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 2c86_1_B DATA FIRST_RESID 27 DATA SEQUENCE HMSSGNASWF QAIKAKKLNT PPPKFEGSGV PDNENIKPSQ QHGYWRRQAR DATA SEQUENCE FKPGKGGRCP VPDAWYFYYT GTGPAADLNW GDTQDGIVWV AAKGADTKSR DATA SEQUENCE SNQGTRDPDK FDQYPLRFSD GGPDGNFRWD FIPL 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 27 H HA 0.000 nan 4.556 nan 0.000 0.296 27 H C 0.000 175.313 175.328 -0.026 0.000 0.993 27 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 27 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 28 M N 2.317 121.977 119.600 0.100 0.000 2.821 28 M HA 0.318 4.789 4.480 -0.014 0.000 0.305 28 M C 0.917 177.210 176.300 -0.012 0.000 1.466 28 M CA 0.690 56.009 55.300 0.032 0.000 1.526 28 M CB -0.395 32.213 32.600 0.013 0.000 1.321 28 M HN 0.495 nan 8.290 nan 0.000 0.492 29 S N 3.183 118.870 115.700 -0.022 0.000 3.961 29 S HA -0.190 4.271 4.470 -0.014 0.000 0.627 29 S C 0.847 175.415 174.600 -0.054 0.000 2.148 29 S CA 1.443 59.616 58.200 -0.046 0.000 4.099 29 S CB -1.050 62.113 63.200 -0.062 0.000 0.219 29 S HN 0.736 nan 8.310 nan 0.000 0.744 30 S N 1.884 117.543 115.700 -0.070 0.000 2.685 30 S HA 0.460 4.921 4.470 -0.014 0.000 0.240 30 S C 1.160 175.717 174.600 -0.073 0.000 0.967 30 S CA 0.920 59.078 58.200 -0.071 0.000 1.009 30 S CB -0.275 62.876 63.200 -0.081 0.000 0.776 30 S HN 2.047 nan 8.310 nan 0.000 0.467 31 G N 3.165 111.928 108.800 -0.061 0.000 2.221 31 G HA2 -0.283 3.669 3.960 -0.014 0.000 0.265 31 G HA3 -0.283 3.669 3.960 -0.014 0.000 0.265 31 G C -0.219 174.620 174.900 -0.102 0.000 1.041 31 G CA 0.018 45.079 45.100 -0.064 0.000 0.807 31 G HN 0.677 nan 8.290 nan 0.000 0.502 32 N N 0.003 118.639 118.700 -0.107 0.000 3.034 32 N HA 0.579 5.311 4.740 -0.014 0.000 0.265 32 N C 0.220 175.687 175.510 -0.071 0.000 1.166 32 N CA 0.091 53.069 53.050 -0.121 0.000 1.081 32 N CB 0.989 39.370 38.487 -0.177 0.000 1.378 32 N HN 0.796 nan 8.380 nan 0.000 0.520 33 A N 0.443 123.193 122.820 -0.116 0.000 2.301 33 A HA 0.498 4.809 4.320 -0.014 0.000 0.298 33 A C 0.546 178.011 177.584 -0.197 0.000 1.185 33 A CA -0.744 51.207 52.037 -0.144 0.000 0.830 33 A CB 0.459 19.378 19.000 -0.135 0.000 1.112 33 A HN 0.521 nan 8.150 nan 0.000 0.508 34 S N 1.457 116.989 115.700 -0.280 0.000 2.568 34 S HA 0.031 4.492 4.470 -0.014 0.000 0.282 34 S C 0.897 175.317 174.600 -0.299 0.000 1.338 34 S CA 0.007 57.901 58.200 -0.510 0.000 1.045 34 S CB 0.014 62.877 63.200 -0.563 0.000 0.873 34 S HN 0.687 nan 8.310 nan 0.000 0.516 35 W N 2.783 123.845 121.300 -0.397 0.000 2.363 35 W HA 0.079 4.732 4.660 -0.012 0.000 0.296 35 W C 0.194 176.369 176.519 -0.573 0.000 1.212 35 W CA -0.070 56.938 57.345 -0.562 0.000 1.260 35 W CB 0.079 29.012 29.460 -0.878 0.000 1.131 35 W HN 0.537 nan 8.180 nan 0.000 0.530 36 F N 0.375 120.436 119.950 0.186 0.000 2.522 36 F HA 0.200 4.719 4.527 -0.014 0.000 0.324 36 F C 0.529 176.448 175.800 0.197 0.000 1.077 36 F CA -1.591 56.514 58.000 0.176 0.000 0.944 36 F CB 0.752 39.769 39.000 0.029 0.000 1.175 36 F HN -0.248 nan 8.300 nan 0.000 0.468 37 Q N 1.678 121.723 119.800 0.408 0.000 2.369 37 Q HA 0.378 4.709 4.340 -0.014 0.000 0.295 37 Q C -0.477 175.665 176.000 0.238 0.000 1.075 37 Q CA -0.452 55.537 55.803 0.311 0.000 0.941 37 Q CB 0.587 29.490 28.738 0.274 0.000 1.260 37 Q HN 0.714 nan 8.270 nan 0.000 0.417 38 A N 3.823 126.702 122.820 0.099 0.000 2.401 38 A HA 0.416 4.727 4.320 -0.014 0.000 0.259 38 A C 0.387 177.955 177.584 -0.026 0.000 1.103 38 A CA -0.880 51.064 52.037 -0.155 0.000 0.789 38 A CB -0.032 18.504 19.000 -0.774 0.000 1.035 38 A HN 0.776 nan 8.150 nan 0.000 0.491 39 I N 0.174 120.687 120.570 -0.095 0.000 2.648 39 I HA 0.287 4.449 4.170 -0.014 0.000 0.284 39 I C -0.065 176.081 176.117 0.049 0.000 1.153 39 I CA -0.214 61.029 61.300 -0.094 0.000 1.426 39 I CB 0.364 38.092 38.000 -0.453 0.000 1.381 39 I HN 0.388 nan 8.210 nan 0.000 0.571 40 K N 5.084 125.603 120.400 0.198 0.000 2.156 40 K HA 0.677 4.989 4.320 -0.014 0.000 0.254 40 K C -0.339 176.493 176.600 0.386 0.000 0.950 40 K CA -0.729 55.697 56.287 0.231 0.000 0.849 40 K CB 2.014 34.608 32.500 0.158 0.000 1.100 40 K HN 0.824 nan 8.250 nan 0.000 0.434 41 A N 2.129 125.167 122.820 0.364 0.000 2.351 41 A HA 0.142 4.453 4.320 -0.014 0.000 0.257 41 A C 0.955 178.495 177.584 -0.074 0.000 1.087 41 A CA -0.072 51.977 52.037 0.019 0.000 0.798 41 A CB 0.380 19.360 19.000 -0.033 0.000 1.033 41 A HN 0.753 nan 8.150 nan 0.000 0.488 42 K N 0.788 121.059 120.400 -0.215 0.000 1.992 42 K HA 0.016 4.327 4.320 -0.014 0.000 0.210 42 K C 0.495 177.033 176.600 -0.103 0.000 1.036 42 