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 3kum_1_E 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.671 32.600 0.119 0.000 1.302 2 K N 5.030 125.433 120.400 0.005 0.000 2.443 2 K HA 0.602 4.921 4.320 -0.003 0.000 0.252 2 K C -0.977 175.608 176.600 -0.025 0.000 0.933 2 K CA -0.785 55.495 56.287 -0.011 0.000 0.792 2 K CB 2.755 35.248 32.500 -0.011 0.000 1.185 2 K HN 0.646 nan 8.250 nan 0.000 0.425 3 I N 3.388 123.934 120.570 -0.039 0.000 2.598 3 I HA -0.082 4.086 4.170 -0.003 0.000 0.284 3 I C 1.524 177.616 176.117 -0.042 0.000 1.140 3 I CA 0.469 61.738 61.300 -0.051 0.000 1.420 3 I CB 0.592 38.552 38.000 -0.067 0.000 1.387 3 I HN 0.702 nan 8.210 nan 0.000 0.553 4 K N 6.519 126.896 120.400 -0.038 0.000 2.128 4 K HA 0.064 4.382 4.320 -0.003 0.000 0.202 4 K C 0.258 176.836 176.600 -0.037 0.000 1.050 4 K CA 0.693 56.962 56.287 -0.029 0.000 0.966 4 K CB 0.442 32.932 32.500 -0.017 0.000 0.759 4 K HN 0.766 nan 8.250 nan 0.000 0.454 5 Q N -0.632 119.141 119.800 -0.045 0.000 2.575 5 Q HA 0.385 4.723 4.340 -0.003 0.000 0.290 5 Q C -1.598 174.345 176.000 -0.096 0.000 0.963 5 Q CA -1.098 54.658 55.803 -0.079 0.000 0.783 5 Q CB 2.104 30.806 28.738 -0.059 0.000 1.467 5 Q HN -0.086 nan 8.270 nan 0.000 0.402 6 V N 1.176 120.982 119.914 -0.179 0.000 2.577 6 V HA 0.466 4.585 4.120 -0.003 0.000 0.303 6 V C -1.376 174.561 176.094 -0.261 0.000 1.042 6 V CA -0.563 61.651 62.300 -0.143 0.000 0.872 6 V CB 1.594 33.359 31.823 -0.096 0.000 0.998 6 V HN 0.790 nan 8.190 nan 0.000 0.423 7 H N 1.791 120.841 119.070 -0.033 0.000 2.622 7 H HA 0.845 5.399 4.556 -0.003 0.000 0.363 7 H C -0.844 174.471 175.328 -0.020 0.000 1.151 7 H CA -0.563 55.472 56.048 -0.021 0.000 1.184 7 H CB 2.311 32.067 29.762 -0.011 0.000 1.643 7 H HN 0.511 nan 8.280 nan 0.000 0.531 8 V N 3.008 122.988 119.914 0.110 0.000 2.888 8 V HA 0.612 4.730 4.120 -0.003 0.000 0.309 8 V C -1.462 174.655 176.094 0.038 0.000 1.114 8 V CA -0.674 61.654 62.300 0.047 0.000 0.940 8 V CB 1.776 33.600 31.823 0.003 0.000 1.021 8 V HN 0.950 nan 8.190 nan 0.000 0.426 9 R N 5.033 125.539 120.500 0.010 0.000 2.725 9 R HA 0.898 5.237 4.340 -0.003 0.000 0.277 9 R C -0.693 175.594 176.300 -0.021 0.000 0.987 9 R CA -0.485 55.613 56.100 -0.003 0.000 0.901 9 R CB 2.096 32.389 30.300 -0.012 0.000 1.207 9 R HN 0.922 nan 8.270 nan 0.000 0.463 10 A N 1.447 124.255 122.820 -0.019 0.000 2.401 10 A HA 0.406 4.724 4.320 -0.003 0.000 0.259 10 A C -0.309 177.258 177.584 -0.027 0.000 1.103 10 A CA -0.319 51.703 52.037 -0.026 0.000 0.789 10 A CB 0.908 19.895 19.000 -0.022 0.000 1.035 10 A HN 0.666 nan 8.150 nan 0.000 0.491 11 S N 1.657 117.337 115.700 -0.034 0.000 2.561 11 S HA 0.579 5.047 4.470 -0.003 0.000 0.303 11 S C -0.875 173.706 174.600 -0.030 0.000 1.110 11 S CA -0.702 57.478 58.200 -0.034 0.000 1.034 11 S CB 0.493 63.665 63.200 -0.046 0.000 1.010 11 S HN 0.598 nan 8.310 nan 0.000 0.482 12 K N 4.683 125.070 120.400 -0.022 0.000 2.604 12 K HA 0.507 4.825 4.320 -0.003 0.000 0.247 12 K C -1.274 175.317 176.600 -0.015 0.000 0.956 12 K CA -0.321 55.955 56.287 -0.020 0.000 0.896 12 K CB 1.423 33.914 32.500 -0.015 0.000 1.131 12 K HN 0.583 nan 8.250 nan 0.000 0.440 13 I N 2.820 123.380 120.570 -0.017 0.000 2.418 13 I HA 0.257 4.425 4.170 -0.003 0.000 0.287 13 I C -0.193 175.919 176.117 -0.008 0.000 1.008 13 I CA -1.145 60.148 61.300 -0.012 0.000 1.104 13 I CB 1.676 39.666 38.000 -0.017 0.000 1.264 13 I HN 0.230 nan 8.210 nan 0.000 0.438 14 K N 5.376 125.775 120.400 -0.001 0.000 2.382 14 K HA 0.383 4.701 4.320 -0.003 0.000 0.275 14 K C -0.653 175.951 176.600 0.007 0.000 1.009 14 K CA 0.088 56.378 56.287 0.005 0.000 0.970 14 K CB 0.491 32.997 32.500 0.009 0.000 0.934 14 K HN 0.439 nan 8.250 nan 0.000 0.479 15 L N 3.960 125.191 121.223 0.013 0.000 2.375 15 L HA 0.235 4.573 4.340 -0.003 0.000 0.271 15 L C 1.332 178.216 176.870 0.024 0.000 1.107 15 L CA -0.362 54.487 54.840 0.014 0.000 0.806 15 L CB 1.018 43.092 42.059 0.025 0.000 1.146 15 L HN 0.649 nan 8.230 nan 0.000 0.447 16 K N 0.669 121.083 120.400 0.023 0.000 2.148 16 K HA -0.031 4.288 4.320 -0.003 0.000 0.204 16 K C -0.104 176.517 176.600 0.035 0.000 1.050 16 K CA 0.963 57.267 56.287 0.027 0.000 0.942 16 K CB 0.131 32.648 32.500 0.028 0.000 0.724 16 K HN 0.489 nan 8.250 nan 0.000 0.446 17 E N 0.279 120.507 120.200 0.047 0.000 2.383 17 E HA 0.107 4.455 4.350 -0.003 0.000 0.275 17 E C -0.798 175.858 176.600 0.093 0.000 0.918 17 E CA -0.550 55.888 56.400 0.063 0.000 0.764 17 E CB 1.786 31.528 29.700 0.069 0.000 1.252 17 E HN 0.077 nan 8.360 nan 0.000 0.449 18 T N -1.132 113.479 114.554 0.094 0.000 2.919 18 T HA 0.406 4.755 4.350 -0.003 0.000 0.302 18 T C -0.123 174.695 174.700 0.198 0.000 1.031 18 T CA -0.396 61.775 62.100 0.119 0.000 1.127 18 T CB 0.241 69.155 68.868 0.076 0.000 0.952 18 T HN 0.317 nan 8.240 nan 0.000 0.540 19 F N 1.961 121.930 119.950 0.031 0.000 2.449 19 F HA 0.531 5.056 4.527 -0.003 0.000 0.342 19 F C -0.387 175.437 175.800 0.039 0.000 1.127 19 F CA -0.807 57.212 58.000 0.031 0.000 0.975 19 F CB 1.675 40.697 39.000 0.037 0.000 1.146 19 F HN 0.719 nan 8.300 nan 0.000 0.444 20 T N 8.005 122.270 114.554 -0.481 0.000 2.792 20 T HA 0.635 4.983 4.350 -0.003 0.000 0.280 20 T C -0.229 174.107 174.700 -0.607 0.000 0.990 20 T CA -0.411 61.434 62.100 -0.426 0.000 0.960 20 T CB 0.906 69.645 68.868 -0.214 0.000 0.939 20 T HN 0.579 nan 8.240 nan 0.000 0.439 21 I N -0.228 120.039 120.570 -0.505 0.000 3.170 21 I HA 0.834 5.003 4.170 -0.003 0.000 0.312 21 I C 1.384 177.298 176.117 -0.339 0.000 1.085 21 I CA -1.435 59.611 61.300 -0.423 0.000 0.999 21 I CB 1.184 38.966 38.000 -0.363 0.000 1.233 21 I HN 0.552 nan 8.210 nan 0.000 0.467 22 A N 1.794 124.441 122.820 -0.289 0.000 2.024 22 A HA -0.041 4.277 4.320 -0.003 0.000 0.220 22 A C 1.929 179.331 177.584 -0.304 0.000 1.164 22 A CA 1.593 53.479 52.037 -0.253 0.000 0.643 22 A CB -0.976 17.886 19.000 -0.230 0.000 0.806 22 A HN 0.751 nan 8.150 nan 0.000 0.451 23 L N -1.991 118.962 121.223 -0.450 0.000 2.492 23 L HA 0.285 4.623 4.340 -0.003 0.000 0.223 23 L C 1.288 177.645 176.870 -0.856 0.000 1.132 23 L CA 0.405 54.859 54.840 -0.643 0.000 0.850 23 L CB -0.494 41.069 42.059 -0.827 0.000 0.966 23 L HN 0.611 nan 8.230 nan 0.000 0.454 24 G N -0.557 107.819 108.800 -0.707 0.000 2.352 24 G HA2 0.192 4.150 3.960 -0.003 0.000 0.283 24 G HA3 0.192 4.150 3.960 -0.003 0.000 0.283 24 G C -1.046 173.747 174.900 -0.177 0.000 1.308 24 G CA -0.148 44.715 45.100 -0.394 0.000 0.892 24 G HN -0.032 nan 8.290 nan 0.000 0.504 25 T N -2.228 112.371 114.554 0.075 0.000 2.900 25 T HA 0.727 5.075 4.350 -0.003 0.000 0.295 25 T C -1.094 173.740 174.700 0.224 0.000 1.044 25 T CA -0.599 61.565 62.100 0.105 0.000 0.995 25 T CB 2.131 71.022 68.868 0.038 0.000 1.072 25 T HN 1.706 nan 8.240 nan 0.000 0.473 26 I N 0.506 121.209 120.570 0.221 0.000 2.730 26 I HA 0.541 4.709 4.170 -0.003 0.000 0.298 26 I C 0.007 176.211 176.117 0.144 0.000 1.089 26 I CA -0.867 60.542 61.300 0.181 0.000 1.041 26 I CB 2.209 40.320 38.000 0.186 0.000 1.235 26 I HN 0.942 nan 8.210 nan 0.000 0.423 27 E N 2.973 123.226 120.200 0.089 0.000 2.641 27 E HA 0.263 4.612 4.350 -0.003 0.000 0.224 27 E C -0.509 176.116 176.600 0.042 0.000 0.951 27 E CA -0.013 56.428 56.400 0.068 0.000 1.102 27 E CB 0.835 30.567 29.700 0.053 0.000 1.091 27 E HN 0.447 nan 8.360 nan 0.000 0.507 28 S N 0.348 116.066 115.700 0.029 0.000 2.533 28 S HA 0.597 5.065 4.470 -0.003 0.000 0.271 28 S C -1.588 173.005 174.600 -0.012 0.000 1.143 28 S CA -0.574 57.630 58.200 0.006 0.000 0.891 28 S CB 1.540 64.742 63.200 0.002 0.000 1.105 28 S HN 0.127 nan 8.310 nan 0.000 0.468 29 A N 3.606 126.413 122.820 -0.023 0.000 2.391 29 A HA 0.550 4.868 4.320 -0.003 0.000 0.316 29 A C -0.887 176.672 177.584 -0.042 0.000 1.381 29 A CA -0.408 51.605 52.037 -0.040 0.000 0.998 29 A CB -0.064 18.907 19.000 -0.048 0.000 1.147 29 A HN 0.704 nan 8.150 nan 0.000 0.545 30 D N 2.280 122.651 120.400 -0.049 0.000 2.349 30 D HA 0.501 5.139 4.640 -0.003 0.000 0.232 30 D C -0.044 176.222 176.300 -0.057 0.000 1.071 30 D CA 0.229 54.201 54.000 -0.047 0.000 0.832 30 D CB 1.657 42.430 40.800 -0.045 0.000 1.086 30 D HN 0.545 nan 8.370 nan 0.000 0.504 31 S N -0.012 115.657 115.700 -0.052 0.000 2.618 31 S HA 0.835 5.303 4.470 -0.003 0.000 0.277 31 S C -0.836 173.735 174.600 -0.049 0.000 1.138 31 S CA -1.050 57.117 58.200 -0.055 0.000 0.844 31 S CB 1.977 65.144 63.200 -0.056 0.000 1.127 31 S HN 0.368 nan 8.310 nan 0.000 0.474 32 A N 1.222 124.013 122.820 -0.048 0.000 2.290 32 A HA 0.760 5.078 4.320 -0.003 0.000 0.310 32 A C -0.453 177.112 177.584 -0.031 0.000 1.202 32 A CA -0.811 51.201 52.037 -0.041 0.000 0.837 32 A CB -0.077 18.895 19.000 -0.046 0.000 1.139 32 A HN 0.806 nan 8.150 nan 0.000 0.509 33 I N 3.121 123.675 120.570 -0.027 0.000 2.362 33 I HA 0.342 4.510 4.170 -0.003 0.000 0.289 33 I C -0.653 175.473 176.117 0.014 0.000 0.994 33 I CA -0.689 60.602 61.300 -0.015 0.000 1.158 33 I CB 1.812 39.779 38.000 -0.054 0.000 1.315 33 I HN 0.298 nan 8.210 nan 0.000 0.451 34 V N 6.206 126.145 119.914 0.040 0.000 2.547 34 V HA 0.372 4.490 4.120 -0.003 0.000 0.299 34 V C -0.151 175.972 176.094 0.048 0.000 1.040 34 V CA -0.588 61.736 62.300 0.040 0.000 0.913 34 V CB 1.990 33.824 31.823 0.018 0.000 0.992 34 V HN 0.667 nan 8.190 nan 0.000 0.449 35 E N 4.294 124.501 120.200 0.012 0.000 2.216 35 E HA 0.521 4.869 4.350 -0.003 0.000 0.260 35 E C -1.311 175.233 176.600 -0.093 0.000 0.880 35 E CA -0.377 55.960 56.400 -0.105 0.000 0.765 35 E CB 2.279 31.956 29.700 -0.040 0.000 1.174 35 E HN 0.517 nan 8.360 nan 0.000 0.417 36 I N 2.677 123.148 120.570 -0.165 0.000 2.362 36 I HA 0.250 4.419 4.170 -0.003 0.000 0.289 36 I C -0.069 175.967 176.117 -0.135 0.000 0.994 36 I CA -0.462 60.767 61.300 -0.118 0.000 1.158 36 I CB 1.575 39.506 38.000 -0.115 0.000 1.315 36 I HN 0.454 nan 8.210 nan 0.000 0.451 37 E N 5.155 125.306 120.200 -0.082 0.000 2.199 37 E HA 0.427 4.776 4.350 -0.003 0.000 0.269 37 E C -0.635 175.933 176.600 -0.053 0.000 0.899 37 E CA -0.606 55.752 56.400 -0.069 0.000 0.772 37 E CB 1.702 31.384 29.700 -0.031 0.000 1.155 37 E HN 0.665 nan 8.360 nan 0.000 0.408 38 T N 0.782 115.306 114.554 -0.051 0.000 2.874 38 T HA 0.213 4.561 4.350 -0.003 0.000 0.281 38 T C 0.907 175.594 174.700 -0.022 0.000 0.994 38 T CA -0.546 61.532 62.100 -0.037 0.000 1.015 38 T CB 1.266 70.115 68.868 -0.032 0.000 1.028 38 T HN 0.573 nan 8.240 nan 0.000 0.523 39 E N 0.364 120.554 120.200 -0.016 0.000 2.265 39 E HA -0.141 4.208 4.350 -0.003 0.000 0.196 39 E C 1.403 177.999 176.600 -0.006 0.000 0.996 39 E CA 1.143 57.537 56.400 -0.010 0.000 0.832 39 E CB -0.044 29.651 29.700 -0.008 0.000 0.756 39 E HN 0.749 nan 8.360 nan 0.000 0.491 40 E N -0.738 119.459 120.200 -0.006 0.000 2.489 40 E HA 0.090 4.438 4.350 -0.003 0.000 0.193 40 E C 1.158 177.756 176.600 -0.004 0.000 1.057 40 E CA 0.546 56.945 56.400 -0.002 0.000 0.866 40 E CB 0.541 30.242 29.700 0.003 0.000 0.916 40 E HN 0.314 nan 8.360 nan 0.000 0.500 41 G N 0.260 109.055 108.800 -0.009 0.000 2.195 41 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.224 41 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.224 41 G C 0.108 174.997 174.900 -0.018 0.000 0.990 41 G CA -0.216 44.878 45.100 -0.010 0.000 0.639 41 G HN 0.200 nan 8.290 nan 0.000 0.514 42 L N 1.087 122.295 121.223 -0.024 0.000 2.426 42 L HA 0.533 4.871 4.340 -0.003 0.000 0.271 42 L C 0.419 177.245 176.870 -0.074 0.000 1.169 42 L CA -0.480 54.338 54.840 -0.037 0.000 0.836 42 L CB 1.374 43.414 42.059 -0.033 0.000 1.112 42 L HN -0.028 nan 8.230 nan 0.000 0.465 43 V N 1.878 121.730 119.914 -0.104 0.000 2.487 43 V HA 0.593 4.711 4.120 -0.003 0.000 0.298 43 V C 0.419 176.324 176.094 -0.315 0.000 1.028 43 V CA -0.548 61.622 62.300 -0.216 0.000 0.860 43 V CB 1.613 33.288 31.823 -0.247 0.000 0.991 43 V HN 0.882 nan 8.190 nan 0.000 0.427 44 G N 2.883 111.475 108.800 -0.347 0.000 2.416 44 G HA2 0.651 4.609 3.960 -0.003 0.000 0.329 44 G HA3 0.651 4.609 3.960 -0.003 0.000 0.329 44 G C -1.691 172.959 174.900 -0.417 0.000 1.173 44 G CA -0.384 44.542 45.100 -0.290 0.000 0.929 44 G HN 0.464 nan 8.290 nan 0.000 0.475 45 Y N 0.119 120.408 120.300 -0.019 0.000 2.377 45 Y HA 0.654 5.202 4.550 -0.002 0.000 0.339 45 Y C 0.814 176.702 175.900 -0.019 0.000 1.011 45 Y CA -0.278 57.811 58.100 -0.019 0.000 1.093 45 Y CB 2.577 41.027 38.460 -0.017 0.000 1.201 45 Y HN 0.765 nan 8.280 nan 0.000 0.455 46 G N 1.394 110.275 108.800 0.135 0.000 2.680 46 G HA2 0.646 4.604 3.960 -0.003 0.000 0.290 46 G HA3 0.646 4.604 3.960 -0.003 0.000 0.290 46 G C -1.888 173.043 174.900 0.052 0.000 1.355 46 G CA -0.791 44.353 45.100 0.073 0.000 0.903 46 G HN 0.517 nan 8.290 nan 0.000 0.474 47 E N -1.034 119.180 120.200 0.025 0.000 2.366 47 E HA 0.588 4.936 4.350 -0.003 0.000 0.278 47 E C -0.935 175.657 176.600 -0.013 0.000 0.923 47 E CA -1.065 55.335 56.400 -0.000 0.000 0.761 47 E CB 2.095 31.787 29.700 -0.013 0.000 1.231 47 E HN 0.807 nan 8.360 nan 0.000 0.443 48 G N 1.427 110.210 108.800 -0.029 0.000 2.938 48 G HA2 0.523 4.481 3.960 -0.003 0.000 0.308 48 G HA3 0.523 4.481 3.960 -0.003 0.000 0.308 48 G C -0.474 174.389 174.900 -0.061 0.000 1.422 48 G CA -0.462 44.611 45.100 -0.044 0.000 1.071 48 G HN 0.422 nan 8.290 nan 0.000 0.530 49 G N 3.905 112.664 108.800 -0.068 0.000 2.741 49 G HA2 0.603 4.561 3.960 -0.003 0.000 0.336 49 G HA3 0.603 4.561 3.960 -0.003 0.000 0.336 49 G C -2.258 172.584 174.900 -0.097 0.000 1.022 49 G CA -1.267 43.786 45.100 -0.079 0.000 1.193 49 G HN 0.421 nan 8.290 nan 0.000 0.455 50 P HA 0.241 nan 4.420 nan 0.000 0.280 50 P C 0.223 177.434 177.300 -0.149 0.000 1.244 50 P CA -0.055 62.973 63.100 -0.119 0.000 0.784 50 P CB 2.068 33.705 31.700 -0.105 0.000 0.913 51 G N 3.383 112.082 108.800 -0.167 0.000 2.716 51 G HA2 0.215 4.173 3.960 -0.003 0.000 0.333 51 G HA3 0.215 4.173 3.960 -0.003 0.000 0.333 51 G C 0.861 175.608 174.900 -0.254 0.000 1.168 51 G CA -0.589 44.347 45.100 -0.273 0.000 1.064 51 G HN 0.582 nan 8.290 nan 0.000 0.479 52 I N 2.522 122.921 120.570 -0.286 0.000 2.194 52 I HA -0.195 3.973 4.170 -0.003 0.000 0.246 52 I C 2.064 178.167 176.117 -0.022 0.000 1.093 52 I CA 1.440 62.659 61.300 -0.135 0.000 1.355 52 I CB 0.120 38.056 38.000 -0.106 0.000 1.046 52 I HN 0.650 nan 8.210 nan 0.000 0.413 53 F N -1.286 118.688 119.950 0.040 0.000 2.731 53 F HA 0.204 4.729 4.527 -0.004 0.000 0.304 53 F C 1.422 177.260 175.800 0.063 0.000 1.133 53 F CA -0.332 57.694 58.000 0.044 0.000 1.380 53 F CB -0.276 38.740 39.000 0.026 0.000 1.079 53 F HN -0.089 nan 8.300 nan 0.000 0.550 54 I N 0.786 121.521 120.570 0.274 0.000 3.366 54 I HA -0.017 4.151 4.170 -0.003 0.000 0.267 54 I C 2.247 178.512 176.117 0.247 0.000 1.149 54 I CA 1.518 62.973 61.300 0.258 0.000 1.436 54 I CB -0.689 37.395 38.000 0.141 0.000 1.379 54 I HN 0.284 nan 8.210 nan 0.000 0.460 55 T N -2.718 111.921 114.554 0.142 0.000 2.975 55 T HA 0.352 4.700 4.350 -0.003 0.000 0.257 55 T C 1.497 176.370 174.700 0.288 0.000 1.003 55 T CA 0.716 62.960 62.100 0.239 0.000 0.932 55 T CB 0.883 69.790 68.868 0.066 0.000 1.087 55 T HN 0.455 nan 8.240 nan 0.000 0.512 56 G N 1.364 110.262 108.800 0.164 0.000 2.176 56 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.253 56 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.253 56 G C -0.185 174.774 174.900 0.098 0.000 0.979 56 G CA 0.101 45.285 45.100 0.139 0.000 0.641 56 G HN 0.668 nan 8.290 nan 0.000 0.530 57 E N 1.112 121.351 120.200 0.064 0.000 2.373 57 E HA 0.513 4.861 4.350 -0.003 0.000 0.263 57 E C 0.780 177.359 176.600 -0.035 0.000 1.073 57 E CA 0.541 56.942 56.400 0.002 0.000 0.894 57 E CB 0.766 30.428 29.700 -0.063 0.000 1.008 57 E HN 0.453 nan 8.360 nan 0.000 0.420 58 T N -0.837 113.694 114.554 -0.039 0.000 2.930 58 T HA 0.238 4.586 4.350 -0.003 0.000 0.290 58 T C 0.584 175.249 174.700 -0.058 0.000 1.052 58 T CA -0.914 61.157 62.100 -0.047 0.000 1.017 58 T CB 1.115 69.965 68.868 -0.030 0.000 1.137 58 T HN 0.316 nan 8.240 nan 0.000 0.511 59 L N 1.670 122.859 121.223 -0.057 0.000 2.017 59 L HA 0.146 4.484 4.340 -0.003 0.000 0.208 59 L C 2.755 179.592 176.870 -0.055 0.000 1.073 59 L CA 2.565 57.371 54.840 -0.057 0.000 0.745 59 L CB -1.433 40.597 42.059 -0.049 0.000 0.894 59 L HN 0.947 nan 8.230 nan 0.000 0.432 60 A N -0.556 122.236 122.820 -0.046 0.000 1.883 60 A HA -0.102 4.217 4.320 -0.003 0.000 0.217 60 A C 2.343 179.893 177.584 -0.057 0.000 1.186 60 A CA 1.708 53.718 52.037 -0.044 0.000 0.624 60 A CB -1.624 17.357 19.000 -0.033 0.000 0.822 60 A HN 0.534 nan 8.150 nan 0.000 0.444 61 G N -1.462 107.304 108.800 -0.056 0.000 2.408 61 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.217 61 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.217 61 G C 1.553 176.388 174.900 -0.107 0.000 1.150 61 G CA 1.590 46.648 45.100 -0.069 0.000 0.776 61 G HN 0.432 nan 8.290 nan 0.000 0.542 62 T N 1.322 115.814 114.554 -0.104 0.000 2.746 62 T HA -0.020 4.328 4.350 -0.003 0.000 0.267 62 T C 2.424 177.041 174.700 -0.138 0.000 1.039 62 T CA 0.814 62.837 62.100 -0.128 0.000 1.142 62 T CB -0.167 68.640 68.868 -0.102 0.000 0.866 62 T HN 0.144 nan 8.240 nan 0.000 0.444 63 L N 0.623 121.783 121.223 -0.105 0.000 2.056 63 L HA -0.072 4.266 4.340 -0.003 0.000 0.207 63 L C 2.784 179.583 176.870 -0.118 0.000 1.078 63 L CA 1.461 56.245 54.840 -0.094 0.000 0.749 63 L CB -0.455 41.566 42.059 -0.064 0.000 0.901 63 L HN 0.329 nan 8.230 nan 0.000 0.433 64 E N -0.406 119.722 120.200 -0.120 0.000 2.106 64 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 64 E C 1.914 178.390 176.600 -0.207 0.000 0.984 64 E CA 1.663 57.986 56.400 -0.129 0.000 0.806 64 E CB 0.132 29.772 29.700 -0.100 0.000 0.750 64 E HN 0.383 nan 8.360 nan 0.000 0.458 65 T N 1.003 115.383 114.554 -0.290 0.000 2.812 65 T HA -0.054 4.294 4.350 -0.003 0.000 0.264 65 T C 1.872 176.129 174.700 -0.739 0.000 1.042 65 T CA 1.003 62.776 62.100 -0.545 0.000 1.140 65 T CB -0.124 68.396 68.868 -0.580 0.000 0.870 65 T HN 0.172 nan 8.240 nan 0.000 0.445 66 I N 1.129 121.436 120.570 -0.438 0.000 2.208 66 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 66 I C 2.620 178.648 176.117 -0.148 0.000 1.097 66 I CA 1.450 62.601 61.300 -0.248 0.000 1.363 66 I CB -0.345 37.590 38.000 -0.108 0.000 1.051 66 I HN 0.352 nan 8.210 nan 0.000 0.413 67 E N 0.632 120.745 120.200 -0.145 0.000 2.077 67 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 67 E C 2.323 178.877 176.600 -0.077 0.000 0.989 67 E CA 1.174 57.517 56.400 -0.094 0.000 0.800 67 E CB -0.149 29.499 29.700 -0.086 0.000 0.746 67 E HN 0.484 nan 8.360 nan 0.000 0.452 68 L N 0.127 121.275 121.223 -0.125 0.000 2.046 68 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 68 L C 2.400 179.322 176.870 0.088 0.000 1.077 68 L CA 0.840 55.645 54.840 -0.058 0.000 0.747 68 L CB -0.396 41.595 42.059 -0.114 0.000 0.896 68 L HN 0.101 nan 8.230 nan 0.000 0.432 69 F N 0.533 120.446 119.950 -0.062 0.000 2.102 69 F HA -0.110 4.415 4.527 -0.003 0.000 0.298 69 F C 2.570 178.322 175.800 -0.081 0.000 1.105 69 F CA 1.009 58.965 58.000 -0.074 0.000 1.239 69 F CB -1.764 37.184 39.000 -0.086 0.000 0.991 69 F HN 0.035 nan 8.300 nan 0.000 0.474 70 G N -0.536 108.335 108.800 0.118 0.000 2.513 70 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.219 70 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.219 70 G C 1.572 176.464 174.900 -0.014 0.000 1.160 70 G CA 0.935 46.043 45.100 0.013 0.000 0.767 70 G HN 0.383 nan 8.290 nan 0.000 0.571 71 Q N 0.113 119.907 119.800 -0.010 0.000 2.124 71 Q HA 0.034 4.372 4.340 -0.003 0.000 0.202 71 Q C 2.923 178.917 176.000 -0.010 0.000 0.977 71 Q CA 1.269 57.060 55.803 -0.020 0.000 0.850 71 Q CB -0.245 28.483 28.738 -0.017 0.000 0.901 71 Q HN 0.505 nan 8.270 nan 0.000 0.429 72 A N 1.113 123.941 122.820 0.013 0.000 2.066 72 A HA -0.054 4.264 4.320 -0.003 0.000 0.218 72 A C 1.889 179.456 177.584 -0.028 0.000 1.157 72 A CA 0.736 52.774 52.037 0.002 0.000 0.670 72 A CB -0.504 18.512 19.000 0.027 0.000 0.804 72 A HN 0.535 nan 8.150 nan 0.000 0.453 73 I N -3.399 117.149 120.570 -0.038 0.000 3.928 73 I HA 0.360 4.528 4.170 -0.003 0.000 0.335 73 I C -0.113 175.970 176.117 -0.058 0.000 1.325 73 I CA -0.418 60.843 61.300 -0.064 0.000 1.107 73 I CB -0.065 37.880 38.000 -0.092 0.000 1.014 73 I HN -0.035 nan 8.210 nan 0.000 0.400 74 I N 3.498 124.040 120.570 -0.047 0.000 2.598 74 I HA 0.180 4.348 4.170 -0.003 0.000 0.284 74 I C 1.481 177.575 176.117 -0.039 0.000 1.140 74 I CA 1.264 62.537 61.300 -0.045 0.000 1.420 74 I CB 0.499 38.474 38.000 -0.042 0.000 1.387 74 I HN 0.559 nan 8.210 nan 0.000 0.553 75 G N 5.251 114.028 108.800 -0.037 0.000 2.217 75 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.246 75 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.246 75 G C 0.169 175.050 174.900 -0.030 0.000 0.990 75 G CA -0.477 44.606 45.100 -0.029 0.000 0.627 75 G HN 0.455 nan 8.290 nan 0.000 0.522 76 L N 0.619 121.817 121.223 -0.041 0.000 2.439 76 L HA 0.440 4.778 4.340 -0.003 0.000 0.261 76 L C 0.587 177.434 176.870 -0.039 0.000 1.153 76 L CA -0.989 53.825 54.840 -0.043 0.000 0.808 76 L CB 0.702 42.723 42.059 -0.063 0.000 1.126 76 L HN 0.154 nan 8.230 nan 0.000 0.460 77 N N 1.768 120.454 118.700 -0.023 0.000 2.422 77 N HA 0.173 4.911 4.740 -0.003 0.000 0.264 77 N C -1.989 173.502 175.510 -0.031 0.000 1.063 77 N CA -1.834 51.220 53.050 0.006 0.000 0.959 77 N CB 1.795 40.316 38.487 0.055 0.000 1.087 77 N HN 0.223 nan 8.380 nan 0.000 0.483 78 P HA -0.075 nan 4.420 nan 0.000 0.218 78 P C 0.794 177.917 177.300 -0.294 0.000 1.146 78 P CA 1.142 64.108 63.100 -0.225 0.000 0.813 78 P CB 0.035 31.555 31.700 -0.299 0.000 0.778 79 F N -1.261 118.610 119.950 -0.132 0.000 2.407 79 F HA -0.039 4.486 4.527 -0.003 0.000 0.299 79 F C 1.439 177.169 175.800 -0.117 0.000 1.097 79 F CA 0.798 58.720 58.000 -0.130 0.000 1.422 79 F CB -0.773 38.176 39.000 -0.085 0.000 1.067 79 F HN -0.111 nan 8.300 nan 0.000 0.539 80 N N 1.356 120.084 118.700 0.048 0.000 3.254 80 N HA -0.041 4.697 4.740 -0.003 0.000 0.308 80 N C 1.368 176.835 175.510 -0.072 0.000 1.281 80 N CA 0.113 53.163 53.050 0.001 0.000 1.212 80 N CB -0.477 38.005 38.487 -0.009 0.000 1.478 80 N HN 0.173 nan 8.380 nan 0.000 0.548 81 I N 0.602 121.113 120.570 -0.099 0.000 2.454 81 I HA -0.160 4.008 4.170 -0.003 0.000 0.254 81 I C 1.808 177.820 176.117 -0.175 0.000 1.156 81 I CA 1.305 62.510 61.300 -0.158 0.000 1.433 81 I CB 0.138 38.038 38.000 -0.166 0.000 1.082 81 I HN 0.276 nan 8.210 nan 0.000 0.432 82 E N 0.500 120.638 120.200 -0.104 0.000 2.051 82 E HA -0.286 4.062 4.350 -0.003 0.000 0.192 82 E C 2.146 178.702 176.600 -0.074 0.000 0.991 82 E CA 1.314 57.665 56.400 -0.081 0.000 0.799 82 E CB -0.299 29.416 29.700 0.025 0.000 0.748 82 E HN 0.541 nan 8.360 nan 0.000 0.449 83 K N 0.743 121.104 120.400 -0.066 0.000 2.155 83 K HA -0.038 4.280 4.320 -0.003 0.000 0.203 83 K C 2.252 178.782 176.600 -0.116 0.000 1.052 83 K CA 0.478 56.724 56.287 -0.069 0.000 0.948 83 K CB -0.027 32.441 32.500 -0.055 0.000 0.728 83 K HN 0.012 nan 8.250 nan 0.000 0.448 84 I N 0.639 121.111 120.570 -0.164 0.000 2.226 84 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 84 I C 2.252 178.157 176.117 -0.353 0.000 1.100 84 I CA 1.131 62.276 61.300 -0.258 0.000 1.374 84 I CB -0.312 37.510 38.000 -0.297 0.000 1.057 84 I HN 0.324 nan 8.210 nan 0.000 0.413 85 H N 0.031 118.941 119.070 -0.267 0.000 2.428 85 H HA -0.129 4.425 4.556 -0.003 0.000 0.296 85 H C 2.068 177.284 175.328 -0.187 0.000 1.062 85 H CA 1.294 57.191 56.048 -0.253 0.000 1.350 85 H CB 0.095 29.682 29.762 -0.291 0.000 1.403 85 H HN 0.459 nan 8.280 nan 0.000 0.533 86 E N 0.861 121.032 120.200 -0.049 0.000 2.051 86 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 86 E C 2.229 178.784 176.600 -0.076 0.000 0.991 86 E CA 1.074 57.451 56.400 -0.038 0.000 0.799 86 E CB 0.209 29.892 29.700 -0.029 0.000 0.748 86 E HN 0.088 nan 8.360 nan 0.000 0.449 87 V N 1.210 121.049 119.914 -0.125 0.000 2.343 87 V HA -0.289 3.829 4.120 -0.003 0.000 0.247 87 V C 2.492 178.466 176.094 -0.200 0.000 1.051 87 V CA 2.006 64.225 62.300 -0.135 0.000 1.036 87 V CB -0.439 31.295 31.823 -0.148 0.000 0.654 87 V HN 0.384 nan 8.190 nan 0.000 0.451 88 M N -0.457 118.904 119.600 -0.398 0.000 2.132 88 M HA -0.147 4.331 4.480 -0.003 0.000 0.263 88 M C 1.939 178.085 176.300 -0.256 0.000 1.065 88 M CA 1.630 56.497 55.300 -0.722 0.000 1.122 88 M CB -0.629 31.223 32.600 -1.247 0.000 1.365 88 M HN 0.302 nan 8.290 nan 0.000 0.411 89 D N 0.491 120.816 120.400 -0.125 0.000 2.178 89 D HA -0.141 4.497 4.640 -0.003 0.000 0.201 89 D C 1.827 178.150 176.300 0.039 0.000 0.980 89 D CA 1.136 55.141 54.000 0.008 0.000 0.842 89 D CB -0.241 40.579 40.800 0.034 0.000 0.948 89 D HN 0.347 nan 8.370 nan 0.000 0.472 90 K N 0.334 120.742 120.400 0.013 0.000 2.155 90 K HA -0.004 4.314 4.320 -0.003 0.000 0.203 90 K C 2.064 178.704 176.600 0.067 0.000 1.052 90 K CA 0.440 56.748 56.287 0.034 0.000 0.948 90 K CB 0.100 32.608 32.500 0.014 0.000 0.728 90 K HN 0.078 nan 8.250 nan 0.000 0.448 