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 3jw7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 K N 4.561 124.963 120.400 0.005 0.000 2.468 2 K HA 0.606 4.915 4.320 -0.019 0.000 0.252 2 K C -1.307 175.277 176.600 -0.026 0.000 0.932 2 K CA -0.745 55.535 56.287 -0.012 0.000 0.794 2 K CB 2.556 35.050 32.500 -0.010 0.000 1.241 2 K HN 0.643 nan 8.250 nan 0.000 0.428 3 I N 3.257 123.803 120.570 -0.041 0.000 2.533 3 I HA -0.027 4.131 4.170 -0.019 0.000 0.284 3 I C 1.440 177.531 176.117 -0.045 0.000 1.109 3 I CA 0.377 61.646 61.300 -0.051 0.000 1.412 3 I CB 0.699 38.658 38.000 -0.068 0.000 1.396 3 I HN 0.685 nan 8.210 nan 0.000 0.543 4 K N 4.484 124.860 120.400 -0.040 0.000 2.190 4 K HA 0.074 4.382 4.320 -0.019 0.000 0.202 4 K C 0.403 176.966 176.600 -0.062 0.000 1.045 4 K CA 0.623 56.889 56.287 -0.036 0.000 0.976 4 K CB 0.495 32.987 32.500 -0.014 0.000 0.849 4 K HN 0.589 nan 8.250 nan 0.000 0.468 5 Q N -0.126 119.622 119.800 -0.088 0.000 2.426 5 Q HA 0.318 4.646 4.340 -0.019 0.000 0.278 5 Q C -2.138 173.697 176.000 -0.275 0.000 1.007 5 Q CA -0.674 55.007 55.803 -0.204 0.000 0.850 5 Q CB 2.533 31.103 28.738 -0.279 0.000 1.427 5 Q HN -0.029 nan 8.270 nan 0.000 0.391 6 V N 3.858 123.576 119.914 -0.326 0.000 2.378 6 V HA 0.482 4.590 4.120 -0.019 0.000 0.288 6 V C -0.942 174.948 176.094 -0.340 0.000 1.016 6 V CA -0.615 61.542 62.300 -0.237 0.000 0.840 6 V CB 1.072 32.826 31.823 -0.116 0.000 0.994 6 V HN 0.796 nan 8.190 nan 0.000 0.431 7 H N 2.545 121.583 119.070 -0.054 0.000 2.463 7 H HA 0.790 5.334 4.556 -0.019 0.000 0.332 7 H C -0.384 174.920 175.328 -0.040 0.000 1.127 7 H CA -0.545 55.475 56.048 -0.046 0.000 1.238 7 H CB 2.052 31.781 29.762 -0.054 0.000 1.478 7 H HN 0.472 nan 8.280 nan 0.000 0.499 8 V N 3.313 123.272 119.914 0.075 0.000 2.971 8 V HA 0.661 4.770 4.120 -0.019 0.000 0.309 8 V C -1.411 174.702 176.094 0.033 0.000 1.130 8 V CA -0.705 61.617 62.300 0.037 0.000 0.964 8 V CB 1.771 33.596 31.823 0.003 0.000 1.029 8 V HN 1.028 nan 8.190 nan 0.000 0.427 9 R N 4.797 125.312 120.500 0.026 0.000 2.707 9 R HA 0.886 5.214 4.340 -0.019 0.000 0.272 9 R C -0.928 175.378 176.300 0.010 0.000 1.011 9 R CA -0.444 55.667 56.100 0.018 0.000 0.893 9 R CB 1.941 32.256 30.300 0.025 0.000 1.233 9 R HN 1.012 nan 8.270 nan 0.000 0.464 10 A N 1.115 123.936 122.820 0.003 0.000 2.354 10 A HA 0.466 4.775 4.320 -0.019 0.000 0.269 10 A C -0.349 177.236 177.584 0.001 0.000 1.109 10 A CA -0.311 51.724 52.037 -0.003 0.000 0.800 10 A CB 0.996 19.992 19.000 -0.008 0.000 1.045 10 A HN 0.640 nan 8.150 nan 0.000 0.489 11 S N 1.518 117.217 115.700 -0.002 0.000 2.561 11 S HA 0.557 5.016 4.470 -0.019 0.000 0.303 11 S C -0.937 173.659 174.600 -0.007 0.000 1.110 11 S CA -0.719 57.480 58.200 -0.000 0.000 1.034 11 S CB 0.409 63.611 63.200 0.003 0.000 1.010 11 S HN 0.583 nan 8.310 nan 0.000 0.482 12 K N 4.863 125.260 120.400 -0.005 0.000 2.559 12 K HA 0.495 4.804 4.320 -0.019 0.000 0.249 12 K C -1.249 175.349 176.600 -0.003 0.000 0.958 12 K CA -0.322 55.961 56.287 -0.007 0.000 0.901 12 K CB 1.422 33.919 32.500 -0.005 0.000 1.124 12 K HN 0.577 nan 8.250 nan 0.000 0.437 13 I N 2.880 123.447 120.570 -0.005 0.000 2.382 13 I HA 0.228 4.387 4.170 -0.019 0.000 0.286 13 I C -0.025 176.094 176.117 0.003 0.000 1.002 13 I CA -0.877 60.423 61.300 -0.000 0.000 1.135 13 I CB 1.645 39.643 38.000 -0.002 0.000 1.288 13 I HN 0.384 nan 8.210 nan 0.000 0.448 14 K N 6.393 126.799 120.400 0.010 0.000 2.355 14 K HA 0.350 4.658 4.320 -0.019 0.000 0.270 14 K C -0.721 175.893 176.600 0.024 0.000 1.003 14 K CA -0.253 56.044 56.287 0.018 0.000 0.957 14 K CB 0.710 33.222 32.500 0.020 0.000 0.939 14 K HN 0.536 nan 8.250 nan 0.000 0.482 15 L N 4.599 125.843 121.223 0.035 0.000 2.375 15 L HA 0.165 4.494 4.340 -0.019 0.000 0.271 15 L C 1.340 178.249 176.870 0.064 0.000 1.107 15 L CA -0.351 54.519 54.840 0.050 0.000 0.806 15 L CB 1.166 43.267 42.059 0.070 0.000 1.146 15 L HN 0.760 nan 8.230 nan 0.000 0.447 16 K N 1.056 121.500 120.400 0.073 0.000 2.209 16 K HA -0.105 4.204 4.320 -0.019 0.000 0.204 16 K C -0.102 176.548 176.600 0.084 0.000 1.048 16 K CA 1.078 57.408 56.287 0.072 0.000 0.940 16 K CB 0.089 32.634 32.500 0.075 0.000 0.729 16 K HN 0.651 nan 8.250 nan 0.000 0.451 17 E N -0.003 120.272 120.200 0.125 0.000 2.352 17 E HA 0.129 4.468 4.350 -0.019 0.000 0.280 17 E C -1.053 175.653 176.600 0.177 0.000 0.930 17 E CA -0.961 55.512 56.400 0.122 0.000 0.765 17 E CB 1.169 30.934 29.700 0.109 0.000 1.219 17 E HN -0.043 nan 8.360 nan 0.000 0.434 18 T N -0.078 114.541 114.554 0.107 0.000 2.916 18 T HA 0.343 4.682 4.350 -0.019 0.000 0.303 18 T C -0.485 174.292 174.700 0.129 0.000 1.025 18 T CA -0.267 61.907 62.100 0.123 0.000 1.142 18 T CB 0.018 68.923 68.868 0.061 0.000 0.947 18 T HN 0.331 nan 8.240 nan 0.000 0.544 19 F N 1.669 121.636 119.950 0.029 0.000 2.458 19 F HA 0.477 4.993 4.527 -0.018 0.000 0.336 19 F C 0.608 176.426 175.800 0.030 0.000 1.114 19 F CA -0.541 57.474 58.000 0.025 0.000 0.987 19 F CB 2.239 41.255 39.000 0.028 0.000 1.130 19 F HN 0.662 nan 8.300 nan 0.000 0.458 20 T N 6.185 120.738 114.554 -0.002 0.000 2.807 20 T HA 0.690 5.028 4.350 -0.019 0.000 0.279 20 T C -0.309 174.384 174.700 -0.012 0.000 0.993 20 T CA -0.431 61.667 62.100 -0.004 0.000 0.970 20 T CB 0.913 69.744 68.868 -0.062 0.000 0.950 20 T HN 0.504 nan 8.240 nan 0.000 0.441 21 I N -0.367 120.177 120.570 -0.043 0.000 3.294 21 I HA 0.834 4.992 4.170 -0.019 0.000 0.311 21 I C 1.379 177.395 176.117 -0.168 0.000 1.111 21 I CA -1.447 59.801 61.300 -0.085 0.000 0.976 21 I CB 1.070 39.029 38.000 -0.068 0.000 1.260 21 I HN 0.552 nan 8.210 nan 0.000 0.474 22 A N 1.403 124.116 122.820 -0.178 0.000 1.978 22 A HA -0.029 4.280 4.320 -0.019 0.000 0.220 22 A C 1.923 179.364 177.584 -0.239 0.000 1.170 22 A CA 1.653 53.580 52.037 -0.185 0.000 0.636 22 A CB -0.982 17.902 19.000 -0.193 0.000 0.810 22 A HN 0.735 nan 8.150 nan 0.000 0.448 23 L N -2.191 118.802 121.223 -0.383 0.000 2.446 23 L HA 0.326 4.655 4.340 -0.019 0.000 0.219 23 L C 1.285 177.708 176.870 -0.744 0.000 1.116 23 L CA 0.402 54.907 54.840 -0.558 0.000 0.844 23 L CB -0.405 41.213 42.059 -0.735 0.000 0.970 23 L HN 0.590 nan 8.230 nan 0.000 0.457 24 G N -0.513 107.887 108.800 -0.665 0.000 2.345 24 G HA2 0.215 4.163 3.960 -0.019 0.000 0.285 24 G HA3 0.215 4.163 3.960 -0.019 0.000 0.285 24 G C -1.080 173.752 174.900 -0.113 0.000 1.297 24 G CA -0.109 44.778 45.100 -0.355 0.000 0.875 24 G HN -0.035 nan 8.290 nan 0.000 0.506 25 T N -1.947 112.692 114.554 0.141 0.000 2.907 25 T HA 0.788 5.126 4.350 -0.019 0.000 0.292 25 T C -0.593 174.277 174.700 0.283 0.000 1.043 25 T CA -0.612 61.601 62.100 0.188 0.000 1.003 25 T CB 2.091 71.020 68.868 0.101 0.000 1.084 25 T HN 1.403 nan 8.240 nan 0.000 0.483 26 I N 1.583 122.294 120.570 0.235 0.000 2.647 26 I HA 0.485 4.643 4.170 -0.019 0.000 0.295 26 I C 0.172 176.367 176.117 0.131 0.000 1.078 26 I CA -0.868 60.531 61.300 0.165 0.000 1.048 26 I CB 2.048 40.131 38.000 0.138 0.000 1.239 26 I HN 1.094 nan 8.210 nan 0.000 0.421 27 E N 4.008 124.257 120.200 0.083 0.000 2.676 27 E HA 0.256 4.595 4.350 -0.019 0.000 0.225 27 E C -0.428 176.201 176.600 0.047 0.000 0.944 27 E CA -0.294 56.150 56.400 0.073 0.000 1.156 27 E CB 0.921 30.658 29.700 0.061 0.000 1.117 27 E HN 0.320 nan 8.360 nan 0.000 0.523 28 S N 0.235 115.952 115.700 0.028 0.000 2.543 28 S HA 0.623 5.081 4.470 -0.019 0.000 0.271 28 S C -1.591 173.002 174.600 -0.012 0.000 1.148 28 S CA -0.356 57.849 58.200 0.009 0.000 0.914 28 S CB 1.649 64.853 63.200 0.006 0.000 1.096 28 S HN 0.370 nan 8.310 nan 0.000 0.471 29 A N 3.591 126.399 122.820 -0.019 0.000 2.316 29 A HA 0.594 4.903 4.320 -0.019 0.000 0.311 29 A C -1.008 176.556 177.584 -0.033 0.000 1.339 29 A CA -0.393 51.622 52.037 -0.038 0.000 0.960 29 A CB 0.026 19.000 19.000 -0.042 0.000 1.152 29 A HN 0.691 nan 8.150 nan 0.000 0.547 30 D N 2.204 122.578 120.400 -0.042 0.000 2.381 30 D HA 0.516 5.144 4.640 -0.019 0.000 0.235 30 D C -0.001 176.273 176.300 -0.043 0.000 1.068 30 D CA 0.139 54.117 54.000 -0.036 0.000 0.832 30 D CB 1.669 42.448 40.800 -0.035 0.000 1.101 30 D HN 0.540 nan 8.370 nan 0.000 0.515 31 S N 0.034 115.715 115.700 -0.032 0.000 2.704 31 S HA 0.877 5.336 4.470 -0.019 0.000 0.296 31 S C -0.799 173.790 174.600 -0.019 0.000 1.138 31 S CA -1.065 57.116 58.200 -0.031 0.000 0.875 31 S CB 1.923 65.106 63.200 -0.029 0.000 1.151 31 S HN 0.348 nan 8.310 nan 0.000 0.500 32 A N 0.874 123.684 122.820 -0.017 0.000 2.271 32 A HA 0.736 5.045 4.320 -0.019 0.000 0.317 32 A C -0.544 177.047 177.584 0.011 0.000 1.245 32 A CA -0.777 51.256 52.037 -0.007 0.000 0.857 32 A CB -0.120 18.869 19.000 -0.018 0.000 1.175 32 A HN 0.769 nan 8.150 nan 0.000 0.512 33 I N 3.229 123.814 120.570 0.025 0.000 2.336 33 I HA 0.334 4.493 4.170 -0.019 0.000 0.292 33 I C -0.526 175.623 176.117 0.053 0.000 0.991 33 I CA -0.595 60.737 61.300 0.053 0.000 1.227 33 I CB 1.696 39.739 38.000 0.072 0.000 1.366 33 I HN 0.298 nan 8.210 nan 0.000 0.466 34 V N 6.293 126.240 119.914 0.055 0.000 2.547 34 V HA 0.375 4.483 4.120 -0.019 0.000 0.299 34 V C -0.313 175.774 176.094 -0.013 0.000 1.040 34 V CA -0.546 61.771 62.300 0.029 0.000 0.913 34 V CB 1.964 33.800 31.823 0.021 0.000 0.992 34 V HN 0.693 nan 8.190 nan 0.000 0.449 35 E N 4.225 124.400 120.200 -0.041 0.000 2.279 35 E HA 0.475 4.813 4.350 -0.019 0.000 0.252 35 E C -1.232 175.345 176.600 -0.040 0.000 0.894 35 E CA -0.298 56.002 56.400 -0.168 0.000 0.785 35 E CB 2.036 31.600 29.700 -0.226 0.000 1.237 35 E HN 0.540 nan 8.360 nan 0.000 0.418 36 I N 2.829 123.342 120.570 -0.096 0.000 2.312 36 I HA 0.138 4.297 4.170 -0.019 0.000 0.291 36 I C 0.289 176.374 176.117 -0.053 0.000 1.031 36 I CA -0.254 61.011 61.300 -0.058 0.000 1.293 36 I CB 0.884 38.834 38.000 -0.082 0.000 1.403 36 I HN 0.488 nan 8.210 nan 0.000 0.484 37 E N 6.222 126.429 120.200 0.012 0.000 2.174 37 E HA 0.316 4.654 4.350 -0.019 0.000 0.282 37 E C -0.432 176.161 176.600 -0.012 0.000 0.992 37 E CA -0.600 55.810 56.400 0.016 0.000 0.803 37 E CB 1.217 30.991 29.700 0.123 0.000 1.090 37 E HN 0.667 nan 8.360 nan 0.000 0.396 38 T N 1.259 115.799 114.554 -0.023 0.000 2.912 38 T HA 0.212 4.551 4.350 -0.019 0.000 0.280 38 T C 1.056 175.750 174.700 -0.010 0.000 0.989 38 T CA -0.737 61.349 62.100 -0.023 0.000 0.995 38 T CB 1.366 70.218 68.868 -0.026 0.000 1.077 38 T HN 0.509 nan 8.240 nan 0.000 0.531 39 E N 0.904 121.098 120.200 -0.009 0.000 2.085 39 E HA -0.201 4.137 4.350 -0.019 0.000 0.194 39 E C 1.936 178.535 176.600 -0.002 0.000 0.994 39 E CA 1.743 58.140 56.400 -0.005 0.000 0.801 39 E CB -0.110 29.587 29.700 -0.005 0.000 0.743 39 E HN 0.958 nan 8.360 nan 0.000 0.453 40 E N -0.057 120.142 120.200 -0.001 0.000 2.478 40 E HA -0.010 4.329 4.350 -0.019 0.000 0.198 40 E C 1.266 177.866 176.600 -0.000 0.000 1.046 40 E CA 0.721 57.122 56.400 0.002 0.000 0.870 40 E CB 0.122 29.826 29.700 0.006 0.000 0.818 40 E HN 0.262 nan 8.360 nan 0.000 0.527 41 G N 1.039 109.837 108.800 -0.004 0.000 2.218 41 G HA2 -0.232 3.717 3.960 -0.019 0.000 0.216 41 G HA3 -0.232 3.717 3.960 -0.019 0.000 0.216 41 G C 0.192 175.084 174.900 -0.013 0.000 0.994 41 G CA -0.001 45.095 45.100 -0.007 0.000 0.637 41 G HN 0.177 nan 8.290 nan 0.000 0.505 42 L N 1.296 122.511 121.223 -0.013 0.000 2.456 42 L HA 0.515 4.844 4.340 -0.019 0.000 0.272 42 L C 0.361 177.204 176.870 -0.045 0.000 1.189 42 L CA -0.341 54.487 54.840 -0.020 0.000 0.846 42 L CB 1.331 43.380 42.059 -0.016 0.000 1.111 42 L HN -0.019 nan 8.230 nan 0.000 0.475 43 V N 2.068 121.945 119.914 -0.063 0.000 2.444 43 V HA 0.553 4.661 4.120 -0.019 0.000 0.294 43 V C 0.436 176.421 176.094 -0.181 0.000 1.022 43 V CA -0.554 61.661 62.300 -0.142 0.000 0.850 43 V CB 1.621 33.323 31.823 -0.203 0.000 0.992 43 V HN 0.874 nan 8.190 nan 0.000 0.426 44 G N 2.923 111.605 108.800 -0.196 0.000 2.371 44 G HA2 0.616 4.565 3.960 -0.019 0.000 0.326 44 G HA3 0.616 4.565 3.960 -0.019 0.000 0.326 44 G C -1.510 173.247 174.900 -0.239 0.000 1.127 44 G CA -0.364 44.656 45.100 -0.135 0.000 0.885 44 G HN 0.493 nan 8.290 nan 0.000 0.477 45 Y N 0.185 120.477 120.300 -0.013 0.000 2.342 45 Y HA 0.613 5.153 4.550 -0.015 0.000 0.334 45 Y C 0.886 176.786 175.900 0.000 0.000 1.067 45 Y CA 0.021 58.118 58.100 -0.004 0.000 1.128 45 Y CB 2.488 40.945 38.460 -0.005 0.000 1.200 45 Y HN 0.749 nan 8.280 nan 0.000 0.464 46 G N 1.641 110.523 