000 0.239 13 D C 1.299 177.581 176.300 -0.029 0.000 1.129 13 D CA 0.227 54.252 54.000 0.042 0.000 0.865 13 D CB -0.077 40.732 40.800 0.014 0.000 0.913 13 D HN 0.205 nan 8.370 nan 0.000 0.517 14 R N -0.135 120.241 120.500 -0.206 0.000 2.191 14 R HA 0.093 4.433 4.340 -0.000 0.000 0.196 14 R C 0.279 176.377 176.300 -0.336 0.000 0.991 14 R CA 0.336 56.241 56.100 -0.325 0.000 1.075 14 R CB -0.200 29.759 30.300 -0.570 0.000 1.040 14 R HN 0.367 nan 8.270 nan 0.000 0.526 15 H N 1.020 120.113 119.070 0.039 0.000 2.489 15 H HA 0.240 4.795 4.556 -0.000 0.000 0.322 15 H C 1.330 176.656 175.328 -0.003 0.000 1.091 15 H CA -0.350 55.708 56.048 0.016 0.000 1.291 15 H CB 1.468 31.235 29.762 0.008 0.000 1.436 15 H HN -0.060 nan 8.280 nan 0.000 0.480 16 I N 0.998 121.620 120.570 0.088 0.000 3.334 16 I HA -0.115 4.055 4.170 -0.000 0.000 0.282 16 I C 0.802 176.891 176.117 -0.048 0.000 1.313 16 I CA 0.801 62.108 61.300 0.012 0.000 1.396 16 I CB -0.173 37.836 38.000 0.015 0.000 1.054 16 I HN 0.426 nan 8.210 nan 0.000 0.495 17 T N 0.039 114.578 114.554 -0.026 0.000 3.004 17 T HA 0.347 4.697 4.350 -0.000 0.000 0.266 17 T C 0.460 175.065 174.700 -0.158 0.000 0.986 17 T CA -0.043 61.989 62.100 -0.113 0.000 0.902 17 T CB 0.414 69.244 68.868 -0.064 0.000 1.118 17 T HN -0.088 nan 8.240 nan 0.000 0.522 18 I N 1.940 122.483 120.570 -0.046 0.000 2.331 18 I HA 0.383 4.552 4.170 -0.000 0.000 0.292 18 I C -0.546 175.577 176.117 0.010 0.000 0.998 18 I CA -1.022 60.288 61.300 0.017 0.000 1.267 18 I CB 0.461 38.568 38.000 0.178 0.000 1.386 18 I HN 0.005 nan 8.210 nan 0.000 0.476 19 F N 4.377 124.384 119.950 0.095 0.000 2.412 19 F HA 0.310 4.837 4.527 -0.000 0.000 0.348 19 F C 1.138 176.975 175.800 0.062 0.000 1.102 19 F CA -0.289 57.740 58.000 0.049 0.000 1.196 19 F CB 0.885 39.896 39.000 0.019 0.000 1.144 19 F HN 0.534 nan 8.300 nan 0.000 0.541 20 S N 3.507 119.336 115.700 0.215 0.000 2.632 20 S HA 0.315 4.785 4.470 -0.000 0.000 0.267 20 S C -1.915 172.681 174.600 -0.006 0.000 1.276 20 S CA -1.147 57.021 58.200 -0.053 0.000 0.998 20 S CB 1.152 64.305 63.200 -0.078 0.000 0.953 20 S HN 0.401 nan 8.310 nan 0.000 0.547 21 P HA -0.100 nan 4.420 nan 0.000 0.221 21 P C 0.106 177.382 177.300 -0.040 0.000 1.141 21 P CA 1.282 64.370 63.100 -0.020 0.000 0.794 21 P CB -0.064 31.625 31.700 -0.017 0.000 0.764 22 E N -1.432 118.738 120.200 -0.050 0.000 2.815 22 E HA 0.309 4.659 4.350 -0.000 0.000 0.211 22 E C 0.461 177.008 176.600 -0.089 0.000 1.004 22 E CA -0.314 56.047 56.400 -0.066 0.000 1.173 22 E CB -0.205 29.466 29.700 -0.047 0.000 1.163 22 E HN 0.008 nan 8.360 nan 0.000 0.449 23 G N 2.302 111.042 108.800 -0.099 0.000 2.412 23 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.297 23 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.297 23 G C 0.925 175.871 174.900 0.076 0.000 0.965 23 G CA 0.374 45.400 45.100 -0.124 0.000 1.134 23 G HN 0.199 nan 8.290 nan 0.000 0.511 24 R N -0.330 120.192 120.500 0.037 0.000 2.087 24 R HA 0.232 4.572 4.340 -0.000 0.000 0.213 24 R C 1.739 177.876 176.300 -0.273 0.000 1.137 24 R CA 0.720 56.660 56.100 -0.266 0.000 1.022 24 R CB -0.409 29.419 30.300 -0.787 0.000 0.920 24 R HN 0.958 nan 8.270 nan 0.000 0.451 25 L N 1.802 122.922 121.223 -0.172 0.000 3.573 25 L HA -0.220 4.120 4.340 -0.000 0.000 0.578 25 L C 0.293 177.023 176.870 -0.233 0.000 1.299 25 L CA -0.191 54.550 54.840 -0.166 0.000 0.914 25 L CB -1.876 40.073 42.059 -0.184 0.000 1.563 25 L HN 0.219 nan 8.230 nan 0.000 0.860 26 Y N -0.788 119.378 120.300 -0.223 0.000 2.256 26 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 26 Y C 2.558 178.111 175.900 -0.578 0.000 1.155 26 Y CA 1.653 59.478 58.100 -0.459 0.000 1.203 26 Y CB -0.116 37.953 38.460 -0.652 0.000 0.980 26 Y HN 0.492 nan 8.280 nan 0.000 0.530 27 Q N 0.029 119.697 119.800 -0.221 0.000 2.152 27 Q HA -0.171 4.168 4.340 -0.000 0.000 0.206 27 Q C 2.454 178.460 176.000 0.010 0.000 0.985 27 Q CA 1.518 57.263 55.803 -0.098 0.000 0.863 27 Q CB -0.592 28.139 28.738 -0.011 0.000 0.904 27 Q HN 0.432 nan 8.270 nan 0.000 0.422 28 V N 0.616 120.528 119.914 -0.003 0.000 2.379 28 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 28 V C 2.131 178.343 176.094 0.195 0.000 1.044 28 V CA 1.580 63.942 62.300 0.103 0.000 1.036 28 V CB -0.412 31.451 31.823 0.066 0.000 0.664 28 V HN 0.351 nan 8.190 nan 0.000 0.453 29 E N -0.539 119.675 120.200 0.023 0.000 2.031 29 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 29 E C 2.281 179.066 176.600 0.307 0.000 0.994 29 E CA 1.697 58.119 56.400 0.037 0.000 0.800 29 E CB -0.235 29.414 29.700 -0.086 0.000 0.752 29 E HN 0.612 nan 8.360 nan 0.000 0.447 30 Y N 0.479 120.891 120.300 0.187 0.000 2.207 30 Y HA -0.199 4.351 4.550 -0.000 0.000 0.287 30 Y C 2.361 178.373 175.900 0.186 0.000 1.156 30 Y CA 0.607 58.806 58.100 0.166 0.000 1.182 30 Y CB -1.323 37.213 38.460 0.127 0.000 0.979 30 Y HN 0.058 nan 8.280 nan 0.000 0.521 31 A N 0.209 123.249 122.820 0.367 0.000 1.940 31 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 31 A C 2.103 179.804 177.584 0.194 0.000 1.190 31 A CA 2.108 54.287 52.037 0.237 0.000 0.647 31 A CB -1.387 17.732 19.000 0.198 0.000 0.821 31 A HN 0.339 nan 8.150 nan 0.000 0.457 32 F N -0.057 119.952 119.950 0.097 0.000 2.069 32 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 32 F C 2.219 178.051 175.800 0.054 0.000 1.113 32 F CA 2.043 60.083 58.000 0.067 0.000 1.214 32 F CB -0.617 38.419 39.000 0.060 0.000 0.978 32 F HN 0.059 nan 8.300 nan 0.000 0.474 33 K N 0.369 120.922 120.400 0.255 0.000 2.228 33 K HA -0.187 4.132 4.320 -0.000 0.000 0.205 33 K C 2.079 178.722 176.600 0.072 0.000 1.045 33 K CA 1.237 57.605 56.287 0.134 0.000 0.931 33 K CB -0.962 31.596 32.500 0.097 0.000 0.727 33 K HN 0.270 nan 8.250 nan 0.000 0.458 34 A N 0.295 123.155 122.820 0.067 0.000 2.066 34 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 34 A C 2.037 179.612 177.584 -0.014 0.000 1.157 34 A CA 1.711 53.762 52.037 0.023 0.000 0.670 34 A CB -0.867 18.150 19.000 0.029 0.000 0.804 34 A HN 0.470 nan 8.150 nan 0.000 0.453 35 T N -3.391 111.149 114.554 -0.024 0.000 3.160 35 T HA 0.026 4.375 4.350 -0.000 0.000 0.257 35 T C 1.282 175.955 174.700 -0.045 0.000 1.147 35 T CA 1.088 63.147 62.100 -0.069 0.000 1.064 35 T CB -0.249 68.547 68.868 -0.120 0.000 0.949 35 T HN 0.314 nan 8.240 nan 0.000 0.526 36 N N 1.265 119.959 118.700 -0.011 0.000 2.463 36 N HA 0.112 4.852 4.740 -0.000 0.000 0.183 36 N C 1.429 176.929 175.510 -0.016 0.000 1.064 36 N CA 0.297 53.342 53.050 -0.008 0.000 0.879 36 N CB 0.033 38.532 38.487 0.018 0.000 1.148 36 N HN 0.537 nan 8.380 nan 0.000 0.451 37 Q N 0.522 120.314 119.800 -0.013 0.000 2.576 37 Q HA -0.031 4.309 4.340 -0.000 0.000 0.219 37 Q C 1.353 177.340 176.000 -0.022 0.000 0.976 37 Q CA 0.723 56.519 55.803 -0.012 0.000 0.977 37 Q CB -0.246 28.488 28.738 -0.006 0.000 0.988 37 Q HN 0.450 nan 8.270 nan 0.000 0.555 38 T N -2.771 111.756 114.554 -0.044 0.000 2.852 38 T HA -0.140 4.210 4.350 -0.000 0.000 0.256 38 T C 0.921 175.606 174.700 -0.026 0.000 1.038 38 T CA 0.696 62.753 62.100 -0.072 0.000 1.141 38 T CB -0.161 68.620 68.868 -0.146 0.000 0.869 38 T HN 0.571 nan 8.240 nan 0.000 0.439 39 N N 0.512 119.201 118.700 -0.017 0.000 2.783 39 N HA -0.126 4.614 4.740 -0.000 0.000 0.247 39 N C -1.249 174.270 175.510 0.016 0.000 1.089 39 N CA -0.079 52.973 53.050 0.004 0.000 0.690 39 N CB -0.811 37.686 38.487 0.016 0.000 0.991 39 N HN 0.415 nan 8.380 nan 0.000 0.552 40 I N 0.786 121.355 120.570 -0.001 0.000 2.582 40 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 40 I C -0.192 175.918 176.117 -0.012 0.000 1.066 40 I CA -0.521 60.787 61.300 0.013 0.000 1.053 40 I CB 1.759 39.784 38.000 0.042 0.000 1.241 40 I HN 0.087 nan 8.210 nan 0.000 0.421 41 N N 3.492 122.186 118.700 -0.010 0.000 2.417 41 N HA 0.601 5.341 4.740 -0.000 0.000 0.300 41 N C -0.697 174.788 175.510 -0.041 0.000 1.102 41 N CA -0.312 52.724 53.050 -0.023 0.000 0.886 41 N CB 2.526 41.009 38.487 -0.006 0.000 1.203 41 N HN 0.664 nan 8.380 nan 0.000 0.496 42 S N 0.368 116.038 115.700 -0.050 0.000 2.572 42 S HA 0.628 5.098 4.470 -0.000 0.000 0.274 42 S C -1.058 173.504 174.600 -0.063 0.000 1.150 42 S CA -0.925 57.241 58.200 -0.057 0.000 0.944 42 S CB 0.932 64.100 63.200 -0.053 0.000 1.071 42 S HN 0.424 nan 8.310 nan 0.000 0.479 43 L N 0.202 121.394 121.223 -0.051 0.000 2.388 43 L HA 1.100 5.440 4.340 -0.000 0.000 0.264 43 L C -0.561 176.298 176.870 -0.018 0.000 0.998 43 L CA -1.174 53.638 