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_C 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 0.000 177.657 177.584 0.122 0.000 1.274 8 A CA 0.000 52.100 52.037 0.106 0.000 0.836 8 A CB 0.000 19.090 19.000 0.149 0.000 0.831 9 R N 3.167 123.703 120.500 0.060 0.000 2.275 9 R HA 0.368 4.708 4.340 -0.000 0.000 0.326 9 R C 0.319 176.605 176.300 -0.022 0.000 0.973 9 R CA -0.768 55.343 56.100 0.019 0.000 0.854 9 R CB 0.991 31.299 30.300 0.013 0.000 1.156 9 R HN 0.872 nan 8.270 nan 0.000 0.487 10 I N 0.892 121.405 120.570 -0.096 0.000 2.588 10 I HA 0.241 4.411 4.170 -0.000 0.000 0.283 10 I C -0.214 175.852 176.117 -0.084 0.000 1.119 10 I CA -0.400 60.809 61.300 -0.151 0.000 1.419 10 I CB 0.062 37.864 38.000 -0.329 0.000 1.394 10 I HN 0.532 nan 8.210 nan 0.000 0.562 11 N N 5.314 123.981 118.700 -0.056 0.000 2.647 11 N HA 0.602 5.342 4.740 -0.000 0.000 0.266 11 N C -2.793 172.707 175.510 -0.017 0.000 1.373 11 N CA -1.885 51.149 53.050 -0.027 0.000 0.807 11 N CB 0.887 39.378 38.487 0.006 0.000 1.513 11 N HN 0.195 nan 8.380 nan 0.000 0.505 12 P HA 0.001 nan 4.420 nan 0.000 0.225 12 P C 0.308 177.624 177.300 0.026 0.000 1.148 12 P CA 1.241 64.351 63.100 0.017 0.000 0.779 12 P CB 0.143 31.870 31.700 0.045 0.000 0.780 13 T N -1.317 113.253 114.554 0.027 0.000 3.037 13 T HA 0.009 4.359 4.350 -0.000 0.000 0.251 13 T C 1.130 175.844 174.700 0.023 0.000 1.079 13 T CA 0.619 62.736 62.100 0.028 0.000 1.067 13 T CB -0.363 68.523 68.868 0.029 0.000 0.948 13 T HN 0.241 nan 8.240 nan 0.000 0.496 14 N N 0.420 119.129 118.700 0.015 0.000 2.200 14 N HA 0.160 4.899 4.740 -0.000 0.000 0.224 14 N C -0.375 175.143 175.510 0.012 0.000 1.179 14 N CA -0.363 52.696 53.050 0.015 0.000 0.877 14 N CB 0.466 38.961 38.487 0.012 0.000 1.072 14 N HN -0.033 nan 8.380 nan 0.000 0.519 15 S N -0.343 115.363 115.700 0.010 0.000 2.600 15 S HA 0.893 5.363 4.470 -0.000 0.000 0.300 15 S C -0.943 173.683 174.600 0.044 0.000 1.087 15 S CA -0.670 57.534 58.200 0.007 0.000 0.965 15 S CB 1.945 65.124 63.200 -0.034 0.000 1.089 15 S HN 0.474 nan 8.310 nan 0.000 0.496 16 A N 1.155 124.015 122.820 0.067 0.000 2.413 16 A HA 0.831 5.151 4.320 -0.000 0.000 0.307 16 A C -1.488 176.210 177.584 0.188 0.000 1.087 16 A CA -0.627 51.502 52.037 0.154 0.000 0.750 16 A CB 1.075 20.233 19.000 0.264 0.000 1.296 16 A HN 0.673 nan 8.150 nan 0.000 0.423 17 L N 1.339 122.701 121.223 0.231 0.000 2.287 17 L HA 0.761 5.101 4.340 -0.000 0.000 0.287 17 L C -1.773 175.329 176.870 0.386 0.000 1.022 17 L CA -0.195 54.784 54.840 0.231 0.000 0.814 17 L CB 0.486 42.611 42.059 0.110 0.000 1.217 17 L HN 0.490 nan 8.230 nan 0.000 0.420 18 F N 4.909 124.881 119.950 0.038 0.000 2.411 18 F HA 0.503 5.030 4.527 -0.000 0.000 0.352 18 F C -0.159 175.662 175.800 0.035 0.000 1.123 18 F CA -0.749 57.279 58.000 0.046 0.000 1.044 18 F CB 1.907 40.941 39.000 0.056 0.000 1.135 18 F HN 0.100 nan 8.300 nan 0.000 0.461 19 V N 3.776 123.736 119.914 0.078 0.000 2.311 19 V HA 0.160 4.280 4.120 -0.000 0.000 0.275 19 V C -0.296 175.823 176.094 0.042 0.000 1.022 19 V CA -0.781 61.548 62.300 0.048 0.000 0.830 19 V CB 1.247 33.074 31.823 0.006 0.000 1.012 19 V HN 0.860 nan 8.190 nan 0.000 0.452 20 C N 5.906 125.242 119.300 0.060 0.000 2.227 20 C HA 0.345 4.805 4.460 -0.000 0.000 0.333 20 C C 0.735 175.731 174.990 0.009 0.000 1.145 20 C CA -0.466 58.582 59.018 0.050 0.000 1.643 20 C CB -1.883 25.890 27.740 0.056 0.000 2.185 20 C HN 1.015 nan 8.230 nan 0.000 0.497 21 D N 3.274 123.691 120.400 0.030 0.000 2.751 21 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 21 D C -0.047 176.253 176.300 0.001 0.000 1.149 21 D CA 0.875 54.891 54.000 0.027 0.000 0.682 21 D CB -1.111 39.678 40.800 -0.018 0.000 1.068 21 D HN 0.665 nan 8.370 nan 0.000 0.429 22 L N 0.686 121.945 121.223 0.061 0.000 2.384 22 L HA 0.099 4.439 4.340 -0.000 0.000 0.258 22 L C 1.041 178.073 176.870 0.271 0.000 1.266 22 L CA 0.290 55.211 54.840 0.136 0.000 1.162 22 L CB -0.051 42.036 42.059 0.047 0.000 1.375 22 L HN -0.039 nan 8.230 nan 0.000 0.420 23 Q N 0.199 120.232 119.800 0.388 0.000 2.248 23 Q HA 0.210 4.550 4.340 -0.000 0.000 0.263 23 Q C 0.621 176.852 176.000 0.384 0.000 1.007 23 Q CA -0.658 55.378 55.803 0.388 0.000 0.877 23 Q CB 1.920 30.887 28.738 0.382 0.000 1.315 23 Q HN 0.327 nan 8.270 nan 0.000 0.454 24 E N 0.718 121.050 120.200 0.219 0.000 2.077 24 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 24 E C 0.993 177.571 176.600 -0.036 0.000 0.989 24 E CA 1.167 57.639 56.400 0.121 0.000 0.800 24 E CB 0.154 29.907 29.700 0.089 0.000 0.746 24 E HN 0.261 nan 8.360 nan 0.000 0.452 25 K N -0.100 120.243 120.400 -0.096 0.000 2.504 25 K HA -0.041 4.279 4.320 -0.000 0.000 0.195 25 K C 1.036 177.406 176.600 -0.383 0.000 1.036 25 K CA 0.551 56.693 56.287 -0.241 0.000 0.984 25 K CB -0.045 32.288 32.500 -0.279 0.000 0.788 25 K HN 0.085 nan 8.250 nan 0.000 0.488 26 F N -0.243 119.542 119.950 -0.275 0.000 2.743 26 F HA 0.137 4.664 4.527 -0.000 0.000 0.297 26 F C 1.993 177.316 175.800 -0.795 0.000 1.131 26 F CA 0.161 57.929 58.000 -0.387 0.000 1.426 26 F CB -0.344 38.518 39.000 -0.231 0.000 1.116 26 F HN -0.028 nan 8.300 nan 0.000 0.583 27 A N 0.271 122.562 122.820 -0.883 0.000 1.892 27 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 27 A C 2.391 179.711 177.584 -0.439 0.000 1.188 27 A CA 2.478 53.869 52.037 -1.076 0.000 0.631 27 A CB -1.211 17.528 19.000 -0.435 0.000 0.822 27 A HN 0.390 nan 8.150 nan 0.000 0.447 28 S N -1.051 114.491 115.700 -0.263 0.000 2.489 28 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 28 S C 1.440 175.973 174.600 -0.112 0.000 0.995 28 S CA 0.973 59.088 58.200 -0.142 0.000 0.934 28 S CB -0.289 62.842 63.200 -0.116 0.000 0.771 28 S HN 0.605 nan 8.310 nan 0.000 0.522 29 N N 0.521 119.151 118.700 -0.117 0.000 2.407 29 N HA 0.273 5.013 4.740 -0.000 0.000 0.182 29 N C -0.164 175.336 175.510 -0.018 0.000 1.079 29 N CA 0.133 53.150 53.050 -0.054 0.000 0.882 29 N CB 0.312 38.783 38.487 -0.027 0.000 1.106 29 N HN 0.341 nan 8.380 nan 0.000 0.461 30 I N 2.662 123.239 120.570 0.012 0.000 2.416 30 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 30 I C 0.582 176.751 176.117 0.087 0.000 1.051 30 I CA -0.379 60.980 61.300 0.100 0.000 1.375 30 I CB 0.639 38.804 38.000 0.274 0.000 1.407 30 I HN -0.271 nan 8.210 nan 0.000 0.516 31 K N 6.332 126.734 120.400 0.003 0.000 2.451 31 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 31 K C -0.316 176.373 176.600 0.149 0.000 1.020 31 K CA -0.072 56.165 56.287 -0.083 0.000 1.008 31 K CB -0.078 32.271 32.500 -0.251 0.000 0.917 31 K HN 0.422 nan 8.250 nan 0.000 0.478 32 Y N 0.074 120.456 120.300 0.136 0.000 3.589 32 Y HA -0.287 4.263 4.550 -0.000 0.000 0.218 32 Y C 0.976 176.961 175.900 0.142 0.000 1.234 32 Y CA 