108.800 0.137 0.000 2.672 46 G HA2 0.613 4.562 3.960 -0.019 0.000 0.292 46 G HA3 0.613 4.562 3.960 -0.019 0.000 0.292 46 G C -1.981 172.967 174.900 0.080 0.000 1.375 46 G CA -0.774 44.379 45.100 0.089 0.000 0.890 46 G HN 0.521 nan 8.290 nan 0.000 0.476 47 E N -0.750 119.482 120.200 0.053 0.000 2.372 47 E HA 0.593 4.932 4.350 -0.019 0.000 0.279 47 E C -0.940 175.667 176.600 0.013 0.000 0.946 47 E CA -1.038 55.382 56.400 0.033 0.000 0.769 47 E CB 2.096 31.812 29.700 0.026 0.000 1.230 47 E HN 0.840 nan 8.360 nan 0.000 0.442 48 G N 1.271 110.070 108.800 -0.001 0.000 2.675 48 G HA2 0.555 4.504 3.960 -0.019 0.000 0.297 48 G HA3 0.555 4.504 3.960 -0.019 0.000 0.297 48 G C -0.553 174.324 174.900 -0.038 0.000 1.399 48 G CA -0.527 44.562 45.100 -0.019 0.000 0.981 48 G HN 0.423 nan 8.290 nan 0.000 0.519 49 G N 3.796 112.564 108.800 -0.053 0.000 2.800 49 G HA2 0.610 4.559 3.960 -0.019 0.000 0.340 49 G HA3 0.610 4.559 3.960 -0.019 0.000 0.340 49 G C -2.389 172.458 174.900 -0.088 0.000 1.089 49 G CA -1.336 43.723 45.100 -0.068 0.000 1.144 49 G HN 0.425 nan 8.290 nan 0.000 0.461 50 P HA 0.225 nan 4.420 nan 0.000 0.281 50 P C 0.318 177.536 177.300 -0.136 0.000 1.286 50 P CA 0.002 63.042 63.100 -0.100 0.000 0.772 50 P CB 1.821 33.473 31.700 -0.081 0.000 0.862 51 G N 3.727 112.431 108.800 -0.159 0.000 2.428 51 G HA2 0.195 4.143 3.960 -0.019 0.000 0.320 51 G HA3 0.195 4.143 3.960 -0.019 0.000 0.320 51 G C 0.863 175.617 174.900 -0.243 0.000 1.098 51 G CA -0.630 44.300 45.100 -0.283 0.000 0.984 51 G HN 0.572 nan 8.290 nan 0.000 0.444 52 I N 2.675 123.081 120.570 -0.273 0.000 2.264 52 I HA -0.130 4.029 4.170 -0.019 0.000 0.248 52 I C 2.035 178.152 176.117 -0.000 0.000 1.111 52 I CA 1.194 62.429 61.300 -0.110 0.000 1.382 52 I CB 0.106 38.060 38.000 -0.077 0.000 1.060 52 I HN 0.673 nan 8.210 nan 0.000 0.418 53 F N -1.147 118.832 119.950 0.049 0.000 2.773 53 F HA 0.200 4.715 4.527 -0.020 0.000 0.304 53 F C 1.470 177.313 175.800 0.071 0.000 1.129 53 F CA -0.257 57.775 58.000 0.052 0.000 1.378 53 F CB -0.289 38.732 39.000 0.035 0.000 1.095 53 F HN -0.100 nan 8.300 nan 0.000 0.565 54 I N 0.862 121.607 120.570 0.290 0.000 3.136 54 I HA -0.022 4.137 4.170 -0.019 0.000 0.262 54 I C 2.231 178.544 176.117 0.328 0.000 1.132 54 I CA 1.541 63.011 61.300 0.284 0.000 1.450 54 I CB -0.780 37.304 38.000 0.142 0.000 1.315 54 I HN 0.290 nan 8.210 nan 0.000 0.460 55 T N -2.781 111.931 114.554 0.262 0.000 2.975 55 T HA 0.362 4.700 4.350 -0.019 0.000 0.257 55 T C 1.497 176.420 174.700 0.371 0.000 1.003 55 T CA 0.733 63.098 62.100 0.443 0.000 0.932 55 T CB 0.964 70.049 68.868 0.361 0.000 1.087 55 T HN 0.457 nan 8.240 nan 0.000 0.512 56 G N 1.355 110.281 108.800 0.210 0.000 2.195 56 G HA2 -0.230 3.719 3.960 -0.019 0.000 0.246 56 G HA3 -0.230 3.719 3.960 -0.019 0.000 0.246 56 G C -0.160 174.812 174.900 0.120 0.000 0.984 56 G CA 0.062 45.260 45.100 0.162 0.000 0.633 56 G HN 0.663 nan 8.290 nan 0.000 0.525 57 E N 1.392 121.654 120.200 0.103 0.000 2.383 57 E HA 0.487 4.825 4.350 -0.019 0.000 0.264 57 E C 0.822 177.413 176.600 -0.014 0.000 1.050 57 E CA 0.684 57.102 56.400 0.029 0.000 0.896 57 E CB 0.709 30.392 29.700 -0.027 0.000 0.982 57 E HN 0.473 nan 8.360 nan 0.000 0.424 58 T N -0.559 113.981 114.554 -0.023 0.000 2.926 58 T HA 0.239 4.578 4.350 -0.019 0.000 0.289 58 T C 0.579 175.252 174.700 -0.045 0.000 1.054 58 T CA -0.925 61.154 62.100 -0.035 0.000 1.015 58 T CB 1.079 69.935 68.868 -0.021 0.000 1.167 58 T HN 0.304 nan 8.240 nan 0.000 0.526 59 L N 1.521 122.717 121.223 -0.046 0.000 2.046 59 L HA 0.184 4.512 4.340 -0.019 0.000 0.208 59 L C 2.737 179.581 176.870 -0.044 0.000 1.077 59 L CA 2.476 57.289 54.840 -0.045 0.000 0.747 59 L CB -1.423 40.612 42.059 -0.039 0.000 0.896 59 L HN 0.944 nan 8.230 nan 0.000 0.432 60 A N -0.664 122.134 122.820 -0.037 0.000 1.902 60 A HA -0.056 4.252 4.320 -0.019 0.000 0.217 60 A C 2.328 179.883 177.584 -0.048 0.000 1.181 60 A CA 1.525 53.540 52.037 -0.037 0.000 0.623 60 A CB -1.522 17.461 19.000 -0.027 0.000 0.818 60 A HN 0.520 nan 8.150 nan 0.000 0.443 61 G N -1.217 107.555 108.800 -0.046 0.000 2.402 61 G HA2 -0.114 3.835 3.960 -0.019 0.000 0.216 61 G HA3 -0.114 3.835 3.960 -0.019 0.000 0.216 61 G C 1.566 176.412 174.900 -0.090 0.000 1.162 61 G CA 1.598 46.664 45.100 -0.057 0.000 0.777 61 G HN 0.426 nan 8.290 nan 0.000 0.539 62 T N 1.434 115.937 114.554 -0.085 0.000 2.746 62 T HA -0.029 4.310 4.350 -0.019 0.000 0.267 62 T C 2.426 177.057 174.700 -0.115 0.000 1.039 62 T CA 0.844 62.882 62.100 -0.104 0.000 1.142 62 T CB -0.204 68.617 68.868 -0.078 0.000 0.866 62 T HN 0.131 nan 8.240 nan 0.000 0.444 63 L N 0.638 121.809 121.223 -0.086 0.000 2.017 63 L HA -0.125 4.204 4.340 -0.019 0.000 0.208 63 L C 2.811 179.618 176.870 -0.106 0.000 1.073 63 L CA 1.587 56.379 54.840 -0.079 0.000 0.745 63 L CB -0.484 41.543 42.059 -0.054 0.000 0.894 63 L HN 0.359 nan 8.230 nan 0.000 0.432 64 E N -0.382 119.752 120.200 -0.110 0.000 2.077 64 E HA -0.208 4.131 4.350 -0.019 0.000 0.193 64 E C 1.956 178.436 176.600 -0.201 0.000 0.989 64 E CA 1.822 58.148 56.400 -0.123 0.000 0.800 64 E CB 0.095 29.736 29.700 -0.097 0.000 0.746 64 E HN 0.370 nan 8.360 nan 0.000 0.452 65 T N 1.041 115.430 114.554 -0.275 0.000 2.777 65 T HA -0.095 4.244 4.350 -0.019 0.000 0.266 65 T C 1.862 176.129 174.700 -0.722 0.000 1.040 65 T CA 1.228 63.013 62.100 -0.526 0.000 1.141 65 T CB -0.165 68.369 68.868 -0.556 0.000 0.868 65 T HN 0.190 nan 8.240 nan 0.000 0.444 66 I N 1.014 121.338 120.570 -0.410 0.000 2.286 66 I HA -0.158 4.000 4.170 -0.019 0.000 0.248 66 I C 2.631 178.669 176.117 -0.131 0.000 1.115 66 I CA 1.315 62.487 61.300 -0.214 0.000 1.392 66 I CB -0.369 37.587 38.000 -0.072 0.000 1.065 66 I HN 0.331 nan 8.210 nan 0.000 0.418 67 E N 0.677 120.793 120.200 -0.141 0.000 2.110 67 E HA -0.194 4.145 4.350 -0.019 0.000 0.193 67 E C 2.352 178.905 176.600 -0.078 0.000 0.988 67 E CA 1.093 57.439 56.400 -0.090 0.000 0.804 67 E CB -0.080 29.571 29.700 -0.082 0.000 0.745 67 E HN 0.507 nan 8.360 nan 0.000 0.458 68 L N 0.089 121.232 121.223 -0.135 0.000 2.056 68 L HA -0.166 4.162 4.340 -0.019 0.000 0.207 68 L C 2.393 179.305 176.870 0.070 0.000 1.078 68 L CA 0.839 55.635 54.840 -0.073 0.000 0.749 68 L CB -0.406 41.570 42.059 -0.139 0.000 0.901 68 L HN 0.088 nan 8.230 nan 0.000 0.433 69 F N 0.591 120.508 119.950 -0.054 0.000 2.102 69 F HA -0.110 4.405 4.527 -0.020 0.000 0.298 69 F C 2.564 178.319 175.800 -0.075 0.000 1.105 69 F CA 0.983 58.943 58.000 -0.067 0.000 1.239 69 F CB -1.774 37.179 39.000 -0.078 0.000 0.991 69 F HN 0.029 nan 8.300 nan 0.000 0.474 70 G N -0.385 108.490 108.800 0.124 0.000 2.476 70 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.218 70 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.218 70 G C 1.613 176.506 174.900 -0.013 0.000 1.164 70 G CA 0.735 45.845 45.100 0.017 0.000 0.768 70 G HN 0.255 nan 8.290 nan 0.000 0.560 71 Q N 0.413 120.209 119.800 -0.007 0.000 2.119 71 Q HA 0.044 4.372 4.340 -0.019 0.000 0.201 71 Q C 2.916 178.911 176.000 -0.008 0.000 0.972 71 Q CA 1.344 57.137 55.803 -0.018 0.000 0.847 71 Q CB -0.737 27.991 28.738 -0.017 0.000 0.903 71 Q HN 0.474 nan 8.270 nan 0.000 0.433 72 A N 1.209 124.040 122.820 0.018 0.000 2.067 72 A HA -0.076 4.233 4.320 -0.019 0.000 0.219 72 A C 1.903 179.475 177.584 -0.019 0.000 1.158 72 A CA 1.035 53.079 52.037 0.011 0.000 0.661 72 A CB -0.569 18.457 19.000 0.043 0.000 0.801 72 A HN 0.492 nan 8.150 nan 0.000 0.452 73 I N -3.662 116.889 120.570 -0.031 0.000 3.956 73 I HA 0.356 4.514 4.170 -0.019 0.000 0.333 73 I C 0.044 176.127 176.117 -0.057 0.000 1.302 73 I CA -0.488 60.776 61.300 -0.059 0.000 1.122 73 I CB -0.062 37.884 38.000 -0.090 0.000 1.013 73 I HN -0.034 nan 8.210 nan 0.000 0.405 74 I N 3.461 124.003 120.570 -0.048 0.000 2.775 74 I HA 0.079 4.238 4.170 -0.019 0.000 0.290 74 I C 1.550 177.643 176.117 -0.041 0.000 1.203 74 I CA 1.630 62.901 61.300 -0.049 0.000 1.433 74 I CB 0.421 38.393 38.000 -0.046 0.000 1.354 74 I HN 0.584 nan 8.210 nan 0.000 0.579 75 G N 5.127 113.904 108.800 -0.039 0.000 2.217 75 G HA2 -0.235 3.714 3.960 -0.019 0.000 0.246 75 G HA3 -0.235 3.714 3.960 -0.019 0.000 0.246 75 G C 0.190 175.071 174.900 -0.031 0.000 0.990 75 G CA -0.389 44.693 45.100 -0.031 0.000 0.627 75 G HN 0.450 nan 8.290 nan 0.000 0.522 76 L N 0.602 121.800 121.223 -0.042 0.000 2.439 76 L HA 0.431 4.759 4.340 -0.019 0.000 0.261 76 L C 0.615 177.461 176.870 -0.040 0.000 1.153 76 L CA -0.977 53.837 54.840 -0.043 0.000 0.808 76 L CB 0.697 42.719 42.059 -0.062 0.000 1.126 76 L HN 0.163 nan 8.230 nan 0.000 0.460 77 N N 1.598 120.284 118.700 -0.024 0.000 2.444 77 N HA 0.173 4.901 4.740 -0.019 0.000 0.271 77 N C -1.994 173.493 175.510 -0.039 0.000 1.069 77 N CA -1.764 51.289 53.050 0.004 0.000 0.965 77 N CB 1.854 40.376 38.487 0.057 0.000 1.092 77 N HN 0.222 nan 8.380 nan 0.000 0.476 78 P HA -0.054 nan 4.420 nan 0.000 0.219 78 P C 0.768 177.879 177.300 -0.315 0.000 1.146 78 P CA 1.098 64.056 63.100 -0.238 0.000 0.808 78 P CB 0.039 31.553 31.700 -0.310 0.000 0.779 79 F N -1.267 118.597 119.950 -0.143 0.000 2.407 79 F HA -0.031 4.484 4.527 -0.020 0.000 0.299 79 F C 1.406 177.120 175.800 -0.142 0.000 1.097 79 F CA 0.749 58.660 58.000 -0.147 0.000 1.422 79 F CB -0.784 38.160 39.000 -0.094 0.000 1.067 79 F HN -0.117 nan 8.300 nan 0.000 0.539 80 N N 1.328 120.044 118.700 0.026 0.000 3.254 80 N HA -0.030 4.698 4.740 -0.019 0.000 0.308 80 N C 1.335 176.780 175.510 -0.107 0.000 1.281 80 N CA 0.117 53.152 53.050 -0.024 0.000 1.212 80 N CB -0.445 38.029 38.487 -0.023 0.000 1.478 80 N HN 0.167 nan 8.380 nan 0.000 0.548 81 I N 0.637 121.112 120.570 -0.158 0.000 2.493 81 I HA -0.146 4.012 4.170 -0.019 0.000 0.254 81 I C 1.827 177.780 176.117 -0.274 0.000 1.160 81 I CA 1.265 62.411 61.300 -0.257 0.000 1.445 81 I CB 0.153 37.949 38.000 -0.340 0.000 1.086 81 I HN 0.281 nan 8.210 nan 0.000 0.433 82 E N 0.529 120.618 120.200 -0.186 0.000 2.031 82 E HA -0.290 4.048 4.350 -0.019 0.000 0.193 82 E C 2.160 178.725 176.600 -0.058 0.000 0.994 82 E CA 1.353 57.694 56.400 -0.100 0.000 0.800 82 E CB -0.331 29.369 29.700 -0.001 0.000 0.752 82 E HN 0.531 nan 8.360 nan 0.000 0.447 83 K N 0.545 120.907 120.400 -0.064 0.000 2.097 83 K HA -0.091 4.218 4.320 -0.019 0.000 0.205 83 K C 2.153 178.692 176.600 -0.102 0.000 1.050 83 K CA 0.579 56.830 56.287 -0.060 0.000 0.938 83 K CB 0.039 32.508 32.500 -0.052 0.000 0.718 83 K HN -0.030 nan 8.250 nan 0.000 0.442 84 I N 1.478 121.956 120.570 -0.153 0.000 2.208 84 I HA -0.289 3.869 4.170 -0.019 0.000 0.245 84 I C 2.297 178.216 176.117 -0.330 0.000 1.097 84 I CA 1.637 62.790 61.300 -0.245 0.000 1.363 84 I CB -1.304 36.518 38.000 -0.296 0.000 1.051 84 I HN 0.360 nan 8.210 nan 0.000 0.413 85 H N 0.141 119.082 119.070 -0.215 0.000 2.428 85 H HA -0.111 4.433 4.556 -0.020 0.000 0.296 85 H C 2.118 177.369 175.328 -0.128 0.000 1.062 85 H CA 1.289 57.231 56.048 -0.176 0.000 1.350 85 H CB 0.176 29.871 29.762 -0.112 0.000 1.403 85 H HN 0.460 nan 8.280 nan 0.000 0.533 86 E N 0.812 121.014 120.200 0.004 0.000 2.051 86 E HA -0.125 4.213 4.350 -0.019 0.000 0.192 86 E C 2.258 178.833 176.600 -0.042 0.000 0.991 86 E CA 1.213 57.613 56.400 -0.001 0.000 0.799 86 E CB 0.193 29.892 29.700 -0.002 0.000 0.748 86 E HN 0.091 nan 8.360 nan 0.000 0.449 87 V N 1.148 121.007 119.914 -0.091 0.000 2.295 87 V HA -0.293 3.815 4.120 -0.019 0.000 0.246 87 V C 2.497 178.505 176.094 -0.143 0.000 1.049 87 V CA 2.043 64.284 62.300 -0.098 0.000 1.024 87 V CB -0.436 31.318 31.823 -0.115 0.000 0.648 87 V HN 0.390 nan 8.190 nan 0.000 0.447 88 M N -0.441 118.958 119.600 -0.336 0.000 2.175 88 M HA -0.163 4.305 4.480 -0.019 0.000 0.264 88 M C 1.874 178.067 176.300 -0.177 0.000 1.063 88 M CA 1.644 56.572 55.300 -0.620 0.000 1.119 88 M CB -0.630 31.244 32.600 -1.209 0.000 1.377 88 M HN 0.310 nan 8.290 nan 0.000 0.415 89 D N 0.300 120.654 120.400 -0.076 0.000 2.219 89 D HA -0.106 4.522 4.640 -0.019 0.000 0.205 89 D C 1.969 178.309 176.300 0.066 0.000 0.970 89 D CA 0.914 54.939 54.000 0.042 0.000 0.851 89 D CB -0.193 40.645 40.800 0.063 0.000 0.943 89 D HN 0.169 nan 8.370 nan 0.000 0.488 90 K N 0.535 120.961 120.400 0.044 0.000 2.116 90 K HA 0.053 4.361 4.320 -0.019 0.000 0.203 90 K C 2.147 178.797 176.600 0.083 0.000 1.052 90 K CA 0.173 56.492 56.287 0.054 0.000 0.952 90 K CB -0.029 32.490 32.500 0.032 0.000 