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 3jva_1_F 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 GISH 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 K N 4.447 124.847 120.400 -0.000 0.000 2.501 2 K HA 0.611 4.931 4.320 0.001 0.000 0.252 2 K C -1.315 175.263 176.600 -0.037 0.000 0.934 2 K CA -0.900 55.376 56.287 -0.018 0.000 0.797 2 K CB 2.137 34.628 32.500 -0.016 0.000 1.270 2 K HN 0.673 nan 8.250 nan 0.000 0.431 3 I N 3.238 123.775 120.570 -0.055 0.000 2.598 3 I HA -0.042 4.128 4.170 0.001 0.000 0.284 3 I C 1.394 177.472 176.117 -0.064 0.000 1.140 3 I CA 0.136 61.392 61.300 -0.073 0.000 1.420 3 I CB 0.739 38.684 38.000 -0.092 0.000 1.387 3 I HN 0.847 nan 8.210 nan 0.000 0.553 4 K N 4.505 124.866 120.400 -0.066 0.000 2.214 4 K HA 0.075 4.395 4.320 0.001 0.000 0.201 4 K C 0.451 177.001 176.600 -0.083 0.000 1.049 4 K CA 0.610 56.865 56.287 -0.054 0.000 0.978 4 K CB 0.489 32.972 32.500 -0.028 0.000 0.842 4 K HN 0.590 nan 8.250 nan 0.000 0.474 5 Q N -0.291 119.424 119.800 -0.142 0.000 2.472 5 Q HA 0.344 4.685 4.340 0.001 0.000 0.281 5 Q C -2.147 173.602 176.000 -0.418 0.000 0.997 5 Q CA -0.719 54.928 55.803 -0.260 0.000 0.828 5 Q CB 2.569 31.144 28.738 -0.273 0.000 1.443 5 Q HN -0.030 nan 8.270 nan 0.000 0.390 6 V N 3.331 122.985 119.914 -0.434 0.000 2.407 6 V HA 0.509 4.629 4.120 0.001 0.000 0.291 6 V C -1.102 174.759 176.094 -0.389 0.000 1.018 6 V CA -0.646 61.441 62.300 -0.355 0.000 0.842 6 V CB 1.299 33.025 31.823 -0.161 0.000 0.996 6 V HN 0.805 nan 8.190 nan 0.000 0.426 7 H N 2.588 121.645 119.070 -0.023 0.000 2.457 7 H HA 0.776 5.332 4.556 0.001 0.000 0.335 7 H C -0.500 174.829 175.328 0.001 0.000 1.115 7 H CA -0.701 55.343 56.048 -0.008 0.000 1.219 7 H CB 2.227 31.990 29.762 0.001 0.000 1.471 7 H HN 0.479 nan 8.280 nan 0.000 0.491 8 V N 3.599 123.582 119.914 0.114 0.000 2.876 8 V HA 0.657 4.777 4.120 0.001 0.000 0.312 8 V C -1.034 175.098 176.094 0.063 0.000 1.085 8 V CA -0.686 61.656 62.300 0.070 0.000 0.945 8 V CB 1.701 33.540 31.823 0.027 0.000 1.017 8 V HN 1.021 nan 8.190 nan 0.000 0.428 9 R N 4.749 125.283 120.500 0.057 0.000 2.799 9 R HA 0.923 5.263 4.340 0.001 0.000 0.270 9 R C -0.984 175.336 176.300 0.032 0.000 1.010 9 R CA -0.470 55.656 56.100 0.044 0.000 0.916 9 R CB 1.941 32.273 30.300 0.053 0.000 1.228 9 R HN 0.899 nan 8.270 nan 0.000 0.469 10 A N 0.758 123.592 122.820 0.023 0.000 2.293 10 A HA 0.569 4.890 4.320 0.001 0.000 0.302 10 A C -0.579 177.017 177.584 0.021 0.000 1.119 10 A CA -0.471 51.576 52.037 0.017 0.000 0.823 10 A CB 1.317 20.324 19.000 0.012 0.000 1.097 10 A HN 0.632 nan 8.150 nan 0.000 0.491 11 S N 0.564 116.274 115.700 0.018 0.000 2.594 11 S HA 0.583 5.053 4.470 0.001 0.000 0.296 11 S C -1.107 173.501 174.600 0.013 0.000 1.124 11 S CA -0.703 57.507 58.200 0.017 0.000 1.011 11 S CB 0.521 63.732 63.200 0.018 0.000 1.016 11 S HN 0.577 nan 8.310 nan 0.000 0.485 12 K N 4.585 124.993 120.400 0.013 0.000 2.579 12 K HA 0.528 4.849 4.320 0.001 0.000 0.250 12 K C -1.256 175.352 176.600 0.012 0.000 0.952 12 K CA -0.688 55.607 56.287 0.014 0.000 0.857 12 K CB 1.400 33.909 32.500 0.015 0.000 1.123 12 K HN 0.478 nan 8.250 nan 0.000 0.433 13 I N 2.911 123.488 120.570 0.012 0.000 2.418 13 I HA 0.246 4.417 4.170 0.001 0.000 0.287 13 I C 0.100 176.226 176.117 0.015 0.000 1.008 13 I CA -0.817 60.490 61.300 0.011 0.000 1.104 13 I CB 1.629 39.632 38.000 0.005 0.000 1.264 13 I HN 0.544 nan 8.210 nan 0.000 0.438 14 K N 6.153 126.562 120.400 0.016 0.000 2.382 14 K HA 0.336 4.657 4.320 0.001 0.000 0.275 14 K C -0.801 175.812 176.600 0.021 0.000 1.009 14 K CA -0.275 56.024 56.287 0.020 0.000 0.970 14 K CB 0.749 33.260 32.500 0.018 0.000 0.934 14 K HN 0.491 nan 8.250 nan 0.000 0.479 15 L N 4.942 126.181 121.223 0.026 0.000 2.334 15 L HA 0.187 4.527 4.340 0.001 0.000 0.277 15 L C 1.330 178.217 176.870 0.028 0.000 1.075 15 L CA -0.410 54.446 54.840 0.027 0.000 0.804 15 L CB 1.301 43.381 42.059 0.036 0.000 1.174 15 L HN 0.734 nan 8.230 nan 0.000 0.438 16 K N 0.781 121.198 120.400 0.028 0.000 2.097 16 K HA -0.102 4.218 4.320 0.001 0.000 0.206 16 K C 0.089 176.706 176.600 0.028 0.000 1.049 16 K CA 1.229 57.533 56.287 0.028 0.000 0.933 16 K CB 0.113 32.631 32.500 0.031 0.000 0.717 16 K HN 0.384 nan 8.250 nan 0.000 0.442 17 E N 0.487 120.707 120.200 0.034 0.000 2.246 17 E HA 0.080 4.431 4.350 0.001 0.000 0.266 17 E C -1.309 175.331 176.600 0.065 0.000 0.880 17 E CA -0.492 55.933 56.400 0.042 0.000 0.762 17 E CB 1.455 31.179 29.700 0.040 0.000 1.180 17 E HN 0.106 nan 8.360 nan 0.000 0.416 18 T N 0.786 115.377 114.554 0.062 0.000 2.932 18 T HA 0.227 4.578 4.350 0.001 0.000 0.312 18 T C -0.018 174.768 174.700 0.144 0.000 1.071 18 T CA -0.403 61.747 62.100 0.082 0.000 1.128 18 T CB 0.222 69.114 68.868 0.040 0.000 0.984 18 T HN 0.292 nan 8.240 nan 0.000 0.549 19 F N 3.462 123.395 119.950 -0.029 0.000 2.411 19 F HA 0.464 4.992 4.527 0.001 0.000 0.352 19 F C 0.460 176.208 175.800 -0.086 0.000 1.123 19 F CA -1.165 56.805 58.000 -0.051 0.000 1.044 19 F CB 1.087 40.064 39.000 -0.037 0.000 1.135 19 F HN 0.884 nan 8.300 nan 0.000 0.461 20 T N 6.572 120.788 114.554 -0.564 0.000 2.771 20 T HA 0.659 5.009 4.350 0.001 0.000 0.291 20 T C 0.049 174.213 174.700 -0.893 0.000 0.954 20 T CA -0.545 61.224 62.100 -0.551 0.000 1.045 20 T CB 0.619 69.293 68.868 -0.324 0.000 0.917 20 T HN 0.622 nan 8.240 nan 0.000 0.484 21 I N -0.443 119.722 120.570 -0.675 0.000 3.264 21 I HA 0.860 5.031 4.170 0.001 0.000 0.309 21 I C 0.132 176.015 176.117 -0.390 0.000 1.099 21 I CA -2.177 58.708 61.300 -0.693 0.000 0.989 21 I CB 1.448 38.939 38.000 -0.848 0.000 1.250 21 I HN 0.693 nan 8.210 nan 0.000 0.478 22 A N 2.672 125.305 122.820 -0.310 0.000 2.522 22 A HA 0.381 4.702 4.320 0.001 0.000 0.256 22 A C 0.807 178.316 177.584 -0.125 0.000 1.086 22 A CA -0.030 51.904 52.037 -0.171 0.000 0.763 22 A CB -0.712 18.224 19.000 -0.106 0.000 1.024 22 A HN 0.983 nan 8.150 nan 0.000 0.502 23 L N 0.300 121.462 121.223 -0.101 0.000 4.625 23 L HA -0.295 4.045 4.340 0.001 0.000 0.428 23 L C 0.856 177.683 176.870 -0.071 0.000 1.129 23 L CA 0.763 55.562 54.840 -0.068 0.000 0.978 23 L CB -1.931 40.105 42.059 -0.039 0.000 2.043 23 L HN 1.264 nan 8.230 nan 0.000 0.847 24 G N -1.309 107.424 108.800 -0.110 0.000 2.490 24 G HA2 0.660 4.621 3.960 0.001 0.000 0.308 24 G HA3 0.660 4.621 3.960 0.001 0.000 0.308 24 G C -0.880 173.934 174.900 -0.144 0.000 1.286 24 G CA 0.329 45.371 45.100 -0.097 0.000 0.825 24 G HN 0.224 nan 8.290 nan 0.000 0.479 25 T N -2.367 112.127 114.554 -0.101 0.000 2.843 25 T HA 0.701 5.052 4.350 0.001 0.000 0.302 25 T C -1.374 173.314 174.700 -0.020 0.000 1.232 25 T CA -0.760 61.278 62.100 -0.105 0.000 1.009 25 T CB 2.011 70.836 68.868 -0.071 0.000 1.254 25 T HN 0.706 nan 8.240 nan 0.000 0.504 26 I N 1.697 122.290 120.570 0.038 0.000 2.418 26 I HA 0.405 4.575 4.170 0.001 0.000 0.287 26 I C 0.532 176.714 176.117 0.108 0.000 1.008 26 I CA -0.541 60.832 61.300 0.120 0.000 1.104 26 I CB 1.540 39.691 38.000 0.252 0.000 1.264 26 I HN 0.944 nan 8.210 nan 0.000 0.438 27 E N 2.484 122.729 120.200 0.075 0.000 2.490 27 E HA 0.128 4.478 4.350 0.001 0.000 0.209 27 E C 0.284 176.915 176.600 0.052 0.000 0.971 27 E CA 0.103 56.538 56.400 0.057 0.000 0.988 27 E CB 1.173 30.895 29.700 0.037 0.000 1.029 27 E HN 0.477 nan 8.360 nan 0.000 0.496 28 S N 0.029 115.763 115.700 0.056 0.000 2.546 28 S HA 0.625 5.096 4.470 0.001 0.000 0.274 28 S C -1.550 173.078 174.600 0.047 0.000 1.121 28 S CA -0.652 57.574 58.200 0.043 0.000 0.887 28 S CB 1.633 64.853 63.200 0.034 0.000 1.094 28 S HN 0.104 nan 8.310 nan 0.000 0.474 29 A N 3.189 126.027 122.820 0.030 0.000 2.366 29 A HA 0.547 4.868 4.320 0.001 0.000 0.322 29 A C -1.071 176.524 177.584 0.018 0.000 1.397 29 A CA -0.458 51.592 52.037 0.021 0.000 0.984 29 A CB -0.094 18.905 19.000 -0.000 0.000 1.149 29 A HN 0.692 nan 8.150 nan 0.000 0.540 30 D N 2.392 122.807 120.400 0.025 0.000 2.392 30 D HA 0.473 5.113 4.640 0.001 0.000 0.228 30 D C 0.161 176.467 176.300 0.011 0.000 1.074 30 D CA 0.213 54.224 54.000 0.019 0.000 0.838 30 D CB 1.533 42.349 40.800 0.026 0.000 1.067 30 D HN 0.534 nan 8.370 nan 0.000 0.511 31 S N 0.122 115.826 115.700 0.005 0.000 2.740 31 S HA 0.876 5.347 4.470 0.001 0.000 0.300 31 S C -0.628 173.974 174.600 0.004 0.000 1.147 31 S CA -1.058 57.141 58.200 -0.001 0.000 0.871 31 S CB 1.848 65.044 63.200 -0.006 0.000 1.173 31 S HN 0.330 nan 8.310 nan 0.000 0.510 32 A N 0.592 123.413 122.820 0.002 0.000 2.304 32 A HA 0.770 5.090 4.320 0.001 0.000 0.323 32 A C -0.611 176.988 177.584 0.025 0.000 1.195 32 A CA -0.800 51.243 52.037 0.009 0.000 0.826 32 A CB -0.036 18.962 19.000 -0.004 0.000 1.184 32 A HN 0.767 nan 8.150 nan 0.000 0.496 33 I N 3.088 123.684 120.570 0.043 0.000 2.406 33 I HA 0.391 4.562 4.170 0.001 0.000 0.290 33 I C -0.700 175.470 176.117 0.088 0.000 0.999 33 I CA -0.734 60.609 61.300 0.072 0.000 1.124 33 I CB 1.946 39.998 38.000 0.088 0.000 1.289 33 I HN 0.331 nan 8.210 nan 0.000 0.441 34 V N 5.772 125.740 119.914 0.090 0.000 2.667 34 V HA 0.427 4.548 4.120 0.001 0.000 0.308 34 V C -0.326 175.803 176.094 0.059 0.000 1.048 34 V CA -0.685 61.656 62.300 0.068 0.000 0.928 34 V CB 2.038 33.879 31.823 0.030 0.000 1.004 34 V HN 0.670 nan 8.190 nan 0.000 0.444 35 E N 3.720 123.937 120.200 0.029 0.000 2.216 35 E HA 0.510 4.860 4.350 0.001 0.000 0.260 35 E C -1.321 175.232 176.600 -0.077 0.000 0.880 35 E CA -0.404 55.941 56.400 -0.092 0.000 0.765 35 E CB 2.418 32.120 29.700 0.004 0.000 1.174 35 E HN 0.526 nan 8.360 nan 0.000 0.417 36 I N 2.722 123.192 120.570 -0.166 0.000 2.321 36 I HA 0.162 4.332 4.170 0.001 0.000 0.291 36 I C 0.207 176.238 176.117 -0.143 0.000 0.998 36 I CA -0.328 60.879 61.300 -0.156 0.000 1.227 36 I CB 1.086 38.995 38.000 -0.152 0.000 1.368 36 I HN 0.485 nan 8.210 nan 0.000 0.466 37 E N 5.932 126.067 120.200 -0.108 0.000 2.175 37 E HA 0.361 4.712 4.350 0.001 0.000 0.278 37 E C -0.524 176.039 176.600 -0.061 0.000 0.969 37 E CA -0.598 55.773 56.400 -0.048 0.000 0.796 37 E CB 1.385 31.128 29.700 0.072 0.000 1.104 37 E HN 0.666 nan 8.360 nan 0.000 0.395 38 T N 1.361 115.884 114.554 -0.051 0.000 2.927 38 T HA 0.216 4.566 4.350 0.001 0.000 0.281 38 T C 1.016 175.704 174.700 -0.021 0.000 0.998 38 T CA -0.782 61.292 62.100 -0.042 0.000 1.019 38 T CB 1.347 70.191 68.868 -0.040 0.000 1.061 38 T HN 0.449 nan 8.240 nan 0.000 0.518 39 E N 0.779 120.969 120.200 -0.017 0.000 2.153 39 E HA -0.162 4.188 4.350 0.001 0.000 0.194 39 E C 1.971 178.570 176.600 -0.002 0.000 0.988 39 E CA 1.584 57.979 56.400 -0.008 0.000 0.811 39 E CB -0.122 29.573 29.700 -0.008 0.000 0.746 39 E HN 0.964 nan 8.360 nan 0.000 0.466 40 E N -0.533 119.666 120.200 -0.002 0.000 2.482 40 E HA 0.041 4.391 4.350 0.001 0.000 0.196 40 E C 1.175 177.777 176.600 0.004 0.000 1.047 40 E CA 0.704 57.105 56.400 0.003 0.000 0.869 40 E CB 0.131 29.834 29.700 0.006 0.000 0.836 40 E HN 0.196 nan 8.360 nan 0.000 0.520 41 G N 1.079 109.880 108.800 0.001 0.000 2.201 41 G HA2 -0.234 3.726 3.960 0.001 0.000 0.212 41 G HA3 -0.234 3.726 3.960 0.001 0.000 0.212 41 G C 0.168 175.065 174.900 -0.004 0.000 0.994 41 G CA 0.014 45.117 45.100 0.005 0.000 0.644 41 G HN 0.178 nan 8.290 nan 0.000 0.508 42 L N 0.859 122.073 121.223 -0.016 0.000 2.426 42 L HA 0.636 4.976 4.340 0.001 0.000 0.271 42 L C 0.553 177.382 176.870 -0.069 0.000 1.169 42 L CA -0.478 54.342 54.840 -0.033 0.000 0.836 42 L CB 1.530 43.571 42.059 -0.030 0.000 1.112 42 L HN 0.090 nan 8.230 nan 0.000 0.465 43 V N 2.273 122.121 119.914 -0.110 0.000 2.656 43 V HA 0.841 4.962 4.120 0.001 0.000 0.307 43 V C -0.059 175.842 176.094 -0.321 0.000 1.051 43 V CA -0.150 62.020 62.300 -0.217 0.000 0.893 43 V CB 1.882 33.547 31.823 -0.264 0.000 0.999 43 V HN 0.771 nan 8.190 nan 0.000 0.426 44 G N 4.666 113.254 108.800 -0.352 0.000 2.420 44 G HA2 0.643 4.603 3.960 0.001 0.000 0.331 44 G HA3 0.643 4.603 3.960 0.001 0.000 0.331 44 G C -1.833 172.812 174.900 -0.425 0.000 1.168 44 G CA -0.499 44.422 45.100 -0.298 0.000 0.936 44 G HN 0.663 nan 8.290 nan 0.000 0.479 45 Y N 0.040 120.311 120.300 -0.048 0.000 2.360 45 Y HA 0.665 5.215 4.550 0.001 0.000 0.337 45 Y C 0.844 176.731 175.900 -0.021 0.000 1.039 45 Y CA -0.183 57.897 58.100 -0.032 0.000 1.109 45 Y CB 2.602 41.037 38.460 -0.042 0.000 1.201 45 Y HN 0.765 nan 8.280 nan 0.000 0.458 46 G N 1.247 110.128 108.800 0.135 