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 2yzd_1_C DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.697 174.700 -0.006 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 11 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 12 K N 1.905 122.302 120.400 -0.006 0.000 2.248 12 K HA 0.764 5.085 4.320 0.000 0.000 0.281 12 K C -0.103 176.492 176.600 -0.008 0.000 1.054 12 K CA -0.434 55.849 56.287 -0.007 0.000 0.903 12 K CB 0.733 33.228 32.500 -0.008 0.000 1.077 12 K HN 0.833 nan 8.250 nan 0.000 0.474 13 V N 2.397 122.306 119.914 -0.009 0.000 2.546 13 V HA 0.530 4.650 4.120 0.000 0.000 0.284 13 V C 0.008 176.094 176.094 -0.012 0.000 1.050 13 V CA -0.634 61.660 62.300 -0.010 0.000 0.981 13 V CB 1.392 33.210 31.823 -0.008 0.000 0.990 13 V HN 0.634 nan 8.190 nan 0.000 0.474 14 V N 5.040 124.944 119.914 -0.016 0.000 2.841 14 V HA 0.412 4.532 4.120 0.000 0.000 0.310 14 V C -0.392 175.683 176.094 -0.032 0.000 1.090 14 V CA -0.709 61.578 62.300 -0.021 0.000 0.930 14 V CB 2.181 33.992 31.823 -0.020 0.000 1.014 14 V HN 0.761 nan 8.190 nan 0.000 0.425 15 L N 3.447 124.643 121.223 -0.046 0.000 2.313 15 L HA 0.660 5.001 4.340 0.000 0.000 0.282 15 L C 0.849 177.674 176.870 -0.075 0.000 1.092 15 L CA 0.368 55.159 54.840 -0.081 0.000 0.831 15 L CB 0.551 42.537 42.059 -0.122 0.000 1.159 15 L HN 0.863 nan 8.230 nan 0.000 0.442 16 G N 3.838 112.596 108.800 -0.070 0.000 3.022 16 G HA2 0.214 4.174 3.960 0.000 0.000 0.157 16 G HA3 0.214 4.174 3.960 0.000 0.000 0.157 16 G C -0.565 174.303 174.900 -0.055 0.000 1.468 16 G CA -0.522 44.548 45.100 -0.050 0.000 1.058 16 G HN 0.663 nan 8.290 nan 0.000 0.581 17 Q N 0.201 119.980 119.800 -0.035 0.000 2.428 17 Q HA 0.342 4.682 4.340 0.000 0.000 0.276 17 Q C -0.483 175.496 176.000 -0.035 0.000 1.059 17 Q CA 0.753 56.542 55.803 -0.023 0.000 0.923 17 Q CB 0.494 29.224 28.738 -0.013 0.000 1.283 17 Q HN 0.702 nan 8.270 nan 0.000 0.447 18 N N -0.549 118.148 118.700 -0.006 0.000 3.171 18 N HA 0.290 5.030 4.740 0.000 0.000 0.239 18 N C -2.015 173.542 175.510 0.078 0.000 1.275 18 N CA -0.910 52.144 53.050 0.008 0.000 0.920 18 N CB 1.211 39.642 38.487 -0.094 0.000 1.554 18 N HN 0.582 nan 8.380 nan 0.000 0.504 19 Q N -0.578 119.262 119.800 0.067 0.000 2.522 19 Q HA 0.608 4.948 4.340 0.000 0.000 0.285 19 Q C -1.851 174.176 176.000 0.045 0.000 0.982 19 Q CA -1.104 54.723 55.803 0.040 0.000 0.805 19 Q CB 2.053 30.750 28.738 -0.070 0.000 1.457 19 Q HN 0.814 nan 8.270 nan 0.000 0.394 20 Y N -1.403 118.739 120.300 -0.263 0.000 2.656 20 Y HA 0.901 5.451 4.550 0.000 0.000 0.334 20 Y C -0.648 175.071 175.900 -0.302 0.000 1.179 20 Y CA -0.075 57.863 58.100 -0.270 0.000 1.050 20 Y CB 1.395 39.662 38.460 -0.322 0.000 1.308 20 Y HN 1.119 nan 8.280 nan 0.000 0.456 21 G N 1.521 109.992 108.800 -0.549 0.000 2.360 21 G HA2 0.396 4.356 3.960 0.000 0.000 0.276 21 G HA3 0.396 4.356 3.960 0.000 0.000 0.276 21 G C -2.202 172.523 174.900 -0.291 0.000 1.256 21 G CA -1.105 43.631 45.100 -0.606 0.000 0.890 21 G HN 0.642 nan 8.290 nan 0.000 0.486 22 K N 0.197 120.446 120.400 -0.251 0.000 2.206 22 K HA 0.809 5.129 4.320 0.000 0.000 0.264 22 K C -0.047 176.481 176.600 -0.120 0.000 0.967 22 K CA 0.192 56.396 56.287 -0.138 0.000 0.844 22 K CB 1.358 33.800 32.500 -0.096 0.000 1.099 22 K HN 1.068 nan 8.250 nan 0.000 0.441 23 A N 3.292 126.063 122.820 -0.082 0.000 2.320 23 A HA 0.456 4.776 4.320 0.000 0.000 0.334 23 A C -0.859 176.708 177.584 -0.029 0.000 1.147 23 A CA -0.455 51.543 52.037 -0.065 0.000 0.820 23 A CB 0.227 19.190 19.000 -0.062 0.000 1.218 23 A HN 0.932 nan 8.150 nan 0.000 0.482 24 E N -0.248 119.940 120.200 -0.019 0.000 2.210 24 E HA -0.136 4.214 4.350 0.000 0.000 0.201 24 E C -0.796 175.821 176.600 0.029 0.000 1.339 24 E CA 0.401 56.809 56.400 0.014 0.000 0.699 24 E CB -1.461 28.255 29.700 0.026 0.000 1.126 24 E HN 0.373 nan 8.360 nan 0.000 0.355 25 V N 2.218 122.137 119.914 0.007 0.000 2.389 25 V HA 0.090 4.210 4.120 0.000 0.000 0.264 25 V C 0.872 176.988 176.094 0.037 0.000 1.049 25 V CA -0.137 62.170 62.300 0.011 0.000 0.932 25 V CB 0.902 32.666 31.823 -0.100 0.000 1.011 25 V HN 0.208 nan 8.190 nan 0.000 0.475 26 R N 4.536 125.111 120.500 0.125 0.000 2.242 26 R HA 0.379 4.719 4.340 0.000 0.000 0.334 26 R C -0.631 175.795 176.300 0.210 0.000 1.071 26 R CA -0.458 55.737 56.100 0.159 0.000 0.922 26 R CB 0.953 31.346 30.300 0.156 0.000 1.023 26 R HN 0.530 nan 8.270 nan 0.000 0.458 27 L N 3.220 124.529 121.223 0.144 0.000 2.341 27 L HA 0.475 4.815 4.340 0.000 0.000 0.278 27 L C -1.055 175.890 176.870 0.125 0.000 1.005 27 L CA -0.631 54.306 54.840 0.161 0.000 0.818 27 L CB 2.181 44.233 42.059 -0.011 0.000 1.259 27 L HN 0.242 nan 8.230 nan 0.000 0.418 28 V N 4.574 124.560 119.914 0.119 0.000 2.443 28 V HA 0.493 4.613 4.120 0.000 0.000 0.293 28 V C -0.608 175.485 176.094 -0.001 0.000 1.021 28 V CA -0.670 61.648 62.300 0.031 0.000 0.848 28 V CB 1.527 33.342 31.823 -0.014 0.000 0.998 28 V HN 0.760 nan 8.190 nan 0.000 0.424 29 K N 4.716 125.089 120.400 -0.046 0.000 2.293 29 K HA 0.633 4.953 4.320 0.000 0.000 0.267 29 K C -1.146 175.349 176.600 -0.175 0.000 1.010 29 K CA -0.272 55.962 56.287 -0.087 0.000 0.875 29 K CB 1.558 33.987 32.500 -0.118 0.000 1.106 29 K HN 0.390 nan 8.250 nan 0.000 0.450 30 V N 4.238 124.057 119.914 -0.158 0.000 2.394 30 V HA 0.354 4.474 4.120 0.000 0.000 0.282 30 V C -0.310 175.667 176.094 -0.194 0.000 1.031 30 V CA -0.680 61.508 62.300 -0.187 0.000 0.881 30 V CB 1.732 33.457 31.823 -0.164 0.000 0.982 30 V HN 0.840 nan 8.190 nan 0.000 0.451 31 T N 5.911 120.350 114.554 -0.191 0.000 2.781 31 T HA 0.380 4.730 4.350 0.000 0.000 0.305 31 T C 0.498 175.075 174.700 -0.204 0.000 1.001 31 T CA -0.488 61.509 62.100 -0.172 0.000 0.950 31 T CB 0.140 68.925 68.868 -0.137 0.000 0.955 31 T HN 0.825 nan 8.240 nan 0.000 0.471 32 R N 1.359 121.692 120.500 -0.278 0.000 2.698 32 R HA 0.226 4.566 4.340 0.000 0.000 0.422 32 R C 0.544 176.740 176.300 -0.173 0.000 1.073 32 R CA -0.524 55.323 56.100 -0.422 0.000 1.054 32 R CB -0.702 29.029 30.300 -0.949 0.000 1.373 32 R HN 0.357 nan 8.270 nan 0.000 0.593 33 N N 0.044 118.691 118.700 -0.089 0.000 2.396 33 N HA -0.120 4.620 4.740 0.000 0.000 0.180 33 N C 0.440 175.951 175.510 0.001 0.000 1.028 33 N CA 1.199 54.224 53.050 -0.041 0.000 0.893 33 N CB 0.088 38.554 38.487 -0.035 0.000 0.967 33 N HN 0.458 nan 8.380 nan 0.000 0.440 34 T N -5.027 109.546 114.554 0.031 0.000 2.927 34 T HA 0.719 5.069 4.350 0.000 0.000 0.286 34 T C 0.898 175.694 174.700 0.159 0.000 1.040 34 T CA -0.589 61.553 62.100 0.071 0.000 1.010 34 T CB 1.605 70.511 68.868 0.062 0.000 1.177 34 T HN 0.022 nan 8.240 nan 0.000 0.546 35 A N 0.141 123.048 122.820 0.145 0.000 2.168 35 A HA 0.174 4.494 4.320 0.000 0.000 0.215 35 A C 1.530 179.233 177.584 0.198 0.000 1.152 35 A CA 0.567 52.708 52.037 0.174 0.000 0.716 35 A CB -0.612 18.437 19.000 0.082 0.000 0.794 35 A HN 0.655 nan 8.150 nan 0.000 0.465 36 R N 1.397 122.015 120.500 0.198 0.000 2.593 36 R HA 0.217 4.557 4.340 0.000 0.000 0.282 36 R C -0.673 175.811 176.300 0.305 0.000 1.300 36 R CA -0.260 55.950 56.100 0.184 0.000 1.221 36 R CB -1.139 29.228 30.300 0.112 0.000 1.157 36 R HN 0.636 nan 8.270 nan 0.000 0.555 37 H N 1.705 120.886 119.070 0.186 0.000 2.815 37 H HA 0.098 4.654 4.556 0.000 0.000 0.350 37 H C -0.086 175.379 175.328 0.228 0.000 1.080 37 H CA -0.186 55.983 56.048 0.201 0.000 1.433 37 H CB 1.019 30.945 29.762 0.273 0.000 1.432 37 H HN 0.393 nan 8.280 nan 0.000 0.592 38 E N 2.401 122.696 120.200 0.159 0.000 2.227 38 E HA 0.365 4.715 4.350 0.000 0.000 0.268 38 E C -0.370 176.117 176.600 -0.189 0.000 0.907 38 E CA -0.794 55.612 56.400 0.009 0.000 0.786 38 E CB 2.585 32.265 29.700 -0.033 0.000 1.191 38 E HN 0.350 nan 8.360 nan 0.000 0.411 39 I N 1.702 122.072 120.570 -0.333 0.000 2.498 39 I HA 0.267 4.437 4.170 0.000 0.000 0.290 39 I C -0.310 175.646 176.117 -0.268 0.000 1.032 39 I CA -0.567 60.458 61.300 -0.458 0.000 1.073 39 I CB 1.657 39.097 38.000 -0.934 0.000 1.251 39 I HN 0.329 nan 8.210 nan 0.000 0.426 40 Q N 3.924 123.591 119.800 -0.222 0.000 2.327 40 Q HA 0.375 4.715 4.340 0.000 0.000 0.270 40 Q C -1.264 174.722 176.000 -0.024 0.000 1.022 40 Q CA -0.685 55.053 55.803 -0.109 0.000 0.773 40 Q CB 2.838 31.453 28.738 -0.207 0.000 1.251 40 Q HN 0.375 nan 8.270 nan 0.000 0.457 41 D N 3.680 124.127 120.400 0.079 0.000 2.425 41 D HA 0.498 5.138 4.640 0.000 0.000 0.240 41 D C -1.280 175.080 176.300 0.100 0.000 1.080 41 D CA -0.233 53.888 54.000 0.201 0.000 0.836 41 D CB 0.888 42.014 40.800 0.543 0.000 1.125 41 D HN 0.452 nan 8.370 nan 0.000 0.525 42 L N 2.847 124.110 121.223 0.067 0.000 2.371 42 L HA 0.488 4.828 4.340 0.000 0.000 0.262 42 L C 0.049 176.926 176.870 0.012 0.000 1.006 42 L CA -0.940 53.848 54.840 -0.087 0.000 0.818 42 L CB 2.497 44.465 42.059 -0.151 0.000 1.354 42 L HN 0.255 nan 8.230 nan 0.000 0.415 43 N N 1.153 119.802 118.700 -0.085 0.000 2.564 43 N HA 0.449 5.189 4.740 0.000 0.000 0.248 43 N C -1.543 173.941 175.510 -0.043 0.000 0.986 43 N CA -0.348 52.720 53.050 0.031 0.000 0.921 43 N CB 1.463 40.016 38.487 0.111 0.000 1.136 43 N HN 0.254 nan 8.380 nan 0.000 0.509 44 V N 2.349 122.247 119.914 -0.026 0.000 2.427 44 V HA 0.418 4.538 4.120 0.000 0.000 0.286 44 V C 0.287 176.365 176.094 -0.028 0.000 1.034 44 V CA -0.324 61.963 62.300 -0.022 0.000 0.893 44 V CB 1.519 33.350 31.823 0.014 0.000 0.982 44 V HN 0.509 nan 8.190 nan 0.000 0.452 45 T N 3.312 117.846 114.554 -0.033 0.000 2.824 45 T HA 0.497 4.847 4.350 0.000 0.000 0.282 45 T C -0.367 174.282 174.700 -0.085 0.000 0.993 45 T CA -0.395 61.663 62.100 -0.071 0.000 0.967 45 T CB 1.498 70.311 68.868 -0.091 0.000 0.960 45 T HN 0.727 nan 8.240 nan 0.000 0.441 46 S N 3.550 119.160 115.700 -0.150 0.000 2.561 46 S HA 0.560 5.030 4.470 0.000 0.000 0.303 46 S C -1.300 172.994 174.600 -0.510 0.000 1.110 46 S CA -0.658 57.394 58.200 -0.246 0.000 1.034 46 S CB 0.783 63.980 63.200 -0.004 0.000 1.010 46 S HN 0.667 nan 8.310 nan 0.000 0.482 47 Q N 3.608 122.929 119.800 -0.798 0.000 2.331 47 Q HA 0.545 