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 3mt0_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXQAIRSI LVVIEPDQLE GLALKRAQLI AGVTQSHLHL LVCEKRRDHS DATA SEQUENCE AALNDLAQEL REEGYSVSTN QAWKDSLHQT IIAEQQAEGC GLIIKQHFPD DATA SEQUENCE NPLKKAILTP DDWKLLRFAP CPVLXTKTAR PWTGGKILAA VDVGNNDGEH DATA SEQUENCE RSLHAGIISH AYDIAGLAKA TLHVISAHPX XXXXXXXXTF QLSETIEARY DATA SEQUENCE REACRTFQAE YGFSDEQLHI EEGPADVLIP RTAQKLDAVV TVIGTVARTG DATA SEQUENCE LSGALIGNTA EVVLDTLESD VLVLKPDDII AHLEELASKE 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 -2 S CA 0.000 58.292 58.200 0.154 0.000 1.107 -2 S CB 0.000 63.349 63.200 0.248 0.000 0.593 -1 N N 2.162 120.837 118.700 -0.042 0.000 2.291 -1 N HA 0.525 5.271 4.740 0.010 0.000 0.244 -1 N C 0.334 175.781 175.510 -0.105 0.000 1.216 -1 N CA 0.294 53.299 53.050 -0.074 0.000 0.879 -1 N CB 0.481 38.940 38.487 -0.046 0.000 1.167 -1 N HN 0.576 nan 8.380 nan 0.000 0.515 3 A N 0.727 123.541 122.820 -0.011 0.000 2.167 3 A HA 0.289 4.615 4.320 0.010 0.000 0.214 3 A C 0.583 178.182 177.584 0.026 0.000 1.151 3 A CA 0.204 52.242 52.037 0.002 0.000 0.735 3 A CB -0.396 18.597 19.000 -0.012 0.000 0.802 3 A HN 0.348 nan 8.150 nan 0.000 0.467 4 I N 0.744 121.338 120.570 0.040 0.000 2.379 4 I HA 0.136 4.311 4.170 0.010 0.000 0.290 4 I C 0.946 177.104 176.117 0.068 0.000 1.063 4 I CA -0.541 60.799 61.300 0.067 0.000 1.351 4 I CB 0.919 38.975 38.000 0.094 0.000 1.410 4 I HN 0.122 nan 8.210 nan 0.000 0.505 5 R N 2.940 123.480 120.500 0.067 0.000 2.308 5 R HA 0.242 4.588 4.340 0.010 0.000 0.202 5 R C 0.239 176.603 176.300 0.108 0.000 0.898 5 R CA 0.124 56.267 56.100 0.073 0.000 1.046 5 R CB 0.244 30.574 30.300 0.050 0.000 1.026 5 R HN 0.525 nan 8.270 nan 0.000 0.512 6 S N 0.140 115.906 115.700 0.110 0.000 2.548 6 S HA 0.634 5.110 4.470 0.010 0.000 0.276 6 S C -1.107 173.569 174.600 0.127 0.000 1.129 6 S CA -0.645 57.650 58.200 0.158 0.000 0.931 6 S CB 1.059 64.346 63.200 0.146 0.000 1.068 6 S HN 0.044 nan 8.310 nan 0.000 0.480 7 I N 3.986 124.631 120.570 0.126 0.000 2.406 7 I HA 0.432 4.608 4.170 0.010 0.000 0.290 7 I C -0.866 175.311 176.117 0.100 0.000 0.999 7 I CA -0.941 60.413 61.300 0.090 0.000 1.124 7 I CB 1.845 39.876 38.000 0.052 0.000 1.289 7 I HN 0.476 nan 8.210 nan 0.000 0.441 8 L N 8.478 129.760 121.223 0.099 0.000 2.260 8 L HA 0.421 4.767 4.340 0.010 0.000 0.289 8 L C -0.600 176.304 176.870 0.057 0.000 1.057 8 L CA -0.072 54.838 54.840 0.117 0.000 0.811 8 L CB 1.122 43.254 42.059 0.122 0.000 1.184 8 L HN 0.309 nan 8.230 nan 0.000 0.429 9 V N 6.395 126.322 119.914 0.022 0.000 2.328 9 V HA 0.302 4.428 4.120 0.010 0.000 0.278 9 V C -0.032 176.052 176.094 -0.017 0.000 1.021 9 V CA -0.795 61.492 62.300 -0.022 0.000 0.838 9 V CB 1.428 33.207 31.823 -0.074 0.000 0.999 9 V HN 0.490 nan 8.190 nan 0.000 0.447 10 V N 6.626 126.543 119.914 0.005 0.000 2.405 10 V HA 0.256 4.382 4.120 0.010 0.000 0.264 10 V C 0.241 176.343 176.094 0.013 0.000 1.048 10 V CA -0.090 62.224 62.300 0.022 0.000 0.966 10 V CB 0.692 32.547 31.823 0.052 0.000 1.015 10 V HN 0.547 nan 8.190 nan 0.000 0.477 11 I N 4.898 125.461 120.570 -0.012 0.000 2.321 11 I HA 0.395 4.571 4.170 0.010 0.000 0.291 11 I C 0.496 176.592 176.117 -0.036 0.000 0.998 11 I CA -0.399 60.881 61.300 -0.034 0.000 1.227 11 I CB 1.380 39.331 38.000 -0.081 0.000 1.368 11 I HN 0.573 nan 8.210 nan 0.000 0.466 12 E N 8.000 128.190 120.200 -0.017 0.000 2.249 12 E HA 0.271 4.627 4.350 0.010 0.000 0.280 12 E C -1.440 175.079 176.600 -0.137 0.000 1.016 12 E CA -1.373 54.989 56.400 -0.063 0.000 0.830 12 E CB 1.760 31.423 29.700 -0.063 0.000 1.081 12 E HN 0.392 nan 8.360 nan 0.000 0.395 13 P HA 0.030 nan 4.420 nan 0.000 0.224 13 P C 0.041 177.259 177.300 -0.136 0.000 1.157 13 P CA 0.841 63.808 63.100 -0.221 0.000 0.799 13 P CB 0.599 32.142 31.700 -0.262 0.000 0.809 14 D N -0.864 119.449 120.400 -0.146 0.000 2.535 14 D HA 0.120 4.766 4.640 0.010 0.000 0.229 14 D C 0.466 176.663 176.300 -0.173 0.000 1.238 14 D CA 0.030 53.952 54.000 -0.129 0.000 0.824 14 D CB 0.808 41.540 40.800 -0.112 0.000 1.045 14 D HN 0.200 nan 8.370 nan 0.000 0.500 15 Q N 0.251 119.924 119.800 -0.212 0.000 2.195 15 Q HA 0.412 4.757 4.340 0.010 0.000 0.250 15 Q C 1.189 177.137 176.000 -0.086 0.000 0.988 15 Q CA -0.560 55.100 55.803 -0.239 0.000 0.911 15 Q CB 2.310 30.761 28.738 -0.478 0.000 1.258 15 Q HN 0.098 nan 8.270 nan 0.000 0.475 16 L N 0.086 121.291 121.223 -0.029 0.000 2.640 16 L HA 0.207 4.553 4.340 0.010 0.000 0.230 16 L C 0.051 176.946 176.870 0.042 0.000 1.123 16 L CA 0.423 55.266 54.840 0.004 0.000 0.900 16 L CB 0.282 42.343 42.059 0.004 0.000 1.146 16 L HN 0.480 nan 8.230 nan 0.000 0.484 17 E N -0.133 120.128 120.200 0.102 0.000 2.256 17 E HA 0.545 4.901 4.350 0.010 0.000 0.267 17 E C -0.071 176.604 176.600 0.124 0.000 0.892 17 E CA -0.612 55.855 56.400 0.112 0.000 0.775 17 E CB 2.090 31.879 29.700 0.149 0.000 1.207 17 E HN 0.018 nan 8.360 nan 0.000 0.420 18 G N 2.211 111.041 108.800 0.050 0.000 4.956 18 G HA2 0.161 4.127 3.960 0.010 0.000 0.290 18 G HA3 0.161 4.127 3.960 0.010 0.000 0.290 18 G C 0.421 175.304 174.900 -0.028 0.000 1.352 18 G CA -0.299 44.816 45.100 0.024 0.000 0.983 18 G HN 0.335 nan 8.290 nan 0.000 0.581 19 L N 0.740 121.939 121.223 -0.040 0.000 2.217 19 L HA 0.028 4.374 4.340 0.010 0.000 0.211 19 L C 2.854 179.647 176.870 -0.128 0.000 1.107 19 L CA 1.825 56.606 54.840 -0.097 0.000 0.783 19 L CB -0.869 41.126 42.059 -0.106 0.000 0.919 19 L HN 0.436 nan 8.230 nan 0.000 0.442 20 A N -0.077 122.686 122.820 -0.093 0.000 1.877 20 A HA -0.234 4.092 4.320 0.010 0.000 0.216 20 A C 2.251 179.756 177.584 -0.133 0.000 1.186 20 A CA 1.640 53.618 52.037 -0.099 0.000 0.620 20 A CB -0.707 18.263 19.000 -0.050 0.000 0.822 20 A HN 0.334 nan 8.150 nan 0.000 0.443 21 L N -0.467 120.682 121.223 -0.123 0.000 2.083 21 L HA -0.121 4.225 4.340 0.010 0.000 0.209 21 L C 2.149 178.899 176.870 -0.199 0.000 1.083 21 L CA 1.931 56.675 54.840 -0.160 0.000 0.752 21 L CB -0.420 41.554 42.059 -0.142 0.000 0.899 21 L HN 0.175 nan 8.230 nan 0.000 0.433 22 K N -0.312 119.978 120.400 -0.184 0.000 2.026 22 K HA -0.115 4.211 4.320 0.010 0.000 0.208 22 K C 2.166 178.588 176.600 -0.297 0.000 1.048 22 K CA 1.068 57.232 56.287 -0.206 0.000 0.929 22 K CB -0.402 31.994 32.500 -0.173 0.000 0.713 22 K HN 0.290 nan 8.250 nan 0.000 0.439 23 R N 0.664 120.936 120.500 -0.381 0.000 2.081 23 R HA -0.034 4.312 4.340 0.010 0.000 0.235 23 R C 2.300 178.357 176.300 -0.405 0.000 1.131 23 R CA 1.373 57.112 56.100 -0.602 0.000 0.960 23 R CB -1.201 28.714 30.300 -0.642 0.000 0.856 23 R HN 0.259 nan 8.270 nan 0.000 0.436 24 A N 1.347 124.006 122.820 -0.268 0.000 1.902 24 A HA -0.206 4.120 4.320 0.010 0.000 0.217 24 A C 2.201 179.665 177.584 -0.201 0.000 1.181 24 A CA 1.426 53.346 52.037 -0.194 0.000 0.623 24 A CB -0.442 18.451 19.000 -0.179 0.000 0.818 24 A HN 0.387 nan 8.150 nan 0.000 0.443 25 Q N -1.214 118.425 119.800 -0.269 0.000 2.084 25 Q HA -0.154 4.192 4.340 0.010 0.000 0.202 25 Q C 2.094 178.092 176.000 -0.004 0.000 0.978 25 Q CA 1.432 57.081 55.803 -0.258 0.000 0.844 25 Q CB -0.312 28.263 28.738 -0.272 0.000 0.898 25 Q HN 0.602 nan 8.270 nan 0.000 0.426 26 L N 0.642 121.811 121.223 -0.089 0.000 1.994 26 L HA -0.170 4.176 4.340 0.010 0.000 0.208 26 L C 1.963 178.848 176.870 0.025 0.000 1.071 26 L CA 1.616 56.434 54.840 -0.037 0.000 0.745 26 L CB -0.339 41.637 42.059 -0.138 0.000 0.892 26 L HN 0.184 nan 8.230 nan 0.000 0.431 27 I N -0.337 120.226 120.570 -0.012 0.000 2.113 27 I HA -0.304 3.872 4.170 0.010 0.000 0.238 27 I C 2.527 178.698 176.117 0.090 0.000 1.070 27 I CA 1.439 62.776 61.300 0.063 0.000 1.332 27 I CB -0.670 37.363 38.000 0.056 0.000 1.044 27 I HN 0.348 nan 8.210 nan 0.000 0.402 28 A N 0.715 123.600 122.820 0.109 0.000 2.067 28 A HA -0.047 4.279 4.320 0.010 0.000 0.219 28 A C 2.369 180.079 177.584 0.209 0.000 1.158 28 A CA 1.454 53.596 52.037 0.176 0.000 0.661 28 A CB -1.274 17.857 19.000 0.219 0.000 0.801 28 A HN 0.499 nan 8.150 nan 0.000 0.452 29 G N -0.726 108.218 108.800 0.240 0.000 2.450 29 G HA2 -0.075 3.891 3.960 0.010 0.000 0.220 29 G HA3 -0.075 3.891 3.960 0.010 0.000 0.220 29 G C 1.369 176.286 174.900 0.028 0.000 1.130 29 G CA 1.423 46.580 45.100 0.095 0.000 0.760 29 G HN 0.338 nan 8.290 nan 0.000 0.557 30 V N 0.713 120.659 119.914 0.054 0.000 2.581 30 V HA -0.025 4.101 4.120 0.010 0.000 0.240 30 V C 3.056 179.167 176.094 0.029 0.000 1.054 30 V CA 2.098 64.418 62.300 0.033 0.000 1.076 30 V CB -0.072 31.776 31.823 0.043 0.000 0.748 30 V HN 0.567 nan 8.190 nan 0.000 0.474 31 T N -2.688 111.894 114.554 0.047 0.000 3.081 31 T HA -0.035 4.321 4.350 0.010 0.000 0.255 31 T C 1.030 175.757 174.700 0.044 0.000 1.113 31 T CA 0.624 62.749 62.100 0.041 0.000 1.082 31 T CB -0.126 68.773 68.868 0.052 0.000 0.939 31 T HN 0.490 nan 8.240 nan 0.000 0.506 32 Q N 0.877 120.708 119.800 0.051 0.000 2.468 32 Q HA -0.150 4.196 4.340 0.010 0.000 0.256 32 Q C -0.309 175.743 176.000 0.087 0.000 0.984 32 Q CA 0.385 56.220 55.803 0.054 0.000 1.110 32 Q CB -2.283 26.469 28.738 0.023 0.000 1.527 32 Q HN 0.612 nan 8.270 nan 0.000 0.535 33 S N 0.167 115.926 115.700 0.098 0.000 2.563 33 S HA 0.061 4.537 4.470 0.010 0.000 0.284 33 S C 0.065 174.755 174.600 0.149 0.000 1.331 33 S CA -0.336 57.934 58.200 0.116 0.000 1.047 33 S CB 0.448 63.708 63.200 0.100 0.000 0.859 33 S HN 0.356 nan 8.310 nan 0.000 0.514 34 H N 1.566 120.681 119.070 0.074 0.000 2.707 34 H HA 0.364 4.926 4.556 0.010 0.000 0.359 34 H C -0.638 174.739 175.328 0.082 0.000 