91 I N -0.140 120.490 120.570 0.100 0.000 2.277 91 I HA -0.111 4.057 4.170 -0.003 0.000 0.243 91 I C 1.059 177.289 176.117 0.189 0.000 1.094 91 I CA 0.445 61.849 61.300 0.172 0.000 1.393 91 I CB 0.197 38.390 38.000 0.322 0.000 1.078 91 I HN 0.015 nan 8.210 nan 0.000 0.417 92 S N -0.349 115.501 115.700 0.250 0.000 2.532 92 S HA 0.595 5.063 4.470 -0.003 0.000 0.299 92 S C 0.517 175.228 174.600 0.185 0.000 1.105 92 S CA -0.393 57.933 58.200 0.209 0.000 1.018 92 S CB 1.833 65.186 63.200 0.254 0.000 1.021 92 S HN 0.212 nan 8.310 nan 0.000 0.483 93 A N 3.738 126.661 122.820 0.171 0.000 2.066 93 A HA 0.350 4.668 4.320 -0.003 0.000 0.218 93 A C 0.256 178.023 177.584 0.305 0.000 1.157 93 A CA 0.666 52.816 52.037 0.189 0.000 0.670 93 A CB -0.225 18.866 19.000 0.152 0.000 0.804 93 A HN 0.986 nan 8.150 nan 0.000 0.453 94 F N -2.098 117.913 119.950 0.102 0.000 2.749 94 F HA 0.503 5.028 4.527 -0.003 0.000 0.339 94 F C -0.623 175.236 175.800 0.099 0.000 1.211 94 F CA -0.299 57.765 58.000 0.106 0.000 1.099 94 F CB 1.061 40.119 39.000 0.097 0.000 1.359 94 F HN 0.189 nan 8.300 nan 0.000 0.549 95 A N 7.215 129.711 122.820 -0.540 0.000 2.942 95 A HA 0.337 4.655 4.320 -0.003 0.000 0.229 95 A C -2.489 174.908 177.584 -0.312 0.000 1.326 95 A CA -0.406 51.377 52.037 -0.423 0.000 1.355 95 A CB -0.428 18.495 19.000 -0.128 0.000 1.231 95 A HN 0.396 nan 8.150 nan 0.000 0.851 96 P HA -0.255 nan 4.420 nan 0.000 0.216 96 P C 1.622 178.840 177.300 -0.137 0.000 1.150 96 P CA 2.183 65.140 63.100 -0.238 0.000 0.843 96 P CB 0.191 31.718 31.700 -0.288 0.000 0.787 97 A N 0.588 123.305 122.820 -0.172 0.000 1.877 97 A HA -0.041 4.277 4.320 -0.003 0.000 0.216 97 A C 2.566 180.120 177.584 -0.049 0.000 1.186 97 A CA 2.314 54.286 52.037 -0.107 0.000 0.620 97 A CB -1.553 17.373 19.000 -0.123 0.000 0.822 97 A HN 0.245 nan 8.150 nan 0.000 0.443 98 A N -0.160 122.634 122.820 -0.043 0.000 1.877 98 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 98 A C 2.112 179.821 177.584 0.210 0.000 1.186 98 A CA 1.821 53.871 52.037 0.022 0.000 0.620 98 A CB -0.455 18.472 19.000 -0.121 0.000 0.822 98 A HN 0.538 nan 8.150 nan 0.000 0.443 99 K N -0.251 120.302 120.400 0.255 0.000 2.097 99 K HA -0.037 4.281 4.320 -0.003 0.000 0.206 99 K C 2.232 178.868 176.600 0.060 0.000 1.049 99 K CA 1.069 57.444 56.287 0.147 0.000 0.933 99 K CB -0.306 32.243 32.500 0.081 0.000 0.717 99 K HN 0.441 nan 8.250 nan 0.000 0.442 100 A N 1.516 124.373 122.820 0.061 0.000 1.930 100 A HA -0.083 4.236 4.320 -0.003 0.000 0.217 100 A C 2.360 179.971 177.584 0.044 0.000 1.175 100 A CA 1.665 53.735 52.037 0.055 0.000 0.627 100 A CB -0.597 18.412 19.000 0.015 0.000 0.815 100 A HN 0.320 nan 8.150 nan 0.000 0.443 101 A N 0.226 123.067 122.820 0.036 0.000 1.883 101 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 101 A C 2.032 179.634 177.584 0.031 0.000 1.186 101 A CA 1.696 53.752 52.037 0.031 0.000 0.624 101 A CB -0.489 18.526 19.000 0.024 0.000 0.822 101 A HN 0.405 nan 8.150 nan 0.000 0.444 102 I N 0.407 120.996 120.570 0.031 0.000 2.202 102 I HA -0.194 3.974 4.170 -0.003 0.000 0.242 102 I C 2.346 178.435 176.117 -0.047 0.000 1.091 102 I CA 1.808 63.096 61.300 -0.020 0.000 1.368 102 I CB -1.394 36.571 38.000 -0.058 0.000 1.058 102 I HN 0.495 nan 8.210 nan 0.000 0.410 103 D N 1.497 121.879 120.400 -0.031 0.000 2.106 103 D HA -0.224 4.414 4.640 -0.003 0.000 0.191 103 D C 2.300 178.727 176.300 0.212 0.000 0.997 103 D CA 1.651 55.705 54.000 0.090 0.000 0.834 103 D CB -0.033 40.900 40.800 0.222 0.000 0.956 103 D HN 0.315 nan 8.370 nan 0.000 0.448 104 I N 1.116 121.772 120.570 0.144 0.000 2.208 104 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 104 I C 2.746 178.924 176.117 0.101 0.000 1.097 104 I CA 1.215 62.593 61.300 0.129 0.000 1.363 104 I CB -0.316 37.722 38.000 0.063 0.000 1.051 104 I HN 0.042 nan 8.210 nan 0.000 0.413 105 A N -0.321 122.525 122.820 0.043 0.000 1.930 105 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 105 A C 2.430 179.976 177.584 -0.064 0.000 1.175 105 A CA 1.611 53.641 52.037 -0.012 0.000 0.627 105 A CB -1.106 17.867 19.000 -0.044 0.000 0.815 105 A HN 0.538 nan 8.150 nan 0.000 0.443 106 C N -2.201 117.050 119.300 -0.081 0.000 2.429 106 C HA -0.086 4.373 4.460 -0.003 0.000 0.277 106 C C 2.464 177.287 174.990 -0.279 0.000 1.262 106 C CA 0.896 59.789 59.018 -0.208 0.000 1.733 106 C CB -1.612 25.973 27.740 -0.257 0.000 2.010 106 C HN 0.714 nan 8.230 nan 0.000 0.483 107 Y N 0.755 120.975 120.300 -0.132 0.000 2.314 107 Y HA -0.142 4.407 4.550 -0.003 0.000 0.293 107 Y C 2.253 178.064 175.900 -0.148 0.000 1.129 107 Y CA 1.905 59.926 58.100 -0.132 0.000 1.201 107 Y CB -0.393 38.030 38.460 -0.061 0.000 0.999 107 Y HN 0.324 nan 8.280 nan 0.000 0.541 108 D N 0.100 120.510 120.400 0.016 0.000 2.117 108 D HA -0.161 4.477 4.640 -0.003 0.000 0.197 108 D C 1.997 178.246 176.300 -0.084 0.000 0.987 108 D CA 1.253 55.236 54.000 -0.028 0.000 0.829 108 D CB -0.238 40.565 40.800 0.005 0.000 0.961 108 D HN 0.278 nan 8.370 nan 0.000 0.460 109 L N -0.377 120.760 121.223 -0.143 0.000 2.083 109 L HA -0.127 4.212 4.340 -0.003 0.000 0.209 109 L C 2.710 179.423 176.870 -0.262 0.000 1.083 109 L CA 0.776 55.506 54.840 -0.183 0.000 0.752 109 L CB -0.324 41.607 42.059 -0.213 0.000 0.899 109 L HN 0.153 nan 8.230 nan 0.000 0.433 110 M N -0.741 118.596 119.600 -0.438 0.000 2.086 110 M HA -0.143 4.336 4.480 -0.003 0.000 0.261 110 M C 2.310 178.515 176.300 -0.159 0.000 1.067 110 M CA 1.958 56.850 55.300 -0.679 0.000 1.116 110 M CB -0.865 31.231 32.600 -0.840 0.000 1.348 110 M HN 0.354 nan 8.290 nan 0.000 0.407 111 G N -0.395 108.349 108.800 -0.092 0.000 2.432 111 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 111 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 111 G C 1.413 176.311 174.900 -0.004 0.000 1.135 111 G CA 0.559 45.646 45.100 -0.021 0.000 0.767 111 G HN 0.497 nan 8.290 nan 0.000 0.550 112 Q N -0.386 119.401 119.800 -0.021 0.000 2.083 112 Q HA -0.014 4.324 4.340 -0.003 0.000 0.198 112 Q C 2.510 178.529 176.000 0.031 0.000 0.969 112 Q CA 1.232 57.035 55.803 0.001 0.000 0.838 112 Q CB -0.106 28.624 28.738 -0.013 0.000 0.900 112 Q HN 0.299 nan 8.270 nan 0.000 0.436 113 K N 1.301 121.734 120.400 0.055 0.000 2.057 113 K HA -0.088 4.230 4.320 -0.003 0.000 0.207 113 K C 1.676 178.358 176.600 0.137 0.000 1.049 113 K CA 1.561 57.923 56.287 0.125 0.000 0.931 113 K CB -0.416 32.243 32.500 0.265 0.000 0.714 113 K HN 0.165 nan 8.250 nan 0.000 0.440 114 A N 0.170 123.096 122.820 0.176 0.000 2.167 114 A HA -0.014 4.304 4.320 -0.003 0.000 0.214 114 A C -0.067 177.553 177.584 0.060 0.000 1.151 114 A CA 0.860 52.973 52.037 0.126 0.000 0.735 114 A CB -0.330 18.771 19.000 0.168 0.000 0.802 114 A HN 0.506 nan 8.150 nan 0.000 0.467 115 Q N -1.719 118.109 119.800 0.047 0.000 2.464 115 Q HA -0.162 4.176 4.340 -0.003 0.000 0.304 115 Q C -1.263 174.742 176.000 0.008 0.000 1.401 115 Q CA 0.686 56.503 55.803 0.024 0.000 0.806 115 Q CB -1.979 26.771 28.738 0.022 0.000 1.134 115 Q HN 0.635 nan 8.270 nan 0.000 0.411 116 L N -0.209 121.011 121.223 -0.004 0.000 2.434 116 L HA 0.618 4.957 4.340 -0.003 0.000 0.260 116 L C -2.278 174.544 176.870 -0.081 0.000 0.983 116 L CA -2.321 52.492 54.840 -0.045 0.000 0.820 116 L CB 2.059 44.094 42.059 -0.041 0.000 1.361 116 L HN -0.135 nan 8.230 nan 0.000 0.410 117 P HA 0.018 nan 4.420 nan 0.000 0.271 117 P C 0.684 177.867 177.300 -0.195 0.000 1.216 117 P CA -0.395 62.619 63.100 -0.143 0.000 0.771 117 P CB 1.310 32.896 31.700 -0.190 0.000 0.864 118 L N 5.263 126.408 121.223 -0.131 0.000 2.054 118 L HA -0.273 4.065 4.340 -0.003 0.000 0.220 118 L C 2.435 179.374 176.870 0.116 0.000 1.081 118 L CA 2.249 57.039 54.840 -0.084 0.000 0.780 118 L CB -2.065 39.775 42.059 -0.365 0.000 0.893 118 L HN 0.490 nan 8.230 nan 0.000 0.438 119 Y N -1.475 119.084 120.300 0.432 0.000 2.384 119 Y HA -0.169 4.380 4.550 -0.002 0.000 0.289 119 Y C 2.100 178.093 175.900 0.155 0.000 1.152 119 Y CA 1.288 59.544 58.100 0.260 0.000 1.258 119 Y CB -1.198 37.367 38.460 0.174 0.000 0.979 119 Y HN 0.327 nan 8.280 nan 0.000 0.549 120 Q N 0.630 120.297 119.800 -0.222 0.000 2.311 120 Q HA 0.078 4.416 4.340 -0.003 0.000 0.203 120 Q C 2.022 178.048 176.000 0.044 0.000 0.954 120 Q CA 0.954 56.711 55.803 -0.078 0.000 0.885 120 Q CB 0.011 28.618 28.738 -0.219 0.000 0.963 120 Q HN 0.630 nan 8.270 nan 0.000 0.471 121 L N -0.286 120.973 121.223 0.059 0.000 2.529 121 L HA 0.074 4.412 4.340 -0.003 0.000 0.223 121 L C 1.503 178.458 176.870 0.142 0.000 1.113 121 L CA 0.214 55.120 54.840 0.112 0.000 0.861 121 L CB 0.152 42.293 42.059 0.137 0.000 1.012 121 L HN 0.074 nan 8.230 nan 0.000 0.461 122 L N -1.028 120.281 121.223 0.144 0.000 2.769 122 L HA 0.363 4.702 4.340 -0.003 0.000 0.240 122 L C 1.239 178.181 176.870 0.121 0.000 1.163 122 L CA 0.499 55.414 54.840 0.124 0.000 0.962 122 L CB 0.364 42.484 42.059 0.102 0.000 1.258 122 L HN 0.338 nan 8.230 nan 0.000 0.513 123 G N -1.208 107.677 108.800 0.141 0.000 2.813 123 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.194 123 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.194 123 G C 0.936 175.952 174.900 0.193 0.000 1.010 123 G CA -0.190 44.993 45.100 0.140 0.000 0.771 123 G HN 0.300 nan 8.290 nan 0.000 0.485 124 G N -0.190 108.762 108.800 0.253 0.000 2.337 124 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.290 124 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.290 124 G C 0.849 175.898 174.900 0.248 0.000 1.003 124 G CA 1.419 46.705 45.100 0.309 0.000 0.825 124 G HN 1.414 nan 8.290 nan 0.000 0.509 125 Y N 0.276 120.625 120.300 0.082 0.000 2.293 125 Y HA 0.236 4.784 4.550 -0.003 0.000 0.291 125 Y C 1.259 177.152 175.900 -0.012 0.000 1.137 125 Y CA 1.698 59.816 58.100 0.031 0.000 1.202 125 Y CB 0.455 38.924 38.460 0.016 0.000 0.990 125 Y HN 0.369 nan 8.280 nan 0.000 0.537 126 D N -2.061 118.323 120.400 -0.027 0.000 2.615 126 D HA 0.125 4.763 4.640 -0.003 0.000 0.267 126 D C -1.058 174.967 176.300 -0.458 0.000 1.236 126 D CA -0.315 53.563 54.000 -0.203 0.000 0.839 126 D CB 0.784 41.505 40.800 -0.132 0.000 1.380 126 D HN 0.145 nan 8.370 nan 0.000 0.433 127 N N 0.024 118.400 118.700 -0.539 0.000 2.291 127 N HA 0.134 4.872 4.740 -0.003 0.000 0.244 127 N C -0.436 174.764 175.510 -0.516 0.000 1.216 127 N CA -0.241 52.245 53.050 -0.940 0.000 0.879 127 N CB 0.400 38.499 38.487 -0.646 0.000 1.167 127 N HN 0.519 nan 8.380 nan 0.000 0.515 128 Q N -2.031 117.567 119.800 -0.336 0.000 2.685 128 Q HA 0.696 5.034 4.340 -0.003 0.000 0.301 128 Q C -1.905 174.014 176.000 -0.135 0.000 0.924 128 Q CA -1.177 54.506 55.803 -0.201 0.000 0.755 128 Q CB 1.894 30.549 28.738 -0.137 0.000 1.470 128 Q HN -0.073 nan 8.270 nan 0.000 0.434 129 V N 0.644 120.510 119.914 -0.079 0.000 3.000 129 V HA 0.569 4.687 4.120 -0.003 0.000 0.300 129 V C -1.891 174.203 176.094 0.001 0.000 1.251 129 V CA -0.663 61.616 62.300 -0.034 0.000 0.972 129 V CB 2.178 33.984 31.823 -0.028 0.000 1.065 129 V HN 0.810 nan 8.190 nan 0.000 0.431 130 I N 4.909 125.491 120.570 0.021 0.000 2.354 130 I HA 0.497 4.666 4.170 -0.003 0.000 0.292 130 I C 0.176 176.347 176.117 0.090 0.000 0.989 130 I CA -0.245 61.083 61.300 0.047 0.000 1.188 130 I CB 1.825 39.845 38.000 0.033 0.000 1.342 130 I HN 0.729 nan 8.210 nan 0.000 0.457 131 T N 3.516 118.164 114.554 0.158 0.000 2.940 131 T HA 0.377 4.725 4.350 -0.003 0.000 0.288 131 T C -0.434 174.451 174.700 0.308 0.000 1.033 131 T CA -0.704 61.516 62.100 0.199 0.000 1.033 131 T CB 1.350 70.338 68.868 0.201 0.000 1.079 131 T HN 0.696 nan 8.240 nan 0.000 0.496 132 D N 2.066 122.592 120.400 0.211 0.000 2.440 132 D HA 0.466 5.104 4.640 -0.003 0.000 0.269 132 D C -0.261 176.082 176.300 0.071 0.000 1.249 132 D CA -0.552 53.557 54.000 0.181 0.000 1.055 132 D CB 0.462 41.313 40.800 0.085 0.000 1.104 132 D HN 0.598 nan 8.370 nan 0.000 0.561 133 I N -1.458 119.005 120.570 -0.179 0.000 2.619 133 I HA 0.303 4.472 4.170 -0.003 0.000 0.292 133 I C -1.135 174.880 176.117 -0.170 0.000 1.100 133 I CA -0.474 60.625 61.300 -0.335 0.000 1.043 133 I CB 2.005 39.383 38.000 -1.037 0.000 1.239 133 I HN 0.338 nan 8.210 nan 0.000 0.420 134 T N 7.519 122.023 114.554 -0.084 0.000 2.909 134 T HA 0.502 4.851 4.350 -0.003 0.000 0.289 134 T C -0.300 174.442 174.700 0.069 0.000 1.005 134 T CA -0.355 61.757 62.100 0.020 0.000 1.084 134 T CB 0.921 69.852 68.868 0.105 0.000 0.975 134 T HN 0.333 nan 8.240 nan 0.000 0.509 135 L N 2.600 123.884 121.223 0.101 0.000 2.298 135 L HA 0.518 4.856 4.340 -0.003 0.000 