4.885 4.340 0.000 0.000 0.272 47 Q C -1.238 174.260 176.000 -0.836 0.000 1.062 47 Q CA -0.778 54.581 55.803 -0.740 0.000 0.806 47 Q CB 2.316 30.739 28.738 -0.524 0.000 1.312 47 Q HN 0.638 nan 8.270 nan 0.000 0.431 48 L N 1.512 122.317 121.223 -0.697 0.000 2.334 48 L HA 0.668 5.008 4.340 0.000 0.000 0.272 48 L C -0.202 176.689 176.870 0.035 0.000 1.020 48 L CA -0.868 53.776 54.840 -0.328 0.000 0.812 48 L CB 1.348 43.299 42.059 -0.179 0.000 1.264 48 L HN 0.402 nan 8.230 nan 0.000 0.439 49 R N 0.643 121.259 120.500 0.195 0.000 2.621 49 R HA 0.818 5.158 4.340 0.000 0.000 0.292 49 R C -0.249 176.257 176.300 0.344 0.000 0.969 49 R CA -0.479 55.813 56.100 0.320 0.000 0.887 49 R CB 2.247 32.606 30.300 0.099 0.000 1.180 49 R HN 0.897 nan 8.270 nan 0.000 0.450 50 G N 0.893 109.847 108.800 0.257 0.000 2.441 50 G HA2 -0.046 3.914 3.960 0.000 0.000 0.225 50 G HA3 -0.046 3.914 3.960 0.000 0.000 0.225 50 G C -1.729 172.964 174.900 -0.345 0.000 1.200 50 G CA -0.719 44.312 45.100 -0.116 0.000 0.947 50 G HN 0.512 nan 8.290 nan 0.000 0.484 51 D N 0.190 120.346 120.400 -0.407 0.000 2.453 51 D HA 0.532 5.172 4.640 0.000 0.000 0.223 51 D C -0.149 175.885 176.300 -0.443 0.000 1.183 51 D CA -0.363 53.487 54.000 -0.250 0.000 0.933 51 D CB -0.355 40.448 40.800 0.005 0.000 1.038 51 D HN 0.193 nan 8.370 nan 0.000 0.513 52 F N 1.813 121.827 119.950 0.107 0.000 2.735 52 F HA 0.208 4.735 4.527 -0.000 0.000 0.304 52 F C 1.819 177.659 175.800 0.066 0.000 1.119 52 F CA -0.602 57.438 58.000 0.068 0.000 1.280 52 F CB 0.493 39.574 39.000 0.135 0.000 0.994 52 F HN 0.257 nan 8.300 nan 0.000 0.520 53 E N 1.950 122.185 120.200 0.060 0.000 2.021 53 E HA -0.258 4.092 4.350 0.000 0.000 0.200 53 E C 2.351 178.958 176.600 0.012 0.000 1.015 53 E CA 2.073 58.481 56.400 0.014 0.000 0.824 53 E CB -0.224 29.450 29.700 -0.043 0.000 0.762 53 E HN 0.304 nan 8.360 nan 0.000 0.454 54 A N 0.523 123.289 122.820 -0.089 0.000 1.978 54 A HA -0.080 4.240 4.320 0.000 0.000 0.220 54 A C 2.411 179.940 177.584 -0.091 0.000 1.170 54 A CA 2.231 54.196 52.037 -0.120 0.000 0.636 54 A CB -1.014 17.848 19.000 -0.231 0.000 0.810 54 A HN 0.410 nan 8.150 nan 0.000 0.448 55 A N -0.761 122.017 122.820 -0.071 0.000 1.902 55 A HA -0.155 4.165 4.320 0.000 0.000 0.217 55 A C 1.983 179.480 177.584 -0.145 0.000 1.181 55 A CA 2.002 53.967 52.037 -0.120 0.000 0.623 55 A CB -0.773 18.148 19.000 -0.132 0.000 0.818 55 A HN 0.665 nan 8.150 nan 0.000 0.443 56 H N -0.537 118.487 119.070 -0.076 0.000 2.343 56 H HA -0.032 4.524 4.556 0.000 0.000 0.303 56 H C 2.662 177.955 175.328 -0.059 0.000 1.068 56 H CA 2.151 58.160 56.048 -0.065 0.000 1.359 56 H CB -0.351 29.387 29.762 -0.040 0.000 1.402 56 H HN 0.646 nan 8.280 nan 0.000 0.515 57 T N -2.335 112.265 114.554 0.076 0.000 2.896 57 T HA 0.085 4.435 4.350 0.000 0.000 0.263 57 T C 1.962 176.652 174.700 -0.018 0.000 1.050 57 T CA 0.976 63.087 62.100 0.017 0.000 1.140 57 T CB -0.144 68.724 68.868 0.001 0.000 0.877 57 T HN 0.307 nan 8.240 nan 0.000 0.457 58 A N -0.014 122.782 122.820 -0.039 0.000 2.358 58 A HA 0.690 5.011 4.320 0.000 0.000 0.223 58 A C 1.792 179.336 177.584 -0.066 0.000 1.218 58 A CA 0.523 52.529 52.037 -0.052 0.000 0.942 58 A CB -0.180 18.784 19.000 -0.059 0.000 1.005 58 A HN 1.411 nan 8.150 nan 0.000 0.514 59 G N 0.397 109.146 108.800 -0.084 0.000 2.137 59 G HA2 -0.229 3.731 3.960 0.000 0.000 0.237 59 G HA3 -0.229 3.731 3.960 0.000 0.000 0.237 59 G C -0.244 174.593 174.900 -0.106 0.000 1.002 59 G CA 0.348 45.387 45.100 -0.102 0.000 0.702 59 G HN 0.677 nan 8.290 nan 0.000 0.515 60 D N 0.148 120.478 120.400 -0.117 0.000 2.347 60 D HA 0.383 5.023 4.640 0.000 0.000 0.235 60 D C 1.126 177.333 176.300 -0.154 0.000 1.149 60 D CA -0.660 53.264 54.000 -0.128 0.000 0.850 60 D CB 0.166 40.879 40.800 -0.145 0.000 1.061 60 D HN 0.064 nan 8.370 nan 0.000 0.487 61 N N 3.260 121.884 118.700 -0.126 0.000 2.313 61 N HA 0.053 4.793 4.740 0.000 0.000 0.207 61 N C 1.180 176.630 175.510 -0.100 0.000 1.141 61 N CA 0.066 53.043 53.050 -0.122 0.000 0.830 61 N CB 0.711 39.137 38.487 -0.102 0.000 1.008 61 N HN 0.510 nan 8.380 nan 0.000 0.481 62 A N 0.185 122.932 122.820 -0.122 0.000 2.024 62 A HA -0.175 4.145 4.320 0.000 0.000 0.220 62 A C 1.308 178.767 177.584 -0.209 0.000 1.164 62 A CA 1.382 53.360 52.037 -0.099 0.000 0.643 62 A CB -0.382 18.571 19.000 -0.078 0.000 0.806 62 A HN 0.259 nan 8.150 nan 0.000 0.451 63 H N -1.556 117.156 119.070 -0.596 0.000 2.551 63 H HA 0.257 4.814 4.556 0.000 0.000 0.271 63 H C 0.027 175.307 175.328 -0.080 0.000 0.984 63 H CA -0.192 55.235 56.048 -1.035 0.000 1.164 63 H CB -0.001 29.107 29.762 -1.091 0.000 1.437 63 H HN 0.164 nan 8.280 nan 0.000 0.550 64 V N 2.319 122.272 119.914 0.065 0.000 2.276 64 V HA 0.038 4.158 4.120 0.000 0.000 0.249 64 V C 0.352 176.533 176.094 0.146 0.000 1.160 64 V CA -0.491 61.827 62.300 0.030 0.000 1.042 64 V CB 0.110 31.811 31.823 -0.202 0.000 1.224 64 V HN -0.012 nan 8.190 nan 0.000 0.496 65 V N 5.249 125.333 119.914 0.283 0.000 2.420 65 V HA 0.161 4.281 4.120 0.000 0.000 0.274 65 V C 1.298 177.497 176.094 0.174 0.000 1.003 65 V CA 0.123 62.504 62.300 0.134 0.000 1.092 65 V CB 0.279 32.041 31.823 -0.103 0.000 1.002 65 V HN 0.952 nan 8.190 nan 0.000 0.473 66 A N 4.820 127.717 122.820 0.129 0.000 2.603 66 A HA 0.094 4.414 4.320 0.000 0.000 0.235 66 A C 1.782 179.410 177.584 0.073 0.000 1.035 66 A CA 0.693 52.793 52.037 0.105 0.000 0.755 66 A CB 0.007 19.054 19.000 0.079 0.000 0.954 66 A HN 1.170 nan 8.150 nan 0.000 0.511 67 T N -0.217 114.373 114.554 0.061 0.000 2.833 67 T HA -0.207 4.143 4.350 0.000 0.000 0.269 67 T C 1.277 175.972 174.700 -0.009 0.000 1.054 67 T CA 1.953 64.035 62.100 -0.030 0.000 1.135 67 T CB -0.421 68.434 68.868 -0.022 0.000 0.869 67 T HN 0.723 nan 8.240 nan 0.000 0.466 68 D N 1.094 121.511 120.400 0.028 0.000 2.144 68 D HA -0.089 4.551 4.640 0.000 0.000 0.199 68 D C 2.174 178.514 176.300 0.067 0.000 0.984 68 D CA 1.546 55.574 54.000 0.046 0.000 0.834 68 D CB -0.482 40.347 40.800 0.048 0.000 0.955 68 D HN 0.427 nan 8.370 nan 0.000 0.465 69 T N -0.260 114.342 114.554 0.080 0.000 2.821 69 T HA -0.127 4.223 4.350 0.000 0.000 0.267 69 T C 1.846 176.636 174.700 0.150 0.000 1.046 69 T CA 0.969 63.142 62.100 0.122 0.000 1.139 69 T CB -0.175 68.790 68.868 0.162 0.000 0.871 69 T HN 0.295 nan 8.240 nan 0.000 0.454 70 Q N 0.634 120.495 119.800 0.102 0.000 2.119 70 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 70 Q C 2.388 178.428 176.000 0.065 0.000 0.972 70 Q CA 1.084 56.954 55.803 0.111 0.000 0.847 70 Q CB -0.141 28.464 28.738 -0.223 0.000 0.903 70 Q HN 0.452 nan 8.270 nan 0.000 0.433 71 K N 0.909 121.325 120.400 0.027 0.000 2.002 71 K HA -0.182 4.138 4.320 0.000 0.000 0.209 71 K C 1.654 178.300 176.600 0.076 0.000 1.048 71 K CA 1.491 57.794 56.287 0.027 0.000 0.930 71 K CB 0.002 32.553 32.500 0.084 0.000 0.714 71 K HN 0.112 nan 8.250 nan 0.000 0.438 72 N N 0.400 119.175 118.700 0.125 0.000 2.137 72 N HA -0.131 4.609 4.740 0.000 0.000 0.190 72 N C 1.668 177.203 175.510 0.043 0.000 1.017 72 N CA 1.807 54.945 53.050 0.147 0.000 0.859 72 N CB -0.717 37.831 38.487 0.102 0.000 1.002 72 N HN 0.304 nan 8.380 nan 0.000 0.428 73 T N 0.763 115.272 114.554 -0.075 0.000 2.788 73 T HA -0.032 4.318 4.350 0.000 0.000 0.268 73 T C 2.171 176.590 174.700 -0.468 0.000 1.044 73 T CA 0.675 62.534 62.100 -0.402 0.000 1.139 73 T CB -0.238 68.351 68.868 -0.465 0.000 0.867 73 T HN -0.014 nan 8.240 nan 0.000 0.454 74 V N 0.378 120.148 119.914 -0.240 0.000 2.261 74 V HA -0.182 3.938 4.120 0.000 0.000 0.246 74 V C 2.145 178.239 176.094 -0.001 0.000 1.047 74 V CA 1.626 63.831 62.300 -0.160 0.000 1.015 74 V CB -0.758 30.925 31.823 -0.233 0.000 0.642 74 V HN 0.463 nan 8.190 nan 0.000 0.446 75 Y N 0.600 120.955 120.300 0.092 0.000 2.200 75 Y HA -0.092 4.458 4.550 0.000 0.000 0.290 75 Y C 2.512 178.484 175.900 0.121 0.000 1.137 75 Y CA 1.080 59.244 58.100 0.106 0.000 1.163 75 Y CB -1.114 37.382 38.460 0.060 0.000 0.988 75 Y HN 0.180 nan 8.280 nan 0.000 0.518 76 A N -0.182 122.769 122.820 0.218 0.000 1.877 76 A HA -0.178 4.142 4.320 0.000 0.000 0.216 76 A C 2.169 179.951 177.584 0.329 0.000 1.186 76 A CA 1.444 53.598 52.037 0.196 0.000 0.620 76 A CB -1.371 17.687 19.000 0.097 0.000 0.822 76 A HN 0.518 nan 8.150 nan 0.000 0.443 77 F N -0.200 119.775 119.950 0.042 0.000 2.365 77 F HA -0.120 4.407 4.527 0.000 0.000 0.300 77 F C 2.715 178.679 175.800 0.272 0.000 1.090 77 F CA 0.189 58.219 58.000 0.049 0.000 1.408 77 F CB 0.010 38.924 39.000 -0.143 0.000 1.060 77 F HN 0.338 nan 8.300 nan 0.000 0.534 78 A N 0.390 123.527 122.820 0.528 0.000 2.015 78 A HA -0.202 4.118 4.320 0.000 0.000 0.219 78 A C 1.984 179.748 177.584 0.301 0.000 1.163 78 A CA 1.241 53.548 52.037 0.449 0.000 0.646 78 A CB -0.560 18.617 19.000 0.296 0.000 0.806 78 A HN 0.255 nan 8.150 nan 0.000 0.448 79 R N 1.039 121.680 120.500 0.235 0.000 2.105 79 R HA -0.142 4.198 4.340 0.000 0.000 0.239 79 R C 0.918 177.279 176.300 0.101 0.000 1.135 79 R CA 2.134 58.316 56.100 0.137 0.000 0.967 79 R CB -0.571 29.799 30.300 0.118 0.000 0.861 79 R HN 0.483 nan 8.270 nan 0.000 0.442 80 D N -0.254 120.219 120.400 0.122 0.000 2.347 80 D HA 0.109 4.749 4.640 0.000 0.000 0.215 80 D C 0.825 177.173 176.300 0.080 0.000 0.976 80 D CA 1.256 55.297 54.000 0.067 0.000 0.884 80 D CB -0.061 40.752 40.800 0.021 0.000 0.915 80 D HN 0.466 nan 8.370 nan 0.000 0.526 81 G N 1.001 109.891 108.800 0.151 0.000 2.795 81 G HA2 -0.019 3.941 3.960 0.000 0.000 0.664 81 G HA3 -0.019 3.941 3.960 0.000 0.000 0.664 81 G C -0.646 174.415 174.900 0.269 0.000 1.381 81 G CA -0.440 44.696 45.100 0.059 0.000 0.853 81 G HN 0.258 nan 8.290 nan 0.000 0.545 82 F N -3.668 116.279 119.950 -0.005 0.000 2.688 82 F HA 0.818 5.345 4.527 0.000 0.000 0.308 82 F C 0.653 176.453 175.800 -0.000 0.000 1.117 82 F CA -0.310 57.707 58.000 0.029 0.000 0.976 82 F CB 0.704 39.767 39.000 0.105 0.000 1.291 82 F HN 1.321 nan 8.300 nan 0.000 0.439 83 A N 0.650 123.559 122.820 0.148 0.000 1.903 83 A HA 0.403 4.723 4.320 0.000 0.000 0.213 83 A