1.113 34 H CA 0.050 56.148 56.048 0.082 0.000 1.422 34 H CB 0.257 30.059 29.762 0.068 0.000 1.443 34 H HN 0.409 nan 8.280 nan 0.000 0.591 35 L N 4.970 125.861 121.223 -0.553 0.000 2.305 35 L HA 0.245 4.591 4.340 0.010 0.000 0.284 35 L C -0.729 175.929 176.870 -0.353 0.000 1.013 35 L CA -0.729 53.919 54.840 -0.319 0.000 0.819 35 L CB 1.170 43.073 42.059 -0.261 0.000 1.227 35 L HN 0.726 nan 8.230 nan 0.000 0.417 36 H N 4.278 123.282 119.070 -0.110 0.000 2.551 36 H HA 0.497 5.058 4.556 0.010 0.000 0.321 36 H C -1.029 174.290 175.328 -0.015 0.000 1.028 36 H CA -0.365 55.689 56.048 0.010 0.000 1.215 36 H CB 0.881 30.721 29.762 0.130 0.000 1.414 36 H HN 0.424 nan 8.280 nan 0.000 0.480 37 L N 6.112 127.085 121.223 -0.417 0.000 2.276 37 L HA 0.304 4.650 4.340 0.010 0.000 0.286 37 L C -0.779 175.870 176.870 -0.368 0.000 1.061 37 L CA -0.948 53.713 54.840 -0.298 0.000 0.807 37 L CB 1.000 42.933 42.059 -0.209 0.000 1.177 37 L HN 0.455 nan 8.230 nan 0.000 0.429 38 L N 4.658 125.775 121.223 -0.177 0.000 2.356 38 L HA 0.595 4.941 4.340 0.010 0.000 0.277 38 L C -0.750 176.103 176.870 -0.028 0.000 0.996 38 L CA -0.280 54.512 54.840 -0.081 0.000 0.822 38 L CB 1.976 44.053 42.059 0.029 0.000 1.256 38 L HN 0.257 nan 8.230 nan 0.000 0.413 39 V N 4.406 124.317 119.914 -0.006 0.000 2.398 39 V HA 0.337 4.463 4.120 0.010 0.000 0.286 39 V C -0.436 175.723 176.094 0.109 0.000 1.026 39 V CA -0.464 61.844 62.300 0.013 0.000 0.868 39 V CB 1.428 33.221 31.823 -0.050 0.000 0.982 39 V HN 0.903 nan 8.190 nan 0.000 0.443 40 C N 5.245 124.638 119.300 0.156 0.000 2.146 40 C HA 0.691 5.157 4.460 0.010 0.000 0.338 40 C C 0.200 175.426 174.990 0.393 0.000 1.074 40 C CA -0.463 58.743 59.018 0.314 0.000 1.527 40 C CB -1.449 26.481 27.740 0.317 0.000 1.915 40 C HN 0.975 nan 8.230 nan 0.000 0.453 41 E N 1.586 121.981 120.200 0.326 0.000 2.380 41 E HA 0.210 4.566 4.350 0.010 0.000 0.281 41 E C -0.199 176.430 176.600 0.049 0.000 0.999 41 E CA -0.483 55.962 56.400 0.075 0.000 0.800 41 E CB 1.254 31.012 29.700 0.098 0.000 1.228 41 E HN 0.470 nan 8.360 nan 0.000 0.436 42 K N 2.701 122.987 120.400 -0.190 0.000 2.214 42 K HA 0.117 4.443 4.320 0.010 0.000 0.201 42 K C 1.985 178.521 176.600 -0.106 0.000 1.049 42 K CA 0.315 56.532 56.287 -0.116 0.000 0.978 42 K CB 0.121 32.478 32.500 -0.239 0.000 0.842 42 K HN 0.439 nan 8.250 nan 0.000 0.474 43 R N 0.798 121.206 120.500 -0.154 0.000 2.070 43 R HA -0.012 4.334 4.340 0.010 0.000 0.227 43 R C 0.265 176.478 176.300 -0.145 0.000 1.147 43 R CA 1.010 57.030 56.100 -0.133 0.000 0.924 43 R CB 0.020 30.239 30.300 -0.136 0.000 0.827 43 R HN 0.003 nan 8.270 nan 0.000 0.431 44 R N 1.128 121.503 120.500 -0.207 0.000 2.490 44 R HA 0.036 4.382 4.340 0.010 0.000 0.278 44 R C -0.702 175.347 176.300 -0.419 0.000 1.069 44 R CA -0.387 55.510 56.100 -0.338 0.000 1.080 44 R CB 0.648 30.662 30.300 -0.477 0.000 1.030 44 R HN 0.204 nan 8.270 nan 0.000 0.491 45 D N 1.637 121.848 120.400 -0.316 0.000 2.393 45 D HA 0.016 4.662 4.640 0.010 0.000 0.232 45 D C 0.095 176.251 176.300 -0.240 0.000 1.192 45 D CA -0.005 53.869 54.000 -0.210 0.000 0.882 45 D CB 0.450 41.186 40.800 -0.106 0.000 1.038 45 D HN 0.501 nan 8.370 nan 0.000 0.499 46 H N 1.721 120.784 119.070 -0.010 0.000 2.524 46 H HA 0.014 4.575 4.556 0.009 0.000 0.280 46 H C 1.855 177.177 175.328 -0.010 0.000 1.018 46 H CA 0.269 56.310 56.048 -0.013 0.000 1.165 46 H CB 0.296 30.049 29.762 -0.014 0.000 1.411 46 H HN 0.409 nan 8.280 nan 0.000 0.569 47 S N 0.375 116.117 115.700 0.069 0.000 2.368 47 S HA -0.148 4.328 4.470 0.010 0.000 0.225 47 S C 2.439 177.062 174.600 0.038 0.000 1.030 47 S CA 0.825 59.054 58.200 0.048 0.000 0.999 47 S CB -0.255 62.961 63.200 0.027 0.000 0.844 47 S HN 0.363 nan 8.310 nan 0.000 0.459 48 A N 2.256 125.094 122.820 0.030 0.000 1.902 48 A HA 0.300 4.626 4.320 0.010 0.000 0.217 48 A C 2.564 180.164 177.584 0.026 0.000 1.181 48 A CA 1.840 53.890 52.037 0.022 0.000 0.623 48 A CB -1.510 17.498 19.000 0.013 0.000 0.818 48 A HN 0.891 nan 8.150 nan 0.000 0.443 49 A N -0.382 122.464 122.820 0.042 0.000 1.902 49 A HA -0.015 4.311 4.320 0.010 0.000 0.217 49 A C 2.179 179.771 177.584 0.013 0.000 1.181 49 A CA 1.440 53.496 52.037 0.033 0.000 0.623 49 A CB -0.579 18.456 19.000 0.060 0.000 0.818 49 A HN 0.464 nan 8.150 nan 0.000 0.443 50 L N -0.219 121.017 121.223 0.021 0.000 2.046 50 L HA -0.208 4.138 4.340 0.010 0.000 0.208 50 L C 2.300 179.166 176.870 -0.006 0.000 1.077 50 L CA 1.223 56.060 54.840 -0.005 0.000 0.747 50 L CB -0.582 41.479 42.059 0.003 0.000 0.896 50 L HN 0.382 nan 8.230 nan 0.000 0.432 51 N N -0.121 118.583 118.700 0.008 0.000 2.120 51 N HA -0.176 4.570 4.740 0.010 0.000 0.188 51 N C 1.441 176.954 175.510 0.005 0.000 1.024 51 N CA 1.306 54.361 53.050 0.009 0.000 0.852 51 N CB -0.394 38.102 38.487 0.014 0.000 1.003 51 N HN 0.290 nan 8.380 nan 0.000 0.424 52 D N 0.672 121.074 120.400 0.004 0.000 2.117 52 D HA -0.110 4.536 4.640 0.010 0.000 0.197 52 D C 2.041 178.338 176.300 -0.005 0.000 0.987 52 D CA 0.436 54.437 54.000 0.001 0.000 0.829 52 D CB -0.317 40.484 40.800 0.002 0.000 0.961 52 D HN 0.116 nan 8.370 nan 0.000 0.460 53 L N 0.962 122.176 121.223 -0.015 0.000 2.056 53 L HA -0.033 4.313 4.340 0.010 0.000 0.207 53 L C 2.109 178.961 176.870 -0.030 0.000 1.078 53 L CA 1.728 56.550 54.840 -0.030 0.000 0.749 53 L CB -0.877 41.153 42.059 -0.047 0.000 0.901 53 L HN -0.032 nan 8.230 nan 0.000 0.433 54 A N -1.124 121.681 122.820 -0.025 0.000 1.933 54 A HA -0.277 4.049 4.320 0.010 0.000 0.218 54 A C 2.328 179.915 177.584 0.007 0.000 1.175 54 A CA 1.782 53.809 52.037 -0.017 0.000 0.628 54 A CB -0.687 18.308 19.000 -0.009 0.000 0.814 54 A HN 0.659 nan 8.150 nan 0.000 0.444 55 Q N -0.382 119.424 119.800 0.010 0.000 2.084 55 Q HA -0.210 4.136 4.340 0.010 0.000 0.202 55 Q C 1.927 177.941 176.000 0.023 0.000 0.978 55 Q CA 1.683 57.497 55.803 0.018 0.000 0.844 55 Q CB -0.154 28.593 28.738 0.015 0.000 0.898 55 Q HN 0.772 nan 8.270 nan 0.000 0.426 56 E N 0.166 120.375 120.200 0.015 0.000 2.085 56 E HA -0.201 4.155 4.350 0.010 0.000 0.194 56 E C 2.117 178.745 176.600 0.047 0.000 0.994 56 E CA 1.214 57.627 56.400 0.021 0.000 0.801 56 E CB -0.090 29.614 29.700 0.007 0.000 0.743 56 E HN 0.408 nan 8.360 nan 0.000 0.453 57 L N 0.347 121.596 121.223 0.043 0.000 2.093 57 L HA -0.130 4.216 4.340 0.010 0.000 0.208 57 L C 2.561 179.542 176.870 0.185 0.000 1.085 57 L CA 0.947 55.852 54.840 0.109 0.000 0.755 57 L CB -0.279 41.773 42.059 -0.011 0.000 0.904 57 L HN 0.013 nan 8.230 nan 0.000 0.435 58 R N 0.158 120.718 120.500 0.100 0.000 2.096 58 R HA -0.153 4.193 4.340 0.010 0.000 0.235 58 R C 2.103 178.437 176.300 0.057 0.000 1.127 58 R CA 1.283 57.433 56.100 0.084 0.000 0.968 58 R CB -0.260 30.075 30.300 0.057 0.000 0.861 58 R HN 0.451 nan 8.270 nan 0.000 0.440 59 E N 0.592 120.822 120.200 0.049 0.000 2.204 59 E HA -0.177 4.179 4.350 0.010 0.000 0.195 59 E C 1.451 178.065 176.600 0.024 0.000 0.990 59 E CA 0.896 57.314 56.400 0.030 0.000 0.821 59 E CB 0.077 29.793 29.700 0.026 0.000 0.750 59 E HN 0.431 nan 8.360 nan 0.000 0.477 60 E N -0.686 119.549 120.200 0.058 0.000 2.427 60 E HA -0.006 4.350 4.350 0.010 0.000 0.196 60 E C 0.957 177.489 176.600 -0.114 0.000 1.028 60 E CA 0.370 56.792 56.400 0.038 0.000 0.864 60 E CB 0.433 30.248 29.700 0.191 0.000 0.813 60 E HN 0.369 nan 8.360 nan 0.000 0.514 61 G N 0.425 109.168 108.800 -0.095 0.000 2.168 61 G HA2 -0.234 3.732 3.960 0.010 0.000 0.197 61 G HA3 -0.234 3.732 3.960 0.010 0.000 0.197 61 G C -0.320 174.434 174.900 -0.243 0.000 0.997 61 G CA -0.459 44.533 45.100 -0.180 0.000 0.658 61 G HN 0.148 nan 8.290 nan 0.000 0.513 62 Y N 1.073 121.365 120.300 -0.014 0.000 2.307 62 Y HA 0.629 5.186 4.550 0.011 0.000 0.324 62 Y C 1.060 176.950 175.900 -0.015 0.000 1.238 62 Y CA 0.066 58.151 58.100 -0.024 0.000 1.280 62 Y CB 1.608 40.037 38.460 -0.051 0.000 1.248 62 Y HN 0.106 nan 8.280 nan 0.000 0.508 63 S N 2.031 117.827 115.700 0.160 0.000 2.465 63 S HA 0.625 5.101 4.470 0.010 0.000 0.279 63 S C -1.103 173.457 174.600 -0.067 0.000 1.201 63 S CA -0.476 57.810 58.200 0.145 0.000 1.053 63 S CB -0.332 63.030 63.200 0.269 0.000 0.953 63 S HN 0.438 nan 8.310 nan 0.000 0.488 64 V N 4.861 124.762 119.914 -0.021 0.000 2.686 64 V HA 0.673 4.799 4.120 0.010 0.000 0.306 64 V C -0.291 175.848 176.094 0.075 0.000 1.065 64 V CA -0.787 61.423 62.300 -0.151 0.000 0.894 64 V CB 2.113 33.895 31.823 -0.069 0.000 1.004 64 V HN 0.969 nan 8.190 nan 0.000 0.424 65 S N 2.007 117.776 115.700 0.114 0.000 2.634 65 S HA 0.975 5.451 4.470 0.010 0.000 0.296 65 S C -0.428 174.190 174.600 0.029 0.000 1.104 65 S CA -0.465 57.881 58.200 0.244 0.000 0.920 65 S CB 2.390 65.894 63.200 0.506 0.000 1.111 65 S HN 1.100 nan 8.310 nan 0.000 0.493 66 T N -0.994 113.551 114.554 -0.015 0.000 2.896 66 T HA 0.786 5.142 4.350 0.010 0.000 0.297 66 T C -1.112 173.534 174.700 -0.090 0.000 1.108 66 T CA -0.661 61.323 62.100 -0.193 0.000 1.004 66 T CB 1.631 70.444 68.868 -0.091 0.000 1.159 66 T HN 0.782 nan 8.240 nan 0.000 0.499 67 N N -0.139 118.479 118.700 -0.137 0.000 2.859 67 N HA 0.334 5.080 4.740 0.010 0.000 0.250 67 N C -2.099 173.432 175.510 0.035 0.000 1.341 67 N CA -0.524 52.546 53.050 0.033 0.000 0.881 67 N CB 2.534 41.130 38.487 0.183 0.000 1.516 67 N HN 0.898 nan 8.380 nan 0.000 0.503 68 Q N 1.560 121.407 119.800 0.078 0.000 2.330 68 Q HA 0.844 5.190 4.340 0.010 0.000 0.269 68 Q C -1.761 174.314 176.000 0.124 0.000 1.022 68 Q CA -0.762 55.105 55.803 0.106 0.000 0.796 68 Q CB 1.424 30.237 28.738 0.125 