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 2ofw_1_G DATA FIRST_RESID 27 DATA SEQUENCE NVTYQAHHVS RNKRGQVVGT RGGFRGCTIW LTGLSGAGKT TVSMALEEYL DATA SEQUENCE VCHGIPCYTL DGDNIRQGLN KNLGFSPEDR EENVRRIAEV AKLFADAGLV DATA SEQUENCE CITSFISPYT QDRNNARQIH EGASLPFFEV FVDAPLHVCE QRDVKGLYKK DATA SEQUENCE ARAGEIKGFT GIDSEYEKPE APELVLKTDS CDVNDCVQQV VELLNERDIL DATA SEQUENCE P 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.510 175.510 0.001 0.000 1.280 27 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 27 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 28 V N -1.361 118.556 119.914 0.005 0.000 2.513 28 V HA 0.864 4.958 4.120 -0.043 0.000 0.299 28 V C 0.159 176.266 176.094 0.022 0.000 1.035 28 V CA -0.129 62.177 62.300 0.010 0.000 0.889 28 V CB 1.786 33.616 31.823 0.012 0.000 0.988 28 V HN 0.070 nan 8.190 nan 0.000 0.440 29 T N 3.745 118.314 114.554 0.025 0.000 2.893 29 T HA 0.477 4.801 4.350 -0.043 0.000 0.293 29 T C -0.943 173.800 174.700 0.072 0.000 1.027 29 T CA -0.280 61.848 62.100 0.046 0.000 0.988 29 T CB 1.512 70.395 68.868 0.024 0.000 1.043 29 T HN 0.761 nan 8.240 nan 0.000 0.461 30 Y N 2.441 122.723 120.300 -0.030 0.000 2.457 30 Y HA 0.249 4.776 4.550 -0.039 0.000 0.341 30 Y C 0.246 176.118 175.900 -0.048 0.000 1.240 30 Y CA -0.023 58.055 58.100 -0.038 0.000 1.437 30 Y CB 0.575 39.018 38.460 -0.028 0.000 1.328 30 Y HN 0.388 nan 8.280 nan 0.000 0.588 31 Q N 4.578 123.830 119.800 -0.915 0.000 2.337 31 Q HA 0.461 4.775 4.340 -0.043 0.000 0.264 31 Q C -0.739 174.703 176.000 -0.929 0.000 1.007 31 Q CA -0.718 54.672 55.803 -0.689 0.000 0.727 31 Q CB 1.615 30.077 28.738 -0.460 0.000 1.256 31 Q HN 0.845 nan 8.270 nan 0.000 0.467 32 A N 3.679 126.188 122.820 -0.519 0.000 2.546 32 A HA 0.106 4.400 4.320 -0.043 0.000 0.243 32 A C 0.038 177.471 177.584 -0.252 0.000 1.063 32 A CA 0.095 51.976 52.037 -0.261 0.000 0.757 32 A CB 0.038 19.038 19.000 -0.001 0.000 0.991 32 A HN 0.583 nan 8.150 nan 0.000 0.503 33 H N 1.352 120.340 119.070 -0.137 0.000 2.771 33 H HA 0.053 4.583 4.556 -0.044 0.000 0.364 33 H C 0.384 175.711 175.328 -0.002 0.000 1.133 33 H CA 0.260 56.219 56.048 -0.150 0.000 1.423 33 H CB 0.634 30.346 29.762 -0.082 0.000 1.425 33 H HN 0.796 nan 8.280 nan 0.000 0.606 34 H N 0.550 119.665 119.070 0.075 0.000 2.548 34 H HA 0.111 4.641 4.556 -0.043 0.000 0.265 34 H C 0.259 175.611 175.328 0.039 0.000 0.969 34 H CA 0.158 56.227 56.048 0.035 0.000 1.155 34 H CB 0.318 30.087 29.762 0.011 0.000 1.394 34 H HN 0.100 nan 8.280 nan 0.000 0.570 35 V N 2.592 122.592 119.914 0.143 0.000 2.347 35 V HA 0.186 4.280 4.120 -0.043 0.000 0.280 35 V C 0.599 176.700 176.094 0.012 0.000 1.021 35 V CA -0.821 61.517 62.300 0.064 0.000 0.847 35 V CB 1.455 33.298 31.823 0.034 0.000 0.990 35 V HN 0.354 nan 8.190 nan 0.000 0.444 36 S N 5.561 121.260 115.700 -0.002 0.000 2.624 36 S HA 0.315 4.759 4.470 -0.043 0.000 0.263 36 S C 1.074 175.606 174.600 -0.112 0.000 1.287 36 S CA -0.345 57.824 58.200 -0.051 0.000 0.990 36 S CB 0.929 64.105 63.200 -0.039 0.000 0.950 36 S HN 0.635 nan 8.310 nan 0.000 0.561 37 R N 0.631 120.989 120.500 -0.236 0.000 2.092 37 R HA -0.060 4.254 4.340 -0.043 0.000 0.231 37 R C 1.970 178.113 176.300 -0.262 0.000 1.119 37 R CA 1.360 57.167 56.100 -0.489 0.000 0.970 37 R CB -0.528 29.172 30.300 -1.001 0.000 0.864 37 R HN 0.648 nan 8.270 nan 0.000 0.440 38 N N 1.144 119.762 118.700 -0.136 0.000 2.013 38 N HA -0.189 4.525 4.740 -0.043 0.000 0.195 38 N C 1.531 177.070 175.510 0.049 0.000 1.051 38 N CA 1.439 54.487 53.050 -0.004 0.000 0.851 38 N CB -0.269 38.215 38.487 -0.005 0.000 1.044 38 N HN 0.180 nan 8.380 nan 0.000 0.422 39 K N 0.815 121.230 120.400 0.025 0.000 2.113 39 K HA -0.084 4.210 4.320 -0.043 0.000 0.208 39 K C 2.193 178.832 176.600 0.065 0.000 1.047 39 K CA 1.037 57.348 56.287 0.040 0.000 0.928 39 K CB -0.072 32.443 32.500 0.026 0.000 0.716 39 K HN 0.213 nan 8.250 nan 0.000 0.446 40 R N -0.400 120.147 120.500 0.080 0.000 2.073 40 R HA -0.093 4.221 4.340 -0.043 0.000 0.234 40 R C 2.377 178.789 176.300 0.186 0.000 1.134 40 R CA 1.414 57.592 56.100 0.129 0.000 0.952 40 R CB -0.471 29.926 30.300 0.161 0.000 0.850 40 R HN 0.273 nan 8.270 nan 0.000 0.433 41 G N 0.279 109.253 108.800 0.289 0.000 2.776 41 G HA2 -0.194 3.740 3.960 -0.043 0.000 0.209 41 G HA3 -0.194 3.740 3.960 -0.043 0.000 0.209 41 G C 1.027 176.007 174.900 0.133 0.000 1.145 41 G CA 0.036 45.278 45.100 0.236 0.000 0.791 41 G HN 0.364 nan 8.290 nan 0.000 0.530 42 Q N -0.885 118.980 119.800 0.108 0.000 2.402 42 Q HA 0.186 4.500 4.340 -0.043 0.000 0.206 42 Q C 2.104 178.140 176.000 0.060 0.000 0.919 42 Q CA 0.156 56.003 55.803 0.073 0.000 0.923 42 Q CB 0.636 29.410 28.738 0.061 0.000 1.048 42 Q HN 0.411 nan 8.270 nan 0.000 0.515 43 V N 0.169 120.122 119.914 0.065 0.000 3.048 43 V HA 0.018 4.112 4.120 -0.043 0.000 0.241 43 V C 0.712 176.836 176.094 0.050 0.000 1.129 43 V CA 0.244 62.575 62.300 0.051 0.000 1.128 43 V CB 1.293 33.144 31.823 0.047 0.000 0.849 43 V HN 0.172 nan 8.190 nan 0.000 0.475 44 V N 0.914 120.864 119.914 0.061 0.000 2.439 44 V HA 0.788 4.882 4.120 -0.043 0.000 0.271 44 V C 0.349 176.469 176.094 0.044 0.000 1.040 44 V CA -0.080 62.252 62.300 0.053 0.000 1.002 44 V CB -0.402 31.455 31.823 0.057 0.000 1.000 44 V HN 0.790 nan 8.190 nan 0.000 0.477 45 G N 4.164 112.988 108.800 0.040 0.000 2.787 45 G HA2 -0.137 3.797 3.960 -0.043 0.000 0.685 45 G HA3 -0.137 3.797 3.960 -0.043 0.000 0.685 45 G C 0.445 175.364 174.900 0.032 0.000 1.437 45 G CA 0.278 45.399 45.100 0.035 0.000 0.872 45 G HN 2.204 nan 8.290 nan 0.000 0.566 46 T N -2.463 112.107 114.554 0.027 0.000 3.067 46 T HA 0.504 4.828 4.350 -0.043 0.000 0.261 46 T C 1.365 176.080 174.700 0.025 0.000 1.110 46 T CA 2.147 64.261 62.100 0.023 0.000 1.113 46 T CB -0.081 68.795 68.868 0.014 0.000 0.917 46 T HN 1.920 nan 8.240 nan 0.000 0.499 47 R N 0.889 121.406 120.500 0.029 0.000 2.368 47 R HA 0.775 5.089 4.340 -0.043 0.000 0.302 47 R C 0.808 177.132 176.300 0.039 0.000 1.002 47 R CA -0.281 55.839 56.100 0.033 0.000 0.929 47 R CB -0.009 30.312 30.300 0.034 0.000 1.073 47 R HN 0.518 nan 8.270 nan 0.000 0.464 48 G N -0.415 108.411 108.800 0.044 0.000 2.553 48 G HA2 0.571 4.505 3.960 -0.043 0.000 0.278 48 G HA3 0.571 4.505 3.960 -0.043 0.000 0.278 48 G C 0.726 175.666 174.900 0.067 0.000 1.349 48 G CA 0.066 45.199 45.100 0.055 0.000 1.037 48 G HN 1.990 nan 8.290 nan 0.000 0.508 49 G N -2.025 106.829 108.800 0.091 0.000 3.137 49 G HA2 0.089 4.023 3.960 -0.043 0.000 0.686 49 G HA3 0.089 4.023 3.960 -0.043 0.000 0.686 49 G C -0.311 174.679 174.900 0.150 0.000 0.988 49 G CA -0.139 45.033 45.100 0.119 0.000 0.789 49 G HN 1.103 nan 8.290 nan 0.000 0.544 50 F N 3.097 123.076 119.950 0.049 0.000 2.578 50 F HA 0.523 5.023 4.527 -0.045 0.000 0.381 50 F C 1.419 177.262 175.800 0.072 0.000 1.069 50 F CA 1.347 59.380 58.000 0.056 0.000 1.231 50 F CB 0.661 39.691 39.000 0.049 0.000 1.086 50 F HN 1.020 nan 8.300 nan 0.000 0.564 51 R N 4.385 124.561 120.500 -0.539 0.000 2.616 51 R HA 0.391 4.705 4.340 -0.043 