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 1jd2_1_2 DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENKIXXXSX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.564 177.584 -0.033 0.000 1.274 6 A CA 0.000 52.051 52.037 0.024 0.000 0.836 6 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 7 G N -1.091 107.610 108.800 -0.165 0.000 2.807 7 G HA2 0.110 4.070 3.960 -0.000 0.000 0.207 7 G HA3 0.110 4.070 3.960 -0.000 0.000 0.207 7 G C 0.752 175.482 174.900 -0.282 0.000 1.151 7 G CA 1.302 46.274 45.100 -0.213 0.000 0.800 7 G HN 0.477 nan 8.290 nan 0.000 0.523 8 Y N 0.797 121.012 120.300 -0.142 0.000 2.466 8 Y HA 0.046 4.596 4.550 -0.000 0.000 0.272 8 Y C 2.053 177.846 175.900 -0.178 0.000 1.169 8 Y CA -0.320 57.593 58.100 -0.313 0.000 1.285 8 Y CB 0.263 38.582 38.460 -0.235 0.000 1.078 8 Y HN 0.364 nan 8.280 nan 0.000 0.523 9 D N 0.260 120.707 120.400 0.079 0.000 2.420 9 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 9 D C 1.029 177.429 176.300 0.168 0.000 1.017 9 D CA 0.682 54.753 54.000 0.118 0.000 0.951 9 D CB -0.078 40.796 40.800 0.123 0.000 0.877 9 D HN 0.346 nan 8.370 nan 0.000 0.528 10 R N -1.240 119.364 120.500 0.174 0.000 2.508 10 R HA 0.214 4.554 4.340 -0.000 0.000 0.300 10 R C 1.203 177.745 176.300 0.403 0.000 0.970 10 R CA -0.164 56.099 56.100 0.272 0.000 1.102 10 R CB 0.347 30.784 30.300 0.228 0.000 1.246 10 R HN 0.406 nan 8.270 nan 0.000 0.539 11 H N -0.117 119.046 119.070 0.154 0.000 2.460 11 H HA 0.178 4.734 4.556 -0.000 0.000 0.297 11 H C 1.102 176.481 175.328 0.085 0.000 1.023 11 H CA 0.166 56.294 56.048 0.132 0.000 1.321 11 H CB 0.789 30.631 29.762 0.133 0.000 1.455 11 H HN 0.075 nan 8.280 nan 0.000 0.539 12 I N -0.220 120.472 120.570 0.204 0.000 3.100 12 I HA 0.281 4.451 4.170 -0.000 0.000 0.312 12 I C 0.515 176.664 176.117 0.053 0.000 1.063 12 I CA -0.906 60.458 61.300 0.106 0.000 1.031 12 I CB 1.922 39.971 38.000 0.082 0.000 1.243 12 I HN -0.123 nan 8.210 nan 0.000 0.483 13 T N 1.958 116.519 114.554 0.012 0.000 4.309 13 T HA 0.387 4.737 4.350 -0.000 0.000 0.242 13 T C 0.233 174.854 174.700 -0.132 0.000 1.142 13 T CA -0.538 61.532 62.100 -0.050 0.000 1.042 13 T CB -1.543 67.295 68.868 -0.050 0.000 1.366 13 T HN 0.553 nan 8.240 nan 0.000 0.942 14 I N -2.807 117.704 120.570 -0.099 0.000 3.619 14 I HA 0.823 4.993 4.170 -0.000 0.000 0.284 14 I C -0.685 175.340 176.117 -0.152 0.000 1.240 14 I CA -1.842 59.365 61.300 -0.155 0.000 1.016 14 I CB 1.066 39.055 38.000 -0.018 0.000 1.374 14 I HN -0.054 nan 8.210 nan 0.000 0.553 15 F N 1.505 121.464 119.950 0.014 0.000 2.394 15 F HA 0.397 4.924 4.527 -0.000 0.000 0.340 15 F C 0.832 176.633 175.800 0.003 0.000 1.105 15 F CA -0.517 57.477 58.000 -0.011 0.000 1.124 15 F CB 1.555 40.549 39.000 -0.011 0.000 1.145 15 F HN 0.525 nan 8.300 nan 0.000 0.505 16 S N 2.692 118.512 115.700 0.200 0.000 2.601 16 S HA 0.331 4.801 4.470 -0.000 0.000 0.271 16 S C -2.107 172.554 174.600 0.102 0.000 1.305 16 S CA -1.257 57.033 58.200 0.149 0.000 1.022 16 S CB 1.352 64.611 63.200 0.098 0.000 0.940 16 S HN 0.379 nan 8.310 nan 0.000 0.525 17 P HA -0.070 nan 4.420 nan 0.000 0.227 17 P C 0.191 177.496 177.300 0.010 0.000 1.145 17 P CA 1.052 64.179 63.100 0.045 0.000 0.769 17 P CB -0.047 31.683 31.700 0.050 0.000 0.769 18 E N -2.040 118.166 120.200 0.009 0.000 2.481 18 E HA 0.329 4.679 4.350 -0.000 0.000 0.198 18 E C 1.137 177.691 176.600 -0.077 0.000 1.027 18 E CA 0.355 56.742 56.400 -0.023 0.000 0.900 18 E CB -0.317 29.387 29.700 0.007 0.000 0.993 18 E HN 0.050 nan 8.360 nan 0.000 0.482 19 G N 1.393 110.129 108.800 -0.106 0.000 2.203 19 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.231 19 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.231 19 G C -0.201 174.650 174.900 -0.082 0.000 1.058 19 G CA -0.213 44.770 45.100 -0.195 0.000 0.781 19 G HN 0.126 nan 8.290 nan 0.000 0.496 20 R N -1.265 119.199 120.500 -0.060 0.000 2.807 20 R HA 0.722 5.062 4.340 -0.000 0.000 0.276 20 R C -0.176 176.025 176.300 -0.164 0.000 0.979 20 R CA -0.991 55.004 56.100 -0.174 0.000 0.928 20 R CB 1.494 31.513 30.300 -0.467 0.000 1.191 20 R HN 0.127 nan 8.270 nan 0.000 0.471 21 L N 3.412 124.532 121.223 -0.172 0.000 2.371 21 L HA 0.283 4.623 4.340 -0.000 0.000 0.262 21 L C 0.199 176.935 176.870 -0.224 0.000 1.054 21 L CA -0.393 54.361 54.840 -0.144 0.000 0.924 21 L CB 0.420 42.436 42.059 -0.073 0.000 1.295 21 L HN 0.699 nan 8.230 nan 0.000 0.441 22 Y N 0.209 120.413 120.300 -0.161 0.000 2.181 22 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 22 Y C 2.490 177.991 175.900 -0.664 0.000 1.179 22 Y CA 1.366 59.189 58.100 -0.461 0.000 1.179 22 Y CB -0.120 38.034 38.460 -0.510 0.000 0.973 22 Y HN 0.558 nan 8.280 nan 0.000 0.519 23 Q N -0.278 119.391 119.800 -0.218 0.000 2.096 23 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 23 Q C 2.559 178.556 176.000 -0.004 0.000 0.982 23 Q CA 1.616 57.355 55.803 -0.106 0.000 0.850 23 Q CB -0.875 27.862 28.738 -0.001 0.000 0.901 23 Q HN 0.417 nan 8.270 nan 0.000 0.422 24 V N 1.239 121.167 119.914 0.024 0.000 2.307 24 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 24 V C 2.186 178.458 176.094 0.295 0.000 1.045 24 V CA 1.791 64.182 62.300 0.151 0.000 1.024 24 V CB -0.535 31.385 31.823 0.161 0.000 0.651 24 V HN 0.387 nan 8.190 nan 0.000 0.449 25 E N -0.471 119.829 120.200 0.166 0.000 2.049 25 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 25 E C 2.282 179.130 176.600 0.412 0.000 1.007 25 E CA 1.919 58.456 56.400 0.228 0.000 0.809 25 E CB -0.331 29.446 29.700 0.128 0.000 0.749 25 E HN 0.625 nan 8.360 nan 0.000 0.450 26 Y N 0.482 120.913 120.300 0.218 0.000 2.151 26 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 26 Y C 2.468 178.460 175.900 0.153 0.000 1.166 26 Y CA 0.669 58.867 58.100 0.163 0.000 1.163 26 Y CB -1.368 37.169 38.460 0.128 0.000 0.974 26 Y HN 0.058 nan 8.280 nan 0.000 0.511 27 A N -0.131 122.873 122.820 0.306 0.000 1.883 27 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 27 A C 2.153 179.822 177.584 0.142 0.000 1.186 27 A CA 1.645 53.777 52.037 0.159 0.000 0.624 27 A CB -1.464 17.579 19.000 0.072 0.000 0.822 27 A HN 0.363 nan 8.150 nan 0.000 0.444 28 F N -0.136 119.871 119.950 0.095 0.000 2.192 28 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 28 F C 2.301 178.138 175.800 0.062 0.000 1.079 28 F CA 1.917 59.958 58.000 0.068 0.000 1.303 28 F CB -0.046 38.991 39.000 0.062 0.000 1.024 28 F HN 0.072 nan 8.300 nan 0.000 0.494 29 K N 0.119 120.686 120.400 0.278 0.000 2.103 29 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 29 K C 2.189 178.849 176.600 0.100 0.000 1.052 29 K CA 1.017 57.401 56.287 0.162 0.000 0.945 29 K CB -0.866 31.712 32.500 0.131 0.000 0.722 29 K HN 0.138 nan 8.250 nan 0.000 0.443 30 A N 0.475 123.352 122.820 0.095 0.000 1.978 30 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 30 A C 2.101 179.704 177.584 0.032 0.000 1.170 30 A CA 2.322 54.391 52.037 0.052 0.000 0.636 30 A CB -1.345 17.685 19.000 0.050 0.000 0.810 30 A HN 0.506 nan 8.150 nan 0.000 0.448 31 T N -2.228 112.343 114.554 0.027 0.000 3.052 31 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 31 T C 1.230 175.930 174.700 -0.001 0.000 1.147 31 T CA 1.647 63.748 62.100 0.000 0.000 1.089 31 T CB -0.507 68.347 68.868 -0.022 0.000 0.875 31 T HN 0.427 nan 8.240 nan 0.000 0.541 32 N N 0.666 119.375 118.700 0.014 0.000 2.282 32 N HA 0.059 4.799 4.740 -0.000 0.000 0.185 32 N C 1.258 176.762 175.510 -0.010 0.000 1.099 32 N CA 0.073 53.122 53.050 -0.000 0.000 0.878 32 N CB -0.161 38.336 38.487 0.017 0.000 0.993 32 N HN 0.626 nan 8.380 nan 0.000 0.481 33 Q N 1.362 121.162 119.800 0.000 0.000 2.418 33 Q HA -0.102 4.238 4.340 -0.000 0.000 0.169 33 Q C -0.290 175.703 176.000 -0.011 0.000 0.808 33 Q CA 0.794 56.597 55.803 0.001 0.000 1.123 33 Q CB -0.891 27.855 28.738 0.013 0.000 1.143 33 Q HN 0.309 nan 8.270 nan 0.000 0.549 34 N N -0.396 118.267 118.700 -0.062 0.000 3.560 34 N HA 0.031 4.771 4.740 -0.000 0.000 0.139 34 N C -1.472 174.000 175.510 -0.064 0.000 0.998 34 N CA -0.270 52.752 53.050 -0.046 0.000 2.848 34 N CB 0.277 38.748 38.487 -0.026 0.000 1.325 34 N HN 0.031 nan 8.380 nan 0.000 0.781 35 I N 1.173 121.680 120.570 -0.105 0.000 2.433 35 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 35 I C 0.004 176.066 176.117 -0.091 0.000 1.001 35 I CA -0.549 60.677 61.300 -0.122 0.000 1.119 35 I CB 1.294 39.146 38.000 -0.246 0.000 1.289 35 I HN 0.134 nan 8.210 nan 0.000 0.438 36 N N 3.587 122.257 118.700 -0.051 0.000 2.485 36 N HA 0.681 5.420 4.740 -0.000 0.000 0.280 36 N C -0.431 175.053 175.510 -0.043 0.000 1.205 36 N CA -0.231 52.800 53.050 -0.032 0.000 0.959 36 N CB 2.363 40.854 38.487 0.007 0.000 1.206 36 N HN 0.756 nan 8.380 nan 0.000 0.545 37 S N -0.525 115.154 115.700 -0.035 0.000 2.578 37 S HA 0.644 5.114 4.470 -0.000 0.000 0.272 37 S C -1.343 173.240 174.600 -0.029 0.000 1.145 37 S CA -0.916 57.262 58.200 -0.037 0.000 0.835 37 S CB 1.143 64.314 63.200 -0.048 0.000 1.104 37 S HN 0.530 nan 8.310 nan 0.000 0.458 38 L N -1.600 119.612 121.223 -0.018 0.000 2.720 38 L HA 1.130 5.470 4.340 -0.000 0.000 0.261 38 L C -0.897 175.973 176.870 -0.000 0.000 1.046 38 L CA -0.755 54.076 54.840 -0.015 0.000 0.886 38 L CB 1.099 43.163 42.059 0.008 0.000 1.493 38 L HN 1.559 nan 8.230 nan 0.000 0.407 39 A N 0.339 123.160 122.820 0.003 0.000 2.572 39 A HA 0.975 5.295 4.320 -0.000 0.000 0.295 39 A C -1.076 176.529 177.584 0.035 0.000 1.072 39 A CA -0.093 51.959 52.037 0.025 0.000 0.691 39 A CB 1.877 20.891 19.000 0.023 0.000 1.291 39 A HN 2.063 nan 8.150 nan 0.000 0.404 40 V N -1.582 118.359 119.914 0.046 0.000 3.178 40 V HA 0.759 4.879 4.120 -0.000 0.000 0.302 40 V C -0.827 175.282 176.094 0.025 0.000 1.262 40 V CA -1.264 61.055 62.300 0.032 0.000 1.030 40 V CB 1.758 33.598 31.823 0.028 0.000 1.074 40 V HN 0.985 nan 8.190 nan 0.000 0.438 41 R N 1.028 121.529 120.500 0.003 0.000 2.407 41 R HA 0.767 5.107 4.340 -0.000 0.000 0.303 41 R C 0.398 176.685 176.300 -0.021 0.000 0.981 41 R CA -0.073 56.033 56.100 0.011 0.000 0.905 41 R CB 1.982 32.293 30.300 0.019 0.000 1.099 41 R HN 1.107 nan 8.270 nan 0.000 0.459 42 G N 0.844 109.650 108.800 0.009 0.000 2.641 42 G HA2 0.083 4.043 3.960 -0.000 0.000 0.239 42 G HA3 0.083 4.043 3.960 -0.000 0.000 0.239 42 G C 0.247 175.153 174.900 0.009 0.000 1.402 42 G CA -0.405 44.696 45.100 0.001 0.000 1.046 42 G HN 0.531 nan 8.290 nan 0.000 0.565 43 K N -0.801 119.611 120.400 0.021 0.000 2.076 43 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 43 K C 0.050 176.676 176.600 0.043 0.000 1.051 43 K CA 1.599 57.900 56.287 0.024 0.000 0.949 43 K CB 0.151 32.666 32.500 0.024 0.000 0.726 43 K HN 0.525 nan 8.250 nan 0.000 0.443 44 D N -0.185 120.254 120.400 0.065 0.000 2.945 44 D HA 0.171 4.811 4.640 -0.000 0.000 0.340 44 D C -0.664 175.694 176.300 0.096 0.000 1.240 44 D CA -0.740 53.305 54.000 0.076 0.000 0.749 44 D CB -0.355 40.490 40.800 0.075 0.000 1.217 44 D HN 0.273 nan 8.370 nan 0.000 0.514 45 C N -1.574 117.780 119.300 0.091 0.000 3.167 45 C HA 0.882 5.342 4.460 -0.000 0.000 0.348 45 C C -1.515 173.527 174.990 0.086 0.000 1.394 45 C CA -0.490 58.588 59.018 0.100 0.000 1.204 45 C CB 1.439 29.262 27.740 0.138 0.000 1.467 45 C HN 0.286 nan 8.230 nan 0.000 0.446 46 T N 1.001 115.606 114.554 0.085 0.000 2.982 46 T HA 0.696 5.046 4.350 -0.000 0.000 0.321 46 T C -1.046 173.696 174.700 0.070 0.000 1.229 46 T CA -0.386 61.763 62.100 0.082 0.000 1.044 46 T CB 1.676 70.606 68.868 0.104 0.000 1.184 46 T HN 1.165 nan 8.240 nan 0.000 0.477 47 V N 2.470 122.421 119.914 0.062 0.000 2.914 47 V HA 0.913 5.033 4.120 -0.000 0.000 0.314 47 V C -0.540 175.584 176.094 0.050 0.000 1.084 47 V CA -0.937 61.389 62.300 0.043 0.000 0.963 47 V CB 2.044 33.897 31.823 0.050 0.000 1.025 47 V HN 0.872 nan 8.190 nan 0.000 0.432 48 V N 1.069 121.004 119.914 0.036 0.000 2.841 48 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 48 V C -1.264 174.831 176.094 0.003 0.000 1.090 48 V CA -0.628 61.691 62.300 0.032 0.000 0.930 48 V CB 1.792 33.646 31.823 0.053 0.000 1.014 48 V HN 0.631 nan 8.190 nan 0.000 0.425 49 I N 2.902 123.468 120.570 -0.008 0.000 2.689 49 I HA 0.874 5.044 4.170 -0.000 0.000 0.299 49 I C 0.031 176.116 176.117 -0.052 0.000 1.059 49 I CA -0.151 61.125 61.300 -0.041 0.000 1.055 49 I CB 2.196 40.169 38.000 -0.044 0.000 1.243 49 I HN 0.956 nan 8.210 nan 0.000 0.425 50 S N 3.187 118.835 115.700 -0.085 0.000 2.536 50 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 50 S C -1.304 173.215 174.600 -0.135 0.000 1.134 50 S CA -0.715 57.433 58.200 -0.086 0.000 0.897 50 S CB 1.151 64.320 63.200 -0.053 0.000 1.094 50 S HN 0.549 nan 8.310 nan 0.000 0.473 51 Q N 2.211 121.934 119.800 -0.128 0.000 2.352 51 Q HA 0.266 4.606 4.340 -0.000 0.000 0.260 51 Q C -0.556 175.382 176.000 -0.104 0.000 0.976 51 Q CA 0.128 55.845 55.803 -0.144 0.000 0.881 51 Q CB 0.779 29.490 28.738 -0.045 0.000 1.235 51 Q HN 0.454 nan 8.270 nan 0.000 0.419 52 K N 2.796 123.141 120.400 -0.093 0.000 2.425 52 K HA 0.255 4.575 4.320 -0.000 0.000 0.259 52 K C -1.159 175.433 176.600 -0.012 0.000 0.978 52 K CA -0.374 55.891 56.287 -0.037 0.000 0.883 52 K CB 0.616 33.091 32.500 -0.042 0.000 1.110 52 K HN 0.325 nan 8.250 nan 0.000 0.436 53 K N 3.463 123.866 120.400 0.005 0.000 2.449 53 K HA 0.285 4.605 4.320 -0.000 0.000 0.257 53 K C -1.165 175.454 176.600 0.031 0.000 0.989 53 K CA -0.763 55.535 56.287 0.018 0.000 0.916 53 K CB 1.968 34.474 32.500 0.010 0.000 1.136 53 K HN 0.247 nan 8.250 nan 0.000 0.439 54 V N 5.556 125.487 119.914 0.029 0.000 2.293 54 V HA 0.144 4.264 4.120 -0.000 0.000 0.275 54 V C -1.058 175.051 176.094 0.024 0.000 1.021 54 V CA -1.143 61.175 62.300 0.029 0.000 0.815 54 V CB 0.637 32.474 31.823 0.022 0.000 1.025 54 V HN 0.766 nan 8.190 nan 0.000 0.448 55 P HA 0.020 nan 4.420 nan 0.000 0.209 55 P C 0.322 177.632 177.300 0.016 0.000 1.203 55 P CA 0.268 63.380 63.100 0.019 0.000 0.916 55 P CB 0.171 31.883 31.700 0.019 0.000 0.763 56 D N 0.719 121.129 120.400 0.016 0.000 2.586 56 D HA -0.051 4.589 4.640 -0.000 0.000 0.234 56 D C 1.062 177.369 176.300 0.011 0.000 1.132 56 D CA 0.455 54.462 54.000 0.013 0.000 0.860 56 D CB 0.622 41.430 40.800 0.013 0.000 1.159 56 D HN 0.097 nan 8.370 nan 0.000 0.490 57 K N 2.806 123.212 120.400 0.009 0.000 2.525 57 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 57 K C 1.260 177.864 176.600 0.007 0.000 1.029 57 K CA 0.228 56.520 56.287 0.008 0.000 1.029 57 K CB 0.319 32.824 32.500 0.007 0.000 0.814 57 K HN 0.430 nan 8.250 nan 0.000 0.503 58 L N 1.425 122.652 121.223 0.006 0.000 2.627 58 L HA 0.145 4.485 4.340 -0.000 0.000 0.232 58 L C 0.108 176.980 176.870 0.004 0.000 1.150 58 L CA 0.033 54.876 54.840 0.005 0.000 0.917 58 L CB -0.060 42.002 42.059 0.005 0.000 1.104 58 L HN 0.075 nan 8.230 nan 0.000 0.445 59 L N -0.502 120.724 121.223 0.005 0.000 2.325 59 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 59 L C 0.097 176.967 176.870 0.001 0.000 1.023 59 L CA -0.659 54.183 54.840 0.003 0.000 0.811 59 L CB 1.503 43.566 42.059 0.006 0.000 1.249 59 L HN -0.150 nan 8.230 nan 0.000 0.431 60 D N 3.786 124.184 120.400 -0.003 0.000 2.455 60 D HA 0.127 4.767 4.640 -0.000 0.000 0.234 60 D C -1.614 174.682 176.300 -0.008 0.000 1.224 60 D CA -1.980 52.017 54.000 -0.005 0.000 0.999 60 D CB 1.057 41.854 40.800 -0.006 0.000 1.072 60 D HN 0.186 nan 8.370 nan 0.000 0.514 61 P HA -0.233 nan 4.420 nan 0.000 0.219 61 P C 1.184 178.475 177.300 -0.015 0.000 1.153 61 P CA 1.789 64.885 63.100 -0.007 0.000 0.865 61 P CB -0.038 31.660 31.700 -0.003 0.000 0.788 62 T N -3.940 110.604 114.554 -0.016 0.000 2.897 62 T HA -0.154 4.196 4.350 -0.000 0.000 0.271 62 T C 1.561 176.240 174.700 -0.036 0.000 1.084 62 T CA 1.766 63.852 62.100 -0.022 0.000 1.123 62 T CB -1.479 67.379 68.868 -0.015 0.000 0.865 62 T HN 0.292 nan 8.240 nan 0.000 0.496 63 T N -0.804 113.728 114.554 -0.036 0.000 3.107 63 T HA 0.324 4.674 