54.840 -0.047 0.000 0.817 43 L CB 1.351 43.396 42.059 -0.023 0.000 1.338 43 L HN 1.038 nan 8.230 nan 0.000 0.414 44 A N 2.294 125.102 122.820 -0.020 0.000 2.374 44 A HA 0.896 5.216 4.320 -0.000 0.000 0.305 44 A C -0.721 176.888 177.584 0.042 0.000 1.053 44 A CA -0.184 51.864 52.037 0.018 0.000 0.726 44 A CB 1.679 20.682 19.000 0.005 0.000 1.229 44 A HN 1.721 nan 8.150 nan 0.000 0.431 45 V N 0.194 120.164 119.914 0.094 0.000 2.914 45 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 45 V C -0.442 175.719 176.094 0.112 0.000 1.084 45 V CA -1.162 61.212 62.300 0.122 0.000 0.963 45 V CB 1.731 33.679 31.823 0.208 0.000 1.025 45 V HN 1.087 nan 8.190 nan 0.000 0.432 46 R N 2.388 122.956 120.500 0.113 0.000 2.460 46 R HA 0.831 5.171 4.340 -0.000 0.000 0.303 46 R C 0.349 176.696 176.300 0.077 0.000 0.968 46 R CA -0.164 55.999 56.100 0.105 0.000 0.889 46 R CB 1.686 32.050 30.300 0.108 0.000 1.123 46 R HN 0.981 nan 8.270 nan 0.000 0.455 47 G N 1.458 110.298 108.800 0.067 0.000 2.783 47 G HA2 0.087 4.047 3.960 -0.000 0.000 0.182 47 G HA3 0.087 4.047 3.960 -0.000 0.000 0.182 47 G C 0.073 174.978 174.900 0.008 0.000 1.516 47 G CA -0.615 44.491 45.100 0.009 0.000 1.079 47 G HN 0.580 nan 8.290 nan 0.000 0.573 48 K N -0.522 119.876 120.400 -0.003 0.000 2.360 48 K HA 0.147 4.467 4.320 -0.000 0.000 0.196 48 K C -0.235 176.408 176.600 0.071 0.000 1.049 48 K CA 0.800 57.101 56.287 0.024 0.000 1.049 48 K CB 0.588 33.061 32.500 -0.044 0.000 0.881 48 K HN 0.591 nan 8.250 nan 0.000 0.542 49 D N -0.440 120.008 120.400 0.080 0.000 3.285 49 D HA 0.054 4.694 4.640 -0.000 0.000 0.314 49 D C -0.469 175.903 176.300 0.119 0.000 1.601 49 D CA -0.691 53.364 54.000 0.092 0.000 0.772 49 D CB -0.623 40.224 40.800 0.079 0.000 1.312 49 D HN 0.098 nan 8.370 nan 0.000 0.550 50 C N -1.373 118.006 119.300 0.132 0.000 3.275 50 C HA 0.926 5.386 4.460 -0.000 0.000 0.340 50 C C -1.389 173.695 174.990 0.156 0.000 1.366 50 C CA -0.329 58.790 59.018 0.169 0.000 1.227 50 C CB 1.534 29.417 27.740 0.237 0.000 1.512 50 C HN 0.221 nan 8.230 nan 0.000 0.461 51 T N 1.498 116.158 114.554 0.176 0.000 3.032 51 T HA 0.675 5.025 4.350 -0.000 0.000 0.312 51 T C -1.117 173.682 174.700 0.165 0.000 1.078 51 T CA -0.392 61.800 62.100 0.154 0.000 1.028 51 T CB 1.633 70.585 68.868 0.140 0.000 1.091 51 T HN 1.093 nan 8.240 nan 0.000 0.457 52 V N 2.938 122.935 119.914 0.137 0.000 2.709 52 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 52 V C -0.253 175.896 176.094 0.091 0.000 1.062 52 V CA -1.003 61.366 62.300 0.115 0.000 0.901 52 V CB 1.917 33.813 31.823 0.122 0.000 1.003 52 V HN 0.841 nan 8.190 nan 0.000 0.425 53 V N 2.192 122.147 119.914 0.067 0.000 2.628 53 V HA 0.818 4.938 4.120 -0.000 0.000 0.306 53 V C -0.787 175.307 176.094 -0.000 0.000 1.045 53 V CA -0.664 61.657 62.300 0.036 0.000 0.905 53 V CB 1.688 33.536 31.823 0.041 0.000 0.997 53 V HN 0.600 nan 8.190 nan 0.000 0.436 54 I N 3.096 123.655 120.570 -0.018 0.000 2.603 54 I HA 0.858 5.028 4.170 -0.000 0.000 0.300 54 I C 0.100 176.170 176.117 -0.078 0.000 1.017 54 I CA 0.185 61.450 61.300 -0.059 0.000 1.098 54 I CB 2.066 40.032 38.000 -0.057 0.000 1.279 54 I HN 1.007 nan 8.210 nan 0.000 0.437 55 S N 3.840 119.470 115.700 -0.117 0.000 2.560 55 S HA 0.434 4.904 4.470 -0.000 0.000 0.283 55 S C -1.572 172.936 174.600 -0.154 0.000 1.141 55 S CA -0.838 57.301 58.200 -0.101 0.000 0.902 55 S CB 0.926 64.099 63.200 -0.045 0.000 1.104 55 S HN 0.523 nan 8.310 nan 0.000 0.454 56 Q N 2.655 122.370 119.800 -0.141 0.000 2.340 56 Q HA 0.361 4.701 4.340 -0.000 0.000 0.249 56 Q C -0.364 175.591 176.000 -0.075 0.000 0.957 56 Q CA -0.396 55.310 55.803 -0.162 0.000 0.882 56 Q CB 0.864 29.550 28.738 -0.087 0.000 1.235 56 Q HN 0.490 nan 8.270 nan 0.000 0.439 57 K N 2.583 122.932 120.400 -0.085 0.000 2.602 57 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 57 K C -0.968 175.614 176.600 -0.031 0.000 1.070 57 K CA -0.228 56.017 56.287 -0.070 0.000 1.026 57 K CB 0.255 32.694 32.500 -0.102 0.000 1.534 57 K HN 0.392 nan 8.250 nan 0.000 0.560 58 K N 1.882 122.284 120.400 0.004 0.000 2.349 58 K HA 0.165 4.484 4.320 -0.000 0.000 0.289 58 K C -0.585 176.018 176.600 0.005 0.000 1.064 58 K CA -0.361 55.938 56.287 0.020 0.000 0.947 58 K CB 1.638 34.164 32.500 0.043 0.000 1.007 58 K HN 0.100 nan 8.250 nan 0.000 0.478 59 V N 6.195 126.108 119.914 -0.002 0.000 2.276 59 V HA 0.129 4.249 4.120 -0.000 0.000 0.268 59 V C -1.538 174.557 176.094 0.002 0.000 1.032 59 V CA -1.182 61.112 62.300 -0.009 0.000 0.810 59 V CB 0.870 32.679 31.823 -0.024 0.000 1.060 59 V HN 0.769 nan 8.190 nan 0.000 0.446 60 P HA 0.244 nan 4.420 nan 0.000 0.246 60 P C -0.521 176.783 177.300 0.007 0.000 1.686 60 P CA 0.442 63.548 63.100 0.011 0.000 0.867 60 P CB 0.352 32.062 31.700 0.016 0.000 1.733 61 D N 0.425 120.827 120.400 0.003 0.000 2.804 61 D HA 0.063 4.703 4.640 -0.000 0.000 0.209 61 D C 0.500 176.800 176.300 -0.001 0.000 1.314 61 D CA -0.385 53.617 54.000 0.002 0.000 0.894 61 D CB 1.716 42.518 40.800 0.003 0.000 1.615 61 D HN -0.189 nan 8.370 nan 0.000 0.571 62 K N 2.151 122.551 120.400 -0.000 0.000 2.515 62 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 62 K C 1.647 178.246 176.600 -0.003 0.000 1.038 62 K CA 0.551 56.837 56.287 -0.002 0.000 0.967 62 K CB 0.662 33.161 32.500 -0.001 0.000 0.780 62 K HN 0.402 nan 8.250 nan 0.000 0.483 63 L N 0.426 121.648 121.223 -0.002 0.000 2.253 63 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 63 L C 0.697 177.564 176.870 -0.005 0.000 1.078 63 L CA 0.036 54.874 54.840 -0.003 0.000 0.805 63 L CB 0.055 42.114 42.059 -0.000 0.000 0.963 63 L HN 0.099 nan 8.230 nan 0.000 0.459 64 L N 1.673 122.892 121.223 -0.007 0.000 2.513 64 L HA -0.043 4.297 4.340 -0.000 0.000 0.272 64 L C -0.007 176.853 176.870 -0.017 0.000 1.187 64 L CA -0.161 54.672 54.840 -0.012 0.000 0.895 64 L CB 0.068 42.119 42.059 -0.014 0.000 1.147 64 L HN 0.115 nan 8.230 nan 0.000 0.483 65 D N 5.472 125.861 120.400 -0.018 0.000 2.365 65 D HA 0.175 4.815 4.640 -0.000 0.000 0.237 65 D C -1.664 174.615 176.300 -0.034 0.000 1.190 65 D CA -1.930 52.057 54.000 -0.022 0.000 0.867 65 D CB 1.351 42.141 40.800 -0.017 0.000 1.050 65 D HN 0.162 nan 8.370 nan 0.000 0.491 66 P HA -0.211 nan 4.420 nan 0.000 0.218 66 P C 1.171 178.428 177.300 -0.071 0.000 1.147 66 P CA 1.276 64.341 63.100 -0.059 0.000 0.827 66 P CB 0.151 31.820 31.700 -0.052 0.000 0.778 67 T N -1.274 113.247 114.554 -0.055 0.000 2.721 67 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 67 T C 1.364 176.023 174.700 -0.068 0.000 1.038 67 T CA 2.018 64.084 62.100 -0.056 0.000 1.145 67 T CB -1.129 67.717 68.868 -0.036 0.000 0.858 67 T HN 0.336 nan 8.240 nan 0.000 0.459 68 T N 0.247 114.764 114.554 -0.062 0.000 3.327 68 T HA 0.413 4.763 4.350 -0.000 0.000 0.241 68 T C -0.094 174.544 174.700 -0.103 0.000 0.907 68 T CA -0.499 61.563 62.100 -0.063 0.000 0.931 68 T CB -0.499 68.350 68.868 -0.032 0.000 1.112 68 T HN 0.059 nan 8.240 nan 0.000 0.589 69 V N 0.963 120.782 119.914 -0.158 0.000 2.464 69 V HA 0.509 4.629 4.120 -0.000 0.000 0.255 69 V C -0.001 175.861 176.094 -0.387 0.000 0.946 69 V CA -0.720 61.434 62.300 -0.243 0.000 0.988 69 V CB 0.221 31.936 31.823 -0.179 0.000 1.210 69 V HN 0.601 nan 8.190 nan 0.000 0.523 70 S N 0.836 116.249 115.700 -0.478 0.000 2.634 70 S HA 0.789 5.259 4.470 -0.000 0.000 0.296 70 S C -0.783 173.323 174.600 -0.824 0.000 1.104 70 S CA -0.284 57.574 58.200 -0.571 0.000 0.920 70 S CB 1.976 64.935 63.200 -0.401 0.000 1.111 70 S HN 0.361 nan 8.310 nan 0.000 0.493 71 Y N 1.388 121.468 120.300 -0.367 0.000 2.715 71 Y HA 0.549 5.099 4.550 -0.000 0.000 0.255 71 Y C -0.391 175.215 175.900 -0.491 0.000 1.139 71 Y CA -0.560 57.304 58.100 -0.393 0.000 1.151 71 Y CB 0.366 38.731 38.460 -0.158 0.000 1.201 71 Y HN 0.411 nan 8.280 nan 0.000 0.556 72 I N 1.009 121.237 120.570 -0.569 0.000 2.500 72 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 72 I C -1.248 174.616 176.117 -0.422 0.000 1.063 72 I CA -0.628 60.477 61.300 -0.324 0.000 1.062 72 I CB 1.470 39.419 38.000 -0.084 0.000 1.223 72 I HN -0.208 nan 8.210 nan 0.000 0.435 73 F N 3.786 123.785 119.950 0.082 0.000 2.594 73 F HA 0.526 5.053 4.527 -0.000 0.000 0.335 73 F C 0.088 175.960 175.800 0.120 0.000 1.058 73 F CA -1.465 56.593 58.000 0.095 0.000 0.981 73 F CB 0.878 39.913 39.000 0.059 0.000 1.289 73 F HN 0.226 nan 8.300 nan 0.000 0.490 74 C N 3.672 123.185 119.300 0.354 0.000 2.176 74 C HA 0.342 4.802 4.460 -0.000 0.000 