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 2owr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSVTVSHAP YTITYHNDWE PVMSQLVEFY NEVASWLLRD ETSPIPDKFF DATA SEQUENCE IQLKQPLRNK RVCVCGIDPY PKDGTGVPFE SPNFTKKSIK EIASSISRLT DATA SEQUENCE GVIDYKGYNL NIIDGVIPWN YYLSCKLGET KSHAIYWDKI SKLLLQHITK DATA SEQUENCE HVSVLYCLGK TDFSNIRAKL ESPVTTIVGY HPAAXXXXFE KDRSFEIINV DATA SEQUENCE LLELDNKAPI NWAQGFIY 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 0.000 176.080 176.300 -0.367 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.246 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.296 0.000 1.302 2 N N -0.415 118.141 118.700 -0.241 0.000 2.466 2 N HA 0.703 5.443 4.740 0.000 0.000 0.294 2 N C -0.746 174.578 175.510 -0.311 0.000 1.129 2 N CA -0.336 52.559 53.050 -0.258 0.000 0.931 2 N CB 1.800 40.208 38.487 -0.132 0.000 1.193 2 N HN -0.036 nan 8.380 nan 0.000 0.500 3 S N -0.148 115.224 115.700 -0.546 0.000 2.851 3 S HA 0.666 5.136 4.470 0.000 0.000 0.313 3 S C -1.055 173.236 174.600 -0.514 0.000 1.163 3 S CA -0.675 57.212 58.200 -0.521 0.000 0.850 3 S CB 1.717 64.600 63.200 -0.529 0.000 1.245 3 S HN 0.391 nan 8.310 nan 0.000 0.558 4 V N -1.039 118.766 119.914 -0.181 0.000 3.049 4 V HA 0.951 5.071 4.120 0.000 0.000 0.309 4 V C -0.613 175.614 176.094 0.223 0.000 1.148 4 V CA -0.468 61.871 62.300 0.064 0.000 0.990 4 V CB 1.398 33.235 31.823 0.024 0.000 1.039 4 V HN 0.796 nan 8.190 nan 0.000 0.430 5 T N 1.091 115.769 114.554 0.206 0.000 2.864 5 T HA 0.722 5.072 4.350 0.000 0.000 0.299 5 T C -1.499 173.236 174.700 0.058 0.000 1.166 5 T CA -0.301 61.870 62.100 0.118 0.000 1.007 5 T CB 2.010 70.917 68.868 0.065 0.000 1.219 5 T HN 0.833 nan 8.240 nan 0.000 0.506 6 V N 3.261 123.204 119.914 0.048 0.000 2.581 6 V HA 0.737 4.857 4.120 0.000 0.000 0.303 6 V C 0.499 176.639 176.094 0.076 0.000 1.041 6 V CA 0.050 62.390 62.300 0.068 0.000 0.907 6 V CB 1.595 33.459 31.823 0.067 0.000 0.994 6 V HN 1.139 nan 8.190 nan 0.000 0.442 7 S N 2.692 118.468 115.700 0.127 0.000 4.057 7 S HA 0.338 4.808 4.470 0.000 0.000 0.197 7 S C 0.499 175.243 174.600 0.240 0.000 1.154 7 S CA -0.070 58.243 58.200 0.188 0.000 1.556 7 S CB 0.689 64.030 63.200 0.235 0.000 1.405 7 S HN 0.743 nan 8.310 nan 0.000 0.786 8 H N 1.486 120.642 119.070 0.143 0.000 3.297 8 H HA 0.559 5.115 4.556 0.000 0.000 0.254 8 H C -0.352 174.824 175.328 -0.255 0.000 1.192 8 H CA 0.581 56.631 56.048 0.004 0.000 1.058 8 H CB 0.750 30.467 29.762 -0.076 0.000 1.777 8 H HN 1.339 nan 8.280 nan 0.000 0.696 9 A N 1.639 124.236 122.820 -0.371 0.000 2.434 9 A HA -0.051 4.269 4.320 0.000 0.000 0.680 9 A C -2.670 174.885 177.584 -0.048 0.000 0.170 9 A CA -0.066 51.433 52.037 -0.897 0.000 0.090 9 A CB -1.213 17.216 19.000 -0.952 0.000 3.936 9 A HN 0.216 nan 8.150 nan 0.000 0.544 10 P HA 0.382 nan 4.420 nan 0.000 0.258 10 P C 0.441 177.785 177.300 0.073 0.000 1.416 10 P CA 0.602 63.651 63.100 -0.086 0.000 0.927 10 P CB -0.478 31.254 31.700 0.053 0.000 1.444 11 Y N -2.907 117.484 120.300 0.151 0.000 4.539 11 Y HA -0.222 4.328 4.550 0.000 0.000 0.310 11 Y C 0.288 176.224 175.900 0.060 0.000 1.063 11 Y CA 1.420 59.572 58.100 0.088 0.000 1.767 11 Y CB -2.616 35.869 38.460 0.042 0.000 0.963 11 Y HN 0.045 nan 8.280 nan 0.000 0.425 12 T N 0.868 115.538 114.554 0.194 0.000 2.982 12 T HA 0.739 5.089 4.350 0.000 0.000 0.321 12 T C -0.632 174.108 174.700 0.067 0.000 1.229 12 T CA -0.524 61.645 62.100 0.115 0.000 1.044 12 T CB 2.067 70.998 68.868 0.106 0.000 1.184 12 T HN 0.076 nan 8.240 nan 0.000 0.477 13 I N 2.477 123.057 120.570 0.018 0.000 2.410 13 I HA 0.334 4.504 4.170 0.000 0.000 0.286 13 I C 0.029 176.221 176.117 0.126 0.000 1.009 13 I CA -0.694 60.596 61.300 -0.016 0.000 1.111 13 I CB 1.856 39.671 38.000 -0.309 0.000 1.262 13 I HN 0.514 nan 8.210 nan 0.000 0.443 14 T N 5.962 120.588 114.554 0.120 0.000 2.806 14 T HA 0.490 4.840 4.350 0.000 0.000 0.290 14 T C -0.789 174.010 174.700 0.164 0.000 0.966 14 T CA -0.176 61.984 62.100 0.099 0.000 1.060 14 T CB 0.392 69.287 68.868 0.046 0.000 0.927 14 T HN 0.470 nan 8.240 nan 0.000 0.485 15 Y N 0.118 120.434 120.300 0.027 0.000 2.534 15 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 15 Y C -0.437 175.567 175.900 0.175 0.000 1.031 15 Y CA -1.669 56.470 58.100 0.066 0.000 1.022 15 Y CB 0.632 39.106 38.460 0.024 0.000 1.292 15 Y HN 0.686 nan 8.280 nan 0.000 0.459 16 H N 2.755 122.015 119.070 0.315 0.000 2.815 16 H HA 0.157 4.713 4.556 0.000 0.000 0.350 16 H C 1.225 176.771 175.328 0.363 0.000 1.080 16 H CA 0.701 56.918 56.048 0.281 0.000 1.433 16 H CB 0.915 30.887 29.762 0.350 0.000 1.432 16 H HN 0.906 nan 8.280 nan 0.000 0.592 17 N N 2.598 121.253 118.700 -0.075 0.000 2.184 17 N HA -0.222 4.518 4.740 0.000 0.000 0.190 17 N C 0.508 176.211 175.510 0.320 0.000 1.011 17 N CA 1.525 54.639 53.050 0.108 0.000 0.867 17 N CB 0.049 38.493 38.487 -0.072 0.000 0.993 17 N HN 0.702 nan 8.380 nan 0.000 0.433 18 D N -0.657 120.011 120.400 0.447 0.000 2.265 18 D HA -0.160 4.480 4.640 0.000 0.000 0.208 18 D C 1.196 177.592 176.300 0.160 0.000 0.977 18 D CA 0.778 54.886 54.000 0.181 0.000 0.871 18 D CB -0.450 40.290 40.800 -0.101 0.000 0.925 18 D HN 0.483 nan 8.370 nan 0.000 0.485 19 W N 0.798 122.293 121.300 0.325 0.000 2.905 19 W HA 0.060 4.720 4.660 -0.000 0.000 0.251 19 W C 2.186 178.680 176.519 -0.040 0.000 1.305 19 W CA -0.221 57.226 57.345 0.171 0.000 1.465 19 W CB 0.024 29.594 29.460 0.184 0.000 1.122 19 W HN -0.093 nan 8.180 nan 0.000 0.659 20 E N 1.476 121.858 120.200 0.303 0.000 2.113 20 E HA -0.254 4.096 4.350 0.000 0.000 0.210 20 E C -0.527 176.082 176.600 0.016 0.000 1.040 20 E CA 2.147 58.657 56.400 0.183 0.000 0.847 20 E CB -1.381 28.468 29.700 0.248 0.000 0.755 20 E HN 0.048 nan 8.360 nan 0.000 0.459 21 P HA -0.097 nan 4.420 nan 0.000 0.223 21 P C 0.964 178.209 177.300 -0.092 0.000 1.144 21 P CA 0.829 63.914 63.100 -0.026 0.000 0.783 21 P CB 0.183 31.903 31.700 0.033 0.000 0.771 22 V N -1.846 117.959 119.914 -0.180 0.000 3.621 22 V HA 0.023 4.143 4.120 0.000 0.000 0.263 22 V C 1.905 177.936 176.094 -0.106 0.000 1.272 22 V CA 0.680 62.898 62.300 -0.136 0.000 1.080 22 V CB -0.557 31.146 31.823 -0.200 0.000 0.816 22 V HN 0.029 nan 8.190 nan 0.000 0.451 23 M N -0.378 119.115 119.600 -0.180 0.000 2.229 23 M HA -0.086 4.394 4.480 0.000 0.000 0.264 23 M C 2.386 178.572 176.300 -0.190 0.000 1.063 23 M CA 1.526 56.658 55.300 -0.280 0.000 1.114 23 M CB -1.371 30.884 32.600 -0.576 0.000 1.387 23 M HN 0.395 nan 8.290 nan 0.000 0.420 24 S N 0.073 115.692 115.700 -0.134 0.000 2.368 24 S HA -0.145 4.325 4.470 0.000 0.000 0.224 24 S C 1.888 176.406 174.600 -0.136 0.000 1.029 24 S CA 1.173 59.309 58.200 -0.107 0.000 0.988 24 S CB 0.039 63.192 63.200 -0.078 0.000 0.838 24 S HN 0.547 nan 8.310 nan 0.000 0.462 25 Q N -0.015 119.692 119.800 -0.155 0.000 2.119 25 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 25 Q C 2.191 178.062 176.000 -0.215 0.000 0.972 25 Q CA 1.298 56.932 55.803 -0.282 0.000 0.847 25 Q CB -0.270 28.335 28.738 -0.222 0.000 0.903 25 Q HN 0.485 nan 8.270 nan 0.000 0.433 26 L N 0.104 121.314 121.223 -0.022 0.000 2.017 26 L HA -0.176 4.164 4.340 0.000 0.000 0.208 26 L C 2.103 179.025 176.870 0.086 0.000 1.073 26 L CA 1.402 56.308 54.840 0.110 0.000 0.745 26 L CB -0.448 41.620 42.059 0.015 0.000 0.894 26 L HN -0.019 nan 8.230 nan 0.000 0.432 