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 2b34_1_B DATA FIRST_RESID 8 DATA SEQUENCE ARINPTNSAL FVCDLQEKFA SNIKYFPEII TTSRRLIDAA RILSIPTIVT DATA SEQUENCE EQYPKGLGHT VPTLKEGLAE NTPIFDKTKF SMCIPPTEDT LKKVQNVILV DATA SEQUENCE GIEAHVCVLQ TTYDLLERGL NVHVVVDAVS SRSHTDRHFA FKQMEQAGAI DATA SEQUENCE LTTSEATILG LVGGSDHPKF KEVQKLILTS APDTGLVPLS KL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.661 177.584 0.128 0.000 1.274 8 A CA 0.000 52.104 52.037 0.111 0.000 0.836 8 A CB 0.000 19.101 19.000 0.169 0.000 0.831 9 R N 2.635 123.174 120.500 0.066 0.000 2.272 9 R HA 0.419 4.768 4.340 0.014 0.000 0.323 9 R C 0.056 176.344 176.300 -0.021 0.000 1.002 9 R CA -0.539 55.573 56.100 0.022 0.000 0.900 9 R CB 0.384 30.692 30.300 0.013 0.000 1.151 9 R HN 0.895 nan 8.270 nan 0.000 0.507 10 I N 0.525 121.039 120.570 -0.094 0.000 2.634 10 I HA 0.288 4.467 4.170 0.014 0.000 0.284 10 I C 0.011 176.077 176.117 -0.086 0.000 1.124 10 I CA -0.482 60.728 61.300 -0.150 0.000 1.417 10 I CB 0.536 38.343 38.000 -0.320 0.000 1.396 10 I HN 0.471 nan 8.210 nan 0.000 0.571 11 N N 3.906 122.570 118.700 -0.060 0.000 2.732 11 N HA 0.531 5.280 4.740 0.014 0.000 0.259 11 N C -2.654 172.845 175.510 -0.020 0.000 1.402 11 N CA -2.049 50.982 53.050 -0.032 0.000 0.829 11 N CB 1.195 39.681 38.487 -0.000 0.000 1.495 11 N HN 0.175 nan 8.380 nan 0.000 0.511 12 P HA -0.064 nan 4.420 nan 0.000 0.223 12 P C 0.526 177.840 177.300 0.024 0.000 1.144 12 P CA 1.575 64.683 63.100 0.014 0.000 0.783 12 P CB 0.008 31.733 31.700 0.042 0.000 0.771 13 T N -5.345 109.224 114.554 0.026 0.000 3.040 13 T HA 0.067 4.426 4.350 0.014 0.000 0.250 13 T C 1.038 175.752 174.700 0.024 0.000 1.058 13 T CA 0.039 62.155 62.100 0.027 0.000 0.988 13 T CB -0.638 68.247 68.868 0.030 0.000 0.993 13 T HN 0.070 nan 8.240 nan 0.000 0.519 14 N N 0.320 119.029 118.700 0.016 0.000 2.197 14 N HA 0.218 4.966 4.740 0.014 0.000 0.228 14 N C -0.604 174.915 175.510 0.014 0.000 1.212 14 N CA -0.521 52.538 53.050 0.016 0.000 0.883 14 N CB 0.647 39.142 38.487 0.012 0.000 1.107 14 N HN 0.191 nan 8.380 nan 0.000 0.519 15 S N -0.375 115.333 115.700 0.013 0.000 2.599 15 S HA 0.904 5.382 4.470 0.014 0.000 0.294 15 S C -1.058 173.571 174.600 0.050 0.000 1.094 15 S CA -0.655 57.553 58.200 0.012 0.000 0.931 15 S CB 1.986 65.167 63.200 -0.032 0.000 1.093 15 S HN 0.474 nan 8.310 nan 0.000 0.488 16 A N 1.098 123.967 122.820 0.082 0.000 2.454 16 A HA 0.828 5.156 4.320 0.014 0.000 0.302 16 A C -1.568 176.135 177.584 0.198 0.000 1.079 16 A CA -0.620 51.513 52.037 0.160 0.000 0.731 16 A CB 1.111 20.271 19.000 0.267 0.000 1.299 16 A HN 0.663 nan 8.150 nan 0.000 0.413 17 L N 1.271 122.621 121.223 0.212 0.000 2.282 17 L HA 0.751 5.100 4.340 0.014 0.000 0.288 17 L C -1.713 175.359 176.870 0.337 0.000 1.033 17 L CA -0.216 54.751 54.840 0.212 0.000 0.807 17 L CB 0.433 42.551 42.059 0.099 0.000 1.209 17 L HN 0.495 nan 8.230 nan 0.000 0.423 18 F N 4.888 124.861 119.950 0.037 0.000 2.426 18 F HA 0.484 5.020 4.527 0.016 0.000 0.348 18 F C -0.166 175.655 175.800 0.036 0.000 1.124 18 F CA -0.687 57.342 58.000 0.048 0.000 1.008 18 F CB 1.853 40.886 39.000 0.055 0.000 1.139 18 F HN 0.096 nan 8.300 nan 0.000 0.452 19 V N 3.878 123.843 119.914 0.084 0.000 2.311 19 V HA 0.152 4.281 4.120 0.014 0.000 0.275 19 V C -0.262 175.865 176.094 0.054 0.000 1.022 19 V CA -0.760 61.572 62.300 0.053 0.000 0.830 19 V CB 1.201 33.029 31.823 0.007 0.000 1.012 19 V HN 0.857 nan 8.190 nan 0.000 0.452 20 C N 5.967 125.307 119.300 0.067 0.000 2.227 20 C HA 0.345 4.813 4.460 0.014 0.000 0.333 20 C C 0.700 175.698 174.990 0.014 0.000 1.145 20 C CA -0.527 58.526 59.018 0.059 0.000 1.643 20 C CB -1.900 25.877 27.740 0.061 0.000 2.185 20 C HN 1.013 nan 8.230 nan 0.000 0.497 21 D N 3.349 123.775 120.400 0.043 0.000 2.751 21 D HA -0.204 4.445 4.640 0.014 0.000 0.233 21 D C -0.035 176.280 176.300 0.024 0.000 1.149 21 D CA 0.871 54.904 54.000 0.054 0.000 0.682 21 D CB -1.068 39.751 40.800 0.032 0.000 1.068 21 D HN 0.667 nan 8.370 nan 0.000 0.429 22 L N 0.656 121.914 121.223 0.058 0.000 2.384 22 L HA 0.090 4.439 4.340 0.014 0.000 0.258 22 L C 1.086 178.106 176.870 0.250 0.000 1.266 22 L CA 0.296 55.199 54.840 0.105 0.000 1.162 22 L CB -0.083 41.985 42.059 0.015 0.000 1.375 22 L HN -0.039 nan 8.230 nan 0.000 0.420 23 Q N 0.240 120.279 119.800 0.399 0.000 2.248 23 Q HA 0.200 4.549 4.340 0.014 0.000 0.263 23 Q C 0.665 176.895 176.000 0.385 0.000 1.007 23 Q CA -0.657 55.379 55.803 0.388 0.000 0.877 23 Q CB 1.912 30.869 28.738 0.366 0.000 1.315 23 Q HN 0.338 nan 8.270 nan 0.000 0.454 24 E N 0.711 121.032 120.200 0.202 0.000 2.085 24 E HA -0.198 4.160 4.350 0.014 0.000 0.194 24 E C 1.102 177.669 176.600 -0.055 0.000 0.994 24 E CA 0.962 57.422 56.400 0.100 0.000 0.801 24 E CB 0.199 29.932 29.700 0.055 0.000 0.743 24 E HN 0.278 nan 8.360 nan 0.000 0.453 25 K N 0.022 120.352 120.400 -0.116 0.000 2.486 25 K HA -0.018 4.310 4.320 0.014 0.000 0.194 25 K C 1.379 177.769 176.600 -0.351 0.000 1.033 25 K CA 0.425 56.563 56.287 -0.249 0.000 1.004 25 K CB 0.019 32.340 32.500 -0.299 0.000 0.798 25 K HN 0.134 nan 8.250 nan 0.000 0.495 26 F N 0.939 120.750 119.950 -0.232 0.000 2.558 26 F HA -0.000 4.535 4.527 0.014 0.000 0.298 26 F C 2.210 177.597 175.800 -0.689 0.000 1.119 26 F CA 0.388 58.212 58.000 -0.293 0.000 1.451 26 F CB -0.453 38.500 39.000 -0.078 0.000 1.091 26 F HN -0.029 nan 8.300 nan 0.000 0.563 27 A N 0.115 122.389 122.820 -0.911 0.000 1.927 27 A HA -0.291 4.038 4.320 0.014 0.000 0.220 27 A C 2.370 179.646 177.584 -0.514 0.000 1.185 27 A CA 2.456 53.737 52.037 -1.260 0.000 0.639 27 A CB -1.154 17.458 19.000 -0.648 0.000 0.820 27 A HN 0.408 nan 8.150 nan 0.000 0.451 28 S N -1.400 114.122 115.700 -0.297 0.000 2.496 28 S HA 0.034 4.512 4.470 0.014 0.000 0.224 28 S C 0.798 175.332 174.600 -0.109 0.000 0.996 28 S CA 0.843 58.948 58.200 -0.157 0.000 0.927 28 S CB -0.395 62.730 63.200 -0.124 0.000 0.774 28 S HN 0.638 nan 8.310 nan 0.000 0.524 29 N N 0.698 119.339 118.700 -0.098 0.000 2.480 29 N HA 0.407 5.155 4.740 0.014 0.000 0.281 29 N C -1.491 174.050 175.510 0.052 0.000 1.381 29 N CA -0.167 52.869 53.050 -0.023 0.000 0.903 29 N CB 0.754 39.235 38.487 -0.011 0.000 1.274 29 N HN 0.254 nan 8.380 nan 0.000 0.505 30 I N 1.115 121.717 120.570 0.054 0.000 2.534 30 I HA 0.242 4.420 4.170 0.014 0.000 0.288 30 I C -0.371 175.815 176.117 0.115 0.000 1.077 30 I CA -0.816 60.571 61.300 0.145 0.000 1.051 30 I CB 1.685 39.888 38.000 0.337 0.000 1.234 30 I HN -0.097 nan 8.210 nan 0.000 0.425 31 K N 6.153 126.586 120.400 0.054 0.000 2.416 31 K HA 0.114 4.443 4.320 0.014 0.000 0.283 31 K C -0.425 176.287 