4.350 -0.000 0.000 0.249 63 T C 0.358 175.011 174.700 -0.078 0.000 1.096 63 T CA -0.477 61.592 62.100 -0.052 0.000 1.012 63 T CB -0.314 68.531 68.868 -0.038 0.000 0.977 63 T HN 0.187 nan 8.240 nan 0.000 0.527 64 V N 2.167 122.043 119.914 -0.064 0.000 2.348 64 V HA 0.682 4.802 4.120 -0.000 0.000 0.270 64 V C -0.114 175.931 176.094 -0.082 0.000 1.037 64 V CA -0.287 61.973 62.300 -0.067 0.000 0.872 64 V CB 0.663 32.483 31.823 -0.005 0.000 1.002 64 V HN 0.537 nan 8.190 nan 0.000 0.464 65 S N 4.066 119.656 115.700 -0.183 0.000 2.542 65 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 65 S C -1.090 173.295 174.600 -0.359 0.000 1.148 65 S CA -0.424 57.664 58.200 -0.186 0.000 0.886 65 S CB 1.155 64.206 63.200 -0.247 0.000 1.109 65 S HN 0.506 nan 8.310 nan 0.000 0.458 66 Y N 3.088 123.253 120.300 -0.224 0.000 2.720 66 Y HA 0.539 5.089 4.550 -0.000 0.000 0.268 66 Y C 0.092 175.904 175.900 -0.147 0.000 1.142 66 Y CA -0.207 57.805 58.100 -0.147 0.000 1.193 66 Y CB 0.498 38.944 38.460 -0.024 0.000 1.176 66 Y HN 0.455 nan 8.280 nan 0.000 0.542 67 I N 0.337 120.769 120.570 -0.230 0.000 2.509 67 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 67 I C -1.041 174.911 176.117 -0.275 0.000 1.020 67 I CA -0.702 60.552 61.300 -0.076 0.000 1.088 67 I CB 1.836 39.840 38.000 0.007 0.000 1.267 67 I HN -0.119 nan 8.210 nan 0.000 0.430 68 F N 3.393 123.381 119.950 0.064 0.000 2.588 68 F HA 0.426 4.953 4.527 -0.000 0.000 0.314 68 F C -0.280 175.533 175.800 0.022 0.000 1.069 68 F CA -0.708 57.322 58.000 0.051 0.000 0.931 68 F CB 1.680 40.689 39.000 0.015 0.000 1.260 68 F HN 0.268 nan 8.300 nan 0.000 0.465 69 C N 4.097 123.564 119.300 0.278 0.000 2.246 69 C HA 0.379 4.839 4.460 -0.000 0.000 0.329 69 C C 1.581 176.610 174.990 0.065 0.000 1.221 69 C CA -0.590 58.519 59.018 0.150 0.000 1.697 69 C CB -0.804 27.116 27.740 0.300 0.000 2.312 69 C HN 0.625 nan 8.230 nan 0.000 0.509 70 I N 2.361 122.892 120.570 -0.064 0.000 2.368 70 I HA 0.038 4.208 4.170 -0.000 0.000 0.238 70 I C 1.502 177.595 176.117 -0.041 0.000 1.076 70 I CA 1.274 62.546 61.300 -0.047 0.000 1.397 70 I CB -0.927 37.020 38.000 -0.089 0.000 1.141 70 I HN 0.729 nan 8.210 nan 0.000 0.430 71 S N -0.272 115.389 115.700 -0.064 0.000 2.740 71 S HA 0.421 4.891 4.470 -0.000 0.000 0.300 71 S C 0.682 175.295 174.600 0.022 0.000 1.147 71 S CA -0.638 57.548 58.200 -0.024 0.000 0.871 71 S CB 2.477 65.643 63.200 -0.058 0.000 1.173 71 S HN 0.104 nan 8.310 nan 0.000 0.510 72 R N 0.590 121.115 120.500 0.042 0.000 2.170 72 R HA -0.076 4.264 4.340 -0.000 0.000 0.242 72 R C 1.783 178.143 176.300 0.099 0.000 1.145 72 R CA 2.833 58.979 56.100 0.077 0.000 0.984 72 R CB -1.318 29.013 30.300 0.052 0.000 0.869 72 R HN 0.888 nan 8.270 nan 0.000 0.455 73 T N -3.267 111.314 114.554 0.046 0.000 2.990 73 T HA 0.351 4.700 4.350 -0.000 0.000 0.249 73 T C 0.872 175.569 174.700 -0.005 0.000 1.039 73 T CA -0.160 61.969 62.100 0.048 0.000 1.036 73 T CB 0.230 69.105 68.868 0.012 0.000 0.994 73 T HN 0.040 nan 8.240 nan 0.000 0.489 74 I N 1.909 122.415 120.570 -0.107 0.000 2.377 74 I HA 0.638 4.808 4.170 -0.000 0.000 0.293 74 I C 0.313 176.153 176.117 -0.461 0.000 0.987 74 I CA -1.071 60.106 61.300 -0.205 0.000 1.185 74 I CB 1.792 39.681 38.000 -0.185 0.000 1.341 74 I HN 0.265 nan 8.210 nan 0.000 0.455 75 G N 6.164 114.577 108.800 -0.644 0.000 2.481 75 G HA2 0.739 4.699 3.960 -0.000 0.000 0.315 75 G HA3 0.739 4.699 3.960 -0.000 0.000 0.315 75 G C -1.252 173.485 174.900 -0.272 0.000 1.231 75 G CA -0.596 43.861 45.100 -1.071 0.000 0.968 75 G HN 0.545 nan 8.290 nan 0.000 0.482 76 M N 2.054 121.593 119.600 -0.101 0.000 2.501 76 M HA 0.709 5.189 4.480 -0.000 0.000 0.293 76 M C -1.839 174.502 176.300 0.069 0.000 1.192 76 M CA -0.952 54.360 55.300 0.020 0.000 0.886 76 M CB 2.493 35.164 32.600 0.118 0.000 1.710 76 M HN 0.557 nan 8.290 nan 0.000 0.457 77 V N 4.730 124.640 119.914 -0.006 0.000 2.735 77 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 77 V C -1.636 174.474 176.094 0.026 0.000 1.061 77 V CA -0.376 61.961 62.300 0.061 0.000 0.913 77 V CB 2.309 34.151 31.823 0.032 0.000 1.005 77 V HN 0.766 nan 8.190 nan 0.000 0.428 78 V N 5.223 125.216 119.914 0.132 0.000 2.680 78 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 78 V C -0.520 175.630 176.094 0.093 0.000 1.052 78 V CA -0.786 61.582 62.300 0.112 0.000 0.908 78 V CB 2.235 34.190 31.823 0.220 0.000 1.001 78 V HN 0.974 nan 8.190 nan 0.000 0.431 79 N N 2.561 121.268 118.700 0.012 0.000 2.564 79 N HA 0.740 5.480 4.740 -0.000 0.000 0.248 79 N C -0.022 175.477 175.510 -0.018 0.000 0.986 79 N CA -0.024 52.996 53.050 -0.049 0.000 0.921 79 N CB 1.683 40.135 38.487 -0.058 0.000 1.136 79 N HN 1.120 nan 8.380 nan 0.000 0.509 80 G N 1.646 110.451 108.800 0.007 0.000 2.320 80 G HA2 0.155 4.115 3.960 -0.000 0.000 0.297 80 G HA3 0.155 4.115 3.960 -0.000 0.000 0.297 80 G C -3.200 171.789 174.900 0.149 0.000 1.344 80 G CA -0.861 44.267 45.100 0.047 0.000 0.851 80 G HN 0.116 nan 8.290 nan 0.000 0.567 81 P HA 0.184 nan 4.420 nan 0.000 0.269 81 P C 0.908 178.337 177.300 0.214 0.000 1.211 81 P CA -0.343 62.849 63.100 0.153 0.000 0.781 81 P CB 0.745 32.490 31.700 0.075 0.000 0.877 82 I N 4.415 125.096 120.570 0.185 0.000 2.277 82 I HA -0.022 4.148 4.170 -0.000 0.000 0.243 82 I C -0.957 175.177 176.117 0.028 0.000 1.094 82 I CA 0.744 62.080 61.300 0.059 0.000 1.393 82 I CB -1.467 36.463 38.000 -0.116 0.000 1.078 82 I HN 0.382 nan 8.210 nan 0.000 0.417 83 P HA -0.198 nan 4.420 nan 0.000 0.215 83 P C 0.916 178.207 177.300 -0.016 0.000 1.157 83 P CA 1.890 64.987 63.100 -0.003 0.000 0.874 83 P CB -0.146 31.551 31.700 -0.005 0.000 0.790 84 D N -0.165 120.231 120.400 -0.006 0.000 2.178 84 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 84 D C 2.204 178.486 176.300 -0.030 0.000 0.980 84 D CA 1.510 55.493 54.000 -0.028 0.000 0.842 84 D CB -0.755 40.031 40.800 -0.023 0.000 0.948 84 D HN 0.147 nan 8.370 nan 0.000 0.472 85 A N 0.575 123.401 122.820 0.010 0.000 1.873 85 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 85 A C 2.121 179.615 177.584 -0.150 0.000 1.186 85 A CA 1.129 53.167 52.037 0.003 0.000 0.616 85 A CB -0.368 18.728 19.000 0.160 0.000 0.823 85 A HN 0.090 nan 8.150 nan 0.000 0.442 86 R N -0.586 119.850 120.500 -0.106 0.000 2.152 86 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 86 R C 2.107 178.286 176.300 -0.201 0.000 1.117 86 R CA 1.356 57.332 56.100 -0.206 0.000 0.981 86 R CB -0.428 29.853 30.300 -0.032 0.000 0.870 86 R HN 0.788 nan 8.270 nan 0.000 0.451 87 N N 0.708 119.331 118.700 -0.129 0.000 2.039 87 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 87 N C 1.769 177.208 175.510 -0.119 0.000 1.044 87 N CA 1.565 54.551 53.050 -0.106 0.000 0.847 87 N CB -0.115 38.319 38.487 -0.089 0.000 1.030 87 N HN 0.179 nan 8.380 nan 0.000 0.422 88 A N 0.262 123.013 122.820 -0.115 0.000 2.024 88 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 88 A C 2.267 179.767 177.584 -0.140 0.000 1.164 88 A CA 1.855 53.843 52.037 -0.083 0.000 0.643 88 A CB -1.150 17.821 19.000 -0.047 0.000 0.806 88 A HN 0.549 nan 8.150 nan 0.000 0.451 89 A N -0.402 122.230 122.820 -0.314 0.000 1.841 89 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 89 A C 2.087 179.534 177.584 -0.228 0.000 1.195 89 A CA 1.647 53.425 52.037 -0.432 0.000 0.611 89 A CB -0.828 17.560 19.000 -1.020 0.000 0.835 89 A HN 0.597 nan 8.150 nan 0.000 0.443 90 L N -0.193 120.916 121.223 -0.189 0.000 1.978 90 L HA -0.239 4.101 4.340 -0.000 0.000 0.218 90 L C 2.531 179.355 176.870 -0.077 0.000 1.075 90 L CA 2.760 57.537 54.840 -0.105 0.000 0.767 90 L CB -0.658 41.353 42.059 -0.081 0.000 0.890 90 L HN 0.475 nan 8.230 nan 0.000 0.434 91 R N -0.350 120.109 120.500 -0.068 0.000 2.105 91 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 91 R C 2.098 178.363 176.300 -0.057 0.000 1.135 91 R CA 1.669 57.742 56.100 -0.044 0.000 0.967 91 R CB -0.831 29.457 30.300 -0.020 0.000 0.861 91 R HN 0.513 nan 