0.284 135 L C 1.146 178.104 176.870 0.148 0.000 1.013 135 L CA -1.014 53.890 54.840 0.107 0.000 0.824 135 L CB 1.134 43.214 42.059 0.035 0.000 1.221 135 L HN 0.756 nan 8.230 nan 0.000 0.418 136 G N 3.320 112.258 108.800 0.229 0.000 2.636 136 G HA2 0.347 4.305 3.960 -0.003 0.000 0.246 136 G HA3 0.347 4.305 3.960 -0.003 0.000 0.246 136 G C 0.094 174.941 174.900 -0.089 0.000 1.216 136 G CA -0.623 44.453 45.100 -0.041 0.000 0.854 136 G HN 0.505 nan 8.290 nan 0.000 0.572 137 I N 1.074 121.534 120.570 -0.183 0.000 2.618 137 I HA 0.143 4.312 4.170 -0.003 0.000 0.284 137 I C 0.301 176.373 176.117 -0.075 0.000 1.146 137 I CA 0.648 61.877 61.300 -0.118 0.000 1.425 137 I CB 0.517 38.431 38.000 -0.144 0.000 1.383 137 I HN 0.390 nan 8.210 nan 0.000 0.562 138 D N 4.014 124.387 120.400 -0.044 0.000 2.792 138 D HA 0.144 4.783 4.640 -0.003 0.000 0.335 138 D C -0.985 175.303 176.300 -0.020 0.000 1.353 138 D CA -0.527 53.457 54.000 -0.027 0.000 0.839 138 D CB 1.536 42.329 40.800 -0.013 0.000 1.396 138 D HN 0.261 nan 8.370 nan 0.000 0.479 139 E N 0.851 121.042 120.200 -0.014 0.000 2.415 139 E HA 0.119 4.467 4.350 -0.003 0.000 0.262 139 E C -1.622 174.971 176.600 -0.012 0.000 1.038 139 E CA -1.041 55.352 56.400 -0.012 0.000 0.921 139 E CB 0.518 30.213 29.700 -0.009 0.000 0.950 139 E HN 0.169 nan 8.360 nan 0.000 0.438 140 P HA -0.240 nan 4.420 nan 0.000 0.214 140 P C 1.067 178.359 177.300 -0.015 0.000 1.169 140 P CA 1.717 64.806 63.100 -0.018 0.000 0.908 140 P CB 0.071 31.758 31.700 -0.022 0.000 0.791 141 N N -0.559 118.135 118.700 -0.011 0.000 2.205 141 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 141 N C 1.593 177.100 175.510 -0.005 0.000 1.015 141 N CA 1.387 54.433 53.050 -0.007 0.000 0.862 141 N CB -1.393 37.091 38.487 -0.004 0.000 0.986 141 N HN 0.074 nan 8.380 nan 0.000 0.429 142 V N 1.754 121.665 119.914 -0.004 0.000 2.307 142 V HA -0.152 3.966 4.120 -0.003 0.000 0.245 142 V C 2.707 178.802 176.094 0.000 0.000 1.045 142 V CA 1.514 63.814 62.300 -0.000 0.000 1.024 142 V CB -0.497 31.326 31.823 0.000 0.000 0.651 142 V HN 0.217 nan 8.190 nan 0.000 0.449 143 M N -0.213 119.385 119.600 -0.003 0.000 2.117 143 M HA -0.130 4.349 4.480 -0.003 0.000 0.262 143 M C 2.428 178.725 176.300 -0.005 0.000 1.065 143 M CA 2.032 57.330 55.300 -0.003 0.000 1.114 143 M CB -0.610 31.985 32.600 -0.008 0.000 1.361 143 M HN 0.403 nan 8.290 nan 0.000 0.408 144 A N 0.019 122.833 122.820 -0.009 0.000 1.883 144 A HA -0.268 4.050 4.320 -0.003 0.000 0.217 144 A C 1.991 179.572 177.584 -0.005 0.000 1.186 144 A CA 2.142 54.173 52.037 -0.011 0.000 0.624 144 A CB -0.841 18.152 19.000 -0.013 0.000 0.822 144 A HN 0.476 nan 8.150 nan 0.000 0.444 145 Q N 0.158 119.957 119.800 -0.001 0.000 2.061 145 Q HA -0.171 4.167 4.340 -0.003 0.000 0.204 145 Q C 1.936 177.939 176.000 0.005 0.000 0.984 145 Q CA 2.378 58.183 55.803 0.002 0.000 0.846 145 Q CB -0.326 28.414 28.738 0.004 0.000 0.902 145 Q HN 0.671 nan 8.270 nan 0.000 0.421 146 K N -0.416 119.987 120.400 0.006 0.000 2.209 146 K HA -0.072 4.246 4.320 -0.003 0.000 0.204 146 K C 2.005 178.607 176.600 0.004 0.000 1.048 146 K CA 0.858 57.150 56.287 0.007 0.000 0.940 146 K CB -0.221 32.285 32.500 0.011 0.000 0.729 146 K HN 0.308 nan 8.250 nan 0.000 0.451 147 A N 1.182 124.003 122.820 0.002 0.000 1.883 147 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 147 A C 2.375 179.968 177.584 0.014 0.000 1.186 147 A CA 1.525 53.563 52.037 0.002 0.000 0.624 147 A CB -0.682 18.316 19.000 -0.004 0.000 0.822 147 A HN 0.070 nan 8.150 nan 0.000 0.444 148 V N 0.382 120.303 119.914 0.012 0.000 2.343 148 V HA -0.281 3.838 4.120 -0.003 0.000 0.247 148 V C 2.349 178.458 176.094 0.026 0.000 1.051 148 V CA 2.256 64.566 62.300 0.017 0.000 1.036 148 V CB -1.019 30.810 31.823 0.010 0.000 0.654 148 V HN 0.661 nan 8.190 nan 0.000 0.451 149 E N 0.031 120.245 120.200 0.023 0.000 2.110 149 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 149 E C 2.231 178.862 176.600 0.052 0.000 0.988 149 E CA 0.962 57.378 56.400 0.028 0.000 0.804 149 E CB -0.159 29.552 29.700 0.019 0.000 0.745 149 E HN 0.464 nan 8.360 nan 0.000 0.458 150 K N 0.632 121.065 120.400 0.056 0.000 2.103 150 K HA -0.037 4.282 4.320 -0.003 0.000 0.204 150 K C 2.249 178.985 176.600 0.226 0.000 1.052 150 K CA 0.565 56.923 56.287 0.120 0.000 0.945 150 K CB -0.532 31.956 32.500 -0.020 0.000 0.722 150 K HN 0.057 nan 8.250 nan 0.000 0.443 151 V N 1.936 121.927 119.914 0.128 0.000 2.343 151 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 151 V C 2.544 178.681 176.094 0.071 0.000 1.051 151 V CA 1.740 64.106 62.300 0.111 0.000 1.036 151 V CB -0.434 31.426 31.823 0.062 0.000 0.654 151 V HN 0.356 nan 8.190 nan 0.000 0.451 152 K N 0.032 120.463 120.400 0.052 0.000 2.147 152 K HA -0.122 4.196 4.320 -0.003 0.000 0.205 152 K C 1.875 178.477 176.600 0.004 0.000 1.049 152 K CA 1.342 57.642 56.287 0.021 0.000 0.936 152 K CB -0.188 32.322 32.500 0.017 0.000 0.722 152 K HN 0.428 nan 8.250 nan 0.000 0.446 153 L N -0.406 120.836 121.223 0.032 0.000 2.622 153 L HA 0.045 4.383 4.340 -0.003 0.000 0.233 153 L C 1.173 177.934 176.870 -0.182 0.000 1.156 153 L CA 0.695 55.517 54.840 -0.029 0.000 0.866 153 L CB -0.005 42.100 42.059 0.077 0.000 0.980 153 L HN 0.631 nan 8.230 nan 0.000 0.448 154 G N -1.013 107.707 108.800 -0.133 0.000 2.179 154 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.220 154 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.220 154 G C 0.025 174.771 174.900 -0.257 0.000 0.990 154 G CA -0.703 44.268 45.100 -0.216 0.000 0.646 154 G HN 0.121 nan 8.290 nan 0.000 0.517 155 F N 1.865 121.796 119.950 -0.032 0.000 2.445 155 F HA 0.450 4.975 4.527 -0.003 0.000 0.359 155 F C 1.097 176.898 175.800 0.001 0.000 1.101 155 F CA -0.372 57.620 58.000 -0.013 0.000 1.177 155 F CB 1.159 40.152 39.000 -0.012 0.000 1.110 155 F HN -0.085 nan 8.300 nan 0.000 0.522 156 D N 1.023 121.525 120.400 0.171 0.000 2.367 156 D HA 0.043 4.681 4.640 -0.003 0.000 0.207 156 D C 0.236 176.608 176.300 0.120 0.000 1.034 156 D CA 0.760 54.827 54.000 0.111 0.000 0.861 156 D CB 0.380 41.222 40.800 0.069 0.000 0.943 156 D HN 0.354 nan 8.370 nan 0.000 0.515 157 T N 0.830 115.481 114.554 0.162 0.000 2.881 157 T HA 0.568 4.916 4.350 -0.003 0.000 0.290 157 T C -0.290 174.469 174.700 0.097 0.000 1.000 157 T CA -0.588 61.584 62.100 0.119 0.000 0.978 157 T CB 1.872 70.808 68.868 0.114 0.000 0.997 157 T HN -0.157 nan 8.240 nan 0.000 0.443 158 L N 2.567 123.822 121.223 0.054 0.000 2.365 158 L HA 0.606 4.944 4.340 -0.003 0.000 0.273 158 L C -0.069 176.812 176.870 0.017 0.000 1.000 158 L CA -1.060 53.787 54.840 0.012 0.000 0.819 158 L CB 2.188 44.249 42.059 0.004 0.000 1.284 158 L HN 0.433 nan 8.230 nan 0.000 0.418 159 K N 4.036 124.440 120.400 0.007 0.000 2.264 159 K HA 0.521 4.840 4.320 -0.003 0.000 0.277 159 K C -0.906 175.708 176.600 0.023 0.000 1.067 159 K CA -0.381 55.919 56.287 0.021 0.000 0.900 159 K CB 0.731 33.247 32.500 0.027 0.000 1.124 159 K HN 0.549 nan 8.250 nan 0.000 0.469 160 I N 5.488 126.069 120.570 0.017 0.000 2.297 160 I HA 0.157 4.325 4.170 -0.003 0.000 0.291 160 I C 0.190 176.301 176.117 -0.010 0.000 1.033 160 I CA -0.783 60.523 61.300 0.009 0.000 1.253 160 I CB 0.979 38.984 38.000 0.009 0.000 1.396 160 I HN 0.357 nan 8.210 nan 0.000 0.476 161 K N 6.536 126.924 120.400 -0.020 0.000 2.322 161 K HA 0.490 4.808 4.320 -0.003 0.000 0.283 161 K C -0.249 176.299 176.600 -0.087 0.000 1.042 161 K CA -0.148 56.094 56.287 -0.074 0.000 0.958 161 K CB 1.758 34.186 32.500 -0.119 0.000 0.984 161 K HN 0.540 nan 8.250 nan 0.000 0.473 162 V N -2.332 117.507 119.914 -0.126 0.000 3.202 162 V HA 0.908 5.026 4.120 -0.003 0.000 0.306 162 V C 0.328 176.322 176.094 -0.167 0.000 1.283 162 V CA -0.291 61.957 62.300 -0.087 0.000 1.065 162 V CB 1.806 33.639 31.823 0.016 0.000 1.079 162 V HN 0.794 nan 8.190 nan 0.000 0.448 163 G N -0.165 108.600 108.800 -0.058 0.000 2.332 163 G HA2 0.011 3.969 3.960 -0.003 0.000 0.216 163 G HA3 0.011 3.969 3.960 -0.003 0.000 0.216 163 G C 0.369 175.274 174.900 0.009 0.000 1.041 163 G CA 0.800 45.845 45.100 -0.093 0.000 0.836 163 G HN 1.883 nan 8.290 nan 0.000 0.530 164 T N -2.241 112.348 114.554 0.058 0.000 3.014 164 T HA 0.564 4.912 4.350 -0.003 0.000 0.250 164 T C 1.111 175.854 174.700 0.072 0.000 1.060 164 T CA 0.824 62.945 62.100 0.035 0.000 1.040 164 T CB 1.366 70.237 68.868 0.005 0.000 0.971 164 T HN 1.880 nan 8.240 nan 0.000 0.497 165 G N 1.252 110.132 108.800 0.134 0.000 2.169 165 G HA2 0.341 4.299 3.960 -0.003 0.000 0.286 165 G HA3 0.341 4.299 3.960 -0.003 0.000 0.286 165 G C 0.358 175.311 174.900 0.088 0.000 1.742 165 G CA -0.363 44.797 45.100 0.100 0.000 0.904 165 G HN 0.472 nan 8.290 nan 0.000 0.735 166 I N -0.245 120.316 120.570 -0.016 0.000 2.236 166 I HA -0.209 3.959 4.170 -0.003 0.000 0.249 166 I C 2.005 178.065 176.117 -0.096 0.000 1.102 166 I CA 2.186 63.383 61.300 -0.172 0.000 1.365 166 I CB -0.238 37.520 38.000 -0.403 0.000 1.051 166 I HN 0.515 nan 8.210 nan 0.000 0.420 167 E N 2.501 122.661 120.200 -0.065 0.000 2.038 167 E HA -0.167 4.181 4.350 -0.003 0.000 0.195 167 E C 2.381 178.963 176.600 -0.030 0.000 1.000 167 E CA 1.840 58.211 56.400 -0.049 0.000 0.803 167 E CB -0.646 29.033 29.700 -0.035 0.000 0.750 167 E HN 0.679 nan 8.360 nan 0.000 0.448 168 A N 1.162 123.978 122.820 -0.007 0.000 1.968 168 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 168 A C 1.560 179.153 177.584 0.015 0.000 1.169 168 A CA 1.530 53.568 52.037 0.002 0.000 0.638 168 A CB -0.357 18.648 19.000 0.009 0.000 0.812 168 A HN 0.097 nan 8.150 nan 0.000 0.446 169 D N 0.283 120.717 120.400 0.056 0.000 2.117 169 D HA -0.102 4.536 4.640 -0.003 0.000 0.198 169 D C 1.837 178.162 176.300 0.043 0.000 0.982 169 D CA 1.105 55.170 54.000 0.109 0.000 0.828 169 D CB -0.346 40.641 40.800 0.310 0.000 0.967 169 D HN 0.512 nan 8.370 nan 0.000 0.464 170 I N 1.351 121.911 120.570 -0.016 0.000 2.286 170 I HA -0.247 3.921 4.170 -0.003 0.000 0.248 170 I C 2.481 178.526 176.117 -0.120 0.000 1.115 170 I CA 0.928 62.177 61.300 -0.085 0.000 1.392 170 I CB -0.178 37.759 38.000 -0.106 0.000 1.065 170 I HN -0.082 nan 8.210 nan 0.000 0.418 171 A N 0.874 123.647 122.820 -0.078 0.000 1.933 171 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 171 A C 2.395 179.932 177.584 -0.077 0.000 1.175 171 A CA 1.363 53.355 52.037 -0.076 0.000 0.628 171 A CB -0.486 18.488 19.000 -0.043 0.000 0.814 171 A HN 0.319 nan 8.150 nan 0.000 0.444 172 R N -0.657 119.811 120.500 -0.053 0.000 2.070 172 R HA -0.085 4.253 4.340 -0.003 0.000 0.233 172 R C 2.056 178.315 176.300 -0.067 0.000 1.137 172 R CA 1.535 57.609 56.100 -0.043 0.000 0.945 172 R CB -0.710 29.579 30.300 -0.018 0.000 0.845 172 R HN 0.380 nan 8.270 nan 0.000 0.430 173 V N 2.742 122.605 119.914 -0.086 0.000 2.332 173 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 173 V C 2.370 178.336 176.094 -0.213 0.000 1.055 173 V CA 2.243 64.473 62.300 -0.117 0.000 1.038 173 V CB -0.626 31.131 31.823 -0.110 0.000 0.651 173 V HN 0.471 nan 8.190 nan 0.000 0.450 174 K N 1.358 121.551 120.400 -0.346 0.000 2.148 174 K HA -0.018 4.300 4.320 -0.003 0.000 0.204 174 K C 2.159 178.686 176.600 -0.122 0.000 1.050 174 K CA 1.520 57.558 56.287 -0.415 0.000 0.942 174 K CB -0.500 31.705 32.500 -0.492 0.000 0.724 174 K HN 0.344 nan 8.250 nan 0.000 0.446 175 A N 1.991 124.756 122.820 -0.093 0.000 1.898 175 A HA -0.031 4.287 4.320 -0.003 0.000 0.216 175 A C 2.197 179.758 177.584 -0.039 0.000 1.181 175 A CA 1.141 53.152 52.037 -0.043 0.000 0.620 175 A CB -0.559 18.419 19.000 -0.037 0.000 0.819 175 A HN 0.290 nan 8.150 nan 0.000 0.442 176 I N -1.013 119.527 120.570 -0.050 0.000 2.202 176 I HA -0.232 3.937 4.170 -0.003 0.000 0.242 176 I C 2.681 178.763 176.117 -0.058 0.000 1.091 176 I CA 1.650 62.925 61.300 -0.042 0.000 1.368 176 I CB -0.265 37.713 38.000 -0.036 0.000 1.058 176 I HN 0.298 nan 8.210 nan 0.000 0.410 177 R N 1.985 122.443 120.500 -0.069 0.000 2.080 177 R HA -0.235 4.104 4.340 -0.003 0.000 0.236 177 R C 2.114 178.311 176.300 -0.172 0.000 1.137 177 R CA 2.318 58.339 56.100 -0.133 0.000 0.943 177 R CB -0.717 29.554 30.300 -0.049 0.000 0.846 177 R HN 0.601 nan 8.270 nan 0.000 0.431 178 E N -0.565 119.594 120.200 -0.067 0.000 2.204 178 E HA -0.139 4.209 4.350 -0.003 0.000 0.195 178 E C 1.734 178.309 176.600 -0.043 0.000 0.990 178 E CA 1.224 57.597 56.400 -0.044 0.000 0.821 178 E CB -0.328 29.389 29.700 0.029 0.000 0.750 178 E HN 0.390 nan 8.360 nan 0.000 0.477 179 A N 1.581 124.378 122.820 -0.039 0.000 