0.000 2.672 46 G HA2 0.607 4.568 3.960 0.001 0.000 0.292 46 G HA3 0.607 4.568 3.960 0.001 0.000 0.292 46 G C -1.980 172.966 174.900 0.075 0.000 1.375 46 G CA -0.817 44.332 45.100 0.081 0.000 0.890 46 G HN 0.518 nan 8.290 nan 0.000 0.476 47 E N -0.717 119.511 120.200 0.047 0.000 2.331 47 E HA 0.589 4.939 4.350 0.001 0.000 0.275 47 E C -0.692 175.916 176.600 0.013 0.000 0.895 47 E CA -1.046 55.373 56.400 0.030 0.000 0.753 47 E CB 2.036 31.747 29.700 0.018 0.000 1.216 47 E HN 0.750 nan 8.360 nan 0.000 0.434 48 G N 1.854 110.657 108.800 0.004 0.000 2.588 48 G HA2 0.531 4.491 3.960 0.001 0.000 0.312 48 G HA3 0.531 4.491 3.960 0.001 0.000 0.312 48 G C -0.357 174.527 174.900 -0.027 0.000 1.257 48 G CA -0.515 44.578 45.100 -0.012 0.000 0.994 48 G HN 0.429 nan 8.290 nan 0.000 0.498 49 G N 4.292 113.068 108.800 -0.041 0.000 2.356 49 G HA2 0.620 4.580 3.960 0.001 0.000 0.312 49 G HA3 0.620 4.580 3.960 0.001 0.000 0.312 49 G C -1.978 172.878 174.900 -0.074 0.000 1.096 49 G CA -1.112 43.957 45.100 -0.052 0.000 0.950 49 G HN 0.475 nan 8.290 nan 0.000 0.428 50 P HA 0.377 nan 4.420 nan 0.000 0.275 50 P C 0.293 177.508 177.300 -0.140 0.000 1.270 50 P CA -0.210 62.839 63.100 -0.084 0.000 0.791 50 P CB 1.466 33.136 31.700 -0.050 0.000 1.089 51 G N -0.004 108.673 108.800 -0.206 0.000 3.876 51 G HA2 0.061 4.022 3.960 0.001 0.000 0.249 51 G HA3 0.061 4.022 3.960 0.001 0.000 0.249 51 G C 0.394 175.013 174.900 -0.468 0.000 3.894 51 G CA -0.341 44.475 45.100 -0.474 0.000 0.527 51 G HN 0.522 nan 8.290 nan 0.000 0.244 52 I N 0.986 121.399 120.570 -0.263 0.000 2.248 52 I HA -0.175 3.995 4.170 0.001 0.000 0.248 52 I C 2.385 178.475 176.117 -0.044 0.000 1.107 52 I CA 1.937 63.192 61.300 -0.074 0.000 1.373 52 I CB 0.083 38.116 38.000 0.055 0.000 1.055 52 I HN 0.522 nan 8.210 nan 0.000 0.418 53 F N -0.567 119.433 119.950 0.083 0.000 2.748 53 F HA 0.134 4.661 4.527 0.001 0.000 0.299 53 F C 1.689 177.550 175.800 0.103 0.000 1.154 53 F CA 0.577 58.625 58.000 0.079 0.000 1.446 53 F CB -0.761 38.277 39.000 0.064 0.000 1.112 53 F HN -0.031 nan 8.300 nan 0.000 0.584 54 I N 0.080 120.518 120.570 -0.220 0.000 3.366 54 I HA -0.029 4.141 4.170 0.001 0.000 0.267 54 I C 2.094 178.316 176.117 0.175 0.000 1.149 54 I CA 1.139 62.437 61.300 -0.004 0.000 1.436 54 I CB 0.011 37.923 38.000 -0.147 0.000 1.379 54 I HN 0.213 nan 8.210 nan 0.000 0.460 55 T N -2.871 111.739 114.554 0.093 0.000 2.985 55 T HA 0.342 4.692 4.350 0.001 0.000 0.254 55 T C 1.510 176.402 174.700 0.321 0.000 1.021 55 T CA 0.570 62.882 62.100 0.352 0.000 0.957 55 T CB 1.025 70.004 68.868 0.185 0.000 1.047 55 T HN 0.460 nan 8.240 nan 0.000 0.511 56 G N 1.592 110.477 108.800 0.141 0.000 2.199 56 G HA2 -0.225 3.735 3.960 0.001 0.000 0.254 56 G HA3 -0.225 3.735 3.960 0.001 0.000 0.254 56 G C -0.110 174.845 174.900 0.091 0.000 0.982 56 G CA -0.009 45.170 45.100 0.131 0.000 0.632 56 G HN 0.589 nan 8.290 nan 0.000 0.529 57 E N 2.002 122.233 120.200 0.051 0.000 2.366 57 E HA 0.384 4.734 4.350 0.001 0.000 0.266 57 E C 0.884 177.469 176.600 -0.024 0.000 1.015 57 E CA 0.956 57.352 56.400 -0.008 0.000 0.906 57 E CB 0.966 30.629 29.700 -0.063 0.000 0.979 57 E HN 0.641 nan 8.360 nan 0.000 0.443 58 T N -0.525 114.021 114.554 -0.014 0.000 2.950 58 T HA 0.282 4.633 4.350 0.001 0.000 0.288 58 T C 0.935 175.624 174.700 -0.019 0.000 1.035 58 T CA -0.913 61.182 62.100 -0.007 0.000 1.028 58 T CB 1.284 70.156 68.868 0.007 0.000 1.109 58 T HN 0.254 nan 8.240 nan 0.000 0.514 59 L N 1.718 122.935 121.223 -0.010 0.000 2.056 59 L HA 0.189 4.529 4.340 0.001 0.000 0.207 59 L C 2.710 179.568 176.870 -0.020 0.000 1.078 59 L CA 2.369 57.201 54.840 -0.014 0.000 0.749 59 L CB -1.423 40.635 42.059 -0.001 0.000 0.901 59 L HN 0.940 nan 8.230 nan 0.000 0.433 60 A N -0.502 122.310 122.820 -0.014 0.000 1.877 60 A HA -0.077 4.243 4.320 0.001 0.000 0.216 60 A C 2.335 179.899 177.584 -0.034 0.000 1.186 60 A CA 1.621 53.647 52.037 -0.019 0.000 0.620 60 A CB -1.605 17.389 19.000 -0.010 0.000 0.822 60 A HN 0.519 nan 8.150 nan 0.000 0.443 61 G N -1.408 107.372 108.800 -0.034 0.000 2.408 61 G HA2 -0.106 3.854 3.960 0.001 0.000 0.217 61 G HA3 -0.106 3.854 3.960 0.001 0.000 0.217 61 G C 1.555 176.404 174.900 -0.086 0.000 1.150 61 G CA 1.603 46.673 45.100 -0.051 0.000 0.776 61 G HN 0.432 nan 8.290 nan 0.000 0.542 62 T N 1.377 115.885 114.554 -0.076 0.000 2.777 62 T HA -0.018 4.332 4.350 0.001 0.000 0.266 62 T C 2.434 177.071 174.700 -0.105 0.000 1.040 62 T CA 0.821 62.863 62.100 -0.096 0.000 1.141 62 T CB -0.191 68.637 68.868 -0.067 0.000 0.868 62 T HN 0.143 nan 8.240 nan 0.000 0.444 63 L N 0.700 121.879 121.223 -0.074 0.000 2.017 63 L HA -0.122 4.218 4.340 0.001 0.000 0.208 63 L C 2.796 179.610 176.870 -0.094 0.000 1.073 63 L CA 1.604 56.405 54.840 -0.065 0.000 0.745 63 L CB -0.510 41.526 42.059 -0.038 0.000 0.894 63 L HN 0.358 nan 8.230 nan 0.000 0.432 64 E N -0.280 119.861 120.200 -0.100 0.000 2.077 64 E HA -0.214 4.137 4.350 0.001 0.000 0.193 64 E C 1.960 178.442 176.600 -0.196 0.000 0.989 64 E CA 1.899 58.230 56.400 -0.115 0.000 0.800 64 E CB 0.069 29.714 29.700 -0.091 0.000 0.746 64 E HN 0.382 nan 8.360 nan 0.000 0.452 65 T N 1.124 115.511 114.554 -0.278 0.000 2.777 65 T HA -0.091 4.259 4.350 0.001 0.000 0.266 65 T C 1.890 176.160 174.700 -0.717 0.000 1.040 65 T CA 1.245 63.020 62.100 -0.542 0.000 1.141 65 T CB -0.183 68.328 68.868 -0.594 0.000 0.868 65 T HN 0.190 nan 8.240 nan 0.000 0.444 66 I N 1.095 121.422 120.570 -0.405 0.000 2.208 66 I HA -0.165 4.005 4.170 0.001 0.000 0.245 66 I C 2.724 178.766 176.117 -0.125 0.000 1.097 66 I CA 1.162 62.338 61.300 -0.206 0.000 1.363 66 I CB -0.338 37.619 38.000 -0.072 0.000 1.051 66 I HN 0.196 nan 8.210 nan 0.000 0.413 67 E N 0.723 120.845 120.200 -0.130 0.000 2.077 67 E HA -0.185 4.165 4.350 0.001 0.000 0.193 67 E C 2.364 178.923 176.600 -0.069 0.000 0.989 67 E CA 1.185 57.539 56.400 -0.077 0.000 0.800 67 E CB -0.257 29.403 29.700 -0.067 0.000 0.746 67 E HN 0.527 nan 8.360 nan 0.000 0.452 68 L N -0.033 121.112 121.223 -0.130 0.000 2.027 68 L HA -0.162 4.179 4.340 0.001 0.000 0.206 68 L C 2.511 179.424 176.870 0.071 0.000 1.074 68 L CA 0.918 55.716 54.840 -0.071 0.000 0.745 68 L CB -0.464 41.512 42.059 -0.139 0.000 0.898 68 L HN 0.042 nan 8.230 nan 0.000 0.433 69 F N 0.554 120.472 119.950 -0.054 0.000 2.102 69 F HA -0.109 4.419 4.527 0.001 0.000 0.298 69 F C 2.557 178.310 175.800 -0.080 0.000 1.105 69 F CA 0.990 58.948 58.000 -0.071 0.000 1.239 69 F CB -1.768 37.181 39.000 -0.085 0.000 0.991 69 F HN 0.027 nan 8.300 nan 0.000 0.474 70 G N -0.976 107.898 108.800 0.124 0.000 2.476 70 G HA2 -0.318 3.643 3.960 0.001 0.000 0.218 70 G HA3 -0.318 3.643 3.960 0.001 0.000 0.218 70 G C 1.584 176.475 174.900 -0.014 0.000 1.164 70 G CA 0.912 46.022 45.100 0.016 0.000 0.768 70 G HN 0.277 nan 8.290 nan 0.000 0.560 71 Q N 0.113 119.911 119.800 -0.004 0.000 2.230 71 Q HA 0.267 4.608 4.340 0.001 0.000 0.202 71 Q C 2.621 178.617 176.000 -0.006 0.000 0.963 71 Q CA 1.266 57.060 55.803 -0.014 0.000 0.866 71 Q CB -0.349 28.383 28.738 -0.011 0.000 0.931 71 Q HN 0.439 nan 8.270 nan 0.000 0.452 72 A N 0.071 122.901 122.820 0.016 0.000 2.067 72 A HA 0.014 4.334 4.320 0.001 0.000 0.217 72 A C 1.677 179.247 177.584 -0.023 0.000 1.156 72 A CA 0.937 52.979 52.037 0.008 0.000 0.683 72 A CB -0.538 18.487 19.000 0.041 0.000 0.808 72 A HN 0.525 nan 8.150 nan 0.000 0.455 73 I N -3.466 117.082 120.570 -0.036 0.000 3.956 73 I HA 0.360 4.531 4.170 0.001 0.000 0.333 73 I C -0.024 176.054 176.117 -0.065 0.000 1.302 73 I CA -0.430 60.829 61.300 -0.067 0.000 1.122 73 I CB -0.064 37.876 38.000 -0.100 0.000 1.013 73 I HN -0.042 nan 8.210 nan 0.000 0.405 74 I N 3.429 123.966 120.570 -0.055 0.000 2.683 74 I HA 0.116 4.286 4.170 0.001 0.000 0.286 74 I C 1.516 177.605 176.117 -0.047 0.000 1.175 74 I CA 1.525 62.791 61.300 -0.056 0.000 1.429 74 I CB 0.488 38.458 38.000 -0.050 0.000 1.371 74 I HN 0.575 nan 8.210 nan 0.000 0.569 75 G N 5.158 113.931 108.800 -0.046 0.000 2.213 75 G HA2 -0.225 3.735 3.960 0.001 0.000 0.236 75 G HA3 -0.225 3.735 3.960 0.001 0.000 0.236 75 G C 0.140 175.018 174.900 -0.037 0.000 0.991 75 G CA -0.449 44.630 45.100 -0.036 0.000 0.629 75 G HN 0.447 nan 8.290 nan 0.000 0.517 76 L N 0.626 121.820 121.223 -0.049 0.000 2.421 76 L HA 0.456 4.796 4.340 0.001 0.000 0.263 76 L C 0.576 177.418 176.870 -0.047 0.000 1.122 76 L CA -1.035 53.775 54.840 -0.050 0.000 0.804 76 L CB 0.789 42.806 42.059 -0.070 0.000 1.150 76 L HN 0.154 nan 8.230 nan 0.000 0.457 77 N N 1.617 120.299 118.700 -0.030 0.000 2.444 77 N HA 0.171 4.912 4.740 0.001 0.000 0.271 77 N C -2.003 173.481 175.510 -0.043 0.000 1.069 77 N CA -1.771 51.278 53.050 -0.001 0.000 0.965 77 N CB 1.849 40.367 38.487 0.051 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 0.779 177.889 177.300 -0.317 0.000 1.146 78 P CA 1.109 64.065 63.100 -0.241 0.000 0.808 78 P CB 0.041 31.554 31.700 -0.312 0.000 0.779 79 F N -1.238 118.631 119.950 -0.136 0.000 2.407 79 F HA -0.031 4.496 4.527 0.001 0.000 0.299 79 F C 1.402 177.126 175.800 -0.126 0.000 1.097 79 F CA 0.759 58.678 58.000 -0.134 0.000 1.422 79 F CB -0.807 38.142 39.000 -0.086 0.000 1.067 79 F HN -0.123 nan 8.300 nan 0.000 0.539 80 N N 1.324 120.044 118.700 0.033 0.000 3.254 80 N HA -0.037 4.704 4.740 0.001 0.000 0.308 80 N C 1.317 176.772 175.510 -0.092 0.000 1.281 80 N CA 0.117 53.158 53.050 -0.013 0.000 1.212 80 N CB -0.504 37.971 38.487 -0.019 0.000 1.478 80 N HN 0.172 nan 8.380 nan 0.000 0.548 81 I N 0.467 120.962 120.570 -0.126 0.000 2.614 81 I HA -0.134 4.036 4.170 0.001 0.000 0.258 81 I C 1.789 177.774 176.117 -0.221 0.000 1.189 81 I CA 1.222 62.399 61.300 -0.205 0.000 1.462 81 I CB 0.149 38.003 38.000 -0.243 0.000 1.092 81 I HN 0.274 nan 8.210 nan 0.000 0.442 82 E N 0.534 120.655 120.200 -0.132 0.000 2.047 82 E HA -0.280 4.071 4.350 0.001 0.000 0.191 82 E C 2.137 178.688 176.600 -0.081 0.000 0.987 82 E CA 1.274 57.616 56.400 -0.096 0.000 0.799 82 E CB -0.286 29.419 29.700 0.008 0.000 0.752 82 E HN 0.531 nan 8.360 nan 0.000 0.449 83 K N 0.749 121.105 120.400 -0.073 0.000 2.103 83 K HA -0.044 4.276 4.320 0.001 0.000 0.204 83 K C 2.286 178.815 176.600 -0.118 0.000 1.052 83 K CA 0.548 56.791 56.287 -0.073 0.000 0.945 83 K CB -0.064 32.401 32.500 -0.059 0.000 0.722 83 K HN -0.000 nan 8.250 nan 0.000 0.443 84 I N 0.710 121.182 120.570 -0.164 0.000 2.208 84 I HA -0.322 3.848 4.170 0.001 0.000 0.245 84 I C 2.327 178.242 176.117 -0.338 0.000 1.097 84 I CA 1.268 62.417 61.300 -0.253 0.000 1.363 84 I CB -0.371 37.454 38.000 -0.293 0.000 1.051 84 I HN 0.344 nan 8.210 nan 0.000 0.413 85 H N 0.037 118.942 119.070 -0.275 0.000 2.428 85 H HA -0.141 4.416 4.556 0.001 0.000 0.296 85 H C 2.098 177.313 175.328 -0.189 0.000 1.062 85 H CA 1.371 57.264 56.048 -0.257 0.000 1.350 85 H CB 0.055 29.651 29.762 -0.278 0.000 1.403 85 H HN 0.461 nan 8.280 nan 0.000 0.533 86 E N 0.804 120.976 120.200 -0.046 0.000 2.051 86 E HA -0.125 4.225 4.350 0.001 0.000 0.192 86 E C 2.256 178.813 176.600 -0.072 0.000 0.991 86 E CA 1.224 57.602 56.400 -0.037 0.000 0.799 86 E CB 0.181 29.863 29.700 -0.031 0.000 0.748 86 E HN 0.091 nan 8.360 nan 0.000 0.449 87 V N 1.172 121.015 119.914 -0.119 0.000 2.295 87 V HA -0.295 3.825 4.120 0.001 0.000 0.246 87 V C 2.512 178.496 176.094 -0.183 0.000 1.049 87 V CA 2.060 64.285 62.300 -0.124 0.000 1.024 87 V CB -0.446 31.296 31.823 -0.135 0.000 0.648 87 V HN 0.394 nan 8.190 nan 0.000 0.447 88 M N -0.427 118.940 119.600 -0.388 0.000 2.159 88 M HA -0.174 4.307 4.480 0.001 0.000 0.263 88 M C 1.897 178.046 176.300 -0.252 0.000 1.063 88 M CA 1.701 56.569 55.300 -0.720 0.000 1.110 88 M CB -0.630 31.224 32.600 -1.244 0.000 1.374 88 M HN 0.321 nan 8.290 nan 0.000 0.411 89 D N 0.457 120.785 120.400 -0.120 0.000 2.178 89 D HA -0.088 4.553 4.640 0.001 0.000 0.202 89 D C 1.860 178.184 176.300 0.041 0.000 0.974 89 D CA 1.096 55.101 54.000 0.010 0.000 0.841 89 D CB -0.140 40.681 40.800 0.034 0.000 0.953 89 D HN 0.321 nan 8.370 nan 0.000 0.478 90 K N 0.033 120.444 120.400 0.017 0.000 2.155 90 K HA 0.024 4.344 4.320 0.001 0.000 0.203 90 K C 2.150 178.790 176.600 0.068 0.000 1.052 90 K CA 0.480 56.788 56.287 0.036 0.000 0.948 90 K CB 0.161 32.671 32.500 0.017 0.000 0.728 90 K HN 0.162 nan 8.250 nan 0.000 0.448 91 I N -0.248 120.384 120.570 0.104 0.000 2.277 91 I HA -0.126 4.044 4.170 0.001 0.000 0.243 