8.270 nan 0.000 0.442 92 A N 0.634 123.413 122.820 -0.069 0.000 1.877 92 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 92 A C 1.998 179.520 177.584 -0.104 0.000 1.186 92 A CA 1.853 53.831 52.037 -0.098 0.000 0.620 92 A CB -0.452 18.515 19.000 -0.056 0.000 0.822 92 A HN 0.410 nan 8.150 nan 0.000 0.443 93 K N -0.267 120.085 120.400 -0.080 0.000 2.009 93 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 93 K C 2.359 178.932 176.600 -0.045 0.000 1.049 93 K CA 1.266 57.517 56.287 -0.060 0.000 0.929 93 K CB -0.445 32.029 32.500 -0.043 0.000 0.714 93 K HN 0.426 nan 8.250 nan 0.000 0.440 94 A N 1.946 124.743 122.820 -0.038 0.000 1.903 94 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 94 A C 2.003 179.581 177.584 -0.010 0.000 1.191 94 A CA 1.851 53.875 52.037 -0.022 0.000 0.638 94 A CB -0.453 18.535 19.000 -0.020 0.000 0.823 94 A HN 0.261 nan 8.150 nan 0.000 0.451 95 E N -0.455 119.728 120.200 -0.029 0.000 2.150 95 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 95 E C 2.268 178.860 176.600 -0.014 0.000 0.985 95 E CA 1.070 57.457 56.400 -0.021 0.000 0.814 95 E CB -0.438 29.219 29.700 -0.073 0.000 0.752 95 E HN 0.623 nan 8.360 nan 0.000 0.466 96 A N 1.266 124.048 122.820 -0.063 0.000 2.015 96 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 96 A C 2.311 179.917 177.584 0.037 0.000 1.163 96 A CA 1.481 53.477 52.037 -0.069 0.000 0.646 96 A CB -0.225 18.703 19.000 -0.119 0.000 0.806 96 A HN 0.249 nan 8.150 nan 0.000 0.448 97 A N -0.168 122.678 122.820 0.044 0.000 1.843 97 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 97 A C 1.960 179.627 177.584 0.138 0.000 1.202 97 A CA 1.504 53.584 52.037 0.071 0.000 0.607 97 A CB -0.659 18.357 19.000 0.026 0.000 0.847 97 A HN 0.575 nan 8.150 nan 0.000 0.445 98 E N -0.940 119.337 120.200 0.129 0.000 2.048 98 E HA -0.284 4.066 4.350 -0.000 0.000 0.202 98 E C 1.777 178.545 176.600 0.281 0.000 1.021 98 E CA 1.884 58.397 56.400 0.189 0.000 0.825 98 E CB -0.384 29.405 29.700 0.148 0.000 0.756 98 E HN 0.517 nan 8.360 nan 0.000 0.454 99 F N 1.217 121.245 119.950 0.129 0.000 2.115 99 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 99 F C 2.470 178.389 175.800 0.198 0.000 1.092 99 F CA 2.195 60.301 58.000 0.177 0.000 1.245 99 F CB -0.180 38.773 39.000 -0.079 0.000 0.995 99 F HN -0.031 nan 8.300 nan 0.000 0.481 100 R N -0.532 120.162 120.500 0.323 0.000 2.062 100 R HA -0.200 4.140 4.340 -0.000 0.000 0.231 100 R C 2.208 178.589 176.300 0.136 0.000 1.136 100 R CA 2.046 58.268 56.100 0.204 0.000 0.948 100 R CB -1.578 28.827 30.300 0.174 0.000 0.845 100 R HN 0.449 nan 8.270 nan 0.000 0.430 101 Y N 1.429 121.744 120.300 0.026 0.000 2.030 101 Y HA -0.245 4.305 4.550 -0.000 0.000 0.274 101 Y C 1.619 177.462 175.900 -0.096 0.000 1.153 101 Y CA 2.375 60.461 58.100 -0.023 0.000 1.115 101 Y CB -0.275 38.172 38.460 -0.022 0.000 0.969 101 Y HN 0.062 nan 8.280 nan 0.000 0.488 102 K N -1.366 118.882 120.400 -0.253 0.000 2.097 102 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 102 K C 1.477 177.606 176.600 -0.785 0.000 1.050 102 K CA 1.944 57.845 56.287 -0.644 0.000 0.938 102 K CB -0.317 31.792 32.500 -0.652 0.000 0.718 102 K HN 0.453 nan 8.250 nan 0.000 0.442 103 Y N -1.309 118.785 120.300 -0.344 0.000 2.444 103 Y HA 0.234 4.784 4.550 -0.000 0.000 0.249 103 Y C 1.520 177.391 175.900 -0.048 0.000 1.134 103 Y CA 0.020 57.947 58.100 -0.289 0.000 1.261 103 Y CB 1.177 39.293 38.460 -0.574 0.000 1.143 103 Y HN 0.205 nan 8.280 nan 0.000 0.523 104 G N 0.223 109.068 108.800 0.074 0.000 2.253 104 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.251 104 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.251 104 G C 0.084 175.160 174.900 0.294 0.000 0.998 104 G CA 0.511 45.695 45.100 0.139 0.000 0.621 104 G HN 0.576 nan 8.290 nan 0.000 0.524 105 Y N -0.777 119.567 120.300 0.073 0.000 2.686 105 Y HA 0.780 5.330 4.550 -0.000 0.000 0.330 105 Y C -0.248 175.791 175.900 0.231 0.000 1.082 105 Y CA -1.553 56.622 58.100 0.126 0.000 1.158 105 Y CB 0.922 39.453 38.460 0.119 0.000 1.333 105 Y HN -0.013 nan 8.280 nan 0.000 0.519 106 D N 1.986 122.428 120.400 0.070 0.000 2.345 106 D HA 0.104 4.744 4.640 -0.000 0.000 0.247 106 D C -0.493 175.635 176.300 -0.287 0.000 1.108 106 D CA -0.045 53.927 54.000 -0.046 0.000 0.894 106 D CB 1.571 42.360 40.800 -0.019 0.000 1.203 106 D HN 0.617 nan 8.370 nan 0.000 0.430 107 M N 3.192 122.549 119.600 -0.405 0.000 2.269 107 M HA 0.136 4.616 4.480 -0.000 0.000 0.350 107 M C -2.426 173.468 176.300 -0.677 0.000 1.429 107 M CA -0.517 54.132 55.300 -1.084 0.000 1.063 107 M CB 0.710 32.646 32.600 -1.107 0.000 1.841 107 M HN -0.001 nan 8.290 nan 0.000 0.455 108 P HA 0.078 nan 4.420 nan 0.000 0.274 108 P C -0.041 176.991 177.300 -0.447 0.000 1.246 108 P CA -0.562 62.296 63.100 -0.404 0.000 0.795 108 P CB 0.727 32.237 31.700 -0.317 0.000 1.006 109 C N 1.188 120.285 119.300 -0.339 0.000 2.453 109 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 109 C C 2.239 176.904 174.990 -0.543 0.000 1.262 109 C CA 1.647 60.462 59.018 -0.338 0.000 1.718 109 C CB -1.668 25.999 27.740 -0.122 0.000 2.031 109 C HN 0.695 nan 8.230 nan 0.000 0.480 110 D N 0.534 120.474 120.400 -0.766 0.000 2.218 110 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 110 D C 1.981 177.901 176.300 -0.634 0.000 0.976 110 D CA 1.591 54.941 54.000 -1.082 0.000 0.853 110 D CB -0.593 39.561 40.800 -1.076 0.000 0.939 110 D HN 0.453 nan 8.370 nan 0.000 0.481 111 V N 0.883 120.474 119.914 -0.539 0.000 2.346 111 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 111 V C 2.567 178.330 176.094 -0.551 0.000 1.037 111 V CA 0.829 62.830 62.300 -0.498 0.000 1.029 111 V CB -0.618 30.892 31.823 -0.522 0.000 0.663 111 V HN 0.137 nan 8.190 nan 0.000 0.454 112 L N 1.270 122.121 121.223 -0.620 0.000 2.127 112 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 112 L C 2.388 178.841 176.870 -0.696 0.000 1.089 112 L CA 2.225 56.668 54.840 -0.662 0.000 0.757 112 L CB -1.113 40.493 42.059 -0.754 0.000 0.899 112 L HN 0.236 nan 8.230 nan 0.000 0.434 113 A N -0.417 122.029 122.820 -0.622 0.000 1.858 113 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 113 A C 2.458 179.747 177.584 -0.490 0.000 1.190 113 A CA 1.908 53.731 52.037 -0.358 0.000 0.617 113 A CB -0.650 18.311 19.000 -0.065 0.000 0.827 113 A HN 0.493 nan 8.150 nan 0.000 0.443 114 K N -0.587 119.341 120.400 -0.788 0.000 2.044 114 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 114 K C 2.282 178.624 176.600 -0.429 0.000 1.049 114 K CA 1.948 57.714 56.287 -0.868 0.000 0.927 114 K CB -0.167 31.903 32.500 -0.716 0.000 0.713 114 K HN 0.299 nan 8.250 nan 0.000 0.443 115 R N 0.278 120.570 120.500 -0.347 0.000 2.081 115 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 115 R C 2.130 178.323 176.300 -0.178 0.000 1.131 115 R CA 1.679 57.642 56.100 -0.228 0.000 0.960 115 R CB -0.247 29.923 30.300 -0.216 0.000 0.856 115 R HN 0.233 nan 8.270 nan 0.000 0.436 116 M N 0.012 119.503 119.600 -0.181 0.000 2.132 116 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 116 M C 2.261 178.546 176.300 -0.025 0.000 1.065 116 M CA 1.773 57.038 55.300 -0.059 0.000 1.122 116 M CB -1.317 31.315 32.600 0.052 0.000 1.365 116 M HN 0.327 nan 8.290 nan 0.000 0.411 117 A N 0.999 123.793 122.820 -0.044 0.000 1.865 117 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 117 A C 2.027 179.592 177.584 -0.032 0.000 1.191 117 A CA 2.243 54.293 52.037 0.022 0.000 0.623 117 A CB -1.327 17.714 19.000 0.068 0.000 0.826 117 A HN 0.650 nan 8.150 nan 0.000 0.444 118 N N -0.550 118.099 118.700 -0.085 0.000 2.137 118 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 118 N C 1.470 176.877 175.510 -0.172 0.000 1.017 118 N CA 1.222 54.212 53.050 -0.100 0.000 0.859 118 N CB -0.212 38.214 38.487 -0.103 0.000 1.002 118 N HN 0.267 nan 8.380 nan 0.000 0.428 119 L N 0.829 121.937 121.223 -0.193 0.000 2.093 119 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 119 L