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 2za0_1_B DATA FIRST_RESID 9 DATA SEQUENCE SGLTDETAFS CCSDPDPSTK DFLLQQTMLR IKDPKKSLDF YTRVLGLTLL DATA SEQUENCE QKLDFPAMKF SLYFLAYEDK NDIPKDKSEK TAWTFSRKAT LELTHNWGTE DATA SEQUENCE DDETQSYHNG NSDPRGFGHI GIAVPDVYSA CKRFEELGVK FVKKPDDGKM DATA SEQUENCE KGLAFIQDPD GYWIEILNPN KIATII 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.592 174.600 -0.013 0.000 1.055 9 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 9 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 10 G N -0.030 108.760 108.800 -0.017 0.000 2.531 10 G HA2 0.619 4.580 3.960 0.001 0.000 0.281 10 G HA3 0.619 4.580 3.960 0.001 0.000 0.281 10 G C -0.828 174.051 174.900 -0.034 0.000 1.382 10 G CA -0.980 44.108 45.100 -0.021 0.000 1.045 10 G HN 0.637 nan 8.290 nan 0.000 0.533 11 L N 0.489 121.685 121.223 -0.044 0.000 2.395 11 L HA 0.331 4.671 4.340 0.001 0.000 0.269 11 L C 1.454 178.268 176.870 -0.094 0.000 1.133 11 L CA -0.149 54.652 54.840 -0.064 0.000 0.812 11 L CB 1.180 43.197 42.059 -0.071 0.000 1.125 11 L HN 0.703 nan 8.230 nan 0.000 0.452 12 T N -2.374 112.117 114.554 -0.106 0.000 2.828 12 T HA 0.147 4.497 4.350 0.001 0.000 0.290 12 T C 0.723 175.271 174.700 -0.254 0.000 1.019 12 T CA -0.705 61.314 62.100 -0.136 0.000 1.031 12 T CB 0.669 69.474 68.868 -0.104 0.000 1.001 12 T HN 0.507 nan 8.240 nan 0.000 0.531 13 D N 0.079 120.273 120.400 -0.343 0.000 2.123 13 D HA -0.116 4.524 4.640 0.001 0.000 0.196 13 D C 1.887 177.706 176.300 -0.801 0.000 0.992 13 D CA 1.478 55.013 54.000 -0.776 0.000 0.833 13 D CB -0.259 40.165 40.800 -0.628 0.000 0.954 13 D HN 0.899 nan 8.370 nan 0.000 0.455 14 E N -0.129 119.872 120.200 -0.332 0.000 2.085 14 E HA -0.173 4.178 4.350 0.001 0.000 0.194 14 E C 1.701 178.234 176.600 -0.112 0.000 0.994 14 E CA 1.505 57.821 56.400 -0.140 0.000 0.801 14 E CB 0.078 29.752 29.700 -0.044 0.000 0.743 14 E HN 0.109 nan 8.360 nan 0.000 0.453 15 T N 0.397 114.873 114.554 -0.129 0.000 2.708 15 T HA -0.131 4.220 4.350 0.001 0.000 0.266 15 T C 1.795 176.452 174.700 -0.071 0.000 1.037 15 T CA 1.373 63.427 62.100 -0.075 0.000 1.146 15 T CB -0.314 68.513 68.868 -0.069 0.000 0.865 15 T HN 0.368 nan 8.240 nan 0.000 0.435 16 A N 0.858 123.585 122.820 -0.155 0.000 1.877 16 A HA 0.015 4.336 4.320 0.001 0.000 0.216 16 A C 2.074 179.706 177.584 0.079 0.000 1.186 16 A CA 1.298 53.283 52.037 -0.086 0.000 0.620 16 A CB -1.089 17.811 19.000 -0.167 0.000 0.822 16 A HN 0.593 nan 8.150 nan 0.000 0.443 17 F N 1.129 121.082 119.950 0.006 0.000 2.171 17 F HA -0.206 4.322 4.527 0.001 0.000 0.300 17 F C 2.898 178.700 175.800 0.003 0.000 1.090 17 F CA 0.962 58.965 58.000 0.005 0.000 1.293 17 F CB -0.189 38.814 39.000 0.005 0.000 1.013 17 F HN 0.405 nan 8.300 nan 0.000 0.486 18 S N -1.156 114.647 115.700 0.172 0.000 2.474 18 S HA -0.154 4.316 4.470 0.001 0.000 0.235 18 S C 1.408 176.050 174.600 0.069 0.000 0.997 18 S CA 0.846 59.104 58.200 0.096 0.000 0.949 18 S CB -1.039 62.195 63.200 0.056 0.000 0.766 18 S HN 0.399 nan 8.310 nan 0.000 0.517 19 C N 1.276 120.620 119.300 0.073 0.000 2.754 19 C HA 0.457 4.918 4.460 0.001 0.000 0.276 19 C C 0.732 175.757 174.990 0.058 0.000 1.264 19 C CA -1.049 58.000 59.018 0.052 0.000 1.700 19 C CB -1.842 25.922 27.740 0.040 0.000 1.885 19 C HN 0.582 nan 8.230 nan 0.000 0.607 20 C N 2.056 121.402 119.300 0.077 0.000 2.239 20 C HA 0.501 4.962 4.460 0.001 0.000 0.325 20 C C 0.721 175.732 174.990 0.034 0.000 1.231 20 C CA -0.139 58.914 59.018 0.060 0.000 1.652 20 C CB -0.529 27.257 27.740 0.078 0.000 2.284 20 C HN 0.529 nan 8.230 nan 0.000 0.499 21 S N 2.096 117.808 115.700 0.019 0.000 2.616 21 S HA 0.291 4.761 4.470 0.001 0.000 0.277 21 S C -0.118 174.478 174.600 -0.007 0.000 1.234 21 S CA -0.462 57.741 58.200 0.006 0.000 1.028 21 S CB 0.628 63.830 63.200 0.002 0.000 0.988 21 S HN 0.677 nan 8.310 nan 0.000 0.522 22 D N 2.445 122.836 120.400 -0.015 0.000 2.362 22 D HA 0.266 4.907 4.640 0.001 0.000 0.242 22 D C -2.140 174.140 176.300 -0.034 0.000 1.132 22 D CA -0.982 53.002 54.000 -0.026 0.000 0.907 22 D CB 0.147 40.930 40.800 -0.028 0.000 1.195 22 D HN 0.210 nan 8.370 nan 0.000 0.429 23 P HA 0.033 nan 4.420 nan 0.000 0.268 23 P C -0.152 177.099 177.300 -0.082 0.000 1.204 23 P CA -0.123 62.935 63.100 -0.069 0.000 0.768 23 P CB 0.512 32.164 31.700 -0.080 0.000 0.842 24 D N 4.055 124.396 120.400 -0.099 0.000 2.424 24 D HA 0.013 4.654 4.640 0.001 0.000 0.244 24 D C -1.469 174.751 176.300 -0.134 0.000 1.134 24 D CA -1.589 52.352 54.000 -0.098 0.000 0.881 24 D CB 0.956 41.699 40.800 -0.094 0.000 1.191 24 D HN 0.120 nan 8.370 nan 0.000 0.445 25 P HA -0.162 nan 4.420 nan 0.000 0.218 25 P C 1.336 178.558 177.300 -0.131 0.000 1.146 25 P CA 1.193 64.233 63.100 -0.099 0.000 0.813 25 P CB 0.100 31.763 31.700 -0.061 0.000 0.778 26 S N -1.754 113.861 115.700 -0.141 0.000 2.515 26 S HA -0.090 4.380 4.470 0.001 0.000 0.231 26 S C 1.624 176.008 174.600 -0.361 0.000 0.987 26 S CA 1.462 59.575 58.200 -0.146 0.000 0.936 26 S CB -1.630 61.524 63.200 -0.077 0.000 0.766 26 S HN 0.283 nan 8.310 nan 0.000 0.528 27 T N -0.355 113.849 114.554 -0.583 0.000 3.122 27 T HA 0.243 4.594 4.350 0.001 0.000 0.250 27 T C 1.437 175.702 174.700 -0.725 0.000 1.067 27 T CA 0.104 61.403 62.100 -1.335 0.000 0.966 27 T CB -0.212 68.035 68.868 -1.035 0.000 1.002 27 T HN 0.691 nan 8.240 nan 0.000 0.542 28 K N 1.374 121.579 120.400 -0.324 0.000 2.218 28 K HA -0.144 4.177 4.320 0.001 0.000 0.205 28 K C 0.783 177.360 176.600 -0.039 0.000 1.046 28 K CA 1.701 57.904 56.287 -0.140 0.000 0.933 28 K CB -0.181 32.269 32.500 -0.083 0.000 0.728 28 K HN 0.259 nan 8.250 nan 0.000 0.454 29 D N -0.204 120.219 120.400 0.038 0.000 2.402 29 D HA 0.115 4.755 4.640 0.001 0.000 0.216 29 D C -0.389 176.068 176.300 0.262 0.000 1.128 29 D CA -0.199 53.875 54.000 0.123 0.000 0.833 29 D CB 0.092 40.958 40.800 0.109 0.000 0.971 29 D HN 0.004 nan 8.370 nan 0.000 0.503 30 F N 1.740 121.687 119.950 -0.004 0.000 2.553 30 F HA 0.211 4.739 4.527 0.001 0.000 0.356 30 F C 0.712 176.510 175.800 -0.005 0.000 1.142 30 F CA -0.835 57.164 58.000 -0.003 0.000 1.322 30 F CB 0.198 39.197 39.000 -0.001 0.000 1.126 30 F HN -0.147 nan 8.300 nan 0.000 0.599 31 L N 1.645 122.952 121.223 0.139 0.000 2.424 31 L HA 0.626 4.967 4.340 0.001 0.000 0.258 31 L C -1.383 175.509 176.870 0.037 0.000 0.995 31 L CA -1.149 53.734 54.840 0.072 0.000 0.821 31 L CB 1.435 43.513 42.059 0.031 0.000 1.383 31 L HN 0.305 nan 8.230 nan 0.000 0.410 32 L N 2.311 123.554 121.223 0.033 0.000 2.334 32 L HA 0.370 4.711 4.340 0.001 0.000 0.286 32 L C 1.183 178.055 176.870 0.003 0.000 1.108 32 L CA 0.712 55.565 54.840 0.022 0.000 0.875 32 L CB 0.281 42.359 42.059 0.031 0.000 1.246 32 L HN 0.928 nan 8.230 nan 0.000 0.439 33 Q N 3.137 122.933 119.800 -0.007 0.000 2.250 33 Q HA 0.033 4.374 4.340 0.001 0.000 0.200 33 Q C -0.375 175.615 176.000 -0.017 0.000 0.941 33 Q CA 0.884 56.672 55.803 -0.024 0.000 0.872 33 Q CB 0.522 29.248 28.738 -0.020 0.000 0.965 33 Q HN 0.860 nan 8.270 nan 0.000 0.480 34 Q N -1.527 118.277 119.800 0.007 0.000 2.522 34 Q HA 0.529 4.870 4.340 0.001 0.000 0.285 34 Q C -1.458 174.532 176.000 -0.017 0.000 0.982 34 Q CA -0.795 55.015 55.803 0.012 0.000 0.805 34 Q CB 1.498 30.288 28.738 0.088 0.000 1.457 34 Q HN -0.215 nan 8.270 nan 0.000 0.394 35 T N 2.264 116.782 114.554 -0.060 0.000 2.848 35 T HA 0.507 4.857 4.350 0.001 0.000 0.285 35 T C -0.980 173.601 174.700 -0.199 0.000 0.995 35 T CA -0.647 61.387 62.100 -0.110 0.000 0.970 35 T CB 1.266 70.085 68.868 -0.083 0.000 0.976 35 T HN 0.549 nan 8.240 nan 0.000 0.441 36 M N 4.925 124.376 119.600 -0.248 0.000 2.268 36 M HA 0.572 5.053 4.480 0.001 0.000 0.344 36 M C -1.914 174.119 176.300 -0.445 0.000 1.106 36 M CA -0.899 54.216 55.300 -0.307 0.000 1.010 36 M CB 0.531 32.993 32.600 -0.231 0.000 1.649 36 M HN 0.585 nan 8.290 nan 0.000 0.443 37 L N 4.655 125.588 121.223 -0.483 0.000 2.386 37 L HA 0.579 4.920 4.340 0.001 0.000 0.271 37 L C -0.146 176.475 176.870 -0.415 0.000 0.993 37 L CA -0.890 53.571 54.840 -0.631 0.000 0.819 37 L CB 2.356 43.850 42.059 -0.942 0.000 1.294 37 L HN 0.678 nan 8.230 nan 0.000 0.414 38 R N 3.134 123.379 120.500 -0.426 0.000 2.390 38 R HA 0.581 4.921 4.340 0.001 0.000 0.291 38 R C -0.626 175.449 176.300 -0.375 0.000 1.070 38 R CA -0.363 55.411 56.100 -0.543 0.000 1.014 38 R CB 1.008 30.655 30.300 -1.088 0.000 1.007 38 R HN 0.544 nan 8.270 nan 0.000 0.466 39 I N -1.125 119.424 120.570 -0.035 0.000 2.509 39 I HA 0.338 4.509 4.170 0.001 0.000 0.293 39 I C 0.794 177.194 176.117 0.472 0.000 1.020 39 I CA -0.951 60.500 61.300 0.251 0.000 1.088 39 I CB 2.284 40.383 38.000 0.166 0.000 1.267 39 I HN 0.550 nan 8.210 nan 0.000 0.430 40 K N 2.365 123.040 120.400 0.458 0.000 2.025 40 K HA -0.063 4.258 4.320 0.001 0.000 0.207 40 K C 0.074 176.779 176.600 0.175 0.000 1.049 40 K CA 1.393 57.877 56.287 0.328 0.000 0.933 40 K CB 0.235 32.820 32.500 0.141 0.000 0.714 40 K HN 0.824 nan 8.250 nan 0.000 0.438 41 D N -0.433 119.988 120.400 0.035 0.000 2.473 41 D HA 0.147 4.788 4.640 0.001 0.000 0.253 41 D C -2.066 174.119 176.300 -0.193 0.000 1.233 41 D CA -2.220 51.712 54.000 -0.114 0.000 0.908 41 D CB 2.005 42.777 40.800 -0.047 0.000 1.170 41 D HN -0.047 nan 8.370 nan 0.000 0.558 42 P HA -0.127 nan 4.420 nan 0.000 0.220 42 P C 1.069 178.206 177.300 -0.272 0.000 1.148 42 P CA 0.735 63.589 63.100 -0.410 0.000 0.803 42 P CB 0.794 32.147 31.700 -0.578 0.000 0.782 43 K N 0.496 120.790 120.400 -0.177 0.000 2.057 43 K HA -0.119 4.201 4.320 0.001 0.000 0.207 43 K C 2.286 178.852 176.600 -0.057 0.000 1.049 43 K CA 1.494 57.724 56.287 -0.096 0.000 0.931 43 K CB -0.180 32.284 32.500 -0.059 0.000 0.714 43 K HN 0.183 nan 8.250 nan 0.000 0.440 44 K N 0.304 120.674 120.400 -0.049 0.000 2.031 44 K HA -0.030 4.290 4.320 0.001 0.000 0.205 44 K C 2.350 178.964 176.600 0.023 0.000 1.049 44 K CA 1.273 57.552 56.287 -0.014 0.000 0.939 44 K CB -0.032 32.453 32.500 -0.025 0.000 0.717 44 K HN -0.033 nan 8.250 nan 0.000 0.438 45 S N 1.580 117.291 115.700 0.017 0.000 2.368 45 S HA -0.081 4.390 4.470 0.001 0.000 0.225 45 S C 1.961 176.682 174.600 0.202 0.000 1.030 45 S CA 1.076 59.358 58.200 0.136 0.000 0.999 45 S CB -0.230 63.042 63.200 0.120 0.000 0.844 45 S HN 0.175 nan 8.310 nan 0.000 0.459 46 L N 1.086 122.327 121.223 0.029 0.000 2.056 46 L HA -0.153 4.187 4.340 0.001 0.000 0.207 46 L C 2.406 179.313 176.870 0.062 0.000 1.078 46 L CA 1.541 56.396 54.840 0.025 0.000 0.749 46 L CB -0.598 41.412 42.059 -0.083 0.000 0.901 46 L HN 0.302 nan 8.230 nan 0.000 0.433 47 D N -0.154 120.274 120.400 0.045 0.000 2.117 47 D HA -0.275 4.366 4.640 0.001 0.000 0.197 47 D C 2.025 178.351 176.300 0.042 0.000 0.987 47 D CA 1.178 55.201 54.000 0.039 0.000 0.829 47 D CB -0.052 40.769 40.800 0.034 0.000 0.961 47 D HN 0.197 nan 8.370 nan 0.000 0.460 48 F N -0.088 119.806 119.950 -0.094 0.000 2.051 48 F HA -0.188 4.339 4.527 0.001 0.000 0.296 48 F C 1.801 177.457 175.800 -0.240 0.000 1.122 48 F CA 1.522 59.398 58.000 -0.207 0.000 1.201 48 F CB -0.782 38.011 39.000 -0.346 0.000 0.978 48 F HN -0.003 nan 8.300 nan 0.000 0.472 49 Y N 0.670 120.942 120.300 -0.047 0.000 2.333 49 Y HA -0.185 4.366 4.550 0.001 0.000 0.290 49 Y C 2.808 178.591 175.900 -0.195 0.000 1.144 49 Y CA 1.853 59.849 58.100 -0.174 0.000 1.228 49 Y CB -1.131 37.316 38.460 -0.022 0.000 0.985 49 Y HN 0.306 nan 8.280 nan 0.000 0.542 50 T N -2.385 112.168 114.554 -0.001 0.000 2.904 50 T HA -0.043 4.308 4.350 0.001 0.000 0.243 50 T C 2.017 176.696 174.700 -0.036 0.000 1.024 50 T CA 0.767 62.861 62.100 -0.010 0.000 1.158 50 T CB -0.377 68.503 68.868 0.021 0.000 0.867 50 T HN 0.183 nan 8.240 nan 0.000 0.429 51 R N 0.534 121.006 120.500 -0.046 0.000 2.092 51 R HA 0.033 4.373 4.340 0.001 0.000 0.231 51 R C 2.235 178.495 176.300 -0.066 0.000 1.119 51 R CA 1.196 57.275 56.100 -0.035 0.000 0.970 51 R CB -0.347 29.944 30.300 -0.015 0.000 0.864 51 R HN 0.370 nan 8.270 nan 0.000 0.440 52 V N 0.597 120.396 119.914 -0.192 0.000 2.374 52 V HA -0.100 4.021 4.120 0.001 0.000 0.241 52 V C 2.119 178.106 176.094 -0.178 0.000 1.034 52 V CA 1.208 63.370 62.300 -0.230 0.000 1.037 52 V CB -0.176 31.321 31.823 -0.543 