0.278 58.458 58.100 0.133 0.000 1.576 32 Y CB -2.758 35.773 38.460 0.118 0.000 1.487 32 Y HN 0.664 nan 8.280 nan 0.000 0.616 33 F N 1.356 121.378 119.950 0.120 0.000 2.069 33 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 33 F C -0.172 175.684 175.800 0.095 0.000 1.113 33 F CA 1.967 60.026 58.000 0.097 0.000 1.214 33 F CB -1.182 37.862 39.000 0.073 0.000 0.978 33 F HN 0.023 nan 8.300 nan 0.000 0.474 34 P HA -0.183 nan 4.420 nan 0.000 0.215 34 P C 1.272 178.566 177.300 -0.009 0.000 1.157 34 P CA 2.075 65.209 63.100 0.057 0.000 0.874 34 P CB -0.026 31.745 31.700 0.119 0.000 0.790 35 E N -0.857 119.379 120.200 0.060 0.000 2.051 35 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 35 E C 1.928 178.513 176.600 -0.024 0.000 0.991 35 E CA 0.930 57.355 56.400 0.041 0.000 0.799 35 E CB -1.094 28.671 29.700 0.107 0.000 0.748 35 E HN 0.159 nan 8.360 nan 0.000 0.449 36 I N 0.372 120.916 120.570 -0.042 0.000 2.286 36 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 36 I C 1.710 177.720 176.117 -0.178 0.000 1.115 36 I CA 0.769 62.013 61.300 -0.094 0.000 1.392 36 I CB -0.103 37.854 38.000 -0.071 0.000 1.065 36 I HN 0.151 nan 8.210 nan 0.000 0.418 37 I N -0.074 120.324 120.570 -0.288 0.000 2.202 37 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 37 I C 2.463 178.503 176.117 -0.129 0.000 1.091 37 I CA 1.550 62.691 61.300 -0.265 0.000 1.368 37 I CB -1.796 36.005 38.000 -0.331 0.000 1.058 37 I HN 0.215 nan 8.210 nan 0.000 0.410 38 T N 0.600 115.099 114.554 -0.092 0.000 2.684 38 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 38 T C 1.884 176.553 174.700 -0.051 0.000 1.036 38 T CA 2.218 64.286 62.100 -0.054 0.000 1.148 38 T CB -0.434 68.415 68.868 -0.033 0.000 0.863 38 T HN 0.337 nan 8.240 nan 0.000 0.436 39 T N 1.697 116.219 114.554 -0.054 0.000 2.857 39 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 39 T C 2.444 177.117 174.700 -0.044 0.000 1.048 39 T CA 1.111 63.183 62.100 -0.046 0.000 1.139 39 T CB -0.320 68.522 68.868 -0.043 0.000 0.874 39 T HN 0.292 nan 8.240 nan 0.000 0.455 40 S N 1.246 116.914 115.700 -0.053 0.000 2.382 40 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 40 S C 2.109 176.686 174.600 -0.038 0.000 1.027 40 S CA 1.029 59.203 58.200 -0.043 0.000 0.991 40 S CB -0.220 62.945 63.200 -0.058 0.000 0.823 40 S HN 0.289 nan 8.310 nan 0.000 0.469 41 R N 1.889 122.362 120.500 -0.045 0.000 2.096 41 R HA 0.075 4.415 4.340 -0.000 0.000 0.235 41 R C 2.127 178.407 176.300 -0.033 0.000 1.127 41 R CA 1.368 57.447 56.100 -0.036 0.000 0.968 41 R CB -0.411 29.867 30.300 -0.037 0.000 0.861 41 R HN 0.323 nan 8.270 nan 0.000 0.440 42 R N -0.215 120.264 120.500 -0.036 0.000 2.091 42 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 42 R C 2.297 178.576 176.300 -0.035 0.000 1.136 42 R CA 1.800 57.878 56.100 -0.038 0.000 0.959 42 R CB -0.539 29.736 30.300 -0.041 0.000 0.856 42 R HN 0.223 nan 8.270 nan 0.000 0.437 43 L N 0.299 121.504 121.223 -0.029 0.000 2.109 43 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 43 L C 2.305 179.166 176.870 -0.015 0.000 1.086 43 L CA 0.735 55.562 54.840 -0.021 0.000 0.760 43 L CB -0.250 41.803 42.059 -0.012 0.000 0.910 43 L HN 0.145 nan 8.230 nan 0.000 0.437 44 I N 0.003 120.563 120.570 -0.015 0.000 2.163 44 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 44 I C 2.132 178.238 176.117 -0.018 0.000 1.085 44 I CA 1.566 62.857 61.300 -0.014 0.000 1.347 44 I CB -1.045 36.944 38.000 -0.019 0.000 1.044 44 I HN 0.314 nan 8.210 nan 0.000 0.408 45 D N 1.021 121.407 120.400 -0.023 0.000 2.097 45 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 45 D C 2.274 178.558 176.300 -0.026 0.000 0.989 45 D CA 1.608 55.593 54.000 -0.025 0.000 0.827 45 D CB -0.131 40.650 40.800 -0.031 0.000 0.966 45 D HN 0.303 nan 8.370 nan 0.000 0.456 46 A N 1.158 123.960 122.820 -0.031 0.000 1.908 46 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 46 A C 2.336 179.906 177.584 -0.024 0.000 1.181 46 A CA 2.434 54.450 52.037 -0.036 0.000 0.627 46 A CB -0.794 18.179 19.000 -0.045 0.000 0.818 46 A HN 0.243 nan 8.150 nan 0.000 0.445 47 A N -0.472 122.340 122.820 -0.014 0.000 1.902 47 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 47 A C 2.279 179.864 177.584 0.001 0.000 1.181 47 A CA 1.779 53.815 52.037 -0.002 0.000 0.623 47 A CB -0.517 18.489 19.000 0.009 0.000 0.818 47 A HN 0.558 nan 8.150 nan 0.000 0.443 48 R N -0.449 120.048 120.500 -0.005 0.000 2.073 48 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 48 R C 1.909 178.210 176.300 0.001 0.000 1.134 48 R CA 1.660 57.758 56.100 -0.004 0.000 0.952 48 R CB -0.332 29.962 30.300 -0.010 0.000 0.850 48 R HN 0.430 nan 8.270 nan 0.000 0.433 49 I N 1.328 121.896 120.570 -0.003 0.000 2.163 49 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 49 I C 2.002 178.132 176.117 0.021 0.000 1.085 49 I CA 1.503 62.805 61.300 0.004 0.000 1.347 49 I CB -0.810 37.186 38.000 -0.007 0.000 1.044 49 I HN 0.278 nan 8.210 nan 0.000 0.408 50 L N 0.249 121.483 121.223 0.018 0.000 2.629 50 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 50 L C 0.721 177.613 176.870 0.037 0.000 1.151 50 L CA -0.050 54.812 54.840 0.037 0.000 0.924 50 L CB -0.246 41.819 42.059 0.010 0.000 1.137 50 L HN 0.152 nan 8.230 nan 0.000 0.457 51 S N 0.586 116.303 115.700 0.028 0.000 3.682 51 S HA -0.169 4.301 4.470 -0.000 0.000 0.354 51 S C 0.264 174.881 174.600 0.028 0.000 1.034 51 S CA 0.417 58.633 58.200 0.026 0.000 1.084 51 S CB -1.715 61.503 63.200 0.029 0.000 0.903 51 S HN 0.336 nan 8.310 nan 0.000 0.470 52 I N 2.684 123.269 120.570 0.025 0.000 2.315 52 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 52 I C -1.781 174.360 176.117 0.041 0.000 1.006 52 I CA -2.368 58.951 61.300 0.032 0.000 1.265 52 I CB 0.911 38.926 38.000 0.025 0.000 1.387 52 I HN -0.052 nan 8.210 nan 0.000 0.475 53 P HA 0.026 nan 4.420 nan 0.000 0.263 53 P C -0.639 176.707 177.300 0.076 0.000 1.195 53 P CA 0.077 63.215 63.100 0.063 0.000 0.762 53 P CB 0.330 32.081 31.700 0.086 0.000 0.799 54 T N 4.446 119.020 114.554 0.033 0.000 2.797 54 T HA 0.509 4.859 4.350 -0.000 0.000 0.279 54 T C 0.127 174.785 174.700 -0.071 0.000 0.991 54 T CA -0.228 61.877 62.100 0.007 0.000 0.979 54 T CB 0.671 69.532 68.868 -0.011 0.000 0.943 54 T HN 0.141 nan 8.240 nan 0.000 0.444 55 I N 3.278 123.741 120.570 -0.177 0.000 2.406 55 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 55 I C -0.552 175.378 176.117 -0.310 0.000 0.999 55 I CA -0.590 60.505 61.300 -0.342 0.000 1.124 55 I CB 1.893 39.452 38.000 -0.735 0.000 1.289 55 I HN 0.352 nan 8.210 nan 0.000 0.441 56 V N 5.052 124.831 119.914 -0.225 0.000 2.495 56 V HA 0.681 4.801 4.120 -0.000 0.000 0.298 56 V C 0.023 176.067 176.094 -0.084 0.000 1.031 56 V CA -0.600 61.618 62.300 -0.136 0.000 0.871 56 