176.600 0.188 0.000 1.037 31 K CA -0.042 56.232 56.287 -0.022 0.000 0.995 31 K CB -0.059 32.417 32.500 -0.040 0.000 0.938 31 K HN 0.485 nan 8.250 nan 0.000 0.475 32 Y N -0.135 120.256 120.300 0.152 0.000 3.689 32 Y HA -0.292 4.267 4.550 0.014 0.000 0.221 32 Y C 0.988 176.974 175.900 0.144 0.000 1.247 32 Y CA 0.269 58.451 58.100 0.136 0.000 1.671 32 Y CB -2.860 35.668 38.460 0.113 0.000 1.521 32 Y HN 0.668 nan 8.280 nan 0.000 0.632 33 F N 1.608 121.631 119.950 0.123 0.000 2.069 33 F HA -0.142 4.393 4.527 0.013 0.000 0.298 33 F C -0.247 175.609 175.800 0.093 0.000 1.113 33 F CA 2.106 60.166 58.000 0.099 0.000 1.214 33 F CB -1.076 37.970 39.000 0.076 0.000 0.978 33 F HN 0.013 nan 8.300 nan 0.000 0.474 34 P HA -0.148 nan 4.420 nan 0.000 0.217 34 P C 1.176 178.479 177.300 0.005 0.000 1.150 34 P CA 1.809 64.955 63.100 0.077 0.000 0.832 34 P CB -0.021 31.758 31.700 0.132 0.000 0.787 35 E N -0.795 119.444 120.200 0.066 0.000 2.072 35 E HA -0.128 4.231 4.350 0.014 0.000 0.191 35 E C 1.885 178.477 176.600 -0.013 0.000 0.985 35 E CA 0.861 57.292 56.400 0.051 0.000 0.801 35 E CB -0.988 28.786 29.700 0.124 0.000 0.750 35 E HN 0.151 nan 8.360 nan 0.000 0.452 36 I N 0.412 120.960 120.570 -0.036 0.000 2.315 36 I HA -0.215 3.963 4.170 0.014 0.000 0.248 36 I C 1.707 177.720 176.117 -0.173 0.000 1.117 36 I CA 0.761 62.006 61.300 -0.090 0.000 1.404 36 I CB -0.098 37.858 38.000 -0.073 0.000 1.071 36 I HN 0.151 nan 8.210 nan 0.000 0.419 37 I N -0.144 120.258 120.570 -0.279 0.000 2.202 37 I HA -0.248 3.930 4.170 0.014 0.000 0.242 37 I C 2.450 178.493 176.117 -0.122 0.000 1.091 37 I CA 1.508 62.656 61.300 -0.253 0.000 1.368 37 I CB -1.799 36.012 38.000 -0.316 0.000 1.058 37 I HN 0.202 nan 8.210 nan 0.000 0.410 38 T N 0.791 115.293 114.554 -0.086 0.000 2.665 38 T HA -0.182 4.176 4.350 0.014 0.000 0.268 38 T C 1.879 176.551 174.700 -0.046 0.000 1.035 38 T CA 2.296 64.367 62.100 -0.048 0.000 1.151 38 T CB -0.378 68.475 68.868 -0.026 0.000 0.862 38 T HN 0.356 nan 8.240 nan 0.000 0.438 39 T N 1.539 116.064 114.554 -0.049 0.000 2.857 39 T HA -0.017 4.341 4.350 0.014 0.000 0.266 39 T C 2.447 177.122 174.700 -0.043 0.000 1.048 39 T CA 1.073 63.148 62.100 -0.042 0.000 1.139 39 T CB -0.291 68.553 68.868 -0.039 0.000 0.874 39 T HN 0.293 nan 8.240 nan 0.000 0.455 40 S N 1.349 117.018 115.700 -0.053 0.000 2.382 40 S HA -0.113 4.365 4.470 0.014 0.000 0.228 40 S C 2.106 176.683 174.600 -0.038 0.000 1.027 40 S CA 1.058 59.232 58.200 -0.044 0.000 0.991 40 S CB -0.237 62.926 63.200 -0.060 0.000 0.823 40 S HN 0.282 nan 8.310 nan 0.000 0.469 41 R N 1.829 122.303 120.500 -0.044 0.000 2.096 41 R HA 0.051 4.400 4.340 0.014 0.000 0.235 41 R C 2.155 178.436 176.300 -0.031 0.000 1.127 41 R CA 1.369 57.448 56.100 -0.035 0.000 0.968 41 R CB -0.371 29.908 30.300 -0.035 0.000 0.861 41 R HN 0.333 nan 8.270 nan 0.000 0.440 42 R N -0.402 120.078 120.500 -0.033 0.000 2.091 42 R HA -0.113 4.235 4.340 0.014 0.000 0.238 42 R C 2.180 178.461 176.300 -0.032 0.000 1.136 42 R CA 1.721 57.801 56.100 -0.034 0.000 0.959 42 R CB -0.477 29.801 30.300 -0.037 0.000 0.856 42 R HN 0.192 nan 8.270 nan 0.000 0.437 43 L N 0.353 121.560 121.223 -0.027 0.000 2.109 43 L HA -0.113 4.236 4.340 0.014 0.000 0.207 43 L C 2.260 179.121 176.870 -0.014 0.000 1.086 43 L CA 0.938 55.766 54.840 -0.020 0.000 0.760 43 L CB -0.250 41.803 42.059 -0.011 0.000 0.910 43 L HN 0.132 nan 8.230 nan 0.000 0.437 44 I N -0.142 120.419 120.570 -0.015 0.000 2.163 44 I HA -0.316 3.862 4.170 0.014 0.000 0.243 44 I C 2.097 178.203 176.117 -0.018 0.000 1.085 44 I CA 1.565 62.855 61.300 -0.015 0.000 1.347 44 I CB -1.040 36.948 38.000 -0.020 0.000 1.044 44 I HN 0.317 nan 8.210 nan 0.000 0.408 45 D N 1.088 121.475 120.400 -0.023 0.000 2.097 45 D HA -0.121 4.527 4.640 0.014 0.000 0.195 45 D C 2.287 178.572 176.300 -0.025 0.000 0.989 45 D CA 1.697 55.682 54.000 -0.025 0.000 0.827 45 D CB -0.148 40.635 40.800 -0.030 0.000 0.966 45 D HN 0.313 nan 8.370 nan 0.000 0.456 46 A N 1.119 123.922 122.820 -0.029 0.000 1.883 46 A HA -0.115 4.213 4.320 0.014 0.000 0.217 46 A C 2.330 179.901 177.584 -0.021 0.000 1.186 46 A CA 2.563 54.581 52.037 -0.031 0.000 0.624 46 A CB -0.818 18.159 19.000 -0.039 0.000 0.822 46 A HN 0.250 nan 8.150 nan 0.000 0.444 47 A N -0.574 122.238 122.820 -0.013 0.000 1.902 47 A HA -0.173 4.156 4.320 0.014 0.000 0.217 47 A C 2.275 179.858 177.584 -0.001 0.000 1.181 47 A CA 1.740 53.776 52.037 -0.003 0.000 0.623 47 A CB -0.510 18.494 19.000 0.006 0.000 0.818 47 A HN 0.559 nan 8.150 nan 0.000 0.443 48 R N -0.300 120.196 120.500 -0.006 0.000 2.070 48 R HA -0.092 4.257 4.340 0.014 0.000 0.233 48 R C 1.999 178.298 176.300 -0.002 0.000 1.137 48 R CA 1.838 57.934 56.100 -0.006 0.000 0.945 48 R CB -0.435 29.858 30.300 -0.012 0.000 0.845 48 R HN 0.533 nan 8.270 nan 0.000 0.430 49 I N 0.905 121.472 120.570 -0.005 0.000 2.264 49 I HA -0.291 3.887 4.170 0.014 0.000 0.248 49 I C 1.703 177.828 176.117 0.014 0.000 1.111 49 I CA 1.280 62.580 61.300 -0.000 0.000 1.382 49 I CB -0.033 37.961 38.000 -0.010 0.000 1.060 49 I HN 0.228 nan 8.210 nan 0.000 0.418 50 L N -0.263 120.967 121.223 0.011 0.000 2.628 50 L HA 0.164 4.512 4.340 0.014 0.000 0.229 50 L C 0.692 177.579 176.870 0.029 0.000 1.137 50 L CA -0.069 54.786 54.840 0.026 0.000 0.909 50 L CB -0.004 42.059 42.059 0.005 0.000 1.137 50 L HN 0.108 nan 8.230 nan 0.000 0.470 51 S N 0.653 116.365 115.700 0.021 0.000 3.682 51 S HA -0.171 4.308 4.470 0.014 0.000 0.354 51 S C 0.234 174.848 174.600 0.024 0.000 1.034 51 S CA 0.379 58.591 58.200 0.021 0.000 1.084 51 S CB -1.744 61.470 63.200 0.025 0.000 0.903 51 S HN 0.311 nan 8.310 nan 0.000 0.470 52 I N 1.938 122.521 120.570 0.021 0.000 2.325 52 I HA 0.279 4.458 4.170 0.014 0.000 0.291 52 I C -2.027 174.111 176.117 0.036 0.000 1.019 52 I CA -2.420 58.897 61.300 0.029 0.000 1.302 52 I CB 0.998 39.011 38.000 0.022 0.000 1.401 52 I HN -0.068 nan 8.210 nan 0.000 0.485 53 P HA 0.058 nan 4.420 nan 0.000 0.264 53 P C -0.828 176.509 177.300 0.062 0.000 1.193 53 P CA 0.104 63.236 63.100 0.054 0.000 0.763 53 P CB 0.421 32.167 31.700 0.076 0.000 0.810 54 T N 4.189 118.756 114.554 0.022 0.000 2.807 54 T HA 0.580 4.939 4.350 0.014 0.000 0.279 54 T C -0.089 174.564 174.700 -0.078 0.000 0.993 54 T CA -0.198 61.899 62.100 -0.005 0.000 0.970 54 T CB 0.516 69.375 68.868 -0.016 0.000 0.950 54 T HN 0.075 nan 8.240 nan 0.000 0.441 55 I N 3.119 123.579 120.570 -0.185 0.000 2.436 55 I HA 0.484 4.663 4.170 0.014 0.000 0.289 55 I C -0.528 175.412 176.117 -0.294 0.000 1.010 55 I CA -0.633 60.471 61.300 -0.327 0.000 1.098 55 I CB 1.937 39.489 38.000 -0.746 0.000 1.266 55 I HN 0.330 nan 