27 V N -0.173 119.725 119.914 -0.028 0.000 2.255 27 V HA -0.346 3.774 4.120 0.000 0.000 0.247 27 V C 2.593 178.723 176.094 0.060 0.000 1.051 27 V CA 2.222 64.527 62.300 0.009 0.000 1.018 27 V CB -0.674 31.127 31.823 -0.036 0.000 0.641 27 V HN 0.587 nan 8.190 nan 0.000 0.445 28 E N -0.659 119.520 120.200 -0.035 0.000 2.085 28 E HA -0.241 4.109 4.350 0.000 0.000 0.194 28 E C 2.136 178.765 176.600 0.048 0.000 0.994 28 E CA 1.649 58.014 56.400 -0.058 0.000 0.801 28 E CB -0.113 29.463 29.700 -0.207 0.000 0.743 28 E HN 0.544 nan 8.360 nan 0.000 0.453 29 F N -0.582 119.410 119.950 0.070 0.000 2.146 29 F HA -0.138 4.389 4.527 0.000 0.000 0.298 29 F C 2.205 178.046 175.800 0.069 0.000 1.096 29 F CA 0.901 58.945 58.000 0.073 0.000 1.275 29 F CB -1.009 38.054 39.000 0.105 0.000 1.008 29 F HN 0.162 nan 8.300 nan 0.000 0.480 30 Y N 1.153 121.554 120.300 0.168 0.000 2.263 30 Y HA -0.149 4.401 4.550 0.000 0.000 0.292 30 Y C 2.150 178.032 175.900 -0.029 0.000 1.130 30 Y CA 1.278 59.404 58.100 0.043 0.000 1.179 30 Y CB -0.604 37.922 38.460 0.109 0.000 0.998 30 Y HN -0.069 nan 8.280 nan 0.000 0.532 31 N N 0.809 119.540 118.700 0.053 0.000 2.205 31 N HA -0.202 4.538 4.740 0.000 0.000 0.186 31 N C 1.524 176.960 175.510 -0.122 0.000 1.015 31 N CA 1.746 54.769 53.050 -0.045 0.000 0.862 31 N CB -0.461 38.060 38.487 0.056 0.000 0.986 31 N HN 0.753 nan 8.380 nan 0.000 0.429 32 E N -0.383 119.797 120.200 -0.032 0.000 2.489 32 E HA 0.040 4.390 4.350 0.000 0.000 0.193 32 E C 0.973 177.590 176.600 0.028 0.000 1.057 32 E CA 0.399 56.816 56.400 0.028 0.000 0.866 32 E CB 0.248 30.009 29.700 0.102 0.000 0.916 32 E HN 0.037 nan 8.360 nan 0.000 0.500 33 V N 0.012 119.826 119.914 -0.166 0.000 3.305 33 V HA 0.179 4.299 4.120 0.000 0.000 0.247 33 V C 2.016 177.803 176.094 -0.512 0.000 1.426 33 V CA 0.788 62.971 62.300 -0.196 0.000 1.162 33 V CB 0.801 32.491 31.823 -0.222 0.000 0.961 33 V HN 0.365 nan 8.190 nan 0.000 0.449 34 A N 1.009 123.324 122.820 -0.842 0.000 1.908 34 A HA -0.218 4.102 4.320 0.000 0.000 0.218 34 A C 2.454 179.541 177.584 -0.828 0.000 1.181 34 A CA 2.469 53.882 52.037 -1.040 0.000 0.627 34 A CB -0.786 17.372 19.000 -1.403 0.000 0.818 34 A HN 0.755 nan 8.150 nan 0.000 0.445 35 S N -1.674 113.412 115.700 -1.025 0.000 2.420 35 S HA -0.210 4.260 4.470 0.000 0.000 0.237 35 S C 1.785 175.913 174.600 -0.787 0.000 1.023 35 S CA 1.321 58.997 58.200 -0.873 0.000 0.991 35 S CB -0.602 61.986 63.200 -1.019 0.000 0.792 35 S HN 0.716 nan 8.310 nan 0.000 0.488 36 W N 1.533 122.569 121.300 -0.441 0.000 2.574 36 W HA 0.250 4.911 4.660 0.000 0.000 0.282 36 W C 2.244 178.373 176.519 -0.649 0.000 1.197 36 W CA 0.340 57.432 57.345 -0.420 0.000 1.376 36 W CB -0.725 28.570 29.460 -0.274 0.000 1.091 36 W HN 0.466 nan 8.180 nan 0.000 0.569 37 L N -0.721 119.939 121.223 -0.938 0.000 2.141 37 L HA -0.058 4.282 4.340 0.000 0.000 0.209 37 L C 1.843 178.532 176.870 -0.302 0.000 1.094 37 L CA 1.654 55.867 54.840 -1.044 0.000 0.763 37 L CB -1.671 39.575 42.059 -1.355 0.000 0.908 37 L HN -0.224 nan 8.230 nan 0.000 0.437 38 L N -0.033 121.052 121.223 -0.229 0.000 2.376 38 L HA 0.045 4.385 4.340 0.000 0.000 0.219 38 L C 2.647 179.503 176.870 -0.023 0.000 1.133 38 L CA 1.212 56.026 54.840 -0.043 0.000 0.816 38 L CB -1.018 41.004 42.059 -0.062 0.000 0.933 38 L HN 0.374 nan 8.230 nan 0.000 0.449 39 R N -0.647 119.818 120.500 -0.059 0.000 2.189 39 R HA -0.017 4.323 4.340 0.000 0.000 0.218 39 R C -0.052 176.278 176.300 0.050 0.000 1.074 39 R CA 0.195 56.291 56.100 -0.007 0.000 0.991 39 R CB -0.136 30.163 30.300 -0.000 0.000 0.883 39 R HN 0.347 nan 8.270 nan 0.000 0.457 40 D N 1.597 122.052 120.400 0.092 0.000 2.304 40 D HA 0.073 4.713 4.640 0.000 0.000 0.247 40 D C -0.046 176.334 176.300 0.133 0.000 1.089 40 D CA 0.045 54.135 54.000 0.150 0.000 0.910 40 D CB 0.841 41.819 40.800 0.296 0.000 1.199 40 D HN -0.019 nan 8.370 nan 0.000 0.426 41 E N 0.357 120.616 120.200 0.097 0.000 2.384 41 E HA 0.196 4.546 4.350 0.000 0.000 0.266 41 E C 0.046 176.703 176.600 0.094 0.000 1.012 41 E CA 0.138 56.586 56.400 0.081 0.000 0.901 41 E CB 0.702 30.432 29.700 0.051 0.000 0.967 41 E HN 0.415 nan 8.360 nan 0.000 0.435 42 T N -0.657 113.967 114.554 0.117 0.000 2.924 42 T HA 0.435 4.785 4.350 0.000 0.000 0.291 42 T C -0.286 174.478 174.700 0.106 0.000 1.045 42 T CA -0.972 61.213 62.100 0.141 0.000 1.015 42 T CB 1.848 70.933 68.868 0.362 0.000 1.103 42 T HN 0.212 nan 8.240 nan 0.000 0.496 43 S N 2.759 118.505 115.700 0.077 0.000 2.456 43 S HA 0.646 5.116 4.470 0.000 0.000 0.316 43 S C -2.516 172.136 174.600 0.086 0.000 1.089 43 S CA -1.652 56.590 58.200 0.069 0.000 1.101 43 S CB 0.706 63.927 63.200 0.035 0.000 0.995 43 S HN 0.660 nan 8.310 nan 0.000 0.468 44 P HA 0.340 nan 4.420 nan 0.000 0.297 44 P C -0.158 177.210 177.300 0.112 0.000 1.303 44 P CA -0.732 62.429 63.100 0.102 0.000 0.753 44 P CB 0.397 32.131 31.700 0.057 0.000 1.281 45 I N 1.093 121.647 120.570 -0.027 0.000 2.813 45 I HA 0.001 4.172 4.170 0.000 0.000 0.287 45 I C -1.270 174.535 176.117 -0.521 0.000 1.196 45 I CA -1.533 59.672 61.300 -0.158 0.000 1.421 45 I CB -0.230 37.709 38.000 -0.101 0.000 1.365 45 I HN 0.335 nan 8.210 nan 0.000 0.591 46 P HA -0.193 nan 4.420 nan 0.000 0.217 46 P C 0.803 177.641 177.300 -0.770 0.000 1.151 46 P CA 1.345 63.541 63.100 -1.506 0.000 0.849 46 P CB 0.115 31.407 31.700 -0.679 0.000 0.787 47 D N -1.238 118.950 120.400 -0.354 0.000 2.309 47 D HA -0.103 4.537 4.640 0.000 0.000 0.212 47 D C 1.454 177.700 176.300 -0.091 0.000 0.968 47 D CA 0.973 54.891 54.000 -0.137 0.000 0.882 47 D CB -0.089 40.673 40.800 -0.062 0.000 0.918 47 D HN 0.188 nan 8.370 nan 0.000 0.503 48 K N -0.559 119.748 120.400 -0.154 0.000 2.373 48 K HA 0.079 4.399 4.320 0.000 0.000 0.200 48 K C 1.464 178.051 176.600 -0.022 0.000 1.054 48 K CA -0.269 55.983 56.287 -0.057 0.000 1.065 48 K CB 0.129 32.604 32.500 -0.042 0.000 0.886 48 K HN 0.049 nan 8.250 nan 0.000 0.546 49 F N 0.890 120.709 119.950 -0.218 0.000 2.085 49 F HA -0.198 4.329 4.527 0.000 0.000 0.299 49 F C 1.596 176.993 175.800 -0.671 0.000 1.096 49 F CA 1.402 59.082 58.000 -0.534 0.000 1.227 49 F CB -0.725 37.800 39.000 -0.792 0.000 0.983 49 F HN -0.062 nan 8.300 nan 0.000 0.482 50 F N -0.662 119.329 119.950 0.068 0.000 2.653 50 F HA 0.236 4.763 4.527 0.000 0.000 0.304 50 F C 1.921 177.679 175.800 -0.071 0.000 1.092 50 F CA -0.344 57.623 58.000 -0.056 0.000 1.279 50 F CB -0.972 37.995 39.000 -0.055 0.000 1.044 50 F HN -0.084 nan 8.300 nan 0.000 0.564 51 I N -1.675 118.939 120.570 0.074 0.000 2.850 51 I HA -0.185 3.985 4.170 0.000 0.000 0.266 51 I C 2.112 178.262 176.117 0.055 0.000 1.257 51 I CA 1.206 62.545 61.300 0.064 0.000 1.465 51 I CB -0.270 37.758 38.000 0.046 0.000 1.091 51 I HN 0.059 nan 8.210 nan 0.000 0.467 52 Q N 1.489 121.302 119.800 0.021 0.000 2.378 52 Q HA 0.106 4.446 4.340 0.000 0.000 0.205 52 Q C 1.897 177.967 176.000 0.116 0.000 0.954 52 Q CA 1.048 56.910 55.803 0.097 0.000 0.901 52 Q CB -0.285 28.500 28.738 0.079 0.000 0.981 52 Q HN 0.680 nan 8.270 nan 0.000 0.483 53 L N -0.044 121.121 121.223 -0.098 0.000 2.549 53 L HA -0.102 4.238 4.340 0.000 0.000 0.229 53 L C 1.549 178.410 176.870 -0.014 0.000 1.158 53 L CA 0.844 55.386 54.840 -0.496 0.000 0.842 53 L CB -0.250 41.488 42.059 -0.535 0.000 0.952 53 L HN 0.168 nan 8.230 nan 0.000 0.452 54 K N -0.832 