V CB 1.947 33.705 31.823 -0.110 0.000 0.988 56 V HN 0.833 nan 8.190 nan 0.000 0.432 57 T N 1.336 115.886 114.554 -0.007 0.000 2.932 57 T HA 0.805 5.155 4.350 -0.000 0.000 0.289 57 T C -0.761 173.993 174.700 0.090 0.000 1.039 57 T CA -0.845 61.299 62.100 0.073 0.000 1.024 57 T CB 2.342 71.274 68.868 0.107 0.000 1.090 57 T HN 0.639 nan 8.240 nan 0.000 0.496 58 E N 0.632 120.908 120.200 0.126 0.000 2.272 58 E HA 0.366 4.716 4.350 -0.000 0.000 0.269 58 E C -1.242 175.466 176.600 0.180 0.000 0.877 58 E CA -0.829 55.663 56.400 0.153 0.000 0.755 58 E CB 2.490 32.285 29.700 0.158 0.000 1.192 58 E HN 0.648 nan 8.360 nan 0.000 0.422 59 Q N 2.026 121.962 119.800 0.226 0.000 2.278 59 Q HA 0.156 4.496 4.340 -0.000 0.000 0.257 59 Q C -1.255 174.948 176.000 0.338 0.000 0.928 59 Q CA -0.368 55.610 55.803 0.291 0.000 0.932 59 Q CB 0.344 29.272 28.738 0.317 0.000 1.221 59 Q HN 0.540 nan 8.270 nan 0.000 0.434 60 Y N 4.090 124.447 120.300 0.095 0.000 2.976 60 Y HA -0.237 4.313 4.550 0.000 0.000 0.204 60 Y C -1.820 174.081 175.900 0.003 0.000 1.257 60 Y CA 0.659 58.787 58.100 0.048 0.000 0.856 60 Y CB -0.876 37.611 38.460 0.043 0.000 1.222 60 Y HN 0.764 nan 8.280 nan 0.000 0.442 61 P HA -0.231 nan 4.420 nan 0.000 0.221 61 P C 1.614 178.785 177.300 -0.216 0.000 1.145 61 P CA 1.829 64.863 63.100 -0.110 0.000 0.795 61 P CB 0.214 31.839 31.700 -0.123 0.000 0.775 62 K N 0.050 120.382 120.400 -0.113 0.000 2.097 62 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 62 K C 1.961 178.534 176.600 -0.045 0.000 1.050 62 K CA 2.293 58.528 56.287 -0.087 0.000 0.938 62 K CB -1.461 31.005 32.500 -0.057 0.000 0.718 62 K HN 0.159 nan 8.250 nan 0.000 0.442 63 G N 1.046 109.860 108.800 0.024 0.000 2.510 63 G HA2 0.066 4.026 3.960 -0.000 0.000 0.212 63 G HA3 0.066 4.026 3.960 -0.000 0.000 0.212 63 G C 1.528 176.391 174.900 -0.062 0.000 1.151 63 G CA -0.073 45.036 45.100 0.015 0.000 0.817 63 G HN 0.209 nan 8.290 nan 0.000 0.534 64 L N 0.602 121.796 121.223 -0.048 0.000 2.607 64 L HA 0.363 4.703 4.340 -0.000 0.000 0.228 64 L C 1.356 178.176 176.870 -0.083 0.000 1.123 64 L CA 0.261 55.024 54.840 -0.129 0.000 0.890 64 L CB -0.324 41.712 42.059 -0.037 0.000 1.103 64 L HN 0.384 nan 8.230 nan 0.000 0.468 65 G N -0.310 108.425 108.800 -0.109 0.000 2.795 65 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.664 65 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.664 65 G C -0.645 174.167 174.900 -0.148 0.000 1.381 65 G CA -0.844 44.178 45.100 -0.130 0.000 0.853 65 G HN 0.150 nan 8.290 nan 0.000 0.545 66 H N -0.222 118.891 119.070 0.072 0.000 2.495 66 H HA 0.507 5.063 4.556 0.000 0.000 0.350 66 H C 1.008 176.393 175.328 0.095 0.000 1.202 66 H CA 0.437 56.529 56.048 0.072 0.000 1.322 66 H CB 0.619 30.407 29.762 0.043 0.000 1.544 66 H HN 0.662 nan 8.280 nan 0.000 0.565 67 T N 1.607 116.298 114.554 0.228 0.000 2.891 67 T HA -0.015 4.335 4.350 -0.000 0.000 0.296 67 T C 0.657 175.445 174.700 0.146 0.000 1.025 67 T CA -0.215 61.980 62.100 0.158 0.000 1.149 67 T CB -0.019 68.905 68.868 0.092 0.000 1.007 67 T HN 0.216 nan 8.240 nan 0.000 0.528 68 V N 7.802 127.810 119.914 0.157 0.000 2.584 68 V HA -0.029 4.091 4.120 -0.000 0.000 0.303 68 V C -0.992 175.152 176.094 0.083 0.000 1.035 68 V CA -0.835 61.551 62.300 0.143 0.000 1.172 68 V CB 0.488 32.405 31.823 0.158 0.000 0.896 68 V HN 0.794 nan 8.190 nan 0.000 0.486 69 P HA -0.166 nan 4.420 nan 0.000 0.216 69 P C 1.744 179.059 177.300 0.025 0.000 1.157 69 P CA 1.741 64.867 63.100 0.043 0.000 0.880 69 P CB -0.039 31.688 31.700 0.044 0.000 0.791 70 T N -0.428 114.141 114.554 0.025 0.000 2.737 70 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 70 T C 1.742 176.439 174.700 -0.004 0.000 1.040 70 T CA 1.210 63.314 62.100 0.007 0.000 1.142 70 T CB -0.905 67.965 68.868 0.002 0.000 0.861 70 T HN 0.092 nan 8.240 nan 0.000 0.456 71 L N 0.275 121.497 121.223 -0.002 0.000 2.023 71 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 71 L C 2.754 179.618 176.870 -0.010 0.000 1.073 71 L CA 1.293 56.127 54.840 -0.010 0.000 0.745 71 L CB -0.518 41.536 42.059 -0.008 0.000 0.900 71 L HN 0.139 nan 8.230 nan 0.000 0.435 72 K N 0.508 120.906 120.400 -0.003 0.000 2.059 72 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 72 K C 1.919 178.508 176.600 -0.019 0.000 1.050 72 K CA 1.916 58.195 56.287 -0.014 0.000 0.927 72 K CB -0.229 32.266 32.500 -0.010 0.000 0.714 72 K HN 0.381 nan 8.250 nan 0.000 0.447 73 E N -0.750 119.442 120.200 -0.012 0.000 2.331 73 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 73 E C 1.749 178.339 176.600 -0.017 0.000 1.008 73 E CA 0.835 57.227 56.400 -0.013 0.000 0.843 73 E CB -0.003 29.692 29.700 -0.008 0.000 0.761 73 E HN 0.452 nan 8.360 nan 0.000 0.507 74 G N 0.140 108.929 108.800 -0.018 0.000 2.887 74 G HA2 0.106 4.066 3.960 -0.000 0.000 0.211 74 G HA3 0.106 4.066 3.960 -0.000 0.000 0.211 74 G C 0.508 175.395 174.900 -0.022 0.000 1.152 74 G CA -0.369 44.719 45.100 -0.020 0.000 0.769 74 G HN -0.006 nan 8.290 nan 0.000 0.541 75 L N 1.590 122.797 121.223 -0.027 0.000 2.456 75 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 75 L C 1.134 177.986 176.870 -0.030 0.000 1.189 75 L CA -0.747 54.073 54.840 -0.033 0.000 0.846 75 L CB 0.822 42.853 42.059 -0.045 0.000 1.111 75 L HN 0.120 nan 8.230 nan 0.000 0.475 76 A N 2.191 124.994 122.820 -0.028 0.000 2.466 76 A HA 0.060 4.380 4.320 -0.000 0.000 0.238 76 A C 1.332 178.898 177.584 -0.030 0.000 1.074 76 A CA 0.099 52.122 52.037 -0.023 0.000 0.774 76 A CB 0.122 19.112 19.000 -0.017 0.000 1.015 76 A HN 0.972 nan 8.150 nan 0.000 0.498 77 E N 1.133 121.319 120.200 -0.024 0.000 2.136 77 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 77 E C 0.200 176.779 176.600 -0.035 0.000 1.019 77 E CA 1.944 58.328 56.400 -0.027 0.000 0.819 77 E CB -0.221 29.468 29.700 -0.019 0.000 0.739 77 E HN 0.585 nan 8.360 nan 0.000 0.458 78 N N 0.699 119.378 118.700 -0.035 0.000 2.480 78 N HA 0.098 4.838 4.740 -0.000 0.000 0.281 78 N C -1.129 174.344 175.510 -0.061 0.000 1.381 78 N CA 0.005 53.029 53.050 -0.043 0.000 0.903 78 N CB 1.349 39.820 38.487 -0.026 0.000 1.274 78 N HN 0.032 nan 8.380 nan 0.000 0.505 79 T N 3.538 118.048 114.554 -0.074 0.000 2.817 79 T HA 0.140 4.490 4.350 -0.000 0.000 0.295 79 T C -2.113 172.479 174.700 -0.180 0.000 0.958 79 T CA -0.527 61.511 62.100 -0.103 0.000 1.157 79 T CB 0.794 69.609 68.868 -0.088 0.000 0.898 79 T HN 0.169 nan 8.240 nan 0.000 0.536 80 P HA 0.340 nan 4.420 nan 0.000 0.280 80 P C -0.883 175.995 177.300 -0.703 0.000 1.244 80 P CA -0.562 62.221 63.100 -0.529 0.000 0.784 80 P CB 0.688 31.992 31.700 -0.661 0.000 0.913 81 I N 3.693 123.869 120.570 -0.657 0.000 2.355 81 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 81 I C -0.196 175.635 176.117 -0.476 0.000 0.999 