8.210 nan 0.000 0.434 56 V N 4.509 124.304 119.914 -0.198 0.000 2.555 56 V HA 0.732 4.860 4.120 0.014 0.000 0.302 56 V C 0.043 176.109 176.094 -0.047 0.000 1.038 56 V CA -0.597 61.635 62.300 -0.114 0.000 0.887 56 V CB 1.961 33.723 31.823 -0.101 0.000 0.991 56 V HN 0.836 nan 8.190 nan 0.000 0.434 57 T N 0.879 115.448 114.554 0.025 0.000 2.932 57 T HA 0.780 5.138 4.350 0.014 0.000 0.289 57 T C -0.800 173.966 174.700 0.110 0.000 1.039 57 T CA -0.831 61.330 62.100 0.102 0.000 1.024 57 T CB 2.416 71.364 68.868 0.133 0.000 1.090 57 T HN 0.642 nan 8.240 nan 0.000 0.496 58 E N 0.826 121.111 120.200 0.142 0.000 2.246 58 E HA 0.314 4.672 4.350 0.014 0.000 0.266 58 E C -1.273 175.435 176.600 0.180 0.000 0.880 58 E CA -0.730 55.765 56.400 0.158 0.000 0.762 58 E CB 2.319 32.112 29.700 0.155 0.000 1.180 58 E HN 0.625 nan 8.360 nan 0.000 0.416 59 Q N 2.738 122.670 119.800 0.220 0.000 2.296 59 Q HA 0.093 4.441 4.340 0.014 0.000 0.257 59 Q C -1.055 175.118 176.000 0.288 0.000 0.942 59 Q CA -0.426 55.536 55.803 0.265 0.000 0.939 59 Q CB 0.275 29.212 28.738 0.331 0.000 1.198 59 Q HN 0.568 nan 8.270 nan 0.000 0.429 60 Y N 5.895 126.248 120.300 0.088 0.000 3.001 60 Y HA -0.201 4.354 4.550 0.009 0.000 0.199 60 Y C -1.920 173.977 175.900 -0.005 0.000 1.320 60 Y CA 0.704 58.828 58.100 0.041 0.000 0.974 60 Y CB -0.858 37.630 38.460 0.046 0.000 1.291 60 Y HN 0.724 nan 8.280 nan 0.000 0.465 61 P HA -0.184 nan 4.420 nan 0.000 0.218 61 P C 1.239 178.279 177.300 -0.434 0.000 1.148 61 P CA 2.009 64.951 63.100 -0.263 0.000 0.822 61 P CB 0.158 31.728 31.700 -0.215 0.000 0.784 62 K N -0.353 119.819 120.400 -0.379 0.000 2.103 62 K HA -0.062 4.266 4.320 0.014 0.000 0.207 62 K C 2.312 178.574 176.600 -0.564 0.000 1.048 62 K CA 1.759 57.825 56.287 -0.369 0.000 0.930 62 K CB -0.730 31.662 32.500 -0.180 0.000 0.716 62 K HN 0.202 nan 8.250 nan 0.000 0.444 63 G N -0.707 107.392 108.800 -1.169 0.000 2.887 63 G HA2 0.060 4.029 3.960 0.014 0.000 0.211 63 G HA3 0.060 4.029 3.960 0.014 0.000 0.211 63 G C 1.008 175.532 174.900 -0.627 0.000 1.152 63 G CA -0.078 44.381 45.100 -1.069 0.000 0.769 63 G HN 0.086 nan 8.290 nan 0.000 0.541 64 L N -0.183 120.713 121.223 -0.545 0.000 3.086 64 L HA 0.396 4.744 4.340 0.014 0.000 0.274 64 L C 1.212 177.932 176.870 -0.250 0.000 1.184 64 L CA 0.176 54.800 54.840 -0.361 0.000 1.002 64 L CB 0.560 42.457 42.059 -0.270 0.000 1.383 64 L HN 0.303 nan 8.230 nan 0.000 0.582 65 G N -0.038 108.589 108.800 -0.288 0.000 2.828 65 G HA2 -0.187 3.782 3.960 0.014 0.000 0.463 65 G HA3 -0.187 3.782 3.960 0.014 0.000 0.463 65 G C -0.670 174.087 174.900 -0.239 0.000 1.394 65 G CA -0.742 44.210 45.100 -0.246 0.000 0.862 65 G HN 0.161 nan 8.290 nan 0.000 0.540 66 H N -0.293 118.786 119.070 0.015 0.000 2.499 66 H HA 0.485 5.045 4.556 0.008 0.000 0.352 66 H C 0.938 176.310 175.328 0.073 0.000 1.237 66 H CA 0.400 56.471 56.048 0.037 0.000 1.343 66 H CB 0.538 30.310 29.762 0.017 0.000 1.578 66 H HN 0.647 nan 8.280 nan 0.000 0.577 67 T N 1.760 116.445 114.554 0.219 0.000 2.849 67 T HA -0.016 4.342 4.350 0.014 0.000 0.289 67 T C 0.662 175.444 174.700 0.137 0.000 1.010 67 T CA -0.198 61.992 62.100 0.151 0.000 1.161 67 T CB -0.151 68.771 68.868 0.089 0.000 0.989 67 T HN 0.222 nan 8.240 nan 0.000 0.523 68 V N 8.011 128.015 119.914 0.149 0.000 2.678 68 V HA -0.050 4.078 4.120 0.014 0.000 0.304 68 V C -0.971 175.168 176.094 0.075 0.000 1.086 68 V CA -0.724 61.656 62.300 0.134 0.000 1.246 68 V CB 0.380 32.293 31.823 0.150 0.000 0.861 68 V HN 0.797 nan 8.190 nan 0.000 0.491 69 P HA -0.139 nan 4.420 nan 0.000 0.216 69 P C 1.740 179.052 177.300 0.019 0.000 1.153 69 P CA 1.577 64.697 63.100 0.034 0.000 0.858 69 P CB -0.044 31.676 31.700 0.033 0.000 0.789 70 T N -0.059 114.509 114.554 0.022 0.000 2.685 70 T HA -0.180 4.178 4.350 0.014 0.000 0.268 70 T C 1.726 176.424 174.700 -0.004 0.000 1.034 70 T CA 1.348 63.452 62.100 0.007 0.000 1.149 70 T CB -1.025 67.845 68.868 0.004 0.000 0.860 70 T HN 0.107 nan 8.240 nan 0.000 0.449 71 L N 0.190 121.411 121.223 -0.004 0.000 2.072 71 L HA -0.019 4.329 4.340 0.014 0.000 0.205 71 L C 2.702 179.563 176.870 -0.014 0.000 1.079 71 L CA 1.228 56.061 54.840 -0.012 0.000 0.752 71 L CB -0.496 41.556 42.059 -0.011 0.000 0.906 71 L HN 0.166 nan 8.230 nan 0.000 0.436 72 K N 0.405 120.799 120.400 -0.010 0.000 2.097 72 K HA -0.188 4.140 4.320 0.014 0.000 0.206 72 K C 1.924 178.510 176.600 -0.025 0.000 1.049 72 K CA 1.414 57.688 56.287 -0.022 0.000 0.933 72 K CB -0.114 32.373 32.500 -0.022 0.000 0.717 72 K HN 0.379 nan 8.250 nan 0.000 0.442 73 E N -0.387 119.802 120.200 -0.018 0.000 2.265 73 E HA -0.117 4.241 4.350 0.014 0.000 0.196 73 E C 1.810 178.399 176.600 -0.019 0.000 0.996 73 E CA 0.794 57.184 56.400 -0.018 0.000 0.832 73 E CB 0.029 29.722 29.700 -0.012 0.000 0.756 73 E HN 0.420 nan 8.360 nan 0.000 0.491 74 G N 0.353 109.141 108.800 -0.020 0.000 2.838 74 G HA2 0.079 4.047 3.960 0.014 0.000 0.210 74 G HA3 0.079 4.047 3.960 0.014 0.000 0.210 74 G C 0.570 175.456 174.900 -0.023 0.000 1.153 74 G CA -0.302 44.785 45.100 -0.021 0.000 0.778 74 G HN -0.008 nan 8.290 nan 0.000 0.539 75 L N 1.392 122.598 121.223 -0.028 0.000 2.439 75 L HA 0.477 4.825 4.340 0.014 0.000 0.269 75 L C 1.119 177.970 176.870 -0.031 0.000 1.179 75 L CA -0.820 54.000 54.840 -0.033 0.000 0.828 75 L CB 0.928 42.960 42.059 -0.046 0.000 1.106 75 L HN 0.107 nan 8.230 nan 0.000 0.467 76 A N 1.958 124.761 122.820 -0.029 0.000 2.448 76 A HA 0.067 4.395 4.320 0.014 0.000 0.239 76 A C 1.281 178.846 177.584 -0.032 0.000 1.080 76 A CA 0.095 52.117 52.037 -0.025 0.000 0.779 76 A CB 0.117 19.105 19.000 -0.019 0.000 1.026 76 A HN 0.961 nan 8.150 nan 0.000 0.499 77 E N 1.264 121.448 120.200 -0.026 0.000 2.114 77 E HA -0.281 4.077 4.350 0.014 0.000 0.199 77 E C 1.133 177.712 176.600 -0.035 0.000 1.008 77 E CA 1.795 58.178 56.400 -0.028 0.000 0.810 77 E CB -0.273 29.414 29.700 -0.021 0.000 0.739 77 E HN 0.666 nan 8.360 nan 0.000 0.456 78 N N 0.657 119.338 118.700 -0.033 0.000 2.119 78 N HA -0.056 4.692 4.740 0.014 0.000 0.190 78 N C -0.049 175.422 175.510 -0.064 0.000 1.068 78 N CA 1.492 54.519 53.050 -0.039 0.000 0.872 78 N CB -0.908 37.564 38.487 -0.024 0.000 1.053 78 N HN 0.099 nan 8.380 nan 0.000 0.447 79 T N 3.047 117.561 114.554 -0.067 0.000 0.802 79 T HA -0.103 4.255 4.350 0.014 0.000 0.753 79 T C -2.433 172.160 174.700 -0.177 0.000 0.990 79 T CA -0.119 61.919 62.100 -0.104 0.000 3.971 79 T CB -0.507 68.308 68.868 -0.088 0.000 2.218 79 T HN 0.319 nan 8.240 nan 0.000 0.382 80 P HA 0.545 nan 4.420 nan 0.000 0.278 80 P C -0.361 176.547 177.300 -0.654 0.000 1.238 80 P CA -0.584 62.202 63.100 -0.524 