119.657 120.400 0.149 0.000 2.365 54 K HA 0.008 4.328 4.320 0.000 0.000 0.197 54 K C 0.630 177.406 176.600 0.294 0.000 1.042 54 K CA -0.004 56.425 56.287 0.238 0.000 0.987 54 K CB 0.143 32.737 32.500 0.157 0.000 0.779 54 K HN 0.191 nan 8.250 nan 0.000 0.484 55 Q N 1.654 121.629 119.800 0.292 0.000 2.330 55 Q HA 0.098 4.438 4.340 0.000 0.000 0.279 55 Q C -2.382 173.696 176.000 0.129 0.000 1.024 55 Q CA -1.718 54.219 55.803 0.222 0.000 0.900 55 Q CB 0.395 29.290 28.738 0.261 0.000 1.221 55 Q HN 0.022 nan 8.270 nan 0.000 0.396 56 P HA 0.077 nan 4.420 nan 0.000 0.272 56 P C 0.193 177.288 177.300 -0.341 0.000 1.223 56 P CA 0.069 62.795 63.100 -0.623 0.000 0.784 56 P CB 0.669 32.040 31.700 -0.547 0.000 0.923 57 L N 1.199 122.142 121.223 -0.467 0.000 2.609 57 L HA 0.221 4.561 4.340 0.000 0.000 0.230 57 L C 2.144 178.781 176.870 -0.387 0.000 1.064 57 L CA 0.318 54.822 54.840 -0.560 0.000 0.873 57 L CB -0.105 41.261 42.059 -1.155 0.000 1.139 57 L HN 0.252 nan 8.230 nan 0.000 0.490 58 R N 1.170 121.510 120.500 -0.267 0.000 2.280 58 R HA -0.046 4.294 4.340 0.000 0.000 0.207 58 R C 0.810 177.068 176.300 -0.070 0.000 1.043 58 R CA 1.031 57.080 56.100 -0.086 0.000 1.006 58 R CB -0.233 30.054 30.300 -0.022 0.000 0.885 58 R HN 0.438 nan 8.270 nan 0.000 0.467 59 N N 0.609 119.249 118.700 -0.101 0.000 2.279 59 N HA 0.005 4.745 4.740 0.000 0.000 0.226 59 N C -0.616 174.845 175.510 -0.083 0.000 1.126 59 N CA -0.002 53.002 53.050 -0.077 0.000 0.846 59 N CB 0.439 38.885 38.487 -0.068 0.000 1.050 59 N HN -0.195 nan 8.380 nan 0.000 0.502 60 K N 0.916 121.260 120.400 -0.094 0.000 2.244 60 K HA 0.317 4.637 4.320 0.000 0.000 0.260 60 K C 0.748 177.310 176.600 -0.064 0.000 0.951 60 K CA -0.368 55.869 56.287 -0.083 0.000 0.826 60 K CB 2.286 34.726 32.500 -0.099 0.000 1.108 60 K HN 0.384 nan 8.250 nan 0.000 0.433 61 R N -0.289 120.175 120.500 -0.059 0.000 2.446 61 R HA 0.268 4.608 4.340 0.000 0.000 0.254 61 R C -0.073 176.209 176.300 -0.029 0.000 0.918 61 R CA -0.225 55.846 56.100 -0.048 0.000 1.069 61 R CB 0.537 30.803 30.300 -0.057 0.000 1.194 61 R HN 0.125 nan 8.270 nan 0.000 0.534 62 V N 1.448 121.352 119.914 -0.016 0.000 2.733 62 V HA 0.288 4.408 4.120 0.000 0.000 0.306 62 V C -1.046 175.085 176.094 0.062 0.000 1.084 62 V CA -1.191 61.132 62.300 0.038 0.000 0.905 62 V CB 1.964 33.831 31.823 0.072 0.000 1.010 62 V HN 0.309 nan 8.190 nan 0.000 0.424 63 C N 5.830 125.175 119.300 0.075 0.000 2.322 63 C HA 0.804 5.264 4.460 0.000 0.000 0.324 63 C C -0.185 174.880 174.990 0.125 0.000 1.284 63 C CA -0.196 58.877 59.018 0.091 0.000 1.606 63 C CB 0.534 28.294 27.740 0.034 0.000 2.251 63 C HN 0.715 nan 8.230 nan 0.000 0.502 64 V N 6.515 126.512 119.914 0.138 0.000 2.328 64 V HA 0.370 4.491 4.120 0.000 0.000 0.278 64 V C 0.205 176.350 176.094 0.085 0.000 1.021 64 V CA -0.329 61.983 62.300 0.022 0.000 0.838 64 V CB 0.844 32.638 31.823 -0.049 0.000 0.999 64 V HN 1.014 nan 8.190 nan 0.000 0.447 65 C N 5.105 124.393 119.300 -0.019 0.000 2.319 65 C HA 0.868 5.328 4.460 0.000 0.000 0.323 65 C C 0.837 175.893 174.990 0.110 0.000 1.277 65 C CA -0.237 58.859 59.018 0.129 0.000 1.517 65 C CB -0.046 27.709 27.740 0.025 0.000 2.206 65 C HN 1.012 nan 8.230 nan 0.000 0.486 66 G N 3.852 112.830 108.800 0.296 0.000 2.491 66 G HA2 0.481 4.441 3.960 0.000 0.000 0.327 66 G HA3 0.481 4.441 3.960 0.000 0.000 0.327 66 G C 0.527 175.592 174.900 0.275 0.000 1.189 66 G CA -0.503 44.728 45.100 0.218 0.000 0.956 66 G HN 0.752 nan 8.290 nan 0.000 0.491 67 I N -0.289 120.370 120.570 0.149 0.000 2.315 67 I HA 0.092 4.262 4.170 0.000 0.000 0.248 67 I C 0.634 176.648 176.117 -0.173 0.000 1.117 67 I CA 1.504 62.701 61.300 -0.172 0.000 1.404 67 I CB -0.178 37.611 38.000 -0.351 0.000 1.071 67 I HN 0.697 nan 8.210 nan 0.000 0.419 68 D N -2.438 117.873 120.400 -0.150 0.000 2.713 68 D HA 0.346 4.986 4.640 0.000 0.000 0.306 68 D C -2.987 173.133 176.300 -0.299 0.000 1.299 68 D CA -1.603 52.292 54.000 -0.175 0.000 0.823 68 D CB 0.270 41.088 40.800 0.030 0.000 1.353 68 D HN -0.252 nan 8.370 nan 0.000 0.447 69 P HA 0.200 nan 4.420 nan 0.000 0.274 69 P C -0.489 176.665 177.300 -0.244 0.000 1.246 69 P CA -0.168 62.728 63.100 -0.339 0.000 0.795 69 P CB 0.034 31.596 31.700 -0.230 0.000 1.006 70 Y N 1.304 121.523 120.300 -0.136 0.000 2.903 70 Y HA -0.057 4.493 4.550 0.000 0.000 0.338 70 Y C -0.665 175.197 175.900 -0.062 0.000 1.265 70 Y CA -0.836 57.214 58.100 -0.083 0.000 1.532 70 Y CB -1.026 37.399 38.460 -0.059 0.000 1.293 70 Y HN 0.450 nan 8.280 nan 0.000 0.609 71 P HA -0.146 nan 4.420 nan 0.000 0.219 71 P C -0.488 176.839 177.300 0.044 0.000 1.146 71 P CA 1.589 64.719 63.100 0.050 0.000 0.808 71 P CB 0.491 32.214 31.700 0.039 0.000 0.779 72 K N -0.514 119.924 120.400 0.064 0.000 2.426 72 K HA 0.240 4.560 4.320 0.000 0.000 0.251 72 K C -0.306 176.327 176.600 0.055 0.000 0.941 72 K CA -0.750 55.560 56.287 0.039 0.000 0.808 72 K CB 1.694 34.200 32.500 0.009 0.000 1.265 72 K HN -0.250 nan 8.250 nan 0.000 0.432 73 D N -0.036 120.390 120.400 0.043 0.000 3.041 73 D HA -0.126 4.514 4.640 0.000 0.000 0.220 73 D C 0.171 176.527 176.300 0.092 0.000 1.157 73 D CA 1.197 55.223 54.000 0.043 0.000 0.876 73 D CB -1.457 39.344 40.800 0.002 0.000 1.107 73 D HN 0.852 nan 8.370 nan 0.000 0.422 74 G N 0.580 109.445 108.800 0.108 0.000 2.414 74 G HA2 0.252 4.212 3.960 0.000 0.000 0.236 74 G HA3 0.252 4.212 3.960 0.000 0.000 0.236 74 G C 1.208 176.145 174.900 0.061 0.000 1.293 74 G CA 0.700 45.858 45.100 0.098 0.000 0.869 74 G HN 0.248 nan 8.290 nan 0.000 0.556 75 T N -1.295 113.293 114.554 0.057 0.000 3.023 75 T HA 0.391 4.742 4.350 0.000 0.000 0.253 75 T C 1.793 176.499 174.700 0.009 0.000 1.038 75 T CA 0.857 62.981 62.100 0.040 0.000 0.962 75 T CB 0.338 69.243 68.868 0.062 0.000 1.018 75 T HN 2.019 nan 8.240 nan 0.000 0.521 76 G N 0.833 109.618 108.800 -0.024 0.000 2.234 76 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 76 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 76 G C 0.019 174.871 174.900 -0.080 0.000 0.997 76 G CA -0.078 44.985 45.100 -0.062 0.000 0.623 76 G HN 0.741 nan 8.290 nan 0.000 0.514 77 V N 2.919 122.815 119.914 -0.030 0.000 2.350 77 V HA 0.467 4.587 4.120 0.000 0.000 0.276 77 V C -1.816 174.265 176.094 -0.020 0.000 1.028 77 V CA -1.635 60.665 62.300 -0.000 0.000 0.860 77 V CB 1.509 33.365 31.823 0.055 0.000 0.990 77 V HN 0.110 nan 8.190 nan 0.000 0.453 78 P HA 0.191 nan 4.420 nan 0.000 0.264 78 P C 0.205 177.553 177.300 0.079 0.000 1.193 78 P CA 0.387 63.397 63.100 -0.149 0.000 0.763 78 P CB 0.038 31.710 31.700 -0.047 0.000 0.810 79 F N -1.076 118.772 119.950 -0.170 0.000 2.666 79 F HA -0.245 4.282 4.527 0.000 0.000 0.458 79 F C 0.954 176.915 175.800 0.267 0.000 0.561 79 F CA 0.983 58.977 58.000 -0.011 0.000 1.129 79 F CB -1.600 37.427 39.000 0.046 0.000 1.751 79 F HN 0.337 nan 8.300 nan 0.000 0.275 80 E N 1.587 121.984 120.200 0.329 0.000 2.417 80 E HA 0.255 4.605 4.350 0.000 0.000 0.261 80 E C -0.018 176.787 176.600 0.342 0.000 1.000 80 E CA 0.589 57.166 56.400 0.295 0.000 0.919 80 E CB 0.703 30.509 29.700 0.176 0.000 0.955 80 E HN 0.145 nan 8.360 nan 0.000 0.455 81 S N 5.369 121.235 115.700 0.276 0.000 2.524 81 S HA 0.325 4.795 4.470 0.000 0.000 0.227 81 S C -2.140 172.569 174.600 0.181 0.000 1.304 81 S CA -1.455 56.844 58.200 0.165 0.000 1.185 81 S CB 1.087 64.323 63.200 0.059 