C 2.313 178.762 176.870 -0.701 0.000 1.085 119 L CA 1.443 56.082 54.840 -0.336 0.000 0.755 119 L CB -0.927 41.041 42.059 -0.151 0.000 0.904 119 L HN 0.043 nan 8.230 nan 0.000 0.435 120 S N -1.178 114.316 115.700 -0.343 0.000 2.355 120 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 120 S C 1.839 176.279 174.600 -0.265 0.000 1.031 120 S CA 0.832 58.891 58.200 -0.235 0.000 0.993 120 S CB -0.215 63.010 63.200 0.040 0.000 0.859 120 S HN 0.453 nan 8.310 nan 0.000 0.453 121 Q N 1.252 120.954 119.800 -0.164 0.000 2.096 121 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 121 Q C 2.058 177.962 176.000 -0.161 0.000 0.993 121 Q CA 1.681 57.427 55.803 -0.095 0.000 0.862 121 Q CB -0.602 28.105 28.738 -0.052 0.000 0.915 121 Q HN 0.579 nan 8.270 nan 0.000 0.416 122 I N 0.122 120.514 120.570 -0.297 0.000 2.194 122 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 122 I C 2.131 178.135 176.117 -0.188 0.000 1.093 122 I CA 1.565 62.704 61.300 -0.267 0.000 1.355 122 I CB -0.706 37.091 38.000 -0.339 0.000 1.046 122 I HN 0.203 nan 8.210 nan 0.000 0.413 123 Y N 0.657 120.919 120.300 -0.063 0.000 2.333 123 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 123 Y C 2.847 178.710 175.900 -0.062 0.000 1.144 123 Y CA 0.973 59.017 58.100 -0.093 0.000 1.228 123 Y CB -1.844 36.559 38.460 -0.094 0.000 0.985 123 Y HN 0.109 nan 8.280 nan 0.000 0.542 124 T N -0.481 114.105 114.554 0.053 0.000 2.881 124 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 124 T C 1.825 176.503 174.700 -0.036 0.000 1.068 124 T CA 1.702 63.811 62.100 0.016 0.000 1.131 124 T CB -0.084 68.792 68.868 0.013 0.000 0.871 124 T HN 0.437 nan 8.240 nan 0.000 0.479 125 Q N -0.407 119.374 119.800 -0.033 0.000 2.378 125 Q HA 0.166 4.506 4.340 -0.000 0.000 0.229 125 Q C 0.221 176.219 176.000 -0.005 0.000 0.882 125 Q CA -0.020 55.756 55.803 -0.045 0.000 0.936 125 Q CB 0.605 29.323 28.738 -0.035 0.000 1.092 125 Q HN 0.281 nan 8.270 nan 0.000 0.535 126 R N -0.204 120.320 120.500 0.040 0.000 2.294 126 R HA 0.427 4.767 4.340 -0.000 0.000 0.319 126 R C 0.346 176.718 176.300 0.121 0.000 0.984 126 R CA 0.247 56.418 56.100 0.119 0.000 0.861 126 R CB 1.374 31.804 30.300 0.218 0.000 1.104 126 R HN 0.102 nan 8.270 nan 0.000 0.451 127 A N 3.168 126.068 122.820 0.134 0.000 2.070 127 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 127 A C 1.731 179.409 177.584 0.156 0.000 1.159 127 A CA 1.164 53.268 52.037 0.111 0.000 0.656 127 A CB -0.602 18.448 19.000 0.083 0.000 0.800 127 A HN 0.922 nan 8.150 nan 0.000 0.453 128 Y N -2.333 117.981 120.300 0.024 0.000 2.457 128 Y HA 0.294 4.844 4.550 -0.000 0.000 0.292 128 Y C 0.683 176.593 175.900 0.017 0.000 1.125 128 Y CA -0.095 58.016 58.100 0.018 0.000 1.254 128 Y CB -0.073 38.397 38.460 0.016 0.000 1.012 128 Y HN 0.088 nan 8.280 nan 0.000 0.555 129 M N 3.273 122.703 119.600 -0.284 0.000 2.300 129 M HA 0.317 4.797 4.480 -0.000 0.000 0.348 129 M C -0.239 175.973 176.300 -0.148 0.000 1.151 129 M CA -0.728 54.374 55.300 -0.330 0.000 1.046 129 M CB 1.686 34.081 32.600 -0.342 0.000 1.647 129 M HN 0.349 nan 8.290 nan 0.000 0.451 130 R N 2.360 122.757 120.500 -0.173 0.000 2.500 130 R HA 0.762 5.102 4.340 -0.000 0.000 0.277 130 R C -2.777 173.439 176.300 -0.139 0.000 1.026 130 R CA -1.396 54.647 56.100 -0.095 0.000 1.058 130 R CB -0.065 30.191 30.300 -0.073 0.000 1.078 130 R HN 0.252 nan 8.270 nan 0.000 0.509 131 P HA 0.123 nan 4.420 nan 0.000 0.275 131 P C -0.873 176.379 177.300 -0.081 0.000 1.266 131 P CA -0.518 62.582 63.100 -0.001 0.000 0.793 131 P CB 0.524 32.261 31.700 0.060 0.000 1.074 132 L N 0.344 121.530 121.223 -0.061 0.000 2.282 132 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 132 L C 1.205 178.041 176.870 -0.057 0.000 1.033 132 L CA -0.558 54.236 54.840 -0.077 0.000 0.807 132 L CB 1.097 43.112 42.059 -0.074 0.000 1.209 132 L HN 0.469 nan 8.230 nan 0.000 0.423 133 G N 3.868 112.641 108.800 -0.046 0.000 3.102 133 G HA2 0.390 4.350 3.960 -0.000 0.000 0.264 133 G HA3 0.390 4.350 3.960 -0.000 0.000 0.264 133 G C -0.194 174.675 174.900 -0.052 0.000 0.788 133 G CA 0.007 45.078 45.100 -0.047 0.000 2.029 133 G HN 0.410 nan 8.290 nan 0.000 0.608 134 V N -0.989 118.874 119.914 -0.085 0.000 3.120 134 V HA 0.678 4.798 4.120 -0.000 0.000 0.303 134 V C -0.668 175.361 176.094 -0.108 0.000 1.238 134 V CA -1.497 60.764 62.300 -0.065 0.000 1.008 134 V CB 2.005 33.812 31.823 -0.026 0.000 1.064 134 V HN 0.171 nan 8.190 nan 0.000 0.434 135 I N 3.599 124.114 120.570 -0.092 0.000 2.406 135 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 135 I C -0.847 175.210 176.117 -0.101 0.000 0.999 135 I CA -0.623 60.621 61.300 -0.093 0.000 1.124 135 I CB 1.923 39.881 38.000 -0.071 0.000 1.289 135 I HN 0.493 nan 8.210 nan 0.000 0.441 136 L N 5.736 126.872 121.223 -0.145 0.000 2.322 136 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 136 L C -0.345 176.256 176.870 -0.447 0.000 1.014 136 L CA -0.453 54.174 54.840 -0.355 0.000 0.815 136 L CB 1.805 43.555 42.059 -0.514 0.000 1.247 136 L HN 0.507 nan 8.230 nan 0.000 0.421 137 T N 2.760 117.042 114.554 -0.453 0.000 2.791 137 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 137 T C -0.539 173.944 174.700 -0.362 0.000 0.999 137 T CA -0.280 61.654 62.100 -0.277 0.000 0.952 137 T CB 0.441 69.239 68.868 -0.117 0.000 0.938 137 T HN 0.118 nan 8.240 nan 0.000 0.444 138 F N 2.654 122.661 119.950 0.095 0.000 2.422 138 F HA 0.697 5.224 4.527 -0.000 0.000 0.333 138 F C 0.412 176.263 175.800 0.085 0.000 1.095 138 F CA -0.940 57.090 58.000 0.050 0.000 1.038 138 F CB 1.609 40.626 39.000 0.028 0.000 1.156 138 F HN 0.327 nan 8.300 nan 0.000 0.483 139 V N -0.258 119.780 119.914 0.207 0.000 3.049 139 V HA 0.963 5.083 4.120 -0.000 0.000 0.309 139 V C -0.697 175.460 176.094 0.105 0.000 1.148 139 V CA -0.733 61.664 62.300 0.162 0.000 0.990 139 V CB 1.346 33.253 31.823 0.140 0.000 1.039 139 V HN 0.969 nan 8.190 nan 0.000 0.430 140 S N 0.802 116.578 115.700 0.125 0.000 2.636 140 S HA 0.650 5.120 4.470 -0.000 0.000 0.266 140 S C -1.431 173.234 174.600 0.108 0.000 1.116 140 S CA -0.214 58.049 58.200 0.105 0.000 0.893 140 S CB 1.309 64.534 63.200 0.042 0.000 1.171 140 S HN 1.804 nan 8.310 nan 0.000 0.482 141 V N 1.847 121.815 119.914 0.090 0.000 2.380 141 V HA 0.417 4.537 4.120 -0.000 0.000 0.268 141 V C 0.283 176.415 176.094 0.063 0.000 1.008 141 V CA -0.375 61.974 62.300 0.082 0.000 0.823 141 V CB 0.056 31.929 31.823 0.083 0.000 1.053 141 V HN 0.953 nan 8.190 nan 0.000 0.446 142 D N 2.357 122.790 120.400 0.057 0.000 2.002 142 D HA -0.036 4.604 4.640 -0.000 0.000 0.260 142 D C 1.599 177.929 176.300 0.050 0.000 1.159 142 D CA 1.038 55.062 54.000 0.039 0.000 0.961 142 D CB 0.402 41.222 40.800 0.033 0.000 1.222 142 D HN 0.606 nan 8.370 nan 0.000 0.500 143 E N -1.685 118.547 120.200 0.054 0.000 2.804 143 E HA -0.345 4.005 4.350 -0.000 0.000 0.249 143 E C 1.950 178.579 176.600 0.049 0.000 1.029 143 E CA 2.039 58.468 56.400 0.049 0.000 1.625 143 E CB -0.539 29.192 29.700 0.051 0.000 1.500 143 E HN 0.397 nan 8.360 nan 0.000 0.428 144 L N -1.281 119.976 121.223 0.055 0.000 2.249 144 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 144 L C 1.384 178.296 176.870 0.070 0.000 1.090 144 L CA 0.599 55.479 54.840 0.067 0.000 0.802 144 L CB 0.023 42.136 42.059 0.090 0.000 0.947 144 L HN 0.442 nan 8.230 nan 0.000 0.453 145 G N -0.766 108.076 108.800 0.070 0.000 2.466 145 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.316 145 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.316 145 G C -2.852 172.098 174.900 0.085 0.000 1.270 145 G CA -1.179 43.962 45.100 0.069 0.000 0.982 145 G HN -0.108 nan 8.290 nan 0.000 0.506 146 P HA 0.395 nan 4.420 nan 0.000 0.262 146 P C -0.310 177.059 177.300 0.115 0.000 1.182 146 P CA 0.630 63.785 63.100 0.092 0.000 0.761 146 P CB 0.963 32.706 31.700 0.073 0.000 0.795 147 S N 2.345 118.136 115.700 0.152 0.000 2.569 147 S HA 0.714 5.184 4.470 -0.000 0.000 0.280 147 S C -0.673 