0.000 0.794 80 P CB 0.789 32.030 31.700 -0.766 0.000 0.955 81 I N 2.594 122.800 120.570 -0.606 0.000 2.382 81 I HA 0.287 4.465 4.170 0.014 0.000 0.285 81 I C -0.405 175.467 176.117 -0.408 0.000 1.007 81 I CA -0.695 60.348 61.300 -0.428 0.000 1.142 81 I CB 0.619 38.508 38.000 -0.185 0.000 1.289 81 I HN 0.106 nan 8.210 nan 0.000 0.453 82 F N 4.690 124.635 119.950 -0.008 0.000 2.420 82 F HA 0.303 4.837 4.527 0.010 0.000 0.342 82 F C 0.712 176.533 175.800 0.036 0.000 1.113 82 F CA -1.099 56.905 58.000 0.008 0.000 1.059 82 F CB 0.774 39.767 39.000 -0.010 0.000 1.128 82 F HN 0.442 nan 8.300 nan 0.000 0.475 83 D N 2.886 123.426 120.400 0.234 0.000 2.312 83 D HA 0.478 5.126 4.640 0.014 0.000 0.248 83 D C -0.822 175.573 176.300 0.158 0.000 1.086 83 D CA -0.531 53.576 54.000 0.178 0.000 0.948 83 D CB 2.105 42.995 40.800 0.151 0.000 1.162 83 D HN 0.754 nan 8.370 nan 0.000 0.446 84 K N -1.698 118.785 120.400 0.140 0.000 2.578 84 K HA 0.419 4.747 4.320 0.014 0.000 0.287 84 K C -0.137 176.519 176.600 0.093 0.000 1.010 84 K CA -0.814 55.533 56.287 0.100 0.000 0.889 84 K CB 1.276 33.834 32.500 0.096 0.000 1.514 84 K HN 0.404 nan 8.250 nan 0.000 0.424 85 T N -2.533 112.038 114.554 0.028 0.000 2.964 85 T HA 0.189 4.548 4.350 0.014 0.000 0.249 85 T C 0.047 174.657 174.700 -0.150 0.000 1.000 85 T CA -0.157 61.925 62.100 -0.029 0.000 0.992 85 T CB -0.019 68.805 68.868 -0.074 0.000 1.087 85 T HN 0.448 nan 8.240 nan 0.000 0.489 86 K N 1.080 121.402 120.400 -0.130 0.000 2.382 86 K HA 0.337 4.666 4.320 0.014 0.000 0.275 86 K C 0.061 176.620 176.600 -0.069 0.000 1.009 86 K CA -0.484 55.681 56.287 -0.204 0.000 0.970 86 K CB 0.419 32.864 32.500 -0.092 0.000 0.934 86 K HN -0.041 nan 8.250 nan 0.000 0.479 87 F N 0.467 120.438 119.950 0.036 0.000 2.146 87 F HA -0.098 4.438 4.527 0.014 0.000 0.298 87 F C 1.728 177.551 175.800 0.039 0.000 1.096 87 F CA 0.557 58.576 58.000 0.032 0.000 1.275 87 F CB -0.578 38.427 39.000 0.009 0.000 1.008 87 F HN 0.399 nan 8.300 nan 0.000 0.480 88 S N 0.415 116.240 115.700 0.210 0.000 2.549 88 S HA 0.070 4.548 4.470 0.014 0.000 0.283 88 S C 1.143 175.833 174.600 0.149 0.000 1.320 88 S CA -0.489 57.803 58.200 0.154 0.000 1.058 88 S CB 0.478 63.751 63.200 0.122 0.000 0.882 88 S HN 0.238 nan 8.310 nan 0.000 0.498 89 M N 3.058 122.769 119.600 0.184 0.000 2.630 89 M HA 0.035 4.524 4.480 0.014 0.000 0.254 89 M C 0.562 177.003 176.300 0.235 0.000 1.092 89 M CA 0.212 55.649 55.300 0.228 0.000 1.087 89 M CB -0.323 32.492 32.600 0.360 0.000 1.453 89 M HN 0.538 nan 8.290 nan 0.000 0.509 90 C N 4.025 123.437 119.300 0.186 0.000 2.518 90 C HA 0.271 4.739 4.460 0.014 0.000 0.456 90 C C 0.850 175.878 174.990 0.065 0.000 1.016 90 C CA -1.364 57.738 59.018 0.141 0.000 1.210 90 C CB -2.310 25.491 27.740 0.102 0.000 1.542 90 C HN 0.325 nan 8.230 nan 0.000 0.545 91 I N 0.370 120.954 120.570 0.023 0.000 2.863 91 I HA 0.473 4.652 4.170 0.014 0.000 0.311 91 I C -2.092 173.967 176.117 -0.096 0.000 1.026 91 I CA -2.794 58.480 61.300 -0.042 0.000 1.077 91 I CB 0.567 38.529 38.000 -0.063 0.000 1.262 91 I HN -0.000 nan 8.210 nan 0.000 0.461 92 P HA -0.095 nan 4.420 nan 0.000 0.217 92 P C -1.514 175.681 177.300 -0.176 0.000 1.158 92 P CA 2.474 65.511 63.100 -0.104 0.000 0.887 92 P CB -1.256 30.394 31.700 -0.083 0.000 0.792 93 P HA -0.115 nan 4.420 nan 0.000 0.223 93 P C 1.256 178.273 177.300 -0.470 0.000 1.144 93 P CA 1.734 64.505 63.100 -0.549 0.000 0.783 93 P CB -0.823 30.116 31.700 -1.267 0.000 0.771 94 T N -4.749 109.616 114.554 -0.315 0.000 3.081 94 T HA 0.106 4.465 4.350 0.014 0.000 0.250 94 T C 1.512 176.247 174.700 0.059 0.000 1.100 94 T CA 0.119 62.180 62.100 -0.065 0.000 1.038 94 T CB -0.509 68.392 68.868 0.056 0.000 0.962 94 T HN 0.129 nan 8.240 nan 0.000 0.516 95 E N 1.460 121.663 120.200 0.005 0.000 2.153 95 E HA -0.138 4.220 4.350 0.014 0.000 0.194 95 E C 1.537 178.164 176.600 0.046 0.000 0.988 95 E CA 1.292 57.711 56.400 0.032 0.000 0.811 95 E CB -0.060 29.642 29.700 0.003 0.000 0.746 95 E HN 0.564 nan 8.360 nan 0.000 0.466 96 D N -0.023 120.400 120.400 0.039 0.000 2.162 96 D HA -0.062 4.586 4.640 0.014 0.000 0.203 96 D C 1.908 178.250 176.300 0.070 0.000 0.967 96 D CA 1.012 55.040 54.000 0.046 0.000 0.840 96 D CB -0.203 40.620 40.800 0.038 0.000 0.972 96 D HN 0.075 nan 8.370 nan 0.000 0.482 97 T N 1.488 116.102 114.554 0.099 0.000 2.746 97 T HA -0.054 4.305 4.350 0.014 0.000 0.267 97 T C 2.231 177.012 174.700 0.136 0.000 1.039 97 T CA 0.525 62.703 62.100 0.129 0.000 1.142 97 T CB -0.202 68.772 68.868 0.178 0.000 0.866 97 T HN 0.125 nan 8.240 nan 0.000 0.444 98 L N 0.419 121.730 121.223 0.146 0.000 2.191 98 L HA -0.058 4.290 4.340 0.014 0.000 0.212 98 L C 2.516 179.421 176.870 0.059 0.000 1.103 98 L CA 1.213 56.114 54.840 0.102 0.000 0.769 98 L CB -0.461 41.652 42.059 0.089 0.000 0.908 98 L HN 0.229 nan 8.230 nan 0.000 0.438 99 K N 0.265 120.698 120.400 0.055 0.000 2.283 99 K HA -0.128 4.200 4.320 0.014 0.000 0.202 99 K C 1.681 178.303 176.600 0.037 0.000 1.048 99 K CA 0.984 57.294 56.287 0.038 0.000 0.948 99 K CB 0.065 32.586 32.500 0.034 0.000 0.742 99 K HN 0.261 nan 8.250 nan 0.000 0.458 100 K N 0.394 120.822 120.400 0.047 0.000 2.367 100 K HA 0.045 4.374 4.320 0.014 0.000 0.194 100 K C 0.224 176.850 176.600 0.042 0.000 1.027 100 K CA -0.036 56.277 56.287 0.042 0.000 1.075 100 K CB 0.919 33.447 32.500 0.046 0.000 0.845 100 K HN -0.010 nan 8.250 nan 0.000 0.529 101 V N -2.181 117.760 119.914 0.046 0.000 3.074 101 V HA 0.346 4.475 4.120 0.014 0.000 0.314 101 V C -0.108 176.003 176.094 0.029 0.000 1.117 101 V CA -0.867 61.457 62.300 0.040 0.000 1.014 101 V CB 2.135 33.990 31.823 0.054 0.000 1.057 101 V HN -0.164 nan 8.190 nan 0.000 0.438 102 Q N 0.717 120.533 119.800 0.027 0.000 2.280 102 Q HA 0.438 4.787 4.340 0.014 0.000 0.228 102 Q C -0.093 175.930 176.000 0.039 0.000 0.857 102 Q CA 0.376 56.195 55.803 0.027 0.000 0.939 102 Q CB 0.461 29.217 28.738 0.029 0.000 1.114 102 Q HN 0.833 nan 8.270 nan 0.000 0.514 103 N N -0.264 118.462 118.700 0.043 0.000 2.238 103 N HA 0.428 5.176 4.740 0.014 0.000 0.302 103 N C -1.451 174.083 175.510 0.039 0.000 1.072 103 N CA -0.371 52.729 53.050 0.084 0.000 0.792 103 N CB 2.848 41.375 38.487 0.066 0.000 1.425 103 N HN -0.227 nan 8.380 nan 0.000 0.478 104 V N 2.874 122.816 119.914 0.047 0.000 2.444 104 V HA 0.397 4.525 4.120 0.014 0.000 0.294 104 V C -0.037 176.093 176.094 0.060 0.000 1.022 104 V CA -0.798 61.477 62.300 -0.041 0.000 0.850 104 V CB 1.674 33.310 31.823 -0.312 0.000 0.992 104 V HN 0.497 nan 8.190 nan 0.000 0.426 105 I N 5.795 126.404 120.570 0.065 0.000 2.371 105 I HA 0.372 4.550 4.170 0.014 0.000 0.290 