0.000 1.271 68 Q HN 0.708 nan 8.270 nan 0.000 0.450 69 A N 3.921 126.834 122.820 0.153 0.000 2.594 69 A HA 0.788 5.114 4.320 0.010 0.000 0.291 69 A C -2.330 175.418 177.584 0.273 0.000 1.105 69 A CA -0.596 51.537 52.037 0.161 0.000 0.694 69 A CB 1.741 20.802 19.000 0.102 0.000 1.291 69 A HN 0.772 nan 8.150 nan 0.000 0.410 70 W N 1.539 122.851 121.300 0.019 0.000 3.544 70 W HA 0.539 5.204 4.660 0.008 0.000 0.326 70 W C -1.994 174.524 176.519 -0.002 0.000 1.137 70 W CA -0.251 57.099 57.345 0.010 0.000 1.252 70 W CB 1.291 30.758 29.460 0.013 0.000 1.302 70 W HN 0.813 nan 8.180 nan 0.000 0.467 71 K N 6.031 126.013 120.400 -0.696 0.000 2.637 71 K HA 0.264 4.590 4.320 0.010 0.000 0.248 71 K C 0.203 176.375 176.600 -0.712 0.000 0.971 71 K CA -0.139 55.843 56.287 -0.509 0.000 0.858 71 K CB 1.219 33.575 32.500 -0.241 0.000 1.170 71 K HN 0.512 nan 8.250 nan 0.000 0.443 72 D N 0.202 120.303 120.400 -0.499 0.000 3.671 72 D HA -0.232 4.414 4.640 0.010 0.000 0.204 72 D C -0.250 175.853 176.300 -0.329 0.000 1.267 72 D CA 2.310 56.142 54.000 -0.281 0.000 2.305 72 D CB -1.012 39.639 40.800 -0.248 0.000 1.237 72 D HN 0.654 nan 8.370 nan 0.000 0.443 73 S N -1.174 114.108 115.700 -0.697 0.000 2.615 73 S HA 0.536 5.012 4.470 0.010 0.000 0.269 73 S C 0.486 174.653 174.600 -0.722 0.000 1.161 73 S CA -0.264 57.635 58.200 -0.502 0.000 0.817 73 S CB 2.001 65.045 63.200 -0.260 0.000 1.131 73 S HN 0.175 nan 8.310 nan 0.000 0.467 74 L N 1.623 122.715 121.223 -0.218 0.000 1.994 74 L HA -0.046 4.300 4.340 0.010 0.000 0.208 74 L C 2.765 179.587 176.870 -0.081 0.000 1.071 74 L CA 2.687 57.494 54.840 -0.054 0.000 0.745 74 L CB -1.213 40.974 42.059 0.213 0.000 0.892 74 L HN 1.021 nan 8.230 nan 0.000 0.431 75 H N -1.180 117.876 119.070 -0.024 0.000 2.421 75 H HA -0.145 4.416 4.556 0.009 0.000 0.298 75 H C 1.840 177.143 175.328 -0.041 0.000 1.087 75 H CA 1.665 57.717 56.048 0.006 0.000 1.330 75 H CB -0.460 29.344 29.762 0.070 0.000 1.388 75 H HN 0.555 nan 8.280 nan 0.000 0.526 76 Q N 0.509 119.869 119.800 -0.733 0.000 2.123 76 Q HA -0.053 4.293 4.340 0.010 0.000 0.199 76 Q C 2.309 178.120 176.000 -0.316 0.000 0.966 76 Q CA 1.875 57.373 55.803 -0.507 0.000 0.845 76 Q CB 0.181 28.575 28.738 -0.574 0.000 0.907 76 Q HN 0.493 nan 8.270 nan 0.000 0.439 77 T N 1.246 115.576 114.554 -0.374 0.000 2.708 77 T HA -0.133 4.223 4.350 0.010 0.000 0.266 77 T C 1.841 176.479 174.700 -0.104 0.000 1.037 77 T CA 1.062 63.004 62.100 -0.263 0.000 1.146 77 T CB -0.200 68.477 68.868 -0.318 0.000 0.865 77 T HN 0.201 nan 8.240 nan 0.000 0.435 78 I N 0.510 121.043 120.570 -0.061 0.000 2.163 78 I HA -0.144 4.032 4.170 0.010 0.000 0.243 78 I C 2.263 178.393 176.117 0.021 0.000 1.085 78 I CA 1.411 62.721 61.300 0.016 0.000 1.347 78 I CB -0.381 37.651 38.000 0.053 0.000 1.044 78 I HN 0.212 nan 8.210 nan 0.000 0.408 79 I N 0.561 121.136 120.570 0.010 0.000 2.315 79 I HA -0.240 3.936 4.170 0.010 0.000 0.248 79 I C 2.776 178.892 176.117 -0.002 0.000 1.117 79 I CA 1.122 62.438 61.300 0.027 0.000 1.404 79 I CB -0.430 37.603 38.000 0.055 0.000 1.071 79 I HN 0.173 nan 8.210 nan 0.000 0.419 80 A N 0.408 123.205 122.820 -0.039 0.000 1.902 80 A HA -0.266 4.060 4.320 0.010 0.000 0.217 80 A C 2.201 179.774 177.584 -0.018 0.000 1.181 80 A CA 2.011 54.023 52.037 -0.041 0.000 0.623 80 A CB -0.515 18.441 19.000 -0.072 0.000 0.818 80 A HN 0.368 nan 8.150 nan 0.000 0.443 81 E N -0.445 119.755 120.200 0.001 0.000 2.077 81 E HA -0.208 4.148 4.350 0.010 0.000 0.193 81 E C 2.219 178.824 176.600 0.008 0.000 0.989 81 E CA 1.437 57.853 56.400 0.026 0.000 0.800 81 E CB -0.271 29.486 29.700 0.094 0.000 0.746 81 E HN 0.598 nan 8.360 nan 0.000 0.452 82 Q N 0.010 119.826 119.800 0.026 0.000 2.135 82 Q HA -0.221 4.125 4.340 0.010 0.000 0.204 82 Q C 1.883 177.884 176.000 0.002 0.000 0.981 82 Q CA 1.507 57.325 55.803 0.025 0.000 0.856 82 Q CB -0.035 28.729 28.738 0.043 0.000 0.902 82 Q HN 0.357 nan 8.270 nan 0.000 0.425 83 Q N -0.317 119.482 119.800 -0.002 0.000 2.079 83 Q HA -0.049 4.297 4.340 0.010 0.000 0.200 83 Q C 1.988 177.972 176.000 -0.026 0.000 0.974 83 Q CA 1.466 57.264 55.803 -0.009 0.000 0.840 83 Q CB -0.363 28.370 28.738 -0.008 0.000 0.898 83 Q HN 0.468 nan 8.270 nan 0.000 0.430 84 A N 1.111 123.908 122.820 -0.038 0.000 1.969 84 A HA -0.134 4.192 4.320 0.010 0.000 0.218 84 A C 1.741 179.273 177.584 -0.087 0.000 1.169 84 A CA 1.178 53.183 52.037 -0.054 0.000 0.635 84 A CB -0.044 18.927 19.000 -0.049 0.000 0.810 84 A HN 0.179 nan 8.150 nan 0.000 0.445 85 E N -1.321 118.807 120.200 -0.120 0.000 2.472 85 E HA 0.187 4.543 4.350 0.010 0.000 0.196 85 E C 1.029 177.575 176.600 -0.090 0.000 1.033 85 E CA 0.575 56.873 56.400 -0.170 0.000 0.886 85 E CB -0.019 29.474 29.700 -0.345 0.000 0.944 85 E HN 0.716 nan 8.360 nan 0.000 0.492 86 G N 2.092 110.862 108.800 -0.049 0.000 2.273 86 G HA2 -0.314 3.652 3.960 0.010 0.000 0.280 86 G HA3 -0.314 3.652 3.960 0.010 0.000 0.280 86 G C 0.420 175.323 174.900 0.004 0.000 1.047 86 G CA 0.402 45.491 45.100 -0.019 0.000 0.869 86 G HN 0.282 nan 8.290 nan 0.000 0.502 87 C N -0.554 118.756 119.300 0.018 0.000 2.605 87 C HA 0.605 5.071 4.460 0.010 0.000 0.404 87 C C 1.981 177.004 174.990 0.055 0.000 1.284 87 C CA 0.477 59.525 59.018 0.050 0.000 2.199 87 C CB 1.064 28.847 27.740 0.071 0.000 2.647 87 C HN 0.795 nan 8.230 nan 0.000 0.604 88 G N 0.620 109.461 108.800 0.068 0.000 3.088 88 G HA2 0.392 4.358 3.960 0.010 0.000 0.217 88 G HA3 0.392 4.358 3.960 0.010 0.000 0.217 88 G C -0.243 174.709 174.900 0.087 0.000 1.159 88 G CA 0.377 45.522 45.100 0.074 0.000 0.760 88 G HN 0.572 nan 8.290 nan 0.000 0.550 89 L N 0.216 121.489 121.223 0.082 0.000 2.513 89 L HA 0.632 4.977 4.340 0.010 0.000 0.261 89 L C -1.654 175.257 176.870 0.068 0.000 0.945 89 L CA -0.892 53.996 54.840 0.080 0.000 0.848 89 L CB 2.171 44.288 42.059 0.098 0.000 1.334 89 L HN -0.055 nan 8.230 nan 0.000 0.407 90 I N 5.417 126.021 120.570 0.057 0.000 2.378 90 I HA 0.482 4.657 4.170 0.010 0.000 0.291 90 I C -0.669 175.471 176.117 0.038 0.000 0.992 90 I CA -0.442 60.888 61.300 0.050 0.000 1.154 90 I CB 1.656 39.685 38.000 0.049 0.000 1.315 90 I HN 0.457 nan 8.210 nan 0.000 0.448 91 I N 6.665 127.251 120.570 0.027 0.000 2.378 91 I HA 0.434 4.610 4.170 0.010 0.000 0.291 91 I C -0.329 175.790 176.117 0.003 0.000 0.992 91 I CA -0.576 60.730 61.300 0.010 0.000 1.154 91 I CB 1.614 39.605 38.000 -0.016 0.000 1.315 91 I HN 0.498 nan 8.210 nan 0.000 0.448 92 K N 5.872 126.271 120.400 -0.002 0.000 2.468 92 K HA 0.343 4.669 4.320 0.010 0.000 0.252 92 K C -1.137 175.442 176.600 -0.036 0.000 0.932 92 K CA -0.685 55.604 56.287 0.003 0.000 0.794 92 K CB 2.443 34.958 32.500 0.025 0.000 1.241 92 K HN 0.588 nan 8.250 nan 0.000 0.428 93 Q N 2.668 122.428 119.800 -0.066 0.000 2.288 93 Q HA 0.058 4.404 4.340 0.010 0.000 0.254 93 Q C -1.007 174.801 176.000 -0.321 0.000 0.932 93 Q CA -0.425 55.229 55.803 -0.249 0.000 0.902 93 Q CB 0.622 29.105 28.738 -0.425 0.000 1.203 93 Q HN 0.601 nan 8.270 nan 0.000 0.415 94 H N 3.727 122.549 119.070 -0.414 0.000 2.767 94 H HA 0.231 4.792 4.556 0.009 0.000 0.316 94 H C -1.699 173.321 175.328 -0.513 0.000 1.059 94 H CA 0.086 55.939 56.048 -0.325 0.000 1.461 94 H CB 0.119 29.751 29.762 -0.217 0.000 1.475 94 H HN 0.455 nan 8.280 nan 0.000 0.531 95 F N 7.316 127.016 119.950 -0.415 0.000 2.513 95 F HA 0.293 4.825 4.527 0.009 0.000 0.358 95 F C -2.102 173.436 175.800 -0.436 0.000 1.118 95 F CA -2.339 55.418 58.000 -0.404 0.000 1.037 95 F CB 1.387 40.290 39.000 -0.162 0.000 1.276 95 F HN 0.534 nan 8.300 nan 0.000 0.446 96 P HA 0.081 nan 4.420 nan 0.000 0.271 96 P C -0.016 177.294 177.300 0.018 0.000 1.218 96 P CA -0.034 62.995 63.100 -0.118 0.000 0.780 96 P CB 1.598 33.275 31.700 -0.038 0.000 0.901 97 D N 0.282 120.724 120.400 0.069 0.000 2.224 97 D HA -0.061 4.585 4.640 0.010 0.000 0.205 97 D C 0.560 176.890 176.300 0.051 0.000 0.965 97 D CA 1.507 55.544 54.000 0.062 0.000 0.852 97 D CB -0.092 40.755 40.800 0.078 0.000 0.947 97 D HN 0.340 nan 8.370 nan 0.000 0.494 98 N N -0.071 118.664 118.700 0.059 0.000 2.443 98 N HA 0.165 4.911 4.740 0.010 0.000 0.269 98 N C -2.241 173.296 175.510 0.046 0.000 0.985 98 N CA -2.005 51.075 53.050 0.050 0.000 0.921 98 N CB 2.218 40.738 38.487 0.055 0.000 1.195 98 N HN -0.290 nan 8.380 nan 0.000 0.492 99 P HA -0.041 nan 4.420 nan 0.000 0.225 99 P C 0.963 178.283 177.300 0.033 0.000 1.148 99 P CA 0.676 63.795 63.100 0.030 0.000 0.779 99 P CB 0.424 32.137 31.700 0.023 0.000 0.780 100 L N -1.498 119.746 121.223 0.034 0.000 2.529 100 L HA 0.088 4.433 4.340 0.010 0.000 0.223 100 L C 0.839 177.733 176.870 0.039 0.000 1.113 100 L CA 1.251 56.110 54.840 0.032 0.000 0.861 100 L CB -0.643 41.432 42.059 0.026 0.000 1.012 100 L HN -0.053 nan 8.230 nan 0.000 0.461 101 K N 0.443 120.874 120.400 0.051 0.000 3.022 101 K HA 0.225 4.551 4.320 0.010 0.000 0.178 101 K C 0.887 177.541 176.600 0.090 0.000 1.089 101 K CA -0.094 56.231 56.287 0.063 0.000 0.916 101 K CB 0.880 33.419 32.500 0.066 0.000 1.159 101 K HN 0.059 nan 8.250 nan 0.000 0.592 102 K N 0.099 120.549 120.400 0.084 0.000 2.283 102 K HA -0.048 4.278 4.320 0.010 0.000 0.202 102 K C 1.589 178.317 176.600 0.213 0.000 1.048 102 K CA 1.152 57.507 56.287 0.114 0.000 0.948 102 K CB 0.208 32.752 32.500 0.074 0.000 0.742 102 K HN 0.230 nan 8.250 nan 0.000 0.458 103 A N 0.987 123.891 122.820 0.140 0.000 2.132 103 A HA 0.057 4.383 4.320 0.010 0.000 0.213 103 A C 0.723 178.319 177.584 0.020 0.000 1.154 103 A CA 0.106 52.195 52.037 0.086 0.000 0.753 103 A CB 0.072 