81 I CA -0.815 60.207 61.300 -0.464 0.000 1.163 81 I CB 0.057 37.935 38.000 -0.203 0.000 1.316 81 I HN 0.154 nan 8.210 nan 0.000 0.454 82 F N 4.647 124.585 119.950 -0.020 0.000 2.458 82 F HA 0.369 4.896 4.527 -0.000 0.000 0.336 82 F C 0.732 176.543 175.800 0.018 0.000 1.114 82 F CA -1.121 56.875 58.000 -0.007 0.000 0.987 82 F CB 1.075 40.061 39.000 -0.023 0.000 1.130 82 F HN 0.444 nan 8.300 nan 0.000 0.458 83 D N 2.508 123.036 120.400 0.214 0.000 2.283 83 D HA 0.461 5.101 4.640 -0.000 0.000 0.248 83 D C -0.855 175.521 176.300 0.127 0.000 1.072 83 D CA -0.568 53.519 54.000 0.145 0.000 0.929 83 D CB 2.067 42.925 40.800 0.095 0.000 1.182 83 D HN 0.743 nan 8.370 nan 0.000 0.433 84 K N -1.563 118.912 120.400 0.124 0.000 2.555 84 K HA 0.466 4.786 4.320 -0.000 0.000 0.279 84 K C -0.105 176.591 176.600 0.160 0.000 0.986 84 K CA -0.839 55.516 56.287 0.113 0.000 0.880 84 K CB 1.466 34.036 32.500 0.117 0.000 1.474 84 K HN 0.395 nan 8.250 nan 0.000 0.433 85 T N -2.659 111.976 114.554 0.135 0.000 2.964 85 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 85 T C 0.385 175.094 174.700 0.015 0.000 1.000 85 T CA 0.015 62.229 62.100 0.190 0.000 0.992 85 T CB 0.053 69.049 68.868 0.214 0.000 1.087 85 T HN 0.526 nan 8.240 nan 0.000 0.489 86 K N 0.591 120.975 120.400 -0.026 0.000 2.382 86 K HA 0.238 4.558 4.320 -0.000 0.000 0.275 86 K C 0.269 176.877 176.600 0.013 0.000 1.009 86 K CA -0.454 55.761 56.287 -0.119 0.000 0.970 86 K CB 0.193 32.668 32.500 -0.041 0.000 0.934 86 K HN -0.003 nan 8.250 nan 0.000 0.479 87 F N 0.919 120.896 119.950 0.044 0.000 2.146 87 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 87 F C 1.629 177.449 175.800 0.034 0.000 1.096 87 F CA 0.603 58.619 58.000 0.027 0.000 1.275 87 F CB -0.832 38.166 39.000 -0.003 0.000 1.008 87 F HN 0.417 nan 8.300 nan 0.000 0.480 88 S N 0.337 116.163 115.700 0.209 0.000 2.549 88 S HA 0.098 4.568 4.470 -0.000 0.000 0.279 88 S C 1.142 175.832 174.600 0.150 0.000 1.321 88 S CA -0.519 57.774 58.200 0.155 0.000 1.054 88 S CB 0.523 63.798 63.200 0.126 0.000 0.899 88 S HN 0.231 nan 8.310 nan 0.000 0.497 89 M N 2.945 122.653 119.600 0.181 0.000 2.557 89 M HA 0.028 4.508 4.480 -0.000 0.000 0.259 89 M C 0.623 177.060 176.300 0.229 0.000 1.086 89 M CA 0.247 55.678 55.300 0.217 0.000 1.096 89 M CB -0.345 32.455 32.600 0.334 0.000 1.424 89 M HN 0.531 nan 8.290 nan 0.000 0.488 90 C N 3.565 122.979 119.300 0.190 0.000 2.485 90 C HA 0.321 4.781 4.460 -0.000 0.000 0.408 90 C C 0.810 175.847 174.990 0.078 0.000 1.034 90 C CA -1.177 57.930 59.018 0.149 0.000 1.267 90 C CB -2.500 25.306 27.740 0.110 0.000 1.703 90 C HN 0.347 nan 8.230 nan 0.000 0.530 91 I N -0.227 120.370 120.570 0.045 0.000 2.910 91 I HA 0.490 4.660 4.170 -0.000 0.000 0.310 91 I C -2.083 173.989 176.117 -0.075 0.000 1.043 91 I CA -2.624 58.664 61.300 -0.019 0.000 1.053 91 I CB 0.982 38.960 38.000 -0.036 0.000 1.242 91 I HN -0.040 nan 8.210 nan 0.000 0.452 92 P HA -0.121 nan 4.420 nan 0.000 0.217 92 P C -1.504 175.684 177.300 -0.187 0.000 1.158 92 P CA 2.244 65.280 63.100 -0.108 0.000 0.887 92 P CB -1.369 30.273 31.700 -0.096 0.000 0.792 93 P HA -0.085 nan 4.420 nan 0.000 0.228 93 P C 1.090 178.086 177.300 -0.506 0.000 1.151 93 P CA 1.631 64.347 63.100 -0.640 0.000 0.770 93 P CB -0.770 30.033 31.700 -1.495 0.000 0.786 94 T N -5.396 109.004 114.554 -0.257 0.000 3.040 94 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 94 T C 1.500 176.253 174.700 0.089 0.000 1.058 94 T CA -0.041 62.051 62.100 -0.012 0.000 0.988 94 T CB -0.367 68.561 68.868 0.101 0.000 0.993 94 T HN 0.059 nan 8.240 nan 0.000 0.519 95 E N 1.397 121.611 120.200 0.023 0.000 2.106 95 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 95 E C 1.468 178.098 176.600 0.051 0.000 0.984 95 E CA 1.237 57.662 56.400 0.042 0.000 0.806 95 E CB -0.028 29.677 29.700 0.009 0.000 0.750 95 E HN 0.479 nan 8.360 nan 0.000 0.458 96 D N -0.187 120.238 120.400 0.041 0.000 2.183 96 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 96 D C 1.860 178.204 176.300 0.074 0.000 0.969 96 D CA 0.996 55.024 54.000 0.048 0.000 0.842 96 D CB -0.263 40.559 40.800 0.037 0.000 0.957 96 D HN 0.065 nan 8.370 nan 0.000 0.484 97 T N 1.089 115.709 114.554 0.110 0.000 2.746 97 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 97 T C 2.198 176.985 174.700 0.144 0.000 1.039 97 T CA 0.589 62.777 62.100 0.147 0.000 1.142 97 T CB -0.208 68.791 68.868 0.218 0.000 0.866 97 T HN 0.130 nan 8.240 nan 0.000 0.444 98 L N 0.415 121.727 121.223 0.148 0.000 2.093 98 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 98 L C 2.605 179.507 176.870 0.054 0.000 1.085 98 L CA 1.228 56.124 54.840 0.092 0.000 0.755 98 L CB -0.479 41.628 42.059 0.080 0.000 0.904 98 L HN 0.203 nan 8.230 nan 0.000 0.435 99 K N 0.276 120.707 120.400 0.053 0.000 2.211 99 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 99 K C 1.911 178.533 176.600 0.036 0.000 1.047 99 K CA 1.229 57.538 56.287 0.037 0.000 0.935 99 K CB 0.010 32.530 32.500 0.034 0.000 0.728 99 K HN 0.310 nan 8.250 nan 0.000 0.452 100 K N 0.398 120.826 120.400 0.047 0.000 2.356 100 K HA 0.020 4.340 4.320 -0.000 0.000 0.195 100 K C 0.595 177.219 176.600 0.040 0.000 1.037 100 K CA 0.250 56.563 56.287 0.043 0.000 1.014 100 K CB 0.651 33.182 32.500 0.051 0.000 0.815 100 K HN 0.018 nan 8.250 nan 0.000 0.507 101 V N -2.077 117.861 119.914 0.041 0.000 3.019 101 V HA 0.273 4.393 4.120 -0.000 0.000 0.317 101 V C 0.239 176.345 176.094 0.020 0.000 1.094 101 V CA -0.830 61.489 62.300 0.033 0.000 1.000 101 V CB 1.936 33.784 31.823 0.042 0.000 1.060 101 V HN -0.024 nan 8.190 nan 0.000 0.443 102 Q N 0.413 120.226 119.800 0.020 0.000 2.353 102 Q HA 0.388 4.728 4.340 -0.000 0.000 0.240 102 Q C -0.200 175.820 176.000 0.033 0.000 0.868 102 Q CA 0.148 55.964 55.803 0.022 0.000 0.944 102 Q CB 0.618 29.372 28.738 0.026 0.000 1.104 102 Q HN 0.826 nan 8.270 nan 0.000 0.531 103 N N 0.252 118.974 118.700 0.037 0.000 2.238 103 N HA 0.378 5.118 4.740 -0.000 0.000 0.302 103 N C -1.431 174.097 175.510 0.029 0.000 1.072 103 N CA -0.270 52.830 53.050 0.083 0.000 0.792 103 N CB 2.974 41.514 38.487 0.088 0.000 1.425 103 N HN -0.200 nan 8.380 nan 0.000 0.478 104 V N 2.722 122.660 119.914 0.041 0.000 2.487 104 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 104 V C -0.106 176.027 176.094 0.066 0.000 1.028 104 V CA -0.799 61.465 62.300 -0.060 0.000 0.860 104 V CB 1.810 33.429 31.823 -0.340 0.000 0.991 104 V HN 0.500 nan 8.190 nan 0.000 0.427 105 I N 5.780 126.385 120.570 0.059 0.000 2.342 105 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 105 I C -0.362 175.816 176.117 0.101 0.000 1.010 105 I CA -0.491 60.857 61.300 0.080 0.000 1.308 105 I CB 1.289 39.310 38.000 0.035 0.000 1.400 105 I HN 0.373 nan 8.210 nan 0.000 0.488 