91 I C 1.101 177.331 176.117 0.188 0.000 1.094 91 I CA 0.517 61.919 61.300 0.171 0.000 1.393 91 I CB 0.239 38.425 38.000 0.310 0.000 1.078 91 I HN -0.072 nan 8.210 nan 0.000 0.417 92 S N -0.405 115.445 115.700 0.251 0.000 2.561 92 S HA 0.598 5.068 4.470 0.001 0.000 0.303 92 S C 0.507 175.220 174.600 0.188 0.000 1.110 92 S CA -0.389 57.940 58.200 0.215 0.000 1.034 92 S CB 1.793 65.158 63.200 0.275 0.000 1.010 92 S HN 0.209 nan 8.310 nan 0.000 0.482 93 A N 3.778 126.699 122.820 0.168 0.000 2.066 93 A HA 0.325 4.646 4.320 0.001 0.000 0.218 93 A C 0.275 178.034 177.584 0.292 0.000 1.157 93 A CA 0.746 52.891 52.037 0.180 0.000 0.670 93 A CB -0.199 18.884 19.000 0.139 0.000 0.804 93 A HN 0.974 nan 8.150 nan 0.000 0.453 94 F N -1.828 118.180 119.950 0.097 0.000 2.881 94 F HA 0.516 5.044 4.527 0.000 0.000 0.348 94 F C -0.594 175.275 175.800 0.115 0.000 1.240 94 F CA -0.391 57.672 58.000 0.104 0.000 1.130 94 F CB 1.096 40.141 39.000 0.075 0.000 1.417 94 F HN 0.131 nan 8.300 nan 0.000 0.585 95 A N 7.586 130.158 122.820 -0.412 0.000 3.306 95 A HA 0.378 4.698 4.320 0.001 0.000 0.236 95 A C -2.462 174.972 177.584 -0.250 0.000 1.182 95 A CA -0.565 51.275 52.037 -0.329 0.000 1.024 95 A CB -0.150 18.820 19.000 -0.051 0.000 1.384 95 A HN 0.390 nan 8.150 nan 0.000 0.751 96 P HA -0.236 nan 4.420 nan 0.000 0.216 96 P C 1.608 178.848 177.300 -0.101 0.000 1.150 96 P CA 2.135 65.116 63.100 -0.198 0.000 0.843 96 P CB 0.228 31.800 31.700 -0.214 0.000 0.787 97 A N 0.616 123.359 122.820 -0.128 0.000 1.873 97 A HA -0.027 4.293 4.320 0.001 0.000 0.215 97 A C 2.558 180.131 177.584 -0.019 0.000 1.186 97 A CA 2.264 54.257 52.037 -0.073 0.000 0.616 97 A CB -1.550 17.398 19.000 -0.086 0.000 0.823 97 A HN 0.242 nan 8.150 nan 0.000 0.442 98 A N -0.247 122.570 122.820 -0.005 0.000 1.898 98 A HA -0.122 4.198 4.320 0.001 0.000 0.216 98 A C 2.102 179.830 177.584 0.240 0.000 1.181 98 A CA 1.720 53.798 52.037 0.069 0.000 0.620 98 A CB -0.392 18.571 19.000 -0.062 0.000 0.819 98 A HN 0.540 nan 8.150 nan 0.000 0.442 99 K N -0.236 120.313 120.400 0.249 0.000 2.097 99 K HA -0.002 4.318 4.320 0.001 0.000 0.205 99 K C 2.265 178.896 176.600 0.051 0.000 1.050 99 K CA 0.993 57.348 56.287 0.113 0.000 0.938 99 K CB -0.284 32.255 32.500 0.066 0.000 0.718 99 K HN 0.430 nan 8.250 nan 0.000 0.442 100 A N 1.661 124.521 122.820 0.066 0.000 1.933 100 A HA -0.101 4.219 4.320 0.001 0.000 0.218 100 A C 2.391 180.005 177.584 0.050 0.000 1.175 100 A CA 1.734 53.808 52.037 0.062 0.000 0.628 100 A CB -0.646 18.370 19.000 0.026 0.000 0.814 100 A HN 0.315 nan 8.150 nan 0.000 0.444 101 A N 0.108 122.955 122.820 0.044 0.000 1.883 101 A HA -0.108 4.212 4.320 0.001 0.000 0.217 101 A C 2.041 179.643 177.584 0.030 0.000 1.186 101 A CA 1.744 53.805 52.037 0.040 0.000 0.624 101 A CB -0.495 18.529 19.000 0.040 0.000 0.822 101 A HN 0.410 nan 8.150 nan 0.000 0.444 102 I N 0.366 120.950 120.570 0.023 0.000 2.202 102 I HA -0.185 3.985 4.170 0.001 0.000 0.242 102 I C 2.346 178.421 176.117 -0.070 0.000 1.091 102 I CA 1.790 63.067 61.300 -0.038 0.000 1.368 102 I CB -1.363 36.586 38.000 -0.084 0.000 1.058 102 I HN 0.492 nan 8.210 nan 0.000 0.410 103 D N 1.452 121.819 120.400 -0.055 0.000 2.106 103 D HA -0.221 4.419 4.640 0.001 0.000 0.191 103 D C 2.283 178.695 176.300 0.187 0.000 0.997 103 D CA 1.661 55.699 54.000 0.064 0.000 0.834 103 D CB -0.036 40.898 40.800 0.223 0.000 0.956 103 D HN 0.324 nan 8.370 nan 0.000 0.448 104 I N 1.177 121.832 120.570 0.142 0.000 2.208 104 I HA -0.262 3.908 4.170 0.001 0.000 0.245 104 I C 2.781 178.951 176.117 0.088 0.000 1.097 104 I CA 1.197 62.576 61.300 0.133 0.000 1.363 104 I CB -0.334 37.708 38.000 0.070 0.000 1.051 104 I HN 0.027 nan 8.210 nan 0.000 0.413 105 A N -0.266 122.571 122.820 0.028 0.000 1.933 105 A HA -0.221 4.100 4.320 0.001 0.000 0.218 105 A C 2.433 179.967 177.584 -0.085 0.000 1.175 105 A CA 1.734 53.754 52.037 -0.029 0.000 0.628 105 A CB -1.140 17.825 19.000 -0.058 0.000 0.814 105 A HN 0.546 nan 8.150 nan 0.000 0.444 106 C N -2.319 116.915 119.300 -0.109 0.000 2.446 106 C HA -0.066 4.395 4.460 0.001 0.000 0.277 106 C C 2.465 177.276 174.990 -0.299 0.000 1.275 106 C CA 0.882 59.758 59.018 -0.238 0.000 1.727 106 C CB -1.599 25.960 27.740 -0.301 0.000 2.010 106 C HN 0.718 nan 8.230 nan 0.000 0.486 107 Y N 0.876 121.088 120.300 -0.146 0.000 2.242 107 Y HA -0.179 4.372 4.550 0.000 0.000 0.291 107 Y C 2.309 178.111 175.900 -0.163 0.000 1.137 107 Y CA 1.942 59.954 58.100 -0.146 0.000 1.181 107 Y CB -0.385 38.033 38.460 -0.070 0.000 0.989 107 Y HN 0.325 nan 8.280 nan 0.000 0.527 108 D N 0.219 120.622 120.400 0.006 0.000 2.097 108 D HA -0.177 4.463 4.640 0.001 0.000 0.195 108 D C 2.032 178.274 176.300 -0.095 0.000 0.989 108 D CA 1.296 55.272 54.000 -0.040 0.000 0.827 108 D CB -0.294 40.502 40.800 -0.006 0.000 0.966 108 D HN 0.287 nan 8.370 nan 0.000 0.456 109 L N -0.344 120.786 121.223 -0.155 0.000 2.083 109 L HA -0.155 4.185 4.340 0.001 0.000 0.209 109 L C 2.731 179.434 176.870 -0.279 0.000 1.083 109 L CA 0.822 55.544 54.840 -0.197 0.000 0.752 109 L CB -0.312 41.610 42.059 -0.229 0.000 0.899 109 L HN 0.159 nan 8.230 nan 0.000 0.433 110 M N -0.902 118.427 119.600 -0.452 0.000 2.086 110 M HA -0.146 4.335 4.480 0.001 0.000 0.261 110 M C 2.324 178.548 176.300 -0.126 0.000 1.067 110 M CA 1.965 56.858 55.300 -0.679 0.000 1.116 110 M CB -0.906 31.245 32.600 -0.749 0.000 1.348 110 M HN 0.355 nan 8.290 nan 0.000 0.407 111 G N -0.338 108.417 108.800 -0.075 0.000 2.418 111 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 111 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 111 G C 1.407 176.307 174.900 -0.001 0.000 1.158 111 G CA 0.515 45.606 45.100 -0.015 0.000 0.771 111 G HN 0.485 nan 8.290 nan 0.000 0.545 112 Q N -0.275 119.512 119.800 -0.022 0.000 2.084 112 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 112 Q C 2.506 178.523 176.000 0.028 0.000 0.978 112 Q CA 1.460 57.261 55.803 -0.004 0.000 0.844 112 Q CB -0.106 28.619 28.738 -0.021 0.000 0.898 112 Q HN 0.346 nan 8.270 nan 0.000 0.426 113 K N 0.913 121.347 120.400 0.057 0.000 2.057 113 K HA -0.050 4.271 4.320 0.001 0.000 0.206 113 K C 1.658 178.339 176.600 0.135 0.000 1.050 113 K CA 1.390 57.751 56.287 0.124 0.000 0.935 113 K CB -0.302 32.351 32.500 0.254 0.000 0.715 113 K HN 0.152 nan 8.250 nan 0.000 0.439 114 A N 0.130 123.055 122.820 0.175 0.000 2.167 114 A HA 0.005 4.326 4.320 0.001 0.000 0.214 114 A C 0.003 177.621 177.584 0.057 0.000 1.151 114 A CA 0.762 52.871 52.037 0.121 0.000 0.735 114 A CB -0.315 18.784 19.000 0.166 0.000 0.802 114 A HN 0.500 nan 8.150 nan 0.000 0.467 115 Q N -1.625 118.202 119.800 0.045 0.000 2.464 115 Q HA -0.156 4.185 4.340 0.001 0.000 0.304 115 Q C -1.261 174.742 176.000 0.005 0.000 1.401 115 Q CA 0.642 56.458 55.803 0.021 0.000 0.806 115 Q CB -1.734 27.015 28.738 0.019 0.000 1.134 115 Q HN 0.650 nan 8.270 nan 0.000 0.411 116 L N -0.975 120.243 121.223 -0.008 0.000 2.434 116 L HA 0.619 4.959 4.340 0.001 0.000 0.260 116 L C -2.419 174.395 176.870 -0.093 0.000 0.983 116 L CA -2.364 52.445 54.840 -0.051 0.000 0.820 116 L CB 2.147 44.180 42.059 -0.044 0.000 1.361 116 L HN -0.155 nan 8.230 nan 0.000 0.410 117 P HA 0.058 nan 4.420 nan 0.000 0.271 117 P C 0.404 177.565 177.300 -0.233 0.000 1.218 117 P CA -0.431 62.559 63.100 -0.184 0.000 0.780 117 P CB 0.769 32.272 31.700 -0.329 0.000 0.901 118 L N 4.413 125.551 121.223 -0.142 0.000 2.043 118 L HA -0.225 4.115 4.340 0.001 0.000 0.212 118 L C 2.066 178.990 176.870 0.090 0.000 1.075 118 L CA 2.004 56.798 54.840 -0.077 0.000 0.752 118 L CB -1.781 40.108 42.059 -0.284 0.000 0.891 118 L HN 0.477 nan 8.230 nan 0.000 0.432 119 Y N -1.587 118.947 120.300 0.389 0.000 2.384 119 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 119 Y C 2.082 178.062 175.900 0.133 0.000 1.152 119 Y CA 1.184 59.413 58.100 0.215 0.000 1.258 119 Y CB -1.301 37.237 38.460 0.129 0.000 0.979 119 Y HN 0.280 nan 8.280 nan 0.000 0.549 120 Q N 0.707 120.356 119.800 -0.251 0.000 2.297 120 Q HA 0.067 4.407 4.340 0.001 0.000 0.204 120 Q C 1.924 177.941 176.000 0.030 0.000 0.962 120 Q CA 0.987 56.736 55.803 -0.090 0.000 0.879 120 Q CB -0.004 28.599 28.738 -0.224 0.000 0.947 120 Q HN 0.640 nan 8.270 nan 0.000 0.462 121 L N -0.344 120.908 121.223 0.048 0.000 2.585 121 L HA 0.112 4.453 4.340 0.001 0.000 0.226 121 L C 1.398 178.345 176.870 0.129 0.000 1.113 121 L CA 0.140 55.044 54.840 0.107 0.000 0.876 121 L CB 0.210 42.356 42.059 0.145 0.000 1.072 121 L HN 0.063 nan 8.230 nan 0.000 0.468 122 L N -1.120 120.174 121.223 0.117 0.000 2.808 122 L HA 0.406 4.746 4.340 0.001 0.000 0.246 122 L C 1.235 178.161 176.870 0.095 0.000 1.153 122 L CA 0.470 55.364 54.840 0.091 0.000 0.956 122 L CB 0.507 42.599 42.059 0.054 0.000 1.270 122 L HN 0.309 nan 8.230 nan 0.000 0.528 123 G N -1.150 107.722 108.800 0.121 0.000 3.211 123 G HA2 -0.131 3.830 3.960 0.001 0.000 0.202 123 G HA3 -0.131 3.830 3.960 0.001 0.000 0.202 123 G C 0.956 175.960 174.900 0.174 0.000 1.035 123 G CA -0.146 45.027 45.100 0.122 0.000 0.846 123 G HN 0.283 nan 8.290 nan 0.000 0.464 124 G N -0.276 108.660 108.800 0.227 0.000 2.212 124 G HA2 -0.368 3.592 3.960 0.001 0.000 0.267 124 G HA3 -0.368 3.592 3.960 0.001 0.000 0.267 124 G C 0.957 175.994 174.900 0.229 0.000 1.002 124 G CA 1.418 46.683 45.100 0.274 0.000 0.729 124 G HN 1.392 nan 8.290 nan 0.000 0.517 125 Y N 0.604 120.945 120.300 0.069 0.000 2.207 125 Y HA 0.162 4.712 4.550 0.000 0.000 0.287 125 Y C 1.359 177.250 175.900 -0.015 0.000 1.156 125 Y CA 2.051 60.165 58.100 0.023 0.000 1.182 125 Y CB 0.365 38.830 38.460 0.008 0.000 0.979 125 Y HN 0.370 nan 8.280 nan 0.000 0.521 126 D N -2.328 118.064 120.400 -0.014 0.000 2.615 126 D HA 0.124 4.765 4.640 0.001 0.000 0.267 126 D C -0.872 175.181 176.300 -0.412 0.000 1.236 126 D CA -0.289 53.598 54.000 -0.189 0.000 0.839 126 D CB 0.859 41.578 40.800 -0.135 0.000 1.380 126 D HN 0.165 nan 8.370 nan 0.000 0.433 127 N N 0.000 118.387 118.700 -0.523 0.000 2.235 127 N HA 0.097 4.837 4.740 0.001 0.000 0.231 127 N C -0.446 174.736 175.510 -0.548 0.000 1.177 127 N CA -0.167 52.310 53.050 -0.954 0.000 0.874 127 N CB 0.391 38.466 38.487 -0.686 0.000 1.097 127 N HN 0.509 nan 8.380 nan 0.000 0.518 128 Q N -1.939 117.653 119.800 -0.346 0.000 2.575 128 Q HA 0.683 5.023 4.340 0.001 0.000 0.290 128 Q C -1.900 174.013 176.000 -0.144 0.000 0.963 128 Q CA -1.170 54.504 55.803 -0.215 0.000 0.783 128 Q CB 2.048 30.694 28.738 -0.153 0.000 1.467 128 Q HN -0.098 nan 8.270 nan 0.000 0.402 129 V N 1.086 120.944 119.914 -0.094 0.000 2.969 129 V HA 0.560 4.680 4.120 0.001 0.000 0.304 129 V C -1.704 174.380 176.094 -0.016 0.000 1.192 129 V CA -0.749 61.523 62.300 -0.047 0.000 0.962 129 V CB 2.188 33.987 31.823 -0.040 0.000 1.045 129 V HN 0.832 nan 8.190 nan 0.000 0.428 130 I N 4.752 125.324 120.570 0.003 0.000 2.365 130 I HA 0.463 4.634 4.170 0.001 0.000 0.291 130 I C 0.329 176.489 176.117 0.072 0.000 1.004 130 I CA 0.002 61.317 61.300 0.026 0.000 1.311 130 I CB 1.753 39.763 38.000 0.016 0.000 1.401 130 I HN 0.725 nan 8.210 nan 0.000 0.491 131 T N 3.688 118.325 114.554 0.138 0.000 2.932 131 T HA 0.377 4.727 4.350 0.001 0.000 0.289 131 T C -0.510 174.377 174.700 0.310 0.000 1.039 131 T CA -0.753 61.464 62.100 0.195 0.000 1.024 131 T CB 1.277 70.278 68.868 0.223 0.000 1.090 131 T HN 0.693 nan 8.240 nan 0.000 0.496 132 D N 2.008 122.545 120.400 0.227 0.000 2.478 132 D HA 0.515 5.156 4.640 0.001 0.000 0.274 132 D C -0.315 176.070 176.300 0.141 0.000 1.234 132 D CA -0.582 53.544 54.000 0.210 0.000 1.069 132 D CB 0.531 41.386 40.800 0.091 0.000 1.113 132 D HN 0.595 nan 8.370 nan 0.000 0.571 133 I N -1.594 118.908 120.570 -0.114 0.000 2.656 133 I HA 0.294 4.465 4.170 0.001 0.000 0.292 133 I C -1.190 174.823 176.117 -0.174 0.000 1.144 133 I CA -0.518 60.622 61.300 -0.266 0.000 1.038 133 I CB 2.123 39.560 38.000 -0.937 0.000 1.244 133 I HN 0.321 nan 8.210 nan 0.000 0.420 134 T N 7.520 122.011 114.554 -0.105 0.000 2.817 134 T HA 0.459 4.810 4.350 0.001 0.000 0.293 134 T C -0.194 174.462 174.700 -0.074 0.000 0.964 134 T CA -0.284 61.773 62.100 -0.072 0.000 1.085 134 T CB 0.654 69.488 68.868 -0.056 0.000 0.921 134 T HN 0.308 nan 8.240 nan 0.000 0.502 135 L N 2.958 124.147 121.223 -0.056 0.000 2.264 135 L HA 0.476 4.817 4.340 0.001 0.000 0.289 135 L C 1.269 178.132 176.870 -0.010 0.000 1.044 135 L CA -0.908 