0.000 0.427 51 R C 0.535 176.584 176.300 -0.419 0.000 1.030 51 R CA 0.162 56.077 56.100 -0.309 0.000 1.133 51 R CB -0.598 29.634 30.300 -0.114 0.000 1.444 51 R HN 0.931 nan 8.270 nan 0.000 0.578 52 G N 0.549 108.748 108.800 -1.002 0.000 2.305 52 G HA2 0.399 4.333 3.960 -0.043 0.000 0.243 52 G HA3 0.399 4.333 3.960 -0.043 0.000 0.243 52 G C 0.568 175.444 174.900 -0.040 0.000 1.288 52 G CA 0.887 45.697 45.100 -0.484 0.000 0.901 52 G HN 1.454 nan 8.290 nan 0.000 0.516 53 C N -0.592 118.756 119.300 0.081 0.000 3.249 53 C HA 0.846 5.280 4.460 -0.043 0.000 0.350 53 C C -0.300 174.788 174.990 0.164 0.000 1.431 53 C CA -0.938 58.168 59.018 0.148 0.000 1.209 53 C CB 1.354 29.199 27.740 0.175 0.000 1.546 53 C HN 0.783 nan 8.230 nan 0.000 0.450 54 T N 1.697 116.290 114.554 0.064 0.000 2.840 54 T HA 0.626 4.950 4.350 -0.043 0.000 0.287 54 T C -0.832 173.775 174.700 -0.157 0.000 0.991 54 T CA 0.022 62.116 62.100 -0.009 0.000 0.964 54 T CB 0.768 69.629 68.868 -0.012 0.000 0.954 54 T HN 0.564 nan 8.240 nan 0.000 0.438 55 I N 3.416 123.984 120.570 -0.004 0.000 2.297 55 I HA 0.286 4.430 4.170 -0.043 0.000 0.291 55 I C -0.385 175.704 176.117 -0.047 0.000 1.033 55 I CA -0.612 60.699 61.300 0.019 0.000 1.253 55 I CB 0.594 38.635 38.000 0.068 0.000 1.396 55 I HN 0.561 nan 8.210 nan 0.000 0.476 56 W N 8.528 129.625 121.300 -0.338 0.000 2.283 56 W HA 0.457 5.099 4.660 -0.030 0.000 0.317 56 W C -1.468 175.012 176.519 -0.065 0.000 1.042 56 W CA -0.783 56.414 57.345 -0.247 0.000 1.348 56 W CB 0.985 30.137 29.460 -0.514 0.000 1.216 56 W HN 0.324 nan 8.180 nan 0.000 0.404 57 L N 5.686 126.824 121.223 -0.141 0.000 2.312 57 L HA 0.418 4.732 4.340 -0.043 0.000 0.281 57 L C 0.547 177.440 176.870 0.038 0.000 1.070 57 L CA -0.042 54.790 54.840 -0.013 0.000 0.805 57 L CB 1.543 43.553 42.059 -0.081 0.000 1.174 57 L HN 0.240 nan 8.230 nan 0.000 0.434 58 T N 1.419 116.113 114.554 0.233 0.000 2.909 58 T HA 0.840 5.164 4.350 -0.043 0.000 0.299 58 T C -0.507 174.409 174.700 0.361 0.000 1.073 58 T CA -0.027 62.277 62.100 0.340 0.000 0.999 58 T CB 1.912 71.066 68.868 0.476 0.000 1.098 58 T HN 0.976 nan 8.240 nan 0.000 0.477 59 G N 2.266 111.224 108.800 0.263 0.000 2.339 59 G HA2 0.334 4.268 3.960 -0.043 0.000 0.302 59 G HA3 0.334 4.268 3.960 -0.043 0.000 0.302 59 G C -1.416 173.321 174.900 -0.271 0.000 1.425 59 G CA -0.969 44.095 45.100 -0.060 0.000 0.899 59 G HN 0.905 nan 8.290 nan 0.000 0.619 60 L N 0.696 121.661 121.223 -0.431 0.000 2.516 60 L HA 0.296 4.610 4.340 -0.043 0.000 0.288 60 L C 1.626 178.450 176.870 -0.076 0.000 1.246 60 L CA 0.087 54.783 54.840 -0.240 0.000 0.844 60 L CB 0.586 42.561 42.059 -0.139 0.000 1.106 60 L HN 0.627 nan 8.230 nan 0.000 0.509 61 S N 1.215 116.891 115.700 -0.042 0.000 2.546 61 S HA 0.278 4.722 4.470 -0.043 0.000 0.290 61 S C 1.018 175.724 174.600 0.176 0.000 1.262 61 S CA 0.474 58.684 58.200 0.017 0.000 1.083 61 S CB -0.299 62.858 63.200 -0.072 0.000 0.859 61 S HN 0.992 nan 8.310 nan 0.000 0.495 62 G N 3.468 112.326 108.800 0.097 0.000 2.176 62 G HA2 -0.232 3.702 3.960 -0.043 0.000 0.232 62 G HA3 -0.232 3.702 3.960 -0.043 0.000 0.232 62 G C 0.940 175.850 174.900 0.016 0.000 0.986 62 G CA 0.268 45.427 45.100 0.098 0.000 0.643 62 G HN 1.428 nan 8.290 nan 0.000 0.522 63 A N 0.004 122.815 122.820 -0.015 0.000 2.125 63 A HA 0.474 4.768 4.320 -0.043 0.000 0.219 63 A C 2.597 180.137 177.584 -0.074 0.000 1.156 63 A CA 2.425 54.423 52.037 -0.065 0.000 0.671 63 A CB -0.451 18.499 19.000 -0.084 0.000 0.794 63 A HN 2.533 nan 8.150 nan 0.000 0.459 64 G N -1.480 107.284 108.800 -0.061 0.000 2.148 64 G HA2 -0.173 3.761 3.960 -0.043 0.000 0.157 64 G HA3 -0.173 3.761 3.960 -0.043 0.000 0.157 64 G C 0.761 175.615 174.900 -0.076 0.000 1.012 64 G CA 0.479 45.538 45.100 -0.068 0.000 0.677 64 G HN 0.418 nan 8.290 nan 0.000 0.506 65 K N -0.201 120.151 120.400 -0.080 0.000 1.985 65 K HA -0.071 4.223 4.320 -0.043 0.000 0.210 65 K C 2.544 179.068 176.600 -0.125 0.000 1.047 65 K CA 1.941 58.168 56.287 -0.099 0.000 0.932 65 K CB -0.364 32.069 32.500 -0.113 0.000 0.716 65 K HN 0.267 nan 8.250 nan 0.000 0.439 66 T N 0.858 115.332 114.554 -0.133 0.000 2.803 66 T HA -0.126 4.198 4.350 -0.043 0.000 0.269 66 T C 1.884 176.515 174.700 -0.114 0.000 1.052 66 T CA 1.740 63.754 62.100 -0.144 0.000 1.136 66 T CB -0.289 68.499 68.868 -0.134 0.000 0.864 66 T HN 0.308 nan 8.240 nan 0.000 0.467 67 T N 1.559 116.059 114.554 -0.091 0.000 2.701 67 T HA -0.046 4.278 4.350 -0.043 0.000 0.263 67 T C 2.195 176.849 174.700 -0.076 0.000 1.040 67 T CA 0.894 62.949 62.100 -0.075 0.000 1.147 67 T CB -0.508 68.323 68.868 -0.063 0.000 0.865 67 T HN 0.140 nan 8.240 nan 0.000 0.426 68 V N 1.263 121.128 119.914 -0.082 0.000 2.295 68 V HA -0.189 3.905 4.120 -0.043 0.000 0.246 68 V C 2.718 178.758 176.094 -0.089 0.000 1.049 68 V CA 1.975 64.226 62.300 -0.082 0.000 1.024 68 V CB -0.890 30.882 31.823 -0.084 0.000 0.648 68 V HN 0.488 nan 8.190 nan 0.000 0.447 69 S N -0.465 115.171 115.700 -0.107 0.000 2.377 69 S HA -0.290 4.154 4.470 -0.043 0.000 0.224 69 S C 2.040 176.574 174.600 -0.110 0.000 1.042 69 S CA 2.270 60.395 58.200 -0.124 0.000 1.086 69 S CB -0.296 62.804 63.200 -0.167 0.000 0.995 69 S HN 0.407 nan 8.310 nan 0.000 0.428 70 M N 1.078 120.614 119.600 -0.108 0.000 2.213 70 M HA 0.049 4.503 4.480 -0.043 0.000 0.263 70 M C 2.436 178.704 176.300 -0.054 0.000 1.062 70 M CA 1.429 56.674 55.300 -0.091 0.000 1.105 70 M CB -1.992 30.554 32.600 -0.090 0.000 1.385 70 M HN 0.488 nan 8.290 nan 0.000 0.417 71 A N -0.064 122.729 122.820 -0.045 0.000 1.930 71 A HA -0.112 4.182 4.320 -0.043 0.000 0.217 71 A C 2.234 179.825 177.584 0.012 0.000 1.175 71 A CA 1.175 53.203 52.037 -0.015 0.000 0.627 71 A CB -0.739 18.246 19.000 -0.025 0.000 0.815 71 A HN 0.410 nan 8.150 nan 0.000 0.443 72 L N 0.050 121.260 121.223 -0.022 0.000 2.072 72 L HA -0.065 4.249 4.340 -0.043 0.000 0.205 72 L C 2.232 179.127 176.870 0.041 0.000 1.079 72 L CA 2.518 57.350 54.840 -0.013 0.000 0.752 72 L CB -0.666 41.349 42.059 -0.073 0.000 0.906 72 L HN 0.587 nan 8.230 nan 0.000 0.436 73 E N -0.416 119.781 120.200 -0.004 0.000 2.070 73 E HA -0.339 3.985 4.350 -0.043 0.000 0.197 73 E C 2.097 178.721 176.600 0.040 0.000 1.004 73 E CA 1.756 58.155 56.400 -0.001 0.000 0.805 73 E CB -0.174 29.486 29.700 -0.067 0.000 0.744 73 E HN 0.692 nan 8.360 nan 0.000 0.451 74 E N -0.694 119.530 120.200 0.040 0.000 2.077 74 E HA -0.244 4.080 4.350 -0.043 0.000 0.193 74 E C 1.978 178.643 176.600 0.108 0.000 0.989 74 E CA 1.229 57.661 56.400 0.053 0.000 0.800 74 E CB -0.311 29.411 29.700 0.036 0.000 0.746 74 E HN 0.440 nan 8.360 nan 0.000 0.452 75 Y N 0.988 121.301 120.300 0.021 0.000 2.145 75 Y HA -0.227 4.298 4.550 -0.043 0.000 0.286 75 Y C 1.954 177.921 175.900 0.112 0.000 1.145 75 Y CA 1.835 59.967 58.100 0.054 0.000 1.148 75 Y CB -0.130 38.303 38.460 -0.045 0.000 0.981 75 Y HN 0.026 nan 8.280 nan 0.000 0.507 76 L N -0.400 120.992 121.223 0.280 0.000 2.017 76 L HA -0.197 4.117 4.340 -0.043 0.000 0.208 76 L C 2.634 179.568 176.870 0.106 0.000 