0.000 1.104 81 S HN 0.395 nan 8.310 nan 0.000 0.475 82 P HA -0.078 nan 4.420 nan 0.000 0.218 82 P C 0.896 178.274 177.300 0.131 0.000 1.148 82 P CA 0.966 64.138 63.100 0.119 0.000 0.822 82 P CB -0.002 31.748 31.700 0.083 0.000 0.784 83 N N -1.367 117.405 118.700 0.120 0.000 2.336 83 N HA -0.057 4.683 4.740 0.000 0.000 0.189 83 N C 0.226 175.865 175.510 0.216 0.000 1.113 83 N CA -0.468 52.658 53.050 0.127 0.000 0.858 83 N CB -1.157 37.372 38.487 0.070 0.000 0.970 83 N HN -0.051 nan 8.380 nan 0.000 0.471 84 F N 0.081 120.055 119.950 0.041 0.000 2.983 84 F HA -0.261 4.266 4.527 0.000 0.000 0.288 84 F C 0.490 176.309 175.800 0.031 0.000 0.980 84 F CA 0.643 58.681 58.000 0.062 0.000 0.965 84 F CB -1.724 37.339 39.000 0.104 0.000 0.967 84 F HN 0.205 nan 8.300 nan 0.000 0.800 85 T N -0.196 114.280 114.554 -0.130 0.000 2.959 85 T HA 0.139 4.489 4.350 0.000 0.000 0.254 85 T C 0.609 175.164 174.700 -0.242 0.000 1.003 85 T CA 0.053 62.054 62.100 -0.165 0.000 0.950 85 T CB 0.146 68.964 68.868 -0.083 0.000 1.090 85 T HN 0.032 nan 8.240 nan 0.000 0.503 86 K N 2.338 122.551 120.400 -0.312 0.000 2.276 86 K HA 0.314 4.634 4.320 0.000 0.000 0.283 86 K C 0.823 177.289 176.600 -0.224 0.000 1.044 86 K CA -0.189 55.878 56.287 -0.367 0.000 0.944 86 K CB 1.383 33.409 32.500 -0.790 0.000 1.012 86 K HN 0.191 nan 8.250 nan 0.000 0.472 87 K N 0.963 121.292 120.400 -0.117 0.000 2.103 87 K HA -0.128 4.192 4.320 0.000 0.000 0.207 87 K C 1.952 178.577 176.600 0.042 0.000 1.048 87 K CA 1.360 57.623 56.287 -0.040 0.000 0.930 87 K CB 0.067 32.575 32.500 0.013 0.000 0.716 87 K HN 0.403 nan 8.250 nan 0.000 0.444 88 S N 1.181 116.983 115.700 0.169 0.000 2.353 88 S HA -0.159 4.311 4.470 0.000 0.000 0.222 88 S C 1.940 176.670 174.600 0.217 0.000 1.035 88 S CA 1.243 59.597 58.200 0.257 0.000 1.025 88 S CB -0.204 63.264 63.200 0.445 0.000 0.902 88 S HN 0.199 nan 8.310 nan 0.000 0.440 89 I N 1.433 122.166 120.570 0.272 0.000 2.439 89 I HA -0.063 4.107 4.170 0.000 0.000 0.251 89 I C 1.909 178.119 176.117 0.155 0.000 1.139 89 I CA 1.365 62.831 61.300 0.276 0.000 1.438 89 I CB -0.184 38.067 38.000 0.419 0.000 1.085 89 I HN 0.097 nan 8.210 nan 0.000 0.427 90 K N -0.011 120.322 120.400 -0.111 0.000 2.097 90 K HA -0.124 4.196 4.320 0.000 0.000 0.205 90 K C 1.995 178.599 176.600 0.006 0.000 1.050 90 K CA 1.127 57.264 56.287 -0.250 0.000 0.938 90 K CB -0.070 32.154 32.500 -0.460 0.000 0.718 90 K HN 0.229 nan 8.250 nan 0.000 0.442 91 E N 0.859 121.054 120.200 -0.009 0.000 2.072 91 E HA -0.106 4.244 4.350 0.000 0.000 0.190 91 E C 2.068 178.635 176.600 -0.055 0.000 0.982 91 E CA 0.850 57.246 56.400 -0.005 0.000 0.803 91 E CB -0.142 29.564 29.700 0.010 0.000 0.755 91 E HN 0.291 nan 8.360 nan 0.000 0.453 92 I N 1.361 121.880 120.570 -0.085 0.000 2.151 92 I HA -0.326 3.844 4.170 0.000 0.000 0.243 92 I C 2.476 178.345 176.117 -0.413 0.000 1.080 92 I CA 1.381 62.544 61.300 -0.229 0.000 1.339 92 I CB -0.353 37.519 38.000 -0.213 0.000 1.039 92 I HN 0.016 nan 8.210 nan 0.000 0.409 93 A N -0.163 122.446 122.820 -0.351 0.000 1.908 93 A HA -0.230 4.090 4.320 0.000 0.000 0.218 93 A C 2.463 179.951 177.584 -0.160 0.000 1.181 93 A CA 2.321 54.075 52.037 -0.470 0.000 0.627 93 A CB -0.813 18.256 19.000 0.115 0.000 0.818 93 A HN 0.410 nan 8.150 nan 0.000 0.445 94 S N 0.060 115.783 115.700 0.038 0.000 2.382 94 S HA -0.118 4.352 4.470 0.000 0.000 0.228 94 S C 2.260 176.858 174.600 -0.002 0.000 1.027 94 S CA 1.477 59.734 58.200 0.096 0.000 0.991 94 S CB -0.266 62.986 63.200 0.088 0.000 0.823 94 S HN 0.659 nan 8.310 nan 0.000 0.469 95 S N 1.349 116.983 115.700 -0.110 0.000 2.371 95 S HA 0.055 4.525 4.470 0.000 0.000 0.224 95 S C 1.750 176.267 174.600 -0.138 0.000 1.029 95 S CA 0.703 58.813 58.200 -0.150 0.000 0.978 95 S CB -0.236 62.826 63.200 -0.230 0.000 0.833 95 S HN 0.359 nan 8.310 nan 0.000 0.466 96 I N 1.590 122.027 120.570 -0.222 0.000 2.394 96 I HA -0.058 4.112 4.170 0.000 0.000 0.251 96 I C 2.544 178.741 176.117 0.132 0.000 1.136 96 I CA 0.918 62.134 61.300 -0.140 0.000 1.425 96 I CB -1.629 36.118 38.000 -0.421 0.000 1.079 96 I HN 0.284 nan 8.210 nan 0.000 0.425 97 S N 0.968 116.769 115.700 0.168 0.000 2.356 97 S HA -0.169 4.301 4.470 0.000 0.000 0.223 97 S C 2.209 176.899 174.600 0.149 0.000 1.032 97 S CA 1.210 59.550 58.200 0.233 0.000 1.005 97 S CB -0.069 63.306 63.200 0.291 0.000 0.867 97 S HN 0.378 nan 8.310 nan 0.000 0.449 98 R N 0.259 120.817 120.500 0.097 0.000 2.096 98 R HA 0.039 4.379 4.340 0.000 0.000 0.235 98 R C 2.401 178.753 176.300 0.087 0.000 1.127 98 R CA 1.327 57.471 56.100 0.074 0.000 0.968 98 R CB -0.438 29.883 30.300 0.035 0.000 0.861 98 R HN 0.418 nan 8.270 nan 0.000 0.440 99 L N 0.536 121.814 121.223 0.092 0.000 2.023 99 L HA -0.115 4.225 4.340 0.000 0.000 0.205 99 L C 2.222 179.175 176.870 0.139 0.000 1.073 99 L CA 1.924 56.835 54.840 0.120 0.000 0.745 99 L CB -0.366 41.759 42.059 0.109 0.000 0.900 99 L HN 0.336 nan 8.230 nan 0.000 0.435 100 T N -4.373 110.284 114.554 0.171 0.000 3.067 100 T HA 0.147 4.497 4.350 0.000 0.000 0.257 100 T C 1.370 176.152 174.700 0.136 0.000 1.105 100 T CA 0.564 62.775 62.100 0.186 0.000 1.104 100 T CB 0.348 69.389 68.868 0.288 0.000 0.925 100 T HN 0.534 nan 8.240 nan 0.000 0.498 101 G N 0.868 109.739 108.800 0.117 0.000 2.143 101 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 101 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 101 G C 0.041 174.978 174.900 0.061 0.000 0.981 101 G CA -0.022 45.128 45.100 0.083 0.000 0.665 101 G HN 0.718 nan 8.290 nan 0.000 0.528 102 V N 2.143 122.084 119.914 0.045 0.000 2.389 102 V HA 0.427 4.547 4.120 0.000 0.000 0.264 102 V C 1.650 177.738 176.094 -0.010 0.000 1.049 102 V CA 0.370 62.628 62.300 -0.070 0.000 0.932 102 V CB 0.762 32.373 31.823 -0.355 0.000 1.011 102 V HN 0.508 nan 8.190 nan 0.000 0.475 103 I N -0.343 120.265 120.570 0.064 0.000 4.035 103 I HA 0.419 4.589 4.170 0.000 0.000 0.321 103 I C 0.051 176.221 176.117 0.088 0.000 1.289 103 I CA 0.264 61.637 61.300 0.123 0.000 1.236 103 I CB 0.500 38.540 38.000 0.067 0.000 1.076 103 I HN 0.329 nan 8.210 nan 0.000 0.418 104 D N 2.390 122.843 120.400 0.089 0.000 2.349 104 D HA 0.461 5.101 4.640 0.000 0.000 0.232 104 D C -1.237 175.173 176.300 0.182 0.000 1.071 104 D CA 0.100 54.123 54.000 0.038 0.000 0.832 104 D CB 1.513 42.335 40.800 0.038 0.000 1.086 104 D HN 0.328 nan 8.370 nan 0.000 0.504 105 Y N -1.335 118.960 120.300 -0.009 0.000 2.677 105 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 105 Y C 0.071 175.921 175.900 -0.084 0.000 1.196 105 Y CA -0.967 57.086 58.100 -0.078 0.000 1.059 105 Y CB 1.257 39.564 38.460 -0.256 0.000 1.315 105 Y HN -0.073 nan 8.280 nan 0.000 0.455 106 K N 0.714 121.118 120.400 0.007 0.000 2.360 106 K HA 0.519 4.839 4.320 0.000 0.000 0.196 106 K C 0.065 176.485 176.600 -0.301 0.000 1.049 106 K CA 0.552 56.786 56.287 -0.088 0.000 1.049 106 K CB 1.078 33.568 32.500 -0.016 0.000 0.881 106 K HN 1.044 nan 8.250 nan 0.000 0.542 107 G N -0.245 108.321 108.800 -0.389 0.000 2.495 107 G HA2 0.323 4.284 3.960 0.000 0.000 0.294 107 G HA3 0.323 4.284 3.960 0.000 0.000 0.294 107 G C -2.383 172.271 174.900 -0.409 0.000 1.397 107 G CA -0.594 43.965 45.100 -0.902 0.000 0.790 107 G HN 0.016 nan 8.290 nan 0.000 0.486 108 Y N 0.602 120.674 120.300 -0.380 0.000 2.479 108 Y HA 0.690 5.240 4.550 0.000 0.000 0.338 