0.000 0.682 52 V HN 0.291 nan 8.190 nan 0.000 0.463 53 L N 0.212 121.213 121.223 -0.371 0.000 2.509 53 L HA 0.305 4.646 4.340 0.001 0.000 0.222 53 L C 1.704 178.644 176.870 0.117 0.000 1.123 53 L CA 0.933 55.696 54.840 -0.129 0.000 0.856 53 L CB -0.194 41.707 42.059 -0.264 0.000 0.985 53 L HN 0.623 nan 8.230 nan 0.000 0.456 54 G N 0.466 109.297 108.800 0.052 0.000 2.136 54 G HA2 -0.258 3.703 3.960 0.001 0.000 0.242 54 G HA3 -0.258 3.703 3.960 0.001 0.000 0.242 54 G C 0.001 174.964 174.900 0.106 0.000 0.989 54 G CA -0.139 45.052 45.100 0.152 0.000 0.682 54 G HN 0.133 nan 8.290 nan 0.000 0.522 55 L N 0.430 121.560 121.223 -0.154 0.000 2.468 55 L HA 0.701 5.042 4.340 0.001 0.000 0.254 55 L C 0.994 177.812 176.870 -0.087 0.000 1.171 55 L CA 0.222 54.845 54.840 -0.360 0.000 0.809 55 L CB 0.975 42.780 42.059 -0.424 0.000 1.155 55 L HN 0.114 nan 8.230 nan 0.000 0.473 56 T N 1.461 115.984 114.554 -0.051 0.000 2.841 56 T HA 0.427 4.778 4.350 0.001 0.000 0.283 56 T C -0.827 173.905 174.700 0.052 0.000 1.000 56 T CA -0.481 61.639 62.100 0.034 0.000 0.977 56 T CB 1.352 70.270 68.868 0.083 0.000 0.979 56 T HN 0.299 nan 8.240 nan 0.000 0.446 57 L N 4.827 126.095 121.223 0.076 0.000 2.385 57 L HA 0.317 4.657 4.340 0.001 0.000 0.281 57 L C 0.758 177.714 176.870 0.143 0.000 1.106 57 L CA 0.191 55.100 54.840 0.115 0.000 0.856 57 L CB -0.328 41.812 42.059 0.134 0.000 1.186 57 L HN 0.715 nan 8.230 nan 0.000 0.453 58 L N 3.214 124.545 121.223 0.179 0.000 2.127 58 L HA 0.177 4.518 4.340 0.001 0.000 0.203 58 L C 0.773 177.762 176.870 0.198 0.000 1.080 58 L CA 0.487 55.462 54.840 0.225 0.000 0.768 58 L CB -0.225 42.005 42.059 0.285 0.000 0.924 58 L HN 0.756 nan 8.230 nan 0.000 0.444 59 Q N -0.298 119.633 119.800 0.219 0.000 2.594 59 Q HA 0.292 4.633 4.340 0.001 0.000 0.278 59 Q C -1.574 174.574 176.000 0.246 0.000 0.961 59 Q CA -0.690 55.234 55.803 0.203 0.000 0.844 59 Q CB 2.255 31.099 28.738 0.178 0.000 1.475 59 Q HN -0.034 nan 8.270 nan 0.000 0.389 60 K N 3.027 123.519 120.400 0.152 0.000 2.345 60 K HA 0.591 4.912 4.320 0.001 0.000 0.255 60 K C -1.768 174.852 176.600 0.034 0.000 0.934 60 K CA -0.558 55.743 56.287 0.023 0.000 0.801 60 K CB 1.036 33.509 32.500 -0.045 0.000 1.137 60 K HN 0.456 nan 8.250 nan 0.000 0.424 61 L N 3.459 124.714 121.223 0.054 0.000 2.362 61 L HA 0.435 4.776 4.340 0.001 0.000 0.275 61 L C -0.770 176.038 176.870 -0.103 0.000 0.998 61 L CA -0.527 54.321 54.840 0.013 0.000 0.820 61 L CB 1.873 44.081 42.059 0.248 0.000 1.270 61 L HN 0.630 nan 8.230 nan 0.000 0.415 62 D N 2.164 122.370 120.400 -0.323 0.000 2.252 62 D HA 0.510 5.151 4.640 0.001 0.000 0.245 62 D C -0.995 174.852 176.300 -0.756 0.000 1.009 62 D CA -0.001 53.846 54.000 -0.256 0.000 0.870 62 D CB 2.060 42.856 40.800 -0.008 0.000 1.251 62 D HN 0.167 nan 8.370 nan 0.000 0.460 63 F N 1.613 121.287 119.950 -0.460 0.000 2.686 63 F HA 0.230 4.758 4.527 0.001 0.000 0.365 63 F C -1.469 173.998 175.800 -0.555 0.000 1.196 63 F CA -1.602 56.047 58.000 -0.585 0.000 1.198 63 F CB 1.701 40.042 39.000 -1.097 0.000 1.454 63 F HN 0.086 nan 8.300 nan 0.000 0.539 64 P HA -0.237 nan 4.420 nan 0.000 0.216 64 P C 1.526 178.728 177.300 -0.162 0.000 1.150 64 P CA 1.646 64.678 63.100 -0.113 0.000 0.837 64 P CB 0.325 32.100 31.700 0.125 0.000 0.786 65 A N -0.637 122.124 122.820 -0.097 0.000 2.019 65 A HA -0.068 4.252 4.320 0.001 0.000 0.219 65 A C 2.127 179.667 177.584 -0.073 0.000 1.164 65 A CA 1.569 53.575 52.037 -0.052 0.000 0.644 65 A CB -1.131 17.860 19.000 -0.014 0.000 0.805 65 A HN 0.193 nan 8.150 nan 0.000 0.449 66 M N -1.865 117.661 119.600 -0.123 0.000 2.346 66 M HA 0.195 4.675 4.480 0.001 0.000 0.280 66 M C -0.289 175.915 176.300 -0.161 0.000 1.075 66 M CA -0.019 55.259 55.300 -0.036 0.000 0.989 66 M CB 0.453 33.172 32.600 0.198 0.000 1.447 66 M HN 0.194 nan 8.290 nan 0.000 0.511 67 K N 1.489 121.542 120.400 -0.579 0.000 3.257 67 K HA -0.194 4.126 4.320 0.001 0.000 0.270 67 K C -1.106 174.682 176.600 -1.353 0.000 0.984 67 K CA 0.581 56.143 56.287 -1.208 0.000 0.739 67 K CB -1.896 30.340 32.500 -0.439 0.000 1.351 67 K HN 0.532 nan 8.250 nan 0.000 0.463 68 F N -3.424 115.708 119.950 -1.364 0.000 2.668 68 F HA 0.693 5.220 4.527 0.001 0.000 0.309 68 F C -0.690 175.042 175.800 -0.114 0.000 1.117 68 F CA -0.979 56.577 58.000 -0.740 0.000 0.951 68 F CB 1.558 40.357 39.000 -0.334 0.000 1.323 68 F HN -0.194 nan 8.300 nan 0.000 0.451 69 S N 1.843 117.814 115.700 0.452 0.000 2.568 69 S HA 0.803 5.274 4.470 0.001 0.000 0.293 69 S C -1.167 173.633 174.600 0.332 0.000 1.089 69 S CA -0.821 57.603 58.200 0.373 0.000 0.945 69 S CB 1.860 65.286 63.200 0.376 0.000 1.077 69 S HN 0.658 nan 8.310 nan 0.000 0.485 70 L N 2.334 123.640 121.223 0.139 0.000 2.346 70 L HA 0.565 4.906 4.340 0.001 0.000 0.276 70 L C -1.642 175.076 176.870 -0.253 0.000 1.006 70 L CA -0.709 54.167 54.840 0.061 0.000 0.817 70 L CB 1.192 43.426 42.059 0.292 0.000 1.272 70 L HN 0.664 nan 8.230 nan 0.000 0.421 71 Y N 2.130 122.337 120.300 -0.154 0.000 2.331 71 Y HA 0.456 5.007 4.550 0.001 0.000 0.334 71 Y C -0.591 175.073 175.900 -0.393 0.000 0.960 71 Y CA -0.435 57.595 58.100 -0.117 0.000 1.130 71 Y CB 1.592 40.024 38.460 -0.046 0.000 1.164 71 Y HN 0.277 nan 8.280 nan 0.000 0.458 72 F N 4.509 124.508 119.950 0.081 0.000 2.388 72 F HA 0.583 5.110 4.527 0.001 0.000 0.358 72 F C -0.640 175.139 175.800 -0.036 0.000 1.122 72 F CA -0.648 57.324 58.000 -0.047 0.000 1.056 72 F CB 0.837 39.738 39.000 -0.165 0.000 1.155 72 F HN 0.223 nan 8.300 nan 0.000 0.461 73 L N 3.345 124.571 121.223 0.005 0.000 2.342 73 L HA 0.963 5.303 4.340 0.001 0.000 0.271 73 L C -0.318 176.503 176.870 -0.083 0.000 1.008 73 L CA -0.527 54.288 54.840 -0.042 0.000 0.818 73 L CB 2.013 43.988 42.059 -0.140 0.000 1.296 73 L HN 0.726 nan 8.230 nan 0.000 0.427 74 A N 0.602 123.368 122.820 -0.090 0.000 2.586 74 A HA 0.638 4.958 4.320 0.001 0.000 0.290 74 A C -1.983 175.529 177.584 -0.120 0.000 1.086 74 A CA -0.522 51.452 52.037 -0.106 0.000 0.665 74 A CB 0.661 19.640 19.000 -0.034 0.000 1.279 74 A HN 0.430 nan 8.150 nan 0.000 0.423 75 Y N 1.754 