19.090 19.000 0.030 0.000 0.826 103 A HN 0.024 nan 8.150 nan 0.000 0.469 104 I N 2.017 122.650 120.570 0.104 0.000 2.533 104 I HA 0.118 4.294 4.170 0.010 0.000 0.284 104 I C 0.249 176.443 176.117 0.128 0.000 1.109 104 I CA -0.248 61.119 61.300 0.111 0.000 1.412 104 I CB -0.035 38.051 38.000 0.143 0.000 1.396 104 I HN 0.160 nan 8.210 nan 0.000 0.543 105 L N 5.561 126.785 121.223 0.003 0.000 2.452 105 L HA 0.157 4.503 4.340 0.010 0.000 0.267 105 L C 1.224 178.179 176.870 0.141 0.000 1.188 105 L CA -0.437 54.347 54.840 -0.093 0.000 0.821 105 L CB 0.261 41.958 42.059 -0.603 0.000 1.102 105 L HN 0.691 nan 8.230 nan 0.000 0.470 106 T N -1.228 113.419 114.554 0.154 0.000 2.860 106 T HA 0.147 4.503 4.350 0.010 0.000 0.299 106 T C -1.837 172.990 174.700 0.212 0.000 1.045 106 T CA -1.431 60.777 62.100 0.180 0.000 1.071 106 T CB 1.093 70.055 68.868 0.157 0.000 0.985 106 T HN 0.374 nan 8.240 nan 0.000 0.537 107 P HA -0.037 nan 4.420 nan 0.000 0.216 107 P C 1.054 178.462 177.300 0.180 0.000 1.150 107 P CA 1.051 64.288 63.100 0.229 0.000 0.837 107 P CB -0.020 31.773 31.700 0.155 0.000 0.786 108 D N -1.069 119.421 120.400 0.150 0.000 2.144 108 D HA -0.158 4.488 4.640 0.010 0.000 0.200 108 D C 1.431 177.782 176.300 0.085 0.000 0.978 108 D CA 1.066 55.146 54.000 0.134 0.000 0.833 108 D CB -0.365 40.559 40.800 0.207 0.000 0.961 108 D HN -0.039 nan 8.370 nan 0.000 0.470 109 D N -0.819 119.622 120.400 0.068 0.000 2.178 109 D HA -0.120 4.526 4.640 0.010 0.000 0.202 109 D C 1.548 177.775 176.300 -0.121 0.000 0.974 109 D CA 0.561 54.542 54.000 -0.033 0.000 0.841 109 D CB -0.398 40.351 40.800 -0.084 0.000 0.953 109 D HN 0.471 nan 8.370 nan 0.000 0.478 110 W N 1.376 122.663 121.300 -0.021 0.000 2.363 110 W HA -0.091 4.573 4.660 0.007 0.000 0.296 110 W C 2.399 178.854 176.519 -0.107 0.000 1.212 110 W CA 0.651 57.959 57.345 -0.061 0.000 1.260 110 W CB 0.073 29.501 29.460 -0.054 0.000 1.131 110 W HN -0.058 nan 8.180 nan 0.000 0.530 111 K N -0.288 120.156 120.400 0.073 0.000 2.097 111 K HA -0.197 4.129 4.320 0.010 0.000 0.205 111 K C 1.861 178.451 176.600 -0.017 0.000 1.050 111 K CA 1.323 57.541 56.287 -0.116 0.000 0.938 111 K CB -0.730 31.358 32.500 -0.686 0.000 0.718 111 K HN 0.067 nan 8.250 nan 0.000 0.442 112 L N 1.584 122.814 121.223 0.012 0.000 2.012 112 L HA -0.180 4.166 4.340 0.010 0.000 0.210 112 L C 1.848 178.767 176.870 0.082 0.000 1.073 112 L CA 1.667 56.585 54.840 0.131 0.000 0.748 112 L CB -0.410 41.712 42.059 0.106 0.000 0.891 112 L HN 0.124 nan 8.230 nan 0.000 0.431 113 L N -0.862 120.369 121.223 0.013 0.000 2.141 113 L HA -0.173 4.173 4.340 0.010 0.000 0.209 113 L C 2.775 179.647 176.870 0.003 0.000 1.094 113 L CA 1.410 56.246 54.840 -0.007 0.000 0.763 113 L CB -0.524 41.482 42.059 -0.088 0.000 0.908 113 L HN 0.317 nan 8.230 nan 0.000 0.437 114 R N -0.172 120.298 120.500 -0.050 0.000 2.075 114 R HA -0.127 4.218 4.340 0.010 0.000 0.232 114 R C 1.768 177.796 176.300 -0.453 0.000 1.126 114 R CA 1.634 57.533 56.100 -0.334 0.000 0.963 114 R CB -0.001 29.922 30.300 -0.627 0.000 0.858 114 R HN 0.202 nan 8.270 nan 0.000 0.435 115 F N -0.039 119.950 119.950 0.065 0.000 2.720 115 F HA 0.412 4.944 4.527 0.008 0.000 0.301 115 F C 0.696 176.536 175.800 0.066 0.000 1.103 115 F CA -0.272 57.770 58.000 0.070 0.000 1.291 115 F CB 0.141 39.197 39.000 0.094 0.000 1.086 115 F HN -0.044 nan 8.300 nan 0.000 0.592 116 A N 2.876 125.809 122.820 0.189 0.000 2.524 116 A HA 0.214 4.540 4.320 0.010 0.000 0.250 116 A C -1.842 175.801 177.584 0.098 0.000 1.078 116 A CA -0.768 51.347 52.037 0.130 0.000 0.761 116 A CB -0.519 18.534 19.000 0.089 0.000 1.012 116 A HN 0.031 nan 8.150 nan 0.000 0.500 117 P HA 0.248 nan 4.420 nan 0.000 0.227 117 P C -0.528 176.804 177.300 0.054 0.000 1.801 117 P CA -0.017 63.127 63.100 0.073 0.000 0.971 117 P CB -0.936 30.807 31.700 0.072 0.000 1.653 118 C N -4.193 115.136 119.300 0.049 0.000 3.275 118 C HA 0.614 5.080 4.460 0.010 0.000 0.340 118 C C -3.150 171.856 174.990 0.027 0.000 1.366 118 C CA -2.527 56.517 59.018 0.043 0.000 1.227 118 C CB 0.838 28.609 27.740 0.052 0.000 1.512 118 C HN -0.057 nan 8.230 nan 0.000 0.461 119 P HA 0.343 nan 4.420 nan 0.000 0.266 119 P C -0.794 176.509 177.300 0.004 0.000 1.195 119 P CA 0.143 63.231 63.100 -0.021 0.000 0.768 119 P CB 0.434 32.106 31.700 -0.047 0.000 0.838 120 V N 4.246 124.153 119.914 -0.012 0.000 2.487 120 V HA 0.318 4.444 4.120 0.010 0.000 0.298 120 V C 0.121 176.211 176.094 -0.007 0.000 1.028 120 V CA -0.593 61.706 62.300 -0.003 0.000 0.860 120 V CB 1.590 33.403 31.823 -0.017 0.000 0.991 120 V HN 0.397 nan 8.190 nan 0.000 0.427 124 K N 0.766 121.170 120.400 0.006 0.000 2.477 124 K HA 0.305 4.631 4.320 0.010 0.000 0.208 124 K C 0.361 176.973 176.600 0.021 0.000 1.117 124 K CA -0.271 56.029 56.287 0.022 0.000 1.039 124 K CB 1.525 34.023 32.500 -0.003 0.000 0.937 124 K HN 0.694 nan 8.250 nan 0.000 0.570 125 T N -1.222 113.348 114.554 0.026 0.000 2.906 125 T HA 0.512 4.868 4.350 0.010 0.000 0.295 125 T C -0.285 174.431 174.700 0.026 0.000 1.061 125 T CA -0.465 61.654 62.100 0.031 0.000 1.000 125 T CB 1.884 70.782 68.868 0.050 0.000 1.103 125 T HN 0.040 nan 8.240 nan 0.000 0.486 126 A N 2.863 125.694 122.820 0.018 0.000 2.238 126 A HA 0.326 4.652 4.320 0.010 0.000 0.210 126 A C 1.050 178.653 177.584 0.031 0.000 1.179 126 A CA 0.001 52.044 52.037 0.010 0.000 0.827 126 A CB -0.193 18.810 19.000 0.005 0.000 0.856 126 A HN 0.766 nan 8.150 nan 0.000 0.488 127 R N 1.074 121.608 120.500 0.057 0.000 2.522 127 R HA 0.211 4.557 4.340 0.010 0.000 0.284 127 R C -2.505 173.869 176.300 0.122 0.000 1.032 127 R CA -1.297 54.849 56.100 0.077 0.000 1.049 127 R CB -0.124 30.223 30.300 0.079 0.000 0.956 127 R HN 0.172 nan 8.270 nan 0.000 0.422 128 P HA -0.091 nan 4.420 nan 0.000 0.269 128 P C -0.151 177.314 177.300 0.274 0.000 1.209 128 P CA -0.164 63.010 63.100 0.124 0.000 0.776 128 P CB 0.417 32.166 31.700 0.082 0.000 0.876 129 W N 0.568 121.875 121.300 0.012 0.000 2.436 129 W HA -0.027 4.638 4.660 0.009 0.000 0.284 129 W C 0.603 177.138 176.519 0.027 0.000 1.225 129 W CA 0.747 58.104 57.345 0.019 0.000 1.271 129 W CB -1.657 27.816 29.460 0.021 0.000 1.114 129 W HN 0.165 nan 8.180 nan 0.000 0.559 130 T N 0.821 115.532 114.554 0.262 0.000 2.871 130 T HA 0.333 4.689 4.350 0.010 0.000 0.296 130 T C 1.264 176.036 174.700 0.120 0.000 0.998 130 T CA 1.462 63.661 62.100 0.165 0.000 1.162 130 T CB 0.130 69.068 68.868 0.116 0.000 0.947 130 T HN 0.462 nan 8.240 nan 0.000 0.536 131 G N 2.601 111.461 108.800 0.100 0.000 2.184 131 G HA2 -0.194 3.772 3.960 0.010 0.000 0.264 131 G HA3 -0.194 3.772 3.960 0.010 0.000 0.264 131 G C 0.579 175.523 174.900 0.074 0.000 0.975 131 G CA 0.085 45.232 45.100 0.079 0.000 0.642 131 G HN 1.122 nan 8.290 nan 0.000 0.536 132 G N -0.593 108.252 108.800 0.076 0.000 2.508 132 G HA2 0.561 4.526 3.960 0.010 0.000 0.278 132 G HA3 0.561 4.526 3.960 0.010 0.000 0.278 132 G C -0.085 174.844 174.900 0.049 0.000 1.389 132 G CA -0.397 44.733 45.100 0.050 0.000 1.050 132 G HN 0.427 nan 8.290 nan 0.000 0.522 133 K N 0.062 120.472 120.400 0.015 0.000 2.323 133 K HA 0.383 4.709 4.320 0.010 0.000 0.259 133 K C -1.011 175.590 176.600 0.002 0.000 0.947 133 K CA -0.647 55.676 56.287 0.060 0.000 0.819 133 K CB 2.116 34.562 32.500 -0.090 0.000 1.109 133 K HN 0.107 nan 8.250 nan 0.000 0.429 134 I N 3.966 124.577 120.570 0.068 0.000 2.336 134 I HA 0.275 4.451 4.170 0.010 0.000 0.292 134 I C -0.420 175.716 176.117 0.032 0.000 0.991 134 I CA -0.964 60.312 61.300 -0.040 0.000 1.227 134 I CB 0.862 38.818 38.000 -0.073 0.000 1.366 134 I HN 0.462 nan 8.210 nan 0.000 0.466 135 L N 6.480 127.679 121.223 -0.040 0.000 2.305 135 L HA 0.774 5.120 4.340 0.010 0.000 0.284 135 L C -0.108 176.733 176.870 -0.047 0.000 1.013 135 L CA -0.262 54.558 54.840 -0.033 0.000 0.819 135 L CB 1.378 43.387 42.059 -0.084 0.000 1.227 135 L HN 0.698 nan 8.230 nan 0.000 0.417 136 A N 4.583 127.376 122.820 -0.045 0.000 2.292 136 A HA 0.858 5.184 4.320 0.010 0.000 0.319 136 A C -0.369 177.178 177.584 -0.061 0.000 1.206 136 A CA -0.117 51.896 52.037 -0.040 0.000 0.835 136 A CB 0.783 19.768 19.000 -0.025 0.000 1.164 136 A HN 1.032 nan 8.150 nan 0.000 0.505 137 A N 2.487 125.282 122.820 -0.041 0.000 2.258 137 A HA 0.671 4.997 4.320 0.010 0.000 0.316 137 A C 0.091 177.651 177.584 -0.039 0.000 1.279 137 A CA -0.043 51.966 52.037 -0.047 0.000 0.876 137 A CB 0.196 19.178 19.000 -0.030 0.000 1.170 137 A HN 2.126 nan 8.150 nan 0.000 0.520 138 V N -0.667 119.173 119.914 -0.123 0.000 3.156 138 V HA 0.838 4.964 4.120 0.010 0.000 0.310 138 V C -1.229 174.720 176.094 -0.243 0.000 1.234 138 V CA -0.849 61.294 62.300 -0.262 0.000 1.065 138 V CB 2.159 33.608 31.823 -0.623 0.000 1.088 138 V HN 0.656 nan 8.190 nan 0.000 0.451 139 D N -0.271 119.946 120.400 -0.306 0.000 2.375 139 D HA 0.434 5.080 4.640 0.010 0.000 0.259 139 D C 0.622 176.819 176.300 -0.172 0.000 1.235 139 D CA -0.220 53.727 54.000 -0.089 0.000 0.924 139 D CB 1.325 42.198 40.800 0.122 0.000 1.143 139 D HN 0.357 nan 8.370 nan 0.000 0.529 140 V N 3.004 122.708 119.914 -0.349 0.000 2.688 140 V HA -0.078 4.048 4.120 0.010 0.000 0.256 140 V C 2.389 178.427 176.094 -0.093 0.000 1.084 140 V CA 2.064 64.113 62.300 -0.417 0.000 1.103 140 V CB -0.408 31.039 31.823 -0.626 0.000 0.688 140 V HN 0.661 nan 8.190 nan 0.000 0.480 141 G N -0.125 108.728 108.800 0.088 0.000 2.559 141 G HA2 -0.176 3.790 3.960 0.010 0.000 0.216 141 G HA3 -0.176 3.790 3.960 0.010 0.000 0.216 141 G C 0.531 175.462 174.900 0.053 0.000 