1.968 179 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 179 A C 2.383 179.949 177.584 -0.030 0.000 1.169 179 A CA 1.430 53.452 52.037 -0.025 0.000 0.638 179 A CB -0.322 18.667 19.000 -0.019 0.000 0.812 179 A HN 0.355 nan 8.150 nan 0.000 0.446 180 V N -4.524 115.359 119.914 -0.052 0.000 3.643 180 V HA 0.571 4.689 4.120 -0.003 0.000 0.280 180 V C 1.014 177.074 176.094 -0.055 0.000 1.351 180 V CA 0.361 62.637 62.300 -0.041 0.000 1.073 180 V CB -1.011 30.794 31.823 -0.030 0.000 0.863 180 V HN 1.659 nan 8.190 nan 0.000 0.436 181 G N 0.466 109.197 108.800 -0.116 0.000 2.757 181 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.638 181 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.638 181 G C -0.473 174.307 174.900 -0.199 0.000 1.344 181 G CA 0.012 45.046 45.100 -0.109 0.000 0.855 181 G HN 0.275 nan 8.290 nan 0.000 0.537 182 F N 0.482 120.451 119.950 0.033 0.000 2.732 182 F HA 0.235 4.760 4.527 -0.003 0.000 0.303 182 F C 2.011 177.830 175.800 0.030 0.000 1.110 182 F CA 0.592 58.612 58.000 0.032 0.000 1.355 182 F CB 0.512 39.522 39.000 0.016 0.000 1.081 182 F HN 0.373 nan 8.300 nan 0.000 0.565 183 D N 0.062 120.553 120.400 0.151 0.000 2.323 183 D HA 0.028 4.666 4.640 -0.003 0.000 0.209 183 D C 0.922 177.273 176.300 0.084 0.000 0.973 183 D CA 0.705 54.770 54.000 0.108 0.000 0.874 183 D CB 0.534 41.380 40.800 0.076 0.000 0.930 183 D HN 0.045 nan 8.370 nan 0.000 0.521 184 I N 1.717 122.327 120.570 0.067 0.000 2.395 184 I HA 0.100 4.268 4.170 -0.003 0.000 0.289 184 I C 0.746 176.904 176.117 0.068 0.000 1.023 184 I CA -0.456 60.878 61.300 0.057 0.000 1.350 184 I CB 0.782 38.801 38.000 0.033 0.000 1.409 184 I HN -0.384 nan 8.210 nan 0.000 0.507 185 K N 6.752 127.196 120.400 0.075 0.000 2.297 185 K HA 0.521 4.839 4.320 -0.003 0.000 0.286 185 K C -0.833 175.808 176.600 0.069 0.000 1.053 185 K CA -0.363 55.972 56.287 0.079 0.000 0.940 185 K CB 1.029 33.575 32.500 0.077 0.000 1.019 185 K HN 0.426 nan 8.250 nan 0.000 0.475 186 L N 4.679 125.944 121.223 0.071 0.000 2.333 186 L HA 0.509 4.847 4.340 -0.003 0.000 0.280 186 L C -0.137 176.772 176.870 0.065 0.000 1.004 186 L CA -0.944 53.932 54.840 0.059 0.000 0.820 186 L CB 1.444 43.535 42.059 0.053 0.000 1.247 186 L HN 0.606 nan 8.230 nan 0.000 0.416 187 R N 3.699 124.230 120.500 0.053 0.000 2.599 187 R HA 0.802 5.141 4.340 -0.003 0.000 0.295 187 R C -1.457 174.867 176.300 0.039 0.000 0.963 187 R CA -0.865 55.265 56.100 0.051 0.000 0.883 187 R CB 1.666 31.994 30.300 0.045 0.000 1.171 187 R HN 0.474 nan 8.270 nan 0.000 0.450 188 L N 1.385 122.632 121.223 0.041 0.000 2.352 188 L HA 0.508 4.846 4.340 -0.003 0.000 0.269 188 L C -0.446 176.406 176.870 -0.030 0.000 1.034 188 L CA -0.947 53.903 54.840 0.017 0.000 0.806 188 L CB 1.423 43.517 42.059 0.059 0.000 1.244 188 L HN 0.685 nan 8.230 nan 0.000 0.447 189 D N 0.359 120.708 120.400 -0.084 0.000 2.479 189 D HA 0.387 5.025 4.640 -0.003 0.000 0.246 189 D C 0.007 176.156 176.300 -0.253 0.000 1.336 189 D CA -0.391 53.531 54.000 -0.130 0.000 0.967 189 D CB 2.108 42.870 40.800 -0.063 0.000 1.275 189 D HN 0.562 nan 8.370 nan 0.000 0.577 190 A N 3.464 126.023 122.820 -0.434 0.000 2.251 190 A HA 0.115 4.433 4.320 -0.003 0.000 0.209 190 A C 0.862 178.176 177.584 -0.451 0.000 1.187 190 A CA 0.030 51.656 52.037 -0.685 0.000 0.823 190 A CB -0.673 17.447 19.000 -1.467 0.000 0.846 190 A HN 0.769 nan 8.150 nan 0.000 0.486 191 N N 0.082 118.614 118.700 -0.280 0.000 2.699 191 N HA -0.270 4.468 4.740 -0.003 0.000 0.256 191 N C -0.032 175.368 175.510 -0.183 0.000 0.993 191 N CA 0.836 53.775 53.050 -0.184 0.000 0.759 191 N CB -1.177 37.207 38.487 -0.171 0.000 0.906 191 N HN 0.691 nan 8.380 nan 0.000 0.541 192 Q N -4.574 115.114 119.800 -0.186 0.000 2.424 192 Q HA -0.325 4.013 4.340 -0.003 0.000 0.234 192 Q C 1.111 177.032 176.000 -0.131 0.000 0.748 192 Q CA 0.948 56.676 55.803 -0.125 0.000 1.286 192 Q CB -1.650 27.048 28.738 -0.066 0.000 1.494 192 Q HN 0.683 nan 8.270 nan 0.000 0.683 193 A N -0.554 122.116 122.820 -0.250 0.000 2.119 193 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 193 A C 0.306 177.932 177.584 0.070 0.000 1.153 193 A CA 0.598 52.538 52.037 -0.162 0.000 0.692 193 A CB 0.065 18.917 19.000 -0.246 0.000 0.799 193 A HN 0.398 nan 8.150 nan 0.000 0.458 194 W N 0.139 121.433 121.300 -0.010 0.000 2.578 194 W HA 0.497 5.155 4.660 -0.004 0.000 0.346 194 W C 0.418 176.940 176.519 0.005 0.000 1.075 194 W CA -0.759 56.585 57.345 -0.002 0.000 1.233 194 W CB 0.060 29.523 29.460 0.006 0.000 1.358 194 W HN 0.130 nan 8.180 nan 0.000 0.574 195 T N -1.301 113.396 114.554 0.237 0.000 2.868 195 T HA 0.212 4.560 4.350 -0.003 0.000 0.292 195 T C -1.744 173.046 174.700 0.149 0.000 1.028 195 T CA -1.285 60.891 62.100 0.127 0.000 1.059 195 T CB 1.682 70.585 68.868 0.059 0.000 0.991 195 T HN 0.009 nan 8.240 nan 0.000 0.531 196 P HA -0.094 nan 4.420 nan 0.000 0.214 196 P C 1.433 178.874 177.300 0.234 0.000 1.163 196 P CA 1.389 64.602 63.100 0.189 0.000 0.889 196 P CB 0.068 31.823 31.700 0.090 0.000 0.790 197 K N -1.000 119.474 120.400 0.124 0.000 2.148 197 K HA -0.119 4.199 4.320 -0.003 0.000 0.204 197 K C 1.593 178.223 176.600 0.049 0.000 1.050 197 K CA 1.229 57.601 56.287 0.142 0.000 0.942 197 K CB -0.466 32.063 32.500 0.048 0.000 0.724 197 K HN 0.118 nan 8.250 nan 0.000 0.446 198 D N 0.656 121.052 120.400 -0.005 0.000 2.183 198 D HA -0.058 4.580 4.640 -0.003 0.000 0.203 198 D C 1.772 177.913 176.300 -0.264 0.000 0.969 198 D CA 0.871 54.789 54.000 -0.137 0.000 0.842 198 D CB -0.022 40.687 40.800 -0.152 0.000 0.957 198 D HN 0.154 nan 8.370 nan 0.000 0.484 199 A N 0.432 123.207 122.820 -0.076 0.000 1.877 199 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 199 A C 2.487 180.040 177.584 -0.051 0.000 1.186 199 A CA 1.242 53.278 52.037 -0.001 0.000 0.620 199 A CB -0.752 18.464 19.000 0.361 0.000 0.822 199 A HN 0.138 nan 8.150 nan 0.000 0.443 200 V N 0.324 120.248 119.914 0.017 0.000 2.295 200 V HA -0.289 3.829 4.120 -0.003 0.000 0.246 200 V C 2.545 178.605 176.094 -0.057 0.000 1.049 200 V CA 2.429 64.726 62.300 -0.005 0.000 1.024 200 V CB -0.699 31.137 31.823 0.023 0.000 0.648 200 V HN 0.689 nan 8.190 nan 0.000 0.447 201 K N 0.226 120.576 120.400 -0.083 0.000 2.009 201 K HA -0.235 4.083 4.320 -0.003 0.000 0.210 201 K C 2.221 178.728 176.600 -0.156 0.000 1.049 201 K CA 1.818 58.042 56.287 -0.105 0.000 0.929 201 K CB -0.406 32.024 32.500 -0.116 0.000 0.714 201 K HN 0.417 nan 8.250 nan 0.000 0.440 202 A N 1.378 124.021 122.820 -0.295 0.000 1.883 202 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 202 A C 2.131 179.611 177.584 -0.173 0.000 1.186 202 A CA 1.746 53.567 52.037 -0.360 0.000 0.624 202 A CB -0.657 17.829 19.000 -0.856 0.000 0.822 202 A HN 0.385 nan 8.150 nan 0.000 0.444 203 I N -0.475 120.029 120.570 -0.109 0.000 2.226 203 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 203 I C 2.762 178.891 176.117 0.021 0.000 1.100 203 I CA 1.598 62.906 61.300 0.013 0.000 1.374 203 I CB -0.493 37.539 38.000 0.054 0.000 1.057 203 I HN 0.471 nan 8.210 nan 0.000 0.413 204 Q N 0.620 120.416 119.800 -0.007 0.000 2.119 204 Q HA -0.117 4.222 4.340 -0.003 0.000 0.201 204 Q C 2.423 178.439 176.000 0.027 0.000 0.972 204 Q CA 1.472 57.280 55.803 0.008 0.000 0.847 204 Q CB -0.248 28.484 28.738 -0.009 0.000 0.903 204 Q HN 0.561 nan 8.270 nan 0.000 0.433 205 A N 0.368 123.192 122.820 0.008 0.000 2.067 205 A HA -0.088 4.230 4.320 -0.003 0.000 0.219 205 A C 1.521 179.174 177.584 0.116 0.000 1.158 205 A CA 0.936 52.993 52.037 0.034 0.000 0.661 205 A CB 0.006 18.993 19.000 -0.022 0.000 0.801 205 A HN 0.208 nan 8.150 nan 0.000 0.452 206 L N -0.957 120.338 121.223 0.121 0.000 2.741 206 L HA 0.328 4.666 4.340 -0.003 0.000 0.237 206 L C 2.257 179.304 176.870 0.294 0.000 1.178 206 L CA 0.677 55.667 54.840 0.250 0.000 0.973 206 L CB -0.452 41.685 42.059 0.130 0.000 1.255 206 L HN 0.313 nan 8.230 nan 0.000 0.498 207 A N -0.247 122.680 122.820 0.179 0.000 1.873 207 A HA -0.232 4.087 4.320 -0.003 0.000 0.218 207 A C 1.883 179.518 177.584 0.084 0.000 1.193 207 A CA 2.138 54.240 52.037 0.108 0.000 0.629 207 A CB -0.420 18.612 19.000 0.054 0.000 0.826 207 A HN 0.404 nan 8.150 nan 0.000 0.447 208 D N -1.663 118.750 120.400 0.022 0.000 2.378 208 D HA -0.086 4.552 4.640 -0.003 0.000 0.222 208 D C 0.652 176.836 176.300 -0.193 0.000 0.980 208 D CA 0.849 54.758 54.000 -0.153 0.000 0.907 208 D CB -0.236 40.395 40.800 -0.282 0.000 0.899 208 D HN 0.686 nan 8.370 nan 0.000 0.527 209 Y N 0.424 120.844 120.300 0.200 0.000 2.461 209 Y HA 0.064 4.611 4.550 -0.004 0.000 0.277 209 Y C 0.784 176.886 175.900 0.336 0.000 1.182 209 Y CA -0.192 58.081 58.100 0.288 0.000 1.276 209 Y CB -0.147 38.391 38.460 0.130 0.000 1.087 209 Y HN -0.089 nan 8.280 nan 0.000 0.519 210 Q N 1.384 121.384 119.800 0.333 0.000 2.447 210 Q HA -0.195 4.143 4.340 -0.003 0.000 0.348 210 Q C -1.190 174.941 176.000 0.217 0.000 1.421 210 Q CA -0.221 55.736 55.803 0.258 0.000 0.978 210 Q CB -0.961 27.989 28.738 0.353 0.000 1.191 210 Q HN 0.251 nan 8.270 nan 0.000 0.371 211 I N 2.380 123.057 120.570 0.179 0.000 2.396 211 I HA 0.004 4.172 4.170 -0.003 0.000 0.289 211 I C 1.629 177.811 176.117 0.109 0.000 1.056 211 I CA 0.468 61.853 61.300 0.142 0.000 1.365 211 I CB 1.001 39.084 38.000 0.138 0.000 1.407 211 I HN 0.561 nan 8.210 nan 0.000 0.509 212 E N 6.403 126.661 120.200 0.096 0.000 2.077 212 E HA -0.132 4.217 4.350 -0.003 0.000 0.193 212 E C -0.253 176.387 176.600 0.067 0.000 0.989 212 E CA 1.203 57.649 56.400 0.077 0.000 0.800 212 E CB 0.415 30.158 29.700 0.070 0.000 0.746 212 E HN 0.609 nan 8.360 nan 0.000 0.452 213 L N -4.044 117.220 121.223 0.069 0.000 2.947 213 L HA 0.449 4.787 4.340 -0.003 0.000 0.267 213 L C -1.459 175.451 176.870 0.066 0.000 1.004 213 L CA -1.056 53.821 54.840 0.062 0.000 0.937 213 L CB 1.726 43.814 42.059 0.049 0.000 1.496 213 L HN -0.329 nan 8.230 nan 0.000 0.409 214 V N 0.679 120.633 119.914 0.067 0.000 2.487 214 V HA 0.562 4.680 4.120 -0.003 0.000 0.298 214 V C -0.391 175.721 176.094 0.029 0.000 1.028 214 V CA -0.302 62.037 62.300 0.065 0.000 0.860 214 V CB 1.461 33.362 31.823 0.130 0.000 0.991 214 V HN 0.875 nan 8.190 nan 0.000 0.427 215 E N 2.995 123.189 120.200 -0.011 0.000 2.197 215 E HA 0.360 4.708 4.350 -0.003 0.000 0.281 215 E C -0.167 176.396 176.600 -0.062 0.000 0.995 215 E CA -0.714 55.673 56.400 -0.021 0.000 0.808 215 E CB 0.871 30.561 29.700 -0.017 0.000 1.093 215 E HN 0.639 nan 8.360 nan 0.000 0.394 216 Q N 3.911 123.693 119.800 -0.029 0.000 2.410 216 Q HA -0.171 4.167 4.340 -0.003 0.000 0.369 216 Q C -1.971 173.970 176.000 -0.098 0.000 1.342 216 Q CA 0.601 56.381 55.803 -0.038 0.000 1.133 216 Q CB -0.131 28.591 28.738 -0.028 0.000 1.288 216 Q HN 0.463 nan 8.270 nan 0.000 0.320 217 P HA -0.082 nan 4.420 nan 0.000 0.219 217 P C 0.461 177.765 177.300 0.007 0.000 1.150 217 P CA 1.455 64.519 63.100 -0.061 0.000 0.814 217 P CB 0.126 31.943 31.700 0.196 0.000 0.787 218 V N -4.331 115.607 119.914 0.041 0.000 3.166 218 V HA 0.532 4.651 4.120 -0.003 0.000 0.317 218 V C 0.103 176.203 176.094 0.011 0.000 1.136 218 V CA -1.637 60.695 62.300 0.054 0.000 1.035 218 V CB 1.358 33.233 31.823 0.088 0.000 1.110 218 V HN -0.308 nan 8.190 nan 0.000 0.450 219 K N 1.663 122.070 120.400 0.011 0.000 2.561 219 K HA 0.010 4.328 4.320 -0.003 0.000 0.280 219 K C 1.636 178.230 176.600 -0.011 0.000 0.975 219 K CA 0.709 56.993 56.287 -0.005 0.000 1.024 219 K CB 0.447 32.945 32.500 -0.004 0.000 0.883 219 K HN 0.918 nan 8.250 nan 0.000 0.496 220 R N 2.190 122.678 120.500 -0.021 0.000 2.152 220 R HA -0.088 4.250 4.340 -0.003 0.000 0.232 220 R C 1.016 177.277 176.300 -0.066 0.000 1.117 220 R CA 0.897 56.972 56.100 -0.041 0.000 0.981 220 R CB 0.027 30.294 30.300 -0.056 0.000 0.870 220 R HN 0.315 nan 8.270 nan 0.000 0.451 221 R N 0.884 121.349 120.500 -0.059 0.000 2.276 221 R HA 0.023 4.361 4.340 -0.003 0.000 0.196 221 R C 0.018 176.295 176.300 -0.038 0.000 0.961 221 R CA 0.403 56.465 56.100 -0.063 0.000 1.024 221 R CB -0.292 29.971 30.300 -0.061 0.000 0.940 221 R HN 0.228 nan 8.270 nan 0.000 0.480 222 D N 1.196 121.583 120.400 -0.022 0.000 2.619 222 D HA 0.023 4.661 4.640 -0.003 0.000 0.224 222 D C 0.909 177.212 176.300 0.005 0.000 1.133 222 D CA -0.118 53.877 54.000 -0.007 0.000 1.017 222 D CB 0.213 41.014 40.800 0.002 0.000 1.077 222 D HN -0.168 nan 8.370 nan 0.000 0.503 223 L N 1.802 123.023 121.223 -0.003 0.000 2.093 223 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 223 L C 2.071 178.957 