1.073 76 L CA 1.451 56.410 54.840 0.199 0.000 0.745 76 L CB -1.023 41.128 42.059 0.153 0.000 0.894 76 L HN 0.355 nan 8.230 nan 0.000 0.432 77 V N -3.642 116.316 119.914 0.074 0.000 2.407 77 V HA -0.275 3.819 4.120 -0.043 0.000 0.248 77 V C 2.334 178.431 176.094 0.004 0.000 1.055 77 V CA 1.729 64.053 62.300 0.040 0.000 1.049 77 V CB -1.317 30.524 31.823 0.031 0.000 0.662 77 V HN 0.493 nan 8.190 nan 0.000 0.455 78 C N 0.627 119.919 119.300 -0.014 0.000 2.419 78 C HA -0.046 4.388 4.460 -0.043 0.000 0.283 78 C C 1.938 176.756 174.990 -0.286 0.000 1.373 78 C CA 1.358 60.297 59.018 -0.131 0.000 1.781 78 C CB -1.839 25.808 27.740 -0.154 0.000 1.886 78 C HN 0.799 nan 8.230 nan 0.000 0.520 79 H N -1.027 117.931 119.070 -0.186 0.000 2.469 79 H HA 0.368 4.898 4.556 -0.043 0.000 0.286 79 H C 1.482 176.766 175.328 -0.074 0.000 1.106 79 H CA 0.584 56.532 56.048 -0.166 0.000 1.055 79 H CB -0.270 29.333 29.762 -0.264 0.000 1.618 79 H HN 0.350 nan 8.280 nan 0.000 0.559 80 G N 0.671 109.482 108.800 0.019 0.000 2.176 80 G HA2 -0.274 3.660 3.960 -0.043 0.000 0.253 80 G HA3 -0.274 3.660 3.960 -0.043 0.000 0.253 80 G C 0.168 175.091 174.900 0.039 0.000 0.979 80 G CA 0.041 45.154 45.100 0.021 0.000 0.641 80 G HN 0.374 nan 8.290 nan 0.000 0.530 81 I N 3.244 123.848 120.570 0.056 0.000 2.291 81 I HA 0.289 4.433 4.170 -0.043 0.000 0.290 81 I C -1.829 174.324 176.117 0.060 0.000 1.050 81 I CA -2.272 59.063 61.300 0.058 0.000 1.245 81 I CB 1.229 39.274 38.000 0.074 0.000 1.405 81 I HN -0.112 nan 8.210 nan 0.000 0.478 82 P HA 0.068 nan 4.420 nan 0.000 0.268 82 P C -0.624 176.731 177.300 0.090 0.000 1.204 82 P CA -0.139 63.008 63.100 0.078 0.000 0.768 82 P CB 0.696 32.443 31.700 0.079 0.000 0.842 83 C N 1.847 121.214 119.300 0.112 0.000 3.318 83 C HA 0.768 5.202 4.460 -0.043 0.000 0.322 83 C C -1.552 173.535 174.990 0.161 0.000 1.398 83 C CA -0.953 58.132 59.018 0.112 0.000 1.339 83 C CB 1.147 28.923 27.740 0.060 0.000 1.668 83 C HN 0.568 nan 8.230 nan 0.000 0.462 84 Y N 0.629 120.872 120.300 -0.094 0.000 2.441 84 Y HA 0.606 5.130 4.550 -0.044 0.000 0.334 84 Y C 0.073 175.824 175.900 -0.248 0.000 1.061 84 Y CA 0.208 58.178 58.100 -0.217 0.000 1.032 84 Y CB 2.036 40.211 38.460 -0.476 0.000 1.266 84 Y HN 1.121 nan 8.280 nan 0.000 0.441 85 T N 4.305 118.462 114.554 -0.661 0.000 2.837 85 T HA 0.710 5.034 4.350 -0.043 0.000 0.285 85 T C -0.905 173.529 174.700 -0.443 0.000 0.984 85 T CA -0.664 61.168 62.100 -0.446 0.000 1.049 85 T CB 0.755 69.406 68.868 -0.361 0.000 0.947 85 T HN 0.530 nan 8.240 nan 0.000 0.472 86 L N 3.550 124.650 121.223 -0.205 0.000 2.319 86 L HA 0.606 4.920 4.340 -0.043 0.000 0.281 86 L C 0.062 176.818 176.870 -0.189 0.000 1.005 86 L CA -0.723 54.099 54.840 -0.029 0.000 0.828 86 L CB 1.381 43.545 42.059 0.175 0.000 1.227 86 L HN 0.808 nan 8.230 nan 0.000 0.415 87 D N 1.689 121.907 120.400 -0.303 0.000 2.636 87 D HA 0.242 4.856 4.640 -0.043 0.000 0.275 87 D C 0.944 176.950 176.300 -0.491 0.000 1.130 87 D CA -0.296 53.276 54.000 -0.713 0.000 1.031 87 D CB 2.628 43.178 40.800 -0.417 0.000 1.451 87 D HN 0.488 nan 8.370 nan 0.000 0.505 88 G N 0.329 108.857 108.800 -0.454 0.000 2.485 88 G HA2 -0.267 3.667 3.960 -0.043 0.000 0.221 88 G HA3 -0.267 3.667 3.960 -0.043 0.000 0.221 88 G C 1.091 175.990 174.900 -0.002 0.000 1.115 88 G CA 0.739 45.801 45.100 -0.064 0.000 0.751 88 G HN 0.508 nan 8.290 nan 0.000 0.567 89 D N 1.088 121.452 120.400 -0.061 0.000 2.103 89 D HA -0.096 4.518 4.640 -0.043 0.000 0.199 89 D C 2.251 178.560 176.300 0.015 0.000 0.978 89 D CA 1.378 55.364 54.000 -0.023 0.000 0.829 89 D CB -0.109 40.657 40.800 -0.056 0.000 0.981 89 D HN 0.468 nan 8.370 nan 0.000 0.464 90 N N -0.074 118.635 118.700 0.015 0.000 2.412 90 N HA -0.031 4.683 4.740 -0.043 0.000 0.184 90 N C 1.365 176.949 175.510 0.124 0.000 1.101 90 N CA 0.400 53.493 53.050 0.072 0.000 0.881 90 N CB 0.244 38.779 38.487 0.080 0.000 0.969 90 N HN 0.210 nan 8.380 nan 0.000 0.459 91 I N 0.064 120.724 120.570 0.150 0.000 3.345 91 I HA 0.150 4.294 4.170 -0.043 0.000 0.258 91 I C 1.838 178.042 176.117 0.146 0.000 1.134 91 I CA 0.296 61.713 61.300 0.196 0.000 1.457 91 I CB -0.677 37.536 38.000 0.355 0.000 1.425 91 I HN 0.035 nan 8.210 nan 0.000 0.461 92 R N 0.872 121.467 120.500 0.158 0.000 2.339 92 R HA -0.072 4.242 4.340 -0.043 0.000 0.199 92 R C 1.347 177.694 176.300 0.079 0.000 1.018 92 R CA 0.698 56.862 56.100 0.108 0.000 1.036 92 R CB 0.071 30.448 30.300 0.128 0.000 0.899 92 R HN 0.508 nan 8.270 nan 0.000 0.473 93 Q N -1.853 117.994 119.800 0.079 0.000 2.281 93 Q HA 0.174 4.488 4.340 -0.043 0.000 0.215 93 Q C 1.008 177.043 176.000 0.058 0.000 0.867 93 Q CA 0.232 56.073 55.803 0.064 0.000 0.940 93 Q CB 1.578 30.351 28.738 0.059 0.000 1.111 93 Q HN 0.278 nan 8.270 nan 0.000 0.513 94 G N 0.046 108.885 108.800 0.066 0.000 2.667 94 G HA2 0.056 3.990 3.960 -0.043 0.000 0.209 94 G HA3 0.056 3.990 3.960 -0.043 0.000 0.209 94 G C 0.699 175.634 174.900 0.058 0.000 1.963 94 G CA -0.190 44.948 45.100 0.064 0.000 0.728 94 G HN 0.128 nan 8.290 nan 0.000 0.807 95 L N 1.093 122.358 121.223 0.070 0.000 2.034 95 L HA -0.070 4.244 4.340 -0.043 0.000 0.217 95 L C 1.021 177.913 176.870 0.037 0.000 1.077 95 L CA 2.044 56.919 54.840 0.058 0.000 0.769 95 L CB -0.495 41.609 42.059 0.076 0.000 0.890 95 L HN 0.257 nan 8.230 nan 0.000 0.435 96 N N -0.612 118.110 118.700 0.037 0.000 2.321 96 N HA 0.057 4.771 4.740 -0.043 0.000 0.242 96 N C 1.068 176.578 175.510 -0.001 0.000 1.141 96 N CA 0.349 53.403 53.050 0.006 0.000 0.864 96 N CB 0.124 38.603 38.487 -0.013 0.000 1.100 96 N HN 0.585 nan 8.380 nan 0.000 0.510 97 K N -0.511 119.900 120.400 0.017 0.000 2.209 97 K HA 0.018 4.312 4.320 -0.043 0.000 0.204 97 K C 0.556 177.159 176.600 0.005 0.000 1.048 97 K CA 1.087 57.386 56.287 0.020 0.000 0.940 97 K CB 0.085 32.604 32.500 0.031 0.000 0.729 97 K HN -0.077 nan 8.250 nan 0.000 0.451 98 N N 0.679 119.375 118.700 -0.005 0.000 2.251 98 N HA 0.186 4.900 4.740 -0.043 0.000 0.217 98 N C -0.679 174.812 175.510 -0.031 0.000 1.124 98 N CA 0.114 53.159 53.050 -0.009 0.000 0.843 98 N CB 0.338 38.825 38.487 -0.001 0.000 1.024 98 N HN 0.171 nan 8.380 nan 0.000 0.501 99 L N -0.483 120.701 121.223 -0.065 0.000 2.322 99 L HA 0.587 4.901 4.340 -0.043 0.000 0.279 99 L C 1.239 177.989 176.870 -0.200 0.000 1.036 99 L CA -0.775 53.994 54.840 -0.118 0.000 0.807 99 L CB 1.773 43.747 42.059 -0.142 0.000 1.226 99 L HN -0.008 nan 8.230 nan 0.000 0.433 100 G N 0.468 109.147 108.800 -0.201 0.000 3.019 100 G HA2 0.390 4.324 3.960 -0.043 0.000 0.152 100 G HA3 0.390 4.324 3.960 -0.043 0.000 0.152 100 G C -0.244 174.336 174.900 -0.534 0.000 1.320 100 G CA -0.124 44.833 45.100 -0.238 0.000 1.013 100 G HN 0.473 nan 8.290 nan 0.000 0.593 101 F N 0.730 120.711 119.950 0.052 0.000 2.781 101 F HA 0.287 4.788 4.527 -0.044 0.000 0.322 101 F C 1.591 177.433 175.800 0.071 0.000 1.108 101 F CA -0.258 57.778 58.000 0.059 0.000 1.179 101 F CB 0.465 39.493 39.000 0.047 0.000 1.072 101 F HN 0.299 nan 8.300 nan 0.000 0.545 102 S N 1.060 116.858 115.700 