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 1w47_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.183 176.300 -0.195 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.181 0.000 1.302 2 I N -0.817 119.606 120.570 -0.244 0.000 2.664 2 I HA 0.675 4.846 4.170 0.000 0.000 0.308 2 I C -1.112 174.737 176.117 -0.447 0.000 0.984 2 I CA -0.459 60.718 61.300 -0.205 0.000 1.213 2 I CB 1.442 39.385 38.000 -0.095 0.000 1.379 2 I HN 0.587 nan 8.210 nan 0.000 0.501 3 H N 4.952 123.979 119.070 -0.073 0.000 2.690 3 H HA 0.586 5.143 4.556 0.001 0.000 0.368 3 H C -1.004 174.070 175.328 -0.423 0.000 1.150 3 H CA -0.602 55.300 56.048 -0.243 0.000 1.174 3 H CB 2.446 32.057 29.762 -0.252 0.000 1.684 3 H HN 0.510 nan 8.280 nan 0.000 0.538 4 L N 2.274 123.259 121.223 -0.397 0.000 2.331 4 L HA 0.486 4.826 4.340 0.000 0.000 0.275 4 L C -1.051 175.488 176.870 -0.553 0.000 1.022 4 L CA -0.797 53.840 54.840 -0.338 0.000 0.812 4 L CB 0.967 42.942 42.059 -0.139 0.000 1.257 4 L HN 0.460 nan 8.230 nan 0.000 0.435 5 Y N -0.589 119.770 120.300 0.099 0.000 2.597 5 Y HA 0.483 5.034 4.550 0.001 0.000 0.340 5 Y C -0.844 175.101 175.900 0.075 0.000 1.097 5 Y CA -1.410 56.759 58.100 0.116 0.000 1.037 5 Y CB 1.827 40.398 38.460 0.185 0.000 1.305 5 Y HN 0.651 nan 8.280 nan 0.000 0.463 6 D N -0.636 119.929 120.400 0.275 0.000 2.592 6 D HA 0.594 5.234 4.640 0.000 0.000 0.263 6 D C 0.624 177.032 176.300 0.181 0.000 1.132 6 D CA -0.466 53.629 54.000 0.159 0.000 0.996 6 D CB 1.083 41.947 40.800 0.107 0.000 1.442 6 D HN 0.629 nan 8.370 nan 0.000 0.486 7 A N 0.498 123.389 122.820 0.118 0.000 1.915 7 A HA -0.314 4.006 4.320 0.000 0.000 0.220 7 A C 1.787 179.471 177.584 0.166 0.000 1.198 7 A CA 2.172 54.288 52.037 0.133 0.000 0.647 7 A CB -0.864 18.183 19.000 0.079 0.000 0.825 7 A HN 0.610 nan 8.150 nan 0.000 0.456 8 K N -0.129 120.346 120.400 0.125 0.000 2.001 8 K HA -0.123 4.197 4.320 0.000 0.000 0.208 8 K C 2.476 179.146 176.600 0.118 0.000 1.048 8 K CA 1.733 58.081 56.287 0.101 0.000 0.932 8 K CB -0.310 32.235 32.500 0.074 0.000 0.715 8 K HN 0.675 nan 8.250 nan 0.000 0.437 9 S N 0.724 116.525 115.700 0.168 0.000 2.423 9 S HA -0.152 4.318 4.470 0.000 0.000 0.231 9 S C 1.904 176.629 174.600 0.208 0.000 1.014 9 S CA 0.715 59.036 58.200 0.203 0.000 0.965 9 S CB -0.485 62.880 63.200 0.274 0.000 0.785 9 S HN 0.296 nan 8.310 nan 0.000 0.495 10 F N 2.964 122.946 119.950 0.054 0.000 2.146 10 F HA 0.202 4.729 4.527 0.000 0.000 0.298 10 F C 2.484 178.219 175.800 -0.107 0.000 1.096 10 F CA 0.598 58.507 58.000 -0.151 0.000 1.275 10 F CB -0.892 38.020 39.000 -0.146 0.000 1.008 10 F HN 0.281 nan 8.300 nan 0.000 0.480 11 A N 0.258 123.032 122.820 -0.077 0.000 1.930 11 A HA -0.175 4.145 4.320 0.000 0.000 0.217 11 A C 2.255 179.736 177.584 -0.172 0.000 1.175 11 A CA 1.686 53.633 52.037 -0.151 0.000 0.627 11 A CB -0.612 18.377 19.000 -0.017 0.000 0.815 11 A HN 0.444 nan 8.150 nan 0.000 0.443 12 K N -0.850 119.493 120.400 -0.095 0.000 2.057 12 K HA -0.080 4.241 4.320 0.000 0.000 0.206 12 K C 1.926 178.464 176.600 -0.104 0.000 1.050 12 K CA 1.276 57.524 56.287 -0.065 0.000 0.935 12 K CB -0.368 32.129 32.500 -0.006 0.000 0.715 12 K HN 0.408 nan 8.250 nan 0.000 0.439 13 L N 1.530 122.652 121.223 -0.169 0.000 2.012 13 L HA -0.178 4.162 4.340 0.000 0.000 0.210 13 L C 2.173 178.896 176.870 -0.245 0.000 1.073 13 L CA 1.691 56.412 54.840 -0.198 0.000 0.748 13 L CB -0.238 41.629 42.059 -0.321 0.000 0.891 13 L HN 0.027 nan 8.230 nan 0.000 0.431 14 R N -0.038 120.209 120.500 -0.421 0.000 2.081 14 R HA -0.060 4.280 4.340 0.000 0.000 0.235 14 R C 2.228 178.470 176.300 -0.097 0.000 1.131 14 R CA 1.383 57.297 56.100 -0.310 0.000 0.960 14 R CB -1.230 28.805 30.300 -0.442 0.000 0.856 14 R HN 0.573 nan 8.270 nan 0.000 0.436 15 A N 1.052 123.811 122.820 -0.101 0.000 1.902 15 A HA -0.087 4.234 4.320 0.000 0.000 0.217 15 A C 2.383 180.011 177.584 0.073 0.000 1.181 15 A CA 1.861 53.886 52.037 -0.020 0.000 0.623 15 A CB -0.544 18.425 19.000 -0.051 0.000 0.818 15 A HN 0.354 nan 8.150 nan 0.000 0.443 16 A N -0.649 122.190 122.820 0.033 0.000 1.898 16 A HA -0.195 4.126 4.320 0.000 0.000 0.216 16 A C 2.118 179.774 177.584 0.120 0.000 1.181 16 A CA 1.645 53.723 52.037 0.068 0.000 0.620 16 A CB -0.547 18.473 19.000 0.033 0.000 0.819 16 A HN 0.660 nan 8.150 nan 0.000 0.442 17 Q N -2.105 117.752 119.800 0.095 0.000 2.119 17 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 17 Q C 1.993 178.093 176.000 0.168 0.000 0.972 17 Q CA 1.645 57.514 55.803 0.111 0.000 0.847 17 Q CB -0.364 28.400 28.738 0.044 0.000 0.903 17 Q HN 0.818 nan 8.270 nan 0.000 0.433 18 Y N 1.037 121.385 120.300 0.081 0.000 2.181 18 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 18 Y C 2.245 178.295 175.900 0.250 0.000 1.146 18 Y CA 1.467 59.679 58.100 0.188 0.000 1.164 18 Y CB -0.259 38.273 38.460 0.120 0.000 0.982 18 Y HN 0.095 nan 8.280 nan 0.000 0.515 19 A N 0.220 123.243 122.820 0.338 0.000 1.969 19 A HA -0.055 4.266 4.320 0.000 0.000 0.218 19 A C 2.356 180.029 177.584 0.148 0.000 1.169 19 A CA 1.419 53.596 52.037 0.233 0.000 0.635 19 A CB -1.380 17.727 19.000 0.179 0.000 0.810 19 A HN 0.575 nan 8.150 nan 0.000 0.445 20 A N -1.707 121.214 122.820 0.169 0.000 2.024 20 A HA -0.025 4.295 4.320 0.000 0.000 0.220 20 A C 1.895 179.538 177.584 0.098 0.000 1.164 20 A CA 1.717 53.867 52.037 0.188 0.000 0.643 20 A CB -0.492 18.660 19.000 0.255 0.000 0.806 20 A HN 0.726 nan 8.150 nan 0.000 0.451 21 F N -1.709 118.167 119.950 -0.123 0.000 2.490 21 F HA 0.162 4.689 4.527 0.000 0.000 0.280 21 F C 2.333 177.946 175.800 -0.312 0.000 1.030 21 F CA 0.940 58.779 58.000 -0.268 0.000 1.367 21 F CB 0.001 38.732 39.000 -0.448 0.000 1.131 21 F HN 0.263 nan 8.300 nan 0.000 0.632 22 H N -0.825 118.139 119.070 -0.177 0.000 2.403 22 H HA 0.029 4.586 4.556 0.000 0.000 0.298 22 H C 1.897 177.135 175.328 -0.150 0.000 1.059 22 H CA 2.046 57.952 56.048 -0.237 0.000 1.363 22 H CB -0.310 29.269 29.762 -0.306 0.000 1.410 22 H HN 0.376 nan 8.280 nan 0.000 0.528 23 T N -2.596 111.989 114.554 0.051 0.000 2.955 23 T HA 0.061 4.411 4.350 0.000 0.000 0.251 23 T C 0.506 175.214 174.700 0.013 0.000 1.002 23 T CA -0.391 61.734 62.100 0.042 0.000 0.970 23 T CB 0.338 69.261 68.868 0.091 0.000 1.091 23 T HN -0.115 nan 8.240 nan 0.000 0.495 24 D N 2.650 123.059 120.400 0.016 0.000 2.378 24 D HA 0.501 5.141 4.640 0.000 0.000 0.238 24 D C 0.311 176.611 176.300 -0.000 0.000 1.180 24 D CA 0.210 54.226 54.000 0.026 0.000 0.895 24 D CB 0.623 41.466 40.800 0.072 0.000 1.192 24 D HN 0.561 nan 8.370 nan 0.000 0.438 25 A N 2.367 125.197 122.820 0.017 0.000 2.450 25 A HA 0.359 4.679 4.320 0.000 0.000 0.255 25 A C -2.158 175.437 177.584 0.018 0.000 1.096 25 A CA -1.078 50.965 52.037 0.011 0.000 0.778 25 A CB -0.121 18.893 19.000 0.023 0.000 1.031 25 A HN 0.316 nan 8.150 nan 0.000 0.494 26 P HA 0.191 nan 4.420 nan 0.000 0.261 26 P C 1.070 178.396 177.300 0.043 0.000 1.183 26 P CA 2.030 65.128 63.100 -0.003 0.000 0.761 26 P CB 0.533 32.225 31.700 -0.013 0.000 0.785 27 G N 2.763 111.606 108.800 0.073 0.000 2.179 27 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 27 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 27 G C 1.290 176.317 174.900 0.213 0.000 0.977 27 G CA 0.577 45.755 45.100 0.129 0.000 0.641 27 G HN 0.546 nan 8.290 nan 0.000 0.533 28 S N -1.169 114.637 115.700 0.178 0.000 2.383 28 S HA -0.104 4.366 4.470 0.000 0.000 0.227 28 S C 1.855 176.604 174.600 0.248 0.000 1.026 28 S CA 1.424 59.727 58.200 0.172 0.000 0.981 28 S CB -0.453 62.810 63.200 0.105 0.000 0.818 28 S HN 0.761 nan 8.310 nan 0.000 0.472 29 W N 1.856 123.210 121.300 0.089 0.000 2.358 29 W HA -0.118 4.542 4.660 0.000 0.000 0.303 29 W C 1.893 178.493 176.519 0.134 0.000 1.208 29 W CA 0.977 58.381 57.345 0.098 0.000 1.274 29 W CB -0.793 28.712 29.460 0.074 0.000 1.138 29 W HN 0.384 nan 8.180 nan 0.000 0.515 30 F N 2.169 122.321 119.950 0.338 0.000 2.134 30 F HA -0.243 4.285 4.527 0.001 0.000 0.299 30 F C 2.016 177.876 175.800 0.100 0.000 1.097 30 F CA 2.477 60.592 58.000 0.191 0.000 1.264 30 F CB -0.699 38.368 39.000 0.113 0.000 1.001 30 F HN -0.284 nan 8.300 nan 0.000 0.479 31 D N -1.004 119.491 120.400 0.160 0.000 2.144 31 D HA -0.224 4.417 4.640 0.000 0.000 0.199 31 D C 2.284 178.535 176.300 -0.082 0.000 0.984 31 D CA 1.513 55.516 54.000 0.005 0.000 0.834 31 D CB -0.715 40.145 40.800 0.099 0.000 0.955 31 D HN 0.492 nan 8.370 nan 0.000 0.465 32 H N 0.411 119.407 119.070 -0.123 0.000 2.321 32 H HA -0.111 4.445 4.556 0.000 0.000 0.300 32 H C 1.865 177.042 175.328 -0.251 0.000 1.087 32 H CA 2.272 58.200 56.048 -0.200 0.000 1.319 32 H CB 0.212 29.804 29.762 -0.284 0.000 1.379 32 H HN 0.212 nan 8.280 nan 0.000 0.501 33 T N -1.893 112.448 114.554 -0.354 0.000 2.915 33 T HA -0.050 4.301 4.350 0.000 0.000 0.269 33 T C 2.283 176.710 174.700 -0.455 0.000 1.071 33 T CA 1.156 62.992 62.100 -0.440 0.000 1.132 33 T CB -0.434 68.262 68.868 -0.287 0.000 0.878 33 T HN 0.153 nan 8.240 nan 0.000 0.479 34 S N 1.382 116.789 115.700 -0.487 0.000 2.382 34 S HA 0.060 4.530 4.470 0.000 0.000 0.228 34 S C 2.384 176.797 174.600 -0.313 0.000 1.027 34 S CA 1.091 59.024 58.200 -0.444 0.000 0.991 34 S CB -1.035 61.874 63.200 -0.486 0.000 0.823 34 S HN 0.783 nan 8.310 nan 0.000 0.469 35 G N 1.176 109.788 108.800 -0.313 0.000 2.418 35 G HA2 -0.148 3.813 3.960 0.000 0.000 0.217 35 G HA3 -0.148 3.813 3.960 0.000 0.000 0.217 35 G C 1.439 176.175 174.900 -0.273 0.000 1.158 35 G CA 0.963 45.907 45.100 -0.259 0.000 0.771 35 G HN 0.429 nan 8.290 nan 0.000 0.545 36 V N 0.860 120.546 119.914 -0.380 0.000 2.407 36 V HA -0.100 4.020 4.120 0.000 0.000 0.248 36 V C 2.898 178.864 176.094 -0.213 0.000 1.055 36 V CA 1.327 63.441 62.300 -0.310 0.000 1.049 36 V CB -0.374 31.221 31.823 -0.380 0.000 0.662 36 V HN 0.328 nan 8.190 nan 0.000 0.455 37 L N 0.444 121.531 121.223 -0.226 0.000 2.056 37 L HA -0.175 4.166 4.340 0.000 0.000 0.207 37 L C 2.691 179.498 176.870 -0.105 0.000 1.078 37 L CA 1.931 