C 0.866 178.526 177.584 0.128 0.000 1.185 83 A CA 1.619 53.700 52.037 0.073 0.000 0.628 83 A CB -0.601 18.452 19.000 0.088 0.000 0.830 83 A HN 1.141 nan 8.150 nan 0.000 0.446 84 T N -5.919 108.772 114.554 0.228 0.000 2.883 84 T HA 0.452 4.802 4.350 0.000 0.000 0.296 84 T C 0.660 175.482 174.700 0.204 0.000 1.117 84 T CA 0.233 62.452 62.100 0.199 0.000 1.006 84 T CB 1.215 70.187 68.868 0.173 0.000 1.191 84 T HN -0.025 nan 8.240 nan 0.000 0.508 85 T N 1.123 115.729 114.554 0.087 0.000 2.652 85 T HA -0.109 4.241 4.350 0.000 0.000 0.267 85 T C 1.648 176.285 174.700 -0.105 0.000 1.039 85 T CA 2.064 64.154 62.100 -0.016 0.000 1.153 85 T CB -0.489 68.324 68.868 -0.092 0.000 0.863 85 T HN 0.797 nan 8.240 nan 0.000 0.428 86 E N 0.867 120.898 120.200 -0.281 0.000 2.118 86 E HA -0.160 4.190 4.350 0.000 0.000 0.195 86 E C 2.192 178.563 176.600 -0.382 0.000 0.992 86 E CA 1.162 57.245 56.400 -0.528 0.000 0.804 86 E CB -0.172 28.680 29.700 -1.412 0.000 0.741 86 E HN 0.627 nan 8.360 nan 0.000 0.458 87 E N -0.285 119.779 120.200 -0.226 0.000 2.077 87 E HA -0.218 4.132 4.350 0.000 0.000 0.193 87 E C 1.817 178.392 176.600 -0.042 0.000 0.989 87 E CA 0.866 57.231 56.400 -0.058 0.000 0.800 87 E CB -0.163 29.588 29.700 0.086 0.000 0.746 87 E HN 0.274 nan 8.360 nan 0.000 0.452 88 F N 1.466 121.292 119.950 -0.207 0.000 2.102 88 F HA -0.153 4.374 4.527 0.000 0.000 0.298 88 F C 1.993 177.627 175.800 -0.277 0.000 1.105 88 F CA 1.375 59.169 58.000 -0.342 0.000 1.239 88 F CB -0.259 38.279 39.000 -0.771 0.000 0.991 88 F HN 0.011 nan 8.300 nan 0.000 0.474 89 L N -0.558 120.524 121.223 -0.233 0.000 2.046 89 L HA -0.242 4.098 4.340 0.000 0.000 0.208 89 L C 2.549 179.211 176.870 -0.346 0.000 1.077 89 L CA 1.084 55.760 54.840 -0.275 0.000 0.747 89 L CB -0.857 41.135 42.059 -0.112 0.000 0.896 89 L HN 0.207 nan 8.230 nan 0.000 0.432 90 L N -0.331 120.733 121.223 -0.264 0.000 2.042 90 L HA -0.259 4.081 4.340 0.000 0.000 0.210 90 L C 2.907 179.600 176.870 -0.295 0.000 1.076 90 L CA 1.345 56.042 54.840 -0.239 0.000 0.749 90 L CB -0.454 41.517 42.059 -0.147 0.000 0.893 90 L HN 0.277 nan 8.230 nan 0.000 0.432 91 R N 0.283 120.603 120.500 -0.299 0.000 2.096 91 R HA -0.171 4.169 4.340 0.000 0.000 0.235 91 R C 2.290 178.426 176.300 -0.273 0.000 1.127 91 R CA 1.326 57.250 56.100 -0.294 0.000 0.968 91 R CB -0.158 29.945 30.300 -0.327 0.000 0.861 91 R HN 0.329 nan 8.270 nan 0.000 0.440 92 L N -0.549 120.426 121.223 -0.413 0.000 2.056 92 L HA -0.039 4.302 4.340 0.000 0.000 0.207 92 L C 2.601 179.069 176.870 -0.671 0.000 1.078 92 L CA 1.308 55.895 54.840 -0.423 0.000 0.749 92 L CB -0.743 40.995 42.059 -0.536 0.000 0.901 92 L HN 0.419 nan 8.230 nan 0.000 0.433 93 G N 0.260 108.347 108.800 -1.187 0.000 2.446 93 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 93 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 93 G C 1.678 176.217 174.900 -0.601 0.000 1.168 93 G CA 0.715 44.831 45.100 -1.640 0.000 0.771 93 G HN 0.300 nan 8.290 nan 0.000 0.551 94 K N -0.498 119.689 120.400 -0.354 0.000 2.097 94 K HA -0.086 4.234 4.320 0.000 0.000 0.205 94 K C 2.209 178.726 176.600 -0.138 0.000 1.050 94 K CA 1.246 57.425 56.287 -0.180 0.000 0.938 94 K CB -0.285 32.125 32.500 -0.150 0.000 0.718 94 K HN 0.517 nan 8.250 nan 0.000 0.442 95 H N 0.402 119.335 119.070 -0.228 0.000 2.267 95 H HA -0.156 4.400 4.556 0.000 0.000 0.297 95 H C 1.703 176.902 175.328 -0.216 0.000 1.080 95 H CA 2.066 57.973 56.048 -0.234 0.000 1.278 95 H CB -0.279 29.345 29.762 -0.230 0.000 1.365 95 H HN 0.070 nan 8.280 nan 0.000 0.489 96 F N 0.628 120.509 119.950 -0.115 0.000 2.102 96 F HA -0.162 4.365 4.527 0.000 0.000 0.298 96 F C 2.984 178.843 175.800 0.098 0.000 1.105 96 F CA 1.798 59.835 58.000 0.062 0.000 1.239 96 F CB -1.113 38.058 39.000 0.285 0.000 0.991 96 F HN 0.426 nan 8.300 nan 0.000 0.474 97 T N -1.943 112.747 114.554 0.226 0.000 2.674 97 T HA -0.197 4.153 4.350 0.000 0.000 0.265 97 T C 1.755 176.449 174.700 -0.010 0.000 1.039 97 T CA 1.657 63.842 62.100 0.142 0.000 1.150 97 T CB -0.664 68.281 68.868 0.128 0.000 0.864 97 T HN 0.325 nan 8.240 nan 0.000 0.427 98 E N 1.187 121.331 120.200 -0.094 0.000 2.107 98 E HA 0.072 4.422 4.350 0.000 0.000 0.191 98 E C 2.504 178.927 176.600 -0.294 0.000 0.982 98 E CA 0.657 56.958 56.400 -0.165 0.000 0.809 98 E CB -0.514 29.093 29.700 -0.156 0.000 0.756 98 E HN 0.673 nan 8.360 nan 0.000 0.459 99 G N 0.124 108.654 108.800 -0.449 0.000 2.559 99 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 99 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 99 G C 0.043 174.185 174.900 -1.262 0.000 1.126 99 G CA 0.368 44.958 45.100 -0.850 0.000 0.778 99 G HN 0.024 nan 8.290 nan 0.000 0.543 100 F N -0.814 118.884 119.950 -0.422 0.000 2.588 100 F HA 0.340 4.867 4.527 0.000 0.000 0.314 100 F C 0.144 175.540 175.800 -0.675 0.000 1.134 100 F CA -1.241 56.312 58.000 -0.746 0.000 0.961 100 F CB 1.774 40.167 39.000 -1.011 0.000 1.239 100 F HN -0.167 nan 8.300 nan 0.000 0.448 101 D N 1.517 121.625 120.400 -0.487 0.000 2.224 101 D HA -0.123 4.517 4.640 0.000 0.000 0.205 101 D C 1.658 177.877 176.300 -0.136 0.000 0.965 101 D CA 1.362 55.227 54.000 -0.225 0.000 0.852 101 D CB 0.013 40.763 40.800 -0.084 0.000 0.947 101 D HN 0.760 nan 8.370 nan 0.000 0.494 102 W N 0.730 121.991 121.300 -0.065 0.000 3.256 102 W HA 0.261 4.921 4.660 0.000 0.000 0.269 102 W C 0.031 176.466 176.519 -0.139 0.000 1.310 102 W CA -0.328 56.926 57.345 -0.152 0.000 1.673 102 W CB -0.433 28.810 29.460 -0.362 0.000 1.115 102 W HN -0.366 nan 8.180 nan 0.000 0.686 103 V N 3.326 123.089 119.914 -0.251 0.000 2.320 103 V HA 0.135 4.255 4.120 0.000 0.000 0.265 103 V C 1.180 177.297 176.094 0.038 0.000 1.048 103 V CA 0.441 62.730 62.300 -0.018 0.000 0.865 103 V CB 0.515 32.365 31.823 0.044 0.000 1.043 103 V HN 0.310 nan 8.190 nan 0.000 0.474 104 T N 0.554 115.148 114.554 0.066 0.000 3.086 104 T HA 0.525 4.875 4.350 0.000 0.000 0.250 104 T C 0.761 175.527 174.700 0.110 0.000 1.074 104 T CA 0.451 62.591 62.100 0.067 0.000 0.988 104 T CB 0.536 69.430 68.868 0.044 0.000 0.988 104 T HN 0.948 nan 8.240 nan 0.000 0.530 105 G N -1.158 107.739 108.800 0.163 0.000 2.335 105 G HA2 0.585 4.546 3.960 0.000 0.000 0.291 105 G HA3 0.585 4.546 3.960 0.000 0.000 0.291 105 G C -0.593 174.402 174.900 0.157 0.000 1.261 105 G CA -0.118 45.104 45.100 0.203 0.000 0.871 105 G HN 0.938 nan 8.290 nan 0.000 0.491 106 G N -1.315 107.459 108.800 -0.043 0.000 2.323 106 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 106 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 106 G C -1.734 172.699 174.900 -0.778 0.000 1.278 106 G CA -0.024 44.699 45.100 -0.629 0.000 0.860 106 G HN 0.913 nan 8.290 nan 0.000 0.504 107 R N -0.139 119.658 120.500 -1.172 0.000 2.510 107 R HA 0.446 4.786 4.340 0.000 0.000 0.294 107 R C -1.742 174.068 176.300 -0.817 0.000 1.056 107 R CA -0.761 54.935 56.100 -0.673 0.000 0.918 107 R CB 1.069 31.136 30.300 -0.388 0.000 1.187 107 R HN 0.530 nan 8.270 nan 0.000 0.437 108 W N 4.051 125.289 121.300 -0.104 0.000 2.475 108 W HA 0.629 5.290 4.660 0.000 0.000 0.320 108 W C -0.602 175.845 176.519 -0.120 0.000 1.022 108 W CA -0.794 56.480 57.345 -0.117 0.000 1.240 108 W CB 2.055 31.451 29.460 -0.107 0.000 1.328 108 W HN 0.607 nan 8.180 nan 0.000 0.439 109 A N 2.297 125.130 122.820 0.022 0.000 2.430 109 A HA 1.032 5.352 4.320 0.000 0.000 0.300 109 A C -1.189 176.369 177.584 -0.043 0.000 1.124 109 A CA -0.592 51.426 52.037 -0.032 0.000 0.766 109 A CB 1.907 20.863 19.000 -0.074 0.000 1.328 109 A HN 0.716 nan 8.150 nan 0.000 0.424 110 A N 0.247 123.016 122.820 -0.085 0.000 2.612 110 A HA 0.707 5.027 4.320 0.000 0.000 0.293 110 A C -1.229 176.234 177.584 -0.202 0.000 1.075 110 A CA -0.486 51.477 52.037 -0.123 0.000 0.680 110 A CB 1.168 20.105 19.000 -0.106 0.000 1.279 110 A HN 0.793 nan 8.150 nan 0.000 0.411 111 Q N 0.401 120.018 119.800 -0.306 0.000 2.342 111 Q HA 0.564 4.904 4.340 0.000 0.000 0.267 111 Q C -0.936 174.607 176.000 -0.762 0.000 1.038 111 Q CA -0.495 55.009 55.803 -0.497 0.000 0.832 111 Q CB 2.480 30.896 28.738 -0.535 0.000 1.323 111 Q HN 0.693 nan 8.270 nan 0.000 0.448 112 Q N 2.466 121.797 119.800 -0.783 0.000 2.331 112 Q HA 0.434 4.774 4.340 0.000 0.000 0.267 112 Q C -1.595 173.815 176.000 -0.984 0.000 1.006 112 Q CA -0.445 54.886 55.803 -0.787 0.000 0.818 112 Q CB 0.996 29.378 28.738 -0.593 0.000 1.276 112 Q HN 0.523 nan 8.270 nan 0.000 0.450 113 F N 3.133 122.855 119.950 -0.381 0.000 2.420 113 F HA 0.447 4.974 4.527 0.000 0.000 0.342 113 F C -0.280 175.281 175.800 -0.397 0.000 1.113 113 F CA -0.817 56.958 58.000 -0.375 0.000 1.059 113 F CB 0.917 39.816 39.000 -0.168 0.000 1.128 113 F HN 0.442 nan 8.300 nan 0.000 0.475 114 F N 1.025 121.020 119.950 0.075 0.000 2.371 114 F HA 0.400 4.927 4.527 0.000 0.000 0.329 114 F C -0.606 175.110 175.800 -0.140 0.000 1.107 114 F CA -0.646 57.382 58.000 0.046 0.000 1.137 114 F CB 0.924 39.954 39.000 0.050 0.000 1.214 114 F HN 0.368 nan 8.300 nan 0.000 0.536 115 W N 1.409 122.872 121.300 0.271 0.000 2.915 115 W HA 0.402 5.062 4.660 0.000 0.000 0.337 115 W C -1.214 175.435 176.519 0.218 0.000 1.102 115 W CA -0.624 56.828 57.345 0.178 0.000 1.224 115 W CB 1.458 30.933 29.460 0.025 0.000 1.416 115 W HN 0.265 nan 8.180 nan 0.000 0.503 116 D N 1.816 122.490 120.400 0.457 0.000 2.350 116 D HA 0.368 5.008 4.640 0.000 0.000 0.245 116 D C -0.113 176.441 176.300 0.422 0.000 1.036 116 D CA -0.912 53.300 54.000 0.353 0.000 0.848 116 D CB 1.714 42.635 40.800 0.201 0.000 1.307 116 D HN 0.144 nan 8.370 nan 0.000 0.469 117 R N 0.814 121.511 120.500 0.328 0.000 2.643 117 R HA 0.220 4.560 4.340 0.000 0.000 0.270 117 R C 0.224 176.556 176.300 0.053 0.000 1.061 117 R CA -0.428 55.748 56.100 0.127 0.000 1.107 117 R CB 0.804 31.125 30.300 0.035 0.000 0.999 117 R HN 0.326 nan 8.270 nan 0.000 0.460 118 I N 3.739 124.281 120.570 -0.046 0.000 2.329 118 I HA -0.026 4.144 4.170 0.000 0.000 0.295 118 I C 0.178 176.291 176.117 -0.005 0.000 1.109 118 I CA 0.011 61.303 61.300 -0.014 0.000 1.297 118 I CB -0.463 37.500 