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 1w4c_1_X 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 HSVLTIHTSK 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 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 I N -0.668 119.785 120.570 -0.195 0.000 2.488 2 I HA 0.623 4.793 4.170 0.000 0.000 0.299 2 I C -1.072 174.840 176.117 -0.341 0.000 0.984 2 I CA -0.407 60.803 61.300 -0.150 0.000 1.250 2 I CB 1.226 39.183 38.000 -0.072 0.000 1.389 2 I HN 0.588 nan 8.210 nan 0.000 0.488 3 H N 5.791 124.810 119.070 -0.086 0.000 2.569 3 H HA 0.587 5.143 4.556 0.000 0.000 0.357 3 H C -0.828 174.231 175.328 -0.448 0.000 1.153 3 H CA -0.634 55.256 56.048 -0.264 0.000 1.193 3 H CB 2.543 32.136 29.762 -0.283 0.000 1.602 3 H HN 0.515 nan 8.280 nan 0.000 0.523 4 L N 2.498 123.475 121.223 -0.410 0.000 2.331 4 L HA 0.443 4.783 4.340 0.000 0.000 0.275 4 L C -1.055 175.486 176.870 -0.548 0.000 1.022 4 L CA -0.771 53.865 54.840 -0.340 0.000 0.812 4 L CB 0.970 42.943 42.059 -0.143 0.000 1.257 4 L HN 0.475 nan 8.230 nan 0.000 0.435 5 Y N -0.501 119.856 120.300 0.095 0.000 2.597 5 Y HA 0.471 5.021 4.550 0.000 0.000 0.340 5 Y C -0.756 175.185 175.900 0.068 0.000 1.097 5 Y CA -1.434 56.732 58.100 0.109 0.000 1.037 5 Y CB 1.799 40.361 38.460 0.170 0.000 1.305 5 Y HN 0.638 nan 8.280 nan 0.000 0.463 6 D N -0.659 119.905 120.400 0.273 0.000 2.566 6 D HA 0.595 5.235 4.640 0.000 0.000 0.254 6 D C 0.626 177.032 176.300 0.177 0.000 1.090 6 D CA -0.495 53.599 54.000 0.156 0.000 1.034 6 D CB 0.999 41.864 40.800 0.108 0.000 1.434 6 D HN 0.606 nan 8.370 nan 0.000 0.509 7 A N 0.202 123.093 122.820 0.117 0.000 1.927 7 A HA -0.273 4.047 4.320 0.000 0.000 0.220 7 A C 1.804 179.482 177.584 0.158 0.000 1.185 7 A CA 1.875 53.991 52.037 0.131 0.000 0.639 7 A CB -0.787 18.261 19.000 0.079 0.000 0.820 7 A HN 0.568 nan 8.150 nan 0.000 0.451 8 K N -0.109 120.365 120.400 0.123 0.000 2.001 8 K HA -0.113 4.207 4.320 0.000 0.000 0.208 8 K C 2.511 179.182 176.600 0.118 0.000 1.048 8 K CA 1.638 57.984 56.287 0.100 0.000 0.932 8 K CB -0.293 32.252 32.500 0.075 0.000 0.715 8 K HN 0.673 nan 8.250 nan 0.000 0.437 9 S N 0.924 116.726 115.700 0.170 0.000 2.399 9 S HA -0.177 4.293 4.470 0.000 0.000 0.231 9 S C 1.931 176.653 174.600 0.202 0.000 1.022 9 S CA 0.886 59.214 58.200 0.212 0.000 0.983 9 S CB -0.580 62.801 63.200 0.302 0.000 0.803 9 S HN 0.284 nan 8.310 nan 0.000 0.480 10 F N 3.091 123.060 119.950 0.031 0.000 2.146 10 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 10 F C 2.551 178.278 175.800 -0.122 0.000 1.096 10 F CA 0.660 58.549 58.000 -0.185 0.000 1.275 10 F CB -0.971 37.926 39.000 -0.172 0.000 1.008 10 F HN 0.275 nan 8.300 nan 0.000 0.480 11 A N 0.249 123.033 122.820 -0.061 0.000 1.933 11 A HA -0.208 4.112 4.320 0.000 0.000 0.218 11 A C 2.286 179.769 177.584 -0.167 0.000 1.175 11 A CA 1.836 53.788 52.037 -0.141 0.000 0.628 11 A CB -0.676 18.315 19.000 -0.014 0.000 0.814 11 A HN 0.448 nan 8.150 nan 0.000 0.444 12 K N -0.956 119.390 120.400 -0.090 0.000 2.057 12 K HA -0.107 4.213 4.320 0.000 0.000 0.207 12 K C 1.954 178.494 176.600 -0.100 0.000 1.049 12 K CA 1.328 57.578 56.287 -0.061 0.000 0.931 12 K CB -0.391 32.108 32.500 -0.002 0.000 0.714 12 K HN 0.415 nan 8.250 nan 0.000 0.440 13 L N 1.630 122.756 121.223 -0.163 0.000 1.989 13 L HA -0.194 4.146 4.340 0.000 0.000 0.211 13 L C 2.158 178.886 176.870 -0.237 0.000 1.071 13 L CA 1.734 56.458 54.840 -0.194 0.000 0.749 13 L CB -0.332 41.538 42.059 -0.315 0.000 0.890 13 L HN 0.035 nan 8.230 nan 0.000 0.431 14 R N -0.040 120.212 120.500 -0.414 0.000 2.105 14 R HA -0.104 4.236 4.340 0.000 0.000 0.239 14 R C 2.190 178.428 176.300 -0.104 0.000 1.135 14 R CA 1.386 57.299 56.100 -0.312 0.000 0.967 14 R CB -1.207 28.825 30.300 -0.447 0.000 0.861 14 R HN 0.599 nan 8.270 nan 0.000 0.442 15 A N 0.922 123.683 122.820 -0.100 0.000 1.898 15 A HA -0.053 4.267 4.320 0.000 0.000 0.216 15 A C 2.390 180.015 177.584 0.068 0.000 1.181 15 A CA 1.748 53.773 52.037 -0.019 0.000 0.620 15 A CB -0.550 18.423 19.000 -0.045 0.000 0.819 15 A HN 0.344 nan 8.150 nan 0.000 0.442 16 A N -0.588 122.251 122.820 0.032 0.000 1.902 16 A HA -0.210 4.110 4.320 0.000 0.000 0.217 16 A C 2.122 179.771 177.584 0.109 0.000 1.181 16 A CA 1.694 53.771 52.037 0.067 0.000 0.623 16 A CB -0.588 18.435 19.000 0.039 0.000 0.818 16 A HN 0.658 nan 8.150 nan 0.000 0.443 17 Q N -2.064 117.783 119.800 0.078 0.000 2.084 17 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 17 Q C 2.015 178.099 176.000 0.140 0.000 0.978 17 Q CA 1.761 57.613 55.803 0.082 0.000 0.844 17 Q CB -0.383 28.366 28.738 0.017 0.000 0.898 17 Q HN 0.822 nan 8.270 nan 0.000 0.426 18 Y N 0.934 121.276 120.300 0.070 0.000 2.181 18 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 18 Y C 2.221 178.262 175.900 0.235 0.000 1.146 18 Y CA 1.417 59.625 58.100 0.181 0.000 1.164 18 Y CB -0.269 38.263 38.460 0.120 0.000 0.982 18 Y HN 0.098 nan 8.280 nan 0.000 0.515 19 A N 0.247 123.257 122.820 0.318 0.000 1.930 19 A HA -0.058 4.262 4.320 0.000 0.000 0.217 19 A C 2.373 180.032 177.584 0.126 0.000 1.175 19 A CA 1.458 53.626 52.037 0.219 0.000 0.627 19 A CB -1.408 17.696 19.000 0.175 0.000 0.815 19 A HN 0.570 nan 8.150 nan 0.000 0.443 20 A N -1.707 121.195 122.820 0.136 0.000 2.024 20 A HA -0.041 4.279 4.320 0.000 0.000 0.220 20 A C 1.904 179.513 177.584 0.040 0.000 1.164 20 A CA 1.741 53.860 52.037 0.135 0.000 0.643 20 A CB -0.511 18.587 19.000 0.164 0.000 0.806 20 A HN 0.739 nan 8.150 nan 0.000 0.451 21 F N -1.667 118.181 119.950 -0.169 0.000 2.419 21 F HA 0.158 4.685 4.527 -0.000 0.000 0.283 21 F C 2.323 177.911 175.800 -0.354 0.000 1.044 21 F CA 0.983 58.794 58.000 -0.316 0.000 1.376 21 F CB 0.014 38.711 39.000 -0.504 0.000 1.131 21 F HN 0.268 nan 8.300 nan 0.000 0.585 22 H N -0.887 118.040 119.070 -0.238 0.000 2.415 22 H HA 0.045 4.601 4.556 0.000 0.000 0.297 22 H C 1.977 177.206 175.328 -0.165 0.000 1.048 22 H CA 2.035 57.918 56.048 -0.275 0.000 1.365 22 H CB -0.336 29.234 29.762 -0.321 0.000 1.421 22 H HN 0.374 nan 8.280 nan 0.000 0.533 23 T N -2.477 112.101 114.554 0.041 0.000 2.964 23 T HA 0.051 4.401 4.350 0.000 0.000 0.249 23 T C 0.559 175.265 174.700 0.011 0.000 1.000 23 T CA -0.366 61.757 62.100 0.039 0.000 0.992 23 T CB 0.243 69.166 68.868 0.092 0.000 1.087 23 T HN -0.118 nan 8.240 nan 0.000 0.489 24 D N 2.660 123.067 120.400 0.012 0.000 2.390 24 D HA 0.475 5.115 4.640 0.000 0.000 0.236 24 D C 0.276 176.577 176.300 0.001 0.000 1.189 24 D CA 0.318 54.334 54.000 0.026 0.000 0.887 24 D CB 0.558 41.399 40.800 0.068 0.000 1.198 24 D HN 0.582 nan 8.370 nan 0.000 0.444 25 A N 2.419 125.252 122.820 0.021 0.000 2.450 25 A HA 0.371 4.691 4.320 0.000 0.000 0.255 25 A C -2.157 175.441 177.584 0.024 0.000 1.096 25 A CA -1.140 50.907 52.037 0.016 0.000 0.778 25 A CB -0.062 18.955 19.000 0.028 0.000 1.031 25 A HN 0.312 nan 8.150 nan 0.000 0.494 26 P HA 0.159 nan 4.420 nan 0.000 0.258 26 P C 1.101 178.432 177.300 0.051 0.000 1.172 26 P CA 2.121 65.224 63.100 0.005 0.000 0.762 26 P CB 0.472 32.170 31.700 -0.003 0.000 0.764 27 G N 2.844 111.693 108.800 0.082 0.000 2.179 27 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 27 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 27 G C 1.306 176.336 174.900 0.217 0.000 0.977 27 G CA 0.585 45.770 45.100 0.143 0.000 0.641 27 G HN 0.558 nan 8.290 nan 0.000 0.533 28 S N -1.205 114.602 115.700 0.178 0.000 2.402 28 S HA -0.090 4.380 4.470 0.000 0.000 0.229 28 S C 1.855 176.596 174.600 0.234 0.000 1.021 28 S CA 1.402 59.704 58.200 0.170 0.000 0.974 28 S CB -0.439 62.826 63.200 0.110 0.000 0.800 28 S HN 0.760 nan 8.310 nan 0.000 0.484 29 W N 1.731 123.078 121.300 0.080 0.000 2.381 29 W HA -0.097 4.563 4.660 0.000 0.000 0.301 29 W C 1.873 178.464 176.519 0.119 0.000 1.205 29 W CA 0.909 58.298 57.345 0.073 0.000 1.285 29 W CB -0.780 28.710 29.460 0.050 0.000 1.133 29 W HN 0.373 nan 8.180 nan 0.000 0.521 30 F N 2.360 122.506 119.950 0.327 0.000 2.069 30 F HA -0.275 4.252 4.527 0.000 0.000 0.298 30 F C 2.083 177.940 175.800 0.096 0.000 1.113 30 F CA 2.615 60.730 58.000 0.192 0.000 1.214 30 F CB -0.822 38.250 39.000 0.121 0.000 0.978 30 F HN -0.264 nan 8.300 nan 0.000 0.474 31 D N -1.011 119.465 120.400 0.127 0.000 2.149 31 D HA -0.241 4.399 4.640 0.000 0.000 0.198 31 D C 2.323 178.557 176.300 -0.110 0.000 0.990 31 D CA 1.623 55.610 54.000 -0.022 0.000 0.839 31 D CB -0.742 40.109 40.800 0.085 0.000 0.948 31 D HN 0.483 nan 8.370 nan 0.000 0.460 32 H N 0.482 119.464 119.070 -0.146 0.000 2.357 32 H HA -0.089 4.467 4.556 0.000 0.000 0.301 32 H C 1.857 177.018 175.328 -0.279 0.000 1.082 32 H CA 2.219 58.137 56.048 -0.217 0.000 1.342 32 H CB 0.165 29.759 29.762 -0.281 0.000 1.389 32 H HN 0.222 nan 8.280 nan 0.000 0.511 33 T N -2.023 112.381 114.554 -0.251 0.000 2.951 33 T HA -0.042 4.308 4.350 0.000 0.000 0.268 33 T C 2.339 176.787 174.700 -0.419 0.000 1.073 33 T CA 1.123 63.020 62.100 -0.339 0.000 1.134 33 T CB -0.440 68.272 68.868 -0.259 0.000 0.884 33 T HN 0.123 nan 8.240 nan 0.000 0.479 34 S N 1.397 116.808 115.700 -0.482 0.000 2.368 34 S HA 0.051 4.521 4.470 0.000 0.000 0.225 34 S C 2.401 176.811 174.600 -0.316 0.000 1.030 34 S CA 1.196 59.125 58.200 -0.452 0.000 0.999 34 S CB -1.108 61.791 63.200 -0.503 0.000 0.844 34 S HN 0.780 nan 8.310 nan 0.000 0.459 35 G N 1.270 109.878 108.800 -0.319 0.000 2.446 35 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 35 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 35 G C 1.480 176.210 174.900 -0.282 0.000 1.168 35 G CA 1.135 46.069 45.100 -0.278 0.000 0.771 35 G HN 0.420 nan 8.290 nan 0.000 0.551 36 V N 1.007 120.698 119.914 -0.371 0.000 2.287 36 V HA -0.164 3.956 4.120 0.000 0.000 0.248 36 V C 2.946 178.919 176.094 -0.202 0.000 1.053 36 V CA 1.653 63.777 62.300 -0.293 0.000 1.027 36 V CB -0.518 31.111 31.823 -0.323 0.000 0.646 36 V HN 0.345 nan 8.190 nan 0.000 0.447 37 L N -0.278 120.816 121.223 -0.216 0.000 2.079 37 L HA -0.214 4.126 4.340 0.000 0.000 0.210 37 L C 2.561 179.368 176.870 -0.106 0.000 1.081 