K CA 0.884 57.095 56.287 -0.127 0.000 0.946 42 K CB -0.163 32.247 32.500 -0.150 0.000 0.742 42 K HN 0.590 nan 8.250 nan 0.000 0.442 43 K N 0.980 121.300 120.400 -0.133 0.000 2.267 43 K HA 0.299 4.611 4.320 -0.014 0.000 0.236 43 K C 0.743 177.287 176.600 -0.093 0.000 1.030 43 K CA -0.491 55.739 56.287 -0.095 0.000 0.930 43 K CB 0.789 33.235 32.500 -0.089 0.000 1.182 43 K HN -0.044 nan 8.250 nan 0.000 0.474 44 L N 1.107 122.292 121.223 -0.064 0.000 2.420 44 L HA -0.020 4.312 4.340 -0.014 0.000 0.198 44 L C 0.468 177.309 176.870 -0.049 0.000 1.165 44 L CA -0.119 54.692 54.840 -0.049 0.000 0.863 44 L CB -0.110 41.928 42.059 -0.035 0.000 1.371 44 L HN 0.595 nan 8.230 nan 0.000 0.536 45 N N 0.771 119.456 118.700 -0.024 0.000 2.844 45 N HA -0.154 4.578 4.740 -0.014 0.000 0.298 45 N C -1.031 174.467 175.510 -0.021 0.000 1.063 45 N CA 0.757 53.802 53.050 -0.008 0.000 0.818 45 N CB -0.972 37.511 38.487 -0.006 0.000 0.971 45 N HN 0.546 nan 8.380 nan 0.000 0.596 46 T N 1.744 116.295 114.554 -0.006 0.000 2.809 46 T HA 0.395 4.736 4.350 -0.014 0.000 0.284 46 T C -1.944 172.794 174.700 0.064 0.000 0.992 46 T CA -1.202 60.863 62.100 -0.058 0.000 0.957 46 T CB 2.437 71.190 68.868 -0.192 0.000 0.942 46 T HN 0.086 nan 8.240 nan 0.000 0.439 47 P HA 0.137 nan 4.420 nan 0.000 0.270 47 P C -2.561 174.855 177.300 0.194 0.000 1.216 47 P CA -1.099 62.064 63.100 0.104 0.000 0.788 47 P CB -0.570 31.152 31.700 0.036 0.000 0.883 48 P HA 0.161 nan 4.420 nan 0.000 0.269 48 P C -2.475 174.608 177.300 -0.361 0.000 1.215 48 P CA -1.201 61.779 63.100 -0.200 0.000 0.780 48 P CB -1.104 30.548 31.700 -0.080 0.000 0.898 49 P HA 0.086 nan 4.420 nan 0.000 0.265 49 P C -0.087 176.882 177.300 -0.551 0.000 1.193 49 P CA 0.602 63.121 63.100 -0.968 0.000 0.765 49 P CB 0.344 31.036 31.700 -1.681 0.000 0.823 50 K N 2.443 122.553 120.400 -0.484 0.000 2.156 50 K HA 0.574 4.886 4.320 -0.014 0.000 0.250 50 K C -0.713 175.566 176.600 -0.535 0.000 0.955 50 K CA -0.454 55.666 56.287 -0.279 0.000 0.855 50 K CB 1.142 33.561 32.500 -0.135 0.000 1.101 50 K HN 0.324 nan 8.250 nan 0.000 0.434 51 F N 0.730 120.610 119.950 -0.118 0.000 2.547 51 F HA 0.185 4.704 4.527 -0.015 0.000 0.316 51 F C 0.116 175.885 175.800 -0.052 0.000 1.121 51 F CA -0.803 57.121 58.000 -0.126 0.000 0.911 51 F CB 1.948 40.910 39.000 -0.064 0.000 1.179 51 F HN 0.410 nan 8.300 nan 0.000 0.443 52 E N 2.445 122.694 120.200 0.080 0.000 2.238 52 E HA 0.375 4.716 4.350 -0.014 0.000 0.264 52 E C 0.836 177.527 176.600 0.152 0.000 1.136 52 E CA 0.843 57.292 56.400 0.082 0.000 0.929 52 E CB 0.316 30.033 29.700 0.028 0.000 1.010 52 E HN 0.873 nan 8.360 nan 0.000 0.440 53 G N 2.927 111.818 108.800 0.150 0.000 2.557 53 G HA2 -0.467 3.484 3.960 -0.014 0.000 0.292 53 G HA3 -0.467 3.484 3.960 -0.014 0.000 0.292 53 G C 1.132 176.151 174.900 0.199 0.000 1.162 53 G CA 0.368 45.562 45.100 0.156 0.000 0.964 53 G HN 0.571 nan 8.290 nan 0.000 0.541 54 S N 0.630 116.456 115.700 0.210 0.000 2.404 54 S HA 0.220 4.681 4.470 -0.014 0.000 0.216 54 S C 2.508 177.228 174.600 0.201 0.000 1.039 54 S CA 3.603 61.925 58.200 0.204 0.000 1.062 54 S CB -0.969 62.333 63.200 0.171 0.000 1.046 54 S HN 2.897 nan 8.310 nan 0.000 0.415 55 G N -0.641 108.345 108.800 0.310 0.000 2.157 55 G HA2 -0.173 3.778 3.960 -0.014 0.000 0.239 55 G HA3 -0.173 3.778 3.960 -0.014 0.000 0.239 55 G C -0.040 174.891 174.900 0.052 0.000 0.982 55 G CA 0.140 45.201 45.100 -0.066 0.000 0.650 55 G HN 0.961 nan 8.290 nan 0.000 0.527 56 V N 1.769 121.674 119.914 -0.014 0.000 2.398 56 V HA 0.538 4.650 4.120 -0.014 0.000 0.286 56 V C -1.736 173.888 176.094 -0.784 0.000 1.026 56 V CA -1.803 60.296 62.300 -0.335 0.000 0.868 56 V CB 1.804 33.580 31.823 -0.078 0.000 0.982 56 V HN 0.114 nan 8.190 nan 0.000 0.443 57 P HA 0.178 nan 4.420 nan 0.000 0.272 57 P C -0.769 176.026 177.300 -0.841 0.000 1.223 57 P CA -0.428 61.867 63.100 -1.342 0.000 0.784 57 P CB 0.464 31.094 31.700 -1.783 0.000 0.923 58 D N 1.891 121.903 120.400 -0.648 0.000 2.342 58 D HA 0.097 4.729 4.640 -0.014 0.000 0.260 58 D C -0.007 176.196 176.300 -0.161 0.000 1.278 58 D CA 0.801 54.615 54.000 -0.310 0.000 0.910 58 D CB -0.466 40.218 40.800 -0.193 0.000 1.079 58 D HN 0.164 nan 8.370 nan 0.000 0.496 59 N N 1.837 120.488 118.700 -0.082 0.000 2.284 59 N HA 0.098 4.830 4.740 -0.014 0.000 0.300 59 N C 0.592 176.079 175.510 -0.039 0.000 1.047 59 N CA -0.423 52.632 53.050 0.008 0.000 0.821 59 N CB 1.586 40.120 38.487 0.078 0.000 1.337 59 N HN 0.087 nan 8.380 nan 0.000 0.482 60 E N 1.122 121.302 120.200 -0.033 0.000 2.127 60 E HA 0.055 4.396 4.350 -0.014 0.000 0.191 60 E C 0.195 176.757 176.600 -0.063 0.000 0.964 60 E CA 0.653 57.031 56.400 -0.036 0.000 0.832 60 E CB -0.156 29.537 29.700 -0.011 0.000 0.790 60 E HN 0.528 nan 8.360 nan 0.000 0.465 61 N N 1.315 119.959 118.700 -0.093 0.000 2.586 61 N HA 0.003 4.734 4.740 -0.014 0.000 0.206 61 N C -0.061 175.358 175.510 -0.151 0.000 1.377 61 N CA 0.510 53.486 53.050 -0.123 0.000 0.871 61 N CB 0.154 38.539 38.487 -0.170 0.000 1.107 61 N HN 0.224 nan 8.380 nan 0.000 0.462 62 I N 1.147 121.639 120.570 -0.130 0.000 2.571 62 I HA 0.089 4.251 4.170 -0.014 0.000 0.289 62 I C -0.341 175.714 176.117 -0.103 0.000 1.115 62 I CA -1.069 60.140 61.300 -0.152 0.000 1.045 62 I CB 2.007 39.881 38.000 -0.210 0.000 1.238 62 I HN -0.114 nan 8.210 nan 0.000 0.424 63 K N 6.383 126.726 120.400 -0.095 0.000 2.339 63 K HA 0.320 4.632 4.320 -0.014 0.000 0.286 63 K C -2.269 174.299 176.600 -0.053 0.000 1.050 63 K CA -1.432 54.817 56.287 -0.063 0.000 0.956 63 K CB 0.730 33.199 32.500 -0.052 0.000 0.990 63 K HN 0.161 nan 8.250 nan 0.000 0.475 64 P HA -0.367 nan 4.420 nan 0.000 0.227 64 P C 1.305 178.604 177.300 -0.003 0.000 1.154 64 P CA 2.238 65.328 63.100 -0.018 0.000 0.879 64 P CB -0.026 31.664 31.700 -0.016 0.000 0.779 65 S N -1.490 114.206 115.700 -0.007 0.000 2.371 65 S HA -0.158 4.303 4.470 -0.014 0.000 0.224 65 S C 1.930 176.570 174.600 0.068 0.000 1.029 65 S CA 0.841 59.050 58.200 0.014 0.000 0.978 65 S CB -1.060 62.138 63.200 -0.003 0.000 0.833 65 S HN 0.268 nan 8.310 nan 0.000 0.466 66 Q N 0.474 120.271 119.800 -0.006 0.000 2.432 66 Q HA 0.159 4.491 4.340 -0.014 0.000 0.205 66 Q C 0.233 176.108 176.000 -0.209 0.000 0.945 66 Q CA 0.215 55.956 55.803 -0.104 0.000 0.924 66 Q CB -0.000 28.629 28.738 -0.182 0.000 1.016 66 Q HN 0.483 nan 8.270 nan 0.000 0.503 67 Q N 1.925 121.706 119.800 -0.030 0.000 2.546 67 Q HA -0.019 4.312 4.340 -0.014 0.000 0.237 67 Q C -0.857 175.275 176.000 0.220 0.000 1.333 67 Q CA 0.783 56.615 55.803 0.049 0.000 0.877 67 Q CB -0.582 28.179 28.738 0.038 0.000 1.629 67 Q HN 0.455 nan 8.270 nan 0.000 0.549 68 H N -2.037 117.239 119.070 0.343 0.000 2.950 68 H HA 0.767 5.314 4.556 -0.015 0.000 0.307 68 H C -0.162 175.591 175.328 0.709 0.000 1.403 68 H CA -0.504 55.846 56.048 0.504 0.000 1.145 68 H CB 0.833 30.787 29.762 0.319 0.000 1.844 68 H HN 0.405 nan 8.280 nan 0.000 0.515 69 G N -0.759 108.621 108.800 0.968 0.000 2.356 69 G HA2 0.354 4.305 3.960 -0.014 0.000 0.266 69 G HA3 0.354 4.305 3.960 -0.014 0.000 0.266 69 G C -2.009 173.245 174.900 0.590 0.000 1.312 69 G CA -0.484 45.013 45.100 0.662 0.000 0.922 69 G HN 1.224 nan 8.290 nan 0.000 0.480 70 Y N -2.464 117.680 120.300 -0.259 0.000 2.588 70 Y HA 0.803 5.344 4.550 -0.015 0.000 0.343 70 Y C -1.326 174.351 175.900 -0.373 0.000 1.065 70 Y CA -2.095 55.790 58.100 -0.359 0.000 1.038 70 Y CB 1.241 39.154 38.460 -0.911 0.000 1.297 70 Y HN 0.647 nan 8.280 nan 0.000 0.467 71 W N 2.195 123.510 121.300 0.025 0.000 2.516 71 W HA 0.729 5.381 4.660 -0.014 0.000 0.343 71 W C -0.274 176.449 176.519 0.341 0.000 1.094 71 W CA -0.826 56.635 57.345 0.192 0.000 1.250 71 W CB 1.766 31.432 29.460 0.343 0.000 1.308 71 W HN 0.541 nan 8.180 nan 0.000 0.588 72 R N 3.148 123.970 120.500 0.538 0.000 2.500 72 R HA 0.271 4.602 4.340 -0.014 0.000 0.299 72 R C -0.327 175.819 176.300 -0.257 0.000 1.038 72 R CA -0.889 55.305 56.100 0.157 0.000 0.903 72 R CB 1.078 31.502 30.300 0.207 0.000 1.177 72 R HN 0.639 nan 8.270 nan 0.000 0.455 73 R N 3.191 122.989 120.500 -1.170 0.000 2.502 73 R HA -0.095 4.236 4.340 -0.014 0.000 0.292 73 R C -0.885 175.113 176.300 -0.504 0.000 0.998 73 R CA 0.636 55.874 56.100 -1.437 0.000 1.056 73 R CB 0.656 30.039 30.300 -1.527 0.000 0.939 73 R HN 0.612 nan 8.270 nan 0.000 0.411 74 Q N 3.731 123.364 119.800 -0.279 0.000 2.464 74 Q HA 0.341 4.672 4.340 -0.014 0.000 0.256 74 Q C -1.229 174.737 176.000 -0.056 0.000 1.020 74 Q CA -0.353 55.420 55.803 -0.050 0.000 0.716 74 Q CB 1.714 30.546 28.738 0.156 0.000 1.230 74 Q HN 0.748 nan 8.270 nan 0.000 0.494 75 A N 4.249 127.016 122.820 -0.089 0.000 2.546 75 A HA 0.298 4.609 4.320 -0.014 0.000 0.243 75 A C -0.282 177.176 177.584 -0.210 0.000 1.063 75 A CA 0.252 52.193 52.037 -0.160 0.000 0.757 75 A CB 0.234 19.158 19.000 -0.127 0.000 0.991 75 A HN 0.816 nan 8.150 nan 0.000 0.503 76 R N 0.655 120.917 120.500 -0.396 0.000 2.856 76 R HA 0.819 5.151 4.340 -0.014 0.000 0.258 76 R C -1.318 174.539 176.300 -0.739 0.000 1.066 76 R CA -0.480 55.438 56.100 -0.302 0.000 1.045 76 R CB 1.215 31.459 30.300 -0.093 0.000 1.178 76 R HN 0.637 nan 8.270 nan 0.000 0.499 