38.000 -0.063 0.000 1.433 118 I HN 0.705 nan 8.210 nan 0.000 0.509 119 N N 4.462 123.168 118.700 0.010 0.000 2.727 119 N HA -0.256 4.484 4.740 0.000 0.000 0.249 119 N C 0.424 175.926 175.510 -0.014 0.000 1.048 119 N CA 1.150 54.202 53.050 0.002 0.000 0.714 119 N CB -0.978 37.509 38.487 0.000 0.000 0.959 119 N HN 0.740 nan 8.380 nan 0.000 0.544 120 D N -2.108 118.286 120.400 -0.010 0.000 3.012 120 D HA -0.283 4.357 4.640 0.000 0.000 0.222 120 D C -0.278 175.977 176.300 -0.074 0.000 1.167 120 D CA 1.142 55.127 54.000 -0.026 0.000 0.854 120 D CB -0.975 39.810 40.800 -0.025 0.000 1.107 120 D HN 0.673 nan 8.370 nan 0.000 0.421 121 H N 0.407 119.351 119.070 -0.210 0.000 2.897 121 H HA 0.044 4.600 4.556 0.000 0.000 0.347 121 H C 0.945 176.042 175.328 -0.385 0.000 1.068 121 H CA 0.895 56.754 56.048 -0.315 0.000 1.426 121 H CB 0.944 30.468 29.762 -0.396 0.000 1.410 121 H HN 0.066 nan 8.280 nan 0.000 0.597 122 D N 1.164 121.407 120.400 -0.261 0.000 2.178 122 D HA -0.132 4.508 4.640 0.000 0.000 0.202 122 D C 1.035 177.291 176.300 -0.074 0.000 0.974 122 D CA 1.478 55.402 54.000 -0.127 0.000 0.841 122 D CB 0.065 40.784 40.800 -0.134 0.000 0.953 122 D HN 0.751 nan 8.370 nan 0.000 0.478 123 H N -2.612 116.441 119.070 -0.029 0.000 3.064 123 H HA 0.681 5.237 4.556 0.000 0.000 0.232 123 H C -0.949 174.072 175.328 -0.512 0.000 1.308 123 H CA -0.509 55.377 56.048 -0.270 0.000 1.010 123 H CB -0.198 29.348 29.762 -0.361 0.000 2.408 123 H HN -0.055 nan 8.280 nan 0.000 0.599 124 A N 1.335 123.500 122.820 -1.091 0.000 2.359 124 A HA 0.639 4.959 4.320 0.000 0.000 0.303 124 A C -1.701 175.367 177.584 -0.860 0.000 1.066 124 A CA -0.487 51.054 52.037 -0.826 0.000 0.730 124 A CB 1.257 19.646 19.000 -1.018 0.000 1.211 124 A HN 0.215 nan 8.150 nan 0.000 0.439 125 F N 0.539 120.505 119.950 0.026 0.000 2.650 125 F HA 0.788 5.315 4.527 0.000 0.000 0.320 125 F C 0.535 176.544 175.800 0.348 0.000 1.091 125 F CA -0.665 57.455 58.000 0.199 0.000 0.962 125 F CB 2.210 41.373 39.000 0.272 0.000 1.363 125 F HN 0.585 nan 8.300 nan 0.000 0.482 126 S N 0.641 116.695 115.700 0.589 0.000 2.536 126 S HA 0.601 5.072 4.470 0.000 0.000 0.287 126 S C -0.986 173.708 174.600 0.157 0.000 1.101 126 S CA -1.052 57.362 58.200 0.356 0.000 0.950 126 S CB 2.127 65.428 63.200 0.167 0.000 1.056 126 S HN 0.632 nan 8.310 nan 0.000 0.481 127 R N 1.756 122.053 120.500 -0.339 0.000 2.491 127 R HA 0.205 4.545 4.340 0.000 0.000 0.283 127 R C -0.524 175.585 176.300 -0.318 0.000 1.072 127 R CA -0.161 55.459 56.100 -0.801 0.000 1.048 127 R CB 0.324 29.975 30.300 -1.083 0.000 0.983 127 R HN 0.797 nan 8.270 nan 0.000 0.450 128 N N 2.687 121.253 118.700 -0.224 0.000 2.485 128 N HA 0.073 4.813 4.740 0.000 0.000 0.243 128 N C -0.392 175.101 175.510 -0.028 0.000 0.987 128 N CA -0.069 52.956 53.050 -0.041 0.000 0.940 128 N CB 0.819 39.351 38.487 0.076 0.000 1.122 128 N HN 0.410 nan 8.380 nan 0.000 0.509 129 K N 1.307 121.681 120.400 -0.042 0.000 2.358 129 K HA 0.169 4.489 4.320 0.000 0.000 0.197 129 K C 0.847 177.464 176.600 0.028 0.000 1.025 129 K CA -0.035 56.237 56.287 -0.024 0.000 1.104 129 K CB 0.441 32.898 32.500 -0.072 0.000 0.855 129 K HN 0.371 nan 8.250 nan 0.000 0.531 130 S N 1.627 117.354 115.700 0.046 0.000 2.500 130 S HA -0.124 4.346 4.470 0.000 0.000 0.239 130 S C 0.359 175.005 174.600 0.077 0.000 0.989 130 S CA 0.889 59.116 58.200 0.044 0.000 0.951 130 S CB -0.313 62.905 63.200 0.029 0.000 0.759 130 S HN 0.531 nan 8.310 nan 0.000 0.523 131 E N -1.316 118.974 120.200 0.150 0.000 2.396 131 E HA 0.509 4.859 4.350 0.000 0.000 0.280 131 E C -1.959 174.800 176.600 0.265 0.000 1.065 131 E CA -0.929 55.589 56.400 0.197 0.000 0.831 131 E CB 1.200 31.043 29.700 0.238 0.000 1.272 131 E HN -0.110 nan 8.360 nan 0.000 0.443 132 V N 1.166 121.208 119.914 0.212 0.000 2.638 132 V HA 0.506 4.626 4.120 0.000 0.000 0.306 132 V C -0.333 175.820 176.094 0.098 0.000 1.052 132 V CA -0.800 61.565 62.300 0.108 0.000 0.885 132 V CB 1.732 33.608 31.823 0.088 0.000 0.999 132 V HN 0.692 nan 8.190 nan 0.000 0.424 133 R N 2.613 123.071 120.500 -0.071 0.000 2.349 133 R HA 0.702 5.042 4.340 0.000 0.000 0.299 133 R C -0.146 176.054 176.300 -0.165 0.000 1.027 133 R CA -0.080 56.000 56.100 -0.034 0.000 0.958 133 R CB 1.433 31.547 30.300 -0.310 0.000 1.047 133 R HN 0.922 nan 8.270 nan 0.000 0.468 134 T N 0.244 114.746 114.554 -0.087 0.000 2.930 134 T HA 0.851 5.201 4.350 0.000 0.000 0.290 134 T C -0.893 173.712 174.700 -0.159 0.000 1.052 134 T CA -0.850 61.162 62.100 -0.146 0.000 1.017 134 T CB 2.014 70.811 68.868 -0.118 0.000 1.137 134 T HN 0.675 nan 8.240 nan 0.000 0.511 135 A N 0.987 123.711 122.820 -0.159 0.000 2.540 135 A HA 0.690 5.011 4.320 0.000 0.000 0.297 135 A C -1.371 176.136 177.584 -0.128 0.000 1.056 135 A CA -0.749 51.197 52.037 -0.152 0.000 0.700 135 A CB 1.592 20.506 19.000 -0.143 0.000 1.280 135 A HN 1.040 nan 8.150 nan 0.000 0.398 136 V N 2.332 122.167 119.914 -0.132 0.000 2.686 136 V HA 0.663 4.783 4.120 0.000 0.000 0.306 136 V C -1.048 175.003 176.094 -0.073 0.000 1.065 136 V CA -0.510 61.729 62.300 -0.101 0.000 0.894 136 V CB 1.660 33.399 31.823 -0.140 0.000 1.004 136 V HN 1.029 nan 8.190 nan 0.000 0.424 137 L N 3.703 124.937 121.223 0.018 0.000 2.341 137 L HA 0.771 5.111 4.340 0.000 0.000 0.278 137 L C -0.540 176.426 176.870 0.159 0.000 1.005 137 L CA 0.034 54.927 54.840 0.088 0.000 0.818 137 L CB 1.720 43.862 42.059 0.139 0.000 1.259 137 L HN 0.840 nan 8.230 nan 0.000 0.418 138 E N 4.823 125.086 120.200 0.106 0.000 2.224 138 E HA 0.572 4.922 4.350 0.000 0.000 0.265 138 E C -1.583 175.116 176.600 0.166 0.000 0.878 138 E CA -0.535 55.924 56.400 0.099 0.000 0.759 138 E CB 1.516 31.221 29.700 0.009 0.000 1.164 138 E HN 0.716 nan 8.360 nan 0.000 0.414 139 I N 2.910 123.618 120.570 0.230 0.000 2.433 139 I HA 0.274 4.444 4.170 0.000 0.000 0.292 139 I C -0.488 175.714 176.117 0.142 0.000 1.001 139 I CA -0.663 60.767 61.300 0.217 0.000 1.119 139 I CB 2.090 40.285 38.000 0.325 0.000 1.289 139 I HN 0.342 nan 8.210 nan 0.000 0.438 140 S N 4.660 120.420 115.700 0.100 0.000 2.539 140 S HA 0.640 5.110 4.470 0.000 0.000 0.235 140 S C 0.303 174.937 174.600 0.057 0.000 1.326 140 S CA 0.293 58.531 58.200 0.064 0.000 1.183 140 S CB 0.355 63.574 63.200 0.031 0.000 1.073 140 S HN 1.116 nan 8.310 nan 0.000 0.480 141 G N 3.922 112.758 108.800 0.060 0.000 2.565 141 G HA2 -0.360 3.600 3.960 0.000 0.000 0.295 141 G HA3 -0.360 3.600 3.960 0.000 0.000 0.295 141 G C 1.173 176.100 174.900 0.045 0.000 1.165 141 G CA 0.852 45.979 45.100 0.044 0.000 0.977 141 G HN 1.696 nan 8.290 nan 0.000 0.546 142 S N 0.874 116.595 115.700 0.035 0.000 2.527 142 S HA 0.249 4.719 4.470 0.000 0.000 0.222 142 S C 0.684 175.311 174.600 0.046 0.000 0.985 142 S CA 1.310 59.530 58.200 0.033 0.000 0.921 142 S CB 0.038 63.253 63.200 0.025 0.000 0.772 142 S HN 0.738 nan 8.310 nan 0.000 0.529 143 E N 1.689 121.923 120.200 0.056 0.000 2.259 143 E HA 0.302 4.653 4.350 0.000 0.000 0.281 143 E C -0.628 176.028 176.600 0.094 0.000 1.037 143 E CA -0.012 56.433 56.400 0.074 0.000 0.854 143 E CB 0.518 30.260 29.700 0.070 0.000 1.051 143 E HN 0.474 nan 8.360 nan 0.000 0.409 144 Q N 1.340 121.198 119.800 0.097 0.000 2.321 144 Q HA 0.613 4.953 4.340 0.000 0.000 0.270 144 Q C -1.303 174.752 176.000 0.093 0.000 1.032 144 Q CA -0.741 55.119 55.803 0.095 0.000 0.784 144 Q CB 2.280 31.060 28.738 0.070 0.000 1.264 144 Q HN 0.588 nan 8.270 nan 0.000 0.448 145 A N 3.491 126.355 122.820 0.074 0.000 2.393 145 A HA 0.797 5.117 4.320 0.000 0.000 0.306 145 A C -1.098 176.463 177.584 -0.039 0.000 1.050 145 A CA -0.536 51.489 52.037 -0.021 0.000 0.724 145 A CB 1.038 19.951 19.000 -0.145 0.000 1.248 145 A HN 0.739 nan 8.150 nan 0.000 0.424 146 I N 2.126 122.689 120.570 -0.013 0.000 2.498 146 I HA 0.472 4.642 4.170 0.000 0.000 0.290 146 I C -1.028 175.054 176.117 -0.058 0.000 1.032 146 I CA -0.923 60.392 61.300 0.025 0.000 1.073 146 I CB 2.240 40.363 38.000 0.205 0.000 1.251 146 I HN 0.326 nan 8.210 nan 0.000 0.426 147 V N 5.402 125.195 119.914 -0.202 0.000 2.444 147 V HA 0.685 4.805 4.120 0.000 0.000 0.294 147 V C 0.071 175.929 176.094 -0.394 0.000 1.022 147 V CA -0.450 61.624 62.300 -0.376 0.000 0.850 147 V CB 1.575 33.093 31.823 -0.509 0.000 0.992 147 V HN 0.827 nan 8.190 nan 0.000 0.426 148 A N 3.550 125.964 122.820 -0.677 0.000 2.311 148 A HA 1.048 5.368 4.320 0.000 0.000 0.334 148 A C 0.237 176.987 177.584 -1.389 0.000 1.139 148 A CA 0.060 51.683 52.037 -0.690 0.000 0.830 148 A CB 1.826 20.688 19.000 -0.230 0.000 1.234 148 A HN 1.261 nan 8.150 nan 0.000 0.483 149 G N -0.914 107.379 108.800 -0.845 0.000 2.606 149 G HA2 0.562 4.522 3.960 0.000 0.000 0.300 149 G HA3 0.562 4.522 3.960 0.000 0.000 0.300 149 G C -1.658 173.245 174.900 0.004 0.000 1.360 149 G CA -0.245 44.410 45.100 -0.742 0.000 0.783 149 G HN 1.147 nan 8.290 nan 0.000 0.484 150 I N -0.150 120.519 120.570 0.165 0.000 2.769 150 I HA 0.738 4.908 4.170 0.000 0.000 0.298 150 I C -1.076 175.127 176.117 0.144 0.000 1.128 150 I CA -0.850 60.614 61.300 0.273 0.000 1.031 150 I CB 2.277 40.450 38.000 0.288 0.000 1.235 150 I HN 0.903 nan 8.210 nan 0.000 0.423 151 E N 4.030 124.306 120.200 0.126 0.000 2.445 151 E HA 0.511 4.861 4.350 0.000 0.000 0.279 151 E C 0.029 176.665 176.600 0.061 0.000 1.018 151 E CA -0.535 55.905 56.400 0.067 0.000 0.816 151 E CB 1.556 31.282 29.700 0.042 0.000 1.356 151 E HN 0.947 nan 8.360 nan 0.000 0.462 152 G N 0.333 109.146 108.800 0.021 0.000 2.168 152 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 152 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 152 G C -0.275 174.625 174.900 -0.000 0.000 0.997 152 G CA 0.570 45.675 45.100 0.008 0.000 0.708 152 G HN 0.424 nan 8.290 nan 0.000 0.520 153 L N 2.492 123.708 121.223 -0.012 0.000 2.288 153 L HA 0.632 4.972 4.340 0.000 0.000 0.283 153 L C 0.522 177.329 176.870 -0.105 0.000 1.072 153 L CA -0.323 54.495 54.840 -0.037 0.000 0.862 153 L CB 0.608 42.652 42.059 -0.025 0.000 1.245 153 L HN 0.080 nan 8.230 nan 0.000 0.432 154 T N 4.875 119.366 114.554 -0.104 0.000 2.817 154 T HA 0.597 4.947 4.350 0.000 0.000 0.293 154 T C -0.139 174.450 174.700 -0.184 0.000 0.964 154 T CA -0.184 61.830 62.100 -0.144 0.000 1.085 154 T CB 1.063 69.871 68.868 -0.101 0.000 0.921 154 T HN 0.519 nan 8.240 nan 0.000 0.502 155 V N 1.843 121.585 119.914 -0.288 0.000 3.130 155 V HA 0.916 5.036 4.120 0.000 0.000 0.310 155 V C -1.064 174.903 176.094 -0.212 0.000 1.158 155 V CA -1.184 60.919 62.300 -0.328 0.000 1.029 155 V CB 2.102 33.501 31.823 -0.707 0.000 1.057 155 V HN 0.854 nan 8.190 nan 0.000 0.436 156 L N 0.988 122.214 121.223 0.005 0.000 2.549 156 L HA 0.632 4.972 4.340 0.000 0.000 0.259 156 L C -1.312 175.633 176.870 0.125 0.000 0.934 156 L CA -0.524 54.349 54.840 0.056 0.000 0.865 156 L CB 2.248 44.222 42.059 -0.141 0.000 1.352 156 L HN 0.846 nan 8.230 nan 0.000 0.410 157 K N 2.337 122.765 120.400 0.047 0.000 2.274 157 K HA 0.323 4.643 4.320 0.000 0.000 0.262 157 K C 0.546 177.071 176.600 -0.126 0.000 0.961 157 K CA -0.220 56.031 56.287 -0.061 0.000 0.833 157 K CB 2.007 34.394 32.500 -0.190 0.000 1.102 157 K HN 0.740 nan 8.250 nan 0.000 0.436 158 S N 0.496 116.134 115.700 -0.103 0.000 2.489 158 S HA -0.039 4.431 4.470 0.000 0.000 0.228 158 S C 0.994 175.556 174.600 -0.064 0.000 0.995 158 S CA 0.526 58.655 58.200 -0.118 0.000 0.934 158 S CB 0.138 63.303 63.200 -0.059 0.000 0.771 158 S HN 0.681 nan 8.310 nan 0.000 0.522 159 T N -1.276 113.248 114.554 -0.050 0.000 2.653 159 T HA 0.512 4.862 4.350 0.000 0.000 0.306 159 T C -0.010 174.665 174.700 -0.042 0.000 1.426 159 T CA 0.303 62.394 62.100 -0.015 0.000 1.008 159 T CB 0.800 69.688 68.868 0.034 0.000 1.692 159 T HN 1.088 nan 8.240 nan 0.000 0.483 160 G N 0.899 109.701 108.800 0.003 0.000 2.182 160 G HA2 -0.017 3.943 3.960 0.000 0.000 0.248 160 G HA3 -0.017 3.943 3.960 0.000 0.000 0.248 160 G C -0.000 174.726 174.900 -0.290 0.000 1.042 160 G CA 0.886 45.978 45.100 -0.012 0.000 0.775 160 G HN 1.257 nan 8.290 nan 0.000 0.501 161 S N -0.399 115.158 115.700 -0.238 0.000 2.546 161 S HA 0.703 5.173 4.470 0.000 0.000 0.272 161 S C -0.602 173.930 174.600 -0.112 0.000 1.140 161 S CA 0.331 58.379 58.200 -0.252 0.000 0.920 161 S CB 1.454 64.546 63.200 -0.180 0.000 1.083 161 S HN 0.970 nan 8.310 nan 0.000 0.476 162 E N 2.506 122.654 120.200 -0.085 0.000 2.429 162 E HA 0.715 5.065 4.350 0.000 0.000 0.276 162 E C -1.791 174.882 176.600 0.121 0.000 0.953 162 E CA -0.991 55.451 56.400 0.070 0.000 0.787 162 E CB 1.617 31.411 29.700 0.156 0.000 1.307 162 E HN 0.368 nan 8.360 nan 0.000 0.458 163 F N 1.659 121.599 119.950 -0.016 0.000 2.787 163 F HA 0.414 4.941 4.527 -0.000 0.000 0.340 163 F C -1.743 174.181 175.800 0.207 0.000 1.232 163 F CA 0.001 57.979 58.000 -0.036 0.000 1.051 163 F CB 1.309 40.289 39.000 -0.032 0.000 1.330 163 F HN 0.796 nan 8.300 nan 0.000 0.522 164 H N 2.033 120.998 119.070 -0.174 0.000 2.967 164 H HA 0.647 5.203 4.556 0.000 0.000 0.318 164 H C 0.323 175.513 175.328 -0.229 0.000 1.375 164 H CA -1.353 54.620 56.048 -0.125 0.000 1.132 164 H CB 1.254 30.979 29.762 -0.062 0.000 1.848 164 H HN 0.908 nan 8.280 nan 0.000 0.524 165 G N -0.601 108.127 108.800 -0.121 0.000 2.176 165 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 165 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 165 G C 0.056 174.847 174.900 -0.181 0.000 0.979 165 G CA 0.215 45.249 45.100 -0.109 0.000 0.641 165 G HN 0.908 nan 8.290 nan 0.000 0.530 166 F N 0.491 120.290 119.950 -0.251 0.000 2.406 166 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 166 F C -1.253 174.505 175.800 -0.071 0.000 1.153 166 F CA -3.192 54.697 58.000 -0.184 0.000 1.218 166 F CB -0.788 38.056 39.000 -0.261 0.000 1.215 166 F HN -0.040 nan 8.300 nan 0.000 0.570 167 P HA 0.211 nan 4.420 nan 0.000 0.269 167 P C -1.122 176.235 177.300 0.095 0.000 1.217 167 P CA -0.271 62.873 63.100 0.073 0.000 0.783 167 P CB 0.442 32.208 31.700 0.110 0.000 0.898 168 R N 1.729 122.248 120.500 0.032 0.000 2.507 168 R HA 0.272 4.612 4.340 0.000 0.000 0.298 168 R C -0.550 175.772 176.300 0.037 0.000 1.087 168 R CA -0.675 55.451 56.100 0.043 0.000 0.917 168 R CB 1.316 31.595 30.300 -0.035 0.000 1.173 168 R HN 0.550 nan 8.270 nan 0.000 0.472 169 D N 1.448 121.888 120.400 0.068 0.000 2.569 169 D HA 0.065 4.705 4.640 0.000 0.000 0.266 169 D C 0.542 176.819 176.300 -0.037 0.000 1.164 169 D CA -0.917 53.099 54.000 0.027 0.000 1.071 169 D CB 0.853 41.703 40.800 0.084 0.000 1.183 169 D HN 0.343 nan 8.370 nan 0.000 0.613 170 K N -1.105 119.186 120.400 -0.182 0.000 2.574 170 K HA -0.098 4.222 4.320 0.000 0.000 0.193 170 K C 0.135 176.488 176.600 -0.412 0.000 1.035 170 K CA 0.942 57.033 56.287 -0.326 0.000 0.982 170 K CB -0.408 31.817 32.500 -0.457 0.000 0.795 170 K HN 0.308 nan 8.250 nan 0.000 0.491 171 Y N 0.643 120.968 120.300 0.041 0.000 2.500 171 Y HA 0.203 4.753 4.550 -0.000 0.000 0.246 171 Y C 0.078 176.015 175.900 0.062 0.000 1.146 171 Y CA -0.543 57.584 58.100 0.044 0.000 1.230 171 Y CB 0.797 39.281 38.460 0.039 0.000 1.214 171 Y HN -0.107 nan 8.280 nan 0.000 0.526 172 T N 0.843 115.506 114.554 0.182 0.000 2.749 172 T HA 0.220 4.570 4.350 0.000 0.000 0.295 172 T C 1.176 175.969 174.700 0.155 0.000 0.936 172 T CA 0.494 62.708 62.100 0.191 0.000 1.060 172 T CB 0.988 69.982 68.868 0.211 0.000 0.904 172 T HN 0.435 nan 8.240 nan 0.000 0.500 173 T N 0.781 115.434 114.554 0.165 0.000 2.954 173 T HA 0.201 4.551 4.350 0.000 0.000 0.252 173 T C 0.664 175.466 174.700 0.169 0.000 0.983 173 T CA -0.502 61.677 62.100 0.132 0.000 0.941 173 T CB -0.125 68.803 68.868 0.099 0.000 1.141 173 T HN 0.309 nan 8.240 nan 0.000 0.500 174 L N 3.572 124.928 121.223 0.222 0.000 2.640 174 L HA 0.198 4.538 4.340 0.000 0.000 0.280 174 L C -0.116 176.982 176.870 0.378 0.000 1.229 174 L CA 0.521 55.522 54.840 0.269 0.000 0.919 174 L CB 0.042 42.227 42.059 0.211 0.000 1.168 174 L HN 0.235 nan 8.230 nan 0.000 0.496 175 Q N 4.750 124.726 119.800 0.293 0.000 2.243 175 Q HA 0.253 4.593 4.340 0.000 0.000 0.252 175 Q C -0.335 175.864 176.000 0.332 0.000 0.909 175 Q CA -0.321 55.632 55.803 0.251 0.000 0.922 175 Q CB 1.111 29.946 28.738 0.160 0.000 1.215 175 Q HN 0.623 nan 8.270 nan 0.000 0.427 176 E N 0.848 121.198 120.200 0.249 0.000 2.418 176 E HA 0.160 4.510 4.350 0.000 0.000 0.261 176 E C -0.204 176.539 176.600 0.238 0.000 1.070 176 E CA 0.367 56.927 56.400 0.267 0.000 0.931 176 E CB 0.702 30.441 29.700 0.065 0.000 0.954 176 E HN 0.383 nan 8.360 nan 0.000 0.439 177 T N -0.481 114.246 114.554 0.289 0.000 2.932 177 T HA 0.231 4.581 4.350 0.000 0.000 0.318 177 T C 0.024 174.886 174.700 0.271 0.000 1.265 177 T CA -0.445 61.795 62.100 0.234 0.000 1.036 177 T CB 1.455 70.455 68.868 0.221 0.000 1.209 177 T HN 0.536 nan 8.240 nan 0.000 0.484 178 T N -0.413 114.263 114.554 0.204 0.000 3.084 178 T HA 0.375 4.726 4.350 0.000 0.000 0.270 178 T C -0.213 174.584 174.700 0.161 0.000 1.008 178 T CA -0.205 62.022 62.100 0.212 0.000 0.900 178 T CB 0.124 69.089 68.868 0.161 0.000 1.084 178 T HN 0.474 nan 8.240 nan 0.000 0.538 179 D N 1.376 121.860 120.400 0.140 0.000 2.354 179 D HA 0.316 4.957 4.640 0.000 0.000 0.230 179 D C -0.593 175.783 176.300 0.125 0.000 1.361 179 D CA -0.423 53.647 54.000 0.117 0.000 0.992 179 D CB 1.543 42.413 40.800 0.116 0.000 1.409 179 D HN 0.649 nan 8.370 nan 0.000 0.573 180 R N 1.984 122.537 120.500 0.088 0.000 2.795 180 R HA 0.654 4.994 4.340 0.000 0.000 0.268 180 R C -0.723 175.569 176.300 -0.012 0.000 1.041 180 R CA -0.929 55.225 56.100 0.091 0.000 0.927 180 R CB 0.955 31.307 30.300 0.087 0.000 1.235 180 R HN 0.116 nan 8.270 nan 0.000 0.463 181 I N 1.207 121.724 120.570 -0.090 0.000 2.532 181 I HA 0.244 4.414 4.170 0.000 0.000 0.292 181 I C -0.723 175.287 176.117 -0.179 0.000 1.014 181 I CA -1.038 60.116 61.300 -0.243 0.000 1.340 181 I CB 1.590 39.267 38.000 -0.538 0.000 1.422 181 I HN 0.400 nan 8.210 nan 0.000 0.528 182 L N 6.790 127.916 121.223 -0.161 0.000 2.377 182 L HA 0.697 5.037 4.340 0.000 0.000 0.270 182 L C -0.604 176.281 176.870 0.024 0.000 0.991 182 L CA -0.161 54.637 54.840 -0.069 0.000 0.851 182 L CB 0.959 42.967 42.059 -0.085 0.000 1.218 182 L HN 0.626 nan 8.230 nan 0.000 0.420 183 A N 3.014 125.803 122.820 -0.052 0.000 2.365 183 A HA 0.927 5.247 4.320 0.000 0.000 0.318 183 A C -0.459 177.083 177.584 -0.069 0.000 1.091 183 A CA -0.246 51.745 52.037 -0.077 0.000 0.763 183 A CB 1.815 20.676 19.000 -0.232 0.000 1.248 183 A HN 0.661 nan 8.150 nan 0.000 0.442 184 T N -0.042 114.426 114.554 -0.143 0.000 2.718 184 T HA 0.477 4.827 4.350 0.000 0.000 0.306 184 T C -2.196 172.378 174.700 -0.211 0.000 1.485 184 T CA -0.594 61.409 62.100 -0.162 0.000 0.997 184 T CB 1.464 70.256 68.868 -0.127 0.000 1.504 184 T HN 0.555 nan 8.240 nan 0.000 0.497 185 D N 2.099 122.395 120.400 -0.172 0.000 2.381 185 D HA 0.405 5.045 4.640 0.000 0.000 0.235 185 D C -0.166 176.055 176.300 -0.133 0.000 1.068 185 D CA -0.154 53.755 54.000 -0.152 0.000 0.832 185 D CB 1.800 42.524 40.800 -0.127 0.000 1.101 185 D HN 0.343 nan 8.370 nan 0.000 0.515 186 V N 2.066 121.892 119.914 -0.147 0.000 2.421 186 V HA 0.101 4.221 4.120 0.000 0.000 0.271 186 V C 0.738 176.814 176.094 -0.030 0.000 1.031 186 V CA 0.330 62.569 62.300 -0.102 0.000 1.032 186 V CB 0.748 32.500 31.823 -0.119 0.000 1.009 186 V HN 0.433 nan 8.190 nan 0.000 0.477 187 S N 4.392 120.087 115.700 -0.008 0.000 2.733 187 S HA 0.784 5.254 4.470 0.000 0.000 0.307 187 S C -0.266 174.365 174.600 0.052 0.000 1.127 187 S CA -0.113 58.100 58.200 0.022 0.000 1.097 187 S CB 0.761 63.964 63.200 0.005 0.000 1.003 187 S HN 1.050 nan 8.310 nan 0.000 0.477 188 A N 4.780 127.664 122.820 0.106 0.000 2.435 188 A HA 0.910 5.230 4.320 0.000 0.000 0.304 188 A C -0.683 176.998 177.584 0.161 0.000 1.064 188 A CA -0.851 51.294 52.037 0.179 0.000 0.727 188 A CB 1.386 20.552 19.000 0.278 0.000 1.284 188 A HN 0.756 nan 8.150 nan 0.000 0.415 189 R N 0.482 121.078 120.500 0.159 0.000 2.564 189 R HA 0.516 4.856 4.340 0.000 0.000 0.284 189 R C -1.822 174.613 176.300 0.225 0.000 1.031 189 R CA -0.311 55.778 56.100 -0.020 0.000 0.904 189 R CB 