37 L CA 1.709 56.462 54.840 -0.145 0.000 0.752 37 L CB -0.655 41.311 42.059 -0.156 0.000 0.896 37 L HN 0.412 nan 8.230 nan 0.000 0.433 38 E N -0.369 119.754 120.200 -0.128 0.000 2.268 38 E HA -0.175 4.175 4.350 0.000 0.000 0.195 38 E C 2.148 178.701 176.600 -0.077 0.000 0.995 38 E CA 1.309 57.652 56.400 -0.095 0.000 0.836 38 E CB -0.073 29.564 29.700 -0.105 0.000 0.763 38 E HN 0.526 nan 8.360 nan 0.000 0.491 39 S N 0.253 115.899 115.700 -0.090 0.000 2.561 39 S HA 0.011 4.481 4.470 0.000 0.000 0.225 39 S C 0.947 175.519 174.600 -0.046 0.000 0.977 39 S CA -0.285 57.873 58.200 -0.070 0.000 0.926 39 S CB -0.083 63.065 63.200 -0.086 0.000 0.769 39 S HN -0.091 nan 8.310 nan 0.000 0.533 40 V N 2.885 122.775 119.914 -0.041 0.000 2.715 40 V HA 0.101 4.221 4.120 0.000 0.000 0.299 40 V C 1.336 177.426 176.094 -0.006 0.000 1.054 40 V CA -0.117 62.172 62.300 -0.017 0.000 1.077 40 V CB 0.626 32.443 31.823 -0.009 0.000 0.972 40 V HN 0.475 nan 8.190 nan 0.000 0.484 41 E N 1.542 121.746 120.200 0.008 0.000 2.448 41 E HA -0.136 4.214 4.350 0.000 0.000 0.203 41 E C -0.365 176.247 176.600 0.020 0.000 1.046 41 E CA 0.797 57.207 56.400 0.016 0.000 0.871 41 E CB -0.221 29.499 29.700 0.033 0.000 0.790 41 E HN 0.937 nan 8.360 nan 0.000 0.545 42 D N -2.385 118.026 120.400 0.018 0.000 10.405 42 D HA -0.094 4.546 4.640 0.000 0.000 0.309 42 D C 0.628 176.949 176.300 0.036 0.000 2.986 42 D CA 0.993 55.005 54.000 0.019 0.000 2.704 42 D CB -0.672 40.136 40.800 0.014 0.000 1.147 42 D HN 0.223 nan 8.370 nan 0.000 0.881 43 G N 1.036 109.854 108.800 0.031 0.000 2.234 43 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 43 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 43 G C 0.525 175.456 174.900 0.051 0.000 0.987 43 G CA 0.626 45.757 45.100 0.051 0.000 0.625 43 G HN 0.809 nan 8.290 nan 0.000 0.532 44 T N 3.569 118.140 114.554 0.028 0.000 2.761 44 T HA 0.495 4.845 4.350 0.000 0.000 0.296 44 T C -2.194 172.429 174.700 -0.129 0.000 0.934 44 T CA -0.614 61.474 62.100 -0.020 0.000 1.091 44 T CB 1.719 70.606 68.868 0.031 0.000 0.896 44 T HN 0.091 nan 8.240 nan 0.000 0.515 45 P HA 0.081 nan 4.420 nan 0.000 0.267 45 P C 0.708 177.952 177.300 -0.094 0.000 1.205 45 P CA -0.152 62.790 63.100 -0.262 0.000 0.765 45 P CB 0.555 31.984 31.700 -0.451 0.000 0.828 46 V N 1.756 121.670 119.914 0.001 0.000 3.473 46 V HA 0.367 4.487 4.120 0.000 0.000 0.253 46 V C 0.227 176.418 176.094 0.163 0.000 1.340 46 V CA 0.452 62.829 62.300 0.128 0.000 1.103 46 V CB 0.072 32.019 31.823 0.205 0.000 0.881 46 V HN 0.319 nan 8.190 nan 0.000 0.451 47 L N 1.394 122.626 121.223 0.016 0.000 2.455 47 L HA 0.890 5.230 4.340 0.000 0.000 0.264 47 L C -1.169 175.649 176.870 -0.087 0.000 0.968 47 L CA -0.284 54.447 54.840 -0.181 0.000 0.827 47 L CB 2.078 43.905 42.059 -0.387 0.000 1.317 47 L HN 0.312 nan 8.230 nan 0.000 0.407 48 A N 5.756 128.482 122.820 -0.158 0.000 2.343 48 A HA 0.756 5.076 4.320 0.000 0.000 0.308 48 A C -1.505 176.031 177.584 -0.079 0.000 1.092 48 A CA -0.443 51.542 52.037 -0.087 0.000 0.751 48 A CB 1.661 20.586 19.000 -0.125 0.000 1.203 48 A HN 0.703 nan 8.150 nan 0.000 0.452 49 I N 1.702 122.270 120.570 -0.004 0.000 2.769 49 I HA 0.695 4.865 4.170 0.000 0.000 0.298 49 I C 0.441 176.592 176.117 0.056 0.000 1.128 49 I CA -0.714 60.580 61.300 -0.010 0.000 1.031 49 I CB 2.078 40.044 38.000 -0.057 0.000 1.235 49 I HN 0.760 nan 8.210 nan 0.000 0.423 50 G N 5.674 114.520 108.800 0.078 0.000 2.432 50 G HA2 0.491 4.451 3.960 0.000 0.000 0.257 50 G HA3 0.491 4.451 3.960 0.000 0.000 0.257 50 G C -0.304 174.734 174.900 0.230 0.000 1.238 50 G CA -0.322 44.865 45.100 0.144 0.000 0.838 50 G HN 0.628 nan 8.290 nan 0.000 0.547 51 V N 0.536 120.604 119.914 0.255 0.000 3.234 51 V HA 0.492 4.612 4.120 0.000 0.000 0.317 51 V C 1.476 177.776 176.094 0.343 0.000 1.081 51 V CA -0.377 62.133 62.300 0.349 0.000 1.037 51 V CB 1.507 33.514 31.823 0.307 0.000 1.148 51 V HN 0.870 nan 8.190 nan 0.000 0.453 52 E N 1.149 121.581 120.200 0.386 0.000 2.136 52 E HA -0.294 4.056 4.350 0.000 0.000 0.208 52 E C 2.052 178.657 176.600 0.009 0.000 1.035 52 E CA 2.659 59.100 56.400 0.069 0.000 0.838 52 E CB -0.180 29.581 29.700 0.101 0.000 0.748 52 E HN 1.042 nan 8.360 nan 0.000 0.459 53 S N -1.769 113.957 115.700 0.043 0.000 2.447 53 S HA 0.002 4.472 4.470 0.000 0.000 0.233 53 S C 1.626 176.224 174.600 -0.004 0.000 1.006 53 S CA 1.092 59.288 58.200 -0.006 0.000 0.957 53 S CB 0.367 63.540 63.200 -0.045 0.000 0.773 53 S HN 0.595 nan 8.310 nan 0.000 0.507 54 G N 0.337 109.158 108.800 0.036 0.000 2.255 54 G HA2 -0.147 3.813 3.960 0.000 0.000 0.196 54 G HA3 -0.147 3.813 3.960 0.000 0.000 0.196 54 G C -0.265 174.665 174.900 0.049 0.000 0.998 54 G CA -0.003 45.126 45.100 0.047 0.000 0.656 54 G HN 0.503 nan 8.290 nan 0.000 0.490 55 D N 0.856 121.268 120.400 0.020 0.000 2.384 55 D HA 0.650 5.290 4.640 0.000 0.000 0.244 55 D C 0.666 177.052 176.300 0.143 0.000 1.251 55 D CA 1.057 55.072 54.000 0.026 0.000 0.961 55 D CB 1.218 41.921 40.800 -0.162 0.000 1.116 55 D HN 0.865 nan 8.370 nan 0.000 0.484 56 A N 0.264 123.201 122.820 0.195 0.000 2.414 56 A HA 0.665 4.985 4.320 0.000 0.000 0.306 56 A C -0.333 177.347 177.584 0.159 0.000 1.054 56 A CA -0.765 51.370 52.037 0.163 0.000 0.724 56 A CB 0.870 19.920 19.000 0.083 0.000 1.267 56 A HN 0.505 nan 8.150 nan 0.000 0.418 57 I N -0.552 120.045 120.570 0.044 0.000 2.707 57 I HA 0.879 5.049 4.170 0.000 0.000 0.309 57 I C -0.869 175.105 176.117 -0.237 0.000 1.001 57 I CA -1.081 60.116 61.300 -0.172 0.000 1.129 57 I CB 1.812 39.650 38.000 -0.270 0.000 1.308 57 I HN 0.256 nan 8.210 nan 0.000 0.466 58 V N 3.470 123.125 119.914 -0.431 0.000 2.680 58 V HA 0.554 4.674 4.120 0.000 0.000 0.309 58 V C -0.750 174.985 176.094 -0.598 0.000 1.052 58 V CA -0.389 61.697 62.300 -0.356 0.000 0.908 58 V CB 1.724 33.395 31.823 -0.252 0.000 1.001 58 V HN 0.588 nan 8.190 nan 0.000 0.431 59 F N 1.423 121.284 119.950 -0.148 0.000 2.593 59 F HA 0.638 5.165 4.527 0.000 0.000 0.320 59 F C 0.138 175.878 175.800 -0.100 0.000 1.060 59 F CA -0.931 56.998 58.000 -0.119 0.000 0.940 59 F CB 1.638 40.570 39.000 -0.112 0.000 1.268 59 F HN 0.692 nan 8.300 nan 0.000 0.475 60 D N -0.423 120.049 120.400 0.120 0.000 2.529 60 D HA 0.222 4.862 4.640 0.000 0.000 0.273 60 D C 0.682 177.034 176.300 0.085 0.000 1.197 60 D CA -0.778 53.255 54.000 0.055 0.000 1.070 60 D CB 0.487 41.299 40.800 0.020 0.000 1.134 60 D HN 0.615 nan 8.370 nan 0.000 0.590 61 K N -0.682 119.750 120.400 0.054 0.000 2.442 61 K HA -0.130 4.190 4.320 0.000 0.000 0.198 61 K C 0.177 176.794 176.600 0.028 0.000 1.044 61 K CA 1.149 57.464 56.287 0.046 0.000 0.948 61 K CB -0.605 31.903 32.500 0.013 0.000 0.762 61 K HN 0.359 nan 8.250 nan 0.000 0.472 62 N N 0.473 119.193 118.700 0.032 0.000 2.251 62 N HA 0.223 4.963 4.740 0.000 0.000 0.217 62 N C -0.501 175.030 175.510 0.034 0.000 1.124 62 N CA 0.316 53.378 53.050 0.019 0.000 0.843 62 N CB 1.024 39.520 38.487 0.016 0.000 1.024 62 N HN 0.342 nan 8.380 nan 0.000 0.501 63 A N 0.679 123.534 122.820 0.059 0.000 2.860 63 A HA -0.273 4.047 4.320 0.000 0.000 0.267 63 A C 0.296 178.014 177.584 0.223 0.000 1.421 63 A CA 0.774 52.853 52.037 0.069 0.000 0.831 63 A CB -1.974 16.996 19.000 -0.049 0.000 1.041 63 A HN 0.554 nan 8.150 nan 0.000 0.623 64 Q N -0.500 119.418 119.800 0.197 0.000 2.271 64 Q HA 0.508 4.848 4.340 0.000 0.000 0.258 64 Q C 0.279 176.325 176.000 0.076 0.000 0.936 64 Q CA -0.831 55.050 55.803 0.129 0.000 0.909 64 Q CB 0.772 29.538 28.738 0.047 0.000 1.253 64 Q HN 0.578 nan 8.270 nan 0.000 0.440 65 R N 4.084 124.544 120.500 -0.067 0.000 2.491 65 R HA 0.212 4.552 4.340 0.000 0.000 0.283 65 R C -0.606 175.528 176.300 -0.277 0.000 1.072 65 R CA -0.044 55.810 56.100 -0.410 0.000 1.048 65 R CB 0.422 30.440 30.300 -0.470 0.000 0.983 65 R HN 0.617 nan 8.270 nan 0.000 0.450 66 I N 5.741 126.117 120.570 -0.322 0.000 2.312 66 I HA 0.003 4.173 4.170 0.000 0.000 0.291 66 I C 1.097 177.094 176.117 -0.199 0.000 1.031 66 I CA -0.200 60.980 61.300 -0.200 0.000 1.293 66 I CB 1.716 39.602 38.000 -0.189 0.000 1.403 66 I HN 0.594 nan 8.210 nan 0.000 0.484 67 V N 6.976 126.808 119.914 -0.136 0.000 2.599 67 V HA 0.263 4.383 4.120 0.000 0.000 0.245 67 V C 0.831 176.888 176.094 -0.062 0.000 1.046 67 V CA 1.182 63.405 62.300 -0.128 0.000 1.065 67 V CB 0.489 32.251 31.823 -0.102 0.000 0.703 67 V HN 0.762 nan 8.190 nan 0.000 0.464 68 A N -0.869 121.947 122.820 -0.008 0.000 2.398 68 A HA 0.721 5.041 4.320 0.000 0.000 0.301 68 A C -1.735 175.925 177.584 0.126 0.000 1.041 68 A CA -0.425 51.635 52.037 0.038 0.000 0.711 68 A CB 1.315 20.324 19.000 0.015 0.000 1.240 68 A HN 0.554 nan 8.150 nan 0.000 0.420 69 Y N 1.883 122.162 120.300 -0.034 0.000 2.287 69 Y HA 0.373 4.923 4.550 0.000 0.000 0.321 69 Y C -0.425 175.466 175.900 -0.016 0.000 1.173 69 Y CA -0.428 57.656 58.100 -0.027 0.000 1.124 69 Y CB 1.287 39.727 38.460 -0.034 0.000 1.201 69 Y HN 0.711 nan 8.280 nan 0.000 0.421 70 K N 4.150 124.374 120.400 -0.293 0.000 2.382 70 K HA 0.018 4.338 4.320 0.000 0.000 0.275 70 K C 0.056 176.516 176.600 -0.234 0.000 1.009 70 K CA -0.142 56.017 56.287 -0.213 0.000 0.970 70 K CB 0.631 33.011 32.500 -0.200 0.000 0.934 70 K HN 0.752 nan 8.250 nan 0.000 0.479 71 E N 2.582 122.743 120.200 -0.064 0.000 2.696 71 E HA -0.195 4.155 4.350 0.000 0.000 0.270 71 E C -0.784 175.796 176.600 -0.033 0.000 0.958 71 E CA 0.924 57.324 56.400 -0.000 0.000 0.964 71 E CB 0.473 30.179 29.700 0.009 0.000 0.948 71 E HN 0.417 nan 8.360 nan 0.000 0.472 72 K N 2.393 122.826 120.400 0.054 0.000 2.587 72 K HA 0.243 4.563 4.320 0.000 0.000 0.256 72 K C -1.731 174.923 176.600 0.091 0.000 0.974 72 K CA -0.526 55.795 56.287 0.057 0.000 0.855 72 K CB 1.490 34.039 32.500 0.081 0.000 1.292 72 K HN 0.440 nan 8.250 nan 0.000 0.444 73 S N 1.424 117.160 115.700 0.059 0.000 2.681 73 S HA 0.700 5.170 4.470 0.000 0.000 0.299 73 S C -1.116 173.518 174.600 0.056 0.000 1.113 73 S CA -0.710 57.525 58.200 0.060 0.000 1.013 73 S CB 1.859 65.085 63.200 0.044 0.000 1.076 73 S HN 0.351 nan 8.310 nan 