106 L N 8.907 130.186 121.223 0.093 0.000 2.349 106 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 106 L C -0.387 176.537 176.870 0.090 0.000 0.996 106 L CA -0.549 54.356 54.840 0.108 0.000 0.825 106 L CB 1.591 43.697 42.059 0.078 0.000 1.243 106 L HN 0.412 nan 8.230 nan 0.000 0.412 107 V N 2.616 122.585 119.914 0.092 0.000 2.960 107 V HA 1.137 5.257 4.120 -0.000 0.000 0.315 107 V C 0.091 176.218 176.094 0.054 0.000 1.087 107 V CA 0.244 62.581 62.300 0.062 0.000 0.982 107 V CB 1.119 32.962 31.823 0.035 0.000 1.039 107 V HN 1.324 nan 8.190 nan 0.000 0.437 108 G N 2.143 110.963 108.800 0.033 0.000 2.298 108 G HA2 0.211 4.171 3.960 -0.000 0.000 0.309 108 G HA3 0.211 4.171 3.960 -0.000 0.000 0.309 108 G C -1.101 173.793 174.900 -0.009 0.000 1.279 108 G CA -0.294 44.810 45.100 0.006 0.000 1.042 108 G HN 2.037 nan 8.290 nan 0.000 0.480 109 I N -3.660 116.868 120.570 -0.069 0.000 3.145 109 I HA 0.930 5.100 4.170 -0.000 0.000 0.313 109 I C -0.141 175.853 176.117 -0.204 0.000 1.122 109 I CA -0.884 60.339 61.300 -0.129 0.000 0.987 109 I CB 2.181 40.069 38.000 -0.186 0.000 1.236 109 I HN 0.774 nan 8.210 nan 0.000 0.453 110 E N 1.313 121.387 120.200 -0.210 0.000 2.309 110 E HA -0.151 4.199 4.350 -0.000 0.000 0.250 110 E C 0.658 177.144 176.600 -0.190 0.000 1.120 110 E CA 0.685 56.928 56.400 -0.263 0.000 0.730 110 E CB -1.415 28.093 29.700 -0.321 0.000 1.271 110 E HN 0.827 nan 8.360 nan 0.000 0.396 111 A N 1.094 123.882 122.820 -0.055 0.000 1.903 111 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 111 A C 1.767 179.308 177.584 -0.072 0.000 1.191 111 A CA 2.122 54.124 52.037 -0.059 0.000 0.638 111 A CB -0.640 18.281 19.000 -0.131 0.000 0.823 111 A HN 0.701 nan 8.150 nan 0.000 0.451 112 H N -2.189 116.777 119.070 -0.173 0.000 2.539 112 H HA 0.384 4.940 4.556 -0.000 0.000 0.269 112 H C 0.998 176.237 175.328 -0.148 0.000 0.980 112 H CA 0.936 56.895 56.048 -0.148 0.000 1.152 112 H CB -0.590 29.108 29.762 -0.107 0.000 1.407 112 H HN 0.289 nan 8.280 nan 0.000 0.564 113 V N -0.221 119.350 119.914 -0.572 0.000 4.535 113 V HA -0.047 4.073 4.120 -0.000 0.000 0.173 113 V C 2.434 178.357 176.094 -0.286 0.000 1.036 113 V CA 0.508 62.485 62.300 -0.538 0.000 1.412 113 V CB -0.494 30.832 31.823 -0.828 0.000 1.991 113 V HN 0.369 nan 8.190 nan 0.000 0.469 114 C N 0.729 119.879 119.300 -0.250 0.000 2.429 114 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 114 C C 2.770 177.741 174.990 -0.033 0.000 1.262 114 C CA 1.055 60.042 59.018 -0.051 0.000 1.733 114 C CB -0.717 27.012 27.740 -0.017 0.000 2.010 114 C HN 0.505 nan 8.230 nan 0.000 0.483 115 V N 0.684 120.553 119.914 -0.076 0.000 2.358 115 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 115 V C 2.328 178.366 176.094 -0.093 0.000 1.047 115 V CA 1.851 64.125 62.300 -0.042 0.000 1.035 115 V CB -0.764 31.044 31.823 -0.025 0.000 0.658 115 V HN 0.491 nan 8.190 nan 0.000 0.452 116 L N -0.031 121.089 121.223 -0.171 0.000 2.027 116 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 116 L C 2.518 179.135 176.870 -0.421 0.000 1.074 116 L CA 1.900 56.537 54.840 -0.338 0.000 0.745 116 L CB -0.751 41.102 42.059 -0.342 0.000 0.898 116 L HN 0.235 nan 8.230 nan 0.000 0.433 117 Q N -0.790 118.902 119.800 -0.181 0.000 2.119 117 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 117 Q C 2.162 178.189 176.000 0.045 0.000 0.972 117 Q CA 2.010 57.811 55.803 -0.003 0.000 0.847 117 Q CB -0.838 27.975 28.738 0.124 0.000 0.903 117 Q HN 0.542 nan 8.270 nan 0.000 0.433 118 T N 0.976 115.548 114.554 0.030 0.000 2.652 118 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 118 T C 1.922 176.637 174.700 0.025 0.000 1.039 118 T CA 1.968 64.105 62.100 0.061 0.000 1.153 118 T CB -0.432 68.492 68.868 0.093 0.000 0.863 118 T HN 0.342 nan 8.240 nan 0.000 0.428 119 T N 1.250 115.783 114.554 -0.034 0.000 2.635 119 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 119 T C 1.729 176.476 174.700 0.079 0.000 1.040 119 T CA 1.343 63.423 62.100 -0.033 0.000 1.156 119 T CB -0.559 68.247 68.868 -0.104 0.000 0.863 119 T HN 0.314 nan 8.240 nan 0.000 0.430 120 Y N 1.904 122.214 120.300 0.017 0.000 2.114 120 Y HA -0.128 4.422 4.550 -0.000 0.000 0.282 120 Y C 2.509 178.415 175.900 0.010 0.000 1.165 120 Y CA 0.457 58.566 58.100 0.016 0.000 1.148 120 Y CB -1.050 37.426 38.460 0.027 0.000 0.972 120 Y HN 0.225 nan 8.280 nan 0.000 0.504 121 D N -0.371 120.140 120.400 0.185 0.000 2.117 121 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 121 D C 2.411 178.746 176.300 0.057 0.000 0.987 121 D CA 0.979 55.041 54.000 0.104 0.000 0.829 121 D CB -0.470 40.386 40.800 0.093 0.000 0.961 121 D HN 0.263 nan 8.370 nan 0.000 0.460 122 L N 0.043 121.285 121.223 0.033 0.000 2.093 122 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 122 L C 2.471 179.339 176.870 -0.003 0.000 1.085 122 L CA 0.593 55.423 54.840 -0.018 0.000 0.755 122 L CB -0.301 41.709 42.059 -0.081 0.000 0.904 122 L HN 0.041 nan 8.230 nan 0.000 0.435 123 L N -0.593 120.646 121.223 0.026 0.000 2.093 123 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 123 L C 2.488 179.369 176.870 0.018 0.000 1.085 123 L CA 1.139 55.993 54.840 0.023 0.000 0.755 123 L CB -0.436 41.656 42.059 0.054 0.000 0.904 123 L HN 0.263 nan 8.230 nan 0.000 0.435 124 E N 0.048 120.264 120.200 0.027 0.000 2.153 124 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 124 E C 2.127 178.733 176.600 0.009 0.000 0.988 124 E CA 0.910 57.318 56.400 0.014 0.000 0.811 124 E CB 0.012 29.724 29.700 0.020 0.000 0.746 124 E HN 0.400 nan 8.360 nan 0.000 0.466 125 R N -0.852 119.653 120.500 0.010 0.000 2.323 125 R HA 0.028 4.368 4.340 -0.000 0.000 0.198 125 R C 1.164 177.464 176.300 0.001 0.000 0.988 125 R CA 0.551 56.654 56.100 0.005 0.000 1.041 125 R CB 0.428 30.730 30.300 0.005 0.000 0.926 125 R HN 0.271 nan 8.270 nan 0.000 0.476 126 G N 0.386 109.186 108.800 -0.001 0.000 2.175 126 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 126 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 126 G C 0.015 174.912 174.900 -0.006 0.000 0.982 126 G CA -0.438 44.660 45.100 -0.002 0.000 0.641 126 G HN 0.122 nan 8.290 nan 0.000 0.527 127 L N 0.853 122.067 121.223 -0.014 0.000 2.417 127 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 127 L C 0.758 177.612 176.870 -0.027 0.000 1.158 127 L CA -0.498 54.329 54.840 -0.021 0.000 0.819 127 L CB 0.561 42.590 42.059 -0.050 0.000 1.112 127 L HN 0.266 nan 8.230 nan 0.000 0.458 128 N N 0.668 119.360 118.700 -0.013 0.000 2.499 128 N HA 0.425 5.165 4.740 -0.000 0.000 0.281 128 N C -1.283 174.174 175.510 -0.089 0.000 1.098 128 N CA -0.556 52.459 53.050 -0.057 0.000 0.979 128 N CB 1.502 39.992 38.487 0.005 0.000 1.121 128 N HN 0.152 nan 8.380 nan 0.000 0.466 129 V N 2.117 121.898 119.914 -0.223 