0.329 74 C C 1.870 176.951 174.990 0.152 0.000 1.113 74 C CA -0.766 58.412 59.018 0.267 0.000 1.562 74 C CB -1.537 26.413 27.740 0.350 0.000 2.040 74 C HN 0.561 nan 8.230 nan 0.000 0.460 75 I N 2.447 123.060 120.570 0.071 0.000 2.076 75 I HA -0.081 4.089 4.170 -0.000 0.000 0.237 75 I C 1.563 177.711 176.117 0.052 0.000 1.059 75 I CA 1.644 62.980 61.300 0.060 0.000 1.317 75 I CB -1.417 36.621 38.000 0.064 0.000 1.037 75 I HN 0.706 nan 8.210 nan 0.000 0.398 76 S N 0.017 115.739 115.700 0.036 0.000 2.704 76 S HA 0.466 4.936 4.470 -0.000 0.000 0.296 76 S C 0.407 175.059 174.600 0.087 0.000 1.138 76 S CA -0.827 57.404 58.200 0.051 0.000 0.875 76 S CB 2.266 65.479 63.200 0.021 0.000 1.151 76 S HN 0.240 nan 8.310 nan 0.000 0.500 77 R N 0.408 120.963 120.500 0.091 0.000 2.514 77 R HA 0.083 4.423 4.340 -0.000 0.000 0.216 77 R C 0.781 177.156 176.300 0.125 0.000 1.295 77 R CA 1.259 57.428 56.100 0.115 0.000 1.246 77 R CB -1.113 29.238 30.300 0.085 0.000 1.057 77 R HN 0.914 nan 8.270 nan 0.000 0.490 78 T N -4.694 109.933 114.554 0.122 0.000 3.245 78 T HA 0.215 4.565 4.350 -0.000 0.000 0.261 78 T C 0.379 175.123 174.700 0.074 0.000 0.842 78 T CA -0.456 61.717 62.100 0.122 0.000 0.858 78 T CB -0.043 68.870 68.868 0.074 0.000 1.262 78 T HN 0.017 nan 8.240 nan 0.000 0.587 79 I N 2.042 122.593 120.570 -0.031 0.000 2.460 79 I HA 0.728 4.898 4.170 -0.000 0.000 0.298 79 I C 0.510 176.294 176.117 -0.555 0.000 0.989 79 I CA -1.151 60.042 61.300 -0.178 0.000 1.173 79 I CB 1.872 39.835 38.000 -0.062 0.000 1.338 79 I HN 0.373 nan 8.210 nan 0.000 0.456 80 G N 5.338 113.544 108.800 -0.991 0.000 2.533 80 G HA2 0.760 4.720 3.960 -0.000 0.000 0.304 80 G HA3 0.760 4.720 3.960 -0.000 0.000 0.304 80 G C -1.342 173.269 174.900 -0.482 0.000 1.263 80 G CA -0.630 43.572 45.100 -1.497 0.000 0.964 80 G HN 0.539 nan 8.290 nan 0.000 0.479 81 M N 1.457 120.937 119.600 -0.199 0.000 2.501 81 M HA 0.676 5.156 4.480 -0.000 0.000 0.293 81 M C -1.833 174.467 176.300 0.000 0.000 1.192 81 M CA -0.950 54.272 55.300 -0.131 0.000 0.886 81 M CB 2.441 34.943 32.600 -0.164 0.000 1.710 81 M HN 0.570 nan 8.290 nan 0.000 0.457 82 V N 4.867 124.735 119.914 -0.077 0.000 2.735 82 V HA 0.829 4.949 4.120 -0.000 0.000 0.310 82 V C -1.632 174.440 176.094 -0.036 0.000 1.061 82 V CA -0.368 61.923 62.300 -0.015 0.000 0.913 82 V CB 2.280 34.086 31.823 -0.029 0.000 1.005 82 V HN 0.737 nan 8.190 nan 0.000 0.428 83 V N 5.063 124.998 119.914 0.035 0.000 2.588 83 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 83 V C -0.220 175.800 176.094 -0.124 0.000 1.042 83 V CA -0.704 61.583 62.300 -0.022 0.000 0.877 83 V CB 1.894 33.764 31.823 0.079 0.000 0.996 83 V HN 0.923 nan 8.190 nan 0.000 0.425 84 N N 2.987 121.604 118.700 -0.138 0.000 3.322 84 N HA 0.616 5.355 4.740 -0.000 0.000 0.290 84 N C 0.128 175.526 175.510 -0.187 0.000 1.297 84 N CA 0.206 53.154 53.050 -0.170 0.000 1.167 84 N CB 0.848 39.265 38.487 -0.117 0.000 1.434 84 N HN 1.042 nan 8.380 nan 0.000 0.526 85 G N 0.141 108.783 108.800 -0.263 0.000 2.495 85 G HA2 0.296 4.256 3.960 -0.000 0.000 0.294 85 G HA3 0.296 4.256 3.960 -0.000 0.000 0.294 85 G C -3.058 171.696 174.900 -0.243 0.000 1.397 85 G CA -0.972 44.005 45.100 -0.205 0.000 0.790 85 G HN -0.084 nan 8.290 nan 0.000 0.486 86 P HA 0.038 nan 4.420 nan 0.000 0.261 86 P C 1.054 178.360 177.300 0.010 0.000 1.165 86 P CA -0.199 62.870 63.100 -0.051 0.000 0.759 86 P CB 0.687 32.380 31.700 -0.012 0.000 0.772 87 I N 7.549 128.190 120.570 0.118 0.000 2.423 87 I HA -0.138 4.032 4.170 -0.000 0.000 0.254 87 I C -0.860 175.353 176.117 0.161 0.000 1.151 87 I CA 1.527 62.983 61.300 0.259 0.000 1.421 87 I CB -1.027 37.173 38.000 0.334 0.000 1.079 87 I HN 0.428 nan 8.210 nan 0.000 0.431 88 P HA -0.121 nan 4.420 nan 0.000 0.213 88 P C 1.150 178.479 177.300 0.048 0.000 1.170 88 P CA 1.605 64.744 63.100 0.066 0.000 0.889 88 P CB -0.042 31.686 31.700 0.048 0.000 0.782 89 D N 0.163 120.586 120.400 0.038 0.000 2.104 89 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 89 D C 2.237 178.550 176.300 0.022 0.000 0.994 89 D CA 1.783 55.801 54.000 0.030 0.000 0.830 89 D CB -0.879 39.934 40.800 0.022 0.000 0.959 89 D HN 0.077 nan 8.370 nan 0.000 0.452 90 A N 0.377 123.214 122.820 0.028 0.000 1.933 90 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 90 A C 2.117 179.658 177.584 -0.073 0.000 1.175 90 A CA 1.292 53.340 52.037 0.019 0.000 0.628 90 A CB -0.432 18.639 19.000 0.119 0.000 0.814 90 A HN 0.111 nan 8.150 nan 0.000 0.444 91 R N -0.528 119.962 120.500 -0.017 0.000 2.152 91 R HA -0.164 4.175 4.340 -0.000 0.000 0.232 91 R C 2.142 178.365 176.300 -0.127 0.000 1.117 91 R CA 1.344 57.376 56.100 -0.114 0.000 0.981 91 R CB -0.328 29.991 30.300 0.031 0.000 0.870 91 R HN 0.708 nan 8.270 nan 0.000 0.451 92 N N 0.949 119.618 118.700 -0.052 0.000 2.048 92 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 92 N C 1.653 177.143 175.510 -0.034 0.000 1.061 92 N CA 2.134 55.172 53.050 -0.019 0.000 0.849 92 N CB -0.554 37.951 38.487 0.030 0.000 1.044 92 N HN 0.096 nan 8.380 nan 0.000 0.429 93 A N 0.610 123.425 122.820 -0.009 0.000 1.929 93 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 93 A C 2.427 179.971 177.584 -0.067 0.000 1.211 93 A CA 3.072 55.105 52.037 -0.007 0.000 0.657 93 A CB -1.690 17.310 19.000 0.000 0.000 0.827 93 A HN 0.638 nan 8.150 nan 0.000 0.462 94 A N -1.173 121.523 122.820 -0.207 0.000 1.948 94 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 94 A C 2.149 179.616 177.584 -0.196 0.000 1.177 94 A CA 1.960 53.791 52.037 -0.344 0.000 0.636 94 A CB -0.527 17.913 19.000 -0.933 0.000 0.815 94 A HN 0.786 nan 8.150 nan 0.000 0.449 95 L N -0.778 120.358 121.223 -0.145 0.000 2.044 95 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 95 L C 2.353 179.207 176.870 -0.027 0.000 1.075 95 L CA 2.244 57.040 54.840 -0.073 0.000 0.747 95 L CB -0.749 41.278 42.059 -0.053 0.000 0.903 95 L HN 0.359 nan 8.230 nan 0.000 0.435 96 R N 0.471 120.967 120.500 -0.006 0.000 2.097 96 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 96 R C 2.180 178.483 176.300 0.006 0.000 1.135 96 R CA 2.179 58.289 56.100 0.016 0.000 0.934 96 R CB -1.269 29.059 30.300 0.046 0.000 0.846 96 R HN 0.473 nan 8.270 nan 0.000 0.431 97 A N 0.738 123.562 122.820 0.008 0.000 1.908 97 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 97 A C 2.174 179.762 177.584 0.006 0.000 1.181 97 A CA 1.965 54.007 52.037 0.008 0.000 0.627 97 A CB -0.683 18.371 19.000 0.089 0.000 0.818 97 A HN 0.471 nan 8.150 nan 0.000 0.445 98 K N -0.609 119.794 120.400 0.006 0.000 2.281 98 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 98 K C 1.804 178.411 176.600 0.011 0.000 1.046 98 K CA 1.195 57.486 56.287 0.007 0.000 0.938 98 K CB -0.222 32.273 32.500 -0.009 0.000 0.737 98 K HN 0.456 nan 8.250 nan 0.000 0.458 99 A N 0.277 123.102 122.820 0.008 0.000 2.014 99 A HA 0.029 4.348 4.320 -0.000 0.000 0.210 99 A C 1.660 179.262 177.584 0.029 0.000 1.188 99 A CA 0.200 52.245 52.037 0.015 0.000 0.731 99 A CB -0.038 18.967 19.000 0.008 0.000 0.858 99 A HN 0.187 nan 8.150 nan 0.000 0.464 100 E N 0.735 120.948 120.200 0.023 0.000 2.118 100 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 100 E C 2.272 178.916 176.600 0.074 0.000 0.992 100 E CA 1.221 57.646 56.400 0.041 0.000 0.804 100 E CB -0.559 29.139 29.700 -0.004 0.000 0.741 100 E HN 0.552 nan 8.360 nan 0.000 0.458 101 A N 1.825 124.661 122.820 0.026 0.000 1.842 101 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 101 A C 2.504 180.150 177.584 0.104 0.000 1.206 101 A CA 2.777 54.828 52.037 0.022 0.000 0.630 101 A CB -1.128 17.870 19.000 -0.004 0.000 0.839 101 A HN 0.297 nan 8.150 nan 0.000 0.447 102 A N -0.476 122.392 122.820 0.079 0.000 1.896 102 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 102 A C 2.085 179.747 177.584 0.130 0.000 1.206 102 A CA 2.534 54.623 52.037 0.088 0.000 0.647 102 A CB -0.875 18.150 19.000 0.042 0.000 0.828 102 A HN 0.751 nan 8.150 nan 0.000 0.455 103 E N -1.626 118.645 120.200 0.117 0.000 2.077 103 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 103 E C 1.779 178.504 176.600 0.208 0.000 0.989 103 E CA 1.337 57.819 56.400 0.137 0.000 0.800 103 E CB -0.310 29.444 29.700 0.089 0.000 0.746 103 E HN 0.588 nan 8.360 nan 0.000 0.452 104 F N 1.800 121.807 119.950 0.094 0.000 2.043 104 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 104 F C 2.457 178.341 175.800 0.141 0.000 1.121 104 F CA 2.237 60.332 58.000 0.159 0.000 1.199 104 