105 I C -0.309 175.865 176.117 0.097 0.000 1.028 105 I CA -0.404 60.941 61.300 0.076 0.000 1.345 105 I CB 1.235 39.254 38.000 0.032 0.000 1.407 105 I HN 0.365 nan 8.210 nan 0.000 0.501 106 L N 8.775 130.048 121.223 0.083 0.000 2.325 106 L HA 0.617 4.966 4.340 0.014 0.000 0.281 106 L C -0.258 176.658 176.870 0.078 0.000 1.004 106 L CA -0.491 54.406 54.840 0.094 0.000 0.823 106 L CB 1.574 43.670 42.059 0.062 0.000 1.236 106 L HN 0.441 nan 8.230 nan 0.000 0.415 107 V N 2.312 122.276 119.914 0.083 0.000 3.074 107 V HA 1.138 5.267 4.120 0.014 0.000 0.314 107 V C 0.040 176.163 176.094 0.048 0.000 1.117 107 V CA 0.137 62.469 62.300 0.054 0.000 1.014 107 V CB 1.192 33.032 31.823 0.028 0.000 1.057 107 V HN 1.286 nan 8.190 nan 0.000 0.438 108 G N 1.651 110.464 108.800 0.022 0.000 2.316 108 G HA2 0.400 4.368 3.960 0.014 0.000 0.349 108 G HA3 0.400 4.368 3.960 0.014 0.000 0.349 108 G C -1.394 173.487 174.900 -0.032 0.000 1.274 108 G CA -0.104 44.990 45.100 -0.010 0.000 1.018 108 G HN 2.174 nan 8.290 nan 0.000 0.486 109 I N -3.296 117.212 120.570 -0.103 0.000 3.002 109 I HA 0.894 5.072 4.170 0.014 0.000 0.310 109 I C 0.271 176.246 176.117 -0.237 0.000 1.087 109 I CA -1.175 60.023 61.300 -0.169 0.000 1.017 109 I CB 1.741 39.591 38.000 -0.251 0.000 1.226 109 I HN 0.993 nan 8.210 nan 0.000 0.443 110 E N 1.328 121.402 120.200 -0.209 0.000 2.326 110 E HA -0.205 4.153 4.350 0.014 0.000 0.195 110 E C 0.943 177.439 176.600 -0.175 0.000 1.367 110 E CA 0.420 56.681 56.400 -0.232 0.000 0.666 110 E CB -0.938 28.557 29.700 -0.342 0.000 1.147 110 E HN 0.896 nan 8.360 nan 0.000 0.384 111 A N 1.749 124.545 122.820 -0.040 0.000 1.917 111 A HA -0.270 4.059 4.320 0.014 0.000 0.219 111 A C 1.782 179.329 177.584 -0.062 0.000 1.182 111 A CA 2.032 54.038 52.037 -0.052 0.000 0.633 111 A CB -0.576 18.330 19.000 -0.156 0.000 0.819 111 A HN 0.757 nan 8.150 nan 0.000 0.448 112 H N -1.982 116.996 119.070 -0.153 0.000 2.539 112 H HA 0.285 4.849 4.556 0.015 0.000 0.267 112 H C 1.156 176.405 175.328 -0.130 0.000 0.982 112 H CA 1.135 57.107 56.048 -0.128 0.000 1.146 112 H CB -0.580 29.127 29.762 -0.092 0.000 1.382 112 H HN 0.298 nan 8.280 nan 0.000 0.577 113 V N -0.189 119.388 119.914 -0.562 0.000 4.233 113 V HA -0.050 4.079 4.120 0.014 0.000 0.183 113 V C 2.535 178.459 176.094 -0.284 0.000 1.097 113 V CA 0.510 62.490 62.300 -0.532 0.000 1.385 113 V CB -0.527 30.799 31.823 -0.829 0.000 1.805 113 V HN 0.369 nan 8.190 nan 0.000 0.496 114 C N 0.577 119.728 119.300 -0.248 0.000 2.429 114 C HA -0.072 4.397 4.460 0.014 0.000 0.277 114 C C 2.789 177.763 174.990 -0.027 0.000 1.262 114 C CA 1.032 60.023 59.018 -0.046 0.000 1.733 114 C CB -0.634 27.103 27.740 -0.005 0.000 2.010 114 C HN 0.489 nan 8.230 nan 0.000 0.483 115 V N 0.703 120.575 119.914 -0.070 0.000 2.358 115 V HA -0.177 3.951 4.120 0.014 0.000 0.246 115 V C 2.328 178.373 176.094 -0.082 0.000 1.047 115 V CA 1.881 64.159 62.300 -0.037 0.000 1.035 115 V CB -0.734 31.079 31.823 -0.017 0.000 0.658 115 V HN 0.498 nan 8.190 nan 0.000 0.452 116 L N -0.022 121.111 121.223 -0.150 0.000 2.027 116 L HA -0.136 4.212 4.340 0.014 0.000 0.206 116 L C 2.502 179.148 176.870 -0.374 0.000 1.074 116 L CA 1.906 56.568 54.840 -0.297 0.000 0.745 116 L CB -0.795 41.090 42.059 -0.292 0.000 0.898 116 L HN 0.248 nan 8.230 nan 0.000 0.433 117 Q N -0.776 118.931 119.800 -0.154 0.000 2.079 117 Q HA -0.136 4.212 4.340 0.014 0.000 0.200 117 Q C 2.163 178.189 176.000 0.043 0.000 0.974 117 Q CA 2.063 57.870 55.803 0.007 0.000 0.840 117 Q CB -0.920 27.893 28.738 0.125 0.000 0.898 117 Q HN 0.537 nan 8.270 nan 0.000 0.430 118 T N 1.019 115.592 114.554 0.031 0.000 2.720 118 T HA -0.136 4.222 4.350 0.014 0.000 0.268 118 T C 1.915 176.615 174.700 0.001 0.000 1.037 118 T CA 1.909 64.039 62.100 0.050 0.000 1.144 118 T CB -0.383 68.535 68.868 0.084 0.000 0.864 118 T HN 0.340 nan 8.240 nan 0.000 0.444 119 T N 1.138 115.658 114.554 -0.058 0.000 2.708 119 T HA -0.106 4.252 4.350 0.014 0.000 0.266 119 T C 1.703 176.425 174.700 0.037 0.000 1.037 119 T CA 1.186 63.245 62.100 -0.067 0.000 1.146 119 T CB -0.491 68.296 68.868 -0.136 0.000 0.865 119 T HN 0.330 nan 8.240 nan 0.000 0.435 120 Y N 1.922 122.228 120.300 0.009 0.000 2.128 120 Y HA -0.105 4.453 4.550 0.014 0.000 0.284 120 Y C 2.482 178.383 175.900 0.002 0.000 1.154 120 Y CA 0.332 58.437 58.100 0.008 0.000 1.149 120 Y CB -1.032 37.441 38.460 0.021 0.000 0.976 120 Y HN 0.202 nan 8.280 nan 0.000 0.505 121 D N -0.272 120.232 120.400 0.174 0.000 2.117 121 D HA -0.151 4.498 4.640 0.014 0.000 0.197 121 D C 2.401 178.729 176.300 0.047 0.000 0.987 121 D CA 1.077 55.134 54.000 0.095 0.000 0.829 121 D CB -0.488 40.362 40.800 0.083 0.000 0.961 121 D HN 0.257 nan 8.370 nan 0.000 0.460 122 L N 0.004 121.237 121.223 0.016 0.000 2.056 122 L HA -0.120 4.228 4.340 0.014 0.000 0.207 122 L C 2.485 179.346 176.870 -0.015 0.000 1.078 122 L CA 0.628 55.446 54.840 -0.038 0.000 0.749 122 L CB -0.322 41.669 42.059 -0.114 0.000 0.901 122 L HN 0.047 nan 8.230 nan 0.000 0.433 123 L N -0.609 120.623 121.223 0.016 0.000 2.131 123 L HA -0.198 4.151 4.340 0.014 0.000 0.210 123 L C 2.469 179.348 176.870 0.016 0.000 1.092 123 L CA 1.149 56.000 54.840 0.018 0.000 0.759 123 L CB -0.481 41.609 42.059 0.051 0.000 0.903 123 L HN 0.275 nan 8.230 nan 0.000 0.435 124 E N 0.117 120.332 120.200 0.025 0.000 2.110 124 E HA -0.206 4.152 4.350 0.014 0.000 0.193 124 E C 2.175 178.779 176.600 0.007 0.000 0.988 124 E CA 0.919 57.327 56.400 0.013 0.000 0.804 124 E CB 0.001 29.712 29.700 0.019 0.000 0.745 124 E HN 0.374 nan 8.360 nan 0.000 0.458 125 R N -0.721 119.783 120.500 0.006 0.000 2.316 125 R HA -0.007 4.341 4.340 0.014 0.000 0.202 125 R C 1.115 177.414 176.300 -0.001 0.000 1.029 125 R CA 0.602 56.704 56.100 0.002 0.000 1.018 125 R CB 0.209 30.509 30.300 0.000 0.000 0.888 125 R HN 0.286 nan 8.270 nan 0.000 0.471 126 G N 0.233 109.032 108.800 -0.003 0.000 2.141 126 G HA2 -0.259 3.710 3.960 0.014 0.000 0.242 126 G HA3 -0.259 3.710 3.960 0.014 0.000 0.242 126 G C -0.069 174.827 174.900 -0.007 0.000 0.982 126 G CA -0.396 44.702 45.100 -0.004 0.000 0.662 126 G HN 0.135 nan 8.290 nan 0.000 0.527 127 L N 0.553 121.766 121.223 -0.016 0.000 2.375 127 L HA 0.430 4.779 4.340 0.014 0.000 0.271 127 L C 0.617 177.470 176.870 -0.028 0.000 1.107 127 L CA -0.818 54.009 54.840 -0.023 0.000 0.806 127 L CB 0.803 42.831 42.059 -0.052 0.000 1.146 127 L HN 0.255 nan 8.230 nan 0.000 0.447 128 N N 0.872 119.565 118.700 -0.011 0.000 2.472 128 N HA 0.407 5.156 4.740 0.014 0.000 0.277 128 N C -1.230 174.238 175.510 -0.070 0.000 1.081 128 N CA -0.545 52.475 53.050 -0.050 0.000 0.973 128 N