0.164 0.000 2.559 102 S HA 0.027 4.471 4.470 -0.043 0.000 0.282 102 S C -1.532 173.142 174.600 0.124 0.000 1.336 102 S CA -0.809 57.466 58.200 0.124 0.000 1.037 102 S CB 0.836 64.078 63.200 0.069 0.000 0.853 102 S HN -0.066 nan 8.310 nan 0.000 0.523 103 P HA -0.121 nan 4.420 nan 0.000 0.217 103 P C 1.035 178.304 177.300 -0.052 0.000 1.151 103 P CA 1.527 64.675 63.100 0.081 0.000 0.849 103 P CB -0.015 31.682 31.700 -0.006 0.000 0.787 104 E N -1.116 119.058 120.200 -0.043 0.000 2.158 104 E HA -0.115 4.209 4.350 -0.043 0.000 0.191 104 E C 1.646 178.217 176.600 -0.047 0.000 0.982 104 E CA 0.904 57.264 56.400 -0.065 0.000 0.823 104 E CB -0.740 28.930 29.700 -0.051 0.000 0.766 104 E HN 0.228 nan 8.360 nan 0.000 0.468 105 D N 0.049 120.431 120.400 -0.030 0.000 2.183 105 D HA -0.052 4.562 4.640 -0.043 0.000 0.203 105 D C 1.709 177.971 176.300 -0.063 0.000 0.969 105 D CA 0.729 54.695 54.000 -0.057 0.000 0.842 105 D CB 0.024 40.774 40.800 -0.084 0.000 0.957 105 D HN 0.076 nan 8.370 nan 0.000 0.484 106 R N 0.431 120.930 120.500 -0.001 0.000 2.090 106 R HA -0.051 4.263 4.340 -0.043 0.000 0.228 106 R C 2.139 178.474 176.300 0.058 0.000 1.110 106 R CA 0.863 57.001 56.100 0.063 0.000 0.973 106 R CB -0.141 30.299 30.300 0.234 0.000 0.869 106 R HN 0.271 nan 8.270 nan 0.000 0.440 107 E N 1.104 121.305 120.200 0.001 0.000 2.085 107 E HA -0.279 4.045 4.350 -0.043 0.000 0.194 107 E C 1.822 178.405 176.600 -0.028 0.000 0.994 107 E CA 1.651 58.026 56.400 -0.041 0.000 0.801 107 E CB 0.128 29.756 29.700 -0.119 0.000 0.743 107 E HN 0.167 nan 8.360 nan 0.000 0.453 108 E N 0.515 120.692 120.200 -0.038 0.000 2.107 108 E HA -0.168 4.156 4.350 -0.043 0.000 0.191 108 E C 1.722 178.296 176.600 -0.042 0.000 0.982 108 E CA 1.402 57.779 56.400 -0.039 0.000 0.809 108 E CB -0.295 29.379 29.700 -0.043 0.000 0.756 108 E HN 0.224 nan 8.360 nan 0.000 0.459 109 N N -0.394 118.270 118.700 -0.059 0.000 2.043 109 N HA -0.147 4.567 4.740 -0.043 0.000 0.193 109 N C 1.662 177.102 175.510 -0.116 0.000 1.037 109 N CA 1.938 54.929 53.050 -0.099 0.000 0.851 109 N CB -0.383 38.037 38.487 -0.112 0.000 1.027 109 N HN 0.108 nan 8.380 nan 0.000 0.422 110 V N 0.907 120.801 119.914 -0.033 0.000 2.407 110 V HA -0.143 3.951 4.120 -0.043 0.000 0.248 110 V C 2.599 178.759 176.094 0.110 0.000 1.055 110 V CA 1.706 64.053 62.300 0.079 0.000 1.049 110 V CB -0.621 31.328 31.823 0.210 0.000 0.662 110 V HN 0.391 nan 8.190 nan 0.000 0.455 111 R N 0.076 120.599 120.500 0.039 0.000 2.066 111 R HA -0.139 4.175 4.340 -0.043 0.000 0.232 111 R C 2.548 178.873 176.300 0.040 0.000 1.131 111 R CA 1.525 57.641 56.100 0.027 0.000 0.955 111 R CB -0.190 30.105 30.300 -0.008 0.000 0.851 111 R HN 0.417 nan 8.270 nan 0.000 0.432 112 R N 0.159 120.668 120.500 0.015 0.000 2.083 112 R HA -0.129 4.185 4.340 -0.043 0.000 0.237 112 R C 2.400 178.732 176.300 0.054 0.000 1.137 112 R CA 1.861 57.974 56.100 0.022 0.000 0.951 112 R CB -0.448 29.851 30.300 -0.002 0.000 0.851 112 R HN 0.288 nan 8.270 nan 0.000 0.434 113 I N 0.557 121.137 120.570 0.017 0.000 2.226 113 I HA -0.273 3.871 4.170 -0.043 0.000 0.245 113 I C 2.612 178.887 176.117 0.263 0.000 1.100 113 I CA 1.326 62.644 61.300 0.031 0.000 1.374 113 I CB -0.353 37.458 38.000 -0.315 0.000 1.057 113 I HN 0.202 nan 8.210 nan 0.000 0.413 114 A N 0.173 123.207 122.820 0.357 0.000 1.933 114 A HA -0.193 4.101 4.320 -0.043 0.000 0.218 114 A C 2.241 180.018 177.584 0.321 0.000 1.175 114 A CA 1.486 53.797 52.037 0.457 0.000 0.628 114 A CB -0.409 18.740 19.000 0.247 0.000 0.814 114 A HN 0.358 nan 8.150 nan 0.000 0.444 115 E N -0.165 120.141 120.200 0.176 0.000 2.106 115 E HA -0.100 4.224 4.350 -0.043 0.000 0.192 115 E C 2.198 178.879 176.600 0.135 0.000 0.984 115 E CA 1.302 57.765 56.400 0.104 0.000 0.806 115 E CB -0.466 29.271 29.700 0.062 0.000 0.750 115 E HN 0.424 nan 8.360 nan 0.000 0.458 116 V N 1.623 121.650 119.914 0.187 0.000 2.358 116 V HA -0.192 3.902 4.120 -0.043 0.000 0.246 116 V C 2.473 178.789 176.094 0.370 0.000 1.047 116 V CA 1.629 64.076 62.300 0.246 0.000 1.035 116 V CB -0.825 31.152 31.823 0.257 0.000 0.658 116 V HN 0.223 nan 8.190 nan 0.000 0.452 117 A N -0.003 123.051 122.820 0.390 0.000 1.978 117 A HA -0.282 4.012 4.320 -0.043 0.000 0.220 117 A C 2.349 180.194 177.584 0.435 0.000 1.170 117 A CA 2.232 54.551 52.037 0.471 0.000 0.636 117 A CB -0.491 18.843 19.000 0.557 0.000 0.810 117 A HN 0.547 nan 8.150 nan 0.000 0.448 118 K N -0.131 120.384 120.400 0.191 0.000 2.155 118 K HA -0.013 4.281 4.320 -0.043 0.000 0.203 118 K C 1.765 178.388 176.600 0.039 0.000 1.052 118 K CA 0.999 57.204 56.287 -0.136 0.000 0.948 118 K CB -0.275 31.982 32.500 -0.405 0.000 0.728 118 K HN 0.510 nan 8.250 nan 0.000 0.448 119 L N -0.031 121.246 121.223 0.091 0.000 2.027 119 L HA -0.132 4.182 4.340 -0.043 0.000 0.206 119 L C 2.305 179.183 176.870 0.014 0.000 1.074 119 L CA 1.175 56.032 54.840 0.027 0.000 0.745 119 L CB -0.566 41.477 42.059 -0.028 0.000 0.898 119 L HN 0.085 nan 8.230 nan 0.000 0.433 120 F N 0.435 120.435 119.950 0.084 0.000 2.134 120 F HA -0.222 4.278 4.527 -0.045 0.000 0.299 120 F C 2.644 178.507 175.800 0.105 0.000 1.097 120 F CA 1.445 59.498 58.000 0.088 0.000 1.264 120 F CB -0.598 38.473 39.000 0.119 0.000 1.001 120 F HN 0.007 nan 8.300 nan 0.000 0.479 121 A N -0.402 122.610 122.820 0.320 0.000 1.877 121 A HA -0.248 4.046 4.320 -0.043 0.000 0.216 121 A C 1.904 179.660 177.584 0.287 0.000 1.186 121 A CA 2.007 54.196 52.037 0.254 0.000 0.620 121 A CB -1.079 18.099 19.000 0.296 0.000 0.822 121 A HN 0.363 nan 8.150 nan 0.000 0.443 122 D N 0.052 120.596 120.400 0.240 0.000 2.133 122 D HA -0.108 4.506 4.640 -0.043 0.000 0.195 122 D C 1.918 178.369 176.300 0.251 0.000 0.997 122 D CA 1.676 55.812 54.000 0.228 0.000 0.840 122 D CB -0.225 40.607 40.800 0.053 0.000 0.947 122 D HN 0.356 nan 8.370 nan 0.000 0.452 123 A N -1.075 121.825 122.820 0.133 0.000 2.178 123 A HA 0.249 4.543 4.320 -0.043 0.000 0.218 123 A C 1.960 179.648 177.584 0.173 0.000 1.157 123 A CA 1.741 53.831 52.037 0.088 0.000 0.689 123 A CB -0.549 18.429 19.000 -0.037 0.000 0.787 123 A HN 0.581 nan 8.150 nan 0.000 0.465 124 G N -3.005 105.898 108.800 0.171 0.000 2.179 124 G HA2 -0.127 3.807 3.960 -0.043 0.000 0.220 124 G HA3 -0.127 3.807 3.960 -0.043 0.000 0.220 124 G C -0.148 174.659 174.900 -0.156 0.000 0.990 124 G CA 0.078 45.090 45.100 -0.147 0.000 0.646 124 G HN 0.352 nan 8.290 nan 0.000 0.517 125 L N 1.409 122.646 121.223 0.023 0.000 2.312 125 L HA 0.611 4.925 4.340 -0.043 0.000 0.281 125 L C 0.962 177.886 176.870 0.090 0.000 1.070 125 L CA -0.653 54.247 54.840 0.100 0.000 0.805 125 L CB 1.850 44.069 42.059 0.268 0.000 1.174 125 L HN -0.009 nan 8.230 nan 0.000 0.434 126 V N 2.594 122.550 119.914 0.070 0.000 2.450 126 V HA -0.019 4.075 4.120 -0.043 0.000 0.281 126 V C 0.243 176.394 176.094 0.096 0.000 1.019 126 V CA -0.234 62.115 62.300 0.081 0.000 1.062 126 V CB 0.632 32.493 31.823 0.064 0.000 0.979 126 V HN 0.843 nan 8.190 nan 0.000 0.477 127 C N 8.155 127.525 119.300 0.117 0.000 2.273 127 C