56.681 54.840 -0.149 0.000 0.749 37 L CB -0.682 41.284 42.059 -0.155 0.000 0.901 37 L HN 0.524 nan 8.230 nan 0.000 0.433 38 E N -0.339 119.789 120.200 -0.121 0.000 2.347 38 E HA -0.148 4.203 4.350 0.000 0.000 0.196 38 E C 1.817 178.375 176.600 -0.070 0.000 1.008 38 E CA 1.156 57.504 56.400 -0.086 0.000 0.852 38 E CB -0.214 29.433 29.700 -0.090 0.000 0.783 38 E HN 0.472 nan 8.360 nan 0.000 0.505 39 S N 0.504 116.154 115.700 -0.083 0.000 2.593 39 S HA 0.109 4.580 4.470 0.000 0.000 0.217 39 S C 0.696 175.268 174.600 -0.046 0.000 0.966 39 S CA -0.518 57.643 58.200 -0.065 0.000 0.914 39 S CB 0.046 63.199 63.200 -0.078 0.000 0.776 39 S HN 0.041 nan 8.310 nan 0.000 0.523 40 V N 2.717 122.606 119.914 -0.042 0.000 2.546 40 V HA 0.229 4.349 4.120 0.000 0.000 0.284 40 V C 0.435 176.525 176.094 -0.007 0.000 1.050 40 V CA -0.739 61.549 62.300 -0.020 0.000 0.981 40 V CB 1.082 32.896 31.823 -0.015 0.000 0.990 40 V HN 0.499 nan 8.190 nan 0.000 0.474 41 E N 3.072 123.277 120.200 0.008 0.000 2.442 41 E HA -0.004 4.346 4.350 0.000 0.000 0.262 41 E C -0.292 176.321 176.600 0.023 0.000 1.004 41 E CA -0.082 56.329 56.400 0.018 0.000 0.928 41 E CB 0.341 30.062 29.700 0.034 0.000 0.937 41 E HN 0.579 nan 8.360 nan 0.000 0.446 42 D N 0.997 121.409 120.400 0.020 0.000 2.449 42 D HA 0.007 4.648 4.640 0.000 0.000 0.236 42 D C 1.219 177.543 176.300 0.040 0.000 1.149 42 D CA 1.437 55.450 54.000 0.021 0.000 0.878 42 D CB 1.103 41.912 40.800 0.015 0.000 1.198 42 D HN 0.755 nan 8.370 nan 0.000 0.446 43 G N 2.124 110.943 108.800 0.032 0.000 2.267 43 G HA2 -0.295 3.666 3.960 0.000 0.000 0.257 43 G HA3 -0.295 3.666 3.960 0.000 0.000 0.257 43 G C 0.619 175.540 174.900 0.035 0.000 0.998 43 G CA 0.559 45.689 45.100 0.051 0.000 0.620 43 G HN 0.575 nan 8.290 nan 0.000 0.529 44 T N 3.981 118.552 114.554 0.027 0.000 2.817 44 T HA 0.440 4.790 4.350 0.000 0.000 0.295 44 T C -2.063 172.546 174.700 -0.151 0.000 0.958 44 T CA -0.145 61.932 62.100 -0.038 0.000 1.157 44 T CB 1.338 70.218 68.868 0.019 0.000 0.898 44 T HN 0.147 nan 8.240 nan 0.000 0.536 45 P HA 0.086 nan 4.420 nan 0.000 0.267 45 P C 0.697 177.931 177.300 -0.109 0.000 1.205 45 P CA -0.144 62.789 63.100 -0.279 0.000 0.765 45 P CB 0.559 31.983 31.700 -0.460 0.000 0.828 46 V N 1.539 121.444 119.914 -0.015 0.000 3.497 46 V HA 0.423 4.543 4.120 0.000 0.000 0.272 46 V C -0.061 176.119 176.094 0.142 0.000 1.474 46 V CA 0.240 62.604 62.300 0.108 0.000 1.025 46 V CB 0.102 32.030 31.823 0.175 0.000 0.820 46 V HN 0.282 nan 8.190 nan 0.000 0.437 47 L N 1.527 122.750 121.223 -0.001 0.000 2.493 47 L HA 0.945 5.285 4.340 0.000 0.000 0.265 47 L C -0.731 176.076 176.870 -0.105 0.000 0.954 47 L CA -0.317 54.415 54.840 -0.180 0.000 0.844 47 L CB 1.743 43.556 42.059 -0.411 0.000 1.302 47 L HN 0.298 nan 8.230 nan 0.000 0.405 48 A N 5.801 128.513 122.820 -0.180 0.000 2.343 48 A HA 0.846 5.166 4.320 0.000 0.000 0.316 48 A C -1.336 176.182 177.584 -0.110 0.000 1.104 48 A CA -0.440 51.531 52.037 -0.111 0.000 0.768 48 A CB 1.103 20.013 19.000 -0.151 0.000 1.213 48 A HN 0.840 nan 8.150 nan 0.000 0.456 49 I N 1.633 122.185 120.570 -0.030 0.000 2.769 49 I HA 0.684 4.855 4.170 0.000 0.000 0.298 49 I C 0.406 176.548 176.117 0.042 0.000 1.128 49 I CA -0.698 60.581 61.300 -0.035 0.000 1.031 49 I CB 2.076 40.020 38.000 -0.093 0.000 1.235 49 I HN 0.755 nan 8.210 nan 0.000 0.423 50 G N 5.811 114.655 108.800 0.073 0.000 2.390 50 G HA2 0.494 4.454 3.960 0.000 0.000 0.270 50 G HA3 0.494 4.454 3.960 0.000 0.000 0.270 50 G C -0.269 174.778 174.900 0.245 0.000 1.211 50 G CA -0.335 44.853 45.100 0.147 0.000 0.842 50 G HN 0.625 nan 8.290 nan 0.000 0.519 51 V N 0.748 120.825 119.914 0.271 0.000 3.234 51 V HA 0.491 4.611 4.120 0.000 0.000 0.317 51 V C 1.508 177.811 176.094 0.348 0.000 1.081 51 V CA -0.306 62.218 62.300 0.374 0.000 1.037 51 V CB 1.441 33.455 31.823 0.318 0.000 1.148 51 V HN 0.851 nan 8.190 nan 0.000 0.453 52 E N 1.197 121.613 120.200 0.361 0.000 2.086 52 E HA -0.284 4.066 4.350 0.000 0.000 0.205 52 E C 2.120 178.724 176.600 0.008 0.000 1.027 52 E CA 2.749 59.155 56.400 0.011 0.000 0.830 52 E CB -0.268 29.466 29.700 0.056 0.000 0.751 52 E HN 1.041 nan 8.360 nan 0.000 0.456 53 S N -1.673 114.067 115.700 0.067 0.000 2.370 53 S HA -0.098 4.373 4.470 0.000 0.000 0.226 53 S C 1.757 176.372 174.600 0.025 0.000 1.033 53 S CA 1.511 59.726 58.200 0.026 0.000 1.011 53 S CB -0.077 63.126 63.200 0.004 0.000 0.852 53 S HN 0.614 nan 8.310 nan 0.000 0.457 54 G N 0.474 109.312 108.800 0.064 0.000 2.813 54 G HA2 -0.068 3.893 3.960 0.000 0.000 0.194 54 G HA3 -0.068 3.893 3.960 0.000 0.000 0.194 54 G C -0.370 174.583 174.900 0.088 0.000 1.010 54 G CA 0.018 45.159 45.100 0.069 0.000 0.771 54 G HN 0.491 nan 8.290 nan 0.000 0.485 55 D N 0.915 121.368 120.400 0.088 0.000 2.372 55 D HA 0.623 5.263 4.640 0.000 0.000 0.243 55 D C 0.657 177.087 176.300 0.217 0.000 1.297 55 D CA 1.066 55.144 54.000 0.130 0.000 0.958 55 D CB 1.104 41.942 40.800 0.062 0.000 1.114 55 D HN 0.819 nan 8.370 nan 0.000 0.496 56 A N 0.072 123.042 122.820 0.251 0.000 2.414 56 A HA 0.646 4.966 4.320 0.000 0.000 0.306 56 A C -0.348 177.283 177.584 0.079 0.000 1.054 56 A CA -0.808 51.322 52.037 0.155 0.000 0.724 56 A CB 0.896 19.942 19.000 0.077 0.000 1.267 56 A HN 0.514 nan 8.150 nan 0.000 0.418 57 I N -0.429 120.113 120.570 -0.047 0.000 2.577 57 I HA 0.859 5.029 4.170 0.000 0.000 0.305 57 I C -0.850 175.109 176.117 -0.262 0.000 0.986 57 I CA -1.014 60.114 61.300 -0.287 0.000 1.189 57 I CB 1.746 39.509 38.000 -0.394 0.000 1.355 57 I HN 0.243 nan 8.210 nan 0.000 0.476 58 V N 4.102 123.757 119.914 -0.432 0.000 2.680 58 V HA 0.536 4.657 4.120 0.000 0.000 0.309 58 V C -0.666 175.115 176.094 -0.521 0.000 1.052 58 V CA -0.366 61.743 62.300 -0.319 0.000 0.908 58 V CB 1.593 33.271 31.823 -0.242 0.000 1.001 58 V HN 0.571 nan 8.190 nan 0.000 0.431 59 F N 2.023 121.870 119.950 -0.171 0.000 2.561 59 F HA 0.626 5.153 4.527 0.000 0.000 0.321 59 F C 0.179 175.910 175.800 -0.116 0.000 1.065 59 F CA -0.957 56.960 58.000 -0.139 0.000 0.934 59 F CB 1.560 40.478 39.000 -0.137 0.000 1.215 59 F HN 0.663 nan 8.300 nan 0.000 0.471 60 D N 0.245 120.704 120.400 0.099 0.000 2.437 60 D HA 0.176 4.816 4.640 0.000 0.000 0.259 60 D C 0.615 176.959 176.300 0.072 0.000 1.118 60 D CA -0.745 53.279 54.000 0.041 0.000 1.017 60 D CB 0.786 41.589 40.800 0.006 0.000 1.120 60 D HN 0.668 nan 8.370 nan 0.000 0.541 61 K N -0.249 120.179 120.400 0.045 0.000 2.442 61 K HA -0.171 4.149 4.320 0.000 0.000 0.200 61 K C 0.290 176.904 176.600 0.023 0.000 1.045 61 K CA 1.284 57.594 56.287 0.039 0.000 0.937 61 K CB -0.660 31.845 32.500 0.008 0.000 0.757 61 K HN 0.340 nan 8.250 nan 0.000 0.474 62 N N 0.410 119.127 118.700 0.028 0.000 2.251 62 N HA 0.236 4.977 4.740 0.000 0.000 0.217 62 N C -0.465 175.066 175.510 0.035 0.000 1.124 62 N CA 0.307 53.368 53.050 0.018 0.000 0.843 62 N CB 1.053 39.547 38.487 0.013 0.000 1.024 62 N HN 0.338 nan 8.380 nan 0.000 0.501 63 A N 0.174 123.032 122.820 0.063 0.000 2.860 63 A HA -0.204 4.116 4.320 0.000 0.000 0.267 63 A C -0.109 177.619 177.584 0.240 0.000 1.421 63 A CA 0.847 52.941 52.037 0.095 0.000 0.831 63 A CB -1.343 17.643 19.000 -0.024 0.000 1.041 63 A HN 0.272 nan 8.150 nan 0.000 0.623 64 Q N 0.038 119.948 119.800 0.183 0.000 2.271 64 Q HA 0.443 4.783 4.340 0.000 0.000 0.258 64 Q C 0.450 176.453 176.000 0.005 0.000 0.936 64 Q CA -0.400 55.465 55.803 0.102 0.000 0.909 64 Q CB 1.063 29.818 28.738 0.029 0.000 1.253 64 Q HN 0.627 nan 8.270 nan 0.000 0.440 65 R N 1.670 122.068 120.500 -0.170 0.000 2.590 65 R HA 0.278 4.618 4.340 0.000 0.000 0.274 65 R C 0.069 176.184 176.300 -0.309 0.000 1.061 65 R CA 0.079 55.874 56.100 -0.507 0.000 1.081 65 R CB 0.461 30.443 30.300 -0.530 0.000 0.984 65 R HN 0.503 nan 8.270 nan 0.000 0.448 66 I N 3.342 123.706 120.570 -0.344 0.000 2.321 66 I HA 0.039 4.210 4.170 0.000 0.000 0.291 66 I C 1.417 177.416 176.117 -0.197 0.000 0.998 66 I CA -0.343 60.835 61.300 -0.202 0.000 1.227 66 I CB 1.808 39.699 38.000 -0.182 0.000 1.368 66 I HN 0.535 nan 8.210 nan 0.000 0.466 67 V N 3.146 122.988 119.914 -0.121 0.000 2.685 67 V HA 0.426 4.546 4.120 0.000 0.000 0.244 67 V C 0.772 176.848 176.094 -0.031 0.000 1.054 67 V CA 0.487 62.727 62.300 -0.099 0.000 1.076 67 V CB -0.089 31.691 31.823 -0.071 0.000 0.725 67 V HN 0.682 nan 8.190 nan 0.000 0.467 68 A N -0.651 122.175 122.820 0.010 0.000 2.427 68 A HA 0.783 5.103 4.320 0.000 0.000 0.298 68 A C -1.647 176.014 177.584 0.129 0.000 1.036 68 A CA -0.454 51.615 52.037 0.053 0.000 0.701 68 A CB 1.491 20.508 19.000 0.029 0.000 1.250 68 A HN 0.647 nan 8.150 nan 0.000 0.412 69 Y N 2.010 122.296 120.300 -0.024 0.000 2.298 69 Y HA 0.435 4.986 4.550 0.000 0.000 0.322 69 Y C -0.218 175.677 175.900 -0.009 0.000 1.138 69 Y CA -0.463 57.626 58.100 -0.019 0.000 1.127 69 Y CB 1.328 39.772 38.460 -0.026 0.000 1.178 69 Y HN 0.768 nan 8.280 nan 0.000 0.428 70 K N 5.000 125.203 120.400 -0.329 0.000 2.451 70 K HA -0.003 4.317 4.320 0.000 0.000 0.280 70 K C 0.191 176.629 176.600 -0.271 0.000 1.020 70 K CA 0.011 56.151 56.287 -0.246 0.000 1.008 70 K CB 0.502 32.867 32.500 -0.225 0.000 0.917 70 K HN 0.858 nan 8.250 nan 0.000 0.478 71 E N 3.900 124.056 120.200 -0.072 0.000 2.829 71 E HA -0.192 4.158 4.350 0.000 0.000 0.264 71 E C -1.046 175.538 176.600 -0.027 0.000 0.922 71 E CA 0.962 57.364 56.400 0.003 0.000 0.960 71 E CB 0.472 30.181 29.700 0.016 0.000 0.918 71 E HN 0.455 nan 8.360 nan 0.000 0.497 72 K N 2.537 122.975 120.400 0.063 0.000 2.498 72 K HA 0.369 4.690 4.320 0.000 0.000 0.254 72 K C -1.581 175.079 176.600 0.100 0.000 0.933 72 K CA -0.671 55.654 56.287 0.063 0.000 0.806 72 K CB 1.908 34.463 32.500 0.092 0.000 1.301 72 K HN 0.446 nan 8.250 nan 0.000 0.432 73 S N 0.935 116.677 115.700 0.069 0.000 2.677 73 S HA 0.715 5.185 4.470 0.000 0.000 0.304 73 S C -1.421 173.216 174.600 0.062 0.000 1.108 73 S CA -0.730 57.511 58.200 0.068 0.000 0.944 73 S CB 2.003 65.233 63.200 0.050 0.000 1.127 73 S HN 0.330 nan 8.310 