53.904 54.840 -0.046 0.000 0.807 135 L CB 0.819 42.849 42.059 -0.049 0.000 1.192 135 L HN 0.725 nan 8.230 nan 0.000 0.425 136 G N 3.891 112.692 108.800 0.003 0.000 2.432 136 G HA2 0.278 4.238 3.960 0.001 0.000 0.239 136 G HA3 0.278 4.238 3.960 0.001 0.000 0.239 136 G C 0.231 175.143 174.900 0.019 0.000 1.291 136 G CA -0.611 44.510 45.100 0.036 0.000 0.863 136 G HN 0.707 nan 8.290 nan 0.000 0.560 137 I N -0.123 120.463 120.570 0.026 0.000 2.683 137 I HA 0.364 4.535 4.170 0.001 0.000 0.286 137 I C -0.249 175.863 176.117 -0.009 0.000 1.175 137 I CA -0.060 61.240 61.300 -0.000 0.000 1.429 137 I CB 0.647 38.639 38.000 -0.015 0.000 1.371 137 I HN 0.299 nan 8.210 nan 0.000 0.569 138 D N 3.436 123.827 120.400 -0.015 0.000 2.865 138 D HA 0.181 4.821 4.640 0.001 0.000 0.343 138 D C -0.946 175.342 176.300 -0.020 0.000 1.372 138 D CA -0.468 53.522 54.000 -0.017 0.000 0.862 138 D CB 1.559 42.351 40.800 -0.013 0.000 1.425 138 D HN 0.547 nan 8.370 nan 0.000 0.501 139 E N 0.792 120.981 120.200 -0.018 0.000 2.415 139 E HA 0.128 4.478 4.350 0.001 0.000 0.262 139 E C -1.612 174.974 176.600 -0.023 0.000 1.038 139 E CA -1.046 55.342 56.400 -0.019 0.000 0.921 139 E CB 0.523 30.213 29.700 -0.016 0.000 0.950 139 E HN 0.169 nan 8.360 nan 0.000 0.438 140 P HA -0.244 nan 4.420 nan 0.000 0.215 140 P C 0.962 178.243 177.300 -0.033 0.000 1.163 140 P CA 2.100 65.178 63.100 -0.036 0.000 0.894 140 P CB 0.095 31.771 31.700 -0.039 0.000 0.791 141 N N -0.998 117.687 118.700 -0.025 0.000 2.149 141 N HA -0.136 4.604 4.740 0.001 0.000 0.188 141 N C 1.319 176.818 175.510 -0.020 0.000 1.019 141 N CA 1.543 54.581 53.050 -0.020 0.000 0.857 141 N CB -1.502 36.977 38.487 -0.014 0.000 0.997 141 N HN -0.012 nan 8.380 nan 0.000 0.426 142 V N 0.611 120.513 119.914 -0.019 0.000 2.379 142 V HA -0.122 3.998 4.120 0.001 0.000 0.245 142 V C 2.433 178.514 176.094 -0.021 0.000 1.044 142 V CA 1.672 63.961 62.300 -0.017 0.000 1.036 142 V CB -0.602 31.212 31.823 -0.015 0.000 0.664 142 V HN 0.371 nan 8.190 nan 0.000 0.453 143 M N -0.086 119.498 119.600 -0.026 0.000 2.213 143 M HA -0.135 4.346 4.480 0.001 0.000 0.263 143 M C 2.363 178.642 176.300 -0.036 0.000 1.062 143 M CA 1.953 57.234 55.300 -0.031 0.000 1.105 143 M CB -0.568 32.011 32.600 -0.035 0.000 1.385 143 M HN 0.414 nan 8.290 nan 0.000 0.417 144 A N 0.242 123.040 122.820 -0.035 0.000 1.902 144 A HA -0.197 4.123 4.320 0.001 0.000 0.217 144 A C 2.010 179.577 177.584 -0.028 0.000 1.181 144 A CA 1.462 53.477 52.037 -0.036 0.000 0.623 144 A CB -0.645 18.334 19.000 -0.034 0.000 0.818 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 Q N -0.690 119.097 119.800 -0.022 0.000 2.084 145 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 145 Q C 2.082 178.071 176.000 -0.018 0.000 0.978 145 Q CA 1.680 57.472 55.803 -0.017 0.000 0.844 145 Q CB -0.193 28.537 28.738 -0.014 0.000 0.898 145 Q HN 0.432 nan 8.270 nan 0.000 0.426 146 K N 0.793 121.179 120.400 -0.024 0.000 2.057 146 K HA -0.092 4.228 4.320 0.001 0.000 0.207 146 K C 1.879 178.458 176.600 -0.035 0.000 1.049 146 K CA 1.281 57.550 56.287 -0.029 0.000 0.931 146 K CB -0.593 31.887 32.500 -0.034 0.000 0.714 146 K HN 0.235 nan 8.250 nan 0.000 0.440 147 A N 0.635 123.434 122.820 -0.036 0.000 1.883 147 A HA -0.177 4.144 4.320 0.001 0.000 0.217 147 A C 2.317 179.891 177.584 -0.016 0.000 1.186 147 A CA 2.271 54.286 52.037 -0.036 0.000 0.624 147 A CB -1.183 17.793 19.000 -0.040 0.000 0.822 147 A HN 0.161 nan 8.150 nan 0.000 0.444 148 V N -1.891 118.015 119.914 -0.014 0.000 2.343 148 V HA -0.278 3.842 4.120 0.001 0.000 0.247 148 V C 1.954 178.052 176.094 0.007 0.000 1.051 148 V CA 2.491 64.790 62.300 -0.003 0.000 1.036 148 V CB -1.209 30.611 31.823 -0.005 0.000 0.654 148 V HN 0.614 nan 8.190 nan 0.000 0.451 149 E N 0.412 120.613 120.200 0.001 0.000 2.085 149 E HA -0.185 4.165 4.350 0.001 0.000 0.194 149 E C 2.267 178.885 176.600 0.031 0.000 0.994 149 E CA 1.542 57.947 56.400 0.007 0.000 0.801 149 E CB -0.152 29.545 29.700 -0.004 0.000 0.743 149 E HN 0.517 nan 8.360 nan 0.000 0.453 150 K N 0.383 120.799 120.400 0.028 0.000 2.097 150 K HA -0.068 4.252 4.320 0.001 0.000 0.205 150 K C 2.178 178.905 176.600 0.211 0.000 1.050 150 K CA 0.627 56.974 56.287 0.100 0.000 0.938 150 K CB -0.601 31.856 32.500 -0.073 0.000 0.718 150 K HN 0.071 nan 8.250 nan 0.000 0.442 151 V N 1.957 121.936 119.914 0.109 0.000 2.407 151 V HA -0.224 3.896 4.120 0.001 0.000 0.248 151 V C 2.111 178.240 176.094 0.058 0.000 1.055 151 V CA 1.636 63.992 62.300 0.093 0.000 1.049 151 V CB -0.436 31.416 31.823 0.047 0.000 0.662 151 V HN 0.340 nan 8.190 nan 0.000 0.455 152 K N 0.060 120.486 120.400 0.042 0.000 2.147 152 K HA -0.081 4.239 4.320 0.001 0.000 0.205 152 K C 1.901 178.503 176.600 0.003 0.000 1.049 152 K CA 1.198 57.495 56.287 0.016 0.000 0.936 152 K CB -0.264 32.243 32.500 0.011 0.000 0.722 152 K HN 0.375 nan 8.250 nan 0.000 0.446 153 L N -0.417 120.824 121.223 0.030 0.000 2.551 153 L HA -0.000 4.340 4.340 0.001 0.000 0.228 153 L C 1.339 178.119 176.870 -0.151 0.000 1.153 153 L CA 0.730 55.556 54.840 -0.023 0.000 0.851 153 L CB -0.150 41.951 42.059 0.071 0.000 0.959 153 L HN 0.560 nan 8.230 nan 0.000 0.451 154 G N -1.127 107.610 108.800 -0.104 0.000 2.211 154 G HA2 -0.244 3.716 3.960 0.001 0.000 0.201 154 G HA3 -0.244 3.716 3.960 0.001 0.000 0.201 154 G C 0.131 174.909 174.900 -0.204 0.000 0.997 154 G CA -0.691 44.301 45.100 -0.180 0.000 0.652 154 G HN 0.096 nan 8.290 nan 0.000 0.500 155 F N 2.418 122.340 119.950 -0.047 0.000 2.578 155 F HA 0.389 4.916 4.527 0.001 0.000 0.376 155 F C 1.493 177.283 175.800 -0.016 0.000 1.085 155 F CA 0.654 58.636 58.000 -0.030 0.000 1.260 155 F CB 0.965 39.944 39.000 -0.035 0.000 1.095 155 F HN 0.217 nan 8.300 nan 0.000 0.573 156 D N -1.019 119.477 120.400 0.160 0.000 2.433 156 D HA 0.083 4.724 4.640 0.001 0.000 0.211 156 D C -0.118 176.243 176.300 0.102 0.000 1.114 156 D CA 0.091 54.150 54.000 0.097 0.000 0.837 156 D CB 0.043 40.874 40.800 0.053 0.000 0.984 156 D HN 0.315 nan 8.370 nan 0.000 0.505 157 T N 0.661 115.302 114.554 0.145 0.000 2.991 157 T HA 0.519 4.870 4.350 0.001 0.000 0.303 157 T C -0.601 174.144 174.700 0.076 0.000 1.015 157 T CA -0.633 61.527 62.100 0.100 0.000 1.007 157 T CB 1.723 70.650 68.868 0.098 0.000 1.034 157 T HN 0.005 nan 8.240 nan 0.000 0.446 158 L N 2.570 123.810 121.223 0.027 0.000 2.346 158 L HA 0.680 5.020 4.340 0.001 0.000 0.274 158 L C -0.092 176.771 176.870 -0.011 0.000 1.007 158 L CA -1.011 53.818 54.840 -0.019 0.000 0.818 158 L CB 2.106 44.145 42.059 -0.033 0.000 1.284 158 L HN 0.405 nan 8.230 nan 0.000 0.424 159 K N 4.210 124.595 120.400 -0.026 0.000 2.345 159 K HA 0.762 5.082 4.320 0.001 0.000 0.255 159 K C -1.356 175.236 176.600 -0.013 0.000 0.934 159 K CA -0.560 55.721 56.287 -0.010 0.000 0.801 159 K CB 2.119 34.614 32.500 -0.008 0.000 1.137 159 K HN 0.680 nan 8.250 nan 0.000 0.424 160 I N -0.152 120.418 120.570 -0.000 0.000 2.802 160 I HA 0.471 4.641 4.170 0.001 0.000 0.298 160 I C -1.280 174.845 176.117 0.013 0.000 1.176 160 I CA -1.083 60.218 61.300 0.002 0.000 1.025 160 I CB 2.130 40.126 38.000 -0.008 0.000 1.243 160 I HN 0.525 nan 8.210 nan 0.000 0.424 161 K N 4.454 124.864 120.400 0.016 0.000 2.249 161 K HA 0.649 4.969 4.320 0.001 0.000 0.280 161 K C -0.592 176.006 176.600 -0.004 0.000 1.033 161 K CA -0.502 55.789 56.287 0.007 0.000 0.946 161 K CB 1.356 33.868 32.500 0.020 0.000 1.005 161 K HN 0.673 nan 8.250 nan 0.000 0.469 162 V N -0.335 119.565 119.914 -0.025 0.000 3.139 162 V HA 0.787 4.907 4.120 0.001 0.000 0.310 162 V C 0.575 176.602 176.094 -0.111 0.000 1.260 162 V CA -0.170 62.134 62.300 0.006 0.000 1.064 162 V CB 0.966 32.864 31.823 0.126 0.000 1.160 162 V HN 0.956 nan 8.190 nan 0.000 0.470 163 G N 0.115 108.900 108.800 -0.025 0.000 2.131 163 G HA2 -0.191 3.769 3.960 0.001 0.000 0.223 163 G HA3 -0.191 3.769 3.960 0.001 0.000 0.223 163 G C 0.592 175.463 174.900 -0.049 0.000 0.990 163 G CA 0.987 45.950 45.100 -0.229 0.000 0.671 163 G HN 2.101 nan 8.290 nan 0.000 0.521 164 T N -1.857 112.714 114.554 0.029 0.000 3.163 164 T HA 0.559 4.909 4.350 0.001 0.000 0.252 164 T C 1.165 175.902 174.700 0.061 0.000 1.056 164 T CA 0.873 62.983 62.100 0.016 0.000 0.947 164 T CB 0.724 69.588 68.868 -0.006 0.000 1.016 164 T HN 2.252 nan 8.240 nan 0.000 0.554 165 G N 0.737 109.618 108.800 0.134 0.000 3.239 165 G HA2 0.060 4.020 3.960 0.001 0.000 0.666 165 G HA3 0.060 4.020 3.960 0.001 0.000 0.666 165 G C -0.019 174.963 174.900 0.137 0.000 1.313 165 G CA -0.357 44.820 45.100 0.128 0.000 1.001 165 G HN 0.193 nan 8.290 nan 0.000 0.573 166 I N 1.220 121.873 120.570 0.138 0.000 2.194 166 I HA -0.110 4.061 4.170 0.001 0.000 0.246 166 I C 2.315 178.469 176.117 0.062 0.000 1.093 166 I CA 2.650 64.008 61.300 0.097 0.000 1.355 166 I CB -0.102 37.914 38.000 0.026 0.000 1.046 166 I HN 0.764 nan 8.210 nan 0.000 0.413 167 E N 0.152 120.380 120.200 0.046 0.000 2.051 167 E HA -0.223 4.128 4.350 0.001 0.000 0.192 167 E C 2.247 178.859 176.600 0.021 0.000 0.991 167 E CA 1.301 57.719 56.400 0.031 0.000 0.799 167 E CB -0.355 29.359 29.700 0.025 0.000 0.748 167 E HN 0.631 nan 8.360 nan 0.000 0.449 168 A N 1.699 124.535 122.820 0.026 0.000 1.898 168 A HA -0.212 4.109 4.320 0.001 0.000 0.216 168 A C 1.727 179.316 177.584 0.008 0.000 1.181 168 A CA 1.667 53.712 52.037 0.012 0.000 0.620 168 A CB -0.346 18.663 19.000 0.015 0.000 0.819 168 A HN 0.106 nan 8.150 nan 0.000 0.442 169 D N 0.225 120.648 120.400 0.038 0.000 2.092 169 D HA -0.140 4.500 4.640 0.001 0.000 0.193 169 D C 1.890 178.180 176.300 -0.017 0.000 0.994 169 D CA 1.341 55.366 54.000 0.042 0.000 0.828 169 D CB -0.423 40.453 40.800 0.127 0.000 0.963 169 D HN 0.507 nan 8.370 nan 0.000 0.450 170 I N 1.270 121.830 120.570 -0.016 0.000 2.208 170 I HA -0.281 3.889 4.170 0.001 0.000 0.245 170 I C 2.511 178.518 176.117 -0.183 0.000 1.097 170 I CA 1.052 62.295 61.300 -0.095 0.000 1.363 170 I CB -0.245 37.759 38.000 0.008 0.000 1.051 170 I HN -0.073 nan 8.210 nan 0.000 0.413 171 A N 0.961 123.726 122.820 -0.092 0.000 1.883 171 A HA -0.232 4.088 4.320 0.001 0.000 0.217 171 A C 2.401 179.914 177.584 -0.118 0.000 1.186 171 A CA 1.690 53.674 52.037 -0.089 0.000 0.624 171 A CB -0.585 18.390 19.000 -0.041 0.000 0.822 171 A HN 0.338 nan 8.150 nan 0.000 0.444 172 R N -0.882 119.558 120.500 -0.100 0.000 2.066 172 R HA -0.056 4.285 4.340 0.001 0.000 0.232 172 R C 2.059 178.273 176.300 -0.143 0.000 1.131 172 R CA 1.416 57.459 56.100 -0.095 0.000 0.955 172 R CB -0.623 29.641 30.300 -0.060 0.000 0.851 172 R HN 0.377 nan 8.270 nan 0.000 0.432 173 V N 1.797 121.593 119.914 -0.197 0.000 2.343 173 V HA -0.275 3.845 4.120 0.001 0.000 0.247 173 V C 2.446 178.298 176.094 -0.403 0.000 1.051 173 V CA 1.754 63.897 62.300 -0.261 0.000 1.036 173 V CB -0.496 31.164 31.823 -0.270 0.000 0.654 173 V HN 0.336 nan 8.190 nan 0.000 0.451 174 K N 0.389 120.444 120.400 -0.575 0.000 2.009 174 K HA -0.214 4.106 4.320 0.001 0.000 0.210 174 K C 2.222 178.711 176.600 -0.185 0.000 1.049 174 K CA 1.772 57.760 56.287 -0.500 0.000 0.929 174 K CB -0.382 31.904 32.500 -0.356 0.000 0.714 174 K HN 0.408 nan 8.250 nan 0.000 0.440 175 A N 1.369 124.104 122.820 -0.142 0.000 1.908 175 A HA -0.148 4.173 4.320 0.001 0.000 0.218 175 A C 2.127 179.661 177.584 -0.082 0.000 1.181 175 A CA 1.634 53.622 52.037 -0.081 0.000 0.627 175 A CB -0.598 18.363 19.000 -0.065 0.000 0.818 175 A HN 0.380 nan 8.150 nan 0.000 0.445 176 I N -1.184 119.324 120.570 -0.104 0.000 2.142 176 I HA -0.249 3.921 4.170 0.001 0.000 0.240 176 I C 2.688 178.736 176.117 -0.115 0.000 1.078 176 I CA 1.764 63.008 61.300 -0.094 0.000 1.343 176 I CB -0.303 37.642 38.000 -0.092 0.000 1.046 176 I HN 0.288 nan 8.210 nan 0.000 0.405 177 R N 1.571 121.980 120.500 -0.152 0.000 2.091 177 R HA -0.192 4.149 4.340 0.001 0.000 0.238 177 R C 2.001 178.176 176.300 -0.209 0.000 1.136 177 R CA 1.762 57.722 56.100 -0.234 0.000 0.959 177 R CB -0.501 29.657 30.300 -0.235 0.000 0.856 177 R HN 0.396 nan 8.270 nan 0.000 0.437 178 E N -0.619 119.524 120.200 -0.096 0.000 2.153 178 E HA -0.141 4.210 4.350 0.001 0.000 0.194 178 E C 1.835 178.417 176.600 -0.031 0.000 0.988 178 E CA 1.145 57.528 56.400 -0.029 0.000 0.811 178 E CB -0.138 29.570 29.700 0.013 0.000 0.746 178 E HN 0.498 nan 8.360 nan 0.000 0.466 179 A N 1.009 123.801 122.820 -0.046 0.000 1.929 179 A HA -0.096 4.224 4.320 0.001 