0.729 90 K HN 0.196 nan 8.250 nan 0.000 0.446 91 I N 0.046 120.689 120.570 0.123 0.000 2.233 91 I HA -0.149 4.010 4.170 -0.019 0.000 0.243 91 I C 1.131 177.359 176.117 0.185 0.000 1.093 91 I CA 0.568 61.975 61.300 0.178 0.000 1.380 91 I CB 0.083 38.272 38.000 0.315 0.000 1.067 91 I HN -0.048 nan 8.210 nan 0.000 0.413 92 S N -0.498 115.353 115.700 0.252 0.000 2.532 92 S HA 0.600 5.059 4.470 -0.019 0.000 0.299 92 S C 0.475 175.190 174.600 0.192 0.000 1.105 92 S CA -0.380 57.944 58.200 0.207 0.000 1.018 92 S CB 1.841 65.183 63.200 0.237 0.000 1.021 92 S HN 0.201 nan 8.310 nan 0.000 0.483 93 A N 3.589 126.512 122.820 0.172 0.000 2.119 93 A HA 0.373 4.681 4.320 -0.019 0.000 0.216 93 A C 0.228 177.993 177.584 0.301 0.000 1.152 93 A CA 0.562 52.712 52.037 0.188 0.000 0.708 93 A CB -0.238 18.849 19.000 0.145 0.000 0.805 93 A HN 1.018 nan 8.150 nan 0.000 0.460 94 F N -1.788 118.226 119.950 0.106 0.000 2.911 94 F HA 0.498 5.014 4.527 -0.019 0.000 0.349 94 F C -0.621 175.251 175.800 0.121 0.000 1.222 94 F CA -0.335 57.734 58.000 0.115 0.000 1.164 94 F CB 0.864 39.920 39.000 0.092 0.000 1.454 94 F HN 0.144 nan 8.300 nan 0.000 0.616 95 A N 7.377 129.953 122.820 -0.406 0.000 3.306 95 A HA 0.378 4.687 4.320 -0.019 0.000 0.236 95 A C -2.477 174.969 177.584 -0.229 0.000 1.182 95 A CA -0.503 51.333 52.037 -0.335 0.000 1.024 95 A CB -0.175 18.780 19.000 -0.074 0.000 1.384 95 A HN 0.374 nan 8.150 nan 0.000 0.751 96 P HA -0.215 nan 4.420 nan 0.000 0.218 96 P C 1.587 178.835 177.300 -0.087 0.000 1.148 96 P CA 2.014 65.015 63.100 -0.165 0.000 0.822 96 P CB 0.223 31.814 31.700 -0.182 0.000 0.784 97 A N 0.651 123.398 122.820 -0.122 0.000 1.873 97 A HA -0.022 4.287 4.320 -0.019 0.000 0.215 97 A C 2.545 180.122 177.584 -0.011 0.000 1.186 97 A CA 2.169 54.164 52.037 -0.069 0.000 0.616 97 A CB -1.522 17.426 19.000 -0.087 0.000 0.823 97 A HN 0.241 nan 8.150 nan 0.000 0.442 98 A N -0.186 122.638 122.820 0.007 0.000 1.930 98 A HA -0.124 4.184 4.320 -0.019 0.000 0.217 98 A C 2.102 179.851 177.584 0.274 0.000 1.175 98 A CA 1.708 53.800 52.037 0.092 0.000 0.627 98 A CB -0.379 18.603 19.000 -0.031 0.000 0.815 98 A HN 0.544 nan 8.150 nan 0.000 0.443 99 K N -0.253 120.309 120.400 0.270 0.000 2.097 99 K HA 0.027 4.335 4.320 -0.019 0.000 0.205 99 K C 2.277 178.915 176.600 0.063 0.000 1.050 99 K CA 0.960 57.316 56.287 0.115 0.000 0.938 99 K CB -0.278 32.266 32.500 0.073 0.000 0.718 99 K HN 0.420 nan 8.250 nan 0.000 0.442 100 A N 1.751 124.617 122.820 0.076 0.000 1.902 100 A HA -0.101 4.208 4.320 -0.019 0.000 0.217 100 A C 2.408 180.026 177.584 0.058 0.000 1.181 100 A CA 1.742 53.819 52.037 0.068 0.000 0.623 100 A CB -0.659 18.359 19.000 0.030 0.000 0.818 100 A HN 0.312 nan 8.150 nan 0.000 0.443 101 A N 0.064 122.915 122.820 0.052 0.000 1.908 101 A HA -0.109 4.199 4.320 -0.019 0.000 0.218 101 A C 2.039 179.648 177.584 0.041 0.000 1.181 101 A CA 1.753 53.819 52.037 0.047 0.000 0.627 101 A CB -0.481 18.546 19.000 0.045 0.000 0.818 101 A HN 0.419 nan 8.150 nan 0.000 0.445 102 I N 0.292 120.882 120.570 0.034 0.000 2.233 102 I HA -0.172 3.987 4.170 -0.019 0.000 0.243 102 I C 2.349 178.438 176.117 -0.046 0.000 1.093 102 I CA 1.769 63.055 61.300 -0.023 0.000 1.380 102 I CB -1.370 36.583 38.000 -0.078 0.000 1.067 102 I HN 0.478 nan 8.210 nan 0.000 0.413 103 D N 1.518 121.901 120.400 -0.028 0.000 2.116 103 D HA -0.215 4.414 4.640 -0.019 0.000 0.193 103 D C 2.279 178.705 176.300 0.211 0.000 0.998 103 D CA 1.537 55.594 54.000 0.095 0.000 0.836 103 D CB -0.035 40.917 40.800 0.254 0.000 0.951 103 D HN 0.330 nan 8.370 nan 0.000 0.449 104 I N 1.099 121.759 120.570 0.150 0.000 2.208 104 I HA -0.263 3.895 4.170 -0.019 0.000 0.245 104 I C 2.758 178.941 176.117 0.111 0.000 1.097 104 I CA 1.179 62.563 61.300 0.140 0.000 1.363 104 I CB -0.317 37.730 38.000 0.080 0.000 1.051 104 I HN 0.023 nan 8.210 nan 0.000 0.413 105 A N -0.224 122.629 122.820 0.054 0.000 1.933 105 A HA -0.215 4.093 4.320 -0.019 0.000 0.218 105 A C 2.438 179.995 177.584 -0.045 0.000 1.175 105 A CA 1.694 53.735 52.037 0.007 0.000 0.628 105 A CB -1.137 17.846 19.000 -0.027 0.000 0.814 105 A HN 0.541 nan 8.150 nan 0.000 0.444 106 C N -2.228 117.027 119.300 -0.076 0.000 2.429 106 C HA -0.088 4.360 4.460 -0.019 0.000 0.277 106 C C 2.475 177.302 174.990 -0.270 0.000 1.262 106 C CA 0.911 59.805 59.018 -0.206 0.000 1.733 106 C CB -1.647 25.928 27.740 -0.275 0.000 2.010 106 C HN 0.711 nan 8.230 nan 0.000 0.483 107 Y N 0.880 121.102 120.300 -0.129 0.000 2.242 107 Y HA -0.170 4.369 4.550 -0.019 0.000 0.291 107 Y C 2.306 178.118 175.900 -0.146 0.000 1.137 107 Y CA 1.951 59.972 58.100 -0.132 0.000 1.181 107 Y CB -0.411 38.012 38.460 -0.060 0.000 0.989 107 Y HN 0.323 nan 8.280 nan 0.000 0.527 108 D N 0.206 120.626 120.400 0.034 0.000 2.117 108 D HA -0.174 4.454 4.640 -0.019 0.000 0.197 108 D C 2.004 178.264 176.300 -0.066 0.000 0.987 108 D CA 1.314 55.307 54.000 -0.010 0.000 0.829 108 D CB -0.274 40.549 40.800 0.039 0.000 0.961 108 D HN 0.294 nan 8.370 nan 0.000 0.460 109 L N -0.389 120.761 121.223 -0.122 0.000 2.083 109 L HA -0.127 4.201 4.340 -0.019 0.000 0.209 109 L C 2.747 179.455 176.870 -0.269 0.000 1.083 109 L CA 0.743 55.481 54.840 -0.170 0.000 0.752 109 L CB -0.310 41.631 42.059 -0.198 0.000 0.899 109 L HN 0.143 nan 8.230 nan 0.000 0.433 110 M N -0.776 118.557 119.600 -0.446 0.000 2.086 110 M HA -0.153 4.316 4.480 -0.019 0.000 0.261 110 M C 2.312 178.515 176.300 -0.161 0.000 1.067 110 M CA 2.001 56.885 55.300 -0.693 0.000 1.116 110 M CB -0.867 31.274 32.600 -0.765 0.000 1.348 110 M HN 0.363 nan 8.290 nan 0.000 0.407 111 G N -0.364 108.384 108.800 -0.087 0.000 2.418 111 G HA2 -0.216 3.732 3.960 -0.019 0.000 0.217 111 G HA3 -0.216 3.732 3.960 -0.019 0.000 0.217 111 G C 1.377 176.272 174.900 -0.007 0.000 1.158 111 G CA 0.501 45.587 45.100 -0.023 0.000 0.771 111 G HN 0.495 nan 8.290 nan 0.000 0.545 112 Q N -0.217 119.570 119.800 -0.022 0.000 2.124 112 Q HA -0.079 4.249 4.340 -0.019 0.000 0.202 112 Q C 2.477 178.495 176.000 0.029 0.000 0.977 112 Q CA 1.424 57.227 55.803 0.001 0.000 0.850 112 Q CB -0.111 28.625 28.738 -0.004 0.000 0.901 112 Q HN 0.348 nan 8.270 nan 0.000 0.429 113 K N 1.056 121.486 120.400 0.051 0.000 2.057 113 K HA -0.045 4.264 4.320 -0.019 0.000 0.206 113 K C 1.631 178.316 176.600 0.141 0.000 1.050 113 K CA 1.378 57.738 56.287 0.121 0.000 0.935 113 K CB -0.285 32.359 32.500 0.239 0.000 0.715 113 K HN 0.149 nan 8.250 nan 0.000 0.439 114 A N 0.175 123.100 122.820 0.176 0.000 2.208 114 A HA 0.029 4.337 4.320 -0.019 0.000 0.209 114 A C -0.054 177.566 177.584 0.060 0.000 1.161 114 A CA 0.606 52.720 52.037 0.129 0.000 0.782 114 A CB -0.357 18.745 19.000 0.169 0.000 0.816 114 A HN 0.494 nan 8.150 nan 0.000 0.477 115 Q N -1.605 118.222 119.800 0.045 0.000 2.463 115 Q HA -0.171 4.157 4.340 -0.019 0.000 0.299 115 Q C -1.216 174.786 176.000 0.003 0.000 1.353 115 Q CA 0.694 56.509 55.803 0.021 0.000 0.828 115 Q CB -1.716 27.034 28.738 0.020 0.000 1.157 115 Q HN 0.664 nan 8.270 nan 0.000 0.436 116 L N -1.143 120.073 121.223 -0.011 0.000 2.409 116 L HA 0.629 4.958 4.340 -0.019 0.000 0.262 116 L C -2.419 174.388 176.870 -0.105 0.000 0.992 116 L CA -2.428 52.378 54.840 -0.057 0.000 0.817 116 L CB 2.018 44.048 42.059 -0.049 0.000 1.350 116 L HN -0.180 nan 8.230 nan 0.000 0.411 117 P HA 0.055 nan 4.420 nan 0.000 0.271 117 P C 0.424 177.558 177.300 -0.276 0.000 1.218 117 P CA -0.409 62.557 63.100 -0.222 0.000 0.780 117 P CB 0.775 32.245 31.700 -0.382 0.000 0.901 118 L N 4.536 125.631 121.223 -0.213 0.000 2.081 118 L HA -0.225 4.103 4.340 -0.019 0.000 0.212 118 L C 2.038 178.951 176.870 0.071 0.000 1.080 118 L CA 1.985 56.751 54.840 -0.124 0.000 0.754 118 L CB -1.665 40.199 42.059 -0.324 0.000 0.893 118 L HN 0.469 nan 8.230 nan 0.000 0.433 119 Y N -1.750 118.771 120.300 0.368 0.000 2.315 119 Y HA -0.179 4.360 4.550 -0.019 0.000 0.288 119 Y C 2.147 178.133 175.900 0.143 0.000 1.154 119 Y CA 1.191 59.429 58.100 0.230 0.000 1.229 119 Y CB -1.302 37.259 38.460 0.169 0.000 0.980 119 Y HN 0.258 nan 8.280 nan 0.000 0.540 120 Q N 0.730 120.397 119.800 -0.222 0.000 2.230 120 Q HA 0.010 4.339 4.340 -0.019 0.000 0.202 120 Q C 2.134 178.158 176.000 0.041 0.000 0.963 120 Q CA 1.114 56.878 55.803 -0.065 0.000 0.866 120 Q CB -0.112 28.504 28.738 -0.203 0.000 0.931 120 Q HN 0.629 nan 8.270 nan 0.000 0.452 121 L N -0.173 121.079 121.223 0.049 0.000 2.509 121 L HA 0.047 4.375 4.340 -0.019 0.000 0.222 121 L C 1.515 178.466 176.870 0.135 0.000 1.123 121 L CA 0.230 55.134 54.840 0.107 0.000 0.856 121 L CB 0.123 42.265 42.059 0.138 0.000 0.985 121 L HN 0.098 nan 8.230 nan 0.000 0.456 122 L N -1.303 119.998 121.223 0.130 0.000 2.728 122 L HA 0.361 4.689 4.340 -0.019 0.000 0.238 122 L C 1.249 178.184 176.870 0.108 0.000 1.143 122 L CA 0.488 55.395 54.840 0.110 0.000 0.937 122 L CB 0.413 42.518 42.059 0.077 0.000 1.225 122 L HN 0.311 nan 8.230 nan 0.000 0.507 123 G N -1.236 107.642 108.800 0.130 0.000 3.211 123 G HA2 -0.117 3.831 3.960 -0.019 0.000 0.202 123 G HA3 -0.117 3.831 3.960 -0.019 0.000 0.202 123 G C 0.937 175.945 174.900 0.178 0.000 1.035 123 G CA -0.136 45.041 45.100 0.127 0.000 0.846 123 G HN 0.277 nan 8.290 nan 0.000 0.464 124 G N -0.316 108.625 108.800 0.234 0.000 2.203 124 G HA2 -0.357 3.592 3.960 -0.019 0.000 0.263 124 G HA3 -0.357 3.592 3.960 -0.019 0.000 0.263 124 G C 0.893 175.942 174.900 0.248 0.000 1.012 124 G CA 1.333 46.603 45.100 0.283 0.000 0.749 124 G HN 1.319 nan 8.290 nan 0.000 0.512 125 Y N 0.511 120.857 120.300 0.077 0.000 2.242 125 Y HA 0.228 4.768 4.550 -0.015 0.000 0.291 125 Y C 1.362 177.255 175.900 -0.013 0.000 1.137 125 Y CA 1.850 59.967 58.100 0.028 0.000 1.181 125 Y CB 0.405 38.873 38.460 0.014 0.000 0.989 125 Y HN 0.365 nan 8.280 nan 0.000 0.527 126 D N -2.329 118.065 120.400 -0.010 0.000 2.643 126 D HA 0.137 4.766 4.640 -0.019 0.000 0.283 126 D C -0.993 175.049 176.300 -0.430 0.000 1.242 126 D CA -0.293 53.592 54.000 -0.192 0.000 0.863 126 D CB 0.851 41.566 40.800 -0.142 0.000 1.382 126 D HN 0.143 nan 8.370 nan 0.000 0.444 127 N N -0.151 118.231 118.700 -0.530 0.000 2.291 127 N HA 0.124 4.853 4.740 -0.019 0.000 0.244 127 N C -0.572 174.640 175.510 -0.497 0.000 1.216 127 N CA -0.255 52.246 53.050 -0.916 0.000 0.879 127 N CB 0.440 38.473 38.487 -0.757 0.000 1.167 127 N HN 0.492 nan 8.380 nan 0.000 0.515 128 Q N -1.947 117.661 119.800 -0.321 0.000 2.575 128 Q HA 0.676 5.004 4.340 -0.019 0.000 0.290 128 Q C -1.974 173.944 176.000 -0.136 0.000 0.963 128 Q CA -1.151 54.532 55.803 -0.200 0.000 0.783 128 Q CB 1.929 30.579 28.738 -0.147 0.000 1.467 128 Q HN -0.088 nan 8.270 nan 0.000 0.402 129 V N 1.148 121.007 119.914 -0.090 0.000 3.012 129 V HA 0.618 4.727 4.120 -0.019 0.000 0.307 129 V C -1.744 174.337 176.094 -0.021 0.000 1.166 129 V CA -0.793 61.479 62.300 -0.047 0.000 0.974 129 V CB 2.213 34.013 31.823 -0.038 0.000 1.040 129 V HN 0.832 nan 8.190 nan 0.000 0.428 130 I N 4.729 125.297 120.570 -0.002 0.000 2.321 130 I HA 0.433 4.591 4.170 -0.019 0.000 0.291 130 I C 0.227 176.379 176.117 0.059 0.000 0.998 130 I CA -0.135 61.174 61.300 0.015 0.000 1.227 130 I CB 1.829 39.832 38.000 0.005 0.000 1.368 130 I HN 0.709 nan 8.210 nan 0.000 0.466 131 T N 3.831 118.454 114.554 0.115 0.000 2.945 131 T HA 0.347 4.686 4.350 -0.019 0.000 0.286 131 T C -0.353 174.527 174.700 0.301 0.000 1.025 131 T CA -0.710 61.495 62.100 0.174 0.000 1.039 131 T CB 1.144 70.124 68.868 0.187 0.000 1.068 131 T HN 0.691 nan 8.240 nan 0.000 0.497 132 D N 2.120 122.659 120.400 0.233 0.000 2.478 132 D HA 0.486 5.114 4.640 -0.019 0.000 0.274 132 D C -0.284 176.140 176.300 0.207 0.000 1.234 132 D CA -0.544 53.606 54.000 0.250 0.000 1.069 132 D CB 0.467 41.337 40.800 0.117 0.000 1.113 132 D HN 0.581 nan 8.370 nan 0.000 0.571 133 I N -1.785 118.769 120.570 -0.027 0.000 2.722 133 I HA 0.310 4.468 4.170 -0.019 0.000 0.295 133 I C -1.192 174.869 176.117 -0.093 0.000 1.161 133 I CA -0.508 60.677 61.300 -0.192 0.000 1.032 133 I CB 2.157 39.662 38.000 -0.825 0.000 1.244 133 I HN 0.333 nan 8.210 nan 0.000 0.421 134 T N 7.360 121.898 114.554 -0.027 0.000 2.845 134 T HA 0.505 4.844 4.350 -0.019 0.000 0.288 134 T C -0.344 174.485 174.700 0.216 0.000 0.980 134 T CA -0.348 61.797 62.100 0.074 0.000 1.071 134 T CB 0.871 69.784 68.868 0.074 0.000 0.941 134 T HN 0.309 nan 8.240 nan 0.000 0.487 135 L N 2.959 124.270 121.223 