nan 0.000 0.511 74 V N 1.966 121.916 119.914 0.060 0.000 2.777 74 V HA 0.455 4.576 4.120 0.000 0.000 0.306 74 V C -0.919 175.199 176.094 0.040 0.000 1.112 74 V CA -0.859 61.472 62.300 0.051 0.000 0.917 74 V CB 2.046 33.905 31.823 0.061 0.000 1.018 74 V HN 0.704 nan 8.190 nan 0.000 0.426 75 K N 3.688 124.105 120.400 0.029 0.000 2.264 75 K HA 0.755 5.076 4.320 0.000 0.000 0.277 75 K C 0.123 176.732 176.600 0.016 0.000 1.067 75 K CA 0.106 56.405 56.287 0.019 0.000 0.900 75 K CB 0.945 33.454 32.500 0.014 0.000 1.124 75 K HN 0.910 nan 8.250 nan 0.000 0.469 76 A N 2.998 125.824 122.820 0.011 0.000 2.280 76 A HA 0.168 4.488 4.320 0.000 0.000 0.268 76 A C 1.196 178.777 177.584 -0.006 0.000 1.111 76 A CA -0.003 52.037 52.037 0.005 0.000 0.814 76 A CB 0.221 19.220 19.000 -0.002 0.000 1.093 76 A HN 0.962 nan 8.150 nan 0.000 0.498 77 E N -0.415 119.779 120.200 -0.010 0.000 2.051 77 E HA -0.266 4.084 4.350 0.000 0.000 0.192 77 E C 1.129 177.710 176.600 -0.032 0.000 0.991 77 E CA 1.768 58.160 56.400 -0.015 0.000 0.799 77 E CB -0.211 29.484 29.700 -0.009 0.000 0.748 77 E HN 0.777 nan 8.360 nan 0.000 0.449 78 D N -0.936 119.430 120.400 -0.057 0.000 2.315 78 D HA -0.141 4.499 4.640 0.000 0.000 0.211 78 D C 1.230 177.500 176.300 -0.050 0.000 0.977 78 D CA 1.877 55.831 54.000 -0.078 0.000 0.894 78 D CB -0.289 40.438 40.800 -0.121 0.000 0.910 78 D HN 0.488 nan 8.370 nan 0.000 0.490 79 G N -0.984 107.797 108.800 -0.032 0.000 2.194 79 G HA2 -0.262 3.699 3.960 0.000 0.000 0.236 79 G HA3 -0.262 3.699 3.960 0.000 0.000 0.236 79 G C 0.353 175.243 174.900 -0.016 0.000 0.987 79 G CA 0.484 45.572 45.100 -0.020 0.000 0.635 79 G HN 0.757 nan 8.290 nan 0.000 0.520 80 S N -0.268 115.419 115.700 -0.023 0.000 2.580 80 S HA 0.689 5.159 4.470 0.000 0.000 0.274 80 S C 0.154 174.753 174.600 -0.001 0.000 1.329 80 S CA -0.222 57.969 58.200 -0.016 0.000 1.036 80 S CB 2.547 65.730 63.200 -0.029 0.000 0.919 80 S HN 1.005 nan 8.310 nan 0.000 0.515 81 V N 2.190 122.110 119.914 0.010 0.000 2.483 81 V HA 0.608 4.728 4.120 0.000 0.000 0.295 81 V C 0.323 176.441 176.094 0.041 0.000 1.035 81 V CA -0.637 61.678 62.300 0.025 0.000 0.896 81 V CB 1.647 33.485 31.823 0.026 0.000 0.986 81 V HN 1.006 nan 8.190 nan 0.000 0.447 82 S N 3.652 119.388 115.700 0.060 0.000 2.475 82 S HA 0.789 5.259 4.470 0.000 0.000 0.298 82 S C -0.914 173.747 174.600 0.101 0.000 1.119 82 S CA -0.451 57.807 58.200 0.097 0.000 1.085 82 S CB 1.327 64.600 63.200 0.120 0.000 1.028 82 S HN 0.501 nan 8.310 nan 0.000 0.489 83 V N 4.920 124.904 119.914 0.117 0.000 2.638 83 V HA 0.647 4.768 4.120 0.000 0.000 0.306 83 V C -0.820 175.341 176.094 0.111 0.000 1.052 83 V CA -0.677 61.686 62.300 0.106 0.000 0.885 83 V CB 1.878 33.752 31.823 0.085 0.000 0.999 83 V HN 0.727 nan 8.190 nan 0.000 0.424 84 V N 4.014 124.005 119.914 0.127 0.000 2.709 84 V HA 0.664 4.784 4.120 0.000 0.000 0.308 84 V C -0.631 175.587 176.094 0.206 0.000 1.062 84 V CA -0.434 61.933 62.300 0.112 0.000 0.901 84 V CB 1.846 33.693 31.823 0.040 0.000 1.003 84 V HN 0.955 nan 8.190 nan 0.000 0.425 85 Q N 2.745 122.641 119.800 0.160 0.000 2.295 85 Q HA 0.653 4.994 4.340 0.000 0.000 0.268 85 Q C -2.332 173.752 176.000 0.140 0.000 1.010 85 Q CA -0.394 55.530 55.803 0.201 0.000 0.856 85 Q CB 2.734 31.543 28.738 0.119 0.000 1.349 85 Q HN 0.576 nan 8.270 nan 0.000 0.412 86 V N 3.199 123.216 119.914 0.171 0.000 2.444 86 V HA 0.504 4.624 4.120 0.000 0.000 0.294 86 V C -0.729 175.420 176.094 0.090 0.000 1.022 86 V CA -0.564 61.792 62.300 0.093 0.000 0.850 86 V CB 1.673 33.518 31.823 0.037 0.000 0.992 86 V HN 0.761 nan 8.190 nan 0.000 0.426 87 E N 3.658 123.911 120.200 0.088 0.000 2.241 87 E HA 0.450 4.801 4.350 0.000 0.000 0.263 87 E C -0.371 176.300 176.600 0.117 0.000 0.882 87 E CA -0.581 55.869 56.400 0.083 0.000 0.769 87 E CB 0.893 30.637 29.700 0.073 0.000 1.185 87 E HN 0.742 nan 8.360 nan 0.000 0.415 88 N N 2.931 121.685 118.700 0.090 0.000 2.754 88 N HA -0.202 4.538 4.740 0.000 0.000 0.248 88 N C 0.333 175.935 175.510 0.153 0.000 1.093 88 N CA 1.266 54.390 53.050 0.122 0.000 0.699 88 N CB -1.133 37.447 38.487 0.154 0.000 1.016 88 N HN 0.892 nan 8.380 nan 0.000 0.552 89 G N -2.072 106.720 108.800 -0.013 0.000 2.160 89 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 89 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 89 G C -0.190 174.357 174.900 -0.589 0.000 1.008 89 G CA 0.486 45.422 45.100 -0.273 0.000 0.724 89 G HN 0.458 nan 8.290 nan 0.000 0.514 90 F N -1.445 118.475 119.950 -0.049 0.000 2.608 90 F HA 0.557 5.085 4.527 0.000 0.000 0.309 90 F C 0.398 176.179 175.800 -0.031 0.000 1.103 90 F CA -1.103 56.871 58.000 -0.043 0.000 0.954 90 F CB 1.686 40.673 39.000 -0.021 0.000 1.267 90 F HN 0.065 nan 8.300 nan 0.000 0.444 91 M N 3.834 123.520 119.600 0.143 0.000 2.427 91 M HA 0.056 4.536 4.480 0.000 0.000 0.345 91 M C 0.872 177.230 176.300 0.097 0.000 1.653 91 M CA 0.159 55.504 55.300 0.076 0.000 1.138 91 M CB 0.667 33.288 32.600 0.035 0.000 1.995 91 M HN 0.736 nan 8.290 nan 0.000 0.459 92 K N 4.133 124.583 120.400 0.084 0.000 2.098 92 K HA 0.112 4.432 4.320 0.000 0.000 0.203 92 K C -0.253 176.385 176.600 0.063 0.000 1.051 92 K CA 1.403 57.733 56.287 0.073 0.000 0.957 92 K CB 0.546 33.087 32.500 0.070 0.000 0.738 92 K HN 0.780 nan 8.250 nan 0.000 0.447 93 Q N -1.066 118.774 119.800 0.066 0.000 2.359 93 Q HA 0.559 4.900 4.340 0.000 0.000 0.274 93 Q C -0.838 175.198 176.000 0.060 0.000 1.074 93 Q CA -0.572 55.271 55.803 0.066 0.000 0.810 93 Q CB 2.422 31.203 28.738 0.071 0.000 1.342 93 Q HN 0.369 nan 8.270 nan 0.000 0.427 94 G N 1.186 110.029 108.800 0.072 0.000 2.346 94 G HA2 0.045 4.005 3.960 0.000 0.000 0.294 94 G HA3 0.045 4.005 3.960 0.000 0.000 0.294 94 G C -1.700 173.258 174.900 0.096 0.000 1.294 94 G CA -0.765 44.371 45.100 0.059 0.000 0.962 94 G HN 0.797 nan 8.290 nan 0.000 0.508 95 H N -0.660 118.433 119.070 0.037 0.000 2.907 95 H HA 0.752 5.308 4.556 0.000 0.000 0.361 95 H C -0.227 175.116 175.328 0.025 0.000 1.194 95 H CA -0.878 55.192 56.048 0.037 0.000 1.152 95 H CB 1.127 30.915 29.762 0.043 0.000 1.867 95 H HN 0.708 nan 8.280 nan 0.000 0.561 96 R N -0.110 120.438 120.500 0.081 0.000 2.560 96 R HA 0.465 4.805 4.340 0.000 0.000 0.270 96 R C 0.350 176.672 176.300 0.037 0.000 1.074 96 R CA 0.421 56.521 56.100 -0.000 0.000 1.140 96 R CB 0.679 31.000 30.300 0.034 0.000 1.073 96 R HN 1.022 nan 8.270 nan 0.000 0.527 97 G N 0.770 109.515 108.800 -0.091 0.000 2.500 97 G HA2 -0.222 3.738 3.960 0.000 0.000 0.209 97 G HA3 -0.222 3.738 3.960 0.000 0.000 0.209 97 G C -1.378 173.409 174.900 -0.187 0.000 1.283 97 G CA -0.790 44.237 45.100 -0.121 0.000 0.960 97 G HN 0.577 nan 8.290 nan 0.000 0.528 98 W N 0.410 121.753 121.300 0.072 0.000 2.251 98 W HA 0.518 5.178 4.660 0.000 0.000 0.327 98 W C 1.624 178.183 176.519 0.065 0.000 1.361 98 W CA -0.392 56.985 57.345 0.053 0.000 1.234 98 W CB 0.418 29.922 29.460 0.074 0.000 1.212 98 W HN 0.424 nan 8.180 nan 0.000 0.557 99 L N 4.429 125.781 121.223 0.214 0.000 2.567 99 L HA 0.110 4.451 4.340 0.000 0.000 0.225 99 L C 0.409 177.373 176.870 0.157 0.000 1.119 99 L CA -0.071 54.825 54.840 0.094 0.000 0.871 99 L CB -0.698 41.331 42.059 -0.050 0.000 1.036 99 L HN 0.277 nan 8.230 nan 0.000 0.459 100 V N -4.421 115.616 119.914 0.204 0.000 2.769 100 V HA 0.466 4.586 4.120 0.000 0.000 0.312 100 V C -0.821 175.342 176.094 0.117 0.000 1.061 100 V CA -1.071 61.304 62.300 0.125 0.000 0.931 100 V CB 2.257 34.123 31.823 0.071 0.000 1.010 100 V HN -0.071 nan 8.190 nan 0.000 0.433 101 D N 2.309 122.752 120.400 0.071 0.000 2.339 101 D HA 0.335 4.975 4.640 0.000 0.000 0.256 101 D C 0.650 176.938 176.300 -0.020 0.000 1.214 101 D CA 0.207 54.240 54.000 0.055 0.000 0.877 101 D CB 0.943 41.778 40.800 0.058 0.000 1.111 101 D HN 0.623 nan 8.370 nan 0.000 0.478 102 L N 2.558 123.750 121.223 -0.052 0.000 2.470 102 L HA 0.063 4.403 4.340 0.000 0.000 0.219 102 L C 2.197 179.049 176.870 -0.030 0.000 1.071 102 L CA 0.605 55.364 54.840 -0.134 0.000 0.850 102 L CB -0.177 41.699 42.059 -0.305 0.000 1.040 102 L HN 0.496 nan 8.230 nan 0.000 0.475 103 T N -3.222 111.368 114.554 0.060 0.000 2.953 103 T HA 0.362 4.712 4.350 0.000 0.000 0.247 103 T C 1.392 176.123 174.700 0.052 0.000 1.029 103 T CA 0.631 62.801 62.100 0.116 0.000 1.144 103 T CB 0.259 69.272 68.868 0.242 0.000 0.870 103 T HN 0.387 nan 8.240 nan 0.000 0.446 104 G N 1.503 110.351 108.800 0.080 0.000 2.523 104 G HA2 -0.304 3.656 3.960 0.000 0.000 0.271 104 G HA3 -0.304 3.656 3.960 0.000 0.000 0.271 104 G C 0.575 175.542 174.900 0.112 0.000 1.146 104 G CA 0.353 45.501 45.100 0.079 0.000 0.961 104 G HN 0.445 nan 8.290 nan 0.000 0.549 105 E N -0.289 119.944 120.200 0.055 0.000 2.371 105 E HA 0.131 4.481 4.350 0.000 0.000 0.194 105 E C 0.853 177.407 176.600 -0.076 0.000 1.012 105 E CA -0.038 56.350 56.400 -0.020 0.000 0.860 105 E CB 0.071 29.780 29.700 0.016 0.000 0.811 105 E HN 0.246 nan 8.360 nan 0.000 0.502 106 L N 2.240 123.462 121.223 -0.001 0.000 2.356 106 L HA 0.124 4.464 4.340 0.000 0.000 0.282 106 L C -0.351 176.626 176.870 0.178 0.000 1.132 106 L CA -0.230 54.650 54.840 0.066 0.000 0.923 106 L CB 0.346 42.428 42.059 0.038 0.000 1.278 106 L HN -0.225 nan 8.230 nan 0.000 0.436 107 V N 1.190 121.167 119.914 0.105 0.000 3.113 107 V HA 0.961 5.081 4.120 0.000 0.000 0.316 107 V C 0.796 176.947 176.094 0.095 0.000 1.125 107 V CA -0.308 62.071 62.300 0.132 0.000 1.026 107 V CB 1.203 33.086 31.823 0.099 0.000 1.080 107 V HN 0.816 nan 8.190 nan 0.000 0.444 108 G N -0.132 108.715 108.800 0.077 0.000 2.147 108 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 108 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 108 G C 0.122 175.021 174.900 -0.001 0.000 1.005 108 G CA 0.157 45.279 45.100 0.038 0.000 0.713 108 G HN 1.182 nan 8.290 nan 0.000 0.515 109 C N -0.206 119.075 119.300 -0.032 0.000 2.349 109 C HA 0.831 5.291 4.460 0.000 0.000 0.361 109 C C 0.976 175.839 174.990 -0.212 0.000 1.189 109 C CA -0.250 58.700 59.018 -0.113 