174.069 174.600 0.236 0.000 1.111 147 S CA -0.514 57.825 58.200 0.230 0.000 0.887 147 S CB 0.993 64.418 63.200 0.375 0.000 1.095 147 S HN 0.228 nan 8.310 nan 0.000 0.476 148 I N 2.487 123.169 120.570 0.188 0.000 2.563 148 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 148 I C -1.755 174.410 176.117 0.081 0.000 1.123 148 I CA -0.478 60.927 61.300 0.174 0.000 1.059 148 I CB 1.319 39.380 38.000 0.101 0.000 1.229 148 I HN 0.553 nan 8.210 nan 0.000 0.442 149 Y N 4.407 124.851 120.300 0.240 0.000 2.524 149 Y HA 0.652 5.202 4.550 -0.000 0.000 0.344 149 Y C -0.147 175.943 175.900 0.317 0.000 1.012 149 Y CA -0.746 57.537 58.100 0.304 0.000 1.068 149 Y CB 2.626 41.259 38.460 0.289 0.000 1.249 149 Y HN 0.417 nan 8.280 nan 0.000 0.468 150 K N 0.835 121.514 120.400 0.465 0.000 2.502 150 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 150 K C -1.384 175.435 176.600 0.366 0.000 0.938 150 K CA -0.596 55.879 56.287 0.313 0.000 0.819 150 K CB 1.974 34.620 32.500 0.245 0.000 1.333 150 K HN 0.765 nan 8.250 nan 0.000 0.434 151 T N -0.695 113.998 114.554 0.233 0.000 2.901 151 T HA 0.655 5.004 4.350 -0.000 0.000 0.293 151 T C -1.104 173.683 174.700 0.144 0.000 1.084 151 T CA -0.776 61.483 62.100 0.265 0.000 1.008 151 T CB 1.560 70.583 68.868 0.260 0.000 1.170 151 T HN 0.656 nan 8.240 nan 0.000 0.509 152 D N -0.314 120.171 120.400 0.142 0.000 2.559 152 D HA 0.518 5.158 4.640 -0.000 0.000 0.250 152 D C -2.468 173.779 176.300 -0.089 0.000 1.135 152 D CA -2.072 51.893 54.000 -0.058 0.000 0.955 152 D CB 0.821 41.604 40.800 -0.028 0.000 1.442 152 D HN 0.217 nan 8.370 nan 0.000 0.471 153 P HA -0.034 nan 4.420 nan 0.000 0.225 153 P C 0.982 178.309 177.300 0.045 0.000 1.148 153 P CA 1.362 64.382 63.100 -0.133 0.000 0.779 153 P CB 0.048 31.600 31.700 -0.247 0.000 0.780 154 A N -0.479 122.438 122.820 0.162 0.000 1.969 154 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 154 A C 1.851 179.561 177.584 0.211 0.000 1.169 154 A CA 1.584 53.797 52.037 0.294 0.000 0.635 154 A CB -1.276 17.983 19.000 0.431 0.000 0.810 154 A HN 0.274 nan 8.150 nan 0.000 0.445 155 G N -3.473 105.453 108.800 0.210 0.000 2.154 155 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.186 155 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.186 155 G C -0.009 175.056 174.900 0.274 0.000 1.000 155 G CA 0.111 45.320 45.100 0.180 0.000 0.664 155 G HN 0.723 nan 8.290 nan 0.000 0.513 156 Y N 0.856 121.263 120.300 0.177 0.000 2.300 156 Y HA 0.638 5.188 4.550 -0.000 0.000 0.328 156 Y C 0.134 176.187 175.900 0.255 0.000 1.270 156 Y CA -0.239 57.965 58.100 0.175 0.000 1.352 156 Y CB 0.769 39.328 38.460 0.164 0.000 1.286 156 Y HN 0.714 nan 8.280 nan 0.000 0.536 157 Y N 3.339 123.634 120.300 -0.008 0.000 2.521 157 Y HA 0.642 5.192 4.550 -0.000 0.000 0.332 157 Y C -2.293 173.551 175.900 -0.093 0.000 1.121 157 Y CA -1.189 56.967 58.100 0.093 0.000 1.037 157 Y CB 0.945 39.465 38.460 0.100 0.000 1.330 157 Y HN 0.704 nan 8.280 nan 0.000 0.452 158 V N 2.283 122.178 119.914 -0.030 0.000 3.278 158 V HA 0.853 4.973 4.120 -0.000 0.000 0.288 158 V C -0.925 175.050 176.094 -0.199 0.000 1.514 158 V CA -0.099 62.015 62.300 -0.309 0.000 1.051 158 V CB 2.173 33.742 31.823 -0.424 0.000 1.163 158 V HN 1.471 nan 8.190 nan 0.000 0.458 159 G N 2.038 110.559 108.800 -0.466 0.000 2.356 159 G HA2 0.660 4.620 3.960 -0.000 0.000 0.322 159 G HA3 0.660 4.620 3.960 -0.000 0.000 0.322 159 G C -1.754 172.807 174.900 -0.565 0.000 1.125 159 G CA -0.309 44.317 45.100 -0.790 0.000 0.885 159 G HN 0.600 nan 8.290 nan 0.000 0.467 160 Y N 0.277 120.420 120.300 -0.262 0.000 2.457 160 Y HA 0.339 4.889 4.550 -0.000 0.000 0.333 160 Y C 1.598 177.438 175.900 -0.100 0.000 1.119 160 Y CA -0.796 57.230 58.100 -0.124 0.000 1.143 160 Y CB 2.542 40.968 38.460 -0.057 0.000 1.230 160 Y HN 0.515 nan 8.280 nan 0.000 0.469 161 K N 1.518 121.981 120.400 0.105 0.000 2.211 161 K HA 0.238 4.558 4.320 -0.000 0.000 0.203 161 K C 0.004 176.645 176.600 0.069 0.000 1.050 161 K CA 1.093 57.412 56.287 0.053 0.000 0.945 161 K CB 0.135 32.660 32.500 0.042 0.000 0.732 161 K HN 0.676 nan 8.250 nan 0.000 0.451 162 A N -0.496 122.393 122.820 0.114 0.000 2.489 162 A HA 0.489 4.809 4.320 -0.000 0.000 0.293 162 A C -0.920 176.666 177.584 0.003 0.000 1.004 162 A CA -0.582 51.491 52.037 0.060 0.000 0.626 162 A CB 1.377 20.401 19.000 0.041 0.000 1.345 162 A HN -0.054 nan 8.150 nan 0.000 0.447 163 T N -1.517 112.985 114.554 -0.087 0.000 2.677 163 T HA 0.867 5.217 4.350 -0.000 0.000 0.305 163 T C -1.480 173.130 174.700 -0.150 0.000 1.569 163 T CA 0.675 62.636 62.100 -0.232 0.000 0.984 163 T CB 1.209 69.679 68.868 -0.662 0.000 1.629 163 T HN 2.618 nan 8.240 nan 0.000 0.494 164 A N 0.757 123.478 122.820 -0.165 0.000 2.606 164 A HA 0.850 5.170 4.320 -0.000 0.000 0.293 164 A C -1.043 176.483 177.584 -0.098 0.000 1.082 164 A CA -0.542 51.440 52.037 -0.093 0.000 0.685 164 A CB 1.855 20.829 19.000 -0.045 0.000 1.284 164 A HN 0.862 nan 8.150 nan 0.000 0.408 165 T N -0.387 114.128 114.554 -0.065 0.000 2.932 165 T HA 0.833 5.183 4.350 -0.000 0.000 0.318 165 T C -0.033 174.645 174.700 -0.035 0.000 1.265 165 T CA 0.218 62.287 62.100 -0.051 0.000 1.036 165 T CB 1.760 70.593 68.868 -0.058 0.000 1.209 165 T HN 2.540 nan 8.240 nan 0.000 0.484 166 G N 2.299 111.087 108.800 -0.020 0.000 2.325 166 G HA2 0.208 4.168 3.960 -0.000 0.000 0.285 166 G HA3 0.208 4.168 3.960 -0.000 0.000 0.285 166 G C -2.719 172.178 174.900 -0.005 0.000 1.303 166 G CA -0.581 44.507 45.100 -0.021 0.000 0.970 166 G HN 0.497 nan 8.290 nan 0.000 0.490 167 P HA 0.070 nan 4.420 nan 0.000 0.215 167 P C 1.181 178.482 177.300 0.001 0.000 1.157 167 P CA 1.377 64.478 63.100 0.001 0.000 0.863 167 P CB 0.059 31.757 31.700 -0.003 0.000 0.787 168 K N 0.074 120.474 120.400 0.000 0.000 2.627 168 K HA 0.021 4.341 4.320 -0.000 0.000 0.212 168 K C 1.793 178.394 176.600 0.002 0.000 1.041 168 K CA -0.121 56.168 56.287 0.002 0.000 1.205 168 K CB -0.207 32.296 32.500 0.005 0.000 0.936 168 K HN 0.126 nan 8.250 nan 0.000 0.489 169 Q N 1.361 121.160 119.800 -0.002 0.000 2.014 169 Q HA -0.312 4.028 4.340 -0.000 0.000 0.207 169 Q C 1.859 177.857 176.000 -0.004 0.000 0.993 169 Q CA 1.977 57.776 55.803 -0.007 0.000 0.850 169 Q CB 0.102 28.836 28.738 -0.007 0.000 0.916 169 Q HN 0.307 nan 8.270 nan 0.000 0.417 170 Q N 0.561 120.361 119.800 -0.000 0.000 2.112 170 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 170 Q C 1.767 177.771 176.000 0.006 0.000 0.987 170 Q CA 2.274 58.079 55.803 0.003 0.000 0.858 170 Q CB -0.161 28.578 28.738 0.002 0.000 0.905 170 Q HN 0.427 nan 8.270 nan 0.000 0.420 171 E N -0.379 119.824 120.200 0.005 0.000 2.038 171 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 171 E C 1.893 178.501 176.600 0.014 0.000 1.000 171 E CA 1.751 58.155 56.400 0.006 0.000 0.803 171 E CB -0.243 29.457 29.700 0.001 0.000 0.750 171 E HN 0.463 nan 8.360 nan 0.000 0.448 172 I N 0.348 120.927 120.570 0.016 0.000 2.142 172 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 172 I C 2.248 178.384 176.117 0.031 0.000 1.078 172 I CA 1.416 62.732 61.300 0.027 0.000 1.343 172 I CB -0.821 37.193 38.000 0.022 0.000 1.046 172 I HN 0.114 nan 8.210 nan 0.000 0.405 173 T N 0.654 115.218 114.554 0.016 0.000 2.635 173 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 173 T C 1.983 176.703 174.700 0.034 0.000 1.040 173 T CA 2.477 64.587 62.100 0.018 0.000 1.156 173 T CB -0.805 68.067 68.868 0.007 0.000 0.863 173 T HN 0.587 nan 8.240 nan 0.000 0.430 174 T N 1.732 116.303 114.554 0.029 0.000 2.684 174 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 174 T C 1.921 176.648 174.700 0.044 0.000 1.036 174 T CA 1.427 63.546 62.100 0.032 0.000 1.148 174 T CB -0.661 68.220 68.868 0.022 0.000 0.863 174 T HN 0.335 nan 8.240 nan 0.000 0.436 175 N N 1.634 120.362 118.700 0.047 0.000 2.061 175 N HA -0.104 4.636 4.740 -0.000 0.000 0.193 175 N C 1.973 177.550 175.510 0.111 0.000 1.030 175 N CA 1.599 54.690 