0.146 0.000 2.294 135 L HA 0.502 4.831 4.340 -0.019 0.000 0.283 135 L C 1.152 178.031 176.870 0.015 0.000 1.015 135 L CA -0.941 53.941 54.840 0.070 0.000 0.831 135 L CB 1.046 43.103 42.059 -0.003 0.000 1.217 135 L HN 0.748 nan 8.230 nan 0.000 0.420 136 G N 3.502 112.166 108.800 -0.228 0.000 2.594 136 G HA2 0.349 4.298 3.960 -0.019 0.000 0.243 136 G HA3 0.349 4.298 3.960 -0.019 0.000 0.243 136 G C 0.136 174.908 174.900 -0.213 0.000 1.229 136 G CA -0.636 44.268 45.100 -0.327 0.000 0.843 136 G HN 0.503 nan 8.290 nan 0.000 0.578 137 I N 1.218 121.703 120.570 -0.141 0.000 2.752 137 I HA 0.091 4.250 4.170 -0.019 0.000 0.289 137 I C 0.337 176.384 176.117 -0.117 0.000 1.197 137 I CA 0.801 62.040 61.300 -0.102 0.000 1.432 137 I CB 0.419 38.373 38.000 -0.076 0.000 1.359 137 I HN 0.417 nan 8.210 nan 0.000 0.571 138 D N 4.105 124.452 120.400 -0.089 0.000 2.792 138 D HA 0.136 4.765 4.640 -0.019 0.000 0.335 138 D C -1.036 175.230 176.300 -0.056 0.000 1.353 138 D CA -0.523 53.428 54.000 -0.081 0.000 0.839 138 D CB 1.356 42.094 40.800 -0.104 0.000 1.396 138 D HN 0.249 nan 8.370 nan 0.000 0.479 139 E N 0.837 121.008 120.200 -0.048 0.000 2.415 139 E HA 0.152 4.491 4.350 -0.019 0.000 0.262 139 E C -1.632 174.945 176.600 -0.037 0.000 1.038 139 E CA -1.114 55.264 56.400 -0.037 0.000 0.921 139 E CB 0.494 30.175 29.700 -0.031 0.000 0.950 139 E HN 0.171 nan 8.360 nan 0.000 0.438 140 P HA -0.260 nan 4.420 nan 0.000 0.216 140 P C 1.002 178.282 177.300 -0.033 0.000 1.167 140 P CA 2.204 65.284 63.100 -0.034 0.000 0.914 140 P CB 0.012 31.693 31.700 -0.032 0.000 0.793 141 N N -1.197 117.486 118.700 -0.027 0.000 2.223 141 N HA -0.119 4.610 4.740 -0.019 0.000 0.185 141 N C 1.394 176.887 175.510 -0.027 0.000 1.016 141 N CA 0.922 53.958 53.050 -0.024 0.000 0.863 141 N CB -1.026 37.450 38.487 -0.018 0.000 0.983 141 N HN -0.037 nan 8.380 nan 0.000 0.429 142 V N 1.374 121.268 119.914 -0.033 0.000 2.270 142 V HA -0.197 3.912 4.120 -0.019 0.000 0.245 142 V C 2.551 178.618 176.094 -0.046 0.000 1.043 142 V CA 1.707 63.984 62.300 -0.039 0.000 1.014 142 V CB -0.572 31.222 31.823 -0.048 0.000 0.645 142 V HN 0.364 nan 8.190 nan 0.000 0.447 143 M N -0.049 119.521 119.600 -0.051 0.000 2.149 143 M HA -0.162 4.306 4.480 -0.019 0.000 0.261 143 M C 2.373 178.649 176.300 -0.039 0.000 1.064 143 M CA 2.060 57.328 55.300 -0.053 0.000 1.102 143 M CB -0.611 31.958 32.600 -0.052 0.000 1.369 143 M HN 0.418 nan 8.290 nan 0.000 0.408 144 A N -0.154 122.645 122.820 -0.034 0.000 1.902 144 A HA -0.233 4.076 4.320 -0.019 0.000 0.217 144 A C 2.024 179.596 177.584 -0.021 0.000 1.181 144 A CA 1.902 53.922 52.037 -0.027 0.000 0.623 144 A CB -0.703 18.282 19.000 -0.025 0.000 0.818 144 A HN 0.440 nan 8.150 nan 0.000 0.443 145 Q N 0.047 119.834 119.800 -0.021 0.000 2.084 145 Q HA -0.142 4.187 4.340 -0.019 0.000 0.202 145 Q C 1.937 177.929 176.000 -0.014 0.000 0.978 145 Q CA 1.878 57.672 55.803 -0.015 0.000 0.844 145 Q CB -0.228 28.500 28.738 -0.015 0.000 0.898 145 Q HN 0.480 nan 8.270 nan 0.000 0.426 146 K N -0.014 120.373 120.400 -0.022 0.000 2.063 146 K HA -0.066 4.242 4.320 -0.019 0.000 0.208 146 K C 1.947 178.538 176.600 -0.015 0.000 1.048 146 K CA 1.217 57.491 56.287 -0.021 0.000 0.928 146 K CB -0.615 31.863 32.500 -0.037 0.000 0.713 146 K HN 0.315 nan 8.250 nan 0.000 0.442 147 A N 1.031 123.841 122.820 -0.017 0.000 1.883 147 A HA -0.138 4.170 4.320 -0.019 0.000 0.217 147 A C 2.490 180.078 177.584 0.006 0.000 1.186 147 A CA 1.792 53.823 52.037 -0.010 0.000 0.624 147 A CB -0.715 18.276 19.000 -0.015 0.000 0.822 147 A HN 0.075 nan 8.150 nan 0.000 0.444 148 V N 0.397 120.313 119.914 0.003 0.000 2.407 148 V HA -0.279 3.830 4.120 -0.019 0.000 0.248 148 V C 2.391 178.498 176.094 0.022 0.000 1.055 148 V CA 2.259 64.566 62.300 0.012 0.000 1.049 148 V CB -0.943 30.884 31.823 0.006 0.000 0.662 148 V HN 0.647 nan 8.190 nan 0.000 0.455 149 E N -0.047 120.164 120.200 0.017 0.000 2.077 149 E HA -0.198 4.140 4.350 -0.019 0.000 0.193 149 E C 2.279 178.907 176.600 0.047 0.000 0.989 149 E CA 0.966 57.380 56.400 0.024 0.000 0.800 149 E CB -0.178 29.530 29.700 0.013 0.000 0.746 149 E HN 0.456 nan 8.360 nan 0.000 0.452 150 K N 0.757 121.182 120.400 0.042 0.000 2.057 150 K HA -0.064 4.245 4.320 -0.019 0.000 0.206 150 K C 2.265 178.989 176.600 0.206 0.000 1.050 150 K CA 0.613 56.949 56.287 0.083 0.000 0.935 150 K CB -0.699 31.762 32.500 -0.065 0.000 0.715 150 K HN 0.051 nan 8.250 nan 0.000 0.439 151 V N 1.794 121.785 119.914 0.128 0.000 2.407 151 V HA -0.213 3.895 4.120 -0.019 0.000 0.248 151 V C 2.484 178.636 176.094 0.096 0.000 1.055 151 V CA 1.616 63.991 62.300 0.125 0.000 1.049 151 V CB -0.411 31.455 31.823 0.071 0.000 0.662 151 V HN 0.350 nan 8.190 nan 0.000 0.455 152 K N -0.224 120.220 120.400 0.074 0.000 2.211 152 K HA -0.065 4.244 4.320 -0.019 0.000 0.203 152 K C 1.835 178.463 176.600 0.045 0.000 1.050 152 K CA 1.064 57.379 56.287 0.046 0.000 0.945 152 K CB -0.104 32.417 32.500 0.034 0.000 0.732 152 K HN 0.421 nan 8.250 nan 0.000 0.451 153 L N -0.725 120.554 121.223 0.094 0.000 2.610 153 L HA 0.066 4.395 4.340 -0.019 0.000 0.232 153 L C 1.164 178.012 176.870 -0.037 0.000 1.149 153 L CA 0.651 55.534 54.840 0.071 0.000 0.872 153 L CB 0.179 42.352 42.059 0.191 0.000 0.992 153 L HN 0.540 nan 8.230 nan 0.000 0.447 154 G N -0.932 107.857 108.800 -0.018 0.000 2.184 154 G HA2 -0.249 3.700 3.960 -0.019 0.000 0.206 154 G HA3 -0.249 3.700 3.960 -0.019 0.000 0.206 154 G C 0.070 174.862 174.900 -0.179 0.000 0.995 154 G CA -0.711 44.312 45.100 -0.129 0.000 0.651 154 G HN 0.119 nan 8.290 nan 0.000 0.511 155 F N 2.277 122.223 119.950 -0.006 0.000 2.467 155 F HA 0.421 4.943 4.527 -0.008 0.000 0.362 155 F C 1.399 177.209 175.800 0.016 0.000 1.090 155 F CA 0.242 58.250 58.000 0.013 0.000 1.202 155 F CB 1.148 40.164 39.000 0.026 0.000 1.113 155 F HN 0.175 nan 8.300 nan 0.000 0.541 156 D N -0.586 119.909 120.400 0.159 0.000 2.398 156 D HA 0.062 4.690 4.640 -0.019 0.000 0.210 156 D C -0.108 176.264 176.300 0.119 0.000 1.094 156 D CA 0.110 54.174 54.000 0.107 0.000 0.839 156 D CB 0.033 40.868 40.800 0.057 0.000 0.963 156 D HN 0.301 nan 8.370 nan 0.000 0.506 157 T N 0.742 115.398 114.554 0.170 0.000 2.937 157 T HA 0.494 4.833 4.350 -0.019 0.000 0.297 157 T C -0.573 174.206 174.700 0.132 0.000 0.991 157 T CA -0.635 61.545 62.100 0.133 0.000 0.990 157 T CB 1.627 70.569 68.868 0.123 0.000 0.991 157 T HN 0.013 nan 8.240 nan 0.000 0.440 158 L N 2.732 124.001 121.223 0.077 0.000 2.341 158 L HA 0.605 4.933 4.340 -0.019 0.000 0.278 158 L C 0.073 176.962 176.870 0.031 0.000 1.005 158 L CA -1.022 53.840 54.840 0.037 0.000 0.818 158 L CB 2.057 44.128 42.059 0.019 0.000 1.259 158 L HN 0.428 nan 8.230 nan 0.000 0.418 159 K N 4.276 124.689 120.400 0.021 0.000 2.281 159 K HA 0.508 4.816 4.320 -0.019 0.000 0.272 159 K C -0.866 175.748 176.600 0.022 0.000 1.048 159 K CA -0.396 55.904 56.287 0.023 0.000 0.898 159 K CB 0.696 33.207 32.500 0.018 0.000 1.128 159 K HN 0.531 nan 8.250 nan 0.000 0.460 160 I N 5.260 125.841 120.570 0.018 0.000 2.312 160 I HA 0.162 4.320 4.170 -0.019 0.000 0.291 160 I C 0.205 176.323 176.117 0.001 0.000 1.031 160 I CA -0.751 60.556 61.300 0.011 0.000 1.293 160 I CB 0.984 38.991 38.000 0.012 0.000 1.403 160 I HN 0.344 nan 8.210 nan 0.000 0.484 161 K N 6.633 127.033 120.400 -0.001 0.000 2.276 161 K HA 0.526 4.834 4.320 -0.019 0.000 0.283 161 K C -0.272 176.305 176.600 -0.038 0.000 1.044 161 K CA -0.231 56.041 56.287 -0.025 0.000 0.944 161 K CB 1.897 34.395 32.500 -0.004 0.000 1.012 161 K HN 0.541 nan 8.250 nan 0.000 0.472 162 V N -2.212 117.658 119.914 -0.074 0.000 3.165 162 V HA 0.922 5.031 4.120 -0.019 0.000 0.309 162 V C 0.451 176.471 176.094 -0.124 0.000 1.267 162 V CA -0.281 61.998 62.300 -0.037 0.000 1.067 162 V CB 1.744 33.616 31.823 0.083 0.000 1.082 162 V HN 0.796 nan 8.190 nan 0.000 0.451 163 G N -0.322 108.465 108.800 -0.022 0.000 2.407 163 G HA2 -0.049 3.899 3.960 -0.019 0.000 0.210 163 G HA3 -0.049 3.899 3.960 -0.019 0.000 0.210 163 G C 0.461 175.378 174.900 0.028 0.000 1.015 163 G CA 0.848 45.895 45.100 -0.087 0.000 0.807 163 G HN 1.797 nan 8.290 nan 0.000 0.539 164 T N -2.042 112.561 114.554 0.081 0.000 3.037 164 T HA 0.552 4.890 4.350 -0.019 0.000 0.252 164 T C 1.146 175.903 174.700 0.094 0.000 1.073 164 T CA 0.925 63.059 62.100 0.058 0.000 1.091 164 T CB 1.268 70.152 68.868 0.027 0.000 0.935 164 T HN 1.871 nan 8.240 nan 0.000 0.488 165 G N 1.146 110.041 108.800 0.159 0.000 2.270 165 G HA2 0.347 4.295 3.960 -0.019 0.000 0.295 165 G HA3 0.347 4.295 3.960 -0.019 0.000 0.295 165 G C 0.369 175.331 174.900 0.103 0.000 1.732 165 G CA -0.386 44.787 45.100 0.122 0.000 0.909 165 G HN 0.421 nan 8.290 nan 0.000 0.730 166 I N -0.284 120.285 120.570 -0.002 0.000 2.236 166 I HA -0.245 3.913 4.170 -0.019 0.000 0.249 166 I C 1.974 178.034 176.117 -0.095 0.000 1.102 166 I CA 2.086 63.285 61.300 -0.168 0.000 1.365 166 I CB -0.374 37.411 38.000 -0.358 0.000 1.051 166 I HN 0.647 nan 8.210 nan 0.000 0.420 167 E N 2.092 122.257 120.200 -0.058 0.000 2.023 167 E HA -0.199 4.139 4.350 -0.019 0.000 0.196 167 E C 2.470 179.053 176.600 -0.029 0.000 1.003 167 E CA 1.544 57.917 56.400 -0.046 0.000 0.809 167 E CB -0.366 29.316 29.700 -0.030 0.000 0.755 167 E HN 0.681 nan 8.360 nan 0.000 0.449 168 A N 1.664 124.482 122.820 -0.004 0.000 1.930 168 A HA -0.196 4.112 4.320 -0.019 0.000 0.217 168 A C 1.704 179.298 177.584 0.016 0.000 1.175 168 A CA 1.617 53.656 52.037 0.004 0.000 0.627 168 A CB -0.307 18.701 19.000 0.014 0.000 0.815 168 A HN 0.105 nan 8.150 nan 0.000 0.443 169 D N 0.116 120.551 120.400 0.058 0.000 2.144 169 D HA -0.089 4.539 4.640 -0.019 0.000 0.200 169 D C 1.871 178.194 176.300 0.039 0.000 0.978 169 D CA 1.051 55.117 54.000 0.110 0.000 0.833 169 D CB -0.304 40.684 40.800 0.314 0.000 0.961 169 D HN 0.520 nan 8.370 nan 0.000 0.470 170 I N 1.376 121.929 120.570 -0.028 0.000 2.226 170 I HA -0.237 3.922 4.170 -0.019 0.000 0.245 170 I C 2.523 178.562 176.117 -0.129 0.000 1.100 170 I CA 0.914 62.154 61.300 -0.101 0.000 1.374 170 I CB -0.205 37.720 38.000 -0.124 0.000 1.057 170 I HN -0.088 nan 8.210 nan 0.000 0.413 171 A N 0.877 123.646 122.820 -0.086 0.000 1.940 171 A HA -0.216 4.093 4.320 -0.019 0.000 0.219 171 A C 2.377 179.912 177.584 -0.081 0.000 1.176 171 A CA 1.516 53.503 52.037 -0.083 0.000 0.631 171 A CB -0.549 18.422 19.000 -0.049 0.000 0.814 171 A HN 0.331 nan 8.150 nan 0.000 0.446 172 R N -0.771 119.695 120.500 -0.057 0.000 2.073 172 R HA -0.079 4.250 4.340 -0.019 0.000 0.234 172 R C 2.049 178.308 176.300 -0.069 0.000 1.134 172 R CA 1.514 57.585 56.100 -0.047 0.000 0.952 172 R CB -0.592 29.696 30.300 -0.020 0.000 0.850 172 R HN 0.392 nan 8.270 nan 0.000 0.433 173 V N 1.616 121.478 119.914 -0.087 0.000 2.343 173 V HA -0.252 3.856 4.120 -0.019 0.000 0.247 173 V C 2.113 178.088 176.094 -0.199 0.000 1.051 173 V CA 1.744 63.974 62.300 -0.116 0.000 1.036 173 V CB -0.421 31.335 31.823 -0.112 0.000 0.654 173 V HN 0.309 nan 8.190 nan 0.000 0.451 174 K N 0.357 120.566 120.400 -0.317 0.000 2.057 174 K HA -0.115 4.194 4.320 -0.019 0.000 0.207 174 K C 2.331 178.864 176.600 -0.111 0.000 1.049 174 K CA 1.468 57.538 56.287 -0.362 0.000 0.931 174 K CB -0.419 31.847 32.500 -0.390 0.000 0.714 174 K HN 0.474 nan 8.250 nan 0.000 0.440 175 A N 1.498 124.265 122.820 -0.088 0.000 1.902 175 A HA -0.137 4.171 4.320 -0.019 0.000 0.217 175 A C 2.130 179.688 177.584 -0.042 0.000 1.181 175 A CA 1.247 53.256 52.037 -0.045 0.000 0.623 175 A CB -0.542 18.433 19.000 -0.042 0.000 0.818 175 A HN 0.161 nan 8.150 nan 0.000 0.443 176 I N -1.062 119.475 120.570 -0.055 0.000 2.179 176 I HA -0.238 3.921 4.170 -0.019 0.000 0.242 176 I C 2.682 178.760 176.117 -0.065 0.000 1.088 176 I CA 1.658 62.928 61.300 -0.050 0.000 1.357 176 I CB -0.225 37.748 38.000 -0.045 0.000 1.051 176 I HN 0.285 nan 8.210 nan 0.000 0.409 177 R N 1.555 122.007 120.500 -0.079 0.000 2.073 177 R HA -0.186 4.143 4.340 -0.019 0.000 0.234 177 R C 1.983 178.189 176.300 -0.156 0.000 1.134 177 R CA 1.769 57.780 56.100 -0.147 0.000 0.952 177 R CB -0.517 29.738 30.300 -0.074 0.000 0.850 177 R HN 0.383 nan 8.270 nan 0.000 0.433 178 E N -0.511 119.661 120.200 -0.047 0.000 2.110 178 E HA -0.146 4.193 4.350 -0.019 0.000 0.193 178 E C 1.863 178.450 176.600 -0.021 0.000 0.988 178 E CA 1.210 57.605 56.400 -0.010 0.000 0.804 178 E CB -0.164 29.559 