0.000 2.155 109 C CB 1.943 29.584 27.740 -0.166 0.000 2.336 109 C HN 0.465 nan 8.230 nan 0.000 0.540 110 S N 1.842 117.426 115.700 -0.193 0.000 2.060 110 S HA 0.275 4.745 4.470 0.000 0.000 0.156 110 S C -2.724 171.808 174.600 -0.114 0.000 1.690 110 S CA -0.410 57.690 58.200 -0.168 0.000 1.238 110 S CB 0.082 63.188 63.200 -0.156 0.000 1.150 110 S HN 0.590 nan 8.310 nan 0.000 0.437 111 P HA -0.068 nan 4.420 nan 0.000 0.260 111 P C 0.157 177.407 177.300 -0.084 0.000 1.172 111 P CA 0.110 63.019 63.100 -0.318 0.000 0.760 111 P CB 0.343 31.538 31.700 -0.840 0.000 0.773 112 V N 5.763 125.649 119.914 -0.047 0.000 2.493 112 V HA -0.059 4.061 4.120 0.000 0.000 0.292 112 V C 1.244 177.321 176.094 -0.027 0.000 1.016 112 V CA 0.655 62.885 62.300 -0.116 0.000 1.097 112 V CB 0.708 32.347 31.823 -0.305 0.000 0.947 112 V HN 0.428 nan 8.190 nan 0.000 0.479 113 V N 6.391 126.307 119.914 0.003 0.000 2.992 113 V HA 0.608 4.728 4.120 0.000 0.000 0.250 113 V C 0.796 176.887 176.094 -0.005 0.000 1.090 113 V CA 1.328 63.628 62.300 0.001 0.000 1.101 113 V CB 0.256 32.071 31.823 -0.014 0.000 0.743 113 V HN 1.344 nan 8.190 nan 0.000 0.468 114 A N -0.580 122.256 122.820 0.028 0.000 2.544 114 A HA 0.670 4.990 4.320 0.000 0.000 0.291 114 A C -1.174 176.481 177.584 0.118 0.000 1.055 114 A CA -0.444 51.617 52.037 0.039 0.000 0.651 114 A CB 1.132 20.125 19.000 -0.011 0.000 1.296 114 A HN 0.233 nan 8.150 nan 0.000 0.431 115 E N -0.245 120.032 120.200 0.129 0.000 2.272 115 E HA 0.702 5.052 4.350 0.000 0.000 0.269 115 E C -2.054 174.720 176.600 0.290 0.000 0.877 115 E CA -0.436 56.069 56.400 0.175 0.000 0.755 115 E CB 1.629 31.359 29.700 0.050 0.000 1.192 115 E HN 0.906 nan 8.360 nan 0.000 0.422 116 F N 2.428 122.476 119.950 0.163 0.000 2.635 116 F HA 0.440 4.967 4.527 0.000 0.000 0.314 116 F C 0.377 176.275 175.800 0.163 0.000 1.119 116 F CA 0.305 58.374 58.000 0.116 0.000 1.000 116 F CB 1.839 40.864 39.000 0.041 0.000 1.278 116 F HN 0.597 nan 8.300 nan 0.000 0.446 117 G N 2.735 111.102 108.800 -0.721 0.000 2.258 117 G HA2 0.140 4.101 3.960 0.000 0.000 0.274 117 G HA3 0.140 4.101 3.960 0.000 0.000 0.274 117 G C 1.157 175.902 174.900 -0.259 0.000 1.021 117 G CA 1.116 45.901 45.100 -0.524 0.000 0.798 117 G HN 2.450 nan 8.290 nan 0.000 0.507 118 G N -1.802 106.845 108.800 -0.254 0.000 2.136 118 G HA2 -0.196 3.765 3.960 0.000 0.000 0.242 118 G HA3 -0.196 3.765 3.960 0.000 0.000 0.242 118 G C -0.005 174.531 174.900 -0.607 0.000 0.989 118 G CA 0.730 45.608 45.100 -0.371 0.000 0.682 118 G HN 1.443 nan 8.290 nan 0.000 0.522 119 H N -0.574 118.412 119.070 -0.141 0.000 2.806 119 H HA 0.459 5.016 4.556 0.000 0.000 0.367 119 H C 0.231 175.441 175.328 -0.197 0.000 1.136 119 H CA -0.730 55.146 56.048 -0.287 0.000 1.178 119 H CB 1.353 30.703 29.762 -0.686 0.000 1.718 119 H HN 0.247 nan 8.280 nan 0.000 0.540 120 R N 1.695 122.099 120.500 -0.159 0.000 2.404 120 R HA 0.342 4.682 4.340 0.000 0.000 0.291 120 R C -0.863 175.302 176.300 -0.226 0.000 1.025 120 R CA -0.420 55.548 56.100 -0.220 0.000 0.991 120 R CB 0.944 30.887 30.300 -0.595 0.000 1.053 120 R HN 0.451 nan 8.270 nan 0.000 0.479 121 Y N 0.117 120.423 120.300 0.009 0.000 2.393 121 Y HA 0.448 4.998 4.550 0.000 0.000 0.341 121 Y C 0.292 176.281 175.900 0.149 0.000 0.988 121 Y CA -0.765 57.417 58.100 0.136 0.000 1.078 121 Y CB 2.086 40.591 38.460 0.075 0.000 1.203 121 Y HN 0.637 nan 8.280 nan 0.000 0.453 122 A N 1.728 124.769 122.820 0.369 0.000 2.286 122 A HA 0.612 4.932 4.320 0.000 0.000 0.286 122 A C 0.173 177.819 177.584 0.104 0.000 1.097 122 A CA -0.386 51.804 52.037 0.255 0.000 0.821 122 A CB 0.172 19.263 19.000 0.152 0.000 1.076 122 A HN 0.782 nan 8.150 nan 0.000 0.490 123 S N 0.289 115.999 115.700 0.017 0.000 2.652 123 S HA 0.811 5.281 4.470 0.000 0.000 0.267 123 S C 0.731 175.310 174.600 -0.035 0.000 1.201 123 S CA 0.174 58.358 58.200 -0.028 0.000 0.996 123 S CB 0.596 63.746 63.200 -0.083 0.000 1.054 123 S HN 2.697 nan 8.310 nan 0.000 0.561 124 G N -0.168 108.616 108.800 -0.026 0.000 2.472 124 G HA2 0.062 4.022 3.960 0.000 0.000 0.205 124 G HA3 0.062 4.022 3.960 0.000 0.000 0.205 124 G C -0.717 174.179 174.900 -0.007 0.000 1.270 124 G CA -0.165 44.925 45.100 -0.016 0.000 0.974 124 G HN 1.222 nan 8.290 nan 0.000 0.542 125 M N 0.616 120.211 119.600 -0.008 0.000 2.157 125 M HA 0.687 5.167 4.480 0.000 0.000 0.354 125 M C -0.424 175.871 176.300 -0.008 0.000 1.170 125 M CA -0.539 54.757 55.300 -0.007 0.000 1.060 125 M CB 1.483 34.081 32.600 -0.003 0.000 1.615 125 M HN 0.757 nan 8.290 nan 0.000 0.460 126 V N 7.554 127.460 119.914 -0.013 0.000 2.378 126 V HA 0.470 4.590 4.120 0.000 0.000 0.288 126 V C -0.259 175.823 176.094 -0.020 0.000 1.016 126 V CA -0.563 61.728 62.300 -0.015 0.000 0.840 126 V CB 1.146 32.955 31.823 -0.023 0.000 0.994 126 V HN 0.798 nan 8.190 nan 0.000 0.431 127 I N 5.166 125.732 120.570 -0.007 0.000 2.336 127 I HA 0.402 4.573 4.170 0.000 0.000 0.292 127 I C -0.424 175.693 176.117 0.001 0.000 0.991 127 I CA -0.648 60.654 61.300 0.003 0.000 1.227 127 I CB 1.942 39.955 38.000 0.021 0.000 1.366 127 I HN 0.272 nan 8.210 nan 0.000 0.466 128 V N 6.002 125.908 119.914 -0.013 0.000 2.347 128 V HA 0.499 4.619 4.120 0.000 0.000 0.280 128 V C 0.104 176.238 176.094 0.066 0.000 1.021 128 V CA -0.037 62.253 62.300 -0.016 0.000 0.847 128 V CB 1.321 33.058 31.823 -0.143 0.000 0.990 128 V HN 0.878 nan 8.190 nan 0.000 0.444 129 T N 2.764 117.406 114.554 0.147 0.000 2.626 129 T HA 0.870 5.220 4.350 0.000 0.000 0.299 129 T C -0.275 174.543 174.700 0.197 0.000 1.181 129 T CA 0.462 62.655 62.100 0.155 0.000 1.053 129 T CB 1.613 70.537 68.868 0.093 0.000 1.566 129 T HN 1.578 nan 8.240 nan 0.000 0.486 130 G N 0.948 109.820 108.800 0.119 0.000 2.343 130 G HA2 0.110 4.070 3.960 0.000 0.000 0.465 130 G HA3 0.110 4.070 3.960 0.000 0.000 0.465 130 G C -0.805 174.118 174.900 0.038 0.000 1.282 130 G CA -0.210 44.932 45.100 0.070 0.000 0.996 130 G HN 0.813 nan 8.290 nan 0.000 0.521 131 K N 0.957 121.352 120.400 -0.008 0.000 2.149 131 K HA 0.166 4.486 4.320 0.000 0.000 0.244 131 K C 1.404 178.005 176.600 0.002 0.000 1.369 131 K CA 0.881 57.157 56.287 -0.018 0.000 1.368 131 K CB -1.137 31.330 32.500 -0.055 0.000 0.757 131 K HN 1.729 nan 8.250 nan 0.000 0.494 132 G N 3.418 112.231 108.800 0.021 0.000 3.291 132 G HA2 -0.297 3.663 3.960 0.000 0.000 0.224 132 G HA3 -0.297 3.663 3.960 0.000 0.000 0.224 132 G C 0.308 175.229 174.900 0.034 0.000 1.178 132 G CA 0.617 45.737 45.100 0.032 0.000 0.862 132 G HN 1.116 nan 8.290 nan 0.000 0.546 133 N N -1.599 117.128 118.700 0.045 0.000 2.678 133 N HA -0.307 4.434 4.740 0.000 0.000 0.250 133 N C 1.367 176.916 175.510 0.065 0.000 1.136 133 N CA 0.738 53.816 53.050 0.045 0.000 0.757 133 N CB -0.738 37.763 38.487 0.023 0.000 1.135 133 N HN 0.889 nan 8.380 nan 0.000 0.565 134 S N -0.979 114.776 115.700 0.090 0.000 2.136 134 S HA 0.317 4.787 4.470 0.000 0.000 0.205 134 S C 1.099 175.824 174.600 0.209 0.000 1.346 134 S CA 0.351 58.621 58.200 0.118 0.000 1.084 134 S CB 0.067 63.312 63.200 0.075 0.000 0.767 134 S HN 0.336 nan 8.310 nan 0.000 0.423 135 G N -0.125 108.890 108.800 0.360 0.000 4.829 135 G HA2 0.396 4.356 3.960 0.000 0.000 0.320 135 G HA3 0.396 4.356 3.960 0.000 0.000 0.320 135 G C 0.279 175.404 174.900 0.375 0.000 1.445 135 G CA -0.667 44.671 45.100 0.397 0.000 1.151 135 G HN 0.544 nan 8.290 nan 0.000 0.572 136 K N -0.269 120.299 120.400 0.280 0.000 2.103 136 K HA -0.051 4.269 4.320 0.000 0.000 0.204 136 K C 2.485 179.093 176.600 0.014 0.000 1.052 136 K CA 1.319 57.669 56.287 0.103 0.000 0.945 136 K CB 0.077 32.654 32.500 0.128 0.000 0.722 136 K HN 0.244 nan 8.250 nan 0.000 0.443 137 T N 1.533 116.146 114.554 0.098 0.000 2.708 137 T HA -0.062 4.289 4.350 0.000 0.000 0.266 137 T C -1.103 173.705 174.700 0.180 0.000 1.037 137 T CA 1.169 63.353 62.100 0.139 0.000 1.146 137 T CB -0.680 68.297 68.868 0.181 0.000 0.865 137 T HN 0.095 nan 8.240 nan 0.000 0.435 138 P HA 0.009 nan 4.420 nan 0.000 0.219 138 P C 1.657 178.950 177.300 -0.012 0.000 1.150 138 P CA 0.465 63.656 63.100 0.152 0.000 0.814 138 P CB -0.096 31.772 31.700 0.280 0.000 0.787 139 L N 0.432 121.568 121.223 -0.146 0.000 2.056 139 L HA -0.085 4.255 4.340 0.000 0.000 0.207 139 L C 2.092 178.738 176.870 -0.373 0.000 1.078 139 L CA 2.060 56.665 54.840 -0.392 0.000 0.749 139 L CB -1.122 40.435 42.059 -0.838 0.000 0.901 139 L HN -0.057 nan 8.230 nan 0.000 0.433 140 V N -2.844 116.882 119.914 -0.313 0.000 2.490 140 V HA -0.247 3.873 4.120 0.000 0.000 0.250 140 V C 2.514 178.344 176.094 -0.441 0.000 1.061 140 V CA 1.440 63.526 62.300 -0.356 0.000 1.064 140 V CB -1.189 30.451 31.823 -0.305 0.000 0.670 140 V HN 0.448 nan 8.190 nan 0.000 0.461 141 H N 0.958 119.882 119.070 -0.243 0.000 2.395 141 H HA 0.147 4.704 4.556 0.001 0.000 0.299 141 H C 2.520 177.606 175.328 -0.404 0.000 1.070 141 H CA 1.864 57.742 56.048 -0.282 0.000 1.356 141 H CB -0.171 29.558 29.762 -0.055 0.000 1.401 141 H HN 0.582 nan 8.280 nan 0.000 0.524 142 A N 0.960 123.655 122.820 -0.208 0.000 1.930 142 A HA -0.080 4.241 4.320 0.000 0.000 0.217 142 A C 2.660 179.992 177.584 -0.419 0.000 1.175 142 A CA 0.746 52.625 52.037 -0.263 0.000 0.627 142 A CB -0.780 18.084 19.000 -0.227 0.000 0.815 142 A HN 0.270 nan 8.150 nan 0.000 0.443 143 L N -0.748 120.200 121.223 -0.457 0.000 2.056 143 L HA -0.120 4.220 4.340 0.000 0.000 0.207 143 L C 2.788 179.297 176.870 -0.602 0.000 1.078 143 L CA 1.065 55.591 54.840 -0.524 0.000 0.749 143 L CB -0.629 41.158 42.059 -0.453 0.000 0.901 143 L HN 0.506 nan 8.230 nan 0.000 0.433 144 G N -0.891 107.474 108.800 -0.724 0.000 2.446 144 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 144 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 144 G C 1.493 175.869 174.900 -0.874 0.000 1.168 144 G CA 0.586 45.091 45.100 -0.993 0.000 0.771 144 G HN 0.287 nan 8.290 nan 0.000 0.551 145 E N 1.122 120.849 120.200 -0.788 0.000 2.051 145 E HA -0.077 4.273 4.350 0.000 0.000 0.192 145 E C 2.856 179.259 176.600 -0.328 0.000 0.991 145 E CA 1.220 57.451 56.400 -0.282 0.000 0.799 145 E CB -0.413 29.211 29.700 -0.126 0.000 0.748 145 E HN 0.268 nan 8.360 nan 0.000 0.449 146 A N 1.333 123.826 122.820 -0.545 0.000 1.877 146 A HA -0.129 4.191 4.320 0.000 0.000 0.216 146 A C 2.452 179.643 177.584 -0.655 0.000 1.186 146 A CA 1.390 52.914 52.037 -0.856 0.000 0.620 146 A CB -0.701 17.347 19.000 -1.586 0.000 0.822 146 A HN 0.314 nan 8.150 nan 0.000 0.443 147 L N -0.854 120.037 121.223 -0.554 0.000 2.313 147 L HA -0.012 4.328 4.340 0.000 0.000 0.214 147 L C 2.691 179.426 176.870 -0.224 0.000 1.119 147 L CA 0.659 55.277 54.840 -0.369 0.000 0.809 147 L CB -0.734 41.095 42.059 -0.383 0.000 0.933 147 L HN 0.491 nan 8.230 nan 0.000 0.449 148 G N -0.240 108.438 108.800 -0.203 0.000 2.408 148 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 148 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 148 G C 1.301 176.160 174.900 -0.068 0.000 1.150 148 G CA 0.839 45.886 45.100 -0.089 0.000 0.776 148 G HN 0.506 nan 8.290 nan 0.000 0.542 149 G N 0.597 109.346 108.800 -0.085 0.000 2.677 149 G HA2 -0.412 3.548 3.960 0.000 0.000 0.321 149 G HA3 -0.412 3.548 3.960 0.000 0.000 0.321 149 G C 1.260 176.158 174.900 -0.004 0.000 1.181 149 G CA 1.020 46.100 45.100 -0.034 0.000 0.965 149 G HN 0.530 nan 8.290 nan 0.000 0.548 150 K N 1.485 121.888 120.400 0.006 0.000 2.365 150 K HA 0.145 4.466 4.320 0.000 0.000 0.197 150 K C 0.062 176.670 176.600 0.014 0.000 1.042 150 K CA 0.779 57.075 56.287 0.015 0.000 0.987 150 K CB 0.091 32.603 32.500 0.020 0.000 0.779 150 K HN 0.472 nan 8.250 nan 0.000 0.484 151 D N 1.031 121.436 120.400 0.008 0.000 2.326 151 D HA 0.181 4.821 4.640 0.000 0.000 0.251 151 D C -0.292 176.016 176.300 0.014 0.000 1.023 151 D CA -0.366 53.642 54.000 0.014 0.000 0.966 151 D CB 1.298 42.105 40.800 0.012 0.000 1.156 151 D HN -0.166 nan 8.370 nan 0.000 0.494 152 K N 0.411 120.810 120.400 -0.003 0.000 2.185 152 K HA 0.249 4.569 4.320 0.000 0.000 0.271 152 K C -0.375 176.189 176.600 -0.059 0.000 1.013 152 K CA -0.563 55.690 56.287 -0.056 0.000 0.943 152 K CB 0.707 33.129 32.500 -0.131 0.000 0.998 152 K HN 0.406 nan 8.250 nan 0.000 0.468 153 Y N -0.851 119.367 120.300 -0.136 0.000 2.419 153 Y HA 0.632 5.182 4.550 0.000 0.000 0.328 153 Y C -0.367 175.400 175.900 -0.222 0.000 1.162 153 Y CA -1.453 56.545 58.100 -0.171 0.000 1.174 153 Y CB 0.807 39.173 38.460 -0.157 0.000 1.228 153 Y HN 0.500 nan 8.280 nan 0.000 0.473 154 A N 1.640 124.341 122.820 -0.199 0.000 2.304 154 A HA 0.690 5.010 4.320 0.000 0.000 0.301 154 A C -0.536 176.990 177.584 -0.097 0.000 1.132 154 A CA -0.609 51.242 52.037 -0.309 0.000 0.819 154 A CB 0.309 19.095 19.000 -0.357 0.000 1.094 154 A HN 0.815 nan 8.150 nan 0.000 0.492 155 T N 1.802 116.281 114.554 -0.124 0.000 2.809 155 T HA 0.474 4.824 4.350 0.000 0.000 0.284 155 T C -0.700 173.976 174.700 -0.039 0.000 0.992 155 T CA -0.255 61.835 62.100 -0.018 0.000 0.957 155 T CB 1.082 69.978 68.868 0.046 0.000 0.942 155 T HN 0.404 nan 8.240 nan 0.000 0.439 156 V N 5.115 125.026 119.914 -0.006 0.000 2.350 156 V HA 0.453 4.573 4.120 0.000 0.000 0.276 156 V C 0.284 176.415 176.094 0.061 0.000 1.028 156 V CA -0.761 61.552 62.300 0.022 0.000 0.860 156 V CB 1.055 32.905 31.823 0.044 0.000 0.990 156 V HN 0.693 nan 8.190 nan 0.000 0.453 157 R N 4.180 124.661 120.500 -0.032 0.000 2.460 157 R HA 0.704 5.044 4.340 0.000 0.000 0.303 157 R C -1.285 175.053 176.300 0.064 0.000 0.968 157 R CA -0.469 55.507 56.100 -0.207 0.000 0.889 157 R CB 1.945 31.727 30.300 -0.863 0.000 1.123 157 R HN 0.595 nan 8.270 nan 0.000 0.455 158 F N -0.039 119.928 119.950 0.028 0.000 2.650 158 F HA 0.367 4.894 4.527 0.001 0.000 0.310 158 F C 0.235 176.095 175.800 0.101 0.000 1.112 158 F CA -0.201 57.808 58.000 0.014 0.000 0.986 158 F CB 1.911 40.671 39.000 -0.399 0.000 1.285 158 F HN 0.699 nan 8.300 nan 0.000 0.440 159 G N 3.478 111.784 108.800 -0.823 0.000 2.323 159 G HA2 -0.149 3.811 3.960 0.000 0.000 0.292 159 G HA3 -0.149 3.811 3.960 0.000 0.000 0.292 159 G C -0.596 174.106 174.900 -0.330 0.000 1.040 159 G CA 0.491 45.142 45.100 -0.749 0.000 0.942 159 G HN 0.589 nan 8.290 nan 0.000 0.506 160 E N -0.495 119.553 120.200 -0.253 0.000 2.293 160 E HA 0.364 4.714 4.350 0.000 0.000 0.270 160 E C -2.416 173.950 176.600 -0.390 0.000 0.879 160 E CA -1.957 54.197 56.400 -0.409 0.000 0.756 160 E CB 2.420 31.665 29.700 -0.758 0.000 1.208 160 E HN 0.071 nan 8.360 nan 0.000 0.428 161 P HA 0.236 nan 4.420 nan 0.000 0.218 161 P C -0.482 176.698 177.300 -0.199 0.000 1.793 161 P CA 0.159 63.146 63.100 -0.188 0.000 0.941 161 P CB -0.026 31.595 31.700 -0.131 0.000 1.919 162 L N -0.001 121.055 121.223 -0.278 0.000 2.333 162 L HA 0.415 4.755 4.340 0.000 0.000 0.263 162 L C 0.819 177.694 176.870 0.009 0.000 1.014 162 L CA -1.164 53.564 54.840 -0.187 0.000 0.820 162 L CB 2.056 43.904 42.059 -0.352 0.000 1.352 162 L HN -0.004 nan 8.230 nan 0.000 0.421 163 S N -0.134 115.605 115.700 0.064 0.000 2.558 163 S HA 0.288 4.758 4.470 0.000 0.000 0.288 163 S C 1.114 175.828 174.600 0.190 0.000 1.318 163 S CA 0.197 58.458 58.200 0.102 0.000 1.056 163 S CB 0.900 64.136 63.200 0.061 0.000 0.853 163 S HN 1.158 nan 8.310 nan 0.000 0.505 164 G N 1.165 110.046 108.800 0.135 0.000 2.196 164 G HA2 -0.300 3.661 3.960 0.000 0.000 0.268 164 G HA3 -0.300 3.661 3.960 0.000 0.000 0.268 164 G C -0.125 174.849 174.900 0.123 0.000 0.975 164 G CA 0.548 45.712 45.100 0.107 0.000 0.648 164 G HN 0.856 nan 8.290 nan 0.000 0.538 165 Y N 1.041 121.354 120.300 0.021 0.000 2.436 165 Y HA 0.359 4.909 4.550 0.000 0.000 0.343 165 Y C 0.973 176.899 175.900 0.043 0.000 1.008 165 Y CA -0.273 57.845 58.100 0.030 0.000 1.241 165 Y CB 0.591 39.047 38.460 -0.007 0.000 1.153 165 Y HN 0.315 nan 8.280 nan 0.000 0.521 166 N N 1.318 120.119 118.700 0.169 0.000 2.492 166 N HA -0.022 4.718 4.740 0.000 0.000 0.260 166 N C 0.527 176.184 175.510 0.245 0.000 1.215 166 N CA 0.621 53.794 53.050 0.204 0.000 0.923 166 N CB 0.786 39.409 38.487 0.226 0.000 1.092 166 N HN 0.677 nan 8.380 nan 0.000 0.448 167 T N -1.717 112.958 114.554 0.201 0.000 3.111 167 T HA 0.149 4.499 4.350 0.000 0.000 0.284 167 T C -0.202 174.698 174.700 0.334 0.000 0.983 167 T CA -0.539 61.623 62.100 0.104 0.000 0.900 167 T CB -0.187 68.677 68.868 -0.007 0.000 1.132 167 T HN 0.462 nan 8.240 nan 0.000 0.531 168 D N 0.714 121.351 120.400 0.395 0.000 2.274 168 D HA 0.229 4.869 4.640 0.000 0.000 0.239 168 D C 0.336 176.887 176.300 0.418 0.000 1.104 168 D CA -0.783 53.433 54.000 0.360 0.000 0.840 168 D CB 1.083 42.018 40.800 0.224 0.000 1.100 168 D HN 0.066 nan 8.370 nan 0.000 0.477 169 F N 4.792 124.914 119.950 0.286 0.000 2.202 169 F HA -0.217 4.310 4.527 0.000 0.000 0.301 169 F C 1.636 177.498 175.800 0.102 0.000 1.082 169 F CA 1.344 59.421 58.000 0.128 0.000 1.313 169 F CB 0.165 39.261 39.000 0.160 0.000 1.024 169 F HN 0.371 nan 8.300 nan 0.000 0.495 170 N N -0.038 118.798 118.700 0.226 0.000 2.331 170 N HA -0.107 4.633 4.740 0.000 0.000 0.180 170 N C 2.009 177.523 175.510 0.007 0.000 1.019 170 N CA 1.297 54.415 53.050 0.114 0.000 0.881 170 N CB -0.493 38.101 38.487 0.179 0.000 0.972 170 N HN 0.244 nan 8.380 nan 0.000 0.435 171 V N 0.871 120.811 119.914 0.044 0.000 2.453 171 V HA -0.142 3.978 4.120 0.000 0.000 0.247 171 V C 1.948 178.014 176.094 -0.046 0.000 1.048 171 V CA 0.880 63.197 62.300 0.028 0.000 1.049 171 V CB -0.593 31.282 31.823 0.087 0.000 0.672 171 V HN 0.124 nan 8.190 nan 0.000 0.457 172 F N 1.818 121.574 119.950 -0.323 0.000 2.069 172 F HA -0.215 4.312 4.527 0.000 0.000 0.298 172 F C 2.340 177.829 175.800 -0.520 0.000 1.113 172 F CA 2.301 59.971 58.000 -0.549 0.000 1.214 172 F CB -0.651 37.634 39.000 -1.192 0.000 0.978 172 F HN 0.112 nan 8.300 nan 0.000 0.474 173 V N -1.737 117.738 119.914 -0.733 0.000 2.515 173 V HA -0.219 3.901 4.120 0.000 0.000 0.250 173 V C 2.235 178.068 176.094 -0.435 0.000 1.058 173 V CA 2.252 64.144 62.300 -0.681 0.000 1.064 173 V CB -1.039 30.520 31.823 -0.440 0.000 0.675 173 V HN 0.447 nan 8.190 nan 0.000 0.461 174 D N 0.587 120.842 120.400 -0.241 0.000 2.144 174 D HA -0.215 4.425 4.640 0.000 0.000 0.199 174 D C 1.772 177.915 176.300 -0.262 0.000 0.984 174 D CA 1.789 55.725 54.000 -0.105 0.000 0.834 174 D CB -0.074 40.746 40.800 0.034 0.000 0.955 174 D HN 0.514 nan 8.370 nan 0.000 0.465 175 D N 0.284 120.519 120.400 -0.274 0.000 2.117 175 D HA -0.109 4.531 4.640 0.000 0.000 0.198 175 D C 2.198 178.294 176.300 -0.340 0.000 0.982 175 D CA 0.330 54.180 54.000 -0.250 0.000 0.828 175 D CB -0.062 40.632 40.800 -0.177 0.000 0.967 175 D HN 0.302 nan 8.370 nan 0.000 0.464 176 I N 1.249 121.508 120.570 -0.520 0.000 2.252 176 I HA -0.160 4.010 4.170 0.000 0.000 0.245 176 I C 2.499 178.365 176.117 -0.419 0.000 1.102 176 I CA 0.616 61.620 61.300 -0.493 0.000 1.385 176 I CB -1.418 36.179 38.000 -0.673 0.000 1.064 176 I HN -0.128 nan 8.210 nan 0.000 0.414 177 A N 1.201 123.693 122.820 -0.547 0.000 1.883 177 A HA -0.258 4.062 4.320 0.000 0.000 0.217 177 A C 2.576 179.828 177.584 -0.553 0.000 1.186 177 A CA 2.082 53.707 52.037 -0.688 0.000 0.624 177 A CB -0.772 17.468 19.000 -1.266 0.000 0.822 177 A HN 0.403 nan 8.150 nan 0.000 0.444 178 R N -0.316 119.886 120.500 -0.496 0.000 2.091 178 R HA -0.106 4.234 4.340 0.000 0.000 0.238 178 R C 2.256 178.488 176.300 -0.114 0.000 1.136 178 R CA 1.642 57.580 56.100 -0.270 0.000 0.959 178 R CB -0.486 29.710 30.300 -0.173 0.000 0.856 178 R HN 0.413 nan 8.270 nan 0.000 0.437 179 A N 1.124 123.889 122.820 -0.092 0.000 1.877 179 A HA -0.174 4.147 4.320 0.000 0.000 0.216 179 A C 2.261 179.893 177.584 0.080 0.000 1.186 179 A CA 1.790 53.857 52.037 0.050 0.000 0.620 179 A CB -0.502 18.484 19.000 -0.024 0.000 0.822 179 A HN 0.417 nan 8.150 nan 0.000 0.443 180 M N -0.836 118.769 119.600 0.007 0.000 2.296 180 M HA -0.015 4.466 4.480 0.000 0.000 0.265 180 M C 1.810 178.243 176.300 0.221 0.000 1.064 180 M CA 0.981 56.355 55.300 0.123 0.000 1.109 180 M CB -0.330 32.319 32.600 0.082 0.000 