1.126 141 G CA 0.316 45.532 45.100 0.192 0.000 0.778 141 G HN 0.597 nan 8.290 nan 0.000 0.543 142 N N 0.036 118.742 118.700 0.009 0.000 2.399 142 N HA 0.257 5.003 4.740 0.010 0.000 0.284 142 N C -0.210 175.330 175.510 0.049 0.000 1.025 142 N CA -0.713 52.289 53.050 -0.079 0.000 0.885 142 N CB 0.747 38.975 38.487 -0.433 0.000 1.339 142 N HN 0.042 nan 8.380 nan 0.000 0.487 143 N N 2.006 120.746 118.700 0.066 0.000 2.416 143 N HA 0.067 4.813 4.740 0.010 0.000 0.267 143 N C -1.058 174.519 175.510 0.112 0.000 1.294 143 N CA -0.482 52.651 53.050 0.138 0.000 0.891 143 N CB -0.184 38.391 38.487 0.146 0.000 1.238 143 N HN 0.580 nan 8.380 nan 0.000 0.508 144 D N -1.129 119.329 120.400 0.096 0.000 2.371 144 D HA 0.243 4.889 4.640 0.010 0.000 0.242 144 D C 1.578 177.946 176.300 0.114 0.000 1.218 144 D CA -0.087 53.974 54.000 0.101 0.000 0.945 144 D CB 0.313 41.175 40.800 0.103 0.000 1.137 144 D HN 0.032 nan 8.370 nan 0.000 0.464 145 G N -0.040 108.809 108.800 0.082 0.000 2.469 145 G HA2 -0.332 3.634 3.960 0.010 0.000 0.220 145 G HA3 -0.332 3.634 3.960 0.010 0.000 0.220 145 G C 1.217 176.145 174.900 0.047 0.000 1.136 145 G CA 0.907 46.045 45.100 0.063 0.000 0.759 145 G HN 0.671 nan 8.290 nan 0.000 0.562 146 E N -0.425 119.798 120.200 0.039 0.000 2.072 146 E HA -0.071 4.285 4.350 0.010 0.000 0.191 146 E C 2.292 178.800 176.600 -0.153 0.000 0.985 146 E CA 0.844 57.214 56.400 -0.049 0.000 0.801 146 E CB -0.204 29.454 29.700 -0.070 0.000 0.750 146 E HN 0.545 nan 8.360 nan 0.000 0.452 147 H N 0.400 119.396 119.070 -0.124 0.000 2.395 147 H HA 0.073 4.635 4.556 0.010 0.000 0.299 147 H C 2.219 177.323 175.328 -0.374 0.000 1.070 147 H CA 0.836 56.676 56.048 -0.345 0.000 1.356 147 H CB 0.132 29.724 29.762 -0.285 0.000 1.401 147 H HN 0.064 nan 8.280 nan 0.000 0.524 148 R N 0.277 120.808 120.500 0.052 0.000 2.091 148 R HA -0.121 4.225 4.340 0.010 0.000 0.238 148 R C 2.668 179.047 176.300 0.131 0.000 1.136 148 R CA 1.351 57.549 56.100 0.163 0.000 0.959 148 R CB -0.225 30.176 30.300 0.168 0.000 0.856 148 R HN 0.097 nan 8.270 nan 0.000 0.437 149 S N 0.739 116.471 115.700 0.054 0.000 2.355 149 S HA -0.110 4.366 4.470 0.010 0.000 0.222 149 S C 1.871 176.503 174.600 0.053 0.000 1.031 149 S CA 0.920 59.154 58.200 0.058 0.000 0.993 149 S CB -0.135 63.080 63.200 0.024 0.000 0.859 149 S HN 0.188 nan 8.310 nan 0.000 0.453 150 L N 1.521 122.721 121.223 -0.039 0.000 2.027 150 L HA -0.019 4.327 4.340 0.010 0.000 0.206 150 L C 2.058 178.988 176.870 0.100 0.000 1.074 150 L CA 2.147 56.970 54.840 -0.028 0.000 0.745 150 L CB -1.096 40.869 42.059 -0.156 0.000 0.898 150 L HN 0.492 nan 8.230 nan 0.000 0.433 151 H N -1.140 118.006 119.070 0.126 0.000 2.352 151 H HA -0.114 4.448 4.556 0.010 0.000 0.299 151 H C 2.166 177.580 175.328 0.143 0.000 1.097 151 H CA 0.851 56.985 56.048 0.143 0.000 1.311 151 H CB -0.105 29.782 29.762 0.210 0.000 1.377 151 H HN 0.526 nan 8.280 nan 0.000 0.504 152 A N 0.885 123.903 122.820 0.330 0.000 1.908 152 A HA -0.172 4.154 4.320 0.010 0.000 0.218 152 A C 2.660 180.392 177.584 0.248 0.000 1.181 152 A CA 1.693 53.921 52.037 0.318 0.000 0.627 152 A CB -1.262 17.907 19.000 0.281 0.000 0.818 152 A HN 0.528 nan 8.150 nan 0.000 0.445 153 G N -0.157 108.776 108.800 0.222 0.000 2.404 153 G HA2 -0.152 3.814 3.960 0.010 0.000 0.215 153 G HA3 -0.152 3.814 3.960 0.010 0.000 0.215 153 G C 1.538 176.633 174.900 0.325 0.000 1.174 153 G CA 1.048 46.309 45.100 0.267 0.000 0.780 153 G HN 0.474 nan 8.290 nan 0.000 0.537 154 I N 0.565 121.263 120.570 0.215 0.000 2.127 154 I HA -0.188 3.988 4.170 0.010 0.000 0.241 154 I C 2.683 178.911 176.117 0.184 0.000 1.075 154 I CA 1.057 62.457 61.300 0.167 0.000 1.334 154 I CB -0.209 37.874 38.000 0.138 0.000 1.040 154 I HN 0.142 nan 8.210 nan 0.000 0.405 155 I N -0.359 120.308 120.570 0.161 0.000 2.226 155 I HA -0.301 3.875 4.170 0.010 0.000 0.245 155 I C 2.765 179.024 176.117 0.236 0.000 1.100 155 I CA 1.292 62.686 61.300 0.157 0.000 1.374 155 I CB -0.371 37.629 38.000 -0.001 0.000 1.057 155 I HN 0.204 nan 8.210 nan 0.000 0.413 156 S N 0.099 115.940 115.700 0.236 0.000 2.359 156 S HA -0.266 4.210 4.470 0.010 0.000 0.224 156 S C 2.028 176.702 174.600 0.122 0.000 1.035 156 S CA 1.790 60.102 58.200 0.186 0.000 1.018 156 S CB -0.332 62.930 63.200 0.104 0.000 0.876 156 S HN 0.474 nan 8.310 nan 0.000 0.448 157 H N 0.810 119.948 119.070 0.113 0.000 2.353 157 H HA 0.149 4.711 4.556 0.010 0.000 0.300 157 H C 2.394 177.766 175.328 0.074 0.000 1.090 157 H CA 1.548 57.645 56.048 0.082 0.000 1.327 157 H CB -0.525 29.277 29.762 0.067 0.000 1.383 157 H HN 0.481 nan 8.280 nan 0.000 0.508 158 A N 0.298 123.246 122.820 0.213 0.000 1.877 158 A HA -0.234 4.092 4.320 0.010 0.000 0.216 158 A C 2.125 179.814 177.584 0.175 0.000 1.186 158 A CA 1.637 53.754 52.037 0.133 0.000 0.620 158 A CB -0.982 18.082 19.000 0.106 0.000 0.822 158 A HN 0.523 nan 8.150 nan 0.000 0.443 159 Y N 1.006 121.352 120.300 0.075 0.000 2.181 159 Y HA -0.185 4.371 4.550 0.010 0.000 0.288 159 Y C 2.014 177.941 175.900 0.045 0.000 1.146 159 Y CA 1.695 59.836 58.100 0.068 0.000 1.164 159 Y CB -0.581 37.931 38.460 0.086 0.000 0.982 159 Y HN 0.394 nan 8.280 nan 0.000 0.515 160 D N 0.012 120.391 120.400 -0.035 0.000 2.144 160 D HA -0.170 4.476 4.640 0.010 0.000 0.199 160 D C 2.318 178.595 176.300 -0.039 0.000 0.984 160 D CA 1.435 55.354 54.000 -0.135 0.000 0.834 160 D CB -0.273 40.475 40.800 -0.086 0.000 0.955 160 D HN 0.472 nan 8.370 nan 0.000 0.465 161 I N 0.626 121.212 120.570 0.026 0.000 2.179 161 I HA -0.279 3.897 4.170 0.010 0.000 0.242 161 I C 2.511 178.637 176.117 0.015 0.000 1.088 161 I CA 1.114 62.432 61.300 0.030 0.000 1.357 161 I CB -0.316 37.633 38.000 -0.086 0.000 1.051 161 I HN -0.036 nan 8.210 nan 0.000 0.409 162 A N 0.985 123.817 122.820 0.020 0.000 1.917 162 A HA -0.183 4.143 4.320 0.010 0.000 0.219 162 A C 2.417 180.027 177.584 0.043 0.000 1.182 162 A CA 2.133 54.200 52.037 0.050 0.000 0.633 162 A CB -1.475 17.602 19.000 0.129 0.000 0.819 162 A HN 0.492 nan 8.150 nan 0.000 0.448 163 G N 0.483 109.271 108.800 -0.021 0.000 2.414 163 G HA2 -0.093 3.873 3.960 0.010 0.000 0.215 163 G HA3 -0.093 3.873 3.960 0.010 0.000 0.215 163 G C 1.464 176.365 174.900 0.001 0.000 1.188 163 G CA 1.277 46.343 45.100 -0.055 0.000 0.783 163 G HN 0.904 nan 8.290 nan 0.000 0.537 164 L N -0.788 120.450 121.223 0.026 0.000 2.217 164 L HA 0.440 4.786 4.340 0.010 0.000 0.211 164 L C 2.399 179.337 176.870 0.114 0.000 1.107 164 L CA 1.863 56.745 54.840 0.069 0.000 0.783 164 L CB -0.421 41.696 42.059 0.096 0.000 0.919 164 L HN 0.116 nan 8.230 nan 0.000 0.442 165 A N -0.870 122.035 122.820 0.141 0.000 2.308 165 A HA 0.188 4.514 4.320 0.010 0.000 0.217 165 A C 1.016 178.672 177.584 0.119 0.000 1.216 165 A CA -0.231 51.913 52.037 0.179 0.000 0.864 165 A CB -0.447 18.706 19.000 0.254 0.000 0.902 165 A HN 0.420 nan 8.150 nan 0.000 0.499 166 K N -0.958 119.492 120.400 0.084 0.000 3.278 166 K HA -0.210 4.116 4.320 0.010 0.000 0.270 166 K C 0.238 176.883 176.600 0.074 0.000 0.955 166 K CA 0.345 56.673 56.287 0.069 0.000 0.723 166 K CB -1.791 30.746 32.500 0.061 0.000 1.382 166 K HN 0.745 nan 8.250 nan 0.000 0.461 167 A N 0.293 123.158 122.820 0.074 0.000 2.347 167 A HA 0.757 5.083 4.320 0.010 0.000 0.301 167 A C 0.279 177.908 177.584 0.075 0.000 1.163 167 A CA -0.161 51.920 52.037 0.073 0.000 0.860 167 A CB 1.029 20.061 19.000 0.052 0.000 1.367 167 A HN 0.288 nan 8.150 nan 0.000 0.461 168 T N -1.464 113.145 114.554 0.092 0.000 2.925 168 T HA 0.599 4.955 4.350 0.010 0.000 0.285 168 T C -0.645 174.051 174.700 -0.006 0.000 1.021 168 T CA -0.523 61.605 62.100 0.047 0.000 1.042 168 T CB 1.096 70.014 68.868 0.083 0.000 1.037 168 T HN 0.895 nan 8.240 nan 0.000 0.481 169 L N 2.439 123.559 121.223 -0.172 0.000 2.317 169 L HA 0.581 4.927 4.340 0.010 0.000 0.281 169 L C -0.785 175.804 176.870 -0.469 0.000 1.024 169 L CA -0.271 54.490 54.840 -0.133 0.000 0.810 169 L CB 0.826 42.908 42.059 0.038 0.000 1.240 169 L HN 0.799 nan 8.230 nan 0.000 0.427 170 H N 3.592 122.630 119.070 -0.052 0.000 2.895 170 H HA 0.702 5.264 4.556 0.010 0.000 0.373 170 H C -1.376 173.857 175.328 -0.159 0.000 1.174 170 H CA -0.807 55.199 56.048 -0.070 0.000 1.144 170 H CB 2.269 32.035 29.762 0.007 0.000 1.793 170 H HN 0.413 nan 8.280 nan 0.000 0.551 171 V N 2.805 122.682 119.914 -0.062 0.000 2.709 171 V HA 0.252 4.378 4.120 0.010 0.000 0.308 171 V C -0.550 175.531 176.094 -0.021 0.000 1.062 171 V CA -0.726 61.469 62.300 -0.175 0.000 0.901 171 V CB 2.469 33.990 31.823 -0.503 0.000 1.003 171 V HN 0.525 nan 8.190 nan 0.000 0.425 172 I N 3.438 123.967 120.570 -0.068 0.000 2.433 172 I HA 0.738 4.914 4.170 0.010 0.000 0.292 172 I C -0.225 175.850 176.117 -0.070 0.000 1.001 172 I CA 0.250 61.524 61.300 -0.043 0.000 1.119 172 I CB 1.976 39.919 38.000 -0.095 0.000 1.289 172 I HN 0.622 nan 8.210 nan 0.000 0.438 173 S N 6.306 121.983 115.700 -0.038 0.000 2.605 173 S HA 0.908 5.384 4.470 0.010 0.000 0.308 173 S C -0.786 173.855 174.600 0.067 0.000 1.113 173 S CA -0.319 57.852 58.200 -0.049 0.000 1.049 173 S CB 0.805 63.920 63.200 -0.141 0.000 1.001 173 S HN 0.938 nan 8.310 nan 0.000 0.480 174 A N 4.337 127.187 122.820 0.051 0.000 2.330 174 A HA 0.796 5.122 4.320 0.010 0.000 0.327 174 A C -0.696 176.942 177.584 0.090 0.000 1.155 174 A CA -0.662 51.400 52.037 0.041 0.000 0.803 174 A CB 0.672 19.657 19.000 -0.024 0.000 1.208 174 A HN 1.016 nan 8.150 nan 0.000 0.477 175 H N 0.981 120.014 119.070 -0.061 0.000 2.877 175 H HA 0.557 5.119 4.556 0.010 0.000 