F CB -0.556 38.462 39.000 0.030 0.000 0.968 104 F HN -0.042 nan 8.300 nan 0.000 0.478 105 R N -0.152 120.638 120.500 0.483 0.000 2.115 105 R HA -0.315 4.025 4.340 -0.000 0.000 0.239 105 R C 2.265 178.634 176.300 0.114 0.000 1.133 105 R CA 2.485 58.766 56.100 0.301 0.000 0.935 105 R CB -1.937 28.501 30.300 0.231 0.000 0.853 105 R HN 0.524 nan 8.270 nan 0.000 0.433 106 Y N 0.748 121.049 120.300 0.002 0.000 2.151 106 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 106 Y C 1.614 177.402 175.900 -0.187 0.000 1.166 106 Y CA 2.397 60.457 58.100 -0.067 0.000 1.163 106 Y CB -0.083 38.343 38.460 -0.056 0.000 0.974 106 Y HN 0.143 nan 8.280 nan 0.000 0.511 107 K N -1.744 118.444 120.400 -0.354 0.000 2.426 107 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 107 K C 0.096 176.000 176.600 -1.160 0.000 1.028 107 K CA 0.709 56.518 56.287 -0.796 0.000 1.047 107 K CB 0.134 32.108 32.500 -0.877 0.000 0.821 107 K HN 0.394 nan 8.250 nan 0.000 0.513 108 Y N -2.071 117.988 120.300 -0.401 0.000 2.610 108 Y HA 0.246 4.796 4.550 -0.000 0.000 0.254 108 Y C 1.289 177.157 175.900 -0.052 0.000 1.110 108 Y CA -0.083 57.815 58.100 -0.337 0.000 1.238 108 Y CB 1.425 39.440 38.460 -0.742 0.000 1.322 108 Y HN 0.072 nan 8.280 nan 0.000 0.547 109 G N 0.407 109.242 108.800 0.057 0.000 2.234 109 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 109 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 109 G C -0.136 174.948 174.900 0.306 0.000 0.987 109 G CA 0.614 45.803 45.100 0.149 0.000 0.625 109 G HN 0.473 nan 8.290 nan 0.000 0.532 110 Y N -0.226 120.186 120.300 0.185 0.000 2.609 110 Y HA 0.736 5.285 4.550 -0.000 0.000 0.342 110 Y C -0.553 175.558 175.900 0.351 0.000 1.058 110 Y CA -2.328 55.909 58.100 0.227 0.000 1.055 110 Y CB 0.697 39.270 38.460 0.190 0.000 1.292 110 Y HN 0.002 nan 8.280 nan 0.000 0.476 111 D N 3.262 123.830 120.400 0.280 0.000 2.425 111 D HA 0.051 4.691 4.640 -0.000 0.000 0.247 111 D C -0.186 176.039 176.300 -0.126 0.000 1.147 111 D CA 0.448 54.507 54.000 0.098 0.000 0.879 111 D CB 1.037 41.897 40.800 0.099 0.000 1.179 111 D HN 0.686 nan 8.370 nan 0.000 0.456 112 M N 3.307 122.638 119.600 -0.449 0.000 2.246 112 M HA 0.108 4.588 4.480 -0.000 0.000 0.350 112 M C -2.241 173.780 176.300 -0.464 0.000 1.406 112 M CA -1.072 53.648 55.300 -0.967 0.000 1.089 112 M CB 0.664 32.552 32.600 -1.187 0.000 1.782 112 M HN -0.015 nan 8.290 nan 0.000 0.457 113 P HA 0.032 nan 4.420 nan 0.000 0.272 113 P C 0.314 177.516 177.300 -0.163 0.000 1.223 113 P CA -0.449 62.554 63.100 -0.161 0.000 0.784 113 P CB 0.590 32.235 31.700 -0.091 0.000 0.923 114 C N 2.574 121.855 119.300 -0.032 0.000 2.418 114 C HA -0.192 4.268 4.460 -0.000 0.000 0.280 114 C C 2.348 177.313 174.990 -0.041 0.000 1.223 114 C CA 1.983 61.020 59.018 0.030 0.000 1.736 114 C CB -1.731 26.145 27.740 0.227 0.000 2.056 114 C HN 0.757 nan 8.230 nan 0.000 0.459 115 D N 0.816 121.197 120.400 -0.033 0.000 2.220 115 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 115 D C 2.040 178.147 176.300 -0.322 0.000 1.001 115 D CA 2.064 55.754 54.000 -0.516 0.000 0.875 115 D CB -0.837 39.647 40.800 -0.527 0.000 0.921 115 D HN 0.493 nan 8.370 nan 0.000 0.454 116 V N 0.831 120.588 119.914 -0.261 0.000 2.249 116 V HA -0.172 3.948 4.120 -0.000 0.000 0.239 116 V C 2.570 178.465 176.094 -0.332 0.000 1.038 116 V CA 1.011 63.150 62.300 -0.269 0.000 1.005 116 V CB -0.778 30.869 31.823 -0.292 0.000 0.646 116 V HN 0.148 nan 8.190 nan 0.000 0.455 117 L N 1.403 122.389 121.223 -0.395 0.000 2.123 117 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 117 L C 2.320 178.825 176.870 -0.610 0.000 1.081 117 L CA 2.654 57.206 54.840 -0.481 0.000 0.772 117 L CB -1.279 40.454 42.059 -0.544 0.000 0.890 117 L HN 0.313 nan 8.230 nan 0.000 0.437 118 A N -1.275 121.177 122.820 -0.613 0.000 2.015 118 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 118 A C 2.456 179.821 177.584 -0.364 0.000 1.163 118 A CA 1.688 53.461 52.037 -0.440 0.000 0.646 118 A CB -0.504 18.509 19.000 0.021 0.000 0.806 118 A HN 0.537 nan 8.150 nan 0.000 0.448 119 K N -0.831 119.291 120.400 -0.463 0.000 2.243 119 K HA -0.069 4.250 4.320 -0.000 0.000 0.201 119 K C 2.172 178.542 176.600 -0.384 0.000 1.051 119 K CA 0.827 56.748 56.287 -0.610 0.000 0.970 119 K CB -0.027 32.164 32.500 -0.516 0.000 0.755 119 K HN 0.260 nan 8.250 nan 0.000 0.465 120 R N 0.620 120.939 120.500 -0.300 0.000 2.115 120 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 120 R C 1.918 178.091 176.300 -0.211 0.000 1.100 120 R CA 1.442 57.414 56.100 -0.212 0.000 0.980 120 R CB -0.143 30.055 30.300 -0.170 0.000 0.875 120 R HN 0.161 nan 8.270 nan 0.000 0.445 121 M N -0.587 118.871 119.600 -0.237 0.000 2.248 121 M HA 0.191 4.671 4.480 -0.000 0.000 0.265 121 M C 2.165 178.348 176.300 -0.195 0.000 1.079 121 M CA 1.544 56.729 55.300 -0.191 0.000 1.150 121 M CB -1.156 31.389 32.600 -0.091 0.000 1.366 121 M HN 0.249 nan 8.290 nan 0.000 0.433 122 A N 0.556 123.249 122.820 -0.212 0.000 2.067 122 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 122 A C 1.985 179.446 177.584 -0.205 0.000 1.158 122 A CA 1.513 53.438 52.037 -0.188 0.000 0.661 122 A CB -0.938 17.890 19.000 -0.285 0.000 0.801 122 A HN 0.629 nan 8.150 nan 0.000 0.452 123 N N -0.795 117.765 118.700 -0.233 0.000 2.182 123 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 123 N C 1.473 176.887 175.510 -0.159 0.000 1.036 123 N CA 0.776 53.718 53.050 -0.181 0.000 0.850 123 N CB -0.152 38.232 38.487 -0.172 0.000 1.010 123 N HN 0.255 nan 8.380 nan 0.000 0.432 124 L N 1.295 122.404 121.223 -0.191 0.000 2.089 124 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 124 L C 1.664 178.275 176.870 -0.432 0.000 1.079 124 L CA 1.622 56.321 54.840 -0.236 0.000 0.758 124 L CB -0.508 41.382 42.059 -0.282 0.000 0.891 124 L HN 0.037 nan 8.230 nan 0.000 0.433 125 S N -1.413 114.025 115.700 -0.438 0.000 2.710 125 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 125 S C 1.515 176.067 174.600 -0.080 0.000 0.948 125 S CA -0.047 57.936 58.200 -0.361 0.000 0.949 125 S CB 0.087 63.135 63.200 -0.252 0.000 0.778 125 S HN 0.427 nan 8.310 nan 0.000 0.498 126 Q N 0.980 120.730 119.800 -0.083 0.000 2.581 126 Q HA 0.212 4.551 4.340 -0.000 0.000 0.222 126 Q C 1.788 177.751 176.000 -0.062 0.000 0.904 126 Q CA 0.571 56.345 55.803 -0.048 0.000 0.923 126 Q CB -0.056 28.643 28.738 -0.064 0.000 1.117 126 Q HN 0.544 nan 8.270 nan 0.000 0.618 127 I N 0.286 120.812 120.570 -0.074 0.000 2.226 127 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 127 I C 2.106 178.034 176.117 -0.316 0.000 1.100 127 I CA 1.038 62.263 61.300 -0.125 0.000 1.374 127 I CB -0.681 37.294 38.000 -0.043 0.000 1.057 127 I HN 0.099 nan 8.210 nan 0.000 0.413 128 Y N 1.806 121.853 120.300 -0.422 0.000 2.139 128 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 128 Y C 2.773 178.403 175.900 -0.451 0.000 1.179 128 Y CA 1.969 59.748 58.100 -0.535 0.000 1.161 128 Y CB -0.819 37.607 38.460 -0.057 0.000 0.970 128 Y HN 0.129 nan 8.280 nan 0.000 0.511 129 T N -1.258 113.258 114.554 -0.064 0.000 3.060 129 T HA -0.020 4.330 4.350 -0.000 0.000 0.249 129 T C 1.696 176.335 174.700 -0.101 0.000 1.079 129 T CA 0.562 62.628 62.100 -0.057 0.000 1.013 129 T CB 0.169 69.046 68.868 0.015 0.000 0.975 129 T HN 0.390 nan 8.240 nan 0.000 0.518 130 Q N 0.048 119.768 119.800 -0.134 0.000 2.394 130 Q HA 0.173 4.513 4.340 -0.000 0.000 0.218 130 Q C 2.018 177.948 176.000 -0.116 0.000 0.907 130 Q CA 0.322 56.060 55.803 -0.108 0.000 0.919 130 Q CB 0.285 28.979 28.738 -0.074 0.000 1.051 130 Q HN 0.087 nan 8.270 nan 0.000 0.538 131 R N -0.018 120.378 120.500 -0.174 0.000 2.240 131 R HA 0.224 4.564 4.340 -0.000 0.000 0.203 131 R C 0.584 176.823 176.300 -0.102 0.000 1.011 131 R CA 0.842 56.864 56.100 -0.130 0.000 1.007 131 R CB 0.250 30.464 30.300 -0.144 0.000 0.911 131 R HN 0.315 nan 8.270 nan 0.000 0.468 132 A N 0.039 122.773 122.820 -0.144 0.000 2.925 132 A HA -0.215 4.105 4.320 -0.000 0.000 0.265 132 A C 0.518 178.120 177.584 0.029 0.000 1.419 132 A CA 1.082 53.083 52.037 -0.060 0.000 0.807 132 A CB -2.571 16.414 19.000 -0.026 0.000 1.043 132 A HN 0.567 nan 8.150 nan 0.000 0.600 133 Y N -1.373 118.907 120.300 -0.034 0.000 2.553 133 Y HA 0.574 5.124 4.550 -0.000 0.000 0.303 133 Y C 0.422 176.261 175.900 -0.100 0.000 1.194 133 Y CA 0.026 58.091 58.100 -0.059 0.000 1.305 133 Y CB -0.820 37.607 38.460 -0.056 0.000 1.045 133 Y HN 1.168 nan 8.280 nan 0.000 0.514 134 M N -0.188 119.540 