0.000 0.534 74 V N 1.850 121.798 119.914 0.057 0.000 2.711 74 V HA 0.419 4.539 4.120 0.000 0.000 0.304 74 V C -0.504 175.615 176.094 0.042 0.000 1.097 74 V CA -0.794 61.536 62.300 0.050 0.000 0.906 74 V CB 1.915 33.774 31.823 0.060 0.000 1.015 74 V HN 0.784 nan 8.190 nan 0.000 0.427 75 K N 3.015 123.433 120.400 0.031 0.000 2.159 75 K HA 0.853 5.173 4.320 0.000 0.000 0.266 75 K C -0.016 176.596 176.600 0.019 0.000 0.975 75 K CA -0.142 56.159 56.287 0.023 0.000 0.865 75 K CB 1.781 34.291 32.500 0.016 0.000 1.087 75 K HN 0.885 nan 8.250 nan 0.000 0.446 76 A N 2.431 125.259 122.820 0.012 0.000 2.452 76 A HA 0.232 4.552 4.320 0.000 0.000 0.285 76 A C 0.767 178.347 177.584 -0.005 0.000 1.209 76 A CA -0.287 51.753 52.037 0.006 0.000 0.940 76 A CB 0.424 19.425 19.000 0.002 0.000 1.440 76 A HN 0.952 nan 8.150 nan 0.000 0.480 77 E N -0.812 119.381 120.200 -0.012 0.000 2.152 77 E HA -0.188 4.162 4.350 0.000 0.000 0.192 77 E C 0.686 177.266 176.600 -0.033 0.000 0.983 77 E CA 1.266 57.655 56.400 -0.018 0.000 0.818 77 E CB -0.256 29.435 29.700 -0.016 0.000 0.758 77 E HN 0.568 nan 8.360 nan 0.000 0.467 78 D N 0.550 120.919 120.400 -0.052 0.000 2.315 78 D HA -0.135 4.505 4.640 0.000 0.000 0.211 78 D C 1.512 177.786 176.300 -0.043 0.000 0.977 78 D CA 1.872 55.830 54.000 -0.070 0.000 0.894 78 D CB -0.192 40.553 40.800 -0.092 0.000 0.910 78 D HN 0.474 nan 8.370 nan 0.000 0.490 79 G N -0.705 108.079 108.800 -0.026 0.000 2.268 79 G HA2 -0.294 3.666 3.960 0.000 0.000 0.240 79 G HA3 -0.294 3.666 3.960 0.000 0.000 0.240 79 G C 0.493 175.388 174.900 -0.009 0.000 1.010 79 G CA 0.760 45.851 45.100 -0.015 0.000 0.618 79 G HN 0.737 nan 8.290 nan 0.000 0.516 80 S N -0.183 115.508 115.700 -0.014 0.000 2.600 80 S HA 0.688 5.158 4.470 0.000 0.000 0.265 80 S C 0.290 174.895 174.600 0.008 0.000 1.325 80 S CA 0.224 58.421 58.200 -0.005 0.000 1.002 80 S CB 2.028 65.220 63.200 -0.013 0.000 0.921 80 S HN 1.973 nan 8.310 nan 0.000 0.554 81 V N -1.095 118.831 119.914 0.020 0.000 2.789 81 V HA 0.887 5.007 4.120 0.000 0.000 0.311 81 V C -0.332 175.794 176.094 0.053 0.000 1.073 81 V CA -0.554 61.766 62.300 0.034 0.000 0.921 81 V CB 1.504 33.346 31.823 0.031 0.000 1.009 81 V HN 1.245 nan 8.190 nan 0.000 0.426 82 S N 2.948 118.691 115.700 0.072 0.000 2.501 82 S HA 0.926 5.396 4.470 0.000 0.000 0.301 82 S C -0.632 174.025 174.600 0.095 0.000 1.096 82 S CA -0.679 57.585 58.200 0.107 0.000 1.063 82 S CB 1.611 64.900 63.200 0.147 0.000 1.042 82 S HN 1.342 nan 8.310 nan 0.000 0.494 83 V N 1.946 121.920 119.914 0.100 0.000 2.735 83 V HA 0.715 4.835 4.120 0.000 0.000 0.310 83 V C -0.808 175.337 176.094 0.085 0.000 1.061 83 V CA -0.726 61.627 62.300 0.088 0.000 0.913 83 V CB 1.885 33.752 31.823 0.073 0.000 1.005 83 V HN 0.874 nan 8.190 nan 0.000 0.428 84 V N 3.466 123.444 119.914 0.108 0.000 2.623 84 V HA 0.607 4.727 4.120 0.000 0.000 0.304 84 V C -0.688 175.524 176.094 0.196 0.000 1.054 84 V CA -0.414 61.944 62.300 0.097 0.000 0.882 84 V CB 1.727 33.570 31.823 0.033 0.000 1.002 84 V HN 0.954 nan 8.190 nan 0.000 0.424 85 Q N 3.232 123.118 119.800 0.144 0.000 2.263 85 Q HA 0.655 4.995 4.340 0.000 0.000 0.262 85 Q C -2.212 173.862 176.000 0.123 0.000 0.984 85 Q CA -0.361 55.548 55.803 0.176 0.000 0.813 85 Q CB 2.648 31.448 28.738 0.103 0.000 1.299 85 Q HN 0.594 nan 8.270 nan 0.000 0.428 86 V N 3.325 123.330 119.914 0.153 0.000 2.459 86 V HA 0.532 4.652 4.120 0.000 0.000 0.295 86 V C -0.610 175.528 176.094 0.073 0.000 1.029 86 V CA -0.552 61.793 62.300 0.075 0.000 0.874 86 V CB 1.692 33.527 31.823 0.020 0.000 0.985 86 V HN 0.777 nan 8.190 nan 0.000 0.438 87 E N 4.018 124.256 120.200 0.064 0.000 2.260 87 E HA 0.386 4.736 4.350 0.000 0.000 0.266 87 E C -0.052 176.592 176.600 0.074 0.000 0.887 87 E CA -0.549 55.887 56.400 0.060 0.000 0.777 87 E CB 0.973 30.710 29.700 0.063 0.000 1.205 87 E HN 0.737 nan 8.360 nan 0.000 0.414 88 N N 3.407 122.131 118.700 0.040 0.000 2.754 88 N HA -0.231 4.509 4.740 0.000 0.000 0.248 88 N C 0.479 175.979 175.510 -0.017 0.000 1.093 88 N CA 2.013 55.090 53.050 0.044 0.000 0.699 88 N CB -1.126 37.424 38.487 0.106 0.000 1.016 88 N HN 0.950 nan 8.380 nan 0.000 0.552 89 G N -2.840 105.871 108.800 -0.149 0.000 2.176 89 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 89 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 89 G C 0.037 174.502 174.900 -0.724 0.000 0.979 89 G CA 0.376 45.211 45.100 -0.442 0.000 0.641 89 G HN 0.437 nan 8.290 nan 0.000 0.530 90 F N -0.227 119.694 119.950 -0.048 0.000 2.576 90 F HA 0.679 5.206 4.527 -0.000 0.000 0.313 90 F C 0.544 176.323 175.800 -0.035 0.000 1.078 90 F CA -1.101 56.872 58.000 -0.044 0.000 0.921 90 F CB 1.765 40.752 39.000 -0.022 0.000 1.232 90 F HN 0.071 nan 8.300 nan 0.000 0.459 91 M N 2.920 122.612 119.600 0.153 0.000 2.246 91 M HA 0.099 4.579 4.480 0.000 0.000 0.350 91 M C 0.250 176.603 176.300 0.089 0.000 1.406 91 M CA 0.231 55.576 55.300 0.075 0.000 1.089 91 M CB 0.799 33.420 32.600 0.035 0.000 1.782 91 M HN 0.690 nan 8.290 nan 0.000 0.457 92 K N 2.682 123.126 120.400 0.073 0.000 2.276 92 K HA 0.222 4.542 4.320 0.000 0.000 0.198 92 K C -0.323 176.310 176.600 0.054 0.000 1.052 92 K CA 1.013 57.338 56.287 0.064 0.000 0.984 92 K CB 0.684 33.222 32.500 0.062 0.000 0.836 92 K HN 0.725 nan 8.250 nan 0.000 0.490 93 Q N -1.232 118.601 119.800 0.055 0.000 2.345 93 Q HA 0.575 4.915 4.340 0.000 0.000 0.275 93 Q C -0.701 175.324 176.000 0.043 0.000 1.063 93 Q CA -0.598 55.237 55.803 0.054 0.000 0.819 93 Q CB 2.524 31.298 28.738 0.060 0.000 1.356 93 Q HN 0.249 nan 8.270 nan 0.000 0.418 94 G N 1.200 110.031 108.800 0.051 0.000 2.315 94 G HA2 0.027 3.987 3.960 0.000 0.000 0.296 94 G HA3 0.027 3.987 3.960 0.000 0.000 0.296 94 G C -1.723 173.219 174.900 0.070 0.000 1.289 94 G CA -0.661 44.451 45.100 0.020 0.000 0.996 94 G HN 0.830 nan 8.290 nan 0.000 0.487 95 H N -0.699 118.392 119.070 0.034 0.000 2.985 95 H HA 0.721 5.277 4.556 0.000 0.000 0.360 95 H C -0.355 174.986 175.328 0.022 0.000 1.221 95 H CA -0.923 55.145 56.048 0.034 0.000 1.121 95 H CB 1.204 30.991 29.762 0.041 0.000 1.854 95 H HN 0.701 nan 8.280 nan 0.000 0.551 96 R N 0.202 120.798 120.500 0.160 0.000 2.582 96 R HA 0.452 4.792 4.340 0.000 0.000 0.271 96 R C 0.363 176.747 176.300 0.139 0.000 1.078 96 R CA 0.637 56.779 56.100 0.071 0.000 1.127 96 R CB 0.709 31.048 30.300 0.066 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.158 109.941 108.800 -0.029 0.000 2.466 97 G HA2 -0.209 3.751 3.960 0.000 0.000 0.316 97 G HA3 -0.209 3.751 3.960 0.000 0.000 0.316 97 G C -1.418 173.391 174.900 -0.152 0.000 1.270 97 G CA -0.870 44.185 45.100 -0.074 0.000 0.982 97 G HN 0.579 nan 8.290 nan 0.000 0.506 98 W N 0.309 121.678 121.300 0.116 0.000 2.251 98 W HA 0.517 5.177 4.660 -0.000 0.000 0.327 98 W C 1.551 178.128 176.519 0.096 0.000 1.361 98 W CA -0.367 57.029 57.345 0.085 0.000 1.234 98 W CB 0.440 29.957 29.460 0.095 0.000 1.212 98 W HN 0.403 nan 8.180 nan 0.000 0.557 99 L N 3.881 125.241 121.223 0.228 0.000 2.628 99 L HA 0.214 4.554 4.340 0.000 0.000 0.229 99 L C 0.094 177.053 176.870 0.149 0.000 1.137 99 L CA 0.021 54.910 54.840 0.082 0.000 0.909 99 L CB -0.444 41.578 42.059 -0.062 0.000 1.137 99 L HN 0.163 nan 8.230 nan 0.000 0.470 100 V N -0.820 119.226 119.914 0.220 0.000 2.876 100 V HA 0.225 4.345 4.120 0.000 0.000 0.312 100 V C -0.998 175.171 176.094 0.125 0.000 1.085 100 V CA -0.843 61.540 62.300 0.139 0.000 0.945 100 V CB 2.907 34.787 31.823 0.095 0.000 1.017 100 V HN -0.051 nan 8.190 nan 0.000 0.428 101 D N 2.722 123.167 120.400 0.075 0.000 2.339 101 D HA 0.325 4.965 4.640 0.000 0.000 0.256 101 D C 0.566 176.859 176.300 -0.012 0.000 1.214 101 D CA 0.293 54.327 54.000 0.056 0.000 0.877 101 D CB 0.981 41.816 40.800 0.057 0.000 1.111 101 D HN 0.403 nan 8.370 nan 0.000 0.478 102 L N 2.381 123.579 121.223 -0.041 0.000 2.445 102 L HA 0.064 4.404 4.340 0.000 0.000 0.207 102 L C 2.345 179.179 176.870 -0.059 0.000 1.053 102 L CA 0.501 55.274 54.840 -0.111 0.000 0.841 102 L CB -0.386 41.523 42.059 -0.251 0.000 1.074 102 L HN 0.487 nan 8.230 nan 0.000 0.479 103 T N -2.362 112.205 114.554 0.023 0.000 3.055 103 T HA 0.249 4.599 4.350 0.000 0.000 0.265 103 T C 1.325 176.027 174.700 0.002 0.000 1.111 103 T CA 0.502 62.638 62.100 0.060 0.000 1.118 103 T CB -0.122 68.888 68.868 0.236 0.000 0.909 103 T HN 0.464 nan 8.240 nan 0.000 0.501 104 G N 2.852 111.667 108.800 0.025 0.000 2.547 104 G HA2 -0.348 3.612 3.960 0.000 0.000 0.271 104 G HA3 -0.348 3.612 3.960 0.000 0.000 0.271 104 G C 0.432 175.388 174.900 0.094 0.000 1.209 104 G CA 0.332 45.452 45.100 0.034 0.000 0.959 104 G HN 0.833 nan 8.290 nan 0.000 0.563 105 E N -0.221 120.030 120.200 0.085 0.000 2.444 105 E HA 0.411 4.761 4.350 0.000 0.000 0.191 105 E C 0.977 177.575 176.600 -0.003 0.000 1.041 105 E CA -0.361 56.104 56.400 0.108 0.000 0.883 105 E CB 0.279 30.074 29.700 0.159 0.000 1.024 105 E HN 0.429 nan 8.360 nan 0.000 0.470 106 L N 3.098 124.345 121.223 0.040 0.000 2.328 106 L HA 0.247 4.587 4.340 0.000 0.000 0.280 106 L C -0.393 176.575 176.870 0.163 0.000 1.111 106 L CA -0.708 54.183 54.840 0.085 0.000 0.909 106 L CB 0.730 42.846 42.059 0.095 0.000 1.277 106 L HN 0.136 nan 8.230 nan 0.000 0.433 107 V N 0.336 120.295 119.914 0.075 0.000 3.019 107 V HA 0.883 5.003 4.120 0.000 0.000 0.317 107 V C 0.749 176.881 176.094 0.062 0.000 1.094 107 V CA 0.008 62.365 62.300 0.096 0.000 1.000 107 V CB 1.438 33.300 31.823 0.064 0.000 1.060 107 V HN 0.787 nan 8.190 nan 0.000 0.443 108 G N 0.081 108.912 108.800 0.052 0.000 2.160 108 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 108 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 108 G C 0.106 174.990 174.900 -0.028 0.000 1.022 108 G CA 0.123 45.232 45.100 0.014 0.000 0.741 108 G HN 1.128 nan 8.290 nan 0.000 0.508 109 C N -0.130 119.132 119.300 -0.064 0.000 2.349 109 C HA 0.823 5.283 4.460 0.000 0.000 0.361 109 C C 0.988 175.836 174.990 -0.236 0.000 1.189 109 C CA -0.177 58.748 59.018 -0.155 0.000 2.155 109 C CB 1.908 29.498 27.740 -0.250 0.000 2.336 109 C HN 