77 F N -0.649 119.325 119.950 0.040 0.000 2.824 77 F HA 0.522 5.040 4.527 -0.015 0.000 0.330 77 F C 0.103 175.922 175.800 0.033 0.000 1.175 77 F CA -0.937 57.082 58.000 0.032 0.000 0.974 77 F CB 1.603 40.618 39.000 0.025 0.000 1.430 77 F HN 0.083 nan 8.300 nan 0.000 0.507 78 K N -0.053 120.494 120.400 0.244 0.000 2.409 78 K HA 0.523 4.834 4.320 -0.014 0.000 0.252 78 K C -2.883 173.785 176.600 0.114 0.000 1.036 78 K CA -2.041 54.330 56.287 0.139 0.000 0.871 78 K CB 2.020 34.577 32.500 0.095 0.000 1.374 78 K HN 0.119 nan 8.250 nan 0.000 0.459 79 P HA 0.073 nan 4.420 nan 0.000 0.266 79 P C -0.811 176.518 177.300 0.048 0.000 1.215 79 P CA -0.117 63.014 63.100 0.051 0.000 0.763 79 P CB 0.533 32.257 31.700 0.040 0.000 0.806 80 G N 3.128 111.951 108.800 0.039 0.000 2.372 80 G HA2 0.225 4.176 3.960 -0.014 0.000 0.323 80 G HA3 0.225 4.176 3.960 -0.014 0.000 0.323 80 G C 0.831 175.745 174.900 0.024 0.000 1.152 80 G CA -0.661 44.461 45.100 0.038 0.000 0.906 80 G HN 0.226 nan 8.290 nan 0.000 0.460 81 K N 2.375 122.790 120.400 0.025 0.000 2.015 81 K HA -0.134 4.177 4.320 -0.014 0.000 0.220 81 K C 1.594 178.202 176.600 0.013 0.000 1.055 81 K CA 1.467 57.765 56.287 0.018 0.000 0.951 81 K CB -0.672 31.840 32.500 0.019 0.000 0.725 81 K HN 0.470 nan 8.250 nan 0.000 0.449 82 G N 0.292 109.101 108.800 0.014 0.000 3.506 82 G HA2 0.408 4.360 3.960 -0.014 0.000 0.268 82 G HA3 0.408 4.360 3.960 -0.014 0.000 0.268 82 G C 0.810 175.711 174.900 0.001 0.000 0.959 82 G CA 0.246 45.351 45.100 0.008 0.000 1.823 82 G HN 0.568 nan 8.290 nan 0.000 0.615 83 G N 1.088 109.886 108.800 -0.003 0.000 5.045 83 G HA2 -0.275 3.677 3.960 -0.014 0.000 0.229 83 G HA3 -0.275 3.677 3.960 -0.014 0.000 0.229 83 G C 0.412 175.302 174.900 -0.018 0.000 1.440 83 G CA 0.347 45.436 45.100 -0.017 0.000 0.936 83 G HN 0.848 nan 8.290 nan 0.000 0.690 84 R N -0.605 119.884 120.500 -0.018 0.000 2.663 84 R HA 0.568 4.899 4.340 -0.014 0.000 0.267 84 R C -0.928 175.420 176.300 0.079 0.000 1.038 84 R CA -0.155 55.949 56.100 0.005 0.000 0.886 84 R CB 2.062 32.299 30.300 -0.105 0.000 1.249 84 R HN 1.049 nan 8.270 nan 0.000 0.463 85 C N 0.525 119.938 119.300 0.189 0.000 2.482 85 C HA 0.651 5.102 4.460 -0.014 0.000 0.317 85 C C -2.642 172.547 174.990 0.332 0.000 1.197 85 C CA -2.595 56.557 59.018 0.224 0.000 1.432 85 C CB 1.818 29.629 27.740 0.119 0.000 2.062 85 C HN 0.540 nan 8.230 nan 0.000 0.471 86 P HA 0.250 nan 4.420 nan 0.000 0.271 86 P C 0.148 177.406 177.300 -0.070 0.000 1.233 86 P CA 0.591 63.681 63.100 -0.018 0.000 0.764 86 P CB 0.865 32.564 31.700 -0.001 0.000 0.825 87 V N 2.163 121.988 119.914 -0.148 0.000 3.211 87 V HA 0.626 4.738 4.120 -0.014 0.000 0.319 87 V C -2.436 173.588 176.094 -0.117 0.000 1.096 87 V CA -3.088 59.160 62.300 -0.087 0.000 1.029 87 V CB 0.195 31.994 31.823 -0.040 0.000 1.137 87 V HN 0.265 nan 8.190 nan 0.000 0.453 88 P HA 0.179 nan 4.420 nan 0.000 0.270 88 P C -0.664 176.620 177.300 -0.027 0.000 1.223 88 P CA -0.072 63.001 63.100 -0.044 0.000 0.785 88 P CB 0.194 31.878 31.700 -0.027 0.000 0.923 89 D N -0.306 120.106 120.400 0.020 0.000 2.354 89 D HA 0.302 4.934 4.640 -0.014 0.000 0.238 89 D C 0.185 176.561 176.300 0.128 0.000 1.250 89 D CA 0.361 54.390 54.000 0.048 0.000 0.911 89 D CB 0.348 41.225 40.800 0.129 0.000 1.163 89 D HN 0.366 nan 8.370 nan 0.000 0.456 90 A N -0.304 122.554 122.820 0.065 0.000 2.435 90 A HA 0.695 5.006 4.320 -0.014 0.000 0.296 90 A C -1.834 175.772 177.584 0.037 0.000 1.147 90 A CA -0.774 51.312 52.037 0.082 0.000 0.775 90 A CB 1.282 20.247 19.000 -0.058 0.000 1.340 90 A HN 0.523 nan 8.150 nan 0.000 0.427 91 W N -0.388 120.822 121.300 -0.150 0.000 3.042 91 W HA 0.625 5.278 4.660 -0.012 0.000 0.337 91 W C -1.378 175.200 176.519 0.098 0.000 1.086 91 W CA -0.014 57.337 57.345 0.010 0.000 1.236 91 W CB 1.260 30.668 29.460 -0.087 0.000 1.381 91 W HN 0.640 nan 8.180 nan 0.000 0.472 92 Y N 1.711 122.311 120.300 0.498 0.000 2.568 92 Y HA 0.644 5.186 4.550 -0.013 0.000 0.327 92 Y C -0.452 175.421 175.900 -0.045 0.000 1.163 92 Y CA -1.327 56.938 58.100 0.276 0.000 1.219 92 Y CB 1.451 39.870 38.460 -0.068 0.000 1.308 92 Y HN 0.266 nan 8.280 nan 0.000 0.503 93 F N 1.592 121.141 119.950 -0.669 0.000 2.482 93 F HA 0.634 5.153 4.527 -0.012 0.000 0.331 93 F C -1.794 173.315 175.800 -1.152 0.000 1.115 93 F CA -1.085 56.162 58.000 -1.255 0.000 0.955 93 F CB 0.704 38.620 39.000 -1.806 0.000 1.136 93 F HN 0.371 nan 8.300 nan 0.000 0.452 94 Y N 3.421 122.668 120.300 -1.755 0.000 2.605 94 Y HA 0.472 5.015 4.550 -0.011 0.000 0.343 94 Y C -1.271 173.638 175.900 -1.652 