53.050 0.068 0.000 0.856 175 N CB -0.451 38.075 38.487 0.065 0.000 1.023 175 N HN 0.471 nan 8.380 nan 0.000 0.424 176 L N 1.001 122.286 121.223 0.103 0.000 2.027 176 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 176 L C 2.455 179.381 176.870 0.092 0.000 1.074 176 L CA 1.170 56.075 54.840 0.108 0.000 0.745 176 L CB -0.524 41.584 42.059 0.082 0.000 0.898 176 L HN 0.217 nan 8.230 nan 0.000 0.433 177 E N 0.395 120.637 120.200 0.071 0.000 2.108 177 E HA -0.247 4.103 4.350 -0.000 0.000 0.203 177 E C 0.578 177.217 176.600 0.065 0.000 1.022 177 E CA 1.178 57.615 56.400 0.061 0.000 0.823 177 E CB -0.405 29.325 29.700 0.050 0.000 0.744 177 E HN 0.516 nan 8.360 nan 0.000 0.456 178 N N 1.454 120.195 118.700 0.070 0.000 2.383 178 N HA -0.061 4.679 4.740 -0.000 0.000 0.295 178 N C 0.085 175.649 175.510 0.091 0.000 1.281 178 N CA 0.072 53.164 53.050 0.070 0.000 1.048 178 N CB 0.280 38.805 38.487 0.065 0.000 1.455 178 N HN 0.089 nan 8.380 nan 0.000 0.488 179 K N 1.254 121.668 120.400 0.023 0.000 2.374 179 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 179 K C 0.333 176.940 176.600 0.010 0.000 1.023 179 K CA 0.055 56.352 56.287 0.017 0.000 1.103 179 K CB 0.487 32.996 32.500 0.015 0.000 0.848 179 K HN 0.373 nan 8.250 nan 0.000 0.528 187 E N 2.087 122.036 120.200 -0.418 0.000 2.072 187 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 187 E C 2.120 178.656 176.600 -0.107 0.000 0.985 187 E CA 1.900 58.051 56.400 -0.415 0.000 0.801 187 E CB 0.018 29.341 29.700 -0.629 0.000 0.750 187 E HN -0.057 nan 8.360 nan 0.000 0.452 188 K N 0.227 120.590 120.400 -0.062 0.000 2.062 188 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 188 K C 2.176 178.828 176.600 0.088 0.000 1.051 188 K CA 0.691 56.989 56.287 0.017 0.000 0.941 188 K CB -0.423 32.086 32.500 0.015 0.000 0.719 188 K HN 0.077 nan 8.250 nan 0.000 0.440 189 V N 1.502 121.468 119.914 0.088 0.000 2.332 189 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 189 V C 2.531 178.724 176.094 0.165 0.000 1.055 189 V CA 1.402 63.767 62.300 0.109 0.000 1.038 189 V CB -0.535 31.339 31.823 0.085 0.000 0.651 189 V HN -0.036 nan 8.190 nan 0.000 0.450 190 V N -0.015 119.995 119.914 0.160 0.000 2.332 190 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 190 V C 2.405 178.582 176.094 0.137 0.000 1.055 190 V CA 2.264 64.652 62.300 0.146 0.000 1.038 190 V CB -0.754 31.162 31.823 0.155 0.000 0.651 190 V HN 0.629 nan 8.190 nan 0.000 0.450 191 E N -0.432 119.844 120.200 0.127 0.000 2.023 191 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 191 E C 2.049 178.753 176.600 0.174 0.000 1.003 191 E CA 1.829 58.301 56.400 0.121 0.000 0.809 191 E CB -0.375 29.381 29.700 0.093 0.000 0.755 191 E HN 0.580 nan 8.360 nan 0.000 0.449 192 F N 1.601 121.589 119.950 0.064 0.000 2.085 192 F HA -0.340 4.187 4.527 -0.000 0.000 0.299 192 F C 2.166 178.023 175.800 0.096 0.000 1.096 192 F CA 1.750 59.799 58.000 0.082 0.000 1.227 192 F CB -0.415 38.592 39.000 0.012 0.000 0.983 192 F HN -0.007 nan 8.300 nan 0.000 0.482 193 A N 1.045 124.047 122.820 0.304 0.000 1.841 193 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 193 A C 2.303 179.950 177.584 0.105 0.000 1.199 193 A CA 2.213 54.361 52.037 0.186 0.000 0.621 193 A CB -1.330 17.765 19.000 0.159 0.000 0.835 193 A HN 0.492 nan 8.150 nan 0.000 0.445 194 I N -0.555 120.075 120.570 0.100 0.000 2.151 194 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 194 I C 2.640 178.824 176.117 0.110 0.000 1.080 194 I CA 1.946 63.312 61.300 0.110 0.000 1.339 194 I CB -1.361 36.698 38.000 0.099 0.000 1.039 194 I HN 0.304 nan 8.210 nan 0.000 0.409 195 T N -0.128 114.461 114.554 0.059 0.000 2.536 195 T HA -0.281 4.069 4.350 -0.000 0.000 0.263 195 T C 1.778 176.446 174.700 -0.053 0.000 1.115 195 T CA 1.796 63.890 62.100 -0.011 0.000 1.180 195 T CB -0.686 68.156 68.868 -0.044 0.000 0.864 195 T HN 0.443 nan 8.240 nan 0.000 0.419 196 H N -0.045 118.885 119.070 -0.233 0.000 2.518 196 H HA 0.009 4.565 4.556 -0.000 0.000 0.292 196 H C 2.272 177.558 175.328 -0.070 0.000 1.068 196 H CA 1.229 57.157 56.048 -0.200 0.000 1.275 196 H CB -0.171 29.409 29.762 -0.305 0.000 1.375 196 H HN 0.336 nan 8.280 nan 0.000 0.563 197 M N 0.596 120.261 119.600 0.109 0.000 2.156 197 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 197 M C 1.952 178.299 176.300 0.079 0.000 1.067 197 M CA 1.276 56.654 55.300 0.132 0.000 1.131 197 M CB 0.094 32.831 32.600 0.227 0.000 1.368 197 M HN 0.087 nan 8.290 nan 0.000 0.416 198 I N 0.137 120.736 120.570 0.048 0.000 2.142 198 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 198 I C 1.481 177.538 176.117 -0.100 0.000 1.078 198 I CA 1.264 62.512 61.300 -0.087 0.000 1.343 198 I CB -0.989 36.954 38.000 -0.096 0.000 1.046 198 I HN 0.217 nan 8.210 nan 0.000 0.405 199 D N 0.721 121.052 120.400 -0.116 0.000 2.393 199 D HA -0.131 4.509 4.640 -0.000 0.000 0.220 199 D C 1.529 177.767 176.300 -0.103 0.000 0.974 199 D CA 1.187 55.096 54.000 -0.152 0.000 0.931 199 D CB 0.102 40.729 40.800 -0.288 0.000 0.889 199 D HN 0.464 nan 8.370 nan 0.000 0.512 200 A N -1.251 121.533 122.820 -0.061 0.000 2.242 200 A HA 0.221 4.541 4.320 -0.000 0.000 0.205 200 A C 1.573 179.138 177.584 -0.031 0.000 1.353 200 A CA -0.283 51.734 52.037 -0.033 0.000 1.005 200 A CB 0.426 19.427 19.000 0.001 0.000 1.127 200 A HN 0.160 nan 8.150 nan 0.000 0.498 201 L N -0.425 120.773 121.223 -0.042 0.000 2.640 201 L HA 0.190 4.530 4.340 -0.000 0.000 0.230 201 L C 1.586 178.397 176.870 -0.099 0.000 1.123 201 L CA 0.846 55.654 54.840 -0.053 0.000 0.900 201 L CB -0.072 41.969 42.059 -0.031 0.000 1.146 201 L HN 0.580 nan 8.230 nan 0.000 0.484 202 G N 1.664 110.398 108.800 -0.111 0.000 2.296 202 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.282 202 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.282 202 G C 0.189 174.990 174.900 -0.166 0.000 1.014 202 G CA 0.889 45.916 45.100 -0.121 0.000 0.812 202 G HN 0.366 nan 8.290 nan 0.000 0.508 203 T N -0.726 113.671 114.554 -0.262 0.000 2.876 203 T HA 0.568 4.918 4.350 -0.000 0.000 0.289 203 T C -0.347 174.018 174.700 -0.558 0.000 1.014 203 T CA -0.630 61.254 62.100 -0.359 0.000 0.986 203 T CB 2.451 71.095 68.868 -0.374 0.000 1.021 203 T HN 0.259 nan 8.240 nan 0.000 0.458 204 E N 1.016 120.968 120.200 -0.413 0.000 2.283 204 E HA 0.627 4.977 4.350 -0.000 0.000 0.271 204 E C -1.320 175.046 176.600 -0.390 0.000 1.031 204 E CA -0.383 55.809 56.400 -0.346 0.000 0.868 204 E CB 0.676 30.286 29.700 -0.151 0.000 1.094 204 E HN 0.470 nan 8.360 nan 0.000 0.401 205 F N 0.885 120.827 119.950 -0.014 0.000 2.561 205 F HA 0.467 4.994 4.527 -0.000 0.000 0.321 205 F C 0.272 176.067 175.800 -0.007 0.000 1.065 205 F CA -0.897 57.097 58.000 -0.010 0.000 0.934 205 F CB 2.018 41.013 39.000 -0.009 0.000 1.215 205 F HN 0.443 nan 8.300 nan 0.000 0.471 206 S N 0.873 116.716 115.700 0.239 0.000 2.638 206 S HA 0.338 4.808 4.470 -0.000 0.000 0.302 206 S C 0.638 175.283 174.600 0.075 0.000 1.096 206 S CA -0.806 57.463 58.200 0.116 0.000 0.953 206 S CB 1.998 65.245 63.200 0.079 0.000 1.107 206 S HN 0.816 nan 8.310 nan 0.000 0.503 207 K N 1.654 122.078 120.400 0.040 0.000 2.032 207 K HA -0.232 4.088 4.320 -0.000 0.000 0.218 207 K C 0.575 177.171 176.600 -0.008 0.000 1.054 207 K CA 2.142 58.435 56.287 0.010 0.000 0.941 207 K CB -1.035 31.472 32.500 0.011 0.000 0.720 207 K HN 0.576 nan 8.250 nan 0.000 0.449 208 N N 1.351 120.053 118.700 0.004 0.000 2.535 208 N HA -0.044 4.696 4.740 -0.000 0.000 0.203 208 N C 0.007 175.512 175.510 -0.009 0.000 1.301 208 N CA 0.682 53.730 53.050 -0.004 0.000 0.859 208 N CB 0.223 38.714 38.487 0.006 0.000 1.055 208 N HN 0.380 nan 8.380 nan 0.000 0.457 209 D N -0.429 119.957 120.400 -0.022 0.000 2.422 209 D HA 0.168 4.808 4.640 -0.000 0.000 0.218 209 D C 0.623 176.809 176.300 -0.190 0.000 1.047 209 D CA 0.167 54.143 54.000 -0.039 0.000 0.885 209 D CB 1.231 42.083 40.800 0.088 0.000 1.035 209 D HN 0.174 nan 8.370 nan 0.000 0.502 210 