0.000 0.216 179 A C 2.350 179.915 177.584 -0.031 0.000 1.176 179 A CA 1.478 53.496 52.037 -0.032 0.000 0.628 179 A CB -0.213 18.767 19.000 -0.033 0.000 0.816 179 A HN 0.232 nan 8.150 nan 0.000 0.444 180 V N -4.388 115.493 119.914 -0.055 0.000 3.643 180 V HA 0.572 4.693 4.120 0.001 0.000 0.280 180 V C 0.985 177.052 176.094 -0.046 0.000 1.351 180 V CA 0.428 62.703 62.300 -0.042 0.000 1.073 180 V CB -0.982 30.817 31.823 -0.040 0.000 0.863 180 V HN 1.713 nan 8.190 nan 0.000 0.436 181 G N 0.513 109.258 108.800 -0.092 0.000 2.757 181 G HA2 -0.206 3.754 3.960 0.001 0.000 0.638 181 G HA3 -0.206 3.754 3.960 0.001 0.000 0.638 181 G C -0.421 174.368 174.900 -0.186 0.000 1.344 181 G CA -0.006 45.061 45.100 -0.055 0.000 0.855 181 G HN 0.294 nan 8.290 nan 0.000 0.537 182 F N 0.085 120.057 119.950 0.037 0.000 2.765 182 F HA 0.228 4.755 4.527 0.001 0.000 0.302 182 F C 2.006 177.826 175.800 0.033 0.000 1.111 182 F CA 0.590 58.612 58.000 0.038 0.000 1.359 182 F CB 0.498 39.518 39.000 0.033 0.000 1.097 182 F HN 0.331 nan 8.300 nan 0.000 0.577 183 D N 0.092 120.577 120.400 0.140 0.000 2.349 183 D HA 0.057 4.698 4.640 0.001 0.000 0.215 183 D C 0.697 177.035 176.300 0.063 0.000 1.016 183 D CA 0.645 54.703 54.000 0.097 0.000 0.870 183 D CB 0.424 41.269 40.800 0.076 0.000 0.917 183 D HN 0.027 nan 8.370 nan 0.000 0.524 184 I N 1.433 122.026 120.570 0.039 0.000 2.353 184 I HA 0.150 4.320 4.170 0.001 0.000 0.293 184 I C 0.691 176.824 176.117 0.027 0.000 0.992 184 I CA -0.658 60.658 61.300 0.028 0.000 1.268 184 I CB 1.128 39.131 38.000 0.005 0.000 1.387 184 I HN -0.393 nan 8.210 nan 0.000 0.478 185 K N 6.316 126.742 120.400 0.043 0.000 2.249 185 K HA 0.513 4.833 4.320 0.001 0.000 0.280 185 K C -0.807 175.813 176.600 0.033 0.000 1.033 185 K CA -0.368 55.946 56.287 0.045 0.000 0.946 185 K CB 1.075 33.607 32.500 0.053 0.000 1.005 185 K HN 0.421 nan 8.250 nan 0.000 0.469 186 L N 4.154 125.397 121.223 0.033 0.000 2.319 186 L HA 0.422 4.763 4.340 0.001 0.000 0.281 186 L C -0.167 176.726 176.870 0.039 0.000 1.005 186 L CA -0.645 54.210 54.840 0.025 0.000 0.828 186 L CB 1.438 43.505 42.059 0.014 0.000 1.227 186 L HN 0.444 nan 8.230 nan 0.000 0.415 187 R N 4.327 124.847 120.500 0.033 0.000 2.393 187 R HA 0.699 5.039 4.340 0.001 0.000 0.310 187 R C -1.072 175.250 176.300 0.038 0.000 0.968 187 R CA -0.658 55.466 56.100 0.039 0.000 0.867 187 R CB 1.815 32.135 30.300 0.034 0.000 1.124 187 R HN 0.490 nan 8.270 nan 0.000 0.450 188 L N 1.708 122.963 121.223 0.053 0.000 2.334 188 L HA 0.429 4.769 4.340 0.001 0.000 0.276 188 L C -0.383 176.514 176.870 0.045 0.000 1.014 188 L CA -0.858 54.016 54.840 0.056 0.000 0.815 188 L CB 1.744 43.859 42.059 0.094 0.000 1.268 188 L HN 0.474 nan 8.230 nan 0.000 0.428 189 D N 1.537 121.950 120.400 0.020 0.000 2.462 189 D HA 0.380 5.021 4.640 0.001 0.000 0.245 189 D C 0.296 176.557 176.300 -0.065 0.000 1.122 189 D CA -0.370 53.629 54.000 -0.003 0.000 0.864 189 D CB 2.259 43.064 40.800 0.009 0.000 1.098 189 D HN 0.615 nan 8.370 nan 0.000 0.541 190 A N 3.850 126.591 122.820 -0.131 0.000 2.238 190 A HA -0.002 4.318 4.320 0.001 0.000 0.208 190 A C 0.845 178.204 177.584 -0.375 0.000 1.177 190 A CA -0.133 51.666 52.037 -0.396 0.000 0.804 190 A CB -0.365 18.241 19.000 -0.657 0.000 0.823 190 A HN 0.733 nan 8.150 nan 0.000 0.482 191 N N 0.743 119.338 118.700 -0.174 0.000 2.689 191 N HA -0.237 4.504 4.740 0.001 0.000 0.263 191 N C -0.429 174.998 175.510 -0.137 0.000 0.987 191 N CA 1.326 54.313 53.050 -0.105 0.000 0.782 191 N CB -1.379 37.068 38.487 -0.067 0.000 0.903 191 N HN 0.785 nan 8.380 nan 0.000 0.547 192 Q N -3.564 116.160 119.800 -0.127 0.000 2.437 192 Q HA -0.317 4.023 4.340 0.001 0.000 0.274 192 Q C 1.068 176.971 176.000 -0.161 0.000 1.165 192 Q CA 0.950 56.697 55.803 -0.094 0.000 0.925 192 Q CB -1.597 27.129 28.738 -0.019 0.000 1.327 192 Q HN 0.708 nan 8.270 nan 0.000 0.505 193 A N -0.685 121.908 122.820 -0.378 0.000 2.016 193 A HA -0.018 4.303 4.320 0.001 0.000 0.217 193 A C 0.426 177.836 177.584 -0.289 0.000 1.162 193 A CA 0.633 52.392 52.037 -0.462 0.000 0.662 193 A CB 0.184 18.700 19.000 -0.807 0.000 0.812 193 A HN 0.470 nan 8.150 nan 0.000 0.450 194 W N -0.161 121.161 121.300 0.036 0.000 2.655 194 W HA 0.491 5.152 4.660 0.000 0.000 0.358 194 W C 0.246 176.789 176.519 0.040 0.000 1.100 194 W CA -0.431 56.936 57.345 0.037 0.000 1.195 194 W CB 0.137 29.623 29.460 0.043 0.000 1.403 194 W HN 0.123 nan 8.180 nan 0.000 0.589 195 T N -1.699 113.031 114.554 0.294 0.000 2.882 195 T HA 0.220 4.570 4.350 0.001 0.000 0.287 195 T C -1.760 173.053 174.700 0.188 0.000 1.014 195 T CA -1.305 60.896 62.100 0.169 0.000 1.049 195 T CB 1.694 70.625 68.868 0.106 0.000 1.001 195 T HN -0.015 nan 8.240 nan 0.000 0.525 196 P HA -0.129 nan 4.420 nan 0.000 0.214 196 P C 1.403 178.850 177.300 0.245 0.000 1.169 196 P CA 1.492 64.716 63.100 0.207 0.000 0.908 196 P CB 0.061 31.831 31.700 0.116 0.000 0.791 197 K N -1.112 119.378 120.400 0.150 0.000 2.148 197 K HA -0.109 4.212 4.320 0.001 0.000 0.204 197 K C 1.630 178.267 176.600 0.062 0.000 1.050 197 K CA 1.205 57.589 56.287 0.163 0.000 0.942 197 K CB -0.478 32.068 32.500 0.077 0.000 0.724 197 K HN 0.128 nan 8.250 nan 0.000 0.446 198 D N 0.834 121.252 120.400 0.029 0.000 2.149 198 D HA -0.076 4.564 4.640 0.001 0.000 0.201 198 D C 1.816 177.960 176.300 -0.260 0.000 0.972 198 D CA 0.969 54.918 54.000 -0.084 0.000 0.835 198 D CB -0.074 40.714 40.800 -0.020 0.000 0.966 198 D HN 0.155 nan 8.370 nan 0.000 0.476 199 A N 0.552 123.327 122.820 -0.075 0.000 1.877 199 A HA -0.155 4.165 4.320 0.001 0.000 0.216 199 A C 2.506 179.981 177.584 -0.182 0.000 1.186 199 A CA 1.317 53.298 52.037 -0.093 0.000 0.620 199 A CB -0.805 18.376 19.000 0.303 0.000 0.822 199 A HN 0.144 nan 8.150 nan 0.000 0.443 200 V N 0.132 120.014 119.914 -0.053 0.000 2.332 200 V HA -0.305 3.815 4.120 0.001 0.000 0.248 200 V C 2.475 178.494 176.094 -0.126 0.000 1.055 200 V CA 2.457 64.716 62.300 -0.069 0.000 1.038 200 V CB -0.721 31.086 31.823 -0.027 0.000 0.651 200 V HN 0.560 nan 8.190 nan 0.000 0.450 201 K N 0.230 120.539 120.400 -0.152 0.000 2.002 201 K HA -0.134 4.186 4.320 0.001 0.000 0.209 201 K C 2.344 178.802 176.600 -0.235 0.000 1.048 201 K CA 1.571 57.761 56.287 -0.161 0.000 0.930 201 K CB -0.481 31.931 32.500 -0.146 0.000 0.714 201 K HN 0.465 nan 8.250 nan 0.000 0.438 202 A N 1.382 123.935 122.820 -0.445 0.000 1.902 202 A HA -0.145 4.175 4.320 0.001 0.000 0.217 202 A C 2.145 179.524 177.584 -0.342 0.000 1.181 202 A CA 1.340 53.046 52.037 -0.551 0.000 0.623 202 A CB -0.622 17.583 19.000 -1.326 0.000 0.818 202 A HN 0.189 nan 8.150 nan 0.000 0.443 203 I N -0.533 119.851 120.570 -0.310 0.000 2.226 203 I HA -0.302 3.869 4.170 0.001 0.000 0.245 203 I C 2.717 178.811 176.117 -0.037 0.000 1.100 203 I CA 1.454 62.702 61.300 -0.085 0.000 1.374 203 I CB -0.422 37.569 38.000 -0.015 0.000 1.057 203 I HN 0.444 nan 8.210 nan 0.000 0.413 204 Q N 0.476 120.237 119.800 -0.065 0.000 2.224 204 Q HA -0.133 4.207 4.340 0.001 0.000 0.203 204 Q C 2.415 178.402 176.000 -0.022 0.000 0.970 204 Q CA 1.439 57.219 55.803 -0.038 0.000 0.865 204 Q CB -0.166 28.542 28.738 -0.050 0.000 0.922 204 Q HN 0.577 nan 8.270 nan 0.000 0.445 205 A N 0.856 123.659 122.820 -0.029 0.000 1.872 205 A HA -0.099 4.222 4.320 0.001 0.000 0.214 205 A C 2.016 179.659 177.584 0.098 0.000 1.187 205 A CA 0.861 52.906 52.037 0.013 0.000 0.614 205 A CB -0.507 18.491 19.000 -0.002 0.000 0.826 205 A HN 0.263 nan 8.150 nan 0.000 0.442 206 L N -0.561 120.728 121.223 0.110 0.000 2.201 206 L HA -0.117 4.223 4.340 0.001 0.000 0.212 206 L C 2.914 179.919 176.870 0.225 0.000 1.105 206 L CA 0.734 55.704 54.840 0.218 0.000 0.775 206 L CB -0.435 41.719 42.059 0.157 0.000 0.913 206 L HN 0.416 nan 8.230 nan 0.000 0.440 207 A N -0.288 122.599 122.820 0.111 0.000 2.076 207 A HA -0.220 4.100 4.320 0.001 0.000 0.220 207 A C 1.786 179.398 177.584 0.046 0.000 1.160 207 A CA 1.644 53.729 52.037 0.080 0.000 0.653 207 A CB -0.429 18.593 19.000 0.036 0.000 0.801 207 A HN 0.347 nan 8.150 nan 0.000 0.455 208 D N -1.447 118.934 120.400 -0.032 0.000 2.309 208 D HA -0.116 4.524 4.640 0.001 0.000 0.212 208 D C 0.392 176.512 176.300 -0.299 0.000 0.968 208 D CA 1.046 54.921 54.000 -0.209 0.000 0.882 208 D CB -0.194 40.387 40.800 -0.364 0.000 0.918 208 D HN 0.693 nan 8.370 nan 0.000 0.503 209 Y N 0.179 120.546 120.300 0.111 0.000 2.524 209 Y HA 0.161 4.712 4.550 0.001 0.000 0.266 209 Y C 0.359 176.359 175.900 0.166 0.000 1.180 209 Y CA -0.318 57.866 58.100 0.141 0.000 1.244 209 Y CB 0.019 38.511 38.460 0.052 0.000 1.125 209 Y HN -0.139 nan 8.280 nan 0.000 0.524 210 Q N 1.560 121.511 119.800 0.250 0.000 2.369 210 Q HA -0.153 4.188 4.340 0.001 0.000 0.339 210 Q C -1.654 174.441 176.000 0.160 0.000 1.305 210 Q CA -0.064 55.870 55.803 0.219 0.000 0.876 210 Q CB -0.721 28.231 28.738 0.356 0.000 1.016 210 Q HN 0.237 nan 8.270 nan 0.000 0.313 211 I N 3.284 123.930 120.570 0.127 0.000 2.377 211 I HA 0.114 4.285 4.170 0.001 0.000 0.293 211 I C 1.468 177.634 176.117 0.083 0.000 0.987 211 I CA 0.036 61.398 61.300 0.103 0.000 1.185 211 I CB 1.399 39.464 38.000 0.109 0.000 1.341 211 I HN 0.710 nan 8.210 nan 0.000 0.455 212 E N 6.082 126.325 120.200 0.072 0.000 2.072 212 E HA -0.087 4.263 4.350 0.001 0.000 0.191 212 E C -0.412 176.223 176.600 0.057 0.000 0.985 212 E CA 1.182 57.619 56.400 0.061 0.000 0.801 212 E CB 0.453 30.186 29.700 0.055 0.000 0.750 212 E HN 0.566 nan 8.360 nan 0.000 0.452 213 L N -3.544 117.716 121.223 0.061 0.000 2.869 213 L HA 0.500 4.840 4.340 0.001 0.000 0.265 213 L C -1.423 175.491 176.870 0.075 0.000 1.011 213 L CA -1.123 53.754 54.840 0.062 0.000 0.913 213 L CB 1.810 43.900 42.059 0.051 0.000 1.490 213 L HN -0.314 nan 8.230 nan 0.000 0.410 214 V N 0.528 120.493 119.914 0.084 0.000 2.483 214 V HA 0.526 4.646 4.120 0.001 0.000 0.297 214 V C -0.360 175.787 176.094 0.087 0.000 1.027 214 V CA -0.325 62.039 62.300 0.107 0.000 0.855 214 V CB 1.495 33.417 31.823 0.164 0.000 0.995 214 V HN 0.872 nan 8.190 nan 0.000 0.424 215 E N 2.778 123.018 120.200 0.066 0.000 2.283 215 E HA 0.325 4.675 4.350 0.001 0.000 0.278 215 E C -0.105 176.518 176.600 0.038 0.000 1.027 215 E CA -0.612 55.816 56.400 0.047 0.000 0.843 215 E CB 0.758 30.477 29.700 0.032 0.000 1.062 215 E HN 0.645 nan 8.360 nan 0.000 0.401 216 Q N 3.630 123.458 119.800 0.047 0.000 2.410 216 Q HA -0.170 4.171 4.340 0.001 0.000 0.369 216 Q C -1.964 174.049 176.000 0.021 0.000 1.342 216 Q CA 0.529 56.358 55.803 0.043 0.000 1.133 216 Q CB -0.101 28.659 28.738 0.037 0.000 1.288 216 Q HN 0.431 nan 8.270 nan 0.000 0.320 217 P HA -0.063 nan 4.420 nan 0.000 0.229 217 P C 0.331 177.709 177.300 0.130 0.000 1.160 217 P CA 1.351 64.535 63.100 0.140 0.000 0.777 217 P CB 0.157 32.069 31.700 0.354 0.000 0.814 218 V N -4.356 115.621 119.914 0.106 0.000 3.155 218 V HA 0.518 4.639 4.120 0.001 0.000 0.313 218 V C -0.023 176.104 176.094 0.054 0.000 1.162 218 V CA -1.881 60.478 62.300 0.098 0.000 1.048 218 V CB 1.460 33.360 31.823 0.128 0.000 1.092 218 V HN -0.304 nan 8.190 nan 0.000 0.447 219 K N 1.129 121.557 120.400 0.047 0.000 2.527 219 K HA 0.067 4.387 4.320 0.001 0.000 0.278 219 K C 1.679 178.301 176.600 0.037 0.000 0.981 219 K CA 0.638 56.945 56.287 0.033 0.000 1.009 219 K CB 0.622 33.137 32.500 0.026 0.000 0.895 219 K HN 0.833 nan 8.250 nan 0.000 0.493 220 R N 2.580 123.103 120.500 0.037 0.000 2.117 220 R HA -0.189 4.151 4.340 0.001 0.000 0.243 220 R C 1.163 177.470 176.300 0.012 0.000 1.143 220 R CA 1.225 57.349 56.100 0.039 0.000 0.968 220 R CB -0.114 30.215 30.300 0.048 0.000 0.863 220 R HN 0.406 nan 8.270 nan 0.000 0.444 221 R N 0.734 121.230 120.500 -0.006 0.000 2.275 221 R HA 0.014 4.355 4.340 0.001 0.000 0.199 221 R C 0.041 176.340 176.300 -0.000 0.000 0.989 221 R CA 0.449 56.538 56.100 -0.019 0.000 1.016 221 R CB -0.270 30.009 30.300 -0.036 0.000 0.918 221 R HN 0.261 nan 8.270 nan 0.000 0.473 222 D N 1.278 121.688 120.400 0.017 0.000 2.619 222 D HA 0.057 4.698 4.640 0.001 0.000 0.224 222 D C 1.251 177.575 176.300 0.040 0.000 1.133 222 D CA -0.035 53.981 54.000 0.026 0.000 1.017 222 D CB -0.099 40.723 40.800 0.036 0.000 1.077 222 D HN 0.030 nan 8.370 nan 0.000 0.503 223 L N 0.887 122.129 121.223 0.031 0.000 2.131 223 L HA -0.120 4.221 4.340 0.001 0.000 0.210 223 L C 2.029 178.931 176.870 0.052 0.000 1.092 223 L CA 0.942 55.806 