122.080 120.300 0.042 0.000 2.636 75 Y HA 0.449 5.000 4.550 0.001 0.000 0.341 75 Y C 0.418 176.358 175.900 0.066 0.000 1.169 75 Y CA 0.434 58.566 58.100 0.054 0.000 1.498 75 Y CB 0.312 38.797 38.460 0.042 0.000 1.362 75 Y HN 0.496 nan 8.280 nan 0.000 0.494 76 E N 0.627 120.959 120.200 0.220 0.000 2.408 76 E HA 0.138 4.489 4.350 0.001 0.000 0.275 76 E C -1.473 175.252 176.600 0.209 0.000 0.935 76 E CA -0.946 55.594 56.400 0.235 0.000 0.775 76 E CB 2.208 32.109 29.700 0.336 0.000 1.277 76 E HN 0.319 nan 8.360 nan 0.000 0.455 77 D N 1.592 122.110 120.400 0.195 0.000 2.312 77 D HA 0.017 4.658 4.640 0.001 0.000 0.252 77 D C 1.028 177.385 176.300 0.095 0.000 1.150 77 D CA -0.010 54.066 54.000 0.126 0.000 0.870 77 D CB 0.943 41.802 40.800 0.099 0.000 1.153 77 D HN 0.437 nan 8.370 nan 0.000 0.457 78 K N 3.234 123.671 120.400 0.062 0.000 2.280 78 K HA -0.137 4.184 4.320 0.001 0.000 0.202 78 K C 0.771 177.341 176.600 -0.049 0.000 1.047 78 K CA 0.896 57.192 56.287 0.015 0.000 0.942 78 K CB 0.049 32.562 32.500 0.022 0.000 0.739 78 K HN 0.192 nan 8.250 nan 0.000 0.457 79 N N 1.303 119.983 118.700 -0.033 0.000 2.512 79 N HA -0.090 4.651 4.740 0.001 0.000 0.183 79 N C 0.389 175.830 175.510 -0.116 0.000 1.073 79 N CA 0.979 53.993 53.050 -0.060 0.000 0.911 79 N CB 0.031 38.502 38.487 -0.027 0.000 0.964 79 N HN 0.343 nan 8.380 nan 0.000 0.447 80 D N 0.422 120.738 120.400 -0.140 0.000 2.348 80 D HA 0.130 4.771 4.640 0.001 0.000 0.211 80 D C 0.563 176.428 176.300 -0.725 0.000 0.998 80 D CA 0.030 53.886 54.000 -0.240 0.000 0.873 80 D CB 0.505 41.310 40.800 0.008 0.000 0.925 80 D HN 0.259 nan 8.370 nan 0.000 0.524 81 I N 2.611 122.739 120.570 -0.737 0.000 2.517 81 I HA 0.085 4.256 4.170 0.001 0.000 0.285 81 I C -2.016 173.738 176.117 -0.606 0.000 1.106 81 I CA -1.609 59.099 61.300 -0.987 0.000 1.402 81 I CB 0.430 38.151 38.000 -0.466 0.000 1.399 81 I HN -0.327 nan 8.210 nan 0.000 0.535 82 P HA 0.048 nan 4.420 nan 0.000 0.269 82 P C 0.267 177.461 177.300 -0.176 0.000 1.209 82 P CA -0.282 62.635 63.100 -0.306 0.000 0.776 82 P CB 0.678 32.247 31.700 -0.218 0.000 0.876 83 K N 0.795 121.123 120.400 -0.119 0.000 2.076 83 K HA 0.017 4.338 4.320 0.001 0.000 0.204 83 K C 0.164 176.737 176.600 -0.046 0.000 1.051 83 K CA 1.133 57.376 56.287 -0.075 0.000 0.949 83 K CB -0.232 32.232 32.500 -0.060 0.000 0.726 83 K HN 0.541 nan 8.250 nan 0.000 0.443 84 D N 1.757 122.134 120.400 -0.038 0.000 2.390 84 D HA -0.010 4.631 4.640 0.001 0.000 0.249 84 D C 1.075 177.370 176.300 -0.008 0.000 1.144 84 D CA 0.153 54.141 54.000 -0.020 0.000 0.880 84 D CB 1.549 42.339 40.800 -0.016 0.000 1.182 84 D HN -0.053 nan 8.370 nan 0.000 0.451 85 K N 1.302 121.700 120.400 -0.003 0.000 2.052 85 K HA -0.214 4.107 4.320 0.001 0.000 0.215 85 K C 1.708 178.320 176.600 0.020 0.000 1.053 85 K CA 1.575 57.867 56.287 0.008 0.000 0.934 85 K CB 0.101 32.599 32.500 -0.003 0.000 0.717 85 K HN 0.193 nan 8.250 nan 0.000 0.450 86 S N 0.204 115.912 115.700 0.012 0.000 2.402 86 S HA -0.137 4.334 4.470 0.001 0.000 0.229 86 S C 1.764 176.388 174.600 0.041 0.000 1.021 86 S CA 1.225 59.436 58.200 0.018 0.000 0.974 86 S CB -0.118 63.085 63.200 0.005 0.000 0.800 86 S HN 0.424 nan 8.310 nan 0.000 0.484 87 E N 1.363 121.585 120.200 0.037 0.000 2.107 87 E HA -0.108 4.242 4.350 0.001 0.000 0.191 87 E C 2.085 178.746 176.600 0.101 0.000 0.982 87 E CA 0.763 57.197 56.400 0.057 0.000 0.809 87 E CB -0.019 29.694 29.700 0.022 0.000 0.756 87 E HN 0.371 nan 8.360 nan 0.000 0.459 88 K N -0.061 120.381 120.400 0.071 0.000 2.057 88 K HA -0.124 4.196 4.320 0.001 0.000 0.207 88 K C 1.975 178.701 176.600 0.210 0.000 1.049 88 K CA 1.817 58.166 56.287 0.105 0.000 0.931 88 K CB -0.070 32.461 32.500 0.052 0.000 0.714 88 K HN 0.079 nan 8.250 nan 0.000 0.440 89 T N 0.842 115.493 114.554 0.162 0.000 2.708 89 T HA -0.128 4.223 4.350 0.001 0.000 0.266 89 T C 1.912 176.767 174.700 0.258 0.000 1.037 89 T CA 1.425 63.651 62.100 0.211 0.000 1.146 89 T CB -0.337 68.600 68.868 0.116 0.000 0.865 89 T HN 0.412 nan 8.240 nan 0.000 0.435 90 A N 0.199 123.124 122.820 0.176 0.000 1.933 90 A HA -0.102 4.218 4.320 0.001 0.000 0.218 90 A C 2.054 179.752 177.584 0.189 0.000 1.175 90 A CA 1.473 53.601 52.037 0.151 0.000 0.628 90 A CB -1.075 17.987 19.000 0.104 0.000 0.814 90 A HN 0.712 nan 8.150 nan 0.000 0.444 91 W N 0.934 122.255 121.300 0.034 0.000 2.379 91 W HA -0.128 4.533 4.660 0.001 0.000 0.307 91 W C 2.310 178.818 176.519 -0.018 0.000 1.200 91 W CA 2.382 59.734 57.345 0.012 0.000 1.297 91 W CB -0.476 28.988 29.460 0.007 0.000 1.140 91 W HN 0.257 nan 8.180 nan 0.000 0.507 92 T N 0.730 115.403 114.554 0.198 0.000 2.684 92 T HA -0.256 4.095 4.350 0.001 0.000 0.267 92 T C 1.382 175.819 174.700 -0.438 0.000 1.036 92 T CA 1.826 63.837 62.100 -0.149 0.000 1.148 92 T CB -0.752 68.022 68.868 -0.158 0.000 0.863 92 T HN 0.036 nan 8.240 nan 0.000 0.436 93 F N 1.668 121.473 119.950 -0.243 0.000 2.771 93 F HA 0.060 4.587 4.527 0.001 0.000 0.299 93 F C 2.229 177.909 175.800 -0.200 0.000 1.177 93 F CA 0.347 58.195 58.000 -0.254 0.000 1.450 93 F CB -0.217 38.644 39.000 -0.231 0.000 1.114 93 F HN 0.169 nan 8.300 nan 0.000 0.587 94 S N -1.659 113.964 115.700 -0.128 0.000 2.578 94 S HA 0.254 4.724 4.470 0.001 0.000 0.231 94 S C 0.573 175.016 174.600 -0.261 0.000 0.994 94 S CA -0.584 57.526 58.200 -0.149 0.000 0.956 94 S CB 0.095 63.231 63.200 -0.106 0.000 0.870 94 S HN -0.099 nan 8.310 nan 0.000 0.494 95 R N 2.440 122.714 120.500 -0.377 0.000 2.441 95 R HA 0.471 4.811 4.340 0.001 0.000 0.284 95 R C -0.033 176.142 176.300 -0.209 0.000 1.070 95 R CA -0.175 55.692 56.100 -0.387 0.000 1.047 95 R CB 0.419 30.409 30.300 -0.517 0.000 1.016 95 R HN 0.359 nan 8.270 nan 0.000 0.477 96 K N 0.760 121.076 120.400 -0.141 0.000 2.126 96 K HA 0.353 4.673 4.320 0.001 0.000 0.257 96 K C 0.089 176.658 176.600 -0.052 0.000 1.007 96 K CA 0.148 56.393 56.287 -0.070 0.000 0.928 96 K CB 0.789 33.267 32.500 -0.036 0.000 1.013 96 K HN 0.695 nan 8.250 nan 0.000 0.473 97 A N 0.911 123.719 122.820 -0.020 0.000 2.519 97 A HA -0.155 4.165 4.320 0.001 0.000 0.297 