L N 0.633 121.711 121.223 -0.241 0.000 2.332 210 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 210 L C -0.166 176.605 176.870 -0.165 0.000 1.016 210 L CA -0.611 54.047 54.840 -0.304 0.000 0.809 210 L CB 2.196 44.029 42.059 -0.376 0.000 1.280 210 L HN -0.200 nan 8.230 nan 0.000 0.447 211 E N 0.546 120.655 120.200 -0.150 0.000 2.275 211 E HA 0.615 4.965 4.350 -0.000 0.000 0.270 211 E C -1.932 174.612 176.600 -0.093 0.000 0.882 211 E CA -0.494 55.848 56.400 -0.096 0.000 0.758 211 E CB 2.409 32.069 29.700 -0.066 0.000 1.195 211 E HN 0.260 nan 8.360 nan 0.000 0.419 212 V N 2.119 121.979 119.914 -0.091 0.000 3.007 212 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 212 V C 0.010 176.015 176.094 -0.149 0.000 1.120 212 V CA -0.492 61.750 62.300 -0.098 0.000 0.980 212 V CB 2.153 33.920 31.823 -0.093 0.000 1.033 212 V HN 0.755 nan 8.190 nan 0.000 0.429 213 G N 1.108 109.814 108.800 -0.155 0.000 2.667 213 G HA2 0.741 4.701 3.960 -0.000 0.000 0.298 213 G HA3 0.741 4.701 3.960 -0.000 0.000 0.298 213 G C -1.705 172.977 174.900 -0.364 0.000 1.377 213 G CA -0.565 44.365 45.100 -0.284 0.000 0.964 213 G HN 0.632 nan 8.290 nan 0.000 0.493 214 V N -0.239 119.203 119.914 -0.787 0.000 3.102 214 V HA 0.930 5.050 4.120 -0.000 0.000 0.312 214 V C 0.007 175.907 176.094 -0.322 0.000 1.135 214 V CA -0.841 61.108 62.300 -0.585 0.000 1.022 214 V CB 1.872 33.113 31.823 -0.971 0.000 1.056 214 V HN 1.396 nan 8.190 nan 0.000 0.436 215 A N 1.395 124.204 122.820 -0.019 0.000 2.422 215 A HA 0.977 5.297 4.320 -0.000 0.000 0.302 215 A C -0.345 177.302 177.584 0.105 0.000 1.041 215 A CA -0.221 51.919 52.037 0.171 0.000 0.708 215 A CB 1.865 21.014 19.000 0.248 0.000 1.257 215 A HN 1.131 nan 8.150 nan 0.000 0.414 216 T N -1.115 113.508 114.554 0.116 0.000 2.787 216 T HA 0.584 4.934 4.350 -0.000 0.000 0.297 216 T C -0.328 174.413 174.700 0.069 0.000 1.221 216 T CA -1.019 61.126 62.100 0.074 0.000 1.006 216 T CB 0.961 69.846 68.868 0.029 0.000 1.328 216 T HN 0.732 nan 8.240 nan 0.000 0.509 217 K N 1.781 122.215 120.400 0.058 0.000 2.440 217 K HA 0.151 4.471 4.320 -0.000 0.000 0.275 217 K C -0.155 176.468 176.600 0.038 0.000 1.082 217 K CA 0.819 57.136 56.287 0.050 0.000 1.135 217 K CB -1.061 31.467 32.500 0.046 0.000 0.864 217 K HN 0.675 nan 8.250 nan 0.000 0.479 221 F N 3.532 123.550 119.950 0.114 0.000 2.613 221 F HA 0.800 5.327 4.527 -0.000 0.000 0.310 221 F C -1.900 174.117 175.800 0.362 0.000 1.085 221 F CA -0.495 57.632 58.000 0.212 0.000 0.945 221 F CB 1.380 40.438 39.000 0.097 0.000 1.298 221 F HN 0.482 nan 8.300 nan 0.000 0.455 222 F N 1.073 120.151 119.950 -1.453 0.000 2.725 222 F HA 0.559 5.086 4.527 -0.000 0.000 0.309 222 F C -1.314 173.942 175.800 -0.907 0.000 1.132 222 F CA -0.937 56.485 58.000 -0.963 0.000 0.957 222 F CB 1.073 39.791 39.000 -0.469 0.000 1.286 222 F HN 0.671 nan 8.300 nan 0.000 0.440 223 T N 1.063 115.330 114.554 -0.478 0.000 2.875 223 T HA 0.679 5.029 4.350 -0.000 0.000 0.284 223 T C -0.447 174.117 174.700 -0.226 0.000 0.995 223 T CA -0.733 61.155 62.100 -0.352 0.000 1.060 223 T CB 1.396 70.182 68.868 -0.136 0.000 0.967 223 T HN 0.767 nan 8.240 nan 0.000 0.476 224 L N 3.128 124.221 121.223 -0.217 0.000 2.395 224 L HA 0.402 4.742 4.340 -0.000 0.000 0.269 224 L C 1.217 178.071 176.870 -0.027 0.000 1.133 224 L CA -0.869 53.921 54.840 -0.083 0.000 0.812 224 L CB 1.029 43.053 42.059 -0.059 0.000 1.125 224 L HN 0.965 nan 8.230 nan 0.000 0.452 225 S N 1.165 116.876 115.700 0.019 0.000 2.584 225 S HA 0.349 4.819 4.470 -0.000 0.000 0.273 225 S C 1.081 175.687 174.600 0.010 0.000 1.311 225 S CA -0.256 57.953 58.200 0.016 0.000 1.034 225 S CB 1.658 64.878 63.200 0.033 0.000 0.939 225 S HN 0.732 nan 8.310 nan 0.000 0.513 226 A N 2.332 125.153 122.820 0.001 0.000 1.894 226 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 226 A C 2.185 179.775 177.584 0.010 0.000 1.237 226 A CA 2.029 54.065 52.037 -0.001 0.000 0.660 226 A CB -1.177 17.823 19.000 -0.001 0.000 0.835 226 A HN 0.929 nan 8.150 nan 0.000 0.461 227 E N -0.100 120.111 120.200 0.017 0.000 2.118 227 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 227 E C 1.775 178.395 176.600 0.033 0.000 0.992 227 E CA 1.527 57.941 56.400 0.023 0.000 0.804 227 E CB -0.692 29.023 29.700 0.024 0.000 0.741 227 E HN 0.821 nan 8.360 nan 0.000 0.458 228 N N 0.599 119.328 118.700 0.047 0.000 2.192 228 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 228 N C 1.990 177.537 175.510 0.061 0.000 1.013 228 N CA 0.940 54.035 53.050 0.075 0.000 0.863 228 N CB -0.123 38.433 38.487 0.114 0.000 0.990 228 N HN 0.157 nan 8.380 nan 0.000 0.430 229 I N 0.365 120.957 120.570 0.036 0.000 2.233 229 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 229 I C 2.434 178.564 176.117 0.022 0.000 1.093 229 I CA 0.902 62.215 61.300 0.022 0.000 1.380 229 I CB -0.282 37.716 38.000 -0.003 0.000 1.067 229 I HN 0.128 nan 8.210 nan 0.000 0.413 230 E N 1.696 121.908 120.200 0.020 0.000 2.086 230 E HA -0.328 4.022 4.350 -0.000 0.000 0.200 230 E C 1.999 178.611 176.600 0.019 0.000 1.012 230 E CA 1.929 58.342 56.400 0.020 0.000 0.812 230 E CB -0.218 29.493 29.700 0.018 0.000 0.743 230 E HN 0.396 nan 8.360 nan 0.000 0.453 231 E N -0.802 119.409 120.200 0.018 0.000 2.130 231 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 231 E C 1.995 178.598 176.600 0.006 0.000 0.998 231 E CA 1.193 57.598 56.400 0.009 0.000 0.806 231 E CB 0.035 29.739 29.700 0.007 0.000 0.738 231 E HN 0.047 nan 8.360 nan 0.000 0.459 232 R N -0.060 120.448 120.500 0.014 0.000 2.055 232 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 232 R C 2.255 178.571 176.300 0.026 0.000 1.143 232 R CA 0.691 56.802 56.100 0.018 0.000 0.945 232 R CB -1.012 29.306 30.300 0.031 0.000 0.841 232 R HN 0.142 nan 8.270 nan 0.000 0.429 233 L N 0.156 121.398 121.223 0.032 0.000 1.997 233 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 233 L C 2.309 179.197 176.870 0.030 0.000 1.074 233 L CA 1.591 56.456 54.840 0.041 0.000 0.763 233 L CB -1.107 40.980 42.059 0.047 0.000 0.890 233 L HN 0.014 nan 8.230 nan 0.000 0.434 234 V N -0.323 119.604 119.914 0.021 0.000 2.231 234 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 234 V C 2.656 178.757 176.094 0.011 0.000 1.054 234 V CA 1.894 64.202 62.300 0.014 0.000 1.015 234 V CB -1.151 30.678 31.823 0.010 0.000 0.638 234 V HN 0.565 nan 8.190 nan 0.000 0.444 235 A N 0.300 123.125 122.820 0.009 0.000 2.076 235 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 235 A C 2.009 179.599 177.584 0.011 0.000 1.160 235 A CA 2.086 54.126 52.037 0.005 0.000 0.653 235 A CB -0.699 18.300 19.000 -0.002 0.000 0.801 235 A HN 0.785 nan 8.150 nan 0.000 0.455 236 I N -3.116 117.464 120.570 0.017 0.000 2.876 236 I HA 0.258 4.428 4.170 -0.000 0.000 0.264 236 I C 1.686 177.808 176.117 0.008 0.000 1.204 236 I CA 0.859 62.169 61.300 0.018 0.000 1.485 236 I CB -0.438 37.578 38.000 0.026 0.000 1.103 236 I HN 0.087 nan 8.210 nan 0.000 0.446 237 A N 0.889 123.714 122.820 0.008 0.000 2.478 237 A HA 0.201 4.521 4.320 -0.000 0.000 0.239 237 A C 1.288 178.872 177.584 -0.000 0.000 1.480 237 A CA 0.326 52.364 52.037 0.002 0.000 1.308 237 A CB -1.066 17.936 19.000 0.003 0.000 0.899 237 A HN 0.664 nan 8.150 nan 0.000 0.600 238 E N -1.960 118.240 120.200 0.000 0.000 2.617 238 E HA -0.025 4.325 4.350 -0.000 0.000 0.208 238 E C 1.627 178.227 176.600 -0.000 0.000 0.888 238 E CA 0.119 56.519 56.400 -0.000 0.000 1.485 238 E CB 0.099 29.800 29.700 0.002 0.000 1.482 238 E HN 0.711 nan 8.360 nan 0.000 0.813 239 Q N 0.580 120.381 119.800 0.001 0.000 2.165 239 Q HA -0.005 4.335 4.340 -0.000 0.000 0.197 239 Q C 0.166 176.161 176.000 -0.009 0.000 0.952 239 Q CA 0.895 56.698 55.803 0.000 0.000 0.848 239 Q CB 0.629 29.370 28.738 0.006 0.000 0.931 239 Q HN 0.034 nan 8.270 nan 0.000 0.470 240 D N 0.000 120.391 120.400 -0.014 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 240 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683