0.000 2.448 129 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 129 V C -0.936 174.957 176.094 -0.334 0.000 1.025 129 V CA -0.779 61.423 62.300 -0.165 0.000 0.859 129 V CB 1.054 32.821 31.823 -0.093 0.000 0.988 129 V HN 0.730 nan 8.190 nan 0.000 0.431 130 H N 2.596 121.646 119.070 -0.034 0.000 2.673 130 H HA 0.506 5.062 4.556 0.000 0.000 0.293 130 H C -0.400 174.913 175.328 -0.025 0.000 1.065 130 H CA -0.538 55.492 56.048 -0.030 0.000 1.236 130 H CB 1.352 31.096 29.762 -0.030 0.000 1.389 130 H HN 0.428 nan 8.280 nan 0.000 0.481 131 V N 4.308 124.242 119.914 0.033 0.000 2.408 131 V HA 0.052 4.172 4.120 -0.000 0.000 0.267 131 V C 0.296 176.383 176.094 -0.013 0.000 1.047 131 V CA -0.645 61.673 62.300 0.030 0.000 0.937 131 V CB 0.978 32.829 31.823 0.048 0.000 0.999 131 V HN 0.514 nan 8.190 nan 0.000 0.472 132 V N 6.976 126.897 119.914 0.011 0.000 2.313 132 V HA 0.025 4.145 4.120 -0.000 0.000 0.252 132 V C 1.350 177.416 176.094 -0.047 0.000 1.112 132 V CA 0.322 62.607 62.300 -0.026 0.000 0.984 132 V CB 0.792 32.614 31.823 -0.002 0.000 1.157 132 V HN 0.882 nan 8.190 nan 0.000 0.493 133 V N 1.625 121.427 119.914 -0.187 0.000 2.490 133 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 133 V C 1.806 177.853 176.094 -0.079 0.000 1.061 133 V CA 1.955 64.055 62.300 -0.334 0.000 1.064 133 V CB -0.596 30.694 31.823 -0.888 0.000 0.670 133 V HN 0.855 nan 8.190 nan 0.000 0.461 134 D N 1.277 121.625 120.400 -0.088 0.000 2.363 134 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 134 D C 1.257 177.547 176.300 -0.017 0.000 1.020 134 D CA 1.035 55.003 54.000 -0.053 0.000 0.892 134 D CB 0.329 41.081 40.800 -0.079 0.000 0.900 134 D HN 0.661 nan 8.370 nan 0.000 0.531 135 A N -0.088 122.738 122.820 0.009 0.000 2.609 135 A HA 0.460 4.780 4.320 -0.000 0.000 0.286 135 A C -0.153 177.461 177.584 0.050 0.000 1.138 135 A CA -0.359 51.685 52.037 0.011 0.000 0.960 135 A CB 0.860 19.857 19.000 -0.005 0.000 1.208 135 A HN 0.074 nan 8.150 nan 0.000 0.541 136 V N -0.218 119.769 119.914 0.123 0.000 2.638 136 V HA 0.775 4.895 4.120 -0.000 0.000 0.306 136 V C -0.186 176.033 176.094 0.208 0.000 1.052 136 V CA -0.197 62.205 62.300 0.170 0.000 0.885 136 V CB 1.720 33.701 31.823 0.263 0.000 0.999 136 V HN 0.322 nan 8.190 nan 0.000 0.424 137 S N 2.575 118.346 115.700 0.118 0.000 2.752 137 S HA 0.874 5.344 4.470 -0.000 0.000 0.284 137 S C -1.062 173.573 174.600 0.058 0.000 1.189 137 S CA -0.310 57.957 58.200 0.111 0.000 0.835 137 S CB 2.320 65.632 63.200 0.187 0.000 1.192 137 S HN 0.745 nan 8.310 nan 0.000 0.506 138 S N 0.031 115.764 115.700 0.055 0.000 2.651 138 S HA 0.465 4.935 4.470 -0.000 0.000 0.279 138 S C 0.547 175.154 174.600 0.012 0.000 1.148 138 S CA -0.786 57.443 58.200 0.050 0.000 0.837 138 S CB 1.712 64.906 63.200 -0.010 0.000 1.138 138 S HN 0.728 nan 8.310 nan 0.000 0.478 139 R N 0.954 121.468 120.500 0.023 0.000 2.096 139 R HA 0.016 4.356 4.340 -0.000 0.000 0.235 139 R C 0.739 176.966 176.300 -0.122 0.000 1.127 139 R CA 1.372 57.457 56.100 -0.025 0.000 0.968 139 R CB -0.174 30.139 30.300 0.021 0.000 0.861 139 R HN 0.476 nan 8.270 nan 0.000 0.440 140 S N -0.720 114.898 115.700 -0.135 0.000 2.451 140 S HA 0.132 4.602 4.470 -0.000 0.000 0.301 140 S C 0.276 174.808 174.600 -0.114 0.000 1.116 140 S CA -0.676 57.433 58.200 -0.151 0.000 1.093 140 S CB 1.101 64.225 63.200 -0.126 0.000 1.017 140 S HN 0.416 nan 8.310 nan 0.000 0.482 141 H N 2.763 121.831 119.070 -0.004 0.000 2.353 141 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 141 H C 1.957 177.308 175.328 0.038 0.000 1.103 141 H CA 2.396 58.466 56.048 0.036 0.000 1.293 141 H CB 0.016 29.807 29.762 0.048 0.000 1.372 141 H HN 0.610 nan 8.280 nan 0.000 0.501 142 T N 0.239 114.885 114.554 0.154 0.000 2.746 142 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 142 T C 1.427 176.227 174.700 0.166 0.000 1.039 142 T CA 1.492 63.700 62.100 0.181 0.000 1.142 142 T CB -0.238 68.705 68.868 0.124 0.000 0.866 142 T HN 0.378 nan 8.240 nan 0.000 0.444 143 D N 0.648 121.008 120.400 -0.066 0.000 2.117 143 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 143 D C 2.249 178.425 176.300 -0.207 0.000 0.987 143 D CA 0.855 54.681 54.000 -0.290 0.000 0.829 143 D CB -0.271 39.978 40.800 -0.919 0.000 0.961 143 D HN 0.296 nan 8.370 nan 0.000 0.460 144 R N -0.055 120.338 120.500 -0.178 0.000 2.066 144 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 144 R C 2.362 178.396 176.300 -0.443 0.000 1.131 144 R CA 1.155 57.070 56.100 -0.308 0.000 0.955 144 R CB -0.322 29.884 30.300 -0.155 0.000 0.851 144 R HN 0.321 nan 8.270 nan 0.000 0.432 145 H N -0.463 118.489 119.070 -0.197 0.000 2.290 145 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 145 H C 1.612 176.791 175.328 -0.248 0.000 1.087 145 H CA 2.241 58.193 56.048 -0.160 0.000 1.291 145 H CB -0.157 29.518 29.762 -0.144 0.000 1.369 145 H HN 0.218 nan 8.280 nan 0.000 0.492 146 F N 0.446 120.396 119.950 0.001 0.000 2.558 146 F HA 0.062 4.589 4.527 0.001 0.000 0.298 146 F C 2.753 178.517 175.800 -0.061 0.000 1.119 146 F CA 0.613 58.604 58.000 -0.016 0.000 1.451 146 F CB -0.312 38.714 39.000 0.044 0.000 1.091 146 F HN 0.220 nan 8.300 nan 0.000 0.563 147 A N 0.324 123.128 122.820 -0.027 0.000 1.883 147 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 147 A C 1.980 179.529 177.584 -0.058 0.000 1.186 147 A CA 1.638 53.616 52.037 -0.099 0.000 0.624 147 A CB -1.167 17.692 19.000 -0.235 0.000 0.822 147 A HN 0.268 nan 8.150 nan 0.000 0.444 148 F N 0.407 120.326 119.950 -0.053 0.000 2.095 148 F HA -0.126 4.401 4.527 0.000 0.000 0.298 148 F C 2.295 178.036 175.800 -0.098 0.000 1.104 148 F CA 1.373 59.315 58.000 -0.097 0.000 1.232 148 F CB -0.751 38.157 39.000 -0.153 0.000 0.987 148 F HN 0.177 nan 8.300 nan 0.000 0.475 149 K N -0.031 120.395 120.400 0.044 0.000 2.063 149 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 149 K C 2.062 178.720 176.600 0.097 0.000 1.048 149 K CA 1.674 57.973 56.287 0.019 0.000 0.928 149 K CB -0.425 32.056 32.500 -0.031 0.000 0.713 149 K HN 0.381 nan 8.250 nan 0.000 0.442 150 Q N 0.207 120.086 119.800 0.132 0.000 2.084 150 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 150 Q C 2.141 178.248 176.000 0.178 0.000 0.978 150 Q CA 1.515 57.423 55.803 0.175 0.000 0.844 150 Q CB -0.044 28.805 28.738 0.186 0.000 0.898 150 Q HN 0.306 nan 8.270 nan 0.000 0.426 151 M N 0.315 119.980 119.600 0.109 0.000 2.086 151 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 151 M C 2.194 178.546 176.300 0.087 0.000 1.067 151 M CA 1.799 57.152 55.300 0.088 0.000 1.116 151 M CB -0.309 32.332 32.600 0.068 0.000 1.348 151 M HN 0.233 nan 8.290 nan 0.000 0.407 152 E N 0.407 120.646 120.200 0.066 0.000 2.110 152 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 152 E C 