CB 1.428 39.923 38.487 0.013 0.000 1.105 128 N HN 0.149 nan 8.380 nan 0.000 0.470 129 V N 2.137 121.936 119.914 -0.193 0.000 2.448 129 V HA 0.258 4.386 4.120 0.014 0.000 0.295 129 V C -0.839 175.078 176.094 -0.294 0.000 1.025 129 V CA -0.756 61.459 62.300 -0.140 0.000 0.859 129 V CB 0.952 32.717 31.823 -0.098 0.000 0.988 129 V HN 0.732 nan 8.190 nan 0.000 0.431 130 H N 2.518 121.562 119.070 -0.044 0.000 2.685 130 H HA 0.543 5.108 4.556 0.014 0.000 0.307 130 H C -0.446 174.858 175.328 -0.039 0.000 1.017 130 H CA -0.546 55.477 56.048 -0.041 0.000 1.237 130 H CB 1.513 31.253 29.762 -0.037 0.000 1.409 130 H HN 0.426 nan 8.280 nan 0.000 0.488 131 V N 4.347 124.271 119.914 0.018 0.000 2.406 131 V HA 0.091 4.220 4.120 0.014 0.000 0.272 131 V C 0.211 176.280 176.094 -0.041 0.000 1.043 131 V CA -0.745 61.556 62.300 0.002 0.000 0.915 131 V CB 1.294 33.120 31.823 0.005 0.000 0.988 131 V HN 0.533 nan 8.190 nan 0.000 0.466 132 V N 6.768 126.673 119.914 -0.015 0.000 2.313 132 V HA 0.036 4.165 4.120 0.014 0.000 0.252 132 V C 1.328 177.376 176.094 -0.076 0.000 1.112 132 V CA 0.250 62.523 62.300 -0.046 0.000 0.984 132 V CB 0.767 32.581 31.823 -0.015 0.000 1.157 132 V HN 0.881 nan 8.190 nan 0.000 0.493 133 V N 1.656 121.440 119.914 -0.217 0.000 2.392 133 V HA -0.171 3.957 4.120 0.014 0.000 0.249 133 V C 1.783 177.818 176.094 -0.097 0.000 1.059 133 V CA 2.020 64.094 62.300 -0.377 0.000 1.051 133 V CB -0.619 30.698 31.823 -0.843 0.000 0.658 133 V HN 0.861 nan 8.190 nan 0.000 0.455 134 D N 1.158 121.501 120.400 -0.095 0.000 2.336 134 D HA 0.218 4.866 4.640 0.014 0.000 0.229 134 D C 1.160 177.447 176.300 -0.021 0.000 1.061 134 D CA 0.959 54.925 54.000 -0.055 0.000 0.875 134 D CB 0.317 41.071 40.800 -0.077 0.000 0.904 134 D HN 0.667 nan 8.370 nan 0.000 0.525 135 A N -0.164 122.657 122.820 0.003 0.000 2.624 135 A HA 0.453 4.782 4.320 0.014 0.000 0.287 135 A C -0.221 177.390 177.584 0.044 0.000 1.087 135 A CA -0.369 51.672 52.037 0.006 0.000 0.964 135 A CB 0.846 19.839 19.000 -0.011 0.000 1.231 135 A HN 0.077 nan 8.150 nan 0.000 0.551 136 V N -0.057 119.928 119.914 0.119 0.000 2.638 136 V HA 0.775 4.903 4.120 0.014 0.000 0.306 136 V C -0.182 176.039 176.094 0.210 0.000 1.052 136 V CA -0.208 62.197 62.300 0.174 0.000 0.885 136 V CB 1.694 33.686 31.823 0.282 0.000 0.999 136 V HN 0.332 nan 8.190 nan 0.000 0.424 137 S N 2.739 118.507 115.700 0.115 0.000 2.688 137 S HA 0.872 5.350 4.470 0.014 0.000 0.275 137 S C -0.951 173.686 174.600 0.062 0.000 1.175 137 S CA -0.326 57.940 58.200 0.110 0.000 0.818 137 S CB 2.351 65.663 63.200 0.188 0.000 1.157 137 S HN 0.732 nan 8.310 nan 0.000 0.482 138 S N 0.187 115.930 115.700 0.072 0.000 2.697 138 S HA 0.478 4.956 4.470 0.014 0.000 0.289 138 S C 0.629 175.264 174.600 0.057 0.000 1.149 138 S CA -0.825 57.427 58.200 0.087 0.000 0.850 138 S CB 1.638 64.864 63.200 0.043 0.000 1.151 138 S HN 0.737 nan 8.310 nan 0.000 0.491 139 R N 0.924 121.466 120.500 0.071 0.000 2.096 139 R HA -0.007 4.341 4.340 0.014 0.000 0.235 139 R C 0.739 176.979 176.300 -0.101 0.000 1.127 139 R CA 1.355 57.463 56.100 0.013 0.000 0.968 139 R CB -0.131 30.200 30.300 0.052 0.000 0.861 139 R HN 0.497 nan 8.270 nan 0.000 0.440 140 S N -1.132 114.492 115.700 -0.127 0.000 2.472 140 S HA 0.148 4.627 4.470 0.014 0.000 0.303 140 S C 0.259 174.782 174.600 -0.128 0.000 1.099 140 S CA -0.752 57.346 58.200 -0.171 0.000 1.077 140 S CB 1.278 64.393 63.200 -0.142 0.000 1.031 140 S HN 0.402 nan 8.310 nan 0.000 0.487 141 H N 2.439 121.514 119.070 0.008 0.000 2.387 141 H HA -0.047 4.517 4.556 0.014 0.000 0.299 141 H C 1.925 177.280 175.328 0.045 0.000 1.090 141 H CA 2.182 58.256 56.048 0.044 0.000 1.332 141 H CB -0.012 29.783 29.762 0.055 0.000 1.386 141 H HN 0.615 nan 8.280 nan 0.000 0.516 142 T N 0.357 115.006 114.554 0.158 0.000 2.708 142 T HA -0.150 4.208 4.350 0.014 0.000 0.266 142 T C 1.425 176.232 174.700 0.179 0.000 1.037 142 T CA 1.469 63.689 62.100 0.200 0.000 1.146 142 T CB -0.239 68.710 68.868 0.135 0.000 0.865 142 T HN 0.372 nan 8.240 nan 0.000 0.435 143 D N 0.731 121.095 120.400 -0.059 0.000 2.123 143 D HA -0.082 4.566 4.640 0.014 0.000 0.196 143 D C 2.254 178.443 176.300 -0.185 0.000 0.992 143 D CA 0.901 54.737 54.000 -0.273 0.000 0.833 143 D CB -0.284 39.975 40.800 -0.900 0.000 0.954 143 D HN 0.287 nan 8.370 nan 0.000 0.455 144 R N -0.028 120.372 120.500 -0.166 0.000 2.073 144 R HA -0.161 4.187 4.340 0.014 0.000 0.234 144 R C 2.378 178.405 176.300 -0.455 0.000 1.134 144 R CA 1.225 57.145 56.100 -0.301 0.000 0.952 144 R CB -0.337 29.870 30.300 -0.156 0.000 0.850 144 R HN 0.336 nan 8.270 nan 0.000 0.433 145 H N -0.630 118.311 119.070 -0.214 0.000 2.319 145 H HA -0.164 4.400 4.556 0.014 0.000 0.299 145 H C 1.523 176.697 175.328 -0.256 0.000 1.092 145 H CA 2.152 58.088 56.048 -0.187 0.000 1.302 145 H CB -0.080 29.596 29.762 -0.143 0.000 1.373 145 H HN 0.224 nan 8.280 nan 0.000 0.497 146 F N 0.234 120.162 119.950 -0.037 0.000 2.615 146 F HA 0.122 4.657 4.527 0.014 0.000 0.297 146 F C 2.709 178.470 175.800 -0.066 0.000 1.124 146 F CA 0.556 58.532 58.000 -0.039 0.000 1.451 146 F CB -0.213 38.806 39.000 0.032 0.000 1.103 146 F HN 0.202 nan 8.300 nan 0.000 0.569 147 A N 0.429 123.246 122.820 -0.006 0.000 1.883 147 A HA -0.197 4.131 4.320 0.014 0.000 0.217 147 A C 1.975 179.542 177.584 -0.028 0.000 1.186 147 A CA 1.668 53.665 52.037 -0.068 0.000 0.624 147 A CB -1.181 17.710 19.000 -0.182 0.000 0.822 147 A HN 0.266 nan 8.150 nan 0.000 0.444 148 F N 0.345 120.260 119.950 -0.058 0.000 2.126 148 F HA -0.145 4.391 4.527 0.014 0.000 0.299 148 F C 2.271 178.005 175.800 -0.110 0.000 1.096 148 F CA 1.463 59.400 58.000 -0.104 0.000 1.255 148 F CB -0.822 38.084 39.000 -0.156 0.000 0.997 148 F HN 0.195 nan 8.300 nan 0.000 0.479 149 K N -0.122 120.299 120.400 0.034 0.000 2.057 149 K HA -0.205 4.123 4.320 0.014 0.000 0.207 149 K C 2.077 178.726 176.600 0.082 0.000 1.049 149 K CA 1.536 57.824 56.287 0.002 0.000 0.931 149 K CB -0.353 32.106 32.500 -0.068 0.000 0.714 149 K HN 0.352 nan 8.250 nan 0.000 0.440 150 Q N 0.281 120.152 119.800 0.118 0.000 2.050 150 Q HA -0.116 4.233 4.340 0.014 0.000 0.202 150 Q C 2.171 178.255 176.000 0.140 0.000 0.980 150 Q CA 1.601 57.495 55.803 0.152 0.000 0.840 150 Q CB -0.058 28.775 28.738 0.158 0.000 0.898 150 Q HN 0.302 nan 8.270 nan 0.000 0.424 151 M N 0.219 119.861 119.600 0.071 0.000 2.080 151 M HA -0.231 4.258 4.480 0.014 0.000 0.260 151 M C 2.224 178.559 176.300 0.058 0.000 1.068 151 M CA 1.510 56.836 55.300 0.043 0.000 1.109 151 M CB -0.307 32.319 32.600 0.042 0.000 1.342 151 M HN 0.232 nan 8.290 nan 0.000 0.405 152 E N 0.342 120.571 120.200 