97 A C 0.257 177.835 177.584 -0.010 0.000 1.472 97 A CA 1.180 53.221 52.037 0.005 0.000 0.739 97 A CB -2.486 16.542 19.000 0.045 0.000 1.096 97 A HN 0.751 nan 8.150 nan 0.000 0.414 98 T N -2.106 112.428 114.554 -0.034 0.000 2.944 98 T HA 0.733 5.084 4.350 0.001 0.000 0.284 98 T C -0.253 174.413 174.700 -0.056 0.000 1.010 98 T CA -0.471 61.605 62.100 -0.040 0.000 1.025 98 T CB 1.693 70.550 68.868 -0.018 0.000 1.079 98 T HN 1.547 nan 8.240 nan 0.000 0.516 99 L N 1.416 122.569 121.223 -0.116 0.000 2.305 99 L HA 0.544 4.884 4.340 0.001 0.000 0.284 99 L C -0.207 176.489 176.870 -0.289 0.000 1.013 99 L CA -0.551 54.159 54.840 -0.216 0.000 0.819 99 L CB 1.305 43.165 42.059 -0.332 0.000 1.227 99 L HN 0.937 nan 8.230 nan 0.000 0.417 100 E N 5.762 125.753 120.200 -0.348 0.000 2.109 100 E HA 0.400 4.750 4.350 0.001 0.000 0.278 100 E C -1.580 174.760 176.600 -0.433 0.000 0.954 100 E CA -0.527 55.506 56.400 -0.611 0.000 0.779 100 E CB 0.793 30.179 29.700 -0.522 0.000 1.093 100 E HN 0.676 nan 8.360 nan 0.000 0.401 101 L N 4.229 125.244 121.223 -0.348 0.000 2.287 101 L HA 0.362 4.702 4.340 0.001 0.000 0.287 101 L C -0.186 176.684 176.870 -0.000 0.000 1.022 101 L CA -0.720 54.022 54.840 -0.163 0.000 0.814 101 L CB 1.764 43.767 42.059 -0.094 0.000 1.217 101 L HN 0.491 nan 8.230 nan 0.000 0.420 102 T N 1.595 116.131 114.554 -0.031 0.000 2.749 102 T HA 0.199 4.549 4.350 0.001 0.000 0.287 102 T C -0.415 174.413 174.700 0.212 0.000 0.970 102 T CA -0.217 61.917 62.100 0.058 0.000 0.980 102 T CB 0.345 69.130 68.868 -0.139 0.000 0.924 102 T HN 0.427 nan 8.240 nan 0.000 0.456 103 H N 4.557 123.807 119.070 0.299 0.000 2.581 103 H HA 0.265 4.822 4.556 0.001 0.000 0.308 103 H C -0.655 174.916 175.328 0.406 0.000 1.040 103 H CA -0.952 55.322 56.048 0.378 0.000 1.231 103 H CB 0.452 30.533 29.762 0.532 0.000 1.396 103 H HN 0.410 nan 8.280 nan 0.000 0.467 104 N N 5.929 124.699 118.700 0.118 0.000 2.406 104 N HA -0.027 4.714 4.740 0.001 0.000 0.251 104 N C -0.320 175.142 175.510 -0.080 0.000 1.069 104 N CA -0.319 52.732 53.050 0.001 0.000 0.947 104 N CB 0.461 38.989 38.487 0.069 0.000 1.111 104 N HN 0.464 nan 8.380 nan 0.000 0.497 105 W N 1.345 122.443 121.300 -0.337 0.000 2.409 105 W HA 0.145 4.806 4.660 0.001 0.000 0.338 105 W C 1.444 177.934 176.519 -0.048 0.000 1.273 105 W CA 0.139 57.318 57.345 -0.278 0.000 1.299 105 W CB -0.817 28.591 29.460 -0.086 0.000 1.192 105 W HN 0.810 nan 8.180 nan 0.000 0.565 106 G N 0.596 109.558 108.800 0.270 0.000 2.284 106 G HA2 -0.396 3.565 3.960 0.001 0.000 0.216 106 G HA3 -0.396 3.565 3.960 0.001 0.000 0.216 106 G C 1.160 176.166 174.900 0.176 0.000 1.009 106 G CA 0.711 45.930 45.100 0.198 0.000 0.625 106 G HN 0.682 nan 8.290 nan 0.000 0.501 107 T N 0.801 115.482 114.554 0.211 0.000 2.849 107 T HA -0.074 4.277 4.350 0.001 0.000 0.270 107 T C 2.004 176.788 174.700 0.139 0.000 1.066 107 T CA 1.987 64.177 62.100 0.150 0.000 1.130 107 T CB -0.379 68.591 68.868 0.170 0.000 0.864 107 T HN 0.751 nan 8.240 nan 0.000 0.481 108 E N 1.793 122.120 120.200 0.212 0.000 2.338 108 E HA -0.153 4.197 4.350 0.001 0.000 0.197 108 E C 0.687 177.332 176.600 0.074 0.000 1.007 108 E CA 1.084 57.557 56.400 0.122 0.000 0.849 108 E CB -0.323 29.443 29.700 0.111 0.000 0.774 108 E HN 0.551 nan 8.360 nan 0.000 0.506 109 D N 0.926 121.374 120.400 0.080 0.000 2.363 109 D HA 0.037 4.678 4.640 0.001 0.000 0.214 109 D C -0.423 175.897 176.300 0.034 0.000 1.093 109 D CA 0.062 54.092 54.000 0.050 0.000 0.837 109 D CB 0.194 41.027 40.800 0.054 0.000 0.948 109 D HN 0.082 nan 8.370 nan 0.000 0.507 110 D N 0.916 121.333 120.400 0.028 0.000 2.454 110 D HA 0.104 4.745 4.640 0.001 0.000 0.225 110 D C 0.706 177.000 176.300 -0.009 0.000 1.081 110 D CA -0.293 53.711 54.000 0.008 0.000 0.864 110 D CB 1.061 41.861 40.800 0.000 0.000 1.040 110 D HN -0.244 nan 8.370 nan 0.000 0.517 111 E N 1.030 121.226 120.200 -0.007 0.000 2.409 111 E HA -0.069 4.282 4.350 0.001 0.000 0.198 111 E C 1.303 177.889 176.600 -0.023 0.000 1.024 111 E CA 0.693 57.085 56.400 -0.013 0.000 0.861 111 E CB 0.152 29.848 29.700 -0.007 0.000 0.788 111 E HN 0.317 nan 8.360 nan 0.000 0.521 112 T N -0.415 114.123 114.554 -0.026 0.000 3.105 112 T HA 0.021 4.372 4.350 0.001 0.000 0.253 112 T C 0.100 174.768 174.700 -0.054 0.000 1.047 112 T CA -0.260 61.821 62.100 -0.033 0.000 0.944 112 T CB 0.073 68.927 68.868 -0.025 0.000 1.016 112 T HN -0.068 nan 8.240 nan 0.000 0.544 113 Q N 1.838 121.594 119.800 -0.074 0.000 2.309 113 Q HA 0.578 4.918 4.340 0.001 0.000 0.264 113 Q C -1.240 174.656 176.000 -0.172 0.000 1.008 113 Q CA -0.318 55.406 55.803 -0.133 0.000 0.853 113 Q CB 1.945 30.594 28.738 -0.149 0.000 1.314 113 Q HN 0.437 nan 8.270 nan 0.000 0.448 114 S N 2.266 117.824 115.700 -0.236 0.000 2.543 114 S HA 0.536 5.007 4.470 0.001 0.000 0.274 114 S C -1.355 173.077 174.600 -0.279 0.000 1.149 114 S CA -0.713 57.350 58.200 -0.228 0.000 0.866 114 S CB 0.542 63.680 63.200 -0.103 0.000 1.111 114 S HN 0.426 nan 8.310 nan 0.000 0.457 115 Y N 1.491 121.767 120.300 -0.041 0.000 2.326 115 Y HA 0.447 4.998 4.550 0.001 0.000 0.324 115 Y C 1.079 176.951 175.900 -0.046 0.000 1.291 115 Y CA -0.354 57.730 58.100 -0.026 0.000 1.348 115 Y CB 0.628 39.073 38.460 -0.025 0.000 1.294 115 Y HN 0.821 nan 8.280 nan 0.000 0.525 116 H N 2.749 121.890 119.070 0.118 0.000 2.517 116 H HA 0.107 4.663 4.556 0.001 0.000 0.317 116 H C 0.118 175.466 175.328 0.033 0.000 1.080 116 H CA -0.510 55.558 56.048 0.034 0.000 1.301 116 H CB 1.022 30.815 29.762 0.052 0.000 1.425 116 H HN 0.833 nan 8.280 nan 0.000 0.471 117 N N 3.408 121.866 118.700 -0.403 0.000 2.461 117 N HA 0.023 4.764 4.740 0.001 0.000 0.188 117 N C 1.315 176.748 175.510 -0.129 0.000 1.134 117 N CA 0.683 53.614 53.050 -0.199 0.000 0.878 117 N CB 0.272 38.619 38.487 -0.234 0.000 0.972 117 N HN 0.871 nan 8.380 nan 0.000 0.456 118 G N -0.013 108.528 108.800 -0.431 0.000 2.199 118 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 118 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 118 G C 0.664 175.391 174.900 -0.289 0.000 0.982 118 G CA 0.309 45.316 