1.396 180 M HN 0.335 nan 8.290 nan 0.000 0.430 181 L N -0.643 120.639 121.223 0.099 0.000 2.313 181 L HA -0.121 4.219 4.340 0.000 0.000 0.214 181 L C 1.790 178.679 176.870 0.031 0.000 1.119 181 L CA 0.960 55.870 54.840 0.118 0.000 0.809 181 L CB -0.066 42.000 42.059 0.012 0.000 0.933 181 L HN 0.373 nan 8.230 nan 0.000 0.449 182 Q N -2.179 117.602 119.800 -0.030 0.000 2.164 182 Q HA 0.232 4.572 4.340 0.000 0.000 0.226 182 Q C -0.493 175.201 176.000 -0.510 0.000 0.813 182 Q CA -0.018 55.625 55.803 -0.266 0.000 0.978 182 Q CB 1.255 29.745 28.738 -0.413 0.000 1.149 182 Q HN 0.391 nan 8.270 nan 0.000 0.489 183 H N -0.761 118.450 119.070 0.236 0.000 2.930 183 H HA 0.263 4.819 4.556 0.001 0.000 0.371 183 H C -0.072 175.179 175.328 -0.127 0.000 1.169 183 H CA -0.477 55.633 56.048 0.104 0.000 1.157 183 H CB 1.907 31.669 29.762 0.000 0.000 1.789 183 H HN -0.047 nan 8.280 nan 0.000 0.547 184 R N 1.303 121.455 120.500 -0.580 0.000 2.119 184 R HA 0.108 4.448 4.340 0.000 0.000 0.222 184 R C -0.353 175.727 176.300 -0.367 0.000 1.088 184 R CA 0.673 56.150 56.100 -1.039 0.000 0.984 184 R CB 0.471 29.931 30.300 -1.398 0.000 0.884 184 R HN 0.224 nan 8.270 nan 0.000 0.447 185 V N 2.364 122.164 119.914 -0.190 0.000 2.407 185 V HA 0.391 4.512 4.120 0.000 0.000 0.291 185 V C -0.511 175.567 176.094 -0.026 0.000 1.018 185 V CA -0.631 61.604 62.300 -0.108 0.000 0.842 185 V CB 1.662 33.423 31.823 -0.104 0.000 0.996 185 V HN 0.106 nan 8.190 nan 0.000 0.426 186 I N 4.721 125.269 120.570 -0.038 0.000 2.509 186 I HA 0.594 4.764 4.170 0.000 0.000 0.293 186 I C -0.715 175.378 176.117 -0.040 0.000 1.020 186 I CA -0.960 60.331 61.300 -0.015 0.000 1.088 186 I CB 2.417 40.407 38.000 -0.018 0.000 1.267 186 I HN 0.253 nan 8.210 nan 0.000 0.430 187 V N 6.817 126.724 119.914 -0.011 0.000 2.495 187 V HA 0.485 4.605 4.120 0.000 0.000 0.298 187 V C -0.233 175.845 176.094 -0.025 0.000 1.031 187 V CA -0.468 61.789 62.300 -0.071 0.000 0.871 187 V CB 2.196 33.936 31.823 -0.139 0.000 0.988 187 V HN 0.468 nan 8.190 nan 0.000 0.432 188 I N 3.770 124.337 120.570 -0.005 0.000 2.382 188 I HA 0.340 4.510 4.170 0.000 0.000 0.285 188 I C -0.634 175.538 176.117 0.093 0.000 1.007 188 I CA -0.353 61.005 61.300 0.097 0.000 1.142 188 I CB 1.627 39.728 38.000 0.169 0.000 1.289 188 I HN 0.508 nan 8.210 nan 0.000 0.453 189 D N 5.854 126.330 120.400 0.127 0.000 2.411 189 D HA 0.226 4.866 4.640 0.000 0.000 0.225 189 D C -0.351 176.075 176.300 0.209 0.000 1.156 189 D CA 0.653 54.748 54.000 0.158 0.000 0.874 189 D CB 0.825 41.770 40.800 0.242 0.000 1.034 189 D HN 0.531 nan 8.370 nan 0.000 0.502 190 S N 2.890 118.675 115.700 0.142 0.000 2.818 190 S HA -0.165 4.305 4.470 0.000 0.000 0.848 190 S C 0.173 174.846 174.600 0.120 0.000 0.793 190 S CA -0.556 57.708 58.200 0.107 0.000 1.537 190 S CB -0.688 62.554 63.200 0.070 0.000 1.099 190 S HN 0.441 nan 8.310 nan 0.000 0.425 191 L N 5.461 126.750 121.223 0.111 0.000 2.640 191 L HA 0.336 4.676 4.340 0.000 0.000 0.230 191 L C 2.038 178.974 176.870 0.110 0.000 1.123 191 L CA 1.312 56.235 54.840 0.138 0.000 0.900 191 L CB -0.399 41.740 42.059 0.133 0.000 1.146 191 L HN 0.790 nan 8.230 nan 0.000 0.484 192 K N 0.271 120.705 120.400 0.057 0.000 2.071 192 K HA -0.271 4.049 4.320 0.000 0.000 0.217 192 K C 1.111 177.721 176.600 0.015 0.000 1.054 192 K CA 2.293 58.591 56.287 0.019 0.000 0.937 192 K CB 0.019 32.503 32.500 -0.026 0.000 0.719 192 K HN 0.257 nan 8.250 nan 0.000 0.454 193 N N 0.213 118.903 118.700 -0.017 0.000 2.398 193 N HA -0.039 4.701 4.740 0.000 0.000 0.188 193 N C 1.148 176.779 175.510 0.201 0.000 1.122 193 N CA 0.797 53.850 53.050 0.006 0.000 0.866 193 N CB 0.777 39.120 38.487 -0.241 0.000 0.970 193 N HN 0.348 nan 8.380 nan 0.000 0.462 194 V N -2.290 117.773 119.914 0.248 0.000 2.992 194 V HA 0.277 4.397 4.120 0.000 0.000 0.250 194 V C 0.924 177.125 176.094 0.179 0.000 1.090 194 V CA 0.427 62.902 62.300 0.291 0.000 1.101 194 V CB 0.011 32.035 31.823 0.334 0.000 0.743 194 V HN -0.054 nan 8.190 nan 0.000 0.468 208 S N 4.579 120.238 115.700 -0.067 0.000 2.589 208 S HA 0.342 4.812 4.470 0.000 0.000 0.265 208 S C 0.972 175.537 174.600 -0.058 0.000 1.342 208 S CA -0.340 57.795 58.200 -0.108 0.000 1.005 208 S CB 1.366 64.428 63.200 -0.230 0.000 0.909 208 S HN 0.733 nan 8.310 nan 0.000 0.555 209 R N 0.994 121.471 120.500 -0.038 0.000 2.075 209 R HA -0.013 4.327 4.340 0.000 0.000 0.232 209 R C 2.584 178.929 176.300 0.075 0.000 1.126 209 R CA 1.283 57.414 56.100 0.053 0.000 0.963 209 R CB -1.121 29.202 30.300 0.038 0.000 0.858 209 R HN 0.873 nan 8.270 nan 0.000 0.435 210 G N 0.661 109.433 108.800 -0.047 0.000 2.418 210 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 210 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 210 G C 1.530 176.441 174.900 0.017 0.000 1.158 210 G CA 0.803 45.911 45.100 0.012 0.000 0.771 210 G HN 0.408 nan 8.290 nan 0.000 0.545 211 A N 0.257 122.863 122.820 -0.356 0.000 1.933 211 A HA 0.079 4.399 4.320 0.000 0.000 0.218 211 A C 2.167 179.849 177.584 0.164 0.000 1.175 211 A CA 1.539 53.539 52.037 -0.061 0.000 0.628 211 A CB -0.523 18.381 19.000 -0.160 0.000 0.814 211 A HN 0.384 nan 8.150 nan 0.000 0.444 212 F N 1.274 121.228 119.950 0.006 0.000 2.186 212 F HA -0.124 4.403 4.527 0.000 0.000 0.299 212 F C 1.565 177.404 175.800 0.065 0.000 1.090 212 F CA 1.784 59.806 58.000 0.036 0.000 1.307 212 F CB -0.141 38.866 39.000 0.012 0.000 1.019 212 F HN 0.230 nan 8.300 nan 0.000 0.489 213 D N 0.233 120.666 120.400 0.055 0.000 2.219 213 D HA -0.142 4.498 4.640 0.000 0.000 0.205 213 D C 2.238 178.519 176.300 -0.031 0.000 0.970 213 D CA 0.838 54.831 54.000 -0.012 0.000 0.851 213 D CB -0.351 40.506 40.800 0.095 0.000 0.943 213 D HN 0.306 nan 8.370 nan 0.000 0.488 214 L N 0.561 121.822 121.223 0.062 0.000 2.023 214 L HA -0.101 4.239 4.340 0.000 0.000 0.205 214 L C 2.021 178.889 176.870 -0.003 0.000 1.073 214 L CA 1.219 56.103 54.840 0.074 0.000 0.745 214 L CB -0.551 41.653 42.059 0.242 0.000 0.900 214 L HN -0.032 nan 8.230 nan 0.000 0.435 215 L N -0.710 120.496 121.223 -0.028 0.000 2.127 215 L HA -0.148 4.192 4.340 0.000 0.000 0.211 215 L C 2.377 179.174 176.870 -0.122 0.000 1.089 215 L CA 1.615 56.422 54.840 -0.056 0.000 0.757 215 L CB -1.648 40.376 42.059 -0.059 0.000 0.899 215 L HN 0.336 nan 8.230 nan 0.000 0.434 216 S N -0.670 114.892 115.700 -0.230 0.000 2.527 216 S HA -0.047 4.424 4.470 0.000 0.000 0.222 216 S C 1.058 175.596 174.600 -0.104 0.000 0.985 216 S CA 0.561 58.632 58.200 -0.215 0.000 0.921 216 S CB 0.160 63.136 63.200 -0.372 0.000 0.772 216 S HN 0.471 nan 8.310 nan 0.000 0.529 217 D N 0.455 120.809 120.400 -0.076 0.000 2.626 217 D HA 0.207 4.847 4.640 0.000 0.000 0.274 217 D C 1.602 177.882 176.300 -0.034 0.000 1.045 217 D CA -0.170 53.804 54.000 -0.042 0.000 0.925 217 D CB -0.582 40.189 40.800 -0.048 0.000 1.260 217 D HN 0.166 nan 8.370 nan 0.000 0.490 218 I N 2.259 122.802 120.570 -0.045 0.000 2.121 218 I HA -0.260 3.910 4.170 0.000 0.000 0.243 218 I C 2.125 178.238 176.117 -0.007 0.000 1.047 218 I CA 2.125 63.400 61.300 -0.043 0.000 1.308 218 I CB -0.561 37.416 38.000 -0.038 0.000 1.015 218 I HN 0.091 nan 8.210 nan 0.000 0.410 219 G N -0.707 108.092 108.800 -0.002 0.000 2.418 219 G HA2 -0.236 3.725 3.960 0.000 0.000 0.217 219 G HA3 -0.236 3.725 3.960 0.000 0.000 0.217 219 G C 1.709 176.629 174.900 0.032 0.000 1.158 219 G CA 0.873 45.978 45.100 0.009 0.000 0.771 219 G HN 0.662 nan 8.290 nan 0.000 0.545 220 A N 0.390 123.237 122.820 0.045 0.000 1.930 220 A HA 0.107 4.427 4.320 0.000 0.000 0.217 220 A C 2.466 180.155 177.584 0.175 0.000 1.175 220 A CA 1.690 53.780 52.037 0.088 0.000 0.627 220 A CB -0.318 18.735 19.000 0.088 0.000 0.815 220 A HN 0.386 nan 8.150 nan 0.000 0.443 221 M N -0.466 119.234 119.600 0.167 0.000 2.067 221 M HA -0.147 4.333 4.480 0.000 0.000 0.260 221 M C 2.581 179.153 176.300 0.454 0.000 1.069 221 M CA 1.589 57.082 55.300 0.322 0.000 1.117 221 M CB -0.446 32.137 32.600 -0.028 0.000 1.334 221 M HN 0.461 nan 8.290 nan 0.000 0.407 222 A N 0.385 123.334 122.820 0.215 0.000 1.883 222 A HA -0.099 4.221 4.320 0.000 0.000 0.217 222 A C 2.371 180.021 177.584 0.109 0.000 1.186 222 A CA 2.070 54.209 52.037 0.169 0.000 0.624 222 A CB -1.118 17.925 19.000 0.072 0.000 0.822 222 A HN 0.514 nan 8.150 nan 0.000 0.444 223 A N -0.643 122.203 122.820 0.043 0.000 1.933 223 A HA -0.078 4.242 4.320 0.000 0.000 0.218 223 A C 2.432 179.932 177.584 -0.140 0.000 1.175 223 A CA 2.140 54.125 52.037 -0.086 0.000 0.628 223 A CB -0.807 18.143 19.000 -0.083 0.000 0.814 223 A HN 0.466 nan 8.150 nan 0.000 0.444 224 S N -0.860 114.873 115.700 0.055 0.000 2.368 224 S HA -0.119 4.351 4.470 0.000 0.000 0.224 224 S C 2.085 176.751 174.600 0.111 0.000 1.029 224 S CA 1.505 59.772 58.200 0.112 0.000 0.988 224 S CB -0.261 63.032 63.200 0.154 0.000 0.838 224 S HN 0.642 nan 8.310 nan 0.000 0.462 225 R N 1.066 121.598 120.500 0.054 0.000 2.090 225 R HA 0.058 4.398 4.340 0.000 0.000 0.228 225 R C 1.362 177.813 176.300 0.253 0.000 1.110 225 R CA 1.528 57.644 56.100 0.026 0.000 0.973 225 R CB -0.580 29.848 30.300 0.213 0.000 0.869 225 R HN 0.429 nan 8.270 nan 0.000 0.440 226 G N -1.203 107.677 108.800 0.134 0.000 2.144 226 G HA2 -0.246 3.715 3.960 0.000 0.000 0.218 226 G HA3 -0.246 3.715 3.960 0.000 0.000 0.218 226 G C 0.227 175.250 174.900 0.204 0.000 0.988 226 G CA 0.080 45.242 45.100 0.104 0.000 0.659 226 G HN 0.620 nan 8.290 nan 0.000 0.522 227 C N -0.833 118.587 119.300 0.200 0.000 2.349 227 C HA 0.921 5.382 4.460 0.000 0.000 0.361 227 C C 0.719 175.714 174.990 0.009 0.000 1.189 227 C CA -0.899 58.160 59.018 0.068 0.000 2.155 227 C CB 1.775 29.607 27.740 0.153 0.000 2.336 227 C HN 1.047 nan 8.230 nan 0.000 0.540 228 V N 1.958 121.845 119.914 -0.046 0.000 2.555 228 V HA 0.700 4.820 4.120 0.000 0.000 0.302 228 V C -0.677 175.389 176.094 -0.046 0.000 1.038 228 V CA -0.263 62.013 62.300 -0.041 0.000 0.887 228 V CB 1.858 33.647 31.823 -0.056 0.000 0.991 228 V HN 0.915 nan 8.190 nan 0.000 