0.493 nan 8.230 nan 0.000 0.540 110 S N 1.796 117.361 115.700 -0.225 0.000 2.060 110 S HA 0.269 4.739 4.470 0.000 0.000 0.156 110 S C -2.729 171.779 174.600 -0.154 0.000 1.690 110 S CA -0.424 57.660 58.200 -0.193 0.000 1.238 110 S CB 0.089 63.181 63.200 -0.180 0.000 1.150 110 S HN 0.584 nan 8.310 nan 0.000 0.437 111 P HA -0.055 nan 4.420 nan 0.000 0.260 111 P C 0.175 177.398 177.300 -0.127 0.000 1.172 111 P CA 0.106 62.964 63.100 -0.403 0.000 0.760 111 P CB 0.378 31.479 31.700 -0.999 0.000 0.773 112 V N 5.659 125.527 119.914 -0.078 0.000 2.599 112 V HA -0.049 4.071 4.120 0.000 0.000 0.300 112 V C 1.183 177.260 176.094 -0.029 0.000 1.034 112 V CA 0.700 62.930 62.300 -0.116 0.000 1.115 112 V CB 0.887 32.525 31.823 -0.308 0.000 0.934 112 V HN 0.419 nan 8.190 nan 0.000 0.485 113 V N 6.205 126.121 119.914 0.003 0.000 3.431 113 V HA 0.685 4.805 4.120 0.000 0.000 0.253 113 V C 0.676 176.773 176.094 0.005 0.000 1.184 113 V CA 1.141 63.446 62.300 0.008 0.000 1.104 113 V CB 0.284 32.102 31.823 -0.009 0.000 0.799 113 V HN 1.325 nan 8.190 nan 0.000 0.462 114 A N -0.350 122.492 122.820 0.036 0.000 2.515 114 A HA 0.680 5.000 4.320 0.000 0.000 0.292 114 A C -1.212 176.447 177.584 0.126 0.000 1.065 114 A CA -0.388 51.681 52.037 0.053 0.000 0.641 114 A CB 1.127 20.134 19.000 0.010 0.000 1.306 114 A HN 0.223 nan 8.150 nan 0.000 0.441 115 E N -0.196 120.088 120.200 0.141 0.000 2.256 115 E HA 0.689 5.039 4.350 0.000 0.000 0.268 115 E C -2.073 174.699 176.600 0.287 0.000 0.877 115 E CA -0.400 56.109 56.400 0.183 0.000 0.757 115 E CB 1.576 31.312 29.700 0.060 0.000 1.183 115 E HN 0.895 nan 8.360 nan 0.000 0.418 116 F N 2.401 122.451 119.950 0.165 0.000 2.641 116 F HA 0.467 4.994 4.527 0.000 0.000 0.308 116 F C 0.558 176.442 175.800 0.139 0.000 1.105 116 F CA 0.277 58.343 58.000 0.110 0.000 0.964 116 F CB 1.974 40.995 39.000 0.035 0.000 1.294 116 F HN 0.609 nan 8.300 nan 0.000 0.442 117 G N 2.529 110.844 108.800 -0.809 0.000 2.337 117 G HA2 0.105 4.065 3.960 0.000 0.000 0.290 117 G HA3 0.105 4.065 3.960 0.000 0.000 0.290 117 G C 1.152 175.860 174.900 -0.319 0.000 1.003 117 G CA 1.207 45.962 45.100 -0.575 0.000 0.825 117 G HN 2.390 nan 8.290 nan 0.000 0.509 118 G N -2.129 106.501 108.800 -0.284 0.000 2.157 118 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 118 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 118 G C 0.036 174.618 174.900 -0.530 0.000 0.982 118 G CA 0.664 45.539 45.100 -0.374 0.000 0.650 118 G HN 1.313 nan 8.290 nan 0.000 0.527 119 H N -0.267 118.729 119.070 -0.123 0.000 2.637 119 H HA 0.503 5.059 4.556 -0.000 0.000 0.363 119 H C 0.221 175.466 175.328 -0.138 0.000 1.131 119 H CA -0.675 55.230 56.048 -0.238 0.000 1.183 119 H CB 1.291 30.679 29.762 -0.623 0.000 1.637 119 H HN 0.206 nan 8.280 nan 0.000 0.531 120 R N 1.902 122.354 120.500 -0.080 0.000 2.349 120 R HA 0.302 4.642 4.340 0.000 0.000 0.299 120 R C -0.846 175.367 176.300 -0.145 0.000 1.027 120 R CA -0.407 55.611 56.100 -0.138 0.000 0.958 120 R CB 0.845 30.870 30.300 -0.457 0.000 1.047 120 R HN 0.464 nan 8.270 nan 0.000 0.468 121 Y N 0.286 120.620 120.300 0.057 0.000 2.409 121 Y HA 0.449 4.999 4.550 0.000 0.000 0.339 121 Y C 0.415 176.398 175.900 0.140 0.000 1.033 121 Y CA -0.744 57.441 58.100 0.141 0.000 1.094 121 Y CB 1.977 40.486 38.460 0.081 0.000 1.210 121 Y HN 0.617 nan 8.280 nan 0.000 0.456 122 A N 1.610 124.625 122.820 0.325 0.000 2.302 122 A HA 0.603 4.923 4.320 0.000 0.000 0.285 122 A C 0.111 177.750 177.584 0.091 0.000 1.105 122 A CA -0.427 51.742 52.037 0.220 0.000 0.816 122 A CB 0.168 19.243 19.000 0.125 0.000 1.067 122 A HN 0.778 nan 8.150 nan 0.000 0.489 123 S N 0.438 116.146 115.700 0.014 0.000 2.661 123 S HA 0.826 5.296 4.470 0.000 0.000 0.265 123 S C 0.717 175.297 174.600 -0.033 0.000 1.225 123 S CA 0.181 58.367 58.200 -0.024 0.000 0.986 123 S CB 0.690 63.850 63.200 -0.067 0.000 1.008 123 S HN 2.697 nan 8.310 nan 0.000 0.565 124 G N 0.015 108.803 108.800 -0.020 0.000 2.472 124 G HA2 -0.053 3.907 3.960 0.000 0.000 0.205 124 G HA3 -0.053 3.907 3.960 0.000 0.000 0.205 124 G C -0.717 174.180 174.900 -0.005 0.000 1.270 124 G CA -0.208 44.885 45.100 -0.012 0.000 0.974 124 G HN 1.130 nan 8.290 nan 0.000 0.542 125 M N 0.339 119.934 119.600 -0.008 0.000 2.300 125 M HA 0.688 5.168 4.480 0.000 0.000 0.348 125 M C -0.727 175.566 176.300 -0.011 0.000 1.151 125 M CA -0.826 54.469 55.300 -0.008 0.000 1.046 125 M CB 1.741 34.339 32.600 -0.004 0.000 1.647 125 M HN 0.598 nan 8.290 nan 0.000 0.451 126 V N 6.777 126.682 119.914 -0.015 0.000 2.378 126 V HA 0.445 4.566 4.120 0.000 0.000 0.288 126 V C -0.267 175.817 176.094 -0.018 0.000 1.016 126 V CA -0.574 61.716 62.300 -0.016 0.000 0.840 126 V CB 1.385 33.193 31.823 -0.025 0.000 0.994 126 V HN 0.795 nan 8.190 nan 0.000 0.431 127 I N 4.958 125.525 120.570 -0.004 0.000 2.353 127 I HA 0.403 4.573 4.170 0.000 0.000 0.293 127 I C -0.442 175.683 176.117 0.012 0.000 0.992 127 I CA -0.629 60.677 61.300 0.009 0.000 1.268 127 I CB 1.947 39.962 38.000 0.024 0.000 1.387 127 I HN 0.281 nan 8.210 nan 0.000 0.478 128 V N 5.995 125.914 119.914 0.008 0.000 2.328 128 V HA 0.471 4.591 4.120 0.000 0.000 0.278 128 V C 0.084 176.237 176.094 0.098 0.000 1.021 128 V CA -0.078 62.234 62.300 0.021 0.000 0.838 128 V CB 1.263 33.031 31.823 -0.092 0.000 0.999 128 V HN 0.886 nan 8.190 nan 0.000 0.447 129 T N 2.815 117.469 114.554 0.167 0.000 2.598 129 T HA 0.889 5.239 4.350 0.000 0.000 0.289 129 T C -0.278 174.528 174.700 0.176 0.000 1.056 129 T CA 0.368 62.562 62.100 0.158 0.000 1.088 129 T CB 1.634 70.557 68.868 0.092 0.000 1.519 129 T HN 1.626 nan 8.240 nan 0.000 0.488 130 G N 0.914 109.771 108.800 0.094 0.000 2.381 130 G HA2 0.265 4.225 3.960 0.000 0.000 0.672 130 G HA3 0.265 4.225 3.960 0.000 0.000 0.672 130 G C -1.588 173.323 174.900 0.017 0.000 1.324 130 G CA -0.240 44.883 45.100 0.038 0.000 0.975 130 G HN 0.674 nan 8.290 nan 0.000 0.593 131 K N -0.097 120.292 120.400 -0.019 0.000 2.259 131 K HA 0.766 5.086 4.320 0.000 0.000 0.252 131 K C 0.418 176.987 176.600 -0.052 0.000 0.936 131 K CA 0.291 56.566 56.287 -0.020 0.000 0.810 131 K CB 1.699 34.189 32.500 -0.017 0.000 1.143 131 K HN 2.383 nan 8.250 nan 0.000 0.427 132 G N 1.787 110.563 108.800 -0.040 0.000 2.357 132 G HA2 -0.129 3.831 3.960 0.000 0.000 0.289 132 G HA3 -0.129 3.831 3.960 0.000 0.000 0.289 132 G C -0.459 174.419 174.900 -0.037 0.000 1.302 132 G CA -0.717 44.348 45.100 -0.060 0.000 0.936 132 G HN 0.566 nan 8.290 nan 0.000 0.513 133 N N -0.013 118.662 118.700 -0.042 0.000 2.300 133 N HA 0.032 4.772 4.740 0.000 0.000 0.179 133 N C 1.232 176.765 175.510 0.037 0.000 1.016 133 N CA 1.015 54.064 53.050 -0.002 0.000 0.876 133 N CB -0.111 38.375 38.487 -0.001 0.000 0.979 133 N HN 0.455 nan 8.380 nan 0.000 0.432 134 S N 0.773 116.463 115.700 -0.016 0.000 2.555 134 S HA 0.186 4.656 4.470 0.000 0.000 0.293 134 S C 0.837 175.605 174.600 0.280 0.000 1.248 134 S CA -0.423 57.832 58.200 0.091 0.000 1.096 134 S CB 0.369 63.403 63.200 -0.276 0.000 0.881 134 S HN 0.287 nan 8.310 nan 0.000 0.498 135 G N 2.803 111.823 108.800 0.366 0.000 2.380 135 G HA2 0.253 4.213 3.960 0.000 0.000 0.262 135 G HA3 0.253 4.213 3.960 0.000 0.000 0.262 135 G C 0.530 175.646 174.900 0.360 0.000 1.243 135 G CA -0.604 44.686 45.100 0.317 0.000 0.865 135 G HN 0.606 nan 8.290 nan 0.000 0.513 136 K N 1.230 121.792 120.400 0.269 0.000 2.103 136 K HA -0.012 4.308 4.320 0.000 0.000 0.204 136 K C 2.755 179.382 176.600 0.045 0.000 1.052 136 K CA 1.379 57.754 56.287 0.147 0.000 0.945 136 K CB -0.263 32.319 32.500 0.136 0.000 0.722 136 K HN 0.474 nan 8.250 nan 0.000 0.443 137 T N 1.449 116.067 114.554 0.107 0.000 2.684 137 T HA -0.089 4.261 4.350 0.000 0.000 0.267 137 T C -1.035 173.770 174.700 0.176 0.000 1.036 137 T CA 1.455 63.641 62.100 0.142 0.000 1.148 137 T CB -0.869 68.108 68.868 0.181 0.000 0.863 137 T HN 0.126 nan 8.240 nan 0.000 0.436 138 P HA 0.002 nan 4.420 nan 0.000 0.218 138 P C 1.641 178.934 177.300 -0.012 0.000 1.149 138 P CA 0.467 63.659 63.100 0.154 0.000 0.817 138 P CB -0.109 31.763 31.700 0.286 0.000 0.785 139 L N 0.360 121.498 121.223 -0.141 0.000 2.072 139 L HA -0.080 4.260 4.340 0.000 0.000 0.205 139 L C 2.097 178.745 176.870 -0.370 0.000 1.079 139 L CA 2.031 56.631 54.840 -0.399 0.000 0.752 139 L CB -1.183 40.370 42.059 -0.844 0.000 0.906 139 L HN -0.055 nan 8.230 nan 0.000 0.436 140 V N -2.751 116.985 119.914 -0.297 0.000 2.427 140 V HA -0.244 3.876 4.120 0.000 0.000 0.248 140 V C 2.531 178.370 176.094 -0.425 0.000 1.051 140 V CA 1.427 63.521 62.300 -0.344 0.000 1.048 140 V CB -1.204 30.441 31.823 -0.297 0.000 0.666 140 V HN 0.439 nan 8.190 nan 0.000 0.456 141 H N 1.009 119.936 119.070 -0.238 0.000 2.389 141 H HA 0.117 4.673 4.556 0.000 0.000 0.299 141 H C 2.522 177.612 175.328 -0.397 0.000 1.081 141 H CA 1.908 57.786 56.048 -0.285 0.000 1.345 141 H CB -0.207 29.524 29.762 -0.053 0.000 1.393 141 H HN 0.583 nan 8.280 nan 0.000 0.520 142 A N 0.931 123.634 122.820 -0.195 0.000 1.930 142 A HA -0.108 4.212 4.320 0.000 0.000 0.217 142 A C 2.447 179.792 177.584 -0.399 0.000 1.175 142 A CA 0.966 52.854 52.037 -0.247 0.000 0.627 142 A CB -0.586 18.286 19.000 -0.214 0.000 0.815 142 A HN 0.254 nan 8.150 nan 0.000 0.443 143 L N -0.005 120.950 121.223 -0.446 0.000 2.109 143 L HA 0.052 4.392 4.340 0.000 0.000 0.207 143 L C 2.383 178.906 176.870 -0.579 0.000 1.086 143 L CA 1.940 56.471 54.840 -0.515 0.000 0.760 143 L CB -0.995 40.794 42.059 -0.450 0.000 0.910 143 L HN 0.309 nan 8.230 nan 0.000 0.437 144 G N -1.266 107.124 108.800 -0.685 0.000 2.421 144 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 144 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 144 G C 1.510 175.957 174.900 -0.755 0.000 1.171 144 G CA 0.631 45.206 45.100 -0.875 0.000 0.775 144 G HN 0.395 nan 8.290 nan 0.000 0.543 145 E N 1.131 120.905 120.200 -0.709 0.000 2.077 145 E HA -0.065 4.285 4.350 0.000 0.000 0.193 145 E C 2.800 179.219 176.600 -0.303 0.000 0.989 145 E CA 1.182 57.432 56.400 -0.251 0.000 0.800 145 E CB -0.343 29.299 29.700 -0.097 0.000 0.746 145 E HN 0.280 nan 8.360 nan 0.000 0.452 146 A N 1.080 123.583 122.820 -0.530 0.000 1.898 146 A HA -0.085 4.235 4.320 0.000 0.000 0.216 146 A C 2.423 179.614 177.584 -0.655 0.000 1.181 146 A CA 1.069 52.591 52.037 -0.858 0.000 0.620 146 A CB -0.562 17.448 19.000 -1.650 0.000 0.819 146 A HN 0.293 nan 8.150 nan 0.000 0.442 147 L N -0.903 119.994 121.223 -0.544 0.000 2.240 147 L HA -0.009 4.331 4.340 0.000 0.000 0.211 147 L C 2.722 179.465 176.870 -0.212 0.000 1.106 147 L CA 0.704 55.329 54.840 -0.358 0.000 0.793 147 L CB -0.720 41.117 42.059 -0.369 0.000 0.927 147 L HN 0.490 nan 8.230 nan 0.000 0.446 148 G N -0.269 108.416 108.800 -0.191 0.000 2.418 148 G HA2 0.068 4.028 3.960 0.000 0.000 0.217 148 G HA3 0.068 4.028 3.960 0.000 0.000 0.217 148 G C 1.267 176.133 174.900 -0.057 0.000 1.158 148 G CA 0.890 45.941 45.100 -0.082 0.000 0.771 148 G HN 0.519 nan 8.290 nan 0.000 0.545 149 G N 0.457 109.217 108.800 -0.066 0.000 2.675 149 G HA2 -0.397 3.563 3.960 0.000 0.000 0.312 149 G HA3 -0.397 3.563 3.960 0.000 0.000 0.312 149 G C 1.223 176.128 174.900 0.008 0.000 1.186 149 G CA 0.970 46.061 45.100 -0.015 0.000 0.965 149 G HN 0.534 nan 8.290 nan 0.000 0.548 150 K N 1.454 121.863 120.400 0.015 0.000 2.365 150 K HA 0.144 4.464 4.320 0.000 0.000 0.197 150 K C 0.005 176.616 176.600 0.018 0.000 1.042 150 K CA 0.812 57.111 56.287 0.020 0.000 0.987 150 K CB 0.060 32.575 32.500 0.025 0.000 0.779 150 K HN 0.455 nan 8.250 nan 0.000 0.484 151 D N 1.114 121.522 120.400 0.013 0.000 2.229 151 D HA 0.171 4.811 4.640 0.000 0.000 0.249 151 D C -0.213 176.095 176.300 0.012 0.000 1.027 151 D CA -0.303 53.706 54.000 0.016 0.000 0.923 151 D CB 1.242 42.050 40.800 0.014 0.000 1.174 151 D HN -0.160 nan 8.370 nan 0.000 0.443 152 K N 0.360 120.756 120.400 -0.008 0.000 2.168 152 K HA 0.249 4.569 4.320 0.000 0.000 0.258 152 K C -0.385 176.178 176.600 -0.063 0.000 1.010 152 K CA -0.525 55.725 56.287 -0.061 0.000 0.929 152 K CB 0.632 33.050 32.500 -0.138 0.000 0.998 152 K HN 0.436 nan 8.250 nan 0.000 0.479 153 Y N -1.379 118.837 120.300 -0.140 0.000 2.420 153 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 153 Y C -0.562 175.201 175.900 -0.228 0.000 1.094 153 Y CA -1.459 56.535 58.100 -0.177 0.000 1.126 153 Y CB 0.996 39.364 38.460 -0.153 0.000 1.217 153 Y HN 0.477 nan 8.280 nan 0.000 0.462 154 A N 2.052 124.757 122.820 -0.192 0.000 2.309 154 A HA 0.653 4.973 4.320 0.000 0.000 0.298 154 A C -0.486 177.064 177.584 -0.056 0.000 1.165 154 A CA -0.576 51.294 52.037 -0.278 0.000 0.821 154 A CB 0.182 18.978 19.000 -0.341 0.000 1.102 154 A HN 0.812 nan 8.150 nan 0.000 0.500 155 T N 2.153 116.661 114.554 -0.078 0.000 2.786 155 T HA 0.474 4.824 4.350 0.000 0.000 0.283 155 T C -0.537 174.161 174.700 -0.004 0.000 0.992 155 T CA -0.262 61.850 62.100 0.020 0.000 0.954 155 T CB 1.059 69.983 68.868 0.093 0.000 0.934 155 T HN 0.394 nan 8.240 nan 0.000 0.440 156 V N 5.131 125.060 119.914 0.025 0.000 2.370 156 V HA 0.453 4.573 4.120 0.000 0.000 0.279 156 V C 0.308 176.465 176.094 0.106 0.000 1.029 156 V CA -0.783 61.552 62.300 0.057 0.000 0.870 156 V CB 1.099 32.967 31.823 0.075 0.000 0.984 156 V HN 0.701 nan 8.190 nan 0.000 0.451 157 R N 4.056 124.575 120.500 0.032 0.000 2.460 157 R HA 0.689 5.029 4.340 0.000 0.000 0.303 157 R C -1.350 175.041 176.300 0.151 0.000 0.968 157 R CA -0.497 55.557 56.100 -0.076 0.000 0.889 157 R CB 1.983 31.879 30.300 -0.672 0.000 1.123 157 R HN 0.592 nan 8.270 nan 0.000 0.455 158 F N 0.036 120.049 119.950 0.105 0.000 2.635 158 F HA 0.362 4.889 4.527 -0.000 0.000 0.314 158 F C 0.400 176.258 175.800 0.096 0.000 1.119 158 F CA -0.196 57.817 58.000 0.020 0.000 1.000 158 F CB 1.937 40.648 39.000 -0.482 0.000 1.278 158 F HN 0.712 nan 8.300 nan 0.000 0.446 159 G N 3.033 111.397 108.800 -0.725 0.000 2.225 159 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 159 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 159 G C -0.355 174.323 174.900 -0.370 0.000 1.024 159 G CA 0.611 45.285 45.100 -0.711 0.000 0.784 159 G HN 0.730 nan 8.290 nan 0.000 0.507 160 E N -0.043 119.937 120.200 -0.366 0.000 2.207 160 E HA 0.575 4.925 4.350 0.000 0.000 0.270 160 E C -1.890 174.432 176.600 -0.464 0.000 0.927 160 E CA -2.355 53.721 56.400 -0.541 0.000 0.799 160 E CB 1.626 30.745 29.700 -0.969 0.000 1.172 160 E HN 0.017 nan 8.360 nan 0.000 0.404 161 P HA 0.130 nan 4.420 nan 0.000 0.225 161 P C -0.980 176.212 177.300 -0.180 0.000 1.768 161 P CA -0.047 62.938 63.100 -0.193 0.000 0.943 161 P CB -0.089 31.530 31.700 -0.134 0.000 1.936 162 L N 0.292 121.371 121.223 -0.240 0.000 2.309 162 L HA 0.388 4.728 4.340 0.000 0.000 0.261 162 L C 0.877 177.793 176.870 0.078 0.000 1.021 162 L CA -1.141 53.634 54.840 -0.109 0.000 0.823 162 L CB 1.495 43.446 42.059 -0.179 0.000 1.366 162 L HN 0.048 nan 8.230 nan 0.000 0.423 163 S N -0.481 115.282 115.700 0.104 0.000 2.560 163 S HA 0.385 4.855 4.470 0.000 0.000 0.284 163 S C 1.053 175.761 174.600 0.180 0.000 1.327 163 S CA 0.228 58.497 58.200 0.115 0.000 1.055 163 S CB 0.539 63.779 63.200 0.067 0.000 0.868 163 S HN 1.462 nan 8.310 nan 0.000 0.506 164 G N 1.145 110.018 108.800 0.122 0.000 2.175 164 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 164 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 164 G C -0.172 174.773 174.900 0.075 0.000 0.979 164 G CA 0.519 45.667 45.100 0.080 0.000 0.663 164 G HN 0.842 nan 8.290 nan 0.000 0.533 165 Y N 0.723 121.034 120.300 0.020 0.000 2.336 165 Y HA 0.416 4.966 4.550 0.000 0.000 0.335 165 Y C 0.842 176.765 175.900 0.038 0.000 1.046 165 Y CA -0.274 57.842 58.100 0.026 0.000 1.198 165 Y CB 0.849 39.303 38.460 -0.011 0.000 1.182 165 Y HN 0.301 nan 8.280 nan 0.000 0.502 166 N N 0.951 119.749 118.700 0.164 0.000 2.530 166 N HA 0.083 4.823 4.740 0.000 0.000 0.273 166 N C 0.302 175.954 175.510 0.237 0.000 1.173 166 N CA 0.227 53.395 53.050 0.196 0.000 0.967 166 N CB 0.861 39.478 38.487 0.216 0.000 1.109 166 N HN 0.669 nan 8.380 nan 0.000 0.453 167 T N -1.622 113.044 114.554 0.187 0.000 3.170 167 T HA 0.161 4.511 4.350 0.000 0.000 0.288 167 T C -0.315 174.566 174.700 0.300 0.000 0.992 167 T CA -0.559 61.580 62.100 0.065 0.000 0.909 167 T CB -0.232 68.611 68.868 -0.041 0.000 1.133 167 T HN 0.449 nan 8.240 nan 0.000 0.530 168 D N 0.743 121.378 120.400 0.392 0.000 2.317 168 D HA 0.246 4.886 4.640 0.000 0.000 0.234 168 D C 0.421 176.981 176.300 0.433 0.000 1.112 168 D CA -0.844 53.372 54.000 0.360 0.000 0.840 168 D CB 1.046 41.981 40.800 0.226 0.000 1.078 168 D HN 0.063 nan 8.370 nan 0.000 0.486 169 F N 4.787 124.916 119.950 0.298 0.000 2.154 169 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 169 F C 1.633 177.506 175.800 0.122 0.000 1.087 169 F CA 1.439 59.529 58.000 0.150 0.000 1.274 169 F CB 0.128 39.230 39.000 0.171 0.000 1.009 169 F HN 0.375 nan 8.300 nan 0.000 0.485 170 N N -0.008 118.834 118.700 0.236 0.000 2.309 170 N HA -0.116 4.624 4.740 0.000 0.000 0.182 170 N C 1.975 177.500 175.510 0.025 0.000 1.018 170 N CA 1.344 54.467 53.050 0.122 0.000 0.876 170 N CB -0.496 38.106 38.487 0.192 0.000 0.972 170 N HN 0.249 nan 8.380 nan 0.000 0.434 171 V N 0.729 120.679 119.914 0.060 0.000 2.591 171 V HA -0.126 3.994 4.120 0.000 0.000 0.249 171 V C 1.919 178.007 176.094 -0.011 0.000 1.053 171 V CA 0.790 63.119 62.300 0.048 0.000 1.068 171 V CB -0.590 31.294 31.823 0.101 0.000 0.689 171 V HN 0.119 nan 8.190 nan 0.000 0.462 172 F N 1.906 121.674 119.950 -0.304 0.000 2.069 172 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 172 F C 2.367 177.873 175.800 -0.491 0.000 1.113 172 F CA 2.278 59.963 58.000 -0.525 0.000 1.214 172 F CB -0.691 37.625 39.000 -1.140 0.000 0.978 172 F HN 0.114 nan 8.300 nan 0.000 0.474 173 V N -1.668 117.840 119.914 -0.677 0.000 2.594 173 V HA -0.220 3.900 4.120 0.000 0.000 0.253 173 V C 2.203 178.073 176.094 -0.375 0.000 1.069 173 V CA 2.255 64.178 62.300 -0.628 0.000 1.082 173 V CB -0.979 30.588 31.823 -0.427 0.000 0.680 173 V HN 0.469 nan 8.190 nan 0.000 0.469 174 D N 0.665 120.940 120.400 -0.208 0.000 2.097 174 D HA -0.212 4.428 4.640 0.000 0.000 0.197 174 D C 1.778 177.941 176.300 -0.228 0.000 0.984 174 D CA 1.835 55.783 54.000 -0.086 0.000 0.826 174 D CB -0.056 40.767 40.800 0.039 0.000 0.973 174 D HN 0.502 nan 8.370 nan 0.000 0.460 175 D N 0.504 120.776 120.400 -0.214 0.000 2.117 175 D HA -0.115 4.525 4.640 0.000 0.000 0.197 175 D C 2.302 178.436 176.300 -0.276 0.000 0.987 175 D CA 0.504 54.389 54.000 -0.192 0.000 0.829 175 D CB -0.289 40.443 40.800 -0.114 0.000 0.961 175 D HN 0.391 nan 8.370 nan 0.000 0.460 176 I N 1.104 121.415 120.570 -0.431 0.000 2.226 176 I HA -0.251 3.919 4.170 0.000 0.000 0.245 176 I C 2.498 178.395 176.117 -0.366 0.000 1.100 176 I CA 0.998 62.040 61.300 -0.430 0.000 1.374 176 I CB -0.249 37.374 38.000 -0.628 0.000 1.057 176 I HN -0.075 nan 8.210 nan 0.000 0.413 177 A N 0.959 123.495 122.820 -0.473 0.000 1.877 177 A HA -0.257 4.063 4.320 0.000 0.000 0.216 177 A C 2.449 179.723 177.584 -0.517 0.000 1.186 177 A CA 1.926 53.606 52.037 -0.594 0.000 0.620 177 A CB -0.689 17.696 19.000 -1.025 0.000 0.822 177 A HN 0.381 nan 8.150 nan 0.000 0.443 178 R N -0.309 119.897 120.500 -0.490 0.000 2.081 178 R HA -0.095 4.245 4.340 0.000 0.000 0.235 178 R C 2.249 178.475 176.300 -0.123 0.000 1.131 178 R CA 1.560 57.485 56.100 -0.292 0.000 0.960 178 R CB -0.456 29.724 30.300 -0.198 0.000 0.856 178 R HN 0.412 nan 8.270 nan 0.000 0.436 179 A N 1.026 123.794 122.820 -0.086 0.000 1.877 179 A HA -0.164 4.156 4.320 0.000 0.000 0.216 179 A C 2.225 179.858 177.584 0.082 0.000 1.186 179 A CA 1.717 53.787 52.037 0.054 0.000 0.620 179 A CB -0.448 18.553 19.000 0.001 0.000 0.822 179 A HN 0.401 nan 8.150 nan 0.000 0.443 180 M N -0.909 118.705 119.600 0.023 0.000 2.394 180 M HA 0.025 4.505 4.480 0.000 0.000 0.264 180 M C 1.850 178.292 176.300 0.237 0.000 1.073 180 M CA 0.883 56.268 55.300 0.142 0.000 1.111 180 M CB -0.313 32.359 32.600 0.120 0.000 1.401 180 M HN 0.345 nan 8.290 nan 0.000 0.448 181 L N -0.537 120.756 121.223 0.117 0.000 2.240 181 