119.600 0.212 0.000 3.122 134 M HA 0.346 4.826 4.480 -0.000 0.000 0.267 134 M C -1.610 174.708 176.300 0.030 0.000 0.971 134 M CA -1.042 54.305 55.300 0.079 0.000 0.788 134 M CB 1.612 34.214 32.600 0.003 0.000 1.611 134 M HN 0.133 nan 8.290 nan 0.000 0.560 135 R N 0.365 120.876 120.500 0.017 0.000 2.441 135 R HA 0.754 5.094 4.340 -0.000 0.000 0.284 135 R C -2.848 173.486 176.300 0.056 0.000 1.070 135 R CA -1.265 54.858 56.100 0.038 0.000 1.047 135 R CB -0.102 30.223 30.300 0.042 0.000 1.016 135 R HN 0.359 nan 8.270 nan 0.000 0.477 136 P HA 0.022 nan 4.420 nan 0.000 0.271 136 P C -0.495 176.876 177.300 0.118 0.000 1.216 136 P CA -0.187 62.999 63.100 0.143 0.000 0.771 136 P CB 0.532 32.304 31.700 0.120 0.000 0.864 137 L N 2.302 123.618 121.223 0.155 0.000 2.455 137 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 137 L C 1.569 178.447 176.870 0.013 0.000 1.174 137 L CA 0.024 54.919 54.840 0.092 0.000 0.869 137 L CB 0.151 42.284 42.059 0.122 0.000 1.130 137 L HN 0.569 nan 8.230 nan 0.000 0.474 138 G N 3.901 112.699 108.800 -0.005 0.000 3.401 138 G HA2 0.383 4.343 3.960 -0.000 0.000 0.251 138 G HA3 0.383 4.343 3.960 -0.000 0.000 0.251 138 G C -0.071 174.771 174.900 -0.096 0.000 0.960 138 G CA -0.013 45.055 45.100 -0.052 0.000 1.900 138 G HN 0.458 nan 8.290 nan 0.000 0.645 139 V N -2.118 117.720 119.914 -0.126 0.000 3.159 139 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 139 V C -0.816 175.181 176.094 -0.162 0.000 1.190 139 V CA -1.618 60.603 62.300 -0.132 0.000 1.037 139 V CB 2.084 33.856 31.823 -0.084 0.000 1.060 139 V HN 0.058 nan 8.190 nan 0.000 0.437 140 I N 2.460 122.947 120.570 -0.139 0.000 2.433 140 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 140 I C -0.830 175.233 176.117 -0.091 0.000 1.001 140 I CA -0.664 60.571 61.300 -0.108 0.000 1.119 140 I CB 1.849 39.794 38.000 -0.093 0.000 1.289 140 I HN 0.498 nan 8.210 nan 0.000 0.438 141 L N 5.600 126.780 121.223 -0.073 0.000 2.322 141 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 141 L C -0.426 176.296 176.870 -0.246 0.000 1.014 141 L CA -0.492 54.226 54.840 -0.203 0.000 0.815 141 L CB 1.710 43.636 42.059 -0.222 0.000 1.247 141 L HN 0.474 nan 8.230 nan 0.000 0.421 142 T N 2.968 117.318 114.554 -0.341 0.000 2.842 142 T HA 0.494 4.843 4.350 -0.000 0.000 0.308 142 T C -0.524 173.975 174.700 -0.334 0.000 1.041 142 T CA -0.259 61.716 62.100 -0.209 0.000 0.964 142 T CB 0.157 68.965 68.868 -0.101 0.000 0.972 142 T HN 0.100 nan 8.240 nan 0.000 0.460 143 F N 3.612 123.614 119.950 0.086 0.000 2.411 143 F HA 0.528 5.055 4.527 -0.000 0.000 0.355 143 F C 0.604 176.427 175.800 0.039 0.000 1.117 143 F CA -0.889 57.145 58.000 0.057 0.000 1.139 143 F CB 0.910 39.972 39.000 0.103 0.000 1.120 143 F HN 0.284 nan 8.300 nan 0.000 0.493 144 V N 0.713 120.695 119.914 0.114 0.000 2.914 144 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 144 V C -0.512 175.606 176.094 0.039 0.000 1.084 144 V CA -0.587 61.758 62.300 0.074 0.000 0.963 144 V CB 1.568 33.434 31.823 0.070 0.000 1.025 144 V HN 0.905 nan 8.190 nan 0.000 0.432 145 S N 1.729 117.481 115.700 0.087 0.000 2.683 145 S HA 0.539 5.009 4.470 -0.000 0.000 0.264 145 S C -1.434 173.234 174.600 0.113 0.000 1.066 145 S CA -0.284 57.975 58.200 0.098 0.000 0.846 145 S CB 1.264 64.502 63.200 0.063 0.000 1.114 145 S HN 1.640 nan 8.310 nan 0.000 0.476 146 V N 2.459 122.442 119.914 0.114 0.000 2.250 146 V HA 0.404 4.523 4.120 -0.000 0.000 0.268 146 V C 0.045 176.190 176.094 0.086 0.000 1.043 146 V CA -0.519 61.841 62.300 0.101 0.000 0.814 146 V CB 0.413 32.297 31.823 0.103 0.000 1.072 146 V HN 0.878 nan 8.190 nan 0.000 0.451 147 D N 3.158 123.609 120.400 0.085 0.000 2.368 147 D HA 0.029 4.669 4.640 -0.000 0.000 0.240 147 D C 1.096 177.438 176.300 0.070 0.000 1.169 147 D CA -0.097 53.950 54.000 0.079 0.000 0.906 147 D CB 1.329 42.183 40.800 0.091 0.000 1.187 147 D HN 0.740 nan 8.370 nan 0.000 0.435 148 E N 0.876 121.115 120.200 0.066 0.000 2.403 148 E HA 0.062 4.412 4.350 -0.000 0.000 0.188 148 E C 0.011 176.638 176.600 0.045 0.000 1.056 148 E CA 0.145 56.578 56.400 0.054 0.000 0.892 148 E CB 0.101 29.833 29.700 0.053 0.000 1.049 148 E HN 0.439 nan 8.360 nan 0.000 0.465 149 E N 0.451 120.681 120.200 0.052 0.000 2.948 149 E HA 0.285 4.635 4.350 -0.000 0.000 0.186 149 E C 0.135 176.767 176.600 0.053 0.000 0.951 149 E CA 0.057 56.483 56.400 0.043 0.000 1.308 149 E CB 0.882 30.605 29.700 0.039 0.000 1.037 149 E HN 0.131 nan 8.360 nan 0.000 0.469 150 L N -1.599 119.661 121.223 0.062 0.000 5.620 150 L HA 0.059 4.399 4.340 -0.000 0.000 0.568 150 L C 1.254 178.167 176.870 0.071 0.000 0.669 150 L CA 0.245 55.126 54.840 0.068 0.000 2.361 150 L CB 0.245 42.358 42.059 0.090 0.000 1.820 150 L HN 0.313 nan 8.230 nan 0.000 0.571 151 G N 1.954 110.798 108.800 0.072 0.000 2.740 151 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.365 151 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.365 151 G C -1.940 173.009 174.900 0.083 0.000 1.135 151 G CA 0.725 45.871 45.100 0.078 0.000 0.948 151 G HN 0.250 nan 8.290 nan 0.000 0.629 152 P HA 0.432 nan 4.420 nan 0.000 0.263 152 P C -0.617 176.708 177.300 0.042 0.000 1.276 152 P CA 0.616 63.764 63.100 0.081 0.000 0.986 152 P CB 1.014 32.778 31.700 0.106 0.000 1.105 153 S N 3.440 119.159 115.700 0.031 0.000 2.500 153 S HA 0.707 5.177 4.470 -0.000 0.000 0.301 153 S C -0.789 173.742 174.600 -0.114 0.000 1.092 153 S CA -0.635 57.535 58.200 -0.050 0.000 1.030 153 S CB 0.590 63.837 63.200 0.078 0.000 1.031 153 S HN 0.196 nan 8.310 nan 0.000 0.483 154 I N 4.091 124.434 120.570 -0.379 0.000 2.571 154 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 154 I C -1.768 174.034 176.117 -0.524 0.000 1.134 154 I CA -0.448 60.694 61.300 -0.263 0.000 1.052 154 I CB 1.565 39.519 38.000 -0.077 0.000 1.237 154 I HN 0.639 nan 8.210 nan 0.000 0.435 155 Y N 4.792 125.219 120.300 0.212 0.000 2.499 155 Y HA 0.518 5.068 4.550 -0.000 0.000 0.347 155 Y C -0.232 175.879 175.900 0.352 0.000 0.987 155 Y CA -0.854 57.387 58.100 0.236 0.000 1.044 155 Y CB 2.466 41.043 38.460 0.195 0.000 1.245 155 Y HN 0.316 nan 8.280 nan 0.000 0.461 156 K N 1.726 122.441 120.400 0.525 0.000 2.578 156 K HA 0.421 4.741 4.320 -0.000 0.000 0.250 156 K C -1.192 175.674 176.600 0.444 0.000 0.955 156 K CA -0.414 56.128 56.287 0.426 0.000 0.825 156 K CB 1.764 34.464 32.500 0.333 0.000 1.151 156 K HN 0.739 nan 8.250 nan 0.000 0.432 157 T N 1.818 116.611 114.554 0.399 0.000 2.929 157 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 157 T C -0.788 174.039 174.700 0.211 0.000 1.014 157 T CA -0.382 61.928 62.100 0.351 0.000 1.051 157 T CB 1.019 70.077 68.868 0.316 0.000 1.028 157 T HN 0.776 nan 8.240 nan 0.000 0.485 158 D N 2.279 122.800 120.400 0.202 0.000 2.585 158 D HA 0.507 5.147 4.640 -0.000 0.000 0.254 158 D C -2.231 174.068 176.300 -0.002 0.000 1.067 158 D CA -1.846 52.184 54.000 0.049 0.000 1.090 158 D CB 0.534 41.417 40.800 0.139 0.000 1.408 158 D HN 0.168 nan 8.370 nan 0.000 0.554 159 P HA -0.007 nan 4.420 nan 0.000 0.218 159 P C 0.921 178.289 177.300 0.114 0.000 1.148 159 P CA 2.011 65.039 63.100 -0.120 0.000 0.822 159 P CB 0.007 31.485 31.700 -0.370 0.000 0.784 160 A N -0.857 122.155 122.820 0.320 0.000 2.235 160 A HA 0.386 4.706 4.320 -0.000 0.000 0.208 160 A C 1.364 179.082 177.584 0.224 0.000 1.172 160 A CA 0.691 52.927 52.037 0.331 0.000 0.786 160 A CB -1.365 17.886 19.000 0.418 0.000 0.804 160 A HN 0.238 nan 8.150 nan 0.000 0.479 161 G N -1.876 107.030 108.800 0.178 0.000 2.291 161 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.271 161 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.271 161 G C -0.328 174.653 174.900 0.135 0.000 1.099 161 G CA 0.345 45.502 45.100 0.094 0.000 0.919 161 G HN 0.663 nan 8.290 nan 0.000 0.496 162 Y N -0.103 120.280 120.300 0.138 0.000 2.598 162 Y HA 0.818 5.368 4.550 -0.000 0.000 0.340 162 Y C -0.040 176.051 175.900 0.318 0.000 1.038 162 Y CA -1.123 57.101 58.100 0.206 0.000 1.100 162 Y CB 1.639 40.226 38.460 0.212 0.000 1.281 162 Y HN 0.998 nan 8.280 nan 0.000 0.488 163 Y N 1.202 121.647 120.300 0.241 0.000 2.774 163 Y HA 0.655 5.205 4.550 -0.000 0.000 0.346 163 Y C -2.207 173.818 175.900 0.209 0.000 1.222 163 Y CA -1.454 56.805 58.100 0.264 0.000 1.088 163 Y CB 0.281 38.808 38.460 0.112 0.000 1.354 163 Y HN 0.826 nan 8.280 nan 0.000 0.455 164 V N -0.116 119.599 119.914 -0.333 0.000 3.268 164 V HA 0.718 4.838 4.120 -0.000 0.000 0.270 164 V C -0.876 175.157 