0.000 1.036 94 Y CA -1.363 55.907 58.100 -1.384 0.000 1.065 94 Y CB 1.250 39.179 38.460 -0.886 0.000 1.288 94 Y HN 0.431 nan 8.280 nan 0.000 0.481 95 Y N -0.161 119.957 120.300 -0.302 0.000 2.308 95 Y HA 0.249 4.790 4.550 -0.015 0.000 0.329 95 Y C 0.606 176.646 175.900 0.233 0.000 1.111 95 Y CA -1.162 56.917 58.100 -0.036 0.000 1.179 95 Y CB 0.867 39.367 38.460 0.067 0.000 1.201 95 Y HN 0.490 nan 8.280 nan 0.000 0.483 96 T N 2.700 117.593 114.554 0.564 0.000 2.561 96 T HA 0.210 4.552 4.350 -0.014 0.000 0.245 96 T C 1.079 175.984 174.700 0.343 0.000 1.071 96 T CA 1.211 63.644 62.100 0.554 0.000 1.368 96 T CB -0.815 68.438 68.868 0.642 0.000 1.061 96 T HN 1.129 nan 8.240 nan 0.000 0.511 97 G N 2.326 111.281 108.800 0.258 0.000 2.205 97 G HA2 -0.106 3.846 3.960 -0.014 0.000 0.180 97 G HA3 -0.106 3.846 3.960 -0.014 0.000 0.180 97 G C 0.189 175.162 174.900 0.123 0.000 1.004 97 G CA -0.171 45.021 45.100 0.153 0.000 0.670 97 G HN 1.169 nan 8.290 nan 0.000 0.496 98 T N -1.723 112.931 114.554 0.167 0.000 2.916 98 T HA 0.905 5.247 4.350 -0.014 0.000 0.292 98 T C 0.797 175.487 174.700 -0.016 0.000 1.055 98 T CA 0.433 62.587 62.100 0.090 0.000 1.009 98 T CB 2.317 71.292 68.868 0.178 0.000 1.118 98 T HN 2.221 nan 8.240 nan 0.000 0.497 99 G N 2.268 110.922 108.800 -0.244 0.000 2.796 99 G HA2 -0.091 3.860 3.960 -0.014 0.000 0.226 99 G HA3 -0.091 3.860 3.960 -0.014 0.000 0.226 99 G C -1.857 172.788 174.900 -0.424 0.000 1.381 99 G CA -0.319 44.334 45.100 -0.746 0.000 0.867 99 G HN 0.768 nan 8.290 nan 0.000 0.552 100 P HA 0.235 nan 4.420 nan 0.000 0.239 100 P C 0.622 177.825 177.300 -0.162 0.000 1.184 100 P CA 1.797 64.748 63.100 -0.248 0.000 0.760 100 P CB 0.188 31.754 31.700 -0.223 0.000 0.884 101 A N -0.871 121.847 122.820 -0.168 0.000 2.663 101 A HA 0.609 4.920 4.320 -0.014 0.000 0.273 101 A C 1.693 179.123 177.584 -0.256 0.000 0.932 101 A CA 0.275 52.152 52.037 -0.267 0.000 1.055 101 A CB -0.238 18.491 19.000 -0.453 0.000 1.206 101 A HN 0.057 nan 8.150 nan 0.000 0.485 102 A N 1.182 123.931 122.820 -0.117 0.000 1.986 102 A HA -0.179 4.132 4.320 -0.014 0.000 0.220 102 A C 1.535 179.111 177.584 -0.015 0.000 1.171 102 A CA 1.815 53.836 52.037 -0.028 0.000 0.640 102 A CB -0.434 18.559 19.000 -0.011 0.000 0.811 102 A HN 0.656 nan 8.150 nan 0.000 0.451 103 D N -0.481 119.895 120.400 -0.040 0.000 2.348 103 D HA 0.059 4.690 4.640 -0.014 0.000 0.248 103 D C 0.082 176.378 176.300 -0.006 0.000 1.142 103 D CA 0.262 54.249 54.000 -0.020 0.000 0.904 103 D CB -0.521 40.261 40.800 -0.030 0.000 0.901 103 D HN 0.413 nan 8.370 nan 0.000 0.523 104 L N 0.776 122.005 121.223 0.009 0.000 2.349 104 L HA 0.270 4.601 4.340 -0.014 0.000 0.278 104 L C -0.059 176.867 176.870 0.093 0.000 0.996 104 L CA -1.034 53.847 54.840 0.067 0.000 0.825 104 L CB 1.409 43.529 42.059 0.103 0.000 1.243 104 L HN -0.236 nan 8.230 nan 0.000 0.412 105 N N 1.550 120.265 118.700 0.026 0.000 2.407 105 N HA -0.072 4.659 4.740 -0.014 0.000 0.250 105 N C -0.401 174.937 175.510 -0.287 0.000 1.236 105 N CA -0.070 52.950 53.050 -0.051 0.000 0.879 105 N CB 0.509 38.970 38.487 -0.043 0.000 1.088 105 N HN 0.479 nan 8.380 nan 0.000 0.450 106 W N 1.384 122.268 121.300 -0.695 0.000 2.435 106 W HA 0.151 4.803 4.660 -0.014 0.000 0.337 106 W C 1.389 177.247 176.519 -1.101 0.000 1.300 106 W CA 1.788 58.305 57.345 -1.379 0.000 1.298 106 W CB -0.009 28.968 29.460 -0.804 0.000 1.217 106 W HN 0.803 nan 8.180 nan 0.000 0.565 107 G N 3.005 110.725 108.800 -1.799 0.000 2.259 107 G HA2 -0.284 3.667 3.960 -0.014 0.000 0.217 107 G HA3 -0.284 3.667 3.960 -0.014 0.000 0.217 107 G C 0.158 174.951 174.900 -0.177 0.000 1.001 107 G CA -0.131 44.564 45.100 -0.675 0.000 0.627 107 G HN 0.534 nan 8.290 nan 0.000 0.501 108 D N 2.876 123.274 120.400 -0.004 0.000 2.518 108 D HA 0.203 4.834 4.640 -0.014 0.000 0.270 108 D C 0.667 177.212 176.300 0.409 0.000 1.338 108 D CA 1.083 55.239 54.000 0.258 0.000 0.983 108 D CB 0.309 41.269 40.800 0.266 0.000 1.126 108 D HN 0.254 nan 8.370 nan 0.000 0.543 109 T N 3.168 117.853 114.554 0.218 0.000 2.888 109 T HA 0.149 4.490 4.350 -0.014 0.000 0.301 109 T C 0.386 175.144 174.700 0.097 0.000 1.001 109 T CA 0.079 62.276 62.100 0.161 0.000 1.147 109 T CB 0.989 69.924 68.868 0.112 0.000 0.931 109 T HN 0.359 nan 8.240 nan 0.000 0.541 110 Q N 2.190 122.024 119.800 0.056 0.000 2.507 110 Q HA 0.217 4.548 4.340 -0.014 0.000 0.248 110 Q C -1.711 174.294 176.000 0.008 0.000 0.941 110 Q CA -0.609 55.202 55.803 0.014 0.000 1.003 110 Q CB 1.284 30.008 28.738 -0.025 0.000 1.517 110 Q HN 0.602 nan 8.270 nan 0.000 0.443 111 D