29.700 0.038 0.000 0.745 178 E HN 0.495 nan 8.360 nan 0.000 0.458 179 A N 1.038 123.841 122.820 -0.028 0.000 1.897 179 A HA -0.107 4.202 4.320 -0.019 0.000 0.215 179 A C 2.407 179.978 177.584 -0.022 0.000 1.181 179 A CA 1.522 53.547 52.037 -0.019 0.000 0.620 179 A CB -0.340 18.649 19.000 -0.018 0.000 0.821 179 A HN 0.234 nan 8.150 nan 0.000 0.443 180 V N -4.125 115.763 119.914 -0.043 0.000 3.644 180 V HA 0.552 4.660 4.120 -0.019 0.000 0.267 180 V C 1.105 177.172 176.094 -0.045 0.000 1.277 180 V CA 0.469 62.749 62.300 -0.034 0.000 1.096 180 V CB -1.102 30.705 31.823 -0.027 0.000 0.828 180 V HN 1.714 nan 8.190 nan 0.000 0.446 181 G N 0.388 109.128 108.800 -0.101 0.000 2.728 181 G HA2 -0.209 3.739 3.960 -0.019 0.000 0.294 181 G HA3 -0.209 3.739 3.960 -0.019 0.000 0.294 181 G C -0.434 174.341 174.900 -0.207 0.000 1.342 181 G CA 0.010 45.056 45.100 -0.090 0.000 0.866 181 G HN 0.296 nan 8.290 nan 0.000 0.534 182 F N 0.383 120.353 119.950 0.034 0.000 2.765 182 F HA 0.238 4.754 4.527 -0.020 0.000 0.302 182 F C 2.008 177.826 175.800 0.031 0.000 1.111 182 F CA 0.562 58.581 58.000 0.032 0.000 1.359 182 F CB 0.542 39.552 39.000 0.017 0.000 1.097 182 F HN 0.366 nan 8.300 nan 0.000 0.577 183 D N 0.247 120.735 120.400 0.147 0.000 2.349 183 D HA 0.053 4.682 4.640 -0.019 0.000 0.215 183 D C 0.707 177.053 176.300 0.076 0.000 1.016 183 D CA 0.704 54.766 54.000 0.104 0.000 0.870 183 D CB 0.721 41.567 40.800 0.077 0.000 0.917 183 D HN 0.085 nan 8.370 nan 0.000 0.524 184 I N 1.472 122.077 120.570 0.058 0.000 2.359 184 I HA 0.161 4.319 4.170 -0.019 0.000 0.294 184 I C 0.644 176.792 176.117 0.053 0.000 0.987 184 I CA -0.713 60.616 61.300 0.048 0.000 1.225 184 I CB 1.469 39.486 38.000 0.028 0.000 1.366 184 I HN -0.419 nan 8.210 nan 0.000 0.466 185 K N 6.452 126.891 120.400 0.065 0.000 2.249 185 K HA 0.566 4.875 4.320 -0.019 0.000 0.280 185 K C -0.902 175.733 176.600 0.058 0.000 1.033 185 K CA -0.429 55.899 56.287 0.068 0.000 0.946 185 K CB 1.196 33.738 32.500 0.070 0.000 1.005 185 K HN 0.422 nan 8.250 nan 0.000 0.469 186 L N 4.587 125.844 121.223 0.057 0.000 2.349 186 L HA 0.460 4.789 4.340 -0.019 0.000 0.278 186 L C -0.166 176.738 176.870 0.057 0.000 0.996 186 L CA -0.903 53.966 54.840 0.047 0.000 0.825 186 L CB 1.467 43.547 42.059 0.033 0.000 1.243 186 L HN 0.601 nan 8.230 nan 0.000 0.412 187 R N 3.801 124.331 120.500 0.050 0.000 2.589 187 R HA 0.843 5.172 4.340 -0.019 0.000 0.293 187 R C -1.353 174.972 176.300 0.042 0.000 0.963 187 R CA -0.865 55.265 56.100 0.049 0.000 0.905 187 R CB 1.727 32.052 30.300 0.043 0.000 1.144 187 R HN 0.456 nan 8.270 nan 0.000 0.459 188 L N 1.210 122.462 121.223 0.048 0.000 2.334 188 L HA 0.504 4.832 4.340 -0.019 0.000 0.272 188 L C -0.607 176.257 176.870 -0.010 0.000 1.020 188 L CA -1.025 53.837 54.840 0.037 0.000 0.812 188 L CB 1.741 43.857 42.059 0.095 0.000 1.264 188 L HN 0.689 nan 8.230 nan 0.000 0.439 189 D N 0.588 120.950 120.400 -0.063 0.000 2.602 189 D HA 0.415 5.043 4.640 -0.019 0.000 0.245 189 D C -0.041 176.116 176.300 -0.238 0.000 1.325 189 D CA -0.365 53.565 54.000 -0.118 0.000 0.952 189 D CB 2.237 42.997 40.800 -0.066 0.000 1.317 189 D HN 0.574 nan 8.370 nan 0.000 0.577 190 A N 3.461 126.028 122.820 -0.421 0.000 2.238 190 A HA 0.140 4.449 4.320 -0.019 0.000 0.210 190 A C 0.803 178.115 177.584 -0.454 0.000 1.179 190 A CA 0.015 51.633 52.037 -0.699 0.000 0.827 190 A CB -0.620 17.476 19.000 -1.506 0.000 0.856 190 A HN 0.771 nan 8.150 nan 0.000 0.488 191 N N 0.214 118.751 118.700 -0.273 0.000 2.699 191 N HA -0.266 4.462 4.740 -0.019 0.000 0.256 191 N C -0.034 175.373 175.510 -0.172 0.000 0.993 191 N CA 0.810 53.756 53.050 -0.174 0.000 0.759 191 N CB -1.218 37.177 38.487 -0.152 0.000 0.906 191 N HN 0.684 nan 8.380 nan 0.000 0.541 192 Q N -4.376 115.322 119.800 -0.169 0.000 2.416 192 Q HA -0.344 3.985 4.340 -0.019 0.000 0.235 192 Q C 1.216 177.143 176.000 -0.121 0.000 0.773 192 Q CA 1.008 56.746 55.803 -0.109 0.000 1.286 192 Q CB -1.638 27.070 28.738 -0.050 0.000 1.556 192 Q HN 0.702 nan 8.270 nan 0.000 0.650 193 A N -0.390 122.284 122.820 -0.244 0.000 2.014 193 A HA -0.053 4.256 4.320 -0.019 0.000 0.218 193 A C 0.422 178.018 177.584 0.021 0.000 1.163 193 A CA 0.709 52.637 52.037 -0.181 0.000 0.652 193 A CB 0.014 18.840 19.000 -0.290 0.000 0.808 193 A HN 0.403 nan 8.150 nan 0.000 0.449 194 W N 0.556 121.860 121.300 0.006 0.000 2.448 194 W HA 0.482 5.131 4.660 -0.019 0.000 0.339 194 W C 0.508 177.038 176.519 0.019 0.000 1.124 194 W CA -0.678 56.674 57.345 0.012 0.000 1.262 194 W CB -0.001 29.469 29.460 0.017 0.000 1.251 194 W HN 0.173 nan 8.180 nan 0.000 0.597 195 T N -1.074 113.635 114.554 0.257 0.000 2.868 195 T HA 0.182 4.521 4.350 -0.019 0.000 0.292 195 T C -1.740 173.064 174.700 0.174 0.000 1.028 195 T CA -1.253 60.936 62.100 0.149 0.000 1.059 195 T CB 1.526 70.445 68.868 0.084 0.000 0.991 195 T HN 0.027 nan 8.240 nan 0.000 0.531 196 P HA -0.109 nan 4.420 nan 0.000 0.216 196 P C 1.643 179.095 177.300 0.255 0.000 1.153 196 P CA 1.080 64.316 63.100 0.227 0.000 0.858 196 P CB 0.090 31.899 31.700 0.181 0.000 0.789 197 K N -0.408 120.088 120.400 0.159 0.000 2.026 197 K HA -0.134 4.174 4.320 -0.019 0.000 0.208 197 K C 1.680 178.311 176.600 0.052 0.000 1.048 197 K CA 1.457 57.827 56.287 0.139 0.000 0.929 197 K CB -1.259 31.276 32.500 0.058 0.000 0.713 197 K HN 0.172 nan 8.250 nan 0.000 0.439 198 D N 0.718 121.121 120.400 0.005 0.000 2.144 198 D HA -0.078 4.551 4.640 -0.019 0.000 0.200 198 D C 1.797 177.935 176.300 -0.271 0.000 0.978 198 D CA 1.192 55.114 54.000 -0.131 0.000 0.833 198 D CB -0.104 40.618 40.800 -0.129 0.000 0.961 198 D HN 0.164 nan 8.370 nan 0.000 0.470 199 A N 0.520 123.302 122.820 -0.065 0.000 1.865 199 A HA -0.163 4.145 4.320 -0.019 0.000 0.217 199 A C 2.520 180.056 177.584 -0.080 0.000 1.191 199 A CA 1.480 53.519 52.037 0.004 0.000 0.623 199 A CB -0.865 18.343 19.000 0.347 0.000 0.826 199 A HN 0.145 nan 8.150 nan 0.000 0.444 200 V N 0.346 120.258 119.914 -0.003 0.000 2.332 200 V HA -0.290 3.818 4.120 -0.019 0.000 0.248 200 V C 2.550 178.600 176.094 -0.073 0.000 1.055 200 V CA 2.449 64.731 62.300 -0.030 0.000 1.038 200 V CB -0.715 31.099 31.823 -0.015 0.000 0.651 200 V HN 0.688 nan 8.190 nan 0.000 0.450 201 K N 0.266 120.608 120.400 -0.097 0.000 2.032 201 K HA -0.198 4.110 4.320 -0.019 0.000 0.209 201 K C 2.209 178.707 176.600 -0.169 0.000 1.048 201 K CA 1.702 57.920 56.287 -0.115 0.000 0.927 201 K CB -0.356 32.072 32.500 -0.121 0.000 0.712 201 K HN 0.424 nan 8.250 nan 0.000 0.441 202 A N 1.150 123.783 122.820 -0.312 0.000 1.898 202 A HA -0.107 4.201 4.320 -0.019 0.000 0.216 202 A C 2.077 179.534 177.584 -0.211 0.000 1.181 202 A CA 1.366 53.174 52.037 -0.382 0.000 0.620 202 A CB -0.513 17.968 19.000 -0.866 0.000 0.819 202 A HN 0.357 nan 8.150 nan 0.000 0.442 203 I N -0.562 119.919 120.570 -0.149 0.000 2.315 203 I HA -0.291 3.867 4.170 -0.019 0.000 0.248 203 I C 2.695 178.813 176.117 0.001 0.000 1.117 203 I CA 1.363 62.650 61.300 -0.020 0.000 1.404 203 I CB -0.387 37.627 38.000 0.025 0.000 1.071 203 I HN 0.447 nan 8.210 nan 0.000 0.419 204 Q N 0.550 120.336 119.800 -0.023 0.000 2.172 204 Q HA -0.100 4.229 4.340 -0.019 0.000 0.200 204 Q C 2.406 178.420 176.000 0.023 0.000 0.964 204 Q CA 1.417 57.220 55.803 -0.000 0.000 0.855 204 Q CB -0.199 28.529 28.738 -0.016 0.000 0.918 204 Q HN 0.549 nan 8.270 nan 0.000 0.444 205 A N 0.289 123.109 122.820 0.001 0.000 2.067 205 A HA -0.084 4.225 4.320 -0.019 0.000 0.219 205 A C 1.519 179.175 177.584 0.120 0.000 1.158 205 A CA 0.935 52.990 52.037 0.031 0.000 0.661 205 A CB 0.031 19.013 19.000 -0.031 0.000 0.801 205 A HN 0.210 nan 8.150 nan 0.000 0.452 206 L N -0.932 120.360 121.223 0.115 0.000 2.700 206 L HA 0.317 4.645 4.340 -0.019 0.000 0.234 206 L C 2.336 179.395 176.870 0.316 0.000 1.156 206 L CA 0.687 55.676 54.840 0.248 0.000 0.946 206 L CB -0.572 41.546 42.059 0.098 0.000 1.216 206 L HN 0.314 nan 8.230 nan 0.000 0.493 207 A N -0.201 122.733 122.820 0.190 0.000 1.903 207 A HA -0.225 4.084 4.320 -0.019 0.000 0.219 207 A C 1.730 179.372 177.584 0.096 0.000 1.191 207 A CA 2.124 54.232 52.037 0.117 0.000 0.638 207 A CB -0.377 18.660 19.000 0.062 0.000 0.823 207 A HN 0.399 nan 8.150 nan 0.000 0.451 208 D N -1.977 118.447 120.400 0.039 0.000 2.336 208 D HA 0.051 4.679 4.640 -0.019 0.000 0.229 208 D C 0.201 176.389 176.300 -0.187 0.000 1.061 208 D CA 0.464 54.386 54.000 -0.129 0.000 0.875 208 D CB -0.160 40.493 40.800 -0.245 0.000 0.904 208 D HN 0.666 nan 8.370 nan 0.000 0.525 209 Y N 0.422 120.841 120.300 0.200 0.000 2.485 209 Y HA 0.103 4.641 4.550 -0.020 0.000 0.260 209 Y C 0.718 176.787 175.900 0.282 0.000 1.173 209 Y CA -0.315 57.941 58.100 0.261 0.000 1.252 209 Y CB 0.096 38.618 38.460 0.103 0.000 1.123 209 Y HN -0.108 nan 8.280 nan 0.000 0.524 210 Q N 1.485 121.483 119.800 0.330 0.000 2.453 210 Q HA -0.189 4.139 4.340 -0.019 0.000 0.350 210 Q C -1.115 175.002 176.000 0.195 0.000 1.447 210 Q CA -0.226 55.730 55.803 0.254 0.000 0.968 210 Q CB -0.920 28.037 28.738 0.366 0.000 1.175 210 Q HN 0.255 nan 8.270 nan 0.000 0.354 211 I N 2.111 122.779 120.570 0.163 0.000 2.416 211 I HA -0.017 4.142 4.170 -0.019 0.000 0.288 211 I C 1.641 177.818 176.117 0.100 0.000 1.051 211 I CA 0.606 61.983 61.300 0.127 0.000 1.375 211 I CB 1.085 39.160 38.000 0.125 0.000 1.407 211 I HN 0.591 nan 8.210 nan 0.000 0.516 212 E N 6.472 126.724 120.200 0.087 0.000 2.047 212 E HA -0.118 4.221 4.350 -0.019 0.000 0.191 212 E C -0.298 176.340 176.600 0.064 0.000 0.987 212 E CA 1.174 57.617 56.400 0.072 0.000 0.799 212 E CB 0.413 30.152 29.700 0.065 0.000 0.752 212 E HN 0.586 nan 8.360 nan 0.000 0.449 213 L N -3.632 117.630 121.223 0.065 0.000 2.940 213 L HA 0.505 4.834 4.340 -0.019 0.000 0.270 213 L C -1.427 175.485 176.870 0.068 0.000 1.030 213 L CA -1.139 53.738 54.840 0.061 0.000 0.928 213 L CB 1.765 43.852 42.059 0.047 0.000 1.506 213 L HN -0.299 nan 8.230 nan 0.000 0.405 214 V N 0.196 120.152 119.914 0.071 0.000 2.531 214 V HA 0.543 4.651 4.120 -0.019 0.000 0.301 214 V C -0.420 175.700 176.094 0.042 0.000 1.034 214 V CA -0.351 61.995 62.300 0.077 0.000 0.865 214 V CB 1.525 33.434 31.823 0.145 0.000 0.995 214 V HN 0.820 nan 8.190 nan 0.000 0.424 215 E N 2.236 122.438 120.200 0.004 0.000 2.249 215 E HA 0.335 4.673 4.350 -0.019 0.000 0.280 215 E C -0.174 176.397 176.600 -0.047 0.000 1.016 215 E CA -0.667 55.725 56.400 -0.014 0.000 0.830 215 E CB 0.956 30.643 29.700 -0.022 0.000 1.081 215 E HN 0.647 nan 8.360 nan 0.000 0.395 216 Q N 3.079 122.868 119.800 -0.018 0.000 2.377 216 Q HA -0.183 4.145 4.340 -0.019 0.000 0.368 216 Q C -1.894 174.060 176.000 -0.078 0.000 1.284 216 Q CA 0.303 56.092 55.803 -0.023 0.000 1.172 216 Q CB -0.127 28.601 28.738 -0.017 0.000 1.331 216 Q HN 0.376 nan 8.270 nan 0.000 0.311 217 P HA -0.092 nan 4.420 nan 0.000 0.221 217 P C 0.430 177.739 177.300 0.015 0.000 1.150 217 P CA 1.444 64.521 63.100 -0.038 0.000 0.800 217 P CB 0.103 31.945 31.700 0.236 0.000 0.787 218 V N -4.331 115.613 119.914 0.051 0.000 3.166 218 V HA 0.540 4.649 4.120 -0.019 0.000 0.317 218 V C 0.055 176.164 176.094 0.024 0.000 1.136 218 V CA -1.632 60.706 62.300 0.063 0.000 1.035 218 V CB 1.275 33.157 31.823 0.100 0.000 1.110 218 V HN -0.326 nan 8.190 nan 0.000 0.450 219 K N 1.631 122.046 120.400 0.026 0.000 2.524 219 K HA 0.028 4.337 4.320 -0.019 0.000 0.279 219 K C 1.593 178.201 176.600 0.014 0.000 0.993 219 K CA 0.792 57.086 56.287 0.012 0.000 1.030 219 K CB 0.432 32.938 32.500 0.011 0.000 0.891 219 K HN 0.920 nan 8.250 nan 0.000 0.488 220 R N 2.405 122.911 120.500 0.011 0.000 2.127 220 R HA -0.120 4.208 4.340 -0.019 0.000 0.238 220 R C 1.058 177.350 176.300 -0.014 0.000 1.134 220 R CA 1.028 57.135 56.100 0.011 0.000 0.975 220 R CB -0.040 30.271 30.300 0.019 0.000 0.865 220 R HN 0.304 nan 8.270 nan 0.000 0.447 221 R N 0.832 121.317 120.500 -0.025 0.000 2.299 221 R HA 0.019 4.347 4.340 -0.019 0.000 0.197 221 R C -0.033 176.257 176.300 -0.017 0.000 0.971 221 R CA 0.433 56.512 56.100 -0.036 0.000 1.030 221 R CB -0.308 29.965 30.300 -0.045 0.000 0.932 221 R HN 0.262 nan 8.270 nan 0.000 0.477 222 D N 1.144 121.544 120.400 -0.000 0.000 2.631 222 D HA 0.088 4.716 4.640 -0.019 0.000 0.227 222 D C 1.144 177.458 176.300 0.024 0.000 1.146 222 D CA -0.069 53.937 54.000 0.011 0.000 1.009 222 D CB -0.004 40.808 40.800 0.020 0.000 1.057 222 D HN 0.005 