0.347 175 H C -3.293 171.954 175.328 -0.135 0.000 1.042 175 H CA -2.150 53.825 56.048 -0.122 0.000 1.276 175 H CB 0.860 30.474 29.762 -0.246 0.000 1.681 175 H HN 0.331 nan 8.280 nan 0.000 0.521 187 F N 2.369 122.319 119.950 0.000 0.000 2.186 187 F HA 0.072 4.605 4.527 0.010 0.000 0.299 187 F C 2.054 177.856 175.800 0.004 0.000 1.090 187 F CA 1.769 59.770 58.000 0.002 0.000 1.307 187 F CB -0.029 38.972 39.000 0.002 0.000 1.019 187 F HN 0.224 nan 8.300 nan 0.000 0.489 188 Q N 0.244 120.053 119.800 0.015 0.000 2.061 188 Q HA -0.226 4.120 4.340 0.010 0.000 0.204 188 Q C 2.200 178.095 176.000 -0.175 0.000 0.984 188 Q CA 1.999 57.736 55.803 -0.112 0.000 0.846 188 Q CB -0.574 28.200 28.738 0.060 0.000 0.902 188 Q HN 0.492 nan 8.270 nan 0.000 0.421 189 L N 0.374 121.543 121.223 -0.090 0.000 2.027 189 L HA -0.137 4.208 4.340 0.010 0.000 0.206 189 L C 2.236 179.039 176.870 -0.111 0.000 1.074 189 L CA 1.704 56.499 54.840 -0.076 0.000 0.745 189 L CB -0.560 41.480 42.059 -0.033 0.000 0.898 189 L HN 0.025 nan 8.230 nan 0.000 0.433 190 S N -0.636 114.985 115.700 -0.132 0.000 2.370 190 S HA -0.272 4.204 4.470 0.010 0.000 0.226 190 S C 1.891 176.376 174.600 -0.192 0.000 1.033 190 S CA 1.547 59.666 58.200 -0.135 0.000 1.011 190 S CB -0.368 62.768 63.200 -0.108 0.000 0.852 190 S HN 0.596 nan 8.310 nan 0.000 0.457 191 E N 0.358 120.349 120.200 -0.348 0.000 2.110 191 E HA -0.160 4.196 4.350 0.010 0.000 0.193 191 E C 1.685 178.180 176.600 -0.175 0.000 0.988 191 E CA 1.495 57.687 56.400 -0.348 0.000 0.804 191 E CB -0.103 29.245 29.700 -0.587 0.000 0.745 191 E HN 0.448 nan 8.360 nan 0.000 0.458 192 T N 1.448 115.917 114.554 -0.141 0.000 2.812 192 T HA -0.064 4.292 4.350 0.010 0.000 0.264 192 T C 1.866 176.538 174.700 -0.046 0.000 1.042 192 T CA 0.848 62.903 62.100 -0.076 0.000 1.140 192 T CB -0.008 68.825 68.868 -0.059 0.000 0.870 192 T HN 0.150 nan 8.240 nan 0.000 0.445 193 I N 1.636 122.177 120.570 -0.048 0.000 2.226 193 I HA -0.075 4.101 4.170 0.010 0.000 0.245 193 I C 2.450 178.570 176.117 0.006 0.000 1.100 193 I CA 1.316 62.603 61.300 -0.022 0.000 1.374 193 I CB -1.080 36.901 38.000 -0.032 0.000 1.057 193 I HN 0.203 nan 8.210 nan 0.000 0.413 194 E N 0.949 121.143 120.200 -0.011 0.000 2.107 194 E HA -0.056 4.300 4.350 0.010 0.000 0.191 194 E C 2.360 179.003 176.600 0.072 0.000 0.982 194 E CA 1.220 57.644 56.400 0.040 0.000 0.809 194 E CB -0.304 29.401 29.700 0.009 0.000 0.756 194 E HN 0.421 nan 8.360 nan 0.000 0.459 195 A N 1.748 124.578 122.820 0.015 0.000 1.908 195 A HA -0.224 4.101 4.320 0.010 0.000 0.218 195 A C 2.156 179.747 177.584 0.012 0.000 1.181 195 A CA 1.595 53.636 52.037 0.007 0.000 0.627 195 A CB -0.446 18.545 19.000 -0.015 0.000 0.818 195 A HN 0.142 nan 8.150 nan 0.000 0.445 196 R N -2.294 118.218 120.500 0.021 0.000 2.115 196 R HA -0.097 4.249 4.340 0.010 0.000 0.226 196 R C 2.164 178.483 176.300 0.031 0.000 1.100 196 R CA 1.421 57.532 56.100 0.018 0.000 0.980 196 R CB -0.524 29.787 30.300 0.019 0.000 0.875 196 R HN 0.752 nan 8.270 nan 0.000 0.445 197 Y N 1.950 122.211 120.300 -0.065 0.000 2.224 197 Y HA -0.155 4.401 4.550 0.010 0.000 0.289 197 Y C 2.214 178.057 175.900 -0.095 0.000 1.146 197 Y CA 1.361 59.403 58.100 -0.097 0.000 1.182 197 Y CB 0.078 38.452 38.460 -0.144 0.000 0.983 197 Y HN -0.137 nan 8.280 nan 0.000 0.524 198 R N 0.294 120.709 120.500 -0.141 0.000 2.092 198 R HA -0.154 4.192 4.340 0.010 0.000 0.231 198 R C 2.164 178.362 176.300 -0.169 0.000 1.119 198 R CA 1.615 57.594 56.100 -0.201 0.000 0.970 198 R CB -0.347 29.922 30.300 -0.053 0.000 0.864 198 R HN 0.495 nan 8.270 nan 0.000 0.440 199 E N 0.613 120.753 120.200 -0.100 0.000 2.070 199 E HA -0.226 4.130 4.350 0.010 0.000 0.197 199 E C 2.030 178.580 176.600 -0.082 0.000 1.004 199 E CA 1.497 57.856 56.400 -0.067 0.000 0.805 199 E CB -0.099 29.578 29.700 -0.037 0.000 0.744 199 E HN 0.367 nan 8.360 nan 0.000 0.451 200 A N 0.320 123.068 122.820 -0.121 0.000 1.933 200 A HA -0.198 4.128 4.320 0.010 0.000 0.218 200 A C 2.409 179.920 177.584 -0.123 0.000 1.175 200 A CA 1.298 53.272 52.037 -0.104 0.000 0.628 200 A CB -0.749 18.185 19.000 -0.109 0.000 0.814 200 A HN 0.405 nan 8.150 nan 0.000 0.444 201 C N -0.803 118.324 119.300 -0.289 0.000 2.429 201 C HA -0.050 4.415 4.460 0.010 0.000 0.277 201 C C 2.835 177.824 174.990 -0.001 0.000 1.262 201 C CA 0.892 59.778 59.018 -0.220 0.000 1.733 201 C CB -1.147 26.361 27.740 -0.386 0.000 2.010 201 C HN 0.525 nan 8.230 nan 0.000 0.483 202 R N 0.791 121.268 120.500 -0.038 0.000 2.096 202 R HA -0.090 4.256 4.340 0.010 0.000 0.235 202 R C 2.083 178.403 176.300 0.035 0.000 1.127 202 R CA 1.575 57.679 56.100 0.006 0.000 0.968 202 R CB -1.696 28.592 30.300 -0.020 0.000 0.861 202 R HN 0.519 nan 8.270 nan 0.000 0.440 203 T N 1.253 115.828 114.554 0.035 0.000 2.746 203 T HA -0.123 4.233 4.350 0.010 0.000 0.267 203 T C 1.533 176.284 174.700 0.086 0.000 1.039 203 T CA 1.249 63.372 62.100 0.039 0.000 1.142 203 T CB -0.352 68.537 68.868 0.035 0.000 0.866 203 T HN 0.218 nan 8.240 nan 0.000 0.444 204 F N 1.688 121.651 119.950 0.021 0.000 2.134 204 F HA -0.125 4.408 4.527 0.010 0.000 0.299 204 F C 2.618 178.513 175.800 0.158 0.000 1.097 204 F CA 1.531 59.603 58.000 0.121 0.000 1.264 204 F CB -0.290 38.774 39.000 0.106 0.000 1.001 204 F HN 0.092 nan 8.300 nan 0.000 0.479 205 Q N 0.031 119.979 119.800 0.246 0.000 2.124 205 Q HA -0.166 4.180 4.340 0.010 0.000 0.202 205 Q C 2.205 178.174 176.000 -0.051 0.000 0.977 205 Q CA 1.473 57.369 55.803 0.155 0.000 0.850 205 Q CB -0.268 28.571 28.738 0.168 0.000 0.901 205 Q HN 0.531 nan 8.270 nan 0.000 0.429 206 A N 0.544 123.322 122.820 -0.069 0.000 1.874 206 A HA -0.185 4.141 4.320 0.010 0.000 0.214 206 A C 1.866 179.314 177.584 -0.227 0.000 1.189 206 A CA 1.311 53.274 52.037 -0.124 0.000 0.615 206 A CB -0.623 18.326 19.000 -0.084 0.000 0.830 206 A HN 0.567 nan 8.150 nan 0.000 0.443 207 E N -1.387 118.651 120.200 -0.270 0.000 2.070 207 E HA -0.237 4.118 4.350 0.010 0.000 0.197 207 E C 1.172 177.367 176.600 -0.674 0.000 1.004 207 E CA 1.684 57.815 56.400 -0.449 0.000 0.805 207 E CB -0.221 29.181 29.700 -0.497 0.000 0.744 207 E HN 0.726 nan 8.360 nan 0.000 0.451 208 Y N -0.866 119.056 120.300 -0.630 0.000 2.458 208 Y HA 0.288 4.844 4.550 0.010 0.000 0.256 208 Y C 1.050 176.295 175.900 -1.091 0.000 1.159 208 Y CA 0.394 57.934 58.100 -0.933 0.000 1.261 208 Y CB 1.178 38.863 38.460 -1.293 0.000 1.119 208 Y HN 0.193 nan 8.280 nan 0.000 0.524 209 G N 0.713 109.174 108.800 -0.565 0.000 2.338 209 G HA2 -0.309 3.657 3.960 0.010 0.000 0.296 209 G HA3 -0.309 3.657 3.960 0.010 0.000 0.296 209 G C -0.528 174.139 174.900 -0.388 0.000 1.040 209 G CA -0.180 44.675 45.100 -0.407 0.000 1.004 209 G HN 0.143 nan 8.290 nan 0.000 0.509 210 F N 1.268 121.170 119.950 -0.080 0.000 2.408 210 F HA 0.607 5.140 4.527 0.010 0.000 0.344 210 F C 1.185 176.960 175.800 -0.042 0.000 1.112 210 F CA -1.041 56.924 58.000 -0.058 0.000 1.096 210 F CB 1.571 40.566 39.000 -0.009 0.000 1.129 210 F HN 0.341 nan 8.300 nan 0.000 0.486 211 S N 1.065 116.860 115.700 0.159 0.000 2.600 211 S HA 0.095 4.571 4.470 0.010 0.000 0.265 211 S C 0.778 175.407 174.600 0.049 0.000 1.325 211 S CA -0.685 57.556 58.200 0.067 0.000 1.002 211 S CB 0.804 64.023 63.200 0.031 0.000 0.921 211 S HN 0.566 nan 8.310 nan 0.000 0.554 212 D N 1.231 121.640 120.400 0.016 0.000 2.158 212 D HA -0.098 4.548 4.640 0.010 0.000 0.197 212 D C 1.707 177.967 176.300 -0.067 0.000 0.995 212 D CA 1.654 55.646 54.000 -0.014 0.000 0.846 212 D CB -0.331 40.460 40.800 -0.015 0.000 0.941 212 D HN 0.741 nan 8.370 nan 0.000 0.456 213 E N 0.233 120.399 120.200 -0.055 0.000 2.208 213 E HA -0.068 4.288 4.350 0.010 0.000 0.193 213 E C 2.014 178.543 176.600 -0.119 0.000 0.988 213 E CA 0.545 56.894 56.400 -0.085 0.000 0.828 213 E CB -0.097 29.589 29.700 -0.023 0.000 0.763 213 E HN 0.371 nan 8.360 nan 0.000 0.478 214 Q N -0.556 119.200 119.800 -0.074 0.000 2.187 214 Q HA 0.019 4.365 4.340 0.010 0.000 0.199 214 Q C -0.057 175.864 176.000 -0.130 0.000 0.957 214 Q CA 0.283 56.038 55.803 -0.080 0.000 0.857 214 Q CB 0.265 28.959 28.738 -0.073 0.000 0.929 214 Q HN 0.134 nan 8.270 nan 0.000 0.453 215 L N 1.685 122.816 121.223 -0.153 0.000 2.264 215 L HA 0.191 4.537 4.340 0.010 0.000 0.287 215 L C -1.079 175.703 176.870 -0.146 0.000 1.039 215 L CA -0.256 54.513 54.840 -0.119 0.000 0.829 215 L CB 0.682 42.738 42.059 -0.005 0.000 1.211 215 L HN 0.062 nan 8.230 nan 0.000 0.427 216 H N 6.545 125.589 119.070 -0.043 0.000 2.705 216 H HA 0.314 4.876 4.556 0.010 0.000 0.291 216 H C -0.720 174.605 175.328 -0.004 0.000 1.085 216 H CA -0.417 55.622 56.048 -0.016 0.000 1.357 216 H CB 1.075 30.823 29.762 -0.023 0.000 1.419 216 H HN 0.438 nan 8.280 nan 0.000 0.462 217 I N 4.571 125.207 120.570 0.110 0.000 2.330 217 I HA 0.073 4.249 4.170 0.010 0.000 0.286 217 I C 0.111 176.349 176.117 0.202 0.000 1.025 217 I CA -0.182 61.210 61.300 0.153 0.000 1.197 217 I CB 0.908 38.985 38.000 0.128 0.000 1.358 217 I HN 0.406 nan 8.210 nan 0.000 0.467 218 E N 5.096 125.403 120.200 0.178 0.000 2.256 218 E HA 0.410 4.766 4.350 0.010 0.000 0.267 218 E C -0.909 175.579 176.600 -0.187 0.000 0.892 218 E CA -0.811 55.617 56.400 0.047 0.000 0.775 218 E CB 2.639 32.345 29.700 0.010 0.000 1.207 218 E HN 0.465 nan 8.360 nan 0.000 0.420 219 E N 0.498 120.520 120.200 -0.298 0.000 2.231 219 E HA 0.567 4.923 4.350 0.010 0.000 0.277 219 E C -0.192 176.230 176.600 -0.295 0.000 0.999 219 E CA -0.316 55.742 56.400 -0.570 0.000 0.827 219 E CB 1.023 30.482 29.700 -0.402 0.000 1.101 219 E HN 0.685 nan 8.360 nan 0.000 0.393 220 G N 3.322 111.951 108.800 -0.285 0.000 2.354 220 G HA2 -0.051 3.914 3.960 0.010 0.000 0.582 220 G HA3 -0.051 3.914 3.960 0.010 0.000 0.582 220 G C -2.945 171.879 174.900 -0.127 0.000 1.316 220 G CA -1.121 43.883 45.100 -0.159 0.000 0.995 220 G HN 0.477 nan 8.290 nan 0.000 0.573 221 P HA 0.421 nan 4.420 nan 0.000 0.266 221 P C 0.945 178.213 177.300 -0.053 0.000 1.215 221 P CA 0.699 63.762 63.100 -0.061 0.000 0.763 221 P CB 1.124 32.796 31.700 -0.048 0.000 0.806 222 A N 4.484 127.280 122.820 -0.041 0.000 1.978 222 A HA -0.219 4.107 4.320 0.010 0.000 0.220 222 A C 1.716 179.285 177.584 -0.025 0.000 1.170 222 A CA 1.931 53.951 52.037 -0.029 0.000 0.636 222 A CB -1.011 17.983 19.000 -0.009 0.000 0.810 222 A HN 0.600 nan 8.150 nan 0.000 0.448 223 D N 0.079 120.465 120.400 -0.023 0.000 2.312 223 D HA -0.106 4.540 4.640 0.010 0.000 0.211 223 D C 1.578 177.864 176.300 -0.023 0.000 0.964 223 D CA 1.653 55.642 54.000 -0.018 0.000 0.877 223 D CB -0.701 40.089 40.800 -0.016 0.000 0.924 223 D HN 0.604 nan 8.370 nan 0.000 0.515 224 V N -2.340 117.556 119.914 -0.031 0.000 3.212 224 V HA 0.182 4.308 4.120 0.010 0.000 0.244 224 V C 2.453 178.522 176.094 -0.042 0.000 1.151 224 V CA -0.063 62.217 62.300 -0.034 0.000 1.119 224 V CB -0.587 31.216 31.823 -0.033 0.000 0.838 224 V HN 0.080 nan 8.190 nan 0.000 0.470 225 L N -0.031 121.164 121.223 -0.047 0.000 2.083 225 L HA -0.055 4.291 4.340 0.010 0.000 0.209 225 L C 2.663 179.495 176.870 -0.063 0.000 1.083 225 L CA 2.020 56.827 54.840 -0.054 0.000 0.752 225 L CB -0.469 41.556 42.059 -0.056 0.000 0.899 225 L HN 0.289 nan 8.230 nan 0.000 0.433 226 I N -0.099 120.438 120.570 -0.055 0.000 2.202 226 I HA -0.176 4.000 4.170 0.010 0.000 0.242 226 I C -0.324 175.750 176.117 -0.072 0.000 1.091 226 I CA 1.328 62.590 61.300 -0.064 0.000 1.368 226 I CB -1.253 36.720 38.000 -0.045 0.000 1.058 226 I HN 0.188 nan 8.210 nan 0.000 0.410 227 P HA -0.100 nan 4.420 nan 0.000 0.217 227 P C 1.435 178.695 177.300 -0.066 0.000 1.151 227 P CA 1.332 64.398 63.100 -0.056 0.000 0.828 227 P CB -0.081 31.596 31.700 -0.038 0.000 0.788 228 R N -0.879 119.582 120.500 -0.065 0.000 2.083 228 R HA -0.088 4.258 4.340 0.010 0.000 0.237 228 R C 2.128 178.369 176.300 -0.099 0.000 1.137 228 R CA 2.025 58.084 56.100 -0.068 0.000 0.951 228 R CB -1.298 28.968 30.300 -0.058 0.000 0.851 228 R HN 0.204 nan 8.270 nan 0.000 0.434 229 T N 0.576 115.050 114.554 -0.134 0.000 2.812 229 T HA -0.058 4.298 4.350 0.010 0.000 0.264 229 T C 1.906 176.479 174.700 -0.211 0.000 1.042 229 T CA 1.180 63.147 62.100 -0.221 0.000 1.140 229 T CB -0.181 68.506 68.868 -0.301 0.000 0.870 229 T HN 0.368 nan 8.240 nan 0.000 0.445 230 A N 1.350 124.075 122.820 -0.157 0.000 1.908 230 A HA -0.195 4.131 4.320 0.010 0.000 0.218 230 A C 2.275 179.790 177.584 -0.115 0.000 1.181 230 A CA 2.039 53.995 52.037 -0.135 0.000 0.627 230 A CB -0.764 18.175 19.000 -0.101 0.000 0.818 230 A HN 0.441 nan 8.150 nan 0.000 0.445 231 Q N -0.296 119.449 119.800 -0.092 0.000 2.084 231 Q HA -0.177 4.169 4.340 0.010 0.000 0.202 231 Q C 2.042 177.996 176.000 -0.076 0.000 0.978 231 Q CA 2.245 58.005 55.803 -0.071 0.000 0.844 231 Q CB -0.218 28.488 28.738 -0.053 0.000 0.898 231 Q HN 0.470 nan 8.270 nan 0.000 0.426 232 K N -0.150 120.196 120.400 -0.090 0.000 2.097 232 K HA -0.028 4.298 4.320 0.010 0.000 0.206 232 K C 1.592 178.133 176.600 -0.099 0.000 1.049 232 K CA 1.263 57.501 56.287 -0.081 0.000 0.933 232 K CB -0.252 32.201 32.500 -0.078 0.000 0.717 232 K HN 0.353 nan 8.250 nan 0.000 0.442 233 L N 0.068 121.200 121.223 -0.152 0.000 2.554 233 L HA 0.022 4.368 4.340 0.010 0.000 0.226 233 L C 0.208 176.990 176.870 -0.146 0.000 1.137 233 L CA 0.326 55.050 54.840 -0.194 0.000 0.863 233 L CB -0.358 41.510 42.059 -0.319 0.000 0.985 233 L HN 0.277 nan 8.230 nan 0.000 0.451 234 D N 1.103 121.440 120.400 -0.105 0.000 2.686 234 D HA -0.188 4.458 4.640 0.010 0.000 0.235 234 D C 0.490 176.741 176.300 -0.082 0.000 1.160 234 D CA 0.649 54.605 54.000 -0.073 0.000 0.645 234 D CB -0.412 40.359 40.800 -0.049 0.000 1.039 234 D HN 0.348 nan 8.370 nan 0.000 0.423 235 A N -0.274 122.480 122.820 -0.110 0.000 2.540 235 A HA 0.271 4.597 4.320 0.010 0.000 0.239 235 A C 1.537 179.071 177.584 -0.083 0.000 1.061 235 A CA 0.509 52.479 52.037 -0.112 0.000 0.758 235 A CB 1.056 19.980 19.000 -0.126 0.000 0.991 235 A HN 0.589 nan 8.150 nan 0.000 0.502 236 V N 2.971 122.828 119.914 -0.095 0.000 3.125 236 V HA 0.155 4.281 4.120 0.010 0.000 0.249 236 V C 0.296 176.298 176.094 -0.154 0.000 1.113 236 V CA 1.289 63.545 62.300 -0.074 0.000 1.106 236 V CB 0.147 31.959 31.823 -0.018 0.000 0.768 236 V HN 0.613 nan 8.190 nan 0.000 0.468 237 V N -0.020 119.731 119.914 -0.270 0.000 2.760 237 V HA 0.521 4.647 4.120 0.010 0.000 0.309 237 V C -0.482 175.497 176.094 -0.191 0.000 1.077 237 V CA -0.424 61.697 62.300 -0.297 0.000 0.910 237 V CB 1.954 33.398 31.823 -0.631 0.000 1.008 237 V HN 0.245 nan 8.190 nan 0.000 0.424 238 T N 3.319 117.795 114.554 -0.129 0.000 2.824 238 T HA 0.605 4.961 4.350 0.010 0.000 0.282 238 T C -0.569 174.084 174.700 -0.078 0.000 0.993 238 T CA -0.425 61.618 62.100 -0.096 0.000 0.967 238 T CB 1.738 70.558 68.868 -0.079 0.000 0.960 238 T HN 0.377 nan 8.240 nan 0.000 0.441 239 V N 5.585 125.462 119.914 -0.060 0.000 2.398 239 V HA 0.650 4.775 4.120 0.010 0.000 0.286 239 V C 0.107 176.188 176.094 -0.022 0.000 1.026 239 V CA -0.769 61.507 62.300 -0.039 0.000 0.868 239 V CB 0.750 32.566 31.823 -0.012 0.000 0.982 239 V HN 0.839 nan 8.190 nan 0.000 0.443 240 I N 1.599 122.156 120.570 -0.022 0.000 2.969 240 I HA 1.029 5.205 4.170 0.010 0.000 0.307 240 I C 0.051 176.169 176.117 0.002 0.000 1.149 240 I CA -0.779 60.520 61.300 -0.001 0.000 1.008 240 I CB 2.591 40.589 38.000 -0.003 0.000 1.232 240 I HN 0.617 nan 8.210 nan 0.000 0.435 241 G N 1.485 110.301 108.800 0.027 0.000 2.420 241 G HA2 0.585 4.551 3.960 0.010 0.000 0.331 241 G HA3 0.585 4.551 3.960 0.010 0.000 0.331 241 G C -0.254 174.654 174.900 0.014 0.000 1.168 241 G CA -0.445 44.664 45.100 0.015 0.000 0.936 241 G HN 0.899 nan 8.290 nan 0.000 0.479 242 T N -1.513 113.040 114.554 -0.001 0.000 2.726 242 T HA 0.421 4.777 4.350 0.010 0.000 0.294 242 T C 0.924 175.612 174.700 -0.020 0.000 1.013 242 T CA -0.134 61.966 62.100 -0.000 0.000 0.996 242 T CB 0.849 69.715 68.868 -0.003 0.000 1.016 242 T HN 1.160 nan 8.240 nan 0.000 0.529 243 V N -0.134 119.768 119.914 -0.020 0.000 2.763 243 V HA 0.429 4.555 4.120 0.010 0.000 0.306 243 V C 1.772 177.822 176.094 -0.074 0.000 1.059 243 V CA -0.138 62.144 62.300 -0.029 0.000 1.138 243 V CB -1.048 30.765 31.823 -0.016 0.000 0.940 243 V HN 1.162 nan 8.190 nan 0.000 0.489 244 A N 3.899 126.636 122.820 -0.137 0.000 1.933 244 A HA 0.013 4.339 4.320 0.010 0.000 0.218 244 A C 1.254 178.782 177.584 -0.092 0.000 1.175 244 A CA 1.109 53.023 52.037 -0.205 0.000 0.628 244 A CB -0.217 18.520 19.000 -0.437 0.000 0.814 244 A HN 0.836 nan 8.150 nan 0.000 0.444 245 R N 0.240 120.711 120.500 -0.048 0.000 2.561 245 R HA 0.367 4.713 4.340 0.010 0.000 0.297 245 R C -0.453 175.831 176.300 -0.027 0.000 0.969 245 R CA 0.055 56.139 56.100 -0.026 0.000 0.879 245 R CB 0.929 31.225 30.300 -0.006 0.000 1.178 245 R HN 0.393 nan 8.270 nan 0.000 0.445 246 T N -0.725 113.809 114.554 -0.033 0.000 2.903 246 T HA 0.276 4.632 4.350 0.010 0.000 0.314 246 T C 0.882 175.561 174.700 -0.035 0.000 1.078 246 T CA -0.255 61.821 62.100 -0.040 0.000 1.114 246 T CB 1.107 69.947 68.868 -0.048 0.000 0.987 246 T HN 0.591 nan 8.240 nan 0.000 0.548 247 G N 1.463 110.239 108.800 -0.040 0.000 2.543 247 G HA2 0.531 4.497 3.960 0.010 0.000 0.290 247 G HA3 0.531 4.497 3.960 0.010 0.000 0.290 247 G C -0.047 174.831 174.900 -0.036 0.000 1.310 247 G CA -1.357 43.721 45.100 -0.037 0.000 1.025 247 G HN 0.921 nan 8.290 nan 0.000 0.502 248 L N -0.054 121.149 121.223 -0.033 0.000 2.483 248 L HA 0.118 4.464 4.340 0.010 0.000 0.276 248 L C 1.546 178.398 176.870 -0.029 0.000 1.213 248 L CA 0.648 55.471 54.840 -0.028 0.000 0.843 248 L CB 0.921 42.965 42.059 -0.025 0.000 1.107 248 L HN 0.722 nan 8.230 nan 0.000 0.487 249 S N 1.877 117.564 115.700 -0.021 0.000 3.641 249 S HA -0.187 4.289 4.470 0.010 0.000 0.346 249 S C 0.932 175.524 174.600 -0.013 0.000 1.074 249 S CA 0.946 59.138 58.200 -0.013 0.000 1.026 249 S CB -1.297 61.894 63.200 -0.015 0.000 0.908 249 S HN 1.502 nan 8.310 nan 0.000 0.479 250 G N -0.499 108.290 108.800 -0.019 0.000 2.160 250 G HA2 -0.047 3.919 3.960 0.010 0.000 0.251 250 G HA3 -0.047 3.919 3.960 0.010 0.000 0.251 250 G C 0.193 175.056 174.900 -0.063 0.000 1.008 250 G CA 0.517 45.604 45.100 -0.022 0.000 0.724 250 G HN 2.054 nan 8.290 nan 0.000 0.514 251 A N 0.282 123.062 122.820 -0.067 0.000 2.915 251 A HA 0.612 4.938 4.320 0.010 0.000 0.292 251 A C 1.509 179.039 177.584 -0.089 0.000 1.632 251 A CA 0.592 52.573 52.037 -0.092 0.000 1.337 251 A CB -0.403 18.546 19.000 -0.085 0.000 1.111 251 A HN 1.555 nan 8.150 nan 0.000 0.569 252 L N 0.293 121.453 121.223 -0.106 0.000 2.567 252 L HA 0.238 4.584 4.340 0.010 0.000 0.225 252 L C 1.280 178.108 176.870 -0.069 0.000 1.119 252 L CA 0.788 55.577 54.840 -0.084 0.000 0.871 252 L CB -0.398 41.605 42.059 -0.092 0.000 1.036 252 L HN 0.399 nan 8.230 nan 0.000 0.459 253 I N 1.281 121.804 120.570 -0.078 0.000 2.339 253 I HA 0.278 4.454 4.170 0.010 0.000 0.245 253 I C 1.336 177.433 176.117 -0.033 0.000 1.096 253 I CA 1.286 62.567 61.300 -0.032 0.000 1.408 253 I CB -1.534 36.456 38.000 -0.016 0.000 