N 2.222 122.633 120.400 0.018 0.000 2.493 111 D HA 0.393 5.025 4.640 -0.014 0.000 0.240 111 D C 1.046 177.352 176.300 0.010 0.000 1.142 111 D CA 2.371 56.390 54.000 0.032 0.000 0.872 111 D CB 0.556 41.372 40.800 0.026 0.000 1.173 111 D HN 0.865 nan 8.370 nan 0.000 0.467 112 G N 2.932 111.759 108.800 0.045 0.000 2.141 112 G HA2 -0.167 3.784 3.960 -0.014 0.000 0.242 112 G HA3 -0.167 3.784 3.960 -0.014 0.000 0.242 112 G C 0.064 174.941 174.900 -0.039 0.000 0.982 112 G CA 0.119 45.178 45.100 -0.069 0.000 0.662 112 G HN 0.475 nan 8.290 nan 0.000 0.527 113 I N 0.020 120.668 120.570 0.131 0.000 2.647 113 I HA 0.648 4.809 4.170 -0.014 0.000 0.295 113 I C -0.373 175.835 176.117 0.153 0.000 1.078 113 I CA -1.094 60.262 61.300 0.093 0.000 1.048 113 I CB 2.086 39.937 38.000 -0.247 0.000 1.239 113 I HN -0.118 nan 8.210 nan 0.000 0.421 114 V N 5.016 125.029 119.914 0.165 0.000 2.482 114 V HA 0.335 4.447 4.120 -0.014 0.000 0.295 114 V C -1.106 175.000 176.094 0.020 0.000 1.026 114 V CA -0.535 61.842 62.300 0.128 0.000 0.856 114 V CB 1.974 33.916 31.823 0.199 0.000 1.001 114 V HN 0.650 nan 8.190 nan 0.000 0.424 115 W N 5.452 126.750 121.300 -0.003 0.000 2.316 115 W HA 0.635 5.286 4.660 -0.016 0.000 0.311 115 W C -0.025 176.458 176.519 -0.059 0.000 1.217 115 W CA -0.612 56.562 57.345 -0.286 0.000 1.199 115 W CB 1.730 30.654 29.460 -0.893 0.000 1.202 115 W HN 0.519 nan 8.180 nan 0.000 0.528 116 V N 0.838 121.060 119.914 0.513 0.000 3.007 116 V HA 0.990 5.102 4.120 -0.014 0.000 0.311 116 V C -0.637 175.992 176.094 0.892 0.000 1.120 116 V CA -1.428 61.216 62.300 0.574 0.000 0.980 116 V CB 1.467 33.471 31.823 0.303 0.000 1.033 116 V HN 0.752 nan 8.190 nan 0.000 0.429 117 A N 1.787 124.972 122.820 0.607 0.000 2.530 117 A HA 0.885 5.196 4.320 -0.014 0.000 0.297 117 A C -0.397 177.306 177.584 0.199 0.000 1.059 117 A CA -0.081 52.191 52.037 0.392 0.000 0.782 117 A CB 1.065 20.122 19.000 0.096 0.000 1.301 117 A HN 2.472 nan 8.150 nan 0.000 0.394 118 A N 3.264 126.173 122.820 0.148 0.000 2.350 118 A HA 0.526 4.838 4.320 -0.014 0.000 0.293 118 A C 0.471 178.082 177.584 0.046 0.000 1.231 118 A CA -0.325 51.767 52.037 0.091 0.000 0.883 118 A CB -0.296 18.743 19.000 0.065 0.000 1.133 118 A HN 0.748 nan 8.150 nan 0.000 0.533 119 K N 1.655 122.076 120.400 0.036 0.000 2.490 119 K HA -0.024 4.287 4.320 -0.014 0.000 0.264 119 K C 1.104 177.698 176.600 -0.009 0.000 1.027 119 K CA 1.302 57.592 56.287 0.004 0.000 1.139 119 K CB -0.188 32.322 32.500 0.016 0.000 0.792 119 K HN 1.710 nan 8.250 nan 0.000 0.479 120 G N 0.588 109.367 108.800 -0.035 0.000 2.132 120 G HA2 -0.239 3.712 3.960 -0.014 0.000 0.228 120 G HA3 -0.239 3.712 3.960 -0.014 0.000 0.228 120 G C 0.102 174.982 174.900 -0.033 0.000 1.000 120 G CA -0.003 45.076 45.100 -0.035 0.000 0.693 120 G HN 0.939 nan 8.290 nan 0.000 0.515 121 A N -0.254 122.539 122.820 -0.045 0.000 2.304 121 A HA 0.617 4.928 4.320 -0.014 0.000 0.301 121 A C 0.094 177.615 177.584 -0.105 0.000 1.132 121 A CA 0.091 52.119 52.037 -0.015 0.000 0.819 121 A CB 0.767 19.800 19.000 0.055 0.000 1.094 121 A HN 0.345 nan 8.150 nan 0.000 0.492 122 D N 1.595 121.961 120.400 -0.056 0.000 2.393 122 D HA 0.175 4.806 4.640 -0.014 0.000 0.232 122 D C 1.462 177.537 176.300 -0.376 0.000 1.192 122 D CA 0.648 54.557 54.000 -0.151 0.000 0.882 122 D CB 0.840 41.600 40.800 -0.067 0.000 1.038 122 D HN 0.522 nan 8.370 nan 0.000 0.499 123 T N 2.885 117.078 114.554 -0.601 0.000 2.869 123 T HA -0.180 4.162 4.350 -0.014 0.000 0.270 123 T C 1.521 175.894 174.700 -0.545 0.000 1.082 123 T CA 1.335 62.890 62.100 -0.908 0.000 1.123 123 T CB 0.009 68.374 68.868 -0.838 0.000 0.856 123 T HN 0.189 nan 8.240 nan 0.000 0.499 124 K N 1.456 121.678 120.400 -0.296 0.000 2.262 124 K HA 0.141 4.452 4.320 -0.014 0.000 0.200 124 K C 1.500 178.078 176.600 -0.038 0.000 1.049 124 K CA 0.408 56.613 56.287 -0.137 0.000 0.979 124 K CB -0.120 32.321 32.500 -0.100 0.000 0.773 124 K HN 0.627 nan 8.250 nan 0.000 0.474 125 S N 0.991 116.697 115.700 0.010 0.000 2.589 125 S HA 0.288 4.750 4.470 -0.014 0.000 0.265 125 S C 0.129 174.845 174.600 0.194 0.000 1.342 125 S CA -0.433 57.828 58.200 0.102 0.000 1.005 125 S CB 1.223 64.495 63.200 0.120 0.000 0.909 125 S HN 0.098 nan 8.310 nan 0.000 0.555 126 R N 0.200 120.767 120.500 0.111 0.000 2.566 126 R HA 0.415 4.746 4.340 -0.014 0.000 0.271 126 R C -0.644 175.667 176.300 0.018 0.000 1.071 126 R CA -0.479 55.679 56.100 0.097 0.000 0.915 126 R CB 2.310 32.670 30.300 0.101 0.000 1.228 126 R HN 0.940 nan 8.270 nan 0.000 0.449 127 S N 0.745 116.431 115.700 -0.023 0.000 