nan 8.370 nan 0.000 0.509 223 L N 0.967 122.200 121.223 0.017 0.000 2.201 223 L HA -0.066 4.263 4.340 -0.019 0.000 0.212 223 L C 1.977 178.871 176.870 0.041 0.000 1.105 223 L CA 0.814 55.669 54.840 0.026 0.000 0.775 223 L CB -0.090 41.978 42.059 0.015 0.000 0.913 223 L HN 0.310 nan 8.230 nan 0.000 0.440 224 E N 0.309 120.530 120.200 0.035 0.000 2.046 224 E HA -0.128 4.211 4.350 -0.019 0.000 0.190 224 E C 2.284 178.933 176.600 0.081 0.000 0.982 224 E CA 1.024 57.452 56.400 0.047 0.000 0.800 224 E CB -0.266 29.447 29.700 0.021 0.000 0.756 224 E HN 0.515 nan 8.360 nan 0.000 0.449 225 G N 1.498 110.338 108.800 0.067 0.000 2.422 225 G HA2 -0.238 3.711 3.960 -0.019 0.000 0.218 225 G HA3 -0.238 3.711 3.960 -0.019 0.000 0.218 225 G C 1.563 176.562 174.900 0.164 0.000 1.146 225 G CA 0.414 45.578 45.100 0.107 0.000 0.769 225 G HN 0.107 nan 8.290 nan 0.000 0.547 226 L N 0.709 121.999 121.223 0.112 0.000 2.046 226 L HA 0.099 4.428 4.340 -0.019 0.000 0.208 226 L C 2.603 179.535 176.870 0.103 0.000 1.077 226 L CA 2.245 57.146 54.840 0.102 0.000 0.747 226 L CB -0.503 41.597 42.059 0.069 0.000 0.896 226 L HN 0.215 nan 8.230 nan 0.000 0.432 227 K N -1.936 118.523 120.400 0.100 0.000 2.148 227 K HA -0.255 4.053 4.320 -0.019 0.000 0.204 227 K C 2.250 178.916 176.600 0.109 0.000 1.050 227 K CA 1.470 57.808 56.287 0.086 0.000 0.942 227 K CB -0.367 32.178 32.500 0.075 0.000 0.724 227 K HN 0.403 nan 8.250 nan 0.000 0.446 228 Y N 1.199 121.515 120.300 0.028 0.000 2.128 228 Y HA -0.270 4.269 4.550 -0.019 0.000 0.284 228 Y C 1.841 177.761 175.900 0.033 0.000 1.154 228 Y CA 1.608 59.724 58.100 0.027 0.000 1.149 228 Y CB -0.445 38.031 38.460 0.026 0.000 0.976 228 Y HN -0.176 nan 8.280 nan 0.000 0.505 229 V N -0.479 119.453 119.914 0.030 0.000 2.295 229 V HA -0.342 3.767 4.120 -0.019 0.000 0.246 229 V C 2.299 178.353 176.094 -0.067 0.000 1.049 229 V CA 2.465 64.737 62.300 -0.046 0.000 1.024 229 V CB -1.281 30.596 31.823 0.091 0.000 0.648 229 V HN 0.477 nan 8.190 nan 0.000 0.447 230 T N 0.688 115.235 114.554 -0.012 0.000 2.720 230 T HA -0.179 4.159 4.350 -0.019 0.000 0.268 230 T C 1.933 176.607 174.700 -0.042 0.000 1.037 230 T CA 1.981 64.076 62.100 -0.009 0.000 1.144 230 T CB -0.351 68.526 68.868 0.015 0.000 0.864 230 T HN 0.725 nan 8.240 nan 0.000 0.444 231 S N 0.431 116.089 115.700 -0.070 0.000 2.562 231 S HA 0.076 4.535 4.470 -0.019 0.000 0.221 231 S C 1.671 176.184 174.600 -0.145 0.000 0.975 231 S CA 0.106 58.257 58.200 -0.081 0.000 0.918 231 S CB -0.034 63.136 63.200 -0.049 0.000 0.772 231 S HN 0.272 nan 8.310 nan 0.000 0.531 232 Q N 0.921 120.584 119.800 -0.228 0.000 2.281 232 Q HA 0.330 4.659 4.340 -0.019 0.000 0.215 232 Q C 0.450 176.365 176.000 -0.142 0.000 0.867 232 Q CA 0.225 55.874 55.803 -0.256 0.000 0.940 232 Q CB 1.232 29.669 28.738 -0.503 0.000 1.111 232 Q HN 0.680 nan 8.270 nan 0.000 0.513 233 V N -2.288 117.570 119.914 -0.093 0.000 2.962 233 V HA 0.475 4.583 4.120 -0.019 0.000 0.313 233 V C 0.642 176.723 176.094 -0.022 0.000 1.099 233 V CA -0.954 61.319 62.300 -0.045 0.000 0.971 233 V CB 2.072 33.881 31.823 -0.024 0.000 1.028 233 V HN -0.043 nan 8.190 nan 0.000 0.430 234 N N 0.988 119.683 118.700 -0.009 0.000 2.457 234 N HA -0.033 4.696 4.740 -0.019 0.000 0.180 234 N C 0.627 176.145 175.510 0.013 0.000 1.050 234 N CA 0.662 53.712 53.050 0.001 0.000 0.906 234 N CB 0.207 38.696 38.487 0.003 0.000 0.968 234 N HN 0.874 nan 8.380 nan 0.000 0.445 235 T N 1.139 115.706 114.554 0.022 0.000 2.940 235 T HA 0.004 4.343 4.350 -0.019 0.000 0.309 235 T C 0.026 174.747 174.700 0.036 0.000 1.056 235 T CA 0.333 62.455 62.100 0.038 0.000 1.137 235 T CB 0.834 69.735 68.868 0.054 0.000 0.976 235 T HN 0.046 nan 8.240 nan 0.000 0.547 236 T N 4.970 119.548 114.554 0.040 0.000 2.853 236 T HA 0.209 4.547 4.350 -0.019 0.000 0.298 236 T C 0.288 175.013 174.700 0.043 0.000 0.978 236 T CA -0.311 61.811 62.100 0.036 0.000 1.152 236 T CB -0.019 68.870 68.868 0.035 0.000 0.914 236 T HN 0.256 nan 8.240 nan 0.000 0.539 237 I N 3.939 124.532 120.570 0.038 0.000 2.404 237 I HA 0.411 4.570 4.170 -0.019 0.000 0.293 237 I C 0.061 176.200 176.117 0.037 0.000 0.992 237 I CA -0.788 60.538 61.300 0.044 0.000 1.149 237 I CB 1.420 39.447 38.000 0.046 0.000 1.315 237 I HN 0.637 nan 8.210 nan 0.000 0.446 238 M N 5.246 124.867 119.600 0.035 0.000 2.364 238 M HA 0.708 5.176 4.480 -0.019 0.000 0.334 238 M C -0.710 175.608 176.300 0.030 0.000 1.107 238 M CA -0.541 54.776 55.300 0.029 0.000 0.988 238 M CB 1.956 34.570 32.600 0.024 0.000 1.673 238 M HN 0.691 nan 8.290 nan 0.000 0.441 239 A N 3.029 125.870 122.820 0.034 0.000 2.310 239 A HA 0.470 4.779 4.320 -0.019 0.000 0.299 239 A C -0.530 177.082 177.584 0.046 0.000 1.147 239 A CA -0.400 51.662 52.037 0.043 0.000 0.818 239 A CB 0.844 19.873 19.000 0.049 0.000 1.096 239 A HN 0.958 nan 8.150 nan 0.000 0.495 240 D N 0.380 120.814 120.400 0.058 0.000 3.000 240 D HA 0.032 4.660 4.640 -0.019 0.000 0.190 240 D C 1.232 177.610 176.300 0.131 0.000 1.503 240 D CA 0.448 54.486 54.000 0.063 0.000 1.496 240 D CB -0.281 40.539 40.800 0.034 0.000 1.163 240 D HN 0.438 nan 8.370 nan 0.000 0.231 241 E N 0.117 120.408 120.200 0.152 0.000 2.267 241 E HA -0.010 4.328 4.350 -0.019 0.000 0.197 241 E C 1.788 178.568 176.600 0.300 0.000 0.998 241 E CA 0.889 57.470 56.400 0.301 0.000 0.830 241 E CB -0.044 29.788 29.700 0.221 0.000 0.751 241 E HN 0.044 nan 8.360 nan 0.000 0.491 242 S N -0.661 115.135 115.700 0.160 0.000 2.561 242 S HA -0.001 4.458 4.470 -0.019 0.000 0.225 242 S C 0.343 175.016 174.600 0.122 0.000 0.977 242 S CA 0.120 58.375 58.200 0.091 0.000 0.926 242 S CB 0.066 63.300 63.200 0.057 0.000 0.769 242 S HN 0.323 nan 8.310 nan 0.000 0.533 243 C N 1.267 120.700 119.300 0.222 0.000 2.455 243 C HA 0.570 5.019 4.460 -0.019 0.000 0.321 243 C C 0.555 175.773 174.990 0.381 0.000 1.102 243 C CA -0.887 58.264 59.018 0.223 0.000 1.413 243 C CB -1.339 26.475 27.740 0.123 0.000 1.952 243 C HN 0.387 nan 8.230 nan 0.000 0.428 244 F N 2.310 122.293 119.950 0.054 0.000 2.315 244 F HA 0.222 4.738 4.527 -0.017 0.000 0.284 244 F C 1.362 177.203 175.800 0.069 0.000 1.049 244 F CA 0.867 58.916 58.000 0.082 0.000 1.323 244 F CB -0.184 38.900 39.000 0.140 0.000 1.113 244 F HN 0.634 nan 8.300 nan 0.000 0.544 245 D N -1.665 118.899 120.400 0.274 0.000 2.689 245 D HA 0.488 5.117 4.640 -0.019 0.000 0.255 245 D C 1.061 177.413 176.300 0.088 0.000 1.113 245 D CA -0.141 53.951 54.000 0.153 0.000 1.115 245 D CB 0.178 41.077 40.800 0.164 0.000 1.334 245 D HN -0.009 nan 8.370 nan 0.000 0.621 246 A N -0.715 122.135 122.820 0.049 0.000 1.902 246 A HA -0.226 4.083 4.320 -0.019 0.000 0.217 246 A C 2.000 179.600 177.584 0.027 0.000 1.181 246 A CA 1.776 53.825 52.037 0.020 0.000 0.623 246 A CB -1.035 17.960 19.000 -0.008 0.000 0.818 246 A HN 0.599 nan 8.150 nan 0.000 0.443 247 Q N -0.498 119.324 119.800 0.037 0.000 2.124 247 Q HA -0.181 4.147 4.340 -0.019 0.000 0.202 247 Q C 1.444 177.461 176.000 0.029 0.000 0.977 247 Q CA 1.429 57.249 55.803 0.030 0.000 0.850 247 Q CB -0.210 28.547 28.738 0.032 0.000 0.901 247 Q HN 0.603 nan 8.270 nan 0.000 0.429 248 D N 0.452 120.879 120.400 0.045 0.000 2.117 248 D HA -0.120 4.508 4.640 -0.019 0.000 0.198 248 D C 1.805 178.128 176.300 0.039 0.000 0.982 248 D CA 1.320 55.345 54.000 0.042 0.000 0.828 248 D CB -0.212 40.633 40.800 0.075 0.000 0.967 248 D HN 0.246 nan 8.370 nan 0.000 0.464 249 A N 0.850 123.695 122.820 0.042 0.000 1.908 249 A HA -0.159 4.149 4.320 -0.019 0.000 0.218 249 A C 2.176 179.771 177.584 0.019 0.000 1.181 249 A CA 1.040 53.095 52.037 0.030 0.000 0.627 249 A CB -0.758 18.255 19.000 0.023 0.000 0.818 249 A HN 0.231 nan 8.150 nan 0.000 0.445 250 L N -0.252 120.980 121.223 0.016 0.000 2.083 250 L HA -0.143 4.185 4.340 -0.019 0.000 0.209 250 L C 2.271 179.148 176.870 0.011 0.000 1.083 250 L CA 2.657 57.503 54.840 0.010 0.000 0.752 250 L CB -0.533 41.531 42.059 0.008 0.000 0.899 250 L HN 0.495 nan 8.230 nan 0.000 0.433 251 E N -0.458 119.749 120.200 0.013 0.000 2.072 251 E HA -0.180 4.159 4.350 -0.019 0.000 0.191 251 E C 2.133 178.741 176.600 0.013 0.000 0.985 251 E CA 1.570 57.977 56.400 0.010 0.000 0.801 251 E CB -0.384 29.321 29.700 0.007 0.000 0.750 251 E HN 0.547 nan 8.360 nan 0.000 0.452 252 L N 0.150 121.383 121.223 0.018 0.000 2.141 252 L HA -0.130 4.198 4.340 -0.019 0.000 0.209 252 L C 2.508 179.389 176.870 0.018 0.000 1.094 252 L CA 1.217 56.069 54.840 0.021 0.000 0.763 252 L CB -0.699 41.376 42.059 0.027 0.000 0.908 252 L HN 0.199 nan 8.230 nan 0.000 0.437 253 V N -2.875 117.047 119.914 0.014 0.000 2.453 253 V HA -0.187 3.921 4.120 -0.019 0.000 0.247 253 V C 2.290 178.390 176.094 0.010 0.000 1.048 253 V CA 1.271 63.578 62.300 0.011 0.000 1.049 253 V CB -0.722 31.106 31.823 0.008 0.000 0.672 253 V HN 0.367 nan 8.190 nan 0.000 0.457 254 K N 0.753 121.159 120.400 0.010 0.000 2.148 254 K HA -0.066 4.243 4.320 -0.019 0.000 0.204 254 K C 2.144 178.751 176.600 0.011 0.000 1.050 254 K CA 1.560 57.852 56.287 0.009 0.000 0.942 254 K CB -0.205 32.300 32.500 0.008 0.000 0.724 254 K HN 0.489 nan 8.250 nan 0.000 0.446 255 K N -0.347 120.061 120.400 0.013 0.000 2.400 255 K HA 0.038 4.347 4.320 -0.019 0.000 0.194 255 K C 0.742 177.354 176.600 0.019 0.000 1.033 255 K CA 0.476 56.773 56.287 0.016 0.000 1.021 255 K CB 0.546 33.057 32.500 0.018 0.000 0.808 255 K HN 0.294 nan 8.250 nan 0.000 0.505 256 G N 1.986 110.796 108.800 0.017 0.000 2.273 256 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.280 256 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.280 256 G C 0.668 175.582 174.900 0.023 0.000 1.047 256 G CA 0.759 45.869 45.100 0.018 0.000 0.869 256 G HN 0.270 nan 8.290 nan 0.000 0.502 257 T N -1.408 113.162 114.554 0.026 0.000 2.746 257 T HA 0.182 4.521 4.350 -0.019 0.000 0.267 257 T C 1.517 176.237 174.700 0.033 0.000 1.039 257 T CA 1.897 64.016 62.100 0.033 0.000 1.142 257 T CB -0.118 68.770 68.868 0.033 0.000 0.866 257 T HN 1.588 nan 8.240 nan 0.000 0.444 258 V N -1.771 118.160 119.914 0.029 0.000 3.156 258 V HA 0.561 4.669 4.120 -0.019 0.000 0.310 258 V C -0.416 175.691 176.094 0.022 0.000 1.234 258 V CA -0.940 61.377 62.300 0.028 0.000 1.065 258 V CB 1.993 33.835 31.823 0.032 0.000 1.088 258 V HN -0.145 nan 8.190 nan 0.000 0.451 259 D N -0.236 120.177 120.400 0.022 0.000 2.324 259 D HA 0.287 4.916 4.640 -0.019 0.000 0.212 259 D C 0.301 176.611 176.300 0.017 0.000 0.984 259 D CA 1.099 55.110 54.000 0.018 0.000 0.885 259 D CB 1.499 42.311 40.800 0.019 0.000 0.996 259 D HN 0.378 nan 8.370 nan 0.000 0.505 260 V N 0.859 120.785 119.914 0.019 0.000 3.114 260 V HA 0.441 4.550 4.120 -0.019 0.000 0.308 260 V C -0.767 175.339 176.094 0.019 0.000 1.168 260 V CA -0.816 61.493 62.300 0.017 0.000 1.015 260 V CB 3.288 35.122 31.823 0.018 0.000 1.050 260 V HN -0.124 nan 8.190 nan 0.000 0.433 261 I N 2.368 122.947 120.570 0.015 0.000 2.498 261 I HA 0.395 4.554 4.170 -0.019 0.000 0.290 261 I C -0.639 175.485 176.117 0.012 0.000 1.032 261 I CA -0.583 60.729 61.300 0.019 0.000 1.073 261 I CB 2.131 40.143 38.000 0.020 0.000 1.251 261 I HN 0.586 nan 8.210 nan 0.000 0.426 262 N N 7.512 126.221 118.700 0.014 0.000 2.408 262 N HA 0.380 5.109 4.740 -0.019 0.000 0.257 262 N C -1.044 174.463 175.510 -0.005 0.000 1.064 262 N CA -0.066 52.985 53.050 0.002 0.000 0.952 262 N CB 0.834 39.322 38.487 0.001 0.000 1.093 262 N HN 0.472 nan 8.380 nan 0.000 0.490 263 I N 3.099 123.660 120.570 -0.016 0.000 2.359 263 I HA 0.269 4.428 4.170 -0.019 0.000 0.294 263 I C 0.266 176.356 176.117 -0.045 0.000 0.987 263 I CA -0.528 60.756 61.300 -0.026 0.000 1.225 263 I CB 1.139 39.124 38.000 -0.026 0.000 1.366 263 I HN 0.220 nan 8.210 nan 0.000 0.466 264 K N 6.139 126.500 120.400 -0.065 0.000 2.426 264 K HA 0.426 4.734 4.320 -0.019 0.000 0.254 264 K C 0.505 177.056 176.600 -0.081 0.000 0.936 264 K CA -0.705 55.532 56.287 -0.083 0.000 0.801 264 K CB 2.616 35.045 32.500 -0.119 0.000 1.139 264 K HN 0.546 nan 8.250 nan 0.000 0.424 265 L N 1.864 123.048 121.223 -0.065 0.000 2.127 265 L HA -0.172 4.156 4.340 -0.019 0.000 0.211 265 L C 1.775 178.611 176.870 -0.057 0.000 1.089 265 L CA 1.161 55.972 54.840 -0.047 0.000 0.757 265 L CB -0.228 41.811 42.059 -0.034 0.000 0.899 265 L HN 0.684 nan 8.230 nan 0.000 0.434 266 M N -0.723 118.826 119.600 -0.086 0.000 2.562 266 M HA -0.088 4.380 4.480 -0.019 0.000 0.257 266 M C 1.859 