45.100 -0.155 0.000 0.632 118 G HN 0.467 nan 8.290 nan 0.000 0.529 119 N N 0.532 118.918 118.700 -0.524 0.000 2.280 119 N HA 0.185 4.925 4.740 0.001 0.000 0.192 119 N C 0.766 176.104 175.510 -0.287 0.000 1.109 119 N CA 0.967 53.675 53.050 -0.569 0.000 0.855 119 N CB 0.691 38.418 38.487 -1.266 0.000 0.974 119 N HN 0.773 nan 8.380 nan 0.000 0.482 120 S N -0.345 115.252 115.700 -0.172 0.000 2.600 120 S HA 0.384 4.855 4.470 0.001 0.000 0.300 120 S C -0.705 173.988 174.600 0.155 0.000 1.087 120 S CA -0.952 57.259 58.200 0.018 0.000 0.965 120 S CB 2.084 65.328 63.200 0.074 0.000 1.089 120 S HN -0.145 nan 8.310 nan 0.000 0.496 121 D N 3.352 123.815 120.400 0.104 0.000 2.493 121 D HA 0.222 4.863 4.640 0.001 0.000 0.240 121 D C -1.906 174.434 176.300 0.067 0.000 1.142 121 D CA -0.315 53.731 54.000 0.078 0.000 0.872 121 D CB 0.221 41.040 40.800 0.031 0.000 1.173 121 D HN 0.439 nan 8.370 nan 0.000 0.467 122 P HA 0.240 nan 4.420 nan 0.000 0.293 122 P C -0.269 177.113 177.300 0.137 0.000 1.300 122 P CA -0.488 62.629 63.100 0.029 0.000 0.792 122 P CB 1.226 32.906 31.700 -0.034 0.000 0.925 123 R N 1.363 121.911 120.500 0.080 0.000 2.560 123 R HA 0.619 4.960 4.340 0.001 0.000 0.270 123 R C 1.081 177.409 176.300 0.046 0.000 1.074 123 R CA 0.047 56.178 56.100 0.052 0.000 1.140 123 R CB 0.882 31.172 30.300 -0.016 0.000 1.073 123 R HN 0.728 nan 8.270 nan 0.000 0.527 124 G N 1.492 110.313 108.800 0.036 0.000 3.420 124 G HA2 -0.022 3.939 3.960 0.001 0.000 0.142 124 G HA3 -0.022 3.939 3.960 0.001 0.000 0.142 124 G C -1.014 173.914 174.900 0.046 0.000 1.209 124 G CA -0.500 44.632 45.100 0.052 0.000 1.454 124 G HN 0.454 nan 8.290 nan 0.000 0.728 125 F N 2.923 122.842 119.950 -0.052 0.000 2.595 125 F HA 0.483 5.011 4.527 0.001 0.000 0.359 125 F C 1.230 176.955 175.800 -0.125 0.000 1.147 125 F CA 1.240 59.192 58.000 -0.081 0.000 1.341 125 F CB 1.577 40.542 39.000 -0.058 0.000 1.104 125 F HN 0.375 nan 8.300 nan 0.000 0.603 126 G N 3.030 111.177 108.800 -1.089 0.000 2.907 126 G HA2 0.200 4.161 3.960 0.001 0.000 0.200 126 G HA3 0.200 4.161 3.960 0.001 0.000 0.200 126 G C -0.319 173.996 174.900 -0.974 0.000 1.101 126 G CA 0.611 45.192 45.100 -0.866 0.000 0.806 126 G HN 0.943 nan 8.290 nan 0.000 0.640 127 H N -1.026 117.338 119.070 -1.178 0.000 2.921 127 H HA 0.364 4.921 4.556 0.001 0.000 0.287 127 H C -1.340 173.948 175.328 -0.066 0.000 1.434 127 H CA -0.800 55.023 56.048 -0.375 0.000 1.178 127 H CB 0.458 30.338 29.762 0.196 0.000 1.836 127 H HN 0.319 nan 8.280 nan 0.000 0.495 128 I N -0.668 120.142 120.570 0.400 0.000 2.947 128 I HA 0.888 5.059 4.170 0.001 0.000 0.314 128 I C 0.039 176.367 176.117 0.352 0.000 1.028 128 I CA -1.053 60.444 61.300 0.329 0.000 1.077 128 I CB 2.209 40.383 38.000 0.291 0.000 1.274 128 I HN 0.739 nan 8.210 nan 0.000 0.485 129 G N 3.437 112.388 108.800 0.253 0.000 2.682 129 G HA2 0.655 4.616 3.960 0.001 0.000 0.300 129 G HA3 0.655 4.616 3.960 0.001 0.000 0.300 129 G C -1.252 173.725 174.900 0.128 0.000 1.391 129 G CA -0.510 44.688 45.100 0.163 0.000 0.990 129 G HN 0.412 nan 8.290 nan 0.000 0.501 130 I N 1.412 122.035 120.570 0.089 0.000 2.433 130 I HA 0.536 4.706 4.170 0.001 0.000 0.292 130 I C 0.546 176.679 176.117 0.027 0.000 1.001 130 I CA -1.057 60.302 61.300 0.099 0.000 1.119 130 I CB 1.404 39.494 38.000 0.150 0.000 1.289 130 I HN 0.595 nan 8.210 nan 0.000 0.438 131 A N 6.995 129.815 122.820 -0.000 0.000 2.328 131 A HA 0.690 5.011 4.320 0.001 0.000 0.284 131 A C -0.133 177.417 177.584 -0.056 0.000 1.160 131 A CA -0.359 51.661 52.037 -0.028 0.000 0.818 131 A CB 0.759 19.744 19.000 -0.025 0.000 1.087 131 A HN 0.656 nan 8.150 nan 0.000 0.504 132 V N 0.312 120.197 119.914 -0.048 0.000 3.040 132 V HA 0.721 4.841 4.120 0.001 0.000 0.312 132 V C -2.297 173.768 176.094 -0.049 0.000 1.115 132 V CA -1.631 60.634 62.300 -0.057 0.000 0.998 132 V CB 1.844 33.639 31.823 -0.046 0.000 1.042 132 V HN 0.593 nan 8.190 nan 0.000 0.433 133 P HA 0.109 nan 4.420 nan 0.000 0.227 133 P C -0.211 177.078 177.300 -0.018 0.000 1.161 133 P CA 1.160 64.241 63.100 -0.032 0.000 0.788 133 P CB 0.317 31.998 31.700 -0.032 0.000 0.822 134 D N -0.684 119.699 120.400 -0.028 0.000 2.365 134 D HA 0.081 4.722 4.640 0.001 0.000 0.235 134 D C 0.923 177.199 176.300 -0.040 0.000 1.368 134 D CA -0.465 53.535 54.000 0.000 0.000 1.001 134 D CB 1.427 42.235 40.800 0.013 0.000 1.364 134 D HN -0.372 nan 8.370 nan 0.000 0.577 135 V N 3.648 123.513 119.914 -0.082 0.000 2.407 135 V HA -0.236 3.885 4.120 0.001 0.000 0.248 135 V C 1.625 177.577 176.094 -0.237 0.000 1.055 135 V CA 1.535 63.713 62.300 -0.204 0.000 1.049 135 V CB -0.709 30.912 31.823 -0.337 0.000 0.662 135 V HN 0.575 nan 8.190 nan 0.000 0.455 136 Y N 1.163 121.443 120.300 -0.034 0.000 2.220 136 Y HA -0.181 4.369 4.550 0.001 0.000 0.291 136 Y C 2.882 178.740 175.900 -0.068 0.000 1.129 136 Y CA 1.477 59.555 58.100 -0.036 0.000 1.161 136 Y CB -0.728 37.714 38.460 -0.030 0.000 0.997 136 Y HN 0.394 nan 8.280 nan 0.000 0.522 137 S N -0.140 115.594 115.700 0.057 0.000 2.383 137 S HA -0.153 4.317 4.470 0.001 0.000 0.227 137 S C 2.274 176.778 174.600 -0.160 0.000 1.026 137 S CA 0.698 58.879 58.200 -0.032 0.000 0.981 137 S CB -0.902 62.278 63.200 -0.033 0.000 0.818 137 S HN 0.349 nan 8.310 nan 0.000 0.472 138 A N 1.064 123.737 122.820 -0.244 0.000 1.883 138 A HA -0.092 4.229 4.320 0.001 0.000 0.217 138 A C 2.478 179.530 177.584 -0.886 0.000 1.186 138 A CA 1.643 53.338 52.037 -0.570 0.000 0.624 138 A CB -1.537 17.190 19.000 -0.454 0.000 0.822 138 A HN 0.701 nan 8.150 nan 0.000 0.444 139 C N -0.936 118.148 119.300 -0.360 0.000 2.432 139 C HA 0.016 4.476 4.460 0.001 0.000 0.280 139 C C 2.632 177.688 174.990 0.109 0.000 1.353 139 C CA 1.152 60.202 59.018 0.053 0.000 1.766 139 C CB -1.049 26.870 27.740 0.298 0.000 1.924 139 C HN 0.742 nan 8.230 nan 0.000 0.509 140 K N 1.193 121.585 120.400 -0.014 0.000 2.057 140 K HA -0.163 4.158 4.320 0.001 0.000 0.206 140 K C 2.351 178.958 176.600 0.011 0.000 1.050 140 K CA 1.210 57.506 56.287 0.015 0.000 0.935 140 K CB -0.221 32.280 32.500 0.001 0.000 0.715 140 K HN 