1.835 32.204 30.300 0.114 0.000 1.199 189 R HN 0.845 nan 8.270 nan 0.000 0.443 190 W N 1.189 122.537 121.300 0.079 0.000 2.844 190 W HA 0.619 5.279 4.660 0.000 0.000 0.340 190 W C -0.757 175.695 176.519 -0.113 0.000 1.093 190 W CA -1.312 56.042 57.345 0.015 0.000 1.212 190 W CB 0.886 30.269 29.460 -0.129 0.000 1.422 190 W HN 0.250 nan 8.180 nan 0.000 0.515 191 R N 2.434 123.016 120.500 0.137 0.000 2.294 191 R HA 0.359 4.699 4.340 0.000 0.000 0.319 191 R C -1.226 175.067 176.300 -0.011 0.000 0.984 191 R CA -0.721 55.345 56.100 -0.056 0.000 0.861 191 R CB 0.610 30.919 30.300 0.016 0.000 1.104 191 R HN 0.641 nan 8.270 nan 0.000 0.451 192 Y N 2.676 123.051 120.300 0.126 0.000 2.319 192 Y HA 0.058 4.608 4.550 0.000 0.000 0.328 192 Y C 1.367 177.314 175.900 0.078 0.000 1.133 192 Y CA -0.373 57.816 58.100 0.147 0.000 1.265 192 Y CB 1.124 39.694 38.460 0.184 0.000 1.218 192 Y HN 0.652 nan 8.280 nan 0.000 0.508 193 N N -0.271 118.587 118.700 0.262 0.000 2.280 193 N HA 0.015 4.755 4.740 0.000 0.000 0.192 193 N C -0.041 175.547 175.510 0.129 0.000 1.109 193 N CA 0.173 53.317 53.050 0.157 0.000 0.855 193 N CB 0.664 39.231 38.487 0.134 0.000 0.974 193 N HN 0.512 nan 8.380 nan 0.000 0.482 194 T N -0.504 114.133 114.554 0.139 0.000 2.932 194 T HA 0.198 4.548 4.350 0.000 0.000 0.318 194 T C 0.696 175.430 174.700 0.056 0.000 1.265 194 T CA -0.717 61.428 62.100 0.075 0.000 1.036 194 T CB 1.785 70.672 68.868 0.032 0.000 1.209 194 T HN -0.035 nan 8.240 nan 0.000 0.484 195 V N 0.948 120.895 119.914 0.055 0.000 3.129 195 V HA 0.274 4.394 4.120 0.000 0.000 0.259 195 V C 0.961 177.054 176.094 -0.002 0.000 1.116 195 V CA 1.158 63.513 62.300 0.091 0.000 1.127 195 V CB -0.981 30.902 31.823 0.101 0.000 0.742 195 V HN 0.877 nan 8.190 nan 0.000 0.474 196 E N 1.530 121.685 120.200 -0.076 0.000 1.861 196 E HA 0.524 4.875 4.350 0.000 0.000 0.263 196 E C -0.866 175.559 176.600 -0.293 0.000 1.137 196 E CA -0.286 56.032 56.400 -0.138 0.000 0.944 196 E CB 0.876 30.533 29.700 -0.071 0.000 1.092 196 E HN 0.356 nan 8.360 nan 0.000 0.420 197 V N 2.181 121.727 119.914 -0.613 0.000 2.789 197 V HA 0.101 4.221 4.120 0.000 0.000 0.311 197 V C -0.321 175.238 176.094 -0.892 0.000 1.073 197 V CA -1.065 60.727 62.300 -0.847 0.000 0.921 197 V CB 2.033 33.015 31.823 -1.401 0.000 1.009 197 V HN 0.594 nan 8.190 nan 0.000 0.426 198 D N 2.961 123.091 120.400 -0.451 0.000 2.551 198 D HA 0.166 4.806 4.640 0.000 0.000 0.223 198 D C 0.945 177.146 176.300 -0.164 0.000 1.144 198 D CA -0.097 53.773 54.000 -0.216 0.000 1.025 198 D CB 0.086 40.844 40.800 -0.070 0.000 1.085 198 D HN 0.364 nan 8.370 nan 0.000 0.506 199 F N 1.126 121.076 119.950 -0.000 0.000 2.085 199 F HA -0.252 4.276 4.527 0.000 0.000 0.299 199 F C 2.060 177.974 175.800 0.190 0.000 1.096 199 F CA 1.282 59.326 58.000 0.074 0.000 1.227 199 F CB -0.272 38.763 39.000 0.059 0.000 0.983 199 F HN 0.283 nan 8.300 nan 0.000 0.482 200 D N -0.232 120.360 120.400 0.319 0.000 2.123 200 D HA -0.067 4.573 4.640 0.000 0.000 0.200 200 D C 2.371 178.829 176.300 0.263 0.000 0.976 200 D CA 1.378 55.546 54.000 0.280 0.000 0.831 200 D CB -0.772 40.148 40.800 0.199 0.000 0.974 200 D HN 0.232 nan 8.370 nan 0.000 0.469 201 A N 0.717 123.644 122.820 0.178 0.000 1.877 201 A HA -0.142 4.179 4.320 0.000 0.000 0.216 201 A C 2.496 180.174 177.584 0.157 0.000 1.186 201 A CA 1.326 53.448 52.037 0.141 0.000 0.620 201 A CB -0.792 18.263 19.000 0.091 0.000 0.822 201 A HN 0.143 nan 8.150 nan 0.000 0.443 202 V N -1.335 118.674 119.914 0.158 0.000 2.343 202 V HA -0.277 3.843 4.120 0.000 0.000 0.247 202 V C 2.350 178.492 176.094 0.080 0.000 1.051 202 V CA 2.052 64.401 62.300 0.081 0.000 1.036 202 V CB -1.092 30.798 31.823 0.111 0.000 0.654 202 V HN 0.723 nan 8.190 nan 0.000 0.451 203 Y N 1.609 122.034 120.300 0.208 0.000 2.128 203 Y HA -0.249 4.302 4.550 0.000 0.000 0.284 203 Y C 2.401 178.373 175.900 0.120 0.000 1.154 203 Y CA 1.797 60.069 58.100 0.287 0.000 1.149 203 Y CB -0.562 38.130 38.460 0.388 0.000 0.976 203 Y HN 0.140 nan 8.280 nan 0.000 0.505 204 A N -0.730 122.222 122.820 0.220 0.000 1.902 204 A HA -0.214 4.106 4.320 0.000 0.000 0.217 204 A C 2.490 180.039 177.584 -0.057 0.000 1.181 204 A CA 2.006 54.084 52.037 0.068 0.000 0.623 204 A CB -1.505 17.574 19.000 0.131 0.000 0.818 204 A HN 0.556 nan 8.150 nan 0.000 0.443 205 S N -0.539 115.147 115.700 -0.023 0.000 2.354 205 S HA -0.159 4.311 4.470 0.000 0.000 0.219 205 S C 1.929 176.451 174.600 -0.131 0.000 1.035 205 S CA 1.883 60.075 58.200 -0.013 0.000 1.037 205 S CB -0.697 62.592 63.200 0.148 0.000 0.956 205 S HN 0.337 nan 8.310 nan 0.000 0.428 206 V N 2.872 122.584 119.914 -0.338 0.000 2.324 206 V HA -0.218 3.902 4.120 0.000 0.000 0.250 206 V C 2.735 178.584 176.094 -0.409 0.000 1.060 206 V CA 2.435 64.418 62.300 -0.528 0.000 1.042 206 V CB -0.945 30.214 31.823 -1.107 0.000 0.650 206 V HN 0.529 nan 8.190 nan 0.000 0.450 207 R N 0.267 120.526 120.500 -0.401 0.000 2.083 207 R HA -0.147 4.193 4.340 0.000 0.000 0.237 207 R C 2.361 178.557 176.300 -0.173 0.000 1.137 207 R CA 1.954 57.870 56.100 -0.306 0.000 0.951 207 R CB -0.794 29.284 30.300 -0.370 0.000 0.851 207 R HN 0.522 nan 8.270 nan 0.000 0.434 208 G N 1.007 109.726 108.800 -0.136 0.000 2.422 208 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 208 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 208 G C 1.501 176.363 174.900 -0.063 0.000 1.146 208 G CA 0.684 45.739 45.100 -0.075 0.000 0.769 208 G HN 0.250 nan 8.290 nan 0.000 0.547 209 L N -0.179 120.993 121.223 -0.085 0.000 2.056 209 L HA 0.016 4.356 4.340 0.000 0.000 0.207 209 L C 2.876 179.709 176.870 -0.061 0.000 1.078 209 L CA 0.513 55.312 54.840 -0.068 0.000 0.749 209 L CB -0.409 41.602 42.059 -0.080 0.000 0.901 209 L HN 0.174 nan 8.230 nan 0.000 0.433 210 L N -1.048 120.120 121.223 -0.091 0.000 2.056 210 L HA -0.222 4.118 4.340 0.000 0.000 0.207 210 L C 2.514 179.391 176.870 0.012 0.000 1.078 210 L CA 0.710 55.520 54.840 -0.051 0.000 0.749 210 L CB -0.448 41.562 42.059 -0.081 0.000 0.901 210 L HN 0.207 nan 8.230 nan 0.000 0.433 211 L N 0.168 121.386 121.223 -0.009 0.000 2.027 211 L HA -0.205 4.135 4.340 0.000 0.000 0.206 211 L C 2.570 179.492 176.870 0.087 0.000 1.074 211 L CA 1.702 56.562 54.840 0.035 0.000 0.745 211 L CB -0.928 41.127 42.059 -0.007 0.000 0.898 211 L HN 0.221 nan 8.230 nan 0.000 0.433 212 K N -0.652 119.770 120.400 0.036 0.000 2.002 212 K HA -0.187 4.133 4.320 0.000 0.000 0.209 212 K C 2.018 178.641 176.600 0.037 0.000 1.048 212 K CA 1.539 57.844 56.287 0.030 0.000 0.930 212 K CB -0.112 32.390 32.500 0.003 0.000 0.714 212 K HN 0.265 nan 8.250 nan 0.000 0.438 213 A N 0.665 123.506 122.820 0.035 0.000 1.933 213 A HA -0.170 4.150 4.320 0.000 0.000 0.218 213 A C 2.004 179.616 177.584 0.048 0.000 1.175 213 A CA 1.411 53.465 52.037 0.028 0.000 0.628 213 A CB -0.812 18.198 19.000 0.016 0.000 0.814 213 A HN 0.549 nan 8.150 nan 0.000 0.444 214 F N 0.933 120.862 119.950 -0.035 0.000 2.102 214 F HA -0.063 4.464 4.527 0.000 0.000 0.298 214 F C 2.494 178.274 175.800 -0.033 0.000 1.105 214 F CA 1.383 59.361 58.000 -0.036 0.000 1.239 214 F CB -0.467 38.507 39.000 -0.044 0.000 0.991 214 F HN 0.240 nan 8.300 nan 0.000 0.474 215 A N 0.087 122.909 122.820 0.003 0.000 1.872 215 A HA -0.139 4.181 4.320 0.000 0.000 0.214 215 A C 2.083 179.600 177.584 -0.111 0.000 1.187 215 A CA 1.686 53.675 52.037 -0.080 0.000 0.614 215 A CB -0.795 18.240 19.000 0.058 0.000 0.826 215 A HN 0.566 nan 8.150 nan 0.000 0.442 216 E N -0.262 119.905 120.200 -0.056 0.000 2.285 216 E HA -0.014 4.336 4.350 0.000 0.000 0.194 216 E C -0.079 176.501 176.600 -0.034 0.000 0.997 216 E CA 0.508 56.887 56.400 -0.034 0.000 0.845 216 E CB -0.209 29.485 29.700 -0.011 0.000 0.782 216 E HN 0.391 nan 8.360 nan 0.000 0.491 217 T N 1.497 116.012 114.554 -0.065 0.000 2.769 217 T HA -0.006 4.344 4.350 0.000 0.000 0.293 217 T C -0.266 174.402 174.700 -0.054 0.000 0.931 217 T CA 0.020 62.095 62.100 -0.042 0.000 1.139 217 T CB 0.150 68.986 68.868 -0.053 0.000 0.881 217 T HN 0.126 nan 8.240 nan 0.000 0.532 218 H N 3.215 122.248 119.070 -0.062 0.000 3.291 218 H HA 0.273 4.830 4.556 0.000 0.000 0.256 218 H C 0.621 175.921 175.328 -0.047 0.000 1.315 218 H CA -0.028 55.988 56.048 -0.054 0.000 1.521 218 H CB -0.224 29.525 29.762 -0.022 0.000 1.621 218 H HN 0.502 nan 8.280 nan 0.000 0.498 219 S N 4.191 119.691 115.700 -0.334 0.000 2.537 219 S HA 0.052 4.522 4.470 0.000 0.000 0.286 219 S C 1.067 175.532 174.600 -0.226 0.000 1.299 219 S CA -0.412 57.645 58.200 -0.238 0.000 1.067 219 S CB 0.186 63.246 63.200 -0.234 0.000 0.864 219 S HN 0.799 nan 8.310 nan 0.000 0.494 220 L N 3.691 124.861 121.223 -0.089 0.000 2.766 220 L HA 0.533 4.873 4.340 0.000 0.000 0.242 220 L C 0.388 177.280 176.870 0.036 0.000 1.136 220 L CA -0.031 54.775 54.840 -0.057 0.000 0.933 220 L CB 0.155 42.197 42.059 -0.028 0.000 1.241 220 L HN 0.763 nan 8.230 nan 0.000 0.522 221 A N -0.567 122.279 122.820 0.044 0.000 2.592 221 A HA 0.213 4.533 4.320 0.000 0.000 0.300 221 A C -0.046 177.537 177.584 -0.001 0.000 0.994 221 A CA -0.628 51.465 52.037 0.092 0.000 0.707 221 A CB 0.311 19.424 19.000 0.188 0.000 1.273 221 A HN -0.033 nan 8.150 nan 0.000 0.413 222 L N 0.386 121.576 121.223 -0.055 0.000 2.079 222 L HA -0.243 4.097 4.340 0.000 0.000 0.210 222 L C 2.469 179.350 176.870 0.017 0.000 1.081 222 L CA 2.363 57.189 54.840 -0.024 0.000 0.752 222 L CB -0.163 41.868 42.059 -0.048 0.000 0.896 222 L HN 1.043 nan 8.230 nan 0.000 0.433 223 Q N -0.678 119.134 119.800 0.019 0.000 2.096 223 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 223 Q C 2.149 178.194 176.000 0.076 0.000 0.982 223 Q CA 1.831 57.661 55.803 0.046 0.000 0.850 223 Q CB -0.247 28.516 28.738 0.041 0.000 0.901 223 Q HN 0.476 nan 8.270 nan 0.000 0.422 224 Q N -0.454 119.383 119.800 0.063 0.000 2.079 224 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 224 Q C 1.857 177.920 176.000 0.106 0.000 0.974 224 Q CA 1.657 57.510 55.803 0.082 0.000 0.840 224 Q CB 0.029 28.794 28.738 0.044 0.000 0.898 224 Q HN 0.417 nan 8.270 