1.852 178.479 176.600 0.044 0.000 0.988 152 E CA 1.236 57.655 56.400 0.033 0.000 0.804 152 E CB -0.426 29.279 29.700 0.008 0.000 0.745 152 E HN 0.583 nan 8.360 nan 0.000 0.458 153 Q N 0.450 120.292 119.800 0.071 0.000 2.096 153 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 153 Q C 2.322 178.364 176.000 0.070 0.000 0.982 153 Q CA 1.716 57.561 55.803 0.070 0.000 0.850 153 Q CB -0.248 28.545 28.738 0.092 0.000 0.901 153 Q HN 0.505 nan 8.270 nan 0.000 0.422 154 A N -0.346 122.545 122.820 0.118 0.000 2.119 154 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 154 A C 1.575 179.199 177.584 0.067 0.000 1.153 154 A CA 1.273 53.381 52.037 0.119 0.000 0.692 154 A CB -0.201 18.979 19.000 0.299 0.000 0.799 154 A HN 0.537 nan 8.150 nan 0.000 0.458 155 G N -2.772 106.054 108.800 0.043 0.000 2.192 155 G HA2 0.199 4.159 3.960 -0.000 0.000 0.193 155 G HA3 0.199 4.159 3.960 -0.000 0.000 0.193 155 G C 0.339 175.221 174.900 -0.030 0.000 0.999 155 G CA 0.116 45.218 45.100 0.003 0.000 0.659 155 G HN 1.457 nan 8.290 nan 0.000 0.503 156 A N 0.874 123.684 122.820 -0.018 0.000 2.407 156 A HA 0.649 4.969 4.320 -0.000 0.000 0.248 156 A C 0.592 178.118 177.584 -0.096 0.000 1.082 156 A CA -0.044 51.951 52.037 -0.071 0.000 0.785 156 A CB 0.287 19.268 19.000 -0.031 0.000 1.020 156 A HN 0.582 nan 8.150 nan 0.000 0.489 157 I N 2.363 122.826 120.570 -0.178 0.000 2.371 157 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 157 I C -0.069 175.991 176.117 -0.093 0.000 1.028 157 I CA -0.049 61.165 61.300 -0.144 0.000 1.345 157 I CB 0.573 38.453 38.000 -0.200 0.000 1.407 157 I HN 0.452 nan 8.210 nan 0.000 0.501 158 L N 6.298 127.465 121.223 -0.092 0.000 2.282 158 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 158 L C 0.551 177.342 176.870 -0.132 0.000 1.075 158 L CA 0.066 54.819 54.840 -0.145 0.000 0.839 158 L CB 0.815 42.756 42.059 -0.197 0.000 1.219 158 L HN 0.640 nan 8.230 nan 0.000 0.434 159 T N 1.125 115.613 114.554 -0.110 0.000 2.883 159 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 159 T C -0.174 174.464 174.700 -0.102 0.000 1.041 159 T CA -0.288 61.768 62.100 -0.073 0.000 1.007 159 T CB 1.885 70.754 68.868 0.003 0.000 1.220 159 T HN 0.629 nan 8.240 nan 0.000 0.552 160 T N -1.107 113.401 114.554 -0.077 0.000 2.930 160 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 160 T C 1.551 176.218 174.700 -0.054 0.000 1.052 160 T CA 0.046 62.099 62.100 -0.079 0.000 1.017 160 T CB 1.272 70.091 68.868 -0.081 0.000 1.137 160 T HN 0.631 nan 8.240 nan 0.000 0.511 161 S N 0.316 115.984 115.700 -0.052 0.000 2.359 161 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 161 S C 1.714 176.288 174.600 -0.043 0.000 1.035 161 S CA 1.467 59.641 58.200 -0.044 0.000 1.018 161 S CB -0.865 62.309 63.200 -0.043 0.000 0.876 161 S HN 0.847 nan 8.310 nan 0.000 0.448 162 E N 1.559 121.733 120.200 -0.043 0.000 2.072 162 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 162 E C 2.274 178.856 176.600 -0.030 0.000 0.985 162 E CA 0.836 57.214 56.400 -0.037 0.000 0.801 162 E CB -0.438 29.243 29.700 -0.033 0.000 0.750 162 E HN 0.658 nan 8.360 nan 0.000 0.452 163 A N 0.310 123.111 122.820 -0.032 0.000 1.908 163 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 163 A C 2.364 179.929 177.584 -0.032 0.000 1.181 163 A CA 2.156 54.176 52.037 -0.027 0.000 0.627 163 A CB -0.971 18.011 19.000 -0.029 0.000 0.818 163 A HN 0.305 nan 8.150 nan 0.000 0.445 164 T N 0.385 114.915 114.554 -0.039 0.000 2.737 164 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 164 T C 1.814 176.478 174.700 -0.060 0.000 1.038 164 T CA 1.408 63.475 62.100 -0.054 0.000 1.144 164 T CB -0.285 68.555 68.868 -0.048 0.000 0.866 164 T HN 0.286 nan 8.240 nan 0.000 0.434 165 I N 1.326 121.865 120.570 -0.052 0.000 2.142 165 I HA -0.070 4.100 4.170 -0.000 0.000 0.240 165 I C 2.360 178.445 176.117 -0.053 0.000 1.078 165 I CA 1.326 62.591 61.300 -0.059 0.000 1.343 165 I CB -1.419 36.544 38.000 -0.061 0.000 1.046 165 I HN 0.251 nan 8.210 nan 0.000 0.405 166 L N 0.197 121.406 121.223 -0.024 0.000 2.156 166 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 166 L C 2.610 179.478 176.870 -0.004 0.000 1.095 166 L CA 1.113 55.964 54.840 0.018 0.000 0.770 166 L CB -1.037 41.054 42.059 0.053 0.000 0.914 166 L HN 0.295 nan 8.230 nan 0.000 0.439 167 G N 0.366 109.150 108.800 -0.027 0.000 2.440 167 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 167 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 167 G C 1.636 176.501 174.900 -0.059 0.000 1.154 167 G CA 0.539 45.616 45.100 -0.039 0.000 0.767 167 G HN 0.230 nan 8.290 nan 0.000 0.552 168 L N 0.607 121.780 121.223 -0.083 0.000 2.131 168 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 168 L C 3.003 179.774 176.870 -0.166 0.000 1.092 168 L CA 1.173 55.948 54.840 -0.108 0.000 0.759 168 L CB -0.246 41.746 42.059 -0.111 0.000 0.903 168 L HN 0.306 nan 8.230 nan 0.000 0.435 169 V N -4.167 115.628 119.914 -0.199 0.000 2.825 169 V HA 0.359 4.479 4.120 -0.000 0.000 0.246 169 V C 1.752 177.805 176.094 -0.068 0.000 1.068 169 V CA 0.803 62.888 62.300 -0.358 0.000 1.088 169 V CB -0.352 31.294 31.823 -0.294 0.000 0.733 169 V HN 0.482 nan 8.190 nan 0.000 0.468 170 G N -0.103 108.686 108.800 -0.018 0.000 2.245 170 G HA2 0.058 4.018 3.960 -0.000 0.000 0.264 170 G HA3 0.058 4.018 3.960 -0.000 0.000 0.264 170 G C 0.685 175.581 174.900 -0.006 0.000 0.985 170 G CA 0.105 45.207 45.100 0.004 0.000 0.625 170 G HN 1.931 nan 8.290 nan 0.000 0.536 171 G N -1.789 106.998 108.800 -0.020 0.000 2.489 171 G HA2 0.622 4.581 3.960 -0.000 0.000 0.291 171 G HA3 0.622 4.581 3.960 -0.000 0.000 0.291 171 G C 0.535 175.231 174.900 -0.339 0.000 1.487 171 G CA 0.749 45.772 45.100 -0.128 0.000 0.795 171 G HN 1.433 nan 8.290 nan 0.000 0.513 172 S N -0.949 114.365 115.700 -0.643 0.000 2.561 172 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 172 S C 0.719 174.955 174.600 -0.608 0.000 0.977 172 S CA 1.285 58.665 58.200 -1.366 0.000 0.926 172 S CB 0.255 62.778 63.200 -1.129 0.000 0.769 172 S HN 0.411 nan 8.310 nan 0.000 0.533 173 D N 0.719 120.965 120.400 -0.258 0.000 2.349 173 D HA 0.059 4.699 4.640 -0.000 0.000 0.214 173 D C 0.251 176.555 176.300 0.006 0.000 1.063 173 D CA 0.060 54.007 54.000 -0.089 0.000 0.847 173 D CB -0.249 40.506 40.800 -0.075 0.000 0.933 173 D HN 0.508 nan 8.370 nan 0.000 0.513 174 H N 2.283 121.339 119.070 -0.024 0.000 3.001 174 H HA -0.019 4.537 4.556 0.000 0.000 0.334 174 H C -1.356 174.028 175.328 0.094 0.000 1.034 174 H CA -0.636 55.443 56.048 0.052 0.000 1.420 174 H CB 1.618 31.438 29.762 0.097 0.000 1.405 174 H HN -0.060 nan 8.280 nan 0.000 0.593 175 P HA -0.107 nan 4.420 nan 0.000 0.222 175 P C 0.538 177.922 177.300 0.140 0.000 1.147 175 P CA 1.135 64.233 63.100 -0.003 