HA 0.662 5.096 4.460 -0.043 0.000 0.328 127 C C -0.023 174.990 174.990 0.039 0.000 1.275 127 C CA -0.754 58.314 59.018 0.083 0.000 1.704 127 C CB -0.934 26.912 27.740 0.176 0.000 2.326 127 C HN 0.779 nan 8.230 nan 0.000 0.517 128 I N 6.169 126.719 120.570 -0.033 0.000 2.336 128 I HA 0.422 4.566 4.170 -0.043 0.000 0.292 128 I C 0.626 176.669 176.117 -0.123 0.000 0.991 128 I CA 0.227 61.480 61.300 -0.077 0.000 1.227 128 I CB 1.890 39.828 38.000 -0.103 0.000 1.366 128 I HN 0.729 nan 8.210 nan 0.000 0.466 129 T N 1.314 115.765 114.554 -0.172 0.000 2.856 129 T HA 0.660 4.984 4.350 -0.043 0.000 0.283 129 T C -0.213 174.266 174.700 -0.367 0.000 1.008 129 T CA -0.809 61.149 62.100 -0.237 0.000 0.997 129 T CB 1.604 70.229 68.868 -0.405 0.000 0.992 129 T HN 0.563 nan 8.240 nan 0.000 0.454 130 S N 2.002 117.405 115.700 -0.496 0.000 2.395 130 S HA 0.645 5.089 4.470 -0.043 0.000 0.207 130 S C -1.092 173.062 174.600 -0.743 0.000 1.454 130 S CA -0.848 57.062 58.200 -0.485 0.000 1.211 130 S CB -0.590 62.376 63.200 -0.390 0.000 1.093 130 S HN 0.597 nan 8.310 nan 0.000 0.472 131 F N 0.830 120.613 119.950 -0.279 0.000 2.577 131 F HA 0.576 5.078 4.527 -0.041 0.000 0.318 131 F C 1.476 177.258 175.800 -0.029 0.000 1.065 131 F CA -1.422 56.493 58.000 -0.142 0.000 0.929 131 F CB 1.065 39.974 39.000 -0.153 0.000 1.237 131 F HN 0.269 nan 8.300 nan 0.000 0.468 132 I N 0.886 121.580 120.570 0.207 0.000 2.151 132 I HA -0.306 3.838 4.170 -0.043 0.000 0.243 132 I C 1.013 177.331 176.117 0.337 0.000 1.080 132 I CA 1.505 62.928 61.300 0.204 0.000 1.339 132 I CB -0.514 37.568 38.000 0.136 0.000 1.039 132 I HN 0.779 nan 8.210 nan 0.000 0.409 133 S N -0.199 115.705 115.700 0.340 0.000 3.356 133 S HA -0.114 4.330 4.470 -0.043 0.000 0.376 133 S C -1.393 173.347 174.600 0.233 0.000 0.924 133 S CA 0.447 58.873 58.200 0.376 0.000 1.316 133 S CB -1.624 61.964 63.200 0.647 0.000 0.922 133 S HN 0.407 nan 8.310 nan 0.000 0.553 134 P HA 0.166 nan 4.420 nan 0.000 0.255 134 P C -0.261 176.727 177.300 -0.520 0.000 1.248 134 P CA 0.426 63.364 63.100 -0.270 0.000 0.807 134 P CB -0.037 31.548 31.700 -0.192 0.000 1.150 135 Y N -0.351 119.893 120.300 -0.094 0.000 2.331 135 Y HA 0.237 4.762 4.550 -0.041 0.000 0.338 135 Y C 2.048 177.878 175.900 -0.118 0.000 0.976 135 Y CA -0.059 57.977 58.100 -0.107 0.000 1.137 135 Y CB 0.929 39.358 38.460 -0.052 0.000 1.172 135 Y HN -0.298 nan 8.280 nan 0.000 0.478 136 T N 1.061 115.613 114.554 -0.003 0.000 2.746 136 T HA -0.255 4.069 4.350 -0.043 0.000 0.267 136 T C 1.902 176.576 174.700 -0.044 0.000 1.039 136 T CA 1.867 63.932 62.100 -0.059 0.000 1.142 136 T CB -0.062 68.754 68.868 -0.086 0.000 0.866 136 T HN 0.766 nan 8.240 nan 0.000 0.444 137 Q N 0.636 120.427 119.800 -0.015 0.000 2.135 137 Q HA -0.202 4.112 4.340 -0.043 0.000 0.204 137 Q C 1.498 177.452 176.000 -0.077 0.000 0.981 137 Q CA 1.855 57.625 55.803 -0.056 0.000 0.856 137 Q CB -0.077 28.624 28.738 -0.062 0.000 0.902 137 Q HN 0.414 nan 8.270 nan 0.000 0.425 138 D N -0.213 120.168 120.400 -0.032 0.000 2.162 138 D HA -0.083 4.531 4.640 -0.043 0.000 0.203 138 D C 1.913 178.140 176.300 -0.121 0.000 0.967 138 D CA 0.923 54.897 54.000 -0.044 0.000 0.840 138 D CB -0.102 40.727 40.800 0.050 0.000 0.972 138 D HN 0.333 nan 8.370 nan 0.000 0.482 139 R N 0.570 120.999 120.500 -0.119 0.000 2.115 139 R HA -0.018 4.296 4.340 -0.043 0.000 0.230 139 R C 1.731 177.783 176.300 -0.414 0.000 1.111 139 R CA 0.775 56.691 56.100 -0.305 0.000 0.976 139 R CB -0.223 29.983 30.300 -0.156 0.000 0.870 139 R HN 0.121 nan 8.270 nan 0.000 0.445 140 N N 0.874 119.407 118.700 -0.278 0.000 2.142 140 N HA -0.166 4.548 4.740 -0.043 0.000 0.186 140 N C 1.389 176.701 175.510 -0.331 0.000 1.023 140 N CA 0.963 53.835 53.050 -0.297 0.000 0.852 140 N CB -0.558 37.818 38.487 -0.185 0.000 0.998 140 N HN 0.303 nan 8.380 nan 0.000 0.424 141 N N 0.773 119.318 118.700 -0.259 0.000 2.104 141 N HA -0.158 4.556 4.740 -0.043 0.000 0.190 141 N C 1.496 176.832 175.510 -0.289 0.000 1.024 141 N CA 1.364 54.278 53.050 -0.226 0.000 0.853 141 N CB 0.017 38.411 38.487 -0.155 0.000 1.008 141 N HN 0.209 nan 8.380 nan 0.000 0.424 142 A N 1.883 124.457 122.820 -0.410 0.000 1.877 142 A HA -0.183 4.111 4.320 -0.043 0.000 0.216 142 A C 2.273 179.431 177.584 -0.710 0.000 1.186 142 A CA 1.413 53.159 52.037 -0.484 0.000 0.620 142 A CB -0.811 17.673 19.000 -0.861 0.000 0.822 142 A HN 0.435 nan 8.150 nan 0.000 0.443 143 R N -0.319 119.393 120.500 -1.314 0.000 2.096 143 R HA -0.241 4.073 4.340 -0.043 0.000 0.240 143 R C 2.306 178.233 176.300 -0.621 0.000 1.139 143 R CA 2.134 57.282 56.100 -1.586 0.000 0.952 143 R CB -0.400 29.126 30.300 -1.290 0.000 0.854 143 R HN 0.702 nan 8.270 nan 0.000 0.436 144 Q N 0.103 119.662 119.800 -0.402 0.000 2.124 144 Q HA -0.148 4.166 4.340 -0.043 0.000 0.202 144 Q C 2.240 178.156 176.000 -0.140 0.000 0.977 144 Q CA 1.789 57.461 55.803 -0.219 0.000 0.850 144 Q CB -0.119 28.512 28.738 -0.180 0.000 0.901 144 Q HN 0.455 nan 8.270 nan 0.000 0.429 145 I N -0.093 120.406 120.570 -0.117 0.000 2.286 145 I HA -0.298 3.846 4.170 -0.043 0.000 0.248 145 I C 1.848 177.934 176.117 -0.052 0.000 1.115 145 I CA 1.260 62.523 61.300 -0.061 0.000 1.392 145 I CB -0.145 37.842 38.000 -0.022 0.000 1.065 145 I HN 0.259 nan 8.210 nan 0.000 0.418 146 H N 0.346 119.360 119.070 -0.094 0.000 2.307 146 H HA -0.093 4.435 4.556 -0.046 0.000 0.303 146 H C 2.111 177.414 175.328 -0.042 0.000 1.073 146 H CA 1.225 57.265 56.048 -0.012 0.000 1.338 146 H CB -0.228 29.591 29.762 0.094 0.000 1.389 146 H HN 0.246 nan 8.280 nan 0.000 0.503 147 E N -0.139 120.076 120.200 0.024 0.000 2.147 147 E HA -0.159 4.165 4.350 -0.043 0.000 0.199 147 E C 2.053 178.635 176.600 -0.031 0.000 1.005 147 E CA 1.019 57.405 56.400 -0.023 0.000 0.810 147 E CB -0.284 29.369 29.700 -0.079 0.000 0.736 147 E HN 0.569 nan 8.360 nan 0.000 0.460 148 G N -0.287 108.483 108.800 -0.050 0.000 2.956 148 G HA2 0.097 4.031 3.960 -0.043 0.000 0.207 148 G HA3 0.097 4.031 3.960 -0.043 0.000 0.207 148 G C 0.830 175.694 174.900 -0.059 0.000 1.162 148 G CA 0.488 45.553 45.100 -0.059 0.000 0.796 148 G HN 0.253 nan 8.290 nan 0.000 0.527 149 A N -0.568 122.226 122.820 -0.042 0.000 2.592 149 A HA 0.546 4.840 4.320 -0.043 0.000 0.290 149 A C 1.227 178.810 177.584 -0.002 0.000 0.998 149 A CA 0.710 52.724 52.037 -0.038 0.000 0.983 149 A CB 0.039 19.004 19.000 -0.058 0.000 1.240 149 A HN 0.587 nan 8.150 nan 0.000 0.535 150 S N -0.737 114.969 115.700 0.010 0.000 3.521 150 S HA -0.175 4.269 4.470 -0.043 0.000 0.362 150 S C -0.008 174.641 174.600 0.081 0.000 1.044 150 S CA 1.099 59.319 58.200 0.034 0.000 1.091 150 S CB -2.013 61.199 63.200 0.020 0.000 0.908 150 S HN 0.583 nan 8.310 nan 0.000 0.473 151 L N 1.070 122.358 121.223 0.109 0.000 2.309 151 L HA 0.503 4.817 4.340 -0.043 0.000 0.282 151 L C -2.056 174.899 176.870 0.141 0.000 1.036 151 L CA -2.481 52.465 54.840 0.177 0.000 0.806 151 L CB 0.985 43.178 42.059 0.222 0.000 1.220 151 L HN -0.101 nan 8.230 nan 0.000 0.429 152 P HA 0.095 nan 4.420 nan 0.000 0.269 