176.094 -0.103 0.000 1.845 164 V CA -0.281 61.748 62.300 -0.452 0.000 1.004 164 V CB 1.504 33.192 31.823 -0.225 0.000 1.290 164 V HN 1.766 nan 8.190 nan 0.000 0.477 165 G N 0.896 109.625 108.800 -0.117 0.000 2.367 165 G HA2 0.647 4.607 3.960 -0.000 0.000 0.314 165 G HA3 0.647 4.607 3.960 -0.000 0.000 0.314 165 G C -1.901 172.727 174.900 -0.454 0.000 1.130 165 G CA -0.179 44.800 45.100 -0.201 0.000 0.864 165 G HN 0.637 nan 8.290 nan 0.000 0.486 166 Y N 0.105 120.277 120.300 -0.214 0.000 2.391 166 Y HA 0.270 4.820 4.550 -0.000 0.000 0.341 166 Y C 1.446 177.259 175.900 -0.146 0.000 0.965 166 Y CA -1.150 56.869 58.100 -0.135 0.000 1.067 166 Y CB 2.559 40.959 38.460 -0.099 0.000 1.199 166 Y HN 0.677 nan 8.280 nan 0.000 0.450 167 K N 1.588 122.021 120.400 0.055 0.000 2.439 167 K HA 0.532 4.852 4.320 -0.000 0.000 0.197 167 K C -0.217 176.390 176.600 0.012 0.000 1.041 167 K CA 0.869 57.169 56.287 0.023 0.000 0.970 167 K CB 0.440 32.955 32.500 0.026 0.000 0.773 167 K HN 0.534 nan 8.250 nan 0.000 0.479 168 A N 0.279 123.095 122.820 -0.007 0.000 1.756 168 A HA 0.200 4.520 4.320 -0.000 0.000 0.245 168 A C -0.838 176.673 177.584 -0.122 0.000 0.947 168 A CA -0.600 51.406 52.037 -0.051 0.000 0.722 168 A CB 0.290 19.243 19.000 -0.079 0.000 0.686 168 A HN 0.104 nan 8.150 nan 0.000 0.328 169 T N 0.258 114.705 114.554 -0.179 0.000 2.773 169 T HA 0.996 5.346 4.350 -0.000 0.000 0.278 169 T C -0.184 174.365 174.700 -0.251 0.000 1.011 169 T CA 0.390 62.272 62.100 -0.363 0.000 1.014 169 T CB 1.554 69.837 68.868 -0.974 0.000 1.293 169 T HN 2.388 nan 8.240 nan 0.000 0.554 170 A N 0.654 123.313 122.820 -0.269 0.000 2.515 170 A HA 0.841 5.161 4.320 -0.000 0.000 0.296 170 A C -1.005 176.484 177.584 -0.159 0.000 1.094 170 A CA -0.608 51.331 52.037 -0.164 0.000 0.718 170 A CB 1.798 20.732 19.000 -0.110 0.000 1.307 170 A HN 0.814 nan 8.150 nan 0.000 0.408 171 T N -0.351 114.139 114.554 -0.106 0.000 3.097 171 T HA 0.767 5.117 4.350 -0.000 0.000 0.332 171 T C -0.069 174.596 174.700 -0.059 0.000 1.269 171 T CA 0.068 62.118 62.100 -0.083 0.000 1.076 171 T CB 1.540 70.354 68.868 -0.090 0.000 1.209 171 T HN 2.415 nan 8.240 nan 0.000 0.474 172 G N 2.338 111.113 108.800 -0.042 0.000 2.350 172 G HA2 0.320 4.280 3.960 -0.000 0.000 0.276 172 G HA3 0.320 4.280 3.960 -0.000 0.000 0.276 172 G C -2.812 172.079 174.900 -0.015 0.000 1.313 172 G CA -0.709 44.373 45.100 -0.032 0.000 0.903 172 G HN 0.466 nan 8.290 nan 0.000 0.490 173 P HA 0.212 nan 4.420 nan 0.000 0.245 173 P C 0.064 177.364 177.300 -0.001 0.000 1.212 173 P CA 0.836 63.936 63.100 -0.000 0.000 0.774 173 P CB 0.260 31.962 31.700 0.002 0.000 0.999 174 K N 0.222 120.618 120.400 -0.006 0.000 2.762 174 K HA 0.225 4.545 4.320 -0.000 0.000 0.180 174 K C 0.780 177.369 176.600 -0.018 0.000 1.067 174 K CA -0.296 55.986 56.287 -0.008 0.000 0.973 174 K CB 0.813 33.311 32.500 -0.004 0.000 1.290 174 K HN 0.063 nan 8.250 nan 0.000 0.604 175 Q N 0.530 120.320 119.800 -0.017 0.000 1.813 175 Q HA -0.161 4.179 4.340 -0.000 0.000 0.261 175 Q C 1.567 177.550 176.000 -0.028 0.000 0.975 175 Q CA 1.423 57.209 55.803 -0.027 0.000 0.881 175 Q CB -0.089 28.638 28.738 -0.018 0.000 0.924 175 Q HN 0.333 nan 8.270 nan 0.000 0.425 176 Q N 0.995 120.784 119.800 -0.018 0.000 2.142 176 Q HA -0.248 4.092 4.340 -0.000 0.000 0.213 176 Q C 1.777 177.768 176.000 -0.016 0.000 1.004 176 Q CA 2.314 58.109 55.803 -0.014 0.000 0.883 176 Q CB -0.328 28.406 28.738 -0.006 0.000 0.939 176 Q HN 0.344 nan 8.270 nan 0.000 0.413 177 E N -0.206 119.983 120.200 -0.018 0.000 2.013 177 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 177 E C 2.000 178.577 176.600 -0.037 0.000 1.018 177 E CA 1.753 58.139 56.400 -0.024 0.000 0.834 177 E CB -0.555 29.132 29.700 -0.023 0.000 0.770 177 E HN 0.468 nan 8.360 nan 0.000 0.459 178 I N 0.883 121.429 120.570 -0.040 0.000 2.399 178 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 178 I C 2.007 178.097 176.117 -0.044 0.000 1.146 178 I CA 1.250 62.520 61.300 -0.050 0.000 1.412 178 I CB -0.594 37.381 38.000 -0.041 0.000 1.076 178 I HN 0.144 nan 8.210 nan 0.000 0.432 179 T N 0.239 114.769 114.554 -0.039 0.000 2.684 179 T HA -0.130 4.220 4.350 -0.000 0.000 0.253 179 T C 2.080 176.777 174.700 -0.005 0.000 1.057 179 T CA 2.181 64.260 62.100 -0.036 0.000 1.162 179 T CB -0.518 68.327 68.868 -0.038 0.000 0.868 179 T HN 0.529 nan 8.240 nan 0.000 0.409 180 T N 2.178 116.735 114.554 0.004 0.000 2.653 180 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 180 T C 1.890 176.624 174.700 0.056 0.000 1.035 180 T CA 1.665 63.783 62.100 0.030 0.000 1.154 180 T CB -0.870 68.010 68.868 0.021 0.000 0.862 180 T HN 0.368 nan 8.240 nan 0.000 0.441 181 N N 1.824 120.535 118.700 0.018 0.000 2.184 181 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 181 N C 1.827 177.430 175.510 0.155 0.000 1.011 181 N CA 1.563 54.612 53.050 -0.001 0.000 0.867 181 N CB -0.378 38.014 38.487 -0.159 0.000 0.993 181 N HN 0.574 nan 8.380 nan 0.000 0.433 182 L N 0.145 121.470 121.223 0.170 0.000 2.249 182 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 182 L C 2.168 179.241 176.870 0.339 0.000 1.090 182 L CA 0.468 55.502 54.840 0.323 0.000 0.802 182 L CB -0.383 41.732 42.059 0.092 0.000 0.947 182 L HN 0.059 nan 8.230 nan 0.000 0.453 183 E N 0.785 121.094 120.200 0.182 0.000 2.204 183 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 183 E C 1.531 178.277 176.600 0.243 0.000 0.990 183 E CA 1.086 57.591 56.400 0.175 0.000 0.821 183 E CB -0.103 29.655 29.700 0.096 0.000 0.750 183 E HN 0.597 nan 8.360 nan 0.000 0.477 184 N N -0.447 118.405 118.700 0.254 0.000 2.415 184 N HA -0.099 4.640 4.740 -0.000 0.000 0.176 184 N C 1.810 177.492 175.510 0.287 0.000 1.042 184 N CA 0.147 53.331 53.050 0.223 0.000 0.902 184 N CB 0.118 38.706 38.487 0.168 0.000 0.986 184 N HN 0.144 nan 8.380 nan 0.000 0.447 185 H N 0.067 119.332 119.070 0.326 0.000 2.482 185 H HA 0.056 4.612 4.556 -0.000 0.000 0.286 185 H C 0.988 176.435 175.328 0.198 0.000 1.017 185 H CA 1.009 57.229 56.048 0.286 0.000 1.322 185 H CB 0.096 30.094 29.762 0.394 0.000 1.426 185 H HN 0.138 nan 8.280 nan 0.000 0.546 186 F N 1.321 121.492 119.950 0.368 0.000 2.619 186 F HA 0.133 4.660 4.527 -0.000 0.000 0.293 186 F C 2.545 178.425 175.800 0.133 0.000 1.119 186 F CA 0.443 58.598 58.000 0.259 0.000 1.445 186 F CB 0.028 39.153 39.000 0.208 0.000 1.119 186 F HN 0.118 nan 8.300 nan 0.000 0.573 187 K N 0.889 121.456 120.400 0.278 0.000 2.283 187 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 187 K C 1.468 178.119 176.600 0.085 0.000 1.048 187 K CA 1.222 57.605 56.287 0.159 0.000 0.948 187 K CB 0.109 32.691 32.500 0.138 0.000 0.742 187 K HN 0.240 nan 8.250 nan 0.000 0.458 188 K N 0.466 120.893 120.400 0.045 0.000 2.057 188 K HA -0.016 4.304 4.320 -0.000 0.000 0.209 188 K C 2.117 178.685 176.600 -0.053 0.000 1.028 188 K CA 1.104 57.377 56.287 -0.024 0.000 0.950 188 K CB -0.251 32.200 32.500 -0.082 0.000 0.784 188 K HN 0.168 nan 8.250 nan 0.000 0.448 189 S N 1.749 117.373 115.700 -0.126 0.000 2.512 189 S HA -0.164 4.306 4.470 -0.000 0.000 0.253 189 S C 0.692 175.262 174.600 -0.050 0.000 0.984 189 S CA 1.035 59.157 58.200 -0.130 0.000 0.962 189 S CB -0.452 62.608 63.200 -0.232 0.000 0.747 189 S HN 0.164 nan 8.310 nan 0.000 0.525 190 K N 0.225 120.623 120.400 -0.003 0.000 3.184 190 K HA -0.222 4.098 4.320 -0.000 0.000 0.301 190 K C 0.495 177.122 176.600 0.044 0.000 1.170 190 K CA 1.531 57.838 56.287 0.033 0.000 0.897 190 K CB -2.411 30.100 32.500 0.018 0.000 1.218 190 K HN 0.903 nan 8.250 nan 0.000 0.441 191 I N -2.355 118.240 120.570 0.042 0.000 3.217 191 I HA 0.346 4.516 4.170 -0.000 0.000 0.308 191 I C 0.792 176.995 176.117 0.144 0.000 1.091 191 I CA -0.670 60.671 61.300 0.068 0.000 1.013 191 I CB 1.294 39.360 38.000 0.110 0.000 1.250 191 I HN -0.146 nan 8.210 nan 0.000 0.496 192 D N -0.087 120.382 120.400 0.116 0.000 2.559 192 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 192 D C -0.255 176.244 176.300 0.332 0.000 1.226 192 D CA -0.064 54.068 54.000 0.221 0.000 0.830 192 D CB -0.511 40.328 40.800 0.065 0.000 1.028 192 D HN 0.935 nan 8.370 nan 0.000 0.492 193 H N -2.794 116.369 119.070 0.155 0.000 3.003 193 H HA 0.390 4.946 4.556 -0.000 0.000 0.327 193 H C -1.151 174.110 175.328 -0.111 0.000 1.353 193 H CA -1.315 54.794 56.048 0.103 0.000 1.142 193 H CB 0.517 30.312 29.762 0.055 0.000 1.864 193 H HN -0.250 nan 8.280 nan 0.000 0.529 194 I N 1.813 122.293 120.570 -0.150 0.000 2.474 