54.840 0.040 0.000 0.759 223 L CB -0.208 41.868 42.059 0.028 0.000 0.903 223 L HN 0.280 nan 8.230 nan 0.000 0.435 224 E N 0.399 120.626 120.200 0.044 0.000 2.051 224 E HA -0.155 4.195 4.350 0.001 0.000 0.192 224 E C 2.293 178.946 176.600 0.088 0.000 0.991 224 E CA 1.134 57.566 56.400 0.053 0.000 0.799 224 E CB -0.340 29.376 29.700 0.026 0.000 0.748 224 E HN 0.537 nan 8.360 nan 0.000 0.449 225 G N 1.330 110.177 108.800 0.079 0.000 2.408 225 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 225 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 225 G C 1.552 176.558 174.900 0.178 0.000 1.150 225 G CA 0.372 45.545 45.100 0.122 0.000 0.776 225 G HN 0.105 nan 8.290 nan 0.000 0.542 226 L N 0.854 122.153 121.223 0.126 0.000 2.046 226 L HA 0.056 4.396 4.340 0.001 0.000 0.208 226 L C 2.633 179.570 176.870 0.112 0.000 1.077 226 L CA 2.345 57.256 54.840 0.117 0.000 0.747 226 L CB -0.526 41.585 42.059 0.087 0.000 0.896 226 L HN 0.255 nan 8.230 nan 0.000 0.432 227 K N -1.945 118.519 120.400 0.107 0.000 2.097 227 K HA -0.268 4.053 4.320 0.001 0.000 0.206 227 K C 2.284 178.950 176.600 0.110 0.000 1.049 227 K CA 1.660 58.002 56.287 0.091 0.000 0.933 227 K CB -0.430 32.119 32.500 0.082 0.000 0.717 227 K HN 0.411 nan 8.250 nan 0.000 0.442 228 Y N 1.197 121.515 120.300 0.031 0.000 2.128 228 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 228 Y C 1.837 177.756 175.900 0.032 0.000 1.154 228 Y CA 1.647 59.764 58.100 0.028 0.000 1.149 228 Y CB -0.436 38.041 38.460 0.028 0.000 0.976 228 Y HN -0.159 nan 8.280 nan 0.000 0.505 229 V N -0.303 119.640 119.914 0.048 0.000 2.255 229 V HA -0.367 3.753 4.120 0.001 0.000 0.247 229 V C 2.309 178.358 176.094 -0.076 0.000 1.051 229 V CA 2.541 64.817 62.300 -0.038 0.000 1.018 229 V CB -1.354 30.530 31.823 0.102 0.000 0.641 229 V HN 0.490 nan 8.190 nan 0.000 0.445 230 T N 0.694 115.240 114.554 -0.013 0.000 2.699 230 T HA -0.198 4.153 4.350 0.001 0.000 0.268 230 T C 1.968 176.637 174.700 -0.052 0.000 1.036 230 T CA 2.032 64.124 62.100 -0.013 0.000 1.147 230 T CB -0.378 68.499 68.868 0.015 0.000 0.862 230 T HN 0.739 nan 8.240 nan 0.000 0.446 231 S N 0.490 116.138 115.700 -0.085 0.000 2.527 231 S HA 0.045 4.515 4.470 0.001 0.000 0.222 231 S C 1.755 176.258 174.600 -0.162 0.000 0.985 231 S CA 0.185 58.326 58.200 -0.099 0.000 0.921 231 S CB -0.060 63.098 63.200 -0.071 0.000 0.772 231 S HN 0.312 nan 8.310 nan 0.000 0.529 232 Q N 0.901 120.548 119.800 -0.255 0.000 2.352 232 Q HA 0.320 4.661 4.340 0.001 0.000 0.212 232 Q C 0.640 176.547 176.000 -0.156 0.000 0.888 232 Q CA 0.288 55.930 55.803 -0.270 0.000 0.934 232 Q CB 1.061 29.494 28.738 -0.509 0.000 1.093 232 Q HN 0.681 nan 8.270 nan 0.000 0.523 233 V N -1.781 118.067 119.914 -0.111 0.000 2.864 233 V HA 0.500 4.620 4.120 0.001 0.000 0.314 233 V C 0.710 176.782 176.094 -0.036 0.000 1.073 233 V CA -0.872 61.391 62.300 -0.062 0.000 0.956 233 V CB 1.864 33.661 31.823 -0.042 0.000 1.023 233 V HN -0.130 nan 8.190 nan 0.000 0.435 234 N N 0.895 119.581 118.700 -0.023 0.000 2.354 234 N HA -0.016 4.725 4.740 0.001 0.000 0.179 234 N C 0.784 176.297 175.510 0.004 0.000 1.021 234 N CA 0.811 53.855 53.050 -0.010 0.000 0.887 234 N CB -0.081 38.401 38.487 -0.008 0.000 0.974 234 N HN 0.836 nan 8.380 nan 0.000 0.437 235 T N 1.673 116.234 114.554 0.012 0.000 2.928 235 T HA 0.024 4.374 4.350 0.001 0.000 0.305 235 T C 0.405 175.124 174.700 0.032 0.000 1.035 235 T CA 0.323 62.441 62.100 0.031 0.000 1.145 235 T CB 0.612 69.507 68.868 0.046 0.000 0.963 235 T HN 0.036 nan 8.240 nan 0.000 0.545 236 T N 5.155 119.731 114.554 0.037 0.000 2.867 236 T HA 0.160 4.510 4.350 0.001 0.000 0.297 236 T C 0.337 175.064 174.700 0.046 0.000 0.989 236 T CA -0.216 61.906 62.100 0.036 0.000 1.159 236 T CB -0.059 68.830 68.868 0.035 0.000 0.928 236 T HN 0.261 nan 8.240 nan 0.000 0.538 237 I N 4.014 124.610 120.570 0.043 0.000 2.404 237 I HA 0.420 4.590 4.170 0.001 0.000 0.293 237 I C 0.059 176.205 176.117 0.049 0.000 0.992 237 I CA -0.736 60.597 61.300 0.055 0.000 1.149 237 I CB 1.438 39.471 38.000 0.056 0.000 1.315 237 I HN 0.636 nan 8.210 nan 0.000 0.446 238 M N 5.170 124.802 119.600 0.053 0.000 2.311 238 M HA 0.692 5.173 4.480 0.001 0.000 0.325 238 M C -0.726 175.604 176.300 0.050 0.000 1.061 238 M CA -0.578 54.749 55.300 0.045 0.000 0.957 238 M CB 2.007 34.631 32.600 0.039 0.000 1.646 238 M HN 0.689 nan 8.290 nan 0.000 0.434 239 A N 3.071 125.920 122.820 0.048 0.000 2.331 239 A HA 0.414 4.734 4.320 0.001 0.000 0.283 239 A C -0.419 177.198 177.584 0.055 0.000 1.142 239 A CA -0.354 51.717 52.037 0.057 0.000 0.812 239 A CB 0.631 19.666 19.000 0.060 0.000 1.074 239 A HN 0.961 nan 8.150 nan 0.000 0.497 240 D N 0.578 121.018 120.400 0.066 0.000 3.028 240 D HA 0.030 4.670 4.640 0.001 0.000 0.205 240 D C 1.225 177.588 176.300 0.105 0.000 1.489 240 D CA 0.351 54.385 54.000 0.058 0.000 1.452 240 D CB -0.231 40.595 40.800 0.044 0.000 1.052 240 D HN 0.391 nan 8.370 nan 0.000 0.221 241 E N 0.301 120.585 120.200 0.139 0.000 2.209 241 E HA -0.035 4.315 4.350 0.001 0.000 0.196 241 E C 1.941 178.733 176.600 0.320 0.000 0.993 241 E CA 0.879 57.446 56.400 0.277 0.000 0.819 241 E CB -0.197 29.641 29.700 0.230 0.000 0.745 241 E HN 0.072 nan 8.360 nan 0.000 0.477 242 S N -0.786 115.022 115.700 0.180 0.000 2.515 242 S HA -0.037 4.434 4.470 0.001 0.000 0.231 242 S C 0.537 175.233 174.600 0.159 0.000 0.987 242 S CA 0.292 58.569 58.200 0.128 0.000 0.936 242 S CB -0.084 63.166 63.200 0.083 0.000 0.766 242 S HN 0.355 nan 8.310 nan 0.000 0.528 243 C N 1.115 120.552 119.300 0.228 0.000 2.356 243 C HA 0.612 5.072 4.460 0.001 0.000 0.324 243 C C 0.567 175.757 174.990 0.334 0.000 1.167 243 C CA -0.911 58.239 59.018 0.220 0.000 1.420 243 C CB -1.332 26.478 27.740 0.117 0.000 2.036 243 C HN 0.383 nan 8.230 nan 0.000 0.435 244 F N 2.411 122.392 119.950 0.051 0.000 2.399 244 F HA 0.246 4.773 4.527 0.000 0.000 0.282 244 F C 1.295 177.138 175.800 0.072 0.000 1.027 244 F CA 0.850 58.898 58.000 0.080 0.000 1.333 244 F CB -0.116 38.965 39.000 0.134 0.000 1.132 244 F HN 0.652 nan 8.300 nan 0.000 0.590 245 D N -1.475 119.090 120.400 0.275 0.000 2.654 245 D HA 0.476 5.117 4.640 0.001 0.000 0.255 245 D C 1.030 177.386 176.300 0.094 0.000 1.101 245 D CA -0.163 53.932 54.000 0.159 0.000 1.116 245 D CB 0.295 41.198 40.800 0.173 0.000 1.348 245 D HN 0.016 nan 8.370 nan 0.000 0.609 246 A N -0.678 122.176 122.820 0.057 0.000 1.940 246 A HA -0.232 4.088 4.320 0.001 0.000 0.219 246 A C 1.975 179.579 177.584 0.033 0.000 1.176 246 A CA 1.733 53.786 52.037 0.028 0.000 0.631 246 A CB -0.983 18.019 19.000 0.003 0.000 0.814 246 A HN 0.607 nan 8.150 nan 0.000 0.446 247 Q N -0.519 119.307 119.800 0.043 0.000 2.124 247 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 247 Q C 1.362 177.383 176.000 0.034 0.000 0.977 247 Q CA 1.369 57.193 55.803 0.034 0.000 0.850 247 Q CB -0.203 28.555 28.738 0.034 0.000 0.901 247 Q HN 0.612 nan 8.270 nan 0.000 0.429 248 D N 0.544 120.975 120.400 0.052 0.000 2.117 248 D HA -0.112 4.529 4.640 0.001 0.000 0.198 248 D C 1.804 178.132 176.300 0.047 0.000 0.982 248 D CA 1.261 55.292 54.000 0.052 0.000 0.828 248 D CB -0.164 40.689 40.800 0.089 0.000 0.967 248 D HN 0.233 nan 8.370 nan 0.000 0.464 249 A N 0.999 123.848 122.820 0.047 0.000 1.908 249 A HA -0.160 4.161 4.320 0.001 0.000 0.218 249 A C 2.159 179.757 177.584 0.023 0.000 1.181 249 A CA 1.058 53.115 52.037 0.034 0.000 0.627 249 A CB -0.719 18.296 19.000 0.025 0.000 0.818 249 A HN 0.237 nan 8.150 nan 0.000 0.445 250 L N -0.328 120.907 121.223 0.019 0.000 2.046 250 L HA -0.137 4.204 4.340 0.001 0.000 0.208 250 L C 2.198 179.077 176.870 0.015 0.000 1.077 250 L CA 2.319 57.167 54.840 0.013 0.000 0.747 250 L CB -0.658 41.407 42.059 0.011 0.000 0.896 250 L HN 0.352 nan 8.230 nan 0.000 0.432 251 E N -0.266 119.945 120.200 0.017 0.000 2.077 251 E HA -0.191 4.160 4.350 0.001 0.000 0.193 251 E C 2.306 178.918 176.600 0.019 0.000 0.989 251 E CA 1.533 57.942 56.400 0.016 0.000 0.800 251 E CB -0.348 29.360 29.700 0.014 0.000 0.746 251 E HN 0.536 nan 8.360 nan 0.000 0.452 252 L N 0.465 121.702 121.223 0.024 0.000 2.017 252 L HA -0.178 4.162 4.340 0.001 0.000 0.208 252 L C 2.649 179.533 176.870 0.023 0.000 1.073 252 L CA 1.409 56.265 54.840 0.028 0.000 0.745 252 L CB -0.629 41.450 42.059 0.034 0.000 0.894 252 L HN 0.096 nan 8.230 nan 0.000 0.432 253 V N -2.638 117.287 119.914 0.019 0.000 2.667 253 V HA -0.193 3.928 4.120 0.001 0.000 0.252 253 V C 2.427 178.529 176.094 0.013 0.000 1.065 253 V CA 1.584 63.892 62.300 0.014 0.000 1.083 253 V CB -0.659 31.169 31.823 0.010 0.000 0.692 253 V HN 0.426 nan 8.190 nan 0.000 0.468 254 K N 0.626 121.034 120.400 0.013 0.000 2.057 254 K HA -0.181 4.139 4.320 0.001 0.000 0.207 254 K C 2.004 178.612 176.600 0.014 0.000 1.049 254 K CA 1.790 58.084 56.287 0.012 0.000 0.931 254 K CB -0.062 32.444 32.500 0.011 0.000 0.714 254 K HN 0.379 nan 8.250 nan 0.000 0.440 255 K N -0.505 119.906 120.400 0.017 0.000 2.426 255 K HA 0.128 4.448 4.320 0.001 0.000 0.193 255 K C 0.467 177.081 176.600 0.023 0.000 1.028 255 K CA 0.707 57.007 56.287 0.021 0.000 1.047 255 K CB 0.496 33.011 32.500 0.024 0.000 0.821 255 K HN 0.446 nan 8.250 nan 0.000 0.513 256 G N 1.006 109.819 108.800 0.021 0.000 2.295 256 G HA2 -0.301 3.660 3.960 0.001 0.000 0.287 256 G HA3 -0.301 3.660 3.960 0.001 0.000 0.287 256 G C 0.748 175.664 174.900 0.026 0.000 1.055 256 G CA 0.813 45.925 45.100 0.020 0.000 0.922 256 G HN 0.296 nan 8.290 nan 0.000 0.503 257 T N -1.496 113.076 114.554 0.031 0.000 2.821 257 T HA 0.207 4.557 4.350 0.001 0.000 0.267 257 T C 1.472 176.195 174.700 0.040 0.000 1.046 257 T CA 1.785 63.908 62.100 0.039 0.000 1.139 257 T CB -0.061 68.832 68.868 0.042 0.000 0.871 257 T HN 1.590 nan 8.240 nan 0.000 0.454 258 V N -1.926 118.009 119.914 0.034 0.000 3.182 258 V HA 0.541 4.661 4.120 0.001 0.000 0.308 258 V C -0.390 175.719 176.094 0.026 0.000 1.240 258 V CA -0.955 61.365 62.300 0.034 0.000 1.063 258 V CB 1.956 33.803 31.823 0.040 0.000 1.076 258 V HN -0.176 nan 8.190 nan 0.000 0.446 259 D N -0.060 120.356 120.400 0.026 0.000 2.277 259 D HA 0.238 4.879 4.640 0.001 0.000 0.209 259 D C 0.358 176.670 176.300 0.019 0.000 0.970 259 D CA 1.299 55.311 54.000 0.020 0.000 0.874 259 D CB 1.233 42.045 40.800 0.021 0.000 0.982 259 D HN 0.411 nan 8.370 nan 0.000 0.504 260 V N 0.846 120.774 119.914 0.023 0.000 3.049 260 V HA 0.415 4.535 4.120 0.001 0.000 0.309 260 V C -0.661 175.447 176.094 0.023 0.000 1.148 260 V CA -0.831 61.480 62.300 0.020 0.000 0.990 260 V CB 3.203 35.038 31.823 0.021 0.000 1.039 260 V HN -0.137 nan 8.190 nan 0.000 0.430 261 I N 2.403 122.983 120.570 0.018 0.000 2.465 261 I HA 0.420 4.590 4.170 0.001 0.000 0.291 261 I C -0.705 175.420 176.117 0.013 0.000 1.014 261 I CA -0.554 60.758 61.300 0.021 0.000 1.093 261 I CB 2.073 40.086 38.000 0.021 0.000 1.267 261 I HN 0.596 nan 8.210 nan 0.000 0.431 262 N N 7.085 125.794 118.700 0.015 0.000 2.426 262 N HA 0.456 5.196 4.740 0.001 0.000 0.257 262 N C -0.900 174.604 175.510 -0.010 0.000 1.002 262 N CA -0.174 52.877 53.050 0.003 0.000 0.942 262 N CB 0.745 39.235 38.487 0.005 0.000 1.112 262 N HN 0.414 nan 8.380 nan 0.000 0.499 263 I N 2.550 123.108 120.570 -0.020 0.000 2.440 263 I HA 0.295 4.465 4.170 0.001 0.000 0.294 263 I C 0.300 176.384 176.117 -0.054 0.000 0.995 263 I CA -0.439 60.840 61.300 -0.034 0.000 1.306 263 I CB 1.029 39.010 38.000 -0.031 0.000 1.407 263 I HN 0.251 nan 8.210 nan 0.000 0.501 264 K N 5.715 126.068 120.400 -0.079 0.000 2.565 264 K HA 0.371 4.692 4.320 0.001 0.000 0.249 264 K C 0.389 176.932 176.600 -0.095 0.000 0.958 264 K CA -0.620 55.609 56.287 -0.096 0.000 0.806 264 K CB 2.281 34.700 32.500 -0.135 0.000 1.194 264 K HN 0.528 nan 8.250 nan 0.000 0.434 265 L N 1.831 123.012 121.223 -0.071 0.000 2.129 265 L HA -0.197 4.143 4.340 0.001 0.000 0.212 265 L C 1.645 178.478 176.870 -0.062 0.000 1.087 265 L CA 1.260 56.069 54.840 -0.052 0.000 0.757 265 L CB -0.281 41.757 42.059 -0.036 0.000 0.896 265 L HN 0.679 nan 8.230 nan 0.000 0.434 266 M N -0.845 118.699 119.600 -0.093 0.000 2.659 266 M HA -0.055 4.426 4.480 0.001 0.000 0.243 266 M C 1.727 177.924 176.300 -0.172 0.000 1.111 266 M CA 1.180 56.412 55.300 -0.113 0.000 1.070 266 M CB -0.629 31.901 32.600 -0.117 0.000 1.525 266 M HN 0.208 nan 8.290 nan 0.000 0.517 267 K N -0.405 119.866 120.400 -0.215 0.000 2.287 