178.057 176.300 -0.170 0.000 1.099 266 M CA 1.319 56.554 55.300 -0.108 0.000 1.099 266 M CB -0.658 31.875 32.600 -0.112 0.000 1.427 266 M HN 0.203 nan 8.290 nan 0.000 0.489 267 K N -0.376 119.898 120.400 -0.211 0.000 2.202 267 K HA 0.016 4.325 4.320 -0.019 0.000 0.201 267 K C 1.843 178.363 176.600 -0.134 0.000 1.051 267 K CA 1.119 57.187 56.287 -0.365 0.000 0.977 267 K CB 0.309 32.505 32.500 -0.507 0.000 0.792 267 K HN 0.501 nan 8.250 nan 0.000 0.469 268 C N -1.161 118.107 119.300 -0.053 0.000 2.799 268 C HA 0.447 4.896 4.460 -0.019 0.000 0.267 268 C C 1.268 176.287 174.990 0.047 0.000 1.257 268 C CA -0.123 58.914 59.018 0.031 0.000 1.702 268 C CB -0.512 27.238 27.740 0.016 0.000 1.934 268 C HN 0.553 nan 8.230 nan 0.000 0.594 269 G N 0.143 108.959 108.800 0.028 0.000 2.171 269 G HA2 0.416 4.364 3.960 -0.019 0.000 0.238 269 G HA3 0.416 4.364 3.960 -0.019 0.000 0.238 269 G C 0.602 175.595 174.900 0.155 0.000 1.039 269 G CA 0.264 45.413 45.100 0.082 0.000 0.759 269 G HN 2.547 nan 8.290 nan 0.000 0.501 270 G N -1.766 107.090 108.800 0.093 0.000 2.423 270 G HA2 0.175 4.123 3.960 -0.019 0.000 0.684 270 G HA3 0.175 4.123 3.960 -0.019 0.000 0.684 270 G C 0.710 175.642 174.900 0.054 0.000 1.309 270 G CA -0.149 45.025 45.100 0.123 0.000 0.950 270 G HN 0.861 nan 8.290 nan 0.000 0.587 271 I N -0.518 120.054 120.570 0.003 0.000 2.286 271 I HA -0.168 3.990 4.170 -0.019 0.000 0.248 271 I C 2.385 178.449 176.117 -0.089 0.000 1.115 271 I CA 1.955 63.140 61.300 -0.192 0.000 1.392 271 I CB -0.293 37.293 38.000 -0.690 0.000 1.065 271 I HN 0.712 nan 8.210 nan 0.000 0.418 272 H N 0.917 119.998 119.070 0.018 0.000 2.352 272 H HA -0.255 4.289 4.556 -0.020 0.000 0.299 272 H C 2.080 177.336 175.328 -0.121 0.000 1.097 272 H CA 2.250 58.302 56.048 0.007 0.000 1.311 272 H CB 0.082 29.782 29.762 -0.102 0.000 1.377 272 H HN 0.269 nan 8.280 nan 0.000 0.504 273 E N -0.283 119.830 120.200 -0.145 0.000 2.158 273 E HA 0.044 4.383 4.350 -0.019 0.000 0.191 273 E C 2.222 178.759 176.600 -0.105 0.000 0.982 273 E CA 0.892 57.198 56.400 -0.157 0.000 0.823 273 E CB -0.348 29.307 29.700 -0.075 0.000 0.766 273 E HN 0.513 nan 8.360 nan 0.000 0.468 274 A N 0.671 123.445 122.820 -0.077 0.000 1.933 274 A HA -0.143 4.166 4.320 -0.019 0.000 0.218 274 A C 2.194 179.731 177.584 -0.078 0.000 1.175 274 A CA 1.288 53.286 52.037 -0.066 0.000 0.628 274 A CB -0.734 18.227 19.000 -0.065 0.000 0.814 274 A HN 0.346 nan 8.150 nan 0.000 0.444 275 L N -0.696 120.467 121.223 -0.101 0.000 2.046 275 L HA -0.232 4.097 4.340 -0.019 0.000 0.208 275 L C 2.594 179.407 176.870 -0.094 0.000 1.077 275 L CA 1.810 56.594 54.840 -0.092 0.000 0.747 275 L CB -0.435 41.569 42.059 -0.091 0.000 0.896 275 L HN 0.387 nan 8.230 nan 0.000 0.432 276 K N 0.140 120.462 120.400 -0.130 0.000 2.057 276 K HA -0.143 4.166 4.320 -0.019 0.000 0.207 276 K C 2.051 178.612 176.600 -0.065 0.000 1.049 276 K CA 1.283 57.504 56.287 -0.110 0.000 0.931 276 K CB -0.209 32.206 32.500 -0.141 0.000 0.714 276 K HN 0.252 nan 8.250 nan 0.000 0.440 277 I N 1.500 122.037 120.570 -0.054 0.000 2.179 277 I HA -0.306 3.852 4.170 -0.019 0.000 0.242 277 I C 2.315 178.415 176.117 -0.028 0.000 1.088 277 I CA 1.236 62.519 61.300 -0.028 0.000 1.357 277 I CB -0.394 37.597 38.000 -0.015 0.000 1.051 277 I HN 0.214 nan 8.210 nan 0.000 0.409 278 N N 0.802 119.479 118.700 -0.037 0.000 2.120 278 N HA -0.225 4.503 4.740 -0.019 0.000 0.188 278 N C 1.889 177.377 175.510 -0.037 0.000 1.024 278 N CA 1.560 54.589 53.050 -0.036 0.000 0.852 278 N CB -0.039 38.422 38.487 -0.042 0.000 1.003 278 N HN 0.338 nan 8.380 nan 0.000 0.424 279 Q N -0.288 119.487 119.800 -0.041 0.000 2.084 279 Q HA -0.083 4.246 4.340 -0.019 0.000 0.202 279 Q C 2.124 178.107 176.000 -0.029 0.000 0.978 279 Q CA 1.242 57.023 55.803 -0.037 0.000 0.844 279 Q CB -0.070 28.644 28.738 -0.039 0.000 0.898 279 Q HN 0.505 nan 8.270 nan 0.000 0.426 280 I N 0.115 120.670 120.570 -0.027 0.000 2.179 280 I HA -0.332 3.827 4.170 -0.019 0.000 0.242 280 I C 2.384 178.493 176.117 -0.014 0.000 1.088 280 I CA 0.801 62.090 61.300 -0.018 0.000 1.357 280 I CB -0.309 37.682 38.000 -0.014 0.000 1.051 280 I HN 0.325 nan 8.210 nan 0.000 0.409 281 C N 0.327 119.618 119.300 -0.014 0.000 2.432 281 C HA -0.184 4.264 4.460 -0.019 0.000 0.277 281 C C 2.792 177.773 174.990 -0.016 0.000 1.249 281 C CA 1.112 60.123 59.018 -0.011 0.000 1.725 281 C CB -1.016 26.718 27.740 -0.011 0.000 2.028 281 C HN 0.531 nan 8.230 nan 0.000 0.477 282 E N 0.456 120.641 120.200 -0.024 0.000 2.110 282 E HA -0.201 4.138 4.350 -0.019 0.000 0.193 282 E C 1.908 178.494 176.600 -0.023 0.000 0.988 282 E CA 1.658 58.040 56.400 -0.029 0.000 0.804 282 E CB -0.072 29.602 29.700 -0.043 0.000 0.745 282 E HN 0.583 nan 8.360 nan 0.000 0.458 283 T N 0.150 114.693 114.554 -0.020 0.000 2.788 283 T HA -0.081 4.258 4.350 -0.019 0.000 0.268 283 T C 1.643 176.337 174.700 -0.010 0.000 1.044 283 T CA 1.196 63.287 62.100 -0.014 0.000 1.139 283 T CB -0.130 68.730 68.868 -0.013 0.000 0.867 283 T HN 0.298 nan 8.240 nan 0.000 0.454 284 A N 0.220 123.035 122.820 -0.008 0.000 2.238 284 A HA 0.519 4.827 4.320 -0.019 0.000 0.208 284 A C 1.813 179.395 177.584 -0.004 0.000 1.177 284 A CA 0.743 52.778 52.037 -0.004 0.000 0.804 284 A CB -0.636 18.363 19.000 -0.001 0.000 0.823 284 A HN 0.724 nan 8.150 nan 0.000 0.482 285 G N -0.831 107.965 108.800 -0.007 0.000 2.149 285 G HA2 -0.204 3.745 3.960 -0.019 0.000 0.235 285 G HA3 -0.204 3.745 3.960 -0.019 0.000 0.235 285 G C -0.059 174.839 174.900 -0.004 0.000 1.018 285 G CA 0.292 45.389 45.100 -0.006 0.000 0.728 285 G HN 0.472 nan 8.290 nan 0.000 0.508 286 I N 0.752 121.319 120.570 -0.005 0.000 2.362 286 I HA 0.345 4.503 4.170 -0.019 0.000 0.289 286 I C 0.559 176.672 176.117 -0.006 0.000 0.994 286 I CA -0.736 60.563 61.300 -0.002 0.000 1.158 286 I CB 1.391 39.393 38.000 0.002 0.000 1.315 286 I HN 0.109 nan 8.210 nan 0.000 0.451 287 E N 4.193 124.391 120.200 -0.004 0.000 2.349 287 E HA 0.379 4.718 4.350 -0.019 0.000 0.262 287 E C -1.097 175.500 176.600 -0.004 0.000 1.088 287 E CA -0.456 55.940 56.400 -0.007 0.000 0.899 287 E CB 1.461 31.160 29.700 -0.002 0.000 1.044 287 E HN 0.532 nan 8.360 nan 0.000 0.420 288 C N 1.840 121.135 119.300 -0.009 0.000 2.614 288 C HA 0.551 5.000 4.460 -0.019 0.000 0.320 288 C C -0.290 174.697 174.990 -0.004 0.000 1.200 288 C CA -0.694 58.320 59.018 -0.006 0.000 1.700 288 C CB 0.934 28.666 27.740 -0.013 0.000 2.275 288 C HN 0.729 nan 8.230 nan 0.000 0.492 289 M N 3.005 122.603 119.600 -0.002 0.000 2.243 289 M HA 0.616 5.084 4.480 -0.019 0.000 0.324 289 M C -1.101 175.193 176.300 -0.010 0.000 1.031 289 M CA -0.520 54.779 55.300 -0.002 0.000 0.949 289 M CB 0.991 33.593 32.600 0.004 0.000 1.615 289 M HN 0.721 nan 8.290 nan 0.000 0.430 290 I N 4.609 125.171 120.570 -0.013 0.000 2.441 290 I HA 0.626 4.784 4.170 -0.019 0.000 0.287 290 I C 0.126 176.224 176.117 -0.031 0.000 1.049 290 I CA 0.554 61.840 61.300 -0.024 0.000 1.381 290 I CB 0.986 38.972 38.000 -0.022 0.000 1.409 290 I HN 0.767 nan 8.210 nan 0.000 0.523 291 G N 5.573 114.348 108.800 -0.042 0.000 3.175 291 G HA2 0.755 4.703 3.960 -0.019 0.000 0.255 291 G HA3 0.755 4.703 3.960 -0.019 0.000 0.255 291 G C -1.309 173.547 174.900 -0.072 0.000 1.352 291 G CA -0.079 44.989 45.100 -0.054 0.000 1.037 291 G HN 1.017 nan 8.290 nan 0.000 0.556 292 C N -2.339 116.910 119.300 -0.085 0.000 3.306 292 C HA 0.800 5.248 4.460 -0.019 0.000 0.335 292 C C -0.680 174.251 174.990 -0.098 0.000 1.382 292 C CA -1.225 57.734 59.018 -0.099 0.000 1.254 292 C CB 0.858 28.525 27.740 -0.122 0.000 1.555 292 C HN 0.667 nan 8.230 nan 0.000 0.463 293 M N 1.889 121.428 119.600 -0.102 0.000 2.409 293 M HA 0.468 4.937 4.480 -0.019 0.000 0.329 293 M C 1.188 177.419 176.300 -0.114 0.000 1.180 293 M CA -0.209 55.033 55.300 -0.096 0.000 1.053 293 M CB 1.295 33.832 32.600 -0.105 0.000 1.586 293 M HN 1.076 nan 8.290 nan 0.000 0.461 294 A N 1.375 124.132 122.820 -0.106 0.000 2.168 294 A HA -0.057 4.251 4.320 -0.019 0.000 0.215 294 A C 1.626 179.141 177.584 -0.114 0.000 1.152 294 A CA 1.263 53.221 52.037 -0.132 0.000 0.716 294 A CB -0.390 18.548 19.000 -0.104 0.000 0.794 294 A HN 0.872 nan 8.150 nan 0.000 0.465 295 E N 0.641 120.775 120.200 -0.109 0.000 2.358 295 E HA -0.027 4.311 4.350 -0.019 0.000 0.195 295 E C 0.814 177.365 176.600 -0.082 0.000 1.010 295 E CA 0.707 57.049 56.400 -0.097 0.000 0.856 295 E CB 0.047 29.679 29.700 -0.112 0.000 0.795 295 E HN 0.905 nan 8.360 nan 0.000 0.504 296 E N 0.027 120.175 120.200 -0.087 0.000 2.314 296 E HA 0.343 4.682 4.350 -0.019 0.000 0.262 296 E C 0.330 176.887 176.600 -0.072 0.000 1.093 296 E CA -0.339 56.018 56.400 -0.072 0.000 0.908 296 E CB 1.324 30.981 29.700 -0.070 0.000 1.091 296 E HN 0.007 nan 8.360 nan 0.000 0.425 297 T N -2.057 112.466 114.554 -0.053 0.000 2.538 297 T HA 0.203 4.541 4.350 -0.019 0.000 0.237 297 T C 1.302 175.979 174.700 -0.039 0.000 0.818 297 T CA 0.138 62.210 62.100 -0.047 0.000 1.193 297 T CB 0.204 69.053 68.868 -0.031 0.000 1.497 297 T HN 0.399 nan 8.240 nan 0.000 0.503 298 T N 1.476 116.014 114.554 -0.028 0.000 2.620 298 T HA -0.144 4.194 4.350 -0.019 0.000 0.267 298 T C 1.942 176.632 174.700 -0.017 0.000 1.044 298 T CA 2.283 64.370 62.100 -0.023 0.000 1.161 298 T CB -0.855 67.993 68.868 -0.033 0.000 0.862 298 T HN 0.493 nan 8.240 nan 0.000 0.438 299 I N 1.112 121.673 120.570 -0.015 0.000 2.142 299 I HA -0.112 4.046 4.170 -0.019 0.000 0.240 299 I C 3.012 179.138 176.117 0.015 0.000 1.078 299 I CA 1.509 62.813 61.300 0.007 0.000 1.343 299 I CB -0.933 37.090 38.000 0.040 0.000 1.046 299 I HN 0.352 nan 8.210 nan 0.000 0.405 300 G N 1.339 110.139 108.800 -0.000 0.000 2.440 300 G HA2 -0.199 3.750 3.960 -0.019 0.000 0.218 300 G HA3 -0.199 3.750 3.960 -0.019 0.000 0.218 300 G C 1.612 176.503 174.900 -0.015 0.000 1.154 300 G CA 0.536 45.630 45.100 -0.010 0.000 0.767 300 G HN 0.199 nan 8.290 nan 0.000 0.552 301 I N 1.374 121.927 120.570 -0.028 0.000 2.252 301 I HA -0.107 4.052 4.170 -0.019 0.000 0.245 301 I C 2.888 179.010 176.117 0.008 0.000 1.102 301 I CA 1.462 62.739 61.300 -0.037 0.000 1.385 301 I CB -1.463 36.495 38.000 -0.070 0.000 1.064 301 I HN 0.122 nan 8.210 nan 0.000 0.414 302 T N 1.393 115.971 114.554 0.039 0.000 2.746 302 T HA -0.099 4.239 4.350 -0.019 0.000 0.267 302 T C 2.088 176.905 174.700 0.196 0.000 1.039 302 T CA 1.515 63.684 62.100 0.116 0.000 1.142 302 T CB -0.275 68.661 68.868 0.114 0.000 0.866 302 T HN 0.440 nan 8.240 nan 0.000 0.444 303 A N 1.523 124.408 122.820 0.108 0.000 1.902 303 A HA 0.120 4.429 4.320 -0.019 0.000 0.217 303 A C 2.651 180.282 177.584 0.078 0.000 1.181 303 A CA 1.886 53.974 52.037 0.084 0.000 0.623 303 A CB -1.132 17.884 19.000 0.026 0.000 0.818 303 A HN 0.509 nan 8.150 nan 0.000 0.443 304 A N -0.231 122.611 122.820 0.037 0.000 1.933 304 A HA 0.160 4.468 4.320 -0.019 0.000 0.218 304 A C 2.483 180.080 177.584 0.022 0.000 1.175 304 A CA 2.073 54.115 52.037 0.008 0.000 0.628 304 A CB -0.940 18.048 19.000 -0.020 0.000 0.814 304 A HN 1.053 nan 8.150 nan 0.000 0.444 305 A N -1.295 121.543 122.820 0.031 0.000 1.898 305 A HA -0.170 4.139 4.320 -0.019 0.000 0.216 305 A C 2.060 179.629 177.584 -0.024 0.000 1.181 305 A CA 1.465 53.495 52.037 -0.012 0.000 0.620 305 A CB -0.906 18.070 19.000 -0.039 0.000 0.819 305 A HN 0.678 nan 8.150 nan 0.000 0.442 306 H N -1.198 117.900 119.070 0.046 0.000 2.353 306 H HA -0.116 4.433 4.556 -0.013 0.000 0.300 306 H C 2.130 177.504 175.328 0.077 0.000 1.090 306 H CA 1.855 57.966 56.048 0.105 0.000 1.327 306 H CB -0.212 29.619 29.762 0.115 0.000 1.383 306 H HN 0.442 nan 8.280 nan 0.000 0.508 307 L N 1.059 122.360 121.223 0.130 0.000 2.017 307 L HA -0.065 4.263 4.340 -0.019 0.000 0.208 307 L C 2.580 179.471 176.870 0.035 0.000 1.073 307 L CA 1.887 56.755 54.840 0.048 0.000 0.745 307 L CB -0.878 41.170 42.059 -0.019 0.000 0.894 307 L HN 0.139 nan 8.230 nan 0.000 0.432 308 A N -0.383 122.448 122.820 0.019 0.000 1.902 308 A HA -0.092 4.217 4.320 -0.019 0.000 0.217 308 A C 2.445 180.040 177.584 0.019 0.000 1.181 308 A CA 1.873 53.914 52.037 0.008 0.000 0.623 308 A CB -1.209 17.789 19.000 -0.004 0.000 0.818 308 A HN 0.596 nan 8.150 nan 0.000 0.443 309 A N -0.329 122.491 122.820 0.001 0.000 1.930 309 A HA 0.217 4.526 4.320 -0.019 0.000 0.217 309 A C 2.434 180.055 177.584 0.062 0.000 1.175 309 A CA 1.882 53.906 52.037 -0.023 0.000 