0.048 0.000 2.070 152 E HA -0.282 4.076 4.350 0.014 0.000 0.197 152 E C 1.949 178.571 176.600 0.035 0.000 1.004 152 E CA 1.640 58.051 56.400 0.020 0.000 0.805 152 E CB -0.056 29.645 29.700 0.002 0.000 0.744 152 E HN 0.576 nan 8.360 nan 0.000 0.451 153 Q N -0.490 119.349 119.800 0.065 0.000 2.096 153 Q HA -0.148 4.200 4.340 0.014 0.000 0.204 153 Q C 2.044 178.088 176.000 0.074 0.000 0.982 153 Q CA 1.392 57.237 55.803 0.069 0.000 0.850 153 Q CB -0.125 28.668 28.738 0.092 0.000 0.901 153 Q HN 0.330 nan 8.270 nan 0.000 0.422 154 A N -0.437 122.457 122.820 0.122 0.000 2.206 154 A HA 0.202 4.530 4.320 0.014 0.000 0.211 154 A C 1.471 179.095 177.584 0.066 0.000 1.158 154 A CA 1.044 53.157 52.037 0.126 0.000 0.761 154 A CB -0.121 19.061 19.000 0.304 0.000 0.801 154 A HN 0.503 nan 8.150 nan 0.000 0.473 155 G N -2.536 106.285 108.800 0.036 0.000 2.168 155 G HA2 0.175 4.144 3.960 0.014 0.000 0.197 155 G HA3 0.175 4.144 3.960 0.014 0.000 0.197 155 G C 0.337 175.211 174.900 -0.043 0.000 0.997 155 G CA 0.085 45.181 45.100 -0.005 0.000 0.658 155 G HN 1.470 nan 8.290 nan 0.000 0.513 156 A N 0.937 123.737 122.820 -0.034 0.000 2.425 156 A HA 0.646 4.974 4.320 0.014 0.000 0.249 156 A C 0.635 178.153 177.584 -0.109 0.000 1.084 156 A CA -0.083 51.901 52.037 -0.088 0.000 0.781 156 A CB 0.275 19.243 19.000 -0.053 0.000 1.019 156 A HN 0.603 nan 8.150 nan 0.000 0.490 157 I N 2.633 123.090 120.570 -0.187 0.000 2.371 157 I HA 0.145 4.324 4.170 0.014 0.000 0.290 157 I C -0.037 176.016 176.117 -0.107 0.000 1.028 157 I CA -0.048 61.162 61.300 -0.149 0.000 1.345 157 I CB 0.519 38.404 38.000 -0.192 0.000 1.407 157 I HN 0.454 nan 8.210 nan 0.000 0.501 158 L N 6.232 127.390 121.223 -0.109 0.000 2.282 158 L HA 0.317 4.665 4.340 0.014 0.000 0.287 158 L C 0.581 177.364 176.870 -0.145 0.000 1.075 158 L CA 0.053 54.793 54.840 -0.166 0.000 0.839 158 L CB 0.784 42.708 42.059 -0.225 0.000 1.219 158 L HN 0.645 nan 8.230 nan 0.000 0.434 159 T N 1.165 115.648 114.554 -0.120 0.000 2.905 159 T HA 0.709 5.068 4.350 0.014 0.000 0.283 159 T C -0.082 174.553 174.700 -0.109 0.000 1.031 159 T CA -0.255 61.797 62.100 -0.080 0.000 1.002 159 T CB 1.840 70.704 68.868 -0.007 0.000 1.200 159 T HN 0.657 nan 8.240 nan 0.000 0.560 160 T N -1.255 113.251 114.554 -0.080 0.000 2.926 160 T HA 0.465 4.823 4.350 0.014 0.000 0.289 160 T C 1.548 176.215 174.700 -0.056 0.000 1.054 160 T CA 0.046 62.098 62.100 -0.081 0.000 1.015 160 T CB 1.170 69.990 68.868 -0.081 0.000 1.167 160 T HN 0.610 nan 8.240 nan 0.000 0.526 161 S N 0.695 116.363 115.700 -0.053 0.000 2.359 161 S HA -0.206 4.272 4.470 0.014 0.000 0.223 161 S C 1.561 176.137 174.600 -0.040 0.000 1.039 161 S CA 1.340 59.514 58.200 -0.043 0.000 1.042 161 S CB -0.868 62.307 63.200 -0.042 0.000 0.915 161 S HN 0.812 nan 8.310 nan 0.000 0.439 162 E N 2.079 122.256 120.200 -0.038 0.000 2.107 162 E HA 0.015 4.373 4.350 0.014 0.000 0.191 162 E C 2.513 179.098 176.600 -0.026 0.000 0.982 162 E CA 0.908 57.289 56.400 -0.031 0.000 0.809 162 E CB -0.464 29.221 29.700 -0.025 0.000 0.756 162 E HN 0.681 nan 8.360 nan 0.000 0.459 163 A N 1.484 124.286 122.820 -0.030 0.000 1.908 163 A HA -0.178 4.151 4.320 0.014 0.000 0.218 163 A C 2.430 179.995 177.584 -0.032 0.000 1.181 163 A CA 2.026 54.046 52.037 -0.027 0.000 0.627 163 A CB -0.890 18.091 19.000 -0.031 0.000 0.818 163 A HN 0.181 nan 8.150 nan 0.000 0.445 164 T N 0.202 114.733 114.554 -0.040 0.000 2.737 164 T HA -0.051 4.307 4.350 0.014 0.000 0.265 164 T C 1.837 176.502 174.700 -0.057 0.000 1.038 164 T CA 1.469 63.537 62.100 -0.054 0.000 1.144 164 T CB -0.389 68.448 68.868 -0.050 0.000 0.866 164 T HN 0.406 nan 8.240 nan 0.000 0.434 165 I N 0.705 121.247 120.570 -0.047 0.000 2.179 165 I HA -0.120 4.059 4.170 0.014 0.000 0.242 165 I C 2.245 178.336 176.117 -0.043 0.000 1.088 165 I CA 1.269 62.539 61.300 -0.050 0.000 1.357 165 I CB -0.330 37.641 38.000 -0.048 0.000 1.051 165 I HN 0.173 nan 8.210 nan 0.000 0.409 166 L N 0.117 121.329 121.223 -0.019 0.000 2.156 166 L HA -0.046 4.302 4.340 0.014 0.000 0.208 166 L C 2.618 179.481 176.870 -0.012 0.000 1.095 166 L CA 1.120 55.969 54.840 0.015 0.000 0.770 166 L CB -0.908 41.179 42.059 0.048 0.000 0.914 166 L HN 0.303 nan 8.230 nan 0.000 0.439 167 G N 0.180 108.961 108.800 -0.032 0.000 2.432 167 G HA2 -0.212 3.756 3.960 0.014 0.000 0.219 167 G HA3 -0.212 3.756 3.960 0.014 0.000 0.219 167 G C 1.614 176.475 174.900 -0.065 0.000 1.135 167 G CA 0.446 45.519 45.100 -0.044 0.000 0.767 167 G HN 0.237 nan 8.290 nan 0.000 0.550 168 L N 0.582 121.754 121.223 -0.085 0.000 2.141 168 L HA -0.055 4.293 4.340 0.014 0.000 0.209 168 L C 2.913 179.684 176.870 -0.165 0.000 1.094 168 L CA 1.048 55.823 54.840 -0.108 0.000 0.763 168 L CB -0.189 41.806 42.059 -0.107 0.000 0.908 168 L HN 0.298 nan 8.230 nan 0.000 0.437 169 V N -4.508 115.286 119.914 -0.200 0.000 3.125 169 V HA 0.419 4.547 4.120 0.014 0.000 0.249 169 V C 1.709 177.731 176.094 -0.120 0.000 1.113 169 V CA 0.684 62.752 62.300 -0.387 0.000 1.106 169 V CB -0.127 31.462 31.823 -0.390 0.000 0.768 169 V HN 0.450 nan 8.190 nan 0.000 0.468 170 G N -0.066 108.705 108.800 -0.048 0.000 2.245 170 G HA2 0.042 4.010 3.960 0.014 0.000 0.264 170 G HA3 0.042 4.010 3.960 0.014 0.000 0.264 170 G C 0.719 175.605 174.900 -0.024 0.000 0.985 170 G CA 0.141 45.232 45.100 -0.016 0.000 0.625 170 G HN 1.919 nan 8.290 nan 0.000 0.536 171 G N -1.865 106.910 108.800 -0.041 0.000 2.466 171 G HA2 0.629 4.597 3.960 0.014 0.000 0.291 171 G HA3 0.629 4.597 3.960 0.014 0.000 0.291 171 G C 0.543 175.248 174.900 -0.324 0.000 1.460 171 G CA 0.766 45.783 45.100 -0.139 0.000 0.791 171 G HN 1.409 nan 8.290 nan 0.000 0.505 172 S N -0.998 114.341 115.700 -0.601 0.000 2.561 172 S HA 0.044 4.522 4.470 0.014 0.000 0.225 172 S C 0.884 175.216 174.600 -0.447 0.000 0.977 172 S CA 1.328 58.818 58.200 -1.184 0.000 0.926 172 S CB 0.255 62.787 63.200 -1.113 0.000 0.769 172 S HN 0.377 nan 8.310 nan 0.000 0.533 173 D N 0.933 121.217 120.400 -0.192 0.000 2.347 173 D HA 0.039 4.687 4.640 0.014 0.000 0.213 173 D C 0.519 176.835 176.300 0.027 0.000 0.985 173 D CA 0.261 54.228 54.000 -0.055 0.000 0.879 173 D CB -0.406 40.362 40.800 -0.053 0.000 0.919 173 D HN 0.505 nan 8.370 nan 0.000 0.526 174 H N 1.905 120.969 119.070 -0.011 0.000 3.001 174 H HA -0.035 4.529 4.556 0.014 0.000 0.334 174 H C -1.328 174.056 175.328 0.094 0.000 1.034 174 H CA -0.661 55.417 56.048 0.050 0.000 1.420 174 H CB 1.462 31.272 29.762 0.080 0.000 1.405 174 H HN -0.043 nan 8.280 nan 0.000 0.593 175 P HA -0.155 nan 4.420 nan 0.000 0.217 175 P C 0.766 178.162 177.300 0.158 0.000 1.148 175 P CA 1.279 64.382 63.100 0.004 0.000 