152 P C -1.258 175.847 177.300 -0.325 0.000 1.209 152 P CA 0.054 63.048 63.100 -0.178 0.000 0.776 152 P CB 0.397 31.990 31.700 -0.177 0.000 0.876 153 F N 3.038 122.518 119.950 -0.783 0.000 2.607 153 F HA 0.534 5.042 4.527 -0.031 0.000 0.322 153 F C -1.841 173.515 175.800 -0.740 0.000 1.176 153 F CA -0.869 56.749 58.000 -0.638 0.000 0.977 153 F CB 0.954 39.713 39.000 -0.402 0.000 1.242 153 F HN 0.098 nan 8.300 nan 0.000 0.465 154 F N 4.597 124.369 119.950 -0.296 0.000 2.445 154 F HA 0.360 4.863 4.527 -0.040 0.000 0.348 154 F C -0.069 175.604 175.800 -0.212 0.000 1.125 154 F CA -0.806 57.119 58.000 -0.125 0.000 0.983 154 F CB 1.624 40.584 39.000 -0.066 0.000 1.198 154 F HN 0.444 nan 8.300 nan 0.000 0.436 155 E N 3.039 123.325 120.200 0.143 0.000 2.200 155 E HA 0.533 4.857 4.350 -0.043 0.000 0.283 155 E C -1.395 175.336 176.600 0.219 0.000 1.015 155 E CA -0.466 56.056 56.400 0.203 0.000 0.819 155 E CB 1.286 31.172 29.700 0.309 0.000 1.081 155 E HN 0.475 nan 8.360 nan 0.000 0.397 156 V N 6.354 126.403 119.914 0.224 0.000 2.380 156 V HA 0.158 4.252 4.120 -0.043 0.000 0.286 156 V C -0.633 175.627 176.094 0.277 0.000 1.015 156 V CA -0.838 61.578 62.300 0.193 0.000 0.834 156 V CB 0.803 32.687 31.823 0.102 0.000 1.009 156 V HN 0.625 nan 8.190 nan 0.000 0.428 157 F N 6.272 126.287 119.950 0.108 0.000 2.494 157 F HA 0.365 4.869 4.527 -0.038 0.000 0.369 157 F C 0.222 176.056 175.800 0.057 0.000 1.098 157 F CA -0.565 57.504 58.000 0.115 0.000 1.154 157 F CB 0.957 40.031 39.000 0.122 0.000 1.103 157 F HN 0.253 nan 8.300 nan 0.000 0.549 158 V N 6.768 126.802 119.914 0.201 0.000 2.299 158 V HA 0.082 4.176 4.120 -0.043 0.000 0.255 158 V C -0.259 175.658 176.094 -0.296 0.000 1.100 158 V CA -0.445 61.808 62.300 -0.078 0.000 0.938 158 V CB 0.441 32.258 31.823 -0.010 0.000 1.139 158 V HN 0.562 nan 8.190 nan 0.000 0.490 159 D N 4.527 124.553 120.400 -0.624 0.000 2.412 159 D HA 0.634 5.248 4.640 -0.043 0.000 0.224 159 D C -0.176 175.886 176.300 -0.397 0.000 1.093 159 D CA 0.024 53.500 54.000 -0.874 0.000 0.850 159 D CB 1.520 41.538 40.800 -1.305 0.000 1.046 159 D HN 0.604 nan 8.370 nan 0.000 0.507 160 A N 4.193 126.856 122.820 -0.261 0.000 2.414 160 A HA 0.723 5.017 4.320 -0.043 0.000 0.306 160 A C -2.658 174.829 177.584 -0.161 0.000 1.054 160 A CA -1.476 50.443 52.037 -0.196 0.000 0.724 160 A CB 1.285 20.181 19.000 -0.173 0.000 1.267 160 A HN 0.406 nan 8.150 nan 0.000 0.418 161 P HA 0.160 nan 4.420 nan 0.000 0.269 161 P C 1.050 178.238 177.300 -0.186 0.000 1.215 161 P CA -0.462 62.550 63.100 -0.145 0.000 0.780 161 P CB 0.583 32.164 31.700 -0.198 0.000 0.898 162 L N 2.964 124.152 121.223 -0.058 0.000 2.043 162 L HA -0.237 4.077 4.340 -0.043 0.000 0.212 162 L C 2.438 179.221 176.870 -0.146 0.000 1.075 162 L CA 1.895 56.706 54.840 -0.049 0.000 0.752 162 L CB -1.208 40.882 42.059 0.051 0.000 0.891 162 L HN 0.551 nan 8.230 nan 0.000 0.432 163 H N -2.109 116.899 119.070 -0.104 0.000 2.387 163 H HA -0.087 4.443 4.556 -0.043 0.000 0.299 163 H C 1.974 177.213 175.328 -0.149 0.000 1.090 163 H CA 1.856 57.827 56.048 -0.128 0.000 1.332 163 H CB -0.975 28.741 29.762 -0.078 0.000 1.386 163 H HN 0.319 nan 8.280 nan 0.000 0.516 164 V N 1.343 120.882 119.914 -0.624 0.000 2.358 164 V HA -0.257 3.837 4.120 -0.043 0.000 0.246 164 V C 3.181 179.122 176.094 -0.256 0.000 1.047 164 V CA 1.592 63.650 62.300 -0.403 0.000 1.035 164 V CB -0.851 30.718 31.823 -0.424 0.000 0.658 164 V HN 0.536 nan 8.190 nan 0.000 0.452 165 C N -0.135 119.013 119.300 -0.253 0.000 2.425 165 C HA -0.171 4.263 4.460 -0.043 0.000 0.277 165 C C 2.754 177.525 174.990 -0.366 0.000 1.280 165 C CA 1.393 60.300 59.018 -0.185 0.000 1.744 165 C CB -0.883 26.824 27.740 -0.055 0.000 1.989 165 C HN 0.691 nan 8.230 nan 0.000 0.491 166 E N 0.720 120.516 120.200 -0.673 0.000 2.152 166 E HA -0.202 4.122 4.350 -0.043 0.000 0.192 166 E C 2.385 178.785 176.600 -0.334 0.000 0.983 166 E CA 0.913 56.778 56.400 -0.892 0.000 0.818 166 E CB -0.125 29.069 29.700 -0.843 0.000 0.758 166 E HN 0.825 nan 8.360 nan 0.000 0.467 167 Q N -0.256 119.418 119.800 -0.211 0.000 2.331 167 Q HA -0.064 4.250 4.340 -0.043 0.000 0.203 167 Q C 1.908 177.862 176.000 -0.077 0.000 0.944 167 Q CA 0.406 56.145 55.803 -0.106 0.000 0.892 167 Q CB -0.007 28.692 28.738 -0.065 0.000 0.983 167 Q HN 0.113 nan 8.270 nan 0.000 0.482 168 R N 1.153 121.601 120.500 -0.086 0.000 2.090 168 R HA -0.084 4.230 4.340 -0.043 0.000 0.228 168 R C 0.330 176.627 176.300 -0.005 0.000 1.110 168 R CA 0.855 56.930 56.100 -0.043 0.000 0.973 168 R CB -0.336 29.941 30.300 -0.038 0.000 0.869 168 R HN 0.236 nan 8.270 nan 0.000 0.440 169 D N 0.722 121.133 120.400 0.019 0.000 2.916 169 D HA -0.119 4.495 4.640 -0.043 0.000 0.209 169 D C 1.016 177.361 176.300 0.075 0.000 1.255 169 D CA 0.517 54.586 54.000 0.115 0.000 0.627 169 D CB -0.266 40.583 40.800 0.083 0.000 0.959 169 D HN 0.162 nan 8.370 nan 0.000 0.393 170 V N -1.318 118.636 119.914 0.067 0.000 2.392 170 V HA -0.193 3.901 4.120 -0.043 0.000 0.249 170 V C 1.766 177.873 176.094 0.022 0.000 1.059 170 V CA 1.561 63.880 62.300 0.031 0.000 1.051 170 V CB -0.302 31.533 31.823 0.019 0.000 0.658 170 V HN 0.292 nan 8.190 nan 0.000 0.455 171 K N 0.568 120.986 120.400 0.031 0.000 2.514 171 K HA 0.411 4.705 4.320 -0.043 0.000 0.207 171 K C 1.181 177.782 176.600 0.002 0.000 1.035 171 K CA 0.386 56.680 56.287 0.012 0.000 1.113 171 K CB 0.599 33.105 32.500 0.009 0.000 0.846 171 K HN 0.642 nan 8.250 nan 0.000 0.491 172 G N 1.923 110.732 108.800 0.015 0.000 2.321 172 G HA2 -0.280 3.654 3.960 -0.043 0.000 0.287 172 G HA3 -0.280 3.654 3.960 -0.043 0.000 0.287 172 G C 0.616 175.486 174.900 -0.050 0.000 1.018 172 G CA 0.304 45.404 45.100 -0.001 0.000 0.855 172 G HN 0.328 nan 8.290 nan 0.000 0.507 173 L N -2.082 119.091 121.223 -0.083 0.000 2.162 173 L HA 0.088 4.402 4.340 -0.043 0.000 0.205 173 L C 2.581 179.130 176.870 -0.536 0.000 1.086 173 L CA 0.960 55.631 54.840 -0.281 0.000 0.778 173 L CB -0.289 41.620 42.059 -0.250 0.000 0.928 173 L HN 0.341 nan 8.230 nan 0.000 0.446 174 Y N 0.135 120.222 120.300 -0.355 0.000 2.224 174 Y HA -0.264 4.260 4.550 -0.044 0.000 0.289 174 Y C 2.659 178.404 175.900 -0.257 0.000 1.146 174 Y CA 1.368 59.253 58.100 -0.359 0.000 1.182 174 Y CB -0.266 38.100 38.460 -0.157 0.000 0.983 174 Y HN 0.053 nan 8.280 nan 0.000 0.524 175 K N 0.735 121.122 120.400 -0.022 0.000 2.044 175 K HA -0.254 4.040 4.320 -0.043 0.000 0.210 175 K C 1.963 178.505 176.600 -0.097 0.000 1.049 175 K CA 1.883 58.143 56.287 -0.046 0.000 0.927 175 K CB -0.126 32.355 32.500 -0.032 0.000 0.713 175 K HN 0.246 nan 8.250 nan 0.000 0.443 176 K N -0.386 119.923 120.400 -0.152 0.000 2.097 176 K HA -0.099 4.195 4.320 -0.043 0.000 0.205 176 K C 2.082 178.552 176.600 -0.218 0.000 1.050 176 K CA 1.077 57.264 56.287 -0.166 0.000 0.938 176 K CB -0.057 32.340 32.500 -0.171 0.000 0.718 176 K HN 0.201 nan 8.250 nan 0.000 0.442 177 A N 1.399 123.993 122.820 -0.376 0.000 1.898 177 A HA -0.111 4.183 4.320 -0.043 0.000 0.216 177 A C 1.984 179.472 177.584 -0.160 