2.686 127 S HA 0.171 4.633 4.470 -0.014 0.000 0.270 127 S C 0.680 175.263 174.600 -0.029 0.000 1.194 127 S CA -0.688 57.463 58.200 -0.081 0.000 0.990 127 S CB 0.867 63.935 63.200 -0.220 0.000 1.029 127 S HN 0.805 nan 8.310 nan 0.000 0.560 128 N N -0.292 118.382 118.700 -0.043 0.000 2.238 128 N HA 0.028 4.759 4.740 -0.014 0.000 0.222 128 N C 0.738 176.260 175.510 0.020 0.000 1.133 128 N CA -0.328 52.717 53.050 -0.008 0.000 0.854 128 N CB 0.067 38.544 38.487 -0.018 0.000 1.041 128 N HN 0.504 nan 8.380 nan 0.000 0.510 129 Q N 1.024 120.842 119.800 0.031 0.000 1.990 129 Q HA 0.064 4.395 4.340 -0.014 0.000 0.200 129 Q C 1.096 177.320 176.000 0.374 0.000 0.980 129 Q CA 1.784 57.686 55.803 0.165 0.000 0.832 129 Q CB -0.433 28.354 28.738 0.082 0.000 0.897 129 Q HN 0.590 nan 8.270 nan 0.000 0.427 130 G N 0.200 109.178 108.800 0.297 0.000 2.568 130 G HA2 -0.261 3.690 3.960 -0.014 0.000 0.222 130 G HA3 -0.261 3.690 3.960 -0.014 0.000 0.222 130 G C 0.046 174.925 174.900 -0.036 0.000 1.321 130 G CA 0.119 45.288 45.100 0.114 0.000 0.893 130 G HN 0.505 nan 8.290 nan 0.000 0.569 131 T N -2.038 112.327 114.554 -0.315 0.000 2.910 131 T HA 0.694 5.035 4.350 -0.014 0.000 0.279 131 T C 0.467 174.425 174.700 -1.236 0.000 0.989 131 T CA 0.192 61.929 62.100 -0.605 0.000 0.968 131 T CB 1.844 70.535 68.868 -0.295 0.000 1.135 131 T HN 0.937 nan 8.240 nan 0.000 0.562 132 R N 0.827 120.566 120.500 -1.267 0.000 2.221 132 R HA 0.186 4.517 4.340 -0.014 0.000 0.327 132 R C -0.665 175.307 176.300 -0.546 0.000 1.033 132 R CA -0.549 54.788 56.100 -1.271 0.000 0.887 132 R CB 0.376 30.178 30.300 -0.830 0.000 1.057 132 R HN 0.737 nan 8.270 nan 0.000 0.455 133 D N 7.026 127.178 120.400 -0.413 0.000 2.389 133 D HA 0.007 4.638 4.640 -0.014 0.000 0.263 133 D C -1.362 174.933 176.300 -0.008 0.000 1.255 133 D CA -1.918 52.001 54.000 -0.135 0.000 0.914 133 D CB 1.435 42.221 40.800 -0.024 0.000 1.116 133 D HN 0.392 nan 8.370 nan 0.000 0.502 134 P HA -0.140 nan 4.420 nan 0.000 0.216 134 P C -0.269 177.066 177.300 0.058 0.000 1.150 134 P CA 1.117 64.226 63.100 0.015 0.000 0.843 134 P CB 0.305 32.003 31.700 -0.003 0.000 0.787 135 D N 0.174 120.611 120.400 0.061 0.000 2.458 135 D HA 0.262 4.894 4.640 -0.014 0.000 0.258 135 D C -0.045 176.309 176.300 0.090 0.000 1.134 135 D CA -0.161 53.877 54.000 0.063 0.000 0.915 135 D CB 0.432 41.254 40.800 0.036 0.000 1.028 135 D HN -0.026 nan 8.370 nan 0.000 0.508 136 K N 1.236 121.704 120.400 0.112 0.000 2.385 136 K HA 0.557 4.868 4.320 -0.014 0.000 0.248 136 K C -0.747 175.979 176.600 0.210 0.000 0.955 136 K CA -0.880 55.476 56.287 0.114 0.000 0.816 136 K CB 2.301 34.825 32.500 0.040 0.000 1.250 136 K HN 0.156 nan 8.250 nan 0.000 0.434 137 F N 1.167 121.180 119.950 0.104 0.000 2.965 137 F HA -0.037 4.482 4.527 -0.014 0.000 0.321 137 F C -0.528 175.457 175.800 0.309 0.000 1.274 137 F CA -0.668 57.461 58.000 0.214 0.000 0.929 137 F CB 0.356 39.485 39.000 0.214 0.000 1.528 137 F HN 0.550 nan 8.300 nan 0.000 0.494 138 D N 0.425 121.016 120.400 0.319 0.000 2.429 138 D HA -0.063 4.568 4.640 -0.014 0.000 0.233 138 D C 0.911 177.342 176.300 0.218 0.000 1.202 138 D CA 0.428 54.588 54.000 0.266 0.000 0.879 138 D CB 0.944 41.822 40.800 0.129 0.000 1.212 138 D HN 0.348 nan 8.370 nan 0.000 0.465 139 Q N 0.205 120.105 119.800 0.168 0.000 2.586 139 Q HA 0.157 4.488 4.340 -0.014 0.000 0.243 139 Q C -0.738 175.492 176.000 0.382 0.000 0.846 139 Q CA 0.323 56.276 55.803 0.249 0.000 0.959 139 Q CB 0.092 28.909 28.738 0.132 0.000 1.227 139 Q HN 0.662 nan 8.270 nan 0.000 0.611 140 Y N 1.852 122.262 120.300 0.183 0.000 2.420 140 Y HA 0.486 5.028 4.550 -0.014 0.000 0.334 140 Y C -2.017 174.067 175.900 0.307 0.000 1.094 140 Y CA -3.113 55.105 58.100 0.197 0.000 1.126 140 Y CB 1.515 40.012 38.460 0.060 0.000 1.217 140 Y HN 0.102 nan 8.280 nan 0.000 0.462 141 P HA -0.082 nan 4.420 nan 0.000 0.260 141 P C -0.638 176.805 177.300 0.238 0.000 1.185 141 P CA 0.664 63.867 63.100 0.172 0.000 0.763 141 P CB 0.396 32.106 31.700 0.017 0.000 0.776 142 L N 4.952 126.297 121.223 0.203 0.000 2.418 142 L HA 0.121 4.452 4.340 -0.014 0.000 0.274 142 L C 1.578 178.526 176.870 0.129 0.000 1.135 142 L CA 0.112 54.958 54.840 0.010 0.000 0.870 142 L CB 0.162 42.038 42.059 -0.305 0.000 1.154 142 L HN 0.360 nan 8.230 nan 0.000 0.462 143 R N 3.195 123.663 120.500 -0.054 0.000 2.740 143 R HA 0.625 4.956 4.340 -0.014 0.000 0.223 143 R C -1.193 175.139 176.300 0.054 0.000 1.362 143 R CA -0.702 55.425 56.100 0.045 0.000 1.069 143 R CB 0.974 31.255 30.300 -0.031 0.000 1.739 143 R HN 0.338 nan 8.270 nan 0.000 