0.828 175 P CB 0.437 32.073 31.700 -0.107 0.000 0.783 176 K N -1.613 119.013 120.400 0.377 0.000 2.404 176 K HA 0.093 4.421 4.320 0.014 0.000 0.194 176 K C 1.606 178.331 176.600 0.209 0.000 1.023 176 K CA -0.351 56.099 56.287 0.271 0.000 1.094 176 K CB -0.860 31.789 32.500 0.248 0.000 0.841 176 K HN 0.139 nan 8.250 nan 0.000 0.523 177 F N 3.031 123.071 119.950 0.151 0.000 2.065 177 F HA -0.279 4.257 4.527 0.014 0.000 0.298 177 F C 1.698 177.513 175.800 0.025 0.000 1.112 177 F CA 1.799 59.833 58.000 0.057 0.000 1.212 177 F CB 0.134 39.175 39.000 0.067 0.000 0.975 177 F HN -0.146 nan 8.300 nan 0.000 0.476 178 K N 0.481 120.779 120.400 -0.169 0.000 2.147 178 K HA -0.208 4.120 4.320 0.014 0.000 0.205 178 K C 2.105 178.561 176.600 -0.240 0.000 1.049 178 K CA 1.587 57.695 56.287 -0.297 0.000 0.936 178 K CB -0.647 31.829 32.500 -0.041 0.000 0.722 178 K HN 0.529 nan 8.250 nan 0.000 0.446 179 E N 0.734 120.857 120.200 -0.129 0.000 2.072 179 E HA -0.137 4.221 4.350 0.014 0.000 0.191 179 E C 1.873 178.399 176.600 -0.123 0.000 0.985 179 E CA 1.251 57.596 56.400 -0.092 0.000 0.801 179 E CB 0.230 29.910 29.700 -0.033 0.000 0.750 179 E HN 0.148 nan 8.360 nan 0.000 0.452 180 V N -1.126 118.698 119.914 -0.150 0.000 2.951 180 V HA -0.116 4.013 4.120 0.014 0.000 0.255 180 V C 2.206 178.173 176.094 -0.212 0.000 1.088 180 V CA 1.553 63.764 62.300 -0.147 0.000 1.109 180 V CB -0.342 31.416 31.823 -0.109 0.000 0.724 180 V HN 0.229 nan 8.190 nan 0.000 0.471 181 Q N 0.812 120.383 119.800 -0.383 0.000 2.124 181 Q HA -0.249 4.100 4.340 0.014 0.000 0.202 181 Q C 2.300 178.160 176.000 -0.233 0.000 0.977 181 Q CA 2.034 57.582 55.803 -0.425 0.000 0.850 181 Q CB -0.147 28.109 28.738 -0.803 0.000 0.901 181 Q HN 0.704 nan 8.270 nan 0.000 0.429 182 K N 0.113 120.397 120.400 -0.194 0.000 2.113 182 K HA -0.163 4.165 4.320 0.014 0.000 0.208 182 K C 2.024 178.570 176.600 -0.090 0.000 1.047 182 K CA 1.400 57.616 56.287 -0.118 0.000 0.928 182 K CB -0.165 32.278 32.500 -0.095 0.000 0.716 182 K HN 0.313 nan 8.250 nan 0.000 0.446 183 L N 0.805 121.972 121.223 -0.093 0.000 2.376 183 L HA -0.033 4.315 4.340 0.014 0.000 0.219 183 L C 1.938 178.771 176.870 -0.062 0.000 1.133 183 L CA 0.628 55.426 54.840 -0.069 0.000 0.816 183 L CB -0.306 41.714 42.059 -0.065 0.000 0.933 183 L HN 0.262 nan 8.230 nan 0.000 0.449 184 I N -5.488 115.039 120.570 -0.072 0.000 3.947 184 I HA 0.090 4.268 4.170 0.014 0.000 0.327 184 I C 1.345 177.433 176.117 -0.048 0.000 1.519 184 I CA -0.312 60.955 61.300 -0.055 0.000 1.122 184 I CB 0.348 38.317 38.000 -0.052 0.000 1.146 184 I HN -0.045 nan 8.210 nan 0.000 0.442 185 L N 2.013 123.204 121.223 -0.053 0.000 2.043 185 L HA -0.036 4.313 4.340 0.014 0.000 0.212 185 L C 1.597 178.452 176.870 -0.026 0.000 1.075 185 L CA 2.066 56.882 54.840 -0.041 0.000 0.752 185 L CB -1.095 40.939 42.059 -0.042 0.000 0.891 185 L HN 0.628 nan 8.230 nan 0.000 0.432 186 T N -3.506 111.033 114.554 -0.026 0.000 2.867 186 T HA 0.431 4.790 4.350 0.014 0.000 0.282 186 T C 0.434 175.122 174.700 -0.020 0.000 1.000 186 T CA -0.709 61.379 62.100 -0.019 0.000 1.042 186 T CB 1.334 70.193 68.868 -0.016 0.000 0.973 186 T HN 0.029 nan 8.240 nan 0.000 0.465 187 S N 1.751 117.441 115.700 -0.017 0.000 2.563 187 S HA 0.441 4.919 4.470 0.014 0.000 0.284 187 S C 0.910 175.497 174.600 -0.022 0.000 1.331 187 S CA -0.481 57.707 58.200 -0.020 0.000 1.047 187 S CB -0.031 63.158 63.200 -0.018 0.000 0.859 187 S HN 1.123 nan 8.310 nan 0.000 0.514 188 A N 4.003 126.806 122.820 -0.028 0.000 2.483 188 A HA 0.419 4.747 4.320 0.014 0.000 0.238 188 A C -2.106 175.461 177.584 -0.028 0.000 1.070 188 A CA -1.123 50.896 52.037 -0.030 0.000 0.770 188 A CB -0.747 18.230 19.000 -0.038 0.000 1.008 188 A HN 0.550 nan 8.150 nan 0.000 0.497 189 P HA 0.032 nan 4.420 nan 0.000 0.265 189 P C -0.558 176.721 177.300 -0.036 0.000 1.187 189 P CA -0.005 63.089 63.100 -0.010 0.000 0.766 189 P CB 0.396 32.102 31.700 0.010 0.000 0.820 190 D N 1.499 121.880 120.400 -0.032 0.000 2.343 190 D HA 0.055 4.704 4.640 0.014 0.000 0.255 190 D C 0.386 176.570 176.300 -0.194 0.000 1.187 190 D CA 0.165 54.117 54.000 -0.080 0.000 0.875 190 D CB 0.332 41.110 40.800 -0.037 0.000 1.136 190 D HN 0.301 nan 8.370 nan 0.000 0.469 191 T N 0.515 114.846 114.554 -0.372 0.000 3.258 191 T HA 0.382 4.740 4.350 0.014 0.000 0.263 191 T C 1.190 175.273 174.700 -1.029 0.000 0.983 191 T CA -0.025 61.491 62.100 -0.974 0.000 0.907 191 T CB -0.122 68.388 68.868 -0.596 0.000 1.096 191 T HN 0.503 nan 8.240 nan 0.000 0.556 192 G N 1.440 109.945 108.800 -0.491 0.000 2.225 192 G HA2 -0.256 3.712 3.960 0.014 0.000 0.267 192 G HA3 -0.256 3.712 3.960 0.014 0.000 0.267 192 G C 0.584 175.418 174.900 -0.109 0.000 1.024 192 G CA 0.529 45.518 45.100 -0.185 0.000 0.784 192 G HN 0.623 nan 8.290 nan 0.000 0.507 193 L N -0.916 120.241 121.223 -0.110 0.000 2.492 193 L HA 0.186 4.534 4.340 0.014 0.000 0.223 193 L C 0.955 177.815 176.870 -0.016 0.000 1.132 193 L CA 0.238 55.061 54.840 -0.028 0.000 0.850 193 L CB 0.250 42.283 42.059 -0.042 0.000 0.966 193 L HN 0.181 nan 8.230 nan 0.000 0.454 194 V N 0.508 120.402 119.914 -0.034 0.000 2.394 194 V HA 0.299 4.427 4.120 0.014 0.000 0.282 194 V C -1.917 174.166 176.094 -0.018 0.000 1.031 194 V CA -1.647 60.638 62.300 -0.024 0.000 0.881 194 V CB 0.929 32.733 31.823 -0.030 0.000 0.982 194 V HN 0.055 nan 8.190 nan 0.000 0.451 195 P HA 0.194 nan 4.420 nan 0.000 0.268 195 P C -0.240 177.052 177.300 -0.014 0.000 1.204 195 P CA -0.320 62.771 63.100 -0.014 0.000 0.768 195 P CB 0.485 32.180 31.700 -0.008 0.000 0.842 196 L N 1.989 123.203 121.223 -0.014 0.000 2.490 196 L HA 0.117 4.466 4.340 0.014 0.000 0.274 196 L C 0.562 177.427 176.870 -0.008 0.000 1.201 196 L CA 0.324 55.158 54.840 -0.010 0.000 0.869 196 L CB 0.513 42.567 42.059 -0.009 0.000 1.123 196 L HN 0.406 nan 8.230 nan 0.000 0.484 197 S N 3.640 119.336 115.700 -0.006 0.000 2.565 197 S HA 0.387 4.866 4.470 0.014 0.000 0.290 197 S C -0.682 173.916 174.600 -0.004 0.000 1.150 197 S CA -0.960 57.237 58.200 -0.005 0.000 1.058 197 S CB 1.039 64.235 63.200 -0.005 0.000 1.032 197 S HN 0.590 nan 8.310 nan 0.000 0.510 198 K N 3.994 124.392 120.400 -0.003 0.000 2.298 198 K HA 0.417 4.745 4.320 0.014 0.000 0.280 198 K C -0.266 176.333 176.600 -0.001 0.000 1.032 198 K CA -0.562 55.724 56.287 -0.002 0.000 0.958 198 K CB 0.356 32.855 32.500 -0.001 0.000 0.978 198 K HN 0.474 nan 8.250 nan 0.000 0.472 199 L N 0.000 121.222 121.223 -0.001 0.000 2.949 199 L HA 0.000 4.348 4.340 0.014 0.000 0.249 199 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 199 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502