108 Y C -1.259 174.639 175.900 -0.003 0.000 1.055 108 Y CA -1.072 56.918 58.100 -0.183 0.000 1.023 108 Y CB 2.549 40.917 38.460 -0.153 0.000 1.287 108 Y HN 0.628 nan 8.280 nan 0.000 0.447 109 N N 5.480 123.889 118.700 -0.485 0.000 2.480 109 N HA 0.269 5.009 4.740 0.000 0.000 0.289 109 N C -0.515 174.794 175.510 -0.335 0.000 1.073 109 N CA -0.395 52.529 53.050 -0.211 0.000 0.885 109 N CB 1.470 39.892 38.487 -0.108 0.000 1.421 109 N HN 0.895 nan 8.380 nan 0.000 0.503 110 L N 2.197 123.370 121.223 -0.084 0.000 2.551 110 L HA 0.061 4.402 4.340 0.000 0.000 0.228 110 L C 1.326 178.209 176.870 0.021 0.000 1.153 110 L CA 0.476 55.313 54.840 -0.004 0.000 0.851 110 L CB -0.111 41.991 42.059 0.072 0.000 0.959 110 L HN 0.492 nan 8.230 nan 0.000 0.451 111 N N 0.614 119.326 118.700 0.020 0.000 2.398 111 N HA -0.014 4.726 4.740 0.000 0.000 0.188 111 N C 1.219 176.731 175.510 0.004 0.000 1.122 111 N CA 0.349 53.426 53.050 0.045 0.000 0.866 111 N CB 0.221 38.753 38.487 0.076 0.000 0.970 111 N HN 0.463 nan 8.380 nan 0.000 0.462 112 I N -2.575 117.964 120.570 -0.052 0.000 3.927 112 I HA 0.400 4.570 4.170 0.000 0.000 0.332 112 I C -0.644 175.427 176.117 -0.077 0.000 1.485 112 I CA -0.289 60.976 61.300 -0.058 0.000 1.131 112 I CB 0.059 38.019 38.000 -0.068 0.000 1.092 112 I HN -0.182 nan 8.210 nan 0.000 0.410 113 I N 2.298 122.820 120.570 -0.079 0.000 2.336 113 I HA 0.283 4.454 4.170 0.000 0.000 0.292 113 I C -0.404 175.652 176.117 -0.102 0.000 0.991 113 I CA -0.542 60.696 61.300 -0.104 0.000 1.227 113 I CB 0.987 38.919 38.000 -0.113 0.000 1.366 113 I HN 0.046 nan 8.210 nan 0.000 0.466 114 D N 5.525 125.857 120.400 -0.114 0.000 2.417 114 D HA 0.221 4.861 4.640 0.000 0.000 0.250 114 D C 1.114 177.331 176.300 -0.137 0.000 1.166 114 D CA 0.860 54.798 54.000 -0.103 0.000 0.881 114 D CB 1.297 42.044 40.800 -0.088 0.000 1.164 114 D HN 0.938 nan 8.370 nan 0.000 0.467 115 G N 1.244 109.980 108.800 -0.106 0.000 2.175 115 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 115 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 115 G C 0.091 174.932 174.900 -0.099 0.000 0.982 115 G CA 0.026 45.060 45.100 -0.110 0.000 0.641 115 G HN 0.501 nan 8.290 nan 0.000 0.527 116 V N 1.280 121.146 119.914 -0.080 0.000 2.540 116 V HA 0.708 4.828 4.120 0.000 0.000 0.302 116 V C 0.082 176.199 176.094 0.039 0.000 1.035 116 V CA -0.732 61.557 62.300 -0.018 0.000 0.873 116 V CB 2.073 33.885 31.823 -0.017 0.000 0.992 116 V HN 0.395 nan 8.190 nan 0.000 0.428 117 I N 7.652 128.271 120.570 0.081 0.000 2.382 117 I HA 0.534 4.704 4.170 0.000 0.000 0.286 117 I C -2.354 173.901 176.117 0.230 0.000 1.002 117 I CA -2.386 59.004 61.300 0.149 0.000 1.135 117 I CB 2.572 40.656 38.000 0.140 0.000 1.288 117 I HN 0.461 nan 8.210 nan 0.000 0.448 118 P HA 0.109 nan 4.420 nan 0.000 0.279 118 P C -1.492 176.096 177.300 0.480 0.000 1.239 118 P CA -0.141 63.160 63.100 0.336 0.000 0.789 118 P CB 0.775 32.667 31.700 0.320 0.000 0.933 119 W N 3.169 124.604 121.300 0.226 0.000 3.032 119 W HA 0.274 4.934 4.660 -0.000 0.000 0.335 119 W C -1.350 175.219 176.519 0.083 0.000 1.154 119 W CA -0.546 56.885 57.345 0.143 0.000 1.204 119 W CB 2.600 32.151 29.460 0.152 0.000 1.416 119 W HN 0.247 nan 8.180 nan 0.000 0.521 120 N N 4.157 122.441 118.700 -0.694 0.000 2.446 120 N HA 0.071 4.811 4.740 0.000 0.000 0.265 120 N C 0.403 175.544 175.510 -0.615 0.000 0.975 120 N CA -0.285 52.418 53.050 -0.578 0.000 0.928 120 N CB 1.247 39.343 38.487 -0.651 0.000 1.160 120 N HN 0.457 nan 8.380 nan 0.000 0.495 121 Y N 3.139 123.277 120.300 -0.269 0.000 2.070 121 Y HA -0.168 4.382 4.550 0.000 0.000 0.280 121 Y C -0.070 175.631 175.900 -0.332 0.000 1.148 121 Y CA 1.731 59.733 58.100 -0.164 0.000 1.125 121 Y CB -0.045 38.297 38.460 -0.195 0.000 0.975 121 Y HN 0.453 nan 8.280 nan 0.000 0.492 122 Y N -0.217 119.936 120.300 -0.245 0.000 2.310 122 Y HA 0.292 4.842 4.550 -0.000 0.000 0.326 122 Y C 0.446 175.787 175.900 -0.931 0.000 1.151 122 Y CA -1.128 56.658 58.100 -0.523 0.000 1.195 122 Y CB 0.657 38.994 38.460 -0.205 0.000 1.210 122 Y HN -0.089 nan 8.280 nan 0.000 0.483 123 L N 1.688 121.922 121.223 -1.649 0.000 2.592 123 L HA 0.198 4.538 4.340 0.000 0.000 0.227 123 L C 0.328 176.493 176.870 -1.174 0.000 1.127 123 L CA 0.204 54.089 54.840 -1.591 0.000 0.884 123 L CB -0.751 40.095 42.059 -2.021 0.000 1.065 123 L HN 0.656 nan 8.230 nan 0.000 0.457 124 S N -1.774 113.452 115.700 -0.790 0.000 2.615 124 S HA 0.734 5.204 4.470 0.000 0.000 0.269 124 S C -0.742 173.837 174.600 -0.035 0.000 1.161 124 S CA -0.841 57.242 58.200 -0.194 0.000 0.817 124 S CB 1.697 64.886 63.200 -0.018 0.000 1.131 124 S HN 0.099 nan 8.310 nan 0.000 0.467 125 C N 0.149 119.365 119.300 -0.140 0.000 2.888 125 C HA 0.776 5.236 4.460 0.000 0.000 0.308 125 C C -0.379 174.297 174.990 -0.522 0.000 1.213 125 C CA -0.924 57.892 59.018 -0.338 0.000 1.461 125 C CB 0.750 28.404 27.740 -0.144 0.000 1.934 125 C HN 1.247 nan 8.230 nan 0.000 0.474 126 K N 1.701 121.620 120.400 -0.801 0.000 2.491 126 K HA 0.174 4.494 4.320 0.000 0.000 0.279 126 K C 0.098 176.622 176.600 -0.126 0.000 1.026 126 K CA -0.268 55.829 56.287 -0.318 0.000 1.070 126 K CB 0.260 32.704 32.500 -0.093 0.000 0.887 126 K HN 0.779 nan 8.250 nan 0.000 0.481 127 L N 5.282 126.477 121.223 -0.047 0.000 2.706 127 L HA -0.074 4.266 4.340 0.000 0.000 0.282 127 L C 1.154 178.017 176.870 -0.011 0.000 1.219 127 L CA 2.302 57.134 54.840 -0.013 0.000 0.935 127 L CB -0.288 41.779 42.059 0.012 0.000 1.204 127 L HN 0.989 nan 8.230 nan 0.000 0.491 128 G N 3.103 111.898 108.800 -0.008 0.000 2.176 128 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 128 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 128 G C 0.226 175.122 174.900 -0.007 0.000 0.979 128 G CA 0.324 45.423 45.100 -0.002 0.000 0.641 128 G HN 0.637 nan 8.290 nan 0.000 0.530 129 E N 1.288 121.475 120.200 -0.022 0.000 2.518 129 E HA 0.375 4.725 4.350 0.000 0.000 0.240 129 E C -0.233 176.349 176.600 -0.028 0.000 0.996 129 E CA -0.438 55.949 56.400 -0.022 0.000 0.768 129 E CB 0.980 30.669 29.700 -0.019 0.000 1.329 129 E HN 0.172 nan 8.360 nan 0.000 0.408 130 T N 2.512 117.057 114.554 -0.015 0.000 2.933 130 T HA -0.055 4.296 4.350 0.000 0.000 0.306 130 T C 0.713 175.415 174.700 0.003 0.000 1.045 130 T CA 0.405 62.500 62.100 -0.008 0.000 1.143 130 T CB 0.176 69.036 68.868 -0.013 0.000 1.003 130 T HN 0.592 nan 8.240 nan 0.000 0.540 131 K N 0.272 120.695 120.400 0.038 0.000 3.472 131 K HA -0.238 4.082 4.320 0.000 0.000 0.315 131 K C 1.737 178.325 176.600 -0.019 0.000 1.320 131 K CA 0.983 57.308 56.287 0.063 0.000 0.962 131 K CB -1.855 30.684 32.500 0.065 0.000 1.251 131 K HN 0.811 nan 8.250 nan 0.000 0.443 132 S N -0.571 115.124 115.700 -0.010 0.000 2.442 132 S HA -0.146 4.324 4.470 0.000 0.000 0.236 132 S C 1.029 175.724 174.600 0.159 0.000 1.007 132 S CA 0.984 59.201 58.200 0.027 0.000 0.965 132 S CB -0.273 62.934 63.200 0.011 0.000 0.773 132 S HN 0.531 nan 8.310 nan 0.000 0.504 133 H N 0.157 119.204 119.070 -0.039 0.000 2.488 133 H HA 0.532 5.088 4.556 0.000 0.000 0.294 133 H C 1.829 177.011 175.328 -0.244 0.000 1.088 133 H CA -0.058 56.011 56.048 0.035 0.000 1.086 133 H CB 0.301 30.247 29.762 0.306 0.000 1.569 133 H HN 0.526 nan 8.280 nan 0.000 0.548 134 A N 1.355 123.891 122.820 -0.473 0.000 1.940 134 A HA -0.168 4.152 4.320 0.000 0.000 0.219 