194 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 194 I C 0.327 176.177 176.117 -0.445 0.000 1.048 194 I CA 0.183 61.236 61.300 -0.412 0.000 1.383 194 I CB 0.727 38.420 38.000 -0.511 0.000 1.412 194 I HN 0.670 nan 8.210 nan 0.000 0.531 195 N N 4.351 122.814 118.700 -0.395 0.000 2.419 195 N HA 0.402 5.142 4.740 -0.000 0.000 0.277 195 N C -0.922 174.464 175.510 -0.208 0.000 1.006 195 N CA -0.191 52.663 53.050 -0.327 0.000 0.923 195 N CB 1.004 39.339 38.487 -0.254 0.000 1.140 195 N HN 0.560 nan 8.380 nan 0.000 0.488 196 E N 1.802 121.907 120.200 -0.158 0.000 2.584 196 E HA 0.062 4.412 4.350 -0.000 0.000 0.295 196 E C -0.854 175.710 176.600 -0.061 0.000 1.109 196 E CA -0.346 55.996 56.400 -0.096 0.000 0.900 196 E CB 0.590 30.240 29.700 -0.084 0.000 1.195 196 E HN 0.472 nan 8.360 nan 0.000 0.433 197 E N 0.458 120.631 120.200 -0.045 0.000 2.152 197 E HA 0.112 4.462 4.350 -0.000 0.000 0.192 197 E C 0.118 176.718 176.600 0.001 0.000 0.983 197 E CA 1.272 57.659 56.400 -0.021 0.000 0.818 197 E CB 0.207 29.892 29.700 -0.025 0.000 0.758 197 E HN 0.402 nan 8.360 nan 0.000 0.467 198 S N -0.751 114.932 115.700 -0.027 0.000 2.570 198 S HA 0.236 4.706 4.470 -0.000 0.000 0.286 198 S C 0.891 175.479 174.600 -0.020 0.000 1.099 198 S CA -0.937 57.242 58.200 -0.035 0.000 0.913 198 S CB 0.555 63.639 63.200 -0.194 0.000 1.085 198 S HN 0.298 nan 8.310 nan 0.000 0.480 199 W N 1.690 123.026 121.300 0.060 0.000 2.311 199 W HA -0.177 4.482 4.660 -0.000 0.000 0.326 199 W C 1.028 177.590 176.519 0.072 0.000 1.239 199 W CA 1.829 59.225 57.345 0.085 0.000 1.258 199 W CB -1.977 27.581 29.460 0.163 0.000 1.165 199 W HN 0.871 nan 8.180 nan 0.000 0.466 200 E N 0.817 120.601 120.200 -0.693 0.000 2.246 200 E HA -0.312 4.038 4.350 -0.000 0.000 0.232 200 E C 2.077 178.562 176.600 -0.191 0.000 1.087 200 E CA 2.938 58.938 56.400 -0.667 0.000 0.964 200 E CB -0.485 28.646 29.700 -0.947 0.000 0.827 200 E HN 0.100 nan 8.360 nan 0.000 0.476 201 K N 0.303 120.604 120.400 -0.165 0.000 2.097 201 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 201 K C 2.245 178.876 176.600 0.052 0.000 1.049 201 K CA 1.046 57.304 56.287 -0.048 0.000 0.933 201 K CB -0.336 32.128 32.500 -0.060 0.000 0.717 201 K HN 0.117 nan 8.250 nan 0.000 0.442 202 V N 1.083 121.043 119.914 0.076 0.000 2.261 202 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 202 V C 2.554 178.777 176.094 0.216 0.000 1.047 202 V CA 1.446 63.825 62.300 0.133 0.000 1.015 202 V CB -0.772 31.122 31.823 0.118 0.000 0.642 202 V HN -0.065 nan 8.190 nan 0.000 0.446 203 V N 0.619 120.648 119.914 0.191 0.000 2.233 203 V HA -0.410 3.710 4.120 -0.000 0.000 0.252 203 V C 2.499 178.679 176.094 0.144 0.000 1.063 203 V CA 2.657 65.058 62.300 0.169 0.000 1.032 203 V CB -1.059 30.869 31.823 0.175 0.000 0.645 203 V HN 0.650 nan 8.190 nan 0.000 0.446 204 E N -0.545 119.725 120.200 0.117 0.000 2.147 204 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 204 E C 1.997 178.668 176.600 0.118 0.000 1.005 204 E CA 1.822 58.277 56.400 0.092 0.000 0.810 204 E CB -0.382 29.355 29.700 0.062 0.000 0.736 204 E HN 0.700 nan 8.360 nan 0.000 0.460 205 F N 1.421 121.391 119.950 0.033 0.000 2.171 205 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 205 F C 2.165 178.006 175.800 0.067 0.000 1.090 205 F CA 1.309 59.328 58.000 0.031 0.000 1.293 205 F CB -0.197 38.802 39.000 -0.001 0.000 1.013 205 F HN -0.043 nan 8.300 nan 0.000 0.486 206 A N 1.238 124.144 122.820 0.142 0.000 1.832 206 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 206 A C 2.233 179.813 177.584 -0.007 0.000 1.200 206 A CA 1.854 53.929 52.037 0.064 0.000 0.610 206 A CB -1.298 17.785 19.000 0.139 0.000 0.842 206 A HN 0.438 nan 8.150 nan 0.000 0.444 207 I N -0.235 120.350 120.570 0.026 0.000 2.091 207 I HA -0.360 3.810 4.170 -0.000 0.000 0.240 207 I C 2.621 178.774 176.117 0.060 0.000 1.046 207 I CA 2.065 63.396 61.300 0.051 0.000 1.306 207 I CB -1.376 36.663 38.000 0.066 0.000 1.018 207 I HN 0.294 nan 8.210 nan 0.000 0.404 208 T N -0.849 113.709 114.554 0.007 0.000 2.570 208 T HA -0.314 4.036 4.350 -0.000 0.000 0.266 208 T C 1.756 176.435 174.700 -0.035 0.000 1.071 208 T CA 2.096 64.183 62.100 -0.022 0.000 1.172 208 T CB -0.516 68.310 68.868 -0.070 0.000 0.864 208 T HN 0.368 nan 8.240 nan 0.000 0.421 209 H N -0.172 118.703 119.070 -0.324 0.000 2.562 209 H HA 0.322 4.878 4.556 -0.000 0.000 0.274 209 H C 1.522 176.765 175.328 -0.142 0.000 1.038 209 H CA 0.444 56.298 56.048 -0.324 0.000 1.161 209 H CB -0.135 29.209 29.762 -0.697 0.000 1.318 209 H HN 0.360 nan 8.280 nan 0.000 0.617 210 M N -1.703 117.874 119.600 -0.039 0.000 2.971 210 M HA 0.113 4.593 4.480 -0.000 0.000 0.238 210 M C 1.402 177.736 176.300 0.057 0.000 1.582 210 M CA 0.562 55.865 55.300 0.005 0.000 1.223 210 M CB 0.282 32.921 32.600 0.065 0.000 1.238 210 M HN 0.148 nan 8.290 nan 0.000 0.568 211 I N 1.409 122.055 120.570 0.127 0.000 2.300 211 I HA -0.370 3.800 4.170 -0.000 0.000 0.252 211 I C 1.632 177.727 176.117 -0.038 0.000 1.119 211 I CA 1.469 62.794 61.300 0.041 0.000 1.384 211 I CB -0.799 37.194 38.000 -0.013 0.000 1.062 211 I HN 0.446 nan 8.210 nan 0.000 0.426 212 D N 0.862 121.230 120.400 -0.052 0.000 2.123 212 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 212 D C 2.159 178.405 176.300 -0.089 0.000 0.992 212 D CA 1.779 55.730 54.000 -0.083 0.000 0.833 212 D CB 0.171 40.892 40.800 -0.132 0.000 0.954 212 D HN 0.428 nan 8.370 nan 0.000 0.455 213 A N -0.010 122.753 122.820 -0.094 0.000 1.984 213 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 213 A C 2.328 179.890 177.584 -0.036 0.000 1.173 213 A CA 0.307 52.300 52.037 -0.073 0.000 0.673 213 A CB -0.234 18.715 19.000 -0.085 0.000 0.830 213 A HN 0.139 nan 8.150 nan 0.000 0.453 214 L N -1.405 119.809 121.223 -0.015 0.000 2.102 214 L HA 0.247 4.587 4.340 -0.000 0.000 0.202 214 L C 1.536 178.380 176.870 -0.044 0.000 1.076 214 L CA 0.817 55.655 54.840 -0.003 0.000 0.761 214 L CB -0.431 41.664 42.059 0.060 0.000 0.921 214 L HN 0.535 nan 8.230 nan 0.000 0.444 215 G N 0.838 109.592 108.800 -0.076 0.000 2.467 215 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 215 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 215 G C -0.126 174.685 174.900 -0.149 0.000 1.127 215 G CA -0.017 45.025 45.100 -0.096 0.000 0.924 215 G HN 0.248 nan 8.290 nan 0.000 0.499 216 T N -0.811 113.588 114.554 -0.259 0.000 2.957 216 T HA 0.484 4.834 4.350 -0.000 0.000 0.336 216 T C -0.714 173.583 174.700 -0.671 0.000 1.462 216 T CA -0.546 61.320 62.100 -0.390 0.000 1.073 216 T CB 2.244 70.887 68.868 -0.376 0.000 1.319 216 T HN 0.509 nan 8.240 nan 0.000 0.485 217 E N 1.039 120.935 120.200 -0.507 0.000 2.319 217 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 217 E C -1.467 174.799 176.600 -0.557 0.000 1.050 217 E CA -0.323 55.807 56.400 -0.449 0.000 0.878 217 E CB 0.407 29.990 29.700 -0.195 0.000 1.066 217 E HN 0.365 nan 8.360 nan 0.000 0.406 218 F N 1.194 121.135 119.950 -0.014 0.000 2.561 218 F HA 0.513 5.040 4.527 -0.000 0.000 0.321 218 F C 0.620 176.413 175.800 -0.012 0.000 1.065 218 F CA -0.597 57.395 58.000 -0.014 0.000 0.934 218 F CB 1.755 40.746 39.000 -0.015 0.000 1.215 218 F HN 0.560 nan 8.300 nan 0.000 0.471 219 S N 0.329 116.146 115.700 0.195 0.000 2.855 219 S HA 0.500 4.970 4.470 -0.000 0.000 0.308 219 S C -0.527 174.115 174.600 0.071 0.000 1.077 219 S CA -0.974 57.284 58.200 0.097 0.000 0.896 219 S CB 1.048 64.284 63.200 0.060 0.000 1.339 219 S HN 0.590 nan 8.310 nan 0.000 0.602 220 K N 0.751 121.173 120.400 0.038 0.000 3.006 220 K HA 0.435 4.755 4.320 -0.000 0.000 0.262 220 K C 0.051 176.652 176.600 0.002 0.000 1.289 220 K CA -0.317 55.979 56.287 0.015 0.000 1.245 220 K CB -0.611 31.895 32.500 0.010 0.000 1.614 220 K HN 0.483 nan 8.250 nan 0.000 0.322 221 N N 0.405 119.108 118.700 0.005 0.000 2.034 221 N HA -0.074 4.666 4.740 -0.000 0.000 0.286 221 N C -0.461 175.048 175.510 -0.002 0.000 1.316 221 N CA 0.292 53.337 53.050 -0.009 0.000 0.854 221 N CB 0.402 38.888 38.487 -0.001 0.000 1.582 221 N HN 0.271 nan 8.380 nan 0.000 0.719 222 D N 0.673 121.094 120.400 0.035 0.000 2.354 222 D HA 0.248 4.888 4.640 -0.000 0.000 0.209 222 D C 0.985 177.240 176.300 -0.075 0.000 1.015 222 D CA 0.436 54.479 54.000 0.073 0.000 0.867 222 D CB 1.489 42.459 40.800 0.283 0.000 0.933 222 D HN 0.329 nan 8.370 nan 0.000 0.520 223 L N -0.440 120.695 121.223 -0.147 0.000 2.242 223 L HA 0.535 4.875 4.340 -0.000 0.000 0.261 223 L C -0.306 176.458 