176.870 0.026 0.000 1.085 223 L CA 1.445 56.289 54.840 0.007 0.000 0.755 223 L CB -0.453 41.602 42.059 -0.005 0.000 0.904 223 L HN 0.397 nan 8.230 nan 0.000 0.435 224 E N -1.045 119.168 120.200 0.022 0.000 2.106 224 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 224 E C 2.183 178.824 176.600 0.069 0.000 0.984 224 E CA 1.000 57.422 56.400 0.037 0.000 0.806 224 E CB -0.370 29.338 29.700 0.014 0.000 0.750 224 E HN 0.566 nan 8.360 nan 0.000 0.458 225 G N 1.567 110.399 108.800 0.053 0.000 2.394 225 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.215 225 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.215 225 G C 1.570 176.559 174.900 0.149 0.000 1.165 225 G CA 0.299 45.450 45.100 0.084 0.000 0.784 225 G HN 0.120 nan 8.290 nan 0.000 0.535 226 L N 0.891 122.174 121.223 0.099 0.000 2.046 226 L HA 0.107 4.445 4.340 -0.003 0.000 0.208 226 L C 2.594 179.523 176.870 0.098 0.000 1.077 226 L CA 2.327 57.223 54.840 0.094 0.000 0.747 226 L CB -0.573 41.519 42.059 0.055 0.000 0.896 226 L HN 0.252 nan 8.230 nan 0.000 0.432 227 K N -1.875 118.580 120.400 0.091 0.000 2.147 227 K HA -0.270 4.048 4.320 -0.003 0.000 0.205 227 K C 2.266 178.926 176.600 0.100 0.000 1.049 227 K CA 1.638 57.971 56.287 0.077 0.000 0.936 227 K CB -0.434 32.105 32.500 0.066 0.000 0.722 227 K HN 0.436 nan 8.250 nan 0.000 0.446 228 Y N 1.097 121.409 120.300 0.020 0.000 2.097 228 Y HA -0.259 4.289 4.550 -0.003 0.000 0.282 228 Y C 1.845 177.761 175.900 0.028 0.000 1.152 228 Y CA 1.676 59.788 58.100 0.021 0.000 1.136 228 Y CB -0.462 38.010 38.460 0.020 0.000 0.975 228 Y HN -0.163 nan 8.280 nan 0.000 0.498 229 V N -0.109 119.848 119.914 0.071 0.000 2.255 229 V HA -0.377 3.741 4.120 -0.003 0.000 0.247 229 V C 2.302 178.357 176.094 -0.065 0.000 1.051 229 V CA 2.580 64.872 62.300 -0.014 0.000 1.018 229 V CB -1.294 30.600 31.823 0.119 0.000 0.641 229 V HN 0.526 nan 8.190 nan 0.000 0.445 230 T N 0.510 115.057 114.554 -0.013 0.000 2.720 230 T HA -0.176 4.172 4.350 -0.003 0.000 0.268 230 T C 1.835 176.505 174.700 -0.050 0.000 1.037 230 T CA 1.929 64.021 62.100 -0.014 0.000 1.144 230 T CB -0.360 68.514 68.868 0.010 0.000 0.864 230 T HN 0.713 nan 8.240 nan 0.000 0.444 231 S N 0.234 115.885 115.700 -0.082 0.000 2.593 231 S HA 0.120 4.588 4.470 -0.003 0.000 0.217 231 S C 1.580 176.083 174.600 -0.162 0.000 0.966 231 S CA -0.054 58.090 58.200 -0.094 0.000 0.914 231 S CB 0.017 63.180 63.200 -0.063 0.000 0.776 231 S HN 0.237 nan 8.310 nan 0.000 0.523 232 Q N 0.849 120.506 119.800 -0.238 0.000 2.246 232 Q HA 0.328 4.666 4.340 -0.003 0.000 0.222 232 Q C 0.356 176.268 176.000 -0.146 0.000 0.851 232 Q CA 0.251 55.892 55.803 -0.269 0.000 0.945 232 Q CB 1.450 29.873 28.738 -0.525 0.000 1.122 232 Q HN 0.672 nan 8.270 nan 0.000 0.508 233 V N -2.370 117.487 119.914 -0.096 0.000 3.007 233 V HA 0.480 4.598 4.120 -0.003 0.000 0.311 233 V C 0.606 176.685 176.094 -0.024 0.000 1.120 233 V CA -0.937 61.335 62.300 -0.046 0.000 0.980 233 V CB 2.053 33.863 31.823 -0.022 0.000 1.033 233 V HN -0.043 nan 8.190 nan 0.000 0.429 234 N N 0.898 119.593 118.700 -0.010 0.000 2.457 234 N HA -0.033 4.706 4.740 -0.003 0.000 0.180 234 N C 0.648 176.165 175.510 0.012 0.000 1.050 234 N CA 0.715 53.764 53.050 -0.001 0.000 0.906 234 N CB 0.213 38.700 38.487 -0.000 0.000 0.968 234 N HN 0.878 nan 8.380 nan 0.000 0.445 235 T N 1.077 115.644 114.554 0.022 0.000 2.940 235 T HA 0.005 4.353 4.350 -0.003 0.000 0.309 235 T C 0.038 174.759 174.700 0.035 0.000 1.056 235 T CA 0.328 62.451 62.100 0.038 0.000 1.137 235 T CB 0.866 69.768 68.868 0.057 0.000 0.976 235 T HN 0.047 nan 8.240 nan 0.000 0.547 236 T N 4.775 119.352 114.554 0.039 0.000 2.888 236 T HA 0.239 4.587 4.350 -0.003 0.000 0.301 236 T C 0.245 174.970 174.700 0.041 0.000 1.001 236 T CA -0.334 61.787 62.100 0.035 0.000 1.147 236 T CB 0.019 68.908 68.868 0.034 0.000 0.931 236 T HN 0.256 nan 8.240 nan 0.000 0.541 237 I N 3.871 124.462 120.570 0.036 0.000 2.404 237 I HA 0.429 4.597 4.170 -0.003 0.000 0.293 237 I C 0.013 176.150 176.117 0.034 0.000 0.992 237 I CA -0.770 60.554 61.300 0.041 0.000 1.149 237 I CB 1.468 39.493 38.000 0.042 0.000 1.315 237 I HN 0.631 nan 8.210 nan 0.000 0.446 238 M N 5.077 124.696 119.600 0.032 0.000 2.456 238 M HA 0.731 5.209 4.480 -0.003 0.000 0.324 238 M C -0.886 175.430 176.300 0.027 0.000 1.124 238 M CA -0.563 54.753 55.300 0.028 0.000 0.959 238 M CB 2.175 34.791 32.600 0.027 0.000 1.692 238 M HN 0.688 nan 8.290 nan 0.000 0.444 239 A N 2.852 125.691 122.820 0.031 0.000 2.301 239 A HA 0.480 4.799 4.320 -0.003 0.000 0.312 239 A C -0.553 177.061 177.584 0.049 0.000 1.182 239 A CA -0.413 51.645 52.037 0.035 0.000 0.826 239 A CB 0.874 19.894 19.000 0.034 0.000 1.134 239 A HN 0.959 nan 8.150 nan 0.000 0.501 240 D N 0.490 120.927 120.400 0.061 0.000 3.054 240 D HA 0.031 4.669 4.640 -0.003 0.000 0.209 240 D C 1.255 177.651 176.300 0.159 0.000 1.527 240 D CA 0.468 54.523 54.000 0.091 0.000 1.427 240 D CB -0.239 40.603 40.800 0.069 0.000 1.059 240 D HN 0.448 nan 8.370 nan 0.000 0.243 241 E N 0.182 120.480 120.200 0.163 0.000 2.267 241 E HA -0.026 4.322 4.350 -0.003 0.000 0.197 241 E C 1.871 178.537 176.600 0.109 0.000 0.998 241 E CA 0.919 57.476 56.400 0.262 0.000 0.830 241 E CB -0.074 29.738 29.700 0.186 0.000 0.751 241 E HN 0.039 nan 8.360 nan 0.000 0.491 242 S N -0.666 115.055 115.700 0.036 0.000 2.515 242 S HA -0.026 4.443 4.470 -0.003 0.000 0.231 242 S C 0.392 174.965 174.600 -0.046 0.000 0.987 242 S CA 0.233 58.405 58.200 -0.046 0.000 0.936 242 S CB -0.015 63.176 63.200 -0.016 0.000 0.766 242 S HN 0.346 nan 8.310 nan 0.000 0.528 243 C N 1.412 120.754 119.300 0.070 0.000 2.407 243 C HA 0.567 5.026 4.460 -0.003 0.000 0.328 243 C C 0.618 175.813 174.990 0.342 0.000 1.137 243 C CA -0.881 58.209 59.018 0.120 0.000 1.390 243 C CB -1.252 26.543 27.740 0.092 0.000 1.989 243 C HN 0.347 nan 8.230 nan 0.000 0.432 244 F N 2.448 122.434 119.950 0.058 0.000 2.222 244 F HA 0.219 4.744 4.527 -0.003 0.000 0.285 244 F C 1.430 177.272 175.800 0.070 0.000 1.068 244 F CA 0.926 58.976 58.000 0.083 0.000 1.265 244 F CB -0.425 38.658 39.000 0.138 0.000 1.087 244 F HN 0.639 nan 8.300 nan 0.000 0.511 245 D N -1.473 119.096 120.400 0.282 0.000 2.689 245 D HA 0.474 5.113 4.640 -0.003 0.000 0.255 245 D C 1.079 177.436 176.300 0.095 0.000 1.113 245 D CA -0.112 53.985 54.000 0.162 0.000 1.115 245 D CB 0.183 41.085 40.800 0.170 0.000 1.334 245 D HN -0.003 nan 8.370 nan 0.000 0.621 246 A N -0.704 122.152 122.820 0.060 0.000 1.933 246 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 246 A C 2.021 179.624 177.584 0.032 0.000 1.175 246 A CA 1.793 53.848 52.037 0.030 0.000 0.628 246 A CB -1.004 18.000 19.000 0.007 0.000 0.814 246 A HN 0.598 nan 8.150 nan 0.000 0.444 247 Q N -0.517 119.309 119.800 0.042 0.000 2.124 247 Q HA -0.174 4.164 4.340 -0.003 0.000 0.202 247 Q C 1.431 177.445 176.000 0.025 0.000 0.977 247 Q CA 1.419 57.242 55.803 0.032 0.000 0.850 247 Q CB -0.199 28.562 28.738 0.038 0.000 0.901 247 Q HN 0.608 nan 8.270 nan 0.000 0.429 248 D N 0.483 120.903 120.400 0.034 0.000 2.117 248 D HA -0.115 4.523 4.640 -0.003 0.000 0.198 248 D C 1.805 178.116 176.300 0.018 0.000 0.982 248 D CA 1.282 55.291 54.000 0.015 0.000 0.828 248 D CB -0.219 40.593 40.800 0.019 0.000 0.967 248 D HN 0.237 nan 8.370 nan 0.000 0.464 249 A N 0.975 123.814 122.820 0.030 0.000 1.908 249 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 249 A C 2.167 179.759 177.584 0.013 0.000 1.181 249 A CA 1.140 53.191 52.037 0.023 0.000 0.627 249 A CB -0.758 18.256 19.000 0.023 0.000 0.818 249 A HN 0.241 nan 8.150 nan 0.000 0.445 250 L N -0.294 120.936 121.223 0.012 0.000 2.046 250 L HA -0.130 4.209 4.340 -0.003 0.000 0.208 250 L C 2.222 179.095 176.870 0.006 0.000 1.077 250 L CA 2.722 57.567 54.840 0.007 0.000 0.747 250 L CB -0.687 41.376 42.059 0.008 0.000 0.896 250 L HN 0.444 nan 8.230 nan 0.000 0.432 251 E N -0.367 119.836 120.200 0.005 0.000 2.077 251 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 251 E C 2.175 178.776 176.600 0.002 0.000 0.989 251 E CA 1.652 58.052 56.400 0.001 0.000 0.800 251 E CB -0.416 29.280 29.700 -0.005 0.000 0.746 251 E HN 0.559 nan 8.360 nan 0.000 0.452 252 L N -0.062 121.163 121.223 0.004 0.000 2.083 252 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 252 L C 2.505 179.380 176.870 0.008 0.000 1.083 252 L CA 1.351 56.195 54.840 0.007 0.000 0.752 252 L CB -0.757 41.308 42.059 0.010 0.000 0.899 252 L HN 0.204 nan 8.230 nan 0.000 0.433 253 V N -2.949 116.969 119.914 0.007 0.000 2.453 253 V HA -0.189 3.929 4.120 -0.003 0.000 0.247 253 V C 2.254 178.352 176.094 0.006 0.000 1.048 253 V CA 1.314 63.618 62.300 0.006 0.000 1.049 253 V CB -0.715 31.111 31.823 0.004 0.000 0.672 253 V HN 0.366 nan 8.190 nan 0.000 0.457 254 K N 0.649 121.052 120.400 0.005 0.000 2.211 254 K HA -0.044 4.274 4.320 -0.003 0.000 0.203 254 K C 2.067 178.671 176.600 0.006 0.000 1.050 254 K CA 1.451 57.741 56.287 0.005 0.000 0.945 254 K CB -0.156 32.346 32.500 0.004 0.000 0.732 254 K HN 0.507 nan 8.250 nan 0.000 0.451 255 K N -0.536 119.869 120.400 0.007 0.000 2.361 255 K HA 0.064 4.382 4.320 -0.003 0.000 0.194 255 K C 0.719 177.327 176.600 0.012 0.000 1.032 255 K CA 0.446 56.739 56.287 0.010 0.000 1.048 255 K CB 0.769 33.274 32.500 0.010 0.000 0.842 255 K HN 0.244 nan 8.250 nan 0.000 0.526 256 G N 1.957 110.763 108.800 0.011 0.000 2.221 256 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.265 256 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.265 256 G C 0.684 175.593 174.900 0.015 0.000 1.041 256 G CA 0.754 45.861 45.100 0.011 0.000 0.807 256 G HN 0.275 nan 8.290 nan 0.000 0.502 257 T N -1.409 113.155 114.554 0.017 0.000 2.746 257 T HA 0.172 4.521 4.350 -0.003 0.000 0.267 257 T C 1.537 176.251 174.700 0.024 0.000 1.039 257 T CA 1.963 64.076 62.100 0.022 0.000 1.142 257 T CB -0.156 68.724 68.868 0.019 0.000 0.866 257 T HN 1.610 nan 8.240 nan 0.000 0.444 258 V N -1.769 118.157 119.914 0.020 0.000 3.156 258 V HA 0.550 4.668 4.120 -0.003 0.000 0.310 258 V C -0.399 175.705 176.094 0.017 0.000 1.234 258 V CA -0.933 61.379 62.300 0.021 0.000 1.065 258 V CB 1.922 33.760 31.823 0.025 0.000 1.088 258 V HN -0.125 nan 8.190 nan 0.000 0.451 259 D N -0.251 120.160 120.400 0.018 0.000 2.324 259 D HA 0.264 4.902 4.640 -0.003 0.000 0.212 259 D C 0.353 176.663 176.300 0.015 0.000 0.984 259 D CA 1.126 55.135 54.000 0.015 0.000 0.885 259 D CB 1.411 42.221 40.800 0.017 0.000 0.996 259 D HN 0.384 nan 8.370 nan 0.000 0.505 260 V N 1.007 120.932 119.914 0.019 0.000 3.078 260 V HA 0.458 4.576 4.120 -0.003 0.000 0.311 260 V C -0.558 175.549 176.094 0.022 0.000 1.138 260 V CA -0.823 61.488 62.300 0.018 0.000 1.007 260 V CB 3.213 35.048 31.823 0.020 0.000 1.045 260 V HN -0.098 nan 8.190 nan 0.000 0.432 261 I N 2.390 122.973 120.570 0.021 0.000 2.533 261 I HA 0.375 4.543 4.170 -0.003 0.000 0.290 261 I C -0.657 175.477 176.117 0.029 0.000 1.056 261 I CA -0.547 60.769 61.300 0.028 0.000 1.057 261 I CB 2.079 40.095 38.000 0.027 0.000 1.240 261 I HN 0.591 nan 8.210 nan 0.000 0.423 262 N N 7.624 126.346 118.700 0.038 0.000 2.422 262 N HA 0.392 5.130 4.740 -0.003 0.000 0.264 262 N C -0.999 174.535 175.510 0.040 0.000 1.063 262 N CA -0.064 53.007 53.050 0.036 0.000 0.959 262 N CB 0.897 39.408 38.487 0.041 0.000 1.087 262 N HN 0.473 nan 8.380 nan 0.000 0.483 263 I N 2.951 123.535 120.570 0.025 0.000 2.392 263 I HA 0.296 4.464 4.170 -0.003 0.000 0.295 263 I C 0.260 176.381 176.117 0.006 0.000 0.985 263 I CA -0.542 60.769 61.300 0.019 0.000 1.221 263 I CB 1.216 39.219 38.000 0.005 0.000 1.366 263 I HN 0.222 nan 8.210 nan 0.000 0.467 264 K N 5.977 126.376 120.400 -0.001 0.000 2.507 264 K HA 0.414 4.732 4.320 -0.003 0.000 0.251 264 K C 0.424 177.002 176.600 -0.037 0.000 0.943 264 K CA -0.678 55.594 56.287 -0.025 0.000 0.794 264 K CB 2.608 35.086 32.500 -0.038 0.000 1.188 264 K HN 0.538 nan 8.250 nan 0.000 0.428 265 L N 1.832 123.032 121.223 -0.038 0.000 2.131 265 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 265 L C 1.766 178.608 176.870 -0.048 0.000 1.092 265 L CA 1.151 55.971 54.840 -0.034 0.000 0.759 265 L CB -0.252 41.789 42.059 -0.029 0.000 0.903 265 L HN 0.673 nan 8.230 nan 0.000 0.435 266 M N -0.640 118.916 119.600 -0.073 0.000 2.557 266 M HA -0.089 4.389 4.480 -0.003 0.000 0.259 266 M C 1.876 178.073 176.300 -0.173 0.000 1.086 266 M CA 1.317 56.553 55.300 -0.107 0.000 1.096 266 M CB -0.738 31.796 32.600 -0.109 0.000 1.424 266 M HN 0.207 nan 8.290 nan 0.000 0.488 267 K N -0.290 