134 A C 2.238 179.534 177.584 -0.480 0.000 1.176 134 A CA 1.363 52.848 52.037 -0.920 0.000 0.631 134 A CB -0.650 18.004 19.000 -0.577 0.000 0.814 134 A HN 0.607 nan 8.150 nan 0.000 0.446 135 I N -4.803 115.499 120.570 -0.447 0.000 2.830 135 I HA -0.109 4.061 4.170 0.000 0.000 0.263 135 I C 1.981 177.816 176.117 -0.469 0.000 1.230 135 I CA 1.241 62.262 61.300 -0.465 0.000 1.480 135 I CB -0.334 37.327 38.000 -0.564 0.000 1.095 135 I HN 0.226 nan 8.210 nan 0.000 0.455 136 Y N -0.226 119.889 120.300 -0.308 0.000 2.389 136 Y HA 0.131 4.681 4.550 0.000 0.000 0.292 136 Y C 1.714 177.337 175.900 -0.463 0.000 1.117 136 Y CA 0.566 58.397 58.100 -0.449 0.000 1.195 136 Y CB -0.622 37.436 38.460 -0.670 0.000 1.076 136 Y HN 0.106 nan 8.280 nan 0.000 0.548 137 W N 0.222 121.501 121.300 -0.035 0.000 3.003 137 W HA 0.046 4.706 4.660 -0.000 0.000 0.257 137 W C 1.830 178.339 176.519 -0.016 0.000 1.308 137 W CA 0.469 57.813 57.345 -0.002 0.000 1.529 137 W CB -0.183 29.314 29.460 0.062 0.000 1.115 137 W HN 0.027 nan 8.180 nan 0.000 0.659 138 D N 1.562 122.035 120.400 0.121 0.000 2.723 138 D HA -0.325 4.315 4.640 0.000 0.000 0.208 138 D C 1.666 177.985 176.300 0.032 0.000 1.050 138 D CA 2.447 56.508 54.000 0.102 0.000 0.893 138 D CB -0.123 40.665 40.800 -0.020 0.000 1.062 138 D HN 0.086 nan 8.370 nan 0.000 0.478 139 K N -0.716 119.578 120.400 -0.176 0.000 2.103 139 K HA 0.052 4.372 4.320 0.000 0.000 0.204 139 K C 2.520 178.971 176.600 -0.250 0.000 1.052 139 K CA 0.765 56.839 56.287 -0.354 0.000 0.945 139 K CB -0.108 31.853 32.500 -0.900 0.000 0.722 139 K HN 0.299 nan 8.250 nan 0.000 0.443 140 I N 0.990 121.463 120.570 -0.162 0.000 2.151 140 I HA -0.356 3.814 4.170 0.000 0.000 0.243 140 I C 2.162 178.408 176.117 0.214 0.000 1.080 140 I CA 1.258 62.689 61.300 0.218 0.000 1.339 140 I CB -0.231 38.043 38.000 0.456 0.000 1.039 140 I HN 0.080 nan 8.210 nan 0.000 0.409 141 S N 0.179 115.936 115.700 0.095 0.000 2.356 141 S HA -0.239 4.231 4.470 0.000 0.000 0.223 141 S C 1.988 176.518 174.600 -0.117 0.000 1.032 141 S CA 1.447 59.515 58.200 -0.221 0.000 1.005 141 S CB -0.248 62.498 63.200 -0.755 0.000 0.867 141 S HN 0.358 nan 8.310 nan 0.000 0.449 142 K N 0.844 121.290 120.400 0.077 0.000 2.032 142 K HA -0.115 4.205 4.320 0.000 0.000 0.209 142 K C 2.181 178.913 176.600 0.220 0.000 1.048 142 K CA 1.260 57.686 56.287 0.232 0.000 0.927 142 K CB -0.353 32.269 32.500 0.204 0.000 0.712 142 K HN 0.216 nan 8.250 nan 0.000 0.441 143 L N 1.426 122.781 121.223 0.220 0.000 2.013 143 L HA -0.203 4.137 4.340 0.000 0.000 0.212 143 L C 2.014 179.047 176.870 0.271 0.000 1.073 143 L CA 1.670 56.665 54.840 0.259 0.000 0.753 143 L CB -0.297 41.962 42.059 0.334 0.000 0.890 143 L HN 0.255 nan 8.230 nan 0.000 0.432 144 L N -1.633 119.771 121.223 0.300 0.000 2.072 144 L HA -0.160 4.180 4.340 0.000 0.000 0.205 144 L C 2.450 179.445 176.870 0.208 0.000 1.079 144 L CA 0.835 55.896 54.840 0.368 0.000 0.752 144 L CB -0.570 41.802 42.059 0.521 0.000 0.906 144 L HN 0.338 nan 8.230 nan 0.000 0.436 145 L N -0.236 121.102 121.223 0.192 0.000 2.093 145 L HA -0.185 4.155 4.340 0.000 0.000 0.208 145 L C 2.566 179.493 176.870 0.095 0.000 1.085 145 L CA 1.612 56.514 54.840 0.104 0.000 0.755 145 L CB -0.468 41.797 42.059 0.344 0.000 0.904 145 L HN 0.212 nan 8.230 nan 0.000 0.435 146 Q N -1.408 118.486 119.800 0.157 0.000 2.112 146 Q HA -0.313 4.027 4.340 0.000 0.000 0.206 146 Q C 2.174 178.235 176.000 0.101 0.000 0.987 146 Q CA 2.053 57.931 55.803 0.124 0.000 0.858 146 Q CB -0.360 28.466 28.738 0.147 0.000 0.905 146 Q HN 0.635 nan 8.270 nan 0.000 0.420 147 H N 0.407 119.500 119.070 0.039 0.000 2.321 147 H HA -0.080 4.476 4.556 0.000 0.000 0.300 147 H C 1.811 177.131 175.328 -0.013 0.000 1.087 147 H CA 1.746 57.802 56.048 0.014 0.000 1.319 147 H CB -0.175 29.612 29.762 0.041 0.000 1.379 147 H HN 0.148 nan 8.280 nan 0.000 0.501 148 I N 0.123 120.596 120.570 -0.162 0.000 2.151 148 I HA -0.309 3.861 4.170 0.000 0.000 0.243 148 I C 2.236 178.274 176.117 -0.132 0.000 1.080 148 I CA 2.011 63.144 61.300 -0.278 0.000 1.339 148 I CB -0.445 37.333 38.000 -0.369 0.000 1.039 148 I HN 0.510 nan 8.210 nan 0.000 0.409 149 T N -2.331 112.167 114.554 -0.094 0.000 3.163 149 T HA -0.046 4.305 4.350 0.000 0.000 0.260 149 T C 1.547 176.184 174.700 -0.106 0.000 1.156 149 T CA 0.489 62.546 62.100 -0.072 0.000 1.072 149 T CB -0.251 68.598 68.868 -0.033 0.000 0.937 149 T HN 0.295 nan 8.240 nan 0.000 0.528 150 K N -0.087 120.208 120.400 -0.176 0.000 2.432 150 K HA 0.062 4.382 4.320 0.000 0.000 0.196 150 K C 1.847 178.160 176.600 -0.480 0.000 1.038 150 K CA 0.654 56.746 56.287 -0.326 0.000 0.986 150 K CB 0.048 32.292 32.500 -0.427 0.000 0.782 150 K HN 0.598 nan 8.250 nan 0.000 0.485 151 H N -1.087 117.836 119.070 -0.245 0.000 2.426 151 H HA 0.054 4.610 4.556 0.000 0.000 0.286 151 H C 0.974 176.203 175.328 -0.165 0.000 0.990 151 H CA 0.333 56.245 56.048 -0.228 0.000 1.237 151 H CB 0.124 29.696 29.762 -0.316 0.000 1.466 151 H HN -0.030 nan 8.280 nan 0.000 0.525 152 V N 0.254 120.155 119.914 -0.023 0.000 3.133 152 V HA 0.182 4.302 4.120 0.000 0.000 0.305 152 V C 0.962 177.030 176.094 -0.043 0.000 1.084 152 V CA -0.081 62.197 62.300 -0.038 0.000 1.089 152 V CB 1.666 33.468 31.823 -0.036 0.000 1.073 152 V HN 0.151 nan 8.190 nan 0.000 0.477 153 S N 0.986 116.666 115.700 -0.033 0.000 2.497 153 S HA 0.308 4.778 4.470 0.000 0.000 0.221 153 S C 0.330 174.919 174.600 -0.017 0.000 1.037 153 S CA 0.230 58.412 58.200 -0.031 0.000 0.920 153 S CB 0.523 63.705 63.200 -0.031 0.000 0.800 153 S HN 0.656 nan 8.310 nan 0.000 0.505 154 V N 2.826 122.739 119.914 -0.002 0.000 2.531 154 V HA 0.513 4.633 4.120 0.000 0.000 0.301 154 V C -1.118 174.998 176.094 0.036 0.000 1.034 154 V CA -0.832 61.478 62.300 0.017 0.000 0.865 154 V CB 1.771 33.611 31.823 0.030 0.000 0.995 154 V HN 0.253 nan 8.190 nan 0.000 0.424 155 L N 5.744 126.984 121.223 0.028 0.000 2.272 155 L HA 0.589 4.929 4.340 0.000 0.000 0.289 155 L C -1.202 175.711 176.870 0.073 0.000 1.032 155 L CA -0.240 54.617 54.840 0.029 0.000 0.810 155 L CB 1.049 43.099 42.059 -0.015 0.000 1.205 155 L HN 0.665 nan 8.230 nan 0.000 0.422 156 Y N 5.725 125.976 120.300 -0.081 0.000 2.356 156 Y HA 0.505 5.055 4.550 -0.000 0.000 0.334 156 Y C -0.851 174.921 175.900 -0.213 0.000 0.958 156 Y CA -1.626 56.403 58.100 -0.119 0.000 1.196 156 Y CB 0.708 39.126 38.460 -0.069 0.000 1.137 156 Y HN 0.693 nan 8.280 nan 0.000 0.485 157 C N 7.216 126.311 119.300 -0.341 0.000 2.341 157 C HA 0.575 5.035 4.460 0.000 0.000 0.338 157 C C -0.048 174.588 174.990 -0.591 0.000 1.257 157 C CA -1.068 57.483 59.018 -0.779 0.000 1.883 157 C CB 0.193 27.249 27.740 -1.140 0.000 2.334 157 C HN 0.786 nan 8.230 nan 0.000 0.524 158 L N 3.448 124.378 121.223 -0.489 0.000 2.265 158 L HA 0.656 4.996 4.340 0.000 0.000 0.289 158 L C 0.581 177.534 176.870 0.140 0.000 1.033 158 L CA 0.374 55.075 54.840 -0.231 0.000 0.814 158 L CB 0.928 42.794 42.059 -0.322 0.000 1.203 158 L HN 1.064 nan 8.230 nan 0.000 0.423 159 G N 2.857 111.758 108.800 0.167 0.000 3.373 159 G HA2 -0.152 3.808 3.960 0.000 0.000 0.685 159 G HA3 -0.152 3.808 3.960 0.000 0.000 0.685 159 G C 0.094 175.110 174.900 0.194 0.000 1.166 159 G CA -0.685 44.576 45.100 0.268 0.000 1.063 159 G HN 0.710 nan 8.290 nan 0.000 0.481 160 K N 0.598 121.037 120.400 0.064 0.000 2.103 160 K