0.000 1.181 177 A CA 1.087 52.892 52.037 -0.387 0.000 0.620 177 A CB -0.171 18.322 19.000 -0.846 0.000 0.819 177 A HN 0.091 nan 8.150 nan 0.000 0.442 178 R N -0.344 120.092 120.500 -0.107 0.000 2.148 178 R HA 0.083 4.397 4.340 -0.043 0.000 0.223 178 R C 1.957 178.236 176.300 -0.034 0.000 1.088 178 R CA 1.107 57.186 56.100 -0.035 0.000 0.985 178 R CB -0.938 29.358 30.300 -0.007 0.000 0.880 178 R HN 0.488 nan 8.270 nan 0.000 0.451 179 A N -0.096 122.693 122.820 -0.051 0.000 2.238 179 A HA 0.274 4.568 4.320 -0.043 0.000 0.208 179 A C 1.288 178.853 177.584 -0.033 0.000 1.177 179 A CA 0.843 52.857 52.037 -0.038 0.000 0.804 179 A CB -0.131 18.844 19.000 -0.041 0.000 0.823 179 A HN 0.391 nan 8.150 nan 0.000 0.482 180 G N -0.844 107.933 108.800 -0.037 0.000 2.157 180 G HA2 -0.248 3.686 3.960 -0.043 0.000 0.248 180 G HA3 -0.248 3.686 3.960 -0.043 0.000 0.248 180 G C 0.571 175.455 174.900 -0.027 0.000 0.979 180 G CA 0.534 45.620 45.100 -0.024 0.000 0.650 180 G HN 0.553 nan 8.290 nan 0.000 0.529 181 E N -0.737 119.434 120.200 -0.048 0.000 2.318 181 E HA 0.207 4.531 4.350 -0.043 0.000 0.193 181 E C 0.753 177.328 176.600 -0.043 0.000 0.998 181 E CA 0.493 56.867 56.400 -0.043 0.000 0.859 181 E CB 0.404 30.073 29.700 -0.053 0.000 0.812 181 E HN 0.626 nan 8.360 nan 0.000 0.492 182 I N 2.714 123.245 120.570 -0.064 0.000 2.439 182 I HA 0.127 4.271 4.170 -0.043 0.000 0.285 182 I C -0.171 175.954 176.117 0.012 0.000 1.021 182 I CA -0.808 60.471 61.300 -0.036 0.000 1.091 182 I CB 1.446 39.401 38.000 -0.074 0.000 1.242 182 I HN -0.156 nan 8.210 nan 0.000 0.439 183 K N 4.714 125.138 120.400 0.039 0.000 2.118 183 K HA 0.577 4.871 4.320 -0.043 0.000 0.267 183 K C 0.621 177.273 176.600 0.087 0.000 0.991 183 K CA -0.008 56.316 56.287 0.062 0.000 0.916 183 K CB 1.609 34.141 32.500 0.053 0.000 1.041 183 K HN 0.786 nan 8.250 nan 0.000 0.455 184 G N 2.240 111.098 108.800 0.096 0.000 2.198 184 G HA2 -0.303 3.631 3.960 -0.043 0.000 0.260 184 G HA3 -0.303 3.631 3.960 -0.043 0.000 0.260 184 G C -0.444 174.504 174.900 0.079 0.000 1.025 184 G CA 0.144 45.302 45.100 0.096 0.000 0.769 184 G HN 0.666 nan 8.290 nan 0.000 0.507 185 F N 2.210 122.123 119.950 -0.061 0.000 2.456 185 F HA 0.495 4.997 4.527 -0.041 0.000 0.358 185 F C 1.241 177.004 175.800 -0.063 0.000 1.095 185 F CA 0.251 58.177 58.000 -0.123 0.000 1.216 185 F CB 0.757 39.656 39.000 -0.168 0.000 1.125 185 F HN 0.075 nan 8.300 nan 0.000 0.549 186 T N 5.208 119.440 114.554 -0.538 0.000 2.867 186 T HA 0.368 4.692 4.350 -0.043 0.000 0.297 186 T C 0.931 175.591 174.700 -0.066 0.000 0.989 186 T CA 1.052 62.997 62.100 -0.259 0.000 1.159 186 T CB 0.274 68.967 68.868 -0.293 0.000 0.928 186 T HN 1.074 nan 8.240 nan 0.000 0.538 187 G N 2.513 111.354 108.800 0.067 0.000 2.213 187 G HA2 -0.220 3.714 3.960 -0.043 0.000 0.236 187 G HA3 -0.220 3.714 3.960 -0.043 0.000 0.236 187 G C 0.565 175.577 174.900 0.186 0.000 0.991 187 G CA 0.265 45.452 45.100 0.146 0.000 0.629 187 G HN 0.647 nan 8.290 nan 0.000 0.517 188 I N 0.508 121.198 120.570 0.200 0.000 4.791 188 I HA 0.255 4.399 4.170 -0.043 0.000 0.235 188 I C 1.750 177.942 176.117 0.125 0.000 1.007 188 I CA 0.866 62.275 61.300 0.183 0.000 1.764 188 I CB 0.058 38.194 38.000 0.228 0.000 1.526 188 I HN 0.087 nan 8.210 nan 0.000 0.462 189 D N -0.691 119.781 120.400 0.120 0.000 2.395 189 D HA 0.153 4.767 4.640 -0.043 0.000 0.213 189 D C 0.089 176.436 176.300 0.079 0.000 1.110 189 D CA 0.089 54.142 54.000 0.089 0.000 0.835 189 D CB 0.431 41.279 40.800 0.079 0.000 0.965 189 D HN -0.057 nan 8.370 nan 0.000 0.505 190 S N -0.269 115.475 115.700 0.072 0.000 2.542 190 S HA 0.448 4.892 4.470 -0.043 0.000 0.293 190 S C -0.681 173.930 174.600 0.018 0.000 1.089 190 S CA -0.744 57.483 58.200 0.044 0.000 0.961 190 S CB 2.226 65.449 63.200 0.038 0.000 1.062 190 S HN -0.051 nan 8.310 nan 0.000 0.483 191 E N 1.066 121.255 120.200 -0.018 0.000 2.313 191 E HA 0.364 4.688 4.350 -0.043 0.000 0.272 191 E C -1.463 175.094 176.600 -0.071 0.000 1.038 191 E CA -0.230 56.152 56.400 -0.031 0.000 0.863 191 E CB 0.521 30.195 29.700 -0.044 0.000 1.060 191 E HN 0.507 nan 8.360 nan 0.000 0.402 192 Y N 1.448 121.678 120.300 -0.116 0.000 2.335 192 Y HA 0.276 4.804 4.550 -0.037 0.000 0.338 192 Y C -0.608 175.220 175.900 -0.119 0.000 0.977 192 Y CA -0.603 57.418 58.100 -0.132 0.000 1.114 192 Y CB 0.995 39.420 38.460 -0.058 0.000 1.182 192 Y HN 0.420 nan 8.280 nan 0.000 0.463 193 E N 6.047 125.789 120.200 -0.764 0.000 2.046 193 E HA 0.219 4.543 4.350 -0.043 0.000 0.279 193 E C -0.898 175.253 176.600 -0.749 0.000 0.989 193 E CA -0.726 55.352 56.400 -0.536 0.000 0.798 193 E CB 0.927 30.433 29.700 -0.324 0.000 1.086 193 E HN 0.517 nan 8.360 nan 0.000 0.399 194 K N 3.543 123.681 120.400 -0.438 0.000 2.326 194 K HA 0.171 4.465 4.320 -0.043 0.000 0.275 194 K C -2.285 174.080 176.600 -0.392 0.000 1.018 194 K CA -1.555 54.459 56.287 -0.455 0.000 0.962 194 K CB 0.053 32.404 32.500 -0.247 0.000 0.953 194 K HN 0.222 nan 8.250 nan 0.000 0.475 195 P HA 0.006 nan 4.420 nan 0.000 0.271 195 P C -0.329 176.911 177.300 -0.099 0.000 1.216 195 P CA -0.038 62.945 63.100 -0.196 0.000 0.776 195 P CB 0.765 32.402 31.700 -0.104 0.000 0.881 196 E N 1.869 122.043 120.200 -0.045 0.000 2.046 196 E HA 0.055 4.379 4.350 -0.043 0.000 0.190 196 E C 0.354 176.975 176.600 0.035 0.000 0.982 196 E CA 0.906 57.304 56.400 -0.004 0.000 0.800 196 E CB 0.039 29.733 29.700 -0.009 0.000 0.756 196 E HN 0.459 nan 8.360 nan 0.000 0.449 197 A N 2.031 124.876 122.820 0.042 0.000 3.007 197 A HA 0.299 4.593 4.320 -0.043 0.000 0.314 197 A C -2.523 175.112 177.584 0.084 0.000 1.153 197 A CA -1.143 50.934 52.037 0.067 0.000 0.780 197 A CB 0.219 19.250 19.000 0.051 0.000 1.258 197 A HN -0.010 nan 8.150 nan 0.000 0.460 198 P HA 0.371 nan 4.420 nan 0.000 0.277 198 P C 0.336 177.722 177.300 0.143 0.000 1.271 198 P CA -0.130 63.058 63.100 0.147 0.000 0.795 198 P CB 1.039 32.857 31.700 0.198 0.000 1.101 199 E N -1.056 119.244 120.200 0.166 0.000 2.268 199 E HA 0.007 4.331 4.350 -0.043 0.000 0.195 199 E C 0.195 176.856 176.600 0.101 0.000 0.995 199 E CA 0.918 57.409 56.400 0.152 0.000 0.836 199 E CB -0.185 29.655 29.700 0.233 0.000 0.763 199 E HN 0.145 nan 8.360 nan 0.000 0.491 200 L N -0.667 120.622 121.223 0.110 0.000 2.565 200 L HA 0.335 4.649 4.340 -0.043 0.000 0.261 200 L C -1.681 175.250 176.870 0.101 0.000 0.932 200 L CA -0.917 53.965 54.840 0.070 0.000 0.878 200 L CB 1.995 44.069 42.059 0.026 0.000 1.333 200 L HN -0.296 nan 8.230 nan 0.000 0.409 201 V N 5.769 125.722 119.914 0.066 0.000 2.398 201 V HA 0.514 4.608 4.120 -0.043 0.000 0.286 201 V C -0.115 175.947 176.094 -0.053 0.000 1.026 201 V CA -0.515 61.806 62.300 0.035 0.000 0.868 201 V CB 1.478 33.327 31.823 0.043 0.000 0.982 201 V HN 0.600 nan 8.190 nan 0.000 0.443 202 L N 5.110 126.268 121.223 -0.108 0.000 2.276 202 L HA 0.513 4.827 4.340 -0.043 0.000 0.286 202 L C -0.199 176.554 176.870 -0.195 0.000 1.024 202 L CA -0.671 54.092 54.840 -0.128 0.000 0.826 202 L CB 1.424 43.423 42.059 -0.101 0.000 1.211 202 