267 K HA 0.044 4.364 4.320 0.001 0.000 0.199 267 K C 1.805 178.326 176.600 -0.132 0.000 1.061 267 K CA 0.939 57.004 56.287 -0.370 0.000 0.976 267 K CB 0.438 32.591 32.500 -0.578 0.000 0.898 267 K HN 0.496 nan 8.250 nan 0.000 0.492 268 C N -1.022 118.243 119.300 -0.059 0.000 2.799 268 C HA 0.438 4.899 4.460 0.001 0.000 0.267 268 C C 1.298 176.321 174.990 0.056 0.000 1.257 268 C CA -0.053 58.985 59.018 0.034 0.000 1.702 268 C CB -0.506 27.244 27.740 0.017 0.000 1.934 268 C HN 0.563 nan 8.230 nan 0.000 0.594 269 G N 0.132 108.952 108.800 0.033 0.000 2.149 269 G HA2 0.408 4.369 3.960 0.001 0.000 0.235 269 G HA3 0.408 4.369 3.960 0.001 0.000 0.235 269 G C 0.648 175.645 174.900 0.161 0.000 1.018 269 G CA 0.282 45.433 45.100 0.086 0.000 0.728 269 G HN 2.553 nan 8.290 nan 0.000 0.508 270 G N -1.706 107.153 108.800 0.098 0.000 2.462 270 G HA2 0.149 4.110 3.960 0.001 0.000 0.685 270 G HA3 0.149 4.110 3.960 0.001 0.000 0.685 270 G C 0.726 175.669 174.900 0.071 0.000 1.295 270 G CA -0.141 45.035 45.100 0.127 0.000 0.941 270 G HN 0.887 nan 8.290 nan 0.000 0.554 271 I N -0.507 120.078 120.570 0.025 0.000 2.286 271 I HA -0.177 3.994 4.170 0.001 0.000 0.248 271 I C 2.364 178.437 176.117 -0.074 0.000 1.115 271 I CA 2.044 63.247 61.300 -0.161 0.000 1.392 271 I CB -0.311 37.323 38.000 -0.611 0.000 1.065 271 I HN 0.712 nan 8.210 nan 0.000 0.418 272 H N 0.864 119.961 119.070 0.046 0.000 2.319 272 H HA -0.254 4.302 4.556 0.001 0.000 0.299 272 H C 2.110 177.369 175.328 -0.116 0.000 1.092 272 H CA 2.224 58.279 56.048 0.012 0.000 1.302 272 H CB 0.116 29.803 29.762 -0.125 0.000 1.373 272 H HN 0.231 nan 8.280 nan 0.000 0.497 273 E N -0.120 120.025 120.200 -0.093 0.000 2.112 273 E HA 0.016 4.366 4.350 0.001 0.000 0.190 273 E C 2.234 178.784 176.600 -0.084 0.000 0.979 273 E CA 0.963 57.300 56.400 -0.104 0.000 0.814 273 E CB -0.409 29.275 29.700 -0.027 0.000 0.762 273 E HN 0.528 nan 8.360 nan 0.000 0.460 274 A N 0.564 123.345 122.820 -0.065 0.000 1.940 274 A HA -0.153 4.168 4.320 0.001 0.000 0.219 274 A C 2.214 179.750 177.584 -0.081 0.000 1.176 274 A CA 1.334 53.333 52.037 -0.063 0.000 0.631 274 A CB -0.727 18.234 19.000 -0.065 0.000 0.814 274 A HN 0.343 nan 8.150 nan 0.000 0.446 275 L N -0.755 120.401 121.223 -0.112 0.000 2.046 275 L HA -0.223 4.118 4.340 0.001 0.000 0.208 275 L C 2.605 179.413 176.870 -0.104 0.000 1.077 275 L CA 1.800 56.575 54.840 -0.109 0.000 0.747 275 L CB -0.423 41.560 42.059 -0.125 0.000 0.896 275 L HN 0.368 nan 8.230 nan 0.000 0.432 276 K N 0.180 120.501 120.400 -0.132 0.000 2.063 276 K HA -0.171 4.149 4.320 0.001 0.000 0.208 276 K C 2.045 178.609 176.600 -0.060 0.000 1.048 276 K CA 1.412 57.637 56.287 -0.104 0.000 0.928 276 K CB -0.266 32.165 32.500 -0.115 0.000 0.713 276 K HN 0.244 nan 8.250 nan 0.000 0.442 277 I N 1.393 121.933 120.570 -0.049 0.000 2.179 277 I HA -0.309 3.861 4.170 0.001 0.000 0.242 277 I C 2.301 178.401 176.117 -0.029 0.000 1.088 277 I CA 1.232 62.517 61.300 -0.026 0.000 1.357 277 I CB -0.384 37.607 38.000 -0.015 0.000 1.051 277 I HN 0.218 nan 8.210 nan 0.000 0.409 278 N N 0.747 119.423 118.700 -0.040 0.000 2.120 278 N HA -0.214 4.526 4.740 0.001 0.000 0.188 278 N C 1.887 177.373 175.510 -0.041 0.000 1.024 278 N CA 1.517 54.542 53.050 -0.040 0.000 0.852 278 N CB -0.026 38.432 38.487 -0.049 0.000 1.003 278 N HN 0.332 nan 8.380 nan 0.000 0.424 279 Q N -0.337 119.436 119.800 -0.045 0.000 2.079 279 Q HA -0.040 4.300 4.340 0.001 0.000 0.200 279 Q C 2.082 178.064 176.000 -0.030 0.000 0.974 279 Q CA 1.206 56.985 55.803 -0.040 0.000 0.840 279 Q CB -0.030 28.682 28.738 -0.043 0.000 0.898 279 Q HN 0.479 nan 8.270 nan 0.000 0.430 280 I N -0.074 120.480 120.570 -0.027 0.000 2.179 280 I HA -0.341 3.829 4.170 0.001 0.000 0.242 280 I C 2.307 178.416 176.117 -0.014 0.000 1.088 280 I CA 0.796 62.086 61.300 -0.017 0.000 1.357 280 I CB -0.257 37.736 38.000 -0.012 0.000 1.051 280 I HN 0.333 nan 8.210 nan 0.000 0.409 281 C N 0.263 119.554 119.300 -0.015 0.000 2.432 281 C HA -0.179 4.281 4.460 0.001 0.000 0.277 281 C C 2.790 177.770 174.990 -0.017 0.000 1.249 281 C CA 1.061 60.072 59.018 -0.012 0.000 1.725 281 C CB -1.003 26.730 27.740 -0.011 0.000 2.028 281 C HN 0.532 nan 8.230 nan 0.000 0.477 282 E N 0.532 120.716 120.200 -0.026 0.000 2.097 282 E HA -0.233 4.118 4.350 0.001 0.000 0.196 282 E C 1.886 178.471 176.600 -0.025 0.000 1.000 282 E CA 1.860 58.240 56.400 -0.033 0.000 0.804 282 E CB -0.112 29.560 29.700 -0.046 0.000 0.740 282 E HN 0.590 nan 8.360 nan 0.000 0.454 283 T N 0.075 114.616 114.554 -0.021 0.000 2.833 283 T HA -0.068 4.282 4.350 0.001 0.000 0.269 283 T C 1.601 176.295 174.700 -0.010 0.000 1.054 283 T CA 1.127 63.218 62.100 -0.015 0.000 1.135 283 T CB -0.108 68.752 68.868 -0.013 0.000 0.869 283 T HN 0.306 nan 8.240 nan 0.000 0.466 284 A N 0.238 123.053 122.820 -0.009 0.000 2.251 284 A HA 0.531 4.851 4.320 0.001 0.000 0.209 284 A C 1.829 179.410 177.584 -0.004 0.000 1.187 284 A CA 0.704 52.738 52.037 -0.004 0.000 0.823 284 A CB -0.579 18.421 19.000 -0.001 0.000 0.846 284 A HN 0.696 nan 8.150 nan 0.000 0.486 285 G N -0.791 108.005 108.800 -0.008 0.000 2.137 285 G HA2 -0.168 3.793 3.960 0.001 0.000 0.237 285 G HA3 -0.168 3.793 3.960 0.001 0.000 0.237 285 G C -0.176 174.721 174.900 -0.006 0.000 1.002 285 G CA 0.231 45.327 45.100 -0.008 0.000 0.702 285 G HN 0.314 nan 8.290 nan 0.000 0.515 286 I N 1.125 121.691 120.570 -0.007 0.000 2.378 286 I HA 0.371 4.542 4.170 0.001 0.000 0.291 286 I C 0.638 176.750 176.117 -0.009 0.000 0.992 286 I CA -1.099 60.199 61.300 -0.003 0.000 1.154 286 I CB 1.227 39.228 38.000 0.002 0.000 1.315 286 I HN 0.215 nan 8.210 nan 0.000 0.448 287 E N 4.055 124.251 120.200 -0.007 0.000 2.345 287 E HA 0.415 4.765 4.350 0.001 0.000 0.259 287 E C -0.915 175.680 176.600 -0.008 0.000 1.117 287 E CA -0.428 55.964 56.400 -0.013 0.000 0.913 287 E CB 1.452 31.147 29.700 -0.009 0.000 1.057 287 E HN 0.484 nan 8.360 nan 0.000 0.432 288 C N 1.411 120.703 119.300 -0.014 0.000 2.614 288 C HA 0.588 5.049 4.460 0.001 0.000 0.320 288 C C -0.111 174.874 174.990 -0.008 0.000 1.200 288 C CA -0.606 58.406 59.018 -0.010 0.000 1.700 288 C CB 1.055 28.784 27.740 -0.018 0.000 2.275 288 C HN 0.742 nan 8.230 nan 0.000 0.492 289 M N 2.604 122.202 119.600 -0.004 0.000 2.662 289 M HA 0.772 5.252 4.480 0.001 0.000 0.310 289 M C -1.572 174.721 176.300 -0.010 0.000 1.204 289 M CA -0.580 54.719 55.300 -0.002 0.000 0.891 289 M CB 1.687 34.291 32.600 0.006 0.000 1.732 289 M HN 0.794 nan 8.290 nan 0.000 0.467 290 I N 2.033 122.595 120.570 -0.013 0.000 2.498 290 I HA 0.758 4.928 4.170 0.001 0.000 0.290 290 I C -0.508 175.593 176.117 -0.027 0.000 1.032 290 I CA -0.266 61.020 61.300 -0.024 0.000 1.073 290 I CB 1.857 39.841 38.000 -0.025 0.000 1.251 290 I HN 0.821 nan 8.210 nan 0.000 0.426 291 G N 5.008 113.784 108.800 -0.040 0.000 3.209 291 G HA2 0.723 4.683 3.960 0.001 0.000 0.236 291 G HA3 0.723 4.683 3.960 0.001 0.000 0.236 291 G C -1.206 173.653 174.900 -0.067 0.000 1.329 291 G CA -0.356 44.715 45.100 -0.049 0.000 1.015 291 G HN 0.901 nan 8.290 nan 0.000 0.571 292 C N -2.144 117.108 119.300 -0.081 0.000 3.291 292 C HA 0.839 5.299 4.460 0.001 0.000 0.316 292 C C -0.295 174.633 174.990 -0.104 0.000 1.391 292 C CA -1.234 57.727 59.018 -0.096 0.000 1.394 292 C CB 0.974 28.648 27.740 -0.110 0.000 1.744 292 C HN 0.626 nan 8.230 nan 0.000 0.461 293 M N 1.792 121.328 119.600 -0.107 0.000 2.359 293 M HA 0.416 4.896 4.480 0.001 0.000 0.322 293 M C 1.273 177.502 176.300 -0.118 0.000 1.166 293 M CA -0.228 55.009 55.300 -0.105 0.000 1.067 293 M CB 0.837 33.372 32.600 -0.109 0.000 1.523 293 M HN 1.046 nan 8.290 nan 0.000 0.467 294 A N 1.181 123.936 122.820 -0.109 0.000 2.067 294 A HA -0.063 4.258 4.320 0.001 0.000 0.219 294 A C 1.217 178.754 177.584 -0.078 0.000 1.158 294 A CA 1.285 53.208 52.037 -0.191 0.000 0.661 294 A CB -0.366 18.474 19.000 -0.268 0.000 0.801 294 A HN 0.876 nan 8.150 nan 0.000 0.452 295 E N 0.064 120.246 120.200 -0.030 0.000 2.496 295 E HA 0.125 4.476 4.350 0.001 0.000 0.202 295 E C -0.188 176.391 176.600 -0.035 0.000 1.021 295 E CA -0.158 56.235 56.400 -0.012 0.000 1.015 295 E CB 0.201 29.914 29.700 0.021 0.000 1.102 295 E HN 0.869 nan 8.360 nan 0.000 0.452 296 E N -0.293 119.874 120.200 -0.057 0.000 2.299 296 E HA 0.537 4.888 4.350 0.001 0.000 0.260 296 E C 0.124 176.689 176.600 -0.059 0.000 0.944 296 E CA -0.790 55.577 56.400 -0.054 0.000 0.815 296 E CB 1.762 31.424 29.700 -0.063 0.000 1.252 296 E HN 0.002 nan 8.360 nan 0.000 0.418 297 T N -2.187 112.337 114.554 -0.050 0.000 2.544 297 T HA 0.238 4.589 4.350 0.001 0.000 0.244 297 T C 1.227 175.894 174.700 -0.055 0.000 0.829 297 T CA 0.227 62.295 62.100 -0.053 0.000 1.210 297 T CB 0.159 69.006 68.868 -0.034 0.000 1.487 297 T HN 0.376 nan 8.240 nan 0.000 0.488 298 T N 1.500 116.026 114.554 -0.047 0.000 2.624 298 T HA -0.094 4.256 4.350 0.001 0.000 0.268 298 T C 1.974 176.655 174.700 -0.030 0.000 1.041 298 T CA 2.148 64.223 62.100 -0.043 0.000 1.159 298 T CB -0.814 68.029 68.868 -0.041 0.000 0.863 298 T HN 0.477 nan 8.240 nan 0.000 0.434 299 I N 1.161 121.716 120.570 -0.025 0.000 2.127 299 I HA -0.131 4.040 4.170 0.001 0.000 0.241 299 I C 2.997 179.115 176.117 0.002 0.000 1.075 299 I CA 1.506 62.803 61.300 -0.004 0.000 1.334 299 I CB -0.959 37.052 38.000 0.019 0.000 1.040 299 I HN 0.343 nan 8.210 nan 0.000 0.405 300 G N 1.365 110.158 108.800 -0.011 0.000 2.440 300 G HA2 -0.206 3.754 3.960 0.001 0.000 0.218 300 G HA3 -0.206 3.754 3.960 0.001 0.000 0.218 300 G C 1.615 176.500 174.900 -0.025 0.000 1.154 300 G CA 0.529 45.618 45.100 -0.019 0.000 0.767 300 G HN 0.192 nan 8.290 nan 0.000 0.552 301 I N 1.425 121.971 120.570 -0.041 0.000 2.226 301 I HA -0.114 4.056 4.170 0.001 0.000 0.245 301 I C 2.916 179.029 176.117 -0.006 0.000 1.100 301 I CA 1.526 62.794 61.300 -0.053 0.000 1.374 301 I CB -1.469 36.470 38.000 -0.103 0.000 1.057 301 I HN 0.126 nan 8.210 nan 0.000 0.413 302 T N 1.360 115.930 114.554 0.026 0.000 2.746 302 T HA -0.109 4.242 4.350 0.001 0.000 0.267 302 T C 2.073 176.884 174.700 0.184 0.000 1.039 302 T CA 1.526 63.694 62.100 0.113 0.000 1.142 302 T CB -0.313 68.618 68.868 0.106 0.000 0.866 302 T HN 0.439 nan 8.240 nan 0.000 0.444 303 A N 1.539 124.410 122.820 0.085 0.000 1.902 303 A HA 0.120 4.441 4.320 0.001 0.000 0.217 303 A C 2.653 180.274 177.584 0.062 0.000 1.181 303 A CA 1.895 53.966 52.037 0.056 0.000 0.623 303 A CB -1.139 17.866 19.000 0.009 0.000 0.818 303 A HN 0.512 nan 8.150 nan 0.000 0.443 304 A N -0.293 122.544 122.820 0.028 0.000 1.933 304 A HA 0.184 4.505 4.320 0.001 0.000 0.218 304 A C 2.471 180.069 177.584 0.024 0.000 1.175 304 A CA 1.995 54.035 52.037 0.006 0.000 0.628 304 A CB -0.906 18.081 19.000 -0.022 0.000 0.814 304 A HN 1.035 nan 8.150 nan 0.000 0.444 305 A N -1.196 121.648 122.820 0.040 0.000 1.898 305 A HA -0.174 4.147 4.320 0.001 0.000 0.216 305 A C 2.051 179.635 177.584 -0.001 0.000 1.181 305 A CA 1.457 53.498 52.037 0.006 0.000 0.620 305 A CB -0.928 18.062 19.000 -0.016 0.000 0.819 305 A HN 0.682 nan 8.150 nan 0.000 0.442 306 H N -1.280 117.814 119.070 0.039 0.000 2.353 306 H HA -0.115 4.441 4.556 0.001 0.000 0.300 306 H C 2.118 177.488 175.328 0.071 0.000 1.090 306 H CA 1.813 57.920 56.048 0.099 0.000 1.327 306 H CB -0.140 29.689 29.762 0.111 0.000 1.383 306 H HN 0.436 nan 8.280 nan 0.000 0.508 307 L N 1.002 122.299 121.223 0.124 0.000 2.027 307 L HA -0.052 4.289 4.340 0.001 0.000 0.206 307 L C 2.599 179.486 176.870 0.028 0.000 1.074 307 L CA 1.813 56.677 54.840 0.040 0.000 0.745 307 L CB -0.828 41.217 42.059 -0.024 0.000 0.898 307 L HN 0.131 nan 8.230 nan 0.000 0.433 308 A N -0.385 122.443 122.820 0.015 0.000 1.902 308 A HA -0.107 4.213 4.320 0.001 0.000 0.217 308 A C 2.445 180.036 177.584 0.012 0.000 1.181 308 A CA 1.893 53.932 52.037 0.003 0.000 0.623 308 A CB -1.214 17.783 19.000 -0.005 0.000 0.818 308 A HN 0.585 nan 8.150 nan 0.000 0.443 309 A N -0.294 122.523 122.820 -0.006 0.000 1.930 309 A HA 0.200 4.520 4.320 0.001 0.000 0.217 309 A C 2.463 180.078 177.584 0.051 0.000 1.175 309 A CA 1.960 53.978 52.037 -0.032 0.000 0.627 309 A CB -0.894 18.000 19.000 -0.177 0.000 0.815 309 A HN 1.040 nan 8.150 nan 0.000 0.443 310 A N -1.484 121.396 122.820 0.099 0.000 1.969 310 A HA 0.009 4.329 4.320 0.001 0.000 0.218 310 A C 1.204 178.867 177.584 0.132 0.000 1.169 310 A CA 0.698 52.833 52.037 