HA -0.080 4.240 4.320 0.000 0.000 0.204 160 K C 2.874 179.486 176.600 0.020 0.000 1.052 160 K CA 1.885 58.177 56.287 0.008 0.000 0.945 160 K CB -0.034 32.411 32.500 -0.092 0.000 0.722 160 K HN 0.738 nan 8.250 nan 0.000 0.443 161 T N -0.613 113.942 114.554 0.002 0.000 2.896 161 T HA -0.078 4.272 4.350 0.000 0.000 0.263 161 T C 1.466 176.133 174.700 -0.054 0.000 1.050 161 T CA 0.961 63.047 62.100 -0.024 0.000 1.140 161 T CB -0.147 68.696 68.868 -0.041 0.000 0.877 161 T HN -0.044 nan 8.240 nan 0.000 0.457 162 D N 0.787 121.144 120.400 -0.071 0.000 2.182 162 D HA -0.012 4.628 4.640 0.000 0.000 0.201 162 D C 0.936 176.952 176.300 -0.472 0.000 0.986 162 D CA 1.035 54.882 54.000 -0.256 0.000 0.847 162 D CB -0.259 40.380 40.800 -0.269 0.000 0.942 162 D HN 0.512 nan 8.370 nan 0.000 0.467 163 F N -0.096 119.796 119.950 -0.098 0.000 2.688 163 F HA 0.104 4.631 4.527 0.000 0.000 0.310 163 F C 2.053 177.787 175.800 -0.110 0.000 1.098 163 F CA -0.283 57.630 58.000 -0.145 0.000 1.228 163 F CB 0.138 39.049 39.000 -0.149 0.000 1.042 163 F HN -0.174 nan 8.300 nan 0.000 0.557 164 S N 0.659 116.383 115.700 0.041 0.000 2.398 164 S HA -0.351 4.119 4.470 0.000 0.000 0.220 164 S C 1.929 176.535 174.600 0.010 0.000 1.038 164 S CA 2.000 60.212 58.200 0.019 0.000 1.080 164 S CB -1.121 62.078 63.200 -0.000 0.000 1.039 164 S HN 0.555 nan 8.310 nan 0.000 0.419 165 N N 1.319 120.014 118.700 -0.009 0.000 2.166 165 N HA -0.030 4.710 4.740 0.000 0.000 0.186 165 N C 1.740 177.250 175.510 0.000 0.000 1.019 165 N CA 1.249 54.297 53.050 -0.002 0.000 0.856 165 N CB -0.453 38.032 38.487 -0.003 0.000 0.993 165 N HN 0.531 nan 8.380 nan 0.000 0.426 166 I N 0.093 120.642 120.570 -0.035 0.000 2.179 166 I HA -0.209 3.961 4.170 0.000 0.000 0.242 166 I C 2.754 178.870 176.117 -0.001 0.000 1.088 166 I CA 0.772 62.032 61.300 -0.067 0.000 1.357 166 I CB -0.218 37.591 38.000 -0.318 0.000 1.051 166 I HN 0.220 nan 8.210 nan 0.000 0.409 167 R N 0.927 121.449 120.500 0.036 0.000 2.115 167 R HA -0.007 4.333 4.340 0.000 0.000 0.226 167 R C 2.194 178.511 176.300 0.028 0.000 1.100 167 R CA 1.302 57.423 56.100 0.035 0.000 0.980 167 R CB -0.473 29.846 30.300 0.031 0.000 0.875 167 R HN 0.353 nan 8.270 nan 0.000 0.445 168 A N 1.388 124.223 122.820 0.025 0.000 2.139 168 A HA -0.190 4.130 4.320 0.000 0.000 0.221 168 A C 1.794 179.395 177.584 0.028 0.000 1.159 168 A CA 1.293 53.343 52.037 0.022 0.000 0.662 168 A CB -0.187 18.823 19.000 0.017 0.000 0.796 168 A HN 0.291 nan 8.150 nan 0.000 0.463 169 K N -1.162 119.261 120.400 0.039 0.000 2.011 169 K HA 0.053 4.373 4.320 0.000 0.000 0.216 169 K C 1.022 177.650 176.600 0.045 0.000 1.026 169 K CA 0.953 57.269 56.287 0.049 0.000 0.987 169 K CB -0.481 32.063 32.500 0.073 0.000 0.907 169 K HN 0.308 nan 8.250 nan 0.000 0.448 170 L N 2.141 123.398 121.223 0.057 0.000 2.737 170 L HA 0.075 4.415 4.340 0.000 0.000 0.236 170 L C -0.880 176.039 176.870 0.081 0.000 1.219 170 L CA 0.824 55.715 54.840 0.085 0.000 1.021 170 L CB -1.289 40.840 42.059 0.117 0.000 1.291 170 L HN 0.337 nan 8.230 nan 0.000 0.470 171 E N -0.513 119.722 120.200 0.059 0.000 2.340 171 E HA -0.180 4.170 4.350 0.000 0.000 0.240 171 E C -0.414 176.212 176.600 0.043 0.000 1.154 171 E CA 0.713 57.144 56.400 0.051 0.000 0.717 171 E CB -1.734 28.003 29.700 0.062 0.000 1.250 171 E HN 0.665 nan 8.360 nan 0.000 0.386 172 S N -1.262 114.458 115.700 0.033 0.000 2.536 172 S HA 0.656 5.126 4.470 0.000 0.000 0.271 172 S C -2.296 172.307 174.600 0.006 0.000 1.134 172 S CA -1.212 56.998 58.200 0.017 0.000 0.897 172 S CB 2.121 65.334 63.200 0.021 0.000 1.094 172 S HN -0.028 nan 8.310 nan 0.000 0.473 173 P HA 0.263 nan 4.420 nan 0.000 0.266 173 P C -0.199 177.092 177.300 -0.015 0.000 1.381 173 P CA -0.181 62.914 63.100 -0.009 0.000 0.940 173 P CB -0.126 31.566 31.700 -0.014 0.000 1.435 174 V N 0.789 120.693 119.914 -0.016 0.000 2.763 174 V HA 0.005 4.125 4.120 0.000 0.000 0.306 174 V C 0.875 176.959 176.094 -0.016 0.000 1.059 174 V CA 0.358 62.645 62.300 -0.020 0.000 1.138 174 V CB -0.443 31.367 31.823 -0.021 0.000 0.940 174 V HN 0.104 nan 8.190 nan 0.000 0.489 175 T N 4.371 118.915 114.554 -0.017 0.000 2.829 175 T HA 0.203 4.553 4.350 0.000 0.000 0.293 175 T C 0.304 174.999 174.700 -0.009 0.000 0.970 175 T CA 0.275 62.367 62.100 -0.014 0.000 1.168 175 T CB -0.122 68.737 68.868 -0.015 0.000 0.911 175 T HN 0.890 nan 8.240 nan 0.000 0.535 176 T N 4.519 119.066 114.554 -0.011 0.000 2.824 176 T HA 0.554 4.904 4.350 0.000 0.000 0.282 176 T C 0.097 174.792 174.700 -0.008 0.000 0.993 176 T CA -0.595 61.499 62.100 -0.010 0.000 0.967 176 T CB 0.916 69.772 68.868 -0.020 0.000 0.960 176 T HN 0.409 nan 8.240 nan 0.000 0.441 177 I N 2.600 123.178 120.570 0.015 0.000 2.354 177 I HA 0.477 4.647 4.170 0.000 0.000 0.292 177 I C -0.507 175.648 176.117 0.063 0.000 0.989 177 I CA -1.013 60.301 61.300 0.023 0.000 1.188 177 I CB 1.628 39.619 38.000 -0.015 0.000 1.342 177 I HN 0.251 nan 8.210 nan 0.000 0.457 178 V N 5.650 125.570 119.914 0.009 0.000 2.350 178 V HA 0.620 4.740 4.120 0.000 0.000 0.285 178 V C 0.555 176.629 176.094 -0.033 0.000 1.014 178 V CA -0.362 61.926 62.300 -0.021 0.000 0.831 178 V CB 1.099 32.897 31.823 -0.043 0.000 1.000 178 V HN 0.928 nan 8.190 nan 0.000 0.433 179 G N 2.550 111.373 108.800 0.039 0.000 2.667 179 G HA2 0.589 4.549 3.960 0.000 0.000 0.310 179 G HA3 0.589 4.549 3.960 0.000 0.000 0.310 179 G C -1.166 173.678 174.900 -0.093 0.000 1.259 179 G CA -0.679 44.413 45.100 -0.014 0.000 1.019 179 G HN 0.414 nan 8.290 nan 0.000 0.496 180 Y N -0.546 119.791 120.300 0.062 0.000 2.480 180 Y HA 0.172 4.722 4.550 -0.000 0.000 0.338 180 Y C 1.022 176.952 175.900 0.050 0.000 1.220 180 Y CA 0.270 58.395 58.100 0.042 0.000 1.430 180 Y CB 0.380 38.852 38.460 0.021 0.000 1.311 180 Y HN 0.574 nan 8.280 nan 0.000 0.575 181 H N 5.269 124.435 119.070 0.160 0.000 2.848 181 H HA 0.088 4.644 4.556 0.000 0.000 0.317 181 H C -1.411 173.976 175.328 0.098 0.000 1.046 181 H CA -1.473 54.634 56.048 0.099 0.000 1.470 181 H CB 1.036 30.833 29.762 0.058 0.000 1.483 181 H HN 0.391 nan 8.280 nan 0.000 0.548 182 P HA -0.085 nan 4.420 nan 0.000 0.226 182 P C 0.333 177.759 177.300 0.209 0.000 1.153 182 P CA 1.106 64.263 63.100 0.096 0.000 0.777 182 P CB 0.373 32.080 31.700 0.010 0.000 0.794 183 A N -1.068 122.021 122.820 0.449 0.000 2.430 183 A HA 0.571 4.891 4.320 0.000 0.000 0.243 183 A C 1.239 178.962 177.584 0.231 0.000 1.254 183 A CA 0.014 52.244 52.037 0.322 0.000 0.914 183 A CB -0.380 18.832 19.000 0.353 0.000 0.998 183 A HN 0.257 nan 8.150 nan 0.000 0.515 190 E N -0.345 119.909 120.200 0.090 0.000 2.778 190 E HA -0.263 4.087 4.350 0.000 0.000 0.342 190 E C -0.571 175.998 176.600 -0.051 0.000 1.381 190 E CA 0.521 56.925 56.400 0.006 0.000 1.173 190 E CB -1.036 28.651 29.700 -0.022 0.000 1.757 190 E HN -0.045 nan 8.360 nan 0.000 0.557 191 K N 1.512 121.818 120.400 -0.157 0.000 4.868 191 K HA -0.159 4.161 4.320 0.000 0.000 0.314 191 K C -0.993 175.456 176.600 -0.251 0.000 0.932 191 K CA 1.122 57.169 56.287 -0.400 0.000 0.998 191 K CB -1.470 30.606 32.500 -0.707 0.000 1.704 191 K HN 0.520 nan 8.250 nan 0.000 0.426 192 D N 1.925 122.226 120.400 -0.166 0.000 2.895 192 D HA 0.043 4.683 4.640 0.000 0.000 0.258 192 D C -0.277 175.953 176.300 -0.117 0.000 1.311 192 D CA -0.304 53.628 54.000 -0.114 0.000 0.843 192 D CB 0.369 