120.004 120.400 -0.177 0.000 2.202 267 K HA 0.008 4.326 4.320 -0.003 0.000 0.201 267 K C 1.935 178.455 176.600 -0.133 0.000 1.051 267 K CA 1.251 57.357 56.287 -0.301 0.000 0.977 267 K CB 0.246 32.590 32.500 -0.260 0.000 0.792 267 K HN 0.510 nan 8.250 nan 0.000 0.469 268 C N -1.211 118.069 119.300 -0.033 0.000 2.780 268 C HA 0.427 4.885 4.460 -0.003 0.000 0.267 268 C C 1.318 176.333 174.990 0.041 0.000 1.266 268 C CA -0.051 58.990 59.018 0.039 0.000 1.709 268 C CB -0.451 27.312 27.740 0.038 0.000 1.975 268 C HN 0.566 nan 8.230 nan 0.000 0.582 269 G N 0.031 108.840 108.800 0.015 0.000 2.165 269 G HA2 0.427 4.385 3.960 -0.003 0.000 0.226 269 G HA3 0.427 4.385 3.960 -0.003 0.000 0.226 269 G C 0.572 175.562 174.900 0.150 0.000 1.035 269 G CA 0.209 45.348 45.100 0.065 0.000 0.744 269 G HN 2.505 nan 8.290 nan 0.000 0.501 270 G N -1.714 107.139 108.800 0.089 0.000 2.381 270 G HA2 0.190 4.148 3.960 -0.003 0.000 0.672 270 G HA3 0.190 4.148 3.960 -0.003 0.000 0.672 270 G C 0.706 175.627 174.900 0.036 0.000 1.324 270 G CA -0.149 45.019 45.100 0.113 0.000 0.975 270 G HN 0.848 nan 8.290 nan 0.000 0.593 271 I N -0.046 120.501 120.570 -0.039 0.000 2.286 271 I HA -0.173 3.995 4.170 -0.003 0.000 0.248 271 I C 2.415 178.444 176.117 -0.146 0.000 1.115 271 I CA 1.589 62.745 61.300 -0.240 0.000 1.392 271 I CB -0.275 37.270 38.000 -0.758 0.000 1.065 271 I HN 0.718 nan 8.210 nan 0.000 0.418 272 H N 1.055 120.100 119.070 -0.041 0.000 2.352 272 H HA -0.240 4.314 4.556 -0.003 0.000 0.299 272 H C 2.060 177.310 175.328 -0.130 0.000 1.097 272 H CA 2.242 58.285 56.048 -0.008 0.000 1.311 272 H CB 0.275 30.002 29.762 -0.059 0.000 1.377 272 H HN 0.298 nan 8.280 nan 0.000 0.504 273 E N 0.433 120.569 120.200 -0.107 0.000 2.112 273 E HA 0.010 4.358 4.350 -0.003 0.000 0.190 273 E C 2.290 178.839 176.600 -0.085 0.000 0.979 273 E CA 1.076 57.411 56.400 -0.109 0.000 0.814 273 E CB -0.297 29.384 29.700 -0.033 0.000 0.762 273 E HN 0.477 nan 8.360 nan 0.000 0.460 274 A N 0.553 123.332 122.820 -0.068 0.000 1.933 274 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 274 A C 2.207 179.747 177.584 -0.073 0.000 1.175 274 A CA 1.242 53.245 52.037 -0.057 0.000 0.628 274 A CB -0.693 18.273 19.000 -0.058 0.000 0.814 274 A HN 0.344 nan 8.150 nan 0.000 0.444 275 L N -0.754 120.405 121.223 -0.107 0.000 2.046 275 L HA -0.221 4.118 4.340 -0.003 0.000 0.208 275 L C 2.598 179.409 176.870 -0.099 0.000 1.077 275 L CA 1.747 56.526 54.840 -0.102 0.000 0.747 275 L CB -0.413 41.575 42.059 -0.119 0.000 0.896 275 L HN 0.368 nan 8.230 nan 0.000 0.432 276 K N 0.192 120.514 120.400 -0.131 0.000 2.032 276 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 276 K C 2.049 178.615 176.600 -0.056 0.000 1.048 276 K CA 1.418 57.643 56.287 -0.103 0.000 0.927 276 K CB -0.247 32.184 32.500 -0.115 0.000 0.712 276 K HN 0.237 nan 8.250 nan 0.000 0.441 277 I N 1.363 121.908 120.570 -0.042 0.000 2.163 277 I HA -0.316 3.852 4.170 -0.003 0.000 0.243 277 I C 2.271 178.375 176.117 -0.021 0.000 1.085 277 I CA 1.288 62.577 61.300 -0.018 0.000 1.347 277 I CB -0.400 37.599 38.000 -0.002 0.000 1.044 277 I HN 0.233 nan 8.210 nan 0.000 0.408 278 N N 0.338 119.019 118.700 -0.031 0.000 2.244 278 N HA -0.194 4.544 4.740 -0.003 0.000 0.183 278 N C 1.900 177.390 175.510 -0.033 0.000 1.016 278 N CA 1.184 54.216 53.050 -0.031 0.000 0.866 278 N CB 0.071 38.536 38.487 -0.037 0.000 0.980 278 N HN 0.242 nan 8.380 nan 0.000 0.430 279 Q N 0.299 120.076 119.800 -0.038 0.000 2.020 279 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 279 Q C 2.260 178.244 176.000 -0.026 0.000 0.982 279 Q CA 1.161 56.943 55.803 -0.034 0.000 0.838 279 Q CB -0.394 28.320 28.738 -0.038 0.000 0.899 279 Q HN 0.533 nan 8.270 nan 0.000 0.423 280 I N 0.320 120.876 120.570 -0.023 0.000 2.127 280 I HA -0.337 3.831 4.170 -0.003 0.000 0.241 280 I C 2.599 178.709 176.117 -0.011 0.000 1.075 280 I CA 1.013 62.304 61.300 -0.014 0.000 1.334 280 I CB -0.405 37.589 38.000 -0.010 0.000 1.040 280 I HN 0.188 nan 8.210 nan 0.000 0.405 281 C N 0.330 119.623 119.300 -0.011 0.000 2.432 281 C HA -0.185 4.273 4.460 -0.003 0.000 0.277 281 C C 2.810 177.792 174.990 -0.014 0.000 1.249 281 C CA 1.161 60.173 59.018 -0.009 0.000 1.725 281 C CB -1.051 26.685 27.740 -0.007 0.000 2.028 281 C HN 0.548 nan 8.230 nan 0.000 0.477 282 E N 0.581 120.768 120.200 -0.022 0.000 2.070 282 E HA -0.248 4.101 4.350 -0.003 0.000 0.197 282 E C 1.869 178.456 176.600 -0.021 0.000 1.004 282 E CA 1.976 58.359 56.400 -0.027 0.000 0.805 282 E CB -0.168 29.509 29.700 -0.039 0.000 0.744 282 E HN 0.580 nan 8.360 nan 0.000 0.451 283 T N -0.037 114.507 114.554 -0.018 0.000 2.833 283 T HA -0.064 4.284 4.350 -0.003 0.000 0.269 283 T C 1.539 176.233 174.700 -0.009 0.000 1.054 283 T CA 1.151 63.243 62.100 -0.013 0.000 1.135 283 T CB -0.108 68.753 68.868 -0.011 0.000 0.869 283 T HN 0.330 nan 8.240 nan 0.000 0.466 284 A N 0.086 122.901 122.820 -0.008 0.000 2.275 284 A HA 0.554 4.872 4.320 -0.003 0.000 0.212 284 A C 1.793 179.374 177.584 -0.004 0.000 1.201 284 A CA 0.664 52.699 52.037 -0.004 0.000 0.843 284 A CB -0.444 18.555 19.000 -0.002 0.000 0.873 284 A HN 0.665 nan 8.150 nan 0.000 0.492 285 G N -0.734 108.062 108.800 -0.007 0.000 2.137 285 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.237 285 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.237 285 G C -0.040 174.857 174.900 -0.005 0.000 1.002 285 G CA 0.261 45.357 45.100 -0.007 0.000 0.702 285 G HN 0.462 nan 8.290 nan 0.000 0.515 286 I N 1.142 121.708 120.570 -0.005 0.000 2.330 286 I HA 0.327 4.495 4.170 -0.003 0.000 0.289 286 I C 0.588 176.702 176.117 -0.006 0.000 1.001 286 I CA -0.699 60.600 61.300 -0.002 0.000 1.193 286 I CB 1.199 39.200 38.000 0.002 0.000 1.345 286 I HN 0.121 nan 8.210 nan 0.000 0.461 287 E N 4.415 124.613 120.200 -0.004 0.000 2.374 287 E HA 0.352 4.700 4.350 -0.003 0.000 0.260 287 E C -0.988 175.611 176.600 -0.002 0.000 1.101 287 E CA -0.466 55.930 56.400 -0.007 0.000 0.907 287 E CB 1.336 31.034 29.700 -0.003 0.000 1.014 287 E HN 0.536 nan 8.360 nan 0.000 0.427 288 C N 1.653 120.950 119.300 -0.005 0.000 2.667 288 C HA 0.581 5.039 4.460 -0.003 0.000 0.323 288 C C -0.242 174.751 174.990 0.005 0.000 1.214 288 C CA -0.731 58.287 59.018 0.001 0.000 1.721 288 C CB 0.952 28.690 27.740 -0.004 0.000 2.275 288 C HN 0.736 nan 8.230 nan 0.000 0.491 289 M N 2.625 122.232 119.600 0.011 0.000 2.321 289 M HA 0.630 5.108 4.480 -0.003 0.000 0.315 289 M C -1.144 175.162 176.300 0.011 0.000 1.052 289 M CA -0.513 54.795 55.300 0.014 0.000 0.936 289 M CB 1.065 33.677 32.600 0.020 0.000 1.639 289 M HN 0.738 nan 8.290 nan 0.000 0.433 290 I N 4.455 125.029 120.570 0.007 0.000 2.441 290 I HA 0.649 4.817 4.170 -0.003 0.000 0.287 290 I C 0.092 176.208 176.117 -0.002 0.000 1.049 290 I CA 0.563 61.863 61.300 0.000 0.000 1.381 290 I CB 1.043 39.041 38.000 -0.003 0.000 1.409 290 I HN 0.766 nan 8.210 nan 0.000 0.523 291 G N 5.543 114.339 108.800 -0.007 0.000 3.211 291 G HA2 0.746 4.704 3.960 -0.003 0.000 0.262 291 G HA3 0.746 4.704 3.960 -0.003 0.000 0.262 291 G C -1.354 173.528 174.900 -0.030 0.000 1.352 291 G CA -0.112 44.981 45.100 -0.012 0.000 1.004 291 G HN 1.022 nan 8.290 nan 0.000 0.559 292 C N -2.134 117.144 119.300 -0.036 0.000 3.311 292 C HA 0.811 5.269 4.460 -0.003 0.000 0.325 292 C C -0.490 174.473 174.990 -0.045 0.000 1.352 292 C CA -1.214 57.770 59.018 -0.056 0.000 1.308 292 C CB 0.859 28.543 27.740 -0.092 0.000 1.619 292 C HN 0.686 nan 8.230 nan 0.000 0.469 293 M N 1.835 121.401 119.600 -0.057 0.000 2.444 293 M HA 0.462 4.941 4.480 -0.003 0.000 0.319 293 M C 1.194 177.455 176.300 -0.066 0.000 1.183 293 M CA -0.069 55.206 55.300 -0.043 0.000 1.032 293 M CB 1.248 33.809 32.600 -0.066 0.000 1.569 293 M HN 1.062 nan 8.290 nan 0.000 0.468 294 A N 0.980 123.777 122.820 -0.037 0.000 2.119 294 A HA -0.011 4.307 4.320 -0.003 0.000 0.216 294 A C 1.473 179.008 177.584 -0.082 0.000 1.152 294 A CA 1.034 53.019 52.037 -0.086 0.000 0.708 294 A CB -0.354 18.645 19.000 -0.001 0.000 0.805 294 A HN 0.873 nan 8.150 nan 0.000 0.460 295 E N 0.619 120.774 120.200 -0.075 0.000 2.489 295 E HA 0.023 4.371 4.350 -0.003 0.000 0.193 295 E C 0.481 177.034 176.600 -0.079 0.000 1.057 295 E CA 0.368 56.721 56.400 -0.079 0.000 0.866 295 E CB 0.128 29.770 29.700 -0.097 0.000 0.916 295 E HN 0.890 nan 8.360 nan 0.000 0.500 296 E N -0.107 120.042 120.200 -0.084 0.000 2.232 296 E HA 0.438 4.786 4.350 -0.003 0.000 0.265 296 E C 0.249 176.798 176.600 -0.085 0.000 1.001 296 E CA -0.622 55.731 56.400 -0.079 0.000 0.870 296 E CB 1.512 31.167 29.700 -0.075 0.000 1.175 296 E HN -0.013 nan 8.360 nan 0.000 0.407 297 T N -1.883 112.627 114.554 -0.073 0.000 2.555 297 T HA 0.207 4.556 4.350 -0.003 0.000 0.234 297 T C 1.305 175.966 174.700 -0.065 0.000 0.837 297 T CA 0.158 62.214 62.100 -0.073 0.000 1.163 297 T CB 0.124 68.957 68.868 -0.059 0.000 1.556 297 T HN 0.392 nan 8.240 nan 0.000 0.520 298 T N 1.455 115.977 114.554 -0.053 0.000 2.653 298 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 298 T C 1.958 176.641 174.700 -0.027 0.000 1.035 298 T CA 2.067 64.144 62.100 -0.039 0.000 1.154 298 T CB -0.807 68.039 68.868 -0.037 0.000 0.862 298 T HN 0.472 nan 8.240 nan 0.000 0.441 299 I N 1.112 121.662 120.570 -0.034 0.000 2.113 299 I HA -0.126 4.042 4.170 -0.003 0.000 0.238 299 I C 3.019 179.135 176.117 -0.002 0.000 1.070 299 I CA 1.554 62.848 61.300 -0.011 0.000 1.332 299 I CB -1.028 36.968 38.000 -0.006 0.000 1.044 299 I HN 0.345 nan 8.210 nan 0.000 0.402 300 G N 1.461 110.250 108.800 -0.019 0.000 2.446 300 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.217 300 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.217 300 G C 1.609 176.496 174.900 -0.022 0.000 1.168 300 G CA 0.532 45.618 45.100 -0.023 0.000 0.771 300 G HN 0.185 nan 8.290 nan 0.000 0.551 301 I N 1.405 121.952 120.570 -0.038 0.000 2.226 301 I HA -0.130 4.038 4.170 -0.003 0.000 0.245 301 I C 2.928 179.048 176.117 0.006 0.000 1.100 301 I CA 1.593 62.867 61.300 -0.045 0.000 1.374 301 I CB -1.530 36.415 38.000 -0.091 0.000 1.057 301 I HN 0.125 nan 8.210 nan 0.000 0.413 302 T N 1.380 115.956 114.554 0.037 0.000 2.708 302 T HA -0.124 4.224 4.350 -0.003 0.000 0.266 302 T C 2.066 176.885 174.700 0.198 0.000 1.037 302 T CA 1.633 63.806 62.100 0.121 0.000 1.146 302 T CB -0.331 68.606 68.868 0.115 0.000 0.865 302 T HN 0.455 nan 8.240 nan 0.000 0.435 303 A N 1.421 124.300 122.820 0.099 0.000 1.902 303 A HA 0.117 4.436 4.320 -0.003 0.000 0.217 303 A C 2.622 180.253 177.584 0.078 0.000 1.181 303 A CA 1.897 53.975 52.037 0.069 0.000 0.623 303 A CB -1.067 17.941 19.000 0.012 0.000 0.818 303 A HN 0.516 nan 8.150 nan 0.000 0.443 304 A N -0.341 122.505 122.820 0.043 0.000 1.930 304 A HA 0.228 4.546 4.320 -0.003 0.000 0.217 304 A C 2.454 180.061 177.584 0.039 0.000 1.175 304 A CA 1.840 53.889 52.037 0.020 0.000 0.627 304 A CB -0.856 18.139 19.000 -0.009 0.000 0.815 304 A HN 1.009 nan 8.150 nan 0.000 0.443 305 A N -1.140 121.712 122.820 0.054 0.000 1.930 305 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 305 A C 2.051 179.641 177.584 0.010 0.000 1.175 305 A CA 1.446 53.492 52.037 0.016 0.000 0.627 305 A CB -0.904 18.091 19.000 -0.008 0.000 0.815 305 A HN 0.679 nan 8.150 nan 0.000 0.443 306 H N -1.191 117.909 119.070 0.051 0.000 2.321 306 H HA -0.124 4.430 4.556 -0.002 0.000 0.300 306 H C 2.154 177.533 175.328 0.086 0.000 1.087 306 H CA 1.863 57.978 56.048 0.111 0.000 1.319 306 H CB -0.264 29.576 29.762 0.131 0.000 1.379 306 H HN 0.436 nan 8.280 nan 0.000 0.501 307 L N 1.110 122.424 121.223 0.151 0.000 2.012 307 L HA -0.119 4.220 4.340 -0.003 0.000 0.210 307 L C 2.593 179.491 176.870 0.047 0.000 1.073 307 L CA 1.909 56.786 54.840 0.063 0.000 0.748 307 L CB -0.795 41.260 42.059 -0.006 0.000 0.891 307 L HN 0.163 nan 8.230 nan 0.000 0.431 308 A N -0.550 122.288 122.820 0.031 0.000 1.902 308 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 308 A C 2.442 180.040 177.584 0.023 0.000 1.181 308 A CA 1.799 53.846 52.037 0.017 0.000 0.623 308 A CB -1.176 17.828 19.000 0.007 0.000 0.818 308 A HN 0.591 nan 8.150 nan 0.000 0.443 309 A N -0.255 122.567 122.820 0.003 0.000 1.930 309 A HA 0.208 4.526 4.320 -0.003 0.000 0.217 309 A C 2.466 180.083 177.584 0.056 0.000 1.175 309 A CA 1.933 53.951 52.037 -0.031 0.000 0.627 309 A CB -0.891 17.994 19.000 -0.193 0.000 0.815 309 A HN 1.013 nan 8.150 nan 0.000 0.443 310 A N -1.404 121.482 122.820 0.109 0.000 1.930 310 A HA 0.001 4.319 4.320 -0.003 0.000 0.217 310 A C 1.233 178.902 