176.870 -0.178 0.000 1.052 223 L CA -0.856 53.820 54.840 -0.274 0.000 0.972 223 L CB 1.990 43.834 42.059 -0.360 0.000 1.562 223 L HN -0.226 nan 8.230 nan 0.000 0.509 224 E N 0.110 120.200 120.200 -0.184 0.000 2.830 224 E HA 0.458 4.807 4.350 -0.000 0.000 0.333 224 E C -2.311 174.203 176.600 -0.143 0.000 0.974 224 E CA -0.282 56.027 56.400 -0.151 0.000 0.819 224 E CB 2.035 31.646 29.700 -0.148 0.000 1.293 224 E HN 0.272 nan 8.360 nan 0.000 0.419 225 V N 1.907 121.734 119.914 -0.145 0.000 3.114 225 V HA 0.911 5.031 4.120 -0.000 0.000 0.308 225 V C 0.142 176.103 176.094 -0.221 0.000 1.168 225 V CA -0.173 62.042 62.300 -0.142 0.000 1.015 225 V CB 2.177 33.935 31.823 -0.108 0.000 1.050 225 V HN 0.735 nan 8.190 nan 0.000 0.433 226 G N 0.621 109.292 108.800 -0.214 0.000 2.672 226 G HA2 0.787 4.746 3.960 -0.000 0.000 0.292 226 G HA3 0.787 4.746 3.960 -0.000 0.000 0.292 226 G C -1.821 172.883 174.900 -0.327 0.000 1.375 226 G CA -0.619 44.236 45.100 -0.407 0.000 0.890 226 G HN 0.689 nan 8.290 nan 0.000 0.476 227 V N -0.679 118.875 119.914 -0.600 0.000 3.188 227 V HA 0.874 4.994 4.120 -0.000 0.000 0.305 227 V C -0.241 175.961 176.094 0.179 0.000 1.232 227 V CA -0.813 61.395 62.300 -0.153 0.000 1.043 227 V CB 1.913 33.638 31.823 -0.164 0.000 1.068 227 V HN 1.438 nan 8.190 nan 0.000 0.439 228 A N 1.058 124.093 122.820 0.359 0.000 2.343 228 A HA 0.885 5.205 4.320 -0.000 0.000 0.316 228 A C -0.020 177.691 177.584 0.213 0.000 1.104 228 A CA 0.111 52.386 52.037 0.395 0.000 0.768 228 A CB 1.576 20.811 19.000 0.391 0.000 1.213 228 A HN 1.137 nan 8.150 nan 0.000 0.456 229 T N -0.759 113.845 114.554 0.083 0.000 2.849 229 T HA 0.509 4.858 4.350 -0.000 0.000 0.272 229 T C 0.301 175.018 174.700 0.027 0.000 1.046 229 T CA -0.463 61.632 62.100 -0.008 0.000 0.983 229 T CB 0.271 69.014 68.868 -0.209 0.000 1.721 229 T HN 0.456 nan 8.240 nan 0.000 0.594 230 K N 1.990 122.393 120.400 0.005 0.000 2.054 230 K HA 0.136 4.456 4.320 -0.000 0.000 0.242 230 K C -0.753 175.856 176.600 0.015 0.000 1.157 230 K CA 0.139 56.440 56.287 0.023 0.000 1.079 230 K CB -1.876 30.636 32.500 0.019 0.000 1.331 230 K HN 0.580 nan 8.250 nan 0.000 0.317 231 D N 2.434 122.857 120.400 0.039 0.000 3.437 231 D HA -0.196 4.444 4.640 -0.000 0.000 0.243 231 D C -0.886 175.428 176.300 0.023 0.000 1.104 231 D CA 0.814 54.841 54.000 0.046 0.000 1.009 231 D CB -0.464 40.362 40.800 0.043 0.000 0.937 231 D HN 0.499 nan 8.370 nan 0.000 0.417 232 K N 1.637 122.058 120.400 0.036 0.000 2.318 232 K HA 0.141 4.461 4.320 -0.000 0.000 0.288 232 K C -1.541 175.078 176.600 0.031 0.000 1.661 232 K CA -0.455 55.825 56.287 -0.011 0.000 0.879 232 K CB -0.347 32.068 32.500 -0.143 0.000 1.414 232 K HN 0.089 nan 8.250 nan 0.000 0.435 233 F N 5.210 125.188 119.950 0.047 0.000 2.495 233 F HA 0.576 5.103 4.527 -0.000 0.000 0.365 233 F C -0.622 175.339 175.800 0.268 0.000 1.090 233 F CA -0.035 58.069 58.000 0.173 0.000 1.235 233 F CB 0.355 39.430 39.000 0.125 0.000 1.119 233 F HN 0.255 nan 8.300 nan 0.000 0.562 234 F N 2.464 121.847 119.950 -0.945 0.000 2.601 234 F HA 0.604 5.131 4.527 -0.000 0.000 0.309 234 F C -0.899 174.405 175.800 -0.827 0.000 1.089 234 F CA -1.993 55.586 58.000 -0.702 0.000 0.940 234 F CB 0.263 38.996 39.000 -0.446 0.000 1.273 234 F HN 0.427 nan 8.300 nan 0.000 0.450 235 T N 1.011 115.234 114.554 -0.552 0.000 2.845 235 T HA 0.622 4.972 4.350 -0.000 0.000 0.288 235 T C -0.138 174.284 174.700 -0.463 0.000 0.980 235 T CA -0.742 61.059 62.100 -0.499 0.000 1.071 235 T CB 1.055 69.776 68.868 -0.244 0.000 0.941 235 T HN 0.790 nan 8.240 nan 0.000 0.487 236 L N 3.333 124.282 121.223 -0.457 0.000 2.455 236 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 236 L C 1.087 177.853 176.870 -0.173 0.000 1.174 236 L CA -0.472 54.176 54.840 -0.320 0.000 0.869 236 L CB 0.544 42.455 42.059 -0.246 0.000 1.130 236 L HN 0.865 nan 8.230 nan 0.000 0.474 237 S N 2.100 117.738 115.700 -0.103 0.000 2.580 237 S HA 0.060 4.530 4.470 -0.000 0.000 0.261 237 S C 1.098 175.668 174.600 -0.050 0.000 1.366 237 S CA -0.081 58.085 58.200 -0.056 0.000 0.996 237 S CB 1.048 64.241 63.200 -0.012 0.000 0.902 237 S HN 0.765 nan 8.310 nan 0.000 0.566 238 A N 1.275 124.071 122.820 -0.039 0.000 1.826 238 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 238 A C 2.087 179.660 177.584 -0.018 0.000 1.212 238 A CA 0.906 52.922 52.037 -0.035 0.000 0.605 238 A CB -0.762 18.220 19.000 -0.030 0.000 0.861 238 A HN 0.780 nan 8.150 nan 0.000 0.447 239 E N 0.119 120.315 120.200 -0.007 0.000 2.077 239 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 239 E C 1.823 178.430 176.600 0.013 0.000 0.989 239 E CA 0.985 57.387 56.400 0.004 0.000 0.800 239 E CB -0.494 29.211 29.700 0.008 0.000 0.746 239 E HN 0.559 nan 8.360 nan 0.000 0.452 240 N N 1.144 119.855 118.700 0.019 0.000 2.272 240 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 240 N C 1.812 177.346 175.510 0.039 0.000 1.014 240 N CA 0.534 53.609 53.050 0.042 0.000 0.870 240 N CB -0.112 38.414 38.487 0.065 0.000 0.975 240 N HN 0.222 nan 8.380 nan 0.000 0.433 241 I N 0.489 121.067 120.570 0.013 0.000 2.614 241 I HA -0.174 3.996 4.170 -0.000 0.000 0.258 241 I C 2.065 178.192 176.117 0.017 0.000 1.189 241 I CA 0.631 61.935 61.300 0.007 0.000 1.462 241 I CB -0.083 37.902 38.000 -0.026 0.000 1.092 241 I HN 0.063 nan 8.210 nan 0.000 0.442 242 E N 1.216 121.427 120.200 0.018 0.000 2.150 242 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 242 E C 1.887 178.502 176.600 0.024 0.000 0.985 242 E CA 1.066 57.480 56.400 0.022 0.000 0.814 242 E CB 0.080 29.791 29.700 0.017 0.000 0.752 242 E HN 0.265 nan 8.360 nan 0.000 0.466 243 E N 0.519 120.734 120.200 0.025 0.000 2.002 243 E HA -0.220 4.130 4.350 -0.000 0.000 0.213 243 E C 2.056 178.665 176.600 0.015 0.000 1.024 243 E CA 1.390 57.802 56.400 0.020 0.000 0.876 243 E CB -0.456 29.261 29.700 0.027 0.000 0.799 243 E HN 0.080 nan 8.360 nan 0.000 0.497 244 R N 0.615 121.124 120.500 0.016 0.000 2.226 244 R HA -0.148 4.192 4.340 -0.000 0.000 0.246 244 R C 2.168 178.481 176.300 0.022 0.000 1.161 244 R CA 0.413 56.519 56.100 0.010 0.000 0.997 244 R CB -0.738 29.573 30.300 0.019 0.000 0.870 244 R HN 0.153 nan 8.270 nan 0.000 0.465 245 L N -0.531 120.710 121.223 0.030 0.000 2.093 245 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 245 L C 1.719 178.607 176.870 0.029 0.000 1.085 245 L CA 1.429 56.292 54.840 0.040 0.000 0.755 245 L CB -0.190 41.898 42.059 0.048 0.000 0.904 245 L HN -0.033 nan 8.230 nan 0.000 0.435 246 V N -0.333 119.593 119.914 0.020 0.000 2.255 246 V HA -0.180 3.940 4.120 -0.000 0.000 0.243 246 V C 2.741 178.840 176.094 0.008 0.000 1.038 246 V CA 1.427 63.735 62.300 0.013 0.000 1.008 246 V CB -1.218 30.611 31.823 0.009 0.000 0.645 246 V HN 0.527 nan 8.190 nan 0.000 0.449 247 A N 0.876 123.698 122.820 0.003 0.000 1.958 247 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 247 A C 1.961 179.546 177.584 0.002 0.000 1.178 247 A CA 2.309 54.344 52.037 -0.003 0.000 0.642 247 A CB -0.790 18.201 19.000 -0.014 0.000 0.816 247 A HN 0.775 nan 8.150 nan 0.000 0.453 248 I N -4.373 116.204 120.570 0.010 0.000 3.855 248 I HA 0.517 4.687 4.170 -0.000 0.000 0.327 248 I C 1.296 177.422 176.117 0.015 0.000 1.359 248 I CA 0.560 61.870 61.300 0.015 0.000 1.142 248 I CB 0.139 38.154 38.000 0.025 0.000 1.041 248 I HN 0.116 nan 8.210 nan 0.000 0.403 249 A N 1.322 124.149 122.820 0.011 0.000 2.308 249 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 249 A C 1.581 179.168 177.584 0.004 0.000 1.216 249 A CA 0.520 52.562 52.037 0.008 0.000 0.864 249 A CB -0.202 18.803 19.000 0.008 0.000 0.902 249 A HN 0.669 nan 8.150 nan 0.000 0.499 250 E N -1.759 118.443 120.200 0.004 0.000 2.502 250 E HA 0.034 4.384 4.350 -0.000 0.000 0.206 250 E C 1.336 177.938 176.600 0.003 0.000 0.821 250 E CA 0.080 56.481 56.400 0.002 0.000 1.354 250 E CB -0.637 29.063 29.700 -0.000 0.000 1.336 250 E HN 0.360 nan 8.360 nan 0.000 0.675 251 Q N 1.773 121.576 119.800 0.004 0.000 2.336 251 Q HA 0.017 4.357 4.340 -0.000 0.000 0.231 251 Q C -0.695 175.311 176.000 0.010 0.000 0.900 251 Q CA -0.109 55.697 55.803 0.006 0.000 0.966 251 Q CB -0.199 28.543 28.738 0.006 0.000 1.219 251 Q HN 0.156 nan 8.270 nan 0.000 0.412 252 D N 0.000 120.405 120.400 0.008 0.000 6.856 252 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 252 D CA 0.000 54.006 54.000 0.010 0.000 0.868 252 D CB 0.000 40.803 40.800 0.005 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683