nan 0.000 0.430 225 T N 1.373 115.959 114.554 0.055 0.000 2.720 225 T HA -0.184 4.166 4.350 0.000 0.000 0.268 225 T C 1.733 176.487 174.700 0.089 0.000 1.037 225 T CA 1.586 63.712 62.100 0.043 0.000 1.144 225 T CB -0.194 68.675 68.868 0.003 0.000 0.864 225 T HN 0.330 nan 8.240 nan 0.000 0.444 226 M N -0.240 119.421 119.600 0.101 0.000 2.132 226 M HA -0.108 4.372 4.480 0.000 0.000 0.263 226 M C 2.133 178.488 176.300 0.091 0.000 1.065 226 M CA 1.564 56.919 55.300 0.091 0.000 1.122 226 M CB -0.240 32.407 32.600 0.078 0.000 1.365 226 M HN 0.311 nan 8.290 nan 0.000 0.411 227 Y N 1.481 121.789 120.300 0.013 0.000 2.128 227 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 227 Y C 2.150 178.055 175.900 0.010 0.000 1.154 227 Y CA 2.031 60.136 58.100 0.009 0.000 1.149 227 Y CB -0.223 38.242 38.460 0.009 0.000 0.976 227 Y HN 0.291 nan 8.280 nan 0.000 0.505 228 E N -0.019 120.207 120.200 0.043 0.000 2.110 228 E HA -0.216 4.134 4.350 0.000 0.000 0.193 228 E C 2.262 178.813 176.600 -0.082 0.000 0.988 228 E CA 1.626 58.005 56.400 -0.036 0.000 0.804 228 E CB -0.485 29.242 29.700 0.045 0.000 0.745 228 E HN 0.615 nan 8.360 nan 0.000 0.458 229 M N -0.030 119.549 119.600 -0.036 0.000 2.086 229 M HA -0.100 4.380 4.480 0.000 0.000 0.261 229 M C 2.372 178.619 176.300 -0.089 0.000 1.067 229 M CA 1.931 57.210 55.300 -0.034 0.000 1.116 229 M CB -0.564 32.046 32.600 0.016 0.000 1.348 229 M HN 0.149 nan 8.290 nan 0.000 0.407 230 G N -0.445 108.285 108.800 -0.118 0.000 2.402 230 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 230 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 230 G C 1.572 176.354 174.900 -0.196 0.000 1.162 230 G CA 0.586 45.602 45.100 -0.140 0.000 0.777 230 G HN 0.355 nan 8.290 nan 0.000 0.539 231 R N 0.506 120.809 120.500 -0.328 0.000 2.103 231 R HA -0.099 4.241 4.340 0.000 0.000 0.242 231 R C 2.858 179.059 176.300 -0.165 0.000 1.142 231 R CA 1.604 57.511 56.100 -0.322 0.000 0.960 231 R CB -0.386 29.642 30.300 -0.455 0.000 0.858 231 R HN 0.302 nan 8.270 nan 0.000 0.439 232 A N 0.070 122.810 122.820 -0.133 0.000 1.908 232 A HA -0.131 4.189 4.320 0.000 0.000 0.218 232 A C 2.270 179.813 177.584 -0.068 0.000 1.181 232 A CA 1.738 53.724 52.037 -0.084 0.000 0.627 232 A CB -0.564 18.395 19.000 -0.068 0.000 0.818 232 A HN 0.235 nan 8.150 nan 0.000 0.445 233 V N 0.674 120.536 119.914 -0.088 0.000 2.261 233 V HA -0.251 3.869 4.120 0.000 0.000 0.246 233 V C 2.468 178.555 176.094 -0.012 0.000 1.047 233 V CA 1.844 64.099 62.300 -0.075 0.000 1.015 233 V CB -0.704 31.007 31.823 -0.187 0.000 0.642 233 V HN 0.519 nan 8.190 nan 0.000 0.446 234 I N 0.225 120.771 120.570 -0.041 0.000 2.163 234 I HA -0.233 3.937 4.170 0.000 0.000 0.243 234 I C 2.530 178.643 176.117 -0.007 0.000 1.085 234 I CA 1.685 62.980 61.300 -0.009 0.000 1.347 234 I CB -1.436 36.549 38.000 -0.025 0.000 1.044 234 I HN 0.461 nan 8.210 nan 0.000 0.408 235 E N 0.227 120.406 120.200 -0.035 0.000 2.160 235 E HA -0.175 4.175 4.350 0.000 0.000 0.195 235 E C 1.969 178.532 176.600 -0.061 0.000 0.991 235 E CA 1.797 58.173 56.400 -0.040 0.000 0.810 235 E CB -0.053 29.619 29.700 -0.046 0.000 0.742 235 E HN 0.514 nan 8.360 nan 0.000 0.466 236 T N -0.915 113.591 114.554 -0.079 0.000 3.031 236 T HA 0.000 4.351 4.350 0.000 0.000 0.254 236 T C 0.039 174.500 174.700 -0.399 0.000 1.060 236 T CA 0.558 62.532 62.100 -0.210 0.000 1.135 236 T CB 0.039 68.775 68.868 -0.219 0.000 0.896 236 T HN 0.120 nan 8.240 nan 0.000 0.472 237 H N 0.810 119.853 119.070 -0.046 0.000 2.718 237 H HA 0.312 4.868 4.556 0.000 0.000 0.295 237 H C -2.024 173.314 175.328 0.017 0.000 1.051 237 H CA -2.050 53.988 56.048 -0.016 0.000 1.260 237 H CB 1.471 31.220 29.762 -0.022 0.000 1.403 237 H HN -0.024 nan 8.280 nan 0.000 0.488 238 P HA -0.201 nan 4.420 nan 0.000 0.219 238 P C 1.217 178.585 177.300 0.113 0.000 1.146 238 P CA 1.034 64.174 63.100 0.066 0.000 0.808 238 P CB 0.434 32.152 31.700 0.029 0.000 0.779 239 E N -0.434 119.863 120.200 0.162 0.000 2.516 239 E HA -0.048 4.302 4.350 0.000 0.000 0.199 239 E C 0.444 177.231 176.600 0.312 0.000 1.069 239 E CA 0.512 57.037 56.400 0.209 0.000 0.876 239 E CB -0.373 29.440 29.700 0.189 0.000 0.843 239 E HN 0.320 nan 8.360 nan 0.000 0.530 240 I N 1.699 122.418 120.570 0.248 0.000 2.378 240 I HA 0.126 4.296 4.170 0.000 0.000 0.291 240 I C 0.153 176.360 176.117 0.150 0.000 0.992 240 I CA -0.621 60.803 61.300 0.208 0.000 1.154 240 I CB 1.729 39.812 38.000 0.138 0.000 1.315 240 I HN -0.266 nan 8.210 nan 0.000 0.448 241 D N 3.936 124.427 120.400 0.151 0.000 2.327 241 D HA 0.044 4.684 4.640 0.000 0.000 0.205 241 D C 0.082 176.462 176.300 0.134 0.000 0.989 241 D CA 0.846 54.926 54.000 0.133 0.000 0.873 241 D CB 0.586 41.468 40.800 0.138 0.000 0.955 241 D HN 0.732 nan 8.370 nan 0.000 0.515 242 E N -0.796 119.501 120.200 0.162 0.000 2.392 242 E HA 0.375 4.725 4.350 0.000 0.000 0.281 242 E C -1.373 175.344 176.600 0.194 0.000 1.088 242 E CA -0.829 55.660 56.400 0.148 0.000 0.850 242 E CB 1.351 31.148 29.700 0.161 0.000 1.267 242 E HN -0.056 nan 8.360 nan 0.000 0.438 243 I N 0.669 121.311 120.570 0.120 0.000 2.569 243 I HA 0.448 4.618 4.170 0.000 0.000 0.290 243 I C -1.677 174.453 176.117 0.023 0.000 1.088 243 I CA -0.663 60.733 61.300 0.160 0.000 1.047 243 I CB 1.528 39.607 38.000 0.132 0.000 1.237 243 I HN 0.500 nan 8.210 nan 0.000 0.421 244 K N 8.105 128.490 120.400 -0.025 0.000 2.221 244 K HA 0.680 5.000 4.320 0.000 0.000 0.258 244 K C -1.249 175.327 176.600 -0.040 0.000 0.944 244 K CA -0.721 55.472 56.287 -0.156 0.000 0.823 244 K CB 2.300 34.524 32.500 -0.459 0.000 1.113 244 K HN 0.569 nan 8.250 nan 0.000 0.431 245 M N 1.007 120.584 119.600 -0.039 0.000 2.457 245 M HA 0.226 4.707 4.480 0.000 0.000 0.300 245 M C -0.746 175.546 176.300 -0.014 0.000 1.141 245 M CA -0.653 54.645 55.300 -0.002 0.000 0.901 245 M CB 2.472 35.082 32.600 0.016 0.000 1.687 245 M HN 0.407 nan 8.290 nan 0.000 0.449 246 S N 4.126 119.823 115.700 -0.005 0.000 2.718 246 S HA 0.677 5.147 4.470 0.000 0.000 0.294 246 S C -1.361 173.238 174.600 -0.002 0.000 1.157 246 S CA -0.646 57.553 58.200 -0.003 0.000 1.121 246 S CB 0.244 63.445 63.200 0.002 0.000 1.015 246 S HN 0.648 nan 8.310 nan 0.000 0.479 247 L N 7.001 128.224 121.223 -0.000 0.000 2.319 247 L HA 0.580 4.920 4.340 0.000 0.000 0.281 247 L C -2.281 174.587 176.870 -0.003 0.000 1.005 247 L CA -2.106 52.726 54.840 -0.013 0.000 0.828 247 L CB 2.111 44.167 42.059 -0.006 0.000 1.227 247 L HN 0.428 nan 8.230 nan 0.000 0.415 248 P HA 0.106 nan 4.420 nan 0.000 0.284 248 P C -1.024 176.242 177.300 -0.057 0.000 1.253 248 P CA -0.558 62.557 63.100 0.024 0.000 0.800 248 P CB 1.409 33.067 31.700 -0.070 0.000 0.961 249 N N 3.091 121.743 118.700 -0.080 0.000 2.719 249 N HA 0.057 4.797 4.740 0.000 0.000 0.243 249 N C -0.290 174.976 175.510 -0.408 0.000 1.104 249 N CA -0.097 52.850 53.050 -0.172 0.000 0.981 249 N CB -0.180 38.241 38.487 -0.110 0.000 1.290 249 N HN 0.167 nan 8.380 nan 0.000 0.513 250 K N 3.077 123.325 120.400 -0.254 0.000 2.166 250 K HA 0.030 4.350 4.320 0.000 0.000 0.273 250 K C -0.368 176.142 176.600 -0.151 0.000 1.095 250 K CA -0.206 55.933 56.287 -0.247 0.000 0.985 250 K CB -0.211 32.216 32.500 -0.122 0.000 1.172 250 K HN 0.559 nan 8.250 nan 0.000 0.401 251 H N 1.846 120.820 119.070 -0.160 0.000 3.107 251 H HA -0.031 4.525 4.556 0.000 0.000 0.301 251 H C -0.373 174.613 175.328 -0.569 0.000 0.981 251 H CA 0.065 55.860 56.048 -0.422 0.000 1.443 251 H CB 0.165 29.510 29.762 -0.695 0.000 1.479 251 H HN 0.375 nan 8.280 nan 0.000 0.564 252 H N 3.381 122.209 119.070 -0.402 0.000 2.718 252 H HA 0.171 4.727 4.556 0.000 0.000 0.295 252 H C -0.826 174.452 175.328 -0.083 0.000 1.051 252 H CA -0.665 55.249 56.048 -0.222 0.000 1.260 252 H CB -0.067 29.543 29.762 -0.252 0.000 1.403 252 H HN 0.462 nan 8.280 nan 0.000 0.488 253 F N 2.777 122.875 119.950 0.247 0.000 2.424 253 F HA 0.110 4.637 4.527 0.000 0.000 0.356 253 F C 0.396 176.384 175.800 0.313 0.000 1.110 253 F CA -0.851 57.312 58.000 0.271 0.000 1.161 253 F CB 0.499 39.623 39.000 0.206 0.000 1.115 253 F HN 0.354 nan 8.300 nan 0.000 0.507 254 L N 5.407 126.850 121.223 0.367 0.000 2.500 254 L HA 0.222 4.562 4.340 0.000 0.000 0.272 254 L C -0.271 176.625 176.870 0.043 0.000 1.149 254 L CA 0.158 54.972 54.840 -0.042 0.000 0.897 254 L CB 0.095 42.107 42.059 -0.079 0.000 1.178 254 L HN 0.349 nan 8.230 nan 0.000 0.473 255 V N 4.506 124.417 119.914 -0.006 0.000 2.637 255 V HA 0.039 4.160 4.120 0.000 0.000 0.296 255 V C 0.189 176.266 176.094 -0.028 0.000 1.046 255 V CA -0.372 61.947 62.300 0.032 0.000 1.066 255 V CB 1.100 32.953 31.823 0.051 0.000 0.968 255 V HN 0.769 nan 8.190 nan 0.000 0.483 256 D N 4.198 124.573 120.400 -0.041 0.000 2.365 256 D HA 0.242 4.882 4.640 0.000 0.000 0.237 256 D C 0.484 176.670 176.300 -0.190 0.000 1.190 256 D CA 0.060 54.001 54.000 -0.098 0.000 0.867 256 D CB 0.678 41.419 40.800 -0.099 0.000 1.050 256 D HN 0.445 nan 8.370 nan 0.000 0.491 257 L N 2.994 124.119 121.223 -0.164 0.000 2.693 257 L HA 0.095 4.435 4.340 0.000 0.000 0.235 257 L C 1.936 178.654 176.870 -0.253 0.000 1.127 257 L CA -0.231 54.484 54.840 -0.208 0.000 0.914 257 L CB 0.144 42.204 42.059 0.001 0.000 1.193 257 L HN 0.347 nan 8.230 nan 0.000 0.502 258 Q N 0.561 120.234 119.800 -0.212 0.000 2.181 258 Q HA -0.142 4.199 4.340 0.000 0.000 0.205 258 Q C -0.386 175.488 176.000 -0.209 0.000 0.980 258 Q CA 1.457 57.168 55.803 -0.153 0.000 0.862 258 Q CB -1.191 27.483 28.738 -0.108 0.000 0.905 258 Q HN 0.419 nan 8.270 nan 0.000 0.429 259 P HA -0.117 nan 4.420 nan 0.000 0.222 259 P C 0.424 177.607 177.300 -0.196 0.000 1.147 259 P CA 1.073 63.947 63.100 -0.377 0.000 0.790 259 P CB -0.182 31.167 31.700 -0.585 0.000 0.780 260 F N -2.583 117.364 119.950 -0.005 0.000 2.641 260 F HA 0.394 4.921 4.527 0.000 0.000 0.302 260 F C 1.556 177.354 175.800 -0.003 0.000 1.098 260 F CA -0.161 57.836 58.000 -0.005 0.000 1.318 260 F CB -0.187 38.809 39.000 -0.006 0.000 1.035 260 F HN -0.076 nan 8.300 nan 0.000 0.551 261 G N 1.026 109.874 108.800 0.080 