1.092 253 I HN 0.454 nan 8.210 nan 0.000 0.423 254 G N 1.514 110.273 108.800 -0.067 0.000 2.692 254 G HA2 -0.257 3.709 3.960 0.010 0.000 0.686 254 G HA3 -0.257 3.709 3.960 0.010 0.000 0.686 254 G C 0.316 175.179 174.900 -0.060 0.000 1.243 254 G CA 0.138 45.206 45.100 -0.053 0.000 0.782 254 G HN 0.285 nan 8.290 nan 0.000 0.625 255 N N -0.530 118.136 118.700 -0.056 0.000 2.104 255 N HA -0.121 4.625 4.740 0.010 0.000 0.190 255 N C 2.394 177.885 175.510 -0.032 0.000 1.024 255 N CA 2.976 55.990 53.050 -0.059 0.000 0.853 255 N CB -0.047 38.410 38.487 -0.050 0.000 1.008 255 N HN 0.656 nan 8.380 nan 0.000 0.424 256 T N -0.394 114.154 114.554 -0.011 0.000 2.674 256 T HA -0.081 4.275 4.350 0.010 0.000 0.265 256 T C 1.854 176.568 174.700 0.023 0.000 1.039 256 T CA 1.452 63.554 62.100 0.005 0.000 1.150 256 T CB -0.675 68.201 68.868 0.014 0.000 0.864 256 T HN 0.448 nan 8.240 nan 0.000 0.427 257 A N 1.385 124.227 122.820 0.037 0.000 1.933 257 A HA -0.116 4.210 4.320 0.010 0.000 0.218 257 A C 2.190 179.875 177.584 0.167 0.000 1.175 257 A CA 1.541 53.629 52.037 0.084 0.000 0.628 257 A CB -0.510 18.542 19.000 0.086 0.000 0.814 257 A HN 0.577 nan 8.150 nan 0.000 0.444 258 E N -0.342 119.910 120.200 0.086 0.000 2.031 258 E HA -0.146 4.210 4.350 0.010 0.000 0.193 258 E C 2.033 178.706 176.600 0.121 0.000 0.994 258 E CA 1.482 57.899 56.400 0.030 0.000 0.800 258 E CB -0.311 29.233 29.700 -0.259 0.000 0.752 258 E HN 0.404 nan 8.360 nan 0.000 0.447 259 V N 1.010 120.948 119.914 0.041 0.000 2.295 259 V HA -0.235 3.891 4.120 0.010 0.000 0.246 259 V C 2.401 178.531 176.094 0.061 0.000 1.049 259 V CA 1.374 63.698 62.300 0.039 0.000 1.024 259 V CB -0.447 31.379 31.823 0.004 0.000 0.648 259 V HN 0.127 nan 8.190 nan 0.000 0.447 260 V N -0.256 119.690 119.914 0.053 0.000 2.287 260 V HA -0.288 3.838 4.120 0.010 0.000 0.248 260 V C 2.343 178.457 176.094 0.033 0.000 1.053 260 V CA 2.130 64.449 62.300 0.030 0.000 1.027 260 V CB -0.584 31.249 31.823 0.017 0.000 0.646 260 V HN 0.442 nan 8.190 nan 0.000 0.447 261 L N -0.277 120.997 121.223 0.086 0.000 2.191 261 L HA -0.176 4.170 4.340 0.010 0.000 0.212 261 L C 1.880 178.740 176.870 -0.015 0.000 1.103 261 L CA 1.344 56.188 54.840 0.007 0.000 0.769 261 L CB -0.414 41.632 42.059 -0.022 0.000 0.908 261 L HN 0.338 nan 8.230 nan 0.000 0.438 262 D N -1.882 118.589 120.400 0.118 0.000 2.339 262 D HA -0.009 4.637 4.640 0.010 0.000 0.217 262 D C 1.636 177.953 176.300 0.028 0.000 1.050 262 D CA 0.590 54.648 54.000 0.096 0.000 0.856 262 D CB 0.525 41.442 40.800 0.195 0.000 0.922 262 D HN 0.218 nan 8.370 nan 0.000 0.518 263 T N -0.672 113.886 114.554 0.007 0.000 3.019 263 T HA 0.225 4.580 4.350 0.010 0.000 0.247 263 T C 1.052 175.739 174.700 -0.022 0.000 0.992 263 T CA -0.332 61.767 62.100 -0.003 0.000 1.036 263 T CB 0.904 69.772 68.868 0.001 0.000 1.063 263 T HN -0.038 nan 8.240 nan 0.000 0.476 264 L N 2.355 123.555 121.223 -0.038 0.000 2.506 264 L HA 0.097 4.443 4.340 0.010 0.000 0.281 264 L C 1.297 178.141 176.870 -0.044 0.000 1.228 264 L CA 0.445 55.257 54.840 -0.046 0.000 0.850 264 L CB 0.495 42.520 42.059 -0.057 0.000 1.110 264 L HN 0.283 nan 8.230 nan 0.000 0.496 265 E N 0.345 120.526 120.200 -0.031 0.000 2.452 265 E HA 0.009 4.365 4.350 0.010 0.000 0.197 265 E C 0.521 177.113 176.600 -0.012 0.000 1.022 265 E CA -0.036 56.355 56.400 -0.015 0.000 0.890 265 E CB 0.513 30.208 29.700 -0.008 0.000 0.918 265 E HN 0.740 nan 8.360 nan 0.000 0.496 266 S N 0.898 116.581 115.700 -0.027 0.000 2.614 266 S HA 0.107 4.583 4.470 0.010 0.000 0.265 266 S C 0.122 174.716 174.600 -0.010 0.000 1.303 266 S CA -0.966 57.222 58.200 -0.021 0.000 1.000 266 S CB 1.068 64.236 63.200 -0.054 0.000 0.935 266 S HN -0.164 nan 8.310 nan 0.000 0.551 267 D N 0.317 120.739 120.400 0.036 0.000 2.419 267 D HA 0.341 4.987 4.640 0.010 0.000 0.236 267 D C -0.501 175.797 176.300 -0.004 0.000 1.165 267 D CA 0.171 54.210 54.000 0.066 0.000 0.882 267 D CB 0.482 41.426 40.800 0.240 0.000 1.201 267 D HN 0.400 nan 8.370 nan 0.000 0.443 268 V N 2.292 122.198 119.914 -0.014 0.000 2.525 268 V HA 0.244 4.370 4.120 0.010 0.000 0.299 268 V C -0.444 175.632 176.094 -0.029 0.000 1.034 268 V CA -0.967 61.305 62.300 -0.046 0.000 0.863 268 V CB 1.711 33.484 31.823 -0.083 0.000 0.999 268 V HN 0.296 nan 8.190 nan 0.000 0.423 269 L N 6.567 127.771 121.223 -0.031 0.000 2.257 269 L HA 0.640 4.986 4.340 0.010 0.000 0.290 269 L C -0.396 176.438 176.870 -0.060 0.000 1.044 269 L CA 0.196 55.019 54.840 -0.029 0.000 0.810 269 L CB 1.442 43.489 42.059 -0.021 0.000 1.193 269 L HN 0.478 nan 8.230 nan 0.000 0.425 270 V N 6.993 126.869 119.914 -0.064 0.000 2.347 270 V HA 0.418 4.544 4.120 0.010 0.000 0.280 270 V C 0.165 176.214 176.094 -0.074 0.000 1.021 270 V CA -0.498 61.765 62.300 -0.061 0.000 0.847 270 V CB 1.111 32.900 31.823 -0.057 0.000 0.990 270 V HN 0.617 nan 8.190 nan 0.000 0.444 271 L N 4.922 126.097 121.223 -0.080 0.000 2.334 271 L HA 0.679 5.025 4.340 0.010 0.000 0.272 271 L C -0.004 176.841 176.870 -0.041 0.000 1.020 271 L CA -0.789 53.997 54.840 -0.090 0.000 0.812 271 L CB 1.836 43.818 42.059 -0.129 0.000 1.264 271 L HN 0.499 nan 8.230 nan 0.000 0.439 272 K N 1.403 121.787 120.400 -0.027 0.000 2.340 272 K HA 0.532 4.858 4.320 0.010 0.000 0.244 272 K C -2.561 174.032 176.600 -0.011 0.000 0.973 272 K CA -1.895 54.383 56.287 -0.015 0.000 0.828 272 K CB 1.718 34.217 32.500 -0.002 0.000 1.226 272 K HN 0.228 nan 8.250 nan 0.000 0.437 273 P HA -0.045 nan 4.420 nan 0.000 0.267 273 P C -0.149 177.154 177.300 0.005 0.000 1.200 273 P CA 0.093 63.179 63.100 -0.024 0.000 0.772 273 P CB 0.466 32.140 31.700 -0.044 0.000 0.855 274 D N 1.637 122.042 120.400 0.009 0.000 2.133 274 D HA -0.193 4.453 4.640 0.010 0.000 0.195 274 D C 1.345 177.654 176.300 0.015 0.000 0.997 274 D CA 1.580 55.590 54.000 0.016 0.000 0.840 274 D CB -0.406 40.404 40.800 0.016 0.000 0.947 274 D HN 0.571 nan 8.370 nan 0.000 0.452 275 D N 0.641 121.057 120.400 0.027 0.000 2.178 275 D HA -0.141 4.505 4.640 0.010 0.000 0.202 275 D C 2.090 178.481 176.300 0.152 0.000 0.974 275 D CA 0.325 54.357 54.000 0.053 0.000 0.841 275 D CB -0.318 40.541 40.800 0.097 0.000 0.953 275 D HN 0.178 nan 8.370 nan 0.000 0.478 276 I N 1.235 121.878 120.570 0.122 0.000 2.202 276 I HA -0.204 3.972 4.170 0.010 0.000 0.242 276 I C 2.631 178.813 176.117 0.109 0.000 1.091 276 I CA 0.517 61.896 61.300 0.132 0.000 1.368 276 I CB -0.749 37.283 38.000 0.054 0.000 1.058 276 I HN 0.018 nan 8.210 nan 0.000 0.410 277 I N 1.421 122.026 120.570 0.059 0.000 2.151 277 I HA -0.294 3.882 4.170 0.010 0.000 0.243 277 I C 2.849 178.985 176.117 0.031 0.000 1.080 277 I CA 1.744 63.071 61.300 0.046 0.000 1.339 277 I CB -1.448 36.570 38.000 0.031 0.000 1.039 277 I HN 0.145 nan 8.210 nan 0.000 0.409 278 A N 0.100 122.910 122.820 -0.017 0.000 1.883 278 A HA -0.259 4.067 4.320 0.010 0.000 0.217 278 A C 2.160 179.676 177.584 -0.113 0.000 1.186 278 A CA 2.017 53.993 52.037 -0.100 0.000 0.624 278 A CB -1.172 17.707 19.000 -0.202 0.000 0.822 278 A HN 0.531 nan 8.150 nan 0.000 0.444 279 H N -0.691 118.398 119.070 0.032 0.000 2.395 279 H HA 0.102 4.664 4.556 0.010 0.000 0.299 279 H C 1.895 177.258 175.328 0.057 0.000 1.070 279 H CA 1.365 57.436 56.048 0.039 0.000 1.356 279 H CB -0.100 29.684 29.762 0.036 0.000 1.401 279 H HN 0.367 nan 8.280 nan 0.000 0.524 280 L N 0.223 121.552 121.223 0.176 0.000 2.141 280 L HA -0.138 4.207 4.340 0.010 0.000 0.209 280 L C 2.477 179.415 176.870 0.113 0.000 1.094 280 L CA 1.104 56.040 54.840 0.160 0.000 0.763 280 L CB -0.163 41.987 42.059 0.150 0.000 0.908 280 L HN 0.291 nan 8.230 nan 0.000 0.437 281 E N 0.955 121.198 120.200 0.072 0.000 2.077 281 E HA -0.248 4.108 4.350 0.010 0.000 0.193 281 E C 1.916 178.539 176.600 0.038 0.000 0.989 281 E CA 1.593 58.020 56.400 0.044 0.000 0.800 281 E CB 0.008 29.718 29.700 0.018 0.000 0.746 281 E HN 0.420 nan 8.360 nan 0.000 0.452 282 E N 0.062 120.287 120.200 0.041 0.000 2.051 282 E HA -0.176 4.180 4.350 0.010 0.000 0.192 282 E C 2.282 178.911 176.600 0.047 0.000 0.991 282 E CA 1.305 57.729 56.400 0.040 0.000 0.799 282 E CB -0.216 29.515 29.700 0.053 0.000 0.748 282 E HN 0.312 nan 8.360 nan 0.000 0.449 283 L N 0.502 121.767 121.223 0.071 0.000 2.046 283 L HA -0.192 4.154 4.340 0.010 0.000 0.208 283 L C 2.555 179.437 176.870 0.020 0.000 1.077 283 L CA 1.068 55.939 54.840 0.052 0.000 0.747 283 L CB -0.441 41.672 42.059 0.090 0.000 0.896 283 L HN 0.162 nan 8.230 nan 0.000 0.432 284 A N -1.190 121.651 122.820 0.035 0.000 2.067 284 A HA -0.135 4.191 4.320 0.010 0.000 0.219 284 A C 2.435 180.018 177.584 -0.002 0.000 1.158 284 A CA 1.744 53.790 52.037 0.015 0.000 0.661 284 A CB -0.336 18.687 19.000 0.038 0.000 0.801 284 A HN 0.381 nan 8.150 nan 0.000 0.452 285 S N -0.317 115.386 115.700 0.005 0.000 2.414 285 S HA -0.059 4.417 4.470 0.010 0.000 0.227 285 S C 1.814 176.409 174.600 -0.009 0.000 1.022 285 S CA 1.071 59.270 58.200 -0.002 0.000 0.958 285 S CB -0.114 63.087 63.200 0.003 0.000 0.797 285 S HN 0.637 nan 8.310 nan 0.000 0.493 286 K N 1.319 121.714 120.400 -0.008 0.000 2.113 286 K HA -0.078 4.248 4.320 0.010 0.000 0.208 286 K C 0.868 177.454 176.600 -0.024 0.000 1.047 286 K CA 0.922 57.202 56.287 -0.013 0.000 0.928 286 K CB -0.074 32.419 32.500 -0.012 0.000 0.716 286 K HN 0.518 nan 8.250 nan 0.000 0.446 287 E N 0.000 120.179 120.200 -0.034 0.000 2.725 287 E HA 0.000 4.356 4.350 0.010 0.000 0.291 287 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 287 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440