0.627 309 A CB -0.836 18.068 19.000 -0.160 0.000 0.815 309 A HN 1.030 nan 8.150 nan 0.000 0.443 310 A N -1.589 121.298 122.820 0.113 0.000 2.014 310 A HA 0.036 4.345 4.320 -0.019 0.000 0.218 310 A C 1.164 178.830 177.584 0.137 0.000 1.163 310 A CA 0.634 52.776 52.037 0.175 0.000 0.652 310 A CB -0.058 19.059 19.000 0.194 0.000 0.808 310 A HN 0.461 nan 8.150 nan 0.000 0.449 311 Q N -0.360 119.478 119.800 0.064 0.000 2.314 311 Q HA 0.206 4.534 4.340 -0.019 0.000 0.259 311 Q C 0.410 176.342 176.000 -0.115 0.000 0.951 311 Q CA -0.248 55.539 55.803 -0.028 0.000 0.909 311 Q CB 1.820 30.538 28.738 -0.033 0.000 1.236 311 Q HN 0.557 nan 8.270 nan 0.000 0.444 312 K N 2.960 123.134 120.400 -0.377 0.000 2.103 312 K HA -0.206 4.102 4.320 -0.019 0.000 0.207 312 K C 1.109 177.553 176.600 -0.260 0.000 1.048 312 K CA 1.711 57.618 56.287 -0.634 0.000 0.930 312 K CB 0.259 32.084 32.500 -1.125 0.000 0.716 312 K HN 0.392 nan 8.250 nan 0.000 0.444 313 N N 0.456 119.048 118.700 -0.181 0.000 2.512 313 N HA -0.012 4.716 4.740 -0.019 0.000 0.183 313 N C -0.116 175.361 175.510 -0.056 0.000 1.073 313 N CA 0.302 53.293 53.050 -0.099 0.000 0.911 313 N CB 0.099 38.538 38.487 -0.081 0.000 0.964 313 N HN 0.159 nan 8.380 nan 0.000 0.447 314 I N 1.155 121.696 120.570 -0.048 0.000 2.260 314 I HA 0.043 4.201 4.170 -0.019 0.000 0.297 314 I C 0.980 177.094 176.117 -0.005 0.000 1.143 314 I CA -0.129 61.158 61.300 -0.021 0.000 1.271 314 I CB 0.652 38.642 38.000 -0.017 0.000 1.461 314 I HN 0.181 nan 8.210 nan 0.000 0.530 315 T N 2.354 116.908 114.554 -0.000 0.000 3.060 315 T HA 0.255 4.593 4.350 -0.019 0.000 0.249 315 T C 0.889 175.603 174.700 0.022 0.000 1.079 315 T CA 0.002 62.112 62.100 0.016 0.000 1.013 315 T CB 0.254 69.130 68.868 0.014 0.000 0.975 315 T HN 0.398 nan 8.240 nan 0.000 0.518 316 R N 0.101 120.611 120.500 0.017 0.000 2.837 316 R HA 0.816 5.145 4.340 -0.019 0.000 0.271 316 R C -1.578 174.732 176.300 0.016 0.000 0.993 316 R CA -0.880 55.234 56.100 0.022 0.000 0.931 316 R CB 2.315 32.629 30.300 0.023 0.000 1.206 316 R HN 0.245 nan 8.270 nan 0.000 0.474 317 A N 0.922 123.756 122.820 0.023 0.000 2.459 317 A HA 0.387 4.695 4.320 -0.019 0.000 0.296 317 A C -1.675 175.921 177.584 0.019 0.000 1.039 317 A CA -0.585 51.460 52.037 0.014 0.000 0.698 317 A CB 1.695 20.704 19.000 0.014 0.000 1.261 317 A HN 0.694 nan 8.150 nan 0.000 0.405 318 D N 2.474 122.869 120.400 -0.008 0.000 2.441 318 D HA 0.442 5.071 4.640 -0.019 0.000 0.287 318 D C -1.178 175.075 176.300 -0.077 0.000 1.198 318 D CA 0.059 54.044 54.000 -0.025 0.000 0.894 318 D CB 0.043 40.826 40.800 -0.028 0.000 1.070 318 D HN 0.327 nan 8.370 nan 0.000 0.499 319 L N 3.039 124.204 121.223 -0.096 0.000 2.581 319 L HA 0.367 4.695 4.340 -0.019 0.000 0.241 319 L C 0.033 176.672 176.870 -0.384 0.000 1.265 319 L CA -0.378 54.358 54.840 -0.175 0.000 0.954 319 L CB 0.947 42.943 42.059 -0.105 0.000 1.269 319 L HN 0.227 nan 8.230 nan 0.000 0.475 320 D N -0.047 120.045 120.400 -0.514 0.000 2.479 320 D HA 0.072 4.701 4.640 -0.019 0.000 0.218 320 D C 1.467 177.259 176.300 -0.847 0.000 1.177 320 D CA 0.098 53.461 54.000 -1.063 0.000 0.830 320 D CB 0.669 41.108 40.800 -0.601 0.000 1.014 320 D HN 0.247 nan 8.370 nan 0.000 0.503 321 A N 1.202 123.719 122.820 -0.504 0.000 1.978 321 A HA -0.180 4.128 4.320 -0.019 0.000 0.220 321 A C 2.282 179.712 177.584 -0.258 0.000 1.170 321 A CA 2.326 54.161 52.037 -0.335 0.000 0.636 321 A CB -1.130 17.734 19.000 -0.227 0.000 0.810 321 A HN 0.420 nan 8.150 nan 0.000 0.448 322 T N -3.577 110.816 114.554 -0.268 0.000 2.995 322 T HA -0.034 4.305 4.350 -0.019 0.000 0.269 322 T C 1.387 176.170 174.700 0.138 0.000 1.091 322 T CA 0.930 62.998 62.100 -0.053 0.000 1.128 322 T CB -0.540 68.342 68.868 0.024 0.000 0.891 322 T HN 0.238 nan 8.240 nan 0.000 0.492 323 F N 2.266 122.192 119.950 -0.040 0.000 2.365 323 F HA 0.302 4.814 4.527 -0.025 0.000 0.300 323 F C 2.444 178.225 175.800 -0.032 0.000 1.090 323 F CA -0.045 57.942 58.000 -0.022 0.000 1.408 323 F CB -1.224 37.761 39.000 -0.026 0.000 1.060 323 F HN 0.429 nan 8.300 nan 0.000 0.534 324 G N -0.443 108.412 108.800 0.091 0.000 3.020 324 G HA2 0.209 4.158 3.960 -0.019 0.000 0.217 324 G HA3 0.209 4.158 3.960 -0.019 0.000 0.217 324 G C 0.614 175.539 174.900 0.042 0.000 1.144 324 G CA -0.229 44.900 45.100 0.048 0.000 0.760 324 G HN 0.094 nan 8.290 nan 0.000 0.548 325 L N 1.072 122.316 121.223 0.036 0.000 2.416 325 L HA 0.186 4.515 4.340 -0.019 0.000 0.272 325 L C 1.367 178.259 176.870 0.036 0.000 1.161 325 L CA -0.517 54.338 54.840 0.026 0.000 0.845 325 L CB 0.979 43.047 42.059 0.015 0.000 1.119 325 L HN 0.071 nan 8.230 nan 0.000 0.464 326 E N 0.885 121.103 120.200 0.028 0.000 2.150 326 E HA -0.066 4.273 4.350 -0.019 0.000 0.193 326 E C 0.615 177.229 176.600 0.023 0.000 0.985 326 E CA 0.910 57.327 56.400 0.027 0.000 0.814 326 E CB 0.337 30.051 29.700 0.023 0.000 0.752 326 E HN 0.685 nan 8.360 nan 0.000 0.466 327 T N -1.286 113.279 114.554 0.018 0.000 2.843 327 T HA 0.563 4.902 4.350 -0.019 0.000 0.302 327 T C -1.849 172.857 174.700 0.010 0.000 1.232 327 T CA -0.442 61.666 62.100 0.014 0.000 1.009 327 T CB 1.698 70.572 68.868 0.010 0.000 1.254 327 T HN -0.021 nan 8.240 nan 0.000 0.504 328 A N 3.426 126.250 122.820 0.007 0.000 2.274 328 A HA 0.671 4.980 4.320 -0.019 0.000 0.309 328 A C -1.338 176.241 177.584 -0.008 0.000 1.226 328 A CA -1.406 50.630 52.037 -0.001 0.000 0.853 328 A CB 0.618 19.616 19.000 -0.002 0.000 1.146 328 A HN 0.734 nan 8.150 nan 0.000 0.518 329 P HA 0.051 nan 4.420 nan 0.000 0.236 329 P C 0.282 177.570 177.300 -0.021 0.000 1.177 329 P CA 0.798 63.893 63.100 -0.008 0.000 0.773 329 P CB 0.259 31.959 31.700 -0.001 0.000 0.878 330 V N -1.416 118.467 119.914 -0.052 0.000 3.182 330 V HA 0.456 4.564 4.120 -0.019 0.000 0.308 330 V C -1.030 175.002 176.094 -0.104 0.000 1.240 330 V CA -0.602 61.635 62.300 -0.105 0.000 1.063 330 V CB 2.176 33.871 31.823 -0.215 0.000 1.076 330 V HN -0.157 nan 8.190 nan 0.000 0.446 331 T N 1.995 116.468 114.554 -0.134 0.000 2.867 331 T HA 0.742 5.080 4.350 -0.019 0.000 0.282 331 T C 0.054 174.689 174.700 -0.107 0.000 1.000 331 T CA 0.714 62.759 62.100 -0.092 0.000 1.042 331 T CB 0.916 69.745 68.868 -0.064 0.000 0.973 331 T HN 1.900 nan 8.240 nan 0.000 0.465 332 G N 1.204 109.969 108.800 -0.058 0.000 2.725 332 G HA2 0.352 4.301 3.960 -0.019 0.000 0.220 332 G HA3 0.352 4.301 3.960 -0.019 0.000 0.220 332 G C 0.283 175.165 174.900 -0.029 0.000 1.357 332 G CA -0.334 44.743 45.100 -0.038 0.000 0.866 332 G HN 1.896 nan 8.290 nan 0.000 0.548 333 G N -2.590 106.213 108.800 0.005 0.000 2.698 333 G HA2 0.190 4.139 3.960 -0.019 0.000 0.233 333 G HA3 0.190 4.139 3.960 -0.019 0.000 0.233 333 G C 0.316 175.239 174.900 0.038 0.000 1.352 333 G CA 0.371 45.491 45.100 0.033 0.000 0.879 333 G HN 2.087 nan 8.290 nan 0.000 0.567 334 V N 1.133 121.074 119.914 0.045 0.000 2.540 334 V HA 0.391 4.499 4.120 -0.019 0.000 0.297 334 V C 1.501 177.632 176.094 0.061 0.000 1.024 334 V CA 0.955 63.287 62.300 0.053 0.000 1.105 334 V CB 0.887 32.740 31.823 0.050 0.000 0.938 334 V HN 1.332 nan 8.190 nan 0.000 0.482 335 S N 4.151 119.897 115.700 0.077 0.000 2.589 335 S HA 0.171 4.629 4.470 -0.019 0.000 0.265 335 S C 0.878 175.560 174.600 0.136 0.000 1.342 335 S CA -0.574 57.673 58.200 0.078 0.000 1.005 335 S CB 0.602 63.836 63.200 0.057 0.000 0.909 335 S HN 0.528 nan 8.310 nan 0.000 0.555 336 L N 1.971 123.259 121.223 0.108 0.000 2.478 336 L HA 0.263 4.591 4.340 -0.019 0.000 0.223 336 L C 1.348 178.311 176.870 0.155 0.000 1.140 336 L CA 0.920 55.849 54.840 0.149 0.000 0.842 336 L CB -0.997 41.113 42.059 0.085 0.000 0.953 336 L HN 0.755 nan 8.230 nan 0.000 0.452 337 E N 0.760 121.004 120.200 0.072 0.000 2.417 337 E HA 0.124 4.463 4.350 -0.019 0.000 0.261 337 E C 0.061 176.495 176.600 -0.278 0.000 1.000 337 E CA -0.145 56.227 56.400 -0.046 0.000 0.919 337 E CB 0.643 30.317 29.700 -0.044 0.000 0.955 337 E HN 0.255 nan 8.360 nan 0.000 0.455 338 A N 6.208 128.759 122.820 -0.447 0.000 2.666 338 A HA 0.166 4.474 4.320 -0.019 0.000 0.301 338 A C -0.519 176.795 177.584 -0.451 0.000 1.470 338 A CA -0.072 51.399 52.037 -0.942 0.000 1.159 338 A CB -0.307 18.421 19.000 -0.452 0.000 1.116 338 A HN 0.557 nan 8.150 nan 0.000 0.548 339 K N 2.454 122.548 120.400 -0.510 0.000 2.527 339 K HA 0.579 4.887 4.320 -0.019 0.000 0.260 339 K C -2.875 173.455 176.600 -0.450 0.000 0.937 339 K CA -1.758 54.257 56.287 -0.454 0.000 0.826 339 K CB 2.272 34.617 32.500 -0.258 0.000 1.359 339 K HN 0.104 nan 8.250 nan 0.000 0.434 340 P HA -0.106 nan 4.420 nan 0.000 0.220 340 P C 0.214 177.438 177.300 -0.127 0.000 1.152 340 P CA 0.469 63.285 63.100 -0.474 0.000 0.812 340 P CB 0.235 31.554 31.700 -0.636 0.000 0.792 341 L N 1.333 122.466 121.223 -0.151 0.000 2.260 341 L HA 0.256 4.585 4.340 -0.019 0.000 0.289 341 L C -0.349 176.502 176.870 -0.031 0.000 1.057 341 L CA -0.345 54.448 54.840 -0.077 0.000 0.811 341 L CB -0.137 41.865 42.059 -0.094 0.000 1.184 341 L HN -0.179 nan 8.230 nan 0.000 0.429 342 L N 5.889 127.105 121.223 -0.012 0.000 2.297 342 L HA 0.443 4.772 4.340 -0.019 0.000 0.277 342 L C -0.073 176.766 176.870 -0.052 0.000 1.040 342 L CA -0.367 54.471 54.840 -0.004 0.000 0.867 342 L CB 0.602 42.672 42.059 0.018 0.000 1.244 342 L HN 0.592 nan 8.230 nan 0.000 0.433 343 E N 4.163 124.333 120.200 -0.051 0.000 2.227 343 E HA 0.453 4.792 4.350 -0.019 0.000 0.282 343 E C -0.825 175.735 176.600 -0.066 0.000 1.015 343 E CA -0.535 55.822 56.400 -0.073 0.000 0.823 343 E CB 1.899 31.568 29.700 -0.053 0.000 1.081 343 E HN 0.456 nan 8.360 nan 0.000 0.396 344 L N 2.682 123.839 121.223 -0.110 0.000 2.275 344 L HA 0.375 4.703 4.340 -0.019 0.000 0.288 344 L C 1.005 177.914 176.870 0.065 0.000 1.046 344 L CA -0.693 54.112 54.840 -0.058 0.000 0.805 344 L CB 1.106 43.033 42.059 -0.221 0.000 1.193 344 L HN 0.641 nan 8.230 nan 0.000 0.426 345 G N 1.484 110.352 108.800 0.113 0.000 2.486 345 G HA2 0.092 4.040 3.960 -0.019 0.000 0.272 345 G HA3 0.092 4.040 3.960 -0.019 0.000 0.272 345 G C 0.455 175.471 174.900 0.193 0.000 1.426 345 G CA -0.252 44.920 45.100 0.121 0.000 1.058 345 G HN 0.684 nan 8.290 nan 0.000 0.531 346 E N -0.196 120.085 120.200 0.135 0.000 2.476 346 E HA 0.250 4.588 4.350 -0.019 0.000 0.196 346 E C 1.132 177.778 176.600 0.077 0.000 1.029 346 E CA -0.164 56.307 56.400 0.119 0.000 0.896 346 E CB 0.469 30.220 29.700 0.085 0.000 1.012 346 E HN 0.456 nan 8.360 nan 0.000 0.475 347 A N 1.530 124.402 122.820 0.086 0.000 2.511 347 A HA 0.411 4.720 4.320 -0.019 0.000 0.242 347 A C 0.629 178.236 177.584 0.038 0.000 1.069 347 A CA 0.195 52.266 52.037 0.057 0.000 0.763 347 A CB 0.255 19.291 19.000 0.060 0.000 1.001 347 A HN 0.183 nan 8.150 nan 0.000 0.498 348 A N 2.301 125.129 122.820 0.013 0.000 2.483 348 A HA 0.548 4.856 4.320 -0.019 0.000 0.238 348 A C 1.571 179.137 177.584 -0.031 0.000 1.070 348 A CA 0.811 52.840 52.037 -0.013 0.000 0.770 348 A CB -0.704 18.295 19.000 -0.002 0.000 1.008 348 A HN 2.905 nan 8.150 nan 0.000 0.497 349 G N -0.040 108.716 108.800 -0.072 0.000 2.583 349 G HA2 -0.276 3.672 3.960 -0.019 0.000 0.292 349 G HA3 -0.276 3.672 3.960 -0.019 0.000 0.292 349 G C 0.707 175.476 174.900 -0.218 0.000 1.203 349 G CA 0.630 45.664 45.100 -0.110 0.000 0.987 349 G HN 1.204 nan 8.290 nan 0.000 0.554 350 L N 2.151 123.285 121.223 -0.149 0.000 2.558 350 L HA 0.397 4.725 4.340 -0.019 0.000 0.225 350 L C 2.266 179.132 176.870 -0.006 0.000 1.128 350 L CA 0.869 55.614 54.840 -0.158 0.000 0.868 350 L CB -0.286 41.739 42.059 -0.056 0.000 1.006 350 L HN 1.955 nan 8.230 nan 0.000 0.454 351 G N 1.398 110.201 108.800 0.005 0.000 2.221 351 G HA2 -0.287 3.661 3.960 -0.019 0.000 0.265 351 G HA3 -0.287 3.661 3.960 -0.019 0.000 0.265 351 G C 0.080 174.972 174.900 -0.013 0.000 1.041 351 G CA 0.111 45.227 45.100 0.028 0.000 0.807 351 G HN 0.316 nan 8.290 nan 0.000 0.502 352 I N 0.823 121.355 120.570 -0.062 0.000 2.460 352 I HA 0.635 4.793 4.170 -0.019 0.000 0.298 352 I C 0.683 176.629 176.117 -0.286 0.000 0.989 352 I CA -0.214 60.951 61.300 -0.226 0.000 1.173 352 I CB 2.019 39.796 38.000 -0.371 0.000 1.338 352 I HN 0.370 nan 8.210 nan 0.000 0.456 353 S N 0.000 115.510 115.700 -0.317 0.000 2.498 353 S HA 0.000 4.459 4.470 -0.019 0.000 0.327 353 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 353 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517