0.000 2.148 261 G HA2 -0.263 3.698 3.960 0.000 0.000 0.254 261 G HA3 -0.263 3.698 3.960 0.000 0.000 0.254 261 G C -0.125 174.801 174.900 0.044 0.000 0.981 261 G CA -0.193 44.938 45.100 0.050 0.000 0.670 261 G HN 0.446 nan 8.290 nan 0.000 0.528 262 Q N 0.426 120.253 119.800 0.045 0.000 2.348 262 Q HA 0.555 4.895 4.340 0.000 0.000 0.271 262 Q C -0.427 175.575 176.000 0.003 0.000 1.067 262 Q CA -0.704 55.121 55.803 0.037 0.000 0.839 262 Q CB 1.757 30.537 28.738 0.071 0.000 1.354 262 Q HN 0.455 nan 8.270 nan 0.000 0.447 263 D N 0.204 120.605 120.400 0.002 0.000 2.478 263 D HA 0.204 4.844 4.640 0.000 0.000 0.263 263 D C -0.543 175.747 176.300 -0.016 0.000 1.153 263 D CA -0.665 53.329 54.000 -0.012 0.000 1.038 263 D CB 0.697 41.494 40.800 -0.005 0.000 1.120 263 D HN 0.374 nan 8.370 nan 0.000 0.564 264 N N -0.049 118.632 118.700 -0.032 0.000 2.707 264 N HA 0.217 4.957 4.740 0.000 0.000 0.249 264 N C -2.665 172.812 175.510 -0.056 0.000 1.299 264 N CA -1.577 51.438 53.050 -0.058 0.000 0.769 264 N CB 1.231 39.658 38.487 -0.100 0.000 1.236 264 N HN 0.149 nan 8.380 nan 0.000 0.524 265 P HA 0.142 nan 4.420 nan 0.000 0.235 265 P C -0.801 176.510 177.300 0.019 0.000 1.720 265 P CA 0.027 63.130 63.100 0.005 0.000 1.003 265 P CB -0.569 31.143 31.700 0.020 0.000 1.968 266 N N 0.993 119.683 118.700 -0.017 0.000 2.738 266 N HA -0.156 4.584 4.740 0.000 0.000 0.249 266 N C 0.476 176.045 175.510 0.098 0.000 1.047 266 N CA 0.952 54.031 53.050 0.049 0.000 0.707 266 N CB -1.225 37.381 38.487 0.197 0.000 0.937 266 N HN 0.553 nan 8.380 nan 0.000 0.545 267 E N -1.001 119.118 120.200 -0.135 0.000 2.406 267 E HA 0.123 4.473 4.350 0.000 0.000 0.204 267 E C 0.062 176.651 176.600 -0.018 0.000 0.820 267 E CA 0.210 56.642 56.400 0.053 0.000 1.136 267 E CB 0.676 30.408 29.700 0.053 0.000 1.129 267 E HN 0.062 nan 8.360 nan 0.000 0.530 268 V N 2.947 122.694 119.914 -0.278 0.000 2.364 268 V HA 0.299 4.419 4.120 0.000 0.000 0.272 268 V C -0.786 175.134 176.094 -0.291 0.000 1.036 268 V CA -0.166 62.061 62.300 -0.121 0.000 0.880 268 V CB -0.032 31.769 31.823 -0.036 0.000 0.991 268 V HN 0.041 nan 8.190 nan 0.000 0.460 269 F N 3.344 123.392 119.950 0.162 0.000 2.561 269 F HA 0.518 5.045 4.527 0.000 0.000 0.321 269 F C -0.366 175.584 175.800 0.249 0.000 1.065 269 F CA -1.162 56.963 58.000 0.208 0.000 0.934 269 F CB 1.693 40.822 39.000 0.215 0.000 1.215 269 F HN 0.488 nan 8.300 nan 0.000 0.471 270 Y N 1.484 121.984 120.300 0.333 0.000 2.342 270 Y HA 0.723 5.273 4.550 0.000 0.000 0.338 270 Y C -0.731 175.253 175.900 0.140 0.000 0.965 270 Y CA -1.177 57.054 58.100 0.219 0.000 1.159 270 Y CB 0.958 39.556 38.460 0.229 0.000 1.157 270 Y HN 0.737 nan 8.280 nan 0.000 0.486 271 A N 5.998 128.737 122.820 -0.135 0.000 2.391 271 A HA 0.653 4.974 4.320 0.000 0.000 0.316 271 A C 0.098 177.335 177.584 -0.579 0.000 1.381 271 A CA -0.159 51.525 52.037 -0.588 0.000 0.998 271 A CB -0.678 18.031 19.000 -0.485 0.000 1.147 271 A HN 0.971 nan 8.150 nan 0.000 0.545 272 A N 2.450 124.836 122.820 -0.722 0.000 2.407 272 A HA 0.420 4.740 4.320 0.000 0.000 0.248 272 A C 0.563 178.055 177.584 -0.153 0.000 1.082 272 A CA -0.177 51.597 52.037 -0.438 0.000 0.785 272 A CB 0.198 19.144 19.000 -0.089 0.000 1.020 272 A HN 0.761 nan 8.150 nan 0.000 0.489 273 D N 0.510 120.903 120.400 -0.012 0.000 2.255 273 D HA 0.102 4.742 4.640 0.000 0.000 0.224 273 D C 0.484 176.837 176.300 0.088 0.000 0.997 273 D CA 1.211 55.217 54.000 0.009 0.000 0.906 273 D CB 0.093 40.922 40.800 0.048 0.000 1.047 273 D HN 0.610 nan 8.370 nan 0.000 0.458 274 R N 0.447 121.040 120.500 0.155 0.000 2.725 274 R HA 0.469 4.809 4.340 0.000 0.000 0.277 274 R C -2.202 174.205 176.300 0.178 0.000 0.987 274 R CA -1.291 54.948 56.100 0.232 0.000 0.901 274 R CB 2.159 32.582 30.300 0.205 0.000 1.207 274 R HN 0.089 nan 8.270 nan 0.000 0.463 275 P HA 0.254 nan 4.420 nan 0.000 0.277 275 P C -1.481 175.936 177.300 0.194 0.000 1.271 275 P CA -0.256 62.904 63.100 0.100 0.000 0.795 275 P CB 0.547 32.258 31.700 0.019 0.000 1.101 276 Y N -3.491 116.806 120.300 -0.006 0.000 2.562 276 Y HA 0.656 5.206 4.550 0.000 0.000 0.345 276 Y C 0.033 175.871 175.900 -0.102 0.000 1.045 276 Y CA -1.530 56.454 58.100 -0.194 0.000 1.028 276 Y CB 0.500 38.804 38.460 -0.259 0.000 1.297 276 Y HN 0.546 nan 8.280 nan 0.000 0.463 277 G N 1.367 110.127 108.800 -0.066 0.000 2.503 277 G HA2 0.450 4.410 3.960 0.000 0.000 0.257 277 G HA3 0.450 4.410 3.960 0.000 0.000 0.257 277 G C -1.723 173.180 174.900 0.004 0.000 1.214 277 G CA -0.536 44.555 45.100 -0.015 0.000 0.839 277 G HN 0.746 nan 8.290 nan 0.000 0.559 278 L N 2.158 123.367 121.223 -0.023 0.000 2.427 278 L HA 0.537 4.878 4.340 0.000 0.000 0.264 278 L C -1.165 175.702 176.870 -0.004 0.000 0.989 278 L CA -0.742 54.112 54.840 0.022 0.000 0.865 278 L CB 1.413 43.482 42.059 0.016 0.000 1.209 278 L HN 0.299 nan 8.230 nan 0.000 0.430 279 I N 4.133 124.702 120.570 -0.002 0.000 2.321 279 I HA 0.436 4.606 4.170 0.000 0.000 0.291 279 I C -0.083 176.034 176.117 0.000 0.000 0.998 279 I CA 0.004 61.300 61.300 -0.007 0.000 1.227 279 I CB 1.391 39.383 38.000 -0.012 0.000 1.368 279 I HN 0.562 nan 8.210 nan 0.000 0.466 280 E N 4.754 124.951 120.200 -0.005 0.000 2.266 280 E HA 0.903 5.253 4.350 0.000 0.000 0.268 280 E C -1.141 175.450 176.600 -0.015 0.000 0.879 280 E CA -1.027 55.365 56.400 -0.013 0.000 0.762 280 E CB 2.507 32.193 29.700 -0.024 0.000 1.199 280 E HN 0.633 nan 8.360 nan 0.000 0.422 281 A N 1.522 124.328 122.820 -0.023 0.000 2.608 281 A HA 0.654 4.974 4.320 0.000 0.000 0.292 281 A C -1.138 176.417 177.584 -0.048 0.000 1.066 281 A CA -0.741 51.285 52.037 -0.018 0.000 0.676 281 A CB 1.980 20.999 19.000 0.032 0.000 1.277 281 A HN 0.407 nan 8.150 nan 0.000 0.413 282 T N 1.376 115.898 114.554 -0.053 0.000 2.792 282 T HA 0.585 4.935 4.350 0.000 0.000 0.280 282 T C -0.791 173.899 174.700 -0.016 0.000 0.990 282 T CA 0.036 62.085 62.100 -0.086 0.000 0.960 282 T CB 0.448 69.228 68.868 -0.147 0.000 0.939 282 T HN 0.388 nan 8.240 nan 0.000 0.439 283 I N 4.305 124.865 120.570 -0.015 0.000 2.355 283 I HA 0.341 4.511 4.170 0.000 0.000 0.288 283 I C 0.204 176.325 176.117 0.006 0.000 0.999 283 I CA -0.317 60.981 61.300 -0.003 0.000 1.163 283 I CB 1.411 39.364 38.000 -0.078 0.000 1.316 283 I HN 0.593 nan 8.210 nan 0.000 0.454 284 Q N 4.896 124.714 119.800 0.029 0.000 2.458 284 Q HA 0.628 4.969 4.340 0.000 0.000 0.282 284 Q C -0.512 175.517 176.000 0.048 0.000 1.106 284 Q CA -1.235 54.597 55.803 0.048 0.000 0.814 284 Q CB 1.937 30.713 28.738 0.063 0.000 1.425 284 Q HN 0.445 nan 8.270 nan 0.000 0.437 285 R N 1.220 121.755 120.500 0.059 0.000 2.442 285 R HA 0.021 4.361 4.340 0.000 0.000 0.291 285 R C -0.247 176.087 176.300 0.057 0.000 1.069 285 R CA -0.030 56.102 56.100 0.054 0.000 1.022 285 R CB 0.653 30.991 30.300 0.063 0.000 0.976 285 R HN 0.695 nan 8.270 nan 0.000 0.443 286 E N 2.654 122.884 120.200 0.051 0.000 2.465 286 E HA -0.041 4.309 4.350 0.000 0.000 0.260 286 E C 0.490 177.121 176.600 0.051 0.000 0.980 286 E CA 1.330 57.760 56.400 0.051 0.000 0.927 286 E CB 0.314 30.041 29.700 0.046 0.000 0.934 286 E HN 0.914 nan 8.360 nan 0.000 0.459 287 G N 3.141 111.973 108.800 0.053 0.000 2.195 287 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 287 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 287 G C 0.271 175.209 174.900 0.064 0.000 0.984 287 G CA 0.387 45.519 45.100 0.053 0.000 0.633 287 G HN 0.826 nan 8.290 nan 0.000 0.525 288 S N -0.045 115.699 115.700 0.073 0.000 2.600 288 S HA 0.534 5.004 4.470 0.000 0.000 0.265 288 S C 0.577 175.238 174.600 0.102 0.000 1.325 288 S CA 0.227 58.482 58.200 0.092 0.000 1.002 288 S CB 1.385 64.647 63.200 0.103 0.000 0.921 288 S HN 0.769 nan 8.310 nan 0.000 0.554 289 R N 0.389 120.964 120.500 0.126 0.000 2.585 289 R HA 0.223 4.563 4.340 0.000 0.000 0.275 289 R C 1.253 177.643 176.300 0.149 0.000 1.018 289 R CA 0.517 56.701 56.100 0.139 0.000 1.072 289 R CB -0.016 30.392 30.300 0.181 0.000 0.953 289 R HN 0.866 nan 8.270 nan 0.000 0.419 290 A N 3.175 126.067 122.820 0.121 0.000 1.898 290 A HA -0.065 4.255 4.320 0.000 0.000 0.214 290 A C 0.554 178.221 177.584 0.138 0.000 1.183 290 A CA 1.379 53.480 52.037 0.106 0.000 0.622 290 A CB 0.132 19.176 19.000 0.073 0.000 0.824 290 A HN 0.784 nan 8.150 nan 0.000 0.444 291 D N -1.429 119.067 120.400 0.161 0.000 2.552 291 D HA 0.283 4.923 4.640 0.000 0.000 0.285 291 D C -0.539 175.908 176.300 0.244 0.000 1.206 291 D CA -0.428 53.696 54.000 0.206 0.000 0.826 291 D CB -0.267 40.608 40.800 0.124 0.000 1.179 291 D HN 0.426 nan 8.370 nan 0.000 0.508 292 H N 1.239 120.468 119.070 0.265 0.000 2.897 292 H HA 0.123 4.679 4.556 0.000 0.000 0.347 292 H C -1.489 173.901 175.328 0.102 0.000 1.068 292 H CA -0.757 55.376 56.048 0.141 0.000 1.426 292 H CB 1.287 31.089 29.762 0.067 0.000 1.410 292 H HN 0.170 nan 8.280 nan 0.000 0.597 293 P HA -0.136 nan 4.420 nan 0.000 0.222 293 P C 1.567 178.895 177.300 0.048 0.000 1.147 293 P CA 0.961 64.030 63.100 -0.051 0.000 0.790 293 P CB 0.103 31.708 31.700 -0.158 0.000 0.780 294 I N -1.859 118.813 120.570 0.170 0.000 2.423 294 I HA -0.193 3.977 4.170 0.000 0.000 0.254 294 I C 1.257 177.258 176.117 -0.195 0.000 1.151 294 I CA 1.326 62.573 61.300 -0.088 0.000 1.421 294 I CB -0.148 37.666 38.000 -0.311 0.000 1.079 294 I HN 0.009 nan 8.210 nan 0.000 0.431 295 W N -0.154 121.204 121.300 0.096 0.000 2.699 295 W HA -0.050 4.610 4.660 -0.000 0.000 0.249 295 W C 2.563 179.095 176.519 0.022 0.000 1.280 295 W CA 0.135 57.505 57.345 0.041 0.000 1.345 295 W CB -0.165 29.323 29.460 0.046 0.000 1.128 295 W HN 0.007 nan 8.180 nan 0.000 0.642 296 S N -0.291 115.524 115.700 0.192 0.000 2.406 296 S HA 0.030 4.500 4.470 0.000 0.000 0.224 296 S C 1.088 175.724 174.600 0.060 0.000 1.030 296 S CA 1.020 59.288 58.200 0.112 0.000 0.958 296 S CB -0.990 62.254 63.200 0.073 0.000 0.811 296 S HN 0.514 nan 8.310 nan 0.000 0.489 297 N N 0.000 118.716 118.700 0.026 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 297 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667