0.533 144 F N -0.334 119.659 119.950 0.071 0.000 3.633 144 F HA 0.029 4.547 4.527 -0.015 0.000 0.470 144 F C 0.247 176.095 175.800 0.080 0.000 0.803 144 F CA -0.286 57.754 58.000 0.067 0.000 1.530 144 F CB 0.310 39.388 39.000 0.130 0.000 2.879 144 F HN 0.403 nan 8.300 nan 0.000 0.726 145 S N -0.619 115.186 115.700 0.176 0.000 2.402 145 S HA -0.094 4.367 4.470 -0.014 0.000 0.229 145 S C 0.585 175.276 174.600 0.152 0.000 1.021 145 S CA 1.163 59.445 58.200 0.138 0.000 0.974 145 S CB -0.237 63.007 63.200 0.073 0.000 0.800 145 S HN 0.683 nan 8.310 nan 0.000 0.484 146 D N 0.990 121.503 120.400 0.190 0.000 2.210 146 D HA 0.388 5.020 4.640 -0.014 0.000 0.249 146 D C 1.188 177.653 176.300 0.275 0.000 1.062 146 D CA 0.110 54.226 54.000 0.195 0.000 0.891 146 D CB 1.047 41.952 40.800 0.174 0.000 1.186 146 D HN 0.134 nan 8.370 nan 0.000 0.432 147 G N 2.359 111.256 108.800 0.163 0.000 2.607 147 G HA2 0.107 4.058 3.960 -0.014 0.000 0.664 147 G HA3 0.107 4.058 3.960 -0.014 0.000 0.664 147 G C 0.554 175.448 174.900 -0.010 0.000 1.264 147 G CA 1.001 46.151 45.100 0.082 0.000 0.906 147 G HN 1.454 nan 8.290 nan 0.000 0.599 148 G N -2.633 105.995 108.800 -0.286 0.000 2.320 148 G HA2 0.562 4.513 3.960 -0.014 0.000 0.297 148 G HA3 0.562 4.513 3.960 -0.014 0.000 0.297 148 G C -3.273 171.214 174.900 -0.690 0.000 1.344 148 G CA 0.119 44.733 45.100 -0.810 0.000 0.851 148 G HN 0.791 nan 8.290 nan 0.000 0.567 149 P HA 0.171 nan 4.420 nan 0.000 0.270 149 P C -0.149 176.835 177.300 -0.526 0.000 1.227 149 P CA -0.054 62.407 63.100 -1.066 0.000 0.788 149 P CB 0.479 31.629 31.700 -0.916 0.000 0.926 150 D N -0.573 119.550 120.400 -0.462 0.000 2.393 150 D HA 0.019 4.650 4.640 -0.014 0.000 0.246 150 D C 0.592 176.839 176.300 -0.089 0.000 1.275 150 D CA -0.437 53.438 54.000 -0.209 0.000 0.979 150 D CB 0.025 40.726 40.800 -0.166 0.000 1.101 150 D HN 0.391 nan 8.370 nan 0.000 0.505 151 G N -0.254 108.491 108.800 -0.092 0.000 3.102 151 G HA2 0.119 4.071 3.960 -0.014 0.000 0.264 151 G HA3 0.119 4.071 3.960 -0.014 0.000 0.264 151 G C 0.156 174.974 174.900 -0.137 0.000 0.788 151 G CA -0.465 44.581 45.100 -0.091 0.000 2.029 151 G HN 0.608 nan 8.290 nan 0.000 0.608 152 N N -0.667 117.920 118.700 -0.188 0.000 1.952 152 N HA 0.227 4.959 4.740 -0.014 0.000 0.228 152 N C -0.885 174.193 175.510 -0.720 0.000 1.398 152 N CA -0.195 52.569 53.050 -0.477 0.000 0.817 152 N CB 0.880 38.966 38.487 -0.668 0.000 1.101 152 N HN 0.316 nan 8.380 nan 0.000 0.498 153 F N 0.797 120.670 119.950 -0.129 0.000 2.588 153 F HA 0.565 5.083 4.527 -0.015 0.000 0.310 153 F C -0.259 175.540 175.800 -0.001 0.000 1.082 153 F CA -1.020 56.926 58.000 -0.089 0.000 0.929 153 F CB 1.584 40.469 39.000 -0.192 0.000 1.254 153 F HN -0.243 nan 8.300 nan 0.000 0.455 154 R N 1.578 122.237 120.500 0.265 0.000 2.799 154 R HA 0.648 4.980 4.340 -0.014 0.000 0.270 154 R C -2.445 174.078 176.300 0.372 0.000 1.010 154 R CA -0.715 55.507 56.100 0.204 0.000 0.916 154 R CB 2.464 32.786 30.300 0.037 0.000 1.228 154 R HN 0.897 nan 8.270 nan 0.000 0.469 155 W N 0.838 122.166 121.300 0.046 0.000 3.479 155 W HA 0.434 5.085 4.660 -0.014 0.000 0.304 155 W C -1.728 174.843 176.519 0.088 0.000 1.243 155 W CA -0.801 56.583 57.345 0.064 0.000 1.202 155 W CB 0.601 30.100 29.460 0.065 0.000 1.346 155 W HN 0.490 nan 8.180 nan 0.000 0.539 156 D N 2.152 122.671 120.400 0.199 0.000 2.400 156 D HA 0.072 4.704 4.640 -0.014 0.000 0.238 156 D C -0.741 175.652 176.300 0.155 0.000 1.157 156 D CA 0.409 54.493 54.000 0.140 0.000 0.889 156 D CB 0.439 41.338 40.800 0.165 0.000 1.199 156 D HN 0.338 nan 8.370 nan 0.000 0.436 157 F N 1.492 121.445 119.950 0.005 0.000 2.456 157 F HA 0.276 4.794 4.527 -0.014 0.000 0.358 157 F C -0.239 175.605 175.800 0.073 0.000 1.095 157 F CA -0.167 57.846 58.000 0.022 0.000 1.216 157 F CB 0.397 39.387 39.000 -0.017 0.000 1.125 157 F HN 0.067 nan 8.300 nan 0.000 0.549 158 I N 7.153 127.552 120.570 -0.286 0.000 2.499 158 I HA 0.266 4.428 4.170 -0.014 0.000 0.288 158 I C -2.151 173.814 176.117 -0.254 0.000 1.048 158 I CA -2.561 58.666 61.300 -0.122 0.000 1.062 158 I CB 1.561 39.545 38.000 -0.025 0.000 1.238 158 I HN 0.396 nan 8.210 nan 0.000 0.426 159 P HA 0.028 nan 4.420 nan 0.000 0.268 159 P C 0.085 177.355 177.300 -0.051 0.000 1.171 159 P CA 0.274 63.383 63.100 0.016 0.000 0.761 159 P CB 0.406 32.126 31.700 0.034 0.000 0.786 160 L N 0.000 121.219 121.223 -0.006 0.000 2.949 160 L HA 0.000 4.331 4.340 -0.014 0.000 0.249 160 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 160 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502