0.432 nan 8.250 nan 0.000 0.439 141 R N -0.412 120.034 120.500 -0.089 0.000 2.066 141 R HA -0.122 4.219 4.340 0.001 0.000 0.232 141 R C 1.958 178.310 176.300 0.086 0.000 1.131 141 R CA 1.600 57.664 56.100 -0.060 0.000 0.955 141 R CB -0.289 29.912 30.300 -0.165 0.000 0.851 141 R HN 0.122 nan 8.270 nan 0.000 0.432 142 F N 1.629 121.642 119.950 0.105 0.000 2.095 142 F HA -0.142 4.386 4.527 0.001 0.000 0.298 142 F C 2.244 178.173 175.800 0.215 0.000 1.104 142 F CA 1.306 59.376 58.000 0.117 0.000 1.232 142 F CB -0.953 38.087 39.000 0.067 0.000 0.987 142 F HN 0.157 nan 8.300 nan 0.000 0.475 143 E N 0.101 120.596 120.200 0.491 0.000 2.058 143 E HA -0.235 4.116 4.350 0.001 0.000 0.194 143 E C 2.033 178.752 176.600 0.199 0.000 0.997 143 E CA 1.599 58.208 56.400 0.349 0.000 0.801 143 E CB -0.292 29.499 29.700 0.152 0.000 0.746 143 E HN 0.523 nan 8.360 nan 0.000 0.450 144 E N 0.296 120.583 120.200 0.146 0.000 2.265 144 E HA -0.124 4.227 4.350 0.001 0.000 0.196 144 E C 1.661 178.322 176.600 0.102 0.000 0.996 144 E CA 0.541 56.998 56.400 0.095 0.000 0.832 144 E CB 0.061 29.798 29.700 0.063 0.000 0.756 144 E HN 0.245 nan 8.360 nan 0.000 0.491 145 L N -0.453 120.854 121.223 0.140 0.000 2.611 145 L HA 0.190 4.530 4.340 0.001 0.000 0.229 145 L C 1.185 178.129 176.870 0.123 0.000 1.137 145 L CA 0.209 55.123 54.840 0.124 0.000 0.901 145 L CB 0.100 42.242 42.059 0.140 0.000 1.098 145 L HN 0.271 nan 8.230 nan 0.000 0.456 146 G N 0.164 109.047 108.800 0.139 0.000 2.143 146 G HA2 -0.250 3.711 3.960 0.001 0.000 0.249 146 G HA3 -0.250 3.711 3.960 0.001 0.000 0.249 146 G C 0.276 175.255 174.900 0.131 0.000 0.981 146 G CA 0.050 45.223 45.100 0.121 0.000 0.665 146 G HN 0.110 nan 8.290 nan 0.000 0.528 147 V N 1.523 121.539 119.914 0.171 0.000 2.740 147 V HA 0.285 4.405 4.120 0.001 0.000 0.303 147 V C 0.816 176.975 176.094 0.108 0.000 1.054 147 V CA -0.130 62.225 62.300 0.092 0.000 1.106 147 V CB 1.208 33.028 31.823 -0.005 0.000 0.957 147 V HN 0.254 nan 8.190 nan 0.000 0.486 148 K N 3.884 124.280 120.400 -0.006 0.000 2.174 148 K HA 0.474 4.794 4.320 0.001 0.000 0.275 148 K C -0.808 175.771 176.600 -0.036 0.000 1.015 148 K CA -0.061 56.255 56.287 0.048 0.000 0.933 148 K CB 0.805 33.294 32.500 -0.019 0.000 1.025 148 K HN 0.381 nan 8.250 nan 0.000 0.463 149 F N 0.410 120.328 119.950 -0.053 0.000 2.492 149 F HA 0.219 4.747 4.527 0.001 0.000 0.327 149 F C 1.451 177.162 175.800 -0.148 0.000 1.079 149 F CA -0.777 57.176 58.000 -0.078 0.000 0.967 149 F CB 1.402 40.381 39.000 -0.034 0.000 1.169 149 F HN 0.159 nan 8.300 nan 0.000 0.472 150 V N 0.596 120.467 119.914 -0.073 0.000 2.672 150 V HA 0.121 4.242 4.120 0.001 0.000 0.242 150 V C 0.118 176.123 176.094 -0.148 0.000 1.059 150 V CA 0.687 62.803 62.300 -0.307 0.000 1.081 150 V CB 0.134 31.411 31.823 -0.910 0.000 0.752 150 V HN 0.585 nan 8.190 nan 0.000 0.472 151 K N 1.251 121.662 120.400 0.018 0.000 2.601 151 K HA 0.334 4.655 4.320 0.001 0.000 0.249 151 K C -0.854 175.882 176.600 0.225 0.000 0.966 151 K CA -0.521 55.819 56.287 0.090 0.000 0.827 151 K CB 1.596 34.159 32.500 0.105 0.000 1.178 151 K HN 0.105 nan 8.250 nan 0.000 0.437 152 K N 3.946 124.410 120.400 0.108 0.000 2.219 152 K HA 0.121 4.442 4.320 0.001 0.000 0.258 152 K C -1.620 175.016 176.600 0.059 0.000 1.008 152 K CA -1.732 54.572 56.287 0.027 0.000 0.928 152 K CB 0.810 33.194 32.500 -0.192 0.000 0.983 152 K HN 0.378 nan 8.250 nan 0.000 0.484 153 P HA -0.187 nan 4.420 nan 0.000 0.218 153 P C 0.272 177.602 177.300 0.049 0.000 1.148 153 P CA 1.531 64.594 63.100 -0.062 0.000 0.822 153 P CB 0.295 31.768 31.700 -0.378 0.000 0.784 154 D N -0.819 119.663 120.400 0.136 0.000 2.339 154 D HA 0.020 4.661 4.640 0.001 0.000 0.217 154 D C 0.062 176.408 176.300 0.077 0.000 1.050 154 D CA 0.245 54.341 54.000 0.159 0.000 0.856 154 D CB -0.288 40.608 40.800 0.161 0.000 0.922 154 D HN 0.051 nan 8.370 nan 0.000 0.518 155 D N -0.090 120.341 120.400 0.051 0.000 2.256 155 D HA 0.462 5.103 4.640 0.001 0.000 0.250 155 D C 1.110 177.434 176.300 0.040 0.000 1.093 155 D CA 0.353 54.372 54.000 0.032 0.000 0.882 155 D CB 1.365 42.174 40.800 0.014 0.000 1.185 155 D HN 0.199 nan 8.370 nan 0.000 0.437 156 G N 1.939 110.757 108.800 0.031 0.000 2.760 156 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 156 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 156 G C 0.659 175.583 174.900 0.039 0.000 1.359 156 G CA 0.021 45.140 45.100 0.032 0.000 0.861 156 G HN 0.527 nan 8.290 nan 0.000 0.541 157 K N -0.571 119.852 120.400 0.038 0.000 2.296 157 K HA 0.143 4.464 4.320 0.001 0.000 0.200 157 K C 1.347 177.977 176.600 0.050 0.000 1.048 157 K CA 0.667 56.978 56.287 0.040 0.000 0.966 157 K CB -0.155 32.366 32.500 0.034 0.000 0.754 157 K HN 0.418 nan 8.250 nan 0.000 0.466 158 M N 2.985 122.620 119.600 0.059 0.000 3.213 158 M HA 0.125 4.605 4.480 0.001 0.000 0.275 158 M C -0.732 175.609 176.300 0.069 0.000 1.424 158 M CA 0.347 55.688 55.300 0.069 0.000 1.561 158 M CB 0.057 32.711 32.600 0.091 0.000 1.109 158 M HN -0.129 nan 8.290 nan 0.000 0.552 159 K N 0.252 120.694 120.400 0.071 0.000 2.270 159 K HA 0.402 4.723 4.320 0.001 0.000 0.276 159 K C 1.127 177.779 176.600 0.086 0.000 1.023 159 K CA 0.497 56.840 56.287 0.093 0.000 0.955 159 K CB 0.749 33.318 32.500 0.115 0.000 0.975 159 K HN 0.810 nan 8.250 nan 0.000 0.471 160 G N 1.591 110.424 108.800 0.054 0.000 2.157 160 G HA2 -0.233 3.728 3.960 0.001 0.000 0.248 160 G HA3 -0.233 3.728 3.960 0.001 0.000 0.248 160 G C -0.662 174.135 174.900 -0.172 0.000 0.979 160 G CA -0.075 44.960 45.100 -0.108 0.000 0.650 160 G HN 0.421 nan 8.290 nan 0.000 0.529 161 L N 0.613 121.772 121.223 -0.106 0.000 2.381 161 L HA 0.921 5.261 4.340 0.001 0.000 0.274 161 L C -0.002 176.807 176.870 -0.101 0.000 0.988 161 L CA -0.088 54.682 54.840 -0.117 0.000 0.824 161 L CB 1.697 43.734 42.059 -0.037 0.000 1.263 161 L HN 0.885 nan 8.230 nan 0.000 0.410 162 A N 3.877 126.580 122.820 -0.195 0.000 2.386 162 A HA 0.881 5.202 4.320 0.001 0.000 0.308 162 A C -1.643 175.737 177.584 -0.340 0.000 1.128 162 A CA -0.408 51.584 52.037 -0.075 0.000 0.789 