0.164 0.000 0.635 310 A CB -0.102 19.007 19.000 0.183 0.000 0.810 310 A HN 0.476 nan 8.150 nan 0.000 0.445 311 Q N -0.316 119.515 119.800 0.052 0.000 2.314 311 Q HA 0.197 4.538 4.340 0.001 0.000 0.259 311 Q C 0.451 176.367 176.000 -0.140 0.000 0.951 311 Q CA -0.217 55.563 55.803 -0.038 0.000 0.909 311 Q CB 1.775 30.488 28.738 -0.043 0.000 1.236 311 Q HN 0.578 nan 8.270 nan 0.000 0.444 312 K N 3.036 123.196 120.400 -0.400 0.000 2.063 312 K HA -0.210 4.111 4.320 0.001 0.000 0.208 312 K C 1.108 177.526 176.600 -0.304 0.000 1.048 312 K CA 1.707 57.575 56.287 -0.698 0.000 0.928 312 K CB 0.250 32.066 32.500 -1.140 0.000 0.713 312 K HN 0.378 nan 8.250 nan 0.000 0.442 313 N N 0.466 119.043 118.700 -0.203 0.000 2.550 313 N HA -0.007 4.734 4.740 0.001 0.000 0.186 313 N C -0.166 175.301 175.510 -0.071 0.000 1.110 313 N CA 0.311 53.292 53.050 -0.115 0.000 0.912 313 N CB 0.105 38.538 38.487 -0.091 0.000 0.968 313 N HN 0.169 nan 8.380 nan 0.000 0.448 314 I N 1.156 121.687 120.570 -0.064 0.000 2.256 314 I HA 0.053 4.223 4.170 0.001 0.000 0.294 314 I C 0.954 177.059 176.117 -0.019 0.000 1.127 314 I CA -0.134 61.146 61.300 -0.033 0.000 1.247 314 I CB 0.622 38.606 38.000 -0.027 0.000 1.460 314 I HN 0.163 nan 8.210 nan 0.000 0.511 315 T N 2.196 116.742 114.554 -0.012 0.000 3.081 315 T HA 0.246 4.596 4.350 0.001 0.000 0.250 315 T C 0.878 175.587 174.700 0.016 0.000 1.100 315 T CA 0.015 62.117 62.100 0.004 0.000 1.038 315 T CB 0.228 69.097 68.868 0.003 0.000 0.962 315 T HN 0.402 nan 8.240 nan 0.000 0.516 316 R N 0.157 120.664 120.500 0.013 0.000 2.795 316 R HA 0.803 5.144 4.340 0.001 0.000 0.275 316 R C -1.582 174.728 176.300 0.017 0.000 0.981 316 R CA -0.852 55.260 56.100 0.021 0.000 0.917 316 R CB 2.356 32.669 30.300 0.022 0.000 1.202 316 R HN 0.246 nan 8.270 nan 0.000 0.469 317 A N 0.991 123.827 122.820 0.027 0.000 2.455 317 A HA 0.387 4.707 4.320 0.001 0.000 0.300 317 A C -1.572 176.030 177.584 0.031 0.000 1.040 317 A CA -0.586 51.464 52.037 0.021 0.000 0.697 317 A CB 1.694 20.707 19.000 0.022 0.000 1.265 317 A HN 0.682 nan 8.150 nan 0.000 0.407 318 D N 2.503 122.908 120.400 0.008 0.000 2.502 318 D HA 0.424 5.064 4.640 0.001 0.000 0.301 318 D C -1.130 175.148 176.300 -0.036 0.000 1.202 318 D CA 0.072 54.072 54.000 0.001 0.000 0.878 318 D CB -0.041 40.754 40.800 -0.009 0.000 1.062 318 D HN 0.337 nan 8.370 nan 0.000 0.499 319 L N 2.653 123.853 121.223 -0.039 0.000 2.599 319 L HA 0.367 4.708 4.340 0.001 0.000 0.241 319 L C 0.175 176.894 176.870 -0.253 0.000 1.207 319 L CA -0.396 54.375 54.840 -0.115 0.000 0.987 319 L CB 0.950 42.959 42.059 -0.083 0.000 1.318 319 L HN 0.157 nan 8.230 nan 0.000 0.458 320 D N -0.008 120.219 120.400 -0.288 0.000 2.431 320 D HA 0.070 4.710 4.640 0.001 0.000 0.213 320 D C 1.506 177.489 176.300 -0.528 0.000 1.130 320 D CA 0.185 53.862 54.000 -0.538 0.000 0.834 320 D CB 0.642 41.401 40.800 -0.068 0.000 0.985 320 D HN 0.252 nan 8.370 nan 0.000 0.504 321 A N 1.272 123.874 122.820 -0.364 0.000 1.917 321 A HA -0.216 4.104 4.320 0.001 0.000 0.219 321 A C 2.329 179.775 177.584 -0.230 0.000 1.182 321 A CA 2.663 54.553 52.037 -0.245 0.000 0.633 321 A CB -1.348 17.543 19.000 -0.182 0.000 0.819 321 A HN 0.436 nan 8.150 nan 0.000 0.448 322 T N -3.135 111.220 114.554 -0.331 0.000 2.915 322 T HA -0.102 4.248 4.350 0.001 0.000 0.269 322 T C 1.409 176.114 174.700 0.008 0.000 1.071 322 T CA 1.317 63.317 62.100 -0.167 0.000 1.132 322 T CB -0.613 68.173 68.868 -0.136 0.000 0.878 322 T HN 0.257 nan 8.240 nan 0.000 0.479 323 F N 2.237 122.191 119.950 0.007 0.000 2.365 323 F HA 0.322 4.849 4.527 0.000 0.000 0.300 323 F C 2.376 178.171 175.800 -0.008 0.000 1.090 323 F CA -0.160 57.847 58.000 0.011 0.000 1.408 323 F CB -1.077 37.931 39.000 0.014 0.000 1.060 323 F HN 0.415 nan 8.300 nan 0.000 0.534 324 G N -0.191 108.682 108.800 0.121 0.000 3.393 324 G HA2 0.344 4.304 3.960 0.001 0.000 0.255 324 G HA3 0.344 4.304 3.960 0.001 0.000 0.255 324 G C 0.274 175.194 174.900 0.034 0.000 1.097 324 G CA -0.182 44.954 45.100 0.060 0.000 0.780 324 G HN 0.087 nan 8.290 nan 0.000 0.540 325 L N 0.389 121.634 121.223 0.038 0.000 2.312 325 L HA 0.361 4.701 4.340 0.001 0.000 0.281 325 L C 1.129 178.018 176.870 0.032 0.000 1.070 325 L CA -0.828 54.026 54.840 0.023 0.000 0.805 325 L CB 1.671 43.736 42.059 0.011 0.000 1.174 325 L HN -0.013 nan 8.230 nan 0.000 0.434 326 E N 0.664 120.878 120.200 0.024 0.000 2.208 326 E HA -0.029 4.322 4.350 0.001 0.000 0.193 326 E C 0.447 177.060 176.600 0.022 0.000 0.988 326 E CA 0.679 57.094 56.400 0.024 0.000 0.828 326 E CB 0.425 30.137 29.700 0.020 0.000 0.763 326 E HN 0.647 nan 8.360 nan 0.000 0.478 327 T N -1.302 113.263 114.554 0.019 0.000 2.840 327 T HA 0.541 4.891 4.350 0.001 0.000 0.317 327 T C -1.794 172.913 174.700 0.012 0.000 1.401 327 T CA -0.338 61.771 62.100 0.016 0.000 1.028 327 T CB 1.481 70.356 68.868 0.012 0.000 1.317 327 T HN -0.029 nan 8.240 nan 0.000 0.495 328 A N 3.544 126.370 122.820 0.009 0.000 2.328 328 A HA 0.624 4.944 4.320 0.001 0.000 0.284 328 A C -1.214 176.366 177.584 -0.006 0.000 1.160 328 A CA -1.208 50.830 52.037 0.000 0.000 0.818 328 A CB 0.285 19.285 19.000 -0.000 0.000 1.087 328 A HN 0.724 nan 8.150 nan 0.000 0.504 329 P HA 0.027 nan 4.420 nan 0.000 0.231 329 P C 0.287 177.571 177.300 -0.026 0.000 1.168 329 P CA 1.316 64.409 63.100 -0.012 0.000 0.779 329 P CB -0.259 31.436 31.700 -0.010 0.000 0.844 330 V N -5.027 114.856 119.914 -0.051 0.000 3.165 330 V HA 0.661 4.781 4.120 0.001 0.000 0.309 330 V C -0.800 175.245 176.094 -0.083 0.000 1.267 330 V CA -0.824 61.417 62.300 -0.098 0.000 1.067 330 V CB 1.382 33.084 31.823 -0.202 0.000 1.082 330 V HN -0.253 nan 8.190 nan 0.000 0.451 331 T N 1.062 115.549 114.554 -0.111 0.000 2.867 331 T HA 0.795 5.145 4.350 0.001 0.000 0.282 331 T C 0.266 174.917 174.700 -0.082 0.000 1.000 331 T CA 0.770 62.828 62.100 -0.070 0.000 1.042 331 T CB 0.681 69.521 68.868 -0.047 0.000 0.973 331 T HN 2.216 nan 8.240 nan 0.000 0.465 332 G N 1.439 110.216 108.800 -0.038 0.000 2.681 332 G HA2 0.346 4.306 3.960 0.001 0.000 0.220 332 G HA3 0.346 4.306 3.960 0.001 0.000 0.220 332 G C 0.318 175.213 174.900 -0.010 0.000 1.353 332 G CA -0.305 44.782 45.100 -0.020 0.000 0.872 332 G HN 1.877 nan 8.290 nan 0.000 0.557 333 G N -2.461 106.352 108.800 0.022 0.000 2.645 333 G HA2 0.168 4.128 3.960 0.001 0.000 0.246 333 G HA3 0.168 4.128 3.960 0.001 0.000 0.246 333 G C 0.394 175.322 174.900 0.048 0.000 1.322 333 G CA 0.480 45.610 45.100 0.049 0.000 0.898 333 G HN 2.086 nan 8.290 nan 0.000 0.573 334 V N 1.705 121.646 119.914 0.045 0.000 2.540 334 V HA 0.393 4.514 4.120 0.001 0.000 0.297 334 V C 1.503 177.623 176.094 0.043 0.000 1.024 334 V CA 0.678 63.002 62.300 0.040 0.000 1.105 334 V CB 0.492 32.320 31.823 0.008 0.000 0.938 334 V HN 1.527 nan 8.190 nan 0.000 0.482 335 S N 5.396 121.142 115.700 0.077 0.000 2.624 335 S HA 0.336 4.807 4.470 0.001 0.000 0.263 335 S C 0.723 175.410 174.600 0.145 0.000 1.287 335 S CA -0.635 57.618 58.200 0.087 0.000 0.990 335 S CB 0.816 64.063 63.200 0.079 0.000 0.950 335 S HN 0.360 nan 8.310 nan 0.000 0.561 336 L N 0.426 121.725 121.223 0.127 0.000 2.376 336 L HA 0.260 4.600 4.340 0.001 0.000 0.219 336 L C 1.447 178.466 176.870 0.249 0.000 1.133 336 L CA 0.920 55.864 54.840 0.173 0.000 0.816 336 L CB -1.154 40.965 42.059 0.101 0.000 0.933 336 L HN 0.837 nan 8.230 nan 0.000 0.449 337 E N 1.367 121.671 120.200 0.173 0.000 2.493 337 E HA 0.152 4.502 4.350 0.001 0.000 0.255 337 E C 0.056 176.660 176.600 0.007 0.000 0.999 337 E CA -0.201 56.251 56.400 0.086 0.000 0.934 337 E CB 0.595 30.320 29.700 0.041 0.000 0.940 337 E HN 0.263 nan 8.360 nan 0.000 0.473 338 A N 6.421 129.117 122.820 -0.206 0.000 2.475 338 A HA 0.164 4.484 4.320 0.001 0.000 0.293 338 A C -0.375 176.927 177.584 -0.471 0.000 1.252 338 A CA -0.015 51.584 52.037 -0.731 0.000 0.920 338 A CB -0.167 18.597 19.000 -0.393 0.000 1.125 338 A HN 0.598 nan 8.150 nan 0.000 0.528 339 K N 2.962 123.004 120.400 -0.596 0.000 2.527 339 K HA 0.537 4.857 4.320 0.001 0.000 0.260 339 K C -2.967 173.267 176.600 -0.609 0.000 0.937 339 K CA -1.668 54.286 56.287 -0.555 0.000 0.826 339 K CB 2.336 34.679 32.500 -0.262 0.000 1.359 339 K HN 0.173 nan 8.250 nan 0.000 0.434 340 P HA -0.094 nan 4.420 nan 0.000 0.220 340 P C 0.352 177.574 177.300 -0.129 0.000 1.152 340 P CA 0.455 63.233 63.100 -0.537 0.000 0.812 340 P CB 0.266 31.578 31.700 -0.647 0.000 0.792 341 L N 1.359 122.491 121.223 -0.151 0.000 2.260 341 L HA 0.252 4.592 4.340 0.001 0.000 0.289 341 L C -0.266 176.588 176.870 -0.026 0.000 1.057 341 L CA -0.449 54.348 54.840 -0.073 0.000 0.811 341 L CB -0.083 41.921 42.059 -0.091 0.000 1.184 341 L HN -0.183 nan 8.230 nan 0.000 0.429 342 L N 5.794 127.015 121.223 -0.003 0.000 2.270 342 L HA 0.415 4.755 4.340 0.001 0.000 0.286 342 L C 0.010 176.848 176.870 -0.053 0.000 1.059 342 L CA -0.334 54.508 54.840 0.003 0.000 0.839 342 L CB 0.407 42.477 42.059 0.018 0.000 1.221 342 L HN 0.580 nan 8.230 nan 0.000 0.431 343 E N 3.553 123.724 120.200 -0.048 0.000 2.200 343 E HA 0.198 4.549 4.350 0.001 0.000 0.283 343 E C 0.547 177.109 176.600 -0.064 0.000 1.015 343 E CA -0.376 55.980 56.400 -0.073 0.000 0.819 343 E CB 1.979 31.649 29.700 -0.050 0.000 1.081 343 E HN 0.606 nan 8.360 nan 0.000 0.397 344 L N 2.458 123.612 121.223 -0.116 0.000 2.270 344 L HA 0.107 4.448 4.340 0.001 0.000 0.210 344 L C 1.186 178.115 176.870 0.099 0.000 1.104 344 L CA 0.584 55.384 54.840 -0.067 0.000 0.804 344 L CB -0.662 41.240 42.059 -0.262 0.000 0.937 344 L HN 0.840 nan 8.230 nan 0.000 0.450 345 G N 0.599 109.457 108.800 0.096 0.000 2.828 345 G HA2 -0.228 3.732 3.960 0.001 0.000 0.463 345 G HA3 -0.228 3.732 3.960 0.001 0.000 0.463 345 G C 0.160 175.184 174.900 0.207 0.000 1.394 345 G CA -0.328 44.848 45.100 0.127 0.000 0.862 345 G HN 0.223 nan 8.290 nan 0.000 0.540 346 E N 0.102 120.385 120.200 0.137 0.000 2.476 346 E HA 0.381 4.732 4.350 0.001 0.000 0.196 346 E C 1.506 178.151 176.600 0.075 0.000 1.029 346 E CA 0.544 57.011 56.400 0.111 0.000 0.896 346 E CB 0.562 30.309 29.700 0.079 0.000 1.012 346 E HN 1.000 nan 8.360 nan 0.000 0.475 347 A N 1.515 124.387 122.820 0.087 0.000 2.498 347 A HA 0.392 4.712 4.320 0.001 0.000 0.239 347 A C 0.575 178.186 177.584 0.045 0.000 1.068 347 A CA 0.199 52.272 52.037 0.061 0.000 0.766 347 A CB 0.284 19.323 19.000 0.065 0.000 1.003 347 A HN 0.183 nan 8.150 nan 0.000 0.497 348 A N 2.007 124.839 122.820 0.020 0.000 2.483 348 A HA 0.548 4.868 4.320 0.001 0.000 0.238 348 A C 1.561 179.133 177.584 -0.021 0.000 1.070 348 A CA 0.792 52.826 52.037 -0.004 0.000 0.770 348 A CB -0.755 18.246 19.000 0.002 0.000 1.008 348 A HN 2.897 nan 8.150 nan 0.000 0.497 349 G N 0.248 109.012 108.800 -0.059 0.000 2.583 349 G HA2 -0.287 3.673 3.960 0.001 0.000 0.292 349 G HA3 -0.287 3.673 3.960 0.001 0.000 0.292 349 G C 0.789 175.560 174.900 -0.215 0.000 1.203 349 G CA 0.619 45.654 45.100 -0.108 0.000 0.987 349 G HN 1.175 nan 8.290 nan 0.000 0.554 350 L N 2.112 123.236 121.223 -0.164 0.000 2.492 350 L HA 0.356 4.696 4.340 0.001 0.000 0.223 350 L C 2.364 179.230 176.870 -0.007 0.000 1.132 350 L CA 0.961 55.694 54.840 -0.178 0.000 0.850 350 L CB -0.489 41.527 42.059 -0.070 0.000 0.966 350 L HN 1.974 nan 8.230 nan 0.000 0.454 351 G N 1.286 110.093 108.800 0.012 0.000 2.198 351 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 351 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 351 G C 0.087 174.990 174.900 0.005 0.000 1.025 351 G CA 0.115 45.239 45.100 0.039 0.000 0.769 351 G HN 0.315 nan 8.290 nan 0.000 0.507 352 I N 0.729 121.282 120.570 -0.027 0.000 2.525 352 I HA 0.674 4.845 4.170 0.001 0.000 0.301 352 I C 0.621 176.591 176.117 -0.245 0.000 0.992 352 I CA -0.248 60.964 61.300 -0.148 0.000 1.162 352 I CB 2.106 39.980 38.000 -0.210 0.000 1.332 352 I HN 0.382 nan 8.210 nan 0.000 0.458 353 S N 2.851 118.331 115.700 -0.366 0.000 2.671 353 S HA 0.508 4.979 4.470 0.001 0.000 0.277 353 S C -0.400 173.952 174.600 -0.413 0.000 1.165 353 S CA -1.013 56.964 58.200 -0.372 0.000 0.822 353 S CB 1.331 64.467 63.200 -0.107 0.000 1.150 353 S HN 0.506 nan 8.310 nan 0.000 0.479 354 H N 0.000 118.996 119.070 -0.123 0.000 2.539 354 H HA 0.000 4.556 4.556 0.001 0.000 0.296 354 H CA 0.000 56.006 56.048 -0.070 0.000 1.023 354 H CB 0.000 29.779 29.762 0.028 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496