177.584 0.141 0.000 1.175 310 A CA 0.703 52.847 52.037 0.179 0.000 0.627 310 A CB -0.136 18.985 19.000 0.202 0.000 0.815 310 A HN 0.471 nan 8.150 nan 0.000 0.443 311 Q N -0.236 119.601 119.800 0.063 0.000 2.303 311 Q HA 0.182 4.520 4.340 -0.003 0.000 0.257 311 Q C 0.517 176.446 176.000 -0.119 0.000 0.941 311 Q CA -0.153 55.635 55.803 -0.025 0.000 0.931 311 Q CB 1.724 30.446 28.738 -0.027 0.000 1.215 311 Q HN 0.593 nan 8.270 nan 0.000 0.437 312 K N 3.099 123.290 120.400 -0.349 0.000 2.097 312 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 312 K C 1.121 177.557 176.600 -0.273 0.000 1.049 312 K CA 1.535 57.454 56.287 -0.613 0.000 0.933 312 K CB 0.263 32.147 32.500 -1.026 0.000 0.717 312 K HN 0.378 nan 8.250 nan 0.000 0.442 313 N N 0.604 119.196 118.700 -0.180 0.000 2.512 313 N HA -0.024 4.714 4.740 -0.003 0.000 0.183 313 N C -0.089 175.385 175.510 -0.059 0.000 1.073 313 N CA 0.368 53.357 53.050 -0.101 0.000 0.911 313 N CB 0.074 38.515 38.487 -0.077 0.000 0.964 313 N HN 0.174 nan 8.380 nan 0.000 0.447 314 I N 1.191 121.729 120.570 -0.053 0.000 2.241 314 I HA 0.048 4.217 4.170 -0.003 0.000 0.294 314 I C 0.978 177.089 176.117 -0.009 0.000 1.145 314 I CA -0.131 61.155 61.300 -0.022 0.000 1.261 314 I CB 0.461 38.453 38.000 -0.014 0.000 1.475 314 I HN 0.158 nan 8.210 nan 0.000 0.533 315 T N 2.032 116.583 114.554 -0.004 0.000 3.081 315 T HA 0.233 4.581 4.350 -0.003 0.000 0.250 315 T C 0.873 175.587 174.700 0.024 0.000 1.100 315 T CA 0.056 62.163 62.100 0.012 0.000 1.038 315 T CB 0.192 69.065 68.868 0.008 0.000 0.962 315 T HN 0.407 nan 8.240 nan 0.000 0.516 316 R N 0.031 120.545 120.500 0.022 0.000 2.837 316 R HA 0.799 5.137 4.340 -0.003 0.000 0.271 316 R C -1.601 174.716 176.300 0.029 0.000 0.993 316 R CA -0.884 55.234 56.100 0.031 0.000 0.931 316 R CB 2.334 32.652 30.300 0.031 0.000 1.206 316 R HN 0.229 nan 8.270 nan 0.000 0.474 317 A N 0.912 123.754 122.820 0.038 0.000 2.427 317 A HA 0.407 4.725 4.320 -0.003 0.000 0.298 317 A C -1.565 176.042 177.584 0.039 0.000 1.036 317 A CA -0.564 51.493 52.037 0.033 0.000 0.701 317 A CB 1.643 20.664 19.000 0.036 0.000 1.250 317 A HN 0.708 nan 8.150 nan 0.000 0.412 318 D N 2.468 122.878 120.400 0.016 0.000 2.513 318 D HA 0.419 5.057 4.640 -0.003 0.000 0.295 318 D C -1.177 175.098 176.300 -0.042 0.000 1.202 318 D CA 0.061 54.063 54.000 0.003 0.000 0.849 318 D CB 0.002 40.806 40.800 0.005 0.000 1.116 318 D HN 0.334 nan 8.370 nan 0.000 0.502 319 L N 2.699 123.888 121.223 -0.057 0.000 2.506 319 L HA 0.379 4.717 4.340 -0.003 0.000 0.247 319 L C 0.018 176.689 176.870 -0.332 0.000 1.141 319 L CA -0.394 54.361 54.840 -0.142 0.000 0.973 319 L CB 0.880 42.886 42.059 -0.087 0.000 1.319 319 L HN 0.198 nan 8.230 nan 0.000 0.455 320 D N -0.028 120.121 120.400 -0.418 0.000 2.501 320 D HA 0.094 4.732 4.640 -0.003 0.000 0.224 320 D C 1.373 177.240 176.300 -0.720 0.000 1.202 320 D CA 0.050 53.564 54.000 -0.810 0.000 0.829 320 D CB 0.709 41.355 40.800 -0.258 0.000 1.023 320 D HN 0.250 nan 8.370 nan 0.000 0.499 321 A N 1.114 123.636 122.820 -0.498 0.000 1.933 321 A HA -0.152 4.167 4.320 -0.003 0.000 0.218 321 A C 2.282 179.688 177.584 -0.296 0.000 1.175 321 A CA 2.261 54.093 52.037 -0.341 0.000 0.628 321 A CB -1.133 17.727 19.000 -0.233 0.000 0.814 321 A HN 0.400 nan 8.150 nan 0.000 0.444 322 T N -3.296 111.049 114.554 -0.348 0.000 2.995 322 T HA -0.058 4.290 4.350 -0.003 0.000 0.269 322 T C 1.402 176.110 174.700 0.012 0.000 1.091 322 T CA 1.083 63.089 62.100 -0.156 0.000 1.128 322 T CB -0.583 68.227 68.868 -0.096 0.000 0.891 322 T HN 0.220 nan 8.240 nan 0.000 0.492 323 F N 2.344 122.271 119.950 -0.039 0.000 2.269 323 F HA 0.283 4.811 4.527 0.002 0.000 0.301 323 F C 2.467 178.239 175.800 -0.047 0.000 1.082 323 F CA 0.037 58.021 58.000 -0.027 0.000 1.360 323 F CB -1.190 37.795 39.000 -0.025 0.000 1.041 323 F HN 0.417 nan 8.300 nan 0.000 0.512 324 G N -0.356 108.488 108.800 0.073 0.000 3.126 324 G HA2 0.258 4.216 3.960 -0.003 0.000 0.224 324 G HA3 0.258 4.216 3.960 -0.003 0.000 0.224 324 G C 0.522 175.424 174.900 0.004 0.000 1.142 324 G CA -0.216 44.892 45.100 0.013 0.000 0.759 324 G HN 0.092 nan 8.290 nan 0.000 0.550 325 L N 0.615 121.843 121.223 0.009 0.000 2.397 325 L HA 0.260 4.599 4.340 -0.003 0.000 0.271 325 L C 1.342 178.222 176.870 0.017 0.000 1.148 325 L CA -0.683 54.158 54.840 0.002 0.000 0.825 325 L CB 1.160 43.215 42.059 -0.008 0.000 1.117 325 L HN 0.022 nan 8.230 nan 0.000 0.456 326 E N 0.692 120.898 120.200 0.010 0.000 2.107 326 E HA -0.040 4.308 4.350 -0.003 0.000 0.191 326 E C 0.606 177.214 176.600 0.013 0.000 0.982 326 E CA 0.869 57.277 56.400 0.013 0.000 0.809 326 E CB 0.380 30.087 29.700 0.010 0.000 0.756 326 E HN 0.689 nan 8.360 nan 0.000 0.459 327 T N -1.379 113.180 114.554 0.009 0.000 2.821 327 T HA 0.592 4.940 4.350 -0.003 0.000 0.306 327 T C -1.794 172.908 174.700 0.003 0.000 1.313 327 T CA -0.353 61.752 62.100 0.008 0.000 1.012 327 T CB 1.657 70.529 68.868 0.008 0.000 1.298 327 T HN -0.004 nan 8.240 nan 0.000 0.502 328 A N 2.888 125.710 122.820 0.004 0.000 2.301 328 A HA 0.710 5.028 4.320 -0.003 0.000 0.312 328 A C -1.534 176.046 177.584 -0.006 0.000 1.182 328 A CA -1.460 50.574 52.037 -0.005 0.000 0.826 328 A CB 0.691 19.689 19.000 -0.003 0.000 1.134 328 A HN 0.727 nan 8.150 nan 0.000 0.501 329 P HA 0.111 nan 4.420 nan 0.000 0.245 329 P C 0.127 177.407 177.300 -0.034 0.000 1.206 329 P CA 0.634 63.716 63.100 -0.030 0.000 0.781 329 P CB 0.278 31.940 31.700 -0.063 0.000 0.994 330 V N -1.350 118.542 119.914 -0.037 0.000 3.202 330 V HA 0.441 4.559 4.120 -0.003 0.000 0.306 330 V C -1.061 175.009 176.094 -0.040 0.000 1.283 330 V CA -0.565 61.707 62.300 -0.048 0.000 1.065 330 V CB 2.252 33.938 31.823 -0.228 0.000 1.079 330 V HN -0.171 nan 8.190 nan 0.000 0.448 331 T N 2.049 116.567 114.554 -0.061 0.000 2.867 331 T HA 0.749 5.097 4.350 -0.003 0.000 0.282 331 T C 0.062 174.732 174.700 -0.050 0.000 1.000 331 T CA 0.714 62.788 62.100 -0.043 0.000 1.042 331 T CB 0.927 69.777 68.868 -0.031 0.000 0.973 331 T HN 1.867 nan 8.240 nan 0.000 0.465 332 G N 1.457 110.246 108.800 -0.018 0.000 2.660 332 G HA2 0.360 4.318 3.960 -0.003 0.000 0.215 332 G HA3 0.360 4.318 3.960 -0.003 0.000 0.215 332 G C 0.265 175.170 174.900 0.008 0.000 1.345 332 G CA -0.306 44.794 45.100 0.001 0.000 0.877 332 G HN 1.899 nan 8.290 nan 0.000 0.549 333 G N -2.572 106.249 108.800 0.036 0.000 2.750 333 G HA2 0.201 4.159 3.960 -0.003 0.000 0.228 333 G HA3 0.201 4.159 3.960 -0.003 0.000 0.228 333 G C 0.380 175.312 174.900 0.054 0.000 1.367 333 G CA 0.366 45.499 45.100 0.056 0.000 0.871 333 G HN 2.097 nan 8.290 nan 0.000 0.560 334 V N 0.830 120.777 119.914 0.056 0.000 2.617 334 V HA 0.358 4.476 4.120 -0.003 0.000 0.304 334 V C 1.514 177.641 176.094 0.055 0.000 1.040 334 V CA 1.035 63.366 62.300 0.053 0.000 1.149 334 V CB 1.064 32.908 31.823 0.035 0.000 0.914 334 V HN 1.325 nan 8.190 nan 0.000 0.487 335 S N 3.544 119.291 115.700 0.079 0.000 2.593 335 S HA 0.252 4.720 4.470 -0.003 0.000 0.269 335 S C 0.806 175.487 174.600 0.136 0.000 1.334 335 S CA -0.667 57.585 58.200 0.087 0.000 1.015 335 S CB 0.683 63.930 63.200 0.077 0.000 0.912 335 S HN 0.506 nan 8.310 nan 0.000 0.541 336 L N 2.128 123.419 121.223 0.114 0.000 2.478 336 L HA 0.260 4.598 4.340 -0.003 0.000 0.223 336 L C 1.330 178.330 176.870 0.216 0.000 1.140 336 L CA 0.762 55.693 54.840 0.151 0.000 0.842 336 L CB -0.850 41.260 42.059 0.085 0.000 0.953 336 L HN 0.751 nan 8.230 nan 0.000 0.452 337 E N 1.047 121.337 120.200 0.149 0.000 2.415 337 E HA 0.184 4.532 4.350 -0.003 0.000 0.263 337 E C 0.069 176.630 176.600 -0.064 0.000 0.995 337 E CA -0.151 56.281 56.400 0.054 0.000 0.915 337 E CB 0.737 30.442 29.700 0.009 0.000 0.951 337 E HN 0.236 nan 8.360 nan 0.000 0.449 338 A N 6.066 128.711 122.820 -0.292 0.000 2.544 338 A HA 0.193 4.512 4.320 -0.003 0.000 0.301 338 A C -0.566 176.675 177.584 -0.572 0.000 1.368 338 A CA -0.152 51.358 52.037 -0.879 0.000 1.045 338 A CB -0.326 18.421 19.000 -0.422 0.000 1.129 338 A HN 0.580 nan 8.150 nan 0.000 0.540 339 K N 2.598 122.604 120.400 -0.658 0.000 2.502 339 K HA 0.583 4.901 4.320 -0.003 0.000 0.257 339 K C -2.843 173.478 176.600 -0.464 0.000 0.938 339 K CA -1.796 54.169 56.287 -0.537 0.000 0.819 339 K CB 2.317 34.657 32.500 -0.266 0.000 1.333 339 K HN 0.121 nan 8.250 nan 0.000 0.434 340 P HA -0.126 nan 4.420 nan 0.000 0.217 340 P C 0.290 177.562 177.300 -0.048 0.000 1.151 340 P CA 0.554 63.445 63.100 -0.348 0.000 0.828 340 P CB 0.215 31.615 31.700 -0.500 0.000 0.788 341 L N 1.125 122.287 121.223 -0.102 0.000 2.290 341 L HA 0.259 4.597 4.340 -0.003 0.000 0.284 341 L C -0.388 176.485 176.870 0.004 0.000 1.078 341 L CA -0.306 54.511 54.840 -0.039 0.000 0.815 341 L CB -0.034 41.985 42.059 -0.066 0.000 1.162 341 L HN -0.171 nan 8.230 nan 0.000 0.435 342 L N 5.916 127.149 121.223 0.018 0.000 2.324 342 L HA 0.463 4.801 4.340 -0.003 0.000 0.274 342 L C -0.269 176.583 176.870 -0.030 0.000 1.012 342 L CA -0.428 54.425 54.840 0.022 0.000 0.859 342 L CB 0.934 43.017 42.059 0.039 0.000 1.224 342 L HN 0.600 nan 8.230 nan 0.000 0.429 343 E N 4.452 124.634 120.200 -0.030 0.000 2.174 343 E HA 0.452 4.800 4.350 -0.003 0.000 0.282 343 E C -0.807 175.763 176.600 -0.049 0.000 0.992 343 E CA -0.573 55.794 56.400 -0.054 0.000 0.803 343 E CB 2.088 31.766 29.700 -0.037 0.000 1.090 343 E HN 0.462 nan 8.360 nan 0.000 0.396 344 L N 2.671 123.835 121.223 -0.100 0.000 2.292 344 L HA 0.348 4.687 4.340 -0.003 0.000 0.284 344 L C 1.018 177.928 176.870 0.067 0.000 1.065 344 L CA -0.527 54.279 54.840 -0.057 0.000 0.806 344 L CB 0.952 42.872 42.059 -0.232 0.000 1.175 344 L HN 0.652 nan 8.230 nan 0.000 0.431 345 G N 1.268 110.142 108.800 0.124 0.000 2.504 345 G HA2 0.137 4.095 3.960 -0.003 0.000 0.257 345 G HA3 0.137 4.095 3.960 -0.003 0.000 0.257 345 G C 0.399 175.413 174.900 0.190 0.000 1.451 345 G CA -0.202 44.975 45.100 0.129 0.000 1.059 345 G HN 0.636 nan 8.290 nan 0.000 0.550 346 E N -0.260 120.019 120.200 0.131 0.000 2.501 346 E HA 0.286 4.634 4.350 -0.003 0.000 0.201 346 E C 1.193 177.839 176.600 0.076 0.000 1.016 346 E CA -0.233 56.233 56.400 0.109 0.000 0.920 346 E CB 0.516 30.264 29.700 0.079 0.000 1.023 346 E HN 0.474 nan 8.360 nan 0.000 0.474 347 A N 1.312 124.186 122.820 0.090 0.000 2.483 347 A HA 0.424 4.742 4.320 -0.003 0.000 0.238 347 A C 0.596 178.213 177.584 0.055 0.000 1.070 347 A CA 0.307 52.385 52.037 0.069 0.000 0.770 347 A CB 0.281 19.328 19.000 0.078 0.000 1.008 347 A HN 0.168 nan 8.150 nan 0.000 0.497 348 A N 1.651 124.490 122.820 0.032 0.000 2.407 348 A HA 0.580 4.898 4.320 -0.003 0.000 0.248 348 A C 1.512 179.095 177.584 -0.002 0.000 1.082 348 A CA 0.729 52.771 52.037 0.008 0.000 0.785 348 A CB -0.680 18.327 19.000 0.011 0.000 1.020 348 A HN 2.895 nan 8.150 nan 0.000 0.489 349 G N -0.004 108.772 108.800 -0.041 0.000 2.583 349 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.292 349 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.292 349 G C 0.738 175.546 174.900 -0.154 0.000 1.203 349 G CA 0.625 45.678 45.100 -0.078 0.000 0.987 349 G HN 1.166 nan 8.290 nan 0.000 0.554 350 L N 2.027 123.193 121.223 -0.095 0.000 2.509 350 L HA 0.386 4.724 4.340 -0.003 0.000 0.222 350 L C 2.277 179.174 176.870 0.045 0.000 1.123 350 L CA 0.912 55.697 54.840 -0.092 0.000 0.856 350 L CB -0.350 41.700 42.059 -0.015 0.000 0.985 350 L HN 1.996 nan 8.230 nan 0.000 0.456 351 G N 1.439 110.274 108.800 0.058 0.000 2.221 351 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.265 351 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.265 351 G C -0.008 174.928 174.900 0.059 0.000 1.041 351 G CA 0.066 45.212 45.100 0.076 0.000 0.807 351 G HN 0.304 nan 8.290 nan 0.000 0.502 352 I N 0.733 121.339 120.570 0.059 0.000 2.530 352 I HA 0.664 4.832 4.170 -0.003 0.000 0.297 352 I C 0.459 176.546 176.117 -0.049 0.000 1.011 352 I CA -0.425 60.858 61.300 -0.029 0.000 1.107 352 I CB 2.222 40.166 38.000 -0.093 0.000 1.285 352 I HN 0.374 nan 8.210 nan 0.000 0.436 353 S N 4.006 119.606 115.700 -0.167 0.000 2.618 353 S HA 0.595 5.063 4.470 -0.003 0.000 0.277 353 S C -1.123 173.380 174.600 -0.162 0.000 1.138 353 S CA -0.747 57.404 58.200 -0.081 0.000 0.844 353 S CB 2.525 65.763 63.200 0.063 0.000 1.127 353 S HN 0.754 nan 8.310 nan 0.000 0.474 354 H N 0.000 119.000 119.070 -0.117 0.000 2.539 354 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 354 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 354 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496