0.434 229 V N 8.228 128.121 119.914 -0.034 0.000 2.334 229 V HA 0.487 4.608 4.120 0.000 0.000 0.281 229 V C -0.072 175.992 176.094 -0.050 0.000 1.016 229 V CA -0.355 61.922 62.300 -0.039 0.000 0.832 229 V CB 1.409 33.216 31.823 -0.026 0.000 0.999 229 V HN 0.722 nan 8.190 nan 0.000 0.439 230 I N 4.819 125.341 120.570 -0.081 0.000 2.306 230 I HA 0.626 4.796 4.170 0.000 0.000 0.288 230 I C 0.529 176.596 176.117 -0.082 0.000 1.036 230 I CA -0.138 61.098 61.300 -0.106 0.000 1.221 230 I CB 1.198 39.086 38.000 -0.187 0.000 1.385 230 I HN 0.633 nan 8.210 nan 0.000 0.472 231 A N 4.634 127.429 122.820 -0.041 0.000 2.304 231 A HA 0.593 4.913 4.320 0.000 0.000 0.323 231 A C -0.049 177.533 177.584 -0.003 0.000 1.195 231 A CA -0.459 51.579 52.037 0.002 0.000 0.826 231 A CB 1.351 20.381 19.000 0.050 0.000 1.184 231 A HN 0.582 nan 8.150 nan 0.000 0.496 232 S N 1.216 116.922 115.700 0.010 0.000 2.545 232 S HA 0.522 4.992 4.470 0.000 0.000 0.275 232 S C -0.736 173.895 174.600 0.050 0.000 1.299 232 S CA -0.242 57.969 58.200 0.018 0.000 1.048 232 S CB 0.315 63.532 63.200 0.028 0.000 0.938 232 S HN 1.203 nan 8.310 nan 0.000 0.496 233 L N 5.468 126.724 121.223 0.055 0.000 2.573 233 L HA 0.555 4.895 4.340 0.000 0.000 0.260 233 L C -1.108 175.803 176.870 0.067 0.000 0.997 233 L CA -0.263 54.614 54.840 0.063 0.000 0.890 233 L CB 1.184 43.280 42.059 0.063 0.000 1.179 233 L HN 0.663 nan 8.230 nan 0.000 0.439 234 N N 5.607 124.342 118.700 0.059 0.000 2.434 234 N HA 0.505 5.245 4.740 0.000 0.000 0.272 234 N C -2.372 173.165 175.510 0.044 0.000 1.040 234 N CA -1.511 51.574 53.050 0.058 0.000 0.956 234 N CB 1.389 39.905 38.487 0.048 0.000 1.108 234 N HN 0.382 nan 8.380 nan 0.000 0.481 235 P HA -0.012 nan 4.420 nan 0.000 0.252 235 P C 0.579 177.893 177.300 0.023 0.000 1.694 235 P CA 0.079 63.199 63.100 0.033 0.000 1.163 235 P CB 0.043 31.762 31.700 0.032 0.000 1.934 236 T N 1.237 115.803 114.554 0.019 0.000 2.802 236 T HA -0.122 4.229 4.350 0.000 0.000 0.269 236 T C 1.020 175.725 174.700 0.007 0.000 1.062 236 T CA 1.400 63.505 62.100 0.009 0.000 1.133 236 T CB -0.216 68.653 68.868 0.003 0.000 0.852 236 T HN 0.332 nan 8.240 nan 0.000 0.485 237 S N 0.977 116.684 115.700 0.012 0.000 2.650 237 S HA 0.123 4.593 4.470 0.000 0.000 0.251 237 S C 0.751 175.355 174.600 0.007 0.000 1.325 237 S CA -0.559 57.647 58.200 0.010 0.000 0.967 237 S CB -0.031 63.177 63.200 0.013 0.000 1.000 237 S HN 0.690 nan 8.310 nan 0.000 0.584 238 N N 0.449 119.152 118.700 0.005 0.000 2.250 238 N HA -0.002 4.739 4.740 0.000 0.000 0.256 238 N C -0.187 175.325 175.510 0.004 0.000 1.302 238 N CA -0.056 52.996 53.050 0.003 0.000 0.894 238 N CB 0.051 38.540 38.487 0.002 0.000 1.067 238 N HN 0.566 nan 8.380 nan 0.000 0.487 239 D N -1.009 119.392 120.400 0.002 0.000 2.501 239 D HA 0.107 4.747 4.640 0.000 0.000 0.226 239 D C -0.326 175.973 176.300 -0.001 0.000 1.198 239 D CA -0.132 53.868 54.000 0.001 0.000 0.830 239 D CB 0.050 40.849 40.800 -0.002 0.000 1.014 239 D HN 0.334 nan 8.370 nan 0.000 0.496 240 D N -0.189 120.211 120.400 0.001 0.000 2.158 240 D HA 0.031 4.671 4.640 0.000 0.000 0.275 240 D C 0.534 176.835 176.300 0.001 0.000 1.170 240 D CA 0.187 54.187 54.000 0.000 0.000 1.007 240 D CB 0.638 41.439 40.800 0.002 0.000 1.144 240 D HN -0.251 nan 8.370 nan 0.000 0.509 241 K N 0.141 120.543 120.400 0.003 0.000 2.675 241 K HA 0.203 4.523 4.320 0.000 0.000 0.213 241 K C 0.695 177.300 176.600 0.007 0.000 1.074 241 K CA -0.183 56.106 56.287 0.004 0.000 1.172 241 K CB -0.153 32.349 32.500 0.003 0.000 0.927 241 K HN 0.272 nan 8.250 nan 0.000 0.471 242 I N 0.265 120.841 120.570 0.009 0.000 3.030 242 I HA -0.148 4.023 4.170 0.000 0.000 0.270 242 I C 1.917 178.044 176.117 0.016 0.000 1.211 242 I CA 0.512 61.820 61.300 0.013 0.000 1.479 242 I CB -0.219 37.789 38.000 0.012 0.000 1.105 242 I HN -0.029 nan 8.210 nan 0.000 0.447 243 V N -1.216 118.706 119.914 0.014 0.000 2.759 243 V HA -0.131 3.989 4.120 0.000 0.000 0.256 243 V C 2.255 178.360 176.094 0.018 0.000 1.080 243 V CA 1.667 63.978 62.300 0.018 0.000 1.101 243 V CB -0.688 31.144 31.823 0.014 0.000 0.698 243 V HN 0.345 nan 8.190 nan 0.000 0.477 244 E N 0.772 120.980 120.200 0.014 0.000 2.152 244 E HA -0.082 4.268 4.350 0.000 0.000 0.192 244 E C 1.767 178.377 176.600 0.017 0.000 0.983 244 E CA 1.237 57.645 56.400 0.013 0.000 0.818 244 E CB -0.396 29.309 29.700 0.009 0.000 0.758 244 E HN 0.535 nan 8.360 nan 0.000 0.467 245 L N -0.429 120.805 121.223 0.019 0.000 2.072 245 L HA -0.081 4.260 4.340 0.000 0.000 0.205 245 L C 2.378 179.265 176.870 0.028 0.000 1.079 245 L CA 0.964 55.818 54.840 0.023 0.000 0.752 245 L CB -0.722 41.350 42.059 0.022 0.000 0.906 245 L HN 0.073 nan 8.230 nan 0.000 0.436 246 V N -0.317 119.615 119.914 0.030 0.000 2.295 246 V HA -0.305 3.815 4.120 0.000 0.000 0.246 246 V C 2.546 178.662 176.094 0.036 0.000 1.049 246 V CA 1.847 64.169 62.300 0.036 0.000 1.024 246 V CB -0.634 31.211 31.823 0.038 0.000 0.648 246 V HN 0.487 nan 8.190 nan 0.000 0.447 247 K N -0.086 120.333 120.400 0.032 0.000 2.147 247 K HA -0.257 4.063 4.320 0.000 0.000 0.205 247 K C 2.083 178.699 176.600 0.026 0.000 1.049 247 K CA 1.814 58.120 56.287 0.031 0.000 0.936 247 K CB -0.011 32.504 32.500 0.026 0.000 0.722 247 K HN 0.412 nan 8.250 nan 0.000 0.446 248 E N 0.366 120.581 120.200 0.024 0.000 2.015 248 E HA -0.099 4.251 4.350 0.000 0.000 0.191 248 E C 1.790 178.406 176.600 0.027 0.000 0.991 248 E CA 1.561 57.975 56.400 0.023 0.000 0.802 248 E CB -0.274 29.439 29.700 0.022 0.000 0.759 248 E HN 0.413 nan 8.360 nan 0.000 0.447 249 A N 0.001 122.841 122.820 0.033 0.000 1.908 249 A HA -0.212 4.108 4.320 0.000 0.000 0.218 249 A C 2.372 179.977 177.584 0.034 0.000 1.181 249 A CA 2.079 54.140 52.037 0.039 0.000 0.627 249 A CB -0.757 18.272 19.000 0.049 0.000 0.818 249 A HN 0.236 nan 8.150 nan 0.000 0.445 250 S N -0.946 114.774 115.700 0.033 0.000 2.356 250 S HA -0.162 4.308 4.470 0.000 0.000 0.223 250 S C 2.083 176.695 174.600 0.019 0.000 1.032 250 S CA 1.264 59.482 58.200 0.029 0.000 1.005 250 S CB -0.354 62.867 63.200 0.034 0.000 0.867 250 S HN 0.643 nan 8.310 nan 0.000 0.449 251 R N 0.885 121.395 120.500 0.017 0.000 2.127 251 R HA -0.081 4.260 4.340 0.000 0.000 0.238 251 R C 2.465 178.768 176.300 0.005 0.000 1.134 251 R CA 1.532 57.637 56.100 0.008 0.000 0.975 251 R CB -0.398 29.907 30.300 0.007 0.000 0.865 251 R HN 0.398 nan 8.270 nan 0.000 0.447 252 S N -0.080 115.626 115.700 0.011 0.000 2.414 252 S HA -0.030 4.440 4.470 0.000 0.000 0.227 252 S C 0.914 175.518 174.600 0.006 0.000 1.022 252 S CA 1.069 59.275 58.200 0.011 0.000 0.958 252 S CB 0.042 63.253 63.200 0.020 0.000 0.797 252 S HN 0.416 nan 8.310 nan 0.000 0.493 253 N N 0.695 119.398 118.700 0.006 0.000 2.214 253 N HA 0.348 5.088 4.740 0.000 0.000 0.214 253 N C -0.863 174.645 175.510 -0.003 0.000 1.132 253 N CA -0.058 52.990 53.050 -0.003 0.000 0.856 253 N CB 0.990 39.473 38.487 -0.006 0.000 1.020 253 N HN 0.098 nan 8.380 nan 0.000 0.509 254 S N -1.502 114.196 115.700 -0.003 0.000 2.607 254 S HA 0.343 4.813 4.470 0.000 0.000 0.303 254 S C 0.923 175.512 174.600 -0.018 0.000 1.086 254 S CA -0.622 57.574 58.200 -0.007 0.000 0.995 254 S CB 1.880 65.078 63.200 -0.002 0.000 1.084 254 S HN 0.081 nan 8.310 nan 0.000 0.507 255 T N 1.445 115.985 114.554 -0.023 0.000 2.976 255 T HA 0.160 4.510 4.350 0.000 0.000 0.257 255 T C 0.343 175.015 174.700 -0.047 0.000 1.051 255 T CA 0.597 62.673 62.100 -0.041 0.000 1.141 255 T CB 0.121 68.964 68.868 -0.041 0.000 0.881 255 T HN 0.450 nan 8.240 nan 0.000 0.461 256 S N 0.213 115.898 115.700 -0.024 0.000 2.541 256 S HA 0.668 5.138 4.470 0.000 0.000 0.280 256 S C -1.412 173.183 174.600 -0.008 0.000 1.112 256 S CA -0.747 57.442 58.200 -0.018 0.000 0.925 256 S CB 2.244 65.453 63.200 0.016 0.000 1.067 256 S HN 0.230 nan 8.310 nan 0.000 0.479 257 L N 2.797 124.013 121.223 -0.011 0.000 2.365 257 L HA 0.773 5.113 4.340 0.000 0.000 0.273 257 L C -1.572 175.303 176.870 0.008 0.000 1.000 257 L CA -0.728 54.113 54.840 0.003 0.000 0.819 257 L CB 1.640 43.702 42.059 0.005 0.000 1.284 257 L HN 0.460 nan 8.230 nan 0.000 0.418 258 V N 5.648 125.581 119.914 0.031 0.000 2.482 258 V HA 0.457 4.577 4.120 0.000 0.000 0.295 258 V C -0.195 176.015 176.094 0.193 0.000 1.026 258 V CA -0.447 61.894 62.300 0.068 0.000 0.856 258 V CB 1.623 33.436 31.823 -0.016 0.000 1.001 258 V HN 0.593 nan 8.190 nan 0.000 0.424 259 I N 1.962 122.679 120.570 0.245 0.000 2.740 259 I HA 0.836 5.007 4.170 0.000 0.000 0.303 259 I C 0.386 176.641 176.117 0.230 0.000 1.044 259 I CA -0.622 60.835 61.300 0.262 0.000 1.064 259 I CB 2.442 40.502 38.000 0.100 0.000 1.249 259 I HN 0.556 nan 8.210 nan 0.000 0.433 260 S N 2.500 118.164 115.700 -0.060 0.000 2.614 260 S HA 0.596 5.066 4.470 0.000 0.000 0.265 260 S C 0.243 174.639 174.600 -0.340 0.000 1.303 260 S CA -0.043 57.764 58.200 -0.655 0.000 1.000 260 S CB 1.200 63.874 63.200 -0.877 0.000 0.935 260 S HN 0.914 nan 8.310 nan 0.000 0.551 261 T N -2.243 112.081 114.554 -0.383 0.000 2.807 261 T HA 0.488 4.838 4.350 0.000 0.000 0.277 261 T C -0.068 174.516 174.700 -0.192 0.000 1.006 261 T CA -0.357 61.618 62.100 -0.209 0.000 1.006 261 T CB 0.688 69.466 68.868 -0.150 0.000 1.274 261 T HN 0.514 nan 8.240 nan 0.000 0.569 262 D N -0.251 120.077 120.400 -0.120 0.000 2.317 262 D HA 0.095 4.735 4.640 0.000 0.000 0.211 262 D C 0.549 176.797 176.300 -0.087 0.000 0.966 262 D CA 0.086 54.031 54.000 -0.092 0.000 0.876 262 D CB -0.454 40.311 40.800 -0.060 0.000 0.927 262 D HN 0.324 nan 8.370 nan 0.000 0.519 263 V N 1.876 121.732 119.914 -0.096 0.000 2.432 263 V HA 0.091 4.211 4.120 0.000 0.000 0.275 263 V C 0.009 176.044 176.094 -0.098 0.000 1.043 263 V CA -0.841 61.415 62.300 -0.072 0.000 0.925 263 V CB 1.076 32.870 31.823 -0.048 0.000 0.985 263 V HN -0.002 nan 8.190 nan 0.000 0.466 264 D N 3.933 124.299 120.400 -0.056 0.000 2.493 264 D HA 0.324 4.964 4.640 0.000 0.000 0.240 264 D C 1.277 177.564 176.300 -0.022 0.000 1.142 264 D CA 1.713 55.689 