162 A CB 1.073 20.118 19.000 0.074 0.000 1.325 162 A HN 0.533 nan 8.150 nan 0.000 0.437 163 F N 0.810 120.710 119.950 -0.083 0.000 2.536 163 F HA 0.537 5.065 4.527 0.001 0.000 0.322 163 F C 0.241 175.861 175.800 -0.300 0.000 1.144 163 F CA -0.402 57.471 58.000 -0.212 0.000 0.924 163 F CB 1.834 40.622 39.000 -0.354 0.000 1.181 163 F HN 0.662 nan 8.300 nan 0.000 0.438 164 I N -0.436 120.000 120.570 -0.223 0.000 3.217 164 I HA 0.704 4.875 4.170 0.001 0.000 0.308 164 I C -1.141 174.845 176.117 -0.219 0.000 1.091 164 I CA -1.031 60.018 61.300 -0.418 0.000 1.013 164 I CB 1.969 39.570 38.000 -0.665 0.000 1.250 164 I HN 0.447 nan 8.210 nan 0.000 0.496 165 Q N 1.049 120.704 119.800 -0.241 0.000 2.394 165 Q HA 0.306 4.647 4.340 0.001 0.000 0.273 165 Q C -1.537 174.226 176.000 -0.396 0.000 1.089 165 Q CA -0.914 54.799 55.803 -0.151 0.000 0.812 165 Q CB 2.492 31.164 28.738 -0.110 0.000 1.353 165 Q HN 0.749 nan 8.270 nan 0.000 0.438 166 D N 0.643 120.780 120.400 -0.439 0.000 2.506 166 D HA 0.185 4.825 4.640 0.001 0.000 0.272 166 D C -1.947 173.947 176.300 -0.676 0.000 1.214 166 D CA -1.856 51.468 54.000 -1.126 0.000 1.067 166 D CB 0.100 40.512 40.800 -0.647 0.000 1.117 166 D HN 0.117 nan 8.370 nan 0.000 0.578 167 P HA -0.076 nan 4.420 nan 0.000 0.219 167 P C 0.442 177.653 177.300 -0.148 0.000 1.146 167 P CA 1.157 64.082 63.100 -0.292 0.000 0.808 167 P CB 0.155 31.740 31.700 -0.191 0.000 0.779 168 D N -2.316 118.027 120.400 -0.095 0.000 2.350 168 D HA 0.081 4.722 4.640 0.001 0.000 0.213 168 D C 1.467 177.631 176.300 -0.227 0.000 1.031 168 D CA 0.989 54.927 54.000 -0.104 0.000 0.861 168 D CB 0.267 41.041 40.800 -0.042 0.000 0.926 168 D HN 0.170 nan 8.370 nan 0.000 0.520 169 G N 0.745 109.447 108.800 -0.164 0.000 2.179 169 G HA2 -0.257 3.704 3.960 0.001 0.000 0.220 169 G HA3 -0.257 3.704 3.960 0.001 0.000 0.220 169 G C 0.036 174.961 174.900 0.043 0.000 0.990 169 G CA -0.430 44.620 45.100 -0.084 0.000 0.646 169 G HN 0.216 nan 8.290 nan 0.000 0.517 170 Y N -0.013 120.382 120.300 0.158 0.000 2.597 170 Y HA 0.431 4.982 4.550 0.001 0.000 0.336 170 Y C 0.803 176.944 175.900 0.402 0.000 1.216 170 Y CA -0.452 57.811 58.100 0.272 0.000 1.463 170 Y CB 0.321 38.943 38.460 0.269 0.000 1.303 170 Y HN 0.188 nan 8.280 nan 0.000 0.576 171 W N 4.358 125.846 121.300 0.314 0.000 2.272 171 W HA 0.500 5.160 4.660 0.001 0.000 0.318 171 W C -0.566 176.131 176.519 0.296 0.000 1.255 171 W CA -1.168 56.322 57.345 0.241 0.000 1.200 171 W CB 0.210 29.798 29.460 0.215 0.000 1.170 171 W HN 0.221 nan 8.180 nan 0.000 0.549 172 I N 2.372 123.183 120.570 0.401 0.000 2.468 172 I HA 0.132 4.303 4.170 0.001 0.000 0.285 172 I C 0.037 176.158 176.117 0.008 0.000 1.039 172 I CA -1.057 60.391 61.300 0.247 0.000 1.074 172 I CB 1.772 39.881 38.000 0.182 0.000 1.228 172 I HN 0.322 nan 8.210 nan 0.000 0.436 173 E N 6.504 126.620 120.200 -0.140 0.000 2.354 173 E HA 0.371 4.721 4.350 0.001 0.000 0.269 173 E C -1.099 175.304 176.600 -0.329 0.000 1.036 173 E CA -0.472 55.528 56.400 -0.667 0.000 0.876 173 E CB 1.021 30.297 29.700 -0.708 0.000 1.009 173 E HN 0.345 nan 8.360 nan 0.000 0.416 174 I N 6.138 126.490 120.570 -0.364 0.000 2.439 174 I HA 0.272 4.442 4.170 0.001 0.000 0.285 174 I C -0.629 175.380 176.117 -0.181 0.000 1.021 174 I CA -0.710 60.505 61.300 -0.141 0.000 1.091 174 I CB 0.554 38.551 38.000 -0.005 0.000 1.242 174 I HN 0.440 nan 8.210 nan 0.000 0.439 175 L N 4.375 125.526 121.223 -0.120 0.000 2.393 175 L HA 0.738 5.078 4.340 0.001 0.000 0.260 175 L C -0.687 176.144 176.870 -0.066 0.000 1.002 175 L CA -0.539 54.238 54.840 -0.106 0.000 0.818 175 L CB 1.988 43.992 42.059 -0.091 0.000 1.369 175 L HN 0.350 nan 8.230 nan 0.000 0.412 176 N N 1.358 120.025 118.700 -0.054 0.000 2.511 176 N HA 0.492 5.232 4.740 0.001 0.000 0.249 176 N C -2.158 173.344 175.510 -0.014 0.000 0.971 176 N CA -2.307 50.724 53.050 -0.031 0.000 0.938 176 N CB 1.930 40.405 38.487 -0.021 0.000 1.131 176 N HN 0.448 nan 8.380 nan 0.000 0.505 177 P HA -0.071 nan 4.420 nan 0.000 0.218 177 P C 0.549 177.852 177.300 0.006 0.000 1.146 177 P CA 1.071 64.171 63.100 -0.000 0.000 0.813 177 P CB 0.413 32.112 31.700 -0.002 0.000 0.778 178 N N -1.147 117.556 118.700 0.005 0.000 2.463 178 N HA -0.029 4.711 4.740 0.001 0.000 0.181 178 N C 1.154 176.674 175.510 0.017 0.000 1.078 178 N CA 0.797 53.853 53.050 0.010 0.000 0.902 178 N CB 0.001 38.493 38.487 0.009 0.000 0.970 178 N HN 0.141 nan 8.380 nan 0.000 0.451 179 K N 0.328 120.739 120.400 0.019 0.000 2.374 179 K HA 0.260 4.580 4.320 0.001 0.000 0.202 179 K C 1.498 178.114 176.600 0.027 0.000 1.040 179 K CA -0.316 55.989 56.287 0.029 0.000 1.085 179 K CB 0.649 33.175 32.500 0.043 0.000 0.873 179 K HN 0.058 nan 8.250 nan 0.000 0.539 180 I N 1.416 121.998 120.570 0.020 0.000 2.286 180 I HA -0.204 3.967 4.170 0.001 0.000 0.248 180 I C 2.147 178.282 176.117 0.030 0.000 1.115 180 I CA 1.092 62.406 61.300 0.023 0.000 1.392 180 I CB -0.863 37.150 38.000 0.022 0.000 1.065 180 I HN -0.005 nan 8.210 nan 0.000 0.418 181 A N 0.814 123.651 122.820 0.029 0.000 1.978 181 A HA -0.247 4.074 4.320 0.001 0.000 0.220 181 A C 2.292 179.895 177.584 0.031 0.000 1.170 181 A CA 2.418 54.473 52.037 0.030 0.000 0.636 181 A CB -1.145 17.870 19.000 0.026 0.000 0.810 181 A HN 0.578 nan 8.150 nan 0.000 0.448 182 T N -1.348 113.225 114.554 0.032 0.000 3.051 182 T HA 0.014 4.365 4.350 0.001 0.000 0.269 182 T C 1.211 175.933 174.700 0.037 0.000 1.127 182 T CA 1.231 63.351 62.100 0.033 0.000 1.107 182 T CB -0.615 68.275 68.868 0.036 0.000 0.898 182 T HN 0.882 nan 8.240 nan 0.000 0.517 183 I N -1.129 119.465 120.570 0.039 0.000 3.947 183 I HA 0.488 4.659 4.170 0.001 0.000 0.327 183 I C 0.322 176.465 176.117 0.044 0.000 1.519 183 I CA -1.175 60.151 61.300 0.043 0.000 1.122 183 I CB -0.138 37.891 38.000 0.049 0.000 1.146 183 I HN 0.217 nan 8.210 nan 0.000 0.442 184 I N 0.000 120.594 120.570 0.041 0.000 2.984 184 I HA 0.000 4.171 4.170 0.001 0.000 0.288 184 I CA 0.000 61.325 61.300 0.042 0.000 1.566 184 I CB 0.000 38.026 38.000 0.043 0.000 1.214 184 I HN 0.000 nan 8.210 nan 0.000 0.494