0.000 0.790 175 P CB 0.438 32.075 31.700 -0.105 0.000 0.780 176 K N -1.573 119.035 120.400 0.348 0.000 2.397 176 K HA 0.134 4.454 4.320 -0.000 0.000 0.202 176 K C 1.354 178.090 176.600 0.226 0.000 1.022 176 K CA -0.478 55.972 56.287 0.271 0.000 1.141 176 K CB -0.588 32.063 32.500 0.252 0.000 0.857 176 K HN 0.117 nan 8.250 nan 0.000 0.514 177 F N 3.064 123.107 119.950 0.156 0.000 2.095 177 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 177 F C 1.708 177.526 175.800 0.030 0.000 1.104 177 F CA 1.692 59.731 58.000 0.065 0.000 1.232 177 F CB 0.266 39.310 39.000 0.074 0.000 0.987 177 F HN -0.140 nan 8.300 nan 0.000 0.475 178 K N 0.639 121.038 120.400 -0.001 0.000 2.147 178 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 178 K C 1.900 178.412 176.600 -0.148 0.000 1.049 178 K CA 1.571 57.794 56.287 -0.108 0.000 0.936 178 K CB -0.625 31.901 32.500 0.043 0.000 0.722 178 K HN 0.505 nan 8.250 nan 0.000 0.446 179 E N 0.833 120.981 120.200 -0.087 0.000 2.072 179 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 179 E C 2.076 178.602 176.600 -0.123 0.000 0.982 179 E CA 1.364 57.718 56.400 -0.076 0.000 0.803 179 E CB -0.110 29.575 29.700 -0.025 0.000 0.755 179 E HN 0.209 nan 8.360 nan 0.000 0.453 180 V N -0.703 119.113 119.914 -0.165 0.000 2.667 180 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 180 V C 2.215 178.152 176.094 -0.261 0.000 1.065 180 V CA 1.623 63.813 62.300 -0.182 0.000 1.083 180 V CB -0.496 31.233 31.823 -0.155 0.000 0.692 180 V HN 0.142 nan 8.190 nan 0.000 0.468 181 Q N 0.761 120.301 119.800 -0.434 0.000 2.170 181 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 181 Q C 2.245 178.104 176.000 -0.234 0.000 0.976 181 Q CA 1.889 57.418 55.803 -0.456 0.000 0.858 181 Q CB -0.117 28.194 28.738 -0.712 0.000 0.907 181 Q HN 0.730 nan 8.270 nan 0.000 0.433 182 K N 0.056 120.348 120.400 -0.180 0.000 2.147 182 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 182 K C 1.962 178.507 176.600 -0.091 0.000 1.049 182 K CA 1.136 57.357 56.287 -0.110 0.000 0.936 182 K CB -0.077 32.373 32.500 -0.084 0.000 0.722 182 K HN 0.281 nan 8.250 nan 0.000 0.446 183 L N 0.703 121.866 121.223 -0.100 0.000 2.291 183 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 183 L C 1.882 178.710 176.870 -0.071 0.000 1.120 183 L CA 0.772 55.566 54.840 -0.077 0.000 0.799 183 L CB -0.329 41.684 42.059 -0.077 0.000 0.925 183 L HN 0.262 nan 8.230 nan 0.000 0.446 184 I N -4.918 115.602 120.570 -0.084 0.000 3.936 184 I HA 0.108 4.278 4.170 -0.000 0.000 0.330 184 I C 1.645 177.727 176.117 -0.058 0.000 1.509 184 I CA -0.178 61.081 61.300 -0.068 0.000 1.126 184 I CB 0.279 38.236 38.000 -0.072 0.000 1.115 184 I HN -0.085 nan 8.210 nan 0.000 0.424 185 L N 1.886 123.074 121.223 -0.059 0.000 2.043 185 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 185 L C 1.408 178.260 176.870 -0.030 0.000 1.075 185 L CA 2.316 57.130 54.840 -0.044 0.000 0.752 185 L CB -0.363 41.671 42.059 -0.042 0.000 0.891 185 L HN 0.679 nan 8.230 nan 0.000 0.432 186 T N -2.776 111.761 114.554 -0.029 0.000 2.902 186 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 186 T C 0.296 174.980 174.700 -0.026 0.000 1.009 186 T CA -0.640 61.446 62.100 -0.023 0.000 1.051 186 T CB 1.176 70.033 68.868 -0.019 0.000 0.999 186 T HN 0.161 nan 8.240 nan 0.000 0.474 187 S N 1.625 117.311 115.700 -0.023 0.000 2.568 187 S HA 0.451 4.921 4.470 -0.000 0.000 0.282 187 S C 0.873 175.455 174.600 -0.029 0.000 1.338 187 S CA -0.517 57.667 58.200 -0.027 0.000 1.045 187 S CB -0.013 63.173 63.200 -0.024 0.000 0.873 187 S HN 1.117 nan 8.310 nan 0.000 0.516 188 A N 4.689 127.488 122.820 -0.036 0.000 2.540 188 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 188 A C -1.770 175.791 177.584 -0.039 0.000 1.061 188 A CA -1.044 50.970 52.037 -0.039 0.000 0.758 188 A CB -0.612 18.361 19.000 -0.046 0.000 0.991 188 A HN 0.586 nan 8.150 nan 0.000 0.502 189 P HA 0.084 nan 4.420 nan 0.000 0.267 189 P C -0.746 176.519 177.300 -0.059 0.000 1.200 189 P CA -0.216 62.869 63.100 -0.026 0.000 0.772 189 P CB 0.412 32.111 31.700 -0.001 0.000 0.855 190 D N 1.357 121.719 120.400 -0.063 0.000 2.455 190 D HA 0.092 4.732 4.640 -0.000 0.000 0.241 190 D C 0.983 177.102 176.300 -0.301 0.000 1.138 190 D CA 0.692 54.615 54.000 -0.129 0.000 0.877 190 D CB 0.204 40.959 40.800 -0.076 0.000 1.187 190 D HN 0.372 nan 8.370 nan 0.000 0.451 191 T N -1.541 112.720 114.554 -0.489 0.000 3.380 191 T HA 0.421 4.771 4.350 -0.000 0.000 0.289 191 T C 1.062 175.120 174.700 -1.070 0.000 1.012 191 T CA -0.175 61.242 62.100 -1.139 0.000 0.944 191 T CB 0.014 68.550 68.868 -0.554 0.000 1.172 191 T HN 0.531 nan 8.240 nan 0.000 0.502 192 G N 1.484 109.943 108.800 -0.568 0.000 2.249 192 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 192 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 192 G C 0.542 175.398 174.900 -0.074 0.000 1.036 192 G CA 0.535 45.537 45.100 -0.163 0.000 0.824 192 G HN 0.625 nan 8.290 nan 0.000 0.504 193 L N -1.105 120.066 121.223 -0.088 0.000 2.529 193 L HA 0.220 4.560 4.340 -0.000 0.000 0.223 193 L C 0.784 177.646 176.870 -0.013 0.000 1.113 193 L CA 0.243 55.073 54.840 -0.017 0.000 0.861 193 L CB 0.411 42.443 42.059 -0.046 0.000 1.012 193 L HN 0.173 nan 8.230 nan 0.000 0.461 194 V N 0.576 120.471 119.914 -0.031 0.000 2.384 194 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 194 V C -1.957 174.127 176.094 -0.017 0.000 1.020 194 V CA -1.640 60.646 62.300 -0.024 0.000 0.850 194 V CB 0.915 32.719 31.823 -0.032 0.000 0.987 194 V HN 0.056 nan 8.190 nan 0.000 0.436 195 P HA 0.209 nan 4.420 nan 0.000 0.268 195 P C -0.152 177.141 177.300 -0.013 0.000 1.205 195 P CA -0.336 62.756 63.100 -0.013 0.000 0.771 195 P CB 0.456 32.151 31.700 -0.008 0.000 0.858 196 L N 1.817 123.032 121.223 -0.013 0.000 2.540 196 L HA 0.024 4.364 4.340 -0.000 0.000 0.276 196 L C 1.019 177.884 176.870 -0.008 0.000 1.212 196 L CA 0.314 55.148 54.840 -0.009 0.000 0.893 196 L CB 0.095 42.149 42.059 -0.008 0.000 1.138 196 L HN 0.581 nan 8.230 nan 0.000 0.491 197 S N 3.562 119.258 115.700 -0.006 0.000 2.654 197 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 197 S C -0.573 174.025 174.600 -0.004 0.000 1.180 197 S CA -0.985 57.212 58.200 -0.005 0.000 1.021 197 S CB 1.969 65.166 63.200 -0.006 0.000 1.018 197 S HN 0.600 nan 8.310 nan 0.000 0.532 198 K N 1.172 121.570 120.400 -0.003 0.000 2.221 198 K HA 0.637 4.957 4.320 -0.000 0.000 0.243 198 K C -0.705 175.894 176.600 -0.002 0.000 0.968 198 K CA -1.038 55.248 56.287 -0.002 0.000 0.846 198 K CB 1.012 33.511 32.500 -0.001 0.000 1.141 198 K HN 0.590 nan 8.250 nan 0.000 0.434 199 L N 0.000 121.222 121.223 -0.001 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 199 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502