54.000 -0.040 0.000 0.872 264 D CB 0.875 41.682 40.800 0.013 0.000 1.173 264 D HN 0.957 nan 8.370 nan 0.000 0.467 265 G N 2.335 111.113 108.800 -0.036 0.000 2.189 265 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 265 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 265 G C 0.366 175.295 174.900 0.049 0.000 0.975 265 G CA 0.511 45.636 45.100 0.042 0.000 0.644 265 G HN 0.601 nan 8.290 nan 0.000 0.537 266 E N -0.340 119.790 120.200 -0.117 0.000 2.175 266 E HA 0.554 4.904 4.350 0.000 0.000 0.278 266 E C -0.519 175.938 176.600 -0.238 0.000 0.969 266 E CA -1.095 55.273 56.400 -0.054 0.000 0.796 266 E CB 0.680 30.357 29.700 -0.039 0.000 1.104 266 E HN 0.293 nan 8.360 nan 0.000 0.395 267 W N 1.962 123.250 121.300 -0.020 0.000 2.882 267 W HA 0.369 5.029 4.660 0.000 0.000 0.345 267 W C -0.396 176.086 176.519 -0.063 0.000 1.125 267 W CA -0.661 56.662 57.345 -0.037 0.000 1.167 267 W CB 1.514 30.949 29.460 -0.041 0.000 1.431 267 W HN 0.409 nan 8.180 nan 0.000 0.543 268 Q N 0.996 120.896 119.800 0.166 0.000 2.337 268 Q HA 0.656 4.997 4.340 0.000 0.000 0.266 268 Q C -1.469 174.507 176.000 -0.040 0.000 1.023 268 Q CA -0.636 55.176 55.803 0.016 0.000 0.829 268 Q CB 2.060 30.797 28.738 -0.002 0.000 1.306 268 Q HN 0.382 nan 8.270 nan 0.000 0.449 269 V N 4.872 124.649 119.914 -0.229 0.000 2.384 269 V HA 0.386 4.507 4.120 0.000 0.000 0.287 269 V C -0.926 175.041 176.094 -0.212 0.000 1.020 269 V CA -0.727 61.407 62.300 -0.276 0.000 0.850 269 V CB 1.221 32.677 31.823 -0.611 0.000 0.987 269 V HN 0.625 nan 8.190 nan 0.000 0.436 270 L N 4.846 126.009 121.223 -0.101 0.000 2.298 270 L HA 0.626 4.966 4.340 0.000 0.000 0.284 270 L C 0.339 177.167 176.870 -0.070 0.000 1.013 270 L CA 0.270 55.066 54.840 -0.072 0.000 0.824 270 L CB 1.806 43.839 42.059 -0.043 0.000 1.221 270 L HN 0.624 nan 8.230 nan 0.000 0.418 271 T N 2.689 117.189 114.554 -0.090 0.000 2.829 271 T HA 0.520 4.870 4.350 0.000 0.000 0.280 271 T C 0.062 174.644 174.700 -0.197 0.000 0.999 271 T CA -0.751 61.269 62.100 -0.133 0.000 0.983 271 T CB 1.295 70.066 68.868 -0.162 0.000 0.968 271 T HN 0.325 nan 8.240 nan 0.000 0.446 272 R N 1.940 122.321 120.500 -0.199 0.000 2.196 272 R HA 0.276 4.616 4.340 0.000 0.000 0.340 272 R C 1.429 177.509 176.300 -0.366 0.000 1.043 272 R CA -0.282 55.692 56.100 -0.211 0.000 0.883 272 R CB 0.434 30.656 30.300 -0.131 0.000 1.078 272 R HN 0.810 nan 8.270 nan 0.000 0.462 273 T N -0.856 113.399 114.554 -0.499 0.000 3.118 273 T HA 0.186 4.536 4.350 0.000 0.000 0.260 273 T C 0.909 175.354 174.700 -0.424 0.000 1.139 273 T CA 0.310 61.913 62.100 -0.828 0.000 1.085 273 T CB 0.298 68.609 68.868 -0.928 0.000 0.934 273 T HN 0.696 nan 8.240 nan 0.000 0.518 274 G N 0.421 109.081 108.800 -0.233 0.000 2.352 274 G HA2 0.222 4.183 3.960 0.000 0.000 0.302 274 G HA3 0.222 4.183 3.960 0.000 0.000 0.302 274 G C -1.555 173.309 174.900 -0.059 0.000 1.370 274 G CA -0.974 44.054 45.100 -0.119 0.000 0.918 274 G HN 0.301 nan 8.290 nan 0.000 0.610 275 E N 0.135 120.319 120.200 -0.027 0.000 2.606 275 E HA 0.338 4.688 4.350 0.000 0.000 0.248 275 E C 1.546 178.159 176.600 0.021 0.000 1.005 275 E CA 1.457 57.860 56.400 0.005 0.000 0.946 275 E CB -0.297 29.416 29.700 0.023 0.000 0.928 275 E HN 2.236 nan 8.360 nan 0.000 0.494 276 G N 3.945 112.763 108.800 0.030 0.000 2.196 276 G HA2 -0.304 3.656 3.960 0.000 0.000 0.268 276 G HA3 -0.304 3.656 3.960 0.000 0.000 0.268 276 G C 0.326 175.252 174.900 0.042 0.000 0.975 276 G CA 0.617 45.746 45.100 0.049 0.000 0.648 276 G HN 0.476 nan 8.290 nan 0.000 0.538 277 L N -0.455 120.782 121.223 0.023 0.000 2.454 277 L HA 0.415 4.755 4.340 0.000 0.000 0.256 277 L C 1.259 178.139 176.870 0.016 0.000 1.136 277 L CA -0.840 54.025 54.840 0.042 0.000 0.804 277 L CB 0.456 42.538 42.059 0.038 0.000 1.181 277 L HN 0.184 nan 8.230 nan 0.000 0.469 278 Q N 0.533 120.361 119.800 0.048 0.000 2.361 278 Q HA 0.100 4.440 4.340 0.000 0.000 0.276 278 Q C -0.757 175.219 176.000 -0.039 0.000 1.022 278 Q CA 0.169 55.987 55.803 0.025 0.000 0.898 278 Q CB 0.703 29.483 28.738 0.071 0.000 1.246 278 Q HN 0.362 nan 8.270 nan 0.000 0.410 279 R N 3.019 123.496 120.500 -0.039 0.000 2.229 279 R HA 0.364 4.705 4.340 0.000 0.000 0.328 279 R C -0.569 175.701 176.300 -0.050 0.000 1.009 279 R CA -0.359 55.698 56.100 -0.073 0.000 0.864 279 R CB 0.624 30.893 30.300 -0.053 0.000 1.085 279 R HN 0.470 nan 8.270 nan 0.000 0.453 280 L N 1.138 122.315 121.223 -0.076 0.000 2.375 280 L HA 0.523 4.864 4.340 0.000 0.000 0.268 280 L C 0.558 177.423 176.870 -0.009 0.000 1.058 280 L CA -0.573 54.257 54.840 -0.017 0.000 0.803 280 L CB 1.752 43.815 42.059 0.006 0.000 1.212 280 L HN 0.516 nan 8.230 nan 0.000 0.451 281 T N 0.661 115.231 114.554 0.026 0.000 2.952 281 T HA 0.519 4.870 4.350 0.000 0.000 0.305 281 T C -1.244 173.484 174.700 0.046 0.000 1.064 281 T CA -0.511 61.587 62.100 -0.004 0.000 1.008 281 T CB 0.746 69.608 68.868 -0.012 0.000 1.078 281 T HN 0.846 nan 8.240 nan 0.000 0.459 282 H N 0.784 119.785 119.070 -0.116 0.000 3.016 282 H HA 0.610 5.166 4.556 0.000 0.000 0.362 282 H C -1.461 173.802 175.328 -0.108 0.000 1.233 282 H CA -0.635 55.309 56.048 -0.173 0.000 1.124 282 H CB 1.588 31.027 29.762 -0.538 0.000 1.850 282 H HN 0.563 nan 8.280 nan 0.000 0.549 283 T N 1.272 115.838 114.554 0.019 0.000 2.929 283 T HA 0.508 4.859 4.350 0.000 0.000 0.284 283 T C -0.962 173.811 174.700 0.122 0.000 1.014 283 T CA -0.604 61.513 62.100 0.029 0.000 1.051 283 T CB 0.656 69.564 68.868 0.066 0.000 1.028 283 T HN 0.323 nan 8.240 nan 0.000 0.485 284 L N 4.027 125.332 121.223 0.137 0.000 2.385 284 L HA 0.529 4.869 4.340 0.000 0.000 0.273 284 L C -0.695 176.298 176.870 0.205 0.000 0.990 284 L CA -0.487 54.471 54.840 0.196 0.000 0.821 284 L CB 2.060 44.232 42.059 0.189 0.000 1.279 284 L HN 0.557 nan 8.230 nan 0.000 0.412 285 Q N 2.210 122.123 119.800 0.189 0.000 2.316 285 Q HA 0.749 5.089 4.340 0.000 0.000 0.264 285 Q C -0.242 175.806 176.000 0.080 0.000 0.987 285 Q CA -0.438 55.480 55.803 0.192 0.000 0.852 285 Q CB 2.191 31.082 28.738 0.254 0.000 1.287 285 Q HN 0.740 nan 8.270 nan 0.000 0.448 286 T N -1.816 112.758 114.554 0.033 0.000 2.883 286 T HA 0.875 5.225 4.350 0.000 0.000 0.296 286 T C -0.463 174.146 174.700 -0.151 0.000 1.117 286 T CA -0.750 61.220 62.100 -0.217 0.000 1.006 286 T CB 1.805 70.609 68.868 -0.108 0.000 1.191 286 T HN 0.556 nan 8.240 nan 0.000 0.508 287 S N 0.108 115.651 115.700 -0.261 0.000 2.550 287 S HA 0.642 5.112 4.470 0.000 0.000 0.270 287 S C -1.815 172.694 174.600 -0.152 0.000 1.145 287 S CA -1.004 57.163 58.200 -0.056 0.000 0.852 287 S CB 0.747 64.087 63.200 0.232 0.000 1.119 287 S HN 0.718 nan 8.310 nan 0.000 0.465 288 Y N 0.807 121.147 120.300 0.067 0.000 2.320 288 Y HA 0.703 5.253 4.550 0.000 0.000 0.324 288 Y C 1.236 177.161 175.900 0.042 0.000 1.190 288 Y CA 0.681 58.811 58.100 0.049 0.000 1.215 288 Y CB 1.572 40.062 38.460 0.050 0.000 1.221 288 Y HN 1.111 nan 8.280 nan 0.000 0.486 289 G N 0.670 109.595 108.800 0.207 0.000 3.135 289 G HA2 0.269 4.229 3.960 0.000 0.000 0.159 289 G HA3 0.269 4.229 3.960 0.000 0.000 0.159 289 G C -1.019 173.918 174.900 0.061 0.000 1.244 289 G CA -0.725 44.439 45.100 0.106 0.000 0.965 289 G HN 0.537 nan 8.290 nan 0.000 0.599 290 E N -0.274 119.909 120.200 -0.028 0.000 2.366 290 E HA 0.200 4.550 4.350 0.000 0.000 0.266 290 E C -0.172 176.359 176.600 -0.115 0.000 1.051 290 E CA -0.362 55.927 56.400 -0.185 0.000 0.884 290 E CB 0.150 29.635 29.700 -0.359 0.000 1.006 290 E HN 0.529 nan 8.360 nan 0.000 0.417 291 H N 2.045 121.132 119.070 0.029 0.000 2.741 291 H HA -0.180 4.376 4.556 0.000 0.000 0.305 291 H C 0.233 175.581 175.328 0.033 0.000 1.169 291 H CA 0.875 56.934 56.048 0.017 0.000 1.144 291 H CB -2.135 27.635 29.762 0.013 0.000 1.397 291 H HN 0.581 nan 8.280 nan 0.000 0.409 292 S N -3.138 112.641 115.700 0.132 0.000 3.380 292 S HA -0.186 4.284 4.470 0.000 0.000 0.300 292 S C 0.793 175.574 174.600 0.302 0.000 1.255 292 S CA 0.689 58.993 58.200 0.173 0.000 0.963 292 S CB -1.313 61.922 63.200 0.058 0.000 1.106 292 S HN 0.391 nan 8.310 nan 0.000 0.629 293 V N 1.904 121.945 119.914 0.211 0.000 2.479 293 V HA 0.249 4.369 4.120 0.000 0.000 0.281 293 V C 0.378 176.550 176.094 0.130 0.000 1.031 293 V CA -0.010 62.375 62.300 0.143 0.000 1.038 293 V CB 0.977 32.856 31.823 0.094 0.000 0.981 293 V HN 0.427 nan 8.190 nan 0.000 0.478 294 L N 5.984 127.233 121.223 0.043 0.000 2.334 294 L HA 0.560 4.901 4.340 0.000 0.000 0.277 294 L C 0.329 177.122 176.870 -0.129 0.000 1.075 294 L CA 0.777 55.532 54.840 -0.141 0.000 0.804 294 L CB 1.782 43.682 42.059 -0.266 0.000 1.174 294 L HN 0.694 nan 8.230 nan 0.000 0.438 295 T N 5.732 120.183 114.554 -0.172 0.000 2.807 295 T HA 0.548 4.898 4.350 0.000 0.000 0.279 295 T C -0.228 174.310 174.700 -0.270 0.000 0.993 295 T CA -0.238 61.776 62.100 -0.144 0.000 0.970 295 T CB 0.894 69.728 68.868 -0.057 0.000 0.950 295 T HN 0.375 nan 8.240 nan 0.000 0.441 296 I N 4.149 124.639 120.570 -0.133 0.000 2.315 296 I HA 0.220 4.390 4.170 0.000 0.000 0.291 296 I C 0.276 176.403 176.117 0.017 0.000 1.006 296 I CA -0.884 60.373 61.300 -0.072 0.000 1.265 296 I CB 0.548 38.624 38.000 0.127 0.000 1.387 296 I HN 0.507 nan 8.210 nan 0.000 0.475 297 H N 5.521 124.660 119.070 0.115 0.000 2.848 297 H HA 0.150 4.706 4.556 0.000 0.000 0.317 297 H C 0.590 175.936 175.328 0.030 0.000 1.046 297 H CA -0.028 56.062 56.048 0.070 0.000 1.470 297 H CB 0.889 30.683 29.762 0.054 0.000 1.483 297 H HN 0.599 nan 8.280 nan 0.000 0.548 298 T N 1.483 116.085 114.554 0.079 0.000 3.538 298 T HA 0.020 4.370 4.350 0.000 0.000 0.204 298 T C 1.107 175.781 174.700 -0.045 0.000 0.870 298 T CA 0.179 62.215 62.100 -0.105 0.000 1.727 298 T CB 0.214 68.923 68.868 -0.264 0.000 1.685 298 T HN 0.481 nan 8.240 nan 0.000 0.454 299 S N 0.000 115.668 115.700 -0.053 0.000 2.498 299 S HA 0.000 4.470 4.470 0.000 0.000 0.327 299 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 299 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517