L HN 0.542 nan 8.230 nan 0.000 0.422 203 K N 1.229 121.534 120.400 -0.159 0.000 2.268 203 K HA 0.184 4.478 4.320 -0.043 0.000 0.276 203 K C 1.062 177.584 176.600 -0.130 0.000 1.080 203 K CA -0.169 56.019 56.287 -0.164 0.000 0.910 203 K CB 1.013 33.437 32.500 -0.126 0.000 1.163 203 K HN 0.583 nan 8.250 nan 0.000 0.465 204 T N -2.015 112.454 114.554 -0.142 0.000 3.057 204 T HA -0.055 4.269 4.350 -0.043 0.000 0.254 204 T C 1.342 175.981 174.700 -0.102 0.000 1.094 204 T CA 0.388 62.420 62.100 -0.114 0.000 1.088 204 T CB 0.035 68.834 68.868 -0.115 0.000 0.934 204 T HN 0.414 nan 8.240 nan 0.000 0.497 205 D N 2.360 122.693 120.400 -0.112 0.000 2.277 205 D HA -0.043 4.571 4.640 -0.043 0.000 0.208 205 D C 1.922 178.178 176.300 -0.074 0.000 0.962 205 D CA 1.123 55.063 54.000 -0.100 0.000 0.865 205 D CB -0.021 40.705 40.800 -0.124 0.000 0.939 205 D HN 0.572 nan 8.370 nan 0.000 0.510 206 S N -2.035 113.622 115.700 -0.072 0.000 2.666 206 S HA 0.283 4.727 4.470 -0.043 0.000 0.239 206 S C 0.397 174.964 174.600 -0.054 0.000 1.031 206 S CA -0.745 57.422 58.200 -0.055 0.000 1.015 206 S CB -0.372 62.799 63.200 -0.049 0.000 0.981 206 S HN 0.134 nan 8.310 nan 0.000 0.547 207 C N 3.141 122.403 119.300 -0.063 0.000 2.401 207 C HA 0.779 5.213 4.460 -0.043 0.000 0.356 207 C C -0.325 174.632 174.990 -0.055 0.000 1.192 207 C CA -0.612 58.371 59.018 -0.059 0.000 2.028 207 C CB 1.392 29.091 27.740 -0.068 0.000 2.344 207 C HN 0.749 nan 8.230 nan 0.000 0.525 208 D N 0.356 120.727 120.400 -0.048 0.000 2.326 208 D HA 0.218 4.832 4.640 -0.043 0.000 0.251 208 D C 0.897 177.168 176.300 -0.048 0.000 1.023 208 D CA -0.616 53.357 54.000 -0.044 0.000 0.966 208 D CB 0.792 41.572 40.800 -0.034 0.000 1.156 208 D HN 0.334 nan 8.370 nan 0.000 0.494 209 V N 1.034 120.920 119.914 -0.045 0.000 2.490 209 V HA -0.251 3.843 4.120 -0.043 0.000 0.250 209 V C 1.441 177.507 176.094 -0.047 0.000 1.061 209 V CA 1.755 64.026 62.300 -0.049 0.000 1.064 209 V CB -0.825 30.970 31.823 -0.046 0.000 0.670 209 V HN 0.512 nan 8.190 nan 0.000 0.461 210 N N 0.966 119.645 118.700 -0.035 0.000 2.037 210 N HA -0.222 4.492 4.740 -0.043 0.000 0.196 210 N C 1.522 177.004 175.510 -0.046 0.000 1.034 210 N CA 2.292 55.325 53.050 -0.028 0.000 0.861 210 N CB -0.483 37.995 38.487 -0.016 0.000 1.039 210 N HN 0.648 nan 8.380 nan 0.000 0.427 211 D N 0.117 120.487 120.400 -0.051 0.000 2.354 211 D HA 0.085 4.699 4.640 -0.043 0.000 0.209 211 D C 1.817 178.070 176.300 -0.077 0.000 1.015 211 D CA 0.008 53.972 54.000 -0.061 0.000 0.867 211 D CB 0.059 40.830 40.800 -0.049 0.000 0.933 211 D HN 0.252 nan 8.370 nan 0.000 0.520 212 C N 0.438 119.691 119.300 -0.079 0.000 2.432 212 C HA -0.091 4.343 4.460 -0.043 0.000 0.277 212 C C 2.892 177.814 174.990 -0.114 0.000 1.249 212 C CA 0.194 59.158 59.018 -0.090 0.000 1.725 212 C CB -0.808 26.881 27.740 -0.085 0.000 2.028 212 C HN 0.156 nan 8.230 nan 0.000 0.477 213 V N 0.535 120.377 119.914 -0.120 0.000 2.282 213 V HA -0.268 3.826 4.120 -0.043 0.000 0.249 213 V C 2.568 178.511 176.094 -0.251 0.000 1.057 213 V CA 2.283 64.480 62.300 -0.172 0.000 1.032 213 V CB -0.763 30.976 31.823 -0.140 0.000 0.645 213 V HN 0.497 nan 8.190 nan 0.000 0.447 214 Q N -0.370 119.307 119.800 -0.205 0.000 2.167 214 Q HA -0.172 4.142 4.340 -0.043 0.000 0.202 214 Q C 2.233 178.120 176.000 -0.188 0.000 0.970 214 Q CA 1.587 57.259 55.803 -0.219 0.000 0.855 214 Q CB -0.320 28.341 28.738 -0.129 0.000 0.911 214 Q HN 0.680 nan 8.270 nan 0.000 0.438 215 Q N -1.099 118.613 119.800 -0.146 0.000 2.124 215 Q HA -0.127 4.187 4.340 -0.043 0.000 0.202 215 Q C 1.934 177.842 176.000 -0.153 0.000 0.977 215 Q CA 1.671 57.398 55.803 -0.127 0.000 0.850 215 Q CB 0.085 28.765 28.738 -0.097 0.000 0.901 215 Q HN 0.275 nan 8.270 nan 0.000 0.429 216 V N -0.253 119.555 119.914 -0.178 0.000 2.453 216 V HA -0.184 3.910 4.120 -0.043 0.000 0.247 216 V C 2.172 178.113 176.094 -0.256 0.000 1.048 216 V CA 1.157 63.339 62.300 -0.196 0.000 1.049 216 V CB -0.390 31.328 31.823 -0.174 0.000 0.672 216 V HN 0.164 nan 8.190 nan 0.000 0.457 217 V N 0.279 120.002 119.914 -0.319 0.000 2.407 217 V HA -0.209 3.885 4.120 -0.043 0.000 0.248 217 V C 2.603 178.551 176.094 -0.243 0.000 1.055 217 V CA 1.881 63.965 62.300 -0.360 0.000 1.049 217 V CB -0.617 30.837 31.823 -0.616 0.000 0.662 217 V HN 0.617 nan 8.190 nan 0.000 0.455 218 E N -0.124 119.955 120.200 -0.201 0.000 2.110 218 E HA -0.230 4.094 4.350 -0.043 0.000 0.193 218 E C 2.182 178.690 176.600 -0.154 0.000 0.988 218 E CA 1.237 57.550 56.400 -0.144 0.000 0.804 218 E CB -0.360 29.274 29.700 -0.111 0.000 0.745 218 E HN 0.482 nan 8.360 nan 0.000 0.458 219 L N 1.278 122.386 121.223 -0.192 0.000 2.012 219 L HA -0.159 4.155 4.340 -0.043 0.000 0.210 219 L C 2.285 178.948 176.870 -0.344 0.000 1.073 219 L CA 1.486 56.177 54.840 -0.247 0.000 0.748 219 L CB -0.552 41.341 42.059 -0.276 0.000 0.891 219 L HN 0.045 nan 8.230 nan 0.000 0.431 220 L N -0.297 120.708 121.223 -0.363 0.000 2.083 220 L HA -0.215 4.099 4.340 -0.043 0.000 0.209 220 L C 2.386 179.152 176.870 -0.175 0.000 1.083 220 L CA 1.058 55.698 54.840 -0.332 0.000 0.752 220 L CB -0.827 41.080 42.059 -0.254 0.000 0.899 220 L HN 0.412 nan 8.230 nan 0.000 0.433 221 N N 0.298 118.917 118.700 -0.134 0.000 2.039 221 N HA -0.192 4.522 4.740 -0.043 0.000 0.193 221 N C 1.711 177.186 175.510 -0.058 0.000 1.044 221 N CA 1.373 54.380 53.050 -0.073 0.000 0.847 221 N CB -0.302 38.149 38.487 -0.061 0.000 1.030 221 N HN 0.373 nan 8.380 nan 0.000 0.422 222 E N 0.142 120.298 120.200 -0.073 0.000 2.147 222 E HA -0.193 4.131 4.350 -0.043 0.000 0.199 222 E C 1.432 178.017 176.600 -0.025 0.000 1.005 222 E CA 1.092 57.465 56.400 -0.046 0.000 0.810 222 E CB -0.027 29.640 29.700 -0.054 0.000 0.736 222 E HN 0.097 nan 8.360 nan 0.000 0.460 223 R N 0.216 120.685 120.500 -0.052 0.000 2.427 223 R HA 0.007 4.321 4.340 -0.043 0.000 0.262 223 R C -0.649 175.687 176.300 0.061 0.000 0.943 223 R CA 0.237 56.346 56.100 0.015 0.000 1.081 223 R CB 0.397 30.677 30.300 -0.034 0.000 1.166 223 R HN 0.003 nan 8.270 nan 0.000 0.534 224 D N -0.784 119.632 120.400 0.027 0.000 3.068 224 D HA -0.192 4.422 4.640 -0.043 0.000 0.218 224 D C 0.416 176.751 176.300 0.058 0.000 1.145 224 D CA 0.774 54.803 54.000 0.048 0.000 0.896 224 D CB -0.878 39.964 40.800 0.070 0.000 1.105 224 D HN 0.239 nan 8.370 nan 0.000 0.423 225 I N -0.952 119.640 120.570 0.036 0.000 2.927 225 I HA 0.030 4.174 4.170 -0.043 0.000 0.268 225 I C 0.972 177.102 176.117 0.021 0.000 1.153 225 I CA 0.585 61.912 61.300 0.044 0.000 1.459 225 I CB -0.057 37.983 38.000 0.067 0.000 1.149 225 I HN -0.056 nan 8.210 nan 0.000 0.443 226 L N 2.038 123.260 121.223 -0.001 0.000 2.322 226 L HA 0.473 4.787 4.340 -0.043 0.000 0.281 226 L C -2.146 174.735 176.870 0.018 0.000 1.014 226 L CA -1.699 53.150 54.840 0.015 0.000 0.815 226 L CB 0.722 42.782 42.059 0.002 0.000 1.247 226 L HN -0.116 nan 8.230 nan 0.000 0.421 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.120 63.100 0.034 0.000 0.800 227 P CB 0.000 31.725 31.700 0.042 0.000 0.726