L HA -0.138 4.202 4.340 0.000 0.000 0.211 181 L C 1.963 178.856 176.870 0.038 0.000 1.106 181 L CA 1.102 56.021 54.840 0.131 0.000 0.793 181 L CB -0.097 41.975 42.059 0.022 0.000 0.927 181 L HN 0.365 nan 8.230 nan 0.000 0.446 182 Q N -2.182 117.593 119.800 -0.041 0.000 2.245 182 Q HA 0.200 4.540 4.340 0.000 0.000 0.236 182 Q C -0.366 175.354 176.000 -0.467 0.000 0.842 182 Q CA 0.044 55.686 55.803 -0.269 0.000 0.945 182 Q CB 1.089 29.560 28.738 -0.445 0.000 1.122 182 Q HN 0.410 nan 8.270 nan 0.000 0.506 183 H N -1.063 118.134 119.070 0.211 0.000 2.895 183 H HA 0.304 4.860 4.556 0.000 0.000 0.373 183 H C -0.001 175.260 175.328 -0.111 0.000 1.174 183 H CA -0.531 55.577 56.048 0.100 0.000 1.144 183 H CB 1.832 31.597 29.762 0.004 0.000 1.793 183 H HN -0.075 nan 8.280 nan 0.000 0.551 184 R N 0.862 121.078 120.500 -0.473 0.000 2.127 184 R HA 0.138 4.478 4.340 0.000 0.000 0.217 184 R C -0.285 175.802 176.300 -0.354 0.000 1.074 184 R CA 0.588 56.104 56.100 -0.973 0.000 0.991 184 R CB 0.528 30.074 30.300 -1.256 0.000 0.895 184 R HN 0.225 nan 8.270 nan 0.000 0.450 185 V N 2.334 122.141 119.914 -0.179 0.000 2.407 185 V HA 0.386 4.506 4.120 0.000 0.000 0.291 185 V C -0.548 175.528 176.094 -0.030 0.000 1.018 185 V CA -0.591 61.645 62.300 -0.107 0.000 0.842 185 V CB 1.693 33.452 31.823 -0.107 0.000 0.996 185 V HN 0.096 nan 8.190 nan 0.000 0.426 186 I N 4.741 125.288 120.570 -0.039 0.000 2.509 186 I HA 0.609 4.779 4.170 0.000 0.000 0.293 186 I C -0.722 175.369 176.117 -0.043 0.000 1.020 186 I CA -1.013 60.278 61.300 -0.014 0.000 1.088 186 I CB 2.426 40.421 38.000 -0.009 0.000 1.267 186 I HN 0.237 nan 8.210 nan 0.000 0.430 187 V N 6.652 126.555 119.914 -0.019 0.000 2.495 187 V HA 0.475 4.595 4.120 0.000 0.000 0.298 187 V C -0.204 175.876 176.094 -0.025 0.000 1.031 187 V CA -0.456 61.796 62.300 -0.081 0.000 0.871 187 V CB 2.109 33.830 31.823 -0.171 0.000 0.988 187 V HN 0.467 nan 8.190 nan 0.000 0.432 188 I N 3.870 124.439 120.570 -0.001 0.000 2.355 188 I HA 0.348 4.518 4.170 0.000 0.000 0.288 188 I C -0.669 175.509 176.117 0.102 0.000 0.999 188 I CA -0.349 61.013 61.300 0.103 0.000 1.163 188 I CB 1.633 39.735 38.000 0.170 0.000 1.316 188 I HN 0.516 nan 8.210 nan 0.000 0.454 189 D N 5.934 126.418 120.400 0.140 0.000 2.396 189 D HA 0.251 4.891 4.640 0.000 0.000 0.225 189 D C -0.291 176.132 176.300 0.206 0.000 1.121 189 D CA 0.508 54.602 54.000 0.156 0.000 0.853 189 D CB 0.841 41.769 40.800 0.213 0.000 1.043 189 D HN 0.513 nan 8.370 nan 0.000 0.500 190 S N 3.350 119.137 115.700 0.146 0.000 2.972 190 S HA -0.151 4.319 4.470 0.000 0.000 0.824 190 S C -0.155 174.536 174.600 0.151 0.000 0.724 190 S CA -0.497 57.772 58.200 0.115 0.000 1.535 190 S CB -1.074 62.164 63.200 0.063 0.000 1.078 190 S HN 0.585 nan 8.310 nan 0.000 0.653 191 L N 4.179 125.489 121.223 0.144 0.000 2.998 191 L HA 0.238 4.578 4.340 0.000 0.000 0.234 191 L C 1.186 178.152 176.870 0.160 0.000 1.350 191 L CA -0.133 54.819 54.840 0.187 0.000 1.202 191 L CB -0.164 41.995 42.059 0.168 0.000 1.583 191 L HN 0.530 nan 8.230 nan 0.000 0.456 192 K N 0.101 120.571 120.400 0.118 0.000 2.136 192 K HA 0.075 4.395 4.320 0.000 0.000 0.237 192 K C 0.855 177.540 176.600 0.141 0.000 1.048 192 K CA -0.255 56.065 56.287 0.054 0.000 0.880 192 K CB 0.497 32.941 32.500 -0.092 0.000 1.105 192 K HN 0.278 nan 8.250 nan 0.000 0.507 193 N N -1.423 117.326 118.700 0.082 0.000 2.782 193 N HA -0.274 4.466 4.740 0.000 0.000 0.218 193 N C 0.161 175.754 175.510 0.137 0.000 0.208 193 N CA 1.657 54.777 53.050 0.116 0.000 3.966 193 N CB -1.354 37.257 38.487 0.206 0.000 0.926 193 N HN 0.395 nan 8.380 nan 0.000 0.246 194 V N 3.585 123.630 119.914 0.219 0.000 2.673 194 V HA 0.294 4.414 4.120 0.000 0.000 0.303 194 V C 1.229 177.410 176.094 0.145 0.000 1.046 194 V CA 0.311 62.731 62.300 0.199 0.000 1.126 194 V CB -0.638 31.364 31.823 0.299 0.000 0.934 194 V HN 0.352 nan 8.190 nan 0.000 0.487 208 S N 5.249 120.904 115.700 -0.075 0.000 2.593 208 S HA 0.375 4.845 4.470 0.000 0.000 0.269 208 S C 1.147 175.709 174.600 -0.062 0.000 1.334 208 S CA -0.294 57.840 58.200 -0.110 0.000 1.015 208 S CB 1.367 64.435 63.200 -0.220 0.000 0.912 208 S HN 0.680 nan 8.310 nan 0.000 0.541 209 R N 1.357 121.833 120.500 -0.040 0.000 2.096 209 R HA -0.054 4.286 4.340 0.000 0.000 0.235 209 R C 2.516 178.865 176.300 0.082 0.000 1.127 209 R CA 1.397 57.521 56.100 0.040 0.000 0.968 209 R CB -1.136 29.178 30.300 0.024 0.000 0.861 209 R HN 0.879 nan 8.270 nan 0.000 0.440 210 G N 0.745 109.530 108.800 -0.024 0.000 2.421 210 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 210 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 210 G C 1.547 176.485 174.900 0.063 0.000 1.171 210 G CA 0.776 45.902 45.100 0.045 0.000 0.775 210 G HN 0.409 nan 8.290 nan 0.000 0.543 211 A N 0.164 122.828 122.820 -0.261 0.000 1.933 211 A HA 0.071 4.391 4.320 0.000 0.000 0.218 211 A C 2.164 179.843 177.584 0.157 0.000 1.175 211 A CA 1.535 53.559 52.037 -0.022 0.000 0.628 211 A CB -0.501 18.424 19.000 -0.124 0.000 0.814 211 A HN 0.393 nan 8.150 nan 0.000 0.444 212 F N 1.060 121.015 119.950 0.009 0.000 2.206 212 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 212 F C 1.690 177.526 175.800 0.059 0.000 1.090 212 F CA 1.749 59.769 58.000 0.033 0.000 1.323 212 F CB -0.073 38.933 39.000 0.010 0.000 1.028 212 F HN 0.220 nan 8.300 nan 0.000 0.492 213 D N 0.395 120.858 120.400 0.104 0.000 2.117 213 D HA -0.172 4.468 4.640 0.000 0.000 0.198 213 D C 2.548 178.840 176.300 -0.013 0.000 0.982 213 D CA 0.882 54.899 54.000 0.030 0.000 0.828 213 D CB -0.590 40.282 40.800 0.119 0.000 0.967 213 D HN 0.249 nan 8.370 nan 0.000 0.464 214 L N 0.882 122.154 121.223 0.081 0.000 1.989 214 L HA -0.160 4.180 4.340 0.000 0.000 0.211 214 L C 2.314 179.186 176.870 0.004 0.000 1.071 214 L CA 1.284 56.168 54.840 0.075 0.000 0.749 214 L CB -0.672 41.526 42.059 0.232 0.000 0.890 214 L HN 0.077 nan 8.230 nan 0.000 0.431 215 L N 0.346 121.560 121.223 -0.015 0.000 2.079 215 L HA -0.187 4.153 4.340 0.000 0.000 0.210 215 L C 2.617 179.412 176.870 -0.126 0.000 1.081 215 L CA 2.345 57.151 54.840 -0.057 0.000 0.752 215 L CB -0.632 41.384 42.059 -0.071 0.000 0.896 215 L HN 0.490 nan 8.230 nan 0.000 0.433 216 S N -2.868 112.696 115.700 -0.226 0.000 2.575 216 S HA 0.071 4.541 4.470 0.000 0.000 0.215 216 S C 1.146 175.685 174.600 -0.101 0.000 0.966 216 S CA 0.308 58.386 58.200 -0.203 0.000 0.911 216 S CB -0.195 62.798 63.200 -0.345 0.000 0.780 216 S HN 0.476 nan 8.310 nan 0.000 0.514 217 D N 1.254 121.610 120.400 -0.073 0.000 2.463 217 D HA 0.272 4.912 4.640 0.000 0.000 0.237 217 D C 1.677 177.960 176.300 -0.028 0.000 1.013 217 D CA 0.016 53.994 54.000 -0.037 0.000 0.910 217 D CB -0.331 40.447 40.800 -0.036 0.000 1.080 217 D HN 0.317 nan 8.370 nan 0.000 0.498 218 I N 1.536 122.082 120.570 -0.040 0.000 2.185 218 I HA -0.249 3.921 4.170 0.000 0.000 0.246 218 I C 2.102 178.218 176.117 -0.002 0.000 1.088 218 I CA 1.749 63.027 61.300 -0.037 0.000 1.347 218 I CB -0.044 37.928 38.000 -0.046 0.000 1.041 218 I HN 0.021 nan 8.210 nan 0.000 0.415 219 G N -0.199 108.600 108.800 -0.000 0.000 2.421 219 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 219 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 219 G C 1.729 176.650 174.900 0.035 0.000 1.171 219 G CA 0.735 45.841 45.100 0.010 0.000 0.775 219 G HN 0.567 nan 8.290 nan 0.000 0.543 220 A N 0.463 123.310 122.820 0.046 0.000 1.933 220 A HA 0.062 4.382 4.320 0.000 0.000 0.218 220 A C 2.474 180.162 177.584 0.174 0.000 1.175 220 A CA 1.783 53.872 52.037 0.087 0.000 0.628 220 A CB -0.347 18.703 19.000 0.084 0.000 0.814 220 A HN 0.390 nan 8.150 nan 0.000 0.444 221 M N -0.470 119.230 119.600 0.166 0.000 2.086 221 M HA -0.163 4.317 4.480 0.000 0.000 0.261 221 M C 2.553 179.121 176.300 0.446 0.000 1.067 221 M CA 1.626 57.112 55.300 0.309 0.000 1.116 221 M CB -0.430 32.174 32.600 0.007 0.000 1.348 221 M HN 0.464 nan 8.290 nan 0.000 0.407 222 A N 0.254 123.208 122.820 0.222 0.000 1.902 222 A HA -0.044 4.276 4.320 0.000 0.000 0.217 222 A C 2.360 180.024 177.584 0.133 0.000 1.181 222 A CA 1.901 54.048 52.037 0.183 0.000 0.623 222 A CB -0.990 18.061 19.000 0.084 0.000 0.818 222 A HN 0.506 nan 8.150 nan 0.000 0.443 223 A N -0.664 122.197 122.820 0.069 0.000 1.933 223 A HA -0.042 4.278 4.320 0.000 0.000 0.218 223 A C 2.417 179.964 177.584 -0.062 0.000 1.175 223 A CA 1.981 53.988 52.037 -0.050 0.000 0.628 223 A CB -0.757 18.203 19.000 -0.067 0.000 0.814 223 A HN 0.442 nan 8.150 nan 0.000 0.444 224 S N -0.783 114.985 115.700 0.114 0.000 2.383 224 S HA -0.135 4.335 4.470 0.000 0.000 0.227 224 S C 2.099 176.804 174.600 0.175 0.000 1.026 224 S CA 1.603 59.907 58.200 0.173 0.000 0.981 224 S CB -0.252 63.067 63.200 0.198 0.000 0.818 224 S HN 0.642 nan 8.310 nan 0.000 0.472 225 R N 0.914 121.476 120.500 0.104 0.000 2.115 225 R HA 0.079 4.419 4.340 0.000 0.000 0.226 225 R C 1.340 177.832 176.300 0.321 0.000 1.100 225 R CA 1.414 57.556 56.100 0.070 0.000 0.980 225 R CB -0.505 29.918 30.300 0.206 0.000 0.875 225 R HN 0.415 nan 8.270 nan 0.000 0.445 226 G N -1.006 107.925 108.800 0.220 0.000 2.144 226 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 226 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 226 G C 0.236 175.277 174.900 0.236 0.000 0.988 226 G CA 0.123 45.335 45.100 0.187 0.000 0.659 226 G HN 0.604 nan 8.290 nan 0.000 0.522 227 C N -0.927 118.503 119.300 0.216 0.000 2.349 227 C HA 0.918 5.378 4.460 0.000 0.000 0.361 227 C C 0.719 175.718 174.990 0.015 0.000 1.189 227 C CA -0.924 58.136 59.018 0.069 0.000 2.155 227 C CB 1.797 29.621 27.740 0.140 0.000 2.336 227 C HN 1.029 nan 8.230 nan 0.000 0.540 228 V N 1.966 121.855 119.914 -0.041 0.000 2.495 228 V HA 0.670 4.790 4.120 0.000 0.000 0.298 228 V C -0.639 175.430 176.094 -0.043 0.000 1.031 228 V CA -0.240 62.038 62.300 -0.037 0.000 0.871 228 V CB 1.787 33.576 31.823 -0.056 0.000 0.988 228 V HN 0.907 nan 8.190 nan 0.000 0.432 229 V N 8.342 128.238 119.914 -0.030 0.000 2.334 229 V HA 0.484 4.604 4.120 0.000 0.000 0.281 