41.113 40.800 -0.094 0.000 1.055 192 D HN 0.124 nan 8.370 nan 0.000 0.486 193 R N 1.301 121.781 120.500 -0.034 0.000 2.870 193 R HA 0.140 4.480 4.340 0.000 0.000 0.254 193 R C 0.283 176.551 176.300 -0.052 0.000 1.392 193 R CA -0.164 55.946 56.100 0.017 0.000 1.322 193 R CB 0.439 30.890 30.300 0.252 0.000 1.205 193 R HN 0.149 nan 8.270 nan 0.000 0.597 194 S N 1.031 116.523 115.700 -0.347 0.000 2.616 194 S HA 0.708 5.178 4.470 0.000 0.000 0.277 194 S C -0.300 173.835 174.600 -0.773 0.000 1.234 194 S CA -0.455 57.490 58.200 -0.424 0.000 1.028 194 S CB 1.078 64.034 63.200 -0.407 0.000 0.988 194 S HN 0.353 nan 8.310 nan 0.000 0.522 195 F N 0.631 120.462 119.950 -0.199 0.000 3.362 195 F HA 0.207 4.734 4.527 0.000 0.000 0.360 195 F C 0.558 176.100 175.800 -0.430 0.000 1.163 195 F CA -0.736 57.112 58.000 -0.254 0.000 1.359 195 F CB 1.025 39.928 39.000 -0.162 0.000 1.735 195 F HN 0.761 nan 8.300 nan 0.000 0.763 196 E N 2.124 122.106 120.200 -0.363 0.000 2.516 196 E HA -0.046 4.304 4.350 0.000 0.000 0.199 196 E C 1.739 178.345 176.600 0.010 0.000 1.069 196 E CA 0.640 56.798 56.400 -0.403 0.000 0.876 196 E CB 0.514 29.429 29.700 -1.309 0.000 0.843 196 E HN 0.726 nan 8.360 nan 0.000 0.530 197 I N 1.521 122.140 120.570 0.083 0.000 2.202 197 I HA -0.249 3.921 4.170 0.000 0.000 0.242 197 I C 2.675 178.777 176.117 -0.025 0.000 1.091 197 I CA 1.086 62.422 61.300 0.061 0.000 1.368 197 I CB -0.215 37.731 38.000 -0.089 0.000 1.058 197 I HN 0.149 nan 8.210 nan 0.000 0.410 198 I N -0.939 119.592 120.570 -0.065 0.000 2.394 198 I HA -0.255 3.915 4.170 0.000 0.000 0.251 198 I C 2.300 178.391 176.117 -0.044 0.000 1.136 198 I CA 1.554 62.802 61.300 -0.087 0.000 1.425 198 I CB -0.634 37.314 38.000 -0.086 0.000 1.079 198 I HN 0.228 nan 8.210 nan 0.000 0.425 199 N N 1.841 120.525 118.700 -0.026 0.000 2.011 199 N HA -0.217 4.523 4.740 0.000 0.000 0.199 199 N C 2.063 177.617 175.510 0.073 0.000 1.047 199 N CA 3.027 56.102 53.050 0.041 0.000 0.863 199 N CB -0.348 38.231 38.487 0.154 0.000 1.056 199 N HN 0.541 nan 8.380 nan 0.000 0.427 200 V N -0.502 119.486 119.914 0.122 0.000 2.626 200 V HA -0.088 4.032 4.120 0.000 0.000 0.252 200 V C 2.587 178.691 176.094 0.016 0.000 1.067 200 V CA 0.943 63.284 62.300 0.067 0.000 1.081 200 V CB -0.706 31.174 31.823 0.095 0.000 0.686 200 V HN 0.169 nan 8.190 nan 0.000 0.468 201 L N 0.096 121.319 121.223 0.000 0.000 1.989 201 L HA -0.107 4.234 4.340 0.000 0.000 0.211 201 L C 2.549 179.404 176.870 -0.025 0.000 1.071 201 L CA 2.337 57.161 54.840 -0.027 0.000 0.749 201 L CB -0.911 41.115 42.059 -0.056 0.000 0.890 201 L HN 0.375 nan 8.230 nan 0.000 0.431 202 L N -0.855 120.355 121.223 -0.022 0.000 2.201 202 L HA -0.201 4.139 4.340 0.000 0.000 0.212 202 L C 2.436 179.295 176.870 -0.018 0.000 1.105 202 L CA 0.909 55.736 54.840 -0.021 0.000 0.775 202 L CB -0.317 41.730 42.059 -0.021 0.000 0.913 202 L HN 0.343 nan 8.230 nan 0.000 0.440 203 E N -0.057 120.135 120.200 -0.014 0.000 2.112 203 E HA -0.119 4.231 4.350 0.000 0.000 0.190 203 E C 2.228 178.813 176.600 -0.024 0.000 0.979 203 E CA 0.556 56.944 56.400 -0.020 0.000 0.814 203 E CB 0.040 29.726 29.700 -0.023 0.000 0.762 203 E HN 0.406 nan 8.360 nan 0.000 0.460 204 L N 1.471 122.680 121.223 -0.022 0.000 2.447 204 L HA -0.189 4.151 4.340 0.000 0.000 0.225 204 L C 0.975 177.831 176.870 -0.023 0.000 1.148 204 L CA 1.143 55.970 54.840 -0.023 0.000 0.808 204 L CB -0.636 41.410 42.059 -0.021 0.000 0.928 204 L HN 0.091 nan 8.230 nan 0.000 0.448 205 D N -0.162 120.225 120.400 -0.023 0.000 2.378 205 D HA -0.074 4.566 4.640 0.000 0.000 0.227 205 D C 1.381 177.668 176.300 -0.022 0.000 1.012 205 D CA 0.659 54.646 54.000 -0.022 0.000 0.905 205 D CB 0.138 40.925 40.800 -0.022 0.000 0.895 205 D HN 0.663 nan 8.370 nan 0.000 0.532 206 N N -2.189 116.496 118.700 -0.024 0.000 2.247 206 N HA -0.025 4.715 4.740 0.000 0.000 0.317 206 N C 0.159 175.652 175.510 -0.027 0.000 0.873 206 N CA -0.311 52.724 53.050 -0.025 0.000 0.629 206 N CB 0.934 39.406 38.487 -0.026 0.000 2.199 206 N HN -0.148 nan 8.380 nan 0.000 0.945 207 K N 1.241 121.623 120.400 -0.030 0.000 2.316 207 K HA 0.735 5.055 4.320 0.000 0.000 0.234 207 K C -0.701 175.876 176.600 -0.039 0.000 1.054 207 K CA -0.581 55.685 56.287 -0.035 0.000 0.879 207 K CB 1.923 34.400 32.500 -0.039 0.000 1.252 207 K HN 0.140 nan 8.250 nan 0.000 0.471 208 A N 2.064 124.856 122.820 -0.047 0.000 2.316 208 A HA 0.479 4.799 4.320 0.000 0.000 0.284 208 A C -2.198 175.342 177.584 -0.073 0.000 1.115 208 A CA -1.298 50.707 52.037 -0.055 0.000 0.812 208 A CB -0.201 18.765 19.000 -0.057 0.000 1.064 208 A HN 0.344 nan 8.150 nan 0.000 0.489 209 P HA 0.256 nan 4.420 nan 0.000 0.276 209 P C -0.556 176.627 177.300 -0.194 0.000 1.244 209 P CA -0.285 62.755 63.100 -0.100 0.000 0.801 209 P CB 0.575 32.239 31.700 -0.061 0.000 1.006 210 I N 2.105 122.476 120.570 -0.333 0.000 2.529 210 I HA 0.084 4.254 4.170 0.000 0.000 0.284 210 I C 1.014 176.746 176.117 -0.642 0.000 1.082 210 I CA -0.100 60.811 61.300 -0.647 0.000 1.406 210 I CB -0.642 36.590 38.000 -1.280 0.000 1.405 210 I HN 0.373 nan 8.210 nan 0.000 0.548 211 N N 5.764 124.191 118.700 -0.455 0.000 2.558 211 N HA 0.094 4.834 4.740 0.000 0.000 0.233 211 N C 0.435 175.828 175.510 -0.195 0.000 1.038 211 N CA -0.261 52.648 53.050 -0.235 0.000 0.934 211 N CB 0.265 38.694 38.487 -0.097 0.000 1.175 211 N HN 0.448 nan 8.380 nan 0.000 0.512 212 W N 2.537 123.866 121.300 0.049 0.000 2.519 212 W HA 0.071 4.731 4.660 0.000 0.000 0.266 212 W C 1.994 178.547 176.519 0.057 0.000 1.253 212 W CA 0.317 57.692 57.345 0.051 0.000 1.274 212 W CB 0.126 29.611 29.460 0.042 0.000 1.114 212 W HN 0.671 nan 8.180 nan 0.000 0.596 213 A N 0.019 123.028 122.820 0.315 0.000 2.121 213 A HA -0.214 4.106 4.320 0.000 0.000 0.218 213 A C 1.788 179.544 177.584 0.288 0.000 1.154 213 A CA 1.109 53.394 52.037 0.414 0.000 0.679 213 A CB -0.536 18.721 19.000 0.428 0.000 0.795 213 A HN 0.416 nan 8.150 nan 0.000 0.458 214 Q N -0.733 119.133 119.800 0.110 0.000 2.437 214 Q HA -0.081 4.259 4.340 0.000 0.000 0.210 214 Q C 1.914 177.837 176.000 -0.128 0.000 0.972 214 Q CA 0.727 56.544 55.803 0.023 0.000 0.903 214 Q CB -0.244 28.476 28.738 -0.030 0.000 0.967 214 Q HN 0.709 nan 8.270 nan 0.000 0.486 215 G N 0.026 108.627 108.800 -0.333 0.000 2.464 215 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 215 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 215 G C 0.162 174.455 174.900 -1.011 0.000 1.138 215 G CA -0.226 44.282 45.100 -0.987 0.000 0.793 215 G HN 0.096 nan 8.290 nan 0.000 0.539 216 F N 0.665 120.380 119.950 -0.391 0.000 2.563 216 F HA 0.369 4.896 4.527 0.000 0.000 0.363 216 F C 0.639 176.129 175.800 -0.517 0.000 1.123 216 F CA -0.328 57.405 58.000 -0.445 0.000 1.307 216 F CB 0.689 39.301 39.000 -0.647 0.000 1.115 216 F HN -0.157 nan 8.300 nan 0.000 0.592 217 I N 4.001 124.415 120.570 -0.259 0.000 2.362 217 I HA 0.281 4.451 4.170 0.000 0.000 0.289 217 I C -0.692 175.295 176.117 -0.217 0.000 0.994 217 I CA -0.679 60.509 61.300 -0.187 0.000 1.158 217 I CB 0.793 38.732 38.000 -0.101 0.000 1.315 217 I HN 0.440 nan 8.210 nan 0.000 0.451 218 Y N 0.000 120.353 120.300 0.088 0.000 2.660 218 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 218 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 218 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758