229 V C -0.031 176.035 176.094 -0.048 0.000 1.016 229 V CA -0.337 61.942 62.300 -0.035 0.000 0.832 229 V CB 1.402 33.213 31.823 -0.021 0.000 0.999 229 V HN 0.720 nan 8.190 nan 0.000 0.439 230 I N 4.926 125.450 120.570 -0.077 0.000 2.307 230 I HA 0.628 4.798 4.170 0.000 0.000 0.287 230 I C 0.477 176.548 176.117 -0.077 0.000 1.054 230 I CA -0.138 61.101 61.300 -0.101 0.000 1.218 230 I CB 1.173 39.065 38.000 -0.180 0.000 1.398 230 I HN 0.635 nan 8.210 nan 0.000 0.475 231 A N 4.868 127.667 122.820 -0.035 0.000 2.318 231 A HA 0.700 5.020 4.320 0.000 0.000 0.324 231 A C 0.141 177.730 177.584 0.009 0.000 1.170 231 A CA -0.544 51.498 52.037 0.009 0.000 0.810 231 A CB 0.979 20.013 19.000 0.056 0.000 1.198 231 A HN 0.680 nan 8.150 nan 0.000 0.484 232 S N 1.485 117.197 115.700 0.020 0.000 2.562 232 S HA 0.639 5.109 4.470 0.000 0.000 0.275 232 S C -0.597 174.040 174.600 0.062 0.000 1.281 232 S CA -0.466 57.753 58.200 0.031 0.000 1.045 232 S CB 1.143 64.362 63.200 0.031 0.000 0.962 232 S HN 1.344 nan 8.310 nan 0.000 0.503 233 L N 2.472 123.735 121.223 0.067 0.000 2.504 233 L HA 0.540 4.880 4.340 0.000 0.000 0.265 233 L C -1.653 175.258 176.870 0.068 0.000 0.975 233 L CA -0.518 54.364 54.840 0.069 0.000 0.864 233 L CB 1.108 43.208 42.059 0.068 0.000 1.212 233 L HN 0.770 nan 8.230 nan 0.000 0.416 234 N N 6.561 125.296 118.700 0.058 0.000 2.422 234 N HA 0.430 5.170 4.740 0.000 0.000 0.264 234 N C -2.178 173.356 175.510 0.040 0.000 1.063 234 N CA -1.125 51.956 53.050 0.052 0.000 0.959 234 N CB 0.953 39.463 38.487 0.039 0.000 1.087 234 N HN 0.445 nan 8.380 nan 0.000 0.483 235 P HA 0.019 nan 4.420 nan 0.000 0.249 235 P C 0.154 177.467 177.300 0.021 0.000 1.686 235 P CA 0.051 63.169 63.100 0.030 0.000 0.873 235 P CB -0.076 31.641 31.700 0.028 0.000 1.828 236 T N -0.244 114.321 114.554 0.018 0.000 2.570 236 T HA -0.140 4.210 4.350 0.000 0.000 0.266 236 T C 0.964 175.668 174.700 0.006 0.000 1.071 236 T CA 1.364 63.469 62.100 0.009 0.000 1.172 236 T CB -0.917 67.952 68.868 0.002 0.000 0.864 236 T HN 0.315 nan 8.240 nan 0.000 0.421 237 S N 2.706 118.411 115.700 0.008 0.000 3.184 237 S HA 0.066 4.536 4.470 0.000 0.000 0.376 237 S C 0.221 174.825 174.600 0.008 0.000 1.163 237 S CA 0.078 58.283 58.200 0.008 0.000 1.314 237 S CB -1.268 61.939 63.200 0.012 0.000 0.962 237 S HN 0.619 nan 8.310 nan 0.000 0.543 238 N N 1.350 120.052 118.700 0.004 0.000 4.753 238 N HA -0.173 4.567 4.740 0.000 0.000 0.349 238 N C -0.492 175.019 175.510 0.003 0.000 1.769 238 N CA 0.319 53.371 53.050 0.003 0.000 2.863 238 N CB -0.287 38.203 38.487 0.004 0.000 0.423 238 N HN 0.675 nan 8.380 nan 0.000 0.781 239 D N -0.466 119.934 120.400 0.001 0.000 2.500 239 D HA 0.102 4.742 4.640 0.000 0.000 0.217 239 D C -0.185 176.114 176.300 -0.002 0.000 1.159 239 D CA -0.084 53.916 54.000 -0.001 0.000 0.828 239 D CB 0.365 41.163 40.800 -0.003 0.000 1.039 239 D HN 0.482 nan 8.370 nan 0.000 0.512 240 D N 0.301 120.701 120.400 -0.001 0.000 2.335 240 D HA -0.039 4.601 4.640 0.000 0.000 0.236 240 D C 0.273 176.572 176.300 -0.001 0.000 1.297 240 D CA 0.128 54.128 54.000 -0.001 0.000 0.906 240 D CB 0.828 41.628 40.800 0.000 0.000 1.164 240 D HN -0.249 nan 8.370 nan 0.000 0.469 241 K N 1.344 121.743 120.400 -0.002 0.000 3.077 241 K HA 0.110 4.430 4.320 0.000 0.000 0.269 241 K C 0.425 177.026 176.600 0.001 0.000 0.973 241 K CA 0.073 56.359 56.287 -0.002 0.000 1.162 241 K CB -0.356 32.142 32.500 -0.004 0.000 1.079 241 K HN 0.357 nan 8.250 nan 0.000 0.456 242 I N 0.260 120.832 120.570 0.004 0.000 3.684 242 I HA -0.095 4.075 4.170 0.000 0.000 0.304 242 I C 1.470 177.593 176.117 0.010 0.000 1.278 242 I CA 0.561 61.865 61.300 0.007 0.000 1.272 242 I CB -0.766 37.239 38.000 0.008 0.000 1.029 242 I HN 0.030 nan 8.210 nan 0.000 0.458 243 V N -1.344 118.575 119.914 0.008 0.000 3.241 243 V HA -0.085 4.035 4.120 0.000 0.000 0.269 243 V C 1.846 177.947 176.094 0.012 0.000 1.151 243 V CA 1.292 63.599 62.300 0.011 0.000 1.158 243 V CB -0.677 31.149 31.823 0.006 0.000 0.764 243 V HN 0.149 nan 8.190 nan 0.000 0.508 244 E N -0.194 120.011 120.200 0.010 0.000 2.442 244 E HA 0.132 4.482 4.350 0.000 0.000 0.195 244 E C 1.469 178.078 176.600 0.014 0.000 1.030 244 E CA 0.467 56.873 56.400 0.010 0.000 0.869 244 E CB 0.208 29.912 29.700 0.006 0.000 0.857 244 E HN 0.651 nan 8.360 nan 0.000 0.505 245 L N -0.144 121.089 121.223 0.017 0.000 2.013 245 L HA -0.076 4.264 4.340 0.000 0.000 0.204 245 L C 2.224 179.110 176.870 0.027 0.000 1.081 245 L CA 1.759 56.612 54.840 0.021 0.000 0.751 245 L CB -0.939 41.133 42.059 0.021 0.000 0.901 245 L HN 0.131 nan 8.230 nan 0.000 0.440 246 V N -1.485 118.446 119.914 0.029 0.000 2.380 246 V HA -0.227 3.893 4.120 0.000 0.000 0.251 246 V C 1.776 177.890 176.094 0.033 0.000 1.063 246 V CA 1.692 64.013 62.300 0.036 0.000 1.055 246 V CB -1.295 30.551 31.823 0.039 0.000 0.657 246 V HN 0.497 nan 8.190 nan 0.000 0.455 247 K N -0.158 120.259 120.400 0.028 0.000 2.156 247 K HA 0.057 4.377 4.320 0.000 0.000 0.242 247 K C 1.222 177.834 176.600 0.020 0.000 1.033 247 K CA 0.658 56.959 56.287 0.024 0.000 0.878 247 K CB 0.476 32.988 32.500 0.020 0.000 1.057 247 K HN 0.437 nan 8.250 nan 0.000 0.505 248 E N 0.012 120.221 120.200 0.015 0.000 4.609 248 E HA -0.350 4.000 4.350 0.000 0.000 0.178 248 E C 1.004 177.614 176.600 0.016 0.000 1.274 248 E CA 2.707 59.114 56.400 0.013 0.000 2.344 248 E CB -1.848 27.861 29.700 0.014 0.000 1.833 248 E HN 0.670 nan 8.360 nan 0.000 0.404 249 A N -0.073 122.760 122.820 0.023 0.000 2.015 249 A HA 0.003 4.323 4.320 0.000 0.000 0.219 249 A C 2.312 179.909 177.584 0.023 0.000 1.163 249 A CA 2.152 54.206 52.037 0.027 0.000 0.646 249 A CB -0.443 18.579 19.000 0.037 0.000 0.806 249 A HN 0.361 nan 8.150 nan 0.000 0.448 250 S N -0.934 114.779 115.700 0.023 0.000 2.348 250 S HA -0.072 4.398 4.470 0.000 0.000 0.219 250 S C 2.047 176.653 174.600 0.010 0.000 1.033 250 S CA 1.022 59.234 58.200 0.021 0.000 0.974 250 S CB -0.289 62.927 63.200 0.027 0.000 0.868 250 S HN 0.663 nan 8.310 nan 0.000 0.459 251 R N 1.001 121.506 120.500 0.008 0.000 2.159 251 R HA -0.069 4.271 4.340 0.000 0.000 0.237 251 R C 2.362 178.659 176.300 -0.005 0.000 1.131 251 R CA 1.494 57.593 56.100 -0.001 0.000 0.982 251 R CB -0.317 29.982 30.300 -0.001 0.000 0.868 251 R HN 0.349 nan 8.270 nan 0.000 0.453 252 S N -0.564 115.136 115.700 0.001 0.000 2.446 252 S HA 0.011 4.481 4.470 0.000 0.000 0.225 252 S C 0.739 175.335 174.600 -0.006 0.000 1.016 252 S CA 0.897 59.096 58.200 -0.000 0.000 0.943 252 S CB 0.086 63.291 63.200 0.008 0.000 0.786 252 S HN 0.466 nan 8.310 nan 0.000 0.508 253 N N 0.567 119.263 118.700 -0.008 0.000 2.204 253 N HA 0.320 5.060 4.740 0.000 0.000 0.219 253 N C -1.006 174.496 175.510 -0.013 0.000 1.151 253 N CA -0.136 52.904 53.050 -0.017 0.000 0.867 253 N CB 1.149 39.620 38.487 -0.027 0.000 1.043 253 N HN 0.051 nan 8.380 nan 0.000 0.516 254 S N -1.258 114.435 115.700 -0.012 0.000 2.532 254 S HA 0.299 4.769 4.470 0.000 0.000 0.301 254 S C 0.884 175.469 174.600 -0.025 0.000 1.083 254 S CA -0.679 57.514 58.200 -0.013 0.000 1.025 254 S CB 1.923 65.119 63.200 -0.007 0.000 1.056 254 S HN 0.083 nan 8.310 nan 0.000 0.494 255 T N 1.576 116.113 114.554 -0.029 0.000 2.937 255 T HA 0.129 4.479 4.350 0.000 0.000 0.260 255 T C 0.447 175.114 174.700 -0.056 0.000 1.051 255 T CA 0.663 62.734 62.100 -0.048 0.000 1.141 255 T CB 0.094 68.934 68.868 -0.047 0.000 0.879 255 T HN 0.482 nan 8.240 nan 0.000 0.459 256 S N -0.089 115.590 115.700 -0.035 0.000 2.569 256 S HA 0.692 5.162 4.470 0.000 0.000 0.280 256 S C -1.392 173.196 174.600 -0.020 0.000 1.111 256 S CA -0.788 57.392 58.200 -0.034 0.000 0.887 256 S CB 2.185 65.380 63.200 -0.007 0.000 1.095 256 S HN 0.175 nan 8.310 nan 0.000 0.476 257 L N 2.118 123.327 121.223 -0.023 0.000 2.386 257 L HA 0.716 5.056 4.340 0.000 0.000 0.271 257 L C -1.510 175.362 176.870 0.003 0.000 0.993 257 L CA -0.761 54.076 54.840 -0.005 0.000 0.819 257 L CB 1.927 43.983 42.059 -0.004 0.000 1.294 257 L HN 0.432 nan 8.230 nan 0.000 0.414 258 V N 5.240 125.175 119.914 0.034 0.000 2.380 258 V HA 0.427 4.547 4.120 0.000 0.000 0.286 258 V C -0.178 176.040 176.094 0.207 0.000 1.015 258 V CA -0.434 61.913 62.300 0.078 0.000 0.834 258 V CB 1.627 33.450 31.823 -0.000 0.000 1.009 258 V HN 0.545 nan 8.190 nan 0.000 0.428 259 I N 2.270 122.979 120.570 0.231 0.000 2.530 259 I HA 0.824 4.994 4.170 0.000 0.000 0.297 259 I C 0.446 176.666 176.117 0.172 0.000 1.011 259 I CA -0.505 60.928 61.300 0.221 0.000 1.107 259 I CB 2.364 40.410 38.000 0.076 0.000 1.285 259 I HN 0.550 nan 8.210 nan 0.000 0.436 260 S N 3.169 118.798 115.700 -0.119 0.000 2.593 260 S HA 0.531 5.001 4.470 0.000 0.000 0.269 260 S C 0.315 174.692 174.600 -0.372 0.000 1.334 260 S CA -0.059 57.708 58.200 -0.721 0.000 1.015 260 S CB 1.166 63.744 63.200 -1.036 0.000 0.912 260 S HN 0.903 nan 8.310 nan 0.000 0.541 261 T N -1.981 112.335 114.554 -0.397 0.000 2.841 261 T HA 0.467 4.817 4.350 0.000 0.000 0.276 261 T C 0.060 174.643 174.700 -0.196 0.000 1.003 261 T CA -0.322 61.649 62.100 -0.215 0.000 0.995 261 T CB 0.649 69.426 68.868 -0.152 0.000 1.260 261 T HN 0.560 nan 8.240 nan 0.000 0.581 262 D N -0.413 119.913 120.400 -0.123 0.000 2.363 262 D HA 0.090 4.730 4.640 0.000 0.000 0.220 262 D C 0.413 176.660 176.300 -0.088 0.000 0.994 262 D CA 0.017 53.959 54.000 -0.096 0.000 0.890 262 D CB -0.485 40.277 40.800 -0.063 0.000 0.906 262 D HN 0.308 nan 8.370 nan 0.000 0.530 263 V N 1.920 121.774 119.914 -0.099 0.000 2.370 263 V HA 0.095 4.215 4.120 0.000 0.000 0.279 263 V C 0.060 176.092 176.094 -0.103 0.000 1.029 263 V CA -0.991 61.265 62.300 -0.073 0.000 0.870 263 V CB 1.281 33.076 31.823 -0.046 0.000 0.984 263 V HN 0.030 nan 8.190 nan 0.000 0.451 264 D N 4.049 124.407 120.400 -0.069 0.000 2.493 264 D HA 0.241 4.881 4.640 0.000 0.000 0.240 264 D C 1.288 177.565 176.300 -0.038 0.000 1.142 264 D CA 1.719 55.683 54.000 -0.061 0.000 0.872 264 D CB 1.237 42.036 40.800 -0.001 0.000 1.173 264 D HN 0.976 nan 8.370 nan 0.000 0.467 265 G N 2.509 111.278 108.800 -0.051 0.000 2.199 265 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 265 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 265 G C 0.365 175.289 174.900 0.041 0.000 0.982 265 G CA 0.458 45.580 45.100 0.038 0.000 0.632 265 G HN 0.601 nan 8.290 nan 0.000 0.529 266 E N -0.332 119.793 120.200 -0.125 0.000 2.191 266 E HA 0.572 4.922 4.350 0.000 0.000 0.278 266 E C -0.697 175.751 176.600 -0.254 0.000 0.972 266 E CA -1.087 55.277 56.400 -0.060 0.000 0.804 266 E CB 0.726 30.398 29.700 -0.046 0.000 1.110 266 E HN 0.286 nan 8.360 nan 0.000 0.394 267 W N 1.865 123.152 121.300 -0.022 0.000 2.950 267 W HA 0.345 5.005 4.660 0.000 0.000 0.340 267 W C -0.578 175.912 176.519 -0.049 0.000 1.139 267 W CA -0.657 56.669 57.345 -0.032 0.000 1.188 267 W CB 1.623 31.062 29.460 -0.035 0.000 1.426 267 W HN 0.416 nan 8.180 nan 0.000 0.531 268 Q N 1.148 121.047 119.800 0.165 0.000 2.316 268 Q HA 0.667 5.007 4.340 0.000 0.000 0.264 268 Q C -1.416 174.566 176.000 -0.030 0.000 0.987 268 Q CA -0.580 55.238 55.803 0.024 0.000 0.852 268 Q CB 1.888 30.623 28.738 -0.004 0.000 1.287 268 Q HN 0.386 nan 8.270 nan 0.000 0.448 269 V N 5.146 124.929 119.914 -0.218 0.000 2.370 269 V HA 0.396 4.516 4.120 0.000 0.000 0.283 269 V C -0.755 175.179 176.094 -0.267 0.000 1.023 269 V CA -0.771 61.352 62.300 -0.296 0.000 0.857 269 V CB 1.313 32.748 31.823 -0.647 0.000 0.985 269 V HN 0.656 nan 8.190 nan 0.000 0.443 270 L N 4.677 125.814 121.223 -0.142 0.000 2.325 270 L HA 0.639 4.979 4.340 0.000 0.000 0.281 270 L C 0.096 176.902 176.870 -0.106 0.000 1.004 270 L CA 0.118 54.891 54.840 -0.111 0.000 0.823 270 L CB 1.496 43.514 42.059 -0.068 0.000 1.236 270 L HN 0.796 nan 8.230 nan 0.000 0.415 271 T N 3.133 117.610 114.554 -0.128 0.000 2.861 271 T HA 0.548 4.898 4.350 0.000 0.000 0.287 271 T C -0.199 174.370 174.700 -0.219 0.000 1.003 271 T CA -0.772 61.234 62.100 -0.156 0.000 0.977 271 T CB 1.326 70.099 68.868 -0.158 0.000 0.996 271 T HN 0.578 nan 8.240 nan 0.000 0.448 272 R N 3.312 123.686 120.500 -0.210 0.000 2.210 272 R HA 0.293 4.633 4.340 0.000 0.000 0.338 272 R C 1.563 177.635 176.300 -0.380 0.000 1.062 272 R CA -0.102 55.862 56.100 -0.227 0.000 0.902 272 R CB 0.634 30.848 30.300 -0.144 0.000 1.050 272 R HN 0.897 nan 8.270 nan 0.000 0.461 273 T N -0.793 113.459 114.554 -0.503 0.000 3.113 273 T HA 0.203 4.553 4.350 0.000 0.000 0.256 273 T C 0.899 175.346 174.700 -0.422 0.000 1.131 273 T CA 0.288 61.903 62.100 -0.810 0.000 1.074 273 T CB 0.319 68.634 68.868 -0.921 0.000 0.944 273 T HN 0.704 nan 8.240 nan 0.000 0.516 274 G N 0.433 109.088 108.800 -0.241 0.000 2.336 274 G HA2 0.238 4.198 3.960 0.000 0.000 0.300 274 G HA3 0.238 4.198 3.960 0.000 0.000 0.300 274 G C -1.657 173.197 174.900 -0.076 0.000 1.375 274 G CA -0.974 44.045 45.100 -0.134 0.000 0.885 274 G HN 0.293 nan 8.290 nan 0.000 0.599 275 E N 0.164 120.337 120.200 -0.045 0.000 2.491 275 E HA 0.369 4.719 4.350 0.000 0.000 0.250 275 E C 1.480 178.082 176.600 0.003 0.000 1.061 275 E CA 1.308 57.700 56.400 -0.012 0.000 0.942 275 E CB -0.326 29.376 29.700 0.004 0.000 0.957 275 E HN 2.213 nan 8.360 nan 0.000 0.480 276 G N 3.616 112.424 108.800 0.013 0.000 2.168 276 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 276 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 276 G C 0.011 174.926 174.900 0.025 0.000 0.977 276 G CA 0.430 45.550 45.100 0.033 0.000 0.659 276 G HN 0.424 nan 8.290 nan 0.000 0.533 277 L N -0.006 121.220 121.223 0.004 0.000 2.488 277 L HA 0.497 4.837 4.340 0.000 0.000 0.249 277 L C 1.224 178.092 176.870 -0.003 0.000 1.151 277 L CA -0.486 54.366 54.840 0.020 0.000 0.806 277 L CB 0.272 42.337 42.059 0.010 0.000 1.261 277 L HN 0.329 nan 8.230 nan 0.000 0.484 278 Q N 0.482 120.294 119.800 0.020 0.000 2.373 278 Q HA 0.201 4.541 4.340 0.000 0.000 0.255 278 Q C -0.271 175.692 176.000 -0.061 0.000 0.980 278 Q CA -0.077 55.726 55.803 0.001 0.000 0.882 278 Q CB 0.729 29.493 28.738 0.043 0.000 1.249 278 Q HN 0.287 nan 8.270 nan 0.000 0.438 279 R N 3.183 123.649 120.500 -0.057 0.000 2.221 279 R HA 0.324 4.664 4.340 0.000 0.000 0.327 279 R C -0.930 175.329 176.300 -0.069 0.000 1.033 279 R CA -0.238 55.809 56.100 -0.089 0.000 0.887 279 R CB 0.305 30.566 30.300 -0.067 0.000 1.057 279 R HN 0.544 nan 8.270 nan 0.000 0.455 280 L N 2.249 123.414 121.223 -0.096 0.000 2.387 280 L HA 0.520 4.860 4.340 0.000 0.000 0.266 280 L C 0.362 177.202 176.870 -0.049 0.000 1.059 280 L CA -0.677 54.138 54.840 -0.041 0.000 0.801 280 L CB 1.878 43.929 42.059 -0.013 0.000 1.223 280 L HN 0.623 nan 8.230 nan 0.000 0.456 281 T N 0.419 114.963 114.554 -0.017 0.000 2.956 281 T HA 0.509 4.859 4.350 0.000 0.000 0.312 281 T C -1.306 173.386 174.700 -0.013 0.000 1.151 281 T CA -0.510 61.553 62.100 -0.061 0.000 1.024 281 T CB 0.821 69.661 68.868 -0.047 0.000 1.140 281 T HN 0.859 nan 8.240 nan 0.000 0.473 282 H N 0.695 119.687 119.070 -0.131 0.000 3.008 282 H HA 0.632 5.188 4.556 -0.000 0.000 0.354 282 H C -1.452 173.818 175.328 -0.097 0.000 1.252 282 H CA -0.790 55.154 56.048 -0.173 0.000 1.117 282 H CB 1.343 30.789 29.762 -0.526 0.000 1.857 282 H HN 0.528 nan 8.280 nan 0.000 0.547 283 T N 1.692 116.316 114.554 0.117 0.000 2.925 283 T HA 0.475 4.825 4.350 0.000 0.000 0.285 283 T C -0.533 174.299 174.700 0.219 0.000 1.021 283 T CA -0.673 61.493 62.100 0.110 0.000 1.042 283 T CB 1.290 70.217 68.868 0.099 0.000 1.037 283 T HN 0.254 nan 8.240 nan 0.000 0.481 284 L N 2.751 124.093 121.223 0.198 0.000 2.386 284 L HA 0.479 4.819 4.340 0.000 0.000 0.271 284 L C -0.647 176.336 176.870 0.188 0.000 0.993 284 L CA -0.562 54.413 54.840 0.225 0.000 0.819 284 L CB 2.086 44.280 42.059 0.225 0.000 1.294 284 L HN 0.489 nan 8.230 nan 0.000 0.414 285 Q N 1.908 121.785 119.800 0.129 0.000 2.309 285 Q HA 0.808 5.148 4.340 0.000 0.000 0.264 285 Q C -0.291 175.574 176.000 -0.226 0.000 1.008 285 Q CA -0.475 55.360 55.803 0.052 0.000 0.853 285 Q CB 2.320 31.157 28.738 0.166 0.000 1.314 285 Q HN 0.750 nan 8.270 nan 0.000 0.448 286 T N -2.171 112.215 114.554 -0.279 0.000 2.841 286 T HA 0.869 5.219 4.350 0.000 0.000 0.296 286 T C -0.653 173.838 174.700 -0.350 0.000 1.166 286 T CA -0.714 61.105 62.100 -0.469 0.000 1.007 286 T CB 1.734 70.484 68.868 -0.197 0.000 1.253 286 T HN 0.609 nan 8.240 nan 0.000 0.511 287 S N -0.078 115.446 115.700 -0.294 0.000 2.547 287 S HA 0.629 5.099 4.470 0.000 0.000 0.270 287 S C -1.808 172.711 174.600 -0.134 0.000 1.150 287 S CA -1.042 57.111 58.200 -0.079 0.000 0.850 287 S CB 0.593 63.910 63.200 0.194 0.000 1.118 287 S HN 0.735 nan 8.310 nan 0.000 0.461 288 Y N 0.759 121.106 120.300 0.078 0.000 2.307 288 Y HA 0.714 5.264 4.550 0.000 0.000 0.324 288 Y C 1.282 177.214 175.900 0.054 0.000 1.238 288 Y CA 0.784 58.921 58.100 0.061 0.000 1.280 288 Y CB 1.366 39.857 38.460 0.053 0.000 1.248 288 Y HN 1.120 nan 8.280 nan 0.000 0.508 289 G N 0.289 109.227 108.800 0.230 0.000 3.211 289 G HA2 0.293 4.253 3.960 0.000 0.000 0.167 289 G HA3 0.293 4.253 3.960 0.000 0.000 0.167 289 G C -1.151 173.797 174.900 0.080 0.000 1.212 289 G CA -0.749 44.425 45.100 0.123 0.000 0.928 289 G HN 0.531 nan 8.290 nan 0.000 0.607 290 E N -0.285 119.918 120.200 0.004 0.000 2.366 290 E HA 0.244 4.594 4.350 0.000 0.000 0.266 290 E C -0.225 176.330 176.600 -0.074 0.000 1.051 290 E CA -0.378 55.939 56.400 -0.140 0.000 0.884 290 E CB 0.140 29.683 29.700 -0.261 0.000 1.006 290 E HN 0.553 nan 8.360 nan 0.000 0.417 291 H N 2.190 121.278 119.070 0.030 0.000 2.820 291 H HA -0.167 4.389 4.556 0.000 0.000 0.295 291 H C 0.069 175.416 175.328 0.031 0.000 1.187 291 H CA 0.863 56.921 56.048 0.018 0.000 1.144 291 H CB -2.052 27.718 29.762 0.015 0.000 1.354 291 H HN 0.585 nan 8.280 nan 0.000 0.395 292 S N -2.669 113.100 115.700 0.115 0.000 3.561 292 S HA -0.175 4.295 4.470 0.000 0.000 0.318 292 S C 0.762 175.550 174.600 0.313 0.000 1.181 292 S CA 0.684 58.968 58.200 0.141 0.000 0.916 292 S CB -1.232 61.980 63.200 0.021 0.000 0.966 292 S HN 0.382 nan 8.310 nan 0.000 0.550 293 V N 2.502 122.562 119.914 0.244 0.000 2.508 293 V HA 0.255 4.375 4.120 0.000 0.000 0.281 293 V C 0.611 176.808 176.094 0.171 0.000 1.041 293 V CA -0.128 62.279 62.300 0.177 0.000 1.016 293 V CB 1.236 33.131 31.823 0.120 0.000 0.984 293 V HN 0.476 nan 8.190 nan 0.000 0.478 294 L N 5.313 126.574 121.223 0.064 0.000 2.325 294 L HA 0.584 4.924 4.340 0.000 0.000 0.279 294 L C 0.032 176.843 176.870 -0.098 0.000 1.054 294 L CA 0.319 55.074 54.840 -0.141 0.000 0.804 294 L CB 1.873 43.781 42.059 -0.253 0.000 1.200 294 L HN 0.692 nan 8.230 nan 0.000 0.436 295 T N 5.530 120.016 114.554 -0.113 0.000 2.848 295 T HA 0.526 4.876 4.350 0.000 0.000 0.285 295 T C -0.039 174.607 174.700 -0.090 0.000 0.995 295 T CA -0.319 61.761 62.100 -0.032 0.000 0.970 295 T CB 1.532 70.445 68.868 0.075 0.000 0.976 295 T HN 0.380 nan 8.240 nan 0.000 0.441 296 I N 4.281 124.848 120.570 -0.006 0.000 2.304 296 I HA 0.235 4.405 4.170 0.000 0.000 0.291 296 I C 0.294 176.514 176.117 0.172 0.000 1.018 296 I CA -0.920 60.391 61.300 0.019 0.000 1.260 296 I CB 0.489 38.571 38.000 0.137 0.000 1.390 296 I HN 0.540 nan 8.210 nan 0.000 0.475 297 H N 4.051 123.188 119.070 0.111 0.000 2.790 297 H HA 0.208 4.764 4.556 -0.000 0.000 0.358 297 H C 0.282 175.632 175.328 0.036 0.000 1.103 297 H CA -0.289 55.801 56.048 0.070 0.000 1.426 297 H CB 0.545 30.340 29.762 0.055 0.000 1.424 297 H HN 0.551 nan 8.280 nan 0.000 0.599 298 T N -0.875 113.732 114.554 0.088 0.000 2.848 298 T HA 0.454 4.804 4.350 0.000 0.000 0.285 298 T C 0.365 175.032 174.700 -0.054 0.000 0.995 298 T CA -0.997 61.054 62.100 -0.082 0.000 0.970 298 T CB 1.262 69.948 68.868 -0.303 0.000 0.976 298 T HN 0.590 nan 8.240 nan 0.000 0.441 299 S N 1.723 117.390 115.700 -0.054 0.000 2.611 299 S HA 0.682 5.152 4.470 0.000 0.000 0.252 299 S C 0.322 174.881 174.600 -0.069 0.000 1.369 299 S CA 0.067 58.239 58.200 